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 1jvg_1_B DATA FIRST_RESID 2 DATA SEQUENCE NINDLKLTLS KAGQEHLLRF WNELEEAQQV ELYAELQAMN FEELNFFFQK DATA SEQUENCE AIEGFXXXXX XXNVDARMEP VPREVLGSAT RDQDQLQAWE SEGLFQISQN DATA SEQUENCE KVAVLLLAGG QXXXXXXAYP KGMYDVGLPS RKTLFQIQAE RILKLQQVAE DATA SEQUENCE KYYGNKCIIP WYIMTSGRTM ESTKEFFTKH KYFGLKKENV IFFQQGMLPA DATA SEQUENCE MSFDGKIILE EKNKVSMAPD GNGGLYRALA AQNIVEDMEQ RGIWSIHVYC DATA SEQUENCE VDNILVKVAD PRFIGFCIQK GADCGAKVVE KTNPTEPVGV VCRVDGVYQV DATA SEQUENCE VEYSEISLAT AQKRSSDGRL LFNAGNIANH FFTVPFLRDV VNVYEPQLQH DATA SEQUENCE HVAQKKIPYV DTQGQLIKPD KPNGIKMEKF VFDIFQFAKK FVVYEVLRED DATA SEQUENCE EFSPLKNADS QNGKDNPTTA RHALMSLHHC WVLNAGGHFI DENGSRLPAI DATA SEQUENCE PRXXXXXXXX XXXXXXXXXX XXXXXVPIQC EISPLISYAG EGLESYVADK DATA SEQUENCE EFHAPLIIDE NGVHEL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.548 175.510 0.063 0.000 1.280 2 N CA 0.000 53.064 53.050 0.023 0.000 0.885 2 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 I N -0.074 120.506 120.570 0.017 0.000 4.018 3 I HA 0.202 4.369 4.170 -0.004 0.000 0.337 3 I C 1.053 177.149 176.117 -0.036 0.000 1.327 3 I CA 0.207 61.534 61.300 0.046 0.000 1.100 3 I CB -0.024 37.959 38.000 -0.028 0.000 1.025 3 I HN 0.449 nan 8.210 nan 0.000 0.396 4 N N 0.987 119.669 118.700 -0.030 0.000 2.356 4 N HA -0.089 4.649 4.740 -0.004 0.000 0.178 4 N C 1.298 176.768 175.510 -0.067 0.000 1.075 4 N CA 0.738 53.749 53.050 -0.065 0.000 0.889 4 N CB 0.301 38.763 38.487 -0.041 0.000 0.999 4 N HN 0.112 nan 8.380 nan 0.000 0.464 5 D N 0.482 120.862 120.400 -0.034 0.000 2.224 5 D HA -0.117 4.520 4.640 -0.004 0.000 0.205 5 D C 1.830 178.080 176.300 -0.084 0.000 0.965 5 D CA 0.354 54.329 54.000 -0.042 0.000 0.852 5 D CB 0.023 40.818 40.800 -0.008 0.000 0.947 5 D HN 0.331 nan 8.370 nan 0.000 0.494 6 L N 0.609 121.773 121.223 -0.098 0.000 2.093 6 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 6 L C 2.241 178.959 176.870 -0.255 0.000 1.085 6 L CA 1.205 55.930 54.840 -0.190 0.000 0.755 6 L CB 0.029 41.963 42.059 -0.208 0.000 0.904 6 L HN -0.101 nan 8.230 nan 0.000 0.435 7 K N -0.593 119.671 120.400 -0.227 0.000 2.097 7 K HA -0.203 4.114 4.320 -0.004 0.000 0.205 7 K C 1.912 178.401 176.600 -0.184 0.000 1.050 7 K CA 1.164 57.315 56.287 -0.227 0.000 0.938 7 K CB -0.130 32.250 32.500 -0.200 0.000 0.718 7 K HN 0.163 nan 8.250 nan 0.000 0.442 8 L N 1.060 122.195 121.223 -0.146 0.000 2.056 8 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 8 L C 1.942 178.731 176.870 -0.136 0.000 1.078 8 L CA 1.921 56.691 54.840 -0.117 0.000 0.749 8 L CB -0.699 41.309 42.059 -0.085 0.000 0.901 8 L HN 0.040 nan 8.230 nan 0.000 0.433 9 T N 0.066 114.521 114.554 -0.164 0.000 2.777 9 T HA -0.136 4.212 4.350 -0.004 0.000 0.266 9 T C 1.982 176.512 174.700 -0.283 0.000 1.040 9 T CA 1.789 63.778 62.100 -0.185 0.000 1.141 9 T CB -0.374 68.388 68.868 -0.178 0.000 0.868 9 T HN 0.297 nan 8.240 nan 0.000 0.444 10 L N 0.936 121.920 121.223 -0.398 0.000 2.083 10 L HA -0.093 4.245 4.340 -0.004 0.000 0.209 10 L C 2.720 179.432 176.870 -0.263 0.000 1.083 10 L CA 1.004 55.559 54.840 -0.474 0.000 0.752 10 L CB -0.491 41.280 42.059 -0.480 0.000 0.899 10 L HN 0.249 nan 8.230 nan 0.000 0.433 11 S N -0.503 115.082 115.700 -0.190 0.000 2.436 11 S HA -0.107 4.360 4.470 -0.004 0.000 0.228 11 S C 2.362 176.907 174.600 -0.091 0.000 1.014 11 S CA 1.240 59.368 58.200 -0.119 0.000 0.950 11 S CB -0.159 62.980 63.200 -0.102 0.000 0.784 11 S HN 0.504 nan 8.310 nan 0.000 0.504 12 K N 1.072 121.412 120.400 -0.100 0.000 2.217 12 K HA 0.357 4.675 4.320 -0.004 0.000 0.202 12 K C 1.824 178.395 176.600 -0.049 0.000 1.051 12 K CA 1.214 57.461 56.287 -0.067 0.000 0.952 12 K CB -0.791 31.670 32.500 -0.066 0.000 0.736 12 K HN 0.440 nan 8.250 nan 0.000 0.453 13 A N -0.955 121.828 122.820 -0.062 0.000 2.348 13 A HA 0.495 4.812 4.320 -0.004 0.000 0.224 13 A C 1.816 179.392 177.584 -0.013 0.000 1.227 13 A CA 0.928 52.954 52.037 -0.017 0.000 0.885 13 A CB -0.340 18.675 19.000 0.024 0.000 0.933 13 A HN 1.481 nan 8.150 nan 0.000 0.506 14 G N -0.891 107.889 108.800 -0.034 0.000 2.176 14 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.252 14 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.252 14 G C 0.287 175.204 174.900 0.027 0.000 1.024 14 G CA 0.729 45.822 45.100 -0.012 0.000 0.755 14 G HN 0.476 nan 8.290 nan 0.000 0.507 15 Q N 0.029 119.821 119.800 -0.014 0.000 2.141 15 Q HA 0.253 4.590 4.340 -0.004 0.000 0.248 15 Q C 2.032 177.925 176.000 -0.178 0.000 0.834 15 Q CA 0.551 56.355 55.803 0.001 0.000 1.096 15 Q CB 0.227 28.952 28.738 -0.021 0.000 1.189 15 Q HN 0.636 nan 8.270 nan 0.000 0.471 16 E N -0.133 120.009 120.200 -0.096 0.000 2.153 16 E HA -0.268 4.080 4.350 -0.004 0.000 0.194 16 E C 1.228 177.746 176.600 -0.137 0.000 0.988 16 E CA 1.579 57.891 56.400 -0.146 0.000 0.811 16 E CB -0.630 29.016 29.700 -0.091 0.000 0.746 16 E HN 0.682 nan 8.360 nan 0.000 0.466 17 H N 1.281 120.312 119.070 -0.065 0.000 2.518 17 H HA -0.049 4.504 4.556 -0.004 0.000 0.294 17 H C 1.998 177.332 175.328 0.010 0.000 1.083 17 H CA 1.028 57.056 56.048 -0.034 0.000 1.264 17 H CB -0.778 28.974 29.762 -0.016 0.000 1.370 17 H HN 0.196 nan 8.280 nan 0.000 0.560 18 L N 0.471 121.341 121.223 -0.588 0.000 2.353 18 L HA -0.035 4.302 4.340 -0.004 0.000 0.220 18 L C 1.265 178.103 176.870 -0.054 0.000 1.133 18 L CA 0.602 55.253 54.840 -0.315 0.000 0.798 18 L CB -0.027 41.850 42.059 -0.302 0.000 0.922 18 L HN 0.205 nan 8.230 nan 0.000 0.445 19 L N -0.383 120.798 121.223 -0.070 0.000 3.030 19 L HA 0.202 4.539 4.340 -0.004 0.000 0.252 19 L C 1.381 178.279 176.870 0.047 0.000 1.316 19 L CA -0.063 54.790 54.840 0.021 0.000 0.975 19 L CB 0.356 42.331 42.059 -0.141 0.000 1.357 19 L HN 0.063 nan 8.230 nan 0.000 0.534 20 R N -0.079 120.440 120.500 0.031 0.000 2.237 20 R HA 0.126 4.464 4.340 -0.004 0.000 0.195 20 R C 0.819 176.922 176.300 -0.328 0.000 0.956 20 R CA 0.761 56.743 56.100 -0.197 0.000 1.029 20 R CB 0.356 30.432 30.300 -0.374 0.000 0.972 20 R HN 0.293 nan 8.270 nan 0.000 0.493 21 F N -1.034 118.995 119.950 0.132 0.000 2.639 21 F HA 0.125 4.650 4.527 -0.004 0.000 0.302 21 F C 1.394 177.278 175.800 0.140 0.000 1.097 21 F CA -0.777 57.288 58.000 0.109 0.000 1.294 21 F CB -0.063 38.981 39.000 0.074 0.000 1.027 21 F HN 0.136 nan 8.300 nan 0.000 0.550 22 W N 1.872 123.246 121.300 0.123 0.000 2.342 22 W HA -0.225 4.433 4.660 -0.004 0.000 0.297 22 W C 0.921 177.478 176.519 0.062 0.000 1.213 22 W CA 1.900 59.294 57.345 0.083 0.000 1.251 22 W CB -0.308 29.180 29.460 0.046 0.000 1.136 22 W HN 0.146 nan 8.180 nan 0.000 0.526 23 N N 0.036 118.812 118.700 0.125 0.000 2.515 23 N HA -0.106 4.631 4.740 -0.004 0.000 0.185 23 N C 0.710 176.206 175.510 -0.024 0.000 1.109 23 N CA 0.697 53.756 53.050 0.015 0.000 0.903 23 N CB -0.043 38.486 38.487 0.070 0.000 0.969 23 N HN 0.324 nan 8.380 nan 0.000 0.450 24 E N 0.143 120.351 120.200 0.014 0.000 2.526 24 E HA 0.163 4.510 4.350 -0.004 0.000 0.208 24 E C -0.316 176.266 176.600 -0.031 0.000 0.997 24 E CA -0.030 56.383 56.400 0.022 0.000 0.961 24 E CB 0.768 30.538 29.700 0.117 0.000 1.030 24 E HN 0.241 nan 8.360 nan 0.000 0.483 25 L N 2.042 123.195 121.223 -0.116 0.000 2.322 25 L HA 0.300 4.637 4.340 -0.004 0.000 0.279 25 L C 0.580 177.311 176.870 -0.231 0.000 1.036 25 L CA -0.697 54.041 54.840 -0.170 0.000 0.807 25 L CB 1.307 43.236 42.059 -0.216 0.000 1.226 25 L HN 0.009 nan 8.230 nan 0.000 0.433 26 E N 1.472 121.575 120.200 -0.163 0.000 2.397 26 E HA 0.035 4.382 4.350 -0.004 0.000 0.254 26 E C 0.379 176.869 176.600 -0.183 0.000 1.231 26 E CA -0.690 55.623 56.400 -0.146 0.000 0.954 26 E CB 0.942 30.586 29.700 -0.092 0.000 1.024 26 E HN 0.491 nan 8.360 nan 0.000 0.481 27 E N 0.591 120.707 120.200 -0.141 0.000 2.038 27 E HA -0.265 4.083 4.350 -0.004 0.000 0.195 27 E C 2.010 178.552 176.600 -0.096 0.000 1.000 27 E CA 1.577 57.900 56.400 -0.128 0.000 0.803 27 E CB -0.384 29.267 29.700 -0.081 0.000 0.750 27 E HN 0.610 nan 8.360 nan 0.000 0.448 28 A N 1.718 124.499 122.820 -0.065 0.000 1.883 28 A HA -0.245 4.073 4.320 -0.004 0.000 0.217 28 A C 2.118 179.685 177.584 -0.029 0.000 1.186 28 A CA 1.649 53.666 52.037 -0.035 0.000 0.624 28 A CB -0.438 18.545 19.000 -0.028 0.000 0.822 28 A HN 0.161 nan 8.150 nan 0.000 0.444 29 Q N -0.120 119.646 119.800 -0.057 0.000 2.050 29 Q HA -0.216 4.121 4.340 -0.004 0.000 0.202 29 Q C 2.108 178.088 176.000 -0.032 0.000 0.980 29 Q CA 1.897 57.674 55.803 -0.044 0.000 0.840 29 Q CB -0.728 27.968 28.738 -0.071 0.000 0.898 29 Q HN 0.852 nan 8.270 nan 0.000 0.424 30 Q N 0.027 119.731 119.800 -0.160 0.000 2.170 30 Q HA -0.080 4.257 4.340 -0.004 0.000 0.203 30 Q C 2.156 178.267 176.000 0.185 0.000 0.976 30 Q CA 1.256 56.911 55.803 -0.247 0.000 0.858 30 Q CB -0.130 28.101 28.738 -0.845 0.000 0.907 30 Q HN 0.179 nan 8.270 nan 0.000 0.433 31 V N 0.641 120.620 119.914 0.108 0.000 2.719 31 V HA -0.177 3.941 4.120 -0.004 0.000 0.252 31 V C 1.519 177.738 176.094 0.209 0.000 1.065 31 V CA 1.503 63.907 62.300 0.173 0.000 1.086 31 V CB -0.001 31.864 31.823 0.070 0.000 0.700 31 V HN 0.304 nan 8.190 nan 0.000 0.467 32 E N -0.345 119.942 120.200 0.145 0.000 2.152 32 E HA -0.168 4.179 4.350 -0.004 0.000 0.192 32 E C 1.952 178.645 176.600 0.156 0.000 0.983 32 E CA 1.339 57.814 56.400 0.124 0.000 0.818 32 E CB -0.059 29.685 29.700 0.073 0.000 0.758 32 E HN 0.517 nan 8.360 nan 0.000 0.467 33 L N -0.084 121.265 121.223 0.210 0.000 2.131 33 L HA -0.094 4.243 4.340 -0.004 0.000 0.206 33 L C 2.136 179.154 176.870 0.245 0.000 1.087 33 L CA 1.418 56.395 54.840 0.227 0.000 0.767 33 L CB -0.457 41.783 42.059 0.302 0.000 0.917 33 L HN 0.093 nan 8.230 nan 0.000 0.441 34 Y N 0.484 120.921 120.300 0.228 0.000 2.128 34 Y HA -0.269 4.278 4.550 -0.004 0.000 0.284 34 Y C 2.387 178.349 175.900 0.103 0.000 1.154 34 Y CA 2.115 60.310 58.100 0.159 0.000 1.149 34 Y CB -0.469 38.112 38.460 0.203 0.000 0.976 34 Y HN 0.248 nan 8.280 nan 0.000 0.505 35 A N -0.236 122.719 122.820 0.225 0.000 2.015 35 A HA -0.197 4.120 4.320 -0.004 0.000 0.219 35 A C 2.191 179.788 177.584 0.022 0.000 1.163 35 A CA 1.718 53.826 52.037 0.119 0.000 0.646 35 A CB -0.766 18.329 19.000 0.158 0.000 0.806 35 A HN 0.685 nan 8.150 nan 0.000 0.448 36 E N -0.121 120.102 120.200 0.038 0.000 2.112 36 E HA -0.057 4.290 4.350 -0.004 0.000 0.190 36 E C 1.776 178.375 176.600 -0.002 0.000 0.979 36 E CA 0.657 57.069 56.400 0.021 0.000 0.814 36 E CB -0.122 29.606 29.700 0.047 0.000 0.762 36 E HN 0.643 nan 8.360 nan 0.000 0.460 37 L N 0.522 121.744 121.223 -0.002 0.000 2.179 37 L HA -0.077 4.261 4.340 -0.004 0.000 0.208 37 L C 2.607 179.505 176.870 0.046 0.000 1.096 37 L CA 0.409 55.303 54.840 0.090 0.000 0.779 37 L CB -0.392 41.702 42.059 0.059 0.000 0.922 37 L HN 0.122 nan 8.230 nan 0.000 0.443 38 Q N 0.648 120.348 119.800 -0.167 0.000 2.124 38 Q HA -0.089 4.248 4.340 -0.004 0.000 0.202 38 Q C 2.158 178.118 176.000 -0.067 0.000 0.977 38 Q CA 1.565 57.265 55.803 -0.172 0.000 0.850 38 Q CB -0.223 28.331 28.738 -0.307 0.000 0.901 38 Q HN 0.486 nan 8.270 nan 0.000 0.429 39 A N -0.155 122.625 122.820 -0.066 0.000 2.261 39 A HA 0.119 4.436 4.320 -0.004 0.000 0.208 39 A C 0.687 178.208 177.584 -0.105 0.000 1.223 39 A CA 0.162 52.165 52.037 -0.057 0.000 0.833 39 A CB -0.254 18.725 19.000 -0.034 0.000 0.830 39 A HN 0.201 nan 8.150 nan 0.000 0.483 40 M N -0.063 119.429 119.600 -0.179 0.000 2.436 40 M HA 0.279 4.757 4.480 -0.004 0.000 0.331 40 M C -0.330 175.708 176.300 -0.437 0.000 1.135 40 M CA -0.567 54.485 55.300 -0.414 0.000 0.987 40 M CB 1.546 33.669 32.600 -0.796 0.000 1.687 40 M HN 0.111 nan 8.290 nan 0.000 0.445 41 N N 2.211 120.682 118.700 -0.383 0.000 2.817 41 N HA 0.218 4.955 4.740 -0.004 0.000 0.234 41 N C -0.095 175.259 175.510 -0.260 0.000 1.066 41 N CA -0.070 52.851 53.050 -0.215 0.000 0.926 41 N CB 0.254 38.658 38.487 -0.138 0.000 1.176 41 N HN 0.516 nan 8.380 nan 0.000 0.506 42 F N 0.910 120.815 119.950 -0.075 0.000 2.161 42 F HA -0.120 4.405 4.527 -0.004 0.000 0.300 42 F C 2.346 178.102 175.800 -0.073 0.000 1.089 42 F CA 0.941 58.898 58.000 -0.072 0.000 1.282 42 F CB -0.077 38.878 39.000 -0.075 0.000 1.010 42 F HN 0.482 nan 8.300 nan 0.000 0.485 43 E N 0.593 120.849 120.200 0.095 0.000 2.077 43 E HA -0.285 4.062 4.350 -0.004 0.000 0.193 43 E C 2.206 178.781 176.600 -0.043 0.000 0.989 43 E CA 1.484 57.896 56.400 0.020 0.000 0.800 43 E CB -0.170 29.525 29.700 -0.009 0.000 0.746 43 E HN 0.595 nan 8.360 nan 0.000 0.452 44 E N 0.233 120.353 120.200 -0.133 0.000 2.107 44 E HA -0.157 4.190 4.350 -0.004 0.000 0.191 44 E C 2.284 178.608 176.600 -0.460 0.000 0.982 44 E CA 0.577 56.794 56.400 -0.305 0.000 0.809 44 E CB -0.035 29.424 29.700 -0.402 0.000 0.756 44 E HN 0.310 nan 8.360 nan 0.000 0.459 45 L N 0.756 121.817 121.223 -0.270 0.000 2.083 45 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 45 L C 2.188 179.070 176.870 0.021 0.000 1.083 45 L CA 1.472 56.243 54.840 -0.114 0.000 0.752 45 L CB -0.508 41.498 42.059 -0.089 0.000 0.899 45 L HN 0.228 nan 8.230 nan 0.000 0.433 46 N N -0.474 118.251 118.700 0.043 0.000 2.120 46 N HA -0.235 4.503 4.740 -0.004 0.000 0.188 46 N C 1.784 177.404 175.510 0.184 0.000 1.024 46 N CA 1.100 54.218 53.050 0.113 0.000 0.852 46 N CB -0.173 38.370 38.487 0.093 0.000 1.003 46 N HN 0.163 nan 8.380 nan 0.000 0.424 47 F N 1.380 121.311 119.950 -0.031 0.000 2.126 47 F HA -0.165 4.360 4.527 -0.004 0.000 0.299 47 F C 1.615 177.483 175.800 0.113 0.000 1.096 47 F CA 1.238 59.232 58.000 -0.010 0.000 1.255 47 F CB -0.445 38.484 39.000 -0.119 0.000 0.997 47 F HN -0.058 nan 8.300 nan 0.000 0.479 48 F N -0.221 119.602 119.950 -0.211 0.000 2.075 48 F HA -0.169 4.355 4.527 -0.004 0.000 0.297 48 F C 2.449 178.074 175.800 -0.291 0.000 1.113 48 F CA 1.314 59.079 58.000 -0.391 0.000 1.218 48 F CB -1.830 36.953 39.000 -0.362 0.000 0.984 48 F HN 0.113 nan 8.300 nan 0.000 0.472 49 F N 1.099 121.025 119.950 -0.040 0.000 2.095 49 F HA -0.257 4.267 4.527 -0.005 0.000 0.298 49 F C 2.745 178.495 175.800 -0.084 0.000 1.104 49 F CA 2.096 60.044 58.000 -0.086 0.000 1.232 49 F CB -0.681 38.282 39.000 -0.063 0.000 0.987 49 F HN 0.019 nan 8.300 nan 0.000 0.475 50 Q N 1.139 120.985 119.800 0.078 0.000 2.029 50 Q HA -0.300 4.038 4.340 -0.004 0.000 0.209 50 Q C 2.205 178.124 176.000 -0.135 0.000 0.999 50 Q CA 2.413 58.222 55.803 0.011 0.000 0.857 50 Q CB -0.456 28.353 28.738 0.120 0.000 0.926 50 Q HN 0.479 nan 8.270 nan 0.000 0.415 51 K N -0.181 120.106 120.400 -0.187 0.000 2.002 51 K HA -0.100 4.218 4.320 -0.004 0.000 0.209 51 K C 2.224 178.703 176.600 -0.201 0.000 1.048 51 K CA 1.257 57.429 56.287 -0.192 0.000 0.930 51 K CB -0.269 32.064 32.500 -0.278 0.000 0.714 51 K HN 0.326 nan 8.250 nan 0.000 0.438 52 A N 1.349 124.014 122.820 -0.259 0.000 1.865 52 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 52 A C 2.120 179.539 177.584 -0.276 0.000 1.191 52 A CA 1.575 53.459 52.037 -0.256 0.000 0.623 52 A CB -0.602 18.225 19.000 -0.289 0.000 0.826 52 A HN 0.314 nan 8.150 nan 0.000 0.444 53 I N 0.458 120.705 120.570 -0.539 0.000 2.454 53 I HA -0.191 3.976 4.170 -0.004 0.000 0.254 53 I C 2.028 178.038 176.117 -0.179 0.000 1.156 53 I CA 1.473 62.433 61.300 -0.567 0.000 1.433 53 I CB -0.430 36.975 38.000 -0.991 0.000 1.082 53 I HN 0.432 nan 8.210 nan 0.000 0.432 54 E N 0.243 120.361 120.200 -0.137 0.000 2.219 54 E HA -0.176 4.171 4.350 -0.004 0.000 0.198 54 E C 1.641 178.261 176.600 0.033 0.000 0.998 54 E CA 1.008 57.386 56.400 -0.036 0.000 0.818 54 E CB -0.492 29.182 29.700 -0.044 0.000 0.741 54 E HN 0.637 nan 8.360 nan 0.000 0.477 55 G N 0.182 109.020 108.800 0.063 0.000 3.375 55 G HA2 0.194 4.151 3.960 -0.004 0.000 0.247 55 G HA3 0.194 4.151 3.960 -0.004 0.000 0.247 55 G C -0.282 174.731 174.900 0.188 0.000 1.343 55 G CA -0.063 45.088 45.100 0.084 0.000 1.368 55 G HN -0.030 nan 8.290 nan 0.000 0.549 65 V N 0.706 120.593 119.914 -0.045 0.000 2.490 65 V HA -0.207 3.910 4.120 -0.004 0.000 0.250 65 V C 1.813 177.867 176.094 -0.066 0.000 1.061 65 V CA 1.925 64.194 62.300 -0.053 0.000 1.064 65 V CB -0.630 31.159 31.823 -0.057 0.000 0.670 65 V HN 0.688 nan 8.190 nan 0.000 0.461 66 D N 0.831 121.189 120.400 -0.071 0.000 2.133 66 D HA -0.207 4.430 4.640 -0.004 0.000 0.195 66 D C 2.230 178.503 176.300 -0.045 0.000 0.997 66 D CA 1.875 55.823 54.000 -0.085 0.000 0.840 66 D CB -0.032 40.728 40.800 -0.067 0.000 0.947 66 D HN 0.506 nan 8.370 nan 0.000 0.452 67 A N 0.928 123.734 122.820 -0.022 0.000 1.969 67 A HA -0.118 4.199 4.320 -0.004 0.000 0.218 67 A C 2.385 179.975 177.584 0.010 0.000 1.169 67 A CA 2.058 54.096 52.037 0.001 0.000 0.635 67 A CB -0.660 18.339 19.000 -0.002 0.000 0.810 67 A HN 0.309 nan 8.150 nan 0.000 0.445 68 R N -0.813 119.683 120.500 -0.007 