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 3ef7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTEEGKLVI WINGDKGYNG LAEVGKKFEK DTGIKVTVEH PDKLEEKFPQ DATA SEQUENCE VAATGDGPDI IFWAHDRFGG YAQSGLLAEI TPDKAFQDKL YPFTWDAVRY DATA SEQUENCE NGKLIAYPIA VEALSLIYNK DLLPNPPKTW EEIPALDKEL KAKGKSALMF DATA SEQUENCE NLQEPYFTWP LIAADGGYAF KYENGKYDIK DVGVDNAGAK AGLTFLVDLI DATA SEQUENCE KNKHMNADTD YSIAEAAFNK GETAMTINGP WAWSNIDTSK VNYGVTVLPT DATA SEQUENCE FKGQPSKPFV GVLSAGINAA SPNKELAKEF LENYLLTDEG LEAVNKDKPL DATA SEQUENCE GAVALKSYEE ELAKDPRIAA TMENAQKGEI MPNIPQMSAF WYAVRTAVIN DATA SEQUENCE AASGRQTVDA ALAAAQTNAA AVKVEcLEAE LVVTVSRDLF GTGKLVQPGD DATA SEQUENCE LTLGSEGcQP RVSVDTDVVR FNAQLHEcSS RVQMTKDALV YSTFLLHDXX DATA SEQUENCE XXXXXXXXXX XRVEVPIEcR YPRLEHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.421 55.300 0.201 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 0.408 120.813 120.400 0.008 0.000 2.109 2 K HA 0.572 4.903 4.320 0.018 0.000 0.243 2 K C -0.987 175.579 176.600 -0.056 0.000 1.006 2 K CA 0.077 56.347 56.287 -0.028 0.000 0.917 2 K CB 1.588 34.070 32.500 -0.029 0.000 1.081 2 K HN 0.529 nan 8.250 nan 0.000 0.468 3 T N 1.670 116.179 114.554 -0.076 0.000 2.842 3 T HA 0.354 4.714 4.350 0.018 0.000 0.308 3 T C -1.523 173.134 174.700 -0.072 0.000 1.041 3 T CA -0.535 61.510 62.100 -0.091 0.000 0.964 3 T CB -0.165 68.626 68.868 -0.129 0.000 0.972 3 T HN 0.641 nan 8.240 nan 0.000 0.460 4 E N 3.118 123.282 120.200 -0.060 0.000 2.446 4 E HA 0.401 4.762 4.350 0.018 0.000 0.276 4 E C -0.990 175.586 176.600 -0.039 0.000 0.969 4 E CA -0.985 55.388 56.400 -0.046 0.000 0.800 4 E CB 1.278 30.956 29.700 -0.038 0.000 1.341 4 E HN 0.449 nan 8.360 nan 0.000 0.460 5 E N -0.460 119.724 120.200 -0.027 0.000 2.465 5 E HA 0.230 4.591 4.350 0.018 0.000 0.260 5 E C 0.513 177.106 176.600 -0.012 0.000 0.980 5 E CA 1.734 58.124 56.400 -0.016 0.000 0.927 5 E CB 0.158 29.852 29.700 -0.009 0.000 0.934 5 E HN 0.810 nan 8.360 nan 0.000 0.459 6 G N 3.678 112.475 108.800 -0.004 0.000 2.176 6 G HA2 -0.191 3.780 3.960 0.018 0.000 0.232 6 G HA3 -0.191 3.780 3.960 0.018 0.000 0.232 6 G C -0.114 174.782 174.900 -0.007 0.000 0.986 6 G CA -0.200 44.903 45.100 0.004 0.000 0.643 6 G HN 0.404 nan 8.290 nan 0.000 0.522 7 K N -0.167 120.214 120.400 -0.032 0.000 2.397 7 K HA 0.647 4.978 4.320 0.018 0.000 0.253 7 K C -1.179 175.360 176.600 -0.102 0.000 0.932 7 K CA -0.919 55.330 56.287 -0.063 0.000 0.795 7 K CB 2.187 34.646 32.500 -0.069 0.000 1.159 7 K HN 0.104 nan 8.250 nan 0.000 0.424 8 L N 3.633 124.760 121.223 -0.158 0.000 2.265 8 L HA 0.353 4.704 4.340 0.018 0.000 0.289 8 L C -0.938 175.792 176.870 -0.233 0.000 1.033 8 L CA -0.642 54.050 54.840 -0.247 0.000 0.814 8 L CB 1.496 43.285 42.059 -0.449 0.000 1.203 8 L HN 0.251 nan 8.230 nan 0.000 0.423 9 V N 6.540 126.344 119.914 -0.183 0.000 2.417 9 V HA 0.530 4.661 4.120 0.018 0.000 0.291 9 V C -0.093 175.936 176.094 -0.107 0.000 1.024 9 V CA -0.486 61.740 62.300 -0.123 0.000 0.861 9 V CB 1.766 33.534 31.823 -0.092 0.000 0.985 9 V HN 0.510 nan 8.190 nan 0.000 0.436 10 I N 3.715 124.276 120.570 -0.015 0.000 2.468 10 I HA 0.372 4.553 4.170 0.018 0.000 0.284 10 I C -0.978 175.305 176.117 0.277 0.000 1.038 10 I CA -0.381 60.940 61.300 0.035 0.000 1.083 10 I CB 1.655 39.585 38.000 -0.117 0.000 1.223 10 I HN 0.500 nan 8.210 nan 0.000 0.443 11 W N 7.117 128.466 121.300 0.082 0.000 2.251 11 W HA 0.689 5.361 4.660 0.020 0.000 0.329 11 W C -0.063 176.538 176.519 0.136 0.000 1.234 11 W CA -0.939 56.474 57.345 0.114 0.000 1.228 11 W CB 0.919 30.467 29.460 0.146 0.000 1.135 11 W HN 0.302 nan 8.180 nan 0.000 0.576 12 I N 2.791 123.555 120.570 0.323 0.000 2.752 12 I HA 0.143 4.324 4.170 0.018 0.000 0.290 12 I C -0.507 175.741 176.117 0.219 0.000 1.507 12 I CA -0.654 60.808 61.300 0.270 0.000 1.038 12 I CB 1.099 39.136 38.000 0.062 0.000 1.390 12 I HN 0.278 nan 8.210 nan 0.000 0.435 13 N N 4.004 122.842 118.700 0.230 0.000 2.329 13 N HA 0.173 4.924 4.740 0.018 0.000 0.237 13 N C 1.138 176.668 175.510 0.034 0.000 1.258 13 N CA 1.513 54.645 53.050 0.137 0.000 0.866 13 N CB 1.329 39.838 38.487 0.036 0.000 1.102 13 N HN 0.786 nan 8.380 nan 0.000 0.440 14 G N 0.873 109.658 108.800 -0.025 0.000 2.448 14 G HA2 -0.227 3.744 3.960 0.018 0.000 0.218 14 G HA3 -0.227 3.744 3.960 0.018 0.000 0.218 14 G C 0.859 175.729 174.900 -0.050 0.000 1.135 14 G CA 0.831 45.863 45.100 -0.114 0.000 0.784 14 G HN 0.812 nan 8.290 nan 0.000 0.543 15 D N 0.291 120.569 120.400 -0.203 0.000 2.312 15 D HA -0.005 4.646 4.640 0.018 0.000 0.211 15 D C 1.081 177.246 176.300 -0.225 0.000 0.964 15 D CA 0.509 54.346 54.000 -0.272 0.000 0.877 15 D CB 0.057 40.516 40.800 -0.569 0.000 0.924 15 D HN 0.045 nan 8.370 nan 0.000 0.515 16 K N 0.424 120.706 120.400 -0.197 0.000 2.362 16 K HA 0.514 4.845 4.320 0.018 0.000 0.245 16 K C 0.871 177.414 176.600 -0.096 0.000 1.040 16 K CA -0.544 55.676 56.287 -0.112 0.000 0.961 16 K CB -0.039 32.408 32.500 -0.088 0.000 1.252 16 K HN 0.062 nan 8.250 nan 0.000 0.503 17 G N 1.439 110.180 108.800 -0.099 0.000 2.663 17 G HA2 0.286 4.257 3.960 0.018 0.000 0.320 17 G HA3 0.286 4.257 3.960 0.018 0.000 0.320 17 G C 0.363 175.136 174.900 -0.211 0.000 0.937 17 G CA -0.344 44.623 45.100 -0.221 0.000 1.332 17 G HN 0.557 nan 8.290 nan 0.000 0.461 18 Y N 0.462 120.681 120.300 -0.134 0.000 2.490 18 Y HA 0.116 4.676 4.550 0.017 0.000 0.285 18 Y C 1.999 177.781 175.900 -0.197 0.000 1.117 18 Y CA 0.219 58.224 58.100 -0.158 0.000 1.262 18 Y CB -0.378 37.989 38.460 -0.154 0.000 1.043 18 Y HN 0.455 nan 8.280 nan 0.000 0.553 19 N N 0.970 119.417 118.700 -0.421 0.000 2.084 19 N HA -0.118 4.633 4.740 0.018 0.000 0.190 19 N C 2.202 177.647 175.510 -0.108 0.000 1.030 19 N CA 1.034 53.942 53.050 -0.236 0.000 0.849 19 N CB -0.454 37.864 38.487 -0.283 0.000 1.012 19 N HN 0.535 nan 8.380 nan 0.000 0.423 20 G N 1.750 110.479 108.800 -0.118 0.000 2.459 20 G HA2 -0.238 3.733 3.960 0.018 0.000 0.217 20 G HA3 -0.238 3.733 3.960 0.018 0.000 0.217 20 G C 1.446 176.346 174.900 -0.001 0.000 1.183 20 G CA 0.443 45.516 45.100 -0.044 0.000 0.776 20 G HN 0.162 nan 8.290 nan 0.000 0.552 21 L N 1.371 122.590 121.223 -0.006 0.000 2.187 21 L HA 0.120 4.471 4.340 0.018 0.000 0.213 21 L C 2.908 179.835 176.870 0.095 0.000 1.100 21 L CA 1.861 56.726 54.840 0.042 0.000 0.765 21 L CB -0.477 41.556 42.059 -0.042 0.000 0.904 21 L HN 0.246 nan 8.230 nan 0.000 0.437 22 A N -0.981 121.872 122.820 0.056 0.000 1.930 22 A HA -0.140 4.190 4.320 0.018 0.000 0.215 22 A C 2.141 179.773 177.584 0.081 0.000 1.176 22 A CA 1.326 53.405 52.037 0.069 0.000 0.632 22 A CB -0.436 18.603 19.000 0.065 0.000 0.819 22 A HN 0.555 nan 8.150 nan 0.000 0.445 23 E N -0.192 120.048 120.200 0.067 0.000 2.110 23 E HA -0.112 4.248 4.350 0.018 0.000 0.193 23 E C 1.824 178.485 176.600 0.102 0.000 0.988 23 E CA 1.227 57.671 56.400 0.073 0.000 0.804 23 E CB -0.244 29.488 29.700 0.053 0.000 0.745 23 E HN 0.363 nan 8.360 nan 0.000 0.458 24 V N 0.856 120.839 119.914 0.116 0.000 2.594 24 V HA -0.187 3.944 4.120 0.018 0.000 0.253 24 V C 2.235 178.486 176.094 0.263 0.000 1.069 24 V CA 1.846 64.231 62.300 0.142 0.000 1.082 24 V CB -0.782 31.085 31.823 0.073 0.000 0.680 24 V HN 0.420 nan 8.190 nan 0.000 0.469 25 G N -0.570 108.394 108.800 0.273 0.000 2.421 25 G HA2 -0.155 3.815 3.960 0.018 0.000 0.217 25 G HA3 -0.155 3.815 3.960 0.018 0.000 0.217 25 G C 1.673 176.666 174.900 0.154 0.000 1.143 25 G CA 0.275 45.505 45.100 0.217 0.000 0.784 25 G HN 0.350 nan 8.290 nan 0.000 0.541 26 K N 0.923 121.395 120.400 0.120 0.000 2.026 26 K HA -0.044 4.286 4.320 0.018 0.000 0.208 26 K C 2.492 179.146 176.600 0.089 0.000 1.048 26 K CA 1.125 57.467 56.287 0.091 0.000 0.929 26 K CB -0.322 32.224 32.500 0.077 0.000 0.713 26 K HN 0.288 nan 8.250 nan 0.000 0.439 27 K N -0.024 120.437 120.400 0.100 0.000 2.026 27 K HA -0.138 4.193 4.320 0.018 0.000 0.208 27 K C 2.146 178.730 176.600 -0.028 0.000 1.048 27 K CA 1.330 57.671 56.287 0.091 0.000 0.929 27 K CB -0.369 32.248 32.500 0.194 0.000 0.713 27 K HN 0.004 nan 8.250 nan 0.000 0.439 28 F N 2.483 122.229 119.950 -0.340 0.000 2.091 28 F HA -0.267 4.270 4.527 0.016 0.000 0.299 28 F C 2.468 178.153 175.800 -0.192 0.000 1.103 28 F CA 1.803 59.493 58.000 -0.517 0.000 1.228 28 F CB -0.097 38.727 39.000 -0.293 0.000 0.984 28 F HN 0.106 nan 8.300 nan 0.000 0.477 29 E N 0.191 120.488 120.200 0.161 0.000 2.051 29 E HA -0.292 4.068 4.350 0.018 0.000 0.192 29 E C 2.343 178.951 176.600 0.014 0.000 0.991 29 E CA 1.415 57.874 56.400 0.097 0.000 0.799 29 E CB -0.272 29.480 29.700 0.087 0.000 0.748 29 E HN 0.396 nan 8.360 nan 0.000 0.449 30 K N 0.088 120.497 120.400 0.015 0.000 2.152 30 K HA -0.179 4.152 4.320 0.018 0.000 0.206 30 K C 1.562 178.155 176.600 -0.011 0.000 1.048 30 K CA 1.781 58.074 56.287 0.011 0.000 0.933 30 K CB 0.099 32.619 32.500 0.033 0.000 0.721 30 K HN 0.187 nan 8.250 nan 0.000 0.447 31 D N -0.829 119.542 120.400 -0.049 0.000 2.149 31 D HA -0.076 4.574 4.640 0.018 0.000 0.206 31 D C 1.814 178.046 176.300 -0.113 0.000 0.967 31 D CA 1.781 55.744 54.000 -0.062 0.000 0.848 31 D CB 0.193 40.971 40.800 -0.036 0.000 0.998 31 D HN 0.406 nan 8.370 nan 0.000 0.474 32 T N -2.815 111.618 114.554 -0.202 0.000 3.037 32 T HA 0.280 4.641 4.350 0.018 0.000 0.251 32 T C 1.580 176.235 174.700 -0.075 0.000 1.079 32 T CA 0.683 62.666 62.100 -0.196 0.000 1.067 32 T CB 0.565 69.192 68.868 -0.402 0.000 0.948 32 T HN 0.168 nan 8.240 nan 0.000 0.496 33 G N 1.813 110.590 108.800 -0.038 0.000 2.295 33 G HA2 -0.152 3.819 3.960 0.018 0.000 0.287 33 G HA3 -0.152 3.819 3.960 0.018 0.000 0.287 33 G C -0.199 174.714 174.900 0.021 0.000 1.055 33 G CA 0.012 45.110 45.100 -0.002 0.000 0.922 33 G HN 0.561 nan 8.290 nan 0.000 0.503 34 I N -0.028 120.578 120.570 0.060 0.000 2.466 34 I HA 0.347 4.528 4.170 0.018 0.000 0.289 34 I C 0.091 176.269 176.117 0.102 0.000 1.026 34 I CA -1.293 60.071 61.300 0.106 0.000 1.078 34 I CB 1.820 39.952 38.000 0.220 0.000 1.249 34 I HN -0.084 nan 8.210 nan 0.000 0.429 35 K N 4.943 125.361 120.400 0.029 0.000 2.276 35 K HA 0.381 4.712 4.320 0.018 0.000 0.283 35 K C -0.695 175.861 176.600 -0.072 0.000 1.044 35 K CA -0.388 55.892 56.287 -0.012 0.000 0.944 35 K CB 1.718 34.201 32.500 -0.029 0.000 1.012 35 K HN 0.265 nan 8.250 nan 0.000 0.472 36 V N 4.024 123.882 119.914 -0.093 0.000 2.313 36 V HA 0.147 4.278 4.120 0.018 0.000 0.278 36 V C -0.259 175.755 176.094 -0.135 0.000 1.017 36 V CA -0.595 61.589 62.300 -0.194 0.000 0.823 36 V CB 1.450 33.108 31.823 -0.275 0.000 1.010 36 V HN 0.686 nan 8.190 nan 0.000 0.443 37 T N 4.826 119.292 114.554 -0.146 0.000 2.767 37 T HA 0.536 4.896 4.350 0.018 0.000 0.288 37 T C -0.172 174.500 174.700 -0.047 0.000 0.963 37 T CA -0.379 61.654 62.100 -0.112 0.000 1.019 37 T CB 1.503 70.248 68.868 -0.205 0.000 0.923 37 T HN 0.278 nan 8.240 nan 0.000 0.468 38 V N 4.111 124.050 119.914 0.042 0.000 2.398 38 V HA 0.423 4.554 4.120 0.018 0.000 0.286 38 V C 0.051 176.261 176.094 0.193 0.000 1.026 38 V CA -0.741 61.625 62.300 0.109 0.000 0.868 38 V CB 1.365 33.265 31.823 0.128 0.000 0.982 38 V HN 0.862 nan 8.190 nan 0.000 0.443 39 E N 2.392 122.715 120.200 0.205 0.000 2.256 39 E HA 0.497 4.858 4.350 0.018 0.000 0.267 39 E C -1.012 175.620 176.600 0.053 0.000 0.892 39 E CA -0.763 55.699 56.400 0.103 0.000 0.775 39 E CB 1.992 31.808 29.700 0.194 0.000 1.207 39 E HN 0.988 nan 8.360 nan 0.000 0.420 40 H N -0.792 118.177 119.070 -0.168 0.000 2.412 40 H HA 0.323 4.889 4.556 0.018 0.000 0.239 40 H C -2.492 172.663 175.328 -0.288 0.000 1.388 40 H CA -2.318 53.602 56.048 -0.213 0.000 1.148 40 H CB -0.527 29.064 29.762 -0.285 0.000 1.637 40 H HN 0.152 nan 8.280 nan 0.000 0.542 41 P HA 0.001 nan 4.420 nan 0.000 0.269 41 P C 0.005 177.097 177.300 -0.347 0.000 1.215 41 P CA 0.017 62.835 63.100 -0.469 0.000 0.780 41 P CB 1.341 32.563 31.700 -0.797 0.000 0.898 42 D N 1.267 121.504 120.400 -0.273 0.000 2.354 42 D HA 0.054 4.704 4.640 0.018 0.000 0.247 42 D C 0.414 176.588 176.300 -0.210 0.000 1.138 42 D CA -0.239 53.648 54.000 -0.188 0.000 0.958 42 D CB 0.399 41.118 40.800 -0.136 0.000 1.144 42 D HN 0.263 nan 8.370 nan 0.000 0.458 43 K N 0.902 121.194 120.400 -0.180 0.000 3.078 43 K HA -0.223 4.108 4.320 0.018 0.000 0.261 43 K C 1.023 177.471 176.600 -0.254 0.000 0.947 43 K CA -0.125 56.038 56.287 -0.207 0.000 0.702 43 K CB -0.861 31.544 32.500 -0.158 0.000 1.318 43 K HN 0.325 nan 8.250 nan 0.000 0.473 44 L N 1.775 122.823 121.223 -0.290 0.000 2.042 44 L HA -0.214 4.137 4.340 0.018 0.000 0.210 44 L C 2.640 179.384 176.870 -0.209 0.000 1.076 44 L CA 2.439 57.127 54.840 -0.253 0.000 0.749 44 L CB -0.311 41.656 42.059 -0.154 0.000 0.893 44 L HN 0.421 nan 8.230 nan 0.000 0.432 45 E N -0.464 119.422 120.200 -0.522 0.000 2.106 45 E HA -0.263 4.097 4.350 0.018 0.000 0.192 45 E C 1.741 178.195 176.600 -0.244 0.000 0.984 45 E CA 1.806 57.851 56.400 -0.592 0.000 0.806 45 E CB -0.510 28.441 29.700 -1.249 0.000 0.750 45 E HN 0.712 nan 8.360 nan 0.000 0.458 46 E N 0.507 120.575 120.200 -0.220 0.000 2.318 46 E HA 0.048 4.409 4.350 0.018 0.000 0.193 46 E C 1.981 178.548 176.600 -0.055 0.000 0.998 46 E CA 0.187 56.516 56.400 -0.118 0.000 0.859 46 E CB 0.240 29.849 29.700 -0.151 0.000 0.812 46 E HN 0.196 nan 8.360 nan 0.000 0.492 47 K N 0.195 120.570 120.400 -0.042 0.000 2.031 47 K HA -0.091 4.240 4.320 0.018 0.000 0.205 47 K C 1.852 178.519 176.600 0.112 0.000 1.049 47 K CA 0.794 57.094 56.287 0.022 0.000 0.939 47 K CB -0.156 32.328 32.500 -0.026 0.000 0.717 47 K HN 0.051 nan 8.250 nan 0.000 0.438 48 F N 2.452 122.418 119.950 0.027 0.000 2.087 48 F HA -0.199 4.338 4.527 0.017 0.000 0.299 48 F C -1.219 174.430 175.800 -0.253 0.000 1.100 48 F CA 1.558 59.482 58.000 -0.126 0.000 1.226 48 F CB -0.942 37.810 39.000 -0.414 0.000 0.983 48 F HN 0.030 nan 8.300 nan 0.000 0.479 49 P HA -0.206 nan 4.420 nan 0.000 0.214 49 P C 1.429 178.667 177.300 -0.103 0.000 1.163 49 P CA 2.166 65.249 63.100 -0.028 0.000 0.883 49 P CB -0.190 31.556 31.700 0.077 0.000 0.788 50 Q N -0.479 119.276 119.800 -0.075 0.000 2.061 50 Q HA -0.150 4.200 4.340 0.018 0.000 0.204 50 Q C 2.161 178.090 176.000 -0.119 0.000 0.984 50 Q CA 2.199 57.957 55.803 -0.075 0.000 0.846 50 Q CB -0.982 27.726 28.738 -0.050 0.000 0.902 50 Q HN 0.244 nan 8.270 nan 0.000 0.421 51 V N -2.409 117.410 119.914 -0.159 0.000 2.407 51 V HA 0.005 4.135 4.120 0.018 0.000 0.245 51 V C 2.179 178.089 176.094 -0.308 0.000 1.041 51 V CA 1.340 63.525 62.300 -0.192 0.000 1.040 51 V CB -1.157 30.585 31.823 -0.135 0.000 0.671 51 V HN 0.279 nan 8.190 nan 0.000 0.455 52 A N 1.174 123.691 122.820 -0.504 0.000 1.883 52 A HA -0.070 4.261 4.320 0.018 0.000 0.217 52 A C 2.570 179.978 177.584 -0.294 0.000 1.186 52 A CA 2.953 54.652 52.037 -0.563 0.000 0.624 52 A CB -1.350 17.134 19.000 -0.861 0.000 0.822 52 A HN 1.080 nan 8.150 nan 0.000 0.444 53 A N -0.259 122.435 122.820 -0.210 0.000 1.927 53 A HA -0.207 4.124 4.320 0.018 0.000 0.220 53 A C 2.338 179.856 177.584 -0.109 0.000 1.185 53 A CA 2.790 54.754 52.037 -0.122 0.000 0.639 53 A CB -1.591 17.358 19.000 -0.085 0.000 0.820 53 A HN 0.856 nan 8.150 nan 0.000 0.451 54 T N -3.808 110.673 114.554 -0.121 0.000 3.072 54 T HA 0.341 4.702 4.350 0.018 0.000 0.266 54 T C 1.443 176.081 174.700 -0.103 0.000 1.127 54 T CA 1.174 63.214 62.100 -0.099 0.000 1.107 54 T CB -0.198 68.612 68.868 -0.095 0.000 0.910 54 T HN 1.814 nan 8.240 nan 0.000 0.513 55 G N 0.945 109.666 108.800 -0.133 0.000 2.134 55 G HA2 -0.133 3.838 3.960 0.018 0.000 0.209 55 G HA3 -0.133 3.838 3.960 0.018 0.000 0.209 55 G C -0.620 174.192 174.900 -0.146 0.000 0.993 55 G CA -0.101 44.923 45.100 -0.127 0.000 0.669 55 G HN 0.570 nan 8.290 nan 0.000 0.519 56 D N 0.168 120.458 120.400 -0.183 0.000 2.620 56 D HA 0.630 5.281 4.640 0.018 0.000 0.252 56 D C 0.476 176.603 176.300 -0.290 0.000 1.207 56 D CA 0.783 54.668 54.000 -0.191 0.000 0.884 56 D CB 1.469 42.188 40.800 -0.136 0.000 1.262 56 D HN 0.693 nan 8.370 nan 0.000 0.552 57 G N 1.720 110.302 108.800 -0.364 0.000 2.634 57 G HA2 0.602 4.573 3.960 0.018 0.000 0.309 57 G HA3 0.602 4.573 3.960 0.018 0.000 0.309 57 G C -3.110 171.434 174.900 -0.593 0.000 1.299 57 G CA -0.801 43.938 