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 2zs1_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSCcSSEDRA NVMHNWDAAW SAAYSDRRVA LAQAVFASLF SRDAAAQGLF DATA SEQUENCE SGVSADNPDS ADFRAHCVRV VNGLDVAINM LNDPAVLNEQ LAHLSAQHQA DATA SEQUENCE RAGVAAAHFD VMAEAFAEVM PQVSSCFSSD SWNRcFARIA NGISAGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 S N 1.753 117.446 115.700 -0.013 0.000 2.600 2 S HA 0.647 5.119 4.470 0.002 0.000 0.265 2 S C 0.072 174.657 174.600 -0.025 0.000 1.325 2 S CA -0.368 57.823 58.200 -0.014 0.000 1.002 2 S CB 0.189 63.384 63.200 -0.007 0.000 0.921 2 S HN 0.814 nan 8.310 nan 0.000 0.554 3 C N 1.317 120.601 119.300 -0.027 0.000 2.417 3 C HA 0.594 5.055 4.460 0.002 0.000 0.324 3 C C 0.692 175.656 174.990 -0.043 0.000 1.240 3 C CA -1.082 57.914 59.018 -0.037 0.000 1.632 3 C CB 0.465 28.184 27.740 -0.034 0.000 2.241 3 C HN 1.053 nan 8.230 nan 0.000 0.499 4 c N 5.156 123.721 118.600 -0.059 0.000 2.252 4 c HA 0.514 5.086 4.570 0.002 0.000 0.342 4 c C 1.071 175.125 174.090 -0.060 0.000 1.110 4 c CA -0.153 56.135 56.329 -0.069 0.000 1.581 4 c CB -2.025 40.424 42.510 -0.102 0.000 2.087 4 c HN 1.029 nan 8.230 nan 0.000 0.500 5 S N 4.186 119.858 115.700 -0.046 0.000 2.634 5 S HA 0.236 4.707 4.470 0.002 0.000 0.261 5 S C 1.291 175.867 174.600 -0.039 0.000 1.271 5 S CA 0.155 58.331 58.200 -0.039 0.000 0.985 5 S CB 1.072 64.254 63.200 -0.030 0.000 0.968 5 S HN 1.253 nan 8.310 nan 0.000 0.568 6 S N 0.344 116.024 115.700 -0.033 0.000 2.399 6 S HA -0.148 4.323 4.470 0.002 0.000 0.231 6 S C 1.352 175.938 174.600 -0.024 0.000 1.022 6 S CA 1.188 59.370 58.200 -0.030 0.000 0.983 6 S CB -0.829 62.355 63.200 -0.026 0.000 0.803 6 S HN 0.793 nan 8.310 nan 0.000 0.480 7 E N 1.791 121.978 120.200 -0.022 0.000 2.072 7 E HA -0.069 4.282 4.350 0.002 0.000 0.191 7 E C 1.772 178.364 176.600 -0.015 0.000 0.985 7 E CA 1.347 57.737 56.400 -0.018 0.000 0.801 7 E CB -0.265 29.424 29.700 -0.018 0.000 0.750 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 D N 0.351 120.738 120.400 -0.021 0.000 2.123 8 D HA -0.132 4.510 4.640 0.002 0.000 0.196 8 D C 1.943 178.232 176.300 -0.017 0.000 0.992 8 D CA 0.990 54.977 54.000 -0.021 0.000 0.833 8 D CB -0.157 40.621 40.800 -0.036 0.000 0.954 8 D HN 0.106 nan 8.370 nan 0.000 0.455 9 R N 0.757 121.238 120.500 -0.031 0.000 2.081 9 R HA -0.033 4.309 4.340 0.002 0.000 0.235 9 R C 2.367 178.670 176.300 0.005 0.000 1.131 9 R CA 1.219 57.298 56.100 -0.035 0.000 0.960 9 R CB -0.286 29.983 30.300 -0.052 0.000 0.856 9 R HN 0.093 nan 8.270 nan 0.000 0.436 10 A N 1.686 124.514 122.820 0.013 0.000 1.883 10 A HA -0.217 4.105 4.320 0.002 0.000 0.217 10 A C 1.738 179.373 177.584 0.085 0.000 1.186 10 A CA 1.705 53.766 52.037 0.039 0.000 0.624 10 A CB -0.502 18.506 19.000 0.014 0.000 0.822 10 A HN 0.254 nan 8.150 nan 0.000 0.444 11 N N 0.074 118.814 118.700 0.066 0.000 2.084 11 N HA -0.118 4.623 4.740 0.002 0.000 0.190 11 N C 1.719 177.340 175.510 0.186 0.000 1.030 11 N CA 1.652 54.761 53.050 0.099 0.000 0.849 11 N CB -0.676 37.837 38.487 0.043 0.000 1.012 11 N HN 0.261 nan 8.380 nan 0.000 0.423 12 V N 1.601 121.610 119.914 0.159 0.000 2.307 12 V HA -0.159 3.962 4.120 0.002 0.000 0.245 12 V C 2.290 178.560 176.094 0.294 0.000 1.045 12 V CA 1.347 63.798 62.300 0.253 0.000 1.024 12 V CB -0.427 31.462 31.823 0.109 0.000 0.651 12 V HN 0.253 nan 8.190 nan 0.000 0.449 13 M N -0.756 118.954 119.600 0.183 0.000 2.159 13 M HA -0.199 4.282 4.480 0.002 0.000 0.263 13 M C 2.220 178.668 176.300 0.246 0.000 1.063 13 M CA 2.134 57.544 55.300 0.184 0.000 1.110 13 M CB -0.629 32.025 32.600 0.091 0.000 1.374 13 M HN 0.468 nan 8.290 nan 0.000 0.411 14 H N 0.491 119.656 119.070 0.158 0.000 2.299 14 H HA -0.063 4.494 4.556 0.002 0.000 0.302 14 H C 1.647 177.093 175.328 0.195 0.000 1.078 14 H CA 2.238 58.373 56.048 0.146 0.000 1.323 14 H CB -0.094 29.730 29.762 0.104 0.000 1.381 14 H HN 0.398 nan 8.280 nan 0.000 0.498 15 N N -0.479 118.396 118.700 0.291 0.000 2.069 15 N HA -0.219 4.523 4.740 0.002 0.000 0.191 15 N C 1.817 177.503 175.510 0.293 0.000 1.031 15 N CA 0.929 54.155 53.050 0.293 0.000 0.852 15 N CB -0.283 38.474 38.487 0.450 0.000 1.018 15 N HN 0.468 nan 8.380 nan 0.000 0.423 16 W N 2.281 123.698 121.300 0.194 0.000 2.354 16 W HA -0.201 4.460 4.660 0.001 0.000 0.315 16 W C 1.813 178.409 176.519 0.128 0.000 1.206 16 W CA 1.702 59.164 57.345 0.196 0.000 1.290 16 W CB -0.444 29.136 29.460 0.200 0.000 1.152 16 W HN 0.129 nan 8.180 nan 0.000 0.489 17 D N 0.271 120.778 120.400 0.178 0.000 2.123 17 D HA -0.182 4.460 4.640 0.002 0.000 0.196 17 D C 2.250 178.552 176.300 0.002 0.000 0.992 17 D CA 2.436 56.462 54.000 0.044 0.000 0.833 17 D CB -0.433 40.384 40.800 0.029 0.000 0.954 17 D HN 0.026 nan 8.370 nan 0.000 0.455 18 A N 0.010 122.779 122.820 -0.086 0.000 2.015 18 A HA 0.137 4.458 4.320 0.002 0.000 0.219 18 A C 2.212 179.773 177.584 -0.039 0.000 1.163 18 A CA 1.731 53.706 52.037 -0.102 0.000 0.646 18 A CB -0.639 18.241 19.000 -0.199 0.000 0.806 18 A HN 0.341 nan 8.150 nan 0.000 0.448 19 A N -2.210 120.586 122.820 -0.040 0.000 2.238 19 A HA 0.180 4.501 4.320 0.002 