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 2zs0_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 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 S N 1.866 117.561 115.700 -0.008 0.000 2.528 2 S HA 0.382 4.853 4.470 0.002 0.000 0.277 2 S C 0.463 175.050 174.600 -0.022 0.000 1.297 2 S CA -0.343 57.850 58.200 -0.011 0.000 1.052 2 S CB -0.067 63.131 63.200 -0.003 0.000 0.917 2 S HN 0.845 nan 8.310 nan 0.000 0.492 3 C N 3.176 122.461 119.300 -0.025 0.000 2.536 3 C HA 0.272 4.733 4.460 0.002 0.000 0.396 3 C C 1.211 176.176 174.990 -0.042 0.000 1.279 3 C CA -1.083 57.913 59.018 -0.036 0.000 2.148 3 C CB -0.428 27.292 27.740 -0.033 0.000 2.584 3 C HN 0.921 nan 8.230 nan 0.000 0.579 4 c N 5.648 124.214 118.600 -0.058 0.000 2.345 4 c HA 0.449 5.020 4.570 0.002 0.000 0.349 4 c C 1.081 175.135 174.090 -0.059 0.000 1.130 4 c CA -0.335 55.953 56.329 -0.068 0.000 1.574 4 c CB -2.168 40.281 42.510 -0.101 0.000 2.108 4 c HN 1.033 nan 8.230 nan 0.000 0.516 5 S N 4.640 120.312 115.700 -0.046 0.000 2.624 5 S HA 0.239 4.710 4.470 0.002 0.000 0.263 5 S C 1.216 175.793 174.600 -0.039 0.000 1.287 5 S CA 0.046 58.223 58.200 -0.038 0.000 0.990 5 S CB 1.088 64.271 63.200 -0.029 0.000 0.950 5 S HN 0.798 nan 8.310 nan 0.000 0.561 6 S N 1.093 116.773 115.700 -0.033 0.000 2.374 6 S HA -0.165 4.306 4.470 0.002 0.000 0.227 6 S C 1.791 176.377 174.600 -0.024 0.000 1.037 6 S CA 1.990 60.173 58.200 -0.030 0.000 1.024 6 S CB -0.740 62.445 63.200 -0.025 0.000 0.861 6 S HN 0.830 nan 8.310 nan 0.000 0.456 7 E N 1.191 121.378 120.200 -0.022 0.000 2.077 7 E HA -0.112 4.239 4.350 0.002 0.000 0.193 7 E C 1.792 178.383 176.600 -0.015 0.000 0.989 7 E CA 1.195 57.585 56.400 -0.018 0.000 0.800 7 E CB -0.204 29.485 29.700 -0.018 0.000 0.746 7 E HN 0.373 nan 8.360 nan 0.000 0.452 8 D N 0.294 120.681 120.400 -0.021 0.000 2.097 8 D HA -0.128 4.514 4.640 0.002 0.000 0.195 8 D C 1.958 178.248 176.300 -0.018 0.000 0.989 8 D CA 0.979 54.966 54.000 -0.021 0.000 0.827 8 D CB -0.177 40.601 40.800 -0.036 0.000 0.966 8 D HN 0.112 nan 8.370 nan 0.000 0.456 9 R N 0.819 121.300 120.500 -0.032 0.000 2.091 9 R HA -0.056 4.285 4.340 0.002 0.000 0.238 9 R C 2.370 178.672 176.300 0.004 0.000 1.136 9 R CA 1.295 57.373 56.100 -0.036 0.000 0.959 9 R CB -0.314 29.955 30.300 -0.052 0.000 0.856 9 R HN 0.098 nan 8.270 nan 0.000 0.437 10 A N 1.626 124.453 122.820 0.012 0.000 1.908 10 A HA -0.204 4.117 4.320 0.002 0.000 0.218 10 A C 1.734 179.370 177.584 0.087 0.000 1.181 10 A CA 1.650 53.711 52.037 0.039 0.000 0.627 10 A CB -0.468 18.541 19.000 0.014 0.000 0.818 10 A HN 0.253 nan 8.150 nan 0.000 0.445 11 N N 0.089 118.830 118.700 0.068 0.000 2.084 11 N HA -0.112 4.630 4.740 0.002 0.000 0.190 11 N C 1.714 177.337 175.510 0.188 0.000 1.030 11 N CA 1.617 54.730 53.050 0.105 0.000 0.849 11 N CB -0.648 37.866 38.487 0.045 0.000 1.012 11 N HN 0.261 nan 8.380 nan 0.000 0.423 12 V N 1.604 121.613 119.914 0.158 0.000 2.307 12 V HA -0.165 3.956 4.120 0.002 0.000 0.245 12 V C 2.304 178.571 176.094 0.287 0.000 1.045 12 V CA 1.357 63.806 62.300 0.249 0.000 1.024 12 V CB -0.428 31.452 31.823 0.096 0.000 0.651 12 V HN 0.246 nan 8.190 nan 0.000 0.449 13 M N -0.705 119.002 119.600 0.178 0.000 2.159 13 M HA -0.206 4.275 4.480 0.002 0.000 0.263 13 M C 2.245 178.691 176.300 0.244 0.000 1.063 13 M CA 2.236 57.645 55.300 0.181 0.000 1.110 13 M CB -0.645 32.010 32.600 0.091 0.000 1.374 13 M HN 0.484 nan 8.290 nan 0.000 0.411 14 H N 0.446 119.609 119.070 0.154 0.000 2.321 14 H HA -0.078 4.479 4.556 0.002 0.000 0.300 14 H C 1.616 177.061 175.328 0.196 0.000 1.087 14 H CA 2.319 58.453 56.048 0.144 0.000 1.319 14 H CB -0.146 29.678 29.762 0.102 0.000 1.379 14 H HN 0.405 nan 8.280 nan 0.000 0.501 15 N N -0.495 118.350 118.700 0.243 0.000 2.084 15 N HA -0.208 4.533 4.740 0.002 0.000 0.190 15 N C 1.825 177.500 175.510 0.274 0.000 1.030 15 N CA 0.902 54.102 53.050 0.251 0.000 0.849 15 N CB -0.294 38.457 38.487 0.440 0.000 1.012 15 N HN 0.467 nan 8.380 nan 0.000 0.423 16 W N 2.333 123.746 121.300 0.188 0.000 2.355 16 W HA -0.203 4.457 4.660 0.001 0.000 0.309 16 W C 1.767 178.358 176.519 0.121 0.000 1.206 16 W CA 1.727 59.188 57.345 0.194 0.000 1.284 16 W CB -0.425 29.158 29.460 0.204 0.000 1.145 16 W HN 0.135 nan 8.180 nan 0.000 0.502 17 D N 0.304 120.808 120.400 0.174 0.000 2.123 17 D HA -0.185 4.456 4.640 0.002 0.000 0.196 17 D C 2.253 178.558 176.300 0.007 0.000 0.992 17 D CA 2.471 56.498 54.000 0.043 0.000 0.833 17 D CB -0.445 40.381 40.800 0.042 0.000 0.954 17 D HN 0.022 nan 8.370 nan 0.000 0.455 18 A N -0.021 122.751 122.820 -0.081 0.000 2.015 18 A HA 0.147 4.468 4.320 0.002 0.000 0.219 18 A C 2.207 179.765 177.584 -0.043 0.000 1.163 18 A CA 1.716 53.692 52.037 -0.102 0.000 0.646 18 A CB -0.624 18.240 19.000 -0.225 0.000 0.806 18 A HN 0.345 nan 8.150 nan 0.000 0.448 19 A N -2.220 120.572 122.820 -0.046 0.000 2.238 19 A HA 0.184 4.505 4.320 0.002 0.000 0.210 19 A C 0.802 178.336 177.584 -0.083 0.000 1.179 19 A CA -0.459 51.530 52.037 -0.080 0.000 0.827 19 A CB -0.284 18.644 19.000 -0.120 0.000 0.856 19 A HN 0.691 nan 