45.100 -0.602 0.000 0.798 57 G HN 0.161 nan 8.290 nan 0.000 0.490 58 P HA 0.343 nan 4.420 nan 0.000 0.279 58 P C -0.278 176.813 177.300 -0.347 0.000 1.276 58 P CA -0.382 62.305 63.100 -0.687 0.000 0.801 58 P CB 1.393 32.380 31.700 -1.188 0.000 1.127 59 D N -0.611 119.662 120.400 -0.211 0.000 2.249 59 D HA 0.118 4.769 4.640 0.018 0.000 0.205 59 D C 0.477 176.773 176.300 -0.008 0.000 0.962 59 D CA 1.302 55.241 54.000 -0.102 0.000 0.860 59 D CB 0.388 41.123 40.800 -0.108 0.000 0.955 59 D HN 0.310 nan 8.370 nan 0.000 0.505 60 I N 1.215 121.793 120.570 0.014 0.000 2.599 60 I HA 0.256 4.436 4.170 0.018 0.000 0.285 60 I C -0.905 175.376 176.117 0.273 0.000 1.168 60 I CA -0.617 60.783 61.300 0.167 0.000 1.060 60 I CB 2.874 41.000 38.000 0.209 0.000 1.249 60 I HN -0.223 nan 8.210 nan 0.000 0.442 61 I N 5.208 125.943 120.570 0.274 0.000 2.498 61 I HA 0.503 4.684 4.170 0.018 0.000 0.301 61 I C -1.405 175.045 176.117 0.555 0.000 0.984 61 I CA -0.369 61.118 61.300 0.312 0.000 1.204 61 I CB 1.482 39.372 38.000 -0.185 0.000 1.362 61 I HN 0.362 nan 8.210 nan 0.000 0.471 62 F N 7.559 127.696 119.950 0.312 0.000 2.532 62 F HA 0.404 4.941 4.527 0.017 0.000 0.365 62 F C -0.716 175.342 175.800 0.429 0.000 1.112 62 F CA -0.514 57.689 58.000 0.339 0.000 1.082 62 F CB 0.754 39.894 39.000 0.232 0.000 1.319 62 F HN 0.414 nan 8.300 nan 0.000 0.457 63 W N 2.099 123.578 121.300 0.298 0.000 3.032 63 W HA 0.735 5.405 4.660 0.017 0.000 0.341 63 W C -0.737 175.935 176.519 0.255 0.000 1.202 63 W CA -1.286 56.166 57.345 0.179 0.000 1.132 63 W CB 2.044 31.514 29.460 0.017 0.000 1.465 63 W HN 0.443 nan 8.180 nan 0.000 0.576 64 A N 1.952 124.560 122.820 -0.352 0.000 2.547 64 A HA -0.086 4.244 4.320 0.018 0.000 0.233 64 A C 1.451 179.206 177.584 0.284 0.000 1.067 64 A CA 0.864 52.852 52.037 -0.081 0.000 0.763 64 A CB -0.162 18.661 19.000 -0.295 0.000 1.007 64 A HN 0.790 nan 8.150 nan 0.000 0.506 65 H N 1.297 120.454 119.070 0.146 0.000 2.489 65 H HA -0.164 4.403 4.556 0.018 0.000 0.295 65 H C 1.002 176.493 175.328 0.272 0.000 1.082 65 H CA 1.532 57.664 56.048 0.140 0.000 1.295 65 H CB -0.525 29.220 29.762 -0.028 0.000 1.380 65 H HN 0.828 nan 8.280 nan 0.000 0.548 66 D N 1.412 121.629 120.400 -0.305 0.000 2.310 66 D HA -0.146 4.505 4.640 0.018 0.000 0.212 66 D C 1.692 177.927 176.300 -0.108 0.000 0.965 66 D CA 0.438 54.289 54.000 -0.248 0.000 0.879 66 D CB -0.376 40.304 40.800 -0.200 0.000 0.921 66 D HN 0.398 nan 8.370 nan 0.000 0.510 67 R N -1.271 119.158 120.500 -0.118 0.000 2.362 67 R HA 0.198 4.548 4.340 0.018 0.000 0.227 67 R C 1.308 176.991 176.300 -1.028 0.000 0.905 67 R CA -0.221 55.565 56.100 -0.523 0.000 1.067 67 R CB 0.046 30.001 30.300 -0.576 0.000 1.078 67 R HN 0.093 nan 8.270 nan 0.000 0.516 68 F N -0.206 119.419 119.950 -0.541 0.000 2.367 68 F HA 0.072 4.611 4.527 0.019 0.000 0.298 68 F C 2.421 177.950 175.800 -0.452 0.000 1.094 68 F CA 1.087 58.829 58.000 -0.430 0.000 1.409 68 F CB -0.413 38.501 39.000 -0.143 0.000 1.064 68 F HN 0.090 nan 8.300 nan 0.000 0.528 69 G N 0.079 108.667 108.800 -0.353 0.000 2.421 69 G HA2 -0.194 3.776 3.960 0.018 0.000 0.216 69 G HA3 -0.194 3.776 3.960 0.018 0.000 0.216 69 G C 2.067 176.571 174.900 -0.660 0.000 1.171 69 G CA 0.896 45.528 45.100 -0.779 0.000 0.775 69 G HN 0.478 nan 8.290 nan 0.000 0.543 70 G N 0.397 108.907 108.800 -0.482 0.000 2.586 70 G HA2 -0.301 3.670 3.960 0.018 0.000 0.218 70 G HA3 -0.301 3.670 3.960 0.018 0.000 0.218 70 G C 1.626 176.413 174.900 -0.187 0.000 1.216 70 G CA 1.339 46.236 45.100 -0.339 0.000 0.786 70 G HN 0.408 nan 8.290 nan 0.000 0.583 71 Y N 1.413 121.611 120.300 -0.171 0.000 2.181 71 Y HA 0.078 4.638 4.550 0.017 0.000 0.288 71 Y C 3.165 179.033 175.900 -0.053 0.000 1.146 71 Y CA 0.146 58.193 58.100 -0.089 0.000 1.164 71 Y CB -1.330 37.042 38.460 -0.147 0.000 0.982 71 Y HN 0.288 nan 8.280 nan 0.000 0.515 72 A N 0.852 123.682 122.820 0.017 0.000 1.865 72 A HA -0.319 4.012 4.320 0.018 0.000 0.217 72 A C 2.292 179.900 177.584 0.041 0.000 1.191 72 A CA 2.343 54.386 52.037 0.009 0.000 0.623 72 A CB -1.046 17.883 19.000 -0.118 0.000 0.826 72 A HN 0.641 nan 8.150 nan 0.000 0.444 73 Q N -0.707 119.084 119.800 -0.015 0.000 2.167 73 Q HA -0.065 4.286 4.340 0.018 0.000 0.202 73 Q C 1.705 177.746 176.000 0.067 0.000 0.970 73 Q CA 1.736 57.592 55.803 0.088 0.000 0.855 73 Q CB -0.533 28.277 28.738 0.119 0.000 0.911 73 Q HN 0.458 nan 8.270 nan 0.000 0.438 74 S N 0.357 116.089 115.700 0.054 0.000 2.547 74 S HA 0.107 4.588 4.470 0.018 0.000 0.235 74 S C 1.311 175.947 174.600 0.059 0.000 0.980 74 S CA 0.634 58.870 58.200 0.059 0.000 0.941 74 S CB -0.141 63.107 63.200 0.079 0.000 0.763 74 S HN 0.800 nan 8.310 nan 0.000 0.532 75 G N 0.677 109.520 108.800 0.071 0.000 2.132 75 G HA2 -0.227 3.743 3.960 0.018 0.000 0.228 75 G HA3 -0.227 3.743 3.960 0.018 0.000 0.228 75 G C 0.483 175.423 174.900 0.066 0.000 1.000 75 G CA 0.378 45.516 45.100 0.063 0.000 0.693 75 G HN 0.476 nan 8.290 nan 0.000 0.515 76 L N -0.718 120.567 121.223 0.103 0.000 2.121 76 L HA 0.366 4.716 4.340 0.018 0.000 0.200 76 L C 2.083 179.049 176.870 0.160 0.000 1.077 76 L CA 0.310 55.224 54.840 0.124 0.000 0.766 76 L CB -0.469 41.723 42.059 0.221 0.000 0.931 76 L HN 0.206 nan 8.230 nan 0.000 0.452 77 L N 0.161 121.499 121.223 0.193 0.000 2.473 77 L HA 0.219 4.570 4.340 0.018 0.000 0.265 77 L C 0.255 177.203 176.870 0.129 0.000 1.243 77 L CA -0.265 54.684 54.840 0.182 0.000 0.822 77 L CB 0.221 42.399 42.059 0.198 0.000 1.101 77 L HN 0.123 nan 8.230 nan 0.000 0.507 78 A N 0.730 123.621 122.820 0.120 0.000 2.356 78 A HA 0.481 4.812 4.320 0.018 0.000 0.323 78 A C -0.663 176.974 177.584 0.090 0.000 1.119 78 A CA -0.566 51.528 52.037 0.094 0.000 0.790 78 A CB 1.246 20.297 19.000 0.085 0.000 1.273 78 A HN 0.676 nan 8.150 nan 0.000 0.452 79 E N 0.749 120.995 120.200 0.076 0.000 2.324 79 E HA 0.344 4.705 4.350 0.018 0.000 0.271 79 E C -0.442 176.195 176.600 0.061 0.000 1.028 79 E CA -0.129 56.309 56.400 0.064 0.000 0.890 79 E CB 0.044 29.781 29.700 0.061 0.000 1.004 79 E HN 0.512 nan 8.360 nan 0.000 0.431 80 I N 1.902 122.485 120.570 0.022 0.000 2.353 80 I HA 0.421 4.602 4.170 0.018 0.000 0.293 80 I C -0.259 175.871 176.117 0.021 0.000 0.992 80 I CA -0.404 60.899 61.300 0.005 0.000 1.268 80 I CB 1.909 39.767 38.000 -0.237 0.000 1.387 80 I HN 0.391 nan 8.210 nan 0.000 0.478 81 T N 3.289 117.905 114.554 0.103 0.000 3.241 81 T HA 0.584 4.945 4.350 0.018 0.000 0.387 81 T C -2.621 172.179 174.700 0.167 0.000 1.451 81 T CA -1.529 60.638 62.100 0.112 0.000 1.363 81 T CB 0.308 69.228 68.868 0.088 0.000 1.074 81 T HN 0.509 nan 8.240 nan 0.000 0.598 82 P HA 0.354 nan 4.420 nan 0.000 0.285 82 P C -0.260 177.171 177.300 0.218 0.000 1.259 82 P CA -0.330 62.962 63.100 0.320 0.000 0.794 82 P CB 0.667 32.772 31.700 0.675 0.000 0.940 83 D N 1.163 121.674 120.400 0.186 0.000 2.368 83 D HA 0.005 4.656 4.640 0.018 0.000 0.240 83 D C 0.931 177.287 176.300 0.093 0.000 1.169 83 D CA -0.283 53.787 54.000 0.117 0.000 0.906 83 D CB 0.683 41.539 40.800 0.094 0.000 1.187 83 D HN 0.204 nan 8.370 nan 0.000 0.435 84 K N 1.093 121.509 120.400 0.026 0.000 2.059 84 K HA -0.279 4.052 4.320 0.018 0.000 0.212 84 K C 2.091 178.672 176.600 -0.031 0.000 1.050 84 K CA 1.841 58.109 56.287 -0.032 0.000 0.927 84 K CB -0.532 31.951 32.500 -0.030 0.000 0.714 84 K HN 0.557 nan 8.250 nan 0.000 0.447 85 A N 1.548 124.382 122.820 0.025 0.000 1.869 85 A HA -0.238 4.093 4.320 0.018 0.000 0.218 85 A C 2.085 179.709 177.584 0.065 0.000 1.203 85 A CA 1.813 53.874 52.037 0.040 0.000 0.638 85 A CB -0.905 18.138 19.000 0.071 0.000 0.831 85 A HN 0.391 nan 8.150 nan 0.000 0.450 86 F N 0.736 120.689 119.950 0.004 0.000 2.134 86 F HA -0.179 4.356 4.527 0.014 0.000 0.299 86 F C 2.560 178.371 175.800 0.018 0.000 1.097 86 F CA 2.086 60.122 58.000 0.060 0.000 1.264 86 F CB -0.489 38.594 39.000 0.139 0.000 1.001 86 F HN 0.344 nan 8.300 nan 0.000 0.479 87 Q N -0.197 119.480 119.800 -0.204 0.000 2.173 87 Q HA -0.251 4.100 4.340 0.018 0.000 0.208 87 Q C 1.530 177.059 176.000 -0.785 0.000 0.989 87 Q CA 1.828 57.147 55.803 -0.807 0.000 0.872 87 Q CB -0.445 27.858 28.738 -0.725 0.000 0.909 87 Q HN 0.482 nan 8.270 nan 0.000 0.420 88 D N 0.084 120.233 120.400 -0.418 0.000 2.347 88 D HA -0.037 4.614 4.640 0.018 0.000 0.215 88 D C 1.391 177.556 176.300 -0.225 0.000 0.976 88 D CA 0.445 54.271 54.000 -0.290 0.000 0.884 88 D CB 0.067 40.754 40.800 -0.189 0.000 0.915 88 D HN 0.174 nan 8.370 nan 0.000 0.526 89 K N 0.011 120.250 120.400 -0.268 0.000 2.281 89 K HA -0.045 4.286 4.320 0.018 0.000 0.203 89 K C 0.681 177.177 176.600 -0.173 0.000 1.046 89 K CA 0.640 56.785 56.287 -0.236 0.000 0.938 89 K CB 0.306 32.589 32.500 -0.363 0.000 0.737 89 K HN 0.179 nan 8.250 nan 0.000 0.458 90 L N -0.112 121.106 121.223 -0.008 0.000 2.341 90 L HA 0.304 4.655 4.340 0.018 0.000 0.267 90 L C -0.533 176.519 176.870 0.302 0.000 1.009 90 L CA -1.321 53.616 54.840 0.162 0.000 0.819 90 L CB 0.977 43.206 42.059 0.284 0.000 1.323 90 L HN -0.100 nan 8.230 nan 0.000 0.425 91 Y N 1.885 122.354 120.300 0.282 0.000 2.745 91 Y HA 0.001 4.563 4.550 0.021 0.000 0.335 91 Y C -1.417 174.748 175.900 0.441 0.000 1.212 91 Y CA -1.107 57.153 58.100 0.267 0.000 1.535 91 Y CB -0.108 38.468 38.460 0.193 0.000 1.220 91 Y HN 0.445 nan 8.280 nan 0.000 0.531 92 P HA -0.273 nan 4.420 nan 0.000 0.218 92 P C 1.629 179.172 177.300 0.405 0.000 1.146 92 P CA 1.344 64.678 63.100 0.391 0.000 0.820 92 P CB -0.081 31.706 31.700 0.144 0.000 0.778 93 F N 1.213 121.311 119.950 0.247 0.000 2.063 93 F HA -0.331 4.206 4.527 0.017 0.000 0.298 93 F C 2.233 178.096 175.800 0.104 0.000 1.105 93 F CA 2.740 60.827 58.000 0.145 0.000 1.215 93 F CB -1.124 37.936 39.000 0.099 0.000 0.972 93 F HN 0.020 nan 8.300 nan 0.000 0.483 94 T N -3.073 111.656 114.554 0.292 0.000 2.857 94 T HA -0.235 4.126 4.350 0.018 0.000 0.266 94 T C 1.713 176.357 174.700 -0.092 0.000 1.048 94 T CA 1.151 63.268 62.100 0.029 0.000 1.139 94 T CB -1.318 67.558 68.868 0.013 0.000 0.874 94 T HN 0.496 nan 8.240 nan 0.000 0.455 95 W N 2.386 123.674 121.300 -0.018 0.000 2.387 95 W HA 0.050 4.721 4.660 0.018 0.000 0.272 95 W C 1.701 178.173 176.519 -0.079 0.000 1.224 95 W CA 0.654 57.972 57.345 -0.045 0.000 1.210 95 W CB -0.421 29.027 29.460 -0.019 0.000 1.125 95 W HN 0.315 nan 8.180 nan 0.000 0.572 96 D N -0.343 120.104 120.400 0.079 0.000 2.137 96 D HA -0.063 4.588 4.640 0.018 0.000 0.202 96 D C 2.284 178.528 176.300 -0.093 0.000 0.970 96 D CA 1.660 55.645 54.000 -0.025 0.000 0.837 96 D CB -0.964 39.774 40.800 -0.102 0.000 0.981 96 D HN 0.064 nan 8.370 nan 0.000 0.475 97 A N 0.649 123.338 122.820 -0.218 0.000 2.070 97 A HA -0.095 4.236 4.320 0.018 0.000 0.220 97 A C 1.939 179.460 177.584 -0.106 0.000 1.159 97 A CA 1.488 53.355 52.037 -0.283 0.000 0.656 97 A CB -0.402 18.176 19.000 -0.702 0.000 0.800 97 A HN 0.254 nan 8.150 nan 0.000 0.453 98 V N -2.977 116.875 119.914 -0.103 0.000 3.177 98 V HA 0.410 4.541 4.120 0.018 0.000 0.342 98 V C 0.322 176.415 176.094 -0.001 0.000 1.379 98 V CA -0.305 61.942 62.300 -0.089 0.000 1.191 98 V CB -0.765 30.924 31.823 -0.224 0.000 1.167 98 V HN 0.400 nan 8.190 nan 0.000 0.471 99 R N 0.817 121.349 120.500 0.053 0.000 2.387 99 R HA 0.511 4.861 4.340 0.018 0.000 0.314 99 R C -1.874 174.519 176.300 0.155 0.000 0.958 99 R CA -0.766 55.389 56.100 0.092 0.000 0.846 99 R CB 1.565 31.908 30.300 0.072 0.000 1.147 99 R HN 0.515 nan 8.270 nan 0.000 0.447 100 Y N 5.255 125.570 120.300 0.026 0.000 2.329 100 Y HA 0.224 4.784 4.550 0.017 0.000 0.328 100 Y C -0.852 175.069 175.900 0.035 0.000 0.992 100 Y CA -0.853 57.266 58.100 0.032 0.000 1.151 100 Y CB 1.173 39.653 38.460 0.033 0.000 1.150 100 Y HN 0.875 nan 8.280 nan 0.000 0.450 101 N N 4.223 122.627 118.700 -0.493 0.000 2.714 101 N HA -0.177 4.574 4.740 0.018 0.000 0.253 101 N C 0.754 176.190 175.510 -0.123 0.000 1.024 101 N CA 1.653 54.495 53.050 -0.347 0.000 0.726 101 N CB -1.155 37.067 38.487 -0.443 0.000 0.908 101 N HN 1.393 nan 8.380 nan 0.000 0.542 102 G N -1.198 107.566 108.800 -0.060 0.000 2.258 102 G HA2 -0.355 3.616 3.960 0.018 0.000 0.274 102 G HA3 -0.355 3.616 3.960 0.018 0.000 0.274 102 G C -0.185 174.725 174.900 0.016 0.000 1.021 102 G CA 0.792 45.886 45.100 -0.010 0.000 0.798 102 G HN 0.402 nan 8.290 nan 0.000 0.507 103 K N -0.105 120.320 120.400 0.042 0.000 2.376 103 K HA 0.461 4.792 4.320 0.018 0.000 0.257 103 K C 0.401 177.054 176.600 0.088 0.000 0.939 103 K CA -0.842 55.489 56.287 0.073 0.000 0.809 103 K CB 1.874 34.439 32.500 0.108 0.000 1.121 103 K HN 0.174 nan 8.250 nan 0.000 0.425 104 L N 5.315 126.579 121.223 0.068 0.000 2.361 104 L HA 0.207 4.558 4.340 0.018 0.000 0.278 104 L C 1.500 178.377 176.870 0.011 0.000 1.113 104 L CA 0.106 54.974 54.840 0.048 0.000 0.849 104 L CB 0.298 42.398 42.059 0.068 0.000 1.155 104 L HN 0.662 nan 8.230 nan 0.000 0.452 105 I N 0.050 120.611 120.570 -0.016 0.000 4.244 105 I HA 0.432 4.613 4.170 0.018 0.000 0.318 105 I C 0.678 176.731 176.117 -0.107 0.000 1.282 105 I CA -0.077 61.218 61.300 -0.008 0.000 1.276 105 I CB 0.510 38.555 38.000 0.075 0.000 1.183 105 I HN 0.478 nan 8.210 nan 0.000 0.431 106 A N 0.257 122.922 122.820 -0.259 0.000 2.532 106 A HA 0.747 5.078 4.320 0.018 0.000 0.290 106 A C -1.903 175.389 177.584 -0.488 0.000 1.143 106 A CA -0.403 51.397 52.037 -0.395 0.000 0.728 106 A CB 0.782 19.335 19.000 -0.745 0.000 1.317 106 A HN 0.180 nan 8.150 nan 0.000 0.414 107 Y N 0.835 120.968 120.300 -0.277 0.000 2.341 107 Y HA 0.427 4.985 4.550 0.013 0.000 0.340 107 Y C -2.181 173.474 175.900 -0.408 0.000 0.997 107 Y CA -2.044 55.874 58.100 -0.303 0.000 1.149 107 Y CB 0.945 39.314 38.460 -0.153 0.000 1.171 107 Y HN 0.391 nan 8.280 nan 0.000 0.494 108 P HA 0.111 nan 4.420 nan 0.000 0.275 108 P C -0.024 177.145 177.300 -0.218 0.000 1.228 108 P CA 0.123 63.018 63.100 -0.343 0.000 0.786 108 P CB 1.280 32.714 31.700 -0.443 0.000 0.927 109 I N -0.091 120.396 120.570 -0.138 0.000 4.228 109 I HA 0.381 4.561 4.170 0.018 0.000 0.298 109 I C 0.893 177.009 176.117 -0.001 0.000 1.206 109 I CA 0.269 61.536 61.300 -0.056 0.000 1.322 109 I CB -0.713 37.256 38.000 -0.052 0.000 1.411 109 I HN 0.321 nan 8.210 nan 0.000 0.454 110 A N 0.594 123.420 122.820 0.010 0.000 2.568 110 A HA 0.767 5.098 4.320 0.018 0.000 0.291 110 A C -1.475 176.151 177.584 0.070 0.000 1.159 110 A CA -0.381 51.688 52.037 0.053 0.000 0.679 110 A CB 1.798 20.841 19.000 0.073 0.000 1.285 110 A HN -0.186 nan 8.150 nan 0.000 0.428 111 V N 1.000 120.970 119.914 0.092 0.000 2.487 111 V HA 0.495 4.625 4.120 0.018 0.000 0.298 111 V C -0.707 175.468 176.094 0.135 0.000 1.028 111 V CA -0.279 62.092 62.300 0.118 0.000 0.860 111 V CB 1.366 33.244 31.823 0.092 0.000 0.991 111 V HN 0.868 nan 8.190 nan 0.000 0.427 112 E N 3.232 123.546 120.200 0.190 0.000 2.199 112 E HA 0.811 5.172 4.350 0.018 0.000 0.265 112 E C -0.552 176.202 176.600 0.257 0.000 0.882 112 E CA -0.403 56.138 56.400 0.235 0.000 0.759 112 E CB 2.262 32.174 29.700 0.352 0.000 1.148 112 E HN 0.859 nan 8.360 nan 0.000 0.412 113 A N 3.047 125.956 122.820 0.147 0.000 2.587 113 A HA 0.529 4.860 4.320 0.018 0.000 0.293 113 A C -1.100 176.465 177.584 -0.032 0.000 1.087 113 A CA -0.757 51.351 52.037 0.117 0.000 0.692 113 A CB 0.891 19.957 19.000 0.109 0.000 1.291 113 A HN 0.426 nan 8.150 nan 0.000 0.407 114 L N 0.705 121.868 121.223 -0.100 0.000 2.468 114 L HA 0.581 4.931 4.340 0.018 0.000 0.253 114 L C 0.542 177.338 176.870 -0.123 0.000 1.237 114 L CA 0.528 55.248 54.840 -0.201 0.000 0.823 114 L CB 0.558 42.457 42.059 -0.267 0.000 1.124 114 L HN 0.800 nan 8.230 nan 0.000 0.504 115 S N 0.266 115.891 115.700 -0.126 0.000 2.537 115 S HA 0.338 4.819 4.470 0.018 0.000 0.271 115 S C -1.015 173.562 174.600 -0.037 0.000 1.148 115 S CA -0.652 57.530 58.200 -0.030 0.000 0.868 115 S CB 2.069 65.318 63.200 0.080 0.000 1.115 115 S HN 0.379 nan 8.310 nan 0.000 0.461 116 L N 3.197 124.405 121.223 -0.024 0.000 2.456 116 L HA 0.449 4.800 4.340 0.018 0.000 0.277 116 L C -1.160 175.779 176.870 0.115 0.000 1.124 116 L CA 0.210 55.032 54.840 -0.031 0.000 0.880 116 L CB -0.721 41.267 42.059 -0.117 0.000 1.192 116 L HN 0.519 nan 8.230 nan 0.000 0.463 117 I N 7.023 