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 3dau_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLNKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 I N 2.224 122.862 120.570 0.113 0.000 2.377 2 I HA 0.620 4.788 4.170 -0.003 0.000 0.293 2 I C -0.493 175.726 176.117 0.169 0.000 0.987 2 I CA -0.509 60.872 61.300 0.134 0.000 1.185 2 I CB 2.283 40.402 38.000 0.198 0.000 1.341 2 I HN 0.793 nan 8.210 nan 0.000 0.455 3 S N 6.118 121.910 115.700 0.153 0.000 2.536 3 S HA 0.678 5.146 4.470 -0.003 0.000 0.298 3 S C -0.790 173.930 174.600 0.201 0.000 1.083 3 S CA -0.592 57.744 58.200 0.227 0.000 0.995 3 S CB 1.871 65.269 63.200 0.331 0.000 1.058 3 S HN 0.199 nan 8.310 nan 0.000 0.488 4 L N 2.327 123.701 121.223 0.252 0.000 2.325 4 L HA 0.634 4.972 4.340 -0.003 0.000 0.278 4 L C -0.394 176.640 176.870 0.274 0.000 1.023 4 L CA -0.308 54.694 54.840 0.271 0.000 0.811 4 L CB 1.225 43.454 42.059 0.284 0.000 1.249 4 L HN 0.663 nan 8.230 nan 0.000 0.431 5 I N 2.199 122.932 120.570 0.272 0.000 2.498 5 I HA 0.855 5.023 4.170 -0.003 0.000 0.290 5 I C -0.950 175.351 176.117 0.306 0.000 1.032 5 I CA -0.159 61.291 61.300 0.251 0.000 1.073 5 I CB 1.457 39.500 38.000 0.071 0.000 1.251 5 I HN 0.718 nan 8.210 nan 0.000 0.426 6 A N 5.367 128.282 122.820 0.160 0.000 2.612 6 A HA 0.892 5.210 4.320 -0.003 0.000 0.293 6 A C -1.672 175.921 177.584 0.014 0.000 1.075 6 A CA -0.436 51.652 52.037 0.085 0.000 0.680 6 A CB 1.544 20.300 19.000 -0.407 0.000 1.279 6 A HN 0.964 nan 8.150 nan 0.000 0.411 7 A N 0.749 123.623 122.820 0.091 0.000 2.303 7 A HA 0.726 5.044 4.320 -0.003 0.000 0.320 7 A C -1.390 176.146 177.584 -0.080 0.000 1.192 7 A CA -0.298 51.724 52.037 -0.027 0.000 0.821 7 A CB 0.366 19.419 19.000 0.089 0.000 1.188 7 A HN 0.866 nan 8.150 nan 0.000 0.492 8 L N 2.161 123.222 121.223 -0.270 0.000 2.349 8 L HA 0.675 5.013 4.340 -0.003 0.000 0.278 8 L C 0.765 177.488 176.870 -0.246 0.000 0.996 8 L CA 0.129 54.869 54.840 -0.167 0.000 0.825 8 L CB 1.374 43.329 42.059 -0.173 0.000 1.243 8 L HN 0.870 nan 8.230 nan 0.000 0.412 9 A N 3.130 125.848 122.820 -0.171 0.000 2.260 9 A HA 0.623 4.941 4.320 -0.003 0.000 0.278 9 A C 0.064 177.632 177.584 -0.026 0.000 1.269 9 A CA -0.498 51.449 52.037 -0.150 0.000 0.824 9 A CB 0.198 19.191 19.000 -0.011 0.000 1.238 9 A HN 0.390 nan 8.150 nan 0.000 0.507 10 V N 1.045 120.946 119.914 -0.022 0.000 2.788 10 V HA 0.086 4.204 4.120 -0.003 0.000 0.307 10 V C 0.860 176.995 176.094 0.068 0.000 1.069 10 V CA 1.891 64.199 62.300 0.013 0.000 1.173 10 V CB 0.293 32.117 31.823 0.000 0.000 0.925 10 V HN 1.080 nan 8.190 nan 0.000 0.492 11 D N 2.738 123.180 120.400 0.070 0.000 2.870 11 D HA -0.227 4.411 4.640 -0.003 0.000 0.228 11 D C 0.918 177.335 176.300 0.194 0.000 1.147 11 D CA 1.215 55.279 54.000 0.106 0.000 0.757 11 D CB -0.781 40.083 40.800 0.107 0.000 1.091 11 D HN 0.893 nan 8.370 nan 0.000 0.429 12 R N -3.355 117.244 120.500 0.165 0.000 3.951 12 R HA -0.209 4.129 4.340 -0.003 0.000 0.352 12 R C 0.054 176.501 176.300 0.245 0.000 1.178 12 R CA 0.848 57.080 56.100 0.220 0.000 0.949 12 R CB -2.315 28.150 30.300 0.276 0.000 1.452 12 R HN 0.238 nan 8.270 nan 0.000 0.540 13 V N 2.541 122.566 119.914 0.185 0.000 2.529 13 V HA 0.007 4.125 4.120 -0.003 0.000 0.292 13 V C 1.859 178.072 176.094 0.198 0.000 1.028 13 V CA 1.243 63.577 62.300 0.057 0.000 1.074 13 V CB 0.783 32.659 31.823 0.089 0.000 0.958 13 V HN 0.383 nan 8.190 nan 0.000 0.481 14 I N 1.888 122.539 120.570 0.136 0.000 4.456 14 I HA 0.689 4.857 4.170 -0.003 0.000 0.329 14 I C 0.711 176.873 176.117 0.075 0.000 1.313 14 I CA 0.235 61.713 61.300 0.297 0.000 1.205 14 I CB 0.873 39.085 38.000 0.353 0.000 1.179 14 I HN 0.620 nan 8.210 nan 0.000 0.419 15 G N 1.685 110.443 108.800 -0.070 0.000 2.673 15 G HA2 0.624 4.582 3.960 -0.003 0.000 0.292 15 G HA3 0.624 4.582 3.960 -0.003 0.000 0.292 15 G C -1.845 172.962 174.900 -0.154 0.000 1.450 15 G CA -0.578 44.428 45.100 -0.157 0.000 0.837 15 G HN 0.071 nan 8.290 nan 0.000 0.505 16 M N 0.721 120.223 119.600 -0.162 0.000 2.255 16 M HA 0.538 5.016 4.480 -0.003 0.000 0.275 16 M C -0.444 175.787 176.300 -0.114 0.000 1.050 16 M CA -0.205 55.026 55.300 -0.114 0.000 0.978 16 M CB 1.186 33.726 32.600 -0.100 0.000 1.761 16 M HN 0.837 nan 8.290 nan 0.000 0.479 17 E N 2.846 122.991 120.200 -0.091 0.000 2.320 17 E HA -0.244 4.104 4.350 -0.003 0.000 0.234 17 E C -0.486 176.047 176.600 -0.111 0.000 1.183 17 E CA 0.796 57.141 56.400 -0.092 0.000 0.713 17 E CB -1.341 28.315 29.700 -0.074 0.000 1.226 17 E HN 0.899 nan 8.360 nan 0.000 0.382 18 N N -2.655 115.969 118.700 -0.126 0.000 2.714 18 N HA -0.265 4.473 4.740 -0.003 0.000 0.250 18 N C -0.516 174.917 175.510 -0.128 0.000 1.117 18 N CA 1.547 54.523 53.050 -0.123 0.000 0.719 18 N CB -0.934 37.480 38.487 -0.121 0.000 1.081 18 N HN 0.574 nan 8.380 nan 0.000 0.557 19 A N -0.688 122.035 122.820 -0.161 0.000 2.567 19 A HA 0.840 5.158 4.320 -0.003 0.000 0.289 19 A C -0.532 176.861 177.584 -0.319 0.000 1.177 19 A CA -0.639 51.272 52.037 -0.212 0.000 0.694 19 A CB 1.224 20.112 19.000 -0.187 0.000 1.292 19 A HN 0.063 nan 8.150 nan 0.000 0.425 20 M N 1.893 121.202 119.600 -0.485 0.000 2.268 20 M HA 0.355 4.833 4.480 -0.003 0.000 0.344 20 M C -2.107 173.658 176.300 -0.892 0.000 1.106 20 M CA -1.575 53.159 55.300 -0.944 0.000 1.010 20 M CB 1.970 33.758 32.600 -1.353 0.000 1.649 20 M HN 0.428 nan 8.290 nan 0.000 0.443 21 P HA 0.107 nan 4.420 nan 0.000 0.228 21 P C -1.816 