8.150 nan 0.000 0.488 20 W N 0.938 122.068 121.300 -0.283 0.000 2.238 20 W HA 0.398 5.059 4.660 0.002 0.000 0.321 20 W C -0.528 175.904 176.519 -0.144 0.000 1.293 20 W CA -0.008 57.168 57.345 -0.282 0.000 1.204 20 W CB 0.869 30.178 29.460 -0.251 0.000 1.167 20 W HN 0.136 nan 8.180 nan 0.000 0.553 21 S N 4.304 119.645 115.700 -0.599 0.000 2.423 21 S HA 0.449 4.921 4.470 0.002 0.000 0.317 21 S C 0.721 174.956 174.600 -0.608 0.000 1.065 21 S CA -0.015 57.925 58.200 -0.433 0.000 1.111 21 S CB 1.122 64.120 63.200 -0.336 0.000 0.968 21 S HN 0.575 nan 8.310 nan 0.000 0.474 22 A N 3.997 126.704 122.820 -0.188 0.000 2.123 22 A HA 0.424 4.745 4.320 0.002 0.000 0.214 22 A C 1.736 179.314 177.584 -0.009 0.000 1.152 22 A CA 0.981 53.036 52.037 0.031 0.000 0.728 22 A CB -0.183 18.956 19.000 0.230 0.000 0.814 22 A HN 1.004 nan 8.150 nan 0.000 0.464 23 A N -2.415 120.369 122.820 -0.060 0.000 2.419 23 A HA 0.581 4.902 4.320 0.002 0.000 0.233 23 A C -0.057 177.237 177.584 -0.483 0.000 1.217 23 A CA -0.012 51.911 52.037 -0.189 0.000 0.944 23 A CB 0.361 19.282 19.000 -0.131 0.000 1.025 23 A HN 0.333 nan 8.150 nan 0.000 0.524 24 Y N -0.973 119.243 120.300 -0.139 0.000 2.524 24 Y HA 0.336 4.887 4.550 0.002 0.000 0.347 24 Y C 1.342 177.128 175.900 -0.190 0.000 1.005 24 Y CA -0.260 57.761 58.100 -0.133 0.000 1.025 24 Y CB 2.063 40.452 38.460 -0.118 0.000 1.275 24 Y HN 0.107 nan 8.280 nan 0.000 0.460 25 S N -1.205 114.499 115.700 0.006 0.000 2.496 25 S HA -0.065 4.406 4.470 0.002 0.000 0.224 25 S C 0.714 175.273 174.600 -0.068 0.000 0.996 25 S CA 0.990 59.151 58.200 -0.065 0.000 0.927 25 S CB -0.115 63.067 63.200 -0.030 0.000 0.774 25 S HN 0.760 nan 8.310 nan 0.000 0.524 26 D N 2.358 122.740 120.400 -0.029 0.000 2.116 26 D HA -0.141 4.501 4.640 0.002 0.000 0.193 26 D C 2.019 178.264 176.300 -0.092 0.000 0.998 26 D CA 1.497 55.466 54.000 -0.051 0.000 0.836 26 D CB -0.264 40.503 40.800 -0.054 0.000 0.951 26 D HN 0.446 nan 8.370 nan 0.000 0.449 27 R N 0.616 121.032 120.500 -0.141 0.000 2.075 27 R HA -0.104 4.237 4.340 0.002 0.000 0.232 27 R C 2.304 178.495 176.300 -0.182 0.000 1.126 27 R CA 1.282 57.278 56.100 -0.172 0.000 0.963 27 R CB 0.024 30.190 30.300 -0.224 0.000 0.858 27 R HN 0.254 nan 8.270 nan 0.000 0.435 28 R N -0.193 120.166 120.500 -0.234 0.000 2.115 28 R HA -0.041 4.300 4.340 0.002 0.000 0.230 28 R C 1.910 178.177 176.300 -0.055 0.000 1.111 28 R CA 1.463 57.462 56.100 -0.168 0.000 0.976 28 R CB -0.692 29.468 30.300 -0.234 0.000 0.870 28 R HN 0.071 nan 8.270 nan 0.000 0.445 29 V N 2.045 121.924 119.914 -0.057 0.000 2.295 29 V HA -0.235 3.887 4.120 0.002 0.000 0.246 29 V C 2.812 178.900 176.094 -0.011 0.000 1.049 29 V CA 2.033 64.321 62.300 -0.020 0.000 1.024 29 V CB -0.776 31.038 31.823 -0.014 0.000 0.648 29 V HN 0.573 nan 8.190 nan 0.000 0.447 30 A N -0.493 122.304 122.820 -0.039 0.000 1.902 30 A HA -0.211 4.110 4.320 0.002 0.000 0.217 30 A C 2.267 179.815 177.584 -0.060 0.000 1.181 30 A CA 2.143 54.154 52.037 -0.043 0.000 0.623 30 A CB -0.552 18.409 19.000 -0.065 0.000 0.818 30 A HN 0.506 nan 8.150 nan 0.000 0.443 31 L N -0.733 120.445 121.223 -0.075 0.000 1.994 31 L HA -0.157 4.184 4.340 0.002 0.000 0.208 31 L C 2.863 179.661 176.870 -0.120 0.000 1.071 31 L CA 1.629 56.412 54.840 -0.096 0.000 0.745 31 L CB -0.398 41.628 42.059 -0.056 0.000 0.892 31 L HN 0.386 nan 8.230 nan 0.000 0.431 32 A N -0.914 121.879 122.820 -0.045 0.000 1.902 32 A HA -0.259 4.062 4.320 0.002 0.000 0.217 32 A C 2.102 179.701 177.584 0.025 0.000 1.181 32 A CA 1.696 53.701 52.037 -0.053 0.000 0.623 32 A CB -0.575 18.483 19.000 0.097 0.000 0.818 32 A HN 0.639 nan 8.150 nan 0.000 0.443 33 Q N -0.657 119.202 119.800 0.098 0.000 2.096 33 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 33 Q C 2.406 178.434 176.000 0.046 0.000 0.982 33 Q CA 1.554 57.468 55.803 0.186 0.000 0.850 33 Q CB -0.394 28.430 28.738 0.143 0.000 0.901 33 Q HN 0.704 nan 8.270 nan 0.000 0.422 34 A N 0.127 122.903 122.820 -0.073 0.000 1.930 34 A HA -0.113 4.209 4.320 0.002 0.000 0.217 34 A C 2.312 179.742 177.584 -0.256 0.000 1.175 34 A CA 1.106 53.057 52.037 -0.143 0.000 0.627 34 A CB -0.564 18.339 19.000 -0.161 0.000 0.815 34 A HN 0.206 nan 8.150 nan 0.000 0.443 35 V N -1.097 118.569 119.914 -0.413 0.000 2.295 35 V HA -0.248 3.873 4.120 0.002 0.000 0.246 35 V C 2.315 178.019 176.094 -0.650 0.000 1.049 35 V CA 2.161 64.053 62.300 -0.679 0.000 1.024 35 V CB -0.969 30.163 31.823 -1.151 0.000 0.648 35 V HN 0.559 nan 8.190 nan 0.000 0.447 36 F N 0.718 120.431 119.950 -0.395 0.000 2.171 36 F HA -0.093 4.436 4.527 0.002 0.000 0.300 36 F C 2.413 177.793 175.800 -0.699 0.000 1.090 36 F CA 1.192 58.800 58.000 -0.655 0.000 1.293 36 F CB -1.111 37.640 39.000 -0.416 0.000 1.013 36 F HN 0.089 nan 8.300 nan 0.000 0.486 37 A N -1.105 121.620 122.820 -0.158 0.000 1.908 37 A HA -0.220 4.101 4.320 0.002 0.000 0.218 37 A C 2.420 179.949 177.584 -0.091 0.000 1.181 37 A CA 2.056 54.055 52.037 -0.064 0.000 0.627 37 A CB -1.200 17.785 19.000 -0.024 0.000 0.818 37 A HN 0.336 nan 8.150 nan 0.000 0.445 38 S N -0.813 114.788 115.700 -0.166 0.000 2.355 38 S HA -0.129 4.343 4.470 0.002 0.000 0.222 38 S C 1.953 176.483 174.600 -0.117 0.000 1.031 38 S CA 1.413 59.532 58.200 -0.136 0.000 0.993 38 S CB -0.477 62.614 63.200 -0.182 0.000 0.859 38 S HN 0.528 nan 8.310 nan 0.000 0.453 39 L N 0.844 121.931 121.223 -0.226 0.000 2.012 39 L HA -0.007 4.334 4.340 0.002 0.000 0.210 39 L C 1.879 178.785 176.870 0.059 0.000 1.073 39 L CA 2.082 56.833 54.840 -0.148 0.000 0.748 39 L CB -0.940 40.935 42.059 -0.306 0.000 0.891 39 L HN 0.325 nan 8.230 nan 0.000 0.431 40 F N -0.880 119.108 119.950 0.064 0.000 2.259 40 F HA -0.049 4.480 4.527 0.002 0.000 0.298 40 F C 2.952 178.775 175.800 0.037 0.000 1.088 40 F CA 1.049 59.084 58.000 0.058 0.000 1.358 40 F CB -1.604 37.412 39.000 0.026 0.000 1.040 40 F HN 0.227 nan 8.300 nan 0.000 0.505 41 S N 0.175 115.982 115.700 0.178 0.000 2.368 41 S HA -0.157 4.315 4.470 0.002 0.000 0.225 41 S C 2.245 176.898 174.600 0.089 0.000 1.030 41 S CA 1.186 59.446 58.200 0.101 0.000 0.999 41 S CB -0.070 63.159 63.200 0.048 0.000 0.844 41 S HN 0.343 nan 8.310 nan 0.000 0.459 42 R N 0.149 120.701 120.500 0.086 0.000 2.119 42 R HA 0.134 4.475 4.340 0.002 0.000 0.222 42 R C -0.048 176.318 176.300 0.111 0.000 1.088 42 R CA 1.149 57.297 56.100 0.080 0.000 0.984 42 R CB 0.033 30.370 30.300 0.063 0.000 0.884 42 R HN 0.270 nan 8.270 nan 0.000 0.447 43 D N -0.833 119.665 120.400 0.163 0.000 2.364 43 D HA 0.235 4.876 4.640 0.002 0.000 0.251 43 D C 0.155 176.585 176.300 0.216 0.000 1.282 43 D CA -0.228 53.886 54.000 0.191 0.000 0.927 43 D CB 1.203 42.152 40.800 0.249 0.000 1.267 43 D HN 0.043 nan 8.370 nan 0.000 0.531 44 A N 2.612 125.518 122.820 0.144 0.000 1.972 44 A HA 0.002 4.323 4.320 0.002 0.000 0.219 44 A C 2.078 179.704 177.584 0.070 0.000 1.169 44 A CA 1.810 53.907 52.037 0.100 0.000 0.635 44 A CB -0.259 18.775 19.000 0.057 0.000 0.810 44 A HN 0.555 nan 8.150 nan 0.000 0.446 45 A N -0.303 122.577 122.820 0.100 0.000 2.015 45 A HA 0.251 4.572 4.320 0.002 0.000 0.219 45 A C 2.391 180.041 177.584 0.110 0.000 1.163 45 A CA 1.613 53.703 52.037 0.088 0.000 0.646 45 A CB -0.788 18.277 19.000 0.110 0.000 0.806 45 A HN 1.017 nan 8.150 nan 0.000 0.448 46 A N -0.588 122.357 122.820 0.208 0.000 1.978 46 A HA -0.251 4.071 4.320 0.002 0.000 0.220 46 A C 2.115 179.848 177.584 0.248 0.000 1.170 46 A CA 1.759 53.959 52.037 0.272 0.000 0.636 46 A CB -0.565 18.714 19.000 0.465 0.000 0.810 46 A HN 0.658 nan 8.150 nan 0.000 0.448 47 Q N -0.632 119.108 119.800 -0.100 0.000 2.181 47 Q HA -0.163 4.178 4.340 0.002 0.000 0.205 47 Q C 1.996 177.879 176.000 -0.196 0.000 0.980 47 Q CA 1.528 56.949 55.803 -0.636 0.000 0.862 47 Q CB -0.532 27.610 28.738 -0.994 0.000 0.905 47 Q HN 0.632 nan 8.270 nan 0.000 0.429 48 G N 0.751 109.485 108.800 -0.109 0.000 2.450 48 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 48 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 48 G C 1.280 176.130 174.900 -0.085 0.000 1.130 48 G CA 0.650 45.701 45.100 -0.081 0.000 0.760 48 G HN 0.339 nan 8.290 nan 0.000 0.557 49 L N -0.956 120.199 121.223 -0.113 0.000 2.353 49 L HA 0.089 4.431 4.340 0.002 0.000 0.220 49 L C 1.476 178.061 176.870 -0.476 0.000 1.133 49 L CA 0.474 55.123 54.840 -0.318 0.000 0.798 49 L CB -0.162 41.602 42.059 -0.492 0.000 0.922 49 L HN 0.152 nan 8.230 nan 0.000 0.445 50 F N -1.327 118.569 119.950 -0.091 0.000 2.684 50 F HA 0.076 4.605 4.527 0.002 0.000 0.298 50 F C 2.214 177.944 175.800 -0.116 0.000 1.120 50 F CA 0.071 58.008 58.000 -0.105 0.000 1.332 50 F CB -0.270 38.712 39.000 -0.031 0.000 0.986 50 F HN 0.013 nan 8.300 nan 0.000 0.524 51 S N -0.511 115.182 115.700 -0.011 0.000 2.400 51 S HA -0.145 4.326 4.470 0.002 0.000 0.232 51 S C 2.295 176.886 174.600 -0.015 0.000 1.025 51 S CA 1.277 59.458 58.200 -0.030 0.000 0.993 51 S CB -0.918 62.251 63.200 -0.051 0.000 0.808 51 S HN 0.398 nan 8.310 nan 0.000 0.478 52 G N 0.903 109.689 108.800 -0.024 0.000 2.679 52 G HA2 0.135 4.096 3.960 0.002 0.000 0.212 52 G HA3 0.135 4.096 3.960 0.002 0.000 0.212 52 G C 0.960 175.867 174.900 0.012 0.000 1.137 52 G CA 0.715 45.804 45.100 -0.017 0.000 0.787 52 G HN 1.053 nan 8.290 nan 0.000 0.534 53 V N -3.955 115.986 119.914 0.045 0.000 2.988 53 V HA 0.460 4.581 4.120 0.002 0.000 0.356 53 V C 0.715 176.929 176.094 0.199 0.000 1.380 53 V CA -0.060 62.303 62.300 0.105 0.000 1.184 53 V CB -0.418 31.429 31.823 0.040 0.000 1.204 53 V HN 0.157 nan 8.190 nan 0.000 0.530 54 S N 0.650 116.406 115.700 0.094 0.000 3.682 54 S HA -0.266 4.206 4.470 0.002 0.000 0.354 54 S C 1.572 176.133 174.600 -0.065 0.000 1.034 54 S CA 0.928 59.151 58.200 0.039 0.000 1.084 54 S CB -1.582 61.660 63.200 0.070 0.000 0.903 54 S HN 1.623 nan 8.310 nan 0.000 0.470 55 A N 1.031 123.759 122.820 -0.154 0.000 2.024 55 A HA -0.146 4.176 4.320 0.002 0.000 0.220 55 A C 1.721 179.006 177.584 -0.499 0.000 1.164 55 A CA 1.957 53.637 52.037 -0.595 0.000 0.643 55 A CB -0.647 18.114 19.000 -0.397 0.000 0.806 55 A HN 0.921 nan 8.150 nan 0.000 0.451 56 D N -0.791 119.440 120.400 -0.283 0.000 2.221 56 D HA -0.133 4.508 4.640 0.002 0.000 0.204 56 D C 0.708 