127.634 120.570 0.068 0.000 2.437 117 I HA 0.488 4.668 4.170 0.018 0.000 0.298 117 I C -0.475 175.799 176.117 0.262 0.000 0.984 117 I CA -0.083 61.290 61.300 0.122 0.000 1.214 117 I CB 1.340 39.249 38.000 -0.152 0.000 1.365 117 I HN 0.611 nan 8.210 nan 0.000 0.469 118 Y N 2.987 123.445 120.300 0.264 0.000 2.624 118 Y HA 0.530 5.091 4.550 0.018 0.000 0.334 118 Y C -0.963 175.193 175.900 0.427 0.000 1.155 118 Y CA -1.717 56.621 58.100 0.397 0.000 1.046 118 Y CB 0.748 39.312 38.460 0.173 0.000 1.316 118 Y HN 0.462 nan 8.280 nan 0.000 0.457 119 N N 2.177 121.048 118.700 0.286 0.000 2.402 119 N HA 0.208 4.959 4.740 0.018 0.000 0.252 119 N C 0.195 175.729 175.510 0.040 0.000 1.118 119 N CA -0.102 52.960 53.050 0.020 0.000 0.945 119 N CB 0.894 39.322 38.487 -0.099 0.000 1.147 119 N HN 0.793 nan 8.380 nan 0.000 0.495 120 K N 1.239 121.563 120.400 -0.126 0.000 2.147 120 K HA -0.146 4.185 4.320 0.018 0.000 0.205 120 K C 0.474 177.095 176.600 0.035 0.000 1.049 120 K CA 1.576 57.838 56.287 -0.043 0.000 0.936 120 K CB 0.136 32.536 32.500 -0.167 0.000 0.722 120 K HN 0.615 nan 8.250 nan 0.000 0.446 121 D N -0.262 120.134 120.400 -0.007 0.000 2.349 121 D HA -0.069 4.582 4.640 0.018 0.000 0.224 121 D C 1.347 177.655 176.300 0.013 0.000 1.029 121 D CA 0.283 54.282 54.000 -0.001 0.000 0.879 121 D CB 0.192 40.979 40.800 -0.022 0.000 0.906 121 D HN 0.009 nan 8.370 nan 0.000 0.528 122 L N -0.802 120.440 121.223 0.032 0.000 2.547 122 L HA 0.375 4.726 4.340 0.018 0.000 0.218 122 L C -0.172 176.738 176.870 0.066 0.000 1.048 122 L CA 0.374 55.236 54.840 0.036 0.000 0.859 122 L CB 0.436 42.507 42.059 0.019 0.000 1.128 122 L HN 0.141 nan 8.230 nan 0.000 0.483 123 L N 0.523 121.817 121.223 0.118 0.000 2.457 123 L HA 0.489 4.840 4.340 0.018 0.000 0.252 123 L C -1.954 175.003 176.870 0.145 0.000 1.132 123 L CA -1.960 52.950 54.840 0.117 0.000 0.938 123 L CB 0.728 42.860 42.059 0.121 0.000 1.246 123 L HN -0.126 nan 8.230 nan 0.000 0.476 124 P HA -0.141 nan 4.420 nan 0.000 0.214 124 P C -0.469 176.879 177.300 0.080 0.000 1.169 124 P CA 1.469 64.622 63.100 0.089 0.000 0.908 124 P CB 0.130 31.857 31.700 0.044 0.000 0.791 125 N N -0.278 118.433 118.700 0.018 0.000 2.457 125 N HA 0.266 5.017 4.740 0.018 0.000 0.250 125 N C -2.676 172.767 175.510 -0.112 0.000 0.982 125 N CA -1.653 51.376 53.050 -0.035 0.000 0.941 125 N CB 0.653 39.121 38.487 -0.031 0.000 1.120 125 N HN 0.048 nan 8.380 nan 0.000 0.505 126 P HA 0.168 nan 4.420 nan 0.000 0.271 126 P C -2.481 174.669 177.300 -0.249 0.000 1.220 126 P CA -1.014 61.858 63.100 -0.380 0.000 0.768 126 P CB 0.105 31.410 31.700 -0.657 0.000 0.848 127 P HA 0.026 nan 4.420 nan 0.000 0.261 127 P C 0.399 177.559 177.300 -0.232 0.000 1.183 127 P CA 0.372 63.362 63.100 -0.184 0.000 0.761 127 P CB 0.397 31.997 31.700 -0.166 0.000 0.785 128 K N 0.567 120.859 120.400 -0.180 0.000 2.393 128 K HA 0.082 4.412 4.320 0.018 0.000 0.193 128 K C 0.749 177.237 176.600 -0.187 0.000 1.026 128 K CA 0.542 56.722 56.287 -0.178 0.000 1.064 128 K CB 0.184 32.614 32.500 -0.116 0.000 0.833 128 K HN 0.593 nan 8.250 nan 0.000 0.521 129 T N -4.283 110.165 114.554 -0.177 0.000 2.896 129 T HA 0.235 4.596 4.350 0.018 0.000 0.297 129 T C -0.083 174.567 174.700 -0.084 0.000 1.108 129 T CA -0.966 61.067 62.100 -0.111 0.000 1.004 129 T CB 0.772 69.640 68.868 -0.001 0.000 1.159 129 T HN 0.143 nan 8.240 nan 0.000 0.499 130 W N 0.311 121.701 121.300 0.151 0.000 2.584 130 W HA 0.202 4.872 4.660 0.018 0.000 0.264 130 W C 1.877 178.603 176.519 0.345 0.000 1.264 130 W CA 0.233 57.742 57.345 0.273 0.000 1.306 130 W CB -0.279 29.476 29.460 0.491 0.000 1.110 130 W HN 0.744 nan 8.180 nan 0.000 0.606 131 E N 0.545 120.969 120.200 0.374 0.000 2.418 131 E HA -0.137 4.224 4.350 0.018 0.000 0.197 131 E C 1.518 178.215 176.600 0.162 0.000 1.026 131 E CA 1.070 57.594 56.400 0.208 0.000 0.862 131 E CB -0.243 29.432 29.700 -0.042 0.000 0.799 131 E HN 0.418 nan 8.360 nan 0.000 0.518 132 E N 0.167 120.436 120.200 0.116 0.000 2.170 132 E HA -0.028 4.333 4.350 0.018 0.000 0.191 132 E C 1.867 178.499 176.600 0.054 0.000 0.981 132 E CA 0.522 56.954 56.400 0.053 0.000 0.830 132 E CB -0.078 29.624 29.700 0.004 0.000 0.775 132 E HN 0.285 nan 8.360 nan 0.000 0.470 133 I N 1.702 122.319 120.570 0.078 0.000 2.208 133 I HA -0.187 3.994 4.170 0.018 0.000 0.245 133 I C -0.671 175.438 176.117 -0.013 0.000 1.097 133 I CA 1.008 62.335 61.300 0.045 0.000 1.363 133 I CB -1.627 36.420 38.000 0.079 0.000 1.051 133 I HN 0.034 nan 8.210 nan 0.000 0.413 134 P HA -0.215 nan 4.420 nan 0.000 0.216 134 P C 1.581 178.836 177.300 -0.075 0.000 1.153 134 P CA 2.141 65.014 63.100 -0.378 0.000 0.858 134 P CB -0.018 31.537 31.700 -0.242 0.000 0.789 135 A N -0.803 122.029 122.820 0.019 0.000 1.855 135 A HA -0.170 4.161 4.320 0.018 0.000 0.215 135 A C 2.179 179.802 177.584 0.064 0.000 1.191 135 A CA 1.455 53.528 52.037 0.060 0.000 0.613 135 A CB -1.712 17.317 19.000 0.048 0.000 0.829 135 A HN 0.131 nan 8.150 nan 0.000 0.442 136 L N 0.673 121.924 121.223 0.046 0.000 2.021 136 L HA -0.261 4.090 4.340 0.018 0.000 0.215 136 L C 2.089 179.004 176.870 0.075 0.000 1.074 136 L CA 2.942 57.810 54.840 0.048 0.000 0.760 136 L CB -0.761 41.317 42.059 0.032 0.000 0.889 136 L HN 0.597 nan 8.230 nan 0.000 0.433 137 D N -0.959 119.501 120.400 0.100 0.000 2.126 137 D HA -0.261 4.390 4.640 0.018 0.000 0.190 137 D C 2.052 178.443 176.300 0.151 0.000 1.001 137 D CA 1.587 55.683 54.000 0.160 0.000 0.841 137 D CB -0.008 40.978 40.800 0.308 0.000 0.949 137 D HN 0.128 nan 8.370 nan 0.000 0.446 138 K N 0.308 120.809 120.400 0.167 0.000 2.059 138 K HA -0.212 4.119 4.320 0.018 0.000 0.212 138 K C 2.157 178.805 176.600 0.080 0.000 1.050 138 K CA 1.879 58.241 56.287 0.125 0.000 0.927 138 K CB -0.697 31.878 32.500 0.124 0.000 0.714 138 K HN 0.702 nan 8.250 nan 0.000 0.447 139 E N 0.643 120.885 120.200 0.070 0.000 2.112 139 E HA -0.087 4.274 4.350 0.018 0.000 0.190 139 E C 2.255 178.884 176.600 0.048 0.000 0.979 139 E CA 0.594 57.024 56.400 0.051 0.000 0.814 139 E CB -0.429 29.297 29.700 0.043 0.000 0.762 139 E HN 0.183 nan 8.360 nan 0.000 0.460 140 L N 0.658 121.915 121.223 0.056 0.000 2.056 140 L HA -0.072 4.279 4.340 0.018 0.000 0.207 140 L C 2.679 179.580 176.870 0.052 0.000 1.078 140 L CA 1.298 56.170 54.840 0.053 0.000 0.749 140 L CB -0.450 41.646 42.059 0.062 0.000 0.901 140 L HN 0.079 nan 8.230 nan 0.000 0.433 141 K N 0.928 121.365 120.400 0.062 0.000 2.283 141 K HA -0.044 4.287 4.320 0.018 0.000 0.202 141 K C 1.934 178.556 176.600 0.037 0.000 1.048 141 K CA 1.023 57.342 56.287 0.053 0.000 0.948 141 K CB -0.145 32.391 32.500 0.060 0.000 0.742 141 K HN 0.230 nan 8.250 nan 0.000 0.458 142 A N 1.188 124.030 122.820 0.037 0.000 2.172 142 A HA -0.133 4.198 4.320 0.018 0.000 0.216 142 A C 1.499 179.097 177.584 0.023 0.000 1.154 142 A CA 1.513 53.567 52.037 0.028 0.000 0.701 142 A CB -0.425 18.593 19.000 0.029 0.000 0.789 142 A HN 0.487 nan 8.150 nan 0.000 0.465 143 K N -2.341 118.074 120.400 0.024 0.000 2.374 143 K HA 0.390 4.721 4.320 0.018 0.000 0.202 143 K C 0.758 177.369 176.600 0.018 0.000 1.040 143 K CA 0.597 56.895 56.287 0.020 0.000 1.085 143 K CB 0.027 32.538 32.500 0.019 0.000 0.873 143 K HN 0.779 nan 8.250 nan 0.000 0.539 144 G N 1.604 110.417 108.800 0.021 0.000 2.141 144 G HA2 -0.144 3.827 3.960 0.018 0.000 0.195 144 G HA3 -0.144 3.827 3.960 0.018 0.000 0.195 144 G C -0.748 174.166 174.900 0.023 0.000 1.012 144 G CA -0.391 44.721 45.100 0.020 0.000 0.696 144 G HN 0.156 nan 8.290 nan 0.000 0.508 145 K N 0.965 121.383 120.400 0.030 0.000 2.565 145 K HA 0.570 4.901 4.320 0.018 0.000 0.249 145 K C 0.477 177.109 176.600 0.052 0.000 0.958 145 K CA 0.004 56.312 56.287 0.035 0.000 0.806 145 K CB 1.780 34.295 32.500 0.025 0.000 1.194 145 K HN 0.579 nan 8.250 nan 0.000 0.434 146 S N 0.679 116.417 115.700 0.065 0.000 2.617 146 S HA 0.436 4.916 4.470 0.018 0.000 0.259 146 S C 1.158 175.822 174.600 0.108 0.000 1.301 146 S CA 0.050 58.303 58.200 0.089 0.000 0.984 146 S CB 1.307 64.565 63.200 0.096 0.000 0.954 146 S HN 0.584 nan 8.310 nan 0.000 0.572 147 A N 0.431 123.328 122.820 0.129 0.000 1.859 147 A HA 0.486 4.817 4.320 0.018 0.000 0.212 147 A C 0.543 178.223 177.584 0.160 0.000 1.238 147 A CA 0.727 52.844 52.037 0.132 0.000 0.613 147 A CB -0.708 18.370 19.000 0.130 0.000 0.904 147 A HN 0.977 nan 8.150 nan 0.000 0.457 148 L N -1.338 119.996 121.223 0.186 0.000 2.409 148 L HA 0.790 5.141 4.340 0.018 0.000 0.262 148 L C -1.187 175.858 176.870 0.290 0.000 0.992 148 L CA -0.309 54.666 54.840 0.226 0.000 0.817 148 L CB 1.909 44.084 42.059 0.192 0.000 1.350 148 L HN 0.418 nan 8.230 nan 0.000 0.411 149 M N 4.979 124.783 119.600 0.340 0.000 2.365 149 M HA 0.632 5.123 4.480 0.018 0.000 0.287 149 M C -1.683 174.892 176.300 0.459 0.000 1.154 149 M CA -0.367 55.143 55.300 0.351 0.000 0.941 149 M CB 2.275 34.998 32.600 0.205 0.000 1.704 149 M HN 0.613 nan 8.290 nan 0.000 0.479 150 F N -0.055 119.934 119.950 0.065 0.000 2.773 150 F HA 0.518 5.056 4.527 0.018 0.000 0.314 150 F C -0.977 174.814 175.800 -0.015 0.000 1.160 150 F CA -1.535 56.501 58.000 0.060 0.000 0.920 150 F CB 0.618 39.739 39.000 0.201 0.000 1.323 150 F HN 0.497 nan 8.300 nan 0.000 0.457 151 N N 1.862 120.450 118.700 -0.186 0.000 2.406 151 N HA 0.161 4.912 4.740 0.018 0.000 0.274 151 N C 0.305 175.550 175.510 -0.441 0.000 1.249 151 N CA 0.084 52.870 53.050 -0.441 0.000 0.951 151 N CB 0.284 38.335 38.487 -0.727 0.000 1.241 151 N HN 0.791 nan 8.380 nan 0.000 0.485 152 L N 1.908 122.880 121.223 -0.419 0.000 2.375 152 L HA 0.037 4.388 4.340 0.018 0.000 0.215 152 L C 1.833 178.620 176.870 -0.137 0.000 1.108 152 L CA 0.194 54.842 54.840 -0.320 0.000 0.830 152 L CB -0.216 41.632 42.059 -0.352 0.000 0.959 152 L HN 0.422 nan 8.230 nan 0.000 0.457 153 Q N 0.446 120.166 119.800 -0.134 0.000 2.368 153 Q HA -0.029 4.322 4.340 0.018 0.000 0.210 153 Q C 0.363 176.345 176.000 -0.030 0.000 0.982 153 Q CA 1.014 56.775 55.803 -0.070 0.000 0.884 153 Q CB -0.055 28.641 28.738 -0.071 0.000 0.933 153 Q HN 0.454 nan 8.270 nan 0.000 0.460 154 E N -0.177 120.003 120.200 -0.034 0.000 2.195 154 E HA 0.181 4.541 4.350 0.018 0.000 0.271 154 E C -1.828 174.917 176.600 0.241 0.000 0.923 154 E CA -2.095 54.350 56.400 0.075 0.000 0.790 154 E CB 1.717 31.454 29.700 0.061 0.000 1.155 154 E HN -0.147 nan 8.360 nan 0.000 0.402 155 P HA -0.095 nan 4.420 nan 0.000 0.220 155 P C 1.298 179.004 177.300 0.676 0.000 1.152 155 P CA 0.709 64.090 63.100 0.469 0.000 0.812 155 P CB -0.009 31.991 31.700 0.499 0.000 0.792 156 Y N -0.498 120.075 120.300 0.455 0.000 2.348 156 Y HA -0.227 4.334 4.550 0.018 0.000 0.285 156 Y C 1.492 177.718 175.900 0.543 0.000 1.173 156 Y CA 1.533 59.912 58.100 0.465 0.000 1.263 156 Y CB -0.667 37.924 38.460 0.219 0.000 0.974 156 Y HN -0.171 nan 8.280 nan 0.000 0.547 157 F N -1.468 118.737 119.950 0.424 0.000 2.437 157 F HA 0.021 4.559 4.527 0.018 0.000 0.288 157 F C 2.395 178.429 175.800 0.390 0.000 1.085 157 F CA 1.351 59.588 58.000 0.395 0.000 1.430 157 F CB -0.902 38.417 39.000 0.532 0.000 1.120 157 F HN -0.027 nan 8.300 nan 0.000 0.556 158 T N -2.858 112.065 114.554 0.615 0.000 3.144 158 T HA -0.099 4.261 4.350 0.018 0.000 0.249 158 T C 1.713 176.589 174.700 0.293 0.000 1.089 158 T CA -0.151 62.198 62.100 0.416 0.000 0.989 158 T CB -0.687 68.391 68.868 0.351 0.000 0.992 158 T HN 0.483 nan 8.240 nan 0.000 0.540 159 W N 2.461 123.870 121.300 0.181 0.000 2.418 159 W HA 0.005 4.676 4.660 0.018 0.000 0.292 159 W C -1.790 174.737 176.519 0.014 0.000 1.213 159 W CA 0.181 57.612 57.345 0.144 0.000 1.283 159 W CB -0.629 29.021 29.460 0.317 0.000 1.119 159 W HN 0.273 nan 8.180 nan 0.000 0.542 160 P HA -0.216 nan 4.420 nan 0.000 0.215 160 P C 1.500 178.601 177.300 -0.331 0.000 1.153 160 P CA 1.360 64.365 63.100 -0.158 0.000 0.853 160 P CB -0.431 31.293 31.700 0.040 0.000 0.788 161 L N -1.612 119.329 121.223 -0.469 0.000 2.675 161 L HA 0.027 4.378 4.340 0.018 0.000 0.239 161 L C 1.171 177.594 176.870 -0.745 0.000 1.151 161 L CA 1.239 55.586 54.840 -0.821 0.000 0.905 161 L CB -1.020 40.396 42.059 -1.072 0.000 1.057 161 L HN -0.092 nan 8.230 nan 0.000 0.435 162 I N -1.680 118.502 120.570 -0.646 0.000 3.739 162 I HA 0.214 4.395 4.170 0.018 0.000 0.272 162 I C 2.147 177.903 176.117 -0.602 0.000 1.167 162 I CA 0.973 61.892 61.300 -0.635 0.000 1.386 162 I CB -1.435 36.116 38.000 -0.748 0.000 1.490 162 I HN 0.136 nan 8.210 nan 0.000 0.452 163 A N 1.278 123.590 122.820 -0.847 0.000 2.172 163 A HA 0.099 4.430 4.320 0.018 0.000 0.216 163 A C 2.420 179.864 177.584 -0.233 0.000 1.154 163 A CA 1.405 53.122 52.037 -0.534 0.000 0.701 163 A CB -0.556 18.075 19.000 -0.616 0.000 0.789 163 A HN 0.365 nan 8.150 nan 0.000 0.465 164 A N 0.030 122.737 122.820 -0.188 0.000 1.903 164 A HA -0.179 4.152 4.320 0.018 0.000 0.219 164 A C 1.205 178.847 177.584 0.096 0.000 1.191 164 A CA 1.904 53.955 52.037 0.023 0.000 0.638 164 A CB -0.328 18.766 19.000 0.156 0.000 0.823 164 A HN 0.477 nan 8.150 nan 0.000 0.451 165 D N -2.600 117.879 120.400 0.133 0.000 2.462 165 D HA 0.441 5.092 4.640 0.018 0.000 0.249 165 D C 0.755 177.089 176.300 0.056 0.000 1.117 165 D CA 0.465 54.534 54.000 0.116 0.000 0.900 165 D CB 0.015 40.938 40.800 0.206 0.000 1.039 165 D HN 0.644 nan 8.370 nan 0.000 0.516 166 G N 2.616 111.442 108.800 0.043 0.000 2.189 166 G HA2 -0.207 3.764 3.960 0.018 0.000 0.267 166 G HA3 -0.207 3.764 3.960 0.018 0.000 0.267 166 G C 0.742 175.722 174.900 0.133 0.000 0.975 166 G CA 0.053 45.203 45.100 0.084 0.000 0.644 166 G HN 0.846 nan 8.290 nan 0.000 0.537 167 G N 0.115 108.921 108.800 0.010 0.000 2.380 167 G HA2 0.689 4.660 3.960 0.018 0.000 0.262 167 G HA3 0.689 4.660 3.960 0.018 0.000 0.262 167 G C -0.328 174.639 174.900 0.113 0.000 1.243 167 G CA 0.269 45.337 45.100 -0.053 0.000 0.865 167 G HN 1.430 nan 8.290 nan 0.000 0.513 168 Y N -0.580 119.780 120.300 0.101 0.000 2.615 168 Y HA 0.756 5.316 4.550 0.018 0.000 0.341 168 Y C 0.616 176.629 175.900 0.188 0.000 1.089 168 Y CA -0.890 57.323 58.100 0.189 0.000 1.049 168 Y CB 1.207 39.729 38.460 0.103 0.000 1.296 168 Y HN 0.562 nan 8.280 nan 0.000 0.470 169 A N 0.991 123.907 122.820 0.161 0.000 1.881 169 A HA 0.467 4.798 4.320 0.018 0.000 0.210 169 A C -0.536 176.611 177.584 -0.730 0.000 1.239 169 A CA 0.708 52.417 52.037 -0.547 0.000 0.629 169 A CB -0.141 18.331 19.000 -0.881 0.000 0.906 169 A HN 0.568 nan 8.150 nan 0.000 0.460 170 F N -0.156 119.849 119.950 0.092 0.000 2.557 170 F HA 0.401 4.940 4.527 0.019 0.000 0.316 170 F C -0.058 176.025 175.800 0.472 0.000 1.141 170 F CA -0.770 57.361 58.000 0.218 0.000 0.922 170 F CB 1.785 40.769 39.000 -0.026 0.000 1.194 170 F HN -0.033 nan 8.300 nan 0.000 0.443 171 K N 2.106 122.874 120.400 0.613 0.000 2.368 171 K HA 0.102 4.433 4.320 0.018 0.000 0.282 171 K C -1.219 175.607 176.600 0.377 0.000 1.035 171 K CA -0.269 56.223 56.287 0.343 0.000 0.973 171 K CB 0.521 33.136 32.500 0.192 0.000 0.957 171 K HN 0.625 nan 8.250 nan 0.000 0.474 172 Y N 4.510 124.829 120.300 0.033 0.000 2.751 172 Y HA 0.166 4.727 4.550 0.018 0.000 0.333 172 Y C -0.813 175.000 175.900 -0.144 0.000 1.122 172 Y CA -0.720 57.251 58.100 -0.215 0.000 1.367 172 Y CB 0.187 38.461 38.460 -0.309 0.000 1.242 172 Y HN 0.541 nan 8.280 nan 0.000 0.505 173 E N 3.000 123.069 120.200 -0.219 0.000 2.179 173 E HA 0.190 4.551 4.350 0.018 0.000 0.275 173 E C 0.340 176.738 176.600 -0.337 0.000 0.945 173 E CA -0.628 55.631 56.400 -0.234 0.000 0.792 173 E CB 1.232 30.882 29.700 -0.083 0.000 1.125 173 E HN 0.624 nan 8.360 nan 0.000 0.397 174 N N 1.722 120.236 118.700 -0.309 0.000 2.900 174 N HA -0.252 4.499 4.740 0.018 0.000 0.240 174 N C 0.681 175.971 175.510 -0.367 0.000 0.953 174 N CA 1.896 54.786 53.050 -0.265 0.000 0.950 174 N CB -0.934 37.456 38.487 -0.162 0.000 1.102 174 N HN 0.890 nan 8.380 nan 0.000 0.593 175 G N -2.255 106.103 108.800 -0.737 0.000 2.176 175 G HA2 -0.305 3.666 3.960 0.018 0.000 0.253 175 G HA3 -0.305 3.666 3.960 0.018 0.000 0.253 175 G C 0.014 174.634 174.900 -0.467 0.000 0.979 175 G CA 0.909 45.526 45.100 -0.806 0.000 0.641 175 G HN 0.517 nan 8.290 nan 0.000 0.530 176 K N -0.936 119.229 120.400 -0.393 0.000 2.280 176 K