0.000 0.210 19 A C 0.808 178.341 177.584 -0.085 0.000 1.179 19 A CA -0.451 51.540 52.037 -0.077 0.000 0.827 19 A CB -0.287 18.645 19.000 -0.113 0.000 0.856 19 A HN 0.693 nan 8.150 nan 0.000 0.488 20 W N 1.237 122.369 121.300 -0.281 0.000 2.238 20 W HA 0.372 5.033 4.660 0.002 0.000 0.321 20 W C -0.234 176.199 176.519 -0.144 0.000 1.293 20 W CA 0.128 57.304 57.345 -0.282 0.000 1.204 20 W CB 0.900 30.206 29.460 -0.257 0.000 1.167 20 W HN 0.175 nan 8.180 nan 0.000 0.553 21 S N 4.735 120.066 115.700 -0.614 0.000 2.434 21 S HA 0.431 4.903 4.470 0.002 0.000 0.318 21 S C 0.636 174.877 174.600 -0.599 0.000 1.062 21 S CA -0.012 57.918 58.200 -0.449 0.000 1.116 21 S CB 1.087 64.071 63.200 -0.360 0.000 0.977 21 S HN 0.565 nan 8.310 nan 0.000 0.480 22 A N 4.166 126.884 122.820 -0.170 0.000 2.119 22 A HA 0.446 4.767 4.320 0.002 0.000 0.216 22 A C 1.863 179.450 177.584 0.005 0.000 1.152 22 A CA 0.927 53.003 52.037 0.064 0.000 0.708 22 A CB -0.330 18.826 19.000 0.261 0.000 0.805 22 A HN 1.161 nan 8.150 nan 0.000 0.460 23 A N -2.383 120.405 122.820 -0.052 0.000 2.382 23 A HA 0.571 4.893 4.320 0.002 0.000 0.228 23 A C -0.011 177.287 177.584 -0.477 0.000 1.217 23 A CA 0.025 51.948 52.037 -0.191 0.000 0.923 23 A CB 0.306 19.219 19.000 -0.145 0.000 0.979 23 A HN 0.344 nan 8.150 nan 0.000 0.515 24 Y N -0.992 119.226 120.300 -0.136 0.000 2.492 24 Y HA 0.339 4.891 4.550 0.002 0.000 0.346 24 Y C 1.297 177.083 175.900 -0.190 0.000 0.997 24 Y CA -0.277 57.744 58.100 -0.133 0.000 1.025 24 Y CB 2.082 40.471 38.460 -0.118 0.000 1.263 24 Y HN 0.105 nan 8.280 nan 0.000 0.454 25 S N -1.225 114.479 115.700 0.007 0.000 2.528 25 S HA -0.059 4.413 4.470 0.002 0.000 0.219 25 S C 0.809 175.367 174.600 -0.070 0.000 0.985 25 S CA 0.689 58.849 58.200 -0.066 0.000 0.914 25 S CB 0.021 63.203 63.200 -0.031 0.000 0.776 25 S HN 0.702 nan 8.310 nan 0.000 0.526 26 D N 2.407 122.787 120.400 -0.033 0.000 2.123 26 D HA -0.096 4.546 4.640 0.002 0.000 0.196 26 D C 2.019 178.262 176.300 -0.095 0.000 0.992 26 D CA 1.119 55.087 54.000 -0.053 0.000 0.833 26 D CB -0.298 40.472 40.800 -0.051 0.000 0.954 26 D HN 0.468 nan 8.370 nan 0.000 0.455 27 R N 0.660 121.075 120.500 -0.143 0.000 2.081 27 R HA -0.108 4.233 4.340 0.002 0.000 0.235 27 R C 2.344 178.531 176.300 -0.187 0.000 1.131 27 R CA 1.301 57.295 56.100 -0.177 0.000 0.960 27 R CB 0.046 30.207 30.300 -0.232 0.000 0.856 27 R HN 0.217 nan 8.270 nan 0.000 0.436 28 R N -0.253 120.103 120.500 -0.239 0.000 2.092 28 R HA -0.039 4.302 4.340 0.002 0.000 0.231 28 R C 1.961 178.226 176.300 -0.059 0.000 1.119 28 R CA 1.445 57.442 56.100 -0.171 0.000 0.970 28 R CB -0.725 29.440 30.300 -0.225 0.000 0.864 28 R HN 0.067 nan 8.270 nan 0.000 0.440 29 V N 2.062 121.940 119.914 -0.061 0.000 2.295 29 V HA -0.248 3.873 4.120 0.002 0.000 0.246 29 V C 2.804 178.888 176.094 -0.018 0.000 1.049 29 V CA 2.070 64.354 62.300 -0.026 0.000 1.024 29 V CB -0.779 31.031 31.823 -0.021 0.000 0.648 29 V HN 0.567 nan 8.190 nan 0.000 0.447 30 A N -0.515 122.278 122.820 -0.045 0.000 1.902 30 A HA -0.195 4.126 4.320 0.002 0.000 0.217 30 A C 2.268 179.815 177.584 -0.062 0.000 1.181 30 A CA 2.072 54.081 52.037 -0.046 0.000 0.623 30 A CB -0.553 18.407 19.000 -0.068 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.443 31 L N -0.637 120.540 121.223 -0.078 0.000 1.989 31 L HA -0.191 4.151 4.340 0.002 0.000 0.211 31 L C 2.875 179.677 176.870 -0.112 0.000 1.071 31 L CA 1.701 56.484 54.840 -0.095 0.000 0.749 31 L CB -0.412 41.613 42.059 -0.057 0.000 0.890 31 L HN 0.394 nan 8.230 nan 0.000 0.431 32 A N -0.928 121.870 122.820 -0.037 0.000 1.902 32 A HA -0.269 4.052 4.320 0.002 0.000 0.217 32 A C 2.097 179.709 177.584 0.047 0.000 1.181 32 A CA 1.763 53.783 52.037 -0.028 0.000 0.623 32 A CB -0.596 18.469 19.000 0.108 0.000 0.818 32 A HN 0.649 nan 8.150 nan 0.000 0.443 33 Q N -0.691 119.165 119.800 0.094 0.000 2.096 33 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 33 Q C 2.415 178.444 176.000 0.048 0.000 0.982 33 Q CA 1.538 57.445 55.803 0.173 0.000 0.850 33 Q CB -0.398 28.418 28.738 0.130 0.000 0.901 33 Q HN 0.705 nan 8.270 nan 0.000 0.422 34 A N 0.149 122.929 122.820 -0.068 0.000 1.930 34 A HA -0.120 4.202 4.320 0.002 0.000 0.217 34 A C 2.312 179.748 177.584 -0.247 0.000 1.175 34 A CA 1.156 53.111 52.037 -0.136 0.000 0.627 34 A CB -0.580 18.325 19.000 -0.157 0.000 0.815 34 A HN 0.210 nan 8.150 nan 0.000 0.443 35 V N -1.137 118.537 119.914 -0.400 0.000 2.295 35 V HA -0.245 3.876 4.120 0.002 0.000 0.246 35 V C 2.315 178.024 176.094 -0.642 0.000 1.049 35 V CA 2.141 64.043 62.300 -0.663 0.000 1.024 35 V CB -0.959 30.195 31.823 -1.115 0.000 0.648 35 V HN 0.560 nan 8.190 nan 0.000 0.447 36 F N 0.726 120.436 119.950 -0.399 0.000 2.134 36 F HA -0.100 4.428 4.527 0.002 0.000 0.299 36 F C 2.429 177.819 175.800 -0.682 0.000 1.097 36 F CA 1.258 58.862 58.000 -0.661 0.000 1.264 36 F CB -1.122 37.623 39.000 -0.426 0.000 1.001 36 F HN 0.087 nan 8.300 nan 0.000 0.479 37 A N -1.048 121.690 122.820 -0.137 0.000 1.908 37 A HA -0.234 4.087 4.320 0.002 0.000 0.218 37 A C 2.418 179.957 177.584 -0.074 0.000 1.181 37 A CA 