REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ajq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIVSAIAANA LLESVTKFHC GVIYDYSTAE YVSYRPSDFG AYLDALEAEV DATA SEQUENCE ARGGLIVFHN GHKYDVPALT KLAKLQLNRE FHLPRENCID TLVLSRLIHS DATA SEQUENCE NLKDTDMGLL RSGKLPGKRF GSHALEAWGY RLGEMKGEYK DDFKRMLEEQ DATA SEQUENCE GEEYVDGMEW WNFNEEMMDY NVQDVVVTKA LLEKLLSDKH YFPPEIDFTD DATA SEQUENCE VGYTTFWSES LEAVDIEHRA AWLLAKQERN GFPFDTKAIE ELYVELAARR DATA SEQUENCE SELLRKLTET FGSWYQPKGG TEMFCHPRTG KPLPKYPRIK TPKVGGIFKX DATA SEQUENCE XXXXXXXXXX XXXXLDTREY VAGAPYTPVE HVVFNPSSRD HIQKKLQEAG DATA SEQUENCE WVPTKYTDKG APVVDDEVLE GVRVDDPEKQ AAIDLIKEYL MIQKRIGQSA DATA SEQUENCE EGDKAWLRYV AEDGKIHGSV NPNGAVTGRA THAFPNLAQI PGVRSPYGEQ DATA SEQUENCE CRAAFGAEHH LDGITGKPWV QAGIDASGLE LRCLAHFMAR FDNGEYAHEI DATA SEQUENCE LNGDIHTKNQ IAAELPTRDN AKTFIYGFLY GAGDEKIGQI VGAGKERGKE DATA SEQUENCE LKKKFLENTP AIAALRESIQ QTLVESSQWV AGEQQVKWKR RWIKGLDGRK DATA SEQUENCE VHVRSPHAAL NTLLQSAGAL ICKLWIIKTE EMLVEKGLKH GWDGDFAYMA DATA SEQUENCE WVHDEIQVGC RTEEIAQVVI ETAQEAMRWV GDHWNFRCLL DTEGKMGPNW DATA SEQUENCE AICH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 I N 2.276 122.854 120.570 0.013 0.000 2.646 2 I HA 0.872 5.041 4.170 -0.002 0.000 0.299 2 I C -1.429 174.664 176.117 -0.039 0.000 1.036 2 I CA -0.927 60.357 61.300 -0.027 0.000 1.074 2 I CB 2.243 40.181 38.000 -0.103 0.000 1.258 2 I HN 0.406 nan 8.210 nan 0.000 0.430 3 V N 4.021 123.929 119.914 -0.011 0.000 2.513 3 V HA 0.665 4.783 4.120 -0.002 0.000 0.299 3 V C 0.039 176.100 176.094 -0.055 0.000 1.035 3 V CA -0.178 62.108 62.300 -0.024 0.000 0.889 3 V CB 1.463 33.316 31.823 0.049 0.000 0.988 3 V HN 0.915 nan 8.190 nan 0.000 0.440 4 S N 2.320 117.930 115.700 -0.151 0.000 2.638 4 S HA 0.966 5.435 4.470 -0.002 0.000 0.274 4 S C -1.099 173.665 174.600 0.274 0.000 1.157 4 S CA 0.192 58.387 58.200 -0.008 0.000 0.826 4 S CB 2.054 65.152 63.200 -0.170 0.000 1.139 4 S HN 1.505 nan 8.310 nan 0.000 0.474 5 A N 1.344 124.446 122.820 0.471 0.000 2.605 5 A HA 0.796 5.114 4.320 -0.002 0.000 0.294 5 A C -1.069 176.752 177.584 0.395 0.000 1.062 5 A CA -0.571 51.761 52.037 0.492 0.000 0.682 5 A CB 0.724 19.920 19.000 0.328 0.000 1.278 5 A HN 1.458 nan 8.150 nan 0.000 0.410 6 I N -2.475 118.265 120.570 0.283 0.000 3.466 6 I HA 1.017 5.186 4.170 -0.002 0.000 0.311 6 I C -0.372 175.760 176.117 0.024 0.000 1.155 6 I CA -1.319 60.057 61.300 0.127 0.000 0.959 6 I CB 2.134 40.233 38.000 0.165 0.000 1.332 6 I HN 1.389 nan 8.210 nan 0.000 0.483 7 A N 1.215 123.979 122.820 -0.093 0.000 2.517 7 A HA 0.941 5.260 4.320 -0.002 0.000 0.297 7 A C -1.005 176.470 177.584 -0.181 0.000 1.050 7 A CA -0.016 51.954 52.037 -0.110 0.000 0.694 7 A CB 1.426 20.507 19.000 0.134 0.000 1.277 7 A HN 1.489 nan 8.150 nan 0.000 0.400 8 A N 1.307 124.002 122.820 -0.207 0.000 2.530 8 A HA 0.720 5.039 4.320 -0.002 0.000 0.288 8 A C 0.621 178.037 177.584 -0.279 0.000 1.172 8 A CA -0.111 51.721 52.037 -0.341 0.000 0.733 8 A CB 0.693 19.595 19.000 -0.162 0.000 1.320 8 A HN 1.270 nan 8.150 nan 0.000 0.419 9 N N 0.075 118.558 118.700 -0.361 0.000 2.550 9 N HA 0.291 5.029 4.740 -0.002 0.000 0.186 9 N C 0.216 175.809 175.510 0.138 0.000 1.110 9 N CA 1.233 54.299 53.050 0.026 0.000 0.912 9 N CB 0.014 38.524 38.487 0.039 0.000 0.968 9 N HN 1.318 nan 8.380 nan 0.000 0.448 10 A N -0.497 122.332 122.820 0.015 0.000 2.483 10 A HA 0.471 4.790 4.320 -0.002 0.000 0.294 10 A C -1.012 176.564 177.584 -0.013 0.000 1.077 10 A CA -0.857 51.193 52.037 0.021 0.000 0.633 10 A CB -0.042 18.998 19.000 0.068 0.000 1.318 10 A HN 0.074 nan 8.150 nan 0.000 0.455 11 L N 0.656 121.869 121.223 -0.017 0.000 2.479 11 L HA 0.074 4.413 4.340 -0.002 0.000 0.270 11 L C 1.901 178.851 176.870 0.133 0.000 1.236 11 L CA -0.243 54.607 54.840 0.016 0.000 0.823 11 L CB 0.169 42.215 42.059 -0.021 0.000 1.098 11 L HN 0.887 nan 8.230 nan 0.000 0.500 12 L N 1.237 122.606 121.223 0.243 0.000 2.051 12 L HA -0.250 4.089 4.340 -0.002 0.000 0.214 12 L C 2.253 179.120 176.870 -0.006 0.000 1.076 12 L CA 1.846 56.738 54.840 0.086 0.000 0.758 12 L CB -0.539 41.543 42.059 0.039 0.000 0.890 12 L HN 0.624 nan 8.230 nan 0.000 0.433 13 E N 0.060 120.255 120.200 -0.010 0.000 2.065 13 E HA -0.181 4.167 4.350 -0.002 0.000 0.201 13 E C 1.649 178.228 176.600 -0.036 0.000 1.016 13 E CA 1.723 58.096 56.400 -0.046 0.000 0.818 13 E CB -0.525 29.151 29.700 -0.040 0.000 0.749 13 E HN 0.690 nan 8.360 nan 0.000 0.453 14 S N -0.611 115.081 115.700 -0.014 0.000 2.668 14 S HA 0.343 4.812 4.470 -0.002 0.000 0.244 14 S C -0.128 174.468 174.600 -0.007 0.000 1.140 14 S CA -0.716 57.477 58.200 -0.012 0.000 1.134 14 S CB 0.249 63.446 63.200 -0.004 0.000 0.954 14 S HN 0.050 nan 8.310 nan 0.000 0.490 15 V N 2.782 122.686 119.914 -0.016 0.000 2.583 15 V HA 0.549 4.668 4.120 -0.002 0.000 0.287 15 V C 1.137 177.201 176.094 -0.049 0.000 1.051 15 V CA 0.937 63.220 62.300 -0.028 0.000 1.010 15 V CB 1.407 33.209 31.823 -0.034 0.000 0.988 15 V HN 0.805 nan 8.190 nan 0.000 0.478 16 T N 2.577 117.096 114.554 -0.059 0.000 3.010 16 T HA 0.281 4.630 4.350 -0.002 0.000 0.252 16 T C 0.286 174.936 174.700 -0.083 0.000 0.963 16 T CA 0.051 62.117 62.100 -0.057 0.000 0.952 16 T CB 0.081 68.929 68.868 -0.033 0.000 1.182 16 T HN 0.701 nan 8.240 nan 0.000 0.495 17 K N 0.751 121.077 120.400 -0.123 0.000 2.378 17 K HA 0.624 4.943 4.320 -0.002 0.000 0.252 17 K C -1.531 174.889 176.600 -0.301 0.000 0.931 17 K CA -1.079 55.113 56.287 -0.158 0.000 0.794 17 K CB 1.879 34.341 32.500 -0.064 0.000 1.181 17 K HN 0.091 nan 8.250 nan 0.000 0.425 18 F N 4.768 124.421 119.950 -0.496 0.000 2.444 18 F HA 0.220 4.745 4.527 -0.002 0.000 0.360 18 F C 0.587 176.174 175.800 -0.356 0.000 1.106 18 F CA -0.022 57.621 58.000 -0.595 0.000 1.170 18 F CB 0.442 38.752 39.000 -1.149 0.000 1.113 18 F HN 0.661 nan 8.300 nan 0.000 0.521 19 H N 5.162 123.758 119.070 -0.790 0.000 2.275 19 H HA 0.135 4.690 4.556 -0.002 0.000 0.315 19 H C 0.669 175.273 175.328 -1.206 0.000 1.058 19 H CA 1.172 56.803 56.048 -0.695 0.000 1.387 19 H CB -0.416 29.212 29.762 -0.222 0.000 1.435 19 H HN 0.658 nan 8.280 nan 0.000 0.530 20 C N -1.293 117.447 119.300 -0.934 0.000 3.285 20 C HA 0.926 5.385 4.460 -0.002 0.000 0.320 20 C C 0.421 175.092 174.990 -0.532 0.000 1.411 20 C CA -0.327 58.234 59.018 -0.763 0.000 1.429 20 C CB 1.687 29.232 27.740 -0.326 0.000 1.812 20 C HN 0.686 nan 8.230 nan 0.000 0.454 21 G N -0.343 108.366 108.800 -0.152 0.000 2.720 21 G HA2 0.666 4.624 3.960 -0.002 0.000 0.295 21 G HA3 0.666 4.624 3.960 -0.002 0.000 0.295 21 G C -2.010 173.057 174.900 0.278 0.000 1.437 21 G CA -0.464 44.615 45.100 -0.035 0.000 0.886 21 G HN 1.271 nan 8.290 nan 0.000 0.509 22 V N 1.579 121.711 119.914 0.363 0.000 2.638 22 V HA 0.577 4.696 4.120 -0.002 0.000 0.306 22 V C -0.434 175.911 176.094 0.418 0.000 1.052 22 V CA -0.628 61.929 62.300 0.429 0.000 0.885 22 V CB 1.817 33.852 31.823 0.353 0.000 0.999 22 V HN 0.675 nan 8.190 nan 0.000 0.424 23 I N 4.383 125.192 120.570 0.397 0.000 2.410 23 I HA 0.370 4.539 4.170 -0.002 0.000 0.286 23 I C -1.398 174.780 176.117 0.102 0.000 1.009 23 I CA -0.695 60.733 61.300 0.214 0.000 1.111 23 I CB 1.719 39.813 38.000 0.157 0.000 1.262 23 I HN 0.685 nan 8.210 nan 0.000 0.443 24 Y N 6.701 126.905 120.300 -0.161 0.000 2.434 24 Y HA 0.323 4.871 4.550 -0.002 0.000 0.341 24 Y C -0.224 175.470 175.900 -0.344 0.000 0.965 24 Y CA -0.512 57.335 58.100 -0.422 0.000 1.205 24 Y CB 0.596 38.615 38.460 -0.735 0.000 1.121 24 Y HN 0.471 nan 8.280 nan 0.000 0.507 25 D N 4.174 124.099 120.400 -0.792 0.000 2.256 25 D HA 0.019 4.658 4.640 -0.002 0.000 0.250 25 D C 0.117 175.891 176.300 -0.877 0.000 1.093 25 D CA 0.143 53.798 54.000 -0.575 0.000 0.882 25 D CB 0.955 41.565 40.800 -0.316 0.000 1.185 25 D HN 0.717 nan 8.370 nan 0.000 0.437 26 Y N 1.221 121.269 120.300 -0.419 0.000 2.337 26 Y HA -0.168 4.381 4.550 -0.002 0.000 0.293 26 Y C 2.642 178.429 175.900 -0.189 0.000 1.123 26 Y CA 1.248 59.194 58.100 -0.256 0.000 1.201 26 Y CB -0.063 38.360 38.460 -0.062 0.000 1.011 26 Y HN 0.465 nan 8.280 nan 0.000 0.545 27 S N -1.069 114.619 115.700 -0.020 0.000 2.356 27 S HA -0.222 4.246 4.470 -0.002 0.000 0.223 27 S C 2.088 176.649 174.600 -0.065 0.000 1.032 27 S CA 1.841 60.024 58.200 -0.028 0.000 1.005 27 S CB -1.228 61.950 63.200 -0.036 0.000 0.867 27 S HN 0.551 nan 8.310 nan 0.000 0.449 28 T N -1.784 112.690 114.554 -0.134 0.000 2.937 28 T HA 0.507 4.856 4.350 -0.002 0.000 0.260 28 T C 1.387 176.004 174.700 -0.138 0.000 1.051 28 T CA 1.228 63.255 62.100 -0.122 0.000 1.141 28 T CB -0.662 68.129 68.868 -0.128 0.000 0.879 28 T HN 1.594 nan 8.240 nan 0.000 0.459 29 A N -0.148 122.494 122.820 -0.295 0.000 3.300 29 A HA -0.028 4.290 4.320 -0.002 0.000 0.234 29 A C 0.153 177.671 177.584 -0.110 0.000 1.310 29 A CA 0.901 52.797 52.037 -0.234 0.000 1.123 29 A CB -2.311 16.692 19.000 0.005 0.000 1.143 29 A HN 0.774 nan 8.150 nan 0.000 0.853 30 E N -0.870 119.188 120.200 -0.238 0.000 2.340 30 E HA 0.702 5.051 4.350 -0.002 0.000 0.273 30 E C -0.519 176.082 176.600 0.002 0.000 0.891 30 E CA -0.766 55.655 56.400 0.036 0.000 0.757 30 E CB 0.631 30.376 29.700 0.075 0.000 1.231 30 E HN 0.332 nan 8.360 nan 0.000 0.439 31 Y N 1.024 121.407 120.300 0.137 0.000 2.357 31 Y HA 0.472 5.020 4.550 -0.002 0.000 0.340 31 Y C 0.169 176.123 175.900 0.089 0.000 1.260 31 Y CA -0.388 57.803 58.100 0.152 0.000 1.425 31 Y CB 0.793 39.351 38.460 0.163 0.000 1.326 31 Y HN 0.188 nan 8.280 nan 0.000 0.580 32 V N 1.722 121.804 119.914 0.279 0.000 2.612 32 V HA 0.312 4.430 4.120 -0.002 0.000 0.301 32 V C -0.606 175.626 176.094 0.230 0.000 1.059 32 V CA -1.039 61.365 62.300 0.172 0.000 0.886 32 V CB 1.854 33.765 31.823 0.147 0.000 1.007 32 V HN 0.807 nan 8.190 nan 0.000 0.426 33 S N 3.554 119.302 115.700 0.080 0.000 2.617 33 S HA 0.794 5.263 4.470 -0.002 0.000 0.283 33 S C -1.269 173.310 174.600 -0.035 0.000 1.189 33 S CA -0.354 57.930 58.200 0.140 0.000 1.036 33 S CB 0.959 64.225 63.200 0.109 0.000 1.014 33 S HN 0.553 nan 8.310 nan 0.000 0.522 34 Y N 0.905 121.291 120.300 0.143 0.000 2.354 34 Y HA 0.459 5.008 4.550 -0.002 0.000 0.330 34 Y C 0.428 176.339 175.900 0.018 0.000 1.011 34 Y CA -0.809 57.379 58.100 0.147 0.000 1.099 34 Y CB 1.301 39.929 38.460 0.281 0.000 1.179 34 Y HN 0.472 nan 8.280 nan 0.000 0.442 35 R N 3.229 123.786 120.500 0.096 0.000 2.782 35 R HA 0.397 4.736 4.340 -0.002 0.000 0.258 35 R C -1.883 174.374 176.300 -0.071 0.000 1.055 35 R CA -2.026 53.951 56.100 -0.205 0.000 1.065 35 R CB 0.539 30.769 30.300 -0.118 0.000 1.172 35 R HN 0.296 nan 8.270 nan 0.000 0.510 36 P HA -0.299 nan 4.420 nan 0.000 0.226 36 P C 0.639 178.043 177.300 0.174 0.000 1.154 36 P CA 1.808 64.908 63.100 -0.001 0.000 0.918 36 P CB 0.126 31.802 31.700 -0.039 0.000 0.790 37 S N -1.573 114.204 115.700 0.128 0.000 2.481 37 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 37 S C 1.050 175.757 174.600 0.178 0.000 0.996 37 S CA 1.003 59.288 58.200 0.142 0.000 0.942 37 S CB -0.556 62.706 63.200 0.104 0.000 0.768 37 S HN 0.284 nan 8.310 nan 0.000 0.520 38 D N 0.324 120.870 120.400 0.244 0.000 2.342 38 D HA 0.169 4.807 4.640 -0.002 0.000 0.221 38 D C 0.951 177.487 176.300 0.395 0.000 1.101 38 D CA -0.113 54.078 54.000 0.318 0.000 0.837 38 D CB -0.022 40.995 40.800 0.361 0.000 0.938 38 D HN 0.257 nan 8.370 nan 0.000 0.508 39 F N 2.386 122.410 119.950 0.124 0.000 2.126 39 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 39 F C 2.202 177.873 175.800 -0.215 0.000 1.096 39 F CA 1.563 59.415 58.000 -0.248 0.000 1.255 39 F CB -0.545 38.221 39.000 -0.390 0.000 0.997 39 F HN 0.012 nan 8.300 nan 0.000 0.479 40 G N -0.616 108.056 108.800 -0.213 0.000 2.432 40 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 40 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 40 G C 1.776 176.549 174.900 -0.212 0.000 1.135 40 G CA 0.791 45.703 45.100 -0.312 0.000 0.767 40 G HN 0.617 nan 8.290 nan 0.000 0.550 41 A N -0.201 122.609 122.820 -0.017 0.000 1.930 41 A HA 0.128 4.447 4.320 -0.002 0.000 0.215 41 A C 2.115 179.720 177.584 0.034 0.000 1.176 41 A CA 1.362 53.456 52.037 0.094 0.000 0.632 41 A CB -0.575 18.587 19.000 0.270 0.000 0.819 41 A HN 0.420 nan 8.150 nan 0.000 0.445 42 Y N 0.877 121.016 120.300 -0.267 0.000 2.128 42 Y HA -0.208 4.341 4.550 -0.002 0.000 0.284 42 Y C 1.838 177.397 175.900 -0.567 0.000 1.154 42 Y CA 2.018 59.607 58.100 -0.851 0.000 1.149 42 Y CB -0.330 37.694 38.460 -0.725 0.000 0.976 42 Y HN 0.212 nan 8.280 nan 0.000 0.505 43 L N -0.150 120.703 121.223 -0.615 0.000 2.201 43 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 43 L C 2.030 178.655 176.870 -0.410 0.000 1.105 43 L CA 1.267 55.653 54.840 -0.756 0.000 0.775 43 L CB -0.523 40.910 42.059 -1.043 0.000 0.913 43 L HN 0.241 nan 8.230 nan 0.000 0.440 44 D N 0.175 120.402 120.400 -0.288 0.000 2.149 44 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 44 D C 2.232 178.457 176.300 -0.125 0.000 0.972 44 D CA 1.352 55.266 54.000 -0.144 0.000 0.835 44 D CB 0.162 40.911 40.800 -0.086 0.000 0.966 44 D HN 0.307 nan 8.370 nan 0.000 0.476 45 A N 1.253 123.963 122.820 -0.183 0.000 1.858 45 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 45 A C 2.418 179.897 177.584 -0.175 0.000 1.190 45 A CA 0.962 52.905 52.037 -0.155 0.000 0.617 45 A CB -0.870 18.016 19.000 -0.190 0.000 0.827 45 A HN 0.191 nan 8.150 nan 0.000 0.443 46 L N -0.622 120.441 121.223 -0.267 0.000 2.079 46 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 46 L C 2.462 179.327 176.870 -0.009 0.000 1.081 46 L CA 1.708 56.467 54.840 -0.134 0.000 0.752 46 L CB -0.748 41.271 42.059 -0.067 0.000 0.896 46 L HN 0.496 nan 8.230 nan 0.000 0.433 47 E N 0.163 120.377 120.200 0.023 0.000 2.274 47 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 47 E C 2.257 178.853 176.600 -0.008 0.000 0.996 47 E CA 0.836 57.257 56.400 0.035 0.000 0.840 47 E CB -0.032 29.706 29.700 0.063 0.000 0.772 47 E HN 0.504 nan 8.360 nan 0.000 0.491 48 A N 1.467 124.272 122.820 -0.026 0.000 1.898 48 A HA -0.171 4.148 4.320 -0.002 0.000 0.214 48 A C 2.071 179.642 177.584 -0.022 0.000 1.183 48 A CA 1.256 53.279 52.037 -0.023 0.000 0.622 48 A CB -0.231 18.752 19.000 -0.028 0.000 0.824 48 A HN 0.092 nan 8.150 nan 0.000 0.444 49 E N 0.087 120.267 120.200 -0.034 0.000 2.209 49 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 49 E C 1.618 178.210 176.600 -0.013 0.000 0.993 49 E CA 1.566 57.947 56.400 -0.032 0.000 0.819 49 E CB -0.286 29.382 29.700 -0.054 0.000 0.745 49 E HN 0.280 nan 8.360 nan 0.000 0.477 50 V N 0.039 119.943 119.914 -0.017 0.000 2.788 50 V HA 0.012 4.130 4.120 -0.002 0.000 0.251 50 V C 2.164 178.263 176.094 0.007 0.000 1.068 50 V CA 1.248 63.538 62.300 -0.018 0.000 1.090 50 V CB -0.336 31.456 31.823 -0.051 0.000 0.710 50 V HN 0.397 nan 8.190 nan 0.000 0.467 51 A N 1.448 124.269 122.820 0.002 0.000 2.014 51 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 51 A C 2.086 179.682 177.584 0.021 0.000 1.163 51 A CA 1.300 53.342 52.037 0.009 0.000 0.652 51 A CB -0.316 18.683 19.000 -0.001 0.000 0.808 51 A HN 0.685 nan 8.150 nan 0.000 0.449 52 R N -1.226 119.286 120.500 0.020 0.000 2.609 52 R HA 0.393 4.732 4.340 -0.002 0.000 0.326 52 R C 0.859 177.184 176.300 0.041 0.000 1.090 52 R CA 0.448 56.559 56.100 0.019 0.000 1.072 52 R CB -0.792 29.509 30.300 0.001 0.000 1.330 52 R HN 0.528 nan 8.270 nan 0.000 0.572 53 G N 0.261 109.120 108.800 0.097 0.000 2.233 53 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.270 53 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.270 53 G C 0.373 175.389 174.900 0.192 0.000 1.011 53 G CA 0.241 45.462 45.100 0.203 0.000 0.762 53 G HN 0.704 nan 8.290 nan 0.000 0.511 54 G N -1.387 107.471 108.800 0.096 0.000 2.535 54 G HA2 0.673 4.632 3.960 -0.002 0.000 0.282 54 G HA3 0.673 4.632 3.960 -0.002 0.000 0.282 54 G C 0.024 174.936 174.900 0.019 0.000 1.350 54 G CA -0.829 44.294 45.100 0.037 0.000 1.039 54 G HN 0.635 nan 8.290 nan 0.000 0.509 55 L N -0.817 120.369 121.223 -0.061 0.000 2.341 55 L HA 0.579 4.918 4.340 -0.002 0.000 0.267 55 L C -0.643 176.156 176.870 -0.120 0.000 1.009 55 L CA -0.737 54.023 54.840 -0.135 0.000 0.819 55 L CB 2.335 44.209 42.059 -0.308 0.000 1.323 55 L HN 0.282 nan 8.230 nan 0.000 0.425 56 I N 1.995 122.497 120.570 -0.112 0.000 2.439 56 I HA 0.339 4.508 4.170 -0.002 0.000 0.285 56 I C -0.772 175.260 176.117 -0.142 0.000 1.021 56 I CA -0.713 60.499 61.300 -0.145 0.000 1.091 56 I CB 2.074 40.011 38.000 -0.105 0.000 1.242 56 I HN 0.136 nan 8.210 nan 0.000 0.439 57 V N 6.680 126.478 119.914 -0.194 0.000 2.407 57 V HA 0.461 4.580 4.120 -0.002 0.000 0.278 57 V C -0.532 175.485 176.094 -0.128 0.000 1.037 57 V CA -0.280 61.972 62.300 -0.080 0.000 0.900 57 V CB 1.151 32.965 31.823 -0.016 0.000 0.983 57 V HN 0.379 nan 8.190 nan 0.000 0.459 58 F N 1.967 122.017 119.950 0.168 0.000 2.588 58 F HA 0.484 5.009 4.527 -0.002 0.000 0.314 58 F C -0.126 175.785 175.800 0.184 0.000 1.069 58 F CA -0.962 57.154 58.000 0.195 0.000 0.931 58 F CB 1.821 40.948 39.000 0.212 0.000 1.260 58 F HN 0.541 nan 8.300 nan 0.000 0.465 59 H N 2.021 121.307 119.070 0.360 0.000 2.594 59 H HA 0.292 4.847 4.556 -0.002 0.000 0.304 59 H C 0.302 175.750 175.328 0.199 0.000 1.068 59 H CA -0.169 56.013 56.048 0.222 0.000 1.308 59 H CB 0.479 30.351 29.762 0.183 0.000 1.409 59 H HN 0.587 nan 8.280 nan 0.000 0.460 60 N N 2.480 121.020 118.700 -0.267 0.000 2.780 60 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 60 N C 0.961 176.495 175.510 0.040 0.000 1.102 60 N CA 1.032 54.004 53.050 -0.130 0.000 0.697 60 N CB -1.143 37.294 38.487 -0.085 0.000 1.028 60 N HN 0.858 nan 8.380 nan 0.000 0.554 61 G N -1.138 107.725 108.800 0.104 0.000 2.453 61 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.215 61 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.215 61 G C 1.103 176.100 174.900 0.163 0.000 1.147 61 G CA 0.807 45.964 45.100 0.096 0.000 0.802 61 G HN 0.554 nan 8.290 nan 0.000 0.535 62 H N 0.258 119.360 119.070 0.054 0.000 2.353 62 H HA 0.023 4.578 4.556 -0.002 0.000 0.300 62 H C 2.311 177.531 175.328 -0.180 0.000 1.090 62 H CA 1.445 57.476 56.048 -0.029 0.000 1.327 62 H CB 0.029 29.853 29.762 0.103 0.000 1.383 62 H HN 0.382 nan 8.280 nan 0.000 0.508 63 K N -1.519 118.907 120.400 0.043 0.000 2.262 63 K HA -0.061 4.258 4.320 -0.002 0.000 0.200 63 K C 1.308 177.905 176.600 -0.004 0.000 1.049 63 K CA 0.441 56.722 56.287 -0.011 0.000 0.979 63 K CB 0.363 32.883 32.500 0.033 0.000 0.773 63 K HN 0.189 nan 8.250 nan 0.000 0.474 64 Y N 0.548 120.781 120.300 -0.111 0.000 2.972 64 Y HA 0.091 4.640 4.550 -0.002 0.000 0.211 64 Y C 1.093 176.888 175.900 -0.176 0.000 0.969 64 Y CA 0.886 58.906 58.100 -0.134 0.000 1.574 64 Y CB -0.134 38.254 38.460 -0.120 0.000 1.364 64 Y HN -0.012 nan 8.280 nan 0.000 0.467 65 D N 0.350 120.557 120.400 -0.323 0.000 2.154 65 D HA -0.251 4.388 4.640 -0.002 0.000 0.190 65 D C 2.206 178.220 176.300 -0.476 0.000 1.003 65 D CA 2.652 56.344 54.000 -0.513 0.000 0.849 65 D CB -0.571 39.752 40.800 -0.796 0.000 0.942 65 D HN 0.244 nan 8.370 nan 0.000 0.446 66 V N 1.136 120.830 119.914 -0.368 0.000 2.295 66 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 66 V C -0.753 175.229 176.094 -0.188 0.000 1.049 66 V CA 1.863 64.056 62.300 -0.179 0.000 1.024 66 V CB -1.441 30.321 31.823 -0.101 0.000 0.648 66 V HN 0.273 nan 8.190 nan 0.000 0.447 67 P HA -0.069 nan 4.420 nan 0.000 0.222 67 P C 1.510 178.666 177.300 -0.240 0.000 1.153 67 P CA 1.811 64.757 63.100 -0.257 0.000 0.798 67 P CB 0.059 31.581 31.700 -0.297 0.000 0.796 68 A N 0.490 123.081 122.820 -0.382 0.000 1.930 68 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 68 A C 2.354 179.827 177.584 -0.185 0.000 1.175 68 A CA 1.105 52.893 52.037 -0.415 0.000 0.627 68 A CB -1.539 16.948 19.000 -0.855 0.000 0.815 68 A HN 0.124 nan 8.150 nan 0.000 0.443 69 L N -0.692 120.481 121.223 -0.084 0.000 2.275 69 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 69 L C 2.495 179.473 176.870 0.181 0.000 1.119 69 L CA 1.430 56.331 54.840 0.102 0.000 0.790 69 L CB -0.543 41.655 42.059 0.230 0.000 0.919 69 L HN 0.333 nan 8.230 nan 0.000 0.443 70 T N -0.902 113.725 114.554 0.122 0.000 2.896 70 T HA -0.145 4.204 4.350 -0.002 0.000 0.263 70 T C 1.923 176.634 174.700 0.017 0.000 1.050 70 T CA 0.950 63.095 62.100 0.076 0.000 1.140 70 T CB 0.126 69.001 68.868 0.011 0.000 0.877 70 T HN 0.237 nan 8.240 nan 0.000 0.457 71 K N 0.913 121.302 120.400 -0.018 0.000 2.031 71 K HA 0.086 4.405 4.320 -0.002 0.000 0.205 71 K C 2.176 178.770 176.600 -0.010 0.000 1.049 71 K CA 0.869 57.138 56.287 -0.029 0.000 0.939 71 K CB -0.204 32.254 32.500 -0.070 0.000 0.717 71 K HN 0.242 nan 8.250 nan 0.000 0.438 72 L N 0.623 121.839 121.223 -0.013 0.000 2.093 72 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 72 L C 2.541 179.495 176.870 0.140 0.000 1.085 72 L CA 1.080 55.915 54.840 -0.009 0.000 0.755 72 L CB -0.482 41.487 42.059 -0.151 0.000 0.904 72 L HN 0.286 nan 8.230 nan 0.000 0.435 73 A N -0.250 122.689 122.820 0.199 0.000 2.121 73 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 73 A C 2.251 179.866 177.584 0.052 0.000 1.154 73 A CA 1.578 53.694 52.037 0.132 0.000 0.679 73 A CB -0.222 18.735 19.000 -0.071 0.000 0.795 73 A HN 0.218 nan 8.150 nan 0.000 0.458 74 K N 0.383 120.808 120.400 0.041 0.000 2.099 74 K HA 0.107 4.426 4.320 -0.002 0.000 0.203 74 K C 1.737 178.352 176.600 0.025 0.000 1.047 74 K CA 1.292 57.590 56.287 0.020 0.000 0.963 74 K CB -0.443 32.064 32.500 0.012 0.000 0.759 74 K HN 0.487 nan 8.250 nan 0.000 0.451 75 L N -1.310 119.928 121.223 0.025 0.000 2.558 75 L HA 0.173 4.512 4.340 -0.002 0.000 0.225 75 L C 1.492 178.379 176.870 0.029 0.000 1.128 75 L CA 0.649 55.500 54.840 0.018 0.000 0.868 75 L CB 0.008 42.069 42.059 0.003 0.000 1.006 75 L HN 0.114 nan 8.230 nan 0.000 0.454 76 Q N 0.242 120.077 119.800 0.058 0.000 2.481 76 Q HA 0.251 4.590 4.340 -0.002 0.000 0.219 76 Q C 1.810 177.863 176.000 0.087 0.000 0.920 76 Q CA 0.501 56.352 55.803 0.080 0.000 0.915 76 Q CB 0.488 29.294 28.738 0.114 0.000 1.057 76 Q HN 0.515 nan 8.270 nan 0.000 0.581 77 L N 0.560 121.836 121.223 0.088 0.000 2.693 77 L HA 0.241 4.580 4.340 -0.002 0.000 0.235 77 L C 0.179 177.051 176.870 0.004 0.000 1.127 77 L CA -0.160 54.697 54.840 0.028 0.000 0.914 77 L CB -0.086 41.947 42.059 -0.043 0.000 1.193 77 L HN 0.281 nan 8.230 nan 0.000 0.502 78 N N 1.781 120.490 118.700 0.016 0.000 2.708 78 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 78 N C 0.161 175.667 175.510 -0.006 0.000 1.097 78 N CA 0.535 53.590 53.050 0.008 0.000 0.710 78 N CB -0.524 37.968 38.487 0.009 0.000 1.032 78 N HN 0.386 nan 8.380 nan 0.000 0.551 79 R N 0.364 120.852 120.500 -0.021 0.000 2.532 79 R HA 0.253 4.592 4.340 -0.002 0.000 0.295 79 R C -0.791 175.488 176.300 -0.034 0.000 0.968 79 R CA -0.581 55.497 56.100 -0.038 0.000 0.916 79 R CB 0.736 30.985 30.300 -0.086 0.000 1.124 79 R HN 0.130 nan 8.270 nan 0.000 0.463 80 E N 3.540 123.721 120.200 -0.031 0.000 2.152 80 E HA 0.108 4.456 4.350 -0.002 0.000 0.285 80 E C -1.281 175.251 176.600 -0.114 0.000 1.043 80 E CA -0.043 56.308 56.400 -0.082 0.000 0.839 80 E CB 0.574 30.270 29.700 -0.005 0.000 1.069 80 E HN 0.306 nan 8.360 nan 0.000 0.399 81 F N 4.449 124.100 119.950 -0.498 0.000 2.496 81 F HA 0.267 4.792 4.527 -0.002 0.000 0.341 81 F C -0.784 174.641 175.800 -0.624 0.000 1.134 81 F CA -0.657 57.089 58.000 -0.423 0.000 0.968 81 F CB 0.796 39.631 39.000 -0.275 0.000 1.205 81 F HN 0.298 nan 8.300 nan 0.000 0.436 82 H N 7.714 126.438 119.070 -0.576 0.000 3.036 82 H HA 0.293 4.847 4.556 -0.002 0.000 0.295 82 H C -0.647 174.387 175.328 -0.490 0.000 1.124 82 H CA -0.583 55.206 56.048 -0.431 0.000 1.507 82 H CB 1.524 31.167 29.762 -0.199 0.000 1.591 82 H HN 0.543 nan 8.280 nan 0.000 0.510 83 L N 4.749 125.706 121.223 -0.443 0.000 2.418 83 L HA 0.158 4.497 4.340 -0.002 0.000 0.274 83 L C -1.815 175.030 176.870 -0.041 0.000 1.135 83 L CA -1.537 53.159 54.840 -0.240 0.000 0.870 83 L CB 0.187 42.208 42.059 -0.064 0.000 1.154 83 L HN 0.210 nan 8.230 nan 0.000 0.462 84 P HA 0.022 nan 4.420 nan 0.000 0.268 84 P C 0.428 177.452 177.300 -0.460 0.000 1.204 84 P CA -0.290 62.658 63.100 -0.253 0.000 0.768 84 P CB 0.538 32.073 31.700 -0.275 0.000 0.842 85 R N 4.127 124.088 120.500 -0.899 0.000 2.103 85 R HA -0.213 4.126 4.340 -0.002 0.000 0.242 85 R C 1.515 177.356 176.300 -0.764 0.000 1.142 85 R CA 2.068 57.209 56.100 -1.599 0.000 0.960 85 R CB -0.284 