0.000 2.275 68 R HA 0.422 4.760 4.340 -0.004 0.000 0.199 68 R C 1.038 177.345 176.300 0.013 0.000 0.989 68 R CA 0.805 56.903 56.100 -0.003 0.000 1.016 68 R CB -0.950 29.338 30.300 -0.021 0.000 0.918 68 R HN 0.631 nan 8.270 nan 0.000 0.473 69 M N 1.735 121.342 119.600 0.012 0.000 2.252 69 M HA 0.131 4.608 4.480 -0.004 0.000 0.348 69 M C -0.506 175.960 176.300 0.278 0.000 1.334 69 M CA 0.906 56.243 55.300 0.060 0.000 1.071 69 M CB 0.773 33.265 32.600 -0.180 0.000 1.763 69 M HN 0.369 nan 8.290 nan 0.000 0.452 70 E N 4.078 124.450 120.200 0.286 0.000 2.266 70 E HA 0.449 4.796 4.350 -0.004 0.000 0.268 70 E C -2.443 174.305 176.600 0.247 0.000 0.879 70 E CA -2.067 54.463 56.400 0.218 0.000 0.762 70 E CB 1.829 31.570 29.700 0.068 0.000 1.199 70 E HN 0.305 nan 8.360 nan 0.000 0.422 71 P HA -0.046 nan 4.420 nan 0.000 0.270 71 P C -0.683 176.654 177.300 0.062 0.000 1.227 71 P CA -0.266 62.741 63.100 -0.155 0.000 0.788 71 P CB 0.453 31.979 31.700 -0.290 0.000 0.926 72 V N 3.845 123.825 119.914 0.109 0.000 2.470 72 V HA 0.144 4.261 4.120 -0.004 0.000 0.276 72 V C -1.516 174.662 176.094 0.139 0.000 1.040 72 V CA -1.058 61.371 62.300 0.215 0.000 1.008 72 V CB 0.040 31.982 31.823 0.199 0.000 0.990 72 V HN 0.624 nan 8.190 nan 0.000 0.477 73 P HA 0.206 nan 4.420 nan 0.000 0.271 73 P C 0.770 178.125 177.300 0.091 0.000 1.216 73 P CA -0.255 62.914 63.100 0.115 0.000 0.776 73 P CB 0.709 32.494 31.700 0.142 0.000 0.881 74 R N 3.166 123.700 120.500 0.057 0.000 2.200 74 R HA -0.182 4.155 4.340 -0.004 0.000 0.234 74 R C 1.930 178.265 176.300 0.057 0.000 1.127 74 R CA 2.309 58.437 56.100 0.047 0.000 0.989 74 R CB -1.731 28.589 30.300 0.033 0.000 0.869 74 R HN 0.818 nan 8.270 nan 0.000 0.459 75 E N 0.427 120.666 120.200 0.064 0.000 2.153 75 E HA -0.126 4.222 4.350 -0.004 0.000 0.194 75 E C 1.672 178.300 176.600 0.046 0.000 0.988 75 E CA 1.683 58.117 56.400 0.058 0.000 0.811 75 E CB -0.257 29.480 29.700 0.062 0.000 0.746 75 E HN 0.544 nan 8.360 nan 0.000 0.466 76 V N -1.177 118.762 119.914 0.042 0.000 3.578 76 V HA 0.262 4.380 4.120 -0.004 0.000 0.290 76 V C 0.552 176.647 176.094 0.002 0.000 1.376 76 V CA -0.524 61.761 62.300 -0.025 0.000 1.083 76 V CB -0.102 31.654 31.823 -0.112 0.000 0.911 76 V HN 0.103 nan 8.190 nan 0.000 0.433 77 L N 3.150 124.403 121.223 0.049 0.000 2.278 77 L HA 0.815 5.153 4.340 -0.004 0.000 0.287 77 L C 0.679 177.613 176.870 0.108 0.000 1.072 77 L CA 0.359 55.230 54.840 0.052 0.000 0.819 77 L CB 0.418 42.491 42.059 0.022 0.000 1.176 77 L HN 0.286 nan 8.230 nan 0.000 0.435 78 G N 2.397 111.255 108.800 0.097 0.000 2.410 78 G HA2 0.547 4.504 3.960 -0.004 0.000 0.330 78 G HA3 0.547 4.504 3.960 -0.004 0.000 0.330 78 G C -1.238 173.518 174.900 -0.239 0.000 1.142 78 G CA -0.441 44.651 45.100 -0.013 0.000 0.902 78 G HN 0.580 nan 8.290 nan 0.000 0.491 79 S N -0.350 115.263 115.700 -0.145 0.000 2.677 79 S HA 0.509 4.976 4.470 -0.004 0.000 0.283 79 S C 0.996 175.496 174.600 -0.167 0.000 1.159 79 S CA 0.204 58.254 58.200 -0.250 0.000 1.001 79 S CB 1.345 64.473 63.200 -0.119 0.000 1.032 79 S HN 1.204 nan 8.310 nan 0.000 0.487 80 A N 3.817 126.420 122.820 -0.362 0.000 2.125 80 A HA 0.043 4.360 4.320 -0.004 0.000 0.219 80 A C 1.764 179.324 177.584 -0.039 0.000 1.156 80 A CA 2.102 54.068 52.037 -0.118 0.000 0.671 80 A CB -0.738 18.153 19.000 -0.182 0.000 0.794 80 A HN 0.767 nan 8.150 nan 0.000 0.459 81 T N -0.789 113.720 114.554 -0.075 0.000 2.898 81 T HA 0.007 4.354 4.350 -0.004 0.000 0.241 81 T C 2.029 176.714 174.700 -0.025 0.000 1.024 81 T CA 0.987 63.062 62.100 -0.042 0.000 1.174 81 T CB -0.166 68.671 68.868 -0.051 0.000 0.873 81 T HN 0.489 nan 8.240 nan 0.000 0.422 82 R N 1.491 121.975 120.500 -0.027 0.000 2.152 82 R HA -0.002 4.336 4.340 -0.004 0.000 0.232 82 R C 0.654 176.958 176.300 0.005 0.000 1.117 82 R CA 1.093 57.187 56.100 -0.010 0.000 0.981 82 R CB -0.034 30.262 30.300 -0.008 0.000 0.870 82 R HN 0.318 nan 8.270 nan 0.000 0.451 83 D N 0.562 120.979 120.400 0.028 0.000 2.615 83 D HA -0.033 4.604 4.640 -0.004 0.000 0.236 83 D C 0.984 177.260 176.300 -0.040 0.000 1.233 83 D CA 0.078 54.097 54.000 0.031 0.000 0.829 83 D CB 0.449 41.358 40.800 0.181 0.000 1.024 83 D HN 0.402 nan 8.370 nan 0.000 0.490 84 Q N -0.542 119.240 119.800 -0.030 0.000 2.515 84 Q HA -0.147 4.190 4.340 -0.004 0.000 0.215 84 Q C 1.097 177.039 176.000 -0.098 0.000 0.983 84 Q CA 1.562 57.340 55.803 -0.043 0.000 0.905 84 Q CB -0.682 28.043 28.738 -0.021 0.000 0.961 84 Q HN 0.266 nan 8.270 nan 0.000 0.503 85 D N 1.551 121.877 120.400 -0.125 0.000 2.317 85 D HA -0.067 4.570 4.640 -0.004 0.000 0.211 85 D C 1.603 177.754 176.300 -0.249 0.000 0.966 85 D CA 0.801 54.714 54.000 -0.146 0.000 0.876 85 D CB -0.196 40.536 40.800 -0.114 0.000 0.927 85 D HN 0.561 nan 8.370 nan 0.000 0.519 86 Q N -1.014 118.538 119.800 -0.413 0.000 2.281 86 Q HA 0.315 4.652 4.340 -0.004 0.000 0.215 86 Q C 2.157 177.687 176.000 -0.784 0.000 0.867 86 Q CA -0.289 55.057 55.803 -0.762 0.000 0.940 86 Q CB 0.703 28.644 28.738 -1.328 0.000 1.111 86 Q HN 0.473 nan 8.270 nan 0.000 0.513 87 L N 0.666 121.665 121.223 -0.373 0.000 2.021 87 L HA -0.303 4.035 4.340 -0.004 0.000 0.215 87 L C 2.528 179.372 176.870 -0.043 0.000 1.074 87 L CA 1.526 56.326 54.840 -0.067 0.000 0.760 87 L CB -0.423 41.652 42.059 0.027 0.000 0.889 87 L HN 0.272 nan 8.230 nan 0.000 0.433 88 Q N 0.051 119.791 119.800 -0.100 0.000 2.096 88 Q HA -0.187 4.151 4.340 -0.004 0.000 0.204 88 Q C 2.169 178.128 176.000 -0.070 0.000 0.982 88 Q CA 2.174 57.936 55.803 -0.069 0.000 0.850 88 Q CB -0.308 28.380 28.738 -0.084 0.000 0.901 88 Q HN 0.459 nan 8.270 nan 0.000 0.422 89 A N -0.531 122.200 122.820 -0.148 0.000 1.877 89 A HA -0.166 4.151 4.320 -0.004 0.000 0.216 89 A C 1.837 179.449 177.584 0.048 0.000 1.186 89 A CA 1.500 53.470 52.037 -0.112 0.000 0.620 89 A CB -1.190 17.680 19.000 -0.218 0.000 0.822 89 A HN 0.606 nan 8.150 nan 0.000 0.443 90 W N -0.072 121.233 121.300 0.008 0.000 2.355 90 W HA -0.103 4.554 4.660 -0.005 0.000 0.309 90 W C 2.274 178.789 176.519 -0.007 0.000 1.206 90 W CA 0.977 58.325 57.345 0.005 0.000 1.284 90 W CB -1.223 28.259 29.460 0.038 0.000 1.145 90 W HN 0.650 nan 8.180 nan 0.000 0.502 91 E N 0.759 121.100 120.200 0.235 0.000 2.085 91 E HA -0.217 4.130 4.350 -0.004 0.000 0.194 91 E C 2.225 178.875 176.600 0.083 0.000 0.994 91 E CA 2.562 59.039 56.400 0.128 0.000 0.801 91 E CB -0.131 29.623 29.700 0.089 0.000 0.743 91 E HN 0.142 nan 8.360 nan 0.000 0.453 92 S N 0.257 115.993 115.700 0.060 0.000 2.383 92 S HA -0.206 4.262 4.470 -0.004 0.000 0.227 92 S C 1.953 176.629 174.600 0.127 0.000 1.026 92 S CA 1.218 59.448 58.200 0.050 0.000 0.981 92 S CB -0.281 62.910 63.200 -0.015 0.000 0.818 92 S HN 0.265 nan 8.310 nan 0.000 0.472 93 E N 2.380 122.656 120.200 0.126 0.000 2.031 93 E HA -0.025 4.323 4.350 -0.004 0.000 0.193 93 E C 2.166 178.842 176.600 0.126 0.000 0.994 93 E CA 1.633 58.120 56.400 0.145 0.000 0.800 93 E CB -1.224 28.554 29.700 0.131 0.000 0.752 93 E HN 0.515 nan 8.360 nan 0.000 0.447 94 G N 0.409 109.258 108.800 0.082 0.000 2.432 94 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.219 94 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.219 94 G C 1.640 176.558 174.900 0.030 0.000 1.135 94 G CA 0.758 45.881 45.100 0.039 0.000 0.767 94 G HN 0.321 nan 8.290 nan 0.000 0.550 95 L N -0.901 120.360 121.223 0.063 0.000 2.156 95 L HA 0.108 4.445 4.340 -0.004 0.000 0.208 95 L C 2.465 179.323 176.870 -0.021 0.000 1.095 95 L CA 0.629 55.512 54.840 0.072 0.000 0.770 95 L CB -0.186 41.969 42.059 0.161 0.000 0.914 95 L HN 0.267 nan 8.230 nan 0.000 0.439 96 F N 0.151 119.972 119.950 -0.215 0.000 2.146 96 F HA -0.204 4.320 4.527 -0.004 0.000 0.298 96 F C 2.588 178.196 175.800 -0.320 0.000 1.096 96 F CA 1.349 59.033 58.000 -0.527 0.000 1.275 96 F CB -0.297 38.522 39.000 -0.301 0.000 1.008 96 F HN 0.052 nan 8.300 nan 0.000 0.480 97 Q N 0.693 120.317 119.800 -0.293 0.000 2.096 97 Q HA -0.203 4.134 4.340 -0.004 0.000 0.204 97 Q C 2.547 178.406 176.000 -0.235 0.000 0.982 97 Q CA 2.149 57.783 55.803 -0.283 0.000 0.850 97 Q CB -0.751 27.955 28.738 -0.052 0.000 0.901 97 Q HN 0.519 nan 8.270 nan 0.000 0.422 98 I N 1.045 121.525 120.570 -0.151 0.000 2.179 98 I HA -0.279 3.889 4.170 -0.004 0.000 0.242 98 I C 2.441 178.473 176.117 -0.141 0.000 1.088 98 I CA 1.510 62.752 61.300 -0.096 0.000 1.357 98 I CB -0.471 37.502 38.000 -0.046 0.000 1.051 98 I HN 0.193 nan 8.210 nan 0.000 0.409 99 S N 0.106 115.667 115.700 -0.231 0.000 2.442 99 S HA -0.163 4.305 4.470 -0.004 0.000 0.236 99 S C 1.683 176.128 174.600 -0.259 0.000 1.007 99 S CA 0.759 58.828 58.200 -0.218 0.000 0.965 99 S CB -0.238 62.768 63.200 -0.324 0.000 0.773 99 S HN 0.454 nan 8.310 nan 0.000 0.504 100 Q N 0.931 120.495 119.800 -0.392 0.000 2.280 100 Q HA 0.227 4.564 4.340 -0.004 0.000 0.202 100 Q C -0.330 175.564 176.000 -0.178 0.000 0.903 100 Q CA -0.114 55.480 55.803 -0.348 0.000 0.948 100 Q CB -0.309 28.087 28.738 -0.570 0.000 1.058 100 Q HN 0.562 nan 8.270 nan 0.000 0.493 101 N N 0.943 119.573 118.700 -0.117 0.000 2.735 101 N HA -0.177 4.560 4.740 -0.004 0.000 0.248 101 N C -0.289 175.216 175.510 -0.010 0.000 1.083 101 N CA 0.879 53.906 53.050 -0.039 0.000 0.703 101 N CB -1.001 37.475 38.487 -0.018 0.000 1.005 101 N HN 0.289 nan 8.380 nan 0.000 0.550 102 K N -0.724 119.661 120.400 -0.026 0.000 2.455 102 K HA 0.310 4.628 4.320 -0.004 0.000 0.206 102 K C -0.468 176.193 176.600 0.102 0.000 1.027 102 K CA 0.033 56.348 56.287 0.047 0.000 1.113 102 K CB 1.209 33.718 32.500 0.016 0.000 0.850 102 K HN -0.022 nan 8.250 nan 0.000 0.503 103 V N 1.118 121.080 119.914 0.080 0.000 2.531 103 V HA 0.669 4.786 4.120 -0.004 0.000 0.301 103 V C -0.714 175.464 176.094 0.141 0.000 1.034 103 V CA -1.000 61.366 62.300 0.110 0.000 0.865 103 V CB 1.592 33.468 31.823 0.089 0.000 0.995 103 V HN 0.179 nan 8.190 nan 0.000 0.424 104 A N 4.173 127.100 122.820 0.179 0.000 2.423 104 A HA 0.973 5.291 4.320 -0.004 0.000 0.304 104 A C -1.223 176.544 177.584 0.305 0.000 1.104 104 A CA -0.660 51.541 52.037 0.273 0.000 0.757 104 A CB 2.163 21.388 19.000 0.375 0.000 1.313 104 A HN 0.629 nan 8.150 nan 0.000 0.423 105 V N 1.002 121.155 119.914 0.398 0.000 2.680 105 V HA 0.586 4.703 4.120 -0.004 0.000 0.309 105 V C -0.792 175.646 176.094 0.573 0.000 1.052 105 V CA -0.478 62.081 62.300 0.431 0.000 0.908 105 V CB 1.726 33.752 31.823 0.338 0.000 1.001 105 V HN 0.781 nan 8.190 nan 0.000 0.431 106 L N 4.960 126.471 121.223 0.481 0.000 2.372 106 L HA 0.609 4.946 4.340 -0.004 0.000 0.273 106 L C -1.184 175.819 176.870 0.222 0.000 0.989 106 L CA -0.651 54.444 54.840 0.424 0.000 0.841 106 L CB 1.520 43.765 42.059 0.311 0.000 1.225 106 L HN 0.610 nan 8.230 nan 0.000 0.414 107 L N 5.783 127.103 121.223 0.161 0.000 2.292 107 L HA 0.459 4.796 4.340 -0.004 0.000 0.284 107 L C -0.923 175.841 176.870 -0.176 0.000 1.065 107 L CA 0.045 54.749 54.840 -0.226 0.000 0.806 107 L CB 1.271 43.350 42.059 0.032 0.000 1.175 107 L HN 0.510 nan 8.230 nan 0.000 0.431 108 L N 6.644 127.716 121.223 -0.252 0.000 2.282 108 L HA 0.514 4.852 4.340 -0.004 0.000 0.287 108 L C 0.571 177.352 176.870 -0.148 0.000 1.075 108 L CA -0.059 54.682 54.840 -0.165 0.000 0.839 108 L CB 0.771 42.751 42.059 -0.132 0.000 1.219 108 L HN 0.876 nan 8.230 nan 0.000 0.434 109 A N 2.136 124.885 122.820 -0.119 0.000 2.610 109 A HA 0.423 4.741 4.320 -0.004 0.000 0.290 109 A C 1.301 178.846 177.584 -0.065 0.000 1.001 109 A CA 0.095 52.092 52.037 -0.066 0.000 1.004 109 A CB 0.255 19.285 19.000 0.051 0.000 1.220 109 A HN 0.748 nan 8.150 nan 0.000 0.507 110 G N -0.172 108.570 108.800 -0.097 0.000 2.777 110 G HA2 0.366 4.324 3.960 -0.004 0.000 0.211 110 G HA3 0.366 4.324 3.960 -0.004 0.000 0.211 110 G C 0.794 175.658 174.900 -0.060 0.000 1.149 110 G CA 0.637 45.686 45.100 -0.086 0.000 0.785 110 G HN 0.745 nan 8.290 nan 0.000 0.536 111 G N -1.077 107.685 108.800 -0.065 0.000 2.476 111 G HA2 0.561 4.519 3.960 -0.004 0.000 0.269 111 G HA3 0.561 4.519 3.960 -0.004 0.000 0.269 111 G C -0.161 174.706 174.900 -0.055 0.000 1.195 111 G CA 0.610 45.677 45.100 -0.055 0.000 0.843 111 G HN 0.679 nan 8.290 nan 0.000 0.545 120 Y N -0.083 120.241 120.300 0.040 0.000 2.597 120 Y HA 0.825 5.372 4.550 -0.005 0.000 0.340 120 Y C -2.971 172.982 175.900 0.089 0.000 1.097 120 Y CA -2.826 55.296 58.100 0.037 0.000 1.037 120 Y CB 0.608 39.062 38.460 -0.009 0.000 1.305 120 Y HN 0.394 nan 8.280 nan 0.000 0.463 121 P HA -0.049 nan 4.420 nan 0.000 0.259 121 P C 0.266 177.500 177.300 -0.110 0.000 1.155 121 P CA 0.380 63.499 63.100 0.032 0.000 0.759 121 P CB 0.777 32.594 31.700 0.194 0.000 0.753 122 K N 3.869 124.134 120.400 -0.226 0.000 2.103 122 K HA -0.116 4.201 4.320 -0.004 0.000 0.207 122 K C 2.077 178.410 176.600 -0.445 0.000 1.048 122 K CA 2.084 58.092 56.287 -0.466 0.000 0.930 122 K CB -1.027 31.166 32.500 -0.511 0.000 0.716 122 K HN 0.596 nan 8.250 nan 0.000 0.444 123 G N -0.191 108.219 108.800 -0.650 0.000 2.498 123 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.219 123 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.219 123 G C 1.204 175.730 174.900 -0.623 0.000 1.119 123 G CA 0.775 45.109 45.100 -1.277 0.000 0.766 123 G HN 0.331 nan 8.290 nan 0.000 0.552 124 M N -0.341 119.127 119.600 -0.219 0.000 2.495 124 M HA 0.282 4.759 4.480 -0.004 0.000 0.237 124 M C -0.285 176.086 176.300 0.120 0.000 1.131 124 M CA -0.336 54.875 55.300 -0.147 0.000 1.032 124 M CB 0.357 32.812 32.600 -0.241 0.000 1.513 124 M HN 0.007 nan 8.290 nan 0.000 0.488 125 Y N 1.553 121.776 120.300 -0.128 0.000 2.526 125 Y HA -0.025 4.522 4.550 -0.005 0.000 0.330 125 Y C 0.545 176.451 175.900 0.009 0.000 1.156 125 Y CA -0.122 57.947 58.100 -0.052 0.000 1.419 125 Y CB 0.045 38.412 38.460 -0.155 0.000 1.250 125 Y HN -0.027 nan 8.280 nan 0.000 0.540 126 D N 3.425 123.908 120.400 0.139 0.000 2.443 126 D HA 0.152 4.790 4.640 -0.004 0.000 0.221 126 D C 0.413 176.762 176.300 0.082 0.000 1.097 126 D CA -0.082 53.981 54.000 0.105 0.000 0.865 126 D CB 1.048 41.900 40.800 0.087 0.000 1.034 126 D HN 0.385 nan 8.370 nan 0.000 0.511 127 V N 3.132 123.092 119.914 0.076 0.000 3.078 127 V HA 0.058 4.176 4.120 -0.004 0.000 0.265 127 V C 1.808 177.918 176.094 0.026 0.000 1.122 127 V CA 1.264 63.594 62.300 0.049 0.000 1.141 127 V CB -0.676 31.157 31.823 0.017 0.000 0.735 127 V HN 0.904 nan 8.190 nan 0.000 0.498 128 G N -0.122 108.695 108.800 0.029 0.000 2.130 128 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.216 128 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.216 128 G C -0.011 174.897 174.900 0.013 0.000 0.999 128 G CA -0.059 45.053 45.100 0.020 0.000 0.686 128 G HN 0.418 nan 8.290 nan 0.000 0.515 129 L N 0.485 121.716 121.223 0.014 0.000 2.473 129 L HA 0.227 4.565 4.340 -0.004 0.000 0.268 129 L C 0.232 177.115 176.870 0.022 0.000 1.215 129 L CA -1.265 53.579 54.840 0.007 0.000 0.823 129 L CB 0.473 42.536 42.059 0.006 0.000 1.099 129 L HN -0.010 nan 8.230 nan 0.000 0.483 130 P HA -0.166 nan 4.420 nan 0.000 0.219 130 P C 1.242 178.569 177.300 0.044 0.000 1.146 130 P CA 1.415 64.535 63.100 0.035 0.000 0.808 130 P CB 0.151 31.876 31.700 0.042 0.000 0.779 131 S N -0.807 114.924 115.700 0.050 0.000 2.496 131 S HA 0.019 4.486 4.470 -0.004 0.000 0.224 131 S C 1.189 175.828 174.600 0.065 0.000 0.996 131 S CA -0.113 58.122 58.200 0.059 0.000 0.927 131 S CB -0.785 62.456 63.200 0.069 0.000 0.774 131 S HN 0.027 nan 8.310 nan 0.000 0.524 132 R N 0.477 121.013 120.500 0.060 0.000 3.875 132 R HA -0.120 4.218 4.340 -0.004 0.000 0.321 132 R C -0.723 175.634 176.300 0.095 0.000 1.196 132 R CA 0.992 57.135 56.100 0.071 0.000 0.868 132 R CB -2.216 28.128 30.300 0.073 0.000 1.333 132 R HN 0.560 nan 8.270 nan 0.000 0.522 133 K N 1.272 121.723 120.400 0.086 0.000 2.258 133 K HA 0.124 4.442 4.320 -0.004 0.000 0.264 133 K C 1.113 177.769 176.600 0.094 0.000 1.007 133 K CA 0.615 56.959 56.287 0.095 0.000 0.941 133 K CB 0.513 33.053 32.500 0.067 0.000 0.966 133 K HN 0.168 nan 8.250 nan 0.000 0.480 134 T N -1.466 113.160 114.554 0.119 0.000 2.881 134 T HA 0.234 4.581 4.350 -0.004 0.000 0.278 134 T C 1.539 176.273 174.700 0.058 0.000 0.982 134 T CA -0.864 61.312 62.100 0.127 0.000 0.989 134 T CB 0.559 69.577 68.868 0.251 0.000 1.058 134 T HN 0.436 nan 8.240 nan 0.000 0.529 135 L N -0.568 120.666 121.223 0.019 0.000 2.042 135 L HA -0.048 4.289 4.340 -0.004 0.000 0.210 135 L C 2.542 179.445 176.870 0.056 0.000 1.076 135 L CA 1.464 56.290 54.840 -0.022 0.000 0.749 135 L CB -0.739 41.243 42.059 -0.129 0.000 0.893 135 L HN 0.544 nan 8.230 nan 0.000 0.432 136 F N 0.472 120.461 119.950 0.064 0.000 2.091 136 F HA -0.299 4.226 4.527 -0.004 0.000 0.299 136 F C 2.847 178.447 175.800 -0.334 0.000 1.103 136 F CA 1.840 59.888 