2.120 54.131 52.037 -0.043 0.000 0.627 37 A CB -1.253 17.739 19.000 -0.013 0.000 0.818 37 A HN 0.342 nan 8.150 nan 0.000 0.445 38 S N -0.797 114.812 115.700 -0.153 0.000 2.355 38 S HA -0.143 4.329 4.470 0.002 0.000 0.222 38 S C 1.962 176.498 174.600 -0.106 0.000 1.031 38 S CA 1.488 59.612 58.200 -0.128 0.000 0.993 38 S CB -0.492 62.601 63.200 -0.178 0.000 0.859 38 S HN 0.549 nan 8.310 nan 0.000 0.453 39 L N 0.848 121.942 121.223 -0.215 0.000 2.012 39 L HA -0.016 4.326 4.340 0.002 0.000 0.210 39 L C 1.887 178.813 176.870 0.094 0.000 1.073 39 L CA 2.094 56.854 54.840 -0.132 0.000 0.748 39 L CB -0.972 40.904 42.059 -0.306 0.000 0.891 39 L HN 0.330 nan 8.230 nan 0.000 0.431 40 F N -0.874 119.120 119.950 0.073 0.000 2.325 40 F HA -0.035 4.493 4.527 0.003 0.000 0.299 40 F C 2.941 178.767 175.800 0.043 0.000 1.090 40 F CA 1.010 59.051 58.000 0.069 0.000 1.392 40 F CB -1.604 37.421 39.000 0.042 0.000 1.053 40 F HN 0.240 nan 8.300 nan 0.000 0.521 41 S N 0.216 116.029 115.700 0.189 0.000 2.368 41 S HA -0.145 4.326 4.470 0.002 0.000 0.224 41 S C 2.230 176.886 174.600 0.094 0.000 1.029 41 S CA 1.111 59.375 58.200 0.107 0.000 0.988 41 S CB -0.060 63.172 63.200 0.054 0.000 0.838 41 S HN 0.347 nan 8.310 nan 0.000 0.462 42 R N 0.143 120.699 120.500 0.094 0.000 2.119 42 R HA 0.146 4.487 4.340 0.002 0.000 0.222 42 R C -0.060 176.309 176.300 0.114 0.000 1.088 42 R CA 1.105 57.255 56.100 0.084 0.000 0.984 42 R CB 0.044 30.385 30.300 0.067 0.000 0.884 42 R HN 0.265 nan 8.270 nan 0.000 0.447 43 D N -0.824 119.676 120.400 0.167 0.000 2.364 43 D HA 0.227 4.868 4.640 0.002 0.000 0.251 43 D C 0.150 176.579 176.300 0.214 0.000 1.282 43 D CA -0.206 53.909 54.000 0.193 0.000 0.927 43 D CB 1.149 42.101 40.800 0.253 0.000 1.267 43 D HN 0.037 nan 8.370 nan 0.000 0.531 44 A N 2.467 125.372 122.820 0.142 0.000 1.978 44 A HA -0.006 4.316 4.320 0.002 0.000 0.220 44 A C 2.106 179.728 177.584 0.063 0.000 1.170 44 A CA 1.835 53.929 52.037 0.095 0.000 0.636 44 A CB -0.256 18.777 19.000 0.054 0.000 0.810 44 A HN 0.550 nan 8.150 nan 0.000 0.448 45 A N -0.214 122.663 122.820 0.094 0.000 2.015 45 A HA 0.204 4.525 4.320 0.002 0.000 0.219 45 A C 2.415 180.057 177.584 0.097 0.000 1.163 45 A CA 1.742 53.827 52.037 0.081 0.000 0.646 45 A CB -0.839 18.225 19.000 0.107 0.000 0.806 45 A HN 1.052 nan 8.150 nan 0.000 0.448 46 A N -0.638 122.297 122.820 0.192 0.000 1.978 46 A HA -0.254 4.067 4.320 0.002 0.000 0.220 46 A C 2.126 179.829 177.584 0.199 0.000 1.170 46 A CA 1.789 53.970 52.037 0.239 0.000 0.636 46 A CB -0.571 18.694 19.000 0.442 0.000 0.810 46 A HN 0.671 nan 8.150 nan 0.000 0.448 47 Q N -0.623 119.095 119.800 -0.137 0.000 2.135 47 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 47 Q C 1.995 177.867 176.000 -0.213 0.000 0.981 47 Q CA 1.573 56.986 55.803 -0.650 0.000 0.856 47 Q CB -0.547 27.618 28.738 -0.955 0.000 0.902 47 Q HN 0.619 nan 8.270 nan 0.000 0.425 48 G N 0.733 109.456 108.800 -0.128 0.000 2.462 48 G HA2 -0.225 3.736 3.960 0.002 0.000 0.220 48 G HA3 -0.225 3.736 3.960 0.002 0.000 0.220 48 G C 1.268 176.109 174.900 -0.099 0.000 1.121 48 G CA 0.648 45.692 45.100 -0.095 0.000 0.758 48 G HN 0.341 nan 8.290 nan 0.000 0.559 49 L N -0.967 120.173 121.223 -0.138 0.000 2.362 49 L HA 0.117 4.459 4.340 0.002 0.000 0.219 49 L C 1.457 178.042 176.870 -0.475 0.000 1.134 49 L CA 0.407 55.050 54.840 -0.329 0.000 0.807 49 L CB -0.143 41.616 42.059 -0.501 0.000 0.927 49 L HN 0.136 nan 8.230 nan 0.000 0.447 50 F N -1.235 118.659 119.950 -0.094 0.000 2.647 50 F HA 0.074 4.602 4.527 0.002 0.000 0.300 50 F C 2.235 177.963 175.800 -0.121 0.000 1.106 50 F CA 0.070 58.005 58.000 -0.108 0.000 1.313 50 F CB -0.312 38.665 39.000 -0.039 0.000 1.007 50 F HN 0.020 nan 8.300 nan 0.000 0.536 51 S N -0.597 115.094 115.700 -0.015 0.000 2.419 51 S HA -0.134 4.337 4.470 0.002 0.000 0.233 51 S C 2.309 176.899 174.600 -0.016 0.000 1.016 51 S CA 1.211 59.391 58.200 -0.033 0.000 0.974 51 S CB -0.897 62.271 63.200 -0.053 0.000 0.786 51 S HN 0.396 nan 8.310 nan 0.000 0.492 52 G N 0.994 109.781 108.800 -0.021 0.000 2.598 52 G HA2 0.108 4.069 3.960 0.002 0.000 0.215 52 G HA3 0.108 4.069 3.960 0.002 0.000 0.215 52 G C 0.986 175.896 174.900 0.017 0.000 1.131 52 G CA 0.758 45.851 45.100 -0.012 0.000 0.785 52 G HN 1.044 nan 8.290 nan 0.000 0.539 53 V N -3.898 116.044 119.914 0.046 0.000 2.988 53 V HA 0.458 4.579 4.120 0.002 0.000 0.356 53 V C 0.725 176.926 176.094 0.178 0.000 1.380 53 V CA -0.048 62.313 62.300 0.101 0.000 1.184 53 V CB -0.419 31.434 31.823 0.051 0.000 1.204 53 V HN 0.168 nan 8.190 nan 0.000 0.530 54 S N 0.634 116.380 115.700 0.078 0.000 3.682 54 S HA -0.268 4.203 4.470 0.002 0.000 0.354 54 S C 1.580 176.124 174.600 -0.094 0.000 1.034 54 S CA 0.931 59.143 58.200 0.021 0.000 1.084 54 S CB -1.608 61.624 63.200 0.055 0.000 0.903 54 S HN 1.618 nan 8.310 nan 0.000 0.470 55 A N 1.145 123.854 122.820 -0.185 0.000 2.024 55 A HA -0.156 4.165 4.320 0.002 0.000 0.220 55 A C 1.764 179.040 177.584 -0.513 0.000 1.164 55 A CA 1.983 53.649 52.037 -0.619 0.000 0.643 55 A CB -0.616 18.143 19.000 -0.401 0.000 0.806 55 A HN 0.887 nan 