28.854 30.300 -1.937 0.000 0.858 85 R HN 0.628 nan 8.270 nan 0.000 0.439 86 E N -0.521 119.348 120.200 -0.552 0.000 2.472 86 E HA -0.147 4.202 4.350 -0.002 0.000 0.200 86 E C 0.388 176.939 176.600 -0.080 0.000 1.046 86 E CA 1.202 57.429 56.400 -0.288 0.000 0.871 86 E CB -0.235 29.235 29.700 -0.383 0.000 0.806 86 E HN 0.466 nan 8.360 nan 0.000 0.533 87 N N -0.256 118.311 118.700 -0.222 0.000 2.236 87 N HA 0.105 4.844 4.740 -0.002 0.000 0.196 87 N C -0.729 174.785 175.510 0.006 0.000 1.114 87 N CA -0.043 52.925 53.050 -0.137 0.000 0.859 87 N CB 0.661 39.041 38.487 -0.177 0.000 0.982 87 N HN 0.106 nan 8.380 nan 0.000 0.493 88 C N 0.972 120.342 119.300 0.117 0.000 2.376 88 C HA 0.574 5.033 4.460 -0.002 0.000 0.335 88 C C 0.175 175.398 174.990 0.389 0.000 1.229 88 C CA -1.142 58.052 59.018 0.293 0.000 1.867 88 C CB 0.122 28.160 27.740 0.497 0.000 2.319 88 C HN 0.239 nan 8.230 nan 0.000 0.515 89 I N 2.241 122.972 120.570 0.269 0.000 2.509 89 I HA 0.368 4.537 4.170 -0.002 0.000 0.293 89 I C -0.900 175.418 176.117 0.335 0.000 1.020 89 I CA 0.018 61.438 61.300 0.200 0.000 1.088 89 I CB 1.844 39.760 38.000 -0.140 0.000 1.267 89 I HN 0.563 nan 8.210 nan 0.000 0.430 90 D N 3.569 124.244 120.400 0.458 0.000 2.469 90 D HA 0.158 4.797 4.640 -0.002 0.000 0.251 90 D C 1.013 177.379 176.300 0.110 0.000 1.173 90 D CA -0.273 53.805 54.000 0.129 0.000 0.882 90 D CB 1.772 42.368 40.800 -0.340 0.000 1.129 90 D HN 0.707 nan 8.370 nan 0.000 0.549 91 T N 1.245 115.878 114.554 0.131 0.000 2.833 91 T HA -0.207 4.142 4.350 -0.002 0.000 0.269 91 T C 1.906 176.652 174.700 0.077 0.000 1.054 91 T CA 0.572 62.758 62.100 0.143 0.000 1.135 91 T CB -0.052 68.967 68.868 0.251 0.000 0.869 91 T HN 0.311 nan 8.240 nan 0.000 0.466 92 L N 1.187 122.310 121.223 -0.167 0.000 2.141 92 L HA 0.121 4.460 4.340 -0.002 0.000 0.209 92 L C 2.439 179.242 176.870 -0.111 0.000 1.094 92 L CA 1.160 55.878 54.840 -0.204 0.000 0.763 92 L CB -0.640 41.102 42.059 -0.528 0.000 0.908 92 L HN 0.179 nan 8.230 nan 0.000 0.437 93 V N -0.563 119.248 119.914 -0.171 0.000 2.323 93 V HA -0.239 3.880 4.120 -0.002 0.000 0.244 93 V C 2.513 178.535 176.094 -0.121 0.000 1.041 93 V CA 1.802 63.970 62.300 -0.221 0.000 1.025 93 V CB -0.476 31.046 31.823 -0.501 0.000 0.656 93 V HN 0.403 nan 8.190 nan 0.000 0.451 94 L N 0.006 121.220 121.223 -0.015 0.000 2.046 94 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 94 L C 2.749 179.629 176.870 0.018 0.000 1.077 94 L CA 1.811 56.687 54.840 0.061 0.000 0.747 94 L CB -0.682 41.480 42.059 0.172 0.000 0.896 94 L HN 0.407 nan 8.230 nan 0.000 0.432 95 S N 0.109 115.859 115.700 0.083 0.000 2.370 95 S HA -0.216 4.252 4.470 -0.002 0.000 0.226 95 S C 2.103 176.875 174.600 0.288 0.000 1.033 95 S CA 1.424 59.786 58.200 0.270 0.000 1.011 95 S CB -0.121 63.352 63.200 0.454 0.000 0.852 95 S HN 0.343 nan 8.310 nan 0.000 0.457 96 R N -0.163 120.323 120.500 -0.023 0.000 2.235 96 R HA 0.074 4.412 4.340 -0.002 0.000 0.213 96 R C 2.142 178.409 176.300 -0.055 0.000 1.059 96 R CA 0.989 56.958 56.100 -0.218 0.000 0.997 96 R CB -0.238 29.857 30.300 -0.342 0.000 0.884 96 R HN 0.428 nan 8.270 nan 0.000 0.462 97 L N 0.116 121.301 121.223 -0.064 0.000 2.130 97 L HA 0.066 4.405 4.340 -0.002 0.000 0.200 97 L C 1.793 178.528 176.870 -0.226 0.000 1.075 97 L CA 1.470 56.247 54.840 -0.106 0.000 0.768 97 L CB -0.064 41.923 42.059 -0.119 0.000 0.933 97 L HN -0.001 nan 8.230 nan 0.000 0.451 98 I N -0.530 119.825 120.570 -0.358 0.000 2.233 98 I HA -0.158 4.011 4.170 -0.002 0.000 0.243 98 I C 0.626 176.522 176.117 -0.368 0.000 1.093 98 I CA 0.692 61.647 61.300 -0.576 0.000 1.380 98 I CB -0.275 37.335 38.000 -0.650 0.000 1.067 98 I HN 0.234 nan 8.210 nan 0.000 0.413 99 H N 0.938 120.055 119.070 0.078 0.000 2.432 99 H HA 0.244 4.798 4.556 -0.002 0.000 0.226 99 H C 0.822 176.267 175.328 0.195 0.000 1.634 99 H CA -0.026 56.120 56.048 0.165 0.000 1.253 99 H CB 0.357 30.321 29.762 0.337 0.000 1.584 99 H HN 0.192 nan 8.280 nan 0.000 0.545 100 S N -0.005 115.785 115.700 0.150 0.000 2.660 100 S HA -0.004 4.465 4.470 -0.002 0.000 0.227 100 S C 0.869 175.491 174.600 0.037 0.000 0.948 100 S CA -0.359 57.910 58.200 0.116 0.000 0.948 100 S CB -0.086 63.147 63.200 0.055 0.000 0.779 100 S HN 0.277 nan 8.310 nan 0.000 0.487 101 N N 0.271 118.965 118.700 -0.010 0.000 2.466 101 N HA 0.380 5.118 4.740 -0.002 0.000 0.272 101 N C 0.694 176.115 175.510 -0.148 0.000 1.455 101 N CA -0.124 52.828 53.050 -0.164 0.000 0.875 101 N CB -0.046 38.209 38.487 -0.387 0.000 1.372 101 N HN 0.241 nan 8.380 nan 0.000 0.492 102 L N 0.042 121.191 121.223 -0.123 0.000 2.129 102 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 102 L C 1.768 178.446 176.870 -0.321 0.000 1.087 102 L CA 0.900 55.590 54.840 -0.250 0.000 0.757 102 L CB -0.148 41.660 42.059 -0.418 0.000 0.896 102 L HN 0.180 nan 8.230 nan 0.000 0.434 103 K N -0.090 120.129 120.400 -0.302 0.000 2.520 103 K HA -0.148 4.171 4.320 -0.002 0.000 0.197 103 K C 0.898 177.441 176.600 -0.094 0.000 1.043 103 K CA 1.003 57.091 56.287 -0.332 0.000 0.944 103 K CB -0.180 32.218 32.500 -0.171 0.000 0.770 103 K HN 0.499 nan 8.250 nan 0.000 0.480 104 D N -1.497 118.848 120.400 -0.093 0.000 2.626 104 D HA 0.015 4.653 4.640 -0.002 0.000 0.274 104 D C 1.545 177.841 176.300 -0.007 0.000 1.045 104 D CA 0.479 54.473 54.000 -0.010 0.000 0.925 104 D CB -0.099 40.669 40.800 -0.053 0.000 1.260 104 D HN -0.031 nan 8.370 nan 0.000 0.490 105 T N 1.651 116.170 114.554 -0.059 0.000 2.720 105 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 105 T C 1.123 175.796 174.700 -0.045 0.000 1.037 105 T CA 1.493 63.567 62.100 -0.043 0.000 1.144 105 T CB -0.242 68.589 68.868 -0.062 0.000 0.864 105 T HN 0.016 nan 8.240 nan 0.000 0.444 106 D N 0.429 120.780 120.400 -0.082 0.000 2.277 106 D HA 0.070 4.708 4.640 -0.002 0.000 0.208 106 D C 1.988 178.377 176.300 0.148 0.000 0.962 106 D CA 0.298 54.276 54.000 -0.037 0.000 0.865 106 D CB -0.218 40.476 40.800 -0.176 0.000 0.939 106 D HN 0.163 nan 8.370 nan 0.000 0.510 107 M N 0.158 119.888 119.600 0.217 0.000 2.143 107 M HA -0.095 4.384 4.480 -0.002 0.000 0.258 107 M C 2.240 178.585 176.300 0.075 0.000 1.071 107 M CA 1.435 56.851 55.300 0.195 0.000 1.088 107 M CB -1.313 31.371 32.600 0.141 0.000 1.360 107 M HN 0.131 nan 8.290 nan 0.000 0.404 108 G N -0.635 108.198 108.800 0.055 0.000 2.430 108 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.216 108 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.216 108 G C 1.602 176.516 174.900 0.023 0.000 1.146 108 G CA 0.120 45.239 45.100 0.032 0.000 0.793 108 G HN 0.438 nan 8.290 nan 0.000 0.537 109 L N 0.243 121.480 121.223 0.024 0.000 2.376 109 L HA 0.125 4.464 4.340 -0.002 0.000 0.219 109 L C 2.512 179.390 176.870 0.013 0.000 1.133 109 L CA -0.110 54.738 54.840 0.013 0.000 0.816 109 L CB -0.205 41.847 42.059 -0.013 0.000 0.933 109 L HN 0.127 nan 8.230 nan 0.000 0.449 110 L N 0.266 121.502 121.223 0.021 0.000 2.068 110 L HA -0.094 4.245 4.340 -0.002 0.000 0.204 110 L C 2.704 179.555 176.870 -0.031 0.000 1.076 110 L CA 1.665 56.497 54.840 -0.013 0.000 0.753 110 L CB -0.539 41.483 42.059 -0.061 0.000 0.910 110 L HN 0.246 nan 8.230 nan 0.000 0.439 111 R N -0.726 119.758 120.500 -0.026 0.000 2.062 111 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 111 R C 2.280 178.574 176.300 -0.010 0.000 1.136 111 R CA 1.631 57.717 56.100 -0.023 0.000 0.948 111 R CB -0.492 29.797 30.300 -0.017 0.000 0.845 111 R HN 0.301 nan 8.270 nan 0.000 0.430 112 S N -0.327 115.374 115.700 0.001 0.000 2.372 112 S HA -0.092 4.377 4.470 -0.002 0.000 0.227 112 S C 1.044 175.650 174.600 0.010 0.000 1.044 112 S CA 1.323 59.528 58.200 0.009 0.000 1.050 112 S CB -0.343 62.866 63.200 0.016 0.000 0.901 112 S HN 0.712 nan 8.310 nan 0.000 0.447 113 G N 1.444 110.250 108.800 0.009 0.000 2.798 113 G HA2 0.005 3.964 3.960 -0.002 0.000 0.658 113 G HA3 0.005 3.964 3.960 -0.002 0.000 0.658 113 G C -0.167 174.756 174.900 0.037 0.000 1.148 113 G CA -0.134 44.974 45.100 0.015 0.000 1.200 113 G HN 0.530 nan 8.290 nan 0.000 0.519 114 K N -1.383 119.044 120.400 0.044 0.000 2.425 114 K HA 0.387 4.706 4.320 -0.002 0.000 0.135 114 K C 0.100 176.754 176.600 0.090 0.000 1.602 114 K CA 0.302 56.652 56.287 0.105 0.000 1.046 114 K CB -0.790 31.764 32.500 0.091 0.000 1.562 114 K HN 1.842 nan 8.250 nan 0.000 0.415 115 L N 0.978 122.186 121.223 -0.025 0.000 2.529 115 L HA 0.568 4.906 4.340 -0.002 0.000 0.258 115 L C -2.370 174.398 176.870 -0.170 0.000 1.032 115 L CA -1.526 53.236 54.840 -0.130 0.000 0.899 115 L CB 0.949 42.971 42.059 -0.061 0.000 1.174 115 L HN -0.123 nan 8.230 nan 0.000 0.458 116 P HA -0.003 nan 4.420 nan 0.000 0.302 116 P C 1.632 178.849 177.300 -0.139 0.000 1.472 116 P CA 1.927 64.883 63.100 -0.240 0.000 0.748 116 P CB -0.360 31.109 31.700 -0.386 0.000 1.560 117 G N 1.122 109.869 108.800 -0.088 0.000 3.815 117 G HA2 -0.480 3.478 3.960 -0.002 0.000 0.223 117 G HA3 -0.480 3.478 3.960 -0.002 0.000 0.223 117 G C 1.302 176.205 174.900 0.005 0.000 1.393 117 G CA 1.165 46.239 45.100 -0.043 0.000 1.209 117 G HN 0.535 nan 8.290 nan 0.000 0.635 118 K N 0.164 120.548 120.400 -0.028 0.000 2.283 118 K HA 0.074 4.393 4.320 -0.002 0.000 0.202 118 K C 1.980 178.579 176.600 -0.003 0.000 1.048 118 K CA 1.287 57.572 56.287 -0.003 0.000 0.948 118 K CB -0.017 32.471 32.500 -0.021 0.000 0.742 118 K HN 0.336 nan 8.250 nan 0.000 0.458 119 R N 0.796 121.264 120.500 -0.054 0.000 2.320 119 R HA 0.083 4.422 4.340 -0.002 0.000 0.211 119 R C -0.184 176.071 176.300 -0.076 0.000 0.931 119 R CA -0.289 55.754 56.100 -0.095 0.000 1.071 119 R CB -0.763 29.413 30.300 -0.206 0.000 1.025 119 R HN 0.223 nan 8.270 nan 0.000 0.495 120 F N 2.071 121.940 119.950 -0.134 0.000 2.504 120 F HA 0.214 4.740 4.527 -0.002 0.000 0.365 120 F C 1.158 176.886 175.800 -0.119 0.000 1.140 120 F CA 0.760 58.683 58.000 -0.128 0.000 1.077 120 F CB -0.089 38.856 39.000 -0.091 0.000 1.106 120 F HN 0.445 nan 8.300 nan 0.000 0.578 121 G N 3.356 111.724 108.800 -0.721 0.000 2.131 121 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.223 121 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.223 121 G C 0.210 174.877 174.900 -0.389 0.000 0.990 121 G CA 0.125 44.816 45.100 -0.682 0.000 0.671 121 G HN 0.954 nan 8.290 nan 0.000 0.521 122 S N -1.090 114.418 115.700 -0.320 0.000 2.562 122 S HA 0.596 5.065 4.470 -0.002 0.000 0.275 122 S C 0.979 175.434 174.600 -0.241 0.000 1.281 122 S CA -0.109 57.992 58.200 -0.165 0.000 1.045 122 S CB 0.738 63.883 63.200 -0.092 0.000 0.962 122 S HN 0.374 nan 8.310 nan 0.000 0.503 123 H N 2.024 121.105 119.070 0.019 0.000 2.586 123 H HA 0.466 5.021 4.556 -0.002 0.000 0.273 123 H C 0.969 176.520 175.328 0.372 0.000 0.997 123 H CA 0.410 56.584 56.048 0.210 0.000 1.177 123 H CB 0.288 30.218 29.762 0.279 0.000 1.471 123 H HN 0.697 nan 8.280 nan 0.000 0.538 124 A N 0.503 123.509 122.820 0.309 0.000 2.492 124 A HA -0.019 4.300 4.320 -0.002 0.000 0.236 124 A C 1.602 179.330 177.584 0.241 0.000 1.078 124 A CA -0.147 52.074 52.037 0.307 0.000 0.773 124 A CB 0.150 19.249 19.000 0.165 0.000 1.023 124 A HN 0.490 nan 8.150 nan 0.000 0.504 125 L N 0.786 122.054 121.223 0.075 0.000 1.989 125 L HA -0.240 4.099 4.340 -0.002 0.000 0.211 125 L C 3.167 180.099 176.870 0.103 0.000 1.071 125 L CA 2.425 57.201 54.840 -0.108 0.000 0.749 125 L CB -0.856 41.128 42.059 -0.125 0.000 0.890 125 L HN 1.062 nan 8.230 nan 0.000 0.431 126 E N -0.085 120.197 120.200 0.136 0.000 2.033 126 E HA -0.314 4.035 4.350 -0.002 0.000 0.199 126 E C 2.135 178.892 176.600 0.261 0.000 1.011 126 E CA 1.888 58.412 56.400 0.207 0.000 0.815 126 E CB -1.170 28.651 29.700 0.201 0.000 0.755 126 E HN 0.658 nan 8.360 nan 0.000 0.451 127 A N -0.465 122.436 122.820 0.134 0.000 1.903 127 A HA -0.175 4.143 4.320 -0.002 0.000 0.219 127 A C 2.208 179.778 177.584 -0.023 0.000 1.191 127 A CA 1.916 53.953 52.037 -0.001 0.000 0.638 127 A CB -1.019 17.894 19.000 -0.145 0.000 0.823 127 A HN 0.744 nan 8.150 nan 0.000 0.451 128 W N -0.508 120.814 121.300 0.037 0.000 2.402 128 W HA 0.084 4.742 4.660 -0.003 0.000 0.286 128 W C 2.481 179.019 176.519 0.032 0.000 1.221 128 W CA 0.848 58.195 57.345 0.003 0.000 1.257 128 W CB -0.335 29.105 29.460 -0.033 0.000 1.120 128 W HN 0.410 nan 8.180 nan 0.000 0.551 129 G N -0.961 107.995 108.800 0.260 0.000 2.462 129 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.220 129 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.220 129 G C 0.975 175.886 174.900 0.017 0.000 1.121 129 G CA 0.942 46.113 45.100 0.118 0.000 0.758 129 G HN 0.303 nan 8.290 nan 0.000 0.559 130 Y N -0.356 119.964 120.300 0.034 0.000 2.448 130 Y HA 0.239 4.788 4.550 -0.002 0.000 0.289 130 Y C 2.902 178.797 175.900 -0.009 0.000 1.114 130 Y CA 0.421 58.522 58.100 0.003 0.000 1.235 130 Y CB 0.166 38.609 38.460 -0.029 0.000 1.045 130 Y HN 0.024 nan 8.280 nan 0.000 0.554 131 R N -0.316 120.254 120.500 0.117 0.000 2.193 131 R HA 0.043 4.382 4.340 -0.002 0.000 0.213 131 R C 1.260 177.643 176.300 0.138 0.000 1.055 131 R CA 0.827 56.953 56.100 0.044 0.000 0.995 131 R CB -0.031 30.159 30.300 -0.183 0.000 0.893 131 R HN 0.335 nan 8.270 nan 0.000 0.459 132 L N -1.168 120.160 121.223 0.174 0.000 2.664 132 L HA 0.292 4.630 4.340 -0.002 0.000 0.233 132 L C 0.758 177.670 176.870 0.070 0.000 1.113 132 L CA 0.079 55.005 54.840 0.143 0.000 0.896 132 L CB 0.656 42.812 42.059 0.162 0.000 1.163 132 L HN 0.285 nan 8.230 nan 0.000 0.497 133 G N 1.205 110.028 108.800 0.038 0.000 2.298 133 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.287 133 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.287 133 G C 0.472 175.354 174.900 -0.030 0.000 1.075 133 G CA 0.170 45.264 45.100 -0.009 0.000 0.960 133 G HN 0.375 nan 8.290 nan 0.000 0.502 134 E N -0.934 119.238 120.200 -0.046 0.000 2.539 134 E HA 0.150 4.499 4.350 -0.002 0.000 0.215 134 E C 1.213 177.761 176.600 -0.086 0.000 0.965 134 E CA -0.101 56.273 56.400 -0.042 0.000 1.019 134 E CB 0.177 29.876 29.700 -0.002 0.000 1.059 134 E HN 0.497 nan 8.360 nan 0.000 0.496 135 M N 1.702 121.188 119.600 -0.190 0.000 2.184 135 M HA 0.084 4.563 4.480 -0.002 0.000 0.351 135 M C 1.101 177.285 176.300 -0.193 0.000 1.395 135 M CA 0.470 55.608 55.300 -0.271 0.000 1.117 135 M CB 0.679 32.833 32.600 -0.744 0.000 1.708 135 M HN -0.053 nan 8.290 nan 0.000 0.468 136 K N 1.624 121.975 120.400 -0.081 0.000 2.399 136 K HA 0.523 4.841 4.320 -0.002 0.000 0.196 136 K C 0.672 177.293 176.600 0.035 0.000 1.103 136 K CA 0.209 56.472 56.287 -0.041 0.000 0.986 136 K CB 0.699 33.168 32.500 -0.052 0.000 0.952 136 K HN 0.683 nan 8.250 nan 0.000 0.541 137 G N -0.091 108.789 108.800 0.134 0.000 2.349 137 G HA2 0.308 4.267 3.960 -0.002 0.000 0.294 137 G HA3 0.308 4.267 3.960 -0.002 0.000 0.294 137 G C -2.001 173.130 174.900 0.385 0.000 1.380 137 G CA -0.883 44.377 45.100 0.267 0.000 0.811 137 G HN 0.054 nan 8.290 nan 0.000 0.519 138 E N -0.872 119.390 120.200 0.104 0.000 2.293 138 E HA 0.364 4.712 4.350 -0.002 0.000 0.270 138 E C -0.111 175.999 176.600 -0.818 0.000 0.879 138 E CA -0.970 55.295 56.400 -0.225 0.000 0.756 138 E CB 2.634 32.312 29.700 -0.038 0.000 1.208 138 E HN 0.498 nan 8.360 nan 0.000 0.428 139 Y N 4.002 123.551 120.300 -1.253 0.000 2.053 139 Y HA -0.308 4.241 4.550 -0.002 0.000 0.277 139 Y C 2.288 177.883 175.900 -0.508 0.000 1.159 139 Y CA 2.381 59.840 58.100 -1.068 0.000 1.125 139 Y CB 0.053 38.136 38.460 -0.629 0.000 0.969 139 Y HN 0.535 nan 8.280 nan 0.000 0.492 140 K N 0.002 120.165 120.400 -0.396 0.000 2.020 140 K HA -0.240 4.078 4.320 -0.002 0.000 0.212 140 K C 1.714 178.133 176.600 -0.302 0.000 1.050 140 K CA 2.233 58.306 56.287 -0.357 0.000 0.929 140 K CB -0.413 32.009 32.500 -0.129 0.000 0.714 140 K HN 0.423 nan 8.250 nan 0.000 0.443 141 D N 0.317 120.575 120.400 -0.236 0.000 2.218 141 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 141 D C 1.139 177.326 176.300 -0.188 0.000 0.976 141 D CA 1.159 55.048 54.000 -0.185 0.000 0.853 141 D CB -0.158 40.578 40.800 -0.106 0.000 0.939 141 D HN 0.377 nan 8.370 nan 0.000 0.481 142 D N -1.386 118.878 120.400 -0.228 0.000 2.340 142 D HA -0.023 4.616 4.640 -0.002 0.000 0.220 142 D C 1.132 177.312 176.300 -0.199 0.000 1.039 142 D CA 0.032 53.943 54.000 -0.148 0.000 0.866 142 D CB 0.123 40.910 40.800 -0.023 0.000 0.913 142 D HN 0.030 nan 8.370 nan 0.000 0.523 143 F N 0.316 119.969 119.950 -0.495 0.000 2.490 143 F HA 0.171 4.697 4.527 -0.002 0.000 0.280 143 F C 2.347 177.901 175.800 -0.411 0.000 1.030 143 F CA 1.133 58.813 58.000 -0.534 0.000 1.367 143 F CB -0.411 38.107 39.000 -0.804 0.000 1.131 143 F HN -0.113 nan 8.300 nan 0.000 0.632 144 K N 1.919 122.104 120.400 -0.357 0.000 2.009 144 K HA -0.178 4.140 4.320 -0.002 0.000 0.210 144 K C 2.045 178.427 176.600 -0.362 0.000 1.049 144 K CA 2.079 58.086 56.287 -0.468 0.000 0.929 144 K CB -1.519 30.680 32.500 -0.501 0.000 0.714 144 K HN 0.613 nan 8.250 nan 0.000 0.440 145 R N -0.544 119.793 120.500 -0.273 0.000 2.115 145 R HA 0.021 4.360 4.340 -0.002 0.000 0.230 145 R C 2.289 178.458 176.300 -0.218 0.000 1.111 145 R CA 1.678 57.656 56.100 -0.204 0.000 0.976 145 R CB -0.528 29.684 30.300 -0.147 0.000 0.870 145 R HN 0.355 nan 8.270 nan 0.000 0.445 146 M N 0.856 120.294 119.600 -0.271 0.000 2.549 146 M HA 0.076 4.554 4.480 -0.002 0.000 0.260 146 M C 1.135 177.227 176.300 -0.347 0.000 1.076 146 M CA 1.031 56.166 55.300 -0.275 0.000 1.090 146 M CB 0.116 32.542 32.600 -0.290 0.000 1.418 146 M HN 0.284 nan 8.290 nan 0.000 0.486 147 L N -0.528 120.451 121.223 -0.406 0.000 2.667 147 L HA 0.243 4.582 4.340 -0.002 0.000 0.232 147 L C 1.378 178.111 176.870 -0.227 0.000 1.138 147 L CA 0.542 55.154 54.840 -0.380 0.000 0.921 147 L CB -0.371 41.402 42.059 -0.478 0.000 1.180 147 L HN 0.116 nan 8.230 nan 0.000 0.487 148 E N 0.089 120.174 120.200 -0.192 0.000 2.299 148 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 148 E C 1.502 178.036 176.600 -0.109 0.000 0.998 148 E CA 0.926 57.247 56.400 -0.132 0.000 0.851 148 E CB -0.025 29.604 29.700 -0.118 0.000 0.795 148 E HN 0.658 nan 8.360 nan 0.000 0.492 149 E N 1.293 121.420 120.200 -0.122 0.000 2.335 149 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 149 E C 1.086 177.633 176.600 -0.089 0.000 1.150 149 E CA 0.350 56.691 56.400 -0.097 0.000 1.001 149 E CB -0.550 29.089 29.700 -0.102 0.000 1.127 149 E HN 0.298 nan 8.360 nan 0.000 0.462 150 Q N -2.460 117.286 119.800 -0.090 0.000 1.784 150 Q HA 0.222 4.561 4.340 -0.002 0.000 0.191 150 Q C 1.236 177.201 176.000 -0.057 0.000 0.694 150 Q CA 0.040 55.800 55.803 -0.071 0.000 0.794 150 Q CB 0.917 29.606 28.738 -0.083 0.000 1.209 150 Q HN 0.769 nan 8.270 nan 0.000 0.406 151 G N 2.754 111.514 108.800 -0.067 0.000 2.393 151 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.299 151 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.299 151 G C -0.060 174.821 174.900 -0.031 0.000 0.990 151 G CA 1.115 46.185 45.100 -0.050 0.000 1.118 151 G HN 0.304 nan 8.290 nan 0.000 0.513 152 E N -0.520 119.662 120.200 -0.030 0.000 3.601 152 E HA 0.615 4.964 4.350 -0.002 0.000 0.273 152 E C 1.698 178.315 176.600 0.028 0.000 1.368 152 E CA 0.115 56.516 56.400 0.001 0.000 1.286 152 E CB 0.329 30.033 29.700 0.005 0.000 1.383 152 E HN 0.384 nan 8.360 nan 0.000 0.746 153 E N 0.117 120.350 120.200 0.055 0.000 2.364 153 E HA -0.018 4.331 4.350 -0.002 0.000 0.196 153 E C -0.160 176.520 176.600 0.135 0.000 0.990 153 E CA 0.377 56.820 56.400 0.072 0.000 0.886 153 E CB -0.369 29.361 29.700 0.050 0.000 0.866 153 E HN 0.511 nan 8.360 nan 0.000 0.493 154 Y N -1.555 118.736 120.300 -0.015 0.000 2.685 154 Y HA -0.126 4.423 4.550 -0.002 0.000 0.073 154 Y C 0.019 175.911 175.900 -0.014 0.000 1.831 154 Y CA -0.392 57.688 58.100 -0.032 0.000 1.271 154 Y CB -1.691 36.735 38.460 -0.056 0.000 1.918 154 Y HN 0.701 nan 8.280 nan 0.000 0.284 155 V N 3.740 123.352 119.914 -0.504 0.000 2.775 155 V HA 0.467 4.586 4.120 -0.002 0.000 0.299 155 V C 0.806 176.414 176.094 -0.810 0.000 1.062 155 V CA -0.044 62.009 62.300 -0.412 0.000 1.063 155 V CB 0.236 32.070 31.823 0.018 0.000 0.994 155 V HN 1.341 nan 8.190 nan 0.000 0.483 156 D N 3.818 123.952 120.400 -0.443 0.000 2.536 156 D HA 0.523 5.161 4.640 -0.002 0.000 0.260 156 D C 1.239 177.366 176.300 -0.287 0.000 1.270 156 D CA 0.751 54.553 54.000 -0.329 0.000 0.934 156 D CB -0.497 40.240 40.800 -0.105 0.000 1.129 156 D HN 2.591 nan 8.370 nan 0.000 0.533 157 G N 1.905 110.534 108.800 -0.286 0.000 2.381 157 G HA2 0.013 3.972 3.960 -0.002 0.000 0.281 157 G HA3 0.013 3.972 3.960 -0.002 0.000 0.281 157 G C 0.717 175.382 174.900 -0.391 0.000 0.984 157 G CA 0.610 45.635 45.100 -0.125 0.000 1.339 157 G HN 1.709 nan 8.290 nan 0.000 0.485 158 M N -1.072 118.093 119.600 -0.725 0.000 2.416 158 M HA 0.352 4.831 4.480 -0.002 0.000 0.337 158 M C 1.518 177.165 176.300 -1.087 0.000 1.074 158 M CA 0.248 54.580 55.300 -1.614 0.000 0.968 158 M CB 0.318 31.664 32.600 -2.090 0.000 1.472 158 M HN 0.197 nan 8.290 nan 0.000 0.539 159 E N 0.436 120.119 120.200 -0.862 0.000 2.427 159 E HA -0.100 4.248 4.350 -0.002 0.000 0.196 159 E C 0.307 176.293 176.600 -1.023 0.000 1.028 159 E CA 0.660 56.184 56.400 -1.460 0.000 0.864 159 E CB -0.378 28.373 29.700 -1.581 0.000 0.813 159 E HN 0.847 nan 8.360 nan 0.000 0.514 160 W N -0.600 120.541 121.300 -0.266 0.000 3.132 160 W HA 0.275 4.933 4.660 -0.002 0.000 0.364 160 W C 1.070 177.771 176.519 0.304 0.000 1.129 160 W CA -1.111 56.249 57.345 0.024 0.000 1.815 160 W CB 0.020 29.504 29.460 0.040 0.000 1.099 160 W HN -0.047 nan 8.180 nan 0.000 0.605 161 W N 1.182 122.610 121.300 0.214 0.000 2.358 161 W HA -0.039 4.620 4.660 -0.002 0.000 0.303 161 W C 0.393 177.041 176.519 0.215 0.000 1.208 161 W CA 0.916 58.386 57.345 0.209 0.000 1.274 161 W CB -1.014 28.514 29.460 0.115 0.000 1.138 161 W HN -0.228 nan 8.180 nan 0.000 0.515 162 N N -1.014 117.841 118.700 0.259 0.000 2.242 162 N HA 0.104 4.842 4.740 -0.002 0.000 0.292 162 N C -1.352 173.993 175.510 -0.276 0.000 1.125 162 N CA -0.733 52.332 53.050 0.024 0.000 0.783 162 N CB 1.982 40.540 38.487 0.118 0.000 1.558 162 N HN -0.284 nan 8.380 nan 0.000 0.472 163 F N 2.421 122.046 119.950 -0.543 0.000 2.471 163 F HA 0.317 4.842 4.527 -0.002 0.000 0.353 163 F C -0.133 175.572 175.800 -0.158 0.000 1.113 163 F CA -0.316 57.422 58.000 -0.438 0.000 1.262 163 F CB 0.248 39.072 39.000 -0.293 0.000 1.146 163 F HN 0.593 nan 8.300 nan 0.000 0.578 164 N N 2.336 120.432 118.700 -1.006 0.000 2.405 164 N HA 0.182 4.921 4.740 -0.002 0.000 0.274 164 N C -0.291 174.741 175.510 -0.797 0.000 1.170 164 N CA -0.711 51.851 53.050 -0.812 0.000 0.848 164 N CB 0.866 39.191 38.487 -0.270 0.000 1.629 164 N HN 0.396 nan 8.380 nan 0.000 0.481 165 E N 0.365 120.238 120.200 -0.544 0.000 2.333 165 E HA -0.224 4.125 4.350 -0.002 0.000 0.200 165 E C 0.735 177.293 176.600 -0.069 0.000 1.010 165 E CA 1.193 57.447 56.400 -0.244 0.000 0.841 165 E CB -0.013 29.611 29.700 -0.127 0.000 0.757 165 E HN 0.888 nan 8.360 nan 0.000 0.508 166 E N -0.507 119.681 120.200 -0.020 0.000 2.442 166 E HA -0.034 4.315 4.350 -0.002 0.000 0.195 166 E C 2.018 178.764 176.600 0.244 0.000 1.030 166 E CA 0.136 56.615 56.400 0.133 0.000 0.869 166 E CB -0.207 29.603 29.700 0.183 0.000 0.857 166 E HN 0.187 nan 8.360 nan 0.000 0.505 167 M N 0.477 120.132 119.600 0.093 0.000 2.236 167 M HA 0.065 4.544 4.480 -0.002 0.000 0.266 167 M C 2.092 178.426 176.300 0.056 0.000 1.070 167 M CA 0.955 56.181 55.300 -0.123 0.000 1.137 167 M CB 0.089 32.573 32.600 -0.193 0.000 1.378 167 M HN 0.202 nan 8.290 nan 0.000 0.426 168 M N 0.138 119.838 119.600 0.167 0.000 2.659 168 M HA -0.049 4.430 4.480 -0.002 0.000 0.243 168 M C 0.414 176.782 176.300 0.114 0.000 1.111 168 M CA 1.059 56.480 55.300 0.201 0.000 1.070 168 M CB -0.076 32.708 32.600 0.307 0.000 1.525 168 M HN 0.164 nan 8.290 nan 0.000 0.517 169 D N -1.001 119.450 120.400 0.085 0.000 2.320 169 D HA -0.022 4.617 4.640 -0.002 0.000 0.228 169 D C 1.089 177.364 176.300 -0.042 0.000 0.978 169 D CA 1.336 55.329 54.000 -0.011 0.000 0.905 169 D CB -0.058 40.709 40.800 -0.055 0.000 1.051 169 D HN 0.385 nan 8.370 nan 0.000 0.471 170 Y N 0.931 121.267 120.300 0.060 0.000 2.509 170 Y HA 0.025 4.574 4.550 -0.002 0.000 0.293 170 Y C 2.026 177.970 175.900 0.075 0.000 1.133 170 Y CA 0.744 58.889 58.100 0.076 0.000 1.283 170 Y CB -0.320 38.217 38.460 0.129 0.000 1.001 170 Y HN 0.075 nan 8.280 nan 0.000 0.555 171 N N -0.402 118.414 118.700 0.193 0.000 2.142 171 N HA -0.159 4.579 