175.499 177.300 0.024 0.000 1.748 21 P CA 0.284 63.228 63.100 -0.261 0.000 0.909 21 P CB -0.843 30.814 31.700 -0.070 0.000 1.882 22 W N -1.358 119.959 121.300 0.029 0.000 2.926 22 W HA 0.523 5.181 4.660 -0.004 0.000 0.361 22 W C -2.004 174.529 176.519 0.023 0.000 1.195 22 W CA -0.951 56.440 57.345 0.077 0.000 1.177 22 W CB 0.005 29.527 29.460 0.103 0.000 1.453 22 W HN -0.198 nan 8.180 nan 0.000 0.571 23 N N 1.352 120.267 118.700 0.358 0.000 2.581 23 N HA 0.455 5.193 4.740 -0.003 0.000 0.279 23 N C -2.097 173.520 175.510 0.178 0.000 1.124 23 N CA -0.438 52.727 53.050 0.191 0.000 0.833 23 N CB 0.799 39.325 38.487 0.064 0.000 1.338 23 N HN 0.665 nan 8.380 nan 0.000 0.533 24 L N 4.988 126.329 121.223 0.195 0.000 2.462 24 L HA 0.455 4.793 4.340 -0.003 0.000 0.255 24 L C -1.530 175.328 176.870 -0.021 0.000 1.076 24 L CA -1.633 53.207 54.840 0.001 0.000 0.920 24 L CB 1.982 43.933 42.059 -0.180 0.000 1.214 24 L HN 0.311 nan 8.230 nan 0.000 0.472 25 P HA -0.191 nan 4.420 nan 0.000 0.218 25 P C 1.491 178.793 177.300 0.003 0.000 1.148 25 P CA 1.141 64.245 63.100 0.007 0.000 0.822 25 P CB 0.389 32.095 31.700 0.009 0.000 0.784 26 A N 0.067 122.848 122.820 -0.066 0.000 1.972 26 A HA -0.229 4.089 4.320 -0.003 0.000 0.219 26 A C 2.178 179.807 177.584 0.075 0.000 1.169 26 A CA 2.141 54.164 52.037 -0.023 0.000 0.635 26 A CB -1.546 17.398 19.000 -0.094 0.000 0.810 26 A HN 0.203 nan 8.150 nan 0.000 0.446 27 D N -0.250 120.120 120.400 -0.050 0.000 2.149 27 D HA -0.080 4.558 4.640 -0.003 0.000 0.201 27 D C 1.781 178.239 176.300 0.263 0.000 0.972 27 D CA 0.943 55.044 54.000 0.168 0.000 0.835 27 D CB -0.201 40.612 40.800 0.023 0.000 0.966 27 D HN 0.414 nan 8.370 nan 0.000 0.476 28 L N 0.003 121.321 121.223 0.158 0.000 2.131 28 L HA -0.069 4.269 4.340 -0.003 0.000 0.210 28 L C 2.544 179.544 176.870 0.216 0.000 1.092 28 L CA 1.042 55.985 54.840 0.173 0.000 0.759 28 L CB -0.531 41.575 42.059 0.078 0.000 0.903 28 L HN 0.114 nan 8.230 nan 0.000 0.435 29 A N -0.309 122.608 122.820 0.162 0.000 1.929 29 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 29 A C 2.161 179.810 177.584 0.109 0.000 1.176 29 A CA 1.018 53.126 52.037 0.119 0.000 0.628 29 A CB -0.860 18.200 19.000 0.100 0.000 0.816 29 A HN 0.690 nan 8.150 nan 0.000 0.444 30 W N -0.104 121.138 121.300 -0.098 0.000 2.363 30 W HA -0.228 4.432 4.660 -0.001 0.000 0.296 30 W C 1.774 178.189 176.519 -0.174 0.000 1.212 30 W CA 1.679 58.842 57.345 -0.304 0.000 1.260 30 W CB -0.490 28.518 29.460 -0.753 0.000 1.131 30 W HN 0.400 nan 8.180 nan 0.000 0.530 31 F N 2.329 122.241 119.950 -0.063 0.000 2.102 31 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 31 F C 2.640 178.295 175.800 -0.242 0.000 1.105 31 F CA 2.918 60.820 58.000 -0.163 0.000 1.239 31 F CB -0.794 38.213 39.000 0.012 0.000 0.991 31 F HN -0.222 nan 8.300 nan 0.000 0.474 32 K N 0.381 120.719 120.400 -0.104 0.000 2.026 32 K HA -0.233 4.085 4.320 -0.003 0.000 0.208 32 K C 2.568 178.968 176.600 -0.333 0.000 1.048 32 K CA 1.903 58.071 56.287 -0.199 0.000 0.929 32 K CB -0.318 32.178 32.500 -0.008 0.000 0.713 32 K HN 0.265 nan 8.250 nan 0.000 0.439 33 R N 1.489 121.804 120.500 -0.308 0.000 2.096 33 R HA -0.136 4.202 4.340 -0.003 0.000 0.240 33 R C 1.755 177.766 176.300 -0.482 0.000 1.139 33 R CA 2.103 58.000 56.100 -0.339 0.000 0.952 33 R CB -1.606 28.508 30.300 -0.311 0.000 0.854 33 R HN 0.438 nan 8.270 nan 0.000 0.436 34 N N -0.250 118.019 118.700 -0.719 0.000 2.353 34 N HA -0.065 4.673 4.740 -0.003 0.000 0.185 34 N C 1.225 176.277 175.510 -0.764 0.000 1.098 34 N CA 1.547 54.100 53.050 -0.828 0.000 0.872 34 N CB 0.687 38.432 38.487 -1.236 0.000 0.970 34 N HN 0.749 nan 8.380 nan 0.000 0.467 35 T N -2.372 111.750 114.554 -0.720 0.000 2.990 35 T HA 0.175 4.523 4.350 -0.003 0.000 0.250 35 T C 0.764 175.218 174.700 -0.410 0.000 1.041 35 T CA -0.355 61.368 62.100 -0.628 0.000 1.010 35 T CB 0.137 68.482 68.868 -0.871 0.000 1.003 35 T HN -0.124 nan 8.240 nan 0.000 0.499 36 L N 3.131 124.143 121.223 -0.351 0.000 2.559 36 L HA 0.199 4.537 4.340 -0.003 0.000 0.282 36 L C 0.224 176.980 176.870 -0.190 0.000 1.232 36 L CA 0.812 55.515 54.840 -0.229 0.000 0.885 36 L CB -0.510 41.437 42.059 -0.186 0.000 1.131 36 L HN 0.352 nan 8.230 nan 0.000 0.498 37 N N 1.676 120.290 118.700 -0.143 0.000 2.741 37 N HA -0.214 4.524 4.740 -0.003 0.000 0.250 37 N C -0.841 174.596 175.510 -0.122 0.000 1.115 37 N CA 1.061 54.042 53.050 -0.114 0.000 0.724 37 N CB -0.894 37.535 38.487 -0.098 0.000 1.090 37 N HN 0.638 nan 8.380 nan 0.000 0.558 38 K N -0.064 120.247 120.400 -0.148 0.000 2.435 38 K HA 0.490 4.808 4.320 -0.003 0.000 0.251 38 K C -2.599 173.919 176.600 -0.137 0.000 0.954 38 K CA -1.643 54.559 56.287 -0.142 0.000 0.820 38 K CB 2.625 35.015 32.500 -0.183 0.000 1.292 38 K HN -0.182 nan 8.250 nan 0.000 0.436 39 P HA 0.055 nan 4.420 nan 0.000 0.275 39 P C -0.657 176.563 177.300 -0.133 0.000 1.227 39 P CA -0.455 62.578 63.100 -0.113 0.000 0.781 39 P CB 0.875 32.520 31.700 -0.092 0.000 0.906 40 V N 1.422 121.258 119.914 -0.129 0.000 2.495 40 V HA 0.575 4.693 4.120 -0.003 0.000 0.298 40 V C -0.192 175.816 176.094 -0.143 0.000 1.031 40 V CA -0.892 61.333 62.300 -0.126 0.000 0.871 40 V CB 1.377 33.155 31.823 -0.074 0.000 0.988 40 V HN 0.305 nan 8.190 nan 0.000 0.432 41 I N 6.812 127.271 120.570 -0.185 0.000 2.336 41 I HA 0.648 4.816 4.170 -0.003 0.000 0.292 41 I C 0.123 176.121 176.117 -0.199 0.000 0.991 41 I CA -0.418 60.744 61.300 -0.230 0.000 