8.150 nan 0.000 0.451 56 D N -0.674 119.552 120.400 -0.290 0.000 2.263 56 D HA -0.117 4.524 4.640 0.002 0.000 0.208 56 D C 0.635 176.829 176.300 -0.175 0.000 0.971 56 D CA 1.199 55.072 54.000 -0.211 0.000 0.867 56 D CB -0.293 40.424 40.800 -0.138 0.000 0.929 56 D HN 0.348 nan 8.370 nan 0.000 0.492 57 N N -0.076 118.518 118.700 -0.177 0.000 2.746 57 N HA 0.176 4.917 4.740 0.002 0.000 0.250 57 N C -2.088 173.348 175.510 -0.123 0.000 1.146 57 N CA -2.239 50.743 53.050 -0.113 0.000 0.828 57 N CB 1.317 39.776 38.487 -0.046 0.000 1.158 57 N HN -0.176 nan 8.380 nan 0.000 0.519 58 P HA -0.053 nan 4.420 nan 0.000 0.225 58 P C -0.069 177.345 177.300 0.190 0.000 1.148 58 P CA 0.969 64.000 63.100 -0.115 0.000 0.779 58 P CB 0.555 32.188 31.700 -0.111 0.000 0.780 59 D N -0.180 120.273 120.400 0.089 0.000 2.340 59 D HA -0.000 4.641 4.640 0.002 0.000 0.220 59 D C 0.943 177.298 176.300 0.091 0.000 1.039 59 D CA 0.355 54.410 54.000 0.091 0.000 0.866 59 D CB 0.057 40.884 40.800 0.045 0.000 0.913 59 D HN 0.277 nan 8.370 nan 0.000 0.523 60 S N -0.042 115.721 115.700 0.105 0.000 2.579 60 S HA 0.325 4.796 4.470 0.002 0.000 0.275 60 S C 1.512 176.177 174.600 0.109 0.000 1.345 60 S CA -0.182 58.074 58.200 0.092 0.000 1.031 60 S CB 1.999 65.250 63.200 0.086 0.000 0.892 60 S HN 0.083 nan 8.310 nan 0.000 0.529 61 A N 1.434 124.299 122.820 0.075 0.000 1.908 61 A HA -0.121 4.200 4.320 0.002 0.000 0.218 61 A C 1.856 179.485 177.584 0.076 0.000 1.181 61 A CA 1.914 53.990 52.037 0.064 0.000 0.627 61 A CB -1.287 17.741 19.000 0.046 0.000 0.818 61 A HN 0.967 nan 8.150 nan 0.000 0.445 62 D N -1.248 119.206 120.400 0.090 0.000 2.106 62 D HA -0.187 4.454 4.640 0.002 0.000 0.191 62 D C 1.607 177.995 176.300 0.146 0.000 0.997 62 D CA 1.548 55.610 54.000 0.103 0.000 0.834 62 D CB -0.315 40.543 40.800 0.098 0.000 0.956 62 D HN 0.355 nan 8.370 nan 0.000 0.448 63 F N 0.980 120.946 119.950 0.027 0.000 2.206 63 F HA 0.093 4.621 4.527 0.002 0.000 0.298 63 F C 2.376 178.210 175.800 0.056 0.000 1.090 63 F CA 0.986 59.001 58.000 0.026 0.000 1.323 63 F CB -0.070 38.922 39.000 -0.014 0.000 1.028 63 F HN -0.137 nan 8.300 nan 0.000 0.492 64 R N -0.144 120.384 120.500 0.047 0.000 2.096 64 R HA -0.114 4.228 4.340 0.002 0.000 0.235 64 R C 2.425 178.691 176.300 -0.057 0.000 1.127 64 R CA 1.145 57.231 56.100 -0.024 0.000 0.968 64 R CB -0.798 29.526 30.300 0.040 0.000 0.861 64 R HN 0.337 nan 8.270 nan 0.000 0.440 65 A N 0.530 123.344 122.820 -0.011 0.000 1.902 65 A HA -0.250 4.071 4.320 0.002 0.000 0.217 65 A C 1.917 179.493 177.584 -0.012 0.000 1.181 65 A CA 1.870 53.909 52.037 0.003 0.000 0.623 65 A CB -0.728 18.294 19.000 0.037 0.000 0.818 65 A HN 0.419 nan 8.150 nan 0.000 0.443 66 H N -0.516 118.463 119.070 -0.153 0.000 2.319 66 H HA -0.175 4.382 4.556 0.003 0.000 0.299 66 H C 2.026 177.244 175.328 -0.184 0.000 1.092 66 H CA 2.116 58.052 56.048 -0.187 0.000 1.302 66 H CB -0.798 28.755 29.762 -0.349 0.000 1.373 66 H HN 0.426 nan 8.280 nan 0.000 0.497 67 C N -0.544 118.514 119.300 -0.404 0.000 2.398 67 C HA -0.155 4.306 4.460 0.002 0.000 0.276 67 C C 3.006 177.952 174.990 -0.073 0.000 1.222 67 C CA 1.116 59.995 59.018 -0.232 0.000 1.746 67 C CB -1.008 26.626 27.740 -0.177 0.000 2.039 67 C HN 0.502 nan 8.230 nan 0.000 0.470 68 V N 0.919 120.803 119.914 -0.051 0.000 2.287 68 V HA -0.256 3.865 4.120 0.002 0.000 0.248 68 V C 2.576 178.704 176.094 0.058 0.000 1.053 68 V CA 2.029 64.341 62.300 0.022 0.000 1.027 68 V CB -0.680 31.153 31.823 0.018 0.000 0.646 68 V HN 0.523 nan 8.190 nan 0.000 0.447 69 R N -0.435 120.070 120.500 0.008 0.000 2.083 69 R HA -0.135 4.207 4.340 0.002 0.000 0.237 69 R C 2.234 178.577 176.300 0.071 0.000 1.137 69 R CA 1.588 57.714 56.100 0.043 0.000 0.951 69 R CB -0.698 29.622 30.300 0.035 0.000 0.851 69 R HN 0.420 nan 8.270 nan 0.000 0.434 70 V N 0.629 120.542 119.914 -0.001 0.000 2.307 70 V HA -0.196 3.925 4.120 0.002 0.000 0.245 70 V C 2.369 178.610 176.094 0.246 0.000 1.045 70 V CA 1.589 63.963 62.300 0.123 0.000 1.024 70 V CB -0.306 31.597 31.823 0.133 0.000 0.651 70 V HN 0.123 nan 8.190 nan 0.000 0.449 71 V N 0.518 120.602 119.914 0.284 0.000 2.427 71 V HA -0.223 3.898 4.120 0.002 0.000 0.248 71 V C 2.130 178.515 176.094 0.485 0.000 1.051 71 V CA 2.231 64.809 62.300 0.464 0.000 1.048 71 V CB -0.955 31.133 31.823 0.442 0.000 0.666 71 V HN 0.564 nan 8.190 nan 0.000 0.456 72 N N 0.609 119.518 118.700 0.349 0.000 2.354 72 N HA -0.037 4.705 4.740 0.002 0.000 0.179 72 N C 1.868 177.497 175.510 0.198 0.000 1.021 72 N CA 1.083 54.328 53.050 0.326 0.000 0.887 72 N CB -0.433 38.211 38.487 0.262 0.000 0.974 72 N HN 0.458 nan 8.380 nan 0.000 0.437 73 G N 0.572 109.470 108.800 0.164 0.000 2.418 73 G HA2 -0.206 3.756 3.960 0.002 0.000 0.217 73 G HA3 -0.206 3.756 3.960 0.002 0.000 0.217 73 G C 1.406 176.328 174.900 0.037 0.000 1.158 73 G CA 0.507 45.673 45.100 0.109 0.000 0.771 73 G HN 0.227 nan 8.290 nan 0.000 0.545 74 L N 0.862 122.115 121.223 0.049 0.000 2.109 74 L HA 0.088 4.429 4.340 0.002 0.000 0.207 74 L C 2.210 178.920 176.870 -0.268 0.000 1.086 74 L CA 2.336 57.095 54.840 -0.135 0.000 0.760 74 L