176.904 176.300 -0.174 0.000 0.982 56 D CA 1.224 55.099 54.000 -0.208 0.000 0.857 56 D CB -0.217 40.502 40.800 -0.134 0.000 0.934 56 D HN 0.336 nan 8.370 nan 0.000 0.475 57 N N -0.176 118.421 118.700 -0.172 0.000 2.746 57 N HA 0.176 4.917 4.740 0.002 0.000 0.250 57 N C -2.120 173.320 175.510 -0.118 0.000 1.146 57 N CA -2.323 50.662 53.050 -0.109 0.000 0.828 57 N CB 1.352 39.814 38.487 -0.042 0.000 1.158 57 N HN -0.161 nan 8.380 nan 0.000 0.519 58 P HA -0.024 nan 4.420 nan 0.000 0.228 58 P C -0.052 177.355 177.300 0.178 0.000 1.151 58 P CA 0.936 63.960 63.100 -0.126 0.000 0.770 58 P CB 0.547 32.159 31.700 -0.147 0.000 0.786 59 D N -0.194 120.258 120.400 0.086 0.000 2.349 59 D HA -0.008 4.633 4.640 0.002 0.000 0.215 59 D C 0.952 177.309 176.300 0.094 0.000 1.016 59 D CA 0.378 54.431 54.000 0.090 0.000 0.870 59 D CB 0.089 40.916 40.800 0.044 0.000 0.917 59 D HN 0.271 nan 8.370 nan 0.000 0.524 60 S N 0.217 115.982 115.700 0.107 0.000 2.579 60 S HA 0.286 4.757 4.470 0.002 0.000 0.275 60 S C 1.476 176.146 174.600 0.116 0.000 1.345 60 S CA -0.164 58.094 58.200 0.097 0.000 1.031 60 S CB 1.969 65.224 63.200 0.093 0.000 0.892 60 S HN 0.100 nan 8.310 nan 0.000 0.529 61 A N 1.475 124.343 122.820 0.080 0.000 1.933 61 A HA -0.103 4.218 4.320 0.002 0.000 0.218 61 A C 1.840 179.472 177.584 0.080 0.000 1.175 61 A CA 1.862 53.940 52.037 0.068 0.000 0.628 61 A CB -1.247 17.782 19.000 0.048 0.000 0.814 61 A HN 0.970 nan 8.150 nan 0.000 0.444 62 D N -1.257 119.200 120.400 0.095 0.000 2.092 62 D HA -0.180 4.461 4.640 0.002 0.000 0.193 62 D C 1.597 177.985 176.300 0.148 0.000 0.994 62 D CA 1.523 55.586 54.000 0.106 0.000 0.828 62 D CB -0.295 40.566 40.800 0.101 0.000 0.963 62 D HN 0.356 nan 8.370 nan 0.000 0.450 63 F N 0.978 120.952 119.950 0.039 0.000 2.206 63 F HA 0.103 4.631 4.527 0.002 0.000 0.298 63 F C 2.346 178.191 175.800 0.074 0.000 1.090 63 F CA 0.986 59.013 58.000 0.045 0.000 1.323 63 F CB -0.067 38.936 39.000 0.005 0.000 1.028 63 F HN -0.143 nan 8.300 nan 0.000 0.492 64 R N -0.115 120.418 120.500 0.054 0.000 2.096 64 R HA -0.120 4.221 4.340 0.002 0.000 0.235 64 R C 2.403 178.670 176.300 -0.054 0.000 1.127 64 R CA 1.159 57.250 56.100 -0.015 0.000 0.968 64 R CB -0.790 29.540 30.300 0.049 0.000 0.861 64 R HN 0.343 nan 8.270 nan 0.000 0.440 65 A N 0.478 123.292 122.820 -0.010 0.000 1.902 65 A HA -0.232 4.089 4.320 0.002 0.000 0.217 65 A C 1.909 179.487 177.584 -0.011 0.000 1.181 65 A CA 1.764 53.804 52.037 0.005 0.000 0.623 65 A CB -0.687 18.336 19.000 0.038 0.000 0.818 65 A HN 0.401 nan 8.150 nan 0.000 0.443 66 H N -0.459 118.525 119.070 -0.144 0.000 2.319 66 H HA -0.175 4.382 4.556 0.002 0.000 0.299 66 H C 2.006 177.234 175.328 -0.167 0.000 1.092 66 H CA 2.112 58.054 56.048 -0.177 0.000 1.302 66 H CB -0.795 28.764 29.762 -0.338 0.000 1.373 66 H HN 0.421 nan 8.280 nan 0.000 0.497 67 C N -0.578 118.481 119.300 -0.403 0.000 2.413 67 C HA -0.139 4.322 4.460 0.002 0.000 0.276 67 C C 3.008 177.957 174.990 -0.069 0.000 1.248 67 C CA 1.077 59.961 59.018 -0.225 0.000 1.742 67 C CB -0.972 26.674 27.740 -0.156 0.000 2.017 67 C HN 0.496 nan 8.230 nan 0.000 0.481 68 V N 0.720 120.606 119.914 -0.048 0.000 2.332 68 V HA -0.246 3.876 4.120 0.002 0.000 0.248 68 V C 2.578 178.710 176.094 0.062 0.000 1.055 68 V CA 1.960 64.275 62.300 0.025 0.000 1.038 68 V CB -0.660 31.176 31.823 0.020 0.000 0.651 68 V HN 0.514 nan 8.190 nan 0.000 0.450 69 R N -0.515 119.992 120.500 0.012 0.000 2.073 69 R HA -0.126 4.215 4.340 0.002 0.000 0.234 69 R C 2.242 178.590 176.300 0.079 0.000 1.134 69 R CA 1.555 57.685 56.100 0.049 0.000 0.952 69 R CB -0.590 29.737 30.300 0.045 0.000 0.850 69 R HN 0.413 nan 8.270 nan 0.000 0.433 70 V N 0.425 120.344 119.914 0.009 0.000 2.307 70 V HA -0.194 3.927 4.120 0.002 0.000 0.245 70 V C 2.316 178.559 176.094 0.249 0.000 1.045 70 V CA 1.548 63.929 62.300 0.135 0.000 1.024 70 V CB -0.284 31.625 31.823 0.143 0.000 0.651 70 V HN 0.128 nan 8.190 nan 0.000 0.449 71 V N 0.538 120.623 119.914 0.286 0.000 2.427 71 V HA -0.225 3.897 4.120 0.002 0.000 0.248 71 V C 2.157 178.540 176.094 0.482 0.000 1.051 71 V CA 2.211 64.790 62.300 0.466 0.000 1.048 71 V CB -0.961 31.134 31.823 0.453 0.000 0.666 71 V HN 0.562 nan 8.190 nan 0.000 0.456 72 N N 0.634 119.544 118.700 0.351 0.000 2.331 72 N HA -0.055 4.686 4.740 0.002 0.000 0.180 72 N C 1.862 177.493 175.510 0.202 0.000 1.019 72 N CA 1.168 54.413 53.050 0.324 0.000 0.881 72 N CB -0.455 38.187 38.487 0.258 0.000 0.972 72 N HN 0.466 nan 8.380 nan 0.000 0.435 73 G N 0.550 109.453 108.800 0.171 0.000 2.418 73 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 73 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 73 G C 1.416 176.339 174.900 0.039 0.000 1.158 73 G CA 0.459 45.627 45.100 0.114 0.000 0.771 73 G HN 0.221 nan 8.290 nan 0.000 0.545 74 L N 0.994 122.247 121.223 0.050 0.000 2.056 74 L HA 0.030 4.371 4.340 0.002 0.000 0.207 74 L C 2.235 178.941 176.870 -0.273 0.000 1.078 74 L CA 2.463 57.218 54.840 -0.142 0.000 0.749 74 L CB -0.667 41.315 42.059 -0.128 0.000 0.901 74 L HN 0.305 nan 8.230 nan 0.000 0.433 75 D