1.227 41 I CB 1.638 39.408 38.000 -0.384 0.000 1.366 41 I HN 0.877 nan 8.210 nan 0.000 0.466 42 M N 4.366 123.872 119.600 -0.157 0.000 2.575 42 M HA 0.748 5.226 4.480 -0.003 0.000 0.284 42 M C -0.502 175.745 176.300 -0.089 0.000 1.253 42 M CA -0.677 54.558 55.300 -0.109 0.000 0.861 42 M CB 2.017 34.596 32.600 -0.035 0.000 1.733 42 M HN 0.470 nan 8.290 nan 0.000 0.462 43 G N 0.784 109.549 108.800 -0.058 0.000 2.537 43 G HA2 0.309 4.267 3.960 -0.003 0.000 0.273 43 G HA3 0.309 4.267 3.960 -0.003 0.000 0.273 43 G C 0.250 175.154 174.900 0.007 0.000 1.189 43 G CA -0.618 44.465 45.100 -0.028 0.000 0.881 43 G HN 1.019 nan 8.290 nan 0.000 0.535 44 R N -0.572 119.918 120.500 -0.017 0.000 2.105 44 R HA -0.127 4.211 4.340 -0.003 0.000 0.239 44 R C 2.047 178.401 176.300 0.091 0.000 1.135 44 R CA 1.874 58.019 56.100 0.074 0.000 0.967 44 R CB -0.380 29.960 30.300 0.067 0.000 0.861 44 R HN 0.842 nan 8.270 nan 0.000 0.442 45 H N -1.083 118.056 119.070 0.114 0.000 2.321 45 H HA -0.050 4.504 4.556 -0.003 0.000 0.300 45 H C 2.053 177.400 175.328 0.032 0.000 1.087 45 H CA 1.906 57.992 56.048 0.063 0.000 1.319 45 H CB -0.038 29.741 29.762 0.028 0.000 1.379 45 H HN 0.202 nan 8.280 nan 0.000 0.501 46 T N 0.952 115.587 114.554 0.135 0.000 2.684 46 T HA -0.246 4.102 4.350 -0.003 0.000 0.267 46 T C 1.743 176.480 174.700 0.062 0.000 1.036 46 T CA 1.349 63.480 62.100 0.053 0.000 1.148 46 T CB -0.454 68.421 68.868 0.011 0.000 0.863 46 T HN 0.573 nan 8.240 nan 0.000 0.436 47 W N 2.187 123.451 121.300 -0.060 0.000 2.338 47 W HA -0.169 4.490 4.660 -0.001 0.000 0.304 47 W C 1.724 178.233 176.519 -0.017 0.000 1.212 47 W CA 1.370 58.670 57.345 -0.075 0.000 1.264 47 W CB -0.181 29.196 29.460 -0.138 0.000 1.142 47 W HN 0.410 nan 8.180 nan 0.000 0.512 48 E N 0.250 120.343 120.200 -0.179 0.000 2.150 48 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 48 E C 2.309 178.756 176.600 -0.255 0.000 0.985 48 E CA 1.585 57.823 56.400 -0.270 0.000 0.814 48 E CB -0.312 29.387 29.700 -0.003 0.000 0.752 48 E HN 0.117 nan 8.360 nan 0.000 0.466 49 S N 0.696 116.297 115.700 -0.165 0.000 2.383 49 S HA -0.074 4.394 4.470 -0.003 0.000 0.227 49 S C 1.985 176.455 174.600 -0.215 0.000 1.026 49 S CA 0.667 58.771 58.200 -0.160 0.000 0.981 49 S CB -0.041 63.087 63.200 -0.120 0.000 0.818 49 S HN 0.203 nan 8.310 nan 0.000 0.472 50 I N 0.416 120.825 120.570 -0.269 0.000 2.233 50 I HA -0.005 4.163 4.170 -0.003 0.000 0.243 50 I C 2.245 178.148 176.117 -0.357 0.000 1.093 50 I CA 1.022 62.161 61.300 -0.268 0.000 1.380 50 I CB -0.532 37.351 38.000 -0.196 0.000 1.067 50 I HN 0.489 nan 8.210 nan 0.000 0.413 51 G N 1.190 109.624 108.800 -0.610 0.000 2.217 51 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.246 51 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.246 51 G C 0.314 174.923 174.900 -0.484 0.000 0.990 51 G CA 0.456 45.235 45.100 -0.535 0.000 0.627 51 G HN 0.522 nan 8.290 nan 0.000 0.522 52 R N -1.150 119.080 120.500 -0.449 0.000 2.716 52 R HA 0.678 5.016 4.340 -0.003 0.000 0.271 52 R C -3.437 172.912 176.300 0.083 0.000 1.028 52 R CA -1.960 54.056 56.100 -0.140 0.000 0.883 52 R CB -0.277 29.999 30.300 -0.041 0.000 1.250 52 R HN 0.065 nan 8.270 nan 0.000 0.465 53 P HA 0.091 nan 4.420 nan 0.000 0.268 53 P C -0.615 176.780 177.300 0.159 0.000 1.204 53 P CA -0.147 63.133 63.100 0.300 0.000 0.768 53 P CB 0.435 32.246 31.700 0.186 0.000 0.842 54 L N 6.087 127.400 121.223 0.150 0.000 2.361 54 L HA 0.246 4.584 4.340 -0.003 0.000 0.278 54 L C -1.814 175.087 176.870 0.052 0.000 1.113 54 L CA -1.824 53.077 54.840 0.102 0.000 0.849 54 L CB 0.277 42.414 42.059 0.131 0.000 1.155 54 L HN 0.229 nan 8.230 nan 0.000 0.452 55 P HA 0.118 nan 4.420 nan 0.000 0.271 55 P C 0.698 177.990 177.300 -0.015 0.000 1.218 55 P CA 0.141 63.248 63.100 0.011 0.000 0.780 55 P CB 1.030 32.735 31.700 0.009 0.000 0.901 56 G N 1.196 109.981 108.800 -0.025 0.000 2.148 56 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.254 56 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.254 56 G C 0.094 174.955 174.900 -0.066 0.000 0.981 56 G CA -0.119 44.954 45.100 -0.046 0.000 0.670 56 G HN 0.633 nan 8.290 nan 0.000 0.528 57 R N -0.617 119.848 120.500 -0.058 0.000 2.651 57 R HA 0.514 4.852 4.340 -0.003 0.000 0.278 57 R C -0.171 176.089 176.300 -0.067 0.000 1.010 57 R CA -0.912 55.141 56.100 -0.078 0.000 0.896 57 R CB 1.515 31.762 30.300 -0.088 0.000 1.211 57 R HN 0.146 nan 8.270 nan 0.000 0.456 58 K N 2.135 122.486 120.400 -0.080 0.000 2.383 58 K HA 0.126 4.444 4.320 -0.003 0.000 0.286 58 K C -0.733 175.800 176.600 -0.112 0.000 1.051 58 K CA 0.051 56.286 56.287 -0.088 0.000 0.974 58 K CB 0.428 32.877 32.500 -0.085 0.000 0.968 58 K HN 0.511 nan 8.250 nan 0.000 0.475 59 N N 5.460 124.078 118.700 -0.137 0.000 2.422 59 N HA 0.241 4.979 4.740 -0.003 0.000 0.266 59 N C -0.854 174.475 175.510 -0.302 0.000 1.007 59 N CA -0.387 52.551 53.050 -0.187 0.000 0.941 59 N CB 1.093 39.465 38.487 -0.192 0.000 1.115 59 N HN 0.413 nan 8.380 nan 0.000 0.492 60 I N 3.880 124.278 120.570 -0.287 0.000 2.382 60 I HA 0.331 4.499 4.170 -0.003 0.000 0.286 60 I C -0.756 175.130 176.117 -0.385 0.000 1.002 60 I CA -0.735 60.376 61.300 -0.314 0.000 1.135 60 I CB 1.331 39.217 38.000 -0.191 0.000 1.288 60 I HN 0.250 nan 8.210 nan 0.000 0.448 61 I N 7.206 127.424 120.570 -0.587 0.000 2.378 61 I HA 0.374 4.542 4.170 -0.003 0.000 0.291 61 I C -0.049 175.884 176.117 -0.307 0.000 0.992 61 I CA -1.132 59.795 61.300 -0.621 