4.740 -0.002 0.000 0.186 171 N C 1.745 177.355 175.510 0.167 0.000 1.023 171 N CA 1.161 54.316 53.050 0.175 0.000 0.852 171 N CB -0.031 38.546 38.487 0.151 0.000 0.998 171 N HN 0.092 nan 8.380 nan 0.000 0.424 172 V N 1.459 121.446 119.914 0.121 0.000 2.343 172 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 172 V C 2.552 178.687 176.094 0.068 0.000 1.051 172 V CA 1.628 63.983 62.300 0.092 0.000 1.036 172 V CB -0.719 31.087 31.823 -0.028 0.000 0.654 172 V HN 0.440 nan 8.190 nan 0.000 0.451 173 Q N -0.111 119.708 119.800 0.032 0.000 2.030 173 Q HA -0.293 4.046 4.340 -0.002 0.000 0.204 173 Q C 1.995 178.054 176.000 0.099 0.000 0.986 173 Q CA 2.259 58.080 55.803 0.030 0.000 0.843 173 Q CB -0.268 28.483 28.738 0.021 0.000 0.904 173 Q HN 0.582 nan 8.270 nan 0.000 0.420 174 D N -0.340 120.151 120.400 0.152 0.000 2.265 174 D HA -0.121 4.517 4.640 -0.002 0.000 0.208 174 D C 1.813 178.203 176.300 0.149 0.000 0.977 174 D CA 0.675 54.767 54.000 0.154 0.000 0.871 174 D CB 0.073 40.982 40.800 0.181 0.000 0.925 174 D HN 0.124 nan 8.370 nan 0.000 0.485 175 V N 0.469 120.486 119.914 0.173 0.000 2.346 175 V HA -0.162 3.957 4.120 -0.002 0.000 0.244 175 V C 2.662 178.838 176.094 0.136 0.000 1.037 175 V CA 1.393 63.805 62.300 0.186 0.000 1.029 175 V CB -0.312 31.672 31.823 0.268 0.000 0.663 175 V HN 0.196 nan 8.190 nan 0.000 0.454 176 V N -1.301 118.706 119.914 0.155 0.000 2.407 176 V HA -0.155 3.964 4.120 -0.002 0.000 0.248 176 V C 2.153 178.264 176.094 0.028 0.000 1.055 176 V CA 2.137 64.489 62.300 0.086 0.000 1.049 176 V CB -0.752 31.108 31.823 0.063 0.000 0.662 176 V HN 0.288 nan 8.190 nan 0.000 0.455 177 V N 0.986 120.927 119.914 0.045 0.000 2.548 177 V HA -0.177 3.942 4.120 -0.002 0.000 0.249 177 V C 2.748 178.851 176.094 0.015 0.000 1.055 177 V CA 2.452 64.772 62.300 0.033 0.000 1.065 177 V CB -1.081 30.772 31.823 0.049 0.000 0.681 177 V HN 0.670 nan 8.190 nan 0.000 0.462 178 T N -0.431 114.146 114.554 0.038 0.000 2.812 178 T HA -0.190 4.158 4.350 -0.002 0.000 0.264 178 T C 1.960 176.676 174.700 0.027 0.000 1.042 178 T CA 1.618 63.749 62.100 0.052 0.000 1.140 178 T CB -0.130 68.813 68.868 0.125 0.000 0.870 178 T HN 0.460 nan 8.240 nan 0.000 0.445 179 K N 1.018 121.416 120.400 -0.004 0.000 2.148 179 K HA 0.048 4.367 4.320 -0.002 0.000 0.204 179 K C 2.356 178.948 176.600 -0.013 0.000 1.050 179 K CA 1.089 57.356 56.287 -0.033 0.000 0.942 179 K CB -0.210 32.155 32.500 -0.225 0.000 0.724 179 K HN 0.270 nan 8.250 nan 0.000 0.446 180 A N 1.249 124.054 122.820 -0.025 0.000 1.970 180 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 180 A C 2.018 179.576 177.584 -0.044 0.000 1.170 180 A CA 0.637 52.664 52.037 -0.017 0.000 0.645 180 A CB -0.371 18.628 19.000 -0.003 0.000 0.816 180 A HN 0.388 nan 8.150 nan 0.000 0.447 181 L N -0.902 120.274 121.223 -0.079 0.000 2.109 181 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 181 L C 2.434 179.201 176.870 -0.172 0.000 1.086 181 L CA 1.240 55.955 54.840 -0.209 0.000 0.760 181 L CB -0.189 41.716 42.059 -0.256 0.000 0.910 181 L HN 0.472 nan 8.230 nan 0.000 0.437 182 L N 0.196 121.374 121.223 -0.075 0.000 1.994 182 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 182 L C 2.274 179.096 176.870 -0.081 0.000 1.071 182 L CA 1.877 56.684 54.840 -0.056 0.000 0.745 182 L CB -0.495 41.570 42.059 0.009 0.000 0.892 182 L HN 0.223 nan 8.230 nan 0.000 0.431 183 E N -0.748 119.431 120.200 -0.035 0.000 2.110 183 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 183 E C 2.012 178.591 176.600 -0.035 0.000 0.988 183 E CA 0.785 57.168 56.400 -0.029 0.000 0.804 183 E CB -0.170 29.545 29.700 0.025 0.000 0.745 183 E HN 0.242 nan 8.360 nan 0.000 0.458 184 K N 0.924 121.300 120.400 -0.041 0.000 2.211 184 K HA -0.091 4.227 4.320 -0.002 0.000 0.203 184 K C 1.806 178.397 176.600 -0.014 0.000 1.050 184 K CA 0.843 57.119 56.287 -0.019 0.000 0.945 184 K CB 0.043 32.511 32.500 -0.052 0.000 0.732 184 K HN 0.201 nan 8.250 nan 0.000 0.451 185 L N -0.000 121.179 121.223 -0.072 0.000 2.249 185 L HA 0.027 4.366 4.340 -0.002 0.000 0.207 185 L C 2.134 178.972 176.870 -0.053 0.000 1.090 185 L CA 0.232 55.044 54.840 -0.046 0.000 0.802 185 L CB -0.144 41.872 42.059 -0.071 0.000 0.947 185 L HN 0.003 nan 8.230 nan 0.000 0.453 186 L N -0.222 120.863 121.223 -0.229 0.000 2.465 186 L HA -0.073 4.266 4.340 -0.002 0.000 0.224 186 L C 2.372 179.202 176.870 -0.066 0.000 1.145 186 L CA 0.905 55.480 54.840 -0.442 0.000 0.834 186 L CB -0.407 41.391 42.059 -0.434 0.000 0.944 186 L HN 0.342 nan 8.230 nan 0.000 0.451 187 S N -2.517 113.196 115.700 0.021 0.000 2.593 187 S HA -0.046 4.423 4.470 -0.002 0.000 0.217 187 S C 0.723 175.402 174.600 0.132 0.000 0.966 187 S CA -0.355 57.894 58.200 0.081 0.000 0.914 187 S CB -0.276 62.963 63.200 0.066 0.000 0.776 187 S HN 0.259 nan 8.310 nan 0.000 0.523 188 D N 1.769 122.279 120.400 0.184 0.000 2.422 188 D HA 0.248 4.886 4.640 -0.002 0.000 0.227 188 D C 0.431 176.878 176.300 0.244 0.000 1.190 188 D CA -0.185 53.942 54.000 0.211 0.000 0.905 188 D CB 0.848 41.783 40.800 0.224 0.000 1.034 188 D HN -0.022 nan 8.370 nan 0.000 0.507 189 K N 1.240 121.743 120.400 0.172 0.000 2.442 189 K HA -0.191 4.128 4.320 -0.002 0.000 0.200 189 K C 1.440 178.073 176.600 0.055 0.000 1.045 189 K CA 0.853 57.215 56.287 0.126 0.000 0.937 189 K CB -0.319 32.239 32.500 0.097 0.000 0.757 189 K HN 0.536 nan 8.250 nan 0.000 0.474 190 H N -1.828 117.217 119.070 -0.042 0.000 2.436 190 H HA -0.033 4.521 4.556 -0.003 0.000 0.294 190 H C 0.796 175.832 175.328 -0.487 0.000 1.048 190 H CA 1.509 57.394 56.048 -0.272 0.000 1.353 190 H CB 0.253 29.774 29.762 -0.403 0.000 1.414 190 H HN 0.245 nan 8.280 nan 0.000 0.536 191 Y N -1.945 118.268 120.300 -0.145 0.000 2.481 191 Y HA 0.227 4.776 4.550 -0.002 0.000 0.258 191 Y C -0.392 174.921 175.900 -0.977 0.000 1.103 191 Y CA -0.245 57.547 58.100 -0.515 0.000 1.287 191 Y CB 0.717 38.828 38.460 -0.581 0.000 1.108 191 Y HN 0.005 nan 8.280 nan 0.000 0.529 192 F N 0.874 120.770 119.950 -0.090 0.000 2.810 192 F HA 0.443 4.969 4.527 -0.002 0.000 0.373 192 F C -2.661 173.164 175.800 0.043 0.000 1.174 192 F CA -3.273 54.556 58.000 -0.285 0.000 1.141 192 F CB 0.940 39.588 39.000 -0.586 0.000 1.420 192 F HN -0.258 nan 8.300 nan 0.000 0.518 193 P HA -0.072 nan 4.420 nan 0.000 0.263 193 P C -1.665 175.796 177.300 0.268 0.000 1.168 193 P CA -0.621 62.602 63.100 0.205 0.000 0.759 193 P CB 0.443 32.235 31.700 0.153 0.000 0.782 194 P HA -0.132 nan 4.420 nan 0.000 0.226 194 P C 0.655 177.997 177.300 0.069 0.000 1.153 194 P CA 1.316 64.490 63.100 0.123 0.000 0.777 194 P CB 0.246 31.997 31.700 0.086 0.000 0.794 195 E N 0.118 120.344 120.200 0.044 0.000 2.150 195 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 195 E C 0.775 177.337 176.600 -0.065 0.000 0.985 195 E CA 0.712 57.108 56.400 -0.007 0.000 0.814 195 E CB -0.713 28.980 29.700 -0.012 0.000 0.752 195 E HN 0.329 nan 8.360 nan 0.000 0.466 196 I N 1.023 121.521 120.570 -0.120 0.000 2.488 196 I HA 0.135 4.304 4.170 -0.002 0.000 0.299 196 I C -0.247 175.665 176.117 -0.343 0.000 0.984 196 I CA -0.735 60.362 61.300 -0.338 0.000 1.250 196 I CB 1.263 38.833 38.000 -0.717 0.000 1.389 196 I HN -0.208 nan 8.210 nan 0.000 0.488 197 D N 3.942 124.149 120.400 -0.322 0.000 2.443 197 D HA 0.268 4.907 4.640 -0.002 0.000 0.221 197 D C 0.383 176.524 176.300 -0.265 0.000 1.097 197 D CA -0.100 53.785 54.000 -0.193 0.000 0.865 197 D CB 0.295 41.020 40.800 -0.126 0.000 1.034 197 D HN 0.320 nan 8.370 nan 0.000 0.511 198 F N 1.052 120.944 119.950 -0.096 0.000 2.604 198 F HA -0.024 4.501 4.527 -0.002 0.000 0.298 198 F C 2.486 178.219 175.800 -0.112 0.000 1.131 198 F CA 0.813 58.770 58.000 -0.071 0.000 1.457 198 F CB -0.132 38.788 39.000 -0.134 0.000 1.095 198 F HN 0.396 nan 8.300 nan 0.000 0.574 199 T N -4.006 110.480 114.554 -0.113 0.000 3.129 199 T HA -0.006 4.342 4.350 -0.002 0.000 0.251 199 T C 0.495 174.982 174.700 -0.355 0.000 1.117 199 T CA 0.493 62.340 62.100 -0.422 0.000 1.034 199 T CB -0.141 68.285 68.868 -0.737 0.000 0.968 199 T HN 0.116 nan 8.240 nan 0.000 0.526 200 D N 1.161 121.449 120.400 -0.186 0.000 2.997 200 D HA 0.340 4.979 4.640 -0.002 0.000 0.362 200 D C -0.526 175.707 176.300 -0.111 0.000 1.298 200 D CA -0.518 53.402 54.000 -0.133 0.000 0.756 200 D CB 0.684 41.418 40.800 -0.111 0.000 1.216 200 D HN 0.332 nan 8.370 nan 0.000 0.496 201 V N -2.187 117.675 119.914 -0.088 0.000 3.159 201 V HA 0.985 5.104 4.120 -0.002 0.000 0.308 201 V C 0.757 176.821 176.094 -0.049 0.000 1.190 201 V CA -0.763 61.489 62.300 -0.080 0.000 1.037 201 V CB 1.251 33.007 31.823 -0.113 0.000 1.060 201 V HN 0.093 nan 8.190 nan 0.000 0.437 202 G N 0.255 109.016 108.800 -0.065 0.000 2.599 202 G HA2 0.332 4.291 3.960 -0.002 0.000 0.264 202 G HA3 0.332 4.291 3.960 -0.002 0.000 0.264 202 G C 0.194 175.064 174.900 -0.051 0.000 1.200 202 G CA 0.274 45.332 45.100 -0.069 0.000 0.896 202 G HN 1.443 nan 8.290 nan 0.000 0.536 203 Y N -0.935 119.331 120.300 -0.055 0.000 2.224 203 Y HA -0.160 4.389 4.550 -0.002 0.000 0.289 203 Y C 2.663 178.581 175.900 0.029 0.000 1.146 203 Y CA 1.982 60.029 58.100 -0.089 0.000 1.182 203 Y CB -1.176 37.286 38.460 0.004 0.000 0.983 203 Y HN 0.475 nan 8.280 nan 0.000 0.524 204 T N -3.261 111.014 114.554 -0.465 0.000 2.821 204 T HA -0.155 4.193 4.350 -0.002 0.000 0.267 204 T C 1.687 176.402 174.700 0.026 0.000 1.046 204 T CA 1.757 63.757 62.100 -0.167 0.000 1.139 204 T CB -1.143 67.512 68.868 -0.355 0.000 0.871 204 T HN 0.449 nan 8.240 nan 0.000 0.454 205 T N 1.069 115.603 114.554 -0.033 0.000 2.857 205 T HA 0.142 4.491 4.350 -0.002 0.000 0.266 205 T C 1.266 176.014 174.700 0.080 0.000 1.048 205 T CA 0.786 62.886 62.100 0.001 0.000 1.139 205 T CB -0.534 68.292 68.868 -0.070 0.000 0.874 205 T HN 0.416 nan 8.240 nan 0.000 0.455 206 F N 0.397 120.299 119.950 -0.079 0.000 2.126 206 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 206 F C 1.711 177.502 175.800 -0.014 0.000 1.096 206 F CA 1.236 59.208 58.000 -0.046 0.000 1.255 206 F CB -0.338 38.435 39.000 -0.378 0.000 0.997 206 F HN 0.255 nan 8.300 nan 0.000 0.479 207 W N -0.833 120.706 121.300 0.399 0.000 2.453 207 W HA -0.066 4.593 4.660 -0.002 0.000 0.289 207 W C 2.973 179.578 176.519 0.144 0.000 1.215 207 W CA 0.777 58.276 57.345 0.257 0.000 1.297 207 W CB -0.920 28.694 29.460 0.258 0.000 1.113 207 W HN -0.014 nan 8.180 nan 0.000 0.551 208 S N 0.587 116.482 115.700 0.325 0.000 2.356 208 S HA -0.181 4.287 4.470 -0.002 0.000 0.223 208 S C 1.676 176.366 174.600 0.151 0.000 1.032 208 S CA 1.558 59.879 58.200 0.202 0.000 1.005 208 S CB -0.206 63.073 63.200 0.132 0.000 0.867 208 S HN 0.089 nan 8.310 nan 0.000 0.449 209 E N 1.537 121.829 120.200 0.153 0.000 2.478 209 E HA 0.149 4.498 4.350 -0.002 0.000 0.194 209 E C 1.025 177.751 176.600 0.209 0.000 1.045 209 E CA 0.159 56.658 56.400 0.166 0.000 0.868 209 E CB 0.128 29.897 29.700 0.115 0.000 0.885 209 E HN 0.667 nan 8.360 nan 0.000 0.505 210 S N 0.347 116.111 115.700 0.106 0.000 2.681 210 S HA 0.332 4.801 4.470 -0.002 0.000 0.270 210 S C 0.377 174.898 174.600 -0.130 0.000 1.209 210 S CA -0.891 57.195 58.200 -0.190 0.000 0.988 210 S CB 1.218 64.118 63.200 -0.500 0.000 1.006 210 S HN 0.047 nan 8.310 nan 0.000 0.558 211 L N 1.386 122.454 121.223 -0.258 0.000 2.485 211 L HA 0.161 4.500 4.340 -0.002 0.000 0.275 211 L C 1.828 178.715 176.870 0.028 0.000 1.207 211 L CA 0.425 55.188 54.840 -0.128 0.000 0.855 211 L CB 0.019 41.961 42.059 -0.195 0.000 1.114 211 L HN 1.004 nan 8.230 nan 0.000 0.485 212 E N 3.053 123.315 120.200 0.105 0.000 2.130 212 E HA -0.272 4.076 4.350 -0.002 0.000 0.196 212 E C 1.717 178.460 176.600 0.238 0.000 0.998 212 E CA 1.365 57.891 56.400 0.210 0.000 0.806 212 E CB 0.088 29.964 29.700 0.293 0.000 0.738 212 E HN 0.892 nan 8.360 nan 0.000 0.459 213 A N 0.528 123.477 122.820 0.215 0.000 1.986 213 A HA -0.184 4.134 4.320 -0.002 0.000 0.220 213 A C 2.369 180.101 177.584 0.247 0.000 1.171 213 A CA 1.660 53.841 52.037 0.240 0.000 0.640 213 A CB -0.682 18.469 19.000 0.251 0.000 0.811 213 A HN 0.246 nan 8.150 nan 0.000 0.451 214 V N 0.357 120.416 119.914 0.242 0.000 2.343 214 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 214 V C 2.361 178.768 176.094 0.522 0.000 1.051 214 V CA 2.422 64.932 62.300 0.349 0.000 1.036 214 V CB -0.792 31.170 31.823 0.232 0.000 0.654 214 V HN 0.694 nan 8.190 nan 0.000 0.451 215 D N -0.004 120.625 120.400 0.381 0.000 2.123 215 D HA -0.096 4.543 4.640 -0.002 0.000 0.200 215 D C 2.019 178.372 176.300 0.088 0.000 0.976 215 D CA 1.210 55.301 54.000 0.152 0.000 0.831 215 D CB -0.136 40.739 40.800 0.125 0.000 0.974 215 D HN 0.389 nan 8.370 nan 0.000 0.469 216 I N 0.560 121.226 120.570 0.161 0.000 2.127 216 I HA -0.208 3.961 4.170 -0.002 0.000 0.241 216 I C 2.254 178.456 176.117 0.142 0.000 1.075 216 I CA 1.040 62.426 61.300 0.143 0.000 1.334 216 I CB -0.261 37.875 38.000 0.227 0.000 1.040 216 I HN 0.039 nan 8.210 nan 0.000 0.405 217 E N 0.121 120.426 120.200 0.176 0.000 2.160 217 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 217 E C 2.044 178.696 176.600 0.087 0.000 0.991 217 E CA 1.448 57.919 56.400 0.119 0.000 0.810 217 E CB -0.380 29.367 29.700 0.079 0.000 0.742 217 E HN 0.612 nan 8.360 nan 0.000 0.466 218 H N -0.352 118.804 119.070 0.143 0.000 2.436 218 H HA 0.117 4.671 4.556 -0.002 0.000 0.294 218 H C 2.141 177.569 175.328 0.167 0.000 1.048 218 H CA 1.103 57.279 56.048 0.213 0.000 1.353 218 H CB 0.251 30.126 29.762 0.189 0.000 1.414 218 H HN -0.020 nan 8.280 nan 0.000 0.536 219 R N -0.193 120.366 120.500 0.099 0.000 2.093 219 R HA 0.061 4.400 4.340 -0.002 0.000 0.224 219 R C 2.371 178.710 176.300 0.065 0.000 1.101 219 R CA 0.877 56.966 56.100 -0.017 0.000 0.979 219 R CB 0.023 30.246 30.300 -0.128 0.000 0.877 219 R HN 0.241 nan 8.270 nan 0.000 0.441 220 A N 0.992 123.858 122.820 0.077 0.000 1.969 220 A HA -0.018 4.300 4.320 -0.002 0.000 0.218 220 A C 2.262 179.927 177.584 0.135 0.000 1.169 220 A CA 1.476 53.554 52.037 0.067 0.000 0.635 220 A CB -0.415 18.624 19.000 0.065 0.000 0.810 220 A HN 0.368 nan 8.150 nan 0.000 0.445 221 A N -1.367 121.570 122.820 0.196 0.000 1.929 221 A HA -0.105 4.213 4.320 -0.002 0.000 0.216 221 A C 2.063 179.803 177.584 0.259 0.000 1.176 221 A CA 1.134 53.304 52.037 0.222 0.000 0.628 221 A CB -0.758 18.371 19.000 0.216 0.000 0.816 221 A HN 0.819 nan 8.150 nan 0.000 0.444 222 W N 0.319 121.661 121.300 0.069 0.000 2.354 222 W HA -0.182 4.477 4.660 -0.002 0.000 0.315 222 W C 1.749 178.193 176.519 -0.126 0.000 1.206 222 W CA 1.888 59.150 57.345 -0.140 0.000 1.290 222 W CB -0.451 28.838 29.460 -0.284 0.000 1.152 222 W HN 0.347 nan 8.180 nan 0.000 0.489 223 L N 1.130 122.456 121.223 0.171 0.000 2.046 223 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 223 L C 2.461 179.331 176.870 0.001 0.000 1.077 223 L CA 1.864 56.721 54.840 0.027 0.000 0.747 223 L CB -1.173 40.877 42.059 -0.015 0.000 0.896 223 L HN -0.072 nan 8.230 nan 0.000 0.432 224 L N -1.007 120.254 121.223 0.063 0.000 2.141 224 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 224 L C 2.610 179.502 176.870 0.036 0.000 1.094 224 L CA 0.866 55.767 54.840 0.102 0.000 0.763 224 L CB -0.816 41.348 42.059 0.176 0.000 0.908 224 L HN 0.350 nan 8.230 nan 0.000 0.437 225 A N 0.553 123.356 122.820 -0.028 0.000 1.877 225 A HA -0.277 4.041 4.320 -0.002 0.000 0.216 225 A C 2.303 179.803 177.584 -0.139 0.000 1.186 225 A CA 2.114 54.098 52.037 -0.089 0.000 0.620 225 A CB -0.447 18.443 19.000 -0.183 0.000 0.822 225 A HN 0.261 nan 8.150 nan 0.000 0.443 226 K N 0.118 120.379 120.400 -0.231 0.000 2.074 226 K HA -0.232 4.086 4.320 -0.002 0.000 0.209 226 K C 2.189 178.681 176.600 -0.180 0.000 1.048 226 K CA 2.232 58.345 56.287 -0.291 0.000 0.926 226 K CB -0.416 31.829 32.500 -0.425 0.000 0.713 226 K HN 0.629 nan 8.250 nan 0.000 0.444 227 Q N 0.209 119.972 119.800 -0.061 0.000 2.119 227 Q HA -0.169 4.169 4.340 -0.002 0.000 0.201 227 Q C 1.689 177.717 176.000 0.046 0.000 0.972 227 Q CA 1.625 57.445 55.803 0.028 0.000 0.847 227 Q CB -0.023 28.794 28.738 0.132 0.000 0.903 227 Q HN 0.494 nan 8.270 nan 0.000 0.433 228 E N 0.067 120.306 120.200 0.065 0.000 2.110 228 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 228 E C 2.127 178.866 176.600 0.231 0.000 0.988 228 E CA 0.929 57.405 56.400 0.127 0.000 0.804 228 E CB 0.023 29.785 29.700 0.105 0.000 0.745 228 E HN 0.339 nan 8.360 nan 0.000 0.458 229 R N 0.495 121.076 120.500 0.134 0.000 2.148 229 R HA -0.024 4.315 4.340 -0.002 0.000 0.223 229 R C 1.973 178.439 176.300 0.277 0.000 1.088 229 R CA 0.660 56.867 56.100 0.178 0.000 0.985 229 R CB -0.078 30.217 30.300 -0.009 0.000 0.880 229 R HN 0.115 nan 8.270 nan 0.000 0.451 230 N N 0.170 118.944 118.700 0.123 0.000 2.084 230 N HA -0.064 4.675 4.740 -0.002 0.000 0.190 230 N C 0.994 176.718 175.510 0.356 0.000 1.030 230 N CA 1.456 54.601 53.050 0.160 0.000 0.849 230 N CB -0.318 38.045 38.487 -0.206 0.000 1.012 230 N HN 0.317 nan 8.380 nan 0.000 0.423 231 G N -0.058 108.777 108.800 0.058 0.000 2.781 231 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.683 231 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.683 231 G C -1.206 173.747 174.900 0.088 0.000 1.390 231 G CA -0.589 44.353 45.100 -0.263 0.000 0.850 231 G HN 0.189 nan 8.290 nan 0.000 0.557 232 F N 2.343 122.261 119.950 -0.052 0.000 2.375 232 F HA 0.610 5.135 4.527 -0.002 0.000 0.361 232 F C -1.855 173.995 175.800 0.084 0.000 1.117 232 F CA -2.895 55.158 58.000 0.089 0.000 1.037 232 F CB 1.676 40.759 39.000 0.139 0.000 1.192 232 F HN 0.250 nan 8.300 nan 0.000 0.452 233 P HA -0.024 nan 4.420 nan 0.000 0.264 233 P C -1.218 176.240 177.300 0.263 0.000 1.183 233 P CA 0.645 63.885 63.100 0.233 0.000 0.763 233 P CB 0.175 31.983 31.700 0.180 0.000 0.807 234 F N 2.758 122.641 119.950 -0.111 0.000 2.547 234 F HA 0.327 4.853 4.527 -0.002 0.000 0.316 234 F C -0.485 175.056 175.800 -0.431 0.000 1.121 234 F CA -1.054 56.715 58.000 -0.383 0.000 0.911 234 F CB 1.540 40.270 39.000 -0.452 0.000 1.179 234 F HN 0.096 nan 8.300 nan 0.000 0.443 235 D N 4.336 123.926 120.400 -1.350 0.000 2.483 235 D HA 0.156 4.794 4.640 -0.002 0.000 0.220 235 D C 0.969 176.599 176.300 -1.117 0.000 1.173 235 D CA 0.219 53.481 54.000 -1.230 0.000 0.964 235 D CB 0.968 40.895 40.800 -1.455 0.000 1.046 235 D HN 0.689 nan 8.370 nan 0.000 0.517 236 T N 2.453 116.564 114.554 -0.739 0.000 2.652 236 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 236 T C 1.782 176.342 174.700 -0.234 0.000 1.039 236 T CA 1.311 63.188 62.100 -0.372 0.000 1.153 236 T CB 0.001 68.836 68.868 -0.055 0.000 0.863 236 T HN 0.455 nan 8.240 nan 0.000 0.428 237 K N 1.437 121.720 120.400 -0.195 0.000 2.074 237 K HA -0.123 4.195 4.320 -0.002 0.000 0.209 237 K C 2.473 179.004 176.600 -0.115 0.000 1.048 237 K CA 1.467 57.685 56.287 -0.114 0.000 0.926 237 K CB -0.389 32.056 32.500 -0.093 0.000 0.713 237 K HN 0.305 nan 8.250 nan 0.000 0.444 238 A N 1.461 124.166 122.820 -0.193 0.000 1.873 238 A HA -0.106 4.212 4.320 -0.002 0.000 0.215 238 A C 2.064 179.596 177.584 -0.085 0.000 1.186 238 A CA 1.285 53.239 52.037 -0.138 0.000 0.616 238 A CB -0.396 18.491 19.000 -0.187 0.000 0.823 238 A HN 0.322 nan 8.150 nan 0.000 0.442 239 I N -0.037 120.445 120.570 -0.146 0.000 2.394 239 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 239 I C 2.295 178.468 176.117 0.094 0.000 1.136 239 I CA 1.586 62.903 61.300 0.027 0.000 1.425 239 I CB -1.346 36.737 38.000 0.138 0.000 1.079 239 I HN 0.521 nan 8.210 nan 0.000 0.425 240 E N 0.834 121.067 120.200 0.055 0.000 2.106 240 E HA -0.199 4.149 4.350 -0.002 0.000 0.192 240 E C 2.029 178.691 176.600 0.105 0.000 0.984 240 E CA 1.016 57.483 56.400 0.113 0.000 0.806 240 E CB 0.163 29.903 29.700 0.067 0.000 0.750 240 E HN 0.468 nan 8.360 nan 0.000 0.458 241 E N 0.114 120.341 120.200 0.046 0.000 2.072 241 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 241 E C 2.148 178.774 176.600 0.044 0.000 0.985 241 E CA 0.722 57.140 56.400 0.030 0.000 0.801 241 E CB -0.052 29.655 29.700 0.011 0.000 0.750 241 E HN 0.198 nan 8.360 nan 0.000 0.452 242 L N 0.614 121.879 121.223 0.070 0.000 2.046 242 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 242 L C 2.323 179.240 176.870 0.078 0.000 1.077 242 L CA 1.613 56.499 54.840 0.078 0.000 0.747 242 L CB -0.594 41.528 42.059 0.105 0.000 0.896 242 L HN 0.127 nan 8.230 nan 0.000 0.432 243 Y N -0.354 119.927 120.300 -0.032 0.000 2.207 243 Y HA -0.216 4.333 4.550 -0.002 0.000 0.287 243 Y C 2.272 178.139 175.900 -0.055 0.000 1.156 243 Y CA 1.859 59.926 58.100 -0.056 0.000 1.182 243 Y CB -0.806 37.634 38.460 -0.033 0.000 0.979 243 Y HN 0.063 nan 8.280 nan 0.000 0.521 244 V N 0.655 120.466 119.914 -0.172 0.000 2.358 244 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 244 V C 2.487 178.480 176.094 -0.169 0.000 1.047 244 V CA 2.221 64.365 62.300 -0.260 0.000 1.035 244 V CB -0.632 31.111 31.823 -0.133 0.000 0.658 244 V HN 0.420 nan 8.190 nan 0.000 0.452 245 E N 0.214 120.365 120.200 -0.081 0.000 2.047 245 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 245 E C 2.247 178.803 176.600 -0.074 0.000 0.987 245 E CA 1.354 57.727 56.400 -0.045 0.000 0.799 245 E CB -0.084 29.627 29.700 0.018 0.000 0.752 245 E HN 0.567 nan 8.360 nan 0.000 0.449 246 L N 0.470 121.625 121.223 -0.114 0.000 2.046 246 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 246 L C 2.753 179.543 176.870 -0.135 0.000 1.077 246 L CA 1.194 55.933 54.840 -0.168 0.000 0.747 246 L CB -0.528 41.402 42.059 -0.215 0.000 0.896 246 L HN 0.151 nan 8.230 nan 0.000 0.432 247 A N 0.055 122.772 122.820 -0.171 0.000 1.933 247 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 247 A C 2.516 180.026 177.584 -0.124 0.000 1.175 247 A CA 1.771 53.695 52.037 -0.188 0.000 0.628 247 A CB -0.689 18.059 19.000 -0.421 0.000 0.814 247 A HN 0.408 nan 8.150 nan 0.000 0.444 248 A N -0.550 122.200 122.820 -0.117 0.000 1.969 248 A HA -0.087 4.231 4.320 -0.002 0.000 0.218 248 A C 2.167 179.737 177.584 -0.024 0.000 1.169 248 A CA 1.946 53.945 52.037 -0.063 0.000 0.635 248 A CB -0.360 18.607 19.000 -0.055 0.000 0.810 248 A HN 0.429 nan 8.150 nan 0.000 0.445 249 R N 0.219 120.704 120.500 -0.026 0.000 2.090 249 R HA -0.005 4.334 4.340 -0.002 0.000 0.228 249 R C 2.185 178.500 176.300 0.025 0.000 1.110 249 R CA 1.666 57.772 56.100 0.010 0.000 0.973 249 R CB -0.623 29.686 30.300 0.014 0.000 0.869 249 R HN 0.555 nan 8.270 nan 0.000 0.440 250 R N -0.502 119.987 120.500 -0.020 0.000 2.081 250 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 250 R C 2.168 178.543 176.300 0.125 0.000 1.131 250 R CA 1.897 57.996 56.100 -0.002 0.000 0.960 250 R CB -0.557 29.681 30.300 -0.104 0.000 0.856 250 R HN 0.282 nan 8.270 nan 0.000 0.436 251 S N 0.034 115.772 115.700 0.063 0.000 2.368 251 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 251 S C 1.793 176.440 174.600 0.078 0.000 1.030 251 S CA 1.586 59.827 58.200 0.069 0.000 0.999 251 S CB -0.198 63.015 63.200 0.022 0.000 0.844 251 S HN 0.439 nan 8.310 nan 0.000 0.459 252 E N 1.018 121.257 120.200 0.065 0.000 2.072 252 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 252 E C 1.969 178.624 176.600 0.092 0.000 0.985 252 E CA 1.075 57.513 56.400 0.063 0.000 0.801 252 E CB -0.428 29.301 29.700 0.048 0.000 0.750 252 E HN 0.560 nan 8.360 nan 0.000 0.452 253 L N -0.223 121.084 121.223 0.140 0.000 2.093 253 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 253 L C 2.321 179.293 176.870 0.170 0.000 1.085 253 L CA 0.585 55.536 54.840 0.186 0.000 0.755 253 L CB -0.391 41.854 42.059 0.310 0.000 0.904 253 L HN 0.256 nan 8.230 nan 0.000 0.435 254 L N 0.228 121.568 121.223 0.195 0.000 2.012 254 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 254 L C 2.726 179.652 176.870 0.093 0.000 1.073 254 L CA 1.762 56.671 54.840 0.115 0.000 0.748 254 L CB -0.635 41.512 42.059 0.146 0.000 0.891 254 L HN 0.136 nan 8.230 nan 0.000 0.431 255 R N -0.321 120.228 120.500 0.081 0.000 2.097 255 R HA -0.231 4.108 4.340 -0.002 0.000 0.236 255 R C 2.339 178.665 176.300 0.043 0.000 1.135 255 R CA 2.278 58.411 56.100 0.055 0.000 0.934 255 R CB -0.224 30.102 30.300 0.043 0.000 0.846 255 R HN 0.379 nan 8.270 nan 0.000 0.431 256 K N 0.139 120.563 120.400 0.041 0.000 2.097 256 K HA -0.116 4.202 4.320 -0.002 0.000 0.206 256 K C 2.166 178.761 176.600 -0.008 0.000 1.049 256 K CA 1.338 57.632 56.287 0.011 0.000 0.933 256 K CB -0.105 32.403 32.500 0.014 0.000 0.717 256 K HN 0.261 nan 8.250 nan 0.000 0.442 