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 3hep_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKVGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N 1.341 122.487 121.223 -0.127 0.000 2.344 2 L HA 0.636 4.981 4.340 0.008 0.000 0.272 2 L C 1.337 178.116 176.870 -0.152 0.000 1.035 2 L CA -0.412 54.209 54.840 -0.365 0.000 0.807 2 L CB 1.650 43.047 42.059 -1.102 0.000 1.237 2 L HN 0.822 nan 8.230 nan 0.000 0.442 3 S N -0.307 115.317 115.700 -0.126 0.000 2.608 3 S HA 0.127 4.602 4.470 0.008 0.000 0.261 3 S C 0.620 175.270 174.600 0.083 0.000 1.314 3 S CA -0.515 57.686 58.200 0.003 0.000 0.992 3 S CB 0.544 63.739 63.200 -0.009 0.000 0.935 3 S HN 0.605 nan 8.310 nan 0.000 0.564 4 D N 1.619 122.111 120.400 0.154 0.000 2.116 4 D HA -0.058 4.586 4.640 0.008 0.000 0.193 4 D C 2.148 178.535 176.300 0.145 0.000 0.998 4 D CA 1.875 55.992 54.000 0.194 0.000 0.836 4 D CB -1.239 39.638 40.800 0.127 0.000 0.951 4 D HN 0.763 nan 8.370 nan 0.000 0.449 5 G N 0.773 109.617 108.800 0.075 0.000 2.446 5 G HA2 -0.297 3.668 3.960 0.008 0.000 0.217 5 G HA3 -0.297 3.668 3.960 0.008 0.000 0.217 5 G C 1.545 176.465 174.900 0.034 0.000 1.168 5 G CA 0.882 46.012 45.100 0.050 0.000 0.771 5 G HN 0.310 nan 8.290 nan 0.000 0.551 6 E N -0.309 119.873 120.200 -0.031 0.000 2.058 6 E HA -0.184 4.171 4.350 0.008 0.000 0.194 6 E C 2.229 178.785 176.600 -0.073 0.000 0.997 6 E CA 1.166 57.495 56.400 -0.119 0.000 0.801 6 E CB -0.260 29.282 29.700 -0.262 0.000 0.746 6 E HN 0.728 nan 8.360 nan 0.000 0.450 7 W N 1.103 122.424 121.300 0.035 0.000 2.342 7 W HA -0.201 4.464 4.660 0.008 0.000 0.297 7 W C 2.630 179.176 176.519 0.045 0.000 1.213 7 W CA 0.195 57.563 57.345 0.039 0.000 1.251 7 W CB -0.049 29.432 29.460 0.035 0.000 1.136 7 W HN 0.082 nan 8.180 nan 0.000 0.526 8 Q N 0.465 120.418 119.800 0.255 0.000 2.077 8 Q HA -0.258 4.087 4.340 0.008 0.000 0.206 8 Q C 2.014 178.106 176.000 0.153 0.000 0.989 8 Q CA 1.820 57.724 55.803 0.169 0.000 0.853 8 Q CB -1.008 27.798 28.738 0.114 0.000 0.907 8 Q HN 0.526 nan 8.270 nan 0.000 0.418 9 Q N -0.464 119.414 119.800 0.130 0.000 2.119 9 Q HA -0.077 4.268 4.340 0.008 0.000 0.201 9 Q C 2.237 178.347 176.000 0.183 0.000 0.972 9 Q CA 1.187 57.065 55.803 0.125 0.000 0.847 9 Q CB 0.021 28.803 28.738 0.072 0.000 0.903 9 Q HN 0.186 nan 8.270 nan 0.000 0.433 10 V N 1.274 121.308 119.914 0.201 0.000 2.343 10 V HA -0.244 3.881 4.120 0.008 0.000 0.247 10 V C 2.162 178.431 176.094 0.293 0.000 1.051 10 V CA 1.509 63.967 62.300 0.263 0.000 1.036 10 V CB -0.404 31.586 31.823 0.277 0.000 0.654 10 V HN 0.344 nan 8.190 nan 0.000 0.451 11 L N -0.070 121.309 121.223 0.260 0.000 2.156 11 L HA -0.104 4.241 4.340 0.008 0.000 0.208 11 L C 2.367 179.358 176.870 0.200 0.000 1.095 11 L CA 1.488 56.465 54.840 0.228 0.000 0.770 11 L CB -0.697 41.462 42.059 0.167 0.000 0.914 11 L HN 0.430 nan 8.230 nan 0.000 0.439 12 N N 0.328 119.126 118.700 0.164 0.000 2.025 12 N HA -0.216 4.528 4.740 0.008 0.000 0.194 12 N C 1.794 177.361 175.510 0.096 0.000 1.044 12 N CA 1.635 54.755 53.050 0.115 0.000 0.851 12 N CB -0.263 38.285 38.487 0.103 0.000 1.036 12 N HN 0.059 nan 8.380 nan 0.000 0.422 13 V N 0.062 120.067 119.914 0.153 0.000 2.515 13 V HA -0.121 4.003 4.120 0.008 0.000 0.250 13 V C 1.788 177.869 176.094 -0.020 0.000 1.058 13 V CA 1.297 63.645 62.300 0.080 0.000 1.064 13 V CB -0.655 31.301 31.823 0.222 0.000 0.675 13 V HN 0.521 nan 8.190 nan 0.000 0.461 14 W N 0.758 122.029 121.300 -0.048 0.000 2.374 14 W HA -0.092 4.572 4.660 0.007 0.000 0.288 14 W C 2.049 178.487 176.519 -0.134 0.000 1.218 14 W CA 1.273 58.563 57.345 -0.091 0.000 1.245 14 W CB -0.459 28.980 29.460 -0.034 0.000 1.126 14 W HN 0.440 nan 8.180 nan 0.000 0.545 15 G N 0.942 109.734 108.800 -0.013 0.000 2.450 15 G HA2 -0.288 3.676 3.960 0.008 0.000 0.220 15 G HA3 -0.288 3.676 3.960 0.008 0.000 0.220 15 G C 1.536 176.278 174.900 -0.263 0.000 1.130 15 G CA 0.807 45.843 45.100 -0.106 0.000 0.760 15 G HN 0.087 nan 8.290 nan 0.000 0.557 16 K N 0.487 120.658 120.400 -0.381 0.000 2.155 16 K HA 0.059 4.383 4.320 0.008 0.000 0.203 16 K C 2.526 178.704 176.600 -0.703 0.000 1.052 16 K CA 0.477 56.428 56.287 -0.561 0.000 0.948 16 K CB -0.902 31.037 32.500 -0.934 0.000 0.728 16 K HN 0.304 nan 8.250 nan 0.000 0.448 17 V N 2.636 121.997 119.914 -0.921 0.000 2.343 17 V HA -0.205 3.920 4.120 0.008 0.000 0.247 17 V C 2.229 177.809 176.094 -0.857 0.000 1.051 17 V CA 1.716 63.224 62.300 -1.321 0.000 1.036 17 V CB -0.418 30.364 31.823 -1.735 0.000 0.654 17 V HN 0.336 nan 8.190 nan 0.000 0.451 18 E N 0.684 120.528 120.200 -0.593 0.000 2.204 18 E HA -0.200 4.155 4.350 0.008 0.000 0.195 18 E C 2.281 178.770 176.600 -0.186 0.000 0.990 18 E CA 1.379 57.603 56.400 -0.293 0.000 0.821 18 E CB -0.388 29.225 29.700 -0.145 0.000 0.750 18 E HN 0.608 nan 8.360 nan 0.000 0.477 19 A N 1.375 124.081 122.820 -0.191 0.000 2.070 19 A HA -0.144 4.181 4.320 0.008 0.000 0.220 19 A C 0.945 178.503 177.584 -0.043 0.000 1.159 19 A CA 1.323 53.303 52.037 -0.096 0.000 0.656 19 A CB 0.108 19.059 19.000 -0.082 0.000 0.800 19 A HN 0.098 nan 8.150 nan 0.000 0.453 20 D N -1.911 118.466 120.400 -0.039 0.000 2.934 20 D HA 0.203 4.847 4.640 0.008 0.000 0.249 20 D C 0.265 176.613 176.300 0.081 0.000 1.293 20 D CA -0.485 53.549 54.000 0.057 