0.000 1.154 61 I CB 1.331 38.480 38.000 -1.418 0.000 1.315 61 I HN 0.387 nan 8.210 nan 0.000 0.448 62 L N 4.840 125.984 121.223 -0.132 0.000 2.319 62 L HA 0.504 4.842 4.340 -0.003 0.000 0.280 62 L C 0.438 177.350 176.870 0.070 0.000 1.099 62 L CA 0.226 55.068 54.840 0.004 0.000 0.828 62 L CB 1.047 43.130 42.059 0.039 0.000 1.150 62 L HN 0.750 nan 8.230 nan 0.000 0.442 63 S N 0.206 115.990 115.700 0.139 0.000 2.542 63 S HA 0.192 4.660 4.470 -0.003 0.000 0.276 63 S C 0.525 175.181 174.600 0.093 0.000 1.148 63 S CA -0.161 58.124 58.200 0.142 0.000 0.886 63 S CB 1.606 64.973 63.200 0.278 0.000 1.109 63 S HN 0.656 nan 8.310 nan 0.000 0.458 64 S N 1.883 117.613 115.700 0.050 0.000 2.515 64 S HA 0.199 4.667 4.470 -0.003 0.000 0.231 64 S C 0.865 175.471 174.600 0.009 0.000 0.987 64 S CA 0.982 59.200 58.200 0.029 0.000 0.936 64 S CB -0.609 62.602 63.200 0.019 0.000 0.766 64 S HN 1.208 nan 8.310 nan 0.000 0.528 65 Q N 1.340 121.138 119.800 -0.003 0.000 2.241 65 Q HA 0.752 5.090 4.340 -0.003 0.000 0.262 65 Q C -3.135 172.793 176.000 -0.120 0.000 1.014 65 Q CA -2.609 53.162 55.803 -0.053 0.000 0.885 65 Q CB -0.795 27.906 28.738 -0.062 0.000 1.311 65 Q HN 0.358 nan 8.270 nan 0.000 0.461 66 P HA 0.295 nan 4.420 nan 0.000 0.268 66 P C 0.301 177.275 177.300 -0.544 0.000 1.208 66 P CA 0.417 63.364 63.100 -0.255 0.000 0.777 66 P CB 0.614 32.194 31.700 -0.199 0.000 0.875 67 G N 0.500 108.799 108.800 -0.836 0.000 2.614 67 G HA2 0.345 4.303 3.960 -0.003 0.000 0.239 67 G HA3 0.345 4.303 3.960 -0.003 0.000 0.239 67 G C 0.332 174.494 174.900 -1.229 0.000 1.240 67 G CA -0.151 43.736 45.100 -2.023 0.000 0.842 67 G HN 0.555 nan 8.290 nan 0.000 0.584 68 T N -2.389 111.445 114.554 -1.199 0.000 3.337 68 T HA 0.292 4.640 4.350 -0.003 0.000 0.299 68 T C -0.314 174.410 174.700 0.040 0.000 0.998 68 T CA -0.308 61.584 62.100 -0.348 0.000 0.948 68 T CB 0.494 69.258 68.868 -0.174 0.000 1.170 68 T HN 0.436 nan 8.240 nan 0.000 0.508 69 D N 0.658 121.174 120.400 0.194 0.000 2.613 69 D HA 0.219 4.857 4.640 -0.003 0.000 0.230 69 D C -0.618 175.889 176.300 0.346 0.000 1.365 69 D CA -0.283 53.947 54.000 0.383 0.000 0.976 69 D CB 1.954 43.138 40.800 0.641 0.000 1.415 69 D HN -0.160 nan 8.370 nan 0.000 0.589 70 D N 1.990 122.499 120.400 0.183 0.000 2.371 70 D HA -0.001 4.637 4.640 -0.003 0.000 0.221 70 D C 1.575 177.944 176.300 0.115 0.000 0.986 70 D CA 0.446 54.526 54.000 0.132 0.000 0.899 70 D CB 0.321 41.164 40.800 0.072 0.000 0.902 70 D HN 0.389 nan 8.370 nan 0.000 0.530 71 R N 0.006 120.582 120.500 0.126 0.000 2.275 71 R HA 0.076 4.414 4.340 -0.003 0.000 0.199 71 R C 0.820 177.118 176.300 -0.004 0.000 0.989 71 R CA 0.213 56.357 56.100 0.073 0.000 1.016 71 R CB 0.448 30.813 30.300 0.109 0.000 0.918 71 R HN 0.118 nan 8.270 nan 0.000 0.473 72 V N -3.555 116.317 119.914 -0.069 0.000 3.126 72 V HA 0.495 4.613 4.120 -0.003 0.000 0.314 72 V C -0.228 175.693 176.094 -0.289 0.000 1.138 72 V CA -0.992 61.128 62.300 -0.301 0.000 1.034 72 V CB 2.132 33.512 31.823 -0.738 0.000 1.075 72 V HN -0.215 nan 8.190 nan 0.000 0.442 73 T N 2.198 116.524 114.554 -0.381 0.000 2.744 73 T HA 0.481 4.829 4.350 -0.003 0.000 0.291 73 T C -1.019 173.437 174.700 -0.406 0.000 0.957 73 T CA 0.353 62.310 62.100 -0.238 0.000 1.002 73 T CB 0.285 69.055 68.868 -0.164 0.000 0.919 73 T HN 0.662 nan 8.240 nan 0.000 0.468 74 W N 3.277 124.482 121.300 -0.157 0.000 2.469 74 W HA 0.611 5.269 4.660 -0.003 0.000 0.320 74 W C -0.244 176.219 176.519 -0.093 0.000 1.086 74 W CA -0.686 56.569 57.345 -0.149 0.000 1.211 74 W CB 1.101 30.476 29.460 -0.142 0.000 1.298 74 W HN 0.511 nan 8.180 nan 0.000 0.525 75 V N -0.246 119.744 119.914 0.127 0.000 3.049 75 V HA 0.542 4.660 4.120 -0.003 0.000 0.309 75 V C -0.176 175.968 176.094 0.084 0.000 1.148 75 V CA -1.552 60.794 62.300 0.076 0.000 0.990 75 V CB 2.367 34.208 31.823 0.030 0.000 1.039 75 V HN 0.680 nan 8.190 nan 0.000 0.430 76 K N 1.338 121.776 120.400 0.063 0.000 2.374 76 K HA 0.433 4.751 4.320 -0.003 0.000 0.202 76 K C 0.330 176.955 176.600 0.040 0.000 1.040 76 K CA 0.681 57.000 56.287 0.053 0.000 1.085 76 K CB 0.860 33.383 32.500 0.039 0.000 0.873 76 K HN 1.008 nan 8.250 nan 0.000 0.539 77 S N -2.095 113.630 115.700 0.042 0.000 2.588 77 S HA 0.192 4.660 4.470 -0.003 0.000 0.269 77 S C 0.814 175.441 174.600 0.045 0.000 1.157 77 S CA -0.920 57.298 58.200 0.030 0.000 0.824 77 S CB 1.346 64.554 63.200 0.014 0.000 1.126 77 S HN -0.213 nan 8.310 nan 0.000 0.464 78 V N 1.333 121.251 119.914 0.007 0.000 2.287 78 V HA -0.156 3.962 4.120 -0.003 0.000 0.248 78 V C 2.090 178.205 176.094 0.035 0.000 1.053 78 V CA 2.492 64.782 62.300 -0.017 0.000 1.027 78 V CB -0.880 30.780 31.823 -0.272 0.000 0.646 78 V HN 0.916 nan 8.190 nan 0.000 0.447 79 D N -0.479 119.922 120.400 0.003 0.000 2.144 79 D HA -0.134 4.504 4.640 -0.003 0.000 0.200 79 D C 2.253 178.578 176.300 0.041 0.000 0.978 79 D CA 1.051 55.063 54.000 0.020 0.000 0.833 79 D CB -0.142 40.660 40.800 0.003 0.000 0.961 79 D HN 0.551 nan 8.370 nan 0.000 0.470 80 E N 0.509 120.732 120.200 0.039 0.000 2.106 80 E HA -0.102 4.246 4.350 -0.003 0.000 0.192 80 E C 2.088 178.716 176.600 0.047 0.000 0.984 80 E CA 0.826 57.248 56.400 0.037 0.000 0.806 80 E CB 0.007 29.727 29.700 0.033 0.000 0.750 80 E HN 0.173 nan 8.360 nan 0.000 0.458 81 A N 1.259 124.126 122.820 0.079 0.000 1.902 81 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 81 A C 2.157 179.792 177.584 0.085 0.000 1.181 81 A CA 1.148 53.236 