257 L N 0.864 122.115 121.223 0.048 0.000 2.156 257 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 257 L C 2.669 179.582 176.870 0.072 0.000 1.095 257 L CA 1.411 56.294 54.840 0.071 0.000 0.770 257 L CB -0.797 41.417 42.059 0.259 0.000 0.914 257 L HN 0.373 nan 8.230 nan 0.000 0.439 258 T N -3.061 111.568 114.554 0.126 0.000 2.867 258 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 258 T C 1.633 176.353 174.700 0.033 0.000 1.057 258 T CA 1.230 63.408 62.100 0.131 0.000 1.136 258 T CB -0.149 68.787 68.868 0.113 0.000 0.874 258 T HN 0.304 nan 8.240 nan 0.000 0.466 259 E N 1.450 121.642 120.200 -0.015 0.000 2.152 259 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 259 E C 2.072 178.597 176.600 -0.125 0.000 0.983 259 E CA 1.562 57.933 56.400 -0.049 0.000 0.818 259 E CB -0.819 28.854 29.700 -0.045 0.000 0.758 259 E HN 0.491 nan 8.360 nan 0.000 0.467 260 T N -0.708 113.704 114.554 -0.237 0.000 2.937 260 T HA 0.038 4.387 4.350 -0.002 0.000 0.260 260 T C 0.688 175.016 174.700 -0.621 0.000 1.051 260 T CA 1.062 62.878 62.100 -0.473 0.000 1.141 260 T CB -0.191 68.248 68.868 -0.714 0.000 0.879 260 T HN 0.154 nan 8.240 nan 0.000 0.459 261 F N 0.610 120.402 119.950 -0.263 0.000 2.717 261 F HA 0.432 4.958 4.527 -0.002 0.000 0.297 261 F C 1.873 177.646 175.800 -0.045 0.000 1.113 261 F CA -0.213 57.602 58.000 -0.308 0.000 1.319 261 F CB -0.578 37.910 39.000 -0.853 0.000 1.097 261 F HN 0.285 nan 8.300 nan 0.000 0.595 262 G N 0.862 109.752 108.800 0.149 0.000 2.581 262 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.291 262 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.291 262 G C 0.133 175.186 174.900 0.254 0.000 1.277 262 G CA 0.174 45.376 45.100 0.169 0.000 0.959 262 G HN 0.699 nan 8.290 nan 0.000 0.554 263 S N -1.112 114.687 115.700 0.164 0.000 2.709 263 S HA 0.921 5.390 4.470 -0.002 0.000 0.302 263 S C -0.590 174.119 174.600 0.182 0.000 1.127 263 S CA 0.335 58.482 58.200 -0.088 0.000 0.905 263 S CB 2.613 65.510 63.200 -0.505 0.000 1.151 263 S HN 2.403 nan 8.310 nan 0.000 0.510 264 W N -1.961 119.189 121.300 -0.250 0.000 2.799 264 W HA 0.711 5.369 4.660 -0.002 0.000 0.416 264 W C -2.617 173.818 176.519 -0.140 0.000 1.108 264 W CA -1.362 55.937 57.345 -0.077 0.000 1.169 264 W CB 0.134 29.589 29.460 -0.007 0.000 1.471 264 W HN 0.612 nan 8.180 nan 0.000 0.586 265 Y N 2.558 123.096 120.300 0.396 0.000 2.420 265 Y HA 0.525 5.074 4.550 -0.002 0.000 0.334 265 Y C 0.331 176.426 175.900 0.325 0.000 1.094 265 Y CA -0.690 57.560 58.100 0.250 0.000 1.126 265 Y CB 2.156 40.738 38.460 0.203 0.000 1.217 265 Y HN 0.420 nan 8.280 nan 0.000 0.462 266 Q N 2.686 122.688 119.800 0.337 0.000 2.418 266 Q HA 0.544 4.883 4.340 -0.002 0.000 0.282 266 Q C -3.256 172.864 176.000 0.201 0.000 1.044 266 Q CA -2.621 53.359 55.803 0.295 0.000 0.813 266 Q CB 2.853 31.790 28.738 0.331 0.000 1.428 266 Q HN 0.236 nan 8.270 nan 0.000 0.402 267 P HA 0.044 nan 4.420 nan 0.000 0.268 267 P C -1.246 176.111 177.300 0.095 0.000 1.205 267 P CA 0.169 63.335 63.100 0.109 0.000 0.771 267 P CB 0.642 32.392 31.700 0.082 0.000 0.858 268 K N 1.441 121.886 120.400 0.075 0.000 2.606 268 K HA 0.454 4.773 4.320 -0.002 0.000 0.259 268 K C 0.237 176.863 176.600 0.044 0.000 1.001 268 K CA 0.005 56.329 56.287 0.062 0.000 0.881 268 K CB 0.500 33.044 32.500 0.072 0.000 1.288 268 K HN 0.657 nan 8.250 nan 0.000 0.452 269 G N 2.300 111.115 108.800 0.025 0.000 2.436 269 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.204 269 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.204 269 G C 0.490 175.375 174.900 -0.024 0.000 1.026 269 G CA -0.243 44.862 45.100 0.009 0.000 0.658 269 G HN 0.964 nan 8.290 nan 0.000 0.499 270 G N 0.113 108.885 108.800 -0.046 0.000 2.349 270 G HA2 0.393 4.352 3.960 -0.002 0.000 0.232 270 G HA3 0.393 4.352 3.960 -0.002 0.000 0.232 270 G C 0.869 175.744 174.900 -0.042 0.000 1.240 270 G CA 1.438 46.492 45.100 -0.077 0.000 0.870 270 G HN 0.751 nan 8.290 nan 0.000 0.528 271 T N 0.774 115.298 114.554 -0.051 0.000 3.058 271 T HA 0.122 4.471 4.350 -0.002 0.000 0.247 271 T C 0.921 175.613 174.700 -0.013 0.000 0.987 271 T CA 0.610 62.694 62.100 -0.025 0.000 1.062 271 T CB 0.134 68.986 68.868 -0.028 0.000 1.048 271 T HN 0.798 nan 8.240 nan 0.000 0.468 272 E N 1.231 121.420 120.200 -0.020 0.000 2.250 272 E HA 0.561 4.909 4.350 -0.002 0.000 0.265 272 E C -0.695 175.922 176.600 0.027 0.000 1.033 272 E CA -0.806 55.593 56.400 -0.001 0.000 0.888 272 E CB 1.059 30.752 29.700 -0.011 0.000 1.151 272 E HN 0.064 nan 8.360 nan 0.000 0.412 273 M N 2.340 121.961 119.600 0.035 0.000 2.200 273 M HA 0.191 4.670 4.480 -0.002 0.000 0.355 273 M C -0.958 175.393 176.300 0.085 0.000 1.283 273 M CA -0.404 54.937 55.300 0.067 0.000 1.124 273 M CB 0.201 32.826 32.600 0.042 0.000 1.625 273 M HN 0.563 nan 8.290 nan 0.000 0.463 274 F N 5.588 125.534 119.950 -0.006 0.000 2.495 274 F HA 0.356 4.882 4.527 -0.002 0.000 0.365 274 F C -0.815 174.969 175.800 -0.027 0.000 1.090 274 F CA -0.543 57.431 58.000 -0.043 0.000 1.235 274 F CB 0.263 39.212 39.000 -0.085 0.000 1.119 274 F HN 0.547 nan 8.300 nan 0.000 0.562 275 C N 6.346 125.112 119.300 -0.889 0.000 2.329 275 C HA 0.271 4.729 4.460 -0.002 0.000 0.329 275 C C -0.015 174.428 174.990 -0.911 0.000 1.275 275 C CA -0.788 57.837 59.018 -0.656 0.000 1.726 275 C CB 0.064 27.606 27.740 -0.329 0.000 2.291 275 C HN 0.933 nan 8.230 nan 0.000 0.514 276 H N 3.519 122.259 119.070 -0.550 0.000 3.115 276 H HA 0.003 4.557 4.556 -0.002 0.000 0.324 276 H C -1.632 173.526 175.328 -0.283 0.000 1.007 276 H CA -0.052 55.794 56.048 -0.337 0.000 1.385 276 H CB 0.784 30.470 29.762 -0.125 0.000 1.351 276 H HN 0.443 nan 8.280 nan 0.000 0.592 277 P HA -0.124 nan 4.420 nan 0.000 0.214 277 P C 1.304 178.681 177.300 0.129 0.000 1.162 277 P CA 1.468 64.566 63.100 -0.004 0.000 0.879 277 P CB 0.218 31.895 31.700 -0.039 0.000 0.786 278 R N -0.951 119.736 120.500 0.311 0.000 2.070 278 R HA 0.008 4.347 4.340 -0.002 0.000 0.227 278 R C 1.195 177.525 176.300 0.050 0.000 1.147 278 R CA 1.480 57.678 56.100 0.164 0.000 0.924 278 R CB -1.062 29.347 30.300 0.183 0.000 0.827 278 R HN 0.181 nan 8.270 nan 0.000 0.431 279 T N -1.962 112.545 114.554 -0.079 0.000 2.773 279 T HA 0.243 4.591 4.350 -0.002 0.000 0.337 279 T C 0.939 175.592 174.700 -0.078 0.000 1.086 279 T CA 0.157 62.153 62.100 -0.173 0.000 0.998 279 T CB 0.774 69.418 68.868 -0.374 0.000 1.281 279 T HN 0.478 nan 8.240 nan 0.000 0.525 280 G N -0.277 108.469 108.800 -0.090 0.000 3.979 280 G HA2 0.233 4.192 3.960 -0.002 0.000 0.287 280 G HA3 0.233 4.192 3.960 -0.002 0.000 0.287 280 G C -0.012 174.839 174.900 -0.081 0.000 1.011 280 G CA -0.484 44.570 45.100 -0.076 0.000 0.818 280 G HN 0.661 nan 8.290 nan 0.000 0.470 281 K N 1.030 121.384 120.400 -0.076 0.000 2.401 281 K HA 0.392 4.711 4.320 -0.002 0.000 0.278 281 K C -2.769 173.808 176.600 -0.039 0.000 1.018 281 K CA -1.179 55.076 56.287 -0.053 0.000 0.981 281 K CB 0.763 33.233 32.500 -0.050 0.000 0.933 281 K HN -0.168 nan 8.250 nan 0.000 0.477 282 P HA 0.003 nan 4.420 nan 0.000 0.267 282 P C -1.078 176.254 177.300 0.053 0.000 1.209 282 P CA 0.101 63.196 63.100 -0.007 0.000 0.763 282 P CB 0.445 32.147 31.700 0.003 0.000 0.816 283 L N 7.096 128.383 121.223 0.107 0.000 2.321 283 L HA 0.280 4.619 4.340 -0.002 0.000 0.272 283 L C -1.455 175.566 176.870 0.251 0.000 1.050 283 L CA -1.780 53.202 54.840 0.237 0.000 0.893 283 L CB 1.510 43.828 42.059 0.431 0.000 1.272 283 L HN 0.277 nan 8.230 nan 0.000 0.435 284 P HA -0.188 nan 4.420 nan 0.000 0.216 284 P C 1.041 178.406 177.300 0.108 0.000 1.150 284 P CA 1.135 64.302 63.100 0.112 0.000 0.837 284 P CB 0.093 31.832 31.700 0.065 0.000 0.786 285 K N -2.352 118.101 120.400 0.090 0.000 2.551 285 K HA -0.021 4.298 4.320 -0.002 0.000 0.192 285 K C -0.252 176.314 176.600 -0.057 0.000 1.027 285 K CA 0.248 56.534 56.287 -0.003 0.000 1.059 285 K CB -0.442 32.014 32.500 -0.073 0.000 0.831 285 K HN 0.120 nan 8.250 nan 0.000 0.508 286 Y N 1.610 121.948 120.300 0.063 0.000 2.420 286 Y HA 0.325 4.874 4.550 -0.002 0.000 0.334 286 Y C -2.088 173.823 175.900 0.018 0.000 1.094 286 Y CA -2.751 55.364 58.100 0.025 0.000 1.126 286 Y CB 1.191 39.668 38.460 0.027 0.000 1.217 286 Y HN -0.040 nan 8.280 nan 0.000 0.462 287 P HA 0.006 nan 4.420 nan 0.000 0.267 287 P C -0.501 176.849 177.300 0.083 0.000 1.201 287 P CA -0.025 63.129 63.100 0.090 0.000 0.775 287 P CB 0.550 32.286 31.700 0.061 0.000 0.854 288 R N 2.037 122.572 120.500 0.058 0.000 2.738 288 R HA 0.317 4.656 4.340 -0.002 0.000 0.268 288 R C 0.699 176.992 176.300 -0.011 0.000 1.062 288 R CA -0.090 56.036 56.100 0.043 0.000 1.158 288 R CB -0.167 30.148 30.300 0.024 0.000 1.046 288 R HN 0.569 nan 8.270 nan 0.000 0.493 289 I N -2.458 118.097 120.570 -0.025 0.000 3.264 289 I HA 0.558 4.726 4.170 -0.002 0.000 0.309 289 I C -0.490 175.504 176.117 -0.204 0.000 1.099 289 I CA -1.165 60.060 61.300 -0.126 0.000 0.989 289 I CB 1.969 39.937 38.000 -0.053 0.000 1.250 289 I HN 0.201 nan 8.210 nan 0.000 0.478 290 K N 0.721 120.879 120.400 -0.404 0.000 2.397 290 K HA 0.511 4.830 4.320 -0.002 0.000 0.253 290 K C -1.413 175.008 176.600 -0.298 0.000 0.932 290 K CA -0.545 55.492 56.287 -0.417 0.000 0.795 290 K CB 2.242 34.323 32.500 -0.697 0.000 1.159 290 K HN 0.698 nan 8.250 nan 0.000 0.424 291 T N 5.570 120.051 114.554 -0.122 0.000 2.821 291 T HA 0.280 4.628 4.350 -0.002 0.000 0.307 291 T C -2.419 172.279 174.700 -0.004 0.000 1.034 291 T CA -1.364 60.718 62.100 -0.030 0.000 0.953 291 T CB 0.920 69.779 68.868 -0.015 0.000 0.968 291 T HN 0.399 nan 8.240 nan 0.000 0.462 292 P HA 0.218 nan 4.420 nan 0.000 0.267 292 P C 0.057 177.378 177.300 0.035 0.000 1.205 292 P CA -0.293 62.818 63.100 0.019 0.000 0.765 292 P CB 1.250 32.957 31.700 0.013 0.000 0.828 293 K N 1.116 121.537 120.400 0.035 0.000 2.374 293 K HA 0.179 4.497 4.320 -0.002 0.000 0.196 293 K C 0.831 177.457 176.600 0.044 0.000 1.023 293 K CA 0.119 56.426 56.287 0.034 0.000 1.103 293 K CB 0.272 32.788 32.500 0.026 0.000 0.848 293 K HN 0.458 nan 8.250 nan 0.000 0.528 294 V N -5.575 114.374 119.914 0.059 0.000 3.096 294 V HA 0.761 4.879 4.120 -0.002 0.000 0.310 294 V C -0.093 176.048 176.094 0.079 0.000 1.438 294 V CA -0.555 61.782 62.300 0.061 0.000 1.042 294 V CB 1.037 32.895 31.823 0.057 0.000 1.069 294 V HN 0.111 nan 8.190 nan 0.000 0.470 295 G N -0.432 108.405 108.800 0.062 0.000 2.452 295 G HA2 0.166 4.124 3.960 -0.002 0.000 0.275 295 G HA3 0.166 4.124 3.960 -0.002 0.000 0.275 295 G C 0.523 175.440 174.900 0.028 0.000 1.131 295 G CA 0.313 45.443 45.100 0.049 0.000 1.031 295 G HN 1.973 nan 8.290 nan 0.000 0.511 296 G N -0.502 108.310 108.800 0.021 0.000 2.820 296 G HA2 0.489 4.447 3.960 -0.002 0.000 0.158 296 G HA3 0.489 4.447 3.960 -0.002 0.000 0.158 296 G C 1.202 176.070 174.900 -0.054 0.000 1.715 296 G CA 0.601 45.710 45.100 0.015 0.000 1.057 296 G HN 0.861 nan 8.290 nan 0.000 0.525 297 I N -1.519 118.995 120.570 -0.093 0.000 4.557 297 I HA 0.384 4.553 4.170 -0.002 0.000 0.333 297 I C -0.936 174.689 176.117 -0.820 0.000 1.332 297 I CA 0.087 61.147 61.300 -0.401 0.000 1.240 297 I CB 0.565 38.325 38.000 -0.400 0.000 1.312 297 I HN 0.062 nan 8.210 nan 0.000 0.457 298 F N 0.572 120.523 119.950 0.001 0.000 2.678 298 F HA 0.478 5.003 4.527 -0.002 0.000 0.308 298 F C -0.223 175.578 175.800 0.002 0.000 1.118 298 F CA -0.822 57.178 58.000 0.000 0.000 0.959 298 F CB 1.766 40.767 39.000 0.000 0.000 1.305 298 F HN -0.315 nan 8.300 nan 0.000 0.443 316 D N -0.769 119.479 120.400 -0.253 0.000 2.746 316 D HA 0.303 4.942 4.640 -0.002 0.000 0.211 316 D C -0.322 175.864 176.300 -0.190 0.000 1.242 316 D CA 0.476 54.362 54.000 -0.189 0.000 0.790 316 D CB 1.793 42.479 40.800 -0.190 0.000 1.744 316 D HN 0.593 nan 8.370 nan 0.000 0.520 317 T N 0.079 114.553 114.554 -0.133 0.000 3.044 317 T HA 0.219 4.568 4.350 -0.002 0.000 0.260 317 T C 0.914 175.533 174.700 -0.136 0.000 1.019 317 T CA -0.386 61.637 62.100 -0.127 0.000 0.921 317 T CB 0.166 68.975 68.868 -0.098 0.000 1.053 317 T HN 0.236 nan 8.240 nan 0.000 0.533 318 R N 3.034 123.453 120.500 -0.135 0.000 2.502 318 R HA 0.053 4.391 4.340 -0.002 0.000 0.292 318 R C 1.478 177.654 176.300 -0.207 0.000 0.998 318 R CA 0.353 56.357 56.100 -0.161 0.000 1.056 318 R CB 0.288 30.522 30.300 -0.110 0.000 0.939 318 R HN 0.606 nan 8.270 nan 0.000 0.411 319 E N 3.031 123.039 120.200 -0.321 0.000 2.085 319 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 319 E C -0.218 176.211 176.600 -0.284 0.000 0.994 319 E CA 1.084 57.273 56.400 -0.352 0.000 0.801 319 E CB -0.459 28.948 29.700 -0.487 0.000 0.743 319 E HN 0.563 nan 8.360 nan 0.000 0.453 320 Y N 0.670 120.866 120.300 -0.172 0.000 2.281 320 Y HA 0.391 4.940 4.550 -0.002 0.000 0.337 320 Y C 0.261 176.099 175.900 -0.103 0.000 1.304 320 Y CA -1.382 56.607 58.100 -0.184 0.000 1.465 320 Y CB 0.819 39.175 38.460 -0.174 0.000 1.350 320 Y HN -0.193 nan 8.280 nan 0.000 0.575 321 V N 0.728 120.717 119.914 0.126 0.000 2.524 321 V HA 0.521 4.640 4.120 -0.002 0.000 0.297 321 V C -0.316 175.824 176.094 0.076 0.000 1.035 321 V CA -1.738 60.602 62.300 0.067 0.000 0.867 321 V CB 1.113 32.960 31.823 0.039 0.000 1.004 321 V HN 0.933 nan 8.190 nan 0.000 0.426 322 A N 3.520 126.381 122.820 0.068 0.000 2.550 322 A HA 0.504 4.823 4.320 -0.002 0.000 0.263 322 A C 1.507 179.122 177.584 0.053 0.000 1.065 322 A CA 1.365 53.438 52.037 0.060 0.000 0.786 322 A CB -0.689 18.342 19.000 0.052 0.000 0.985 322 A HN 2.207 nan 8.150 nan 0.000 0.518 323 G N 1.817 110.649 108.800 0.053 0.000 2.905 323 G HA2 0.205 4.164 3.960 -0.002 0.000 0.199 323 G HA3 0.205 4.164 3.960 -0.002 0.000 0.199 323 G C 0.749 175.684 174.900 0.060 0.000 1.370 323 G CA 0.109 45.237 45.100 0.047 0.000 0.966 323 G HN 2.232 nan 8.290 nan 0.000 0.522 324 A N 3.994 126.857 122.820 0.072 0.000 2.513 324 A HA 0.544 4.863 4.320 -0.002 0.000 0.274 324 A C -1.265 176.404 177.584 0.141 0.000 1.115 324 A CA 0.298 52.389 52.037 0.090 0.000 0.792 324 A CB -0.373 18.675 19.000 0.080 0.000 1.053 324 A HN 0.457 nan 8.150 nan 0.000 0.515 325 P HA 0.373 nan 4.420 nan 0.000 0.279 325 P C -1.182 176.227 177.300 0.181 0.000 1.239 325 P CA 0.235 63.413 63.100 0.130 0.000 0.789 325 P CB 0.638 32.401 31.700 0.104 0.000 0.933 326 Y N -1.734 118.549 120.300 -0.027 0.000 2.581 326 Y HA 0.620 5.169 4.550 -0.002 0.000 0.345 326 Y C -0.698 175.179 175.900 -0.038 0.000 1.036 326 Y CA -1.394 56.687 58.100 -0.031 0.000 1.042 326 Y CB 0.415 38.867 38.460 -0.013 0.000 1.289 326 Y HN 0.119 nan 8.280 nan 0.000 0.471 327 T N 4.803 119.311 114.554 -0.077 0.000 2.738 327 T HA 0.398 4.747 4.350 -0.002 0.000 0.298 327 T C -2.664 172.023 174.700 -0.022 0.000 0.962 327 T CA -1.194 60.829 62.100 -0.128 0.000 0.972 327 T CB 0.570 69.400 68.868 -0.063 0.000 0.928 327 T HN 0.402 nan 8.240 nan 0.000 0.474 328 P HA 0.242 nan 4.420 nan 0.000 0.268 328 P C -0.838 176.524 177.300 0.104 0.000 1.204 328 P CA -0.364 62.780 63.100 0.073 0.000 0.768 328 P CB 0.475 32.176 31.700 0.002 0.000 0.842 329 V N 0.075 120.084 119.914 0.158 0.000 2.888 329 V HA 0.655 4.773 4.120 -0.002 0.000 0.309 329 V C -0.608 175.624 176.094 0.231 0.000 1.114 329 V CA -1.047 61.367 62.300 0.191 0.000 0.940 329 V CB 2.152 34.099 31.823 0.207 0.000 1.021 329 V HN 0.625 nan 8.190 nan 0.000 0.426 330 E N 3.256 123.582 120.200 0.209 0.000 2.235 330 E HA 0.512 4.861 4.350 -0.002 0.000 0.265 330 E C -1.183 175.505 176.600 0.146 0.000 0.940 330 E CA -0.859 55.637 56.400 0.159 0.000 0.819 330 E CB 2.313 32.056 29.700 0.071 0.000 1.206 330 E HN 0.949 nan 8.360 nan 0.000 0.409 331 H N 1.153 120.158 119.070 -0.108 0.000 2.467 331 H HA 0.430 4.985 4.556 -0.002 0.000 0.326 331 H C -0.888 174.192 175.328 -0.413 0.000 1.094 331 H CA -0.971 54.813 56.048 -0.440 0.000 1.253 331 H CB 1.643 31.128 29.762 -0.461 0.000 1.439 331 H HN 0.457 nan 8.280 nan 0.000 0.479 332 V N 3.130 122.491 119.914 -0.921 0.000 2.735 332 V HA 0.491 4.609 4.120 -0.002 0.000 0.310 332 V C -0.256 175.208 176.094 -1.049 0.000 1.061 332 V CA -0.959 60.825 62.300 -0.860 0.000 0.913 332 V CB 1.217 32.566 31.823 -0.791 0.000 1.005 332 V HN 0.516 nan 8.190 nan 0.000 0.428 333 V N 1.492 121.036 119.914 -0.617 0.000 2.567 333 V HA 0.595 4.714 4.120 -0.002 0.000 0.289 333 V C 0.175 176.118 176.094 -0.251 0.000 1.049 333 V CA -0.666 61.398 62.300 -0.393 0.000 0.969 333 V CB 0.973 32.682 31.823 -0.190 0.000 0.995 333 V HN 0.977 nan 8.190 nan 0.000 0.471 334 F N 4.329 124.163 119.950 -0.193 0.000 2.623 334 F HA 0.193 4.719 4.527 -0.002 0.000 0.386 334 F C 0.527 176.388 175.800 0.102 0.000 1.068 334 F CA 0.758 58.806 58.000 0.080 0.000 1.265 334 F CB 0.095 39.252 39.000 0.262 0.000 1.026 334 F HN 0.872 nan 8.300 nan 0.000 0.568 335 N N 7.735 126.217 118.700 -0.363 0.000 2.531 335 N HA 0.360 5.099 4.740 -0.002 0.000 0.268 335 N C -2.382 172.615 175.510 -0.855 0.000 1.023 335 N CA -2.338 50.450 53.050 -0.437 0.000 0.896 335 N CB 1.865 40.195 38.487 -0.263 0.000 1.233 335 N HN 0.176 nan 8.380 nan 0.000 0.512 336 P HA -0.003 nan 4.420 nan 0.000 0.222 336 P C 0.707 177.817 177.300 -0.316 0.000 1.147 336 P CA 0.903 63.556 63.100 -0.746 0.000 0.790 336 P CB 0.424 31.537 31.700 -0.978 0.000 0.780 337 S N -1.454 114.145 115.700 -0.168 0.000 2.607 337 S HA 0.018 4.487 4.470 -0.002 0.000 0.224 337 S C 0.974 175.493 174.600 -0.135 0.000 0.969 337 S CA 0.296 58.486 58.200 -0.016 0.000 0.927 337 S CB -0.572 62.658 63.200 0.049 0.000 0.772 337 S HN 0.083 nan 8.310 nan 0.000 0.533 338 S N 1.581 117.119 115.700 -0.269 0.000 2.420 338 S HA 0.292 4.761 4.470 -0.002 0.000 0.313 338 S C 1.204 175.707 174.600 -0.163 0.000 1.079 338 S CA -0.853 57.170 58.200 -0.294 0.000 1.104 338 S CB 0.277 63.081 63.200 -0.661 0.000 0.969 338 S HN 0.159 nan 8.310 nan 0.000 0.471 339 R N 3.404 123.852 120.500 -0.088 0.000 2.096 339 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 339 R C 1.422 177.728 176.300 0.010 0.000 1.127 339 R CA 1.651 57.733 56.100 -0.029 0.000 0.968 339 R CB -0.909 29.384 30.300 -0.011 0.000 0.861 339 R HN 0.729 nan 8.270 nan 0.000 0.440 340 D N -0.233 120.172 120.400 0.009 0.000 2.117 340 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 340 D C 1.774 178.195 176.300 0.202 0.000 0.987 340 D CA 1.227 55.281 54.000 0.090 0.000 0.829 340 D CB 0.002 40.856 40.800 0.090 0.000 0.961 340 D HN 0.443 nan 8.370 nan 0.000 0.460 341 H N -0.706 118.394 119.070 0.049 0.000 2.389 341 H HA -0.020 4.535 4.556 -0.002 0.000 0.299 341 H C 2.172 177.548 175.328 0.080 0.000 1.081 341 H CA 0.712 56.840 56.048 0.134 0.000 1.345 341 H CB 0.244 30.029 29.762 0.038 0.000 1.393 341 H HN 0.222 nan 8.280 nan 0.000 0.520 342 I N 0.823 121.467 120.570 0.123 0.000 2.202 342 I HA -0.266 3.902 4.170 -0.002 0.000 0.242 342 I C 2.810 178.923 176.117 -0.007 0.000 1.091 342 I CA 1.013 62.338 61.300 0.042 0.000 1.368 342 I CB -0.265 37.729 38.000 -0.010 0.000 1.058 342 I HN 0.305 nan 8.210 nan 0.000 0.410 343 Q N 2.110 121.951 119.800 0.068 0.000 2.124 343 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 343 Q C 2.034 178.114 176.000 0.134 0.000 0.977 343 Q CA 1.797 57.710 55.803 0.182 0.000 0.850 343 Q CB -0.147 28.706 28.738 0.191 0.000 0.901 343 Q HN 0.490 nan 8.270 nan 0.000 0.429 344 K N -0.056 120.368 120.400 0.041 0.000 2.001 344 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 344 K C 2.068 178.559 176.600 -0.181 0.000 1.048 344 K CA 0.997 57.245 56.287 -0.064 0.000 0.932 344 K CB 0.089 32.526 32.500 -0.104 0.000 0.715 344 K HN -0.030 nan 8.250 nan 0.000 0.437 345 K N 0.997 121.219 120.400 -0.297 0.000 2.097 345 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 345 K C 2.188 178.685 176.600 -0.171 0.000 1.049 345 K CA 1.064 57.111 56.287 -0.401 0.000 0.933 345 K CB -0.314 31.666 32.500 -0.868 0.000 0.717 345 K HN 0.272 nan 8.250 nan 0.000 0.442 346 L N 0.978 122.151 121.223 -0.084 0.000 2.027 346 L HA -0.174 4.164 4.340 -0.002 0.000 0.206 346 L C 2.631 179.646 176.870 0.242 0.000 1.074 346 L CA 1.223 56.103 54.840 0.068 0.000 0.745 346 L CB -0.499 41.540 42.059 -0.033 0.000 0.898 346 L HN 0.253 nan 8.230 nan 0.000 0.433 347 Q N -0.078 119.890 119.800 0.280 0.000 2.084 347 Q HA -0.282 4.057 4.340 -0.002 0.000 0.202 347 Q C 2.071 178.112 176.000 0.068 0.000 0.978 347 Q CA 1.700 57.606 55.803 0.173 0.000 0.844 347 Q CB -0.185 28.587 28.738 0.058 0.000 0.898 347 Q HN 0.490 nan 8.270 nan 0.000 0.426 348 E N 0.343 120.549 120.200 0.010 0.000 2.267 348 E HA -0.167 4.182 4.350 -0.002 0.000 0.197 348 E C 1.217 177.823 176.600 0.009 0.000 0.998 348 E CA 0.906 57.290 56.400 -0.027 0.000 0.830 348 E CB 0.040 29.680 29.700 -0.101 0.000 0.751 348 E HN 0.316 nan 8.360 nan 0.000 0.491 349 A N -0.250 122.599 122.820 0.048 0.000 2.275 349 A HA 0.334 4.653 4.320 -0.002 0.000 0.212 349 A C 1.413 179.044 177.584 0.079 0.000 1.201 349 A CA 0.695 52.770 52.037 0.063 0.000 0.843 349 A CB 0.081 19.133 19.000 0.086 0.000 0.873 349 A HN 0.412 nan 8.150 nan 0.000 0.492 350 G N -2.422 106.432 108.800 0.091 0.000 2.143 350 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.175 350 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.175 350 G C -0.284 174.709 174.900 0.156 0.000 1.004 350 G CA -0.094 45.060 45.100 0.089 0.000 0.671 350 G HN 0.784 nan 8.290 nan 0.000 0.512 351 W N 1.615 122.907 121.300 -0.014 0.000 2.338 351 W HA 0.627 5.286 4.660 -0.002 0.000 0.307 351 W C -0.288 176.225 176.519 -0.010 0.000 1.167 351 W CA -1.162 56.175 57.345 -0.013 0.000 1.208 351 W CB 1.365 30.813 29.460 -0.020 0.000 1.228 351 W HN 0.268 nan 8.180 nan 0.000 0.499 352 V N 9.756 129.371 119.914 -0.497 0.000 2.293 352 V HA 0.243 4.361 4.120 -0.002 0.000 0.275 352 V C -1.788 173.765 176.094 -0.902 0.000 1.021 352 V CA -1.930 60.031 62.300 -0.564 0.000 0.815 352 V CB 0.659 32.348 31.823 -0.222 0.000 1.025 352 V HN 0.465 nan 8.190 nan 0.000 0.448 353 P HA 0.135 nan 4.420 nan 0.000 0.265 353 P C 0.721 177.802 177.300 -0.365 0.000 1.187 353 P CA 0.436 62.881 63.100 -1.091 0.000 0.766 353 P CB 0.763 31.765 31.700 -1.164 0.000 0.820 354 T N 0.699 115.151 114.554 -0.171 0.000 3.056 354 T HA 0.051 4.399 4.350 -0.002 0.000 0.241 354 T C 0.376 175.140 174.700 0.107 0.000 1.006 354 T CA 0.443 62.555 62.100 0.021 0.000 1.115 354 T CB 0.113 69.008 68.868 0.044 0.000 0.939 354 T HN 0.439 nan 8.240 nan 0.000 0.462 355 K N 1.064 121.473 120.400 0.016 0.000 2.206 355 K HA 0.570 4.889 4.320 -0.002 0.000 0.264 355 K C -1.673 174.895 176.600 -0.055 0.000 0.967 355 K CA -0.714 55.618 56.287 0.075 0.000 0.844 355 K CB 1.426 33.962 32.500 0.061 0.000 1.099 355 K HN 0.079 nan 8.250 nan 0.000 0.441 356 Y N 0.391 120.696 120.300 0.008 0.000 2.567 356 Y HA 0.263 4.812 4.550 -0.002 0.000 0.333 356 Y C 0.945 176.858 175.900 0.021 0.000 1.106 356 Y CA -0.777 57.329 58.100 0.010 0.000 1.157 356 Y CB 1.856 40.310 38.460 -0.011 0.000 1.277 356 Y HN 0.783 nan 8.280 nan 0.000 0.490 357 T N -3.013 111.643 114.554 0.170 0.000 2.824 357 T HA 0.159 4.508 4.350 -0.002 0.000 0.277 357 T C 0.656 175.420 174.700 0.108 0.000 0.975 357 T CA -0.566 61.599 62.100 0.109 0.000 0.966 357 T CB 0.800 69.715 68.868 0.079 0.000 1.054 357 T HN 0.587 nan 8.240 nan 0.000 0.533 358 D N 0.364 120.809 120.400 0.076 0.000 2.117 358 D HA -0.076 4.562 4.640 -0.002 0.000 0.197 358 D C 1.679 178.012 176.300 0.055 0.000 0.987 358 D CA 1.312 55.348 54.000 0.060 0.000 0.829 358 D CB -0.010 40.821 40.800 0.051 0.000 0.961 358 D HN 0.468 nan 8.370 nan 0.000 0.460 359 K N -0.604 119.831 120.400 0.057 0.000 2.486 359 K HA 0.078 4.397 4.320 -0.002 0.000 0.194 359 K C 1.270 177.906 176.600 0.060 0.000 1.033 359 K CA 0.621 56.938 56.287 0.051 0.000 1.004 359 K CB 0.348 32.876 32.500 0.046 0.000 0.798 359 K HN 0.249 nan 8.250 nan 0.000 0.495 360 G N -0.491 108.362 108.800 0.088 0.000 2.491 360 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.203 360 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.203 360 G C 0.280 175.315 174.900 0.225 0.000 1.052 360 G CA -0.328 44.841 45.100 0.116 0.000 0.675 360 G HN 0.459 nan 8.290 nan 0.000 0.504 361 A N 2.971 125.884 122.820 0.155 0.000 2.555 361 A HA 0.539 4.858 4.320 -0.002 0.000 0.233 361 A C -1.369 176.270 177.584 0.091 0.000 1.060 361 A CA 0.402 52.519 52.037 0.134 0.000 0.759 361 A CB -0.157 18.890 19.000 0.078 0.000 0.995 361 A HN 0.431 nan 8.150 nan 0.000 0.506 362 P HA 0.228 nan 4.420 nan 0.000 0.279 362 P C -0.449 176.783 177.300 -0.114 0.000 1.239 362 P CA -0.141 62.720 63.100 -0.398 0.000 