HA 0.718 5.049 4.320 0.018 0.000 0.234 176 K C -1.053 175.554 176.600 0.011 0.000 1.028 176 K CA -0.989 55.272 56.287 -0.044 0.000 0.882 176 K CB 0.969 33.456 32.500 -0.021 0.000 1.194 176 K HN 0.044 nan 8.250 nan 0.000 0.458 177 Y N 0.534 120.954 120.300 0.199 0.000 2.335 177 Y HA 0.143 4.704 4.550 0.017 0.000 0.338 177 Y C -0.067 175.907 175.900 0.122 0.000 0.977 177 Y CA -0.947 57.267 58.100 0.190 0.000 1.114 177 Y CB 1.365 39.868 38.460 0.072 0.000 1.182 177 Y HN 0.413 nan 8.280 nan 0.000 0.463 178 D N 4.293 124.913 120.400 0.368 0.000 2.316 178 D HA 0.123 4.774 4.640 0.018 0.000 0.245 178 D C 1.150 177.645 176.300 0.324 0.000 1.171 178 D CA -0.096 54.065 54.000 0.268 0.000 0.856 178 D CB 0.800 41.734 40.800 0.223 0.000 1.090 178 D HN 0.643 nan 8.370 nan 0.000 0.476 179 I N 2.138 122.847 120.570 0.230 0.000 2.163 179 I HA -0.155 4.026 4.170 0.018 0.000 0.240 179 I C 1.570 177.855 176.117 0.280 0.000 1.081 179 I CA 0.659 62.106 61.300 0.245 0.000 1.353 179 I CB -0.208 37.874 38.000 0.137 0.000 1.054 179 I HN 0.065 nan 8.210 nan 0.000 0.407 180 K N 0.748 121.257 120.400 0.182 0.000 2.288 180 K HA -0.052 4.279 4.320 0.018 0.000 0.201 180 K C 0.484 177.158 176.600 0.123 0.000 1.048 180 K CA 0.605 56.972 56.287 0.133 0.000 0.956 180 K CB -0.747 31.815 32.500 0.105 0.000 0.746 180 K HN 0.410 nan 8.250 nan 0.000 0.461 181 D N 2.009 122.511 120.400 0.171 0.000 2.489 181 D HA 0.024 4.675 4.640 0.018 0.000 0.237 181 D C -1.010 175.350 176.300 0.100 0.000 1.212 181 D CA 0.048 54.151 54.000 0.171 0.000 1.058 181 D CB -0.091 40.852 40.800 0.237 0.000 1.098 181 D HN -0.263 nan 8.370 nan 0.000 0.509 182 V N 2.112 121.984 119.914 -0.070 0.000 2.370 182 V HA 0.427 4.558 4.120 0.018 0.000 0.283 182 V C 1.427 177.261 176.094 -0.434 0.000 1.023 182 V CA -0.844 61.257 62.300 -0.332 0.000 0.857 182 V CB 1.748 33.399 31.823 -0.287 0.000 0.985 182 V HN 0.451 nan 8.190 nan 0.000 0.443 183 G N 2.500 110.777 108.800 -0.871 0.000 3.440 183 G HA2 0.184 4.155 3.960 0.018 0.000 0.263 183 G HA3 0.184 4.155 3.960 0.018 0.000 0.263 183 G C 1.014 175.592 174.900 -0.536 0.000 1.236 183 G CA 0.609 44.920 45.100 -1.314 0.000 0.927 183 G HN 0.823 nan 8.290 nan 0.000 0.530 184 V N -1.862 117.899 119.914 -0.256 0.000 2.951 184 V HA 0.042 4.173 4.120 0.018 0.000 0.255 184 V C 1.622 177.693 176.094 -0.039 0.000 1.088 184 V CA 1.566 63.845 62.300 -0.035 0.000 1.109 184 V CB 0.196 32.035 31.823 0.027 0.000 0.724 184 V HN 0.312 nan 8.190 nan 0.000 0.471 185 D N 0.947 121.302 120.400 -0.074 0.000 2.398 185 D HA 0.042 4.693 4.640 0.018 0.000 0.210 185 D C 0.673 176.960 176.300 -0.021 0.000 1.094 185 D CA 0.081 54.061 54.000 -0.033 0.000 0.839 185 D CB -0.720 40.066 40.800 -0.024 0.000 0.963 185 D HN 0.697 nan 8.370 nan 0.000 0.506 186 N N 0.787 119.466 118.700 -0.036 0.000 2.288 186 N HA 0.186 4.937 4.740 0.018 0.000 0.237 186 N C 1.168 176.689 175.510 0.018 0.000 1.311 186 N CA 0.160 53.215 53.050 0.008 0.000 0.909 186 N CB 0.442 38.957 38.487 0.048 0.000 1.167 186 N HN -0.065 nan 8.380 nan 0.000 0.476 187 A N -0.686 122.153 122.820 0.033 0.000 2.121 187 A HA 0.071 4.402 4.320 0.018 0.000 0.218 187 A C 1.973 179.581 177.584 0.039 0.000 1.154 187 A CA 1.354 53.411 52.037 0.033 0.000 0.679 187 A CB -1.506 17.513 19.000 0.033 0.000 0.795 187 A HN 0.812 nan 8.150 nan 0.000 0.458 188 G N -0.010 108.816 108.800 0.043 0.000 2.484 188 G HA2 -0.029 3.941 3.960 0.018 0.000 0.215 188 G HA3 -0.029 3.941 3.960 0.018 0.000 0.215 188 G C 1.818 176.722 174.900 0.007 0.000 1.219 188 G CA 1.540 46.665 45.100 0.042 0.000 0.791 188 G HN 0.744 nan 8.290 nan 0.000 0.550 189 A N 1.043 123.844 122.820 -0.031 0.000 1.859 189 A HA -0.129 4.201 4.320 0.018 0.000 0.217 189 A C 2.298 179.862 177.584 -0.033 0.000 1.198 189 A CA 2.385 54.382 52.037 -0.067 0.000 0.629 189 A CB -0.635 18.348 19.000 -0.030 0.000 0.830 189 A HN 0.404 nan 8.150 nan 0.000 0.446 190 K N -0.424 119.977 120.400 0.000 0.000 2.052 190 K HA -0.247 4.084 4.320 0.018 0.000 0.215 190 K C 2.325 178.950 176.600 0.041 0.000 1.053 190 K CA 1.566 57.864 56.287 0.018 0.000 0.934 190 K CB -0.512 32.002 32.500 0.025 0.000 0.717 190 K HN 0.494 nan 8.250 nan 0.000 0.450 191 A N 1.280 124.142 122.820 0.070 0.000 1.865 191 A HA -0.142 4.189 4.320 0.018 0.000 0.217 191 A C 2.503 180.215 177.584 0.213 0.000 1.191 191 A CA 2.173 54.298 52.037 0.147 0.000 0.623 191 A CB -1.484 17.613 19.000 0.162 0.000 0.826 191 A HN 0.466 nan 8.150 nan 0.000 0.444 192 G N -0.193 108.657 108.800 0.082 0.000 2.480 192 G HA2 -0.197 3.774 3.960 0.018 0.000 0.216 192 G HA3 -0.197 3.774 3.960 0.018 0.000 0.216 192 G C 1.519 176.237 174.900 -0.304 0.000 1.200 192 G CA 1.357 46.236 45.100 -0.368 0.000 0.782 192 G HN 0.621 nan 8.290 nan 0.000 0.554 193 L N 0.998 122.122 121.223 -0.164 0.000 2.042 193 L HA -0.029 4.322 4.340 0.018 0.000 0.210 193 L C 2.841 179.688 176.870 -0.038 0.000 1.076 193 L CA 2.791 57.567 54.840 -0.107 0.000 0.749 193 L CB -1.121 40.909 42.059 -0.048 0.000 0.893 193 L HN 0.213 nan 8.230 nan 0.000 0.432 194 T N -0.244 114.328 114.554 0.030 0.000 2.720 194 T HA -0.233 4.127 4.350 0.018 0.000 0.268 194 T C 1.618 176.403 174.700 0.142 0.000 1.037 194 T CA 1.855 64.003 62.100 0.080 0.000 1.144 194 T CB -0.602 68.328 68.868 0.104 0.000 0.864 194 T HN 0.414 nan 8.240 nan 0.000 0.444 195 F N 1.953 121.911 119.950 0.013 0.000 2.134 195 F HA -0.027 4.511 4.527 0.018 0.000 0.299 195 F C 1.943 177.734 175.800 -0.014 0.000 1.097 195 F CA 0.526 58.550 58.000 0.041 0.000 1.264 195 F CB -0.868 38.218 39.000 0.142 0.000 1.001 195 F HN 0.046 nan 8.300 nan 0.000 0.479 196 L N 0.303 121.377 121.223 -0.248 0.000 1.970 196 L HA -0.160 4.191 4.340 0.018 0.000 0.212 196 L C 2.392 179.161 176.870 -0.167 0.000 1.071 196 L CA 1.937 56.592 54.840 -0.309 0.000 0.751 196 L CB -1.408 40.517 42.059 -0.224 0.000 0.889 196 L HN 0.050 nan 8.230 nan 0.000 0.432 197 V N 0.401 120.267 119.914 -0.080 0.000 2.317 197 V HA -0.371 3.759 4.120 0.018 0.000 0.251 197 V C 2.306 178.390 176.094 -0.017 0.000 1.065 197 V CA 2.143 64.424 62.300 -0.032 0.000 1.049 197 V CB -1.022 30.799 31.823 -0.003 0.000 0.651 197 V HN 0.469 nan 8.190 nan 0.000 0.450 198 D N -0.076 120.320 120.400 -0.007 0.000 2.144 198 D HA -0.085 4.565 4.640 0.018 0.000 0.200 198 D C 2.083 178.401 176.300 0.029 0.000 0.978 198 D CA 0.929 54.953 54.000 0.040 0.000 0.833 198 D CB -0.320 40.555 40.800 0.124 0.000 0.961 198 D HN 0.368 nan 8.370 nan 0.000 0.470 199 L N 0.327 121.492 121.223 -0.097 0.000 2.127 199 L HA -0.157 4.193 4.340 0.018 0.000 0.211 199 L C 2.078 178.998 176.870 0.083 0.000 1.089 199 L CA 0.522 55.344 54.840 -0.031 0.000 0.757 199 L CB -0.346 41.594 42.059 -0.198 0.000 0.899 199 L HN 0.095 nan 8.230 nan 0.000 0.434 200 I N 0.108 120.690 120.570 0.021 0.000 2.130 200 I HA -0.204 3.977 4.170 0.018 0.000 0.234 200 I C 2.471 178.600 176.117 0.020 0.000 1.067 200 I CA 1.420 62.731 61.300 0.020 0.000 1.339 200 I CB -1.013 36.983 38.000 -0.007 0.000 1.073 200 I HN 0.226 nan 8.210 nan 0.000 0.405 201 K N 0.831 121.242 120.400 0.019 0.000 2.160 201 K HA -0.204 4.126 4.320 0.018 0.000 0.206 201 K C 1.730 178.337 176.600 0.011 0.000 1.047 201 K CA 1.587 57.883 56.287 0.014 0.000 0.930 201 K CB -0.384 32.129 32.500 0.021 0.000 0.720 201 K HN 0.400 nan 8.250 nan 0.000 0.450 202 N N 0.360 119.083 118.700 0.038 0.000 2.381 202 N HA -0.117 4.634 4.740 0.018 0.000 0.182 202 N C 0.285 175.700 175.510 -0.157 0.000 1.025 202 N CA 0.621 53.676 53.050 0.007 0.000 0.888 202 N CB 0.129 38.740 38.487 0.206 0.000 0.965 202 N HN 0.096 nan 8.380 nan 0.000 0.438 203 K N -1.403 118.934 120.400 -0.105 0.000 3.425 203 K HA -0.177 4.154 4.320 0.018 0.000 0.288 203 K C -0.147 176.364 176.600 -0.150 0.000 1.373 203 K CA 0.244 56.457 56.287 -0.124 0.000 0.901 203 K CB -1.375 31.040 32.500 -0.141 0.000 1.490 203 K HN 0.414 nan 8.250 nan 0.000 0.484 204 H N -0.479 118.607 119.070 0.026 0.000 2.436 204 H HA 0.143 4.710 4.556 0.018 0.000 0.294 204 H C 0.935 176.293 175.328 0.050 0.000 1.048 204 H CA 1.150 57.222 56.048 0.040 0.000 1.353 204 H CB 0.213 29.999 29.762 0.040 0.000 1.414 204 H HN 0.229 nan 8.280 nan 0.000 0.536 205 M N 0.079 119.762 119.600 0.138 0.000 2.550 205 M HA 0.201 4.691 4.480 0.018 0.000 0.292 205 M C -0.314 176.005 176.300 0.031 0.000 1.221 205 M CA -0.477 54.879 55.300 0.092 0.000 0.873 205 M CB 3.262 35.926 32.600 0.107 0.000 1.727 205 M HN -0.037 nan 8.290 nan 0.000 0.459 206 N N 0.329 119.035 118.700 0.009 0.000 2.479 206 N HA 0.441 5.191 4.740 0.018 0.000 0.285 206 N C 0.187 175.668 175.510 -0.048 0.000 1.075 206 N CA 0.097 53.138 53.050 -0.016 0.000 0.967 206 N CB 1.891 40.371 38.487 -0.012 0.000 1.137 206 N HN 0.829 nan 8.380 nan 0.000 0.472 207 A N 2.957 125.750 122.820 -0.046 0.000 2.119 207 A HA -0.037 4.294 4.320 0.018 0.000 0.216 207 A C 1.256 178.799 177.584 -0.069 0.000 1.152 207 A CA 0.859 52.859 52.037 -0.063 0.000 0.708 207 A CB 0.012 18.987 19.000 -0.042 0.000 0.805 207 A HN 0.730 nan 8.150 nan 0.000 0.460 208 D N 0.011 120.378 120.400 -0.054 0.000 2.123 208 D HA -0.014 4.637 4.640 0.018 0.000 0.200 208 D C 0.614 176.875 176.300 -0.065 0.000 0.976 208 D CA 0.945 54.915 54.000 -0.050 0.000 0.831 208 D CB -0.796 39.984 40.800 -0.033 0.000 0.974 208 D HN 0.201 nan 8.370 nan 0.000 0.469 209 T N 2.862 117.372 114.554 -0.073 0.000 2.718 209 T HA -0.015 4.346 4.350 0.018 0.000 0.265 209 T C 0.146 174.777 174.700 -0.115 0.000 1.014 209 T CA 0.434 62.485 62.100 -0.081 0.000 1.172 209 T CB 0.053 68.867 68.868 -0.090 0.000 1.007 209 T HN 0.220 nan 8.240 nan 0.000 0.500 210 D N 2.406 122.762 120.400 -0.073 0.000 2.621 210 D HA 0.114 4.765 4.640 0.018 0.000 0.255 210 D C 1.144 177.429 176.300 -0.026 0.000 1.122 210 D CA -0.911 53.047 54.000 -0.069 0.000 1.096 210 D CB 0.416 41.198 40.800 -0.029 0.000 1.282 210 D HN 0.346 nan 8.370 nan 0.000 0.619 211 Y N 1.063 121.282 120.300 -0.136 0.000 2.069 211 Y HA -0.334 4.227 4.550 0.018 0.000 0.278 211 Y C 2.714 178.617 175.900 0.005 0.000 1.175 211 Y CA 3.560 61.613 58.100 -0.078 0.000 1.134 211 Y CB -0.545 37.876 38.460 -0.066 0.000 0.965 211 Y HN 0.497 nan 8.280 nan 0.000 0.498 212 S N -0.153 115.717 115.700 0.284 0.000 2.348 212 S HA -0.251 4.230 4.470 0.018 0.000 0.221 212 S C 2.091 176.755 174.600 0.106 0.000 1.033 212 S CA 1.722 60.048 58.200 0.210 0.000 1.010 212 S CB -1.219 62.064 63.200 0.139 0.000 0.891 212 S HN 0.539 nan 8.310 nan 0.000 0.442 213 I N 2.577 123.185 120.570 0.063 0.000 2.163 213 I HA -0.218 3.963 4.170 0.018 0.000 0.243 213 I C 3.093 179.236 176.117 0.043 0.000 1.085 213 I CA 1.360 62.685 61.300 0.042 0.000 1.347 213 I CB -0.724 37.286 38.000 0.018 0.000 1.044 213 I HN 0.439 nan 8.210 nan 0.000 0.408 214 A N 0.220 123.051 122.820 0.017 0.000 1.873 214 A HA -0.261 4.070 4.320 0.018 0.000 0.215 214 A C 2.286 179.895 177.584 0.041 0.000 1.186 214 A CA 1.882 53.935 52.037 0.026 0.000 0.616 214 A CB -0.689 18.303 19.000 -0.013 0.000 0.823 214 A HN 0.512 nan 8.150 nan 0.000 0.442 215 E N 0.023 120.208 120.200 -0.025 0.000 2.021 215 E HA -0.190 4.171 4.350 0.018 0.000 0.200 215 E C 2.087 178.757 176.600 0.116 0.000 1.015 215 E CA 1.457 57.861 56.400 0.006 0.000 0.824 215 E CB -0.354 29.354 29.700 0.013 0.000 0.762 215 E HN 0.477 nan 8.360 nan 0.000 0.454 216 A N 0.754 123.637 122.820 0.106 0.000 2.070 216 A HA -0.065 4.266 4.320 0.018 0.000 0.220 216 A C 2.296 179.942 177.584 0.103 0.000 1.159 216 A CA 1.689 53.789 52.037 0.104 0.000 0.656 216 A CB -0.665 18.386 19.000 0.086 0.000 0.800 216 A HN 0.459 nan 8.150 nan 0.000 0.453 217 A N -1.479 121.408 122.820 0.112 0.000 1.969 217 A HA 0.013 4.344 4.320 0.018 0.000 0.218 217 A C 1.961 179.629 177.584 0.140 0.000 1.169 217 A CA 1.450 53.553 52.037 0.111 0.000 0.635 217 A CB -0.543 18.526 19.000 0.113 0.000 0.810 217 A HN 0.625 nan 8.150 nan 0.000 0.445 218 F N 0.894 120.865 119.950 0.035 0.000 2.270 218 F HA -0.025 4.513 4.527 0.018 0.000 0.295 218 F C 1.801 177.620 175.800 0.032 0.000 1.087 218 F CA 1.486 59.509 58.000 0.037 0.000 1.365 218 F CB -0.046 38.972 39.000 0.030 0.000 1.056 218 F HN 0.188 nan 8.300 nan 0.000 0.506 219 N N 0.565 119.368 118.700 0.172 0.000 2.309 219 N HA -0.115 4.636 4.740 0.018 0.000 0.182 219 N C 1.363 176.876 175.510 0.004 0.000 1.018 219 N CA 1.072 54.175 53.050 0.088 0.000 0.876 219 N CB -0.279 38.281 38.487 0.123 0.000 0.972 219 N HN 0.259 nan 8.380 nan 0.000 0.434 220 K N -0.397 120.005 120.400 0.004 0.000 2.486 220 K HA 0.164 4.495 4.320 0.018 0.000 0.194 220 K C 0.643 177.210 176.600 -0.054 0.000 1.033 220 K CA 0.396 56.676 56.287 -0.010 0.000 1.004 220 K CB 0.150 32.657 32.500 0.012 0.000 0.798 220 K HN 0.192 nan 8.250 nan 0.000 0.495 221 G N 1.582 110.307 108.800 -0.127 0.000 2.225 221 G HA2 -0.284 3.686 3.960 0.018 0.000 0.264 221 G HA3 -0.284 3.686 3.960 0.018 0.000 0.264 221 G C 0.292 175.127 174.900 -0.108 0.000 1.060 221 G CA 0.376 45.368 45.100 -0.181 0.000 0.833 221 G HN 0.448 nan 8.290 nan 0.000 0.498 222 E N -1.139 119.021 120.200 -0.066 0.000 2.276 222 E HA 0.111 4.472 4.350 0.018 0.000 0.193 222 E C 1.204 177.813 176.600 0.015 0.000 0.983 222 E CA 0.933 57.327 56.400 -0.010 0.000 0.861 222 E CB 0.498 30.210 29.700 0.020 0.000 0.817 222 E HN 0.373 nan 8.360 nan 0.000 0.485 223 T N -1.359 113.207 114.554 0.020 0.000 2.887 223 T HA 0.495 4.855 4.350 0.018 0.000 0.288 223 T C 0.540 175.292 174.700 0.087 0.000 1.021 223 T CA -0.117 62.046 62.100 0.105 0.000 1.000 223 T CB 1.748 70.751 68.868 0.225 0.000 1.034 223 T HN -0.005 nan 8.240 nan 0.000 0.467 224 A N 4.330 127.239 122.820 0.150 0.000 1.897 224 A HA 0.358 4.689 4.320 0.018 0.000 0.215 224 A C 0.969 178.789 177.584 0.392 0.000 1.181 224 A CA 0.896 53.037 52.037 0.174 0.000 0.620 224 A CB -0.224 18.862 19.000 0.144 0.000 0.821 224 A HN 0.763 nan 8.150 nan 0.000 0.443 225 M N -2.617 117.234 119.600 0.418 0.000 2.745 225 M HA 0.537 5.028 4.480 0.018 0.000 0.290 225 M C -1.230 175.218 176.300 0.247 0.000 1.262 225 M CA -0.400 55.145 55.300 0.408 0.000 0.795 225 M CB 2.603 35.312 32.600 0.182 0.000 1.758 225 M HN 0.006 nan 8.290 nan 0.000 0.461 226 T N 0.707 115.252 114.554 -0.015 0.000 2.893 226 T HA 0.486 4.847 4.350 0.018 0.000 0.337 226 T C -1.456 173.164 174.700 -0.133 0.000 1.587 226 T CA -0.679 61.353 62.100 -0.113 0.000 1.066 226 T CB 1.556 70.171 68.868 -0.421 0.000 1.414 226 T HN 0.479 nan 8.240 nan 0.000 0.488 227 I N 3.186 123.716 120.570 -0.068 0.000 2.330 227 I HA 0.528 4.709 4.170 0.018 0.000 0.289 227 I C -0.365 175.740 176.117 -0.019 0.000 1.001 227 I CA -0.494 60.756 61.300 -0.082 0.000 1.193 227 I CB 0.912 38.841 38.000 -0.119 0.000 1.345 227 I HN 0.405 nan 8.210 nan 0.000 0.461 228 N N 3.826 122.416 118.700 -0.183 0.000 2.446 228 N HA 0.355 5.105 4.740 0.018 0.000 0.272 228 N C -0.384 174.767 175.510 -0.600 0.000 1.127 228 N CA -0.267 52.622 53.050 -0.269 0.000 0.896 228 N CB 2.572 40.912 38.487 -0.245 0.000 1.658 228 N HN 0.630 nan 8.380 nan 0.000 0.483 229 G N 1.601 109.797 108.800 -1.007 0.000 2.583 229 G HA2 0.184 4.155 3.960 0.018 0.000 0.275 229 G HA3 0.184 4.155 3.960 0.018 0.000 0.275 229 G C -1.560 172.235 174.900 -1.841 0.000 1.342 229 G CA -0.551 43.623 45.100 -1.542 0.000 1.030 229 G HN 0.396 nan 8.290 nan 0.000 0.520 230 P HA -0.126 nan 4.420 nan 0.000 0.215 230 P C 1.614 178.165 177.300 -1.248 0.000 1.157 230 P CA 2.028 63.932 63.100 -1.993 0.000 0.868 230 P CB -0.161 31.008 31.700 -0.885 0.000 0.788 231 W N 0.712 121.750 121.300 -0.437 0.000 2.313 231 W HA -0.171 4.500 4.660 0.017 0.000 0.293 231 W C 1.937 178.366 176.519 -0.151 0.000 1.216 231 W CA 1.236 58.460 57.345 -0.202 0.000 1.223 231 W CB -2.188 27.198 29.460 -0.124 0.000 1.138 231 W HN -0.113 nan 8.180 nan 0.000 0.535 232 A N 0.120 122.646 122.820 -0.491 0.000 2.121 232 A HA -0.066 4.265 4.320 0.018 0.000 0.218 232 A C 1.711 179.241 177.584 -0.090 0.000 1.154 232 A CA 1.181 53.116 52.037 -0.171 0.000 0.679 232 A CB -1.183 17.627 19.000 -0.317 0.000 0.795 232 A HN 0.469 nan 8.150 nan 0.000 0.458 233 W N 0.058 121.272 121.300 -0.144 0.000 2.354 233 W HA -0.137 4.533 4.660 0.017 0.000 0.315 233 W C 2.865 179.338 176.519 -0.076 0.000 1.206 233 W CA 0.879 58.113 