0.000 0.812 20 D CB -0.300 40.584 40.800 0.139 0.000 1.439 20 D HN 0.033 nan 8.370 nan 0.000 0.555 21 I N 2.038 122.592 120.570 -0.027 0.000 2.202 21 I HA -0.032 4.143 4.170 0.008 0.000 0.242 21 I C 2.151 178.281 176.117 0.022 0.000 1.091 21 I CA 1.790 63.054 61.300 -0.061 0.000 1.368 21 I CB 0.100 38.066 38.000 -0.057 0.000 1.058 21 I HN 0.351 nan 8.210 nan 0.000 0.410 22 A N 0.375 123.209 122.820 0.023 0.000 1.892 22 A HA -0.203 4.121 4.320 0.008 0.000 0.218 22 A C 2.417 180.006 177.584 0.007 0.000 1.188 22 A CA 2.062 54.109 52.037 0.016 0.000 0.631 22 A CB -1.864 17.139 19.000 0.005 0.000 0.822 22 A HN 0.534 nan 8.150 nan 0.000 0.447 23 G N -1.450 107.359 108.800 0.014 0.000 2.418 23 G HA2 -0.226 3.739 3.960 0.008 0.000 0.217 23 G HA3 -0.226 3.739 3.960 0.008 0.000 0.217 23 G C 1.358 176.205 174.900 -0.089 0.000 1.158 23 G CA 1.342 46.413 45.100 -0.047 0.000 0.771 23 G HN 0.698 nan 8.290 nan 0.000 0.545 24 H N 0.304 119.317 119.070 -0.094 0.000 2.319 24 H HA -0.005 4.556 4.556 0.008 0.000 0.299 24 H C 2.864 178.134 175.328 -0.096 0.000 1.092 24 H CA 1.505 57.486 56.048 -0.112 0.000 1.302 24 H CB -0.561 29.105 29.762 -0.160 0.000 1.373 24 H HN 0.347 nan 8.280 nan 0.000 0.497 25 G N 0.193 109.025 108.800 0.052 0.000 2.469 25 G HA2 -0.330 3.634 3.960 0.008 0.000 0.219 25 G HA3 -0.330 3.634 3.960 0.008 0.000 0.219 25 G C 1.500 176.365 174.900 -0.058 0.000 1.150 25 G CA 1.082 46.184 45.100 0.004 0.000 0.763 25 G HN 0.428 nan 8.290 nan 0.000 0.561 26 Q N -0.236 119.520 119.800 -0.073 0.000 2.079 26 Q HA -0.066 4.279 4.340 0.008 0.000 0.200 26 Q C 2.554 178.478 176.000 -0.127 0.000 0.974 26 Q CA 1.296 57.031 55.803 -0.113 0.000 0.840 26 Q CB -0.108 28.569 28.738 -0.102 0.000 0.898 26 Q HN 0.599 nan 8.270 nan 0.000 0.430 27 E N -0.164 119.969 120.200 -0.113 0.000 2.107 27 E HA -0.127 4.228 4.350 0.008 0.000 0.191 27 E C 2.109 178.652 176.600 -0.096 0.000 0.982 27 E CA 0.853 57.188 56.400 -0.110 0.000 0.809 27 E CB 0.161 29.779 29.700 -0.136 0.000 0.756 27 E HN 0.112 nan 8.360 nan 0.000 0.459 28 V N 1.626 121.489 119.914 -0.085 0.000 2.255 28 V HA -0.282 3.842 4.120 0.008 0.000 0.247 28 V C 2.336 178.313 176.094 -0.195 0.000 1.051 28 V CA 1.602 63.856 62.300 -0.077 0.000 1.018 28 V CB -0.437 31.375 31.823 -0.019 0.000 0.641 28 V HN 0.274 nan 8.190 nan 0.000 0.445 29 L N -0.839 120.206 121.223 -0.296 0.000 2.056 29 L HA -0.161 4.184 4.340 0.008 0.000 0.207 29 L C 2.381 178.813 176.870 -0.730 0.000 1.078 29 L CA 1.600 56.053 54.840 -0.646 0.000 0.749 29 L CB -0.515 41.170 42.059 -0.622 0.000 0.901 29 L HN 0.268 nan 8.230 nan 0.000 0.433 30 I N -0.235 120.135 120.570 -0.334 0.000 2.208 30 I HA -0.330 3.844 4.170 0.008 0.000 0.245 30 I C 2.824 178.856 176.117 -0.141 0.000 1.097 30 I CA 1.186 62.392 61.300 -0.157 0.000 1.363 30 I CB -0.282 37.666 38.000 -0.087 0.000 1.051 30 I HN 0.241 nan 8.210 nan 0.000 0.413 31 R N 1.352 121.766 120.500 -0.143 0.000 2.073 31 R HA -0.205 4.140 4.340 0.008 0.000 0.234 31 R C 2.166 178.396 176.300 -0.117 0.000 1.134 31 R CA 1.657 57.690 56.100 -0.112 0.000 0.952 31 R CB -0.870 29.399 30.300 -0.052 0.000 0.850 31 R HN 0.263 nan 8.270 nan 0.000 0.433 32 L N -0.152 120.968 121.223 -0.171 0.000 1.989 32 L HA -0.112 4.232 4.340 0.008 0.000 0.211 32 L C 1.902 178.779 176.870 0.012 0.000 1.071 32 L CA 1.904 56.681 54.840 -0.105 0.000 0.749 32 L CB -0.817 41.087 42.059 -0.259 0.000 0.890 32 L HN 0.180 nan 8.230 nan 0.000 0.431 33 F N 0.040 119.994 119.950 0.007 0.000 2.186 33 F HA -0.130 4.401 4.527 0.007 0.000 0.299 33 F C 2.716 178.486 175.800 -0.049 0.000 1.090 33 F CA 1.419 59.414 58.000 -0.009 0.000 1.307 33 F CB -2.066 36.921 39.000 -0.022 0.000 1.019 33 F HN 0.344 nan 8.300 nan 0.000 0.489 34 T N -2.646 111.962 114.554 0.090 0.000 2.812 34 T HA 0.009 4.364 4.350 0.008 0.000 0.264 34 T C 2.388 177.016 174.700 -0.120 0.000 1.042 34 T CA 1.148 63.239 62.100 -0.015 0.000 1.140 34 T CB -1.141 67.702 68.868 -0.042 0.000 0.870 34 T HN 0.250 nan 8.240 nan 0.000 0.445 35 G N 0.512 109.191 108.800 -0.201 0.000 2.421 35 G HA2 -0.044 3.921 3.960 0.008 0.000 0.217 35 G HA3 -0.044 3.921 3.960 0.008 0.000 0.217 35 G C 0.677 175.082 174.900 -0.824 0.000 1.143 35 G CA 0.282 45.075 45.100 -0.512 0.000 0.784 35 G HN 0.695 nan 8.290 nan 0.000 0.541 36 H N -0.629 118.337 119.070 -0.173 0.000 2.562 36 H HA 0.189 4.750 4.556 0.009 0.000 0.230 36 H C -2.020 173.282 175.328 -0.043 0.000 1.415 36 H CA -1.238 54.679 56.048 -0.219 0.000 1.454 36 H CB 1.678 31.157 29.762 -0.472 0.000 1.716 36 H HN 0.102 nan 8.280 nan 0.000 0.538 37 P HA -0.234 nan 4.420 nan 0.000 0.217 37 P C 1.806 179.152 177.300 0.076 0.000 1.148 37 P CA 1.369 64.510 63.100 0.068 0.000 0.834 37 P CB 0.404 32.118 31.700 0.023 0.000 0.783 38 E N -0.182 120.069 120.200 0.085 0.000 2.204 38 E HA -0.176 4.179 4.350 0.008 0.000 0.195 38 E C 1.490 178.139 176.600 0.082 0.000 0.990 38 E CA 2.056 58.520 56.400 0.107 0.000 0.821 38 E CB -1.698 28.107 29.700 0.175 0.000 0.750 38 E HN 0.337 nan 8.360 nan 0.000 0.477 39 T N -0.417 114.142 114.554 0.009 0.000 2.915 39 T HA -0.095 4.260 4.350 0.008 0.000 0.269 39 T C 1.983 176.898 174.700 0.358 0.000 1.071 39 T CA 0.932 63.070 62.100 0.064 0.000 1.132 39 T CB -0.363 68.587 68.868 0.138 0.000 0.878 39 T HN 0.139 nan 8.240 nan 