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 3how_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.012 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.804 40.800 0.008 0.000 0.688 3 Q N 0.689 120.497 119.800 0.013 0.000 1.134 3 Q HA -0.251 4.089 4.340 -0.000 0.000 0.391 3 Q C -0.658 175.355 176.000 0.022 0.000 1.017 3 Q CA 1.266 57.079 55.803 0.016 0.000 0.532 3 Q CB -1.153 27.594 28.738 0.015 0.000 5.001 3 Q HN 0.206 nan 8.270 nan 0.000 0.513 4 E N 0.941 121.156 120.200 0.024 0.000 2.336 4 E HA 0.165 4.515 4.350 -0.000 0.000 0.214 4 E C 0.496 177.117 176.600 0.035 0.000 1.144 4 E CA 0.438 56.856 56.400 0.030 0.000 1.294 4 E CB -0.655 29.062 29.700 0.028 0.000 1.263 4 E HN 0.529 nan 8.360 nan 0.000 0.439 5 N N 0.275 118.995 118.700 0.033 0.000 2.348 5 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 5 N C 1.382 176.918 175.510 0.043 0.000 1.094 5 N CA 0.113 53.185 53.050 0.036 0.000 0.885 5 N CB 0.524 39.026 38.487 0.026 0.000 1.065 5 N HN -0.094 nan 8.380 nan 0.000 0.472 6 E N 2.119 122.343 120.200 0.039 0.000 2.051 6 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 6 E C 1.854 178.496 176.600 0.070 0.000 0.991 6 E CA 1.555 57.982 56.400 0.045 0.000 0.799 6 E CB -0.042 29.680 29.700 0.036 0.000 0.748 6 E HN 0.461 nan 8.360 nan 0.000 0.449 7 R N 0.276 120.817 120.500 0.069 0.000 2.240 7 R HA 0.125 4.465 4.340 -0.000 0.000 0.203 7 R C 1.757 178.114 176.300 0.095 0.000 1.011 7 R CA 1.095 57.245 56.100 0.084 0.000 1.007 7 R CB -0.959 29.381 30.300 0.066 0.000 0.911 7 R HN 0.038 nan 8.270 nan 0.000 0.468 8 N N 0.883 119.633 118.700 0.085 0.000 2.459 8 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 8 N C 1.092 176.674 175.510 0.121 0.000 1.046 8 N CA 0.866 53.970 53.050 0.090 0.000 0.904 8 N CB 0.188 38.717 38.487 0.071 0.000 0.964 8 N HN 0.410 nan 8.380 nan 0.000 0.444 9 I N -0.389 120.262 120.570 0.134 0.000 2.499 9 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 9 I C 2.473 178.758 176.117 0.280 0.000 1.085 9 I CA 0.449 61.858 61.300 0.182 0.000 1.422 9 I CB -0.824 37.252 38.000 0.126 0.000 1.165 9 I HN 0.002 nan 8.210 nan 0.000 0.440 10 S N 1.884 117.744 115.700 0.267 0.000 2.390 10 S HA -0.331 4.139 4.470 -0.000 0.000 0.234 10 S C 2.235 177.036 174.600 0.335 0.000 1.063 10 S CA 2.032 60.462 58.200 0.383 0.000 1.108 10 S CB -0.439 62.923 63.200 0.271 0.000 0.975 10 S HN 0.309 nan 8.310 nan 0.000 0.442 11 R N 0.299 120.919 120.500 0.199 0.000 2.096 11 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 11 R C 2.476 178.869 176.300 0.155 0.000 1.134 11 R CA 1.629 57.805 56.100 0.126 0.000 0.917 11 R CB -1.084 29.276 30.300 0.099 0.000 0.832 11 R HN 0.487 nan 8.270 nan 0.000 0.430 12 L N 0.731 122.075 121.223 0.202 0.000 2.283 12 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 12 L C 1.877 178.904 176.870 0.261 0.000 1.104 12 L CA 1.660 56.645 54.840 0.240 0.000 0.772 12 L CB -0.458 41.762 42.059 0.268 0.000 0.899 12 L HN 0.367 nan 8.230 nan 0.000 0.439 13 W N 0.599 121.913 121.300 0.023 0.000 