52.037 0.085 0.000 0.623 81 A CB -0.564 18.542 19.000 0.177 0.000 0.818 81 A HN 0.136 nan 8.150 nan 0.000 0.443 82 I N -0.360 120.291 120.570 0.135 0.000 2.252 82 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 82 I C 2.936 179.086 176.117 0.055 0.000 1.102 82 I CA 0.959 62.328 61.300 0.115 0.000 1.385 82 I CB -0.297 37.790 38.000 0.145 0.000 1.064 82 I HN 0.348 nan 8.210 nan 0.000 0.414 83 A N 0.747 123.594 122.820 0.044 0.000 1.933 83 A HA -0.135 4.183 4.320 -0.003 0.000 0.218 83 A C 2.466 180.056 177.584 0.010 0.000 1.175 83 A CA 1.703 53.754 52.037 0.023 0.000 0.628 83 A CB -0.738 18.274 19.000 0.019 0.000 0.814 83 A HN 0.428 nan 8.150 nan 0.000 0.444 84 A N -1.493 121.330 122.820 0.006 0.000 2.172 84 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 84 A C 1.978 179.547 177.584 -0.024 0.000 1.154 84 A CA 1.384 53.413 52.037 -0.014 0.000 0.701 84 A CB -0.993 17.991 19.000 -0.027 0.000 0.789 84 A HN 0.594 nan 8.150 nan 0.000 0.465 85 C N -1.625 117.665 119.300 -0.017 0.000 2.514 85 C HA 0.427 4.885 4.460 -0.003 0.000 0.271 85 C C 1.925 176.902 174.990 -0.021 0.000 1.399 85 C CA 0.070 59.072 59.018 -0.027 0.000 1.765 85 C CB -1.592 26.135 27.740 -0.023 0.000 1.893 85 C HN 1.002 nan 8.230 nan 0.000 0.531 86 G N 0.830 109.624 108.800 -0.011 0.000 2.575 86 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.267 86 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.267 86 G C -0.350 174.546 174.900 -0.006 0.000 1.264 86 G CA 0.171 45.266 45.100 -0.009 0.000 0.935 86 G HN 0.677 nan 8.290 nan 0.000 0.568 87 D N -0.227 120.168 120.400 -0.008 0.000 2.456 87 D HA 0.716 5.354 4.640 -0.003 0.000 0.219 87 D C 0.542 176.835 176.300 -0.012 0.000 1.126 87 D CA 0.496 54.492 54.000 -0.006 0.000 0.890 87 D CB 0.655 nan 40.800 nan 0.000 1.025 87 D HN 1.894 nan 8.370 nan 0.000 0.511 88 V N -0.723 119.184 119.914 -0.012 0.000 2.914 88 V HA 0.773 4.891 4.120 -0.003 0.000 0.314 88 V C -1.816 174.270 176.094 -0.014 0.000 1.084 88 V CA -1.598 60.690 62.300 -0.020 0.000 0.963 88 V CB 1.288 33.092 31.823 -0.031 0.000 1.025 88 V HN 0.229 nan 8.190 nan 0.000 0.432 89 P HA 0.082 nan 4.420 nan 0.000 0.220 89 P C 0.056 177.354 177.300 -0.003 0.000 1.148 89 P CA 1.113 64.207 63.100 -0.009 0.000 0.803 89 P CB 0.291 31.982 31.700 -0.016 0.000 0.782 90 E N -0.549 119.642 120.200 -0.015 0.000 2.343 90 E HA 0.337 4.685 4.350 -0.003 0.000 0.288 90 E C -1.278 175.301 176.600 -0.035 0.000 0.907 90 E CA -0.488 55.907 56.400 -0.009 0.000 0.792 90 E CB 1.191 30.886 29.700 -0.008 0.000 1.275 90 E HN -0.110 nan 8.360 nan 0.000 0.402 91 I N 4.274 124.831 120.570 -0.021 0.000 2.359 91 I HA 0.329 4.497 4.170 -0.003 0.000 0.294 91 I C -0.128 175.946 176.117 -0.072 0.000 0.987 91 I CA -0.813 60.455 61.300 -0.054 0.000 1.225 91 I CB 1.232 39.213 38.000 -0.031 0.000 1.366 91 I HN 0.405 nan 8.210 nan 0.000 0.466 92 M N 6.471 125.995 119.600 -0.126 0.000 2.205 92 M HA 0.376 4.854 4.480 -0.003 0.000 0.344 92 M C -0.658 175.559 176.300 -0.139 0.000 1.085 92 M CA -0.739 54.477 55.300 -0.139 0.000 1.001 92 M CB 1.467 33.926 32.600 -0.235 0.000 1.626 92 M HN 0.156 nan 8.290 nan 0.000 0.442 93 V N 5.794 125.655 119.914 -0.089 0.000 2.370 93 V HA 0.358 4.476 4.120 -0.003 0.000 0.279 93 V C 0.962 177.121 176.094 0.108 0.000 1.029 93 V CA -0.347 61.874 62.300 -0.131 0.000 0.870 93 V CB 1.230 32.915 31.823 -0.230 0.000 0.984 93 V HN 0.879 nan 8.190 nan 0.000 0.451 94 I N 1.953 122.554 120.570 0.051 0.000 3.974 94 I HA 0.792 4.960 4.170 -0.003 0.000 0.334 94 I C 0.650 176.783 176.117 0.026 0.000 1.437 94 I CA 0.099 61.525 61.300 0.210 0.000 1.113 94 I CB 0.242 38.429 38.000 0.311 0.000 1.063 94 I HN 0.748 nan 8.210 nan 0.000 0.400 95 G N 0.301 108.840 108.800 -0.436 0.000 2.408 95 G HA2 0.206 4.164 3.960 -0.003 0.000 0.682 95 G HA3 0.206 4.164 3.960 -0.003 0.000 0.682 95 G C -0.279 174.359 174.900 -0.436 0.000 1.303 95 G CA -0.574 43.986 45.100 -0.902 0.000 0.966 95 G HN 0.538 nan 8.290 nan 0.000 0.560 96 G N -1.079 107.542 108.800 -0.298 0.000 2.714 96 G HA2 0.632 4.590 3.960 -0.003 0.000 0.197 96 G HA3 0.632 4.590 3.960 -0.003 0.000 0.197 96 G C 1.559 176.307 174.900 -0.254 0.000 1.449 96 G CA 0.815 45.764 45.100 -0.251 0.000 1.065 96 G HN 1.871 nan 8.290 nan 0.000 0.575 97 G N -0.356 108.476 108.800 0.052 0.000 2.440 97 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 97 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 97 G C 1.830 176.805 174.900 0.125 0.000 1.154 97 G CA 1.400 46.613 45.100 0.188 0.000 0.767 97 G HN 0.558 nan 8.290 nan 0.000 0.552 98 R N 0.193 120.745 120.500 0.087 0.000 2.091 98 R HA -0.028 4.310 4.340 -0.003 0.000 0.238 98 R C 2.476 178.829 176.300 0.088 0.000 1.136 98 R CA 1.749 57.900 56.100 0.085 0.000 0.959 98 R CB -0.804 29.549 30.300 0.088 0.000 0.856 98 R HN 0.219 nan 8.270 nan 0.000 0.437 99 V N 0.049 119.993 119.914 0.050 0.000 2.358 99 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 99 V C 1.872 178.109 176.094 0.240 0.000 1.047 99 V CA 1.652 64.029 62.300 0.130 0.000 1.035 99 V CB -0.711 31.108 31.823 -0.007 0.000 0.658 99 V HN 0.277 nan 8.190 nan 0.000 0.452 100 Y N 1.090 121.482 120.300 0.154 0.000 2.165 100 Y HA -0.220 4.328 4.550 -0.004 0.000 0.286 100 Y C 2.530 178.441 175.900 0.019 0.000 1.155 100 Y CA 1.354 59.504 58.100 0.083 0.000 1.164 100 Y CB -0.814 37.604 38.460 -0.069 0.000 0.978 100 Y HN 0.376 nan 8.280 nan 0.000 0.513 101 E N -0.250 120.049 120.200 0.164 0.000 2.085 101 