58.000 0.081 0.000 1.228 136 F CB -0.765 38.345 39.000 0.183 0.000 0.984 136 F HN 0.160 nan 8.300 nan 0.000 0.477 137 Q N 0.287 119.811 119.800 -0.460 0.000 2.079 137 Q HA -0.170 4.168 4.340 -0.004 0.000 0.200 137 Q C 2.317 178.157 176.000 -0.267 0.000 0.974 137 Q CA 1.677 56.991 55.803 -0.815 0.000 0.840 137 Q CB -0.253 28.206 28.738 -0.465 0.000 0.898 137 Q HN 0.432 nan 8.270 nan 0.000 0.430 138 I N 0.562 121.074 120.570 -0.097 0.000 2.208 138 I HA -0.332 3.836 4.170 -0.004 0.000 0.245 138 I C 2.393 178.496 176.117 -0.022 0.000 1.097 138 I CA 1.442 62.727 61.300 -0.025 0.000 1.363 138 I CB -0.224 37.776 38.000 -0.000 0.000 1.051 138 I HN 0.360 nan 8.210 nan 0.000 0.413 139 Q N 0.391 120.199 119.800 0.014 0.000 2.079 139 Q HA -0.153 4.184 4.340 -0.004 0.000 0.200 139 Q C 2.443 178.330 176.000 -0.189 0.000 0.974 139 Q CA 1.690 57.487 55.803 -0.009 0.000 0.840 139 Q CB -0.260 28.612 28.738 0.224 0.000 0.898 139 Q HN 0.572 nan 8.270 nan 0.000 0.430 140 A N 1.243 123.971 122.820 -0.153 0.000 1.930 140 A HA -0.209 4.108 4.320 -0.004 0.000 0.217 140 A C 1.780 179.339 177.584 -0.041 0.000 1.175 140 A CA 1.323 53.269 52.037 -0.153 0.000 0.627 140 A CB -0.311 18.777 19.000 0.147 0.000 0.815 140 A HN 0.316 nan 8.150 nan 0.000 0.443 141 E N -0.383 119.810 120.200 -0.012 0.000 2.204 141 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 141 E C 2.177 178.812 176.600 0.058 0.000 0.989 141 E CA 0.689 57.115 56.400 0.044 0.000 0.824 141 E CB -0.163 29.569 29.700 0.052 0.000 0.756 141 E HN 0.541 nan 8.360 nan 0.000 0.477 142 R N 0.440 120.964 120.500 0.040 0.000 2.115 142 R HA -0.026 4.311 4.340 -0.004 0.000 0.226 142 R C 2.370 178.751 176.300 0.135 0.000 1.100 142 R CA 0.753 56.942 56.100 0.149 0.000 0.980 142 R CB -0.217 30.147 30.300 0.106 0.000 0.875 142 R HN 0.209 nan 8.270 nan 0.000 0.445 143 I N 1.006 121.563 120.570 -0.021 0.000 2.202 143 I HA -0.285 3.882 4.170 -0.004 0.000 0.242 143 I C 2.303 178.425 176.117 0.009 0.000 1.091 143 I CA 1.296 62.560 61.300 -0.059 0.000 1.368 143 I CB -0.252 37.618 38.000 -0.217 0.000 1.058 143 I HN 0.105 nan 8.210 nan 0.000 0.410 144 L N 0.604 121.848 121.223 0.035 0.000 2.042 144 L HA -0.249 4.088 4.340 -0.004 0.000 0.210 144 L C 2.610 179.516 176.870 0.060 0.000 1.076 144 L CA 1.348 56.226 54.840 0.064 0.000 0.749 144 L CB -0.523 41.589 42.059 0.088 0.000 0.893 144 L HN 0.180 nan 8.230 nan 0.000 0.432 145 K N 0.753 121.198 120.400 0.076 0.000 2.026 145 K HA -0.162 4.156 4.320 -0.004 0.000 0.208 145 K C 1.929 178.546 176.600 0.028 0.000 1.048 145 K CA 1.656 57.991 56.287 0.079 0.000 0.929 145 K CB -0.461 32.132 32.500 0.155 0.000 0.713 145 K HN 0.181 nan 8.250 nan 0.000 0.439 146 L N 0.420 121.636 121.223 -0.012 0.000 2.141 146 L HA -0.170 4.168 4.340 -0.004 0.000 0.209 146 L C 2.600 179.459 176.870 -0.019 0.000 1.094 146 L CA 1.321 56.102 54.840 -0.098 0.000 0.763 146 L CB -0.351 41.610 42.059 -0.164 0.000 0.908 146 L HN 0.355 nan 8.230 nan 0.000 0.437 147 Q N -0.622 119.185 119.800 0.011 0.000 2.119 147 Q HA -0.219 4.118 4.340 -0.004 0.000 0.201 147 Q C 2.252 178.277 176.000 0.042 0.000 0.972 147 Q CA 1.309 57.131 55.803 0.031 0.000 0.847 147 Q CB 0.003 28.765 28.738 0.040 0.000 0.903 147 Q HN 0.587 nan 8.270 nan 0.000 0.433 148 Q N -0.239 119.583 119.800 0.037 0.000 2.016 148 Q HA -0.134 4.204 4.340 -0.004 0.000 0.200 148 Q C 2.264 178.279 176.000 0.024 0.000 0.978 148 Q CA 1.559 57.381 55.803 0.032 0.000 0.833 148 Q CB -0.133 28.621 28.738 0.027 0.000 0.895 148 Q HN 0.206 nan 8.270 nan 0.000 0.427 149 V N 1.319 121.244 119.914 0.019 0.000 2.332 149 V HA -0.301 3.817 4.120 -0.004 0.000 0.248 149 V C 2.285 178.471 176.094 0.153 0.000 1.055 149 V CA 1.905 64.219 62.300 0.023 0.000 1.038 149 V CB -1.015 30.832 31.823 0.041 0.000 0.651 149 V HN 0.414 nan 8.190 nan 0.000 0.450 150 A N -0.847 122.077 122.820 0.173 0.000 1.930 150 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 150 A C 2.343 180.107 177.584 0.300 0.000 1.175 150 A CA 1.636 53.842 52.037 0.281 0.000 0.627 150 A CB -0.424 18.660 19.000 0.140 0.000 0.815 150 A HN 0.525 nan 8.150 nan 0.000 0.443 151 E N 0.311 120.609 120.200 0.164 0.000 2.150 151 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 151 E C 1.366 178.034 176.600 0.114 0.000 0.985 151 E CA 0.963 57.445 56.400 0.136 0.000 0.814 151 E CB -0.074 29.674 29.700 0.080 0.000 0.752 151 E HN 0.606 nan 8.360 nan 0.000 0.466 152 K N -0.955 119.477 120.400 0.053 0.000 2.487 152 K HA -0.026 4.292 4.320 -0.004 0.000 0.192 152 K C 1.267 177.828 176.600 -0.066 0.000 1.027 152 K CA 0.278 56.541 56.287 -0.040 0.000 1.054 152 K CB 0.235 32.655 32.500 -0.133 0.000 0.824 152 K HN 0.266 nan 8.250 nan 0.000 0.510 153 Y N -1.749 118.571 120.300 0.032 0.000 2.498 153 Y HA 0.020 4.567 4.550 -0.004 0.000 0.259 153 Y C 0.714 176.434 175.900 -0.300 0.000 1.086 153 Y CA 0.153 58.190 58.100 -0.105 0.000 1.287 153 Y CB 0.788 39.216 38.460 -0.054 0.000 1.146 153 Y HN -0.027 nan 8.280 nan 0.000 0.523 154 Y N -1.034 119.393 120.300 0.212 0.000 2.563 154 Y HA 0.336 4.883 4.550 -0.004 0.000 0.250 154 Y C 1.280 177.245 175.900 0.108 0.000 1.126 154 Y CA -0.002 58.193 58.100 0.157 0.000 1.231 154 Y CB 1.102 39.672 38.460 0.182 0.000 1.288 154 Y HN 0.012 nan 8.280 nan 0.000 0.537 155 G N 2.579 111.493 108.800 0.190 0.000 2.314 155 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.292 155 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.292 155 G C -0.767 174.204 174.900 0.118 0.000 1.059 155 G CA 0.503 45.676 45.100 0.121 0.000 0.982 155 G HN 0.533 nan 8.290 nan 0.000 0.505 156 N N -1.486 117.289 118.700 0.125 0.000 2.554 156 N HA 0.296 5.033 4.740 -0.004 0.000 0.271 156 N C -0.714 174.840 175.510 0.073 0.000 1.081 156 N CA -1.094 52.010 53.050 0.090 0.000 0.994 156 N CB 1.068 39.610 38.487 0.091 0.000 1.641 156 N HN 0.021 nan 8.380 nan 0.000 0.511 157 K N 1.300 121.732 120.400 0.054 0.000 2.453 157 K HA 0.144 4.461 4.320 -0.004 0.000 0.280 157 K C 0.069 176.691 176.600 0.036 0.000 1.045 157 K CA 0.053 56.367 56.287 0.045 0.000 1.059 157 K CB -0.372 32.151 32.500 0.038 0.000 0.901 157 K HN 0.875 nan 8.250 nan 0.000 0.475 158 C N 2.603 121.923 119.300 0.034 0.000 2.719 158 C HA 0.744 5.201 4.460 -0.004 0.000 0.327 158 C C -0.322 174.683 174.990 0.026 0.000 1.238 158 C CA -1.235 57.794 59.018 0.018 0.000 1.727 158 C CB 0.849 28.589 27.740 0.001 0.000 2.256 158 C HN 0.537 nan 8.230 nan 0.000 0.489 159 I N 1.340 121.924 120.570 0.023 0.000 2.608 159 I HA 0.490 4.657 4.170 -0.004 0.000 0.295 159 I C -0.544 175.602 176.117 0.048 0.000 1.049 159 I CA -0.974 60.349 61.300 0.038 0.000 1.063 159 I CB 1.770 39.793 38.000 0.038 0.000 1.248 159 I HN 0.727 nan 8.210 nan 0.000 0.424 160 I N 6.586 127.193 120.570 0.062 0.000 2.464 160 I HA 0.272 4.440 4.170 -0.004 0.000 0.277 160 I C -2.371 173.815 176.117 0.115 0.000 1.040 160 I CA -1.643 59.707 61.300 0.084 0.000 1.153 160 I CB 1.861 39.898 38.000 0.060 0.000 1.274 160 I HN 0.167 nan 8.210 nan 0.000 0.469 161 P HA -0.056 nan 4.420 nan 0.000 0.269 161 P C -1.073 176.351 177.300 0.206 0.000 1.209 161 P CA -0.021 63.131 63.100 0.086 0.000 0.776 161 P CB 0.409 32.126 31.700 0.029 0.000 0.876 162 W N 5.236 126.477 121.300 -0.098 0.000 2.443 162 W HA 0.342 5.000 4.660 -0.005 0.000 0.303 162 W C -1.576 174.870 176.519 -0.123 0.000 0.991 162 W CA -1.055 56.302 57.345 0.021 0.000 1.522 162 W CB -0.296 29.217 29.460 0.088 0.000 1.315 162 W HN 0.327 nan 8.180 nan 0.000 0.419 163 Y N 5.721 126.216 120.300 0.325 0.000 2.359 163 Y HA 0.361 4.908 4.550 -0.004 0.000 0.334 163 Y C 0.645 176.623 175.900 0.131 0.000 1.058 163 Y CA -0.052 58.171 58.100 0.205 0.000 1.244 163 Y CB 0.738 39.361 38.460 0.272 0.000 1.187 163 Y HN 0.072 nan 8.280 nan 0.000 0.510 164 I N 5.208 125.777 120.570 -0.001 0.000 2.411 164 I HA 0.260 4.427 4.170 -0.004 0.000 0.284 164 I C -0.438 175.476 176.117 -0.338 0.000 1.012 164 I CA -0.632 60.537 61.300 -0.218 0.000 1.119 164 I CB 1.305 38.941 38.000 -0.608 0.000 1.261 164 I HN 0.558 nan 8.210 nan 0.000 0.448 165 M N 6.480 125.765 119.600 -0.526 0.000 2.146 165 M HA 0.250 4.727 4.480 -0.004 0.000 0.352 165 M C -0.167 175.868 176.300 -0.443 0.000 1.343 165 M CA 0.580 55.290 55.300 -0.983 0.000 1.115 165 M CB 0.825 32.969 32.600 -0.760 0.000 1.657 165 M HN 0.645 nan 8.290 nan 0.000 0.471 166 T N 2.632 116.967 114.554 -0.366 0.000 2.905 166 T HA 0.760 5.108 4.350 -0.004 0.000 0.283 166 T C -0.564 174.050 174.700 -0.144 0.000 1.031 166 T CA -0.437 61.564 62.100 -0.164 0.000 1.002 166 T CB 1.361 70.175 68.868 -0.089 0.000 1.200 166 T HN 0.863 nan 8.240 nan 0.000 0.560 167 S N -0.615 115.034 115.700 -0.084 0.000 2.745 167 S HA 0.609 5.077 4.470 -0.004 0.000 0.306 167 S C 1.417 175.993 174.600 -0.039 0.000 1.137 167 S CA -0.142 58.021 58.200 -0.061 0.000 0.900 167 S CB 0.993 64.164 63.200 -0.048 0.000 1.176 167 S HN 0.932 nan 8.310 nan 0.000 0.520 168 G N 0.448 109.233 108.800 -0.025 0.000 2.498 168 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.219 168 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.219 168 G C 1.212 176.106 174.900 -0.010 0.000 1.119 168 G CA 0.161 45.251 45.100 -0.015 0.000 0.766 168 G HN 0.588 nan 8.290 nan 0.000 0.552 169 R N 0.123 120.617 120.500 -0.009 0.000 2.210 169 R HA 0.038 4.376 4.340 -0.004 0.000 0.203 169 R C 1.941 178.246 176.300 0.008 0.000 1.010 169 R CA 1.477 57.579 56.100 0.002 0.000 1.008 169 R CB -0.520 29.782 30.300 0.003 0.000 0.923 169 R HN 0.518 nan 8.270 nan 0.000 0.469 170 T N -4.229 110.324 114.554 -0.003 0.000 3.087 170 T HA 0.127 4.474 4.350 -0.004 0.000 0.283 170 T C 1.430 176.117 174.700 -0.022 0.000 0.956 170 T CA -0.249 61.857 62.100 0.010 0.000 0.894 170 T CB 0.115 69.000 68.868 0.027 0.000 1.160 170 T HN -0.144 nan 8.240 nan 0.000 0.532 171 M N 2.766 122.336 119.600 -0.050 0.000 2.126 171 M HA 0.008 4.486 4.480 -0.004 0.000 0.259 171 M C 2.225 178.441 176.300 -0.139 0.000 1.073 171 M CA 2.105 57.344 55.300 -0.103 0.000 1.103 171 M CB -0.748 31.804 32.600 -0.080 0.000 1.284 171 M HN 0.315 nan 8.290 nan 0.000 0.420 172 E N -0.893 119.255 120.200 -0.086 0.000 2.049 172 E HA -0.232 4.116 4.350 -0.004 0.000 0.198 172 E C 2.095 178.656 176.600 -0.065 0.000 1.007 172 E CA 2.016 58.368 56.400 -0.080 0.000 0.809 172 E CB -0.565 29.112 29.700 -0.039 0.000 0.749 172 E HN 0.613 nan 8.360 nan 0.000 0.450 173 S N -0.741 114.949 115.700 -0.016 0.000 2.370 173 S HA -0.151 4.316 4.470 -0.004 0.000 0.226 173 S C 2.018 176.660 174.600 0.071 0.000 1.033 173 S CA 2.028 60.253 58.200 0.041 0.000 1.011 173 S CB -0.421 62.824 63.200 0.074 0.000 0.852 173 S HN 0.408 nan 8.310 nan 0.000 0.457 174 T N 1.956 116.518 114.554 0.012 0.000 2.737 174 T HA -0.023 4.324 4.350 -0.004 0.000 0.265 174 T C 1.862 176.464 174.700 -0.163 0.000 1.038 174 T CA 1.109 63.218 62.100 0.014 0.000 1.144 174 T CB -0.221 68.613 68.868 -0.058 0.000 0.866 174 T HN 0.404 nan 8.240 nan 0.000 0.434 175 K N 0.975 121.094 120.400 -0.469 0.000 2.074 175 K HA -0.157 4.161 4.320 -0.004 0.000 0.209 175 K C 2.358 178.828 176.600 -0.217 0.000 1.048 175 K CA 1.488 57.412 56.287 -0.605 0.000 0.926 175 K CB -0.161 32.003 32.500 -0.559 0.000 0.713 175 K HN 0.526 nan 8.250 nan 0.000 0.444 176 E N -0.196 119.955 120.200 -0.082 0.000 2.150 176 E HA -0.182 4.165 4.350 -0.004 0.000 0.193 176 E C 1.855 178.487 176.600 0.054 0.000 0.985 176 E CA 0.795 57.188 56.400 -0.011 0.000 0.814 176 E CB -0.176 29.537 29.700 0.021 0.000 0.752 176 E HN 0.238 nan 8.360 nan 0.000 0.466 177 F N 0.535 120.502 119.950 0.028 0.000 2.186 177 F HA -0.139 4.386 4.527 -0.004 0.000 0.299 177 F C 1.741 177.583 175.800 0.071 0.000 1.090 177 F CA 1.097 59.174 58.000 0.128 0.000 1.307 177 F CB -0.060 39.082 39.000 0.238 0.000 1.019 177 F HN -0.122 nan 8.300 nan 0.000 0.489 178 F N 0.461 120.237 119.950 -0.291 0.000 2.163 178 F HA -0.115 4.410 4.527 -0.004 0.000 0.297 178 F C 2.547 177.822 175.800 -0.874 0.000 1.094 178 F CA 1.800 59.421 58.000 -0.632 0.000 1.290 178 F CB -1.207 37.467 39.000 -0.544 0.000 1.017 178 F HN -0.141 nan 8.300 nan 0.000 0.483 179 T N -0.494 113.806 114.554 -0.424 0.000 2.777 179 T HA -0.230 4.117 4.350 -0.004 0.000 0.266 179 T C 1.997 176.543 174.700 -0.257 0.000 1.040 179 T CA 1.356 63.285 62.100 -0.286 0.000 1.141 179 T CB -0.338 68.489 68.868 -0.070 0.000 0.868 179 T HN 0.174 nan 8.240 nan 0.000 0.444 180 K N 0.616 120.845 120.400 -0.285 0.000 2.211 180 K HA -0.179 4.138 4.320 -0.004 0.000 0.204 180 K C 1.389 177.656 176.600 -0.555 0.000 1.047 180 K CA 1.249 57.327 56.287 -0.349 0.000 0.935 180 K CB -0.085 32.217 32.500 -0.330 0.000 0.728 180 K HN 0.483 nan 8.250 nan 0.000 0.452 181 H N 0.365 119.063 119.070 -0.620 0.000 2.505 181 H HA 0.139 4.692 4.556 -0.004 0.000 0.286 181 H C -0.179 174.815 175.328 -0.556 0.000 1.072 181 H CA 0.040 55.655 56.048 -0.721 0.000 1.141 181 H CB 0.762 29.701 29.762 -1.372 0.000 1.550 181 H HN 0.115 nan 8.280 nan 0.000 0.547 182 K N -0.002 120.249 120.400 -0.249 0.000 3.088 182 K HA -0.259 4.058 4.320 -0.004 0.000 0.273 182 K C -0.485 176.197 176.600 0.136 0.000 1.111 182 K CA 0.708 56.997 56.287 0.003 0.000 0.803 182 K CB -2.659 29.844 32.500 0.004 0.000 1.226 182 K HN 0.554 nan 8.250 nan 0.000 0.485 183 Y N -1.664 118.496 120.300 -0.234 0.000 4.177 183 Y HA -0.308 4.239 4.550 -0.004 0.000 0.227 183 Y C 0.779 176.694 175.900 0.026 0.000 1.154 183 Y CA 1.232 59.283 58.100 -0.082 0.000 1.887 183 Y CB -2.902 35.664 38.460 0.177 0.000 1.594 183 Y HN 0.341 nan 8.280 nan 0.000 0.668 184 F N -1.945 118.049 119.950 0.073 0.000 3.093 184 F HA -0.250 4.274 4.527 -0.004 0.000 0.283 184 F C 1.617 177.492 175.800 0.125 0.000 0.848 184 F CA 1.767 59.808 58.000 0.069 0.000 1.059 184 F CB -1.475 37.544 39.000 0.031 0.000 1.191 184 F HN 0.630 nan 8.300 nan 0.000 0.514 185 G N -1.015 107.932 108.800 0.245 0.000 2.179 185 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.220 185 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.220 185 G C 0.100 175.124 174.900 0.208 0.000 0.990 185 G CA -0.108 45.112 45.100 0.200 0.000 0.646 185 G HN 0.427 nan 8.290 nan 0.000 0.517 186 L N 0.415 121.811 121.223 0.288 0.000 2.416 186 L HA 0.578 4.916 4.340 -0.004 0.000 0.262 186 L C 0.580 177.559 176.870 0.181 0.000 1.093 186 L CA -1.105 53.892 54.840 0.261 0.000 0.801 186 L CB 0.750 43.041 42.059 0.386 0.000 1.191 186 L HN -0.182 nan 8.230 nan 0.000 0.459 187 K N 1.531 121.988 120.400 0.094 0.000 2.297 187 K HA 0.043 4.361 4.320 -0.004 0.000 0.286 187 K C 0.650 177.154 176.600 -0.161 0.000 1.053 187 K CA 0.108 56.381 56.287 -0.023 0.000 0.940 187 K CB 1.302 33.797 32.500 -0.008 0.000 1.019 187 K HN 0.445 nan 8.250 nan 0.000 0.475 188 K N 2.607 122.746 120.400 -0.435 0.000 2.173 188 K HA -0.225 4.093 4.320 -0.004 0.000 0.207 188 K C 0.381 176.779 176.600 -0.336 0.000 1.046 188 K CA 1.878 57.675 56.287 -0.816 0.000 0.929 188 K CB 0.312 32.293 32.500 -0.865 0.000 0.720 188 K HN 0.405 nan 8.250 nan 0.000 0.453 189 E N 0.235 120.325 120.200 -0.184 0.000 2.427 189 E HA -0.050 4.297 4.350 -0.004 0.000 0.196 189 E C 0.644 177.193 176.600 -0.084 0.000 1.028 189 E CA 0.583 56.922 56.400 -0.102 0.000 0.864 189 E CB 0.127 29.789 29.700 -0.063 0.000 0.813 189 E HN 0.330 nan 8.360 nan 0.000 0.514 190 N N 0.079 118.737 118.700 -0.071 0.000 2.214 190 N HA 0.066 4.803 4.740 -0.004 0.000 0.214 190 N C -0.828 174.654 175.510 -0.047 0.000 1.132 190 N CA 0.130 53.152 53.050 -0.047 0.000 0.856 190 N CB 1.439 39.937 38.487 0.019 0.000 1.020 190 N HN -0.051 nan 8.380 nan 0.000 0.509 191 V N 2.321 122.185 119.914 -0.083 0.000 2.326 191 V HA 0.383 4.500 4.120 -0.004 0.000 0.281 191 V C -0.363 175.512 176.094 -0.364 0.000 1.015 191 V CA -0.719 61.479 62.300 -0.170 0.000 0.823 191 V CB 1.042 32.865 31.823 -0.000 0.000 1.009 191 V HN -0.060 nan 8.190 nan 0.000 0.436 192 I N 5.624 125.923 120.570 -0.452 0.000 2.307 192 I HA 0.423 4.590 4.170 -0.004 0.000 0.289 192 I C -0.305 175.684 176.117 -0.214 0.000 1.021 192 I CA 0.095 61.224 61.300 -0.286 0.000 1.224 192 I CB 0.521 38.351 38.000 -0.283 0.000 1.376 192 I HN 0.312 nan 8.210 nan 0.000 0.470 193 F N 7.436 127.404 119.950 0.031 0.000 2.410 193 F HA 0.599 5.123 4.527 -0.005 0.000 0.349 193 F C -0.032 175.874 175.800 0.176 0.000 1.117 193 F CA -0.625 57.381 58.000 0.009 0.000 1.104 193 F CB 0.826 39.757 39.000 -0.115 0.000 1.122 193 F HN 0.330 nan 8.300 nan 0.000 0.483 194 F N 0.981 121.018 119.950 0.144 0.000 2.569 194 F HA 0.534 5.058 4.527 -0.004 0.000 0.312 194 F C -0.948 174.889 175.800 0.063 0.000 1.109 194 F CA -1.230 56.825 58.000 0.092 0.000 0.919 194 F CB 1.303 40.352 39.000 0.081 0.000 1.211 194 F HN 0.437 nan 8.300 nan 0.000 0.446 195 Q N 3.269 123.114 119.800 0.074 0.000 2.259 195 Q HA 0.252 4.589 