2.444 13 W HA -0.060 4.600 4.660 0.000 0.000 0.308 13 W C 2.501 178.945 176.519 -0.126 0.000 1.183 13 W CA 1.478 58.675 57.345 -0.246 0.000 1.340 13 W CB -0.434 28.909 29.460 -0.195 0.000 1.138 13 W HN 0.030 nan 8.180 nan 0.000 0.510 14 R N 0.626 120.914 120.500 -0.354 0.000 2.105 14 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 14 R C 2.348 178.496 176.300 -0.253 0.000 1.135 14 R CA 1.646 57.422 56.100 -0.541 0.000 0.967 14 R CB -1.358 28.718 30.300 -0.374 0.000 0.861 14 R HN 0.268 nan 8.270 nan 0.000 0.442 15 A N 1.659 124.438 122.820 -0.068 0.000 1.883 15 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 15 A C 1.956 179.587 177.584 0.077 0.000 1.186 15 A CA 1.261 53.313 52.037 0.024 0.000 0.624 15 A CB -0.648 18.420 19.000 0.113 0.000 0.822 15 A HN 0.321 nan 8.150 nan 0.000 0.444 16 F N 0.637 120.559 119.950 -0.047 0.000 2.010 16 F HA -0.217 4.310 4.527 -0.000 0.000 0.296 16 F C 2.361 178.101 175.800 -0.100 0.000 1.146 16 F CA 2.264 60.241 58.000 -0.038 0.000 1.181 16 F CB -0.725 38.117 39.000 -0.265 0.000 0.965 16 F HN 0.276 nan 8.300 nan 0.000 0.480 17 R N -0.184 120.169 120.500 -0.245 0.000 2.224 17 R HA -0.295 4.045 4.340 -0.000 0.000 0.251 17 R C 2.124 178.243 176.300 -0.302 0.000 1.123 17 R CA 2.983 58.881 56.100 -0.337 0.000 0.944 17 R CB -1.291 28.782 30.300 -0.378 0.000 0.910 17 R HN 0.422 nan 8.270 nan 0.000 0.440 18 T N 0.606 115.025 114.554 -0.225 0.000 2.607 18 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 18 T C 1.899 176.524 174.700 -0.125 0.000 1.049 18 T CA 2.057 64.076 62.100 -0.134 0.000 1.162 18 T CB -0.321 68.497 68.868 -0.082 0.000 0.863 18 T HN 0.205 nan 8.240 nan 0.000 0.424 19 V N 1.814 121.642 119.914 -0.143 0.000 2.317 19 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 19 V C 2.572 178.555 176.094 -0.186 0.000 1.065 19 V CA 1.632 63.836 62.300 -0.160 0.000 1.049 19 V CB -0.592 31.193 31.823 -0.064 0.000 0.651 19 V HN 0.392 nan 8.190 nan 0.000 0.450 20 K N 0.291 120.523 120.400 -0.279 0.000 1.965 20 K HA -0.173 4.147 4.320 -0.000 0.000 0.214 20 K C 2.118 178.622 176.600 -0.159 0.000 1.046 20 K CA 1.809 57.940 56.287 -0.260 0.000 0.944 20 K CB -0.640 31.591 32.500 -0.449 0.000 0.726 20 K HN 0.613 nan 8.250 nan 0.000 0.441 21 E N 0.933 121.052 120.200 -0.134 0.000 2.095 21 E HA -0.275 4.075 4.350 -0.000 0.000 0.212 21 E C 2.014 178.592 176.600 -0.036 0.000 1.044 21 E CA 1.856 58.237 56.400 -0.032 0.000 0.857 21 E CB -0.306 29.424 29.700 0.050 0.000 0.764 21 E HN 0.266 nan 8.360 nan 0.000 0.462 22 M N 0.932 120.455 119.600 -0.128 0.000 2.144 22 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 22 M C 2.181 178.286 176.300 -0.324 0.000 1.067 22 M CA 1.435 56.446 55.300 -0.481 0.000 1.095 22 M CB 0.022 32.196 32.600 -0.708 0.000 1.365 22 M HN 0.022 nan 8.290 nan 0.000 0.406 23 V N 1.427 121.239 119.914 -0.170 0.000 2.626 23 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 23 V C 2.273 178.426 176.094 0.098 0.000 1.067 23 V CA 2.118 64.408 62.300 -0.017 0.000 1.081 23 V CB -0.971 