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 101 E C 2.076 178.719 176.600 0.072 0.000 0.994 101 E CA 1.629 58.073 56.400 0.074 0.000 0.801 101 E CB -0.221 29.518 29.700 0.065 0.000 0.743 101 E HN 0.617 nan 8.360 nan 0.000 0.453 102 Q N -0.784 119.065 119.800 0.081 0.000 2.187 102 Q HA -0.048 4.290 4.340 -0.003 0.000 0.199 102 Q C 1.529 177.443 176.000 -0.143 0.000 0.957 102 Q CA 0.884 56.652 55.803 -0.058 0.000 0.857 102 Q CB 0.109 28.762 28.738 -0.142 0.000 0.929 102 Q HN 0.262 nan 8.270 nan 0.000 0.453 103 F N -0.439 119.561 119.950 0.083 0.000 2.698 103 F HA 0.010 4.534 4.527 -0.006 0.000 0.295 103 F C 1.722 177.592 175.800 0.117 0.000 1.124 103 F CA -0.108 57.953 58.000 0.101 0.000 1.426 103 F CB 0.095 39.169 39.000 0.123 0.000 1.120 103 F HN 0.048 nan 8.300 nan 0.000 0.583 104 L N 2.077 123.452 121.223 0.253 0.000 2.013 104 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 104 L C -0.744 176.252 176.870 0.209 0.000 1.073 104 L CA 2.330 57.283 54.840 0.188 0.000 0.753 104 L CB -1.790 40.308 42.059 0.064 0.000 0.890 104 L HN -0.082 nan 8.230 nan 0.000 0.432 105 P HA -0.137 nan 4.420 nan 0.000 0.222 105 P C 1.016 178.387 177.300 0.118 0.000 1.147 105 P CA 1.466 64.642 63.100 0.125 0.000 0.790 105 P CB -0.081 31.660 31.700 0.068 0.000 0.780 106 K N -1.005 119.476 120.400 0.134 0.000 2.379 106 K HA 0.262 4.580 4.320 -0.003 0.000 0.194 106 K C 0.905 177.617 176.600 0.187 0.000 1.031 106 K CA -0.105 56.264 56.287 0.136 0.000 1.037 106 K CB 0.185 32.767 32.500 0.136 0.000 0.824 106 K HN 0.056 nan 8.250 nan 0.000 0.516 107 A N 0.989 123.960 122.820 0.251 0.000 2.316 107 A HA 0.378 4.696 4.320 -0.003 0.000 0.284 107 A C 0.926 178.688 177.584 0.297 0.000 1.115 107 A CA -0.013 52.200 52.037 0.293 0.000 0.812 107 A CB 0.635 19.842 19.000 0.344 0.000 1.064 107 A HN 0.313 nan 8.150 nan 0.000 0.489 108 Q N 0.763 120.709 119.800 0.244 0.000 2.317 108 Q HA 0.354 4.692 4.340 -0.003 0.000 0.220 108 Q C 0.522 176.707 176.000 0.308 0.000 0.873 108 Q CA 1.277 57.180 55.803 0.168 0.000 0.936 108 Q CB 0.064 28.852 28.738 0.084 0.000 1.105 108 Q HN 0.790 nan 8.270 nan 0.000 0.520 109 K N -0.415 120.216 120.400 0.386 0.000 2.523 109 K HA 0.726 5.044 4.320 -0.003 0.000 0.257 109 K C -1.841 174.875 176.600 0.193 0.000 0.932 109 K CA -0.582 55.881 56.287 0.294 0.000 0.812 109 K CB 1.778 34.353 32.500 0.125 0.000 1.326 109 K HN 0.244 nan 8.250 nan 0.000 0.433 110 L N 3.771 124.999 121.223 0.009 0.000 2.362 110 L HA 0.502 4.840 4.340 -0.003 0.000 0.275 110 L C -1.345 175.503 176.870 -0.036 0.000 0.998 110 L CA -1.021 53.779 54.840 -0.067 0.000 0.820 110 L CB 1.458 43.293 42.059 -0.374 0.000 1.270 110 L HN 0.594 nan 8.230 nan 0.000 0.415 111 Y N 3.846 124.179 120.300 0.056 0.000 2.388 111 Y HA 0.565 5.112 4.550 -0.005 0.000 0.328 111 Y C -0.281 175.720 175.900 0.168 0.000 0.963 111 Y CA -0.470 57.753 58.100 0.204 0.000 1.240 111 Y CB 1.273 39.844 38.460 0.185 0.000 1.118 111 Y HN 0.306 nan 8.280 nan 0.000 0.484 112 L N 3.132 124.484 121.223 0.215 0.000 2.346 112 L HA 0.637 4.975 4.340 -0.003 0.000 0.274 112 L C -0.280 176.515 176.870 -0.126 0.000 1.007 112 L CA -0.751 54.017 54.840 -0.120 0.000 0.818 112 L CB 2.185 43.974 42.059 -0.449 0.000 1.284 112 L HN 0.460 nan 8.230 nan 0.000 0.424 113 T N 1.112 115.553 114.554 -0.187 0.000 2.788 113 T HA 0.329 4.677 4.350 -0.003 0.000 0.296 113 T C -0.384 174.074 174.700 -0.404 0.000 1.009 113 T CA -0.500 61.478 62.100 -0.203 0.000 0.949 113 T CB 0.100 68.942 68.868 -0.043 0.000 0.946 113 T HN 0.301 nan 8.240 nan 0.000 0.453 114 H N 3.888 122.859 119.070 -0.166 0.000 2.761 114 H HA 0.330 4.884 4.556 -0.003 0.000 0.284 114 H C 0.077 175.277 175.328 -0.213 0.000 1.105 114 H CA -0.289 55.652 56.048 -0.179 0.000 1.352 114 H CB 0.548 30.235 29.762 -0.125 0.000 1.423 114 H HN 0.501 nan 8.280 nan 0.000 0.464 115 I N 3.403 123.844 120.570 -0.215 0.000 2.331 115 I HA 0.007 4.175 4.170 -0.003 0.000 0.292 115 I C 0.288 176.278 176.117 -0.211 0.000 0.998 115 I CA -0.528 60.597 61.300 -0.291 0.000 1.267 115 I CB 1.095 38.697 38.000 -0.665 0.000 1.386 115 I HN 0.362 nan 8.210 nan 0.000 0.476 116 D N 7.505 127.829 120.400 -0.128 0.000 2.608 116 D HA 0.345 4.983 4.640 -0.003 0.000 0.224 116 D C -0.075 176.106 176.300 -0.197 0.000 1.123 116 D CA 0.210 54.156 54.000 -0.091 0.000 1.030 116 D CB 0.638 41.440 40.800 0.003 0.000 1.093 116 D HN 0.535 nan 8.370 nan 0.000 0.497 117 A N 0.757 123.387 122.820 -0.317 0.000 2.359 117 A HA 0.588 4.906 4.320 -0.003 0.000 0.303 117 A C 0.093 177.582 177.584 -0.159 0.000 1.066 117 A CA -0.780 50.988 52.037 -0.448 0.000 0.730 117 A CB 1.082 19.598 19.000 -0.806 0.000 1.211 117 A HN 0.241 nan 8.150 nan 0.000 0.439 118 E N 1.249 121.408 120.200 -0.068 0.000 1.986 118 E HA 0.539 4.887 4.350 -0.003 0.000 0.264 118 E C -0.361 176.257 176.600 0.030 0.000 1.023 118 E CA -0.101 56.298 56.400 -0.001 0.000 0.834 118 E CB 0.286 29.994 29.700 0.013 0.000 1.111 118 E HN 1.947 nan 8.360 nan 0.000 0.417 119 V N -1.150 118.794 119.914 0.050 0.000 2.876 119 V HA 0.677 4.795 4.120 -0.003 0.000 0.312 119 V C -0.044 176.099 176.094 0.082 0.000 1.085 119 V CA -1.261 61.083 62.300 0.074 0.000 0.945 119 V CB 1.942 33.830 31.823 0.108 0.000 1.017 119 V HN 0.656 nan 8.190 nan 0.000 0.428 120 E N 1.526 121.767 120.200 0.067 0.000 2.354 120 E HA 0.589 4.937 4.350 -0.003 0.000 0.269 120 E C 0.067 176.694 176.600 0.045 0.000 1.036 120 E CA 0.052 56.496 56.400 0.074 0.000 0.876 120 E