0.000 0.479 40 L N 1.715 123.031 121.223 0.155 0.000 2.131 40 L HA 0.047 4.392 4.340 0.008 0.000 0.210 40 L C 2.357 179.215 176.870 -0.020 0.000 1.092 40 L CA 1.671 56.348 54.840 -0.272 0.000 0.759 40 L CB -0.722 41.014 42.059 -0.538 0.000 0.903 40 L HN 0.306 nan 8.230 nan 0.000 0.435 41 E N -0.612 119.616 120.200 0.047 0.000 2.267 41 E HA -0.219 4.135 4.350 0.008 0.000 0.197 41 E C 1.694 178.321 176.600 0.045 0.000 0.998 41 E CA 0.801 57.232 56.400 0.051 0.000 0.830 41 E CB -0.129 29.618 29.700 0.078 0.000 0.751 41 E HN 0.407 nan 8.360 nan 0.000 0.491 42 K N 0.216 120.665 120.400 0.081 0.000 2.288 42 K HA -0.023 4.302 4.320 0.008 0.000 0.201 42 K C 0.121 176.495 176.600 -0.378 0.000 1.048 42 K CA 0.558 56.782 56.287 -0.105 0.000 0.956 42 K CB 0.024 32.461 32.500 -0.106 0.000 0.746 42 K HN 0.114 nan 8.250 nan 0.000 0.461 43 F N 1.998 121.830 119.950 -0.197 0.000 2.309 43 F HA 0.136 4.666 4.527 0.005 0.000 0.366 43 F C 0.992 176.508 175.800 -0.474 0.000 1.104 43 F CA -0.700 57.038 58.000 -0.437 0.000 1.179 43 F CB 0.822 39.361 39.000 -0.768 0.000 1.437 43 F HN -0.134 nan 8.300 nan 0.000 0.528 44 D N 1.646 121.928 120.400 -0.197 0.000 2.190 44 D HA -0.174 4.471 4.640 0.008 0.000 0.200 44 D C 1.902 178.132 176.300 -0.117 0.000 0.992 44 D CA 1.346 55.273 54.000 -0.121 0.000 0.854 44 D CB 0.147 40.902 40.800 -0.075 0.000 0.936 44 D HN 0.495 nan 8.370 nan 0.000 0.462 45 K N -0.385 119.886 120.400 -0.214 0.000 2.097 45 K HA -0.100 4.225 4.320 0.008 0.000 0.205 45 K C 1.123 177.794 176.600 0.120 0.000 1.050 45 K CA 0.981 57.232 56.287 -0.061 0.000 0.938 45 K CB 0.020 32.530 32.500 0.017 0.000 0.718 45 K HN 0.335 nan 8.250 nan 0.000 0.442 46 F N -1.168 118.884 119.950 0.170 0.000 2.901 46 F HA 0.286 4.816 4.527 0.005 0.000 0.329 46 F C 0.867 176.596 175.800 -0.117 0.000 1.185 46 F CA -0.911 57.110 58.000 0.035 0.000 1.114 46 F CB -0.173 38.794 39.000 -0.055 0.000 1.199 46 F HN -0.244 nan 8.300 nan 0.000 0.513 47 K N 1.476 121.865 120.400 -0.018 0.000 2.442 47 K HA -0.238 4.087 4.320 0.008 0.000 0.199 47 K C 1.322 177.937 176.600 0.025 0.000 1.044 47 K CA 1.981 58.251 56.287 -0.030 0.000 0.941 47 K CB -0.848 31.637 32.500 -0.026 0.000 0.759 47 K HN 0.643 nan 8.250 nan 0.000 0.472 48 H N 0.802 119.876 119.070 0.005 0.000 2.535 48 H HA 0.161 4.722 4.556 0.007 0.000 0.273 48 H C 0.665 176.004 175.328 0.018 0.000 0.983 48 H CA -0.261 55.794 56.048 0.012 0.000 1.238 48 H CB -0.511 29.262 29.762 0.018 0.000 1.412 48 H HN 0.088 nan 8.280 nan 0.000 0.562 49 L N 1.438 122.390 121.223 -0.451 0.000 2.461 49 L HA 0.067 4.411 4.340 0.008 0.000 0.272 49 L C 1.132 177.927 176.870 -0.126 0.000 1.197 49 L CA 0.311 54.982 54.840 -0.282 0.000 0.836 49 L CB 0.786 42.693 42.059 -0.253 0.000 1.105 49 L HN 0.161 nan 8.230 nan 0.000 0.477 50 K N -0.015 120.338 120.400 -0.077 0.000 2.462 50 K HA 0.113 4.438 4.320 0.008 0.000 0.201 50 K C 0.367 176.948 176.600 -0.031 0.000 1.268 50 K CA 0.207 56.470 56.287 -0.040 0.000 0.933 50 K CB 1.029 33.517 32.500 -0.019 0.000 1.162 50 K HN 0.810 nan 8.250 nan 0.000 0.527 51 T N -1.983 112.550 114.554 -0.035 0.000 2.932 51 T HA 0.273 4.627 4.350 0.008 0.000 0.289 51 T C 0.814 175.498 174.700 -0.027 0.000 1.039 51 T CA -0.786 61.299 62.100 -0.026 0.000 1.024 51 T CB 2.459 71.313 68.868 -0.023 0.000 1.090 51 T HN -0.052 nan 8.240 nan 0.000 0.496 52 E N 0.581 120.767 120.200 -0.023 0.000 2.110 52 E HA -0.149 4.206 4.350 0.008 0.000 0.193 52 E C 2.274 178.852 176.600 -0.036 0.000 0.988 52 E CA 1.285 57.669 56.400 -0.026 0.000 0.804 52 E CB -0.357 29.326 29.700 -0.027 0.000 0.745 52 E HN 0.813 nan 8.360 nan 0.000 0.458 53 A N 1.351 124.151 122.820 -0.033 0.000 1.883 53 A HA -0.249 4.075 4.320 0.008 0.000 0.217 53 A C 1.906 179.466 177.584 -0.040 0.000 1.186 53 A CA 1.769 53.785 52.037 -0.035 0.000 0.624 53 A CB -0.540 18.445 19.000 -0.026 0.000 0.822 53 A HN 0.260 nan 8.150 nan 0.000 0.444 54 E N -0.671 119.503 120.200 -0.042 0.000 2.085 54 E HA -0.218 4.137 4.350 0.008 0.000 0.194 54 E C 2.094 178.646 176.600 -0.079 0.000 0.994 54 E CA 1.636 58.003 56.400 -0.055 0.000 0.801 54 E CB -0.310 29.353 29.700 -0.061 0.000 0.743 54 E HN 0.670 nan 8.360 nan 0.000 0.453 55 M N 0.529 120.082 119.600 -0.080 0.000 2.159 55 M HA -0.172 4.312 4.480 0.008 0.000 0.263 55 M C 2.051 178.282 176.300 -0.114 0.000 1.063 55 M CA 1.461 56.698 55.300 -0.104 0.000 1.110 55 M CB -0.087 32.486 32.600 -0.045 0.000 1.374 55 M HN -0.056 nan 8.290 nan 0.000 0.411 56 K N 0.041 120.391 120.400 -0.083 0.000 2.217 56 K HA -0.004 4.320 4.320 0.008 0.000 0.202 56 K C 1.984 178.541 176.600 -0.073 0.000 1.051 56 K CA 1.170 57.410 56.287 -0.079 0.000 0.952 56 K CB -0.135 32.327 32.500 -0.063 0.000 0.736 56 K HN 0.285 nan 8.250 nan 0.000 0.453 57 A N 1.119 123.901 122.820 -0.064 0.000 2.016 57 A HA -0.033 4.292 4.320 0.008 0.000 0.217 57 A C 1.253 178.805 177.584 -0.055 0.000 1.162 57 A CA 0.354 52.362 52.037 -0.049 0.000 0.662 57 A CB -0.055 18.926 19.000 -0.033 0.000 0.812 57 A HN 0.191 nan 8.150 nan 0.000 0.450 58 S N 0.266 115.913 115.700 -0.089 0.000 2.498 58 S HA 0.094 4.569 4.470 0.008 0.000 0.281 58 S C 0.904 175.446 174.600 -0.097 0.000 1.265 58 S CA -0.347 57.793 58.200 -0.100 0.000 1.071 58 S CB 0.315 63.396 63.200 -0.198 0.000 0.894 58 S HN 0.414 nan 