30.848 31.823 -0.006 0.000 0.686 23 V HN 0.616 nan 8.190 nan 0.000 0.468 24 K N -0.301 120.105 120.400 0.011 0.000 2.137 24 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 24 K C 1.573 178.173 176.600 -0.000 0.000 1.052 24 K CA 1.433 57.738 56.287 0.030 0.000 0.961 24 K CB -0.339 32.157 32.500 -0.006 0.000 0.741 24 K HN 0.268 nan 8.250 nan 0.000 0.452 25 D N 1.522 121.919 120.400 -0.006 0.000 2.178 25 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 25 D C 1.796 178.071 176.300 -0.042 0.000 0.980 25 D CA 0.871 54.887 54.000 0.026 0.000 0.842 25 D CB -0.040 40.848 40.800 0.146 0.000 0.948 25 D HN 0.296 nan 8.370 nan 0.000 0.472 26 R N -0.216 120.206 120.500 -0.129 0.000 2.285 26 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 26 R C 1.211 177.269 176.300 -0.403 0.000 1.068 26 R CA 0.804 56.761 56.100 -0.240 0.000 1.004 26 R CB 0.122 30.273 30.300 -0.248 0.000 0.873 26 R HN 0.195 nan 8.270 nan 0.000 0.467 27 G N -0.530 108.089 108.800 -0.302 0.000 2.141 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.164 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.164 27 G C -0.303 174.406 174.900 -0.318 0.000 1.009 27 G CA -0.635 44.298 45.100 -0.278 0.000 0.677 27 G HN 0.267 nan 8.290 nan 0.000 0.508 28 Y N -1.191 119.106 120.300 -0.005 0.000 2.519 28 Y HA 0.696 5.246 4.550 -0.000 0.000 0.324 28 Y C 0.424 176.385 175.900 0.102 0.000 1.214 28 Y CA -1.456 56.663 58.100 0.031 0.000 1.260 28 Y CB 1.009 39.458 38.460 -0.018 0.000 1.311 28 Y HN 0.129 nan 8.280 nan 0.000 0.505 29 F N 3.048 123.121 119.950 0.204 0.000 2.411 29 F HA 0.640 5.167 4.527 -0.000 0.000 0.350 29 F C -1.023 174.819 175.800 0.069 0.000 1.114 29 F CA -1.175 56.886 58.000 0.102 0.000 1.135 29 F CB -0.033 39.014 39.000 0.078 0.000 1.120 29 F HN 0.178 nan 8.300 nan 0.000 0.495 30 I N 4.796 124.861 120.570 -0.842 0.000 2.731 30 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 30 I C -0.556 175.201 176.117 -0.601 0.000 1.399 30 I CA -0.841 59.988 61.300 -0.786 0.000 1.048 30 I CB 2.515 40.307 38.000 -0.346 0.000 1.345 30 I HN 0.639 nan 8.210 nan 0.000 0.425 31 T N 1.418 115.655 114.554 -0.528 0.000 2.899 31 T HA 0.137 4.487 4.350 -0.000 0.000 0.295 31 T C 0.616 175.240 174.700 -0.126 0.000 1.033 31 T CA -0.036 61.938 62.100 -0.210 0.000 1.084 31 T CB 1.658 70.460 68.868 -0.111 0.000 0.979 31 T HN 0.630 nan 8.240 nan 0.000 0.532 32 Q N 0.771 120.541 119.800 -0.050 0.000 2.364 32 Q HA 0.010 4.350 4.340 -0.000 0.000 0.207 32 Q C 1.792 177.780 176.000 -0.020 0.000 0.970 32 Q CA 1.370 57.156 55.803 -0.029 0.000 0.888 32 Q CB -0.187 28.551 28.738 0.001 0.000 0.951 32 Q HN 0.869 nan 8.270 nan 0.000 0.469 33 E N -0.084 120.105 120.200 -0.019 0.000 2.033 33 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 33 E C 1.485 178.078 176.600 -0.012 0.000 0.979 33 E CA 1.106 57.505 56.400 -0.001 0.000 0.802 33 E CB -0.164 29.541 29.700 0.008 0.000 0.763 33 E HN 0.476 nan 8.360 nan 0.000 0.449 34 E N 0.053 120.218 120.200 -0.057 0.000 2.394 34 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 