0.789 362 P CB 0.818 32.217 31.700 -0.501 0.000 0.933 363 V N 3.885 123.738 119.914 -0.102 0.000 2.637 363 V HA 0.025 4.143 4.120 -0.002 0.000 0.296 363 V C 1.087 177.227 176.094 0.077 0.000 1.046 363 V CA 0.381 62.687 62.300 0.010 0.000 1.066 363 V CB 0.983 32.817 31.823 0.019 0.000 0.968 363 V HN 0.332 nan 8.190 nan 0.000 0.483 364 V N 3.796 123.742 119.914 0.053 0.000 2.724 364 V HA 0.182 4.301 4.120 -0.002 0.000 0.341 364 V C -0.076 176.016 176.094 -0.003 0.000 1.254 364 V CA -0.798 61.518 62.300 0.026 0.000 1.261 364 V CB 0.239 32.072 31.823 0.016 0.000 1.445 364 V HN 1.047 nan 8.190 nan 0.000 0.652 365 D N -0.957 119.448 120.400 0.009 0.000 2.414 365 D HA 0.075 4.713 4.640 -0.002 0.000 0.259 365 D C 1.131 177.428 176.300 -0.005 0.000 1.269 365 D CA -0.314 53.690 54.000 0.006 0.000 1.028 365 D CB 0.791 41.601 40.800 0.018 0.000 1.093 365 D HN 0.110 nan 8.370 nan 0.000 0.545 366 D N -1.300 119.102 120.400 0.002 0.000 2.178 366 D HA -0.157 4.482 4.640 -0.002 0.000 0.202 366 D C 1.563 177.862 176.300 -0.001 0.000 0.974 366 D CA 1.160 55.160 54.000 -0.000 0.000 0.841 366 D CB 0.118 40.923 40.800 0.010 0.000 0.953 366 D HN 0.503 nan 8.370 nan 0.000 0.478 367 E N -0.345 119.861 120.200 0.009 0.000 2.005 367 E HA -0.206 4.143 4.350 -0.002 0.000 0.198 367 E C 2.387 178.993 176.600 0.011 0.000 1.010 367 E CA 1.897 58.307 56.400 0.016 0.000 0.825 367 E CB -0.223 29.493 29.700 0.027 0.000 0.769 367 E HN 0.340 nan 8.360 nan 0.000 0.456 368 V N -0.095 119.829 119.914 0.017 0.000 2.490 368 V HA -0.195 3.924 4.120 -0.002 0.000 0.250 368 V C 2.205 178.266 176.094 -0.054 0.000 1.061 368 V CA 1.321 63.636 62.300 0.025 0.000 1.064 368 V CB -0.478 31.397 31.823 0.087 0.000 0.670 368 V HN 0.146 nan 8.190 nan 0.000 0.461 369 L N 1.045 122.213 121.223 -0.092 0.000 2.079 369 L HA -0.095 4.244 4.340 -0.002 0.000 0.210 369 L C 2.574 179.379 176.870 -0.109 0.000 1.081 369 L CA 2.457 57.205 54.840 -0.153 0.000 0.752 369 L CB -1.015 40.980 42.059 -0.106 0.000 0.896 369 L HN 0.635 nan 8.230 nan 0.000 0.433 370 E N -1.007 119.161 120.200 -0.053 0.000 2.418 370 E HA -0.066 4.283 4.350 -0.002 0.000 0.197 370 E C 1.855 178.438 176.600 -0.028 0.000 1.026 370 E CA 1.027 57.408 56.400 -0.031 0.000 0.862 370 E CB -0.311 29.384 29.700 -0.009 0.000 0.799 370 E HN 0.390 nan 8.360 nan 0.000 0.518 371 G N -0.518 108.263 108.800 -0.031 0.000 3.044 371 G HA2 0.117 4.076 3.960 -0.002 0.000 0.223 371 G HA3 0.117 4.076 3.960 -0.002 0.000 0.223 371 G C 0.053 174.945 174.900 -0.014 0.000 1.123 371 G CA -0.113 44.984 45.100 -0.004 0.000 0.765 371 G HN 0.093 nan 8.290 nan 0.000 0.546 372 V N 1.937 121.785 119.914 -0.109 0.000 2.655 372 V HA 0.328 4.446 4.120 -0.002 0.000 0.300 372 V C -0.065 175.979 176.094 -0.083 0.000 1.044 372 V CA 0.018 62.200 62.300 -0.196 0.000 1.095 372 V CB 0.858 32.338 31.823 -0.572 0.000 0.952 372 V HN 0.204 nan 8.190 nan 0.000 0.485 373 R N 3.532 124.035 120.500 0.006 0.000 2.514 373 R HA 0.637 4.976 4.340 -0.002 0.000 0.296 373 R C -1.153 175.188 176.300 0.067 0.000 1.012 373 R CA -0.457 55.661 56.100 0.030 0.000 0.897 373 R CB 1.902 32.230 30.300 0.047 0.000 1.184 373 R HN 0.621 nan 8.270 nan 0.000 0.440 374 V N -1.363 118.577 119.914 0.042 0.000 2.962 374 V HA 0.435 4.554 4.120 -0.002 0.000 0.313 374 V C 0.645 176.760 176.094 0.034 0.000 1.099 374 V CA -0.813 61.522 62.300 0.059 0.000 0.971 374 V CB 2.595 34.456 31.823 0.063 0.000 1.028 374 V HN 0.537 nan 8.190 nan 0.000 0.430 375 D N 0.797 121.218 120.400 0.034 0.000 2.218 375 D HA -0.092 4.547 4.640 -0.002 0.000 0.204 375 D C 0.456 176.759 176.300 0.006 0.000 0.976 375 D CA 1.815 55.826 54.000 0.018 0.000 0.853 375 D CB 0.202 41.013 40.800 0.018 0.000 0.939 375 D HN 0.894 nan 8.370 nan 0.000 0.481 376 D N 0.863 121.264 120.400 0.003 0.000 2.344 376 D HA 0.012 4.651 4.640 -0.002 0.000 0.253 376 D C -1.261 175.024 176.300 -0.026 0.000 1.255 376 D CA -1.783 52.208 54.000 -0.016 0.000 0.894 376 D CB 1.430 42.216 40.800 -0.024 0.000 1.067 376 D HN -0.035 nan 8.370 nan 0.000 0.492 377 P HA -0.242 nan 4.420 nan 0.000 0.215 377 P C 1.225 178.494 177.300 -0.052 0.000 1.157 377 P CA 1.158 64.239 63.100 -0.032 0.000 0.874 377 P CB 0.372 32.056 31.700 -0.028 0.000 0.790 378 E N 0.473 120.629 120.200 -0.073 0.000 2.038 378 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 378 E C 2.139 178.649 176.600 -0.150 0.000 1.000 378 E CA 1.541 57.873 56.400 -0.113 0.000 0.803 378 E CB -0.193 29.424 29.700 -0.139 0.000 0.750 378 E HN 0.171 nan 8.360 nan 0.000 0.448 379 K N -0.011 120.298 120.400 -0.151 0.000 2.147 379 K HA -0.224 4.095 4.320 -0.002 0.000 0.205 379 K C 2.280 178.862 176.600 -0.031 0.000 1.049 379 K CA 1.450 57.654 56.287 -0.138 0.000 0.936 379 K CB -0.109 32.366 32.500 -0.041 0.000 0.722 379 K HN 0.041 nan 8.250 nan 0.000 0.446 380 Q N 1.017 120.800 119.800 -0.028 0.000 2.050 380 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 380 Q C 1.832 177.822 176.000 -0.018 0.000 0.980 380 Q CA 2.036 57.829 55.803 -0.016 0.000 0.840 380 Q CB -0.342 28.387 28.738 -0.015 0.000 0.898 380 Q HN 0.273 nan 8.270 nan 0.000 0.424 381 A N 0.062 122.864 122.820 -0.031 0.000 2.070 381 A HA 0.053 4.372 4.320 -0.002 0.000 0.220 381 A C 2.183 179.756 177.584 -0.017 0.000 1.159 381 A CA 1.531 53.553 52.037 -0.025 0.000 0.656 381 A CB -0.888 18.091 19.000 -0.034 0.000 0.800 381 A HN 0.520 nan 8.150 nan 0.000 0.453 382 A N -0.039 122.762 122.820 -0.031 0.000 2.014 382 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 382 A C 1.977 179.613 177.584 0.087 0.000 1.163 382 A CA 1.072 53.109 52.037 0.000 0.000 0.652 382 A CB -0.514 18.424 19.000 -0.102 0.000 0.808 382 A HN 0.494 nan 8.150 nan 0.000 0.449 383 I N 0.020 120.631 120.570 0.067 0.000 2.194 383 I HA -0.280 3.889 4.170 -0.002 0.000 0.246 383 I C 1.768 177.913 176.117 0.048 0.000 1.093 383 I CA 1.601 62.931 61.300 0.049 0.000 1.355 383 I CB -0.401 37.588 38.000 -0.018 0.000 1.046 383 I HN 0.262 nan 8.210 nan 0.000 0.413 384 D N 0.635 121.057 120.400 0.037 0.000 2.219 384 D HA -0.092 4.547 4.640 -0.002 0.000 0.205 384 D C 2.315 178.659 176.300 0.073 0.000 0.970 384 D CA 1.073 55.099 54.000 0.043 0.000 0.851 384 D CB -0.005 40.813 40.800 0.029 0.000 0.943 384 D HN 0.354 nan 8.370 nan 0.000 0.488 385 L N 0.314 121.588 121.223 0.086 0.000 2.217 385 L HA -0.033 4.306 4.340 -0.002 0.000 0.211 385 L C 2.394 179.370 176.870 0.177 0.000 1.107 385 L CA 0.419 55.331 54.840 0.120 0.000 0.783 385 L CB -0.132 41.989 42.059 0.103 0.000 0.919 385 L HN 0.005 nan 8.230 nan 0.000 0.442 386 I N -0.349 120.322 120.570 0.168 0.000 2.286 386 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 386 I C 2.492 178.714 176.117 0.175 0.000 1.104 386 I CA 1.085 62.499 61.300 0.191 0.000 1.397 386 I CB -0.235 37.867 38.000 0.169 0.000 1.072 386 I HN 0.188 nan 8.210 nan 0.000 0.417 387 K N 0.753 121.222 120.400 0.115 0.000 2.026 387 K HA -0.249 4.069 4.320 -0.002 0.000 0.208 387 K C 2.052 178.717 176.600 0.109 0.000 1.048 387 K CA 1.653 57.993 56.287 0.089 0.000 0.929 387 K CB -0.215 32.317 32.500 0.053 0.000 0.713 387 K HN 0.325 nan 8.250 nan 0.000 0.439 388 E N 0.245 120.518 120.200 0.122 0.000 2.077 388 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 388 E C 1.968 178.643 176.600 0.126 0.000 0.989 388 E CA 1.091 57.564 56.400 0.122 0.000 0.800 388 E CB -0.167 29.608 29.700 0.124 0.000 0.746 388 E HN 0.306 nan 8.360 nan 0.000 0.452 389 Y N 1.022 121.355 120.300 0.056 0.000 2.128 389 Y HA -0.212 4.336 4.550 -0.002 0.000 0.284 389 Y C 1.944 177.855 175.900 0.018 0.000 1.154 389 Y CA 1.823 59.949 58.100 0.042 0.000 1.149 389 Y CB -0.192 38.305 38.460 0.062 0.000 0.976 389 Y HN 0.040 nan 8.280 nan 0.000 0.505 390 L N -0.427 120.903 121.223 0.178 0.000 2.083 390 L HA -0.276 4.062 4.340 -0.002 0.000 0.209 390 L C 2.722 179.580 176.870 -0.021 0.000 1.083 390 L CA 1.569 56.455 54.840 0.076 0.000 0.752 390 L CB -0.578 41.535 42.059 0.090 0.000 0.899 390 L HN 0.380 nan 8.230 nan 0.000 0.433 391 M N -0.068 119.533 119.600 0.002 0.000 2.132 391 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 391 M C 2.365 178.630 176.300 -0.059 0.000 1.065 391 M CA 1.887 57.187 55.300 0.000 0.000 1.122 391 M CB -0.178 32.456 32.600 0.057 0.000 1.365 391 M HN 0.130 nan 8.290 nan 0.000 0.411 392 I N 0.753 121.257 120.570 -0.111 0.000 2.163 392 I HA -0.292 3.876 4.170 -0.002 0.000 0.243 392 I C 2.441 178.406 176.117 -0.252 0.000 1.085 392 I CA 1.526 62.699 61.300 -0.212 0.000 1.347 392 I CB -1.761 36.086 38.000 -0.257 0.000 1.044 392 I HN 0.374 nan 8.210 nan 0.000 0.408 393 Q N 1.417 121.028 119.800 -0.315 0.000 2.096 393 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 393 Q C 2.202 178.099 176.000 -0.173 0.000 0.982 393 Q CA 2.030 57.672 55.803 -0.268 0.000 0.850 393 Q CB -0.291 28.285 28.738 -0.270 0.000 0.901 393 Q HN 0.387 nan 8.270 nan 0.000 0.422 394 K N -0.804 119.515 120.400 -0.134 0.000 2.026 394 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 394 K C 2.028 178.541 176.600 -0.146 0.000 1.048 394 K CA 1.197 57.417 56.287 -0.113 0.000 0.929 394 K CB 0.027 32.485 32.500 -0.069 0.000 0.713 394 K HN 0.055 nan 8.250 nan 0.000 0.439 395 R N 0.551 120.964 120.500 -0.145 0.000 2.070 395 R HA -0.099 4.240 4.340 -0.002 0.000 0.233 395 R C 2.370 178.527 176.300 -0.237 0.000 1.137 395 R CA 1.554 57.550 56.100 -0.173 0.000 0.945 395 R CB -0.843 29.361 30.300 -0.159 0.000 0.845 395 R HN 0.346 nan 8.270 nan 0.000 0.430 396 I N 0.317 120.763 120.570 -0.205 0.000 2.208 396 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 396 I C 2.509 178.471 176.117 -0.259 0.000 1.097 396 I CA 1.647 62.832 61.300 -0.191 0.000 1.363 396 I CB -0.798 37.145 38.000 -0.094 0.000 1.051 396 I HN 0.283 nan 8.210 nan 0.000 0.413 397 G N -0.193 108.475 108.800 -0.221 0.000 2.418 397 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 397 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 397 G C 1.578 176.306 174.900 -0.286 0.000 1.158 397 G CA 0.770 45.743 45.100 -0.212 0.000 0.771 397 G HN 0.421 nan 8.290 nan 0.000 0.545 398 Q N 0.527 120.109 119.800 -0.364 0.000 2.137 398 Q HA -0.065 4.274 4.340 -0.002 0.000 0.198 398 Q C 2.722 178.118 176.000 -1.007 0.000 0.960 398 Q CA 1.737 57.205 55.803 -0.557 0.000 0.847 398 Q CB -0.065 28.374 28.738 -0.498 0.000 0.915 398 Q HN 0.592 nan 8.270 nan 0.000 0.448 399 S N -1.315 113.838 115.700 -0.912 0.000 2.439 399 S HA 0.209 4.677 4.470 -0.002 0.000 0.224 399 S C 1.463 175.814 174.600 -0.414 0.000 1.029 399 S CA 0.444 58.130 58.200 -0.856 0.000 0.946 399 S CB 0.646 63.588 63.200 -0.431 0.000 0.797 399 S HN 0.405 nan 8.310 nan 0.000 0.504 400 A N 1.128 123.684 122.820 -0.441 0.000 1.817 400 A HA 0.410 4.728 4.320 -0.002 0.000 0.204 400 A C 1.704 179.058 177.584 -0.384 0.000 1.741 400 A CA 0.204 51.964 52.037 -0.462 0.000 1.196 400 A CB -0.032 18.423 19.000 -0.909 0.000 1.211 400 A HN 0.352 nan 8.150 nan 0.000 0.450 401 E N 0.672 120.663 120.200 -0.349 0.000 2.276 401 E HA 0.155 4.504 4.350 -0.002 0.000 0.193 401 E C 1.190 177.703 176.600 -0.144 0.000 0.983 401 E CA 0.180 56.451 56.400 -0.214 0.000 0.861 401 E CB 0.007 29.611 29.700 -0.160 0.000 0.817 401 E HN 0.485 nan 8.360 nan 0.000 0.485 402 G N 1.322 110.030 108.800 -0.155 0.000 2.614 402 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.239 402 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.239 402 G C -0.099 174.765 174.900 -0.059 0.000 1.240 402 G CA -0.251 44.789 45.100 -0.100 0.000 0.842 402 G HN -0.087 nan 8.290 nan 0.000 0.584 403 D N -0.351 120.038 120.400 -0.019 0.000 2.221 403 D HA -0.056 4.582 4.640 -0.002 0.000 0.204 403 D C 1.727 178.064 176.300 0.063 0.000 0.982 403 D CA 1.190 55.196 54.000 0.010 0.000 0.857 403 D CB 0.204 41.025 40.800 0.035 0.000 0.934 403 D HN 0.432 nan 8.370 nan 0.000 0.475 404 K N -0.048 120.418 120.400 0.110 0.000 2.699 404 K HA 0.434 4.753 4.320 -0.002 0.000 0.210 404 K C -0.292 176.440 176.600 0.221 0.000 1.076 404 K CA -0.384 56.076 56.287 0.288 0.000 1.109 404 K CB 1.391 34.062 32.500 0.285 0.000 0.862 404 K HN -0.017 nan 8.250 nan 0.000 0.470 405 A N 0.479 123.329 122.820 0.050 0.000 2.425 405 A HA 0.035 4.353 4.320 -0.002 0.000 0.242 405 A C 0.614 178.253 177.584 0.092 0.000 1.077 405 A CA -0.362 51.612 52.037 -0.106 0.000 0.781 405 A CB 0.089 18.968 19.000 -0.203 0.000 1.020 405 A HN 0.385 nan 8.150 nan 0.000 0.494 406 W N 0.883 122.205 121.300 0.037 0.000 2.335 406 W HA -0.157 4.501 4.660 -0.002 0.000 0.311 406 W C 1.765 178.202 176.519 -0.137 0.000 1.213 406 W CA 0.804 58.090 57.345 -0.098 0.000 1.274 406 W CB -1.416 27.901 29.460 -0.238 0.000 1.148 406 W HN 0.635 nan 8.180 nan 0.000 0.498 407 L N 0.166 121.491 121.223 0.169 0.000 2.187 407 L HA -0.204 4.135 4.340 -0.002 0.000 0.213 407 L C 2.500 179.399 176.870 0.048 0.000 1.100 407 L CA 1.406 56.325 54.840 0.132 0.000 0.765 407 L CB -0.698 41.402 42.059 0.068 0.000 0.904 407 L HN -0.010 nan 8.230 nan 0.000 0.437 408 R N -1.696 118.804 120.500 0.001 0.000 2.236 408 R HA -0.083 4.256 4.340 -0.002 0.000 0.208 408 R C 1.496 177.680 176.300 -0.193 0.000 1.036 408 R CA 0.792 56.825 56.100 -0.112 0.000 1.001 408 R CB 0.022 30.206 30.300 -0.192 0.000 0.896 408 R HN 0.316 nan 8.270 nan 0.000 0.464 409 Y N 0.028 120.343 120.300 0.025 0.000 2.458 409 Y HA 0.108 4.657 4.550 -0.002 0.000 0.254 409 Y C 0.596 176.508 175.900 0.021 0.000 1.120 409 Y CA -0.478 57.645 58.100 0.039 0.000 1.282 409 Y CB 0.701 39.206 38.460 0.075 0.000 1.109 409 Y HN -0.281 nan 8.280 nan 0.000 0.526 410 V N 1.700 121.672 119.914 0.097 0.000 2.584 410 V HA 0.125 4.244 4.120 -0.002 0.000 0.303 410 V C 0.726 176.895 176.094 0.125 0.000 1.035 410 V CA -0.432 61.922 62.300 0.090 0.000 1.172 410 V CB -0.627 31.287 31.823 0.152 0.000 0.896 410 V HN 0.245 nan 8.190 nan 0.000 0.486 411 A N 4.456 127.374 122.820 0.164 0.000 2.240 411 A HA 0.481 4.800 4.320 -0.002 0.000 0.292 411 A C 1.250 178.889 177.584 0.092 0.000 1.121 411 A CA -0.485 51.634 52.037 0.137 0.000 0.851 411 A CB 0.244 19.360 19.000 0.194 0.000 1.167 411 A HN 0.811 nan 8.150 nan 0.000 0.503 412 E N 0.807 121.041 120.200 0.057 0.000 2.153 412 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 412 E C 0.887 177.505 176.600 0.030 0.000 0.988 412 E CA 1.435 57.855 56.400 0.034 0.000 0.811 412 E CB -0.358 29.351 29.700 0.015 0.000 0.746 412 E HN 0.805 nan 8.360 nan 0.000 0.466 413 D N 0.254 120.681 120.400 0.045 0.000 2.371 413 D HA -0.024 4.615 4.640 -0.002 0.000 0.234 413 D C 1.124 177.426 176.300 0.004 0.000 1.049 413 D CA 0.796 54.809 54.000 0.021 0.000 0.907 413 D CB -0.527 40.298 40.800 0.042 0.000 0.891 413 D HN 0.184 nan 8.370 nan 0.000 0.531 414 G N 0.170 108.992 108.800 0.037 0.000 2.198 414 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.260 414 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.260 414 G C -0.046 174.887 174.900 0.056 0.000 1.025 414 G CA 0.486 45.610 45.100 0.040 0.000 0.769 414 G HN 0.541 nan 8.290 nan 0.000 0.507 415 K N -0.970 119.472 120.400 0.069 0.000 2.443 415 K HA 0.735 5.054 4.320 -0.002 0.000 0.251 415 K C -0.307 176.302 176.600 0.014 0.000 0.972 415 K CA -1.114 55.185 56.287 0.020 0.000 0.833 415 K CB 2.129 34.562 32.500 -0.111 0.000 1.317 415 K HN 0.094 nan 8.250 nan 0.000 0.441 416 I N 2.492 123.038 120.570 -0.040 0.000 2.339 416 I HA 0.174 4.343 4.170 -0.002 0.000 0.290 416 I C -0.178 175.898 176.117 -0.068 0.000 0.994 416 I CA -0.631 60.661 61.300 -0.014 0.000 1.191 416 I CB 0.872 38.825 38.000 -0.078 0.000 1.343 416 I HN 0.429 nan 8.210 nan 0.000 0.458 417 H N 5.949 125.094 119.070 0.126 0.000 2.726 417 H HA 0.203 4.757 4.556 -0.002 0.000 0.244 417 H C 0.593 175.972 175.328 0.084 0.000 1.669 417 H CA -0.307 55.812 56.048 0.118 0.000 1.293 417 H CB 0.607 30.434 29.762 0.110 0.000 1.640 417 H HN 0.765 nan 8.280 nan 0.000 0.553 418 G N 1.364 110.237 108.800 0.122 0.000 2.441 418 G HA2 0.058 4.017 3.960 -0.002 0.000 0.243 418 G HA3 0.058 4.017 3.960 -0.002 0.000 0.243 418 G C 0.304 175.276 174.900 0.120 0.000 1.281 418 G CA -0.304 44.846 45.100 0.082 0.000 0.854 418 G HN 0.427 nan 8.290 nan 0.000 0.560 419 S N -0.392 115.382 115.700 0.123 0.000 2.610 419 S HA 0.574 5.043 4.470 -0.002 0.000 0.273 419 S C -0.253 174.392 174.600 0.075 0.000 1.274 419 S CA -0.529 57.756 58.200 0.143 0.000 1.023 419 S CB 0.984 64.346 63.200 0.270 0.000 0.962 419 S HN 0.580 nan 8.310 nan 0.000 0.523 420 V N 4.847 124.789 119.914 0.047 0.000 2.610 420 V HA 0.348 4.467 4.120 -0.002 0.000 0.298 420 V C -0.624 175.447 176.094 -0.039 0.000 1.067 420 V CA -1.088 61.181 62.300 -0.051 0.000 0.894 420 V CB 1.795 33.610 31.823 -0.013 0.000 1.015 420 V HN 0.890 nan 8.190 nan 0.000 0.432 421 N N 6.598 125.241 118.700 -0.094 0.000 2.437 421 N HA 0.351 5.089 4.740 -0.002 0.000 0.243 421 N C -1.712 173.768 175.510 -0.050 0.000 1.041 421 N CA -2.134 50.887 53.050 -0.049 0.000 0.940 421 N CB 2.085 40.543 38.487 -0.048 0.000 1.133 421 N HN 0.229 nan 8.380 nan 0.000 0.506 422 P HA -0.090 nan 4.420 nan 0.000 0.217 422 P C -0.102 177.275 177.300 0.128 0.000 1.148 422 P CA 1.297 64.481 63.100 0.140 0.000 0.828 422 P CB 0.296 32.087 31.700 0.152 0.000 0.783 423 N N -1.788 116.940 118.700 0.047 0.000 2.599 423 N HA 0.225 4.964 4.740 -0.002 0.000 0.309 423 N C 1.107 176.616 175.510 -0.002 0.000 1.743 423 N CA -0.127 52.948 53.050 0.042 0.000 0.918 423 N CB -0.411 38.091 38.487 0.024 0.000 1.339 423 N HN -0.144 nan 8.380 nan 0.000 0.493 424 G N -0.847 107.945 108.800 -0.013 0.000 2.430 424 G HA2 0.197 4.155 3.960 -0.002 0.000 0.216 424 G HA3 0.197 4.155 3.960 -0.002 0.000 0.216 424 G C 0.546 175.448 174.900 0.002 0.000 1.146 424 G CA 0.423 45.511 45.100 -0.020 0.000 0.793 424 G HN 0.466 nan 8.290 nan 0.000 0.537 425 A N 0.028 122.856 122.820 0.014 0.000 2.295 425 A HA 0.558 4.877 4.320 -0.002 0.000 0.318 425 A C 1.681 179.285 177.584 0.033 0.000 1.134 425 A CA 0.122 52.171 52.037 0.021 0.000 0.827 425 A CB 1.352 20.362 19.000 0.017 0.000 1.136 425 A HN 0.689 nan 8.150 nan 0.000 0.493 426 V N -0.068 119.866 119.914 0.034 0.000 2.380 426 V HA -0.239 3.880 4.120 -0.002 0.000 0.251 426 V C 2.039 178.169 176.094 0.059 0.000 1.063 426 V CA 2.741 65.072 62.300 0.051 0.000 1.055 426 V CB -2.199 29.665 31.823 0.069 0.000 0.657 426 V HN 1.082 nan 8.190 nan 0.000 0.455 427 T N -2.560 112.020 114.554 0.043 0.000 3.072 427 T HA 0.336 4.685 4.350 -0.002 0.000 0.266 427 T C 1.687 176.434 174.700 0.077 0.000 1.127 427 T CA 1.213 63.340 62.100 0.046 0.000 1.107 427 T CB 0.101 68.978 68.868 0.016 0.000 0.910 427 T HN 1.656 nan 8.240 nan 0.000 0.513 428 G N 0.998 109.848 108.800 0.085 0.000 2.179 428 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.220 428 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.220 428 G C 0.230 175.221 174.900 0.153 0.000 0.990 428 G CA -0.252 44.920 45.100 0.121 0.000 0.646 428 G HN 0.643 nan 8.290 nan 0.000 0.517 429 R N 0.655 121.225 120.500 0.116 0.000 2.774 429 R HA 0.586 4.925 4.340 -0.002 0.000 0.269 429 R C 0.931 177.276 176.300 0.075 0.000 1.068 429 R CA 0.467 56.642 56.100 0.126 0.000 1.180 429 R CB 0.505 30.845 30.300 0.067 0.000 1.077 429 R HN 0.506 nan 8.270 nan 0.000 0.513 430 A N 0.677 123.487 122.820 -0.017 0.000 2.264 430 A HA 0.445 4.763 4.320 -0.002 0.000 0.304 430 A C -0.179 177.279 177.584 -0.211 0.000 1.100 430 A CA -0.435 51.499 52.037 -0.173 0.000 0.839 430 A CB 0.931 19.671 19.000 -0.433 0.000 1.121 430 A HN 0.741 nan 8.150 nan 0.000 0.496 431 T N -1.209 113.150 114.554 -0.325 0.000 2.887 431 T HA 0.711 5.060 4.350 -0.002 0.000 0.288 431 T C -0.900 173.502 174.700 -0.497 0.000 1.021 431 T CA -0.603 61.367 62.100 -0.217 0.000 1.000 431 T CB 1.105 69.921 68.868 -0.087 0.000 1.034 431 T HN 0.654 nan 8.240 nan 0.000 0.467 432 H N 0.060 119.067 119.070 -0.105 0.000 2.600 432 H HA 0.866 5.420 4.556 -0.002 0.000 0.357 432 H C -0.159 175.063 175.328 -0.176 0.000 1.106 432 H CA -0.472 55.505 56.048 -0.118 0.000 1.193 432 H CB 1.846 31.534 29.762 -0.124 0.000 1.594 432 H HN 1.149 nan 8.280 nan 0.000 0.526 433 A N 1.034 123.777 122.820 -0.127 0.000 2.586 433 A HA 0.561 4.880 4.320 -0.002 0.000 0.290 433 A C -1.464 175.918 177.584 -0.337 0.000 1.086 433 A CA -0.961 50.828 52.037 -0.413 0.000 0.665 433 A CB 0.441 18.911 19.000 -0.883 0.000 1.279 433 A HN 0.613 nan 8.150 nan 0.000 0.423 434 F N -1.982 117.894 119.950 -0.123 0.000 2.983 434 F HA -0.132 4.394 4.527 -0.002 0.000 0.288 434 F C -2.151 173.082 175.800 -0.945 0.000 0.980 434 F CA 0.778 58.550 58.000 -0.379 0.000 0.965 434 F CB -2.225 36.689 39.000 -0.144 0.000 0.967 434 F HN 0.433 nan 8.300 nan 0.000 0.800 435 P HA 0.187 nan 4.420 nan 0.000 0.284 435 P C -0.171 177.083 177.300 -0.078 0.000 1.287 435 P CA -0.540 62.449 63.100 -0.185 0.000 0.824 435 P CB 1.060 32.802 31.700 0.070 0.000 1.180 436 N N 1.118 119.799 118.700 -0.032 0.000 2.549 436 N HA 0.058 4.797 4.740 -0.002 0.000 0.267 436 N C 0.901 176.413 175.510 0.003 0.000 1.182 436 N CA 0.047 53.088 53.050 -0.015 0.000 1.019 436 N CB -0.892 37.576 38.487 -0.031 0.000 1.380 436 N HN 0.315 nan 8.380 nan 0.000 0.505 437 L N 1.309 122.530 121.223 -0.004 0.000 2.700 437 L HA -0.008 4.330 4.340 -0.002 0.000 0.240 437 L C 1.499 178.318 176.870 -0.085 0.000 1.162 437 L CA 0.322 55.131 54.840 -0.052 0.000 0.874 437 L CB -0.262 41.828 42.059 0.051 0.000 1.001 437 L HN 0.461 nan 8.230 nan 0.000 0.447 438 A N 0.013 122.715 122.820 -0.197 0.000 2.387 438 A HA 0.061 4.380 4.320 -0.002 0.000 0.234 438 A C 1.234 178.695 177.584 -0.204 0.000 1.253 438 A CA -0.138 51.697 52.037 -0.335 0.000 0.894 438 A CB -0.025 18.514 19.000 -0.767 0.000 0.963 438 A HN 0.574 nan 8.150 nan 0.000 0.508 439 Q N 0.088 119.801 119.800 -0.145 0.000 2.088 439 Q HA 0.344 4.682 4.340 -0.002 0.000 0.270 439 Q C -0.776 175.177 176.000 -0.077 0.000 0.854 439 Q CA -0.541 55.204 55.803 -0.097 0.000 1.104 439 Q CB 0.144 28.859 28.738 -0.037 0.000 1.251 439 Q HN 0.241 nan 8.270 nan 0.000 0.436 440 I N 2.567 123.012 120.570 -0.208 0.000 2.496 440 I HA 0.272 4.441 4.170 -0.002 0.000 0.285 440 I C -1.990 174.014 176.117 -0.189 0.000 1.080 440 I CA -2.404 58.794 61.300 -0.171 0.000 1.404 440 I CB -0.162 37.448 38.000 -0.650 0.000 1.403 440 I HN 0.089 nan 8.210 nan 0.000 0.539 441 P HA -0.003 nan 4.420 nan 0.000 0.264 441 P C 0.394 177.602 177.300 -0.153 0.000 1.179 441 P CA 0.176 63.248 63.100 -0.047 0.000 0.763 441 P CB 0.426 32.158 31.700 0.055 0.000 0.806 442 G N 1.177 109.887 108.800 -0.149 0.000 2.572 442 G HA2 0.258 4.217 3.960 -0.002 0.000 0.261 442 G HA3 0.258 4.217 3.960 -0.002 0.000 0.261 442 G C 1.225 176.056 174.900 -0.115 0.000 1.197 442 G CA -0.450 44.536 45.100 -0.190 0.000 0.870 442 G HN 0.446 nan 8.290 nan 0.000 0.548 443 V N -0.807 119.039 119.914 -0.113 0.000 3.026 443 V HA -0.061 4.058 4.120 -0.002 0.000 0.265 443 V C 2.063 178.146 176.094 -0.018 0.000 1.121 443 V CA 1.450 63.723 62.300 -0.044 0.000 1.142 443 V CB -0.676 31.142 31.823 -0.009 0.000 0.730 443 V HN 0.656 nan 8.190 nan 0.000 0.503 444 R N 1.401 121.890 120.500 -0.018 0.000 2.317 444 R HA 0.224 4.563 4.340 -0.002 0.000 0.208 444 R C 0.798 177.092 176.300 -0.010 0.000 0.914 444 R CA 0.605 56.701 56.100 -0.007 0.000 1.060 444 R CB 0.172 30.474 30.300 0.003 0.000 1.015 444 R HN 0.761 nan 8.270 nan 0.000 0.498 445 S N 0.405 116.098 115.700 -0.011 0.000 2.621 445 S HA 0.473 4.942 4.470 -0.002 0.000 0.302 445 S C -2.713 171.891 174.600 0.006 0.000 1.093 445 S CA -2.060 56.141 58.200 0.002 0.000 1.017 445 S CB 1.964 65.169 63.200 0.009 0.000 1.077 445 S HN -0.223 nan 8.310 nan 0.000 0.517 446 P HA 0.020 nan 4.420 nan 0.000 0.259 446 P C -0.566 176.802 177.300 0.112 0.000 1.163 446 P CA 0.784 63.872 63.100 -0.021 0.000 0.760 446 P CB -0.415 31.331 31.700 0.077 0.000 0.762 447 Y N 0.724 121.040 120.300 0.026 0.000 4.899 447 Y HA -0.282 4.267 4.550 -0.002 0.000 0.241 447 Y C 1.976 177.908 175.900 0.054 0.000 0.976 447 Y CA 1.285 59.411 58.100 0.043 0.000 1.952 447 Y CB -2.414 36.075 38.460 0.048 0.000 1.496 447 Y HN 0.539 nan 8.280 nan 0.000 0.545 448 G N -0.142 108.728 108.800 0.116 0.000 2.422 448 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.218 448 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.218 448 G C 1.319 176.249 174.900 0.049 0.000 1.146 448 G CA 1.058 46.200 45.100 0.071 0.000 0.769 448 G HN 0.597 nan 8.290 nan 0.000 0.547 449 E N 0.227 120.451 120.200 0.039 0.000 2.051 449 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 449 E C 