57.345 -0.185 0.000 1.290 233 W CB -1.503 27.913 29.460 -0.073 0.000 1.152 233 W HN 0.439 nan 8.180 nan 0.000 0.489 234 S N 0.820 116.664 115.700 0.240 0.000 2.399 234 S HA -0.316 4.165 4.470 0.018 0.000 0.235 234 S C 1.592 176.268 174.600 0.126 0.000 1.063 234 S CA 2.328 60.629 58.200 0.168 0.000 1.070 234 S CB -0.616 62.660 63.200 0.126 0.000 0.904 234 S HN 0.398 nan 8.310 nan 0.000 0.456 235 N N 0.515 119.282 118.700 0.112 0.000 2.149 235 N HA -0.013 4.738 4.740 0.018 0.000 0.188 235 N C 1.735 177.301 175.510 0.094 0.000 1.019 235 N CA 1.829 54.940 53.050 0.102 0.000 0.857 235 N CB -0.269 38.287 38.487 0.115 0.000 0.997 235 N HN 0.514 nan 8.380 nan 0.000 0.426 236 I N 0.427 121.034 120.570 0.061 0.000 2.406 236 I HA -0.144 4.037 4.170 0.018 0.000 0.249 236 I C 1.351 177.558 176.117 0.150 0.000 1.122 236 I CA 0.728 62.053 61.300 0.042 0.000 1.431 236 I CB -0.328 37.519 38.000 -0.255 0.000 1.087 236 I HN 0.051 nan 8.210 nan 0.000 0.424 237 D N 1.367 121.881 120.400 0.192 0.000 2.106 237 D HA -0.171 4.480 4.640 0.018 0.000 0.191 237 D C 2.220 178.604 176.300 0.139 0.000 0.997 237 D CA 2.076 56.207 54.000 0.218 0.000 0.834 237 D CB -0.525 40.388 40.800 0.187 0.000 0.956 237 D HN 0.282 nan 8.370 nan 0.000 0.448 238 T N 0.477 115.098 114.554 0.111 0.000 2.788 238 T HA -0.142 4.219 4.350 0.018 0.000 0.268 238 T C 2.099 176.846 174.700 0.079 0.000 1.044 238 T CA 1.708 63.858 62.100 0.085 0.000 1.139 238 T CB -0.340 68.573 68.868 0.075 0.000 0.867 238 T HN 0.238 nan 8.240 nan 0.000 0.454 239 S N 1.312 117.065 115.700 0.090 0.000 2.442 239 S HA -0.112 4.369 4.470 0.018 0.000 0.236 239 S C 1.092 175.733 174.600 0.069 0.000 1.007 239 S CA 1.109 59.356 58.200 0.078 0.000 0.965 239 S CB -0.518 62.734 63.200 0.088 0.000 0.773 239 S HN 0.582 nan 8.310 nan 0.000 0.504 240 K N -0.652 119.801 120.400 0.087 0.000 3.391 240 K HA -0.106 4.225 4.320 0.018 0.000 0.307 240 K C -0.859 175.777 176.600 0.059 0.000 1.304 240 K CA 0.637 56.965 56.287 0.068 0.000 0.904 240 K CB -2.218 30.307 32.500 0.041 0.000 1.293 240 K HN 0.386 nan 8.250 nan 0.000 0.470 241 V N 1.632 121.597 119.914 0.085 0.000 2.439 241 V HA 0.150 4.280 4.120 0.018 0.000 0.282 241 V C 0.498 176.664 176.094 0.120 0.000 1.039 241 V CA -0.770 61.562 62.300 0.053 0.000 0.913 241 V CB 1.518 33.333 31.823 -0.014 0.000 0.983 241 V HN 0.155 nan 8.190 nan 0.000 0.460 242 N N 4.396 123.112 118.700 0.026 0.000 2.405 242 N HA 0.210 4.961 4.740 0.018 0.000 0.260 242 N C -0.854 174.632 175.510 -0.040 0.000 1.152 242 N CA -0.076 52.949 53.050 -0.042 0.000 0.948 242 N CB 0.088 38.522 38.487 -0.089 0.000 1.111 242 N HN 0.625 nan 8.380 nan 0.000 0.485 243 Y N 0.436 120.667 120.300 -0.116 0.000 2.549 243 Y HA 0.871 5.432 4.550 0.018 0.000 0.339 243 Y C 0.418 176.130 175.900 -0.312 0.000 1.053 243 Y CA -1.475 56.533 58.100 -0.154 0.000 1.105 243 Y CB 0.788 39.276 38.460 0.046 0.000 1.258 243 Y HN 0.310 nan 8.280 nan 0.000 0.478 244 G N 0.126 108.665 108.800 -0.434 0.000 2.511 244 G HA2 0.550 4.521 3.960 0.018 0.000 0.318 244 G HA3 0.550 4.521 3.960 0.018 0.000 0.318 244 G C -1.887 172.990 174.900 -0.039 0.000 1.210 244 G CA -1.198 43.629 45.100 -0.455 0.000 0.969 244 G HN 0.664 nan 8.290 nan 0.000 0.484 245 V N 1.357 121.318 119.914 0.078 0.000 2.250 245 V HA 0.329 4.459 4.120 0.018 0.000 0.268 245 V C 0.776 176.996 176.094 0.210 0.000 1.043 245 V CA -0.504 61.904 62.300 0.180 0.000 0.814 245 V CB 0.098 31.964 31.823 0.071 0.000 1.072 245 V HN 0.853 nan 8.190 nan 0.000 0.451 246 T N 2.983 117.723 114.554 0.310 0.000 2.833 246 T HA 0.564 4.925 4.350 0.018 0.000 0.292 246 T C 0.131 174.849 174.700 0.030 0.000 1.031 246 T CA -0.066 62.107 62.100 0.121 0.000 0.937 246 T CB 1.609 70.427 68.868 -0.083 0.000 1.256 246 T HN 0.612 nan 8.240 nan 0.000 0.551 247 V N 0.679 120.567 119.914 -0.043 0.000 2.713 247 V HA 0.575 4.706 4.120 0.018 0.000 0.307 247 V C 0.220 176.249 176.094 -0.109 0.000 1.052 247 V CA -1.137 61.132 62.300 -0.051 0.000 0.967 247 V CB 0.678 32.474 31.823 -0.044 0.000 1.019 247 V HN 0.791 nan 8.190 nan 0.000 0.459 248 L N 3.892 125.065 121.223 -0.084 0.000 2.525 248 L HA 0.250 4.600 4.340 0.018 0.000 0.278 248 L C -1.873 174.879 176.870 -0.197 0.000 1.218 248 L CA -1.039 53.726 54.840 -0.124 0.000 0.878 248 L CB 0.349 42.410 42.059 0.005 0.000 1.127 248 L HN 0.529 nan 8.230 nan 0.000 0.492 249 P HA 0.036 nan 4.420 nan 0.000 0.270 249 P C -0.433 176.781 177.300 -0.144 0.000 1.227 249 P CA -0.268 62.479 63.100 -0.589 0.000 0.788 249 P CB 0.439 31.279 31.700 -1.432 0.000 0.926 250 T N -1.531 113.019 114.554 -0.007 0.000 2.895 250 T HA 0.622 4.983 4.350 0.018 0.000 0.283 250 T C -1.176 173.789 174.700 0.441 0.000 1.014 250 T CA -0.635 61.599 62.100 0.222 0.000 1.037 250 T CB 0.392 69.310 68.868 0.083 0.000 1.006 250 T HN 0.186 nan 8.240 nan 0.000 0.468 251 F N 3.724 123.836 119.950 0.270 0.000 2.445 251 F HA 0.539 5.077 4.527 0.018 0.000 0.348 251 F C 0.571 176.394 175.800 0.038 0.000 1.125 251 F CA -0.994 57.129 58.000 0.204 0.000 0.983 251 F CB 1.060 40.109 39.000 0.082 0.000 1.198 251 F HN 1.007 nan 8.300 nan 0.000 0.436 252 K N 5.155 125.205 120.400 -0.582 0.000 3.244 252 K HA -0.184 4.147 4.320 0.018 0.000 0.270 252 K C 0.873 177.326 176.600 -0.245 0.000 1.016 252 K CA 0.879 56.839 56.287 -0.546 0.000 0.754 252 K CB -1.384 30.619 32.500 -0.829 0.000 1.326 252 K HN 1.674 nan 8.250 nan 0.000 0.465 253 G N -0.581 108.135 108.800 -0.140 0.000 2.328 253 G HA2 -0.382 3.589 3.960 0.018 0.000 0.256 253 G HA3 -0.382 3.589 3.960 0.018 0.000 0.256 253 G C 0.056 174.936 174.900 -0.033 0.000 1.014 253 G CA 0.894 45.948 45.100 -0.077 0.000 0.620 253 G HN 0.542 nan 8.290 nan 0.000 0.530 254 Q N 0.972 120.763 119.800 -0.015 0.000 2.215 254 Q HA 0.589 4.939 4.340 0.018 0.000 0.256 254 Q C -2.397 173.653 176.000 0.083 0.000 0.972 254 Q CA -1.976 53.843 55.803 0.027 0.000 0.889 254 Q CB 2.142 30.898 28.738 0.029 0.000 1.281 254 Q HN 0.281 nan 8.270 nan 0.000 0.456 255 P HA 0.123 nan 4.420 nan 0.000 0.279 255 P C -0.887 176.493 177.300 0.134 0.000 1.276 255 P CA -0.556 62.602 63.100 0.096 0.000 0.801 255 P CB 0.730 32.461 31.700 0.051 0.000 1.127 256 S N 0.142 115.944 115.700 0.171 0.000 2.549 256 S HA 0.117 4.598 4.470 0.018 0.000 0.283 256 S C 0.278 174.908 174.600 0.049 0.000 1.320 256 S CA -0.085 58.208 58.200 0.155 0.000 1.058 256 S CB -0.405 62.942 63.200 0.246 0.000 0.882 256 S HN 0.234 nan 8.310 nan 0.000 0.498 257 K N 3.638 124.020 120.400 -0.029 0.000 2.602 257 K HA 0.249 4.580 4.320 0.018 0.000 0.201 257 K C -2.650 173.914 176.600 -0.060 0.000 1.070 257 K CA -1.626 54.630 56.287 -0.052 0.000 1.026 257 K CB 0.819 33.261 32.500 -0.097 0.000 1.534 257 K HN 0.395 nan 8.250 nan 0.000 0.560 258 P HA 0.030 nan 4.420 nan 0.000 0.276 258 P C -0.255 177.146 177.300 0.168 0.000 1.230 258 P CA -0.256 62.897 63.100 0.088 0.000 0.776 258 P CB 0.482 32.200 31.700 0.029 0.000 0.888 259 F N 1.628 121.765 119.950 0.312 0.000 2.539 259 F HA 0.026 4.563 4.527 0.018 0.000 0.340 259 F C 1.013 176.977 175.800 0.273 0.000 1.185 259 F CA 0.479 58.679 58.000 0.333 0.000 1.333 259 F CB 0.311 39.565 39.000 0.423 0.000 1.152 259 F HN 0.031 nan 8.300 nan 0.000 0.602 260 V N 2.225 122.504 119.914 0.607 0.000 2.398 260 V HA 0.542 4.673 4.120 0.018 0.000 0.286 260 V C 0.371 176.796 176.094 0.551 0.000 1.026 260 V CA -0.671 61.913 62.300 0.472 0.000 0.868 260 V CB 1.138 33.202 31.823 0.403 0.000 0.982 260 V HN 0.856 nan 8.190 nan 0.000 0.443 261 G N 3.562 112.651 108.800 0.482 0.000 2.343 261 G HA2 0.543 4.513 3.960 0.018 0.000 0.319 261 G HA3 0.543 4.513 3.960 0.018 0.000 0.319 261 G C -0.833 174.273 174.900 0.343 0.000 1.126 261 G CA -0.350 45.009 45.100 0.432 0.000 0.889 261 G HN 0.551 nan 8.290 nan 0.000 0.457 262 V N 4.511 124.692 119.914 0.444 0.000 2.257 262 V HA 0.201 4.332 4.120 0.018 0.000 0.269 262 V C 0.645 176.802 176.094 0.105 0.000 1.040 262 V CA -0.723 61.669 62.300 0.155 0.000 0.813 262 V CB 0.915 32.648 31.823 -0.150 0.000 1.065 262 V HN 0.753 nan 8.190 nan 0.000 0.457 263 L N 4.693 125.933 121.223 0.029 0.000 2.700 263 L HA 0.039 4.390 4.340 0.018 0.000 0.276 263 L C 0.355 177.134 176.870 -0.152 0.000 1.200 263 L CA 1.079 55.888 54.840 -0.052 0.000 0.951 263 L CB 0.371 42.411 42.059 -0.031 0.000 1.226 263 L HN 0.731 nan 8.230 nan 0.000 0.489 264 S N 3.385 118.945 115.700 -0.233 0.000 2.599 264 S HA 0.837 5.318 4.470 0.018 0.000 0.294 264 S C -0.646 173.609 174.600 -0.574 0.000 1.094 264 S CA -0.507 57.399 58.200 -0.491 0.000 0.931 264 S CB 2.008 64.720 63.200 -0.813 0.000 1.093 264 S HN 0.761 nan 8.310 nan 0.000 0.488 265 A N 1.220 123.721 122.820 -0.531 0.000 2.363 265 A HA 0.745 5.076 4.320 0.018 0.000 0.296 265 A C 0.248 177.819 177.584 -0.021 0.000 1.237 265 A CA -0.596 51.214 52.037 -0.377 0.000 0.773 265 A CB 0.238 18.971 19.000 -0.446 0.000 1.153 265 A HN 0.917 nan 8.150 nan 0.000 0.473 266 G N 1.015 109.955 108.800 0.233 0.000 2.476 266 G HA2 0.567 4.538 3.960 0.018 0.000 0.286 266 G HA3 0.567 4.538 3.960 0.018 0.000 0.286 266 G C -0.394 174.641 174.900 0.225 0.000 1.177 266 G CA -0.504 44.773 45.100 0.295 0.000 0.870 266 G HN 0.679 nan 8.290 nan 0.000 0.528 267 I N 0.822 121.512 120.570 0.201 0.000 2.433 267 I HA 0.183 4.363 4.170 0.018 0.000 0.292 267 I C 0.098 176.313 176.117 0.162 0.000 1.001 267 I CA -0.697 60.706 61.300 0.172 0.000 1.119 267 I CB 1.972 40.073 38.000 0.169 0.000 1.289 267 I HN 0.472 nan 8.210 nan 0.000 0.438 268 N N 4.050 122.833 118.700 0.139 0.000 2.470 268 N HA 0.144 4.895 4.740 0.018 0.000 0.268 268 N C 0.897 176.441 175.510 0.056 0.000 1.136 268 N CA -0.014 53.111 53.050 0.126 0.000 0.961 268 N CB 1.616 40.111 38.487 0.013 0.000 1.067 268 N HN 0.821 nan 8.380 nan 0.000 0.468 269 A N 3.522 126.376 122.820 0.058 0.000 2.076 269 A HA -0.104 4.226 4.320 0.018 0.000 0.220 269 A C 1.757 179.338 177.584 -0.006 0.000 1.160 269 A CA 1.762 53.819 52.037 0.032 0.000 0.653 269 A CB -0.286 18.737 19.000 0.038 0.000 0.801 269 A HN 0.766 nan 8.150 nan 0.000 0.455 270 A N -0.965 121.828 122.820 -0.045 0.000 2.275 270 A HA 0.373 4.704 4.320 0.018 0.000 0.212 270 A C 1.284 178.825 177.584 -0.071 0.000 1.201 270 A CA 0.646 52.641 52.037 -0.071 0.000 0.843 270 A CB -0.354 18.575 19.000 -0.119 0.000 0.873 270 A HN 0.407 nan 8.150 nan 0.000 0.492 271 S N 1.007 116.672 115.700 -0.057 0.000 2.510 271 S HA 0.325 4.806 4.470 0.018 0.000 0.279 271 S C -1.670 172.912 174.600 -0.029 0.000 1.284 271 S CA -1.116 57.052 58.200 -0.054 0.000 1.059 271 S CB 0.756 63.932 63.200 -0.040 0.000 0.901 271 S HN 0.223 nan 8.310 nan 0.000 0.491 272 P HA 0.178 nan 4.420 nan 0.000 0.249 272 P C -0.362 176.935 177.300 -0.004 0.000 1.229 272 P CA 0.242 63.332 63.100 -0.017 0.000 0.788 272 P CB 0.032 31.719 31.700 -0.023 0.000 1.072 273 N N -0.000 118.696 118.700 -0.006 0.000 2.538 273 N HA 0.129 4.879 4.740 0.018 0.000 0.291 273 N C 0.839 176.366 175.510 0.027 0.000 1.323 273 N CA -0.164 52.891 53.050 0.009 0.000 0.934 273 N CB 0.396 38.877 38.487 -0.011 0.000 1.255 273 N HN 0.094 nan 8.380 nan 0.000 0.509 274 K N 0.810 121.232 120.400 0.036 0.000 1.991 274 K HA -0.090 4.241 4.320 0.018 0.000 0.212 274 K C 1.532 178.179 176.600 0.079 0.000 1.049 274 K CA 1.069 57.390 56.287 0.057 0.000 0.932 274 K CB 0.206 32.740 32.500 0.057 0.000 0.717 274 K HN 0.098 nan 8.250 nan 0.000 0.441 275 E N 0.868 121.115 120.200 0.078 0.000 2.097 275 E HA -0.212 4.149 4.350 0.018 0.000 0.196 275 E C 2.106 178.781 176.600 0.125 0.000 1.000 275 E CA 1.280 57.737 56.400 0.094 0.000 0.804 275 E CB -0.275 29.473 29.700 0.080 0.000 0.740 275 E HN 0.270 nan 8.360 nan 0.000 0.454 276 L N 0.457 121.758 121.223 0.131 0.000 2.131 276 L HA -0.175 4.175 4.340 0.018 0.000 0.210 276 L C 2.524 179.494 176.870 0.167 0.000 1.092 276 L CA 1.205 56.171 54.840 0.210 0.000 0.759 276 L CB -0.498 41.668 42.059 0.179 0.000 0.903 276 L HN 0.050 nan 8.230 nan 0.000 0.435 277 A N 0.026 122.895 122.820 0.081 0.000 1.877 277 A HA -0.260 4.071 4.320 0.018 0.000 0.216 277 A C 2.427 180.078 177.584 0.111 0.000 1.186 277 A CA 2.007 54.080 52.037 0.060 0.000 0.620 277 A CB -0.476 18.564 19.000 0.067 0.000 0.822 277 A HN 0.357 nan 8.150 nan 0.000 0.443 278 K N -0.071 120.394 120.400 0.108 0.000 2.009 278 K HA -0.228 4.103 4.320 0.018 0.000 0.210 278 K C 1.903 178.530 176.600 0.045 0.000 1.049 278 K CA 1.891 58.204 56.287 0.044 0.000 0.929 278 K CB -0.290 32.265 32.500 0.091 0.000 0.714 278 K HN 0.618 nan 8.250 nan 0.000 0.440 279 E N -0.349 119.958 120.200 0.179 0.000 2.130 279 E HA -0.222 4.138 4.350 0.018 0.000 0.196 279 E C 1.875 178.760 176.600 0.474 0.000 0.998 279 E CA 1.384 57.955 56.400 0.285 0.000 0.806 279 E CB -0.247 29.669 29.700 0.361 0.000 0.738 279 E HN 0.344 nan 8.360 nan 0.000 0.459 280 F N 0.998 121.137 119.950 0.315 0.000 2.186 280 F HA -0.118 4.419 4.527 0.017 0.000 0.299 280 F C 1.800 177.673 175.800 0.122 0.000 1.090 280 F CA 1.196 59.301 58.000 0.175 0.000 1.307 280 F CB 0.067 38.838 39.000 -0.382 0.000 1.019 280 F HN -0.099 nan 8.300 nan 0.000 0.489 281 L N -0.491 120.729 121.223 -0.005 0.000 2.127 281 L HA -0.059 4.292 4.340 0.018 0.000 0.203 281 L C 2.293 179.005 176.870 -0.264 0.000 1.080 281 L CA 1.186 55.911 54.840 -0.191 0.000 0.768 281 L CB -0.590 41.241 42.059 -0.379 0.000 0.924 281 L HN 0.054 nan 8.230 nan 0.000 0.444 282 E N 0.002 119.998 120.200 -0.340 0.000 2.042 282 E HA -0.101 4.260 4.350 0.018 0.000 0.189 282 E C 1.873 178.361 176.600 -0.186 0.000 0.974 282 E CA 0.908 57.055 56.400 -0.422 0.000 0.806 282 E CB -0.012 29.207 29.700 -0.801 0.000 0.769 282 E HN 0.415 nan 8.360 nan 0.000 0.451 283 N N -0.020 118.595 118.700 -0.142 0.000 2.142 283 N HA -0.121 4.630 4.740 0.018 0.000 0.186 283 N C 1.371 176.672 175.510 -0.348 0.000 1.023 283 N CA 1.320 54.244 53.050 -0.209 0.000 0.852 283 N CB -0.199 38.165 38.487 -0.205 0.000 0.998 283 N HN 0.239 nan 8.380 nan 0.000 0.424 284 Y N -0.457 119.775 120.300 -0.115 0.000 2.472 284 Y HA 0.231 4.793 4.550 0.019 0.000 0.288 284 Y C 1.919 177.671 175.900 -0.247 0.000 1.154 284 Y CA -0.303 57.698 58.100 -0.166 0.000 1.238 284 Y CB -0.545 37.800 38.460 -0.192 0.000 1.287 284 Y HN -0.100 nan 8.280 nan 0.000 0.524 285 L N 0.406 121.485 121.223 -0.240 0.000 1.973 285 L HA 0.011 4.361 4.340 0.018 0.000 0.208 285 L C 0.758 177.598 176.870 -0.050 0.000 1.073 285 L CA 1.818 56.531 54.840 -0.211 0.000 0.746 285 L CB -0.780 41.133 42.059 -0.244 0.000 0.891 285 L HN 0.124 nan 8.230 nan 0.000 0.433 286 L N 1.643 122.861 121.223 -0.009 0.000 2.437 286 L HA 0.210 4.560 4.340 0.018 0.000 0.243 286 L C -0.204 176.740 176.870 0.123 0.000 1.346 286 L CA -0.046 54.854 54.840 0.100 0.000 1.233 286 L CB -1.274 40.932 42.059 0.246 0.000 1.436 286 L HN 0.457 nan 8.230 nan 0.000 0.416 287 T N -5.675 108.918 114.554 0.065 0.000 2.841 287 T HA 0.270 4.630 4.350 0.018 0.000 0.296 287 T C 0.426 175.178 174.700 0.086 0.000 1.166 287 T CA -0.832 61.310 62.100 0.069 0.000 1.007 287 T CB 1.835 70.710 68.868 0.012 0.000 1.253 287 T HN -0.036 nan 8.240 nan 0.000 0.511 288 D N 0.290 120.765 120.400 0.125 0.000 2.218 288 D HA -0.055 4.595 4.640 0.018 0.000 0.204 288 D C 1.936 178.358 176.300 0.204 0.000 0.976 288 D CA 1.645 55.783 54.000 0.230 0.000 0.853 288 D CB 0.092 41.017 40.800 0.209 0.000 0.939 288 D HN 0.884 nan 8.370 nan 0.000 0.481 289 E N -0.260 120.008 120.200 0.113 0.000 2.060 289 E HA -0.019 4.342 4.350 0.018 0.000 0.189 289 E C 2.260 178.897 176.600 0.062 0.000 0.974 289 E CA 1.026 57.482 56.400 0.094 0.000 0.808 289 E CB -0.724 29.020 29.700 0.074 0.000 0.768 289 E HN 0.131 nan 8.360 nan 0.000 0.453 290 G N 2.418 111.240 108.800 0.036 0.000 2.480 290 G HA2 -0.245 3.726 3.960 0.018 0.000 0.216 290 G HA3 -0.245 3.726 3.960 0.018 0.000 0.216 290 G C 1.709 176.597 174.900 -0.020 0.000 1.200 290 G CA 1.215 46.318 45.100 0.005 0.000 0.782 290 G HN 0.186 nan 8.290 nan 0.000 0.554 291 L N 0.347 121.537 121.223 -0.054 0.000 2.191 291 L HA -0.030 4.321 4.340 0.018 0.000 0.212 291 L C 2.645 179.364 176.870 -0.252 0.000 1.103 291 L CA 1.250 55.996 54.840 -0.158 0.000 0.769 291 L CB -0.481 41.432 42.059 -0.243 0.000 0.908 291 L HN 0.412 nan 8.230 nan 0.000 0.438 292 E N 0.856 