34 E C 1.215 177.767 176.600 -0.080 0.000 1.029 34 E CA 0.929 57.277 56.400 -0.086 0.000 0.855 34 E CB 0.181 29.767 29.700 -0.190 0.000 0.770 34 E HN 0.078 nan 8.360 nan 0.000 0.527 35 V N 0.286 120.160 119.914 -0.066 0.000 2.484 35 V HA -0.071 4.049 4.120 -0.000 0.000 0.236 35 V C 1.410 177.520 176.094 0.026 0.000 1.062 35 V CA 1.168 63.428 62.300 -0.065 0.000 1.081 35 V CB -0.202 31.573 31.823 -0.079 0.000 0.751 35 V HN 0.164 nan 8.190 nan 0.000 0.484 36 E N 1.379 121.603 120.200 0.039 0.000 2.499 36 E HA -0.113 4.237 4.350 -0.000 0.000 0.207 36 E C 0.502 177.195 176.600 0.154 0.000 1.175 36 E CA -0.143 56.310 56.400 0.088 0.000 0.932 36 E CB -0.348 29.389 29.700 0.062 0.000 0.906 36 E HN 0.324 nan 8.360 nan 0.000 0.556 37 L N 2.803 124.132 121.223 0.177 0.000 2.791 37 L HA 0.032 4.372 4.340 -0.000 0.000 0.276 37 L C -1.958 175.074 176.870 0.270 0.000 1.136 37 L CA -1.310 53.648 54.840 0.197 0.000 1.008 37 L CB -0.204 41.991 42.059 0.227 0.000 1.348 37 L HN -0.144 nan 8.230 nan 0.000 0.476 38 P HA -0.154 nan 4.420 nan 0.000 0.271 38 P C 0.821 177.943 177.300 -0.297 0.000 1.233 38 P CA -0.302 62.861 63.100 0.105 0.000 0.795 38 P CB 0.685 32.414 31.700 0.048 0.000 0.936 39 L N 1.081 121.922 121.223 -0.636 0.000 1.976 39 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 39 L C 2.356 178.940 176.870 -0.477 0.000 1.071 39 L CA 2.044 56.220 54.840 -1.107 0.000 0.746 39 L CB -1.544 40.077 42.059 -0.732 0.000 0.890 39 L HN 0.259 nan 8.230 nan 0.000 0.432 40 E N 0.385 120.435 120.200 -0.250 0.000 2.055 40 E HA -0.302 4.048 4.350 -0.000 0.000 0.209 40 E C 1.854 178.378 176.600 -0.127 0.000 1.036 40 E CA 2.078 58.390 56.400 -0.146 0.000 0.849 40 E CB -1.062 28.586 29.700 -0.087 0.000 0.767 40 E HN 0.595 nan 8.360 nan 0.000 0.461 41 D N -0.183 120.162 120.400 -0.092 0.000 2.315 41 D HA -0.145 4.495 4.640 -0.000 0.000 0.211 41 D C 1.568 177.865 176.300 -0.004 0.000 0.977 41 D CA 0.549 54.522 54.000 -0.045 0.000 0.894 41 D CB -0.338 40.458 40.800 -0.007 0.000 0.910 41 D HN 0.132 nan 8.370 nan 0.000 0.490 42 F N 1.538 121.346 119.950 -0.235 0.000 2.147 42 F HA 0.021 4.548 4.527 -0.000 0.000 0.291 42 F C 1.736 177.465 175.800 -0.118 0.000 1.093 42 F CA 0.991 58.865 58.000 -0.209 0.000 1.263 42 F CB -0.139 38.567 39.000 -0.490 0.000 1.036 42 F HN -0.229 nan 8.300 nan 0.000 0.481 43 K N 0.971 121.155 120.400 -0.359 0.000 1.987 43 K HA -0.114 4.206 4.320 -0.000 0.000 0.216 43 K C 1.291 177.709 176.600 -0.304 0.000 1.051 43 K CA 1.435 57.492 56.287 -0.384 0.000 0.942 43 K CB -1.044 31.327 32.500 -0.215 0.000 0.722 43 K HN 0.230 nan 8.250 nan 0.000 0.444 44 A N 1.559 124.256 122.820 -0.204 0.000 3.051 44 A HA -0.003 4.317 4.320 -0.000 0.000 0.275 44 A C 0.809 178.276 177.584 -0.195 0.000 1.900 44 A CA 0.749 52.686 52.037 -0.167 0.000 1.496 44 A CB -0.669 18.260 19.000 -0.119 0.000 1.013 44 A HN 0.489 nan 8.150 nan 0.000 0.611 45 K N -0.904 119.335 120.400 -0.269 0.000 1.730 45 K HA -0.009 4.311 4.320 -0.000 0.000 0.106 45 K C -0.432 