2.540 179.189 176.600 0.082 0.000 0.991 449 E CA 1.200 57.626 56.400 0.042 0.000 0.799 449 E CB -0.137 29.577 29.700 0.025 0.000 0.748 449 E HN 0.572 nan 8.360 nan 0.000 0.449 450 Q N -0.272 119.595 119.800 0.111 0.000 2.124 450 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 450 Q C 2.526 178.623 176.000 0.162 0.000 0.977 450 Q CA 1.426 57.311 55.803 0.136 0.000 0.850 450 Q CB -0.169 28.675 28.738 0.176 0.000 0.901 450 Q HN 0.423 nan 8.270 nan 0.000 0.429 451 C N 0.627 120.053 119.300 0.210 0.000 2.436 451 C HA -0.092 4.367 4.460 -0.002 0.000 0.277 451 C C 2.629 177.748 174.990 0.215 0.000 1.241 451 C CA 0.447 59.637 59.018 0.286 0.000 1.721 451 C CB -0.791 27.164 27.740 0.358 0.000 2.043 451 C HN 0.456 nan 8.230 nan 0.000 0.472 452 R N 1.093 121.653 120.500 0.101 0.000 2.081 452 R HA -0.082 4.256 4.340 -0.002 0.000 0.235 452 R C 2.291 178.731 176.300 0.233 0.000 1.131 452 R CA 1.611 57.753 56.100 0.070 0.000 0.960 452 R CB -1.112 29.136 30.300 -0.087 0.000 0.856 452 R HN 0.570 nan 8.270 nan 0.000 0.436 453 A N 1.085 124.014 122.820 0.181 0.000 2.070 453 A HA -0.029 4.290 4.320 -0.002 0.000 0.220 453 A C 2.250 179.974 177.584 0.233 0.000 1.159 453 A CA 1.504 53.663 52.037 0.204 0.000 0.656 453 A CB -0.339 18.751 19.000 0.151 0.000 0.800 453 A HN 0.346 nan 8.150 nan 0.000 0.453 454 A N -1.273 121.600 122.820 0.088 0.000 2.119 454 A HA 0.265 4.584 4.320 -0.002 0.000 0.217 454 A C 0.320 177.719 177.584 -0.308 0.000 1.153 454 A CA 0.301 52.182 52.037 -0.260 0.000 0.692 454 A CB -0.354 18.366 19.000 -0.467 0.000 0.799 454 A HN 0.360 nan 8.150 nan 0.000 0.458 455 F N -0.043 119.897 119.950 -0.016 0.000 2.334 455 F HA 0.590 5.116 4.527 -0.002 0.000 0.367 455 F C 0.723 176.593 175.800 0.118 0.000 1.115 455 F CA -0.093 57.801 58.000 -0.177 0.000 1.116 455 F CB 1.466 40.077 39.000 -0.650 0.000 1.230 455 F HN 0.143 nan 8.300 nan 0.000 0.484 456 G N 0.703 109.792 108.800 0.481 0.000 2.616 456 G HA2 0.473 4.432 3.960 -0.002 0.000 0.294 456 G HA3 0.473 4.432 3.960 -0.002 0.000 0.294 456 G C 0.015 175.113 174.900 0.330 0.000 1.489 456 G CA -0.260 45.101 45.100 0.434 0.000 0.836 456 G HN 0.662 nan 8.290 nan 0.000 0.527 457 A N 0.299 123.304 122.820 0.308 0.000 2.019 457 A HA 0.001 4.320 4.320 -0.002 0.000 0.219 457 A C 1.968 179.683 177.584 0.218 0.000 1.164 457 A CA 2.153 54.383 52.037 0.322 0.000 0.644 457 A CB -0.508 18.734 19.000 0.403 0.000 0.805 457 A HN 0.990 nan 8.150 nan 0.000 0.449 458 E N -0.788 119.433 120.200 0.034 0.000 2.267 458 E HA -0.236 4.113 4.350 -0.002 0.000 0.197 458 E C 1.066 177.570 176.600 -0.159 0.000 0.998 458 E CA 1.344 57.698 56.400 -0.078 0.000 0.830 458 E CB -0.536 29.044 29.700 -0.201 0.000 0.751 458 E HN 0.727 nan 8.360 nan 0.000 0.491 459 H N -0.485 118.640 119.070 0.091 0.000 2.547 459 H HA 0.102 4.657 4.556 -0.002 0.000 0.266 459 H C -0.284 175.025 175.328 -0.031 0.000 0.988 459 H CA 0.560 56.613 56.048 0.008 0.000 1.147 459 H CB -0.352 29.391 29.762 -0.031 0.000 1.365 459 H HN 0.340 nan 8.280 nan 0.000 0.589 460 H N 0.461 119.485 119.070 -0.076 0.000 2.481 460 H HA 0.392 4.947 4.556 -0.002 0.000 0.333 460 H C -0.811 174.427 175.328 -0.151 0.000 1.066 460 H CA -0.563 55.312 56.048 -0.288 0.000 1.209 460 H CB 0.410 29.771 29.762 -0.669 0.000 1.445 460 H HN -0.025 nan 8.280 nan 0.000 0.488 461 L N 4.266 125.069 121.223 -0.701 0.000 2.289 461 L HA 0.223 4.562 4.340 -0.002 0.000 0.285 461 L C 0.183 176.715 176.870 -0.564 0.000 1.049 461 L CA -0.997 53.603 54.840 -0.400 0.000 0.804 461 L CB 1.200 43.133 42.059 -0.210 0.000 1.195 461 L HN 0.739 nan 8.230 nan 0.000 0.428 462 D N 1.986 122.353 120.400 -0.055 0.000 2.525 462 D HA 0.002 4.641 4.640 -0.002 0.000 0.235 462 D C 1.272 177.605 176.300 0.056 0.000 1.137 462 D CA 0.653 54.776 54.000 0.206 0.000 0.868 462 D CB 1.546 42.584 40.800 0.395 0.000 1.180 462 D HN 0.650 nan 8.370 nan 0.000 0.465 463 G N 3.107 111.980 108.800 0.122 0.000 2.559 463 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.216 463 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.216 463 G C 1.103 176.046 174.900 0.073 0.000 1.126 463 G CA 0.375 45.518 45.100 0.071 0.000 0.778 463 G HN 0.502 nan 8.290 nan 0.000 0.543 464 I N 0.652 121.282 120.570 0.100 0.000 3.393 464 I HA 0.028 4.196 4.170 -0.002 0.000 0.250 464 I C 2.852 179.003 176.117 0.056 0.000 1.122 464 I CA 1.728 63.072 61.300 0.073 0.000 1.484 464 I CB -1.096 36.952 38.000 0.081 0.000 1.468 464 I HN 0.208 nan 8.210 nan 0.000 0.461 465 T N -1.121 113.474 114.554 0.069 0.000 3.023 465 T HA 0.127 4.475 4.350 -0.002 0.000 0.266 465 T C 1.678 176.401 174.700 0.039 0.000 1.093 465 T CA 0.988 63.118 62.100 0.050 0.000 1.129 465 T CB -0.162 68.737 68.868 0.052 0.000 0.899 465 T HN 0.538 nan 8.240 nan 0.000 0.491 466 G N 1.298 110.121 108.800 0.039 0.000 2.184 466 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.264 466 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.264 466 G C 0.078 174.991 174.900 0.022 0.000 0.975 466 G CA 0.169 45.276 45.100 0.011 0.000 0.642 466 G HN 0.596 nan 8.290 nan 0.000 0.536 467 K N 1.421 121.855 120.400 0.057 0.000 2.185 467 K HA 0.453 4.771 4.320 -0.002 0.000 0.271 467 K C -2.091 174.585 176.600 0.126 0.000 1.013 467 K CA -2.362 53.966 56.287 0.068 0.000 0.943 467 K CB 1.016 33.551 32.500 0.058 0.000 0.998 467 K HN 0.207 nan 8.250 nan 0.000 0.468 468 P HA 0.040 nan 4.420 nan 0.000 0.271 468 P C -0.408 177.071 177.300 0.297 0.000 1.216 468 P CA -0.266 62.932 63.100 0.163 0.000 0.776 468 P CB 0.480 32.229 31.700 0.081 0.000 0.881 469 W N 1.926 123.293 121.300 0.112 0.000 2.030 469 W HA 0.296 4.954 4.660 -0.002 0.000 0.360 469 W C 0.162 176.746 176.519 0.109 0.000 1.370 469 W CA 0.135 57.581 57.345 0.168 0.000 1.433 469 W CB 0.120 29.777 29.460 0.329 0.000 1.204 469 W HN 0.074 nan 8.180 nan 0.000 0.649 470 V N 0.259 120.343 119.914 0.284 0.000 3.103 470 V HA 0.404 4.523 4.120 -0.002 0.000 0.318 470 V C -0.604 175.603 176.094 0.189 0.000 1.114 470 V CA -1.148 61.250 62.300 0.164 0.000 1.020 470 V CB 1.719 33.576 31.823 0.056 0.000 1.085 470 V HN 0.425 nan 8.190 nan 0.000 0.446 471 Q N 0.842 120.721 119.800 0.131 0.000 2.345 471 Q HA 0.786 5.125 4.340 -0.002 0.000 0.268 471 Q C -1.034 174.998 176.000 0.054 0.000 1.054 471 Q CA -0.665 55.202 55.803 0.107 0.000 0.835 471 Q CB 2.067 30.881 28.738 0.127 0.000 1.339 471 Q HN 0.959 nan 8.270 nan 0.000 0.447 472 A N 1.878 124.702 122.820 0.008 0.000 2.319 472 A HA 0.746 5.065 4.320 -0.002 0.000 0.310 472 A C -0.470 177.093 177.584 -0.035 0.000 1.152 472 A CA -0.274 51.753 52.037 -0.018 0.000 0.783 472 A CB 1.254 20.221 19.000 -0.056 0.000 1.184 472 A HN 0.708 nan 8.150 nan 0.000 0.474 473 G N 1.776 110.584 108.800 0.014 0.000 2.384 473 G HA2 0.588 4.546 3.960 -0.002 0.000 0.316 473 G HA3 0.588 4.546 3.960 -0.002 0.000 0.316 473 G C -0.720 174.201 174.900 0.034 0.000 1.160 473 G CA -0.337 44.785 45.100 0.036 0.000 0.936 473 G HN 0.659 nan 8.290 nan 0.000 0.455 474 I N 2.394 122.995 120.570 0.051 0.000 2.498 474 I HA 0.421 4.589 4.170 -0.002 0.000 0.290 474 I C -1.278 174.998 176.117 0.265 0.000 1.032 474 I CA -0.988 60.394 61.300 0.137 0.000 1.073 474 I CB 2.610 40.706 38.000 0.160 0.000 1.251 474 I HN 0.508 nan 8.210 nan 0.000 0.426 475 D N 4.589 125.120 120.400 0.218 0.000 2.547 475 D HA 0.646 5.285 4.640 -0.002 0.000 0.231 475 D C -0.752 175.565 176.300 0.030 0.000 1.099 475 D CA -0.809 53.315 54.000 0.207 0.000 0.901 475 D CB 1.861 42.734 40.800 0.122 0.000 1.478 475 D HN 0.543 nan 8.370 nan 0.000 0.471 476 A N 0.642 123.414 122.820 -0.080 0.000 2.366 476 A HA 0.507 4.826 4.320 -0.002 0.000 0.272 476 A C 0.108 177.646 177.584 -0.075 0.000 1.135 476 A CA -0.554 51.333 52.037 -0.249 0.000 0.804 476 A CB 0.060 18.877 19.000 -0.306 0.000 1.064 476 A HN 0.426 nan 8.150 nan 0.000 0.499 477 S N 1.610 117.264 115.700 -0.076 0.000 2.481 477 S HA 0.421 4.889 4.470 -0.002 0.000 0.276 477 S C 1.208 175.828 174.600 0.033 0.000 1.247 477 S CA 0.448 58.645 58.200 -0.005 0.000 1.053 477 S CB 0.607 63.802 63.200 -0.009 0.000 0.925 477 S HN 1.982 nan 8.310 nan 0.000 0.491 478 G N 2.647 111.496 108.800 0.083 0.000 2.424 478 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.294 478 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.294 478 G C 0.654 175.641 174.900 0.144 0.000 0.939 478 G CA 0.320 45.502 45.100 0.137 0.000 1.143 478 G HN 0.701 nan 8.290 nan 0.000 0.507 479 L N -0.342 120.955 121.223 0.123 0.000 2.079 479 L HA -0.048 4.290 4.340 -0.002 0.000 0.210 479 L C 2.529 179.530 176.870 0.218 0.000 1.081 479 L CA 2.718 57.636 54.840 0.131 0.000 0.752 479 L CB -0.139 41.978 42.059 0.097 0.000 0.896 479 L HN 0.418 nan 8.230 nan 0.000 0.433 480 E N -0.313 120.042 120.200 0.259 0.000 2.028 480 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 480 E C 2.307 179.126 176.600 0.365 0.000 0.988 480 E CA 1.490 58.092 56.400 0.337 0.000 0.799 480 E CB -0.522 29.418 29.700 0.400 0.000 0.755 480 E HN 0.509 nan 8.360 nan 0.000 0.447 481 L N 0.316 121.750 121.223 0.353 0.000 2.275 481 L HA -0.111 4.228 4.340 -0.002 0.000 0.215 481 L C 2.583 179.643 176.870 0.316 0.000 1.119 481 L CA 0.743 55.780 54.840 0.329 0.000 0.790 481 L CB -0.199 42.008 42.059 0.248 0.000 0.919 481 L HN 0.025 nan 8.230 nan 0.000 0.443 482 R N -1.139 119.527 120.500 0.277 0.000 2.073 482 R HA -0.086 4.253 4.340 -0.002 0.000 0.229 482 R C 2.422 178.946 176.300 0.372 0.000 1.120 482 R CA 1.385 57.651 56.100 0.277 0.000 0.967 482 R CB -0.397 30.036 30.300 0.222 0.000 0.862 482 R HN 0.348 nan 8.270 nan 0.000 0.436 483 C N 0.410 119.964 119.300 0.424 0.000 2.422 483 C HA -0.046 4.413 4.460 -0.002 0.000 0.279 483 C C 2.440 177.705 174.990 0.459 0.000 1.305 483 C CA 0.210 59.532 59.018 0.507 0.000 1.757 483 C CB -0.808 27.263 27.740 0.550 0.000 1.962 483 C HN 0.464 nan 8.230 nan 0.000 0.499 484 L N 1.876 123.360 121.223 0.435 0.000 2.093 484 L HA 0.025 4.364 4.340 -0.002 0.000 0.208 484 L C 2.479 179.537 176.870 0.313 0.000 1.085 484 L CA 2.236 57.314 54.840 0.396 0.000 0.755 484 L CB -0.714 41.539 42.059 0.322 0.000 0.904 484 L HN 0.221 nan 8.230 nan 0.000 0.435 485 A N -1.313 121.708 122.820 0.335 0.000 1.969 485 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 485 A C 2.212 179.863 177.584 0.112 0.000 1.169 485 A CA 1.505 53.733 52.037 0.319 0.000 0.635 485 A CB -0.994 18.207 19.000 0.334 0.000 0.810 485 A HN 0.762 nan 8.150 nan 0.000 0.445 486 H N -1.602 117.387 119.070 -0.136 0.000 2.363 486 H HA -0.040 4.516 4.556 -0.001 0.000 0.301 486 H C 1.381 176.439 175.328 -0.449 0.000 1.074 486 H CA 1.880 57.622 56.048 -0.510 0.000 1.354 486 H CB -0.296 28.720 29.762 -1.243 0.000 1.397 486 H HN 0.408 nan 8.280 nan 0.000 0.516 487 F N 0.599 120.429 119.950 -0.200 0.000 2.367 487 F HA -0.039 4.487 4.527 -0.003 0.000 0.298 487 F C 2.284 178.054 175.800 -0.050 0.000 1.094 487 F CA 1.025 58.911 58.000 -0.190 0.000 1.409 487 F CB -0.233 38.774 39.000 0.011 0.000 1.064 487 F HN 0.334 nan 8.300 nan 0.000 0.528 488 M N -1.552 118.156 119.600 0.180 0.000 2.495 488 M HA 0.409 4.888 4.480 -0.002 0.000 0.237 488 M C 1.770 178.148 176.300 0.130 0.000 1.131 488 M CA 0.759 56.210 55.300 0.252 0.000 1.032 488 M CB -0.612 32.072 32.600 0.139 0.000 1.513 488 M HN -0.018 nan 8.290 nan 0.000 0.488 489 A N 2.684 125.483 122.820 -0.036 0.000 2.067 489 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 489 A C 2.331 179.828 177.584 -0.146 0.000 1.158 489 A CA 1.507 53.493 52.037 -0.086 0.000 0.661 489 A CB -0.685 18.216 19.000 -0.165 0.000 0.801 489 A HN 0.780 nan 8.150 nan 0.000 0.452 490 R N -2.275 118.058 120.500 -0.278 0.000 2.313 490 R HA 0.160 4.499 4.340 -0.002 0.000 0.199 490 R C 0.441 176.432 176.300 -0.517 0.000 0.958 490 R CA 0.981 56.824 56.100 -0.428 0.000 1.047 490 R CB -0.321 29.627 30.300 -0.587 0.000 0.955 490 R HN 0.379 nan 8.270 nan 0.000 0.481 491 F N 0.512 120.436 119.950 -0.043 0.000 2.724 491 F HA 0.216 4.742 4.527 -0.003 0.000 0.306 491 F C 0.482 176.265 175.800 -0.028 0.000 1.100 491 F CA -0.350 57.631 58.000 -0.032 0.000 1.255 491 F CB 0.805 39.786 39.000 -0.031 0.000 1.072 491 F HN 0.185 nan 8.300 nan 0.000 0.589 492 D N -1.475 118.993 120.400 0.113 0.000 2.563 492 D HA 0.021 4.660 4.640 -0.002 0.000 0.256 492 D C -0.184 176.137 176.300 0.034 0.000 1.400 492 D CA -0.296 53.748 54.000 0.074 0.000 0.800 492 D CB -1.409 39.444 40.800 0.088 0.000 1.145 492 D HN 0.210 nan 8.370 nan 0.000 0.501 493 N N 1.178 119.877 118.700 -0.003 0.000 2.637 493 N HA -0.222 4.516 4.740 -0.002 0.000 0.287 493 N C 0.915 176.425 175.510 -0.001 0.000 1.130 493 N CA 0.585 53.623 53.050 -0.020 0.000 0.764 493 N CB -1.138 37.339 38.487 -0.018 0.000 0.935 493 N HN 0.667 nan 8.380 nan 0.000 0.558 494 G N 1.248 110.049 108.800 0.001 0.000 2.550 494 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.277 494 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.277 494 G C 0.158 175.094 174.900 0.060 0.000 1.190 494 G CA 1.589 46.703 45.100 0.024 0.000 0.971 494 G HN 1.068 nan 8.290 nan 0.000 0.559 495 E N -3.814 116.417 120.200 0.052 0.000 3.957 495 E HA -0.370 3.979 4.350 -0.002 0.000 0.188 495 E C 1.614 178.270 176.600 0.093 0.000 1.164 495 E CA 2.012 58.452 56.400 0.065 0.000 2.370 495 E CB -1.586 28.161 29.700 0.078 0.000 1.771 495 E HN 1.191 nan 8.360 nan 0.000 0.420 496 Y N 0.842 121.152 120.300 0.017 0.000 2.181 496 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 496 Y C 2.189 178.107 175.900 0.031 0.000 1.146 496 Y CA 2.728 60.844 58.100 0.027 0.000 1.164 496 Y CB -0.532 37.954 38.460 0.044 0.000 0.982 496 Y HN 0.368 nan 8.280 nan 0.000 0.515 497 A N -1.493 121.396 122.820 0.116 0.000 1.933 497 A HA -0.248 4.070 4.320 -0.002 0.000 0.218 497 A C 2.133 179.710 177.584 -0.012 0.000 1.175 497 A CA 1.988 54.056 52.037 0.051 0.000 0.628 497 A CB -1.667 17.372 19.000 0.067 0.000 0.814 497 A HN 0.618 nan 8.150 nan 0.000 0.444 498 H N -1.206 117.860 119.070 -0.007 0.000 2.389 498 H HA -0.034 4.521 4.556 -0.002 0.000 0.299 498 H C 2.134 177.428 175.328 -0.057 0.000 1.081 498 H CA 1.631 57.667 56.048 -0.020 0.000 1.345 498 H CB -0.157 29.603 29.762 -0.004 0.000 1.393 498 H HN 0.597 nan 8.280 nan 0.000 0.520 499 E N -0.220 119.917 120.200 -0.105 0.000 2.274 499 E HA -0.071 4.277 4.350 -0.002 0.000 0.194 499 E C 2.359 178.842 176.600 -0.195 0.000 0.996 499 E CA 0.622 56.929 56.400 -0.154 0.000 0.840 499 E CB -0.171 29.404 29.700 -0.208 0.000 0.772 499 E HN 0.563 nan 8.360 nan 0.000 0.491 500 I N 0.842 121.282 120.570 -0.216 0.000 2.133 500 I HA -0.255 3.914 4.170 -0.002 0.000 0.238 500 I C 2.496 178.562 176.117 -0.086 0.000 1.074 500 I CA 0.912 62.110 61.300 -0.170 0.000 1.342 500 I CB -1.215 36.721 38.000 -0.106 0.000 1.053 500 I HN 0.125 nan 8.210 nan 0.000 0.404 501 L N 0.606 121.797 121.223 -0.053 0.000 2.187 501 L HA -0.240 4.099 4.340 -0.002 0.000 0.213 501 L C 2.371 179.223 176.870 -0.030 0.000 1.100 501 L CA 1.133 55.957 54.840 -0.027 0.000 0.765 501 L CB -0.942 41.110 42.059 -0.013 0.000 0.904 501 L HN 0.400 nan 8.230 nan 0.000 0.437 502 N N 0.201 118.875 118.700 -0.043 0.000 2.205 502 N HA -0.164 4.575 4.740 -0.002 0.000 0.186 502 N C 1.532 177.024 175.510 -0.030 0.000 1.015 502 N CA 1.752 54.781 53.050 -0.035 0.000 0.862 502 N CB 0.316 38.777 38.487 -0.043 0.000 0.986 502 N HN 0.508 nan 8.380 nan 0.000 0.429 503 G N -0.900 107.876 108.800 -0.040 0.000 2.428 503 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.199 503 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.199 503 G C -0.232 174.655 174.900 -0.022 0.000 1.005 503 G CA 0.085 45.171 45.100 -0.024 0.000 0.671 503 G HN 0.393 nan 8.290 nan 0.000 0.485 504 D N 0.679 121.058 120.400 -0.035 0.000 2.861 504 D HA 0.300 4.939 4.640 -0.002 0.000 0.357 504 D C 1.393 177.659 176.300 -0.056 0.000 1.250 504 D CA -0.553 53.435 54.000 -0.019 0.000 0.802 504 D CB 1.034 41.841 40.800 0.011 0.000 1.141 504 D HN 0.153 nan 8.370 nan 0.000 0.489 505 I N 1.212 121.694 120.570 -0.148 0.000 2.236 505 I HA -0.309 3.860 4.170 -0.002 0.000 0.249 505 I C 2.005 178.027 176.117 -0.157 0.000 1.102 505 I CA 1.888 63.052 61.300 -0.226 0.000 1.365 505 I CB -0.138 37.653 38.000 -0.349 0.000 1.051 505 I HN 0.297 nan 8.210 nan 0.000 0.420 506 H N -0.710 118.377 119.070 0.028 0.000 2.457 506 H HA -0.039 4.516 4.556 -0.002 0.000 0.294 506 H C 2.187 177.537 175.328 0.037 0.000 1.064 506 H CA 1.758 57.829 56.048 0.039 0.000 1.330 506 H CB -0.602 29.183 29.762 0.038 0.000 1.395 506 H HN 0.339 nan 8.280 nan 0.000 0.541 507 T N 0.581 115.205 114.554 0.118 0.000 2.857 507 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 507 T C 2.061 176.797 174.700 0.062 0.000 1.048 507 T CA 1.019 63.164 62.100 0.074 0.000 1.139 507 T CB 0.255 69.151 68.868 0.047 0.000 0.874 507 T HN 0.342 nan 8.240 nan 0.000 0.455 508 K N 1.087 121.517 120.400 0.049 0.000 2.057 508 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 508 K C 1.931 178.612 176.600 0.135 0.000 1.049 508 K CA 1.323 57.647 56.287 0.060 0.000 0.931 508 K CB -0.039 32.474 32.500 0.021 0.000 0.714 508 K HN 0.139 nan 8.250 nan 0.000 0.440 509 N N 0.968 119.786 118.700 0.197 0.000 2.216 509 N HA -0.168 4.570 4.740 -0.002 0.000 0.183 509 N C 1.713 177.327 175.510 0.173 0.000 1.017 509 N CA 0.889 54.140 53.050 0.335 0.000 0.861 509 N CB -0.188 38.515 38.487 0.360 0.000 0.986 509 N HN 0.379 nan 8.380 nan 0.000 0.428 510 Q N 0.801 120.655 119.800 0.089 0.000 2.002 510 Q HA -0.073 4.266 4.340 -0.002 0.000 0.204 510 Q C 2.041 178.036 176.000 -0.009 0.000 0.988 510 Q CA 1.247 57.052 55.803 0.004 0.000 0.843 510 Q CB -0.122 28.627 28.738 0.018 0.000 0.908 510 Q HN 0.313 nan 8.270 nan 0.000 0.420 511 I N 0.642 121.224 120.570 0.021 0.000 2.208 511 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 511 I C 2.419 178.541 176.117 0.008 0.000 1.097 511 I CA 1.122 62.427 61.300 0.008 0.000 1.363 511 I CB -0.411 37.598 38.000 0.015 0.000 1.051 511 I HN 0.293 nan 8.210 nan 0.000 0.413 512 A N 0.416 123.266 122.820 0.050 0.000 1.930 512 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 512 A C 2.357 179.973 177.584 0.054 0.000 1.175 512 A CA 1.635 53.697 52.037 0.042 0.000 0.627 512 A CB -0.580 18.443 19.000 0.039 0.000 0.815 512 A HN 0.428 nan 8.150 nan 0.000 0.443 513 A N -1.371 121.474 122.820 0.041 0.000 2.275 513 A HA 0.338 4.657 4.320 -0.002 0.000 0.212 513 A C 0.581 178.039 177.584 -0.211 0.000 1.201 513 A CA 0.661 52.585 52.037 -0.188 0.000 0.843 513 A CB -0.391 18.134 19.000 -0.792 0.000 0.873 513 A HN 0.533 nan 8.150 nan 0.000 0.492 514 E N -0.916 119.212 120.200 -0.121 0.000 2.252 514 E HA -0.180 4.169 4.350 -0.002 0.000 0.218 514 E C -0.864 175.665 176.600 -0.119 0.000 1.253 514 E CA 0.239 56.581 56.400 -0.096 0.000 0.705 514 E CB -1.559 28.097 29.700 -0.073 0.000 1.172 514 E HN 0.643 nan 8.360 nan 0.000 0.369 515 L N 0.392 121.531 121.223 -0.139 0.000 2.360 515 L HA 0.309 4.648 4.340 -0.002 0.000 0.271 515 L C -0.563 176.265 176.870 -0.070 0.000 1.057 515 L CA -1.736 53.027 54.840 -0.129 0.000 0.803 515 L CB 0.508 42.459 42.059 -0.179 0.000 1.207 515 L HN -0.006 nan 8.230 nan 0.000 0.445 516 P HA -0.056 nan 4.420 nan 0.000 0.217 516 P C 0.273 177.561 177.300 -0.020 0.000 1.151 516 P CA 1.012 64.094 63.100 -0.030 0.000 0.828 516 P CB 0.092 31.778 31.700 -0.023 0.000 0.788 517 T N -4.788 109.755 114.554 -0.020 0.000 2.906 517 T HA 0.415 4.764 4.350 -0.002 0.000 0.295 517 T C 0.934 175.630 174.700 -0.006 0.000 1.075 517 T CA -0.935 61.160 62.100 -0.009 0.000 1.005 517 T CB 2.604 71.470 68.868 -0.004 0.000 1.136 517 T HN -0.191 nan 8.240 nan 0.000 0.498 518 R N 0.165 120.668 120.500 0.005 0.000 2.096 518 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 518 R C 1.342 177.636 176.300 -0.010 0.000 1.127 518 R CA 1.745 57.854 56.100 0.015 0.000 0.968 518 R CB -0.353 29.964 30.300 0.028 0.000 0.861 518 R HN 0.714 nan 8.270 nan 0.000 0.440 519 D N 0.216 120.609 120.400 -0.012 0.000 2.117 519 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 519 D C 1.484 177.779 176.300 -0.009 0.000 0.987 519 D CA 1.002 54.990 54.000 -0.020 0.000 0.829 519 D CB -0.272 40.525 40.800 -0.005 0.000 0.961 519 D HN 0.212 nan 8.370 nan 0.000 0.460 520 N N 0.892 119.593 118.700 0.001 0.000 2.149 520 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 520 N C 1.720 177.252 175.510 0.036 0.000 1.019 520 N CA 1.193 54.253 53.050 0.015 0.000 0.857 520 N CB -0.339 38.145 38.487 -0.006 0.000 0.997 520 N HN 0.130 nan 8.380 nan 0.000 0.426 521 A N 1.077 123.904 122.820 0.012 0.000 1.930 521 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 521 A C 2.140 179.764 177.584 0.066 0.000 1.175 521 A CA 1.240 53.304 52.037 0.045 0.000 0.627 521 A CB -0.269 18.757 19.000 0.043 0.000 0.815 521 A HN 0.243 nan 8.150 nan 0.000 0.443 522 K N -1.135 119.229 120.400 -0.059 0.000 2.026 522 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 522 K C 2.148 178.733 176.600 -0.025 0.000 1.048 522 K CA 1.672 57.831 56.287 -0.212 0.000 0.929 522 K CB -0.366 31.922 32.500 -0.354 0.000 0.713 522 K HN 0.474 nan 8.250 nan 0.000 0.439 523 T N -0.172 114.411 114.554 0.048 0.000 3.072 523 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 523 T C 1.336 176.083 174.700 0.077 0.000 1.127 523 T CA 0.432 62.591 62.100 0.099 0.000 1.107 523 T CB -0.177 68.740 68.868 0.083 0.000 0.910 523 T HN 0.221 nan 8.240 nan 0.000 0.513 524 F N 0.801 120.694 119.950 -0.094 0.000 2.123 524 F HA 0.185 4.710 4.527 -0.004 0.000 0.289 524 F C 1.766 177.451 175.800 -0.190 0.000 1.099 524 F CA 0.476 58.392 58.000 -0.139 0.000 1.234 524 F CB -0.652 38.222 39.000 -0.209 0.000 1.034 524 F HN 0.135 nan 8.300 nan 0.000 0.479 525 I N 0.203 120.575 120.570 -0.329 0.000 2.151 525 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 525 I C 2.038 177.835 176.117 -0.534 0.000 1.080 525 I CA 1.842 62.846 61.300 -0.494 0.000 1.339 525 I CB -0.847 36.959 38.000 -0.324 0.000 1.039 525 I HN 0.233 nan 8.210 nan 0.000 0.409 526 Y N 0.473 120.612 120.300 -0.267 0.000 2.163 526 Y HA -0.014 4.535 4.550 -0.002 0.000 0.288 526 Y C 2.658 178.253 175.900 -0.508 0.000 1.136 526 Y CA 1.226 59.035 58.100 -0.485 0.000 1.147 526 Y CB -1.619 36.684 38.460 -0.261 0.000 0.987 526 Y HN 0.185 nan 8.280 nan 0.000 0.509 527 G N -0.606 108.107 108.800 -0.144 0.000 2.440 527 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 527 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 527 G C 1.675 176.477 174.900 -0.162 0.000 1.154 527 G CA 0.954 45.997 45.100 -0.095 0.000 0.767 527 G HN 0.402 nan 8.290 nan 0.000 0.552 528 F N 0.720 120.351 119.950 -0.531 0.000 2.134 528 F HA 0.046 4.570 4.527 -0.005 0.000 0.299 528 F C 2.210 177.835 175.800 -0.292 0.000 1.097 528 F CA 0.807 58.481 58.000 -0.544 0.000 1.264 528 F CB -0.228 38.094 39.000 -1.130 0.000 1.001 528 F HN 0.036 nan 8.300 nan 0.000 0.479 529 L N -0.628 120.284 121.223 -0.518 0.000 2.201 529 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 529 L C 1.609 178.441 176.870 -0.064 0.000 1.105 529 L CA 1.435 56.025 54.840 -0.416 0.000 0.775 529 L CB -1.404 40.497 42.059 -0.263 0.000 0.913 529 L HN 0.194 nan 8.230 nan 0.000 0.440 530 Y N -0.941 119.266 120.300 -0.156 0.000 2.466 530 Y HA 0.472 5.020 4.550 -0.003 0.000 0.272 530 Y C 1.862 177.687 175.900 -0.126 0.000 1.169 530 Y CA -0.189 57.842 58.100 -0.114 0.000 1.285 530 Y CB -0.297 38.142 38.460 -0.034 0.000 1.078 530 Y HN 0.206 nan 8.280 nan 0.000 0.523 531 G N -0.782 108.034 108.800 0.028 0.000 2.192 531 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.193 531 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.193 531 G C 0.458 175.484 174.900 0.209 0.000 0.999 531 G CA -0.344 44.842 45.100 0.142 0.000 0.659 531 G HN 0.532 nan 8.290 nan 0.000 0.503 532 A N 0.600 123.490 122.820 0.116 0.000 2.587 532 A HA 0.554 4.872 4.320 -0.002 0.000 0.233 532 A C 1.386 179.036 177.584 0.110 0.000 1.049 532 A CA 1.393 53.496 52.037 0.110 0.000 0.754 532 A CB 0.125 19.166 19.000 0.069 0.000 0.977 532 A HN 1.815 nan 8.150 nan 0.000 0.509 533 G N 0.355 109.212 108.800 0.094 0.000 2.616 533 G HA2 0.335 4.294 3.960 -0.002 0.000 0.268 533 G HA3 0.335 4.294 3.960 -0.002 0.000 0.268 533 G C 0.341 175.288 174.900 0.079 0.000 1.213 533 G CA 0.004 45.149 45.100 0.075 0.000 0.926 533 G HN 0.713 nan 8.290 nan 0.000 0.523 534 D N -0.814 119.625 120.400 0.066 0.000 2.219 534 D HA -0.116 4.523 4.640 -0.002 0.000 0.205 534 D C 1.861 178.195 176.300 0.057 0.000 0.970 534 D CA 0.934 