N -1.368 119.014 120.400 -0.029 0.000 2.123 75 D HA -0.192 4.450 4.640 0.002 0.000 0.196 75 D C 2.110 178.318 176.300 -0.154 0.000 0.992 75 D CA 1.561 55.525 54.000 -0.061 0.000 0.833 75 D CB 0.043 40.893 40.800 0.084 0.000 0.954 75 D HN 0.189 nan 8.370 nan 0.000 0.455 76 V N 0.605 120.473 119.914 -0.075 0.000 2.295 76 V HA -0.217 3.904 4.120 0.002 0.000 0.246 76 V C 2.540 178.555 176.094 -0.131 0.000 1.049 76 V CA 1.815 64.067 62.300 -0.080 0.000 1.024 76 V CB -0.927 30.878 31.823 -0.031 0.000 0.648 76 V HN 0.367 nan 8.190 nan 0.000 0.447 77 A N -0.180 122.541 122.820 -0.164 0.000 1.877 77 A HA -0.178 4.144 4.320 0.002 0.000 0.216 77 A C 2.191 179.619 177.584 -0.260 0.000 1.186 77 A CA 1.927 53.841 52.037 -0.204 0.000 0.620 77 A CB -0.568 18.289 19.000 -0.238 0.000 0.822 77 A HN 0.492 nan 8.150 nan 0.000 0.443 78 I N -0.168 120.185 120.570 -0.362 0.000 2.208 78 I HA -0.283 3.888 4.170 0.002 0.000 0.245 78 I C 1.864 177.837 176.117 -0.241 0.000 1.097 78 I CA 1.660 62.725 61.300 -0.390 0.000 1.363 78 I CB -0.447 37.155 38.000 -0.664 0.000 1.051 78 I HN 0.353 nan 8.210 nan 0.000 0.413 79 N N 0.148 118.728 118.700 -0.200 0.000 2.512 79 N HA -0.046 4.695 4.740 0.002 0.000 0.183 79 N C 1.387 176.835 175.510 -0.103 0.000 1.073 79 N CA 0.799 53.775 53.050 -0.124 0.000 0.911 79 N CB 0.007 38.429 38.487 -0.108 0.000 0.964 79 N HN 0.339 nan 8.380 nan 0.000 0.447 80 M N -0.499 119.029 119.600 -0.120 0.000 2.428 80 M HA 0.167 4.649 4.480 0.002 0.000 0.239 80 M C 0.915 177.152 176.300 -0.105 0.000 1.121 80 M CA 0.097 55.336 55.300 -0.101 0.000 1.019 80 M CB 0.363 32.902 32.600 -0.101 0.000 1.485 80 M HN 0.116 nan 8.290 nan 0.000 0.484 81 L N 0.439 121.590 121.223 -0.121 0.000 2.191 81 L HA -0.192 4.149 4.340 0.002 0.000 0.212 81 L C 1.570 178.389 176.870 -0.085 0.000 1.103 81 L CA 0.815 55.584 54.840 -0.118 0.000 0.769 81 L CB -0.460 41.518 42.059 -0.134 0.000 0.908 81 L HN 0.407 nan 8.230 nan 0.000 0.438 82 N N -0.926 117.733 118.700 -0.068 0.000 2.398 82 N HA -0.049 4.692 4.740 0.002 0.000 0.188 82 N C 0.052 175.534 175.510 -0.048 0.000 1.122 82 N CA 0.548 53.568 53.050 -0.050 0.000 0.866 82 N CB 0.117 38.582 38.487 -0.037 0.000 0.970 82 N HN 0.143 nan 8.380 nan 0.000 0.462 83 D N 0.105 120.471 120.400 -0.055 0.000 2.613 83 D HA 0.184 4.825 4.640 0.002 0.000 0.312 83 D C -1.779 174.487 176.300 -0.057 0.000 1.202 83 D CA -1.889 52.081 54.000 -0.050 0.000 0.825 83 D CB 1.077 41.850 40.800 -0.046 0.000 1.113 83 D HN 0.003 nan 8.370 nan 0.000 0.502 84 P HA -0.114 nan 4.420 nan 0.000 0.222 84 P C 1.248 178.513 177.300 -0.058 0.000 1.147 84 P CA 0.563 63.623 63.100 -0.066 0.000 0.790 84 P CB 0.390 32.051 31.700 -0.066 0.000 0.780 85 A N 0.137 122.929 122.820 -0.048 0.000 1.902 85 A HA -0.121 4.200 4.320 0.002 0.000 0.217 85 A C 2.448 180.006 177.584 -0.043 0.000 1.181 85 A CA 1.852 53.864 52.037 -0.041 0.000 0.623 85 A CB -1.553 17.426 19.000 -0.034 0.000 0.818 85 A HN 0.095 nan 8.150 nan 0.000 0.443 86 V N -0.421 119.466 119.914 -0.046 0.000 2.379 86 V HA -0.178 3.944 4.120 0.002 0.000 0.245 86 V C 2.446 178.507 176.094 -0.055 0.000 1.044 86 V CA 1.671 63.942 62.300 -0.047 0.000 1.036 86 V CB -0.751 31.043 31.823 -0.048 0.000 0.664 86 V HN 0.590 nan 8.190 nan 0.000 0.453 87 L N 1.106 122.289 121.223 -0.067 0.000 2.043 87 L HA -0.227 4.114 4.340 0.002 0.000 0.212 87 L C 2.174 179.000 176.870 -0.073 0.000 1.075 87 L CA 2.118 56.909 54.840 -0.082 0.000 0.752 87 L CB -0.972 41.026 42.059 -0.102 0.000 0.891 87 L HN 0.313 nan 8.230 nan 0.000 0.432 88 N N -0.243 118.418 118.700 -0.064 0.000 2.149 88 N HA -0.172 4.569 4.740 0.002 0.000 0.188 88 N C 1.728 177.216 175.510 -0.036 0.000 1.019 88 N CA 1.440 54.456 53.050 -0.056 0.000 0.857 88 N CB -0.253 38.204 38.487 -0.050 0.000 0.997 88 N HN 0.474 nan 8.380 nan 0.000 0.426 89 E N 0.586 120.769 120.200 -0.028 0.000 2.072 89 E HA -0.181 4.171 4.350 0.002 0.000 0.191 89 E C 1.924 178.531 176.600 0.013 0.000 0.985 89 E CA 0.742 57.137 56.400 -0.008 0.000 0.801 89 E CB -0.294 29.396 29.700 -0.017 0.000 0.750 89 E HN 0.377 nan 8.360 nan 0.000 0.452 90 Q N 0.930 120.722 119.800 -0.013 0.000 2.084 90 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 90 Q C 2.223 178.246 176.000 0.038 0.000 0.978 90 Q CA 1.167 56.973 55.803 0.004 0.000 0.844 90 Q CB -0.284 28.430 28.738 -0.040 0.000 0.898 90 Q HN 0.270 nan 8.270 nan 0.000 0.426 91 L N -0.389 120.823 121.223 -0.017 0.000 2.093 91 L HA -0.052 4.289 4.340 0.002 0.000 0.208 91 L C 2.387 179.250 176.870 -0.012 0.000 1.085 91 L CA 0.860 55.676 54.840 -0.040 0.000 0.755 91 L CB -0.791 41.208 42.059 -0.101 0.000 0.904 91 L HN 0.291 nan 8.230 nan 0.000 0.435 92 A N -0.416 122.406 122.820 0.003 0.000 1.933 92 A HA -0.285 4.037 4.320 0.002 0.000 0.218 92 A C 2.092 179.704 177.584 0.047 0.000 1.175 92 A CA 1.855 53.898 52.037 0.010 0.000 0.628 92 A CB -0.769 18.237 19.000 0.010 0.000 0.814 92 A HN 0.485 nan 8.150 nan 0.000 0.444 93 H N -0.138 118.932 119.070 -0.001 0.000 2.293 93 H HA -0.011 4.546 4.556 0.002 0.000 0.300 93 H C 1.772 177.132 175.328 0.053 0.000 1.082 93 H CA 2.049 