8.310 nan 0.000 0.491 59 E N 3.698 123.875 120.200 -0.037 0.000 2.112 59 E HA -0.080 4.275 4.350 0.008 0.000 0.190 59 E C 1.228 177.824 176.600 -0.008 0.000 0.979 59 E CA 0.886 57.275 56.400 -0.018 0.000 0.814 59 E CB -0.169 29.538 29.700 0.012 0.000 0.762 59 E HN 0.743 nan 8.360 nan 0.000 0.460 60 D N 1.150 121.568 120.400 0.029 0.000 2.116 60 D HA -0.178 4.467 4.640 0.008 0.000 0.193 60 D C 2.141 178.428 176.300 -0.022 0.000 0.998 60 D CA 0.660 54.731 54.000 0.119 0.000 0.836 60 D CB -0.373 40.626 40.800 0.331 0.000 0.951 60 D HN 0.140 nan 8.370 nan 0.000 0.449 61 L N 0.640 121.597 121.223 -0.444 0.000 2.046 61 L HA -0.176 4.169 4.340 0.008 0.000 0.208 61 L C 2.313 179.010 176.870 -0.288 0.000 1.077 61 L CA 1.430 55.791 54.840 -0.799 0.000 0.747 61 L CB -0.080 41.384 42.059 -0.992 0.000 0.896 61 L HN -0.066 nan 8.230 nan 0.000 0.432 62 K N -0.000 120.294 120.400 -0.176 0.000 2.026 62 K HA -0.226 4.099 4.320 0.008 0.000 0.208 62 K C 2.113 178.701 176.600 -0.021 0.000 1.048 62 K CA 1.624 57.860 56.287 -0.085 0.000 0.929 62 K CB 0.012 32.474 32.500 -0.064 0.000 0.713 62 K HN 0.339 nan 8.250 nan 0.000 0.439 63 K N 0.255 120.663 120.400 0.013 0.000 2.026 63 K HA -0.109 4.215 4.320 0.008 0.000 0.208 63 K C 2.109 178.770 176.600 0.101 0.000 1.048 63 K CA 1.460 57.784 56.287 0.062 0.000 0.929 63 K CB -0.199 32.350 32.500 0.082 0.000 0.713 63 K HN -0.013 nan 8.250 nan 0.000 0.439 64 V N 1.169 121.171 119.914 0.146 0.000 2.287 64 V HA -0.234 3.890 4.120 0.008 0.000 0.248 64 V C 2.438 178.624 176.094 0.153 0.000 1.053 64 V CA 2.278 64.709 62.300 0.218 0.000 1.027 64 V CB -1.082 30.985 31.823 0.407 0.000 0.646 64 V HN 0.541 nan 8.190 nan 0.000 0.447 65 G N -0.601 108.238 108.800 0.064 0.000 2.418 65 G HA2 -0.247 3.718 3.960 0.008 0.000 0.217 65 G HA3 -0.247 3.718 3.960 0.008 0.000 0.217 65 G C 1.677 176.614 174.900 0.063 0.000 1.158 65 G CA 1.548 46.669 45.100 0.034 0.000 0.771 65 G HN 0.490 nan 8.290 nan 0.000 0.545 66 T N 0.861 115.450 114.554 0.058 0.000 2.746 66 T HA -0.109 4.246 4.350 0.008 0.000 0.267 66 T C 2.516 177.270 174.700 0.090 0.000 1.039 66 T CA 1.175 63.314 62.100 0.064 0.000 1.142 66 T CB -0.300 68.599 68.868 0.052 0.000 0.866 66 T HN 0.059 nan 8.240 nan 0.000 0.444 67 V N 1.318 121.296 119.914 0.106 0.000 2.287 67 V HA -0.171 3.954 4.120 0.008 0.000 0.248 67 V C 2.693 178.865 176.094 0.130 0.000 1.053 67 V CA 1.383 63.755 62.300 0.120 0.000 1.027 67 V CB -0.737 31.170 31.823 0.140 0.000 0.646 67 V HN 0.318 nan 8.190 nan 0.000 0.447 68 V N -0.212 119.790 119.914 0.147 0.000 2.255 68 V HA -0.290 3.835 4.120 0.008 0.000 0.247 68 V C 2.287 178.451 176.094 0.116 0.000 1.051 68 V CA 2.200 64.583 62.300 0.139 0.000 1.018 68 V CB -0.575 31.342 31.823 0.157 0.000 0.641 68 V HN 0.445 nan 8.190 nan 0.000 0.445 69 L N -0.526 120.789 121.223 0.153 0.000 2.141 69 L HA -0.134 4.210 4.340 0.008 0.000 0.209 69 L C 2.600 179.651 176.870 0.301 0.000 1.094 69 L CA 1.724 56.721 54.840 0.263 0.000 0.763 69 L CB -0.968 41.214 42.059 0.205 0.000 0.908 69 L HN 0.395 nan 8.230 nan 0.000 0.437 70 T N 0.124 114.786 114.554 0.180 0.000 2.701 70 T HA -0.149 4.205 4.350 0.008 0.000 0.263 70 T C 2.081 176.833 174.700 0.088 0.000 1.040 70 T CA 1.331 63.522 62.100 0.152 0.000 1.147 70 T CB -0.260 68.671 68.868 0.104 0.000 0.865 70 T HN 0.425 nan 8.240 nan 0.000 0.426 71 A N 1.380 124.237 122.820 0.062 0.000 1.917 71 A HA -0.088 4.237 4.320 0.008 0.000 0.219 71 A C 2.263 179.801 177.584 -0.077 0.000 1.182 71 A CA 1.540 53.587 52.037 0.016 0.000 0.633 71 A CB -0.908 18.117 19.000 0.041 0.000 0.819 71 A HN 0.396 nan 8.150 nan 0.000 0.448 72 L N -0.031 121.120 121.223 -0.120 0.000 2.056 72 L HA 0.006 4.350 4.340 0.008 0.000 0.207 72 L C 2.392 178.948 176.870 -0.523 0.000 1.078 72 L CA 2.267 56.893 54.840 -0.356 0.000 0.749 72 L CB -1.053 40.776 42.059 -0.382 0.000 0.901 72 L HN 0.300 nan 8.230 nan 0.000 0.433 73 G N -1.245 107.298 108.800 -0.429 0.000 2.422 73 G HA2 -0.163 3.801 3.960 0.008 0.000 0.218 73 G HA3 -0.163 3.801 3.960 0.008 0.000 0.218 73 G C 1.524 176.214 174.900 -0.351 0.000 1.140 73 G CA 0.533 45.185 45.100 -0.746 0.000 0.775 73 G HN 0.587 nan 8.290 nan 0.000 0.545 74 G N 1.333 110.039 108.800 -0.158 0.000 2.491 74 G HA2 -0.242 3.723 3.960 0.008 0.000 0.218 74 G HA3 -0.242 3.723 3.960 0.008 0.000 0.218 74 G C 1.761 176.591 174.900 -0.117 0.000 1.180 74 G CA 0.974 46.016 45.100 -0.096 0.000 0.774 74 G HN 0.425 nan 8.290 nan 0.000 0.562 75 I N 0.471 120.960 120.570 -0.136 0.000 2.163 75 I HA -0.185 3.990 4.170 0.008 0.000 0.243 75 I C 2.768 178.821 176.117 -0.107 0.000 1.085 75 I CA 0.889 62.133 61.300 -0.093 0.000 1.347 75 I CB -0.205 37.706 38.000 -0.150 0.000 1.044 75 I HN 0.133 nan 8.210 nan 0.000 0.408 76 L N 0.095 121.175 121.223 -0.238 0.000 2.083 76 L HA -0.222 4.123 4.340 0.008 0.000 0.209 76 L C 2.425 179.151 176.870 -0.240 0.000 1.083 76 L CA 1.429 56.157 54.840 -0.188 0.000 0.752 76 L CB -0.576 41.265 42.059 -0.363 0.000 0.899 76 L HN 0.170 nan 8.230 nan 0.000 0.433 77 K N -0.162 120.100 120.400 -0.230 0.000 2.280 77 K HA -0.123 4.202 4.320 0.008 0.000 0.202 77 K C 1.828 178.291 176.600 -0.228 0.000 1.047 77 K CA 0.760 56.937 56.287 -0.184 0.000 0.942 77 K CB 0.059 32.490 32.500 -0.116 0.000 0.739 77 K HN 0.086 nan 8.250 nan 