CB -0.582 41.413 42.059 -0.107 0.000 0.910 74 L HN 0.290 nan 8.230 nan 0.000 0.437 75 D N -1.310 119.072 120.400 -0.030 0.000 2.117 75 D HA -0.188 4.453 4.640 0.002 0.000 0.197 75 D C 2.090 178.292 176.300 -0.164 0.000 0.987 75 D CA 1.545 55.502 54.000 -0.073 0.000 0.829 75 D CB 0.069 40.918 40.800 0.083 0.000 0.961 75 D HN 0.186 nan 8.370 nan 0.000 0.460 76 V N 0.664 120.529 119.914 -0.082 0.000 2.295 76 V HA -0.211 3.910 4.120 0.002 0.000 0.246 76 V C 2.571 178.583 176.094 -0.136 0.000 1.049 76 V CA 1.802 64.051 62.300 -0.085 0.000 1.024 76 V CB -0.972 30.829 31.823 -0.036 0.000 0.648 76 V HN 0.365 nan 8.190 nan 0.000 0.447 77 A N -0.147 122.573 122.820 -0.167 0.000 1.902 77 A HA -0.187 4.135 4.320 0.002 0.000 0.217 77 A C 2.197 179.624 177.584 -0.262 0.000 1.181 77 A CA 1.977 53.890 52.037 -0.206 0.000 0.623 77 A CB -0.576 18.280 19.000 -0.240 0.000 0.818 77 A HN 0.499 nan 8.150 nan 0.000 0.443 78 I N 0.064 120.416 120.570 -0.363 0.000 2.226 78 I HA -0.259 3.913 4.170 0.002 0.000 0.245 78 I C 1.914 177.883 176.117 -0.247 0.000 1.100 78 I CA 1.193 62.256 61.300 -0.395 0.000 1.374 78 I CB -0.422 37.172 38.000 -0.676 0.000 1.057 78 I HN 0.382 nan 8.210 nan 0.000 0.413 79 N N 0.497 119.072 118.700 -0.208 0.000 2.512 79 N HA -0.055 4.686 4.740 0.002 0.000 0.183 79 N C 1.507 176.953 175.510 -0.107 0.000 1.073 79 N CA 0.983 53.955 53.050 -0.131 0.000 0.911 79 N CB 0.108 38.525 38.487 -0.116 0.000 0.964 79 N HN 0.432 nan 8.380 nan 0.000 0.447 80 M N -0.017 119.509 119.600 -0.124 0.000 2.428 80 M HA 0.144 4.625 4.480 0.002 0.000 0.239 80 M C 1.534 177.770 176.300 -0.107 0.000 1.121 80 M CA -0.014 55.224 55.300 -0.103 0.000 1.019 80 M CB 0.361 32.900 32.600 -0.103 0.000 1.485 80 M HN 0.005 nan 8.290 nan 0.000 0.484 81 L N 0.454 121.603 121.223 -0.123 0.000 2.191 81 L HA -0.201 4.141 4.340 0.002 0.000 0.212 81 L C 1.562 178.380 176.870 -0.086 0.000 1.103 81 L CA 0.855 55.623 54.840 -0.120 0.000 0.769 81 L CB -0.448 41.530 42.059 -0.135 0.000 0.908 81 L HN 0.404 nan 8.230 nan 0.000 0.438 82 N N -0.911 117.748 118.700 -0.069 0.000 2.398 82 N HA -0.049 4.692 4.740 0.002 0.000 0.188 82 N C 0.028 175.509 175.510 -0.048 0.000 1.122 82 N CA 0.544 53.563 53.050 -0.051 0.000 0.866 82 N CB 0.108 38.573 38.487 -0.037 0.000 0.970 82 N HN 0.143 nan 8.380 nan 0.000 0.462 83 D N 0.022 120.388 120.400 -0.056 0.000 2.613 83 D HA 0.183 4.824 4.640 0.002 0.000 0.312 83 D C -1.767 174.498 176.300 -0.058 0.000 1.202 83 D CA -1.882 52.088 54.000 -0.051 0.000 0.825 83 D CB 1.047 41.819 40.800 -0.047 0.000 1.113 83 D HN 0.000 nan 8.370 nan 0.000 0.502 84 P HA -0.139 nan 4.420 nan 0.000 0.219 84 P C 1.264 178.530 177.300 -0.058 0.000 1.146 84 P CA 0.636 63.696 63.100 -0.066 0.000 0.808 84 P CB 0.380 32.041 31.700 -0.065 0.000 0.779 85 A N 0.085 122.877 122.820 -0.048 0.000 1.908 85 A HA -0.127 4.194 4.320 0.002 0.000 0.218 85 A C 2.463 180.021 177.584 -0.043 0.000 1.181 85 A CA 1.907 53.919 52.037 -0.042 0.000 0.627 85 A CB -1.550 17.429 19.000 -0.035 0.000 0.818 85 A HN 0.103 nan 8.150 nan 0.000 0.445 86 V N -0.478 119.408 119.914 -0.046 0.000 2.407 86 V HA -0.167 3.954 4.120 0.002 0.000 0.245 86 V C 2.428 178.488 176.094 -0.056 0.000 1.041 86 V CA 1.620 63.892 62.300 -0.048 0.000 1.040 86 V CB -0.728 31.065 31.823 -0.049 0.000 0.671 86 V HN 0.579 nan 8.190 nan 0.000 0.455 87 L N 1.165 122.347 121.223 -0.068 0.000 2.021 87 L HA -0.244 4.098 4.340 0.002 0.000 0.215 87 L C 2.182 179.008 176.870 -0.073 0.000 1.074 87 L CA 2.158 56.948 54.840 -0.083 0.000 0.760 87 L CB -1.029 40.969 42.059 -0.102 0.000 0.889 87 L HN 0.320 nan 8.230 nan 0.000 0.433 88 N N -0.297 118.364 118.700 -0.064 0.000 2.149 88 N HA -0.171 4.570 4.740 0.002 0.000 0.188 88 N C 1.724 177.212 175.510 -0.036 0.000 1.019 88 N CA 1.439 54.456 53.050 -0.056 0.000 0.857 88 N CB -0.250 38.207 38.487 -0.050 0.000 0.997 88 N HN 0.483 nan 8.380 nan 0.000 0.426 89 E N 0.537 120.720 120.200 -0.028 0.000 2.072 89 E HA -0.172 4.179 4.350 0.002 0.000 0.191 89 E C 1.913 178.521 176.600 0.013 0.000 0.985 89 E CA 0.693 57.088 56.400 -0.008 0.000 0.801 89 E CB -0.266 29.424 29.700 -0.017 0.000 0.750 89 E HN 0.372 nan 8.360 nan 0.000 0.452 90 Q N 0.982 120.774 119.800 -0.014 0.000 2.050 90 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 90 Q C 2.229 178.251 176.000 0.037 0.000 0.980 90 Q CA 1.191 56.995 55.803 0.001 0.000 0.840 90 Q CB -0.299 28.414 28.738 -0.042 0.000 0.898 90 Q HN 0.268 nan 8.270 nan 0.000 0.424 91 L N -0.354 120.859 121.223 -0.017 0.000 2.141 91 L HA -0.059 4.282 4.340 0.002 0.000 0.209 91 L C 2.379 179.244 176.870 -0.009 0.000 1.094 91 L CA 0.866 55.683 54.840 -0.039 0.000 0.763 91 L CB -0.795 41.205 42.059 -0.099 0.000 0.908 91 L HN 0.290 nan 8.230 nan 0.000 0.437 92 A N -0.426 122.397 122.820 0.006 0.000 1.933 92 A HA -0.281 4.040 4.320 0.002 0.000 0.218 92 A C 2.092 179.707 177.584 0.052 0.000 1.175 92 A CA 1.828 53.873 52.037 0.014 0.000 0.628 92 A CB -0.753 18.254 19.000 0.013 0.000 0.814 92 A HN 0.481 nan 8.150 nan 0.000 0.444 93 H N -0.178 118.893 119.070 0.001 0.000 2.321 93 H HA 0.001 4.558 4.556 0.002 0.000 