4.340 -0.004 0.000 0.249 195 Q C -0.604 175.386 176.000 -0.017 0.000 0.914 195 Q CA -0.666 55.117 55.803 -0.033 0.000 0.904 195 Q CB 1.529 30.270 28.738 0.005 0.000 1.213 195 Q HN 0.869 nan 8.270 nan 0.000 0.428 196 Q N 2.099 121.849 119.800 -0.084 0.000 2.306 196 Q HA 0.408 4.745 4.340 -0.004 0.000 0.241 196 Q C -0.273 175.720 176.000 -0.013 0.000 0.948 196 Q CA -0.235 55.536 55.803 -0.052 0.000 0.886 196 Q CB 0.956 29.635 28.738 -0.098 0.000 1.227 196 Q HN 0.861 nan 8.270 nan 0.000 0.457 197 G N 2.343 111.146 108.800 0.006 0.000 2.616 197 G HA2 0.359 4.316 3.960 -0.004 0.000 0.268 197 G HA3 0.359 4.316 3.960 -0.004 0.000 0.268 197 G C -0.404 174.498 174.900 0.004 0.000 1.213 197 G CA -0.506 44.602 45.100 0.014 0.000 0.926 197 G HN 0.589 nan 8.290 nan 0.000 0.523 198 M N -0.514 119.089 119.600 0.006 0.000 2.716 198 M HA 0.553 5.030 4.480 -0.004 0.000 0.307 198 M C -0.867 175.436 176.300 0.004 0.000 1.223 198 M CA -0.494 54.807 55.300 0.000 0.000 0.871 198 M CB 2.094 34.690 32.600 -0.006 0.000 1.739 198 M HN 0.225 nan 8.290 nan 0.000 0.475 199 L N 2.591 123.814 121.223 -0.000 0.000 2.431 199 L HA 0.523 4.861 4.340 -0.004 0.000 0.266 199 L C -2.348 174.513 176.870 -0.015 0.000 0.978 199 L CA -1.669 53.169 54.840 -0.004 0.000 0.822 199 L CB 3.086 45.143 42.059 -0.003 0.000 1.310 199 L HN 0.367 nan 8.230 nan 0.000 0.409 200 P HA 0.211 nan 4.420 nan 0.000 0.278 200 P C -0.886 176.402 177.300 -0.020 0.000 1.238 200 P CA -0.374 62.712 63.100 -0.023 0.000 0.794 200 P CB 1.612 33.289 31.700 -0.037 0.000 0.955 201 A N 4.220 127.029 122.820 -0.018 0.000 2.388 201 A HA 0.560 4.877 4.320 -0.004 0.000 0.257 201 A C 0.209 177.758 177.584 -0.058 0.000 1.095 201 A CA -0.143 51.873 52.037 -0.035 0.000 0.791 201 A CB -0.185 18.796 19.000 -0.031 0.000 1.029 201 A HN 0.576 nan 8.150 nan 0.000 0.489 202 M N 1.655 121.199 119.600 -0.093 0.000 2.501 202 M HA 0.329 4.807 4.480 -0.004 0.000 0.293 202 M C 0.235 176.384 176.300 -0.252 0.000 1.192 202 M CA -0.454 54.749 55.300 -0.162 0.000 0.886 202 M CB 2.613 35.108 32.600 -0.175 0.000 1.710 202 M HN 0.830 nan 8.290 nan 0.000 0.457 203 S N 0.377 115.889 115.700 -0.313 0.000 2.624 203 S HA 0.397 4.865 4.470 -0.004 0.000 0.263 203 S C 0.573 174.991 174.600 -0.304 0.000 1.287 203 S CA -0.566 57.403 58.200 -0.385 0.000 0.990 203 S CB 0.258 63.302 63.200 -0.260 0.000 0.950 203 S HN 0.596 nan 8.310 nan 0.000 0.561 204 F N 1.164 121.102 119.950 -0.020 0.000 2.373 204 F HA -0.050 4.474 4.527 -0.005 0.000 0.300 204 F C 1.743 177.619 175.800 0.127 0.000 1.080 204 F CA 0.932 58.962 58.000 0.050 0.000 1.417 204 F CB -0.581 38.401 39.000 -0.030 0.000 1.070 204 F HN 0.627 nan 8.300 nan 0.000 0.546 205 D N -1.326 119.136 120.400 0.104 0.000 2.339 205 D HA 0.184 4.821 4.640 -0.004 0.000 0.217 205 D C 1.661 177.815 176.300 -0.243 0.000 1.050 205 D CA 0.657 54.663 54.000 0.009 0.000 0.856 205 D CB -0.194 40.583 40.800 -0.039 0.000 0.922 205 D HN 0.190 nan 8.370 nan 0.000 0.518 206 G N 0.292 108.623 108.800 -0.783 0.000 2.149 206 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.235 206 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.235 206 G C -0.261 174.189 174.900 -0.750 0.000 1.018 206 G CA -0.301 43.807 45.100 -1.654 0.000 0.728 206 G HN 0.229 nan 8.290 nan 0.000 0.508 207 K N 0.539 120.654 120.400 -0.474 0.000 2.240 207 K HA 0.495 4.813 4.320 -0.004 0.000 0.271 207 K C 0.974 177.510 176.600 -0.107 0.000 1.018 207 K CA -0.914 55.231 56.287 -0.237 0.000 0.874 207 K CB 1.403 33.698 32.500 -0.342 0.000 1.098 207 K HN 0.355 nan 8.250 nan 0.000 0.458 208 I N 4.056 124.666 120.570 0.067 0.000 2.752 208 I HA -0.072 4.096 4.170 -0.004 0.000 0.289 208 I C 0.687 176.908 176.117 0.173 0.000 1.197 208 I CA 0.350 61.699 61.300 0.082 0.000 1.432 208 I CB 0.185 38.249 38.000 0.107 0.000 1.359 208 I HN 0.318 nan 8.210 nan 0.000 0.571 209 I N 7.129 127.743 120.570 0.073 0.000 2.353 209 I HA 0.248 4.415 4.170 -0.004 0.000 0.293 209 I C -0.145 176.043 176.117 0.118 0.000 0.992 209 I CA -0.508 60.848 61.300 0.093 0.000 1.268 209 I CB 1.070 39.078 38.000 0.013 0.000 1.387 209 I HN 0.352 nan 8.210 nan 0.000 0.478 210 L N 6.043 127.367 121.223 0.168 0.000 2.276 210 L HA 0.216 4.554 4.340 -0.004 0.000 0.286 210 L C 1.325 178.267 176.870 0.120 0.000 1.061 210 L CA 0.096 55.017 54.840 0.136 0.000 0.807 210 L CB 1.375 43.534 42.059 0.166 0.000 1.177 210 L HN 0.702 nan 8.230 nan 0.000 0.429 211 E N 2.202 122.446 120.200 0.074 0.000 2.051 211 E HA -0.020 4.327 4.350 -0.004 0.000 0.189 211 E C 0.203 176.802 176.600 -0.002 0.000 0.979 211 E CA 0.746 57.179 56.400 0.054 0.000 0.803 211 E CB 0.588 30.311 29.700 0.038 0.000 0.761 211 E HN 0.531 nan 8.360 nan 0.000 0.451 212 E N -0.282 119.904 120.200 -0.023 0.000 2.299 212 E HA 0.197 4.545 4.350 -0.004 0.000 0.260 212 E C 0.287 176.809 176.600 -0.131 0.000 0.944 212 E CA -0.535 55.816 56.400 -0.082 0.000 0.815 212 E CB 1.321 30.988 29.700 -0.054 0.000 1.252 212 E HN -0.016 nan 8.360 nan 0.000 0.418 213 K N 0.720 120.975 120.400 -0.241 0.000 2.211 213 K HA -0.125 4.192 4.320 -0.004 0.000 0.204 213 K C 0.985 177.550 176.600 -0.058 0.000 1.047 213 K CA 1.373 57.445 56.287 -0.358 0.000 0.935 213 K CB 0.105 32.342 32.500 -0.437 0.000 0.728 213 K HN 0.327 nan 8.250 nan 0.000 0.452 214 N N -0.080 118.612 118.700 -0.013 0.000 2.299 214 N HA 0.022 4.759 4.740 -0.004 0.000 0.246 214 N C -0.890 174.659 175.510 0.066 0.000 1.254 214 N CA -0.220 52.871 53.050 0.068 0.000 0.879 214 N CB 0.692 39.210 38.487 0.052 0.000 1.214 214 N HN -0.170 nan 8.380 nan 0.000 0.510 215 K N 0.768 121.193 120.400 0.042 0.000 2.578 215 K HA 0.359 4.677 4.320 -0.004 0.000 0.250 215 K C -1.324 175.304 176.600 0.047 0.000 0.955 215 K CA -0.562 55.749 56.287 0.041 0.000 0.825 215 K CB 1.609 34.121 32.500 0.020 0.000 1.151 215 K HN -0.111 nan 8.250 nan 0.000 0.432 216 V N 2.823 122.770 119.914 0.054 0.000 2.715 216 V HA 0.163 4.280 4.120 -0.004 0.000 0.299 216 V C 0.344 176.461 176.094 0.039 0.000 1.054 216 V CA -0.395 61.937 62.300 0.053 0.000 1.077 216 V CB 1.461 33.314 31.823 0.049 0.000 0.972 216 V HN 0.852 nan 8.190 nan 0.000 0.484 217 S N 6.513 122.238 115.700 0.042 0.000 2.443 217 S HA 0.385 4.853 4.470 -0.004 0.000 0.284 217 S C -0.269 174.340 174.600 0.016 0.000 1.206 217 S CA -0.482 57.738 58.200 0.032 0.000 1.074 217 S CB -0.413 62.810 63.200 0.039 0.000 0.963 217 S HN 0.540 nan 8.310 nan 0.000 0.501 218 M N 3.294 122.901 119.600 0.012 0.000 2.690 218 M HA 0.812 5.289 4.480 -0.004 0.000 0.302 218 M C -0.369 175.934 176.300 0.005 0.000 1.234 218 M CA -0.752 54.550 55.300 0.004 0.000 0.853 218 M CB 1.652 34.252 32.600 0.000 0.000 1.748 218 M HN 0.680 nan 8.290 nan 0.000 0.469 219 A N 1.387 124.208 122.820 0.002 0.000 2.608 219 A HA 0.800 5.117 4.320 -0.004 0.000 0.292 219 A C -2.977 174.607 177.584 0.001 0.000 1.066 219 A CA -1.162 50.877 52.037 0.004 0.000 0.676 219 A CB 1.123 20.128 19.000 0.009 0.000 1.277 219 A HN 0.473 nan 8.150 nan 0.000 0.413 220 P HA 0.119 nan 4.420 nan 0.000 0.265 220 P C -0.445 176.853 177.300 -0.002 0.000 1.187 220 P CA 0.484 63.579 63.100 -0.009 0.000 0.766 220 P CB 0.405 32.094 31.700 -0.018 0.000 0.820 221 D N 1.796 122.193 120.400 -0.005 0.000 2.519 221 D HA 0.252 4.889 4.640 -0.004 0.000 0.238 221 D C 0.719 177.009 176.300 -0.015 0.000 1.192 221 D CA -0.331 53.670 54.000 0.002 0.000 0.835 221 D CB -0.937 39.872 40.800 0.014 0.000 0.975 221 D HN 0.549 nan 8.370 nan 0.000 0.490 222 G N 1.300 110.098 108.800 -0.004 0.000 2.705 222 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.686 222 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.686 222 G C 0.514 175.401 174.900 -0.021 0.000 1.285 222 G CA -0.314 44.797 45.100 0.018 0.000 0.800 222 G HN 0.334 nan 8.290 nan 0.000 0.611 223 N N -0.145 118.546 118.700 -0.014 0.000 2.519 223 N HA 0.062 4.799 4.740 -0.004 0.000 0.186 223 N C 2.047 177.482 175.510 -0.125 0.000 1.062 223 N CA 2.131 55.136 53.050 -0.075 0.000 0.910 223 N CB -0.193 38.248 38.487 -0.077 0.000 0.958 223 N HN 1.264 nan 8.380 nan 0.000 0.445 224 G N -0.590 108.157 108.800 -0.089 0.000 2.744 224 G HA2 0.042 4.000 3.960 -0.004 0.000 0.211 224 G HA3 0.042 4.000 3.960 -0.004 0.000 0.211 224 G C 1.294 176.107 174.900 -0.146 0.000 1.143 224 G CA 0.228 45.263 45.100 -0.109 0.000 0.788 224 G HN 0.468 nan 8.290 nan 0.000 0.534 225 G N 0.822 109.543 108.800 -0.131 0.000 2.679 225 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.212 225 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.212 225 G C 1.576 176.400 174.900 -0.127 0.000 1.137 225 G CA 0.640 45.684 45.100 -0.093 0.000 0.787 225 G HN 0.418 nan 8.290 nan 0.000 0.534 226 L N -0.330 120.729 121.223 -0.273 0.000 2.081 226 L HA -0.111 4.227 4.340 -0.004 0.000 0.212 226 L C 2.433 179.125 176.870 -0.297 0.000 1.080 226 L CA 1.705 56.361 54.840 -0.307 0.000 0.754 226 L CB -0.636 41.111 42.059 -0.519 0.000 0.893 226 L HN 0.378 nan 8.230 nan 0.000 0.433 227 Y N -0.777 119.519 120.300 -0.007 0.000 2.293 227 Y HA -0.123 4.425 4.550 -0.004 0.000 0.291 227 Y C 2.773 178.656 175.900 -0.029 0.000 1.137 227 Y CA 1.174 59.243 58.100 -0.051 0.000 1.202 227 Y CB -0.267 38.139 38.460 -0.090 0.000 0.990 227 Y HN 0.121 nan 8.280 nan 0.000 0.537 228 R N -0.104 120.449 120.500 0.088 0.000 2.093 228 R HA -0.037 4.300 4.340 -0.004 0.000 0.224 228 R C 2.494 178.834 176.300 0.066 0.000 1.101 228 R CA 0.883 57.026 56.100 0.072 0.000 0.979 228 R CB -0.341 30.000 30.300 0.069 0.000 0.877 228 R HN 0.300 nan 8.270 nan 0.000 0.441 229 A N 0.845 123.716 122.820 0.084 0.000 1.933 229 A HA -0.120 4.197 4.320 -0.004 0.000 0.218 229 A C 2.056 179.725 177.584 0.141 0.000 1.175 229 A CA 1.073 53.207 52.037 0.162 0.000 0.628 229 A CB -0.468 18.684 19.000 0.253 0.000 0.814 229 A HN 0.202 nan 8.150 nan 0.000 0.444 230 L N -0.831 120.423 121.223 0.052 0.000 2.046 230 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 230 L C 3.092 179.910 176.870 -0.087 0.000 1.077 230 L CA 1.097 55.861 54.840 -0.126 0.000 0.747 230 L CB -0.557 41.427 42.059 -0.125 0.000 0.896 230 L HN 0.439 nan 8.230 nan 0.000 0.432 231 A N 0.034 122.839 122.820 -0.026 0.000 1.873 231 A HA -0.133 4.184 4.320 -0.004 0.000 0.215 231 A C 2.546 180.124 177.584 -0.010 0.000 1.186 231 A CA 1.604 53.627 52.037 -0.024 0.000 0.616 231 A CB -0.767 18.229 19.000 -0.007 0.000 0.823 231 A HN 0.376 nan 8.150 nan 0.000 0.442 232 A N -0.982 121.848 122.820 0.017 0.000 1.940 232 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 232 A C 1.812 179.413 177.584 0.028 0.000 1.176 232 A CA 1.620 53.675 52.037 0.030 0.000 0.631 232 A CB -0.288 18.744 19.000 0.054 0.000 0.814 232 A HN 0.535 nan 8.150 nan 0.000 0.446 233 Q N -0.359 119.454 119.800 0.021 0.000 2.188 233 Q HA 0.099 4.437 4.340 -0.004 0.000 0.212 233 Q C -0.574 175.405 176.000 -0.035 0.000 0.846 233 Q CA -0.152 55.660 55.803 0.016 0.000 0.989 233 Q CB 0.027 28.800 28.738 0.059 0.000 1.114 233 Q HN 0.717 nan 8.270 nan 0.000 0.488 234 N N 1.068 119.740 118.700 -0.047 0.000 2.696 234 N HA -0.196 4.541 4.740 -0.004 0.000 0.249 234 N C 0.759 176.211 175.510 -0.097 0.000 1.090 234 N CA 0.544 53.558 53.050 -0.059 0.000 0.716 234 N CB -1.107 37.363 38.487 -0.028 0.000 1.020 234 N HN 0.283 nan 8.380 nan 0.000 0.548 235 I N -0.069 120.390 120.570 -0.184 0.000 2.208 235 I HA -0.196 3.971 4.170 -0.004 0.000 0.245 235 I C 2.451 178.428 176.117 -0.232 0.000 1.097 235 I CA 0.923 62.056 61.300 -0.277 0.000 1.363 235 I CB -1.024 36.606 38.000 -0.616 0.000 1.051 235 I HN 0.092 nan 8.210 nan 0.000 0.413 236 V N 0.882 120.674 119.914 -0.203 0.000 2.332 236 V HA -0.261 3.856 4.120 -0.004 0.000 0.248 236 V C 2.515 178.550 176.094 -0.098 0.000 1.055 236 V CA 1.784 63.987 62.300 -0.161 0.000 1.038 236 V CB -0.750 30.996 31.823 -0.128 0.000 0.651 236 V HN 0.303 nan 8.190 nan 0.000 0.450 237 E N -0.025 120.134 120.200 -0.069 0.000 2.110 237 E HA -0.212 4.135 4.350 -0.004 0.000 0.193 237 E C 2.086 178.681 176.600 -0.008 0.000 0.988 237 E CA 1.319 57.700 56.400 -0.032 0.000 0.804 237 E CB -0.421 29.265 29.700 -0.023 0.000 0.745 237 E HN 0.611 nan 8.360 nan 0.000 0.458 238 D N -0.264 120.135 120.400 -0.001 0.000 2.144 238 D HA -0.146 4.492 4.640 -0.004 0.000 0.199 238 D C 1.763 178.117 176.300 0.090 0.000 0.984 238 D CA 0.943 54.977 54.000 0.058 0.000 0.834 238 D CB 0.068 40.936 40.800 0.112 0.000 0.955 238 D HN 0.226 nan 8.370 nan 0.000 0.465 239 M N 0.174 119.791 119.600 0.029 0.000 2.132 239 M HA -0.094 4.383 4.480 -0.004 0.000 0.263 239 M C 2.088 178.410 176.300 0.038 0.000 1.065 239 M CA 1.177 56.493 55.300 0.027 0.000 1.122 239 M CB -0.113 32.409 32.600 -0.129 0.000 1.365 239 M HN -0.064 nan 8.290 nan 0.000 0.411 240 E N 0.149 120.358 120.200 0.014 0.000 2.150 240 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 240 E C 2.043 178.669 176.600 0.043 0.000 0.985 240 E CA 0.984 57.402 56.400 0.031 0.000 0.814 240 E CB -0.112 29.598 29.700 0.016 0.000 0.752 240 E HN 0.550 nan 8.360 nan 0.000 0.466 241 Q N 0.457 120.281 119.800 0.040 0.000 2.084 241 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 241 Q C 2.018 178.048 176.000 0.050 0.000 0.978 241 Q CA 1.204 57.031 55.803 0.041 0.000 0.844 241 Q CB 0.006 28.767 28.738 0.037 0.000 0.898 241 Q HN 0.107 nan 8.270 nan 0.000 0.426 242 R N -0.961 119.579 120.500 0.068 0.000 2.235 242 R HA 0.012 4.350 4.340 -0.004 0.000 0.213 242 R C 0.921 177.261 176.300 0.067 0.000 1.059 242 R CA 0.677 56.820 56.100 0.072 0.000 0.997 242 R CB 0.194 30.557 30.300 0.105 0.000 0.884 242 R HN 0.391 nan 8.270 nan 0.000 0.462 243 G N 0.744 109.586 108.800 0.071 0.000 2.132 243 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.228 243 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.228 243 G C 0.023 174.984 174.900 0.102 0.000 1.000 243 G CA -0.433 44.712 45.100 0.075 0.000 0.693 243 G HN 0.073 nan 8.290 nan 0.000 0.515 244 I N -0.007 120.629 120.570 0.110 0.000 2.575 244 I HA 0.220 4.388 4.170 -0.004 0.000 0.285 244 I C 1.242 177.463 176.117 0.173 0.000 1.085 244 I CA -0.642 60.734 61.300 0.127 0.000 1.403 244 I CB 0.863 38.926 38.000 0.106 0.000 1.409 244 I HN 0.414 nan 8.210 nan 0.000 0.557 245 W N 5.020 126.321 121.300 0.001 0.000 3.063 245 W HA 0.187 4.845 4.660 -0.004 0.000 0.246 245 W C -0.397 176.104 176.519 -0.029 0.000 1.145 245 W CA 0.083 57.427 57.345 -0.000 0.000 1.510 245 W CB 0.707 30.172 29.460 0.009 0.000 0.904 245 W HN 0.382 nan 8.180 nan 0.000 0.679 246 S N 2.429 118.108 115.700 -0.035 0.000 2.482 246 S HA 0.540 5.007 4.470 -0.004 0.000 0.303 246 S C -0.544 173.960 174.600 -0.160 0.000 1.091 246 S CA -0.474 57.572 58.200 -0.257 0.000 1.057 246 S CB 1.968 65.222 63.200 0.091 0.000 1.031 246 S HN -0.022 nan 8.310 nan 0.000 0.485 247 I N 3.052 123.455 120.570 -0.279 0.000 2.436 247 I HA 0.273 4.441 4.170 -0.004 0.000 0.289 247 I C 0.030 176.195 176.117 0.080 0.000 1.010 247 I CA -0.381 60.906 61.300 -0.021 0.000 1.098 247 I CB 1.479 39.500 38.000 0.035 0.000 1.266 247 I HN 0.770 nan 8.210 nan 0.000 0.434 248 H N 6.126 125.280 119.070 0.139 0.000 2.597 248 H HA 0.534 5.087 4.556 -0.004 0.000 0.303 248 H C -1.429 174.120 175.328 0.368 0.000 1.057 248 H CA -0.572 55.622 56.048 0.244 0.000 1.261 248 H CB 1.483 31.404 29.762 0.266 0.000 1.397 248 H HN 0.328 nan 8.280 nan 0.000 0.461 249 V N 7.717 127.799 119.914 0.281 0.000 2.439 249 V HA 0.202 4.320 4.120 -0.004 0.000 0.282 249 V C -0.642 175.510 176.094 0.097 0.000 1.039 249 V CA -0.354 62.084 62.300 0.230 0.000 0.913 249 V CB 0.391 32.469 31.823 0.425 0.000 0.983 249 V HN 0.713 nan 8.190 nan 0.000 0.460 250 Y N 2.421 122.648 120.300 -0.123 0.000 2.615 250 Y HA 0.734 5.282 4.550 -0.005 0.000 0.341 250 Y C -0.382 175.507 175.900 -0.018 0.000 1.089 250 Y CA -1.358 56.673 58.100 -0.116 0.000 1.049 250 Y CB 1.103 39.453 38.460 -0.185 0.000 1.296 250 Y HN 0.602 nan 8.280 nan 0.000 0.470 251 C N 2.180 121.490 119.300 0.017 0.000 2.452 251 C HA 0.352 4.809 4.460 -0.004 0.000 0.379 251 C C 1.696 176.680 174.990 -0.010 0.000 1.275 251 C CA -0.029 58.963 59.018 -0.043 0.000 2.056 251 C CB 0.696 28.459 27.740 0.037 0.000 2.506 251 C HN 0.945 nan 8.230 nan 0.000 0.560 252 V N 4.050 123.898 119.914 -0.109 0.000 2.809 252 V HA -0.080 4.037 4.120 -0.004 0.000 0.256 252 V C 1.797 177.833 176.094 -0.096 0.000 1.080 252 V CA 2.697 64.945 62.300 -0.087 0.000 1.102 252 V CB -0.433 31.281 31.823 -0.182 0.000 0.705 252 V HN 1.052 nan 8.190 nan 0.000 0.475 253 D N -0.879 119.455 120.400 -0.110 0.000 2.340 253 D HA -0.057 4.580 4.640 -0.004 0.000 0.220 253 D C 0.914 177.143 176.300 -0.120 0.000 1.039 253 D CA 0.089 53.989 54.000 -0.167 0.000 0.866 253 D CB -0.699 39.978 40.800 -0.205 0.000 0.913 253 D HN 0.594 nan 8.370 nan 0.000 0.523 254 N N 0.860 