0.000 0.457 78 K N 1.022 121.292 120.400 -0.216 0.000 2.504 78 K HA -0.017 4.307 4.320 0.008 0.000 0.195 78 K C -0.115 176.250 176.600 -0.391 0.000 1.036 78 K CA 0.435 56.600 56.287 -0.203 0.000 0.984 78 K CB 0.062 32.522 32.500 -0.066 0.000 0.788 78 K HN 0.137 nan 8.250 nan 0.000 0.488 79 K N 0.015 119.918 120.400 -0.827 0.000 3.156 79 K HA -0.267 4.058 4.320 0.008 0.000 0.266 79 K C 0.738 176.723 176.600 -1.025 0.000 0.966 79 K CA 0.282 55.428 56.287 -1.901 0.000 0.719 79 K CB -1.980 29.553 32.500 -1.613 0.000 1.333 79 K HN 0.503 nan 8.250 nan 0.000 0.468 80 G N -0.210 108.282 108.800 -0.513 0.000 2.299 80 G HA2 -0.322 3.642 3.960 0.008 0.000 0.237 80 G HA3 -0.322 3.642 3.960 0.008 0.000 0.237 80 G C -0.034 174.399 174.900 -0.779 0.000 1.027 80 G CA 0.401 45.269 45.100 -0.386 0.000 0.619 80 G HN 0.584 nan 8.290 nan 0.000 0.513 81 H N 1.534 120.361 119.070 -0.405 0.000 2.768 81 H HA 0.423 4.984 4.556 0.008 0.000 0.228 81 H C 1.338 176.539 175.328 -0.213 0.000 1.812 81 H CA 0.542 56.414 56.048 -0.293 0.000 1.273 81 H CB -0.656 28.994 29.762 -0.187 0.000 1.631 81 H HN 0.780 nan 8.280 nan 0.000 0.526 82 H N -0.754 118.314 119.070 -0.004 0.000 2.486 82 H HA 0.123 4.685 4.556 0.009 0.000 0.284 82 H C 1.178 176.511 175.328 0.009 0.000 1.103 82 H CA -0.025 56.022 56.048 -0.003 0.000 1.089 82 H CB 0.589 30.352 29.762 0.002 0.000 1.603 82 H HN 0.391 nan 8.280 nan 0.000 0.557 83 E N 2.691 122.974 120.200 0.137 0.000 2.038 83 E HA -0.193 4.162 4.350 0.008 0.000 0.195 83 E C 2.398 179.054 176.600 0.093 0.000 1.000 83 E CA 2.093 58.564 56.400 0.118 0.000 0.803 83 E CB -0.328 29.402 29.700 0.050 0.000 0.750 83 E HN 0.448 nan 8.360 nan 0.000 0.448 84 A N 0.216 123.078 122.820 0.070 0.000 1.917 84 A HA -0.267 4.058 4.320 0.008 0.000 0.219 84 A C 2.098 179.717 177.584 0.058 0.000 1.182 84 A CA 2.186 54.255 52.037 0.053 0.000 0.633 84 A CB -0.750 18.273 19.000 0.038 0.000 0.819 84 A HN 0.369 nan 8.150 nan 0.000 0.448 85 E N -1.038 119.206 120.200 0.073 0.000 2.122 85 E HA 0.025 4.379 4.350 0.008 0.000 0.190 85 E C 1.786 178.422 176.600 0.060 0.000 0.977 85 E CA 0.478 56.915 56.400 0.062 0.000 0.820 85 E CB -0.221 29.514 29.700 0.059 0.000 0.770 85 E HN 0.438 nan 8.360 nan 0.000 0.462 86 L N 0.814 122.075 121.223 0.064 0.000 2.217 86 L HA -0.046 4.299 4.340 0.008 0.000 0.211 86 L C 1.768 178.653 176.870 0.025 0.000 1.107 86 L CA 1.471 56.324 54.840 0.021 0.000 0.783 86 L CB -0.111 41.937 42.059 -0.018 0.000 0.919 86 L HN -0.043 nan 8.230 nan 0.000 0.442 87 K N -0.167 120.259 120.400 0.044 0.000 2.001 87 K HA -0.167 4.158 4.320 0.008 0.000 0.214 87 K C -0.476 176.158 176.600 0.058 0.000 1.050 87 K CA 2.089 58.403 56.287 0.045 0.000 0.934 87 K CB -1.195 31.332 32.500 0.044 0.000 0.718 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 P HA -0.174 nan 4.420 nan 0.000 0.218 88 P C 1.360 178.731 177.300 0.119 0.000 1.149 88 P CA 1.043 64.192 63.100 0.081 0.000 0.817 88 P CB 0.100 31.845 31.700 0.075 0.000 0.785 89 L N 0.313 121.602 121.223 0.109 0.000 2.023 89 L HA 0.023 4.368 4.340 0.008 0.000 0.205 89 L C 2.610 179.575 176.870 0.158 0.000 1.073 89 L CA 1.952 56.864 54.840 0.120 0.000 0.745 89 L CB -1.673 40.412 42.059 0.043 0.000 0.900 89 L HN -0.097 nan 8.230 nan 0.000 0.435 90 A N -0.652 122.223 122.820 0.091 0.000 1.884 90 A HA -0.387 3.937 4.320 0.008 0.000 0.219 90 A C 2.290 180.031 177.584 0.262 0.000 1.197 90 A CA 2.447 54.584 52.037 0.167 0.000 0.637 90 A CB -0.984 18.052 19.000 0.061 0.000 0.827 90 A HN 0.672 nan 8.150 nan 0.000 0.450 91 Q N 0.494 120.388 119.800 0.157 0.000 2.030 91 Q HA -0.194 4.151 4.340 0.008 0.000 0.204 91 Q C 2.159 178.195 176.000 0.060 0.000 0.986 91 Q CA 3.190 59.049 55.803 0.095 0.000 0.843 91 Q CB -0.402 28.372 28.738 0.060 0.000 0.904 91 Q HN 0.748 nan 8.270 nan 0.000 0.420 92 S N -0.840 114.931 115.700 0.119 0.000 2.383 92 S HA -0.169 4.305 4.470 0.008 0.000 0.227 92 S C 1.506 176.088 174.600 -0.031 0.000 1.026 92 S CA 1.178 59.394 58.200 0.027 0.000 0.981 92 S CB -0.648 62.626 63.200 0.124 0.000 0.818 92 S HN 0.600 nan 8.310 nan 0.000 0.472 93 H N 1.406 120.528 119.070 0.087 0.000 2.547 93 H HA 0.503 5.063 4.556 0.007 0.000 0.272 93 H C 1.968 177.153 175.328 -0.238 0.000 0.989 93 H CA 0.587 56.692 56.048 0.095 0.000 1.214 93 H CB -0.254 29.677 29.762 0.282 0.000 1.389 93 H HN 0.608 nan 8.280 nan 0.000 0.577 94 A N -0.410 122.264 122.820 -0.244 0.000 2.252 94 A HA 0.077 4.401 4.320 0.008 0.000 0.213 94 A C 1.968 179.176 177.584 -0.626 0.000 1.188 94 A CA 1.022 52.623 52.037 -0.726 0.000 0.863 94 A CB 0.041 18.866 19.000 -0.292 0.000 0.893 94 A HN 0.494 nan 8.150 nan 0.000 0.495 95 T N -3.284 111.031 114.554 -0.398 0.000 3.272 95 T HA 0.166 4.521 4.350 0.008 0.000 0.247 95 T C 1.819 176.310 174.700 -0.349 0.000 0.990 95 T CA 0.784 62.689 62.100 -0.324 0.000 1.213 95 T CB -0.224 68.526 68.868 -0.197 0.000 1.124 95 T HN 0.133 nan 8.240 nan 0.000 0.401 96 K N 1.262 121.421 120.400 -0.402 0.000 1.973 96 K HA -0.040 4.285 4.320 0.008 0.000 0.210 96 K C -0.113 176.144 176.600 -0.573 0.000 1.045 96 K CA 1.225 57.197 56.287 -0.525 0.000 0.937 96 K CB -0.161 31.898 32.500 -0.735 0.000 0.721 96 K HN 0.654 nan 8.250 nan 0.000 0.438 97 H N 0.244 119.123 119.070 -0.319 0.000 2.595 97 H HA 0.277 4.838 4.556 0.008 0.000 