0.300 93 H C 1.786 177.148 175.328 0.055 0.000 1.087 93 H CA 2.007 58.068 56.048 0.021 0.000 1.319 93 H CB -0.218 29.554 29.762 0.016 0.000 1.379 93 H HN 0.355 nan 8.280 nan 0.000 0.501 94 L N -0.808 120.508 121.223 0.155 0.000 2.083 94 L HA -0.187 4.154 4.340 0.002 0.000 0.209 94 L C 2.780 179.780 176.870 0.217 0.000 1.083 94 L CA 1.349 56.305 54.840 0.193 0.000 0.752 94 L CB -0.578 41.591 42.059 0.183 0.000 0.899 94 L HN 0.315 nan 8.230 nan 0.000 0.433 95 S N -0.234 115.516 115.700 0.083 0.000 2.359 95 S HA -0.229 4.243 4.470 0.002 0.000 0.224 95 S C 2.178 176.816 174.600 0.063 0.000 1.035 95 S CA 1.369 59.597 58.200 0.048 0.000 1.018 95 S CB -0.147 63.034 63.200 -0.031 0.000 0.876 95 S HN 0.449 nan 8.310 nan 0.000 0.448 96 A N 0.895 123.713 122.820 -0.004 0.000 1.917 96 A HA -0.206 4.116 4.320 0.002 0.000 0.219 96 A C 2.144 179.702 177.584 -0.043 0.000 1.182 96 A CA 1.928 53.941 52.037 -0.041 0.000 0.633 96 A CB -0.878 18.061 19.000 -0.101 0.000 0.819 96 A HN 0.743 nan 8.150 nan 0.000 0.448 97 Q N -1.623 118.137 119.800 -0.067 0.000 2.124 97 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 97 Q C 1.951 177.887 176.000 -0.107 0.000 0.977 97 Q CA 1.794 57.535 55.803 -0.102 0.000 0.850 97 Q CB -0.245 28.420 28.738 -0.122 0.000 0.901 97 Q HN 0.892 nan 8.270 nan 0.000 0.429 98 H N 0.067 119.173 119.070 0.059 0.000 2.436 98 H HA -0.016 4.541 4.556 0.002 0.000 0.294 98 H C 1.859 177.235 175.328 0.079 0.000 1.048 98 H CA 0.903 57.020 56.048 0.114 0.000 1.353 98 H CB 0.188 30.094 29.762 0.240 0.000 1.414 98 H HN 0.223 nan 8.280 nan 0.000 0.536 99 Q N 0.026 119.908 119.800 0.137 0.000 2.181 99 Q HA -0.096 4.245 4.340 0.002 0.000 0.205 99 Q C 2.185 178.208 176.000 0.038 0.000 0.980 99 Q CA 1.135 56.983 55.803 0.076 0.000 0.862 99 Q CB -0.013 28.749 28.738 0.041 0.000 0.905 99 Q HN 0.509 nan 8.270 nan 0.000 0.429 100 A N 0.484 123.309 122.820 0.008 0.000 2.209 100 A HA -0.041 4.280 4.320 0.002 0.000 0.212 100 A C 0.408 177.978 177.584 -0.024 0.000 1.158 100 A CA 0.361 52.388 52.037 -0.016 0.000 0.742 100 A CB 0.178 19.156 19.000 -0.037 0.000 0.790 100 A HN 0.011 nan 8.150 nan 0.000 0.472 101 R N 0.574 121.064 120.500 -0.018 0.000 2.239 101 R HA 0.502 4.843 4.340 0.002 0.000 0.332 101 R C -0.198 176.095 176.300 -0.013 0.000 0.988 101 R CA -0.152 55.923 56.100 -0.042 0.000 0.859 101 R CB 0.195 30.445 30.300 -0.084 0.000 1.148 101 R HN 0.238 nan 8.270 nan 0.000 0.482 102 A N 1.095 123.904 122.820 -0.018 0.000 2.546 102 A HA 0.398 4.719 4.320 0.002 0.000 0.243 102 A C 1.364 178.951 177.584 0.005 0.000 1.063 102 A CA 1.103 53.141 52.037 0.002 0.000 0.757 102 A CB -0.178 18.819 19.000 -0.005 0.000 0.991 102 A HN 0.939 nan 8.150 nan 0.000 0.503 103 G N 1.199 110.028 108.800 0.048 0.000 2.234 103 G HA2 -0.185 3.776 3.960 0.002 0.000 0.235 103 G HA3 -0.185 3.776 3.960 0.002 0.000 0.235 103 G C 0.288 175.286 174.900 0.163 0.000 0.997 103 G CA -0.010 45.141 45.100 0.086 0.000 0.623 103 G HN 1.440 nan 8.290 nan 0.000 0.514 104 V N 1.865 121.854 119.914 0.124 0.000 2.479 104 V HA 0.556 4.677 4.120 0.002 0.000 0.281 104 V C 0.803 177.121 176.094 0.373 0.000 1.031 104 V CA 0.755 63.189 62.300 0.224 0.000 1.038 104 V CB 0.852 32.800 31.823 0.210 0.000 0.981 104 V HN 1.292 nan 8.190 nan 0.000 0.478 105 A N 4.269 127.451 122.820 0.604 0.000 2.469 105 A HA 0.834 5.156 4.320 0.002 0.000 0.299 105 A C 1.020 178.848 177.584 0.405 0.000 1.098 105 A CA -0.042 52.210 52.037 0.358 0.000 0.737 105 A CB 1.539 20.628 19.000 0.148 0.000 1.312 105 A HN 1.055 nan 8.150 nan 0.000 0.414 106 A N 0.505 123.477 122.820 0.254 0.000 1.948 106 A HA 0.102 4.423 4.320 0.002 0.000 0.220 106 A C 2.241 179.990 177.584 0.275 0.000 1.177 106 A CA 2.722 54.907 52.037 0.248 0.000 0.636 106 A CB -1.010 18.040 19.000 0.082 0.000 0.815 106 A HN 1.932 nan 8.150 nan 0.000 0.449 107 A N -0.848 122.046 122.820 0.123 0.000 1.972 107 A HA -0.192 4.129 4.320 0.002 0.000 0.219 107 A C 1.828 179.471 177.584 0.098 0.000 1.169 107 A CA 1.793 53.863 52.037 0.055 0.000 0.635 107 A CB -0.939 18.020 19.000 -0.068 0.000 0.810 107 A HN 0.752 nan 8.150 nan 0.000 0.446 108 H N -2.259 116.932 119.070 0.200 0.000 2.421 108 H HA -0.087 4.470 4.556 0.002 0.000 0.298 108 H C 1.597 176.960 175.328 0.058 0.000 1.087 108 H CA 1.717 57.838 56.048 0.121 0.000 1.330 108 H CB -0.203 29.604 29.762 0.076 0.000 1.388 108 H HN 0.590 nan 8.280 nan 0.000 0.526 109 F N 0.666 120.772 119.950 0.260 0.000 2.259 109 F HA -0.151 4.377 4.527 0.002 0.000 0.298 109 F C 1.954 177.891 175.800 0.230 0.000 1.088 109 F CA 0.807 58.943 58.000 0.226 0.000 1.358 109 F CB 0.083 39.164 39.000 0.136 0.000 1.040 109 F HN 0.169 nan 8.300 nan 0.000 0.505 110 D N 0.019 120.611 120.400 0.320 0.000 2.117 110 D HA -0.127 4.515 4.640 0.002 0.000 0.198 110 D C 2.497 178.907 176.300 0.183 0.000 0.982 110 D CA 1.291 55.426 54.000 0.226 0.000 0.828 110 D CB -0.528 40.367 40.800 0.159 0.000 0.967 110 D HN 0.123 nan 8.370 nan 0.000 0.464 111 V N 1.266 121.281 119.914 0.167 0.000 2.427 111 V HA -0.193 3.928 4.120 0.002 0.000 0.248 111 V C 2.466 178.623 176.094 0.104 0.000 1.051 111 