54.977 54.000 0.071 0.000 0.851 534 D CB 0.189 41.021 40.800 0.053 0.000 0.943 534 D HN 0.674 nan 8.370 nan 0.000 0.488 535 E N 1.302 121.525 120.200 0.038 0.000 2.028 535 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 535 E C 2.017 178.645 176.600 0.046 0.000 0.988 535 E CA 0.714 57.133 56.400 0.033 0.000 0.799 535 E CB 0.136 29.846 29.700 0.017 0.000 0.755 535 E HN 0.077 nan 8.360 nan 0.000 0.447 536 K N 0.365 120.796 120.400 0.053 0.000 2.057 536 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 536 K C 2.174 178.818 176.600 0.073 0.000 1.049 536 K CA 1.145 57.468 56.287 0.060 0.000 0.931 536 K CB -0.044 32.493 32.500 0.063 0.000 0.714 536 K HN 0.131 nan 8.250 nan 0.000 0.440 537 I N 1.170 121.793 120.570 0.088 0.000 2.179 537 I HA -0.162 4.007 4.170 -0.002 0.000 0.242 537 I C 2.513 178.699 176.117 0.115 0.000 1.088 537 I CA 1.706 63.082 61.300 0.126 0.000 1.357 537 I CB -1.687 36.411 38.000 0.163 0.000 1.051 537 I HN 0.369 nan 8.210 nan 0.000 0.409 538 G N -0.056 108.794 108.800 0.083 0.000 2.432 538 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.219 538 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.219 538 G C 1.516 176.446 174.900 0.049 0.000 1.135 538 G CA 0.169 45.304 45.100 0.058 0.000 0.767 538 G HN 0.453 nan 8.290 nan 0.000 0.550 539 Q N -0.373 119.458 119.800 0.051 0.000 2.500 539 Q HA 0.133 4.471 4.340 -0.002 0.000 0.213 539 Q C 2.336 178.363 176.000 0.046 0.000 0.974 539 Q CA 0.092 55.922 55.803 0.044 0.000 0.918 539 Q CB -0.093 28.672 28.738 0.044 0.000 0.980 539 Q HN 0.550 nan 8.270 nan 0.000 0.505 540 I N 0.139 120.744 120.570 0.058 0.000 2.226 540 I HA -0.185 3.983 4.170 -0.002 0.000 0.245 540 I C 1.692 177.831 176.117 0.037 0.000 1.100 540 I CA 0.997 62.331 61.300 0.058 0.000 1.374 540 I CB -0.019 38.034 38.000 0.088 0.000 1.057 540 I HN 0.106 nan 8.210 nan 0.000 0.413 541 V N -1.256 118.674 119.914 0.028 0.000 3.170 541 V HA 0.507 4.626 4.120 -0.002 0.000 0.354 541 V C 0.967 177.069 176.094 0.013 0.000 1.350 541 V CA -0.014 62.293 62.300 0.012 0.000 1.244 541 V CB -0.721 31.099 31.823 -0.004 0.000 1.222 541 V HN 0.531 nan 8.190 nan 0.000 0.478 542 G N -0.290 108.522 108.800 0.020 0.000 2.295 542 G HA2 0.097 4.055 3.960 -0.002 0.000 0.287 542 G HA3 0.097 4.055 3.960 -0.002 0.000 0.287 542 G C 0.220 175.130 174.900 0.017 0.000 1.055 542 G CA 0.553 45.665 45.100 0.019 0.000 0.922 542 G HN 1.659 nan 8.290 nan 0.000 0.503 543 A N -1.586 121.246 122.820 0.020 0.000 3.886 543 A HA 1.103 5.422 4.320 -0.002 0.000 0.217 543 A C 0.743 178.340 177.584 0.022 0.000 0.876 543 A CA 0.207 52.255 52.037 0.018 0.000 0.726 543 A CB 0.651 19.659 19.000 0.014 0.000 1.479 543 A HN 1.959 nan 8.150 nan 0.000 0.792 544 G N -1.305 107.507 108.800 0.020 0.000 3.003 544 G HA2 0.419 4.378 3.960 -0.002 0.000 0.243 544 G HA3 0.419 4.378 3.960 -0.002 0.000 0.243 544 G C 0.500 175.413 174.900 0.022 0.000 1.176 544 G CA 0.464 45.577 45.100 0.021 0.000 0.812 544 G HN 0.677 nan 8.290 nan 0.000 0.584 545 K N -0.145 120.264 120.400 0.016 0.000 2.052 545 K HA -0.206 4.112 4.320 -0.002 0.000 0.215 545 K C 2.142 178.753 176.600 0.018 0.000 1.053 545 K CA 2.395 58.691 56.287 0.014 0.000 0.934 545 K CB -0.247 32.252 32.500 -0.001 0.000 0.717 545 K HN 0.570 nan 8.250 nan 0.000 0.450 546 E N 0.047 120.254 120.200 0.012 0.000 2.058 546 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 546 E C 2.132 178.741 176.600 0.016 0.000 0.997 546 E CA 1.423 57.829 56.400 0.011 0.000 0.801 546 E CB -0.032 29.671 29.700 0.006 0.000 0.746 546 E HN 0.114 nan 8.360 nan 0.000 0.450 547 R N 0.036 120.546 120.500 0.016 0.000 2.148 547 R HA -0.059 4.280 4.340 -0.002 0.000 0.227 547 R C 1.974 178.292 176.300 0.029 0.000 1.103 547 R CA 1.446 57.555 56.100 0.015 0.000 0.983 547 R CB -0.743 29.564 30.300 0.012 0.000 0.874 547 R HN 0.269 nan 8.270 nan 0.000 0.451 548 G N 0.509 109.335 108.800 0.044 0.000 2.524 548 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.215 548 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.215 548 G C 1.051 175.999 174.900 0.080 0.000 1.239 548 G CA 0.751 45.895 45.100 0.073 0.000 0.798 548 G HN 0.326 nan 8.290 nan 0.000 0.557 549 K N 0.419 120.858 120.400 0.065 0.000 2.228 549 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 549 K C 2.333 178.968 176.600 0.057 0.000 1.045 549 K CA 1.434 57.761 56.287 0.067 0.000 0.931 549 K CB -0.094 32.434 32.500 0.046 0.000 0.727 549 K HN 0.566 nan 8.250 nan 0.000 0.458 550 E N 0.633 120.855 120.200 0.038 0.000 2.112 550 E HA -0.157 4.192 4.350 -0.002 0.000 0.190 550 E C 1.917 178.523 176.600 0.011 0.000 0.979 550 E CA 0.436 56.848 56.400 0.020 0.000 0.814 550 E CB 0.147 29.850 29.700 0.006 0.000 0.762 550 E HN 0.052 nan 8.360 nan 0.000 0.460 551 L N 1.534 122.766 121.223 0.015 0.000 2.056 551 L HA -0.111 4.227 4.340 -0.002 0.000 0.207 551 L C 2.063 178.942 176.870 0.015 0.000 1.078 551 L CA 1.739 56.562 54.840 -0.027 0.000 0.749 551 L CB -0.403 41.651 42.059 -0.007 0.000 0.901 551 L HN 0.027 nan 8.230 nan 0.000 0.433 552 K N -0.695 119.768 120.400 0.105 0.000 2.001 552 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 552 K C 2.121 178.778 176.600 0.095 0.000 1.048 552 K CA 1.470 57.819 56.287 0.104 0.000 0.932 552 K CB -0.192 32.438 32.500 0.217 0.000 0.715 552 K HN 0.159 nan 8.250 nan 0.000 0.437 553 K N 1.153 121.604 120.400 0.085 0.000 2.152 553 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 553 K C 2.112 178.730 176.600 0.030 0.000 1.048 553 K CA 1.227 57.551 56.287 0.062 0.000 0.933 553 K CB 0.176 32.703 32.500 0.045 0.000 0.721 553 K HN -0.130 nan 8.250 nan 0.000 0.447 554 K N 0.388 120.799 120.400 0.018 0.000 2.001 554 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 554 K C 1.923 178.521 176.600 -0.004 0.000 1.048 554 K CA 1.208 57.490 56.287 -0.008 0.000 0.932 554 K CB -0.589 31.893 32.500 -0.031 0.000 0.715 554 K HN 0.156 nan 8.250 nan 0.000 0.437 555 F N 1.815 121.673 119.950 -0.153 0.000 2.126 555 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 555 F C 1.971 177.713 175.800 -0.097 0.000 1.096 555 F CA 1.347 59.249 58.000 -0.163 0.000 1.255 555 F CB -0.241 38.621 39.000 -0.230 0.000 0.997 555 F HN -0.061 nan 8.300 nan 0.000 0.479 556 L N -0.261 120.927 121.223 -0.058 0.000 2.141 556 L HA -0.168 4.171 4.340 -0.002 0.000 0.209 556 L C 2.461 179.261 176.870 -0.116 0.000 1.094 556 L CA 1.614 56.408 54.840 -0.076 0.000 0.763 556 L CB -0.763 41.344 42.059 0.080 0.000 0.908 556 L HN 0.220 nan 8.230 nan 0.000 0.437 557 E N 0.629 120.779 120.200 -0.084 0.000 2.106 557 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 557 E C 1.626 178.161 176.600 -0.107 0.000 0.984 557 E CA 1.308 57.664 56.400 -0.073 0.000 0.806 557 E CB 0.157 29.830 29.700 -0.046 0.000 0.750 557 E HN 0.420 nan 8.360 nan 0.000 0.458 558 N N -0.687 117.922 118.700 -0.153 0.000 2.446 558 N HA -0.013 4.726 4.740 -0.002 0.000 0.179 558 N C -0.482 174.893 175.510 -0.224 0.000 1.054 558 N CA 0.973 53.925 53.050 -0.163 0.000 0.905 558 N CB 0.736 39.134 38.487 -0.149 0.000 0.973 558 N HN -0.034 nan 8.380 nan 0.000 0.448 559 T N -0.335 114.017 114.554 -0.337 0.000 3.585 559 T HA 0.247 4.596 4.350 -0.002 0.000 0.252 559 T C -2.168 172.384 174.700 -0.245 0.000 1.382 559 T CA -1.228 60.662 62.100 -0.350 0.000 1.584 559 T CB 1.413 69.879 68.868 -0.669 0.000 0.892 559 T HN -0.085 nan 8.240 nan 0.000 0.671 560 P HA -0.273 nan 4.420 nan 0.000 0.220 560 P C 1.790 179.009 177.300 -0.134 0.000 1.155 560 P CA 1.536 64.566 63.100 -0.116 0.000 0.880 560 P CB 0.110 31.766 31.700 -0.074 0.000 0.790 561 A N -1.151 121.602 122.820 -0.112 0.000 1.908 561 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 561 A C 2.223 179.702 177.584 -0.175 0.000 1.181 561 A CA 1.753 53.733 52.037 -0.096 0.000 0.627 561 A CB -1.609 17.386 19.000 -0.007 0.000 0.818 561 A HN 0.159 nan 8.150 nan 0.000 0.445 562 I N -0.491 119.982 120.570 -0.163 0.000 2.252 562 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 562 I C 2.966 179.028 176.117 -0.091 0.000 1.102 562 I CA 0.906 62.147 61.300 -0.098 0.000 1.385 562 I CB -0.322 37.674 38.000 -0.006 0.000 1.064 562 I HN 0.362 nan 8.210 nan 0.000 0.414 563 A N 0.816 123.578 122.820 -0.096 0.000 1.908 563 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 563 A C 2.534 179.999 177.584 -0.198 0.000 1.181 563 A CA 2.024 54.012 52.037 -0.082 0.000 0.627 563 A CB -0.860 18.098 19.000 -0.070 0.000 0.818 563 A HN 0.434 nan 8.150 nan 0.000 0.445 564 A N -0.674 121.939 122.820 -0.345 0.000 1.898 564 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 564 A C 2.139 179.199 177.584 -0.874 0.000 1.181 564 A CA 1.691 53.354 52.037 -0.623 0.000 0.620 564 A CB -0.606 17.886 19.000 -0.846 0.000 0.819 564 A HN 0.708 nan 8.150 nan 0.000 0.442 565 L N -0.302 120.441 121.223 -0.800 0.000 2.017 565 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 565 L C 2.378 179.130 176.870 -0.196 0.000 1.073 565 L CA 2.368 56.953 54.840 -0.424 0.000 0.745 565 L CB -0.711 41.300 42.059 -0.080 0.000 0.894 565 L HN 0.395 nan 8.230 nan 0.000 0.432 566 R N -0.604 119.799 120.500 -0.161 0.000 2.083 566 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 566 R C 2.266 178.508 176.300 -0.097 0.000 1.137 566 R CA 1.572 57.611 56.100 -0.101 0.000 0.951 566 R CB -0.170 30.086 30.300 -0.073 0.000 0.851 566 R HN 0.390 nan 8.270 nan 0.000 0.434 567 E N -0.120 120.004 120.200 -0.126 0.000 2.077 567 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 567 E C 1.967 178.522 176.600 -0.076 0.000 0.989 567 E CA 1.673 58.015 56.400 -0.097 0.000 0.800 567 E CB -0.313 29.322 29.700 -0.109 0.000 0.746 567 E HN 0.413 nan 8.360 nan 0.000 0.452 568 S N 0.465 116.113 115.700 -0.087 0.000 2.399 568 S HA -0.101 4.367 4.470 -0.002 0.000 0.231 568 S C 2.163 176.761 174.600 -0.003 0.000 1.022 568 S CA 0.783 58.985 58.200 0.004 0.000 0.983 568 S CB -0.416 62.874 63.200 0.150 0.000 0.803 568 S HN 0.193 nan 8.310 nan 0.000 0.480 569 I N 1.008 121.562 120.570 -0.027 0.000 2.252 569 I HA -0.129 4.039 4.170 -0.002 0.000 0.245 569 I C 3.123 179.222 176.117 -0.030 0.000 1.102 569 I CA 1.066 62.345 61.300 -0.035 0.000 1.385 569 I CB -0.380 37.589 38.000 -0.053 0.000 1.064 569 I HN 0.326 nan 8.210 nan 0.000 0.414 570 Q N 0.616 120.394 119.800 -0.036 0.000 2.020 570 Q HA -0.257 4.081 4.340 -0.002 0.000 0.202 570 Q C 2.207 178.184 176.000 -0.038 0.000 0.982 570 Q CA 1.766 57.547 55.803 -0.038 0.000 0.838 570 Q CB -0.418 28.293 28.738 -0.045 0.000 0.899 570 Q HN 0.570 nan 8.270 nan 0.000 0.423 571 Q N -0.601 119.179 119.800 -0.035 0.000 2.234 571 Q HA -0.122 4.217 4.340 -0.002 0.000 0.206 571 Q C 1.863 177.844 176.000 -0.031 0.000 0.980 571 Q CA 1.653 57.438 55.803 -0.031 0.000 0.869 571 Q CB 0.047 28.772 28.738 -0.022 0.000 0.912 571 Q HN 0.360 nan 8.270 nan 0.000 0.436 572 T N 0.240 114.775 114.554 -0.033 0.000 2.942 572 T HA 0.020 4.369 4.350 -0.002 0.000 0.265 572 T C 1.675 176.345 174.700 -0.050 0.000 1.062 572 T CA 0.632 62.700 62.100 -0.053 0.000 1.139 572 T CB 0.127 68.953 68.868 -0.071 0.000 0.883 572 T HN 0.161 nan 8.240 nan 0.000 0.468 573 L N 0.265 121.484 121.223 -0.006 0.000 2.200 573 L HA 0.226 4.564 4.340 -0.002 0.000 0.200 573 L C 0.354 177.299 176.870 0.126 0.000 1.072 573 L CA 0.299 55.196 54.840 0.094 0.000 0.787 573 L CB 0.179 42.350 42.059 0.187 0.000 0.957 573 L HN 0.031 nan 8.230 nan 0.000 0.459 574 V N 0.408 120.306 119.914 -0.027 0.000 2.483 574 V HA 0.084 4.203 4.120 -0.002 0.000 0.295 574 V C 0.755 176.778 176.094 -0.119 0.000 1.035 574 V CA -0.421 61.780 62.300 -0.164 0.000 0.896 574 V CB 1.600 33.256 31.823 -0.278 0.000 0.986 574 V HN 0.337 nan 8.190 nan 0.000 0.447 575 E N 3.452 123.575 120.200 -0.128 0.000 2.127 575 E HA 0.146 4.495 4.350 -0.002 0.000 0.191 575 E C 0.618 177.152 176.600 -0.110 0.000 0.964 575 E CA 0.733 57.081 56.400 -0.086 0.000 0.832 575 E CB 0.454 30.121 29.700 -0.055 0.000 0.790 575 E HN 0.744 nan 8.360 nan 0.000 0.465 576 S N -0.533 115.070 115.700 -0.163 0.000 2.567 576 S HA 0.597 5.066 4.470 -0.002 0.000 0.270 576 S C -0.789 173.672 174.600 -0.232 0.000 1.152 576 S CA -0.395 57.710 58.200 -0.158 0.000 0.835 576 S CB 1.501 64.637 63.200 -0.107 0.000 1.115 576 S HN 0.530 nan 8.310 nan 0.000 0.459 577 S N 0.288 115.862 115.700 -0.209 0.000 2.607 577 S HA 0.875 5.344 4.470 -0.002 0.000 0.273 577 S C -1.482 172.995 174.600 -0.205 0.000 1.148 577 S CA -0.779 57.260 58.200 -0.269 0.000 0.833 577 S CB 1.715 64.713 63.200 -0.336 0.000 1.130 577 S HN 1.437 nan 8.310 nan 0.000 0.470 578 Q N -0.202 119.446 119.800 -0.254 0.000 2.472 578 Q HA 0.518 4.857 4.340 -0.002 0.000 0.281 578 Q C -2.281 173.586 176.000 -0.221 0.000 0.997 578 Q CA -0.884 54.827 55.803 -0.153 0.000 0.828 578 Q CB 0.819 29.517 28.738 -0.067 0.000 1.443 578 Q HN 0.737 nan 8.270 nan 0.000 0.390 579 W N 1.441 122.717 121.300 -0.039 0.000 2.361 579 W HA 0.615 5.272 4.660 -0.005 0.000 0.309 579 W C -0.835 175.671 176.519 -0.023 0.000 1.122 579 W CA -0.444 56.882 57.345 -0.032 0.000 1.208 579 W CB 1.867 31.308 29.460 -0.030 0.000 1.246 579 W HN 0.388 nan 8.180 nan 0.000 0.490 580 V N 4.141 124.183 119.914 0.214 0.000 2.447 580 V HA 0.515 4.634 4.120 -0.002 0.000 0.292 580 V C 0.251 176.429 176.094 0.140 0.000 1.021 580 V CA -1.006 61.373 62.300 0.132 0.000 0.850 580 V CB 1.191 33.050 31.823 0.059 0.000 1.005 580 V HN 0.802 nan 8.190 nan 0.000 0.426 581 A N 4.169 127.060 122.820 0.118 0.000 2.610 581 A HA 0.074 4.393 4.320 -0.002 0.000 0.299 581 A C 1.817 179.476 177.584 0.125 0.000 1.487 581 A CA 1.394 53.487 52.037 0.092 0.000 0.743 581 A CB -1.487 17.552 19.000 0.065 0.000 1.070 581 A HN 2.643 nan 8.150 nan 0.000 0.439 582 G N -2.866 106.037 108.800 0.171 0.000 2.284 582 G HA2 0.252 4.211 3.960 -0.002 0.000 0.261 582 G HA3 0.252 4.211 3.960 -0.002 0.000 0.261 582 G C 0.568 175.721 174.900 0.421 0.000 0.997 582 G CA 1.770 46.990 45.100 0.201 0.000 0.621 582 G HN 2.605 nan 8.290 nan 0.000 0.534 583 E N 0.282 120.683 120.200 0.334 0.000 2.222 583 E HA 0.782 5.131 4.350 -0.002 0.000 0.272 583 E C -0.067 176.517 176.600 -0.028 0.000 0.982 583 E CA -0.162 56.354 56.400 0.193 0.000 0.842 583 E CB 0.779 30.527 29.700 0.080 0.000 1.144 583 E HN 0.566 nan 8.360 nan 0.000 0.397 584 Q N 0.834 120.358 119.800 -0.459 0.000 2.257 584 Q HA 0.268 4.607 4.340 -0.002 0.000 0.255 584 Q C -0.989 174.765 176.000 -0.410 0.000 0.920 584 Q CA -0.695 54.595 55.803 -0.855 0.000 0.927 584 Q CB 1.101 29.053 28.738 -1.310 0.000 1.229 584 Q HN 0.545 nan 8.270 nan 0.000 0.433 585 Q N 2.456 122.047 119.800 -0.348 0.000 2.333 585 Q HA 0.434 4.772 4.340 -0.002 0.000 0.265 585 Q C -1.046 174.790 176.000 -0.274 0.000 0.989 585 Q CA -0.430 55.247 55.803 -0.210 0.000 0.842 585 Q CB 2.042 30.704 28.738 -0.126 0.000 1.262 585 Q HN 0.402 nan 8.270 nan 0.000 0.451 586 V N 2.372 122.118 119.914 -0.281 0.000 2.628 586 V HA 0.453 4.572 4.120 -0.002 0.000 0.306 586 V C -0.240 175.575 176.094 -0.466 0.000 1.045 586 V CA -0.872 61.127 62.300 -0.500 0.000 0.905 586 V CB 2.238 33.518 31.823 -0.905 0.000 0.997 586 V HN 0.564 nan 8.190 nan 0.000 0.436 587 K N 3.323 123.444 120.400 -0.465 0.000 2.339 587 K HA 0.441 4.759 4.320 -0.002 0.000 0.264 587 K C -1.484 174.927 176.600 -0.315 0.000 0.986 587 K CA -0.280 55.856 56.287 -0.251 0.000 0.866 587 K CB 1.380 33.801 32.500 -0.132 0.000 1.103 587 K HN 0.574 nan 8.250 nan 0.000 0.441 588 W N 2.315 123.592 121.300 -0.037 0.000 2.436 588 W HA 0.350 5.010 4.660 -0.000 0.000 0.347 588 W C 1.113 177.603 176.519 -0.048 0.000 1.136 588 W CA -0.631 56.684 57.345 -0.050 0.000 1.286 588 W CB 0.828 30.258 29.460 -0.050 0.000 1.253 588 W HN 0.475 nan 8.180 nan 0.000 0.617 589 K N 0.459 120.974 120.400 0.192 0.000 2.214 589 K HA 0.200 4.518 4.320 -0.002 0.000 0.201 589 K C 0.597 177.220 176.600 0.039 0.000 1.049 589 K CA 0.455 56.786 56.287 0.073 0.000 0.978 589 K CB 0.584 33.093 32.500 0.014 0.000 0.842 589 K HN 0.246 nan 8.250 nan 0.000 0.474 590 R N 0.317 120.831 120.500 0.023 0.000 2.626 590 R HA 0.275 4.614 4.340 -0.002 0.000 0.274 590 R C -0.527 175.666 176.300 -0.179 0.000 1.031 590 R CA -0.443 55.559 56.100 -0.163 0.000 0.898 590 R CB 1.483 31.533 30.300 -0.417 0.000 1.222 590 R HN -0.061 nan 8.270 nan 0.000 0.455 591 R N 2.713 123.055 120.500 -0.264 0.000 2.427 591 R HA 0.162 4.500 4.340 -0.002 0.000 0.262 591 R C -0.540 175.581 176.300 -0.300 0.000 0.943 591 R CA 0.208 56.014 56.100 -0.491 0.000 1.081 591 R CB 0.588 30.596 30.300 -0.486 0.000 1.166 591 R HN 0.486 nan 8.270 nan 0.000 0.534 592 W N -0.290 120.869 121.300 -0.235 0.000 3.118 592 W HA 0.508 5.169 4.660 0.002 0.000 0.328 592 W C -1.516 174.941 176.519 -0.104 0.000 1.239 592 W CA -1.016 56.224 57.345 -0.176 0.000 1.176 592 W CB 0.700 30.092 29.460 -0.112 0.000 1.433 592 W HN -0.380 nan 8.180 nan 0.000 0.562 593 I N 2.343 123.083 120.570 0.283 0.000 2.693 593 I HA 0.325 4.494 4.170 -0.002 0.000 0.303 593 I C 0.119 176.488 176.117 0.420 0.000 1.025 593 I CA -1.253 60.152 61.300 0.176 0.000 1.086 593 I CB 1.988 40.008 38.000 0.033 0.000 1.268 593 I HN 0.435 nan 8.210 nan 0.000 0.440 594 K N 2.544 123.158 120.400 0.357 0.000 2.249 594 K HA 0.500 4.819 4.320 -0.002 0.000 0.280 594 K C 0.107 176.805 176.600 0.164 0.000 1.033 594 K CA -0.264 56.223 56.287 0.334 0.000 0.946 594 K CB 1.166 33.860 32.500 0.324 0.000 1.005 594 K HN 0.864 nan 8.250 nan 0.000 0.469 595 G N 2.638 111.504 108.800 0.110 0.000 2.522 595 G HA2 0.183 4.142 3.960 -0.002 0.000 0.304 595 G HA3 0.183 4.142 3.960 -0.002 0.000 0.304 595 G C 0.968 175.850 174.900 -0.031 0.000 1.210 595 G CA -0.729 44.405 45.100 0.058 0.000 0.960 595 G HN 0.711 nan 8.290 nan 0.000 0.497 596 L N -0.093 121.040 121.223 -0.150 0.000 2.129 596 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 596 L C 1.820 178.294 176.870 -0.660 0.000 1.087 596 L CA 1.637 56.170 54.840 -0.511 0.000 0.757 596 L CB -0.242 41.257 42.059 -0.934 0.000 0.896 596 L HN 0.660 nan 8.230 nan 0.000 0.434 597 D N -1.256 118.945 120.400 -0.332 0.000 2.463 597 D HA 0.139 4.778 4.640 -0.002 0.000 0.224 597 D C 1.300 177.620 176.300 0.033 0.000 1.174 597 D CA 0.508 54.495 54.000 -0.022 0.000 0.829 597 D CB 0.495 41.436 40.800 0.236 0.000 0.993 597 D HN 0.252 nan 8.370 nan 0.000 0.497 598 G N 1.418 110.208 108.800 -0.016 0.000 2.225 598 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.254 598 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.254 598 G C 0.507 175.408 174.900 0.001 0.000 0.988 598 G CA 0.189 45.280 45.100 -0.014 0.000 0.625 598 G HN 0.709 nan 8.290 nan 0.000 0.527 599 R N 0.990 121.513 120.500 0.038 0.000 2.774 599 R HA 0.437 4.776 4.340 -0.002 0.000 0.269 599 R C -0.362 175.896 176.300 -0.070 0.000 1.068 599 R CA -0.030 56.101 56.100 0.052 0.000 1.180 599 R CB 0.472 30.902 30.300 0.216 0.000 1.077 599 R HN 0.242 nan 8.270 nan 0.000 0.513 600 K N 1.494 121.745 120.400 -0.248 0.000 2.276 600 K HA 0.240 4.559 4.320 -0.002 0.000 0.285 600 K C -0.828 175.734 176.600 -0.062 0.000 1.062 600 K CA -0.597 55.436 56.287 -0.424 0.000 0.918 600 K CB 1.760 33.663 32.500 -0.995 0.000 1.055 600 K HN 0.319 nan 8.250 nan 0.000 0.477 601 V N 3.749 123.719 119.914 0.094 0.000 2.311 601 V HA 0.047 4.165 4.120 -0.002 0.000 0.275 601 V C -0.032 176.149 176.094 0.145 0.000 1.022 601 V CA -0.877 61.489 62.300 0.111 0.000 0.830 601 V CB 0.258 32.137 31.823 0.093 0.000 1.012 601 V HN 0.724 nan 8.190 nan 0.000 0.452 602 H N 4.084 123.177 119.070 0.038 0.000 3.001 602 H HA 0.282 4.837 4.556 -0.001 0.000 0.334 602 H C -0.484 174.821 175.328 -0.038 0.000 1.034 602 H CA 0.483 56.535 56.048 0.007 0.000 1.420 602 H CB 0.849 30.597 29.762 -0.023 0.000 1.405 602 H HN 0.430 nan 8.280 nan 0.000 0.593 603 V N 7.644 127.198 119.914 -0.600 0.000 2.384 603 V HA 0.224 4.343 4.120 -0.002 0.000 0.287 603 V C 1.041 176.806 176.094 -0.548 0.000 1.020 603 V CA -0.564 61.489 62.300 -0.411 0.000 0.850 603 V CB 1.478 33.121 31.823 -0.299 0.000 0.987 603 V HN 0.902 nan 8.190 nan 0.000 0.436 604 R N 1.958 122.365 120.500 -0.155 0.000 2.080 604 R HA 0.147 4.486 4.340 -0.002 0.000 0.222 604 R C 0.768 177.175 176.300 0.178 0.000 1.107 604 R CA 0.814 56.922 56.100 0.013 0.000 0.980 604 R CB 0.235 30.599 30.300 0.105 0.000 0.879 604 R HN 0.607 nan 8.270 nan 0.000 0.439 605 S N -1.005 114.824 115.700 0.215 0.000 2.536 605 S HA 0.296 4.765 4.470 -0.002 0.000 0.271 605 S C -2.364 172.405 174.600 0.281 0.000 1.134 605 S CA -1.739 56.666 58.200 0.343 0.000 0.897 605 S CB 1.920 65.313 63.200 0.322 0.000 1.094 605 S HN -0.235 nan 8.310 nan 0.000 0.473 606 P HA -0.186 nan 4.420 nan 0.000 0.215 606 P C 1.360 178.709 177.300 0.082 0.000 1.157 606 P CA 1.482 64.640 63.100 0.096 0.000 0.874 606 P CB -0.206 31.444 31.700 -0.084 0.000 0.790 607 H N -0.864 118.208 119.070 0.005 0.000 2.521 607 H HA 0.146 4.700 4.556 -0.003 0.000 0.286 607 H C 1.061 176.396 175.328 0.012 0.000 1.034 607 H CA 1.503 57.558 56.048 0.011 0.000 1.278 607 H CB -0.683 29.106 29.762 0.045 0.000 1.386 607 H HN 0.055 nan 8.280 nan 0.000 0.567 608 A N 0.435 122.912 122.820 -0.572 0.000 2.465 608 A HA 0.628 4.947 4.320 -0.002 0.000 0.255 608 A C 2.287 179.755 177.584 -0.193 0.000 1.274 608 A CA 0.342 52.105 52.037 -0.456 0.000 0.920 608 A CB -0.270 18.426 19.000 -0.507 0.000 1.033 608 A HN 0.522 nan 8.150 nan 0.000 0.516 609 A N -0.014 122.742 122.820 -0.107 0.000 1.898 609 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 609 A C 1.933 179.462 177.584 -0.091 0.000 1.181 609 A CA 1.647 53.644 52.037 -0.067 0.000 0.620 609 A CB -0.472 18.518 19.000 -0.017 0.000 0.819 609 A HN 0.711 nan 8.150 nan 0.000 0.442 610 L N 0.835 122.007 121.223 -0.085 0.000 2.083 610 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 610 L C 1.952 178.798 176.870 -0.040 0.000 1.083 610 L CA 2.588 57.388 54.840 -0.066 0.000 0.752 610 L CB -0.998 41.033 42.059 -0.047 0.000 0.899 610 L HN 0.569 nan 8.230 nan 0.000 0.433 611 N N -1.599 117.055 118.700 -0.076 0.000 2.142 611 N HA -0.185 4.553 4.740 -0.002 0.000 0.186 611 N C 1.642 177.030 175.510 -0.203 0.000 1.023 611 N CA 1.961 54.871 53.050 -0.234 0.000 0.852 611 N CB -0.214 38.005 38.487 -0.447 0.000 0.998 611 N HN 0.376 nan 8.380 nan 0.000 0.424 612 T N 0.689 115.153 114.554 -0.149 0.000 2.684 612 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 612 T C 1.765 176.422 174.700 -0.071 0.000 1.036 612 T CA 1.299 63.339 62.100 -0.101 0.000 1.148 612 T CB -0.473 68.347 68.868 -0.079 0.000 0.863 612 T HN 0.229 nan 8.240 nan 0.000 0.436 613 L N 0.755 121.917 121.223 -0.100 0.000 2.046 613 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 613 L C 2.137 178.987 176.870 -0.034 0.000 1.077 613 L CA 1.639 56.388 54.840 -0.151 0.000 0.747 613 L CB -0.507 41.346 42.059 -0.343 0.000 0.896 613 L HN 0.256 nan 8.230 nan 0.000 0.432 614 L N -1.157 120.088 121.223 0.038 0.000 2.131 614 L HA -0.135 4.204 4.340 -0.002 0.000 0.206 614 L C 2.577 179.544 176.870 0.161 0.000 1.087 614 L CA 1.291 56.250 54.840 0.197 0.000 0.767 614 L CB -0.634 41.590 42.059 0.275 0.000 0.917 614 L HN 0.447 nan 8.230 nan 0.000 0.441 615 Q N -0.406 119.416 119.800 0.037 0.000 2.172 615 Q HA -0.175 4.164 4.340 -0.002 0.000 0.200 615 Q C 2.371 178.418 176.000 0.078 0.000 0.964 615 Q CA 1.462 57.276 55.803 0.018 0.000 0.855 615 Q CB 0.152 28.829 28.738 -0.101 0.000 0.918 615 Q HN 0.327 nan 8.270 nan 0.000 0.444 616 S N -0.486 115.261 115.700 0.078 0.000 2.368 616 S HA -0.084 4.384 4.470 -0.002 0.000 0.224 616 S C 1.871 176.569 174.600 0.164 0.000 1.029 616 S CA 1.021 59.285 58.200 0.108 0.000 0.988 616 S CB -0.227 63.020 63.200 0.080 0.000 0.838 616 S HN 0.540 nan 8.310 nan 0.000 0.462 617 A N 0.977 123.929 122.820 0.221 0.000 1.877 617 A HA 0.122 4.441 4.320 -0.002 0.000 0.216 617 A C 2.359 180.088 177.584 0.241 0.000 1.186 617 A CA 1.810 54.019 52.037 0.285 0.000 0.620 617 A CB -1.693 17.616 19.000 0.514 0.000 0.822 617 A HN 0.608 nan 8.150 nan 0.000 0.443 618 G N -0.524 108.420 108.800 0.241 0.000 2.440 618 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.218 618 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.218 618 G C 1.725 176.782 174.900 0.263 0.000 1.154 618 G CA 1.606 46.839 45.100 0.222 0.000 0.767 618 G HN 0.813 nan 8.290 nan 0.000 0.552 619 A N 0.546 123.523 122.820 0.261 0.000 1.873 619 A HA 0.134 4.453 4.320 -0.002 0.000 0.215 619 A C 2.438 180.242 177.584 0.367 0.000 1.186 619 A CA 1.236 53.475 52.037 0.338 0.000 0.616 619 A CB -0.394 18.766 19.000 