CB 1.302 31.037 29.700 0.058 0.000 1.009 120 E HN 1.172 nan 8.360 nan 0.000 0.416 121 G N 2.181 111.009 108.800 0.047 0.000 2.481 121 G HA2 0.214 4.172 3.960 -0.003 0.000 0.315 121 G HA3 0.214 4.172 3.960 -0.003 0.000 0.315 121 G C -0.332 174.569 174.900 0.001 0.000 1.231 121 G CA -0.520 44.523 45.100 -0.095 0.000 0.968 121 G HN 0.694 nan 8.290 nan 0.000 0.482 122 D N -1.235 119.143 120.400 -0.037 0.000 2.369 122 D HA 0.150 4.788 4.640 -0.003 0.000 0.211 122 D C 0.483 176.816 176.300 0.054 0.000 1.077 122 D CA 0.016 54.049 54.000 0.055 0.000 0.842 122 D CB 0.588 41.402 40.800 0.023 0.000 0.947 122 D HN 0.198 nan 8.370 nan 0.000 0.509 123 T N 0.026 114.506 114.554 -0.122 0.000 2.921 123 T HA 0.362 4.710 4.350 -0.003 0.000 0.297 123 T C -1.122 173.424 174.700 -0.257 0.000 1.013 123 T CA -0.695 61.385 62.100 -0.033 0.000 0.990 123 T CB 1.783 70.659 68.868 0.013 0.000 1.023 123 T HN 0.095 nan 8.240 nan 0.000 0.447 124 H N 1.066 120.235 119.070 0.165 0.000 2.768 124 H HA 0.392 4.946 4.556 -0.003 0.000 0.371 124 H C -0.866 174.615 175.328 0.255 0.000 1.151 124 H CA -0.705 55.462 56.048 0.198 0.000 1.165 124 H CB 1.950 31.796 29.762 0.139 0.000 1.722 124 H HN 0.495 nan 8.280 nan 0.000 0.543 125 F N 3.577 123.652 119.950 0.208 0.000 2.518 125 F HA 0.147 4.671 4.527 -0.004 0.000 0.359 125 F C -1.902 174.001 175.800 0.171 0.000 1.118 125 F CA -1.564 56.530 58.000 0.157 0.000 1.287 125 F CB 0.558 39.594 39.000 0.060 0.000 1.132 125 F HN 0.312 nan 8.300 nan 0.000 0.587 126 P HA 0.009 nan 4.420 nan 0.000 0.269 126 P C -1.129 176.223 177.300 0.086 0.000 1.209 126 P CA -0.078 62.971 63.100 -0.085 0.000 0.776 126 P CB 0.453 32.040 31.700 -0.188 0.000 0.876 127 D N 1.126 121.582 120.400 0.093 0.000 2.362 127 D HA 0.258 4.896 4.640 -0.003 0.000 0.242 127 D C -0.826 175.576 176.300 0.170 0.000 1.132 127 D CA 0.396 54.435 54.000 0.064 0.000 0.907 127 D CB 0.182 40.993 40.800 0.018 0.000 1.195 127 D HN 0.385 nan 8.370 nan 0.000 0.429 128 Y N -0.776 119.591 120.300 0.112 0.000 2.609 128 Y HA 0.444 4.993 4.550 -0.002 0.000 0.336 128 Y C -0.946 175.061 175.900 0.178 0.000 1.129 128 Y CA -1.490 56.703 58.100 0.156 0.000 1.040 128 Y CB 0.660 39.229 38.460 0.181 0.000 1.310 128 Y HN 0.165 nan 8.280 nan 0.000 0.460 129 E N 3.910 124.361 120.200 0.420 0.000 2.220 129 E HA 0.282 4.630 4.350 -0.003 0.000 0.272 129 E C -2.087 174.789 176.600 0.460 0.000 1.099 129 E CA -2.573 54.011 56.400 0.305 0.000 0.907 129 E CB 1.030 30.876 29.700 0.243 0.000 1.022 129 E HN 0.447 nan 8.360 nan 0.000 0.428 130 P HA -0.106 nan 4.420 nan 0.000 0.220 130 P C 0.202 177.704 177.300 0.336 0.000 1.148 130 P CA 0.854 64.153 63.100 0.331 0.000 0.803 130 P CB 0.306 32.084 31.700 0.129 0.000 0.782 131 D N -0.365 120.168 120.400 0.221 0.000 2.263 131 D HA -0.124 4.514 4.640 -0.003 0.000 0.208 131 D C 1.112 177.491 176.300 0.132 0.000 0.971 131 D CA 0.960 55.051 54.000 0.152 0.000 0.867 131 D CB -0.599 40.259 40.800 0.096 0.000 0.929 131 D HN 0.173 nan 8.370 nan 0.000 0.492 132 D N -1.041 119.465 120.400 0.177 0.000 2.363 132 D HA -0.029 4.609 4.640 -0.003 0.000 0.220 132 D C -0.078 176.013 176.300 -0.349 0.000 0.994 132 D CA 0.361 54.318 54.000 -0.073 0.000 0.890 132 D CB 0.084 40.834 40.800 -0.084 0.000 0.906 132 D HN 0.278 nan 8.370 nan 0.000 0.530 133 W N 0.784 122.147 121.300 0.106 0.000 2.785 133 W HA 0.347 5.004 4.660 -0.005 0.000 0.333 133 W C -0.011 176.555 176.519 0.079 0.000 1.062 133 W CA -0.961 56.434 57.345 0.083 0.000 1.233 133 W CB 1.393 30.920 29.460 0.111 0.000 1.413 133 W HN -0.359 nan 8.180 nan 0.000 0.489 134 E N 1.790 122.144 120.200 0.257 0.000 2.151 134 E HA 0.360 4.708 4.350 -0.003 0.000 0.275 134 E C -0.596 176.121 176.600 0.196 0.000 0.936 134 E CA -0.447 56.059 56.400 0.177 0.000 0.777 134 E CB 1.447 31.206 29.700 0.100 0.000 1.108 134 E HN 0.243 nan 8.360 nan 0.000 0.401 135 S N 3.213 119.014 115.700 0.168 0.000 2.481 135 S HA 0.105 4.573 4.470 -0.003 0.000 0.276 135 S C 0.715 175.395 174.600 0.133 0.000 1.247 135 S CA -0.376 57.917 58.200 0.154 0.000 1.053 135 S CB 0.715 63.989 63.200 0.122 0.000 0.925 135 S HN 0.515 nan 8.310 nan 0.000 0.491 136 V N 3.540 123.550 119.914 0.160 0.000 3.605 136 V HA 0.586 4.704 4.120 -0.003 0.000 0.284 136 V C -0.169 176.083 176.094 0.263 0.000 1.386 136 V CA -0.180 62.220 62.300 0.166 0.000 1.053 136 V CB -0.732 31.170 31.823 0.131 0.000 0.857 136 V HN 0.717 nan 8.190 nan 0.000 0.436 137 F N -0.024 119.975 119.950 0.082 0.000 2.635 137 F HA 0.750 5.276 4.527 -0.002 0.000 0.314 137 F C -0.943 174.925 175.800 0.115 0.000 1.119 137 F CA -0.151 57.913 58.000 0.106 0.000 1.000 137 F CB 1.904 40.990 39.000 0.143 0.000 1.278 137 F HN -0.107 nan 8.300 nan 0.000 0.446 138 S N 3.736 119.038 115.700 -0.663 0.000 2.549 138 S HA 0.535 5.003 4.470 -0.003 0.000 0.280 138 S C -1.663 172.462 174.600 -0.791 0.000 1.109 138 S CA -0.754 57.140 58.200 -0.510 0.000 0.905 138 S CB 2.146 65.208 63.200 -0.230 0.000 1.081 138 S HN 0.669 nan 8.310 nan 0.000 0.477 139 E N 1.782 121.713 120.200 -0.448 0.000 2.378 139 E HA 0.294 4.642 4.350 -0.003 0.000 0.282 139 E C -1.743 174.646 176.600 -0.352 0.000 0.910 139 E CA -0.361 55.852 56.400 -0.312 0.000 0.816 139 E CB 0.858 30.551 29.700 -0.013 0.000 1.359 139 E HN 0.513 nan 8.360 nan 0.000 0.397 140 F N 4.452 124.083 119.950 -0.532 0.000 2.384 140 F HA 0.387 4.912 4.527 -0.003 0.000 0.338 140 F C -0.495 174.740 175.800 -0.941 0.000 1.103 140 F CA 0.073 57.716 58.000 -0.594 0.000 1.157 140 F CB 0.646 39.405 39.000 -0.401 0.000 1.167 140 F HN 0.455 nan 8.300 nan 0.000 0.529 141 H N 4.182 122.230 119.070 -1.704 0.000 2.759 141 H HA 0.212 4.766 4.556 -0.004 0.000 0.354 141 H C -0.930 173.438 175.328 -1.601 0.000 1.074 141 H CA -0.871 54.327 56.048 -1.417 0.000 1.226 141 H CB 1.610 30.462 29.762 -1.516 0.000 1.648 141 H HN 0.591 nan 8.280 nan 0.000 0.529 142 D N 1.087 121.103 120.400 -0.640 0.000 2.357 142 D HA 0.235 4.873 4.640 -0.003 0.000 0.242 142 D C 0.586 176.758 176.300 -0.214 0.000 1.153 142 D CA -0.258 53.559 54.000 -0.305 0.000 0.918 142 D CB 1.455 42.242 40.800 -0.020 0.000 1.181 142 D HN 0.597 nan 8.370 nan 0.000 0.435 143 A N 1.516 124.287 122.820 -0.081 0.000 2.507 143 A HA 0.243 4.561 4.320 -0.003 0.000 0.235 143 A C 0.184 177.777 177.584 0.014 0.000 1.070 143 A CA 0.211 52.254 52.037 0.011 0.000 0.768 143 A CB 0.204 19.210 19.000 0.010 0.000 1.011 143 A HN 0.682 nan 8.150 nan 0.000 0.502 144 D N -1.502 118.918 120.400 0.032 0.000 2.812 144 D HA 0.513 5.151 4.640 -0.003 0.000 0.318 144 D C 0.507 176.814 176.300 0.013 0.000 1.234 144 D CA 0.056 54.071 54.000 0.024 0.000 0.989 144 D CB 0.624 41.447 40.800 0.038 0.000 1.442 144 D HN 0.525 nan 8.370 nan 0.000 0.537 145 A N -0.981 121.845 122.820 0.011 0.000 2.070 145 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 145 A C 1.625 179.209 177.584 0.000 0.000 1.159 145 A CA 1.609 53.648 52.037 0.003 0.000 0.656 145 A CB -0.634 18.369 19.000 0.006 0.000 0.800 145 A HN 0.436 nan 8.150 nan 0.000 0.453 146 Q N -0.312 119.493 119.800 0.008 0.000 2.319 146 Q HA 0.214 4.552 4.340 -0.003 0.000 0.209 146 Q C -0.615 175.384 176.000 -0.002 0.000 0.884 146 Q CA 0.227 56.033 55.803 0.005 0.000 0.938 146 Q CB 0.594 29.340 28.738 0.012 0.000 1.098 146 Q HN 0.555 nan 8.270 nan 0.000 0.517 147 N N -0.381 118.320 118.700 0.002 0.000 2.607 147 N HA 0.061 4.799 4.740 -0.003 0.000 0.271 147 N C -0.423 175.072 175.510 -0.025 0.000 1.142 147 N CA 0.087 53.135 53.050 -0.003 0.000 0.810 147 N CB 1.804 40.319 38.487 0.045 0.000 1.306 147 N HN 0.065 nan 8.380 nan 0.000 0.536 148 S N 0.073 115.696 115.700 -0.127 0.000 2.555 148 S HA -0.017 4.451 4.470 -0.003 0.000 0.230 148 S C 0.319 174.689 174.600 -0.383 0.000 0.978 148 S CA 0.731 58.771 58.200 -0.266 0.000 0.934 148 S CB -0.221 62.751 63.200 -0.379 0.000 0.766 148 S HN 0.547 nan 8.310 nan 0.000 0.533 149 H N 1.107 120.206 119.070 0.049 0.000 2.679 149 H HA 0.585 5.139 4.556 -0.003 0.000 0.367 149 H C -0.041 175.327 175.328 0.067 0.000 1.162 149 H CA -0.467 55.603 56.048 0.037 0.000 1.181 149 H CB 1.722 31.485 29.762 0.002 0.000 1.693 149 H HN 0.265 nan 8.280 nan 0.000 0.538 150 S N 1.264 117.033 115.700 0.114 0.000 2.593 150 S HA 0.329 4.797 4.470 -0.003 0.000 0.269 150 S C -0.772 173.756 174.600 -0.120 0.000 1.334 150 S CA -0.454 57.661 58.200 -0.142 0.000 1.015 150 S CB 0.224 63.338 63.200 -0.144 0.000 0.912 150 S HN 0.654 nan 8.310 nan 0.000 0.541 151 Y N -2.477 117.525 120.300 -0.497 0.000 2.624 151 Y HA 0.719 5.267 4.550 -0.004 0.000 0.334 151 Y C -0.970 174.547 175.900 -0.638 0.000 1.155 151 Y CA -1.736 56.069 58.100 -0.490 0.000 1.046 151 Y CB 0.675 38.823 38.460 -0.520 0.000 1.316 151 Y HN 0.900 nan 8.280 nan 0.000 0.457 152 C N 3.536 122.608 119.300 -0.380 0.000 2.446 152 C HA 0.754 5.212 4.460 -0.003 0.000 0.329 152 C C -1.093 173.721 174.990 -0.293 0.000 1.166 152 C CA -0.866 57.933 59.018 -0.366 0.000 1.341 152 C CB -0.927 26.784 27.740 -0.048 0.000 1.970 152 C HN 0.647 nan 8.230 nan 0.000 0.452 153 F N 3.663 123.487 119.950 -0.209 0.000 2.418 153 F HA 0.533 5.058 4.527 -0.002 0.000 0.341 153 F C 0.656 176.391 175.800 -0.109 0.000 1.120 153 F CA 0.266 58.004 58.000 -0.437 0.000 1.232 153 F CB 0.550 38.903 39.000 -1.078 0.000 1.175 153 F HN 0.600 nan 8.300 nan 0.000 0.569 154 E N 2.524 122.876 120.200 0.252 0.000 2.343 154 E HA 0.592 4.940 4.350 -0.003 0.000 0.278 154 E C -1.681 175.152 176.600 0.389 0.000 0.910 154 E CA -0.586 56.008 56.400 0.322 0.000 0.757 154 E CB 1.966 31.849 29.700 0.305 0.000 1.218 154 E HN 0.556 nan 8.360 nan 0.000 0.435 155 I N 4.201 125.002 120.570 0.386 0.000 2.509 155 I HA 0.391 4.559 4.170 -0.003 0.000 0.293 155 I C -1.036 175.154 176.117 0.122 0.000 1.020 155 I CA -0.836 60.551 61.300 0.145 0.000 1.088 155 I CB 1.396 39.402 38.000 0.010 0.000 1.267 155 I HN 0.357 nan 8.210 nan 0.000 0.430 156 L N 5.698 126.960 121.223 0.064 0.000 2.370 156 L HA 0.553 4.891 4.340 -0.003 0.000 0.266 156 L C -0.562 176.473 176.870 0.275 0.000 1.002 156 L CA -0.446 54.507 54.840 0.190 0.000 0.818 156 L CB 1.939 44.131 42.059 0.222 0.000 1.325 156 L HN 0.483 nan 8.230 nan 0.000 0.418 157 E N 0.912 121.303 120.200 0.317 0.000 2.238 157 E HA 0.436 4.784 4.350 -0.003 0.000 0.267 157 E C -1.014 175.653 176.600 0.112 0.000 0.887 157 E CA -1.064 55.479 56.400 0.238 0.000 0.769 157 E CB 2.441 32.195 29.700 0.091 0.000 1.187 157 E HN 0.344 nan 8.360 nan 0.000 0.416 158 R N 3.000 123.357 120.500 -0.237 0.000 2.449 158 R HA 0.101 4.439 4.340 -0.003 0.000 0.296 158 R C 0.091 176.156 176.300 -0.392 0.000 1.047 158 R CA 0.035 55.638 56.100 -0.828 0.000 1.018 158 R CB 0.427 30.156 30.300 -0.951 0.000 0.962 158 R HN 0.476 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.279 120.500 -0.368 0.000 2.786 159 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 159 R CA 0.000 55.988 56.100 -0.187 0.000 0.921 159 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535