0.313 97 H C -1.199 173.882 175.328 -0.411 0.000 1.023 97 H CA -0.773 55.060 56.048 -0.359 0.000 1.218 97 H CB 1.382 30.877 29.762 -0.446 0.000 1.403 97 H HN -0.068 nan 8.280 nan 0.000 0.477 98 K N 3.930 124.123 120.400 -0.346 0.000 2.220 98 K HA 0.152 4.477 4.320 0.008 0.000 0.283 98 K C -0.537 175.908 176.600 -0.257 0.000 1.098 98 K CA -0.322 55.592 56.287 -0.621 0.000 0.928 98 K CB 0.334 32.471 32.500 -0.607 0.000 1.214 98 K HN 0.483 nan 8.250 nan 0.000 0.442 99 I N 5.806 126.317 120.570 -0.099 0.000 2.307 99 I HA 0.229 4.404 4.170 0.008 0.000 0.289 99 I C -2.195 174.088 176.117 0.277 0.000 1.021 99 I CA -3.570 57.832 61.300 0.169 0.000 1.224 99 I CB 0.478 38.693 38.000 0.357 0.000 1.376 99 I HN 0.234 nan 8.210 nan 0.000 0.470 100 P HA 0.134 nan 4.420 nan 0.000 0.267 100 P C 1.427 178.747 177.300 0.034 0.000 1.200 100 P CA -0.302 62.750 63.100 -0.080 0.000 0.772 100 P CB 1.032 32.450 31.700 -0.469 0.000 0.855 101 I N 1.775 122.391 120.570 0.076 0.000 2.185 101 I HA -0.282 3.893 4.170 0.008 0.000 0.246 101 I C 2.140 178.206 176.117 -0.086 0.000 1.088 101 I CA 1.914 63.215 61.300 0.001 0.000 1.347 101 I CB -1.179 36.787 38.000 -0.057 0.000 1.041 101 I HN 0.575 nan 8.210 nan 0.000 0.415 102 K N 0.279 120.574 120.400 -0.174 0.000 2.044 102 K HA -0.241 4.083 4.320 0.008 0.000 0.210 102 K C 2.301 178.564 176.600 -0.560 0.000 1.049 102 K CA 1.712 57.791 56.287 -0.346 0.000 0.927 102 K CB -0.185 32.118 32.500 -0.329 0.000 0.713 102 K HN 0.158 nan 8.250 nan 0.000 0.443 103 Y N 0.998 121.006 120.300 -0.488 0.000 2.274 103 Y HA -0.155 4.400 4.550 0.008 0.000 0.290 103 Y C 2.027 177.897 175.900 -0.049 0.000 1.145 103 Y CA 0.672 58.607 58.100 -0.274 0.000 1.203 103 Y CB -0.640 37.863 38.460 0.072 0.000 0.984 103 Y HN 0.061 nan 8.280 nan 0.000 0.533 104 L N -0.356 120.965 121.223 0.163 0.000 2.083 104 L HA -0.208 4.137 4.340 0.008 0.000 0.209 104 L C 2.474 179.422 176.870 0.130 0.000 1.083 104 L CA 1.574 56.524 54.840 0.183 0.000 0.752 104 L CB -0.550 41.594 42.059 0.143 0.000 0.899 104 L HN 0.217 nan 8.230 nan 0.000 0.433 105 E N 0.371 120.578 120.200 0.011 0.000 2.038 105 E HA -0.236 4.119 4.350 0.008 0.000 0.195 105 E C 2.262 178.955 176.600 0.155 0.000 1.000 105 E CA 1.543 57.964 56.400 0.035 0.000 0.803 105 E CB -0.030 29.639 29.700 -0.052 0.000 0.750 105 E HN 0.294 nan 8.360 nan 0.000 0.448 106 F N 0.953 120.899 119.950 -0.007 0.000 2.091 106 F HA -0.222 4.311 4.527 0.011 0.000 0.299 106 F C 2.456 178.260 175.800 0.007 0.000 1.103 106 F CA 0.866 58.792 58.000 -0.123 0.000 1.228 106 F CB -1.002 37.741 39.000 -0.429 0.000 0.984 106 F HN 0.140 nan 8.300 nan 0.000 0.477 107 I N -0.835 119.892 120.570 0.260 0.000 2.394 107 I HA -0.259 3.916 4.170 0.008 0.000 0.251 107 I C 2.265 178.480 176.117 0.163 0.000 1.136 107 I CA 0.918 62.331 61.300 0.188 0.000 1.425 107 I CB -0.220 37.895 38.000 0.193 0.000 1.079 107 I HN 0.016 nan 8.210 nan 0.000 0.425 108 S N 0.780 116.584 115.700 0.173 0.000 2.356 108 S HA -0.212 4.262 4.470 0.008 0.000 0.223 108 S C 1.535 176.238 174.600 0.171 0.000 1.032 108 S CA 1.689 59.984 58.200 0.158 0.000 1.005 108 S CB -0.400 62.895 63.200 0.159 0.000 0.867 108 S HN 0.511 nan 8.310 nan 0.000 0.449 109 D N 1.783 122.294 120.400 0.186 0.000 2.123 109 D HA -0.033 4.612 4.640 0.008 0.000 0.196 109 D C 2.171 178.585 176.300 0.189 0.000 0.992 109 D CA 1.269 55.383 54.000 0.190 0.000 0.833 109 D CB -0.599 40.325 40.800 0.207 0.000 0.954 109 D HN 0.374 nan 8.370 nan 0.000 0.455 110 A N 0.792 123.711 122.820 0.164 0.000 1.883 110 A HA -0.191 4.133 4.320 0.008 0.000 0.217 110 A C 2.407 180.079 177.584 0.148 0.000 1.186 110 A CA 1.211 53.328 52.037 0.134 0.000 0.624 110 A CB -0.839 18.201 19.000 0.067 0.000 0.822 110 A HN 0.211 nan 8.150 nan 0.000 0.444 111 I N -0.465 120.185 120.570 0.132 0.000 2.127 111 I HA -0.290 3.885 4.170 0.008 0.000 0.241 111 I C 2.366 178.542 176.117 0.099 0.000 1.075 111 I CA 1.617 62.987 61.300 0.117 0.000 1.334 111 I CB -0.414 37.676 38.000 0.151 0.000 1.040 111 I HN 0.314 nan 8.210 nan 0.000 0.405 112 I N 0.116 120.787 120.570 0.169 0.000 2.145 112 I HA -0.412 3.763 4.170 0.008 0.000 0.244 112 I C 2.692 178.948 176.117 0.231 0.000 1.075 112 I CA 2.020 63.469 61.300 0.250 0.000 1.332 112 I CB -0.639 37.551 38.000 0.317 0.000 1.033 112 I HN 0.330 nan 8.210 nan 0.000 0.410 113 H N 0.338 119.485 119.070 0.129 0.000 2.319 113 H HA -0.149 4.414 4.556 0.011 0.000 0.299 113 H C 2.118 177.489 175.328 0.071 0.000 1.092 113 H CA 2.113 58.229 56.048 0.113 0.000 1.302 113 H CB -0.091 29.712 29.762 0.069 0.000 1.373 113 H HN 0.075 nan 8.280 nan 0.000 0.497 114 V N 0.536 120.439 119.914 -0.017 0.000 2.358 114 V HA -0.207 3.918 4.120 0.008 0.000 0.246 114 V C 2.666 178.638 176.094 -0.204 0.000 1.047 114 V CA 1.608 63.835 62.300 -0.123 0.000 1.035 114 V CB -0.548 31.253 31.823 -0.037 0.000 0.658 114 V HN 0.423 nan 8.190 nan 0.000 0.452 115 L N -0.465 120.623 121.223 -0.226 0.000 2.042 115 L HA -0.241 4.103 4.340 0.008 0.000 0.210 115 L C 2.640 179.298 176.870 -0.353 0.000 1.076 115 L CA 2.135 56.713 54.840 -0.437 0.000 0.749 115 L CB -0.884 40.519 42.059 -1.093 0.000 0.893 115 L HN 0.494 nan 8.230 nan 0.000 0.432 116 H N -0.901 118.051 119.070 -0.197 0.000 2.353 116 H HA -0.171 4.390 4.556 0.008 0.000 0.300 116 