0.268 0.000 0.823 619 A HN 0.345 nan 8.150 nan 0.000 0.442 620 L N -0.569 120.831 121.223 0.294 0.000 2.093 620 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 620 L C 2.465 179.609 176.870 0.457 0.000 1.085 620 L CA 0.970 56.009 54.840 0.330 0.000 0.755 620 L CB -0.524 41.648 42.059 0.188 0.000 0.904 620 L HN 0.374 nan 8.230 nan 0.000 0.435 621 I N -0.723 120.079 120.570 0.387 0.000 2.202 621 I HA -0.319 3.849 4.170 -0.002 0.000 0.242 621 I C 2.611 178.916 176.117 0.312 0.000 1.091 621 I CA 1.140 62.654 61.300 0.358 0.000 1.368 621 I CB -0.321 37.731 38.000 0.088 0.000 1.058 621 I HN 0.382 nan 8.210 nan 0.000 0.410 622 C N 0.474 119.982 119.300 0.348 0.000 2.440 622 C HA -0.150 4.308 4.460 -0.002 0.000 0.278 622 C C 2.813 177.935 174.990 0.220 0.000 1.295 622 C CA 0.744 60.037 59.018 0.457 0.000 1.738 622 C CB -0.869 27.254 27.740 0.638 0.000 1.987 622 C HN 0.423 nan 8.230 nan 0.000 0.492 623 K N 0.526 121.040 120.400 0.190 0.000 2.026 623 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 623 K C 2.052 178.643 176.600 -0.015 0.000 1.048 623 K CA 1.195 57.459 56.287 -0.039 0.000 0.929 623 K CB -0.317 32.280 32.500 0.163 0.000 0.713 623 K HN 0.427 nan 8.250 nan 0.000 0.439 624 L N 0.007 121.312 121.223 0.137 0.000 2.046 624 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 624 L C 2.268 179.166 176.870 0.046 0.000 1.077 624 L CA 1.512 56.389 54.840 0.062 0.000 0.747 624 L CB -0.420 41.628 42.059 -0.019 0.000 0.896 624 L HN 0.479 nan 8.230 nan 0.000 0.432 625 W N 1.703 122.953 121.300 -0.084 0.000 2.333 625 W HA -0.274 4.385 4.660 -0.002 0.000 0.316 625 W C 2.386 178.816 176.519 -0.148 0.000 1.215 625 W CA 2.438 59.724 57.345 -0.099 0.000 1.278 625 W CB -0.560 28.864 29.460 -0.060 0.000 1.154 625 W HN 0.303 nan 8.180 nan 0.000 0.486 626 I N -1.471 118.839 120.570 -0.433 0.000 2.614 626 I HA -0.166 4.003 4.170 -0.002 0.000 0.258 626 I C 2.054 177.974 176.117 -0.330 0.000 1.189 626 I CA 1.517 62.447 61.300 -0.618 0.000 1.462 626 I CB -0.727 36.872 38.000 -0.669 0.000 1.092 626 I HN 0.073 nan 8.210 nan 0.000 0.442 627 I N 1.349 121.754 120.570 -0.274 0.000 2.277 627 I HA -0.187 3.982 4.170 -0.002 0.000 0.243 627 I C 2.565 178.507 176.117 -0.292 0.000 1.094 627 I CA 1.169 62.325 61.300 -0.240 0.000 1.393 627 I CB -0.250 37.636 38.000 -0.190 0.000 1.078 627 I HN 0.163 nan 8.210 nan 0.000 0.417 628 K N 0.901 121.110 120.400 -0.318 0.000 2.148 628 K HA -0.106 4.212 4.320 -0.002 0.000 0.204 628 K C 1.932 178.311 176.600 -0.368 0.000 1.050 628 K CA 1.657 57.683 56.287 -0.435 0.000 0.942 628 K CB -0.416 31.777 32.500 -0.512 0.000 0.724 628 K HN 0.159 nan 8.250 nan 0.000 0.446 629 T N 0.837 115.192 114.554 -0.333 0.000 2.674 629 T HA -0.133 4.216 4.350 -0.002 0.000 0.265 629 T C 1.541 176.055 174.700 -0.310 0.000 1.039 629 T CA 1.403 63.311 62.100 -0.321 0.000 1.150 629 T CB -0.262 68.350 68.868 -0.427 0.000 0.864 629 T HN 0.353 nan 8.240 nan 0.000 0.427 630 E N 1.043 121.071 120.200 -0.287 0.000 2.085 630 E HA -0.189 4.159 4.350 -0.002 0.000 0.194 630 E C 2.154 178.609 176.600 -0.243 0.000 0.994 630 E CA 1.116 57.331 56.400 -0.310 0.000 0.801 630 E CB -0.032 29.428 29.700 -0.400 0.000 0.743 630 E HN 0.571 nan 8.360 nan 0.000 0.453 631 E N -0.147 119.895 120.200 -0.264 0.000 2.077 631 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 631 E C 2.224 178.678 176.600 -0.244 0.000 0.989 631 E CA 1.095 57.346 56.400 -0.250 0.000 0.800 631 E CB -0.109 29.407 29.700 -0.305 0.000 0.746 631 E HN 0.355 nan 8.360 nan 0.000 0.452 632 M N 0.414 119.846 119.600 -0.281 0.000 2.175 632 M HA -0.139 4.339 4.480 -0.002 0.000 0.264 632 M C 2.328 178.496 176.300 -0.220 0.000 1.063 632 M CA 1.161 56.312 55.300 -0.249 0.000 1.119 632 M CB -0.127 32.320 32.600 -0.254 0.000 1.377 632 M HN 0.115 nan 8.290 nan 0.000 0.415 633 L N -0.765 120.295 121.223 -0.272 0.000 2.056 633 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 633 L C 2.369 179.148 176.870 -0.152 0.000 1.078 633 L CA 0.909 55.564 54.840 -0.309 0.000 0.749 633 L CB -0.590 41.077 42.059 -0.653 0.000 0.901 633 L HN 0.127 nan 8.230 nan 0.000 0.433 634 V N -0.429 119.431 119.914 -0.089 0.000 2.515 634 V HA -0.191 3.928 4.120 -0.002 0.000 0.250 634 V C 2.257 178.314 176.094 -0.063 0.000 1.058 634 V CA 1.359 63.648 62.300 -0.018 0.000 1.064 634 V CB -0.422 31.388 31.823 -0.021 0.000 0.675 634 V HN 0.426 nan 8.190 nan 0.000 0.461 635 E N -0.091 120.048 120.200 -0.103 0.000 2.435 635 E HA -0.057 4.292 4.350 -0.002 0.000 0.195 635 E C 1.876 178.425 176.600 -0.085 0.000 1.029 635 E CA 0.448 56.790 56.400 -0.098 0.000 0.865 635 E CB -0.120 29.508 29.700 -0.121 0.000 0.833 635 E HN 0.542 nan 8.360 nan 0.000 0.510 636 K N -0.431 119.915 120.400 -0.091 0.000 2.444 636 K HA 0.120 4.439 4.320 -0.002 0.000 0.193 636 K C 0.943 177.508 176.600 -0.058 0.000 1.024 636 K CA 0.534 56.772 56.287 -0.081 0.000 1.077 636 K CB 0.614 33.053 32.500 -0.102 0.000 0.833 636 K HN 0.214 nan 8.250 nan 0.000 0.517 637 G N 1.029 109.803 108.800 -0.044 0.000 2.253 637 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.209 637 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.209 637 G C 0.077 174.980 174.900 0.005 0.000 0.997 637 G CA -0.520 44.566 45.100 -0.024 0.000 0.640 637 G HN 0.093 nan 8.290 nan 0.000 0.496 638 L N 1.154 122.394 121.223 0.028 0.000 2.456 638 L HA 0.405 4.743 4.340 -0.002 0.000 0.272 638 L C 0.832 177.813 176.870 0.185 0.000 1.189 638 L CA 0.012 54.928 54.840 0.127 0.000 0.846 638 L CB 0.837 42.995 42.059 0.165 0.000 1.111 638 L HN 0.182 nan 8.230 nan 0.000 0.475 639 K N 2.243 122.712 120.400 0.115 0.000 2.185 639 K HA 0.212 4.530 4.320 -0.002 0.000 0.269 639 K C -0.675 175.779 176.600 -0.243 0.000 0.987 639 K CA -0.600 55.679 56.287 -0.013 0.000 0.865 639 K CB 0.715 33.200 32.500 -0.025 0.000 1.090 639 K HN 0.586 nan 8.250 nan 0.000 0.450 640 H N 2.603 121.359 119.070 -0.523 0.000 2.782 640 H HA 0.407 4.962 4.556 -0.002 0.000 0.285 640 H C -0.215 174.728 175.328 -0.641 0.000 1.093 640 H CA 0.088 55.529 56.048 -1.011 0.000 1.410 640 H CB 0.710 30.007 29.762 -0.774 0.000 1.439 640 H HN 0.915 nan 8.280 nan 0.000 0.469 641 G N 3.288 111.856 108.800 -0.385 0.000 2.353 641 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.308 641 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.308 641 G C -0.372 174.343 174.900 -0.308 0.000 1.418 641 G CA -0.710 44.153 45.100 -0.394 0.000 0.966 641 G HN 0.682 nan 8.290 nan 0.000 0.638 642 W N -0.017 121.168 121.300 -0.192 0.000 2.402 642 W HA 0.084 4.743 4.660 -0.002 0.000 0.286 642 W C 2.135 178.680 176.519 0.043 0.000 1.221 642 W CA 1.217 58.381 57.345 -0.302 0.000 1.257 642 W CB 0.139 29.321 29.460 -0.464 0.000 1.120 642 W HN 0.689 nan 8.180 nan 0.000 0.551 643 D N -1.354 119.182 120.400 0.226 0.000 2.324 643 D HA 0.131 4.770 4.640 -0.002 0.000 0.235 643 D C 1.201 177.602 176.300 0.169 0.000 1.095 643 D CA 0.688 54.804 54.000 0.193 0.000 0.871 643 D CB -0.494 40.370 40.800 0.107 0.000 0.906 643 D HN 0.083 nan 8.370 nan 0.000 0.522 644 G N -0.268 108.650 108.800 0.196 0.000 3.407 644 G HA2 0.183 4.142 3.960 -0.002 0.000 0.187 644 G HA3 0.183 4.142 3.960 -0.002 0.000 0.187 644 G C 0.178 175.185 174.900 0.179 0.000 1.262 644 G CA -0.288 44.886 45.100 0.124 0.000 0.808 644 G HN 0.013 nan 8.290 nan 0.000 0.687 645 D N -0.907 119.542 120.400 0.082 0.000 2.470 645 D HA 0.201 4.840 4.640 -0.002 0.000 0.238 645 D C 0.086 176.406 176.300 0.032 0.000 1.054 645 D CA 0.605 54.624 54.000 0.030 0.000 0.896 645 D CB 1.053 41.909 40.800 0.094 0.000 1.118 645 D HN 0.277 nan 8.370 nan 0.000 0.497 646 F N -0.092 119.880 119.950 0.036 0.000 2.662 646 F HA 0.748 5.274 4.527 -0.002 0.000 0.312 646 F C -1.913 173.884 175.800 -0.006 0.000 1.113 646 F CA -1.701 56.331 58.000 0.054 0.000 0.951 646 F CB 1.602 40.533 39.000 -0.115 0.000 1.344 646 F HN -0.165 nan 8.300 nan 0.000 0.462 647 A N 1.591 124.355 122.820 -0.092 0.000 2.456 647 A HA 0.608 4.926 4.320 -0.002 0.000 0.288 647 A C -2.175 175.326 177.584 -0.139 0.000 1.042 647 A CA -0.589 51.182 52.037 -0.444 0.000 0.738 647 A CB 0.358 18.559 19.000 -1.330 0.000 1.266 647 A HN 0.684 nan 8.150 nan 0.000 0.407 648 Y N 2.338 122.518 120.300 -0.201 0.000 2.620 648 Y HA 0.186 4.735 4.550 -0.002 0.000 0.330 648 Y C 1.449 177.193 175.900 -0.259 0.000 1.186 648 Y CA 0.245 58.242 58.100 -0.172 0.000 1.467 648 Y CB 0.656 39.087 38.460 -0.048 0.000 1.262 648 Y HN 0.737 nan 8.280 nan 0.000 0.550 649 M N 1.813 121.221 119.600 -0.321 0.000 2.838 649 M HA 0.397 4.876 4.480 -0.002 0.000 0.251 649 M C 0.227 176.258 176.300 -0.448 0.000 1.393 649 M CA 0.439 55.423 55.300 -0.527 0.000 1.196 649 M CB 0.708 32.623 32.600 -1.142 0.000 1.276 649 M HN 0.537 nan 8.290 nan 0.000 0.541 650 A N -0.221 122.345 122.820 -0.424 0.000 2.547 650 A HA 0.563 4.882 4.320 -0.002 0.000 0.297 650 A C -2.564 175.005 177.584 -0.025 0.000 1.056 650 A CA -0.381 51.553 52.037 -0.172 0.000 0.688 650 A CB 1.020 19.881 19.000 -0.231 0.000 1.282 650 A HN 0.397 nan 8.150 nan 0.000 0.400 651 W N 2.712 123.972 121.300 -0.066 0.000 2.499 651 W HA 0.598 5.257 4.660 -0.003 0.000 0.320 651 W C -1.931 174.599 176.519 0.019 0.000 1.010 651 W CA -1.037 56.295 57.345 -0.023 0.000 1.267 651 W CB 1.487 30.965 29.460 0.029 0.000 1.316 651 W HN 0.456 nan 8.180 nan 0.000 0.431 652 V N 9.673 129.497 119.914 -0.150 0.000 2.225 652 V HA 0.257 4.376 4.120 -0.002 0.000 0.264 652 V C 0.654 176.514 176.094 -0.390 0.000 1.067 652 V CA -0.149 61.860 62.300 -0.486 0.000 0.903 652 V CB -0.316 31.435 31.823 -0.121 0.000 1.136 652 V HN 0.814 nan 8.190 nan 0.000 0.456 653 H N 3.205 122.038 119.070 -0.394 0.000 1.456 653 H HA -0.251 4.304 4.556 -0.002 0.000 0.090 653 H C 1.101 176.660 175.328 0.386 0.000 0.611 653 H CA 2.196 58.212 56.048 -0.053 0.000 1.901 653 H CB -1.152 28.612 29.762 0.003 0.000 2.256 653 H HN 0.850 nan 8.280 nan 0.000 0.961 654 D N 2.493 123.170 120.400 0.462 0.000 2.460 654 D HA 0.318 4.957 4.640 -0.002 0.000 0.229 654 D C 0.325 176.904 176.300 0.465 0.000 1.170 654 D CA 0.320 54.588 54.000 0.446 0.000 0.827 654 D CB 0.613 41.575 40.800 0.270 0.000 0.973 654 D HN 0.547 nan 8.370 nan 0.000 0.496 655 E N 1.045 121.553 120.200 0.514 0.000 2.343 655 E HA 0.413 4.761 4.350 -0.002 0.000 0.278 655 E C -1.193 175.632 176.600 0.374 0.000 0.910 655 E CA -1.004 55.656 56.400 0.434 0.000 0.757 655 E CB 1.890 31.801 29.700 0.351 0.000 1.218 655 E HN 0.232 nan 8.360 nan 0.000 0.435 656 I N -0.159 120.515 120.570 0.174 0.000 2.740 656 I HA 0.555 4.724 4.170 -0.002 0.000 0.303 656 I C -0.940 175.072 176.117 -0.175 0.000 1.044 656 I CA -1.000 60.244 61.300 -0.092 0.000 1.064 656 I CB 2.168 39.892 38.000 -0.459 0.000 1.249 656 I HN 0.277 nan 8.210 nan 0.000 0.433 657 Q N 4.011 123.608 119.800 -0.338 0.000 2.309 657 Q HA 0.558 4.897 4.340 -0.002 0.000 0.270 657 Q C -1.220 174.503 176.000 -0.463 0.000 1.023 657 Q CA -0.624 54.936 55.803 -0.405 0.000 0.758 657 Q CB 2.927 31.261 28.738 -0.672 0.000 1.247 657 Q HN 0.637 nan 8.270 nan 0.000 0.455 658 V N 0.926 120.644 119.914 -0.326 0.000 2.495 658 V HA 0.689 4.808 4.120 -0.002 0.000 0.298 658 V C 0.512 176.567 176.094 -0.065 0.000 1.031 658 V CA -0.949 61.207 62.300 -0.240 0.000 0.871 658 V CB 1.941 33.630 31.823 -0.224 0.000 0.988 658 V HN 0.789 nan 8.190 nan 0.000 0.432 659 G N 2.388 111.195 108.800 0.012 0.000 2.390 659 G HA2 0.473 4.432 3.960 -0.002 0.000 0.270 659 G HA3 0.473 4.432 3.960 -0.002 0.000 0.270 659 G C -0.516 174.678 174.900 0.490 0.000 1.211 659 G CA -0.140 45.137 45.100 0.295 0.000 0.842 659 G HN 0.805 nan 8.290 nan 0.000 0.519 660 C N 2.155 121.712 119.300 0.428 0.000 2.482 660 C HA 0.440 4.899 4.460 -0.002 0.000 0.317 660 C C 1.605 176.146 174.990 -0.749 0.000 1.197 660 C CA -0.782 58.179 59.018 -0.094 0.000 1.432 660 C CB 1.741 29.438 27.740 -0.072 0.000 2.062 660 C HN 1.066 nan 8.230 nan 0.000 0.471 661 R N 1.208 120.716 120.500 -1.653 0.000 2.127 661 R HA -0.067 4.272 4.340 -0.002 0.000 0.238 661 R C 0.815 176.670 176.300 -0.742 0.000 1.134 661 R CA 1.893 56.885 56.100 -1.848 0.000 0.975 661 R CB 0.146 29.754 30.300 -1.154 0.000 0.865 661 R HN 0.937 nan 8.270 nan 0.000 0.447 662 T N -3.726 110.565 114.554 -0.437 0.000 2.883 662 T HA 0.119 4.468 4.350 -0.002 0.000 0.301 662 T C 0.476 175.087 174.700 -0.148 0.000 1.158 662 T CA -0.763 61.203 62.100 -0.223 0.000 1.007 662 T CB 1.769 70.538 68.868 -0.166 0.000 1.186 662 T HN 0.292 nan 8.240 nan 0.000 0.499 663 E N 0.285 120.433 120.200 -0.087 0.000 2.347 663 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 663 E C 0.910 177.473 176.600 -0.062 0.000 1.008 663 E CA 0.881 57.246 56.400 -0.058 0.000 0.852 663 E CB -0.146 29.536 29.700 -0.030 0.000 0.783 663 E HN 0.656 nan 8.360 nan 0.000 0.505 664 E N 1.123 121.280 120.200 -0.071 0.000 2.152 664 E HA -0.032 4.316 4.350 -0.002 0.000 0.192 664 E C 1.864 178.416 176.600 -0.080 0.000 0.983 664 E CA 0.728 57.089 56.400 -0.065 0.000 0.818 664 E CB -0.133 29.530 29.700 -0.061 0.000 0.758 664 E HN 0.354 nan 8.360 nan 0.000 0.467 665 I N 0.574 121.083 120.570 -0.102 0.000 2.286 665 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 665 I C 2.220 178.270 176.117 -0.112 0.000 1.104 665 I CA 0.949 62.181 61.300 -0.113 0.000 1.397 665 I CB -0.247 37.670 38.000 -0.138 0.000 1.072 665 I HN 0.080 nan 8.210 nan 0.000 0.417 666 A N 0.135 122.898 122.820 -0.096 0.000 1.917 666 A HA -0.333 3.986 4.320 -0.002 0.000 0.219 666 A C 2.246 179.786 177.584 -0.074 0.000 1.182 666 A CA 2.235 54.227 52.037 -0.076 0.000 0.633 666 A CB -0.700 18.272 19.000 -0.046 0.000 0.819 666 A HN 0.427 nan 8.150 nan 0.000 0.448 667 Q N -0.277 119.484 119.800 -0.064 0.000 2.170 667 Q HA -0.073 4.266 4.340 -0.002 0.000 0.203 667 Q C 1.809 177.767 176.000 -0.070 0.000 0.976 667 Q CA 1.975 57.745 55.803 -0.055 0.000 0.858 667 Q CB -0.557 28.155 28.738 -0.043 0.000 0.907 667 Q HN 0.351 nan 8.270 nan 0.000 0.433 668 V N -0.787 119.073 119.914 -0.090 0.000 2.453 668 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 668 V C 2.174 178.183 176.094 -0.142 0.000 1.048 668 V CA 1.244 63.480 62.300 -0.107 0.000 1.049 668 V CB -0.292 31.461 31.823 -0.116 0.000 0.672 668 V HN 0.209 nan 8.190 nan 0.000 0.457 669 V N 0.074 119.885 119.914 -0.172 0.000 2.287 669 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 669 V C 2.193 178.199 176.094 -0.146 0.000 1.053 669 V CA 2.345 64.513 62.300 -0.221 0.000 1.027 669 V CB -0.456 31.227 31.823 -0.233 0.000 0.646 669 V HN 0.439 nan 8.190 nan 0.000 0.447 670 I N -0.114 120.401 120.570 -0.092 0.000 2.163 670 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 670 I C 2.535 178.641 176.117 -0.019 0.000 1.085 670 I CA 1.861 63.138 61.300 -0.039 0.000 1.347 670 I CB -0.424 37.562 38.000 -0.023 0.000 1.044 670 I HN 0.404 nan 8.210 nan 0.000 0.408 671 E N 0.089 120.267 120.200 -0.036 0.000 2.106 671 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 671 E C 2.113 178.698 176.600 -0.025 0.000 0.984 671 E CA 1.700 58.085 56.400 -0.025 0.000 0.806 671 E CB -0.151 29.528 29.700 -0.035 0.000 0.750 671 E HN 0.435 nan 8.360 nan 0.000 0.458 672 T N 0.908 115.423 114.554 -0.064 0.000 2.746 672 T HA -0.154 4.194 4.350 -0.002 0.000 0.267 672 T C 2.037 176.722 174.700 -0.025 0.000 1.039 672 T CA 1.181 63.233 62.100 -0.081 0.000 1.142 672 T CB -0.263 68.507 68.868 -0.164 0.000 0.866 672 T HN 0.265 nan 8.240 nan 0.000 0.444 673 A N 1.317 124.139 122.820 0.003 0.000 1.908 673 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 673 A C 2.253 180.052 177.584 0.359 0.000 1.181 673 A CA 2.073 54.221 52.037 0.186 0.000 0.627 673 A CB -0.718 18.396 19.000 0.191 0.000 0.818 673 A HN 0.466 nan 8.150 nan 0.000 0.445 674 Q N 0.040 119.940 119.800 0.166 0.000 2.172 674 Q HA -0.120 4.219 4.340 -0.002 0.000 0.200 674 Q C 1.740 177.788 176.000 0.081 0.000 0.964 674 Q CA 2.018 57.880 55.803 0.099 0.000 0.855 674 Q CB -0.320 28.445 28.738 0.045 0.000 0.918 674 Q HN 0.757 nan 8.270 nan 0.000 0.444 675 E N -0.390 119.851 120.200 0.070 0.000 2.072 675 E HA -0.126 4.222 4.350 -0.002 0.000 0.191 675 E C 1.889 178.555 176.600 0.110 0.000 0.985 675 E CA 0.893 57.329 56.400 0.060 0.000 0.801 675 E CB -0.195 29.513 29.700 0.014 0.000 0.750 675 E HN 0.496 nan 8.360 nan 0.000 0.452 676 A N 1.146 124.041 122.820 0.126 0.000 1.902 676 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 676 A C 2.118 179.886 177.584 0.306 0.000 1.181 676 A CA 1.449 53.593 52.037 0.178 0.000 0.623 676 A CB -0.394 18.680 19.000 0.123 0.000 0.818 676 A HN 0.191 nan 8.150 nan 0.000 0.443 677 M N -0.484 119.259 119.600 0.238 0.000 2.213 677 M HA -0.075 4.404 4.480 -0.002 0.000 0.263 677 M C 1.839 178.130 176.300 -0.015 0.000 1.062 677 M CA 1.351 56.613 55.300 -0.063 0.000 1.105 677 M CB -0.363 31.992 32.600 -0.408 0.000 1.385 677 M HN 0.249 nan 8.290 nan 0.000 0.417 678 R N -1.661 118.871 120.500 0.053 0.000 2.093 678 R HA -0.116 4.223 4.340 -0.002 0.000 0.224 678 R C 2.029 178.381 176.300 0.086 0.000 1.101 678 R CA 1.446 57.574 56.100 0.046 0.000 0.979 678 R CB -1.431 28.899 30.300 0.050 0.000 0.877 678 R HN 0.658 nan 8.270 nan 0.000 0.441 679 W N 1.500 122.772 121.300 -0.046 0.000 2.333 679 W HA -0.218 4.442 4.660 -0.001 0.000 0.316 679 W C 1.883 178.351 176.519 -0.085 0.000 1.215 679 W CA 1.445 58.754 57.345 -0.060 0.000 1.278 679 W CB -0.294 29.118 29.460 -0.080 0.000 1.154 679 W HN -0.217 nan 8.180 nan 0.000 0.486 680 V N 1.275 121.317 119.914 0.212 0.000 2.332 680 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 680 V C 2.384 178.362 176.094 -0.193 0.000 1.055 680 V CA 2.118 64.373 62.300 -0.075 0.000 1.038 680 V CB -1.757 30.084 31.823 0.030 0.000 0.651 680 V HN 0.474 nan 8.190 nan 0.000 0.450 681 G N -0.817 107.913 108.800 -0.117 0.000 2.471 681 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.219 681 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.219 681 G C 1.265 176.163 174.900 -0.003 0.000 1.125 681 G CA 1.016 46.079 45.100 -0.062 0.000 0.775 681 G HN 0.602 nan 8.290 nan 0.000 0.548 682 D N -0.978 119.349 120.400 -0.122 0.000 2.277 682 D HA -0.045 4.594 4.640 -0.002 0.000 0.209 682 D C 1.988 178.151 176.300 -0.228 0.000 0.970 682 D CA 0.329 54.245 54.000 -0.141 0.000 0.874 682 D CB -0.127 40.572 40.800 -0.168 0.000 0.982 682 D HN 0.323 nan 8.370 nan 0.000 0.504 683 H N -1.006 117.712 119.070 -0.587 0.000 2.352 683 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 683 H C 0.596 175.738 175.328 -0.309 0.000 1.097 683 H CA 1.683 57.292 56.048 -0.732 0.000 1.311 683 H CB -0.053 28.876 29.762 -1.389 0.000 1.377 683 H HN 0.211 nan 8.280 nan 0.000 0.504 684 W N 1.360 122.545 121.300 -0.192 0.000 3.151 684 W HA 0.302 4.961 4.660 -0.001 0.000 0.424 684 W C -0.020 176.481 176.519 -0.029 0.000 1.012 684 W CA -0.424 56.849 57.345 -0.121 0.000 2.018 684 W CB -0.700 28.772 29.460 0.020 0.000 1.087 684 W HN 0.251 nan 8.180 nan 0.000 0.740 685 N N 0.605 119.380 118.700 0.125 0.000 2.707 685 N HA -0.275 4.464 4.740 -0.002 0.000 0.253 685 N C -0.345 175.248 175.510 0.137 0.000 0.998 685 N CA 0.933 54.037 53.050 0.090 0.000 0.751 685 N CB -1.786 36.731 38.487 0.050 0.000 0.920 685 N HN 0.019 nan 8.380 nan 0.000 0.539 686 F N 1.102 121.035 119.950 -0.027 0.000 2.578 686 F HA 0.002 4.529 4.527 -0.001 0.000 0.376 686 F C 1.966 177.793 175.800 0.044 0.000 1.085 686 F CA 0.025 57.954 58.000 -0.118 0.000 1.260 686 F CB 0.646 39.558 39.000 -0.147 0.000 1.095 686 F HN -0.046 nan 8.300 nan 0.000 0.573 687 R N 2.974 123.462 120.500 -0.020 0.000 2.320 687 R HA 0.080 4.419 4.340 -0.002 0.000 0.211 687 R C -0.331 175.980 176.300 0.019 0.000 0.931 687 R CA 0.200 56.307 56.100 0.011 0.000 1.071 687 R CB -0.692 29.567 30.300 -0.069 0.000 1.025 687 R HN 0.448 nan 8.270 nan 0.000 0.495 688 C N 0.638 119.984 119.300 0.077 0.000 2.626 688 C HA 0.498 4.957 4.460 -0.002 0.000 0.310 688 C C -0.321 174.807 174.990 0.229 0.000 1.191 688 C CA -1.380 57.727 59.018 0.149 0.000 1.517 688 C CB 0.655 28.503 27.740 0.180 0.000 2.102 688 C HN 0.336 nan 8.230 nan 0.000 0.479 689 L N 5.157 126.459 121.223 0.131 0.000 2.426 689 L HA 0.508 4.847 4.340 -0.002 0.000 0.271 689 L C -0.518 176.397 176.870 0.075 0.000 1.169 689 L CA 0.536 55.432 54.840 0.093 0.000 0.836 689 L CB 0.539 42.627 42.059 0.047 0.000 1.112 689 L HN 0.620 nan 8.230 nan 0.000 0.465 690 L N 4.528 125.763 121.223 0.019 0.000 2.317 690 L HA 0.552 4.890 4.340 -0.002 0.000 0.281 690 L C -0.674 176.143 176.870 -0.090 0.000 1.024 690 L CA -0.670 54.134 54.840 -0.060 0.000 0.810 690 L CB 1.588 43.551 42.059 -0.160 0.000 1.240 690 L HN 0.608 nan 8.230 nan 0.000 0.427 691 D N 0.221 120.553 120.400 -0.113 0.000 2.566 691 D HA 0.665 5.304 4.640 -0.002 0.000 0.254 691 D C -0.655 175.540 176.300 -0.176 0.000 1.090 691 D CA -0.111 53.822 54.000 -0.111 0.000 1.034 691 D CB 2.661 43.430 40.800 -0.052 0.000 1.434 691 D HN 0.579 nan 8.370 nan 0.000 0.509 692 T N -2.477 112.002 114.554 -0.126 0.000 2.841 692 T HA 0.688 5.037 4.350 -0.002 0.000 0.296 692 T C -1.131 173.555 174.700 -0.023 0.000 1.166 692 T CA -0.796 61.235 62.100 -0.115 0.000 1.007 692 T CB 2.766 71.574 68.868 -0.101 0.000 1.253 692 T HN 0.244 nan 8.240 nan 0.000 0.511 693 E N -0.510 119.697 120.200 0.011 0.000 2.304 693 E HA 0.661 5.010 4.350 -0.002 0.000 0.277 693 E C -0.545 176.078 176.600 0.039 0.000 0.898 693 E CA -0.417 55.995 56.400 0.021 0.000 0.764 693 E CB 1.606 31.314 29.700 0.012 0.000 1.216 693 E HN 1.149 nan 8.360 nan 0.000 0.419 694 G N 2.600 111.420 108.800 0.034 0.000 2.600 694 G HA2 0.780 4.738 3.960 -0.002 0.000 0.303 694 G HA3 0.780 4.738 3.960 -0.002 0.000 0.303 694 G C -1.127 173.787 174.900 0.024 0.000 1.253 694 G CA -0.760 44.360 45.100 0.033 0.000 0.974 694 G HN 0.391 nan 8.290 nan 0.000 0.483 695 K N 0.005 120.421 120.400 0.027 0.000 2.523 695 K HA 0.384 4.702 4.320 -0.002 0.000 0.257 695 K C -0.927 175.698 176.600 0.042 0.000 0.932 695 K CA -0.617 55.692 56.287 0.036 0.000 0.812 695 K CB 2.953 35.482 32.500 0.048 0.000 1.326 695 K HN 0.469 nan 8.250 nan 0.000 0.433 696 M N 1.145 120.769 119.600 0.039 0.000 2.478 696 M HA 0.651 5.129 4.480 -0.002 0.000 0.327 696 M C -0.293 176.043 176.300 0.060 0.000 1.187 696 M CA 0.130 55.454 55.300 0.039 0.000 1.022 696 M CB 1.698 34.311 32.600 0.021 0.000 1.629 696 M HN 0.875 nan 8.290 nan 0.000 0.461 697 G N 2.235 111.077 108.800 0.070 0.000 2.328 697 G HA2 0.281 4.240 3.960 -0.002 0.000 0.295 697 G HA3 0.281 4.240 3.960 -0.002 0.000 0.295 697 G C -3.139 171.816 174.900 0.092 0.000 1.413 697 G CA -0.728 44.422 45.100 0.083 0.000 0.817 697 G HN 0.407 nan 8.290 nan 0.000 0.546 698 P HA 0.066 nan 4.420 nan 0.000 0.227 698 P C 0.301 177.650 177.300 0.082 0.000 1.161 698 P CA 1.072 64.211 63.100 0.066 0.000 0.788 698 P CB 0.166 31.881 31.700 0.026 0.000 0.822 699 N N -3.438 115.348 118.700 0.144 0.000 3.344 699 N HA 0.053 4.792 4.740 -0.002 0.000 0.296 699 N C 0.009 175.728 175.510 0.348 0.000 1.571 699 N CA -0.852 52.337 53.050 0.232 0.000 0.844 699 N CB -0.502 38.109 38.487 0.207 0.000 1.718 699 N HN -0.310 nan 8.380 nan 0.000 0.589 700 W N 0.200 121.632 121.300 0.220 0.000 2.465 700 W HA 0.282 4.941 4.660 -0.002 0.000 0.268 700 W C 1.768 178.355 176.519 0.113 0.000 1.242 700 W CA 1.460 58.917 57.345 0.186 0.000 1.248 700 W CB -1.105 28.418 29.460 0.104 0.000 1.118 700 W HN 0.762 nan 8.180 nan 0.000 0.587 701 A N -0.357 122.653 122.820 0.317 0.000 1.968 701 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 701 A C 1.777 179.482 177.584 0.203 0.000 1.169 701 A CA 1.506 53.648 52.037 0.175 0.000 0.638 701 A CB -0.500 18.579 19.000 0.131 0.000 0.812 701 A HN 0.104 nan 8.150 nan 0.000 0.446 702 I N -0.699 120.007 120.570 0.226 0.000 2.703 702 I HA -0.055 4.114 4.170 -0.002 0.000 0.259 702 I C 1.169 177.418 176.117 0.220 0.000 1.151 702 I CA 0.424 61.835 61.300 0.186 0.000 1.470 702 I CB -1.560 36.526 38.000 0.143 0.000 1.112 702 I HN 0.227 nan 8.210 nan 0.000 0.437 703 C N 1.617 121.102 119.300 0.307 0.000 2.289 703 C HA 0.225 4.684 4.460 -0.002 0.000 0.391 703 C C 0.621 175.852 174.990 0.401 0.000 1.304 703 C CA 0.050 59.252 59.018 0.307 0.000 1.679 703 C CB -2.488 25.435 27.740 0.306 0.000 1.885 703 C HN 0.421 nan 8.230 nan 0.000 0.587 704 H N 0.000 119.177 119.070 0.178 0.000 2.539 704 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 704 H CA 0.000 56.130 56.048 0.137 0.000 1.023 704 H CB 0.000 29.835 29.762 0.121 0.000 1.292 704 H HN 0.000 nan 8.280 nan 0.000 0.496