120.975 120.200 -0.135 0.000 2.017 292 E HA -0.234 4.127 4.350 0.018 0.000 0.193 292 E C 2.296 178.909 176.600 0.022 0.000 0.997 292 E CA 1.388 57.792 56.400 0.006 0.000 0.804 292 E CB -0.001 29.817 29.700 0.197 0.000 0.757 292 E HN 0.416 nan 8.360 nan 0.000 0.448 293 A N 0.540 123.378 122.820 0.031 0.000 1.877 293 A HA -0.147 4.184 4.320 0.018 0.000 0.216 293 A C 2.450 180.038 177.584 0.007 0.000 1.186 293 A CA 1.565 53.621 52.037 0.031 0.000 0.620 293 A CB -0.872 18.152 19.000 0.039 0.000 0.822 293 A HN 0.247 nan 8.150 nan 0.000 0.443 294 V N 0.681 120.591 119.914 -0.007 0.000 2.380 294 V HA -0.299 3.832 4.120 0.018 0.000 0.251 294 V C 2.345 178.431 176.094 -0.013 0.000 1.063 294 V CA 2.467 64.759 62.300 -0.014 0.000 1.055 294 V CB -1.074 30.749 31.823 0.001 0.000 0.657 294 V HN 0.719 nan 8.190 nan 0.000 0.455 295 N N -0.404 118.284 118.700 -0.021 0.000 2.300 295 N HA -0.073 4.677 4.740 0.018 0.000 0.179 295 N C 1.778 177.322 175.510 0.056 0.000 1.016 295 N CA 0.813 53.869 53.050 0.010 0.000 0.876 295 N CB -0.056 38.406 38.487 -0.043 0.000 0.979 295 N HN 0.422 nan 8.380 nan 0.000 0.432 296 K N 0.030 120.462 120.400 0.053 0.000 2.057 296 K HA -0.157 4.173 4.320 0.018 0.000 0.207 296 K C 1.287 177.911 176.600 0.040 0.000 1.049 296 K CA 1.404 57.730 56.287 0.064 0.000 0.931 296 K CB -0.165 32.370 32.500 0.059 0.000 0.714 296 K HN 0.246 nan 8.250 nan 0.000 0.440 297 D N 0.636 121.036 120.400 0.001 0.000 2.077 297 D HA -0.094 4.557 4.640 0.018 0.000 0.193 297 D C 0.011 176.296 176.300 -0.025 0.000 0.989 297 D CA 1.375 55.346 54.000 -0.047 0.000 0.831 297 D CB 0.348 41.074 40.800 -0.125 0.000 0.979 297 D HN -0.174 nan 8.370 nan 0.000 0.449 298 K N 0.362 120.759 120.400 -0.006 0.000 2.656 298 K HA 0.322 4.653 4.320 0.018 0.000 0.241 298 K C -2.663 173.999 176.600 0.103 0.000 0.967 298 K CA -2.051 54.267 56.287 0.052 0.000 0.946 298 K CB 1.927 34.441 32.500 0.023 0.000 1.164 298 K HN 0.023 nan 8.250 nan 0.000 0.459 299 P HA -0.024 nan 4.420 nan 0.000 0.256 299 P C 0.532 177.920 177.300 0.146 0.000 1.173 299 P CA 0.172 63.389 63.100 0.195 0.000 0.768 299 P CB 0.396 32.314 31.700 0.363 0.000 0.758 300 L N 2.644 123.944 121.223 0.129 0.000 2.395 300 L HA 0.161 4.512 4.340 0.018 0.000 0.218 300 L C 1.725 178.658 176.870 0.106 0.000 1.130 300 L CA 1.432 56.348 54.840 0.126 0.000 0.826 300 L CB -0.881 41.235 42.059 0.095 0.000 0.941 300 L HN 0.716 nan 8.230 nan 0.000 0.451 301 G N -0.526 108.361 108.800 0.146 0.000 2.709 301 G HA2 -0.138 3.832 3.960 0.018 0.000 0.228 301 G HA3 -0.138 3.832 3.960 0.018 0.000 0.228 301 G C -0.248 174.765 174.900 0.189 0.000 1.215 301 G CA -0.340 44.874 45.100 0.191 0.000 1.003 301 G HN 0.427 nan 8.290 nan 0.000 0.584 302 A N 0.914 123.819 122.820 0.141 0.000 2.376 302 A HA 0.702 5.033 4.320 0.018 0.000 0.298 302 A C 1.030 178.671 177.584 0.096 0.000 1.271 302 A CA 0.669 52.770 52.037 0.106 0.000 0.926 302 A CB -0.306 18.724 19.000 0.049 0.000 1.141 302 A HN 2.257 nan 8.150 nan 0.000 0.539 303 V N 0.426 120.413 119.914 0.121 0.000 3.641 303 V HA 0.670 4.801 4.120 0.018 0.000 0.286 303 V C 1.041 177.220 176.094 0.142 0.000 1.027 303 V CA 0.323 62.688 62.300 0.109 0.000 1.032 303 V CB 1.050 32.925 31.823 0.086 0.000 1.238 303 V HN 1.121 nan 8.190 nan 0.000 0.439 304 A N 0.409 123.310 122.820 0.136 0.000 2.431 304 A HA 0.543 4.874 4.320 0.018 0.000 0.239 304 A C 0.492 178.200 177.584 0.206 0.000 1.230 304 A CA -0.010 52.139 52.037 0.187 0.000 0.928 304 A CB -0.249 18.786 19.000 0.059 0.000 1.006 304 A HN 0.837 nan 8.150 nan 0.000 0.520 305 L N 0.466 121.788 121.223 0.165 0.000 2.275 305 L HA 0.372 4.723 4.340 0.018 0.000 0.288 305 L C 1.001 177.959 176.870 0.145 0.000 1.046 305 L CA -0.108 54.801 54.840 0.115 0.000 0.805 305 L CB 0.935 43.060 42.059 0.110 0.000 1.193 305 L HN 0.226 nan 8.230 nan 0.000 0.426 306 K N 1.491 121.864 120.400 -0.044 0.000 2.026 306 K HA -0.152 4.179 4.320 0.018 0.000 0.208 306 K C 1.922 178.560 176.600 0.064 0.000 1.048 306 K CA 1.738 57.962 56.287 -0.107 0.000 0.929 306 K CB -0.169 32.083 32.500 -0.413 0.000 0.713 306 K HN 0.881 nan 8.250 nan 0.000 0.439 307 S N 1.067 116.798 115.700 0.051 0.000 2.365 307 S HA -0.269 4.212 4.470 0.018 0.000 0.221 307 S C 2.076 176.746 174.600 0.117 0.000 1.037 307 S CA 1.390 59.633 58.200 0.071 0.000 1.060 307 S CB -1.013 62.227 63.200 0.067 0.000 0.974 307 S HN 0.325 nan 8.310 nan 0.000 0.427 308 Y N 2.943 123.277 120.300 0.058 0.000 2.181 308 Y HA -0.139 4.421 4.550 0.017 0.000 0.288 308 Y C 2.648 178.599 175.900 0.085 0.000 1.146 308 Y CA 1.944 60.084 58.100 0.067 0.000 1.164 308 Y CB -0.726 37.778 38.460 0.072 0.000 0.982 308 Y HN 0.397 nan 8.280 nan 0.000 0.515 309 E N 0.853 121.265 120.200 0.353 0.000 2.113 309 E HA -0.309 4.052 4.350 0.018 0.000 0.210 309 E C 1.825 178.532 176.600 0.179 0.000 1.040 309 E CA 2.546 59.122 56.400 0.293 0.000 0.847 309 E CB -0.504 29.406 29.700 0.349 0.000 0.755 309 E HN 0.664 nan 8.360 nan 0.000 0.459 310 E N 0.064 120.342 120.200 0.130 0.000 2.077 310 E HA -0.198 4.163 4.350 0.018 0.000 0.193 310 E C 2.228 178.828 176.600 0.001 0.000 0.989 310 E CA 1.268 57.707 56.400 0.065 0.000 0.800 310 E CB -0.199 29.533 29.700 0.054 0.000 0.746 310 E HN 0.479 nan 8.360 nan 0.000 0.452 311 E N 0.308 120.466 120.200 -0.070 0.000 2.070 311 E HA -0.199 4.162 4.350 0.018 0.000 0.197 311 E C 1.419 177.941 176.600 -0.130 0.000 1.004 311 E CA 0.942 57.239 56.400 -0.172 0.000 0.805 311 E CB 0.016 29.472 29.700 -0.408 0.000 0.744 311 E HN 0.133 nan 8.360 nan 0.000 0.451 312 L N -0.345 120.837 121.223 -0.068 0.000 2.667 312 L HA 0.191 4.542 4.340 0.018 0.000 0.232 312 L C 1.546 178.455 176.870 0.066 0.000 1.138 312 L CA 0.110 54.972 54.840 0.037 0.000 0.921 312 L CB 0.501 42.668 42.059 0.180 0.000 1.180 312 L HN 0.003 nan 8.230 nan 0.000 0.487 313 A N -0.637 122.215 122.820 0.052 0.000 2.209 313 A HA -0.058 4.273 4.320 0.018 0.000 0.212 313 A C 1.604 179.199 177.584 0.020 0.000 1.158 313 A CA 0.883 52.949 52.037 0.048 0.000 0.742 313 A CB -0.322 18.708 19.000 0.050 0.000 0.790 313 A HN 0.337 nan 8.150 nan 0.000 0.472 314 K N 0.524 120.927 120.400 0.005 0.000 2.814 314 K HA 0.148 4.478 4.320 0.018 0.000 0.213 314 K C -1.049 175.537 176.600 -0.023 0.000 1.113 314 K CA -0.216 56.064 56.287 -0.011 0.000 1.145 314 K CB 0.157 32.647 32.500 -0.017 0.000 0.948 314 K HN 0.285 nan 8.250 nan 0.000 0.464 315 D N 0.549 120.938 120.400 -0.018 0.000 2.193 315 D HA 0.166 4.817 4.640 0.018 0.000 0.244 315 D C -1.813 174.442 176.300 -0.074 0.000 1.064 315 D CA -2.495 51.476 54.000 -0.049 0.000 0.845 315 D CB 1.792 42.572 40.800 -0.034 0.000 1.148 315 D HN -0.185 nan 8.370 nan 0.000 0.464 316 P HA -0.124 nan 4.420 nan 0.000 0.216 316 P C 0.981 178.191 177.300 -0.151 0.000 1.153 316 P CA 1.260 64.287 63.100 -0.121 0.000 0.858 316 P CB 0.315 31.922 31.700 -0.155 0.000 0.789 317 R N -0.516 119.817 120.500 -0.278 0.000 2.070 317 R HA -0.025 4.325 4.340 0.018 0.000 0.232 317 R C 2.357 178.566 176.300 -0.153 0.000 1.138 317 R CA 1.315 57.128 56.100 -0.478 0.000 0.936 317 R CB -1.082 28.533 30.300 -1.142 0.000 0.839 317 R HN 0.192 nan 8.270 nan 0.000 0.429 318 I N 0.805 121.353 120.570 -0.037 0.000 2.756 318 I HA -0.194 3.986 4.170 0.018 0.000 0.262 318 I C 2.371 178.538 176.117 0.083 0.000 1.225 318 I CA 0.685 62.070 61.300 0.143 0.000 1.472 318 I CB -0.387 37.697 38.000 0.140 0.000 1.094 318 I HN 0.236 nan 8.210 nan 0.000 0.454 319 A N 1.182 124.016 122.820 0.023 0.000 1.845 319 A HA -0.135 4.196 4.320 0.018 0.000 0.215 319 A C 2.511 180.111 177.584 0.027 0.000 1.195 319 A CA 1.894 53.938 52.037 0.011 0.000 0.616 319 A CB -0.850 18.142 19.000 -0.014 0.000 0.832 319 A HN 0.401 nan 8.150 nan 0.000 0.443 320 A N -1.687 121.158 122.820 0.040 0.000 2.119 320 A HA 0.100 4.431 4.320 0.018 0.000 0.216 320 A C 2.134 179.765 177.584 0.078 0.000 1.152 320 A CA 1.811 53.880 52.037 0.052 0.000 0.708 320 A CB -0.889 18.147 19.000 0.060 0.000 0.805 320 A HN 0.437 nan 8.150 nan 0.000 0.460 321 T N 0.050 114.679 114.554 0.125 0.000 2.668 321 T HA -0.133 4.228 4.350 0.018 0.000 0.262 321 T C 2.029 176.767 174.700 0.062 0.000 1.045 321 T CA 1.562 63.737 62.100 0.124 0.000 1.152 321 T CB -0.253 68.735 68.868 0.200 0.000 0.864 321 T HN 0.298 nan 8.240 nan 0.000 0.419 322 M N 1.223 120.849 119.600 0.043 0.000 2.106 322 M HA -0.129 4.361 4.480 0.018 0.000 0.259 322 M C 2.186 178.480 176.300 -0.011 0.000 1.068 322 M CA 1.713 57.008 55.300 -0.007 0.000 1.100 322 M CB -1.033 31.547 32.600 -0.033 0.000 1.351 322 M HN 0.410 nan 8.290 nan 0.000 0.404 323 E N -0.384 119.818 120.200 0.003 0.000 2.106 323 E HA -0.160 4.201 4.350 0.018 0.000 0.192 323 E C 1.730 178.336 176.600 0.010 0.000 0.984 323 E CA 0.798 57.198 56.400 0.000 0.000 0.806 323 E CB -0.150 29.551 29.700 0.002 0.000 0.750 323 E HN 0.511 nan 8.360 nan 0.000 0.458 324 N N 0.637 119.349 118.700 0.020 0.000 2.331 324 N HA -0.062 4.688 4.740 0.018 0.000 0.180 324 N C 1.628 177.161 175.510 0.039 0.000 1.019 324 N CA 0.945 54.011 53.050 0.025 0.000 0.881 324 N CB -0.056 38.444 38.487 0.023 0.000 0.972 324 N HN 0.106 nan 8.380 nan 0.000 0.435 325 A N 1.204 124.048 122.820 0.041 0.000 2.015 325 A HA -0.134 4.197 4.320 0.018 0.000 0.219 325 A C 2.067 179.691 177.584 0.066 0.000 1.163 325 A CA 1.041 53.117 52.037 0.066 0.000 0.646 325 A CB -0.209 18.817 19.000 0.044 0.000 0.806 325 A HN 0.342 nan 8.150 nan 0.000 0.448 326 Q N -0.407 119.412 119.800 0.032 0.000 2.250 326 Q HA 0.004 4.355 4.340 0.018 0.000 0.200 326 Q C 1.400 177.427 176.000 0.044 0.000 0.941 326 Q CA 0.892 56.714 55.803 0.033 0.000 0.872 326 Q CB -0.147 28.593 28.738 0.002 0.000 0.965 326 Q HN 0.601 nan 8.270 nan 0.000 0.480 327 K N 0.756 121.177 120.400 0.036 0.000 2.504 327 K HA 0.033 4.364 4.320 0.018 0.000 0.195 327 K C 0.787 177.410 176.600 0.038 0.000 1.036 327 K CA 0.496 56.803 56.287 0.034 0.000 0.984 327 K CB 0.279 32.795 32.500 0.027 0.000 0.788 327 K HN 0.106 nan 8.250 nan 0.000 0.488 328 G N 0.382 109.215 108.800 0.054 0.000 3.013 328 G HA2 0.325 4.296 3.960 0.018 0.000 0.278 328 G HA3 0.325 4.296 3.960 0.018 0.000 0.278 328 G C -1.380 173.573 174.900 0.089 0.000 1.353 328 G CA -0.434 44.695 45.100 0.048 0.000 1.043 328 G HN -0.024 nan 8.290 nan 0.000 0.523 329 E N -1.317 118.928 120.200 0.076 0.000 2.259 329 E HA 0.588 4.949 4.350 0.018 0.000 0.257 329 E C -0.693 176.104 176.600 0.328 0.000 0.998 329 E CA -0.733 55.762 56.400 0.158 0.000 0.866 329 E CB 1.803 31.570 29.700 0.112 0.000 1.220 329 E HN 0.298 nan 8.360 nan 0.000 0.415 330 I N 1.546 122.340 120.570 0.373 0.000 2.532 330 I HA 0.204 4.385 4.170 0.018 0.000 0.292 330 I C -0.348 176.138 176.117 0.615 0.000 1.014 330 I CA 0.081 61.650 61.300 0.448 0.000 1.340 330 I CB 0.735 38.867 38.000 0.221 0.000 1.422 330 I HN 0.573 nan 8.210 nan 0.000 0.528 331 M N 8.898 128.851 119.600 0.588 0.000 2.184 331 M HA 0.265 4.756 4.480 0.018 0.000 0.351 331 M C -2.155 174.247 176.300 0.169 0.000 1.395 331 M CA -1.457 53.926 55.300 0.138 0.000 1.117 331 M CB 0.217 32.690 32.600 -0.211 0.000 1.708 331 M HN 0.341 nan 8.290 nan 0.000 0.468 332 P HA 0.015 nan 4.420 nan 0.000 0.269 332 P C -0.737 176.467 177.300 -0.160 0.000 1.209 332 P CA -0.179 62.833 63.100 -0.146 0.000 0.776 332 P CB 0.297 31.647 31.700 -0.583 0.000 0.876 333 N N 2.496 121.162 118.700 -0.058 0.000 3.271 333 N HA 0.138 4.889 4.740 0.018 0.000 0.303 333 N C -0.875 174.588 175.510 -0.078 0.000 1.415 333 N CA -0.070 52.962 53.050 -0.030 0.000 1.159 333 N CB -0.488 38.069 38.487 0.117 0.000 1.432 333 N HN 0.096 nan 8.380 nan 0.000 0.521 334 I N 0.397 120.827 120.570 -0.233 0.000 2.441 334 I HA 0.354 4.535 4.170 0.018 0.000 0.295 334 I C -1.605 174.371 176.117 -0.235 0.000 0.994 334 I CA -2.692 58.463 61.300 -0.241 0.000 1.144 334 I CB 1.636 39.319 38.000 -0.528 0.000 1.314 334 I HN -0.073 nan 8.210 nan 0.000 0.445 335 P HA -0.146 nan 4.420 nan 0.000 0.227 335 P C 0.740 177.991 177.300 -0.081 0.000 1.145 335 P CA 1.145 64.168 63.100 -0.129 0.000 0.769 335 P CB 0.273 31.933 31.700 -0.067 0.000 0.769 336 Q N -2.456 117.266 119.800 -0.130 0.000 2.360 336 Q HA 0.154 4.505 4.340 0.018 0.000 0.202 336 Q C 1.689 177.759 176.000 0.117 0.000 0.915 336 Q CA 0.497 56.292 55.803 -0.013 0.000 0.943 336 Q CB -0.473 28.231 28.738 -0.056 0.000 1.064 336 Q HN 0.187 nan 8.270 nan 0.000 0.511 337 M N -0.429 119.187 119.600 0.026 0.000 2.156 337 M HA -0.087 4.404 4.480 0.018 0.000 0.264 337 M C 2.047 178.564 176.300 0.363 0.000 1.067 337 M CA 1.591 57.004 55.300 0.189 0.000 1.131 337 M CB -1.106 31.547 32.600 0.088 0.000 1.368 337 M HN 0.313 nan 8.290 nan 0.000 0.416 338 S N 1.131 116.975 115.700 0.241 0.000 2.351 338 S HA -0.157 4.324 4.470 0.018 0.000 0.220 338 S C 2.173 176.929 174.600 0.261 0.000 1.035 338 S CA 1.682 60.018 58.200 0.227 0.000 1.031 338 S CB -1.083 62.165 63.200 0.079 0.000 0.928 338 S HN 0.428 nan 8.310 nan 0.000 0.433 339 A N 1.668 124.622 122.820 0.223 0.000 1.927 339 A HA -0.056 4.274 4.320 0.018 0.000 0.220 339 A C 2.029 179.745 177.584 0.220 0.000 1.185 339 A CA 1.972 54.157 52.037 0.247 0.000 0.639 339 A CB -1.274 17.843 19.000 0.195 0.000 0.820 339 A HN 0.708 nan 8.150 nan 0.000 0.451 340 F N -1.040 118.959 119.950 0.081 0.000 2.031 340 F HA -0.169 4.369 4.527 0.018 0.000 0.295 340 F C 2.086 177.834 175.800 -0.086 0.000 1.133 340 F CA 1.682 59.635 58.000 -0.078 0.000 1.188 340 F CB -0.970 37.943 39.000 -0.146 0.000 0.974 340 F HN 0.367 nan 8.300 nan 0.000 0.473 341 W N -0.718 120.263 121.300 -0.532 0.000 2.318 341 W HA -0.300 4.371 4.660 0.017 0.000 0.313 341 W C 2.594 178.948 176.519 -0.276 0.000 1.221 341 W CA 1.661 58.648 57.345 -0.597 0.000 1.266 341 W CB -1.000 28.330 29.460 -0.216 0.000 1.150 341 W HN 0.313 nan 8.180 nan 0.000 0.496 342 Y N 1.231 121.557 120.300 0.044 0.000 2.049 342 Y HA -0.314 4.247 4.550 0.018 0.000 0.277 342 Y C 2.250 178.131 175.900 -0.032 0.000 1.143 342 Y CA 2.015 60.118 58.100 0.005 0.000 1.115 342 Y CB -1.386 37.082 38.460 0.013 0.000 0.975 342 Y HN -0.085 nan 8.280 nan 0.000 0.487 343 A N -0.013 122.522 122.820 -0.476 0.000 1.958 343 A HA -0.207 4.124 4.320 0.018 0.000 0.221 343 A C 2.405 179.814 177.584 -0.292 0.000 1.178 343 A CA 2.685 54.417 52.037 -0.509 0.000 0.642 343 A CB -1.457 17.361 19.000 -0.303 0.000 0.816 343 A HN 0.420 nan 8.150 nan 0.000 0.453 344 V N -0.030 119.713 119.914 -0.285 0.000 2.244 344 V HA -0.261 3.870 4.120 0.018 0.000 0.244 344 V C 2.614 178.675 176.094 -0.055 0.000 1.042 344 V CA 2.195 64.374 62.300 -0.201 0.000 1.006 344 V CB -0.900 30.672 31.823 -0.420 0.000 0.641 344 V HN 0.677 nan 8.190 nan 0.000 0.446 345 R N 0.095 120.593 120.500 -0.003 0.000 2.096 345 R HA -0.215 4.136 4.340 0.018 0.000 0.240 345 R C 2.361 178.683 176.300 0.035 0.000 1.139 345 R CA 2.463 58.602 56.100 0.065 0.000 0.952 345 R CB -0.704 29.663 30.300 0.111 0.000 0.854 345 R HN 0.614 nan 8.270 nan 0.000 0.436 346 T N 0.757 115.311 114.554 -0.001 0.000 2.580 346 T HA -0.189 4.171 4.350 0.018 0.000 0.265 346 T C 1.901 176.588 174.700 -0.022 0.000 1.063 346 T CA 1.782 63.874 62.100 -0.013 0.000 1.170 346 T CB -0.534 68.259 68.868 -0.125 0.000 0.863 346 T HN 0.498 nan 8.240 nan 0.000 0.418 347 A N 0.822 123.611 122.820 -0.052 0.000 2.019 347 A HA -0.028 4.303 4.320 0.018 0.000 0.219 347 A C 2.602 180.187 177.584 0.002 0.000 1.164 347 A CA 1.247 53.269 52.037 -0.026 0.000 0.644 347 A CB -1.037 17.943 19.000 -0.034 0.000 0.805 347 A HN 0.358 nan 8.150 nan 0.000 0.449 348 V N 0.001 119.926 119.914 0.018 0.000 2.261 348 V HA -0.282 3.849 4.120 0.018 0.000 0.246 348 V C 2.369 178.473 176.094 0.015 0.000 1.047 348 V CA 2.337 64.658 62.300 0.035 0.000 1.015 348 V CB -0.614 31.252 31.823 0.072 0.000 0.642 348 V HN 0.602 nan 8.190 nan 0.000 0.446 349 I N -0.226 120.351 120.570 0.011 0.000 2.584 349 I HA -0.095 4.086 4.170 0.018 0.000 0.255 349 I C 2.266 178.383 176.117 -0.001 0.000 1.145 349 I CA 0.827 62.127 61.300 -0.000 0.000 1.462 349 I CB -0.510 37.490 38.000 0.000 0.000 1.102 349 I HN 0.256 nan 8.210 nan 0.000 0.433 350 N N 1.246 119.948 118.700 0.005 0.000 2.205 350 N HA -0.134 4.617 4.740 0.018 0.000 0.186 350 N C 1.822 177.332 175.510 0.000 0.000 1.015 