58.109 56.048 0.019 0.000 1.308 93 H CB -0.225 29.546 29.762 0.015 0.000 1.375 93 H HN 0.360 nan 8.280 nan 0.000 0.495 94 L N -0.818 120.490 121.223 0.142 0.000 2.083 94 L HA -0.174 4.167 4.340 0.002 0.000 0.209 94 L C 2.781 179.781 176.870 0.216 0.000 1.083 94 L CA 1.295 56.247 54.840 0.186 0.000 0.752 94 L CB -0.566 41.607 42.059 0.189 0.000 0.899 94 L HN 0.307 nan 8.230 nan 0.000 0.433 95 S N -0.183 115.563 115.700 0.077 0.000 2.359 95 S HA -0.220 4.251 4.470 0.002 0.000 0.224 95 S C 2.177 176.810 174.600 0.055 0.000 1.035 95 S CA 1.361 59.585 58.200 0.041 0.000 1.018 95 S CB -0.127 63.051 63.200 -0.037 0.000 0.876 95 S HN 0.448 nan 8.310 nan 0.000 0.448 96 A N 0.837 123.650 122.820 -0.011 0.000 1.908 96 A HA -0.179 4.142 4.320 0.002 0.000 0.218 96 A C 2.133 179.686 177.584 -0.052 0.000 1.181 96 A CA 1.824 53.833 52.037 -0.047 0.000 0.627 96 A CB -0.832 18.106 19.000 -0.104 0.000 0.818 96 A HN 0.730 nan 8.150 nan 0.000 0.445 97 Q N -1.561 118.191 119.800 -0.081 0.000 2.124 97 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 97 Q C 1.923 177.845 176.000 -0.129 0.000 0.977 97 Q CA 1.786 57.518 55.803 -0.118 0.000 0.850 97 Q CB -0.235 28.417 28.738 -0.143 0.000 0.901 97 Q HN 0.889 nan 8.270 nan 0.000 0.429 98 H N 0.009 119.111 119.070 0.052 0.000 2.436 98 H HA -0.009 4.548 4.556 0.002 0.000 0.294 98 H C 1.813 177.186 175.328 0.075 0.000 1.048 98 H CA 0.891 57.004 56.048 0.109 0.000 1.353 98 H CB 0.206 30.106 29.762 0.231 0.000 1.414 98 H HN 0.217 nan 8.280 nan 0.000 0.536 99 Q N -0.041 119.837 119.800 0.131 0.000 2.226 99 Q HA -0.076 4.266 4.340 0.002 0.000 0.204 99 Q C 2.116 178.137 176.000 0.035 0.000 0.975 99 Q CA 1.050 56.897 55.803 0.073 0.000 0.866 99 Q CB 0.041 28.802 28.738 0.038 0.000 0.915 99 Q HN 0.501 nan 8.270 nan 0.000 0.440 100 A N 0.281 123.104 122.820 0.004 0.000 2.206 100 A HA -0.009 4.312 4.320 0.002 0.000 0.211 100 A C 0.596 178.164 177.584 -0.027 0.000 1.158 100 A CA 0.259 52.285 52.037 -0.019 0.000 0.761 100 A CB 0.269 19.244 19.000 -0.041 0.000 0.801 100 A HN -0.022 nan 8.150 nan 0.000 0.473 101 R N 0.743 121.230 120.500 -0.022 0.000 2.215 101 R HA 0.498 4.839 4.340 0.002 0.000 0.337 101 R C -0.178 176.114 176.300 -0.014 0.000 1.010 101 R CA -0.255 55.818 56.100 -0.044 0.000 0.871 101 R CB 0.254 30.500 30.300 -0.090 0.000 1.134 101 R HN 0.273 nan 8.270 nan 0.000 0.477 102 A N 1.162 123.970 122.820 -0.020 0.000 2.546 102 A HA 0.386 4.707 4.320 0.002 0.000 0.243 102 A C 1.352 178.940 177.584 0.005 0.000 1.063 102 A CA 1.131 53.169 52.037 0.001 0.000 0.757 102 A CB -0.157 18.839 19.000 -0.006 0.000 0.991 102 A HN 0.924 nan 8.150 nan 0.000 0.503 103 G N 1.174 110.004 108.800 0.050 0.000 2.258 103 G HA2 -0.193 3.768 3.960 0.002 0.000 0.233 103 G HA3 -0.193 3.768 3.960 0.002 0.000 0.233 103 G C 0.309 175.313 174.900 0.173 0.000 1.006 103 G CA 0.004 45.158 45.100 0.090 0.000 0.620 103 G HN 1.472 nan 8.290 nan 0.000 0.511 104 V N 1.909 121.901 119.914 0.131 0.000 2.485 104 V HA 0.545 4.666 4.120 0.002 0.000 0.287 104 V C 0.813 177.139 176.094 0.386 0.000 1.022 104 V CA 0.751 63.193 62.300 0.237 0.000 1.067 104 V CB 0.831 32.785 31.823 0.219 0.000 0.967 104 V HN 1.305 nan 8.190 nan 0.000 0.479 105 A N 4.257 127.450 122.820 0.622 0.000 2.423 105 A HA 0.840 5.162 4.320 0.002 0.000 0.304 105 A C 1.036 178.856 177.584 0.393 0.000 1.104 105 A CA -0.045 52.203 52.037 0.352 0.000 0.757 105 A CB 1.517 20.595 19.000 0.130 0.000 1.313 105 A HN 1.054 nan 8.150 nan 0.000 0.423 106 A N 0.547 123.510 122.820 0.238 0.000 1.948 106 A HA 0.079 4.400 4.320 0.002 0.000 0.220 106 A C 2.276 180.015 177.584 0.259 0.000 1.177 106 A CA 2.823 54.996 52.037 0.228 0.000 0.636 106 A CB -1.089 17.959 19.000 0.080 0.000 0.815 106 A HN 1.960 nan 8.150 nan 0.000 0.449 107 A N -0.849 122.035 122.820 0.107 0.000 1.978 107 A HA -0.205 4.117 4.320 0.002 0.000 0.220 107 A C 1.830 179.466 177.584 0.086 0.000 1.170 107 A CA 1.849 53.912 52.037 0.043 0.000 0.636 107 A CB -0.968 17.986 19.000 -0.077 0.000 0.810 107 A HN 0.761 nan 8.150 nan 0.000 0.448 108 H N -2.300 116.891 119.070 0.201 0.000 2.421 108 H HA -0.078 4.479 4.556 0.002 0.000 0.298 108 H C 1.571 176.935 175.328 0.059 0.000 1.087 108 H CA 1.682 57.805 56.048 0.125 0.000 1.330 108 H CB -0.210 29.603 29.762 0.085 0.000 1.388 108 H HN 0.588 nan 8.280 nan 0.000 0.526 109 F N 0.635 120.740 119.950 0.259 0.000 2.325 109 F HA -0.139 4.390 4.527 0.002 0.000 0.299 109 F C 1.859 177.798 175.800 0.233 0.000 1.090 109 F CA 0.752 58.889 58.000 0.229 0.000 1.392 109 F CB 0.134 39.215 39.000 0.135 0.000 1.053 109 F HN 0.173 nan 8.300 nan 0.000 0.521 110 D N -0.111 120.476 120.400 0.311 0.000 2.144 110 D HA -0.110 4.531 4.640 0.002 0.000 0.200 110 D C 2.485 178.892 176.300 0.179 0.000 0.978 110 D CA 1.186 55.319 54.000 0.223 0.000 0.833 110 D CB -0.453 40.441 40.800 0.157 0.000 0.961 110 D HN 0.124 nan 8.370 nan 0.000 0.470 111 V N 1.220 121.233 119.914 0.165 0.000 2.453 111 V HA -0.175 3.947 4.120 0.002 0.000 0.247 111 V C 2.471 178.625 176.094 0.100 0.000 1.048 111 V CA 1.106 63.482 62.300 0.125 0.000 1.049 