119.544 118.700 -0.027 0.000 2.558 254 N HA 0.079 4.817 4.740 -0.004 0.000 0.233 254 N C 0.794 176.293 175.510 -0.018 0.000 1.038 254 N CA -0.375 52.663 53.050 -0.019 0.000 0.934 254 N CB 0.426 38.981 38.487 0.114 0.000 1.175 254 N HN 0.085 nan 8.380 nan 0.000 0.512 255 I N 3.709 124.233 120.570 -0.078 0.000 2.530 255 I HA -0.233 3.935 4.170 -0.004 0.000 0.257 255 I C 0.987 177.065 176.117 -0.065 0.000 1.179 255 I CA 1.148 62.405 61.300 -0.073 0.000 1.440 255 I CB 0.300 38.237 38.000 -0.105 0.000 1.087 255 I HN 0.700 nan 8.210 nan 0.000 0.440 256 L N 0.116 121.303 121.223 -0.060 0.000 2.592 256 L HA 0.146 4.483 4.340 -0.004 0.000 0.227 256 L C 0.876 177.743 176.870 -0.005 0.000 1.127 256 L CA -0.374 54.438 54.840 -0.048 0.000 0.884 256 L CB 0.090 42.121 42.059 -0.047 0.000 1.065 256 L HN -0.011 nan 8.230 nan 0.000 0.457 257 V N 2.177 122.103 119.914 0.020 0.000 2.509 257 V HA -0.098 4.019 4.120 -0.004 0.000 0.297 257 V C 0.683 176.756 176.094 -0.033 0.000 1.014 257 V CA 0.182 62.500 62.300 0.030 0.000 1.127 257 V CB 0.301 32.160 31.823 0.062 0.000 0.925 257 V HN 0.313 nan 8.190 nan 0.000 0.480 258 K N 6.385 126.792 120.400 0.012 0.000 2.111 258 K HA 0.271 4.589 4.320 -0.004 0.000 0.249 258 K C -0.343 176.337 176.600 0.133 0.000 1.157 258 K CA -0.369 55.933 56.287 0.026 0.000 1.048 258 K CB 0.466 33.026 32.500 0.100 0.000 1.498 258 K HN 0.655 nan 8.250 nan 0.000 0.344 259 V N 2.043 121.958 119.914 0.002 0.000 2.617 259 V HA -0.110 4.007 4.120 -0.004 0.000 0.304 259 V C 1.240 177.443 176.094 0.182 0.000 1.040 259 V CA 0.850 63.105 62.300 -0.076 0.000 1.149 259 V CB 0.367 32.005 31.823 -0.308 0.000 0.914 259 V HN 0.956 nan 8.190 nan 0.000 0.487 260 A N 3.605 126.631 122.820 0.344 0.000 2.790 260 A HA -0.227 4.090 4.320 -0.004 0.000 0.277 260 A C 0.698 178.334 177.584 0.087 0.000 1.435 260 A CA 0.975 53.135 52.037 0.204 0.000 0.877 260 A CB -2.041 17.028 19.000 0.114 0.000 1.007 260 A HN 1.278 nan 8.150 nan 0.000 0.613 261 D N -0.047 120.412 120.400 0.099 0.000 2.661 261 D HA 0.090 4.728 4.640 -0.004 0.000 0.244 261 D C 0.033 176.368 176.300 0.059 0.000 1.196 261 D CA -0.259 53.833 54.000 0.153 0.000 0.881 261 D CB 0.626 41.525 40.800 0.165 0.000 1.141 261 D HN 0.376 nan 8.370 nan 0.000 0.530 262 P HA -0.188 nan 4.420 nan 0.000 0.218 262 P C 1.141 178.464 177.300 0.038 0.000 1.148 262 P CA 1.083 64.185 63.100 0.004 0.000 0.822 262 P CB 0.272 31.953 31.700 -0.032 0.000 0.784 263 R N -1.467 119.087 120.500 0.090 0.000 2.066 263 R HA -0.086 4.251 4.340 -0.004 0.000 0.232 263 R C 2.444 178.681 176.300 -0.105 0.000 1.131 263 R CA 1.136 57.306 56.100 0.116 0.000 0.955 263 R CB -1.004 29.435 30.300 0.232 0.000 0.851 263 R HN 0.142 nan 8.270 nan 0.000 0.432 264 F N 1.795 121.536 119.950 -0.347 0.000 2.102 264 F HA -0.120 4.405 4.527 -0.004 0.000 0.298 264 F C 1.950 177.468 175.800 -0.469 0.000 1.105 264 F CA 1.185 58.803 58.000 -0.637 0.000 1.239 264 F CB -0.439 38.351 39.000 -0.350 0.000 0.991 264 F HN -0.123 nan 8.300 nan 0.000 0.474 265 I N 0.141 120.500 120.570 -0.352 0.000 2.163 265 I HA -0.250 3.917 4.170 -0.004 0.000 0.243 265 I C 2.750 178.644 176.117 -0.371 0.000 1.085 265 I CA 1.516 62.590 61.300 -0.376 0.000 1.347 265 I CB -1.370 36.592 38.000 -0.063 0.000 1.044 265 I HN 0.287 nan 8.210 nan 0.000 0.408 266 G N 0.534 109.212 108.800 -0.204 0.000 2.422 266 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.218 266 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.218 266 G C 1.601 176.299 174.900 -0.337 0.000 1.146 266 G CA 0.488 45.517 45.100 -0.119 0.000 0.769 266 G HN 0.352 nan 8.290 nan 0.000 0.547 267 F N 1.237 120.675 119.950 -0.853 0.000 2.102 267 F HA -0.113 4.411 4.527 -0.004 0.000 0.298 267 F C 2.658 177.836 175.800 -1.037 0.000 1.105 267 F CA 1.388 58.510 58.000 -1.463 0.000 1.239 267 F CB -0.552 37.446 39.000 -1.671 0.000 0.991 267 F HN 0.193 nan 8.300 nan 0.000 0.474 268 C N 0.636 119.293 119.300 -1.071 0.000 2.453 268 C HA -0.105 4.353 4.460 -0.004 0.000 0.277 268 C C 2.838 177.288 174.990 -0.899 0.000 1.262 268 C CA 1.048 59.305 59.018 -1.268 0.000 1.718 268 C CB -1.245 25.238 27.740 -2.095 0.000 2.031 268 C HN 0.532 nan 8.230 nan 0.000 0.480 269 I N 0.406 120.584 120.570 -0.654 0.000 2.179 269 I HA -0.259 3.909 4.170 -0.004 0.000 0.242 269 I C 2.712 178.690 176.117 -0.232 0.000 1.088 269 I CA 1.557 62.708 61.300 -0.248 0.000 1.357 269 I CB -0.533 37.429 38.000 -0.062 0.000 1.051 269 I HN 0.339 nan 8.210 nan 0.000 0.409 270 Q N 0.933 120.567 119.800 -0.276 0.000 2.135 270 Q HA -0.195 4.143 4.340 -0.004 0.000 0.204 270 Q C 1.806 177.671 176.000 -0.226 0.000 0.981 270 Q CA 1.519 57.228 55.803 -0.158 0.000 0.856 270 Q CB 0.119 28.852 28.738 -0.008 0.000 0.902 270 Q HN 0.187 nan 8.270 nan 0.000 0.425 271 K N -1.170 118.961 120.400 -0.449 0.000 2.444 271 K HA 0.159 4.476 4.320 -0.004 0.000 0.193 271 K C 0.607 177.034 176.600 -0.288 0.000 1.024 271 K CA 0.740 56.773 56.287 -0.423 0.000 1.077 271 K CB 0.225 32.291 32.500 -0.722 0.000 0.833 271 K HN 0.351 nan 8.250 nan 0.000 0.517 272 G N 1.745 110.407 108.800 -0.230 0.000 2.273 272 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.280 272 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.280 272 G C 0.229 175.073 174.900 -0.093 0.000 1.047 272 G CA 0.424 45.465 45.100 -0.098 0.000 0.869 272 G HN 0.497 nan 8.290 nan 0.000 0.502 273 A N -0.430 122.271 122.820 -0.198 0.000 2.286 273 A HA 0.685 5.002 4.320 -0.004 0.000 0.286 273 A C 1.157 178.757 177.584 0.027 0.000 1.097 273 A CA 0.499 52.432 52.037 -0.173 0.000 0.821 273 A CB 0.600 19.376 19.000 -0.373 0.000 1.076 273 A HN 0.650 nan 8.150 nan 0.000 0.490 274 D N -1.320 119.064 120.400 -0.026 0.000 2.417 274 D HA 0.158 4.796 4.640 -0.004 0.000 0.207 274 D C 0.031 176.284 176.300 -0.079 0.000 1.075 274 D CA 0.062 54.038 54.000 -0.041 0.000 0.851 274 D CB -0.062 40.607 40.800 -0.217 0.000 0.976 274 D HN 0.382 nan 8.370 nan 0.000 0.505 275 C N 0.260 119.532 119.300 -0.047 0.000 2.701 275 C HA 0.834 5.292 4.460 -0.004 0.000 0.336 275 C C -0.490 174.447 174.990 -0.088 0.000 1.123 275 C CA -0.054 59.009 59.018 0.074 0.000 1.326 275 C CB 0.906 28.680 27.740 0.057 0.000 1.833 275 C HN 0.400 nan 8.230 nan 0.000 0.473 276 G N 2.747 111.489 108.800 -0.097 0.000 2.659 276 G HA2 0.884 4.841 3.960 -0.004 0.000 0.296 276 G HA3 0.884 4.841 3.960 -0.004 0.000 0.296 276 G C -1.408 173.474 174.900 -0.031 0.000 1.369 276 G CA 0.055 44.972 45.100 -0.304 0.000 0.937 276 G HN 1.543 nan 8.290 nan 0.000 0.485 277 A N 1.197 123.956 122.820 -0.102 0.000 2.374 277 A HA 0.783 5.101 4.320 -0.004 0.000 0.305 277 A C -0.307 177.325 177.584 0.080 0.000 1.053 277 A CA -0.741 51.403 52.037 0.179 0.000 0.726 277 A CB 1.675 20.786 19.000 0.186 0.000 1.229 277 A HN 0.703 nan 8.150 nan 0.000 0.431 278 K N 1.795 122.147 120.400 -0.081 0.000 2.172 278 K HA 0.650 4.968 4.320 -0.004 0.000 0.276 278 K C -0.464 176.037 176.600 -0.165 0.000 1.013 278 K CA -0.360 55.711 56.287 -0.361 0.000 0.913 278 K CB 1.126 33.185 32.500 -0.735 0.000 1.055 278 K HN 0.912 nan 8.250 nan 0.000 0.461 279 V N 0.989 120.789 119.914 -0.191 0.000 3.160 279 V HA 0.759 4.877 4.120 -0.004 0.000 0.310 279 V C -0.816 175.151 176.094 -0.212 0.000 1.181 279 V CA -0.841 61.356 62.300 -0.171 0.000 1.047 279 V CB 1.586 33.355 31.823 -0.090 0.000 1.068 279 V HN 0.592 nan 8.190 nan 0.000 0.441 280 V N -0.859 118.928 119.914 -0.212 0.000 3.001 280 V HA 0.787 4.905 4.120 -0.004 0.000 0.314 280 V C -0.239 175.790 176.094 -0.107 0.000 1.099 280 V CA -0.657 61.546 62.300 -0.163 0.000 0.989 280 V CB 1.581 33.315 31.823 -0.148 0.000 1.040 280 V HN 1.289 nan 8.190 nan 0.000 0.434 281 E N 2.443 122.600 120.200 -0.071 0.000 2.415 281 E HA 0.143 4.490 4.350 -0.004 0.000 0.260 281 E C -0.105 176.484 176.600 -0.019 0.000 1.016 281 E CA 0.258 56.633 56.400 -0.042 0.000 0.924 281 E CB 0.552 30.231 29.700 -0.035 0.000 0.961 281 E HN 0.765 nan 8.360 nan 0.000 0.459 282 K N 3.750 124.146 120.400 -0.007 0.000 2.276 282 K HA 0.114 4.431 4.320 -0.004 0.000 0.285 282 K C 0.175 176.787 176.600 0.019 0.000 1.062 282 K CA 0.276 56.570 56.287 0.012 0.000 0.918 282 K CB 0.656 33.170 32.500 0.024 0.000 1.055 282 K HN 0.767 nan 8.250 nan 0.000 0.477 283 T N -0.184 114.383 114.554 0.020 0.000 2.971 283 T HA 0.049 4.396 4.350 -0.004 0.000 0.252 283 T C 0.439 175.150 174.700 0.019 0.000 1.022 283 T CA -0.126 61.984 62.100 0.017 0.000 0.980 283 T CB -0.104 68.771 68.868 0.011 0.000 1.044 283 T HN 0.636 nan 8.240 nan 0.000 0.501 284 N N 1.806 120.519 118.700 0.021 0.000 2.444 284 N HA 0.304 5.041 4.740 -0.004 0.000 0.262 284 N C -2.204 173.320 175.510 0.024 0.000 0.974 284 N CA -2.201 50.859 53.050 0.017 0.000 0.933 284 N CB 2.068 40.561 38.487 0.010 0.000 1.137 284 N HN -0.185 nan 8.380 nan 0.000 0.498 285 P HA -0.190 nan 4.420 nan 0.000 0.218 285 P C 0.811 178.132 177.300 0.035 0.000 1.152 285 P CA 1.609 64.732 63.100 0.037 0.000 0.857 285 P CB 0.110 31.831 31.700 0.034 0.000 0.787 286 T N -4.382 110.185 114.554 0.022 0.000 3.206 286 T HA 0.113 4.461 4.350 -0.004 0.000 0.253 286 T C 0.435 175.133 174.700 -0.003 0.000 1.042 286 T CA -0.494 61.617 62.100 0.019 0.000 0.931 286 T CB -0.738 68.139 68.868 0.014 0.000 1.029 286 T HN 0.137 nan 8.240 nan 0.000 0.564 287 E N 3.241 123.439 120.200 -0.003 0.000 2.414 287 E HA 0.075 4.423 4.350 -0.004 0.000 0.263 287 E C -1.923 174.629 176.600 -0.081 0.000 1.000 287 E CA -1.893 54.489 56.400 -0.030 0.000 0.914 287 E CB 0.676 30.379 29.700 0.006 0.000 0.948 287 E HN 0.153 nan 8.360 nan 0.000 0.444 288 P HA 0.035 nan 4.420 nan 0.000 0.225 288 P C -0.816 176.162 177.300 -0.536 0.000 1.768 288 P CA 0.028 62.738 63.100 -0.650 0.000 0.943 288 P CB -0.435 30.754 31.700 -0.852 0.000 1.936 289 V N -1.995 117.875 119.914 -0.074 0.000 2.735 289 V HA 0.867 4.985 4.120 -0.004 0.000 0.310 289 V C 0.481 176.688 176.094 0.188 0.000 1.061 289 V CA -1.065 61.287 62.300 0.086 0.000 0.913 289 V CB 1.607 33.436 31.823 0.010 0.000 1.005 289 V HN 0.230 nan 8.190 nan 0.000 0.428 290 G N 1.505 110.406 108.800 0.170 0.000 2.606 290 G HA2 0.541 4.498 3.960 -0.004 0.000 0.252 290 G HA3 0.541 4.498 3.960 -0.004 0.000 0.252 290 G C -0.178 174.699 174.900 -0.038 0.000 1.206 290 G CA 0.116 45.222 45.100 0.010 0.000 0.861 290 G HN 1.881 nan 8.290 nan 0.000 0.561 291 V N -0.763 119.110 119.914 -0.068 0.000 2.495 291 V HA 0.639 4.756 4.120 -0.004 0.000 0.298 291 V C 0.125 176.218 176.094 -0.001 0.000 1.031 291 V CA -1.145 61.154 62.300 -0.003 0.000 0.871 291 V CB 1.361 33.216 31.823 0.052 0.000 0.988 291 V HN 0.529 nan 8.190 nan 0.000 0.432 292 V N 4.541 124.504 119.914 0.082 0.000 2.614 292 V HA 0.552 4.669 4.120 -0.004 0.000 0.291 292 V C 0.661 176.894 176.094 0.232 0.000 1.049 292 V CA 0.554 62.950 62.300 0.159 0.000 1.038 292 V CB 0.419 32.389 31.823 0.245 0.000 0.980 292 V HN 1.443 nan 8.190 nan 0.000 0.481 293 C N 3.911 123.352 119.300 0.236 0.000 3.272 293 C HA 0.754 5.211 4.460 -0.004 0.000 0.363 293 C C -0.792 174.300 174.990 0.170 0.000 1.514 293 C CA -1.172 58.008 59.018 0.269 0.000 1.185 293 C CB 2.071 29.961 27.740 0.250 0.000 1.716 293 C HN 0.889 nan 8.230 nan 0.000 0.440 294 R N 0.622 121.152 120.500 0.051 0.000 2.480 294 R HA 0.783 5.120 4.340 -0.004 0.000 0.306 294 R C -1.954 174.283 176.300 -0.105 0.000 0.958 294 R CA -0.273 55.702 56.100 -0.208 0.000 0.861 294 R CB 1.930 31.992 30.300 -0.396 0.000 1.171 294 R HN 0.798 nan 8.270 nan 0.000 0.445 295 V N 4.398 124.232 119.914 -0.133 0.000 2.531 295 V HA 0.176 4.294 4.120 -0.004 0.000 0.301 295 V C -0.373 175.661 176.094 -0.099 0.000 1.034 295 V CA -0.584 61.665 62.300 -0.086 0.000 0.865 295 V CB 1.743 33.522 31.823 -0.073 0.000 0.995 295 V HN 0.914 nan 8.190 nan 0.000 0.424 296 D N 4.041 124.398 120.400 -0.071 0.000 2.792 296 D HA -0.202 4.435 4.640 -0.004 0.000 0.231 296 D C 1.322 177.573 176.300 -0.082 0.000 1.160 296 D CA 2.118 56.081 54.000 -0.063 0.000 0.697 296 D CB -1.026 39.745 40.800 -0.048 0.000 1.070 296 D HN 1.446 nan 8.370 nan 0.000 0.426 297 G N -2.667 106.061 108.800 -0.120 0.000 2.175 297 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.244 297 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.244 297 G C 0.233 175.010 174.900 -0.206 0.000 0.982 297 G CA 0.183 45.198 45.100 -0.141 0.000 0.641 297 G HN 0.782 nan 8.290 nan 0.000 0.527 298 V N 0.606 120.381 119.914 -0.232 0.000 2.680 298 V HA 0.734 4.851 4.120 -0.004 0.000 0.309 298 V C -0.173 175.723 176.094 -0.331 0.000 1.052 298 V CA -1.437 60.718 62.300 -0.241 0.000 0.908 298 V CB 1.399 33.127 31.823 -0.158 0.000 1.001 298 V HN 0.248 nan 8.190 nan 0.000 0.431 299 Y N 4.890 125.087 120.300 -0.172 0.000 2.425 299 Y HA 0.466 5.013 4.550 -0.004 0.000 0.331 299 Y C 0.809 176.575 175.900 -0.222 0.000 1.157 299 Y CA 0.335 58.280 58.100 -0.259 0.000 1.372 299 Y CB 0.698 38.784 38.460 -0.623 0.000 1.253 299 Y HN 0.534 nan 8.280 nan 0.000 0.536 300 Q N 1.050 120.856 119.800 0.010 0.000 2.626 300 Q HA 0.611 4.949 4.340 -0.004 0.000 0.300 300 Q C -1.741 174.239 176.000 -0.034 0.000 0.988 300 Q CA -1.100 54.693 55.803 -0.017 0.000 0.761 300 Q CB 2.736 31.442 28.738 -0.052 0.000 1.494 300 Q HN 0.383 nan 8.270 nan 0.000 0.439 301 V N 1.094 120.875 119.914 -0.221 0.000 2.483 301 V HA 0.312 4.429 4.120 -0.004 0.000 0.297 301 V C -0.579 175.283 176.094 -0.387 0.000 1.027 301 V CA -0.694 61.327 62.300 -0.466 0.000 0.855 301 V CB 1.972 33.030 31.823 -1.274 0.000 0.995 301 V HN 0.505 nan 8.190 nan 0.000 0.424 302 V N 4.270 124.045 119.914 -0.233 0.000 2.368 302 V HA 0.277 4.394 4.120 -0.004 0.000 0.266 302 V C 0.424 176.434 176.094 -0.139 0.000 1.045 302 V CA -0.438 61.784 62.300 -0.130 0.000 0.899 302 V CB 1.284 33.019 31.823 -0.147 0.000 1.006 302 V HN 0.959 nan 8.190 nan 0.000 0.470 303 E N 3.812 123.972 120.200 -0.067 0.000 2.437 303 E HA -0.062 4.285 4.350 -0.004 0.000 0.263 303 E C 0.809 177.313 176.600 -0.159 0.000 1.030 303 E CA 0.256 56.579 56.400 -0.128 0.000 0.934 303 E CB 0.376 30.001 29.700 -0.125 0.000 0.943 303 E HN 0.634 nan 8.360 nan 0.000 0.444 304 Y N 1.339 121.625 120.300 -0.023 0.000 2.256 304 Y HA -0.154 4.394 4.550 -0.004 0.000 0.288 304 Y C 1.729 177.632 175.900 0.006 0.000 1.155 304 Y CA 1.157 59.248 58.100 -0.014 0.000 1.203 304 Y CB -0.875 37.580 38.460 -0.008 0.000 0.980 304 Y HN 0.354 nan 8.280 nan 0.000 0.530 305 S N -0.523 114.923 115.700 -0.423 0.000 2.607 305 S HA -0.005 4.463 4.470 -0.004 0.000 0.224 305 S C 0.960 175.521 174.600 -0.066 0.000 0.969 305 S CA 0.660 58.761 58.200 -0.165 0.000 0.927 305 S CB -0.261 62.793 63.200 -0.244 0.000 0.772 305 S HN 0.698 nan 8.310 nan 0.000 0.533 306 E N 0.222 120.386 120.200 -0.060 0.000 2.603 306 E HA 0.418 4.765 4.350 -0.004 0.000 0.211 306 E C -0.204 176.375 176.600 -0.035 0.000 0.995 306 E CA -0.235 56.153 56.400 -0.019 0.000 0.990 306 E CB 0.706 30.427 29.700 0.036 0.000 1.036 306 E HN 0.543 nan 8.360 nan 0.000 0.475 307 I N 1.540 122.088 120.570 -0.036 0.000 2.498 307 I HA 0.216 4.383 4.170 -0.004 0.000 0.301 307 I C 0.186 176.283 176.117 -0.034 0.000 0.984 307 I CA -0.586 60.680 61.300 -0.056 0.000 1.204 307 I CB 1.163 39.125 38.000 -0.064 0.000 1.362 307 I HN -0.012 nan 8.210 nan 0.000 0.471 308 S N 5.876 121.548 115.700 -0.046 0.000 2.632 308 S HA 0.163 4.630 4.470 -0.004 0.000 0.271 308 S C 0.702 175.296 174.600 -0.010 0.000 1.260 308 S CA -0.697 57.487 58.200 -0.025 0.000 1.010 308 S CB 1.681 64.864 63.200 -0.029 0.000 0.965 308 S HN 0.712 nan 8.310 nan 0.000 0.534 309 L N 2.097 123.321 121.223 0.002 0.000 2.046 309 L HA 0.098 4.436 4.340 -0.004 0.000 0.208 309 L C 2.628 179.509 176.870 0.019 0.000 1.077 309 L CA 2.325 57.172 54.840 0.013 0.000 0.747 309 L CB -1.548 40.519 42.059 0.013 0.000 0.896 309 L HN 0.967 nan 8.230 nan 0.000 0.432 310 A N -1.605 121.224 122.820 0.015 0.000 1.908 310 A HA -0.232 4.085 4.320 -0.004 0.000 0.218 310 A C 2.268 179.879 177.584 0.045 0.000 1.181 310 A CA 2.457 54.509 52.037 0.026 0.000 0.627 310 A CB -1.187 17.824 19.000 0.019 0.000 0.818 310 A HN 0.513 nan 8.150 nan 0.000 0.445 311 T N 0.130 114.700 114.554 0.028 0.000 2.770 311 T HA 0.064 4.411 4.350 -0.004 0.000 0.263 311 T C 2.247 177.001 174.700 0.090 0.000 1.039 311 T CA 1.414 63.541 62.100 0.044 0.000 1.142 311 T CB -0.481 68.332 68.868 -0.091 0.000 0.868 311 T HN 0.599 nan 8.240 nan 0.000 0.435 312 A N 1.192 124.037 122.820 0.040 0.000 1.978 312 A HA -0.154 4.163 4.320 -0.004 0.000 0.220 312 A C 2.148 179.785 177.584 0.088 0.000 1.170 312 A CA 1.428 53.504 52.037 0.065 0.000 0.636 312 A CB -0.528 18.495 19.000 0.040 0.000 0.810 312 A HN 0.534 nan 8.150 nan 0.000 0.448 313 Q N -0.965 118.878 119.800 0.073 0.000 2.392 313 Q HA 0.098 4.435 4.340 -0.004 0.000 0.203 313 Q C 0.269 176.308 