350 N CA 1.638 54.690 53.050 0.004 0.000 0.862 350 N CB -0.037 38.454 38.487 0.007 0.000 0.986 350 N HN 0.397 nan 8.380 nan 0.000 0.429 351 A N 0.333 123.153 122.820 -0.000 0.000 2.030 351 A HA 0.279 4.609 4.320 0.018 0.000 0.215 351 A C 2.270 179.851 177.584 -0.005 0.000 1.164 351 A CA 1.050 53.086 52.037 -0.001 0.000 0.697 351 A CB -0.319 18.682 19.000 0.001 0.000 0.827 351 A HN 0.255 nan 8.150 nan 0.000 0.457 352 A N 0.587 123.401 122.820 -0.009 0.000 1.972 352 A HA -0.070 4.261 4.320 0.018 0.000 0.219 352 A C 2.300 179.874 177.584 -0.016 0.000 1.169 352 A CA 2.074 54.101 52.037 -0.017 0.000 0.635 352 A CB -0.673 18.311 19.000 -0.027 0.000 0.810 352 A HN 0.852 nan 8.150 nan 0.000 0.446 353 S N -2.390 113.303 115.700 -0.012 0.000 2.548 353 S HA 0.391 4.871 4.470 0.018 0.000 0.215 353 S C 1.428 176.024 174.600 -0.007 0.000 0.976 353 S CA 0.943 59.137 58.200 -0.011 0.000 0.908 353 S CB -0.040 63.155 63.200 -0.009 0.000 0.781 353 S HN 1.838 nan 8.310 nan 0.000 0.519 354 G N 2.072 110.869 108.800 -0.005 0.000 2.159 354 G HA2 -0.303 3.668 3.960 0.018 0.000 0.256 354 G HA3 -0.303 3.668 3.960 0.018 0.000 0.256 354 G C 0.861 175.759 174.900 -0.004 0.000 0.977 354 G CA 0.287 45.386 45.100 -0.003 0.000 0.652 354 G HN 0.533 nan 8.290 nan 0.000 0.531 355 R N -0.690 119.807 120.500 -0.004 0.000 2.236 355 R HA 0.136 4.486 4.340 0.018 0.000 0.208 355 R C 0.797 177.092 176.300 -0.008 0.000 1.036 355 R CA 0.782 56.879 56.100 -0.006 0.000 1.001 355 R CB 0.088 30.387 30.300 -0.002 0.000 0.896 355 R HN 0.388 nan 8.270 nan 0.000 0.464 356 Q N 0.412 120.209 119.800 -0.005 0.000 2.397 356 Q HA 0.156 4.507 4.340 0.018 0.000 0.275 356 Q C -0.794 175.205 176.000 -0.002 0.000 1.090 356 Q CA -0.419 55.381 55.803 -0.006 0.000 0.809 356 Q CB 2.500 31.236 28.738 -0.004 0.000 1.362 356 Q HN 0.103 nan 8.270 nan 0.000 0.431 357 T N -1.864 112.689 114.554 -0.001 0.000 2.853 357 T HA 0.122 4.483 4.350 0.018 0.000 0.298 357 T C 1.582 176.286 174.700 0.007 0.000 0.978 357 T CA -0.459 61.644 62.100 0.004 0.000 1.152 357 T CB 0.382 69.253 68.868 0.004 0.000 0.914 357 T HN 0.347 nan 8.240 nan 0.000 0.539 358 V N 2.342 122.262 119.914 0.011 0.000 2.363 358 V HA -0.243 3.888 4.120 0.018 0.000 0.254 358 V C 2.538 178.639 176.094 0.012 0.000 1.074 358 V CA 2.355 64.662 62.300 0.012 0.000 1.069 358 V CB -0.814 31.020 31.823 0.019 0.000 0.659 358 V HN 1.036 nan 8.190 nan 0.000 0.455 359 D N 0.171 120.578 120.400 0.013 0.000 2.113 359 D HA -0.087 4.564 4.640 0.018 0.000 0.206 359 D C 2.167 178.473 176.300 0.010 0.000 0.979 359 D CA 1.545 55.552 54.000 0.013 0.000 0.862 359 D CB 0.067 40.875 40.800 0.014 0.000 1.013 359 D HN 0.376 nan 8.370 nan 0.000 0.455 360 A N 0.945 123.770 122.820 0.008 0.000 2.125 360 A HA 0.003 4.334 4.320 0.018 0.000 0.219 360 A C 2.267 179.854 177.584 0.005 0.000 1.156 360 A CA 1.946 53.988 52.037 0.007 0.000 0.671 360 A CB -0.587 18.416 19.000 0.005 0.000 0.794 360 A HN 0.362 nan 8.150 nan 0.000 0.459 361 A N 0.290 123.112 122.820 0.002 0.000 1.841 361 A HA -0.112 4.218 4.320 0.018 0.000 0.216 361 A C 2.081 179.662 177.584 -0.005 0.000 1.199 361 A CA 1.610 53.646 52.037 -0.002 0.000 0.621 361 A CB -0.721 18.279 19.000 0.000 0.000 0.835 361 A HN 0.488 nan 8.150 nan 0.000 0.445 362 L N -0.805 120.418 121.223 0.000 0.000 2.201 362 L HA -0.140 4.211 4.340 0.018 0.000 0.212 362 L C 3.006 179.874 176.870 -0.004 0.000 1.105 362 L CA 0.777 55.616 54.840 -0.001 0.000 0.775 362 L CB -0.677 41.387 42.059 0.008 0.000 0.913 362 L HN 0.469 nan 8.230 nan 0.000 0.440 363 A N 0.481 123.303 122.820 0.004 0.000 1.940 363 A HA -0.162 4.169 4.320 0.018 0.000 0.219 363 A C 2.531 180.122 177.584 0.012 0.000 1.176 363 A CA 1.842 53.886 52.037 0.011 0.000 0.631 363 A CB -0.493 18.518 19.000 0.018 0.000 0.814 363 A HN 0.403 nan 8.150 nan 0.000 0.446 364 A N -0.500 122.323 122.820 0.005 0.000 1.970 364 A HA 0.342 4.673 4.320 0.018 0.000 0.216 364 A C 2.433 180.001 177.584 -0.027 0.000 1.170 364 A CA 1.488 53.526 52.037 0.002 0.000 0.645 364 A CB -0.843 18.159 19.000 0.003 0.000 0.816 364 A HN 0.999 nan 8.150 nan 0.000 0.447 365 A N -0.031 122.765 122.820 -0.040 0.000 1.940 365 A HA -0.225 4.106 4.320 0.018 0.000 0.219 365 A C 2.136 179.688 177.584 -0.055 0.000 1.176 365 A CA 2.230 54.225 52.037 -0.070 0.000 0.631 365 A CB -0.510 18.457 19.000 -0.054 0.000 0.814 365 A HN 0.638 nan 8.150 nan 0.000 0.446 366 Q N -0.069 119.712 119.800 -0.031 0.000 1.967 366 Q HA -0.141 4.210 4.340 0.018 0.000 0.202 366 Q C 1.892 177.885 176.000 -0.012 0.000 0.985 366 Q CA 3.026 58.813 55.803 -0.025 0.000 0.839 366 Q CB -1.319 27.412 28.738 -0.011 0.000 0.906 366 Q HN 0.473 nan 8.270 nan 0.000 0.423 367 T N 1.241 115.796 114.554 0.002 0.000 2.685 367 T HA -0.180 4.181 4.350 0.018 0.000 0.268 367 T C 1.616 176.311 174.700 -0.007 0.000 1.034 367 T CA 1.499 63.601 62.100 0.004 0.000 1.149 367 T CB -0.507 68.372 68.868 0.018 0.000 0.860 367 T HN 0.338 nan 8.240 nan 0.000 0.449 368 N N 1.321 120.006 118.700 -0.025 0.000 2.058 368 N HA 0.009 4.760 4.740 0.018 0.000 0.191 368 N C 2.120 177.626 175.510 -0.006 0.000 1.037 368 N CA 1.501 54.528 53.050 -0.039 0.000 0.848 368 N CB -0.749 37.649 38.487 -0.149 0.000 1.021 368 N HN 0.443 nan 8.380 nan 0.000 0.422 369 A N -0.042 122.771 122.820 -0.012 0.000 2.070 369 A HA 0.089 4.420 4.320 0.018 0.000 0.220 369 A C 2.026 179.667 177.584 0.095 0.000 1.159 369 A CA 1.891 53.959 52.037 0.051 0.000 0.656 369 A CB -0.383 18.641 19.000 0.040 0.000 0.800 369 A HN 0.354 nan 8.150 nan 0.000 0.453 370 A N -2.272 120.582 122.820 0.057 0.000 2.167 370 A HA 0.638 4.968 4.320 0.018 0.000 0.208 370 A C 1.479 179.089 177.584 0.042 0.000 1.198 370 A CA 1.096 53.174 52.037 0.069 0.000 0.863 370 A CB 0.130 19.159 19.000 0.049 0.000 0.904 370 A HN 1.220 nan 8.150 nan 0.000 0.484 371 A N -0.920 121.912 122.820 0.020 0.000 2.596 371 A HA 0.557 4.888 4.320 0.018 0.000 0.276 371 A C -0.448 177.140 177.584 0.007 0.000 0.962 371 A CA 0.111 52.144 52.037 -0.008 0.000 1.010 371 A CB 0.427 19.387 19.000 -0.067 0.000 1.220 371 A HN 0.315 nan 8.150 nan 0.000 0.549 372 V N 0.739 120.680 119.914 0.044 0.000 2.638 372 V HA 0.479 4.610 4.120 0.018 0.000 0.306 372 V C -0.505 175.663 176.094 0.122 0.000 1.052 372 V CA -0.547 61.801 62.300 0.079 0.000 0.885 372 V CB 2.029 33.908 31.823 0.093 0.000 0.999 372 V HN 0.354 nan 8.190 nan 0.000 0.424 373 K N 4.294 124.760 120.400 0.110 0.000 2.572 373 K HA 0.632 4.963 4.320 0.018 0.000 0.244 373 K C -1.680 174.969 176.600 0.083 0.000 0.965 373 K CA -0.362 55.987 56.287 0.104 0.000 0.943 373 K CB 1.708 34.241 32.500 0.055 0.000 1.154 373 K HN 0.480 nan 8.250 nan 0.000 0.447 374 V N 3.872 123.835 119.914 0.082 0.000 2.350 374 V HA 0.266 4.397 4.120 0.018 0.000 0.276 374 V C -0.325 175.669 176.094 -0.168 0.000 1.028 374 V CA -0.580 61.696 62.300 -0.040 0.000 0.860 374 V CB 1.276 33.042 31.823 -0.096 0.000 0.990 374 V HN 0.736 nan 8.190 nan 0.000 0.453 375 E N 3.684 123.823 120.200 -0.103 0.000 2.145 375 E HA 0.344 4.705 4.350 0.018 0.000 0.262 375 E C -1.192 175.351 176.600 -0.094 0.000 0.883 375 E CA -0.575 55.760 56.400 -0.107 0.000 0.748 375 E CB 1.148 30.814 29.700 -0.057 0.000 1.140 375 E HN 0.735 nan 8.360 nan 0.000 0.417 376 c N 6.731 125.251 118.600 -0.133 0.000 2.289 376 c HA 0.314 4.895 4.570 0.018 0.000 0.340 376 c C 0.717 174.821 174.090 0.025 0.000 1.152 376 c CA -0.634 55.644 56.329 -0.085 0.000 1.650 376 c CB -1.586 40.771 42.510 -0.255 0.000 2.203 376 c HN 0.648 nan 8.230 nan 0.000 0.511 377 L N 1.853 123.112 121.223 0.060 0.000 2.642 377 L HA 0.276 4.626 4.340 0.018 0.000 0.229 377 L C 1.889 178.824 176.870 0.109 0.000 1.179 377 L CA -0.340 54.538 54.840 0.063 0.000 0.834 377 L CB 0.243 42.307 42.059 0.008 0.000 1.515 377 L HN 0.577 nan 8.230 nan 0.000 0.512 378 E N -0.179 120.021 120.200 0.001 0.000 2.028 378 E HA -0.169 4.191 4.350 0.018 0.000 0.191 378 E C 1.368 177.835 176.600 -0.221 0.000 0.988 378 E CA 1.659 57.995 56.400 -0.107 0.000 0.799 378 E CB 0.110 29.751 29.700 -0.099 0.000 0.755 378 E HN 0.700 nan 8.360 nan 0.000 0.447 379 A N -0.319 122.421 122.820 -0.135 0.000 2.340 379 A HA 0.169 4.500 4.320 0.018 0.000 0.213 379 A C 0.616 178.156 177.584 -0.074 0.000 1.299 379 A CA -0.362 51.594 52.037 -0.135 0.000 0.994 379 A CB 0.422 19.367 19.000 -0.091 0.000 1.132 379 A HN 0.175 nan 8.150 nan 0.000 0.519 380 E N -0.091 120.081 120.200 -0.046 0.000 2.283 380 E HA 0.501 4.862 4.350 0.018 0.000 0.267 380 E C -1.707 174.884 176.600 -0.016 0.000 1.045 380 E CA -0.555 55.825 56.400 -0.033 0.000 0.884 380 E CB 1.153 30.837 29.700 -0.025 0.000 1.106 380 E HN 0.204 nan 8.360 nan 0.000 0.408 381 L N 3.427 124.638 121.223 -0.020 0.000 2.410 381 L HA 0.397 4.748 4.340 0.018 0.000 0.270 381 L C -1.684 175.189 176.870 0.005 0.000 0.983 381 L CA -0.759 54.076 54.840 -0.008 0.000 0.822 381 L CB 1.871 43.918 42.059 -0.019 0.000 1.285 381 L HN 0.258 nan 8.230 nan 0.000 0.409 382 V N 5.452 125.370 119.914 0.007 0.000 2.444 382 V HA 0.610 4.741 4.120 0.018 0.000 0.294 382 V C -0.638 175.480 176.094 0.039 0.000 1.022 382 V CA -0.697 61.618 62.300 0.026 0.000 0.850 382 V CB 1.747 33.574 31.823 0.007 0.000 0.992 382 V HN 0.491 nan 8.190 nan 0.000 0.426 383 V N 3.845 123.815 119.914 0.094 0.000 2.407 383 V HA 0.484 4.615 4.120 0.018 0.000 0.291 383 V C 0.139 176.276 176.094 0.072 0.000 1.018 383 V CA -0.226 62.144 62.300 0.117 0.000 0.842 383 V CB 1.973 33.918 31.823 0.204 0.000 0.996 383 V HN 0.936 nan 8.190 nan 0.000 0.426 384 T N 4.491 119.060 114.554 0.026 0.000 2.824 384 T HA 0.712 5.072 4.350 0.018 0.000 0.280 384 T C -0.422 174.266 174.700 -0.021 0.000 0.995 384 T CA -0.454 61.625 62.100 -0.035 0.000 1.009 384 T CB 1.873 70.724 68.868 -0.028 0.000 0.955 384 T HN 0.335 nan 8.240 nan 0.000 0.452 385 V N 2.090 121.959 119.914 -0.075 0.000 2.709 385 V HA 0.496 4.626 4.120 0.018 0.000 0.308 385 V C 0.138 176.188 176.094 -0.074 0.000 1.062 385 V CA -0.944 61.325 62.300 -0.051 0.000 0.901 385 V CB 2.272 34.075 31.823 -0.033 0.000 1.003 385 V HN 0.942 nan 8.190 nan 0.000 0.425 386 S N 3.530 119.194 115.700 -0.060 0.000 2.531 386 S HA 0.215 4.696 4.470 0.018 0.000 0.279 386 S C 1.212 175.751 174.600 -0.102 0.000 1.305 386 S CA -0.272 57.887 58.200 -0.070 0.000 1.058 386 S CB 0.323 63.488 63.200 -0.057 0.000 0.899 386 S HN 0.673 nan 8.310 nan 0.000 0.493 387 R N 2.377 122.823 120.500 -0.089 0.000 2.280 387 R HA 0.015 4.365 4.340 0.018 0.000 0.207 387 R C -0.203 176.020 176.300 -0.127 0.000 1.043 387 R CA 0.617 56.660 56.100 -0.094 0.000 1.006 387 R CB -0.060 30.206 30.300 -0.057 0.000 0.885 387 R HN 0.531 nan 8.270 nan 0.000 0.467 388 D N 0.493 120.815 120.400 -0.129 0.000 2.493 388 D HA 0.069 4.720 4.640 0.018 0.000 0.235 388 D C 0.556 176.699 176.300 -0.262 0.000 1.117 388 D CA -0.285 53.623 54.000 -0.153 0.000 0.930 388 D CB 0.754 41.517 40.800 -0.062 0.000 1.010 388 D HN -0.170 nan 8.370 nan 0.000 0.514 389 L N 2.854 123.743 121.223 -0.556 0.000 1.948 389 L HA -0.055 4.295 4.340 0.018 0.000 0.212 389 L C 1.593 178.147 176.870 -0.525 0.000 1.074 389 L CA 1.837 56.254 54.840 -0.706 0.000 0.753 389 L CB -0.567 40.774 42.059 -1.197 0.000 0.888 389 L HN 0.441 nan 8.230 nan 0.000 0.432 390 F N -1.236 118.703 119.950 -0.017 0.000 2.743 390 F HA 0.444 4.982 4.527 0.018 0.000 0.297 390 F C 1.661 177.467 175.800 0.010 0.000 1.131 390 F CA 0.305 58.303 58.000 -0.002 0.000 1.426 390 F CB -0.932 38.064 39.000 -0.006 0.000 1.116 390 F HN 0.185 nan 8.300 nan 0.000 0.583 391 G N -0.345 108.551 108.800 0.160 0.000 2.148 391 G HA2 -0.260 3.711 3.960 0.018 0.000 0.203 391 G HA3 -0.260 3.711 3.960 0.018 0.000 0.203 391 G C 0.913 175.913 174.900 0.165 0.000 0.993 391 G CA 0.322 45.500 45.100 0.131 0.000 0.661 391 G HN 0.248 nan 8.290 nan 0.000 0.518 392 T N 0.168 114.893 114.554 0.286 0.000 3.007 392 T HA 0.285 4.646 4.350 0.018 0.000 0.270 392 T C 2.469 177.248 174.700 0.132 0.000 1.107 392 T CA 2.544 64.782 62.100 0.231 0.000 1.118 392 T CB -0.354 68.724 68.868 0.350 0.000 0.889 392 T HN 2.050 nan 8.240 nan 0.000 0.506 393 G N 1.334 110.195 108.800 0.102 0.000 2.284 393 G HA2 -0.298 3.673 3.960 0.018 0.000 0.247 393 G HA3 -0.298 3.673 3.960 0.018 0.000 0.247 393 G C 0.278 175.212 174.900 0.055 0.000 1.012 393 G CA 0.343 45.480 45.100 0.061 0.000 0.618 393 G HN 0.583 nan 8.290 nan 0.000 0.521 394 K N 1.451 121.901 120.400 0.084 0.000 2.310 394 K HA 0.556 4.887 4.320 0.018 0.000 0.290 394 K C 0.658 177.291 176.600 0.054 0.000 1.077 394 K CA -0.610 55.723 56.287 0.077 0.000 0.922 394 K CB 0.018 32.581 32.500 0.106 0.000 1.057 394 K HN 0.303 nan 8.250 nan 0.000 0.479 395 L N 5.155 126.395 121.223 0.029 0.000 2.416 395 L HA 0.139 4.490 4.340 0.018 0.000 0.272 395 L C 0.421 177.304 176.870 0.023 0.000 1.161 395 L CA -0.790 54.052 54.840 0.003 0.000 0.845 395 L CB 0.809 42.870 42.059 0.002 0.000 1.119 395 L HN 0.418 nan 8.230 nan 0.000 0.464 396 V N 0.985 120.897 119.914 -0.003 0.000 2.834 396 V HA 0.276 4.407 4.120 0.018 0.000 0.301 396 V C -0.019 176.137 176.094 0.102 0.000 1.066 396 V CA -0.865 61.480 62.300 0.075 0.000 1.052 396 V CB 1.176 33.002 31.823 0.004 0.000 1.021 396 V HN 0.899 nan 8.190 nan 0.000 0.480 397 Q N 3.838 123.732 119.800 0.157 0.000 2.296 397 Q HA 0.424 4.775 4.340 0.018 0.000 0.257 397 Q C -1.939 174.119 176.000 0.097 0.000 0.942 397 Q CA -1.920 53.940 55.803 0.097 0.000 0.939 397 Q CB 1.225 30.009 28.738 0.076 0.000 1.198 397 Q HN 0.592 nan 8.270 nan 0.000 0.429 398 P HA -0.240 nan 4.420 nan 0.000 0.218 398 P C 1.028 178.384 177.300 0.094 0.000 1.146 398 P CA 1.888 65.028 63.100 0.067 0.000 0.820 398 P CB -0.031 31.684 31.700 0.026 0.000 0.778 399 G N -0.658 108.178 108.800 0.060 0.000 2.625 399 G HA2 -0.160 3.811 3.960 0.018 0.000 0.214 399 G HA3 -0.160 3.811 3.960 0.018 0.000 0.214 399 G C 0.944 175.850 174.900 0.010 0.000 1.132 399 G CA 0.365 45.489 45.100 0.040 0.000 0.782 399 G HN 0.199 nan 8.290 nan 0.000 0.538 400 D N -0.402 119.993 120.400 -0.010 0.000 2.392 400 D HA 0.154 4.805 4.640 0.018 0.000 0.206 400 D C 0.958 177.180 176.300 -0.129 0.000 1.046 400 D CA -0.107 53.791 54.000 -0.170 0.000 0.865 400 D CB 0.422 40.976 40.800 -0.411 0.000 0.969 400 D HN 0.192 nan 8.370 nan 0.000 0.509 401 L N 0.556 121.832 121.223 0.089 0.000 2.326 401 L HA 0.347 4.697 4.340 0.018 0.000 0.278 401 L C 0.166 177.132 176.870 0.160 0.000 1.092 401 L CA 0.311 55.282 54.840 0.219 0.000 0.810 401 L CB 1.458 43.749 42.059 0.387 0.000 1.153 401 L HN -0.258 nan 8.230 nan 0.000 0.439 402 T N 3.826 118.421 114.554 0.068 0.000 2.971 402 T HA 0.513 4.873 4.350 0.018 0.000 0.304 402 T C -1.288 173.277 174.700 -0.225 0.000 1.038 402 T CA -0.413 61.630 62.100 -0.095 0.000 1.007 402 T CB 1.824 70.667 68.868 -0.043 0.000 1.055 402 T HN 0.227 nan 8.240 nan 0.000 0.451 403 L N 3.342 124.288 121.223 -0.461 0.000 2.346 403 L HA 0.841 5.191 4.340 0.018 0.000 0.276 403 L C 0.561 177.093 176.870 -0.564 0.000 1.006 403 L CA 0.867 55.386 54.840 -0.535 0.000 0.817 403 L CB 0.709 42.357 42.059 -0.685 0.000 1.272 403 L HN 0.969 nan 8.230 nan 0.000 0.421 404 G N 3.116 111.419 108.800 -0.828 0.000 2.749 404 G HA2 -0.179 3.792 3.960 0.018 0.000 0.242 404 G HA3 -0.179 3.792 3.960 0.018 0.000 0.242 404 G C -0.170 174.404 174.900 -0.545 0.000 1.364 404 G CA -0.042 44.598 45.100 -0.766 0.000 0.888 404 G HN 1.445 nan 8.290 nan 0.000 0.566 405 S N -1.101 114.464 115.700 -0.226 0.000 2.652 405 S HA 0.528 5.009 4.470 0.018 0.000 0.267 405 S C 1.178 175.738 174.600 -0.066 0.000 1.201 405 S CA 0.754 58.932 58.200 -0.036 0.000 0.996 405 S CB 1.328 64.559 63.200 0.051 0.000 1.054 405 S HN 0.803 nan 8.310 nan 0.000 0.561 406 E N 0.674 120.861 120.200 -0.022 0.000 2.265 406 E HA 0.084 4.445 4.350 0.018 0.000 0.196 406 E C 1.678 178.252 176.600 -0.043 0.000 0.996 406 E CA 1.062 57.443 56.400 -0.033 0.000 0.832 406 E CB -0.748 28.945 29.700 -0.011 0.000 0.756 406 E HN 0.812 nan 8.360 nan 0.000 0.491 407 G N -0.221 108.556 108.800 -0.038 0.000 3.295 407 G HA2 -0.000 3.970 3.960 0.018 0.000 0.231 407 G HA3 -0.000 3.970 3.960 0.018 0.000 0.231 407 G C -0.369 174.490 174.900 -0.069 0.000 1.277 407 G CA -0.070 45.005 45.100 -0.041 0.000 1.013 407 G