111 V CB -0.410 31.502 31.823 0.148 0.000 0.672 111 V HN 0.152 nan 8.190 nan 0.000 0.457 112 M N 0.221 119.902 119.600 0.136 0.000 2.229 112 M HA -0.104 4.377 4.480 0.002 0.000 0.264 112 M C 2.148 178.551 176.300 0.171 0.000 1.063 112 M CA 1.867 57.245 55.300 0.130 0.000 1.114 112 M CB -0.226 32.480 32.600 0.177 0.000 1.387 112 M HN 0.353 nan 8.290 nan 0.000 0.420 113 A N 0.361 123.306 122.820 0.207 0.000 1.902 113 A HA -0.203 4.118 4.320 0.002 0.000 0.217 113 A C 1.804 179.383 177.584 -0.009 0.000 1.181 113 A CA 1.968 53.997 52.037 -0.014 0.000 0.623 113 A CB -0.784 18.356 19.000 0.233 0.000 0.818 113 A HN 0.659 nan 8.150 nan 0.000 0.443 114 E N -0.214 120.014 120.200 0.047 0.000 2.085 114 E HA -0.146 4.205 4.350 0.002 0.000 0.194 114 E C 2.307 178.888 176.600 -0.033 0.000 0.994 114 E CA 1.014 57.428 56.400 0.024 0.000 0.801 114 E CB -0.305 29.415 29.700 0.033 0.000 0.743 114 E HN 0.637 nan 8.360 nan 0.000 0.453 115 A N 0.727 123.503 122.820 -0.073 0.000 1.877 115 A HA -0.169 4.152 4.320 0.002 0.000 0.216 115 A C 1.917 179.344 177.584 -0.263 0.000 1.186 115 A CA 1.175 53.096 52.037 -0.193 0.000 0.620 115 A CB -0.786 18.041 19.000 -0.288 0.000 0.822 115 A HN 0.181 nan 8.150 nan 0.000 0.443 116 F N 0.194 119.994 119.950 -0.250 0.000 2.171 116 F HA -0.095 4.433 4.527 0.002 0.000 0.300 116 F C 2.769 178.377 175.800 -0.319 0.000 1.090 116 F CA 1.113 58.950 58.000 -0.271 0.000 1.293 116 F CB -0.337 38.510 39.000 -0.255 0.000 1.013 116 F HN 0.259 nan 8.300 nan 0.000 0.486 117 A N -0.587 122.227 122.820 -0.011 0.000 1.972 117 A HA -0.226 4.095 4.320 0.002 0.000 0.219 117 A C 2.163 179.684 177.584 -0.104 0.000 1.169 117 A CA 1.803 53.833 52.037 -0.012 0.000 0.635 117 A CB -0.751 18.311 19.000 0.104 0.000 0.810 117 A HN 0.471 nan 8.150 nan 0.000 0.446 118 E N -0.353 119.772 120.200 -0.125 0.000 2.072 118 E HA -0.090 4.261 4.350 0.002 0.000 0.190 118 E C 1.707 178.173 176.600 -0.224 0.000 0.982 118 E CA 1.337 57.651 56.400 -0.143 0.000 0.803 118 E CB -0.000 29.626 29.700 -0.123 0.000 0.755 118 E HN 0.330 nan 8.360 nan 0.000 0.453 119 V N 0.976 120.716 119.914 -0.291 0.000 2.446 119 V HA -0.169 3.952 4.120 0.002 0.000 0.244 119 V C 2.389 178.229 176.094 -0.424 0.000 1.039 119 V CA 0.963 63.067 62.300 -0.326 0.000 1.045 119 V CB -0.210 31.397 31.823 -0.360 0.000 0.681 119 V HN 0.353 nan 8.190 nan 0.000 0.459 120 M N 0.085 119.320 119.600 -0.608 0.000 2.108 120 M HA -0.092 4.389 4.480 0.002 0.000 0.261 120 M C -0.120 175.502 176.300 -1.129 0.000 1.066 120 M CA 1.905 56.629 55.300 -0.960 0.000 1.107 120 M CB -2.505 29.165 32.600 -1.550 0.000 1.356 120 M HN 0.282 nan 8.290 nan 0.000 0.406 121 P HA -0.106 nan 4.420 nan 0.000 0.228 121 P C 1.077 178.201 177.300 -0.294 0.000 1.151 121 P CA 1.087 63.857 63.100 -0.551 0.000 0.770 121 P CB -0.255 31.316 31.700 -0.215 0.000 0.786 122 Q N -0.944 118.676 119.800 -0.300 0.000 2.392 122 Q HA 0.048 4.389 4.340 0.002 0.000 0.203 122 Q C 1.505 177.394 176.000 -0.184 0.000 0.917 122 Q CA 0.715 56.400 55.803 -0.197 0.000 0.939 122 Q CB 0.216 28.848 28.738 -0.177 0.000 1.063 122 Q HN 0.260 nan 8.270 nan 0.000 0.516 123 V N -5.069 114.705 119.914 -0.234 0.000 3.497 123 V HA 0.287 4.408 4.120 0.002 0.000 0.272 123 V C 0.375 176.378 176.094 -0.152 0.000 1.474 123 V CA -0.214 61.976 62.300 -0.184 0.000 1.025 123 V CB 1.382 33.088 31.823 -0.196 0.000 0.820 123 V HN 0.006 nan 8.190 nan 0.000 0.437 124 S N 1.343 116.940 115.700 -0.171 0.000 2.449 124 S HA 0.616 5.087 4.470 0.002 0.000 0.310 124 S C 0.088 174.712 174.600 0.041 0.000 1.096 124 S CA -0.180 57.992 58.200 -0.046 0.000 1.095 124 S CB 1.311 64.520 63.200 0.016 0.000 1.007 124 S HN 0.573 nan 8.310 nan 0.000 0.474 125 S N 2.798 118.532 115.700 0.057 0.000 2.564 125 S HA 0.171 4.642 4.470 0.002 0.000 0.278 125 S C 0.449 175.135 174.600 0.143 0.000 1.333 125 S CA -0.381 57.867 58.200 0.080 0.000 1.048 125 S CB 0.099 63.333 63.200 0.058 0.000 0.900 125 S HN 1.067 nan 8.310 nan 0.000 0.505 126 C N 2.492 121.872 119.300 0.134 0.000 4.028 126 C HA -0.202 4.259 4.460 0.002 0.000 0.300 126 C C 0.334 175.436 174.990 0.186 0.000 1.399 126 C CA -0.130 58.971 59.018 0.140 0.000 2.051 126 C CB -2.622 25.195 27.740 0.130 0.000 1.318 126 C HN 0.799 nan 8.230 nan 0.000 0.696 127 F N 1.725 121.704 119.950 0.050 0.000 2.543 127 F HA 0.385 4.913 4.527 0.002 0.000 0.375 127 F C 0.731 176.576 175.800 0.076 0.000 1.075 127 F CA 0.460 58.493 58.000 0.055 0.000 1.225 127 F CB 0.722 39.718 39.000 -0.007 0.000 1.099 127 F HN 0.269 nan 8.300 nan 0.000 0.561 128 S N 4.761 120.105 115.700 -0.594 0.000 2.642 128 S HA 0.111 4.582 4.470 0.002 0.000 0.309 128 S C 1.208 175.369 174.600 -0.732 0.000 1.125 128 S CA 0.033 57.964 58.200 -0.448 0.000 1.055 128 S CB 0.222 63.312 63.200 -0.184 0.000 1.157 128 S HN 0.905 nan 8.310 nan 0.000 0.513 129 S N 3.881 119.237 115.700 -0.573 0.000 2.368 129 S HA -0.121 4.350 4.470 0.002 0.000 0.225 129 S C 1.321 175.905 174.600 -0.027 0.000 1.030 129 S CA 1.731 59.769 58.200 -0.271 0.000 0.999 129 S CB -0.318 62.907 63.200 0.042 0.000 0.844 129 S HN 0.805 nan 8.310 