H C 2.435 177.726 175.328 -0.061 0.000 1.090 116 H CA 1.824 57.954 56.048 0.136 0.000 1.327 116 H CB 0.385 30.287 29.762 0.234 0.000 1.383 116 H HN 0.275 nan 8.280 nan 0.000 0.508 117 S N -0.219 115.321 115.700 -0.266 0.000 2.395 117 S HA -0.026 4.449 4.470 0.008 0.000 0.225 117 S C 1.947 176.346 174.600 -0.336 0.000 1.027 117 S CA 0.790 58.795 58.200 -0.326 0.000 0.965 117 S CB 0.129 63.107 63.200 -0.370 0.000 0.812 117 S HN 0.428 nan 8.310 nan 0.000 0.482 118 K N -0.573 119.575 120.400 -0.421 0.000 2.284 118 K HA 0.144 4.469 4.320 0.008 0.000 0.198 118 K C 0.102 176.276 176.600 -0.710 0.000 1.048 118 K CA 0.501 56.408 56.287 -0.634 0.000 0.987 118 K CB 0.177 32.131 32.500 -0.910 0.000 0.800 118 K HN 0.441 nan 8.250 nan 0.000 0.486 119 H N -0.087 118.913 119.070 -0.115 0.000 2.716 119 H HA 0.154 4.714 4.556 0.008 0.000 0.230 119 H C -2.193 173.135 175.328 0.000 0.000 1.401 119 H CA -1.580 54.435 56.048 -0.055 0.000 1.168 119 H CB 0.767 30.501 29.762 -0.047 0.000 1.935 119 H HN 0.055 nan 8.280 nan 0.000 0.538 120 P HA -0.100 nan 4.420 nan 0.000 0.218 120 P C 1.777 179.124 177.300 0.078 0.000 1.149 120 P CA 1.130 64.232 63.100 0.004 0.000 0.817 120 P CB 0.004 31.619 31.700 -0.140 0.000 0.785 121 G N -0.127 108.712 108.800 0.066 0.000 2.509 121 G HA2 -0.155 3.810 3.960 0.008 0.000 0.218 121 G HA3 -0.155 3.810 3.960 0.008 0.000 0.218 121 G C 1.088 176.046 174.900 0.096 0.000 1.124 121 G CA 0.473 45.614 45.100 0.067 0.000 0.776 121 G HN 0.237 nan 8.290 nan 0.000 0.547 122 D N -0.975 119.514 120.400 0.148 0.000 2.402 122 D HA 0.148 4.793 4.640 0.008 0.000 0.216 122 D C -0.623 175.857 176.300 0.301 0.000 1.128 122 D CA -0.215 53.886 54.000 0.168 0.000 0.833 122 D CB 0.518 41.388 40.800 0.115 0.000 0.971 122 D HN 0.235 nan 8.370 nan 0.000 0.503 123 F N 0.938 120.929 119.950 0.068 0.000 2.577 123 F HA 0.328 4.860 4.527 0.007 0.000 0.359 123 F C 0.536 176.398 175.800 0.103 0.000 1.535 123 F CA -0.734 57.322 58.000 0.093 0.000 1.093 123 F CB 0.471 39.543 39.000 0.120 0.000 1.613 123 F HN -0.212 nan 8.300 nan 0.000 0.558 124 G N 0.520 109.311 108.800 -0.015 0.000 2.508 124 G HA2 0.416 4.380 3.960 0.008 0.000 0.278 124 G HA3 0.416 4.380 3.960 0.008 0.000 0.278 124 G C 1.105 175.904 174.900 -0.167 0.000 1.389 124 G CA -0.010 45.063 45.100 -0.045 0.000 1.050 124 G HN 0.468 nan 8.290 nan 0.000 0.522 125 A N -0.675 122.084 122.820 -0.102 0.000 1.883 125 A HA -0.111 4.214 4.320 0.008 0.000 0.217 125 A C 2.013 179.507 177.584 -0.151 0.000 1.186 125 A CA 2.319 54.284 52.037 -0.121 0.000 0.624 125 A CB -0.657 18.305 19.000 -0.063 0.000 0.822 125 A HN 0.579 nan 8.150 nan 0.000 0.444 126 D N -0.194 120.136 120.400 -0.116 0.000 2.084 126 D HA -0.091 4.554 4.640 0.008 0.000 0.194 126 D C 2.343 178.561 176.300 -0.136 0.000 0.990 126 D CA 1.606 55.544 54.000 -0.103 0.000 0.826 126 D CB -0.384 40.379 40.800 -0.062 0.000 0.971 126 D HN 0.413 nan 8.370 nan 0.000 0.453 127 A N 0.993 123.717 122.820 -0.160 0.000 1.908 127 A HA -0.261 4.064 4.320 0.008 0.000 0.218 127 A C 2.159 179.527 177.584 -0.360 0.000 1.181 127 A CA 2.046 53.984 52.037 -0.164 0.000 0.627 127 A CB -0.791 18.162 19.000 -0.079 0.000 0.818 127 A HN 0.276 nan 8.150 nan 0.000 0.445 128 Q N -0.698 118.675 119.800 -0.712 0.000 2.084 128 Q HA -0.088 4.256 4.340 0.008 0.000 0.202 128 Q C 2.048 177.903 176.000 -0.242 0.000 0.978 128 Q CA 1.741 57.091 55.803 -0.755 0.000 0.844 128 Q CB -0.579 27.720 28.738 -0.732 0.000 0.898 128 Q HN 0.560 nan 8.270 nan 0.000 0.426 129 G N 0.330 109.018 108.800 -0.187 0.000 2.446 129 G HA2 -0.284 3.681 3.960 0.008 0.000 0.217 129 G HA3 -0.284 3.681 3.960 0.008 0.000 0.217 129 G C 1.472 176.316 174.900 -0.094 0.000 1.168 129 G CA 0.944 45.980 45.100 -0.108 0.000 0.771 129 G HN 0.516 nan 8.290 nan 0.000 0.551 130 A N 0.304 123.059 122.820 -0.108 0.000 1.892 130 A HA -0.101 4.224 4.320 0.008 0.000 0.218 130 A C 2.352 179.887 177.584 -0.081 0.000 1.188 130 A CA 2.557 54.523 52.037 -0.118 0.000 0.631 130 A CB -0.427 18.514 19.000 -0.097 0.000 0.822 130 A HN 0.405 nan 8.150 nan 0.000 0.447 131 M N -0.068 119.553 119.600 0.036 0.000 2.132 131 M HA -0.077 4.408 4.480 0.008 0.000 0.263 131 M C 2.023 178.383 176.300 0.101 0.000 1.065 131 M CA 2.450 57.840 55.300 0.151 0.000 1.122 131 M CB -1.238 31.614 32.600 0.420 0.000 1.365 131 M HN 0.393 nan 8.290 nan 0.000 0.411 132 T N 0.649 115.250 114.554 0.078 0.000 2.665 132 T HA -0.218 4.137 4.350 0.008 0.000 0.268 132 T C 1.854 176.564 174.700 0.017 0.000 1.035 132 T CA 2.029 64.163 62.100 0.057 0.000 1.151 132 T CB -0.267 68.618 68.868 0.028 0.000 0.862 132 T HN 0.440 nan 8.240 nan 0.000 0.438 133 K N 0.738 121.114 120.400 -0.040 0.000 2.097 133 K HA 0.065 4.389 4.320 0.008 0.000 0.206 133 K C 2.635 179.188 176.600 -0.078 0.000 1.049 133 K CA 1.065 57.308 56.287 -0.073 0.000 0.933 133 K CB -0.237 32.178 32.500 -0.142 0.000 0.717 133 K HN 0.300 nan 8.250 nan 0.000 0.442 134 A N 1.207 123.960 122.820 -0.111 0.000 1.898 134 A HA -0.097 4.227 4.320 0.008 0.000 0.216 134 A C 2.047 179.688 177.584 0.097 0.000 1.181 134 A CA 1.129 53.124 52.037 -0.070 0.000 0.620 134 A CB -0.539 18.409 19.000 -0.087 0.000 0.819 134 A HN 0.149 nan 8.150 nan 0.000 0.442 135 L N -0.740 120.535 121.223 0.088 0.000 2.141 135 L HA -0.163 4.182 4.340 