V CA 1.208 63.586 62.300 0.129 0.000 1.048 111 V CB -0.422 31.492 31.823 0.152 0.000 0.666 111 V HN 0.173 nan 8.190 nan 0.000 0.456 112 M N 0.055 119.738 119.600 0.138 0.000 2.254 112 M HA -0.071 4.410 4.480 0.002 0.000 0.265 112 M C 2.155 178.563 176.300 0.179 0.000 1.066 112 M CA 1.705 57.080 55.300 0.126 0.000 1.123 112 M CB -0.219 32.480 32.600 0.165 0.000 1.388 112 M HN 0.359 nan 8.290 nan 0.000 0.425 113 A N 0.532 123.483 122.820 0.219 0.000 1.908 113 A HA -0.216 4.106 4.320 0.002 0.000 0.218 113 A C 1.799 179.389 177.584 0.010 0.000 1.181 113 A CA 2.037 54.086 52.037 0.020 0.000 0.627 113 A CB -0.791 18.352 19.000 0.238 0.000 0.818 113 A HN 0.657 nan 8.150 nan 0.000 0.445 114 E N -0.290 119.944 120.200 0.056 0.000 2.085 114 E HA -0.143 4.209 4.350 0.002 0.000 0.194 114 E C 2.327 178.910 176.600 -0.028 0.000 0.994 114 E CA 1.025 57.443 56.400 0.029 0.000 0.801 114 E CB -0.310 29.412 29.700 0.037 0.000 0.743 114 E HN 0.637 nan 8.360 nan 0.000 0.453 115 A N 0.737 123.515 122.820 -0.070 0.000 1.877 115 A HA -0.178 4.144 4.320 0.002 0.000 0.216 115 A C 1.926 179.351 177.584 -0.266 0.000 1.186 115 A CA 1.208 53.130 52.037 -0.192 0.000 0.620 115 A CB -0.814 18.014 19.000 -0.287 0.000 0.822 115 A HN 0.185 nan 8.150 nan 0.000 0.443 116 F N 0.210 120.017 119.950 -0.237 0.000 2.171 116 F HA -0.116 4.412 4.527 0.002 0.000 0.300 116 F C 2.769 178.394 175.800 -0.293 0.000 1.090 116 F CA 1.144 58.989 58.000 -0.258 0.000 1.293 116 F CB -0.369 38.467 39.000 -0.274 0.000 1.013 116 F HN 0.261 nan 8.300 nan 0.000 0.486 117 A N -0.668 122.153 122.820 0.002 0.000 1.969 117 A HA -0.219 4.103 4.320 0.002 0.000 0.218 117 A C 2.170 179.699 177.584 -0.092 0.000 1.169 117 A CA 1.770 53.811 52.037 0.007 0.000 0.635 117 A CB -0.737 18.326 19.000 0.107 0.000 0.810 117 A HN 0.466 nan 8.150 nan 0.000 0.445 118 E N -0.357 119.772 120.200 -0.118 0.000 2.107 118 E HA -0.086 4.265 4.350 0.002 0.000 0.191 118 E C 1.694 178.163 176.600 -0.218 0.000 0.982 118 E CA 1.316 57.633 56.400 -0.138 0.000 0.809 118 E CB 0.017 29.645 29.700 -0.119 0.000 0.756 118 E HN 0.334 nan 8.360 nan 0.000 0.459 119 V N 0.939 120.682 119.914 -0.286 0.000 2.500 119 V HA -0.162 3.959 4.120 0.002 0.000 0.243 119 V C 2.372 178.219 176.094 -0.410 0.000 1.039 119 V CA 0.888 62.997 62.300 -0.319 0.000 1.053 119 V CB -0.197 31.411 31.823 -0.358 0.000 0.695 119 V HN 0.344 nan 8.190 nan 0.000 0.463 120 M N 0.045 119.294 119.600 -0.584 0.000 2.108 120 M HA -0.100 4.381 4.480 0.002 0.000 0.261 120 M C -0.103 175.547 176.300 -1.082 0.000 1.066 120 M CA 1.943 56.687 55.300 -0.926 0.000 1.107 120 M CB -2.492 29.204 32.600 -1.507 0.000 1.356 120 M HN 0.274 nan 8.290 nan 0.000 0.406 121 P HA -0.098 nan 4.420 nan 0.000 0.228 121 P C 1.079 178.205 177.300 -0.291 0.000 1.151 121 P CA 1.041 63.811 63.100 -0.550 0.000 0.770 121 P CB -0.202 31.359 31.700 -0.232 0.000 0.786 122 Q N -0.944 118.680 119.800 -0.294 0.000 2.425 122 Q HA 0.044 4.385 4.340 0.002 0.000 0.204 122 Q C 1.481 177.373 176.000 -0.181 0.000 0.933 122 Q CA 0.748 56.436 55.803 -0.193 0.000 0.939 122 Q CB 0.193 28.827 28.738 -0.173 0.000 1.044 122 Q HN 0.262 nan 8.270 nan 0.000 0.513 123 V N -5.120 114.657 119.914 -0.229 0.000 3.497 123 V HA 0.290 4.411 4.120 0.002 0.000 0.272 123 V C 0.372 176.374 176.094 -0.152 0.000 1.474 123 V CA -0.247 61.943 62.300 -0.183 0.000 1.025 123 V CB 1.390 33.097 31.823 -0.194 0.000 0.820 123 V HN 0.000 nan 8.190 nan 0.000 0.437 124 S N 1.412 117.009 115.700 -0.172 0.000 2.449 124 S HA 0.636 5.107 4.470 0.002 0.000 0.310 124 S C 0.070 174.692 174.600 0.036 0.000 1.096 124 S CA -0.186 57.985 58.200 -0.049 0.000 1.095 124 S CB 1.347 64.551 63.200 0.007 0.000 1.007 124 S HN 0.604 nan 8.310 nan 0.000 0.474 125 S N 2.729 118.465 115.700 0.060 0.000 2.548 125 S HA 0.227 4.699 4.470 0.002 0.000 0.277 125 S C 0.387 175.073 174.600 0.143 0.000 1.315 125 S CA -0.507 57.742 58.200 0.081 0.000 1.050 125 S CB 0.270 63.504 63.200 0.057 0.000 0.918 125 S HN 1.051 nan 8.310 nan 0.000 0.497 126 C N 2.343 121.723 119.300 0.134 0.000 4.167 126 C HA -0.196 4.265 4.460 0.002 0.000 0.302 126 C C 0.332 175.432 174.990 0.184 0.000 1.384 126 C CA -0.098 59.002 59.018 0.137 0.000 2.041 126 C CB -2.659 25.154 27.740 0.122 0.000 1.303 126 C HN 0.823 nan 8.230 nan 0.000 0.718 127 F N 1.621 121.600 119.950 0.048 0.000 2.495 127 F HA 0.409 4.937 4.527 0.002 0.000 0.365 127 F C 0.680 176.524 175.800 0.074 0.000 1.090 127 F CA 0.409 58.441 58.000 0.055 0.000 1.235 127 F CB 0.749 39.745 39.000 -0.006 0.000 1.119 127 F HN 0.246 nan 8.300 nan 0.000 0.562 128 S N 4.425 119.772 115.700 -0.588 0.000 2.642 128 S HA 0.157 4.629 4.470 0.002 0.000 0.309 128 S C 1.168 175.348 174.600 -0.700 0.000 1.125 128 S CA -0.017 57.913 58.200 -0.450 0.000 1.055 128 S CB -0.296 62.796 63.200 -0.180 0.000 1.157 128 S HN 0.876 nan 8.310 nan 0.000 0.513 129 S N 3.544 118.911 115.700 -0.555 0.000 2.368 129 S HA -0.146 4.326 4.470 0.002 0.000 0.225 129 S C 1.244 175.825 174.600 -0.033 0.000 1.030 129 S CA 1.295 59.330 58.200 -0.276 0.000 0.999 129 S CB -0.481 62.743 63.200 0.039 0.000 0.844 129 S