HN 0.287 nan 8.290 nan 0.000 0.509 408 c N 0.082 118.626 118.600 -0.094 0.000 2.516 408 c HA 0.649 5.229 4.570 0.018 0.000 0.338 408 c C -0.666 173.345 174.090 -0.131 0.000 1.132 408 c CA -0.862 55.390 56.329 -0.129 0.000 1.310 408 c CB 0.964 43.373 42.510 -0.169 0.000 1.898 408 c HN 0.418 nan 8.230 nan 0.000 0.452 409 Q N 5.837 125.567 119.800 -0.116 0.000 2.798 409 Q HA 0.344 4.695 4.340 0.018 0.000 0.250 409 Q C -2.080 173.864 176.000 -0.092 0.000 1.006 409 Q CA -0.989 54.755 55.803 -0.099 0.000 0.759 409 Q CB 1.604 30.303 28.738 -0.064 0.000 1.201 409 Q HN 0.706 nan 8.270 nan 0.000 0.486 410 P HA 0.207 nan 4.420 nan 0.000 0.277 410 P C -0.744 176.556 177.300 -0.001 0.000 1.271 410 P CA -0.642 62.409 63.100 -0.081 0.000 0.795 410 P CB 1.090 32.705 31.700 -0.142 0.000 1.101 411 R N -0.110 120.418 120.500 0.046 0.000 2.312 411 R HA 0.471 4.821 4.340 0.018 0.000 0.311 411 R C -1.115 175.279 176.300 0.156 0.000 1.004 411 R CA -0.608 55.536 56.100 0.072 0.000 0.902 411 R CB 0.655 30.977 30.300 0.036 0.000 1.073 411 R HN 0.226 nan 8.270 nan 0.000 0.457 412 V N 3.063 123.064 119.914 0.146 0.000 2.350 412 V HA 0.313 4.444 4.120 0.018 0.000 0.285 412 V C -0.422 175.687 176.094 0.024 0.000 1.014 412 V CA -0.692 61.691 62.300 0.139 0.000 0.831 412 V CB 1.573 33.532 31.823 0.228 0.000 1.000 412 V HN 0.731 nan 8.190 nan 0.000 0.433 413 S N 3.561 119.244 115.700 -0.029 0.000 2.451 413 S HA 0.625 5.106 4.470 0.018 0.000 0.301 413 S C -0.239 174.313 174.600 -0.080 0.000 1.116 413 S CA -0.460 57.715 58.200 -0.041 0.000 1.093 413 S CB 1.779 64.960 63.200 -0.031 0.000 1.017 413 S HN 0.479 nan 8.310 nan 0.000 0.482 414 V N 4.524 124.402 119.914 -0.059 0.000 2.370 414 V HA 0.342 4.473 4.120 0.018 0.000 0.279 414 V C -0.231 175.833 176.094 -0.050 0.000 1.029 414 V CA -0.665 61.594 62.300 -0.067 0.000 0.870 414 V CB 1.515 33.311 31.823 -0.045 0.000 0.984 414 V HN 0.751 nan 8.190 nan 0.000 0.451 415 D N 2.063 122.429 120.400 -0.057 0.000 2.437 415 D HA 0.318 4.968 4.640 0.018 0.000 0.259 415 D C 1.420 177.700 176.300 -0.033 0.000 1.118 415 D CA 0.012 53.988 54.000 -0.041 0.000 1.017 415 D CB 1.481 42.256 40.800 -0.043 0.000 1.120 415 D HN 0.622 nan 8.370 nan 0.000 0.541 416 T N -2.791 111.749 114.554 -0.023 0.000 2.904 416 T HA -0.097 4.264 4.350 0.018 0.000 0.267 416 T C 0.770 175.459 174.700 -0.019 0.000 1.059 416 T CA 0.957 63.047 62.100 -0.017 0.000 1.137 416 T CB 0.040 68.902 68.868 -0.010 0.000 0.879 416 T HN 0.226 nan 8.240 nan 0.000 0.467 417 D N 1.051 121.437 120.400 -0.023 0.000 2.324 417 D HA 0.211 4.862 4.640 0.018 0.000 0.212 417 D C 1.038 177.314 176.300 -0.039 0.000 0.984 417 D CA 0.562 54.547 54.000 -0.025 0.000 0.885 417 D CB 0.810 41.600 40.800 -0.017 0.000 0.996 417 D HN 0.537 nan 8.370 nan 0.000 0.505 418 V N -2.084 117.800 119.914 -0.051 0.000 3.167 418 V HA 0.723 4.854 4.120 0.018 0.000 0.310 418 V C -0.593 175.437 176.094 -0.106 0.000 1.207 418 V CA -0.972 61.283 62.300 -0.076 0.000 1.059 418 V CB 2.593 34.375 31.823 -0.069 0.000 1.079 418 V HN -0.256 nan 8.190 nan 0.000 0.446 419 V N 1.229 121.043 119.914 -0.165 0.000 2.638 419 V HA 0.628 4.759 4.120 0.018 0.000 0.306 419 V C -0.323 175.523 176.094 -0.414 0.000 1.052 419 V CA -0.538 61.607 62.300 -0.258 0.000 0.885 419 V CB 1.802 33.462 31.823 -0.271 0.000 0.999 419 V HN 1.002 nan 8.190 nan 0.000 0.424 420 R N 3.505 123.772 120.500 -0.388 0.000 2.387 420 R HA 0.619 4.970 4.340 0.018 0.000 0.314 420 R C -1.761 174.346 176.300 -0.322 0.000 0.958 420 R CA -0.462 55.454 56.100 -0.306 0.000 0.846 420 R CB 1.035 31.256 30.300 -0.133 0.000 1.147 420 R HN 0.491 nan 8.270 nan 0.000 0.447 421 F N 2.438 122.379 119.950 -0.014 0.000 2.436 421 F HA 0.380 4.918 4.527 0.018 0.000 0.340 421 F C -0.183 175.600 175.800 -0.029 0.000 1.113 421 F CA -1.099 56.887 58.000 -0.023 0.000 1.022 421 F CB 1.765 40.749 39.000 -0.027 0.000 1.128 421 F HN 0.444 nan 8.300 nan 0.000 0.466 422 N N 2.182 120.986 118.700 0.174 0.000 2.564 422 N HA 0.624 5.374 4.740 0.018 0.000 0.248 422 N C -0.902 174.625 175.510 0.028 0.000 0.986 422 N CA -0.417 52.675 53.050 0.070 0.000 0.921 422 N CB 1.579 40.088 38.487 0.037 0.000 1.136 422 N HN 0.645 nan 8.380 nan 0.000 0.509 423 A N 1.367 124.184 122.820 -0.004 0.000 2.330 423 A HA 0.603 4.934 4.320 0.018 0.000 0.329 423 A C -0.577 176.952 177.584 -0.093 0.000 1.135 423 A CA -0.690 51.306 52.037 -0.068 0.000 0.817 423 A CB 0.976 19.919 19.000 -0.095 0.000 1.269 423 A HN 0.360 nan 8.150 nan 0.000 0.469 424 Q N 1.419 121.127 119.800 -0.153 0.000 2.360 424 Q HA 0.178 4.529 4.340 0.018 0.000 0.254 424 Q C 0.760 176.608 176.000 -0.253 0.000 0.975 424 Q CA -0.518 55.156 55.803 -0.215 0.000 0.912 424 Q CB 1.407 29.940 28.738 -0.341 0.000 1.212 424 Q HN 0.775 nan 8.270 nan 0.000 0.452 425 L N 4.853 125.969 121.223 -0.178 0.000 2.064 425 L HA -0.258 4.092 4.340 0.018 0.000 0.216 425 L C 2.125 178.881 176.870 -0.191 0.000 1.077 425 L CA 2.220 56.940 54.840 -0.200 0.000 0.766 425 L CB -0.410 41.474 42.059 -0.291 0.000 0.890 425 L HN 0.760 nan 8.230 nan 0.000 0.435 426 H N -2.261 116.708 119.070 -0.168 0.000 2.551 426 H HA 0.058 4.625 4.556 0.018 0.000 0.266 426 H C 1.433 176.736 175.328 -0.042 0.000 0.977 426 H CA 1.068 57.059 56.048 -0.094 0.000 1.163 426 H CB 0.025 29.736 29.762 -0.085 0.000 1.381 426 H HN 0.564 nan 8.280 nan 0.000 0.581 427 E N -0.037 119.927 120.200 -0.395 0.000 2.290 427 E HA 0.092 4.452 4.350 0.018 0.000 0.197 427 E C 1.475 177.986 176.600 -0.148 0.000 0.948 427 E CA 0.510 56.758 56.400 -0.253 0.000 0.895 427 E CB 0.476 29.980 29.700 -0.326 0.000 0.865 427 E HN 0.359 nan 8.360 nan 0.000 0.486 428 c N 0.415 118.924 118.600 -0.152 0.000 2.674 428 c HA 0.179 4.759 4.570 0.018 0.000 0.276 428 c C 1.310 175.356 174.090 -0.072 0.000 1.300 428 c CA -0.288 55.962 56.329 -0.133 0.000 1.732 428 c CB -0.114 42.299 42.510 -0.163 0.000 2.076 428 c HN 0.089 nan 8.230 nan 0.000 0.548 429 S N 2.527 118.224 115.700 -0.006 0.000 3.829 429 S HA 0.020 4.501 4.470 0.018 0.000 0.250 429 S C 1.289 175.944 174.600 0.092 0.000 1.263 429 S CA -0.068 58.185 58.200 0.089 0.000 0.955 429 S CB -0.086 63.256 63.200 0.236 0.000 1.611 429 S HN 0.636 nan 8.310 nan 0.000 0.483 430 S N 2.291 118.028 115.700 0.062 0.000 2.443 430 S HA -0.226 4.254 4.470 0.018 0.000 0.246 430 S C 1.039 175.695 174.600 0.093 0.000 1.058 430 S CA 1.476 59.727 58.200 0.085 0.000 1.028 430 S CB -0.115 63.174 63.200 0.148 0.000 0.821 430 S HN 0.793 nan 8.310 nan 0.000 0.484 431 R N -0.185 120.377 120.500 0.103 0.000 2.867 431 R HA 0.584 4.935 4.340 0.018 0.000 0.268 431 R C -1.953 174.394 176.300 0.078 0.000 1.014 431 R CA -0.711 55.437 56.100 0.080 0.000 0.946 431 R CB 1.858 32.203 30.300 0.075 0.000 1.208 431 R HN 0.070 nan 8.270 nan 0.000 0.477 432 V N -0.097 119.825 119.914 0.014 0.000 2.775 432 V HA 0.506 4.637 4.120 0.018 0.000 0.295 432 V C -1.809 174.210 176.094 -0.125 0.000 1.226 432 V CA -0.906 61.343 62.300 -0.086 0.000 0.934 432 V CB 1.626 33.430 31.823 -0.032 0.000 1.056 432 V HN 0.780 nan 8.190 nan 0.000 0.436 433 Q N 4.907 124.589 119.800 -0.195 0.000 2.359 433 Q HA 0.913 5.264 4.340 0.018 0.000 0.274 433 Q C -0.765 175.136 176.000 -0.166 0.000 1.074 433 Q CA -0.509 55.212 55.803 -0.136 0.000 0.810 433 Q CB 2.594 31.282 28.738 -0.084 0.000 1.342 433 Q HN 1.033 nan 8.270 nan 0.000 0.427 434 M N -0.650 118.884 119.600 -0.110 0.000 2.326 434 M HA 0.809 5.299 4.480 0.018 0.000 0.292 434 M C -0.741 175.527 176.300 -0.053 0.000 1.081 434 M CA -0.819 54.428 55.300 -0.088 0.000 0.919 434 M CB 2.121 34.671 32.600 -0.084 0.000 1.634 434 M HN 0.586 nan 8.290 nan 0.000 0.451 435 T N -1.669 112.860 114.554 -0.041 0.000 2.888 435 T HA 0.511 4.872 4.350 0.018 0.000 0.288 435 T C 0.641 175.328 174.700 -0.020 0.000 1.063 435 T CA -0.986 61.096 62.100 -0.029 0.000 1.010 435 T CB 2.214 71.065 68.868 -0.027 0.000 1.214 435 T HN 0.788 nan 8.240 nan 0.000 0.533 436 K N 0.220 120.611 120.400 -0.015 0.000 2.127 436 K HA -0.180 4.151 4.320 0.018 0.000 0.208 436 K C 1.533 178.128 176.600 -0.009 0.000 1.047 436 K CA 2.046 58.327 56.287 -0.010 0.000 0.927 436 K CB -0.218 32.279 32.500 -0.005 0.000 0.716 436 K HN 0.580 nan 8.250 nan 0.000 0.450 437 D N -0.445 119.949 120.400 -0.010 0.000 2.091 437 D HA -0.029 4.622 4.640 0.018 0.000 0.199 437 D C 0.793 177.088 176.300 -0.007 0.000 0.980 437 D CA 1.201 55.196 54.000 -0.009 0.000 0.831 437 D CB 0.329 41.122 40.800 -0.011 0.000 0.987 437 D HN 0.226 nan 8.370 nan 0.000 0.460 438 A N -0.824 121.992 122.820 -0.007 0.000 2.483 438 A HA 0.577 4.907 4.320 0.018 0.000 0.306 438 A C -1.725 175.861 177.584 0.003 0.000 1.137 438 A CA -0.670 51.373 52.037 0.010 0.000 0.626 438 A CB 0.365 19.373 19.000 0.013 0.000 1.352 438 A HN 0.034 nan 8.150 nan 0.000 0.508 439 L N -0.194 121.054 121.223 0.041 0.000 2.330 439 L HA 0.822 5.172 4.340 0.018 0.000 0.271 439 L C -1.128 175.726 176.870 -0.026 0.000 1.013 439 L CA -1.164 53.665 54.840 -0.019 0.000 0.816 439 L CB 1.870 43.955 42.059 0.043 0.000 1.287 439 L HN 0.425 nan 8.230 nan 0.000 0.435 440 V N 1.356 121.152 119.914 -0.196 0.000 2.532 440 V HA 0.351 4.481 4.120 0.018 0.000 0.294 440 V C -1.270 174.694 176.094 -0.216 0.000 1.036 440 V CA -0.613 61.616 62.300 -0.118 0.000 0.876 440 V CB 1.383 33.164 31.823 -0.070 0.000 1.012 440 V HN 0.441 nan 8.190 nan 0.000 0.432 441 Y N 1.837 122.184 120.300 0.079 0.000 2.361 441 Y HA 0.739 5.299 4.550 0.018 0.000 0.332 441 Y C 0.668 176.602 175.900 0.055 0.000 1.101 441 Y CA -0.568 57.579 58.100 0.078 0.000 1.137 441 Y CB 2.296 40.828 38.460 0.120 0.000 1.207 441 Y HN 0.630 nan 8.280 nan 0.000 0.463 442 S N 0.953 116.766 115.700 0.189 0.000 2.668 442 S HA 0.479 4.960 4.470 0.018 0.000 0.277 442 S C -0.376 174.306 174.600 0.138 0.000 1.170 442 S CA -0.902 57.383 58.200 0.140 0.000 0.994 442 S CB 1.813 65.077 63.200 0.107 0.000 1.051 442 S HN 0.711 nan 8.310 nan 0.000 0.484 443 T N 1.440 116.066 114.554 0.119 0.000 2.675 443 T HA 0.916 5.277 4.350 0.018 0.000 0.241 443 T C -1.553 173.278 174.700 0.218 0.000 0.949 443 T CA -0.683 61.474 62.100 0.095 0.000 1.077 443 T CB 0.439 69.251 68.868 -0.092 0.000 1.797 443 T HN 0.790 nan 8.240 nan 0.000 0.551 444 F N 0.226 120.190 119.950 0.022 0.000 2.678 444 F HA 0.784 5.321 4.527 0.018 0.000 0.308 444 F C -1.920 173.892 175.800 0.020 0.000 1.118 444 F CA -1.550 56.466 58.000 0.028 0.000 0.959 444 F CB 0.961 39.974 39.000 0.022 0.000 1.305 444 F HN 0.468 nan 8.300 nan 0.000 0.443 445 L N 4.096 125.432 121.223 0.189 0.000 2.313 445 L HA 0.788 5.139 4.340 0.018 0.000 0.283 445 L C -1.786 175.220 176.870 0.227 0.000 1.013 445 L CA -0.893 54.023 54.840 0.125 0.000 0.816 445 L CB 1.530 43.676 42.059 0.145 0.000 1.236 445 L HN 0.906 nan 8.230 nan 0.000 0.419 446 L N 5.144 126.492 121.223 0.209 0.000 2.409 446 L HA 0.528 4.879 4.340 0.018 0.000 0.272 446 L C -1.529 175.467 176.870 0.210 0.000 0.980 446 L CA -0.526 54.456 54.840 0.237 0.000 0.826 446 L CB 1.266 43.504 42.059 0.299 0.000 1.268 446 L HN 0.755 nan 8.230 nan 0.000 0.407 447 H N 4.047 123.190 119.070 0.121 0.000 2.466 447 H HA 0.522 5.088 4.556 0.018 0.000 0.338 447 H C -1.805 173.581 175.328 0.098 0.000 1.091 447 H CA -0.141 55.971 56.048 0.106 0.000 1.207 447 H CB 1.957 31.776 29.762 0.095 0.000 1.466 447 H HN 0.778 nan 8.280 nan 0.000 0.493 463 V N 2.510 122.539 119.914 0.192 0.000 2.971 463 V HA 0.543 4.674 4.120 0.018 0.000 0.309 463 V C -0.796 175.382 176.094 0.140 0.000 1.130 463 V CA -0.762 61.625 62.300 0.145 0.000 0.964 463 V CB 2.016 33.920 31.823 0.134 0.000 1.029 463 V HN 0.835 nan 8.190 nan 0.000 0.427 464 E N 2.411 122.674 120.200 0.106 0.000 2.675 464 E HA 0.500 4.860 4.350 0.018 0.000 0.236 464 E C -1.083 175.578 176.600 0.102 0.000 1.059 464 E CA -0.365 56.104 56.400 0.114 0.000 0.775 464 E CB 1.755 31.480 29.700 0.041 0.000 1.356 464 E HN 0.744 nan 8.360 nan 0.000 0.403 465 V N 1.540 121.529 119.914 0.125 0.000 2.539 465 V HA 0.668 4.799 4.120 0.018 0.000 0.292 465 V C -2.608 173.564 176.094 0.130 0.000 1.045 465 V CA -2.481 59.873 62.300 0.091 0.000 0.945 465 V CB 1.062 32.923 31.823 0.064 0.000 0.993 465 V HN 0.422 nan 8.190 nan 0.000 0.464 466 P HA 0.408 nan 4.420 nan 0.000 0.282 466 P C -0.721 176.667 177.300 0.147 0.000 1.274 466 P CA -0.134 63.044 63.100 0.131 0.000 0.770 466 P CB 0.505 32.254 31.700 0.081 0.000 0.867 467 I N 3.301 123.976 120.570 0.174 0.000 2.385 467 I HA 0.428 4.609 4.170 0.018 0.000 0.294 467 I C 0.655 176.880 176.117 0.179 0.000 0.988 467 I CA -0.240 61.182 61.300 0.203 0.000 1.265 467 I CB 0.658 38.737 38.000 0.131 0.000 1.388 467 I HN 0.412 nan 8.210 nan 0.000 0.480 468 E N 3.666 123.988 120.200 0.203 0.000 2.392 468 E HA 0.528 4.889 4.350 0.018 0.000 0.279 468 E C -1.919 174.695 176.600 0.024 0.000 0.964 468 E CA -0.457 56.025 56.400 0.137 0.000 0.777 468 E CB 2.615 32.416 29.700 0.168 0.000 1.249 468 E HN 0.587 nan 8.360 nan 0.000 0.449 469 c N 2.125 120.728 118.600 0.006 0.000 2.481 469 c HA 0.539 5.119 4.570 0.018 0.000 0.324 469 c C -0.568 173.401 174.090 -0.201 0.000 1.170 469 c CA -0.616 55.612 56.329 -0.168 0.000 1.361 469 c CB 0.917 43.351 42.510 -0.126 0.000 1.977 469 c HN 0.649 nan 8.230 nan 0.000 0.459 470 R N 1.818 122.095 120.500 -0.373 0.000 2.664 470 R HA 0.747 5.098 4.340 0.018 0.000 0.286 470 R C -1.746 174.256 176.300 -0.496 0.000 0.967 470 R CA -0.514 55.423 56.100 -0.272 0.000 0.933 470 R CB 1.744 31.953 30.300 -0.151 0.000 1.146 470 R HN 0.637 nan 8.270 nan 0.000 0.468 471 Y N 0.530 120.847 120.300 0.028 0.000 2.504 471 Y HA 0.308 4.869 4.550 0.018 0.000 0.344 471 Y C -2.248 173.647 175.900 -0.009 0.000 1.023 471 Y CA -2.800 55.310 58.100 0.016 0.000 1.020 471 Y CB 1.872 40.375 38.460 0.071 0.000 1.282 471 Y HN 0.435 nan 8.280 nan 0.000 0.454 472 P HA 0.119 nan 4.420 nan 0.000 0.265 472 P C 0.609 177.945 177.300 0.060 0.000 1.193 472 P CA -0.086 63.046 63.100 0.053 0.000 0.765 472 P CB 0.872 32.580 31.700 0.014 0.000 0.823 473 R N 2.241 122.758 120.500 0.028 0.000 2.139 473 R HA -0.087 4.264 4.340 0.018 0.000 0.243 473 R C 0.552 176.855 176.300 0.004 0.000 1.145 473 R CA 1.361 57.471 56.100 0.016 0.000 0.976 473 R CB -0.303 29.997 30.300 -0.000 0.000 0.866 473 R HN 0.391 nan 8.270 nan 0.000 0.449 474 L N -1.086 120.136 121.223 -0.002 0.000 2.350 474 L HA 0.342 4.693 4.340 0.018 0.000 0.260 474 L C -1.381 175.486 176.870 -0.005 0.000 1.015 474 L CA -0.650 54.185 54.840 -0.007 0.000 0.821 474 L CB 2.167 44.219 42.059 -0.013 0.000 1.370 474 L HN -0.038 nan 8.230 nan 0.000 0.416 475 E N 1.866 122.063 120.200 -0.006 0.000 2.751 475 E HA 0.207 4.568 4.350 0.018 0.000 0.219 475 E C -1.368 175.235 176.600 0.005 0.000 1.060 475 E CA -0.350 56.037 56.400 -0.021 0.000 0.893 475 E CB 0.137 29.810 29.700 -0.045 0.000 1.300 475 E HN 0.734 nan 8.360 nan 0.000 0.433 476 H N 1.157 120.172 119.070 -0.093 0.000 2.630 476 H HA 0.494 5.061 4.556 0.018 0.000 0.343 476 H C -1.417 173.858 175.328 -0.089 0.000 1.232 476 H CA -0.334 55.659 56.048 -0.092 0.000 1.294 476 H CB 1.331 31.027 29.762 -0.111 0.000 1.746 476 H HN 0.424 nan 8.280 nan 0.000 0.593 477 H N 0.105 118.503 119.070 -1.119 0.000 3.046 477 H HA 0.339 4.905 4.556 0.018 0.000 0.363 477 H C -1.190 173.714 175.328 -0.708 0.000 1.203 477 H CA -0.471 55.118 56.048 -0.765 0.000 1.169 477 H CB 0.889 30.343 29.762 -0.512 0.000 1.851 477 H HN 0.739 nan 8.280 nan 0.000 0.546 478 H N 1.325 119.541 119.070 -1.424 0.000 2.748 478 H HA 0.410 4.976 4.556 0.018 0.000 0.315 478 H C -0.553 174.319 175.328 -0.759 0.000 1.429 478 H CA -0.904 54.582 56.048 -0.936 0.000 1.444 478 H CB 1.568 30.846 29.762 -0.807 0.000 1.827 478 H HN 0.581 nan 8.280 nan 0.000 0.754 479 H N 0.453 119.240 119.070 -0.472 0.000 3.275 479 H HA 0.149 4.716 4.556 0.019 0.000 0.326 479 H C -0.754 174.423 175.328 -0.252 0.000 1.096 479 H CA -0.643 55.243 56.048 -0.270 0.000 1.579 479 H CB 0.727 30.399 29.762 -0.150 0.000 1.834 479 H HN 0.485 nan 8.280 nan 0.000 0.510 480 H N 0.000 119.111 119.070 0.069 0.000 2.539 480 H HA 0.000 4.567 4.556 0.018 0.000 0.296 480 H CA 0.000 56.092 56.048 0.072 0.000 1.023 480 H CB 0.000 29.846 29.762 0.140 0.000 1.292 480 H HN 0.000 nan 8.280 nan 0.000 0.496