0.008 0.000 0.209 135 L C 2.451 179.427 176.870 0.177 0.000 1.094 135 L CA 1.283 56.207 54.840 0.140 0.000 0.763 135 L CB -0.665 41.460 42.059 0.111 0.000 0.908 135 L HN 0.459 nan 8.230 nan 0.000 0.437 136 E N 0.377 120.638 120.200 0.102 0.000 2.058 136 E HA -0.269 4.086 4.350 0.008 0.000 0.194 136 E C 2.116 178.755 176.600 0.065 0.000 0.997 136 E CA 1.263 57.703 56.400 0.067 0.000 0.801 136 E CB -0.184 29.534 29.700 0.030 0.000 0.746 136 E HN 0.262 nan 8.360 nan 0.000 0.450 137 L N 0.651 121.930 121.223 0.094 0.000 2.012 137 L HA -0.180 4.164 4.340 0.008 0.000 0.210 137 L C 2.157 179.114 176.870 0.145 0.000 1.073 137 L CA 1.636 56.553 54.840 0.127 0.000 0.748 137 L CB -0.617 41.554 42.059 0.186 0.000 0.891 137 L HN 0.111 nan 8.230 nan 0.000 0.431 138 F N 0.528 120.489 119.950 0.018 0.000 2.065 138 F HA -0.266 4.265 4.527 0.007 0.000 0.298 138 F C 2.581 178.310 175.800 -0.119 0.000 1.112 138 F CA 2.033 59.966 58.000 -0.111 0.000 1.212 138 F CB -0.406 38.521 39.000 -0.123 0.000 0.975 138 F HN 0.021 nan 8.300 nan 0.000 0.476 139 R N 0.171 120.556 120.500 -0.191 0.000 2.081 139 R HA -0.198 4.147 4.340 0.008 0.000 0.235 139 R C 2.313 178.436 176.300 -0.294 0.000 1.131 139 R CA 1.407 57.312 56.100 -0.324 0.000 0.960 139 R CB -0.933 29.320 30.300 -0.077 0.000 0.856 139 R HN 0.469 nan 8.270 nan 0.000 0.436 140 N N 0.823 119.430 118.700 -0.155 0.000 2.120 140 N HA -0.163 4.582 4.740 0.008 0.000 0.188 140 N C 0.897 176.319 175.510 -0.147 0.000 1.024 140 N CA 1.439 54.417 53.050 -0.121 0.000 0.852 140 N CB 0.028 38.484 38.487 -0.051 0.000 1.003 140 N HN 0.140 nan 8.380 nan 0.000 0.424 141 D N 0.909 121.223 120.400 -0.143 0.000 2.144 141 D HA -0.064 4.581 4.640 0.008 0.000 0.200 141 D C 2.079 178.233 176.300 -0.243 0.000 0.978 141 D CA 0.317 54.245 54.000 -0.120 0.000 0.833 141 D CB -0.120 40.698 40.800 0.031 0.000 0.961 141 D HN 0.299 nan 8.370 nan 0.000 0.470 142 I N 1.313 121.611 120.570 -0.453 0.000 2.179 142 I HA -0.220 3.954 4.170 0.008 0.000 0.242 142 I C 2.476 178.232 176.117 -0.602 0.000 1.088 142 I CA 0.803 61.744 61.300 -0.598 0.000 1.357 142 I CB -1.139 36.315 38.000 -0.910 0.000 1.051 142 I HN -0.101 nan 8.210 nan 0.000 0.409 143 A N 1.079 123.597 122.820 -0.503 0.000 1.892 143 A HA -0.225 4.100 4.320 0.008 0.000 0.218 143 A C 2.580 180.078 177.584 -0.143 0.000 1.188 143 A CA 2.384 54.229 52.037 -0.319 0.000 0.631 143 A CB -0.900 17.983 19.000 -0.196 0.000 0.822 143 A HN 0.453 nan 8.150 nan 0.000 0.447 144 A N -0.596 122.150 122.820 -0.124 0.000 1.940 144 A HA -0.185 4.140 4.320 0.008 0.000 0.219 144 A C 2.084 179.658 177.584 -0.018 0.000 1.176 144 A CA 1.935 53.939 52.037 -0.055 0.000 0.631 144 A CB -0.325 18.645 19.000 -0.050 0.000 0.814 144 A HN 0.410 nan 8.150 nan 0.000 0.446 145 K N -1.145 119.233 120.400 -0.037 0.000 2.116 145 K HA -0.046 4.278 4.320 0.008 0.000 0.203 145 K C 1.807 178.506 176.600 0.165 0.000 1.052 145 K CA 0.888 57.197 56.287 0.036 0.000 0.952 145 K CB -0.659 31.849 32.500 0.013 0.000 0.729 145 K HN 0.558 nan 8.250 nan 0.000 0.446 146 Y N 2.082 122.394 120.300 0.019 0.000 2.102 146 Y HA -0.282 4.272 4.550 0.007 0.000 0.280 146 Y C 2.513 178.438 175.900 0.042 0.000 1.178 146 Y CA 1.352 59.500 58.100 0.080 0.000 1.146 146 Y CB -0.941 37.561 38.460 0.070 0.000 0.968 146 Y HN 0.064 nan 8.280 nan 0.000 0.504 147 K N 0.902 121.394 120.400 0.154 0.000 2.032 147 K HA -0.209 4.116 4.320 0.008 0.000 0.209 147 K C 1.733 178.367 176.600 0.057 0.000 1.048 147 K CA 2.143 58.469 56.287 0.066 0.000 0.927 147 K CB -0.349 32.166 32.500 0.027 0.000 0.712 147 K HN 0.458 nan 8.250 nan 0.000 0.441 148 E N 0.074 120.310 120.200 0.060 0.000 2.110 148 E HA -0.146 4.209 4.350 0.008 0.000 0.193 148 E C 1.916 178.547 176.600 0.053 0.000 0.988 148 E CA 1.288 57.715 56.400 0.046 0.000 0.804 148 E CB -0.185 29.539 29.700 0.040 0.000 0.745 148 E HN 0.288 nan 8.360 nan 0.000 0.458 149 L N -0.073 121.200 121.223 0.083 0.000 2.552 149 L HA 0.090 4.435 4.340 0.008 0.000 0.227 149 L C 1.330 178.239 176.870 0.066 0.000 1.146 149 L CA 0.455 55.339 54.840 0.074 0.000 0.858 149 L CB -0.155 41.965 42.059 0.102 0.000 0.969 149 L HN 0.312 nan 8.230 nan 0.000 0.451 150 G N 0.224 109.066 108.800 0.071 0.000 2.137 150 G HA2 -0.337 3.628 3.960 0.008 0.000 0.237 150 G HA3 -0.337 3.628 3.960 0.008 0.000 0.237 150 G C -0.008 174.951 174.900 0.097 0.000 1.002 150 G CA -0.201 44.932 45.100 0.055 0.000 0.702 150 G HN 0.295 nan 8.290 nan 0.000 0.515 151 F N 1.326 121.220 119.950 -0.093 0.000 2.426 151 F HA 0.596 5.126 4.527 0.006 0.000 0.348 151 F C 0.495 176.225 175.800 -0.116 0.000 1.124 151 F CA -1.087 56.809 58.000 -0.173 0.000 1.008 151 F CB 1.052 39.824 39.000 -0.379 0.000 1.139 151 F HN 0.097 nan 8.300 nan 0.000 0.452 152 Q N 5.549 125.017 119.800 -0.553 0.000 2.389 152 Q HA 0.272 4.617 4.340 0.008 0.000 0.244 152 Q C 0.428 175.848 176.000 -0.966 0.000 1.056 152 Q CA -0.481 55.015 55.803 -0.512 0.000 0.908 152 Q CB 1.375 29.951 28.738 -0.271 0.000 1.273 152 Q HN 0.911 nan 8.270 nan 0.000 0.471 153 G N 0.000 108.311 108.800 -0.814 0.000 5.446 153 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 153 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 153 G CA 0.000 44.691 45.100 -0.682 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925