176.000 0.066 0.000 0.917 313 Q CA -0.130 55.709 55.803 0.060 0.000 0.939 313 Q CB 0.184 28.946 28.738 0.041 0.000 1.063 313 Q HN 0.486 nan 8.270 nan 0.000 0.516 314 K N 1.643 122.100 120.400 0.096 0.000 2.484 314 K HA 0.022 4.340 4.320 -0.004 0.000 0.280 314 K C -0.312 176.321 176.600 0.054 0.000 1.013 314 K CA 0.345 56.684 56.287 0.086 0.000 1.029 314 K CB 0.491 33.075 32.500 0.139 0.000 0.902 314 K HN -0.047 nan 8.250 nan 0.000 0.481 315 R N 1.392 121.907 120.500 0.024 0.000 2.668 315 R HA 0.233 4.570 4.340 -0.004 0.000 0.279 315 R C 0.039 176.327 176.300 -0.020 0.000 0.976 315 R CA -0.542 55.560 56.100 0.002 0.000 0.978 315 R CB 1.779 32.081 30.300 0.004 0.000 1.133 315 R HN 0.803 nan 8.270 nan 0.000 0.484 316 S N -0.298 115.380 115.700 -0.035 0.000 2.758 316 S HA 0.217 4.685 4.470 -0.004 0.000 0.292 316 S C 1.098 175.681 174.600 -0.029 0.000 1.131 316 S CA -0.669 57.503 58.200 -0.047 0.000 0.997 316 S CB 1.383 64.542 63.200 -0.068 0.000 1.111 316 S HN 0.472 nan 8.310 nan 0.000 0.552 317 S N 1.671 117.354 115.700 -0.028 0.000 2.359 317 S HA -0.182 4.285 4.470 -0.004 0.000 0.223 317 S C 1.392 175.982 174.600 -0.016 0.000 1.039 317 S CA 1.887 60.075 58.200 -0.019 0.000 1.042 317 S CB -0.985 62.204 63.200 -0.018 0.000 0.915 317 S HN 0.972 nan 8.310 nan 0.000 0.439 318 D N 0.617 121.006 120.400 -0.019 0.000 2.392 318 D HA 0.144 4.781 4.640 -0.004 0.000 0.228 318 D C 1.256 177.548 176.300 -0.013 0.000 1.003 318 D CA 0.875 54.865 54.000 -0.016 0.000 0.917 318 D CB -0.873 39.916 40.800 -0.018 0.000 0.890 318 D HN 0.506 nan 8.370 nan 0.000 0.532 319 G N 0.277 109.069 108.800 -0.014 0.000 2.195 319 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.246 319 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.246 319 G C 0.397 175.292 174.900 -0.009 0.000 0.984 319 G CA 0.170 45.264 45.100 -0.009 0.000 0.633 319 G HN 0.757 nan 8.290 nan 0.000 0.525 320 R N 0.472 120.964 120.500 -0.014 0.000 2.553 320 R HA 0.731 5.068 4.340 -0.004 0.000 0.263 320 R C 0.333 176.625 176.300 -0.014 0.000 1.066 320 R CA -0.937 55.155 56.100 -0.012 0.000 1.135 320 R CB 0.782 31.072 30.300 -0.017 0.000 1.148 320 R HN 0.216 nan 8.270 nan 0.000 0.558 321 L N 2.205 123.427 121.223 -0.002 0.000 2.490 321 L HA -0.046 4.291 4.340 -0.004 0.000 0.274 321 L C 1.760 178.611 176.870 -0.032 0.000 1.201 321 L CA -0.304 54.542 54.840 0.010 0.000 0.869 321 L CB 0.362 42.449 42.059 0.046 0.000 1.123 321 L HN 0.661 nan 8.230 nan 0.000 0.484 322 L N 3.868 125.050 121.223 -0.068 0.000 2.017 322 L HA -0.105 4.233 4.340 -0.004 0.000 0.208 322 L C 0.638 177.261 176.870 -0.411 0.000 1.073 322 L CA 1.761 56.447 54.840 -0.256 0.000 0.745 322 L CB -0.222 41.641 42.059 -0.327 0.000 0.894 322 L HN 0.334 nan 8.230 nan 0.000 0.432 323 F N 0.641 120.597 119.950 0.011 0.000 2.329 323 F HA 0.244 4.768 4.527 -0.005 0.000 0.362 323 F C 1.031 176.836 175.800 0.007 0.000 1.113 323 F CA -0.247 57.761 58.000 0.013 0.000 1.212 323 F CB -0.317 38.690 39.000 0.013 0.000 1.509 323 F HN 0.255 nan 8.300 nan 0.000 0.546 324 N N 0.633 119.384 118.700 0.085 0.000 2.204 324 N HA 0.288 5.025 4.740 -0.004 0.000 0.219 324 N C 0.240 175.771 175.510 0.035 0.000 1.151 324 N CA -0.312 52.769 53.050 0.051 0.000 0.867 324 N CB 0.674 39.167 38.487 0.010 0.000 1.043 324 N HN 0.334 nan 8.380 nan 0.000 0.516 325 A N 1.157 124.015 122.820 0.064 0.000 3.004 325 A HA 0.465 4.782 4.320 -0.004 0.000 0.286 325 A C 0.797 178.395 177.584 0.023 0.000 1.632 325 A CA -0.613 51.447 52.037 0.037 0.000 1.339 325 A CB -0.644 18.402 19.000 0.077 0.000 1.136 325 A HN 0.369 nan 8.150 nan 0.000 0.577 326 G N 1.641 110.426 108.800 -0.025 0.000 2.335 326 G HA2 0.266 4.223 3.960 -0.004 0.000 0.268 326 G HA3 0.266 4.223 3.960 -0.004 0.000 0.268 326 G C 0.168 175.001 174.900 -0.112 0.000 1.228 326 G CA -0.354 44.709 45.100 -0.061 0.000 0.968 326 G HN 0.738 nan 8.290 nan 0.000 0.459 327 N N 1.549 120.214 118.700 -0.059 0.000 2.483 327 N HA 0.097 4.834 4.740 -0.004 0.000 0.264 327 N C 1.089 176.516 175.510 -0.138 0.000 1.197 327 N CA -0.222 52.818 53.050 -0.017 0.000 0.927 327 N CB 0.475 38.986 38.487 0.041 0.000 1.065 327 N HN 0.503 nan 8.380 nan 0.000 0.461 328 I N 0.829 121.288 120.570 -0.185 0.000 3.877 328 I HA 0.480 4.647 4.170 -0.004 0.000 0.332 328 I C 0.538 176.623 176.117 -0.054 0.000 1.525 328 I CA -0.633 60.451 61.300 -0.360 0.000 1.146 328 I CB -0.176 37.431 38.000 -0.655 0.000 1.137 328 I HN 0.518 nan 8.210 nan 0.000 0.424 329 A N 1.496 124.347 122.820 0.051 0.000 2.687 329 A HA -0.280 4.037 4.320 -0.004 0.000 0.299 329 A C -0.476 176.987 177.584 -0.201 0.000 1.497 329 A CA 1.008 53.023 52.037 -0.036 0.000 0.751 329 A CB -2.789 16.239 19.000 0.046 0.000 1.048 329 A HN 0.803 nan 8.150 nan 0.000 0.464 330 N N 0.768 119.380 118.700 -0.147 0.000 2.576 330 N HA 0.560 5.298 4.740 -0.004 0.000 0.269 330 N C -0.776 174.886 175.510 0.254 0.000 1.058 330 N CA -0.490 52.602 53.050 0.069 0.000 0.860 330 N CB 0.880 39.444 38.487 0.129 0.000 1.249 330 N HN 0.498 nan 8.380 nan 0.000 0.525 331 H N 0.785 120.128 119.070 0.455 0.000 2.670 331 H HA 0.423 4.977 4.556 -0.004 0.000 0.361 331 H C -1.123 174.370 175.328 0.275 0.000 1.169 331 H CA -0.725 55.525 56.048 0.337 0.000 1.198 331 H CB 1.441 31.277 29.762 0.123 0.000 1.700 331 H HN 0.382 nan 8.280 nan 0.000 0.542 332 F N 2.089 122.001 119.950 -0.063 0.000 2.449 332 F HA 0.529 5.053 4.527 -0.005 0.000 0.342 332 F C -1.715 173.807 175.800 -0.463 0.000 1.127 332 F CA -0.715 57.121 58.000 -0.273 0.000 0.975 332 F CB 0.667 39.328 39.000 -0.566 0.000 1.146 332 F HN 0.326 nan 8.300 nan 0.000 0.444 333 F N 3.287 122.969 119.950 -0.445 0.000 2.547 333 F HA 0.393 4.917 4.527 -0.004 0.000 0.316 333 F C 0.139 175.540 175.800 -0.666 0.000 1.121 333 F CA -1.096 56.757 58.000 -0.246 0.000 0.911 333 F CB 2.343 41.426 39.000 0.138 0.000 1.179 333 F HN 0.527 nan 8.300 nan 0.000 0.443 334 T N -0.829 113.520 114.554 -0.341 0.000 2.904 334 T HA 0.257 4.605 4.350 -0.004 0.000 0.290 334 T C 1.016 175.475 174.700 -0.402 0.000 1.018 334 T CA -0.781 60.902 62.100 -0.696 0.000 1.075 334 T CB 1.585 69.931 68.868 -0.869 0.000 0.986 334 T HN 0.363 nan 8.240 nan 0.000 0.523 335 V N 3.144 122.757 119.914 -0.501 0.000 2.255 335 V HA -0.085 4.033 4.120 -0.004 0.000 0.247 335 V C -0.415 175.575 176.094 -0.174 0.000 1.051 335 V CA 1.680 63.829 62.300 -0.252 0.000 1.018 335 V CB -1.661 30.060 31.823 -0.170 0.000 0.641 335 V HN 0.763 nan 8.190 nan 0.000 0.445 336 P HA -0.199 nan 4.420 nan 0.000 0.216 336 P C 1.691 179.012 177.300 0.034 0.000 1.150 336 P CA 1.492 64.561 63.100 -0.052 0.000 0.843 336 P CB -0.129 31.564 31.700 -0.013 0.000 0.787 337 F N -0.079 119.794 119.950 -0.128 0.000 2.113 337 F HA -0.111 4.413 4.527 -0.005 0.000 0.297 337 F C 1.954 177.732 175.800 -0.036 0.000 1.103 337 F CA 1.275 59.260 58.000 -0.026 0.000 1.248 337 F CB -1.086 37.923 39.000 0.014 0.000 0.999 337 F HN -0.241 nan 8.300 nan 0.000 0.475 338 L N -0.166 120.923 121.223 -0.222 0.000 2.083 338 L HA -0.216 4.122 4.340 -0.004 0.000 0.209 338 L C 2.838 179.557 176.870 -0.252 0.000 1.083 338 L CA 1.112 55.752 54.840 -0.333 0.000 0.752 338 L CB -0.560 41.390 42.059 -0.182 0.000 0.899 338 L HN 0.083 nan 8.230 nan 0.000 0.433 339 R N 0.189 120.590 120.500 -0.165 0.000 2.080 339 R HA -0.189 4.148 4.340 -0.004 0.000 0.236 339 R C 1.837 178.034 176.300 -0.171 0.000 1.137 339 R CA 1.994 58.013 56.100 -0.134 0.000 0.943 339 R CB -0.411 29.840 30.300 -0.082 0.000 0.846 339 R HN 0.426 nan 8.270 nan 0.000 0.431 340 D N -0.087 120.217 120.400 -0.161 0.000 2.218 340 D HA -0.117 4.520 4.640 -0.004 0.000 0.204 340 D C 1.895 177.971 176.300 -0.375 0.000 0.976 340 D CA 0.912 54.765 54.000 -0.245 0.000 0.853 340 D CB 0.098 40.856 40.800 -0.070 0.000 0.939 340 D HN 0.092 nan 8.370 nan 0.000 0.481 341 V N 0.767 120.505 119.914 -0.293 0.000 2.323 341 V HA -0.168 3.949 4.120 -0.004 0.000 0.244 341 V C 2.685 178.610 176.094 -0.281 0.000 1.041 341 V CA 0.803 62.925 62.300 -0.297 0.000 1.025 341 V CB -0.241 31.196 31.823 -0.643 0.000 0.656 341 V HN 0.029 nan 8.190 nan 0.000 0.451 342 V N 1.964 121.745 119.914 -0.221 0.000 2.392 342 V HA -0.178 3.939 4.120 -0.004 0.000 0.249 342 V C 1.297 177.314 176.094 -0.128 0.000 1.059 342 V CA 2.206 64.434 62.300 -0.120 0.000 1.051 342 V CB -0.873 30.896 31.823 -0.091 0.000 0.658 342 V HN 0.964 nan 8.190 nan 0.000 0.455 343 N N -1.686 116.907 118.700 -0.178 0.000 2.497 343 N HA 0.345 5.083 4.740 -0.004 0.000 0.284 343 N C -0.336 175.032 175.510 -0.237 0.000 1.459 343 N CA 0.130 53.081 53.050 -0.166 0.000 0.899 343 N CB 1.262 39.674 38.487 -0.125 0.000 1.316 343 N HN 0.153 nan 8.380 nan 0.000 0.500 344 V N -1.275 118.435 119.914 -0.340 0.000 4.905 344 V HA 0.079 4.196 4.120 -0.004 0.000 0.134 344 V C 0.905 176.710 176.094 -0.481 0.000 1.269 344 V CA 0.201 62.216 62.300 -0.475 0.000 1.048 344 V CB -0.679 30.676 31.823 -0.779 0.000 1.229 344 V HN 0.108 nan 8.190 nan 0.000 0.644 345 Y N 1.350 121.395 120.300 -0.424 0.000 2.220 345 Y HA -0.152 4.396 4.550 -0.004 0.000 0.291 345 Y C 2.533 178.163 175.900 -0.449 0.000 1.129 345 Y CA 1.484 59.168 58.100 -0.694 0.000 1.161 345 Y CB -0.176 37.541 38.460 -1.238 0.000 0.997 345 Y HN 0.478 nan 8.280 nan 0.000 0.522 346 E N 1.273 121.374 120.200 -0.166 0.000 2.246 346 E HA -0.266 4.081 4.350 -0.004 0.000 0.232 346 E C -0.784 175.812 176.600 -0.008 0.000 1.087 346 E CA 2.671 59.024 56.400 -0.077 0.000 0.964 346 E CB -1.558 28.117 29.700 -0.043 0.000 0.827 346 E HN 0.244 nan 8.360 nan 0.000 0.476 347 P HA -0.158 nan 4.420 nan 0.000 0.216 347 P C 1.021 178.383 177.300 0.104 0.000 1.150 347 P CA 2.006 65.157 63.100 0.085 0.000 0.843 347 P CB -0.150 31.590 31.700 0.067 0.000 0.787 348 Q N -1.034 118.810 119.800 0.074 0.000 2.364 348 Q HA -0.043 4.294 4.340 -0.004 0.000 0.207 348 Q C 0.488 176.576 176.000 0.146 0.000 0.970 348 Q CA 0.321 56.208 55.803 0.140 0.000 0.888 348 Q CB -0.467 28.394 28.738 0.205 0.000 0.951 348 Q HN 0.335 nan 8.270 nan 0.000 0.469 349 L N 1.709 122.991 121.223 0.097 0.000 2.453 349 L HA -0.002 4.335 4.340 -0.004 0.000 0.272 349 L C 0.213 177.013 176.870 -0.118 0.000 1.182 349 L CA 0.204 55.055 54.840 0.018 0.000 0.858 349 L CB 0.345 42.395 42.059 -0.015 0.000 1.120 349 L HN 0.091 nan 8.230 nan 0.000 0.474 350 Q N 0.706 120.403 119.800 -0.173 0.000 2.240 350 Q HA 0.397 4.734 4.340 -0.004 0.000 0.260 350 Q C -1.170 174.567 176.000 -0.438 0.000 1.018 350 Q CA -0.823 54.823 55.803 -0.260 0.000 0.898 350 Q CB 1.664 30.279 28.738 -0.206 0.000 1.301 350 Q HN 0.436 nan 8.270 nan 0.000 0.469 351 H N 0.371 119.217 119.070 -0.373 0.000 2.527 351 H HA 0.247 4.800 4.556 -0.004 0.000 0.321 351 H C -0.688 174.382 175.328 -0.429 0.000 1.087 351 H CA -0.266 55.554 56.048 -0.381 0.000 1.337 351 H CB 0.637 30.171 29.762 -0.380 0.000 1.440 351 H HN 0.360 nan 8.280 nan 0.000 0.490 352 H N 1.958 120.816 119.070 -0.353 0.000 2.487 352 H HA 0.289 4.842 4.556 -0.004 0.000 0.333 352 H C -0.334 174.903 175.328 -0.152 0.000 1.114 352 H CA -0.511 55.344 56.048 -0.322 0.000 1.310 352 H CB 1.431 30.791 29.762 -0.671 0.000 1.462 352 H HN 0.262 nan 8.280 nan 0.000 0.516 353 V N 1.484 121.423 119.914 0.041 0.000 2.667 353 V HA 0.621 4.738 4.120 -0.004 0.000 0.308 353 V C -0.052 176.144 176.094 0.170 0.000 1.048 353 V CA -0.797 61.567 62.300 0.107 0.000 0.928 353 V CB 1.628 33.567 31.823 0.194 0.000 1.004 353 V HN 0.920 nan 8.190 nan 0.000 0.444 354 A N 3.207 126.125 122.820 0.163 0.000 2.402 354 A HA 0.742 5.059 4.320 -0.004 0.000 0.291 354 A C -0.835 176.857 177.584 0.180 0.000 1.051 354 A CA -0.729 51.412 52.037 0.173 0.000 0.716 354 A CB 1.344 20.418 19.000 0.125 0.000 1.223 354 A HN 0.787 nan 8.150 nan 0.000 0.425 355 Q N 1.779 121.736 119.800 0.262 0.000 2.352 355 Q HA 0.497 4.835 4.340 -0.004 0.000 0.260 355 Q C -0.150 175.939 176.000 0.149 0.000 0.976 355 Q CA 0.438 56.393 55.803 0.254 0.000 0.881 355 Q CB 0.873 29.860 28.738 0.415 0.000 1.235 355 Q HN 0.510 nan 8.270 nan 0.000 0.419 356 K N 1.324 121.775 120.400 0.086 0.000 2.495 356 K HA 0.422 4.739 4.320 -0.004 0.000 0.268 356 K C -1.002 175.631 176.600 0.056 0.000 1.008 356 K CA -0.916 55.411 56.287 0.066 0.000 0.882 356 K CB 1.818 34.340 32.500 0.037 0.000 1.443 356 K HN 0.373 nan 8.250 nan 0.000 0.447 357 K N 1.840 122.278 120.400 0.064 0.000 2.299 357 K HA 0.418 4.735 4.320 -0.004 0.000 0.268 357 K C -0.331 176.307 176.600 0.063 0.000 1.075 357 K CA -0.247 56.082 56.287 0.070 0.000 0.936 357 K CB 0.245 32.793 32.500 0.081 0.000 1.228 357 K HN 0.361 nan 8.250 nan 0.000 0.454 358 I N 4.911 125.509 120.570 0.048 0.000 2.321 358 I HA 0.232 4.399 4.170 -0.004 0.000 0.291 358 I C -2.233 173.985 176.117 0.168 0.000 0.998 358 I CA -2.619 58.720 61.300 0.065 0.000 1.227 358 I CB 1.145 39.148 38.000 0.006 0.000 1.368 358 I HN 0.233 nan 8.210 nan 0.000 0.466 359 P HA 0.127 nan 4.420 nan 0.000 0.268 359 P C -1.370 176.076 177.300 0.243 0.000 1.204 359 P CA 0.273 63.478 63.100 0.175 0.000 0.768 359 P CB 0.281 32.025 31.700 0.073 0.000 0.842 360 Y N -0.419 119.884 120.300 0.004 0.000 2.728 360 Y HA 0.711 5.258 4.550 -0.005 0.000 0.330 360 Y C -1.487 174.411 175.900 -0.003 0.000 1.234 360 Y CA -1.569 56.534 58.100 0.006 0.000 1.070 360 Y CB 0.722 39.194 38.460 0.020 0.000 1.300 360 Y HN -0.048 nan 8.280 nan 0.000 0.467 361 V N 2.921 122.803 119.914 -0.053 0.000 2.328 361 V HA 0.228 4.345 4.120 -0.004 0.000 0.278 361 V C -0.494 175.615 176.094 0.026 0.000 1.021 361 V CA -0.697 61.508 62.300 -0.159 0.000 0.838 361 V CB 0.115 31.816 31.823 -0.204 0.000 0.999 361 V HN 0.833 nan 8.190 nan 0.000 0.447 362 D N 3.295 123.628 120.400 -0.112 0.000 2.312 362 D HA -0.023 4.614 4.640 -0.004 0.000 0.244 362 D C 1.487 177.945 176.300 0.265 0.000 1.328 362 D CA 0.460 54.546 54.000 0.145 0.000 0.965 362 D CB 0.353 41.184 40.800 0.052 0.000 1.140 362 D HN 0.543 nan 8.370 nan 0.000 0.523 363 T N -3.715 110.977 114.554 0.230 0.000 3.035 363 T HA -0.131 4.217 4.350 -0.004 0.000 0.268 363 T C 1.247 176.062 174.700 0.192 0.000 1.109 363 T CA 0.783 63.004 62.100 0.201 0.000 1.119 363 T CB -0.403 68.532 68.868 0.112 0.000 0.900 363 T HN 0.488 nan 8.240 nan 0.000 0.503 364 Q N 1.082 120.980 119.800 0.163 0.000 2.228 364 Q HA 0.358 4.696 4.340 -0.004 0.000 0.211 364 Q C 1.170 177.268 176.000 0.164 0.000 0.890 364 Q CA -0.073 55.809 55.803 0.131 0.000 0.953 364 Q CB 0.000 28.782 28.738 0.073 0.000 1.053 364 Q HN 0.694 nan 8.270 nan 0.000 0.471 365 G N 1.992 110.969 108.800 0.294 0.000 2.341 365 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.292 365 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.292 365 G C -0.206 174.673 174.900 -0.036 0.000 1.021 365 G CA 0.594 45.792 45.100 0.164 0.000 0.905 365 G HN 0.424 nan 8.290 nan 0.000 0.508 366 Q N -1.044 118.723 119.800 -0.055 0.000 2.365 366 Q HA 0.650 4.988 4.340 -0.004 0.000 0.269 366 Q C 0.048 175.935 176.000 -0.188 0.000 1.061 366 Q CA -1.106 54.636 55.803 -0.101 0.000 0.816 366 Q CB 1.102 29.802 28.738 -0.064 0.000 1.325 366 Q HN 0.304 nan 8.270 nan 0.000 0.446 367 L N 4.235 125.352 121.223 -0.177 0.000 2.278 367 L HA 0.339 4.676 4.340 -0.004 0.000 0.287 367 L C -0.632 176.100 176.870 -0.230 0.000 1.072 367 L CA -0.372 54.339 54.840 -0.215 0.000 0.819 367 L CB 0.366 42.340 42.059 -0.141 0.000 1.176 367 L HN 0.526 nan 8.230 nan 0.000 0.435 368 I N 3.729 124.067 120.570 -0.387 0.000 2.530 368 I HA 0.286 4.453 4.170 -0.004 0.000 0.297 368 I C -0.088 175.946 176.117 -0.138 0.000 1.011 368 I CA -0.415 60.707 61.300 -0.297 0.000 1.107 368 I CB 1.906 39.652 38.000 -0.422 0.000 1.285 368 I HN 0.387 nan 8.210 nan 0.000 0.436 369 K N 6.575 126.969 120.400 -0.009 0.000 2.419 369 K HA 0.378 4.696 4.320 -0.004 0.000 0.244 369 K C -2.370 174.296 176.600 0.110 0.000 1.045 369 K CA -1.489 54.836 56.287 0.062 0.000 1.004 369 K CB 0.556 33.076 32.500 0.033 0.000 1.376 369 K HN 0.357 nan 8.250 nan 0.000 0.460 370 P HA -0.021 nan 4.420 nan 0.000 0.266 370 P C -0.753 176.616 177.300 0.114 0.000 1.195 370 P CA 0.048 63.255 63.100 0.179 0.000 0.768 370 P CB 0.827 32.651 31.700 0.207 0.000 0.838 371 D N 0.606 121.063 120.400 0.095 0.000 2.363 371 D HA 0.104 4.741 4.640 -0.004 0.000 0.214 371 D C 0.111 176.456 176.300 0.076 0.000 1.093 371 D CA 0.165 54.209 54.000 0.074 0.000 0.837 371 D CB 0.118 40.954 40.800 0.060 0.000 0.948 371 D HN 0.295 nan 8.370 nan 0.000 0.507 372 K N 0.606 121.060 120.400 0.090 0.000 2.498 372 K HA 0.375 4.693 4.320 -0.004 0.000 0.254 372 K C -3.031 173.645 176.600 0.126 0.000 0.933 372 K CA -2.106 54.239 56.287 0.096 0.000 0.806 372 K CB 2.256 34.806 32.500 0.083 0.000 1.301 372 K HN -0.216 nan 8.250 nan 0.000 0.432 373 P HA -0.053 nan 4.420 nan 0.000 0.262 373 P C -0.192 177.304 177.300 