HN 0.662 nan 8.310 nan 0.000 0.459 130 D N 1.698 122.078 120.400 -0.034 0.000 2.117 130 D HA 0.013 4.654 4.640 0.002 0.000 0.197 130 D C 2.268 178.577 176.300 0.016 0.000 0.987 130 D CA 1.446 55.453 54.000 0.012 0.000 0.829 130 D CB -0.632 40.167 40.800 -0.001 0.000 0.961 130 D HN 0.445 nan 8.370 nan 0.000 0.460 131 S N -0.067 115.625 115.700 -0.014 0.000 2.368 131 S HA -0.136 4.335 4.470 0.002 0.000 0.225 131 S C 1.665 176.284 174.600 0.031 0.000 1.030 131 S CA 0.542 58.740 58.200 -0.003 0.000 0.999 131 S CB -0.241 62.953 63.200 -0.010 0.000 0.844 131 S HN 0.456 nan 8.310 nan 0.000 0.459 132 W N 3.101 124.346 121.300 -0.092 0.000 2.335 132 W HA -0.154 4.507 4.660 0.001 0.000 0.311 132 W C 1.563 178.142 176.519 0.100 0.000 1.213 132 W CA 1.391 58.756 57.345 0.033 0.000 1.274 132 W CB -0.711 28.811 29.460 0.103 0.000 1.148 132 W HN 0.288 nan 8.180 nan 0.000 0.498 133 N N 0.466 119.305 118.700 0.231 0.000 2.104 133 N HA -0.178 4.564 4.740 0.002 0.000 0.190 133 N C 1.860 177.394 175.510 0.041 0.000 1.024 133 N CA 1.740 54.891 53.050 0.168 0.000 0.853 133 N CB -0.723 37.870 38.487 0.176 0.000 1.008 133 N HN 0.298 nan 8.380 nan 0.000 0.424 134 R N -0.161 120.339 120.500 -0.001 0.000 2.075 134 R HA 0.060 4.402 4.340 0.002 0.000 0.232 134 R C 2.217 178.456 176.300 -0.102 0.000 1.126 134 R CA 1.064 57.142 56.100 -0.037 0.000 0.963 134 R CB -0.283 29.997 30.300 -0.033 0.000 0.858 134 R HN 0.274 nan 8.270 nan 0.000 0.435 135 c N -0.432 118.066 118.600 -0.169 0.000 2.485 135 c HA 0.039 4.611 4.570 0.002 0.000 0.278 135 c C 2.259 176.116 174.090 -0.388 0.000 1.356 135 c CA -0.323 55.850 56.329 -0.260 0.000 1.747 135 c CB -0.883 41.471 42.510 -0.261 0.000 2.001 135 c HN 0.406 nan 8.230 nan 0.000 0.501 136 F N 2.542 122.105 119.950 -0.645 0.000 2.126 136 F HA -0.127 4.401 4.527 0.002 0.000 0.299 136 F C 2.393 178.005 175.800 -0.313 0.000 1.096 136 F CA 1.602 59.225 58.000 -0.629 0.000 1.255 136 F CB -0.357 38.220 39.000 -0.705 0.000 0.997 136 F HN 0.171 nan 8.300 nan 0.000 0.479 137 A N 0.273 123.052 122.820 -0.068 0.000 1.908 137 A HA -0.261 4.060 4.320 0.002 0.000 0.218 137 A C 2.162 179.639 177.584 -0.179 0.000 1.181 137 A CA 1.943 53.943 52.037 -0.062 0.000 0.627 137 A CB -0.816 18.180 19.000 -0.007 0.000 0.818 137 A HN 0.398 nan 8.150 nan 0.000 0.445 138 R N 0.252 120.630 120.500 -0.204 0.000 2.091 138 R HA -0.083 4.258 4.340 0.002 0.000 0.238 138 R C 1.726 177.866 176.300 -0.268 0.000 1.136 138 R CA 2.095 58.071 56.100 -0.206 0.000 0.959 138 R CB -0.747 29.436 30.300 -0.195 0.000 0.856 138 R HN 0.572 nan 8.270 nan 0.000 0.437 139 I N -0.068 120.271 120.570 -0.386 0.000 2.162 139 I HA -0.131 4.041 4.170 0.002 0.000 0.238 139 I C 2.360 178.211 176.117 -0.442 0.000 1.076 139 I CA 1.177 62.214 61.300 -0.439 0.000 1.353 139 I CB -0.507 37.135 38.000 -0.598 0.000 1.063 139 I HN 0.318 nan 8.210 nan 0.000 0.408 140 A N 1.080 123.566 122.820 -0.557 0.000 1.908 140 A HA -0.240 4.081 4.320 0.002 0.000 0.218 140 A C 2.017 179.379 177.584 -0.370 0.000 1.181 140 A CA 2.115 53.920 52.037 -0.386 0.000 0.627 140 A CB -0.777 18.104 19.000 -0.198 0.000 0.818 140 A HN 0.429 nan 8.150 nan 0.000 0.445 141 N N 0.131 118.667 118.700 -0.272 0.000 2.223 141 N HA -0.099 4.642 4.740 0.002 0.000 0.185 141 N C 1.767 177.124 175.510 -0.255 0.000 1.016 141 N CA 1.386 54.296 53.050 -0.233 0.000 0.863 141 N CB -0.758 37.639 38.487 -0.150 0.000 0.983 141 N HN 0.496 nan 8.380 nan 0.000 0.429 142 G N 0.813 109.464 108.800 -0.248 0.000 2.408 142 G HA2 -0.120 3.841 3.960 0.002 0.000 0.217 142 G HA3 -0.120 3.841 3.960 0.002 0.000 0.217 142 G C 1.596 176.356 174.900 -0.233 0.000 1.150 142 G CA 0.285 45.260 45.100 -0.208 0.000 0.776 142 G HN 0.277 nan 8.290 nan 0.000 0.542 143 I N 1.645 122.019 120.570 -0.326 0.000 2.353 143 I HA -0.114 4.058 4.170 0.002 0.000 0.248 143 I C 2.882 178.681 176.117 -0.529 0.000 1.119 143 I CA 1.420 62.502 61.300 -0.362 0.000 1.417 143 I CB -0.121 37.652 38.000 -0.378 0.000 1.078 143 I HN 0.304 nan 8.210 nan 0.000 0.421 144 S N 1.042 116.272 115.700 -0.783 0.000 2.562 144 S HA 0.243 4.715 4.470 0.002 0.000 0.221 144 S C 1.162 175.573 174.600 -0.314 0.000 0.975 144 S CA -0.148 57.601 58.200 -0.752 0.000 0.918 144 S CB -0.394 62.268 63.200 -0.897 0.000 0.772 144 S HN 0.241 nan 8.310 nan 0.000 0.531 145 A N 1.045 123.719 122.820 -0.242 0.000 2.546 145 A HA 0.499 4.820 4.320 0.002 0.000 0.243 145 A C 1.517 179.046 177.584 -0.092 0.000 1.063 145 A CA 0.278 52.233 52.037 -0.138 0.000 0.757 145 A CB -1.090 17.839 19.000 -0.118 0.000 0.991 145 A HN 1.601 nan 8.150 nan 0.000 0.503 146 G N 0.604 109.369 108.800 -0.059 0.000 2.157 146 G HA2 -0.080 3.881 3.960 0.002 0.000 0.248 146 G HA3 -0.080 3.881 3.960 0.002 0.000 0.248 146 G C -0.116 174.779 174.900 -0.009 0.000 0.979 146 G CA 0.819 45.902 45.100 -0.029 0.000 0.650 146 G HN 1.970 nan 8.290 nan 0.000 0.529 147 L N 0.000 121.217 121.223 -0.010 0.000 2.949 147 L HA 0.000 4.341 4.340 0.002 0.000 0.249 147 L CA 0.000 54.861 54.840 0.035 0.000 0.813 147 L CB 0.000 42.108 42.059 0.081 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502