nan 0.000 0.459 130 D N 0.763 121.145 120.400 -0.030 0.000 2.117 130 D HA -0.005 4.637 4.640 0.002 0.000 0.198 130 D C 2.277 178.588 176.300 0.019 0.000 0.982 130 D CA 1.147 55.157 54.000 0.016 0.000 0.828 130 D CB -0.633 40.168 40.800 0.003 0.000 0.967 130 D HN 0.352 nan 8.370 nan 0.000 0.464 131 S N 0.032 115.726 115.700 -0.011 0.000 2.368 131 S HA -0.135 4.336 4.470 0.002 0.000 0.225 131 S C 1.652 176.270 174.600 0.031 0.000 1.030 131 S CA 0.532 58.730 58.200 -0.003 0.000 0.999 131 S CB -0.229 62.965 63.200 -0.011 0.000 0.844 131 S HN 0.456 nan 8.310 nan 0.000 0.459 132 W N 3.148 124.393 121.300 -0.092 0.000 2.333 132 W HA -0.166 4.494 4.660 0.001 0.000 0.316 132 W C 1.582 178.161 176.519 0.100 0.000 1.215 132 W CA 1.459 58.824 57.345 0.033 0.000 1.278 132 W CB -0.742 28.785 29.460 0.111 0.000 1.154 132 W HN 0.286 nan 8.180 nan 0.000 0.486 133 N N 0.464 119.313 118.700 0.247 0.000 2.104 133 N HA -0.189 4.552 4.740 0.002 0.000 0.190 133 N C 1.851 177.388 175.510 0.045 0.000 1.024 133 N CA 1.829 54.985 53.050 0.177 0.000 0.853 133 N CB -0.764 37.833 38.487 0.182 0.000 1.008 133 N HN 0.306 nan 8.380 nan 0.000 0.424 134 R N -0.155 120.346 120.500 0.002 0.000 2.075 134 R HA 0.061 4.403 4.340 0.002 0.000 0.232 134 R C 2.216 178.456 176.300 -0.101 0.000 1.126 134 R CA 1.077 57.156 56.100 -0.035 0.000 0.963 134 R CB -0.289 29.992 30.300 -0.031 0.000 0.858 134 R HN 0.277 nan 8.270 nan 0.000 0.435 135 c N -0.432 118.068 118.600 -0.168 0.000 2.485 135 c HA 0.040 4.611 4.570 0.002 0.000 0.278 135 c C 2.249 176.107 174.090 -0.387 0.000 1.356 135 c CA -0.313 55.860 56.329 -0.260 0.000 1.747 135 c CB -0.882 41.469 42.510 -0.265 0.000 2.001 135 c HN 0.406 nan 8.230 nan 0.000 0.501 136 F N 2.491 122.057 119.950 -0.640 0.000 2.171 136 F HA -0.087 4.441 4.527 0.002 0.000 0.300 136 F C 2.382 177.997 175.800 -0.309 0.000 1.090 136 F CA 1.506 59.132 58.000 -0.624 0.000 1.293 136 F CB -0.311 38.269 39.000 -0.700 0.000 1.013 136 F HN 0.166 nan 8.300 nan 0.000 0.486 137 A N 0.330 123.117 122.820 -0.054 0.000 1.908 137 A HA -0.253 4.068 4.320 0.002 0.000 0.218 137 A C 2.160 179.641 177.584 -0.171 0.000 1.181 137 A CA 1.903 53.907 52.037 -0.055 0.000 0.627 137 A CB -0.804 18.196 19.000 -0.001 0.000 0.818 137 A HN 0.391 nan 8.150 nan 0.000 0.445 138 R N 0.269 120.650 120.500 -0.198 0.000 2.096 138 R HA -0.096 4.245 4.340 0.002 0.000 0.240 138 R C 1.745 177.885 176.300 -0.265 0.000 1.139 138 R CA 2.151 58.129 56.100 -0.204 0.000 0.952 138 R CB -0.788 29.396 30.300 -0.194 0.000 0.854 138 R HN 0.566 nan 8.270 nan 0.000 0.436 139 I N -0.038 120.303 120.570 -0.381 0.000 2.193 139 I HA -0.156 4.015 4.170 0.002 0.000 0.240 139 I C 2.362 178.212 176.117 -0.445 0.000 1.084 139 I CA 1.246 62.283 61.300 -0.438 0.000 1.365 139 I CB -0.488 37.154 38.000 -0.596 0.000 1.064 139 I HN 0.329 nan 8.210 nan 0.000 0.410 140 A N 1.033 123.518 122.820 -0.557 0.000 1.908 140 A HA -0.232 4.089 4.320 0.002 0.000 0.218 140 A C 2.017 179.382 177.584 -0.364 0.000 1.181 140 A CA 2.062 53.865 52.037 -0.390 0.000 0.627 140 A CB -0.753 18.129 19.000 -0.197 0.000 0.818 140 A HN 0.428 nan 8.150 nan 0.000 0.445 141 N N 0.153 118.693 118.700 -0.266 0.000 2.223 141 N HA -0.097 4.644 4.740 0.002 0.000 0.185 141 N C 1.761 177.121 175.510 -0.251 0.000 1.016 141 N CA 1.368 54.282 53.050 -0.227 0.000 0.863 141 N CB -0.741 37.658 38.487 -0.145 0.000 0.983 141 N HN 0.496 nan 8.380 nan 0.000 0.429 142 G N 0.808 109.460 108.800 -0.246 0.000 2.408 142 G HA2 -0.111 3.851 3.960 0.002 0.000 0.217 142 G HA3 -0.111 3.851 3.960 0.002 0.000 0.217 142 G C 1.603 176.362 174.900 -0.234 0.000 1.150 142 G CA 0.254 45.230 45.100 -0.206 0.000 0.776 142 G HN 0.270 nan 8.290 nan 0.000 0.542 143 I N 1.616 121.987 120.570 -0.331 0.000 2.286 143 I HA -0.111 4.060 4.170 0.002 0.000 0.245 143 I C 2.896 178.686 176.117 -0.545 0.000 1.104 143 I CA 1.416 62.489 61.300 -0.377 0.000 1.397 143 I CB -0.140 37.615 38.000 -0.408 0.000 1.072 143 I HN 0.300 nan 8.210 nan 0.000 0.417 144 S N 1.088 116.308 115.700 -0.801 0.000 2.562 144 S HA 0.232 4.703 4.470 0.002 0.000 0.221 144 S C 1.145 175.559 174.600 -0.310 0.000 0.975 144 S CA -0.143 57.611 58.200 -0.743 0.000 0.918 144 S CB -0.430 62.250 63.200 -0.867 0.000 0.772 144 S HN 0.244 nan 8.310 nan 0.000 0.531 145 A N 0.937 123.612 122.820 -0.241 0.000 2.520 145 A HA 0.512 4.833 4.320 0.002 0.000 0.245 145 A C 1.526 179.055 177.584 -0.093 0.000 1.072 145 A CA 0.249 52.204 52.037 -0.137 0.000 0.761 145 A CB -1.026 17.904 19.000 -0.117 0.000 1.004 145 A HN 1.564 nan 8.150 nan 0.000 0.499 146 G N 0.604 109.369 108.800 -0.059 0.000 2.176 146 G HA2 -0.118 3.843 3.960 0.002 0.000 0.253 146 G HA3 -0.118 3.843 3.960 0.002 0.000 0.253 146 G C -0.056 174.838 174.900 -0.010 0.000 0.979 146 G CA 0.769 45.850 45.100 -0.030 0.000 0.641 146 G HN 1.888 nan 8.290 nan 0.000 0.530 147 L N 0.000 121.216 121.223 -0.011 0.000 2.949 147 L HA 0.000 4.341 4.340 0.002 0.000 0.249 147 L CA 0.000 54.860 54.840 0.033 0.000 0.813 147 L CB 0.000 42.107 42.059 0.080 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502