0.327 0.000 1.182 373 P CA 0.267 63.504 63.100 0.228 0.000 0.761 373 P CB 0.354 32.244 31.700 0.316 0.000 0.795 374 N N 1.521 120.307 118.700 0.144 0.000 2.160 374 N HA 0.255 4.992 4.740 -0.004 0.000 0.226 374 N C 0.319 175.572 175.510 -0.428 0.000 1.256 374 N CA -0.232 52.847 53.050 0.047 0.000 0.890 374 N CB 0.793 39.196 38.487 -0.139 0.000 1.116 374 N HN 0.460 nan 8.380 nan 0.000 0.517 375 G N 0.342 108.699 108.800 -0.739 0.000 2.430 375 G HA2 0.527 4.484 3.960 -0.004 0.000 0.300 375 G HA3 0.527 4.484 3.960 -0.004 0.000 0.300 375 G C -1.792 172.721 174.900 -0.644 0.000 1.330 375 G CA -0.747 43.786 45.100 -0.944 0.000 0.813 375 G HN 0.287 nan 8.290 nan 0.000 0.487 376 I N -2.588 117.740 120.570 -0.402 0.000 3.002 376 I HA 0.902 5.069 4.170 -0.004 0.000 0.310 376 I C -0.761 175.311 176.117 -0.074 0.000 1.087 376 I CA -1.270 59.930 61.300 -0.167 0.000 1.017 376 I CB 2.641 40.543 38.000 -0.164 0.000 1.226 376 I HN 0.580 nan 8.210 nan 0.000 0.443 377 K N 3.908 124.300 120.400 -0.014 0.000 2.270 377 K HA 0.661 4.979 4.320 -0.004 0.000 0.255 377 K C -1.497 175.103 176.600 0.001 0.000 0.936 377 K CA -0.691 55.595 56.287 -0.002 0.000 0.809 377 K CB 1.844 34.356 32.500 0.020 0.000 1.131 377 K HN 0.780 nan 8.250 nan 0.000 0.427 378 M N 2.887 122.475 119.600 -0.021 0.000 2.336 378 M HA 0.346 4.824 4.480 -0.004 0.000 0.342 378 M C -0.896 175.421 176.300 0.028 0.000 1.128 378 M CA -0.332 54.951 55.300 -0.029 0.000 1.016 378 M CB 1.940 34.438 32.600 -0.171 0.000 1.665 378 M HN 0.583 nan 8.290 nan 0.000 0.445 379 E N 1.751 121.957 120.200 0.010 0.000 2.366 379 E HA 0.424 4.772 4.350 -0.004 0.000 0.278 379 E C -1.521 174.908 176.600 -0.285 0.000 0.923 379 E CA -0.908 55.452 56.400 -0.067 0.000 0.761 379 E CB 3.200 32.881 29.700 -0.032 0.000 1.231 379 E HN 0.471 nan 8.360 nan 0.000 0.443 380 K N 1.299 121.527 120.400 -0.288 0.000 2.123 380 K HA 0.501 4.819 4.320 -0.004 0.000 0.259 380 K C -1.190 175.279 176.600 -0.219 0.000 0.960 380 K CA -0.636 55.431 56.287 -0.366 0.000 0.872 380 K CB 0.887 33.193 32.500 -0.323 0.000 1.079 380 K HN 0.198 nan 8.250 nan 0.000 0.440 381 F N 1.810 121.579 119.950 -0.302 0.000 2.444 381 F HA 0.168 4.692 4.527 -0.004 0.000 0.342 381 F C 1.246 176.742 175.800 -0.508 0.000 1.121 381 F CA -1.385 56.253 58.000 -0.604 0.000 0.997 381 F CB 1.231 39.532 39.000 -1.164 0.000 1.130 381 F HN 0.259 nan 8.300 nan 0.000 0.454 382 V N 5.185 124.978 119.914 -0.202 0.000 2.439 382 V HA -0.317 3.800 4.120 -0.004 0.000 0.253 382 V C 1.853 178.005 176.094 0.097 0.000 1.074 382 V CA 2.350 64.668 62.300 0.030 0.000 1.076 382 V CB -0.685 31.209 31.823 0.118 0.000 0.664 382 V HN 0.646 nan 8.190 nan 0.000 0.461 383 F N -0.485 119.441 119.950 -0.040 0.000 2.811 383 F HA 0.311 4.835 4.527 -0.005 0.000 0.301 383 F C 1.406 176.812 175.800 -0.656 0.000 1.151 383 F CA -0.136 57.432 58.000 -0.720 0.000 1.412 383 F CB -1.241 37.225 39.000 -0.890 0.000 1.113 383 F HN 0.156 nan 8.300 nan 0.000 0.579 384 D N 1.692 122.074 120.400 -0.029 0.000 2.378 384 D HA -0.025 4.612 4.640 -0.004 0.000 0.227 384 D C 2.019 178.282 176.300 -0.060 0.000 1.012 384 D CA 0.959 54.974 54.000 0.025 0.000 0.905 384 D CB -0.251 40.590 40.800 0.067 0.000 0.895 384 D HN 0.650 nan 8.370 nan 0.000 0.532 385 I N -4.052 116.499 120.570 -0.031 0.000 3.860 385 I HA 0.057 4.225 4.170 -0.004 0.000 0.319 385 I C 1.311 177.591 176.117 0.271 0.000 1.279 385 I CA -0.119 61.219 61.300 0.063 0.000 1.220 385 I CB -0.111 37.786 38.000 -0.171 0.000 1.027 385 I HN -0.299 nan 8.210 nan 0.000 0.428 386 F N 3.231 123.227 119.950 0.076 0.000 2.154 386 F HA -0.246 4.279 4.527 -0.004 0.000 0.301 386 F C 2.785 178.469 175.800 -0.193 0.000 1.087 386 F CA 1.674 59.658 58.000 -0.028 0.000 1.274 386 F CB -1.282 37.542 39.000 -0.293 0.000 1.009 386 F HN 0.432 nan 8.300 nan 0.000 0.485 387 Q N -0.721 118.970 119.800 -0.182 0.000 2.364 387 Q HA -0.188 4.149 4.340 -0.004 0.000 0.209 387 Q C 1.359 177.099 176.000 -0.433 0.000 0.977 387 Q CA 1.644 57.215 55.803 -0.386 0.000 0.885 387 Q CB -0.927 27.460 28.738 -0.584 0.000 0.941 387 Q HN 0.422 nan 8.270 nan 0.000 0.464 388 F N 0.804 120.732 119.950 -0.037 0.000 2.727 388 F HA 0.418 4.943 4.527 -0.004 0.000 0.302 388 F C 1.125 176.938 175.800 0.021 0.000 1.097 388 F CA -0.557 57.314 58.000 -0.216 0.000 1.330 388 F CB 0.376 38.892 39.000 -0.807 0.000 1.084 388 F HN 0.061 nan 8.300 nan 0.000 0.578 389 A N 0.754 123.675 122.820 0.168 0.000 2.386 389 A HA 0.203 4.520 4.320 -0.004 0.000 0.248 389 A C 1.413 178.996 177.584 -0.002 0.000 1.082 389 A CA -0.308 51.667 52.037 -0.103 0.000 0.789 389 A CB 0.581 19.456 19.000 -0.209 0.000 1.025 389 A HN 0.093 nan 8.150 nan 0.000 0.490 390 K N -0.166 120.209 120.400 -0.041 0.000 2.314 390 K HA 0.062 4.379 4.320 -0.004 0.000 0.198 390 K C -0.046 176.566 176.600 0.020 0.000 1.045 390 K CA 0.855 57.161 56.287 0.032 0.000 0.988 390 K CB 0.140 32.672 32.500 0.054 0.000 0.783 390 K HN 0.587 nan 8.250 nan 0.000 0.484 391 K N 0.352 120.737 120.400 -0.025 0.000 2.761 391 K HA 0.141 4.459 4.320 -0.004 0.000 0.257 391 K C -1.875 174.691 176.600 -0.055 0.000 1.053 391 K CA -0.308 55.964 56.287 -0.025 0.000 1.035 391 K CB -0.016 32.452 32.500 -0.053 0.000 1.267 391 K HN -0.186 nan 8.250 nan 0.000 0.505 392 F N 4.035 123.865 119.950 -0.200 0.000 2.404 392 F HA 0.689 5.214 4.527 -0.005 0.000 0.345 392 F C -0.915 174.659 175.800 -0.377 0.000 1.110 392 F CA -0.575 57.230 58.000 -0.324 0.000 1.130 392 F CB 1.068 39.829 39.000 -0.399 0.000 1.129 392 F HN 0.206 nan 8.300 nan 0.000 0.500 393 V N 6.403 125.620 119.914 -1.161 0.000 2.962 393 V HA 0.727 4.845 4.120 -0.004 0.000 0.313 393 V C -1.545 173.987 176.094 -0.936 0.000 1.099 393 V CA -0.674 61.122 62.300 -0.840 0.000 0.971 393 V CB 2.470 33.956 31.823 -0.560 0.000 1.028 393 V HN 0.579 nan 8.190 nan 0.000 0.430 394 V N 5.074 124.748 119.914 -0.401 0.000 2.540 394 V HA 0.466 4.583 4.120 -0.004 0.000 0.302 394 V C -1.403 174.704 176.094 0.022 0.000 1.035 394 V CA -0.722 61.454 62.300 -0.206 0.000 0.873 394 V CB 1.627 33.360 31.823 -0.151 0.000 0.992 394 V HN 0.785 nan 8.190 nan 0.000 0.428 395 Y N 3.351 123.538 120.300 -0.188 0.000 2.338 395 Y HA 0.470 5.018 4.550 -0.004 0.000 0.328 395 Y C 0.073 175.771 175.900 -0.336 0.000 0.965 395 Y CA -0.788 57.067 58.100 -0.409 0.000 1.208 395 Y CB 1.398 39.622 38.460 -0.394 0.000 1.132 395 Y HN 0.775 nan 8.280 nan 0.000 0.469 396 E N 6.046 125.875 120.200 -0.617 0.000 2.167 396 E HA 0.539 4.886 4.350 -0.004 0.000 0.284 396 E C -1.097 175.153 176.600 -0.582 0.000 1.016 396 E CA -0.572 55.542 56.400 -0.477 0.000 0.817 396 E CB 0.829 30.355 29.700 -0.291 0.000 1.080 396 E HN 0.560 nan 8.360 nan 0.000 0.397 397 V N 1.677 121.348 119.914 -0.404 0.000 3.158 397 V HA 0.543 4.660 4.120 -0.004 0.000 0.315 397 V C -0.319 175.684 176.094 -0.153 0.000 1.148 397 V CA -1.160 60.965 62.300 -0.293 0.000 1.042 397 V CB 1.368 33.057 31.823 -0.223 0.000 1.101 397 V HN 0.589 nan 8.190 nan 0.000 0.448 398 L N 1.699 122.871 121.223 -0.084 0.000 2.305 398 L HA 0.494 4.831 4.340 -0.004 0.000 0.281 398 L C 1.856 178.731 176.870 0.009 0.000 1.085 398 L CA -0.332 54.489 54.840 -0.032 0.000 0.813 398 L CB 1.043 43.096 42.059 -0.010 0.000 1.157 398 L HN 0.884 nan 8.230 nan 0.000 0.436 399 R N 2.568 123.087 120.500 0.032 0.000 2.096 399 R HA -0.183 4.154 4.340 -0.004 0.000 0.240 399 R C 1.839 178.181 176.300 0.071 0.000 1.139 399 R CA 2.064 58.222 56.100 0.098 0.000 0.952 399 R CB 0.007 30.371 30.300 0.107 0.000 0.854 399 R HN 0.817 nan 8.270 nan 0.000 0.436 400 E N -0.043 120.176 120.200 0.032 0.000 2.409 400 E HA -0.187 4.161 4.350 -0.004 0.000 0.198 400 E C 0.461 177.059 176.600 -0.003 0.000 1.024 400 E CA 1.175 57.575 56.400 0.001 0.000 0.861 400 E CB -0.034 29.663 29.700 -0.005 0.000 0.788 400 E HN 0.508 nan 8.360 nan 0.000 0.521 401 D N 0.892 121.312 120.400 0.034 0.000 2.355 401 D HA 0.035 4.673 4.640 -0.004 0.000 0.206 401 D C 0.967 177.305 176.300 0.063 0.000 1.010 401 D CA 0.470 54.510 54.000 0.066 0.000 0.875 401 D CB 0.412 41.276 40.800 0.106 0.000 0.966 401 D HN 0.409 nan 8.370 nan 0.000 0.512 402 E N -0.852 119.388 120.200 0.067 0.000 2.702 402 E HA 0.091 4.438 4.350 -0.004 0.000 0.225 402 E C -0.465 176.239 176.600 0.174 0.000 0.942 402 E CA -0.266 56.186 56.400 0.087 0.000 1.210 402 E CB 1.433 31.172 29.700 0.064 0.000 1.143 402 E HN -0.022 nan 8.360 nan 0.000 0.544 403 F N 1.716 121.642 119.950 -0.040 0.000 2.671 403 F HA 0.462 4.987 4.527 -0.003 0.000 0.332 403 F C -1.234 174.538 175.800 -0.047 0.000 1.189 403 F CA -0.944 57.033 58.000 -0.038 0.000 0.988 403 F CB 2.122 41.100 39.000 -0.036 0.000 1.258 403 F HN -0.234 nan 8.300 nan 0.000 0.471 404 S N 8.454 123.857 115.700 -0.495 0.000 2.385 404 S HA 0.393 4.861 4.470 -0.004 0.000 0.191 404 S C -3.054 171.252 174.600 -0.491 0.000 1.196 404 S CA -0.933 56.954 58.200 -0.521 0.000 1.178 404 S CB 0.682 63.724 63.200 -0.263 0.000 1.258 404 S HN 0.462 nan 8.310 nan 0.000 0.430 405 P HA 0.272 nan 4.420 nan 0.000 0.274 405 P C -0.876 176.258 177.300 -0.276 0.000 1.237 405 P CA -0.627 62.232 63.100 -0.402 0.000 0.793 405 P CB 0.947 32.403 31.700 -0.406 0.000 0.977 406 L N 2.227 123.315 121.223 -0.224 0.000 2.388 406 L HA 0.333 4.671 4.340 -0.004 0.000 0.267 406 L C -0.109 176.633 176.870 -0.214 0.000 0.995 406 L CA -0.714 54.000 54.840 -0.209 0.000 0.864 406 L CB 0.982 42.904 42.059 -0.229 0.000 1.216 406 L HN 0.255 nan 8.230 nan 0.000 0.430 407 K N 2.556 122.860 120.400 -0.160 0.000 2.106 407 K HA 0.396 4.713 4.320 -0.004 0.000 0.246 407 K C -0.124 176.416 176.600 -0.100 0.000 0.987 407 K CA -0.842 55.367 56.287 -0.130 0.000 0.904 407 K CB 0.757 33.197 32.500 -0.100 0.000 1.071 407 K HN 0.494 nan 8.250 nan 0.000 0.453 408 N N 0.321 118.976 118.700 -0.074 0.000 2.237 408 N HA -0.097 4.641 4.740 -0.004 0.000 0.222 408 N C 1.163 176.669 175.510 -0.007 0.000 1.311 408 N CA 0.494 53.528 53.050 -0.027 0.000 0.880 408 N CB 0.308 38.787 38.487 -0.012 0.000 1.106 408 N HN 0.621 nan 8.380 nan 0.000 0.435 409 A N 0.876 123.707 122.820 0.019 0.000 1.883 409 A HA -0.223 4.095 4.320 -0.004 0.000 0.217 409 A C 1.949 179.535 177.584 0.004 0.000 1.186 409 A CA 2.634 54.681 52.037 0.016 0.000 0.624 409 A CB -1.402 17.613 19.000 0.026 0.000 0.822 409 A HN 0.838 nan 8.150 nan 0.000 0.444 410 D N -1.445 118.959 120.400 0.007 0.000 2.312 410 D HA 0.056 4.694 4.640 -0.004 0.000 0.211 410 D C 2.011 178.310 176.300 -0.001 0.000 0.964 410 D CA 1.566 55.570 54.000 0.006 0.000 0.877 410 D CB -0.350 40.459 40.800 0.015 0.000 0.924 410 D HN 0.502 nan 8.370 nan 0.000 0.515 411 S N -1.371 114.323 115.700 -0.010 0.000 2.503 411 S HA -0.004 4.463 4.470 -0.004 0.000 0.215 411 S C 1.987 176.562 174.600 -0.041 0.000 1.003 411 S CA 0.606 58.792 58.200 -0.024 0.000 0.910 411 S CB -0.103 63.080 63.200 -0.029 0.000 0.790 411 S HN 0.592 nan 8.310 nan 0.000 0.514 412 Q N 1.547 121.324 119.800 -0.037 0.000 1.927 412 Q HA -0.069 4.269 4.340 -0.004 0.000 0.210 412 Q C -0.009 175.964 176.000 -0.046 0.000 1.001 412 Q CA 1.406 57.181 55.803 -0.046 0.000 0.862 412 Q CB -0.382 28.337 28.738 -0.033 0.000 0.934 412 Q HN 0.650 nan 8.270 nan 0.000 0.420 413 N N -0.776 117.904 118.700 -0.033 0.000 2.756 413 N HA -0.239 4.499 4.740 -0.004 0.000 0.248 413 N C 0.307 175.793 175.510 -0.039 0.000 1.062 413 N CA -0.196 52.835 53.050 -0.032 0.000 0.696 413 N CB -1.187 37.282 38.487 -0.031 0.000 0.946 413 N HN 0.647 nan 8.380 nan 0.000 0.548 414 G N -0.751 108.025 108.800 -0.041 0.000 2.284 414 G HA2 -0.378 3.579 3.960 -0.004 0.000 0.247 414 G HA3 -0.378 3.579 3.960 -0.004 0.000 0.247 414 G C 0.079 174.942 174.900 -0.061 0.000 1.012 414 G CA 1.140 46.211 45.100 -0.048 0.000 0.618 414 G HN 0.672 nan 8.290 nan 0.000 0.521 415 K N 0.208 120.568 120.400 -0.066 0.000 2.399 415 K HA 0.599 4.917 4.320 -0.004 0.000 0.260 415 K C -0.283 176.262 176.600 -0.093 0.000 1.049 415 K CA 0.177 56.414 56.287 -0.083 0.000 0.890 415 K CB 0.557 33.006 32.500 -0.085 0.000 1.430 415 K HN 0.178 nan 8.250 nan 0.000 0.459 416 D N 0.252 120.580 120.400 -0.120 0.000 2.751 416 D HA -0.204 4.433 4.640 -0.004 0.000 0.233 416 D C -0.540 175.692 176.300 -0.115 0.000 1.149 416 D CA 1.341 55.255 54.000 -0.143 0.000 0.682 416 D CB -1.384 39.329 40.800 -0.145 0.000 1.068 416 D HN 0.754 nan 8.370 nan 0.000 0.429 417 N N -2.496 116.149 118.700 -0.091 0.000 2.545 417 N HA 0.485 5.222 4.740 -0.004 0.000 0.289 417 N C -2.525 172.958 175.510 -0.046 0.000 1.279 417 N CA -1.885 51.130 53.050 -0.057 0.000 0.824 417 N CB 2.272 40.736 38.487 -0.038 0.000 1.395 417 N HN -0.355 nan 8.380 nan 0.000 0.526 418 P HA -0.190 nan 4.420 nan 0.000 0.216 418 P C 1.472 178.766 177.300 -0.009 0.000 1.150 418 P CA 1.805 64.916 63.100 0.018 0.000 0.843 418 P CB -0.014 31.727 31.700 0.067 0.000 0.787 419 T N -2.152 112.391 114.554 -0.017 0.000 2.942 419 T HA -0.092 4.256 4.350 -0.004 0.000 0.265 419 T C 1.774 176.457 174.700 -0.027 0.000 1.062 419 T CA 2.052 64.139 62.100 -0.022 0.000 1.139 419 T CB -1.126 67.724 68.868 -0.029 0.000 0.883 419 T HN 0.186 nan 8.240 nan 0.000 0.468 420 T N -0.597 113.927 114.554 -0.050 0.000 2.985 420 T HA 0.312 4.659 4.350 -0.004 0.000 0.266 420 T C 2.243 176.912 174.700 -0.052 0.000 1.076 420 T CA 0.960 63.027 62.100 -0.055 0.000 1.135 420 T CB -0.648 68.167 68.868 -0.089 0.000 0.890 420 T HN 0.382 nan 8.240 nan 0.000 0.480 421 A N 1.995 124.770 122.820 -0.075 0.000 1.898 421 A HA 0.024 4.341 4.320 -0.004 0.000 0.216 421 A C 2.540 180.069 177.584 -0.092 0.000 1.181 421 A CA 1.423 53.400 52.037 -0.101 0.000 0.620 421 A CB -0.767 18.171 19.000 -0.104 0.000 0.819 421 A HN 0.477 nan 8.150 nan 0.000 0.442 422 R N -1.175 119.289 120.500 -0.060 0.000 2.083 422 R HA -0.212 4.125 4.340 -0.004 0.000 0.237 422 R C 2.288 178.536 176.300 -0.087 0.000 1.137 422 R CA 1.817 57.877 56.100 -0.067 0.000 0.951 422 R CB -0.560 29.721 30.300 -0.032 0.000 0.851 422 R HN 0.789 nan 8.270 nan 0.000 0.434 423 H N 0.032 119.024 119.070 -0.130 0.000 2.421 423 H HA -0.059 4.495 4.556 -0.003 0.000 0.298 423 H C 1.572 176.800 175.328 -0.168 0.000 1.087 423 H CA 1.630 57.594 56.048 -0.139 0.000 1.330 423 H CB 0.117 29.809 29.762 -0.116 0.000 1.388 423 H HN 0.366 nan 8.280 nan 0.000 0.526 424 A N 1.099 123.844 122.820 -0.124 0.000 1.898 424 A HA -0.106 4.211 4.320 -0.004 0.000 0.216 424 A C 2.556 179.944 177.584 -0.326 0.000 1.181 424 A CA 1.254 53.177 52.037 -0.191 0.000 0.620 424 A CB -0.769 18.151 19.000 -0.134 0.000 0.819 424 A HN 0.425 nan 8.150 nan 0.000 0.442 425 L N -0.718 120.293 121.223 -0.353 0.000 2.072 425 L HA -0.056 4.281 4.340 -0.004 0.000 0.205 425 L C 2.501 178.941 176.870 -0.715 0.000 1.079 425 L CA 1.840 56.351 54.840 -0.550 0.000 0.752 425 L CB -0.339 41.440 42.059 -0.467 0.000 0.906 425 L HN 0.408 nan 8.230 nan 0.000 0.436 426 M N -1.722 117.585 119.600 -0.488 0.000 2.229 426 M HA -0.159 4.318 4.480 -0.004 0.000 0.264 426 M C 2.485 178.561 176.300 -0.375 0.000 1.063 426 M CA 1.636 56.700 55.300 -0.393 0.000 1.114 426 M CB -0.438 31.994 32.600 -0.280 0.000 1.387 426 M HN 0.413 nan 8.290 nan 0.000 0.420 427 S N 0.930 116.349 115.700 -0.469 0.000 2.368 427 S HA -0.126 4.342 4.470 -0.004 0.000 0.224 427 S C 1.796 176.238 174.600 -0.263 0.000 1.029 427 S CA 0.955 58.935 58.200 -0.367 0.000 0.988 427 S CB -0.189 62.726 63.200 -0.475 0.000 0.838 427 S HN 0.369 nan 8.310 nan 0.000 0.462 428 L N 1.808 122.792 121.223 -0.397 0.000 1.994 428 L HA -0.072 4.265 4.340 -0.004 0.000 0.208 428 L C 2.146 178.607 176.870 -0.682 0.000 1.071 428 L CA 2.257 56.797 54.840 -0.501 0.000 0.745 428 L CB -1.149 40.554 42.059 -0.593 0.000 0.892 428 L HN 0.503 nan 8.230 nan 0.000 0.431 429 H N -2.161 116.453 119.070 -0.760 0.000 2.421 429 H HA -0.194 4.360 4.556 -0.004 0.000 0.298 429 H C 2.068 177.291 175.328 -0.175 0.000 1.087 429 H CA 1.070 56.751 56.048 -0.611 0.000 1.330 429 H CB -0.126 29.401 29.762 -0.392 0.000 1.388 429 H HN 0.585 nan 8.280 nan 0.000 0.526 430 H N 0.568 119.572 119.070 -0.111 0.000 2.353 430 H HA -0.143 4.411 4.556 -0.003 0.000 0.300 430 H C 2.024 177.377 175.328 0.043 0.000 1.090 430 H CA 1.625 57.637 56.048 -0.060 0.000 1.327 430 H CB -0.111 29.502 29.762 -0.249 0.000 1.383 430 H HN 0.356 nan 8.280 nan 0.000 0.508 431 C N 0.440 119.625 119.300 -0.191 0.000 2.440 431 C HA -0.145 4.313 4.460 -0.004 0.000 0.278 431 C C 2.619 177.663 174.990 0.091 0.000 1.295 431 C CA 0.334 59.268 59.018 -0.141 0.000 1.738 431 C CB -1.494 26.215 27.740 -0.051 0.000 1.987 431 C HN 0.713 nan 8.230 nan 0.000 0.492 432 W N 0.771 122.052 121.300 -0.031 0.000 2.338 432 W HA -0.087 4.571 4.660 -0.003 0.000 0.304 432 W C 2.387 178.876 176.519 -0.051 0.000 1.212 432 W CA 0.719 58.044 57.345 -0.033 0.000 1.264 432 W CB -1.691 27.747 29.460 -0.036 0.000 1.142 432 W HN 0.138 nan 8.180 nan 0.000 0.512 433 V N 0.640 120.676 119.914 0.204 0.000 2.295 433 V HA -0.306 3.811 4.120 -0.004 0.000 0.246 433 V C 2.373 178.482 176.094 0.024 0.000 1.049 433 V CA 1.699 64.052 62.300 0.088 0.000 1.024 433 V CB -1.060 30.845 31.823 0.136 0.000 0.648 433 V HN 0.089 nan 8.190 nan 0.000 0.447 434 L N 0.076 121.307 121.223 0.013 0.000 2.056 434 L HA -0.149 4.188 4.340 -0.004 0.000 0.207 434 L C 2.394 179.244 176.870 -0.033 0.000 1.078 434 L CA 1.397 56.213 54.840 -0.041 0.000 0.749 434 L CB -0.786 41.231 42.059 -0.070 0.000 0.901 434 L HN 0.394 nan 8.230 nan 0.000 0.433 435 N N 0.569 119.276 118.700 0.013 0.000 2.289 435 N HA -0.107 4.631 4.740 -0.004 0.000 0.184 435 N C 1.415 176.926 175.510 0.000 0.000 1.016 435 N CA 1.319 54.382 53.050 0.021 0.000 0.872 435 N CB -0.093 38.429 38.487 0.059 0.000 0.973 435 N HN 0.264 nan 8.380 nan 0.000 0.433 436 A N -0.228 122.589 122.820 -0.003 0.000 2.411 436 A HA 0.489 4.806 4.320 -0.004 0.000 0.251 436 A C 1.327 178.892 177.584 -0.032 0.000 1.317 436 A CA 0.373 52.402 52.037 -0.013 0.000 0.904 436 A CB -0.480 18.518 19.000 -0.004 0.000 0.993 436 A HN 0.264 nan 8.150 nan 0.000 0.504 437 G N -1.530 107.228 108.800 -0.070 0.000 2.143 437 G HA2 -0.079 3.878 3.960 -0.004 0.000 0.249 437 G HA3 -0.079 3.878 3.960 -0.004 0.000 0.249 437 G C 0.710 175.441 174.900 -0.281 0.000 0.981 437 G CA 0.338 45.362 45.100 -0.126 0.000 0.665 437 G HN 1.372 nan 8.290 nan 0.000 0.528 438 G N -1.186 107.461 108.800 -0.254 0.000 2.547 438 G HA2 0.623 4.581 3.960 -0.004 0.000 0.291 438 G HA3 0.623 4.581 3.960 -0.004 0.000 0.291 438 G C -0.489 174.072 174.900 -0.564 0.000 1.211 438 G CA -0.383 44.579 45.100 -0.230 0.000 0.950 438 G HN 0.469 nan 8.290 nan 0.000 0.504 439 H N -1.243 117.846 119.070 0.031 0.000 3.012 439 H HA 0.393 4.946 4.556 -0.005 0.000 0.367 439 H C -1.409 173.860 175.328 -0.099 0.000 1.211 439 H CA -0.486 55.587 56.048 0.042 0.000 1.139 439 H CB 1.904 31.689 29.762 0.037 0.000 1.838 439 H HN 0.341 nan 8.280 nan 0.000 0.550 440 F N 1.501 121.640 119.950 0.315 0.000 2.522 440 F HA 0.553 5.078 4.527 -0.003 0.000 0.324 440 F C 0.613 176.524 175.800 0.185 0.000 1.077 440 F CA -0.777 57.376 58.000 0.256 0.000 0.944 440 F CB 1.625 40.771 39.000 0.243 0.000 1.175 440 F HN 0.354 nan 8.300 nan 0.000 0.468 441 I N -1.396 119.371 120.570 0.328 0.000 3.074 441 I HA 0.641 4.808 4.170 -0.004 0.000 0.310 441 I C -1.354 174.965 176.117 0.336 0.000 1.153 441 I CA -1.216 60.232 61.300 0.246 0.000 0.993 441 I CB 2.168 40.239 38.000 0.119 0.000 1.237 441 I HN 0.485 nan 8.210 nan 0.000 0.443 442 D N 1.680 122.225 120.400 0.241 0.000 2.478 442 D HA 0.111 4.748 4.640 -0.004 0.000 0.269 442 D C 0.742 177.140 176.300 0.163 0.000 1.232 442 D CA -0.397 53.713 54.000 0.183 0.000 1.059 442 D CB 0.375 41.236 40.800 0.103 0.000 1.104 442 D HN 0.661 nan 8.370 nan 0.000 0.566 443 E N -0.460 119.744 120.200 0.007 0.000 2.515 443 E HA -0.146 4.202 4.350 -0.004 0.000 0.201 443 E C 0.152 176.758 176.600 0.010 0.000 1.071 443 E CA 0.423 56.761 56.400 -0.102 0.000 0.880 443 E CB -0.539 29.088 29.700 -0.120 0.000 0.828 443 E HN 0.354 nan 8.360 nan 0.000 0.540 444 N N 0.300 119.038 118.700 0.064 0.000 2.236 444 N HA 0.083 4.820 4.740 -0.004 0.000 0.196 444 N C 0.909 176.470 175.510 0.086 0.000 1.114 444 N CA 0.802 53.888 53.050 0.060 0.000 0.859 444 N CB 1.251 39.763 38.487 0.041 0.000 0.982 444 N HN 0.410 nan 8.380 nan 0.000 0.493 445 G N 0.377 109.264 108.800 0.146 0.000 2.141 445 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.242 445 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.242 445 G C -0.162 174.782 174.900 0.073 0.000 0.982 445 G CA 0.063 45.233 45.100 0.116 0.000 0.662 445 G HN 0.268 nan 8.290 nan 0.000 0.527 446 S N 0.099 115.848 115.700 0.082 0.000 2.523 446 S HA 0.480 4.948 4.470 -0.004 0.000 0.275 446 S C 0.694 175.342 174.600 0.079 0.000 1.281 446 S CA -0.508 57.729 58.200 0.060 0.000 1.050 446 S CB 1.408 64.641 63.200 0.055 0.000 0.937 446 S HN 0.575 nan 8.310 nan 0.000 0.492 447 R N 2.542 123.075 120.500 0.055 0.000 2.537 447 R HA 0.231 4.568 4.340 -0.004 0.000 0.280 447 R C -0.715 175.654 176.300 0.115 0.000 1.058 447 R CA -0.067 56.080 56.100 0.079 0.000 1.057 447 R CB 0.143 30.449 30.300 0.010 0.000 0.973 447 R HN 0.564 nan 8.270 nan 0.000 0.438 448 L N 6.566 127.897 121.223 0.180 0.000 2.357 448 L HA 0.465 4.803 4.340 -0.004 0.000 0.273 448 L C -1.541 175.435 176.870 0.176 0.000 1.080 448 L CA -2.078 52.863 54.840 0.168 0.000 0.803 448 L CB 1.271 43.445 42.059 0.192 0.000 1.174 448 L HN 0.639 nan 8.230 nan 0.000 0.443 449 P HA 0.113 nan 4.420 nan 0.000 0.274 449 P C 0.068 177.463 177.300 0.158 0.000 1.246 449 P CA -0.444 62.731 63.100 0.124 0.000 0.795 449 P CB 1.084 32.832 31.700 0.081 0.000 1.006 450 A N 1.735 124.650 122.820 0.158 0.000 1.933 450 A HA -0.050 4.268 4.320 -0.004 0.000 0.218 450 A C 1.382 179.078 177.584 0.187 0.000 1.175 450 A CA 1.155 53.309 52.037 0.195 0.000 0.628 450 A CB -0.799 18.271 19.000 0.117 0.000 0.814 450 A HN 0.560 nan 8.150 nan 0.000 0.444 451 I N 1.681 122.312 120.570 0.102 0.000 2.668 451 I HA 0.213 4.381 4.170 -0.004 0.000 0.276 451 I C -2.439 173.698 176.117 0.033 0.000 1.139 451 I CA -1.857 59.479 61.300 0.060 0.000 1.133 451 I CB 1.239 39.269 38.000 0.049 0.000 1.327 451 I HN 0.113 nan 8.210 nan 0.000 0.520 452 P HA 0.116 nan 4.420 nan 0.000 0.266 452 P C -0.143 177.157 177.300 0.000 0.000 1.195 452 P CA -0.127 62.976 63.100 0.004 0.000 0.768 452 P CB 1.244 32.931 31.700 -0.022 0.000 0.838 478 P HA 0.353 nan 4.420 nan 0.000 0.267 478 P C -0.210 176.973 177.300 -0.195 0.000 1.200 478 P CA 0.071 63.106 63.100 -0.109 0.000 0.772 478 P CB 0.397 32.086 31.700 -0.019 0.000 0.855 479 I N 2.352 122.702 120.570 -0.367 0.000 2.577 479 I HA -0.053 4.115 4.170 -0.004 0.000 0.299 479 I C 0.654 176.532 176.117 -0.400 0.000 1.157 479 I CA 0.075 61.087 61.300 -0.481 0.000 1.418 479 I CB -0.594 36.838 38.000 -0.946 0.000 1.467 479 I HN 0.305 nan 8.210 nan 0.000 0.624 480 Q N 5.119 124.800 119.800 -0.199 0.000 2.255 480 Q HA 0.144 4.481 4.340 -0.004 0.000 0.280 480 Q C -0.455 175.506 176.000 -0.064 0.000 1.068 480 Q CA 0.217 55.950 55.803 -0.117 0.000 0.911 480 Q CB 1.126 29.839 28.738 -0.042 0.000 1.157 480 Q HN 0.668 nan 8.270 nan 0.000 0.380 481 C N 3.510 122.777 119.300 -0.056 0.000 2.811 481 C HA 0.420 4.878 4.460 -0.004 0.000 0.352 481 C C -1.307 173.722 174.990 0.064 0.000 1.098 481 C CA -0.368 58.679 59.018 0.049 0.000 1.295 481 C CB 1.567 29.367 27.740 0.101 0.000 1.758 481 C HN 0.983 nan 8.230 nan 0.000 0.488 482 E N 5.087 125.356 120.200 0.115 0.000 2.260 482 E HA 0.557 4.905 4.350 -0.004 0.000 0.266 482 E C -1.462 175.216 176.600 0.131 0.000 0.887 482 E CA -0.372 56.150 56.400 0.204 0.000 0.777 482 E CB 1.368 31.136 29.700 0.114 0.000 1.205 482 E HN 0.757 nan 8.360 nan 0.000 0.414 483 I N 3.070 123.666 120.570 0.043 0.000 2.382 483 I HA 0.150 4.317 4.170 -0.004 0.000 0.286 483 I C 0.418 176.458 176.117 -0.128 0.000 1.002 483 I CA -0.591 60.593 61.300 -0.193 0.000 1.135 483 I CB 1.786 39.574 38.000 -0.353 0.000 1.288 483 I HN 0.367 nan 8.210 nan 0.000 0.448 484 S N 7.324 123.005 115.700 -0.032 0.000 2.558 484 S HA 0.126 4.594 4.470 -0.004 0.000 0.288 484 S C -1.487 173.122 174.600 0.015 0.000 1.318 484 S CA -0.710 57.502 58.200 0.019 0.000 1.056 484 S CB 0.871 64.090 63.200 0.031 0.000 0.853 484 S HN 0.382 nan 8.310 nan 0.000 0.505 485 P HA -0.067 nan 4.420 nan 0.000 0.218 485 P C 1.297 178.643 177.300 0.076 0.000 1.148 485 P CA 1.046 64.192 63.100 0.076 0.000 0.822 485 P CB -0.008 31.740 31.700 0.079 0.000 0.784 486 L N -1.573 119.685 121.223 0.059 0.000 2.187 486 L HA -0.170 4.168 4.340 -0.004 0.000 0.213 486 L C 2.096 178.981 176.870 0.025 0.000 1.100 486 L CA 1.142 56.015 54.840 0.055 0.000 0.765 486 L CB -0.723 41.371 42.059 0.059 0.000 0.904 486 L HN 0.013 nan 8.230 nan 0.000 0.437 487 I N -1.863 118.694 120.570 -0.021 0.000 2.429 487 I HA -0.007 4.160 4.170 -0.004 0.000 0.247 487 I C 1.107 177.168 176.117 -0.092 0.000 1.099 487 I CA 0.774 62.015 61.300 -0.097 0.000 1.422 487 I CB -0.238 37.610 38.000 -0.253 0.000 1.112 487 I HN 0.049 nan 8.210 nan 0.000 0.430 488 S N -1.402 114.252 115.700 -0.077 0.000 2.619 488 S HA 0.322 4.789 4.470 -0.004 0.000 0.280 488 S C 0.145 174.719 174.600 -0.044 0.000 1.150 488 S CA -0.581 57.551 58.200 -0.113 0.000 0.978 488 S CB 1.306 64.359 63.200 -0.245 0.000 1.041 488 S HN 0.214 nan 8.310 nan 0.000 0.485 489 Y N 4.510 124.717 120.300 -0.155 0.000 2.201 489 Y HA 0.436 4.984 4.550 -0.004 0.000 0.292 489 Y C 1.409 177.252 175.900 -0.095 0.000 1.119 489 Y CA 1.706 59.768 58.100 -0.062 0.000 1.127 489 Y CB 0.144 38.581 38.460 -0.038 0.000 1.019 489 Y HN 0.726 nan 8.280 nan 0.000 0.514 490 A N -1.390 121.263 122.820 -0.279 0.000 2.585 490 A HA 0.558 4.876 4.320 -0.004 0.000 0.281 490 A C 1.011 177.866 177.584 -1.216 0.000 0.945 490 A CA 0.285 52.046 52.037 -0.460 0.000 1.031 490 A CB -0.517 18.483 19.000 -0.000 0.000 1.221 490 A HN 0.872 nan 8.150 nan 0.000 0.496 491 G N 0.211 107.778 108.800 -2.055 0.000 2.179 491 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.220 491 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.220 491 G C 0.081 174.549 174.900 -0.721 0.000 0.990 491 G CA 0.233 44.197 45.100 -1.894 0.000 0.646 491 G HN 0.948 nan 8.290 nan 0.000 0.517 492 E N 0.889 120.808 120.200 -0.469 0.000 2.280 492 E HA 0.521 4.868 4.350 -0.004 0.000 0.261 492 E C 1.107 177.617 176.600 -0.149 0.000 1.088 492 E CA 0.057 56.325 56.400 -0.220 0.000 0.915 492 E CB 0.551 30.181 29.700 -0.117 0.000 1.141 492 E HN 1.665 nan 8.360 nan 0.000 0.433 493 G N 0.939 109.699 108.800 -0.067 0.000 2.249 493 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.273 493 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.273 493 G C 0.384 175.313 174.900 0.048 0.000 1.036 493 G CA 0.672 45.767 45.100 -0.008 0.000 0.824 493 G HN 0.436 nan 8.290 nan 0.000 0.504 494 L N -1.063 120.173 121.223 0.022 0.000 2.693 494 L HA 0.219 4.556 4.340 -0.004 0.000 0.235 494 L C 2.239 179.186 176.870 0.129 0.000 1.127 494 L CA 0.396 55.283 54.840 0.079 0.000 0.914 494 L CB 0.143 42.189 42.059 -0.021 0.000 1.193 494 L HN 0.184 nan 8.230 nan 0.000 0.502 495 E N 0.231 120.476 120.200 0.076 0.000 2.097 495 E HA -0.199 4.148 4.350 -0.004 0.000 0.196 495 E C 2.174 178.807 176.600 0.055 0.000 1.000 495 E CA 1.620 58.049 56.400 0.049 0.000 0.804 495 E CB -0.288 29.423 29.700 0.019 0.000 0.740 495 E HN 0.189 nan 8.360 nan 0.000 0.454 496 S N -0.527 115.201 115.700 0.046 0.000 2.453 496 S HA -0.050 4.417 4.470 -0.004 0.000 0.231 496 S C 1.279 175.822 174.600 -0.095 0.000 1.005 496 S CA 0.676 58.834 58.200 -0.070 0.000 0.949 496 S CB -0.178 62.904 63.200 -0.196 0.000 0.774 496 S HN 0.307 nan 8.310 nan 0.000 0.510 497 Y N 0.203 120.509 120.300 0.010 0.000 2.476 497 Y HA 0.135 4.682 4.550 -0.004 0.000 0.283 497 Y C 2.134 178.108 175.900 0.123 0.000 1.109 497 Y CA 0.405 58.526 58.100 0.033 0.000 1.246 497 Y CB 0.215 38.663 38.460 -0.021 0.000 1.068 497 Y HN 0.258 nan 8.280 nan 0.000 0.552 498 V N -4.269 115.795 119.914 0.249 0.000 3.480 498 V HA 0.566 4.684 4.120 -0.004 0.000 0.263 498 V C 0.996 177.195 176.094 0.176 0.000 1.442 498 V CA -0.232 62.244 62.300 0.295 0.000 1.053 498 V CB -0.761 31.114 31.823 0.088 0.000 0.846 498 V HN 0.019 nan 8.190 nan 0.000 0.440 499 A N 1.840 124.713 122.820 0.088 0.000 2.591 499 A HA 0.173 4.491 4.320 -0.004 0.000 0.244 499 A C 0.813 178.417 177.584 0.033 0.000 1.031 499 A CA 1.242 53.301 52.037 0.037 0.000 0.767 499 A CB -0.899 18.115 19.000 0.023 0.000 0.942 499 A HN 0.801 nan 8.150 nan 0.000 0.514 500 D N 0.445 120.863 120.400 0.031 0.000 2.751 500 D HA -0.143 4.494 4.640 -0.004 0.000 0.233 500 D C -0.091 176.223 176.300 0.022 0.000 1.149 500 D CA 1.948 55.982 54.000 0.057 0.000 0.682 500 D CB -0.934 39.884 40.800 0.030 0.000 1.068 500 D HN 0.780 nan 8.370 nan 0.000 0.429 501 K N 0.114 120.515 120.400 0.001 0.000 2.435 501 K HA 0.503 4.820 4.320 -0.004 0.000 0.251 501 K C -0.127 176.286 176.600 -0.311 0.000 0.954 501 K CA -0.679 55.483 56.287 -0.209 0.000 0.820 501 K CB 2.287 34.591 32.500 -0.326 0.000 1.292 501 K HN -0.074 nan 8.250 nan 0.000 0.436 502 E N 1.650 121.530 120.200 -0.534 0.000 2.183 502 E HA 0.445 4.793 4.350 -0.004 0.000 0.271 502 E C -1.117 174.995 176.600 -0.814 0.000 0.919 502 E CA -0.647 55.496 56.400 -0.428 0.000 0.781 502 E CB 1.236 30.793 29.700 -0.237 0.000 1.140 502 E HN 0.224 nan 8.360 nan 0.000 0.402 503 F N -0.123 119.637 119.950 -0.317 0.000 2.593 503 F HA 0.343 4.867 4.527 -0.005 0.000 0.320 503 F C -0.111 175.611 175.800 -0.131 0.000 1.060 503 F CA -0.861 56.968 58.000 -0.284 0.000 0.940 503 F CB 1.444 40.254 39.000 -0.317 0.000 1.268 503 F HN 0.409 nan 8.300 nan 0.000 0.475 504 H N 0.775 120.009 119.070 0.273 0.000 2.661 504 H HA 0.611 5.165 4.556 -0.004 0.000 0.290 504 H C -0.062 175.435 175.328 0.283 0.000 1.082 504 H CA -0.858 55.337 56.048 0.245 0.000 1.234 504 H CB 0.905 30.759 29.762 0.153 0.000 1.387 504 H HN 0.811 nan 8.280 nan 0.000 0.476 505 A N 5.122 128.225 122.820 0.472 0.000 2.448 505 A HA 0.160 4.478 4.320 -0.004 0.000 0.239 505 A C -1.878 175.828 177.584 0.204 0.000 1.080 505 A CA -1.165 51.073 52.037 0.335 0.000 0.779 505 A CB -0.162 18.969 19.000 0.219 0.000 1.026 505 A HN 0.527 nan 8.150 nan 0.000 0.499 506 P HA 0.249 nan 4.420 nan 0.000 0.271 506 P C -0.985 176.423 177.300 0.180 0.000 1.226 506 P CA -0.081 63.098 63.100 0.130 0.000 0.765 506 P CB 0.714 32.462 31.700 0.080 0.000 0.835 507 L N 5.244 126.591 121.223 0.207 0.000 2.295 507 L HA 0.516 4.853 4.340 -0.004 0.000 0.285 507 L C -0.590 176.349 176.870 0.115 0.000 1.035 507 L CA -0.522 54.427 54.840 0.181 0.000 0.806 507 L CB 0.686 42.870 42.059 0.208 0.000 1.214 507 L HN 0.285 nan 8.230 nan 0.000 0.426 508 I N 6.171 126.805 120.570 0.106 0.000 2.533 508 I HA 0.433 4.600 4.170 -0.004 0.000 0.290 508 I C -0.914 175.231 176.117 0.047 0.000 1.056 508 I CA -0.508 60.856 61.300 0.107 0.000 1.057 508 I CB 2.063 40.175 38.000 0.186 0.000 1.240 508 I HN 0.487 nan 8.210 nan 0.000 0.423 509 I N 5.360 125.921 120.570 -0.015 0.000 2.476 509 I HA 0.299 4.466 4.170 -0.004 0.000 0.281 509 I C -1.176 174.891 176.117 -0.084 0.000 1.040 509 I CA -0.444 60.785 61.300 -0.120 0.000 1.094 509 I CB 1.358 39.199 38.000 -0.265 0.000 1.219 509 I HN 0.591 nan 8.210 nan 0.000 0.450 510 D N 4.251 124.653 120.400 0.003 0.000 2.846 510 D HA 0.169 4.806 4.640 -0.004 0.000 0.273 510 D C 0.652 176.994 176.300 0.069 0.000 1.145 510 D CA -0.622 53.407 54.000 0.049 0.000 1.091 510 D CB 0.313 41.193 40.800 0.133 0.000 1.364 510 D HN 0.418 nan 8.370 nan 0.000 0.613 511 E N -0.336 119.922 120.200 0.097 0.000 2.533 511 E HA -0.103 4.244 4.350 -0.004 0.000 0.201 511 E C -0.287 176.398 176.600 0.141 0.000 1.097 511 E CA 0.426 56.891 56.400 0.109 0.000 0.887 511 E CB -0.617 29.140 29.700 0.095 0.000 0.855 511 E HN 0.307 nan 8.360 nan 0.000 0.540 512 N N 0.577 119.394 118.700 0.194 0.000 2.241 512 N HA 0.187 4.924 4.740 -0.004 0.000 0.238 512 N C 0.526 176.144 175.510 0.180 0.000 1.244 512 N CA 0.665 53.856 53.050 0.236 0.000 0.880 512 N CB 1.465 40.139 38.487 0.311 0.000 1.179 512 N HN 0.334 nan 8.380 nan 0.000 0.513 513 G N 0.168 109.028 108.800 0.100 0.000 2.568 513 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.222 513 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.222 513 G C -0.826 173.891 174.900 -0.305 0.000 1.321 513 G CA -0.574 44.536 45.100 0.015 0.000 0.893 513 G HN 0.014 nan 8.290 nan 0.000 0.569 514 V N 2.637 122.404 119.914 -0.244 0.000 2.465 514 V HA 0.578 4.695 4.120 -0.004 0.000 0.279 514 V C -0.139 175.712 176.094 -0.405 0.000 1.045 514 V CA -0.374 61.783 62.300 -0.237 0.000 0.938 514 V CB 1.288 33.160 31.823 0.082 0.000 0.986 514 V HN 0.736 nan 8.190 nan 0.000 0.467 515 H N 3.616 122.755 119.070 0.115 0.000 2.658 515 H HA 0.428 4.981 4.556 -0.005 0.000 0.337 515 H C -0.707 174.696 175.328 0.126 0.000 1.009 515 H CA -0.648 55.467 56.048 0.111 0.000 1.231 515 H CB 1.707 31.521 29.762 0.086 0.000 1.508 515 H HN 0.674 nan 8.280 nan 0.000 0.517 516 E N 4.719 125.066 120.200 0.244 0.000 2.167 516 E HA 0.227 4.575 4.350 -0.004 0.000 0.247 516 E C 0.487 177.201 176.600 0.189 0.000 0.961 516 E CA -0.338 56.199 56.400 0.228 0.000 0.797 516 E CB 1.160 31.012 29.700 0.254 0.000 1.182 516 E HN 0.396 nan 8.360 nan 0.000 0.437 517 L N 0.000 121.321 121.223 0.163 0.000 2.949 517 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 517 L CA 0.000 54.910 54.840 0.116 0.000 0.813 517 L CB 0.000 42.115 42.059 0.094 0.000 0.961 517 L HN 0.000 nan 8.230 nan 0.000 0.502