175.800 176.600 -0.613 0.000 2.380 45 K CA 0.263 56.301 56.287 -0.416 0.000 1.129 45 K CB 0.001 32.275 32.500 -0.377 0.000 2.650 45 K HN 0.451 nan 8.250 nan 0.000 0.393 46 Y N 0.387 120.443 120.300 -0.405 0.000 2.641 46 Y HA 0.394 4.944 4.550 0.000 0.000 0.248 46 Y C 0.197 175.896 175.900 -0.335 0.000 1.170 46 Y CA -0.660 57.212 58.100 -0.380 0.000 1.201 46 Y CB 0.777 38.932 38.460 -0.509 0.000 1.232 46 Y HN -0.027 nan 8.280 nan 0.000 0.537 47 C N 1.490 120.672 119.300 -0.197 0.000 2.349 47 C HA 0.323 4.783 4.460 -0.000 0.000 0.361 47 C C 1.037 175.960 174.990 -0.111 0.000 1.189 47 C CA -0.440 58.484 59.018 -0.156 0.000 2.155 47 C CB 1.179 28.813 27.740 -0.176 0.000 2.336 47 C HN 0.617 nan 8.230 nan 0.000 0.540 48 D N 0.783 121.135 120.400 -0.080 0.000 3.016 48 D HA 0.061 4.701 4.640 -0.000 0.000 0.237 48 D C 1.421 177.688 176.300 -0.055 0.000 1.275 48 D CA 0.836 54.800 54.000 -0.060 0.000 1.231 48 D CB -0.974 39.803 40.800 -0.039 0.000 0.924 48 D HN 0.543 nan 8.370 nan 0.000 0.200 49 S N 0.274 115.950 115.700 -0.041 0.000 2.288 49 S HA -0.097 4.373 4.470 -0.000 0.000 0.198 49 S C 2.264 176.842 174.600 -0.037 0.000 1.021 49 S CA 1.487 59.666 58.200 -0.036 0.000 0.973 49 S CB -0.757 62.428 63.200 -0.025 0.000 0.946 49 S HN 0.359 nan 8.310 nan 0.000 0.470 50 M N 2.404 121.986 119.600 -0.031 0.000 2.065 50 M HA 0.155 4.635 4.480 -0.000 0.000 0.259 50 M C 1.343 177.619 176.300 -0.040 0.000 1.071 50 M CA 2.450 57.732 55.300 -0.029 0.000 1.109 50 M CB -1.008 31.580 32.600 -0.021 0.000 1.313 50 M HN 0.830 nan 8.290 nan 0.000 0.408 51 G N -0.030 108.741 108.800 -0.047 0.000 3.034 51 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.222 51 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.222 51 G C -0.963 173.900 174.900 -0.062 0.000 0.980 51 G CA -0.710 44.350 45.100 -0.067 0.000 1.008 51 G HN 0.342 nan 8.290 nan 0.000 0.632 52 R N 1.784 122.257 120.500 -0.045 0.000 2.343 52 R HA 0.259 4.599 4.340 -0.000 0.000 0.326 52 R C -2.341 173.934 176.300 -0.042 0.000 1.055 52 R CA -1.734 54.349 56.100 -0.029 0.000 0.961 52 R CB 0.340 30.632 30.300 -0.013 0.000 0.978 52 R HN 0.250 nan 8.270 nan 0.000 0.443 53 P HA -0.083 nan 4.420 nan 0.000 0.260 53 P C -0.778 176.509 177.300 -0.022 0.000 1.172 53 P CA 0.484 63.545 63.100 -0.064 0.000 0.760 53 P CB 0.472 32.163 31.700 -0.016 0.000 0.773 54 Q N 3.216 122.997 119.800 -0.032 0.000 2.462 54 Q HA 0.243 4.583 4.340 -0.000 0.000 0.247 54 Q C 1.182 177.204 176.000 0.038 0.000 1.044 54 Q CA -0.500 55.312 55.803 0.015 0.000 0.803 54 Q CB 1.254 29.997 28.738 0.009 0.000 1.190 54 Q HN 0.377 nan 8.270 nan 0.000 0.507 55 R N 0.912 121.447 120.500 0.058 0.000 2.152 55 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 55 R C 1.343 177.706 176.300 0.106 0.000 1.117 55 R CA 0.821 56.965 56.100 0.073 0.000 0.981 55 R CB 0.135 30.549 30.300 0.189 0.000 0.870 55 R HN 0.289 nan 8.270 nan 0.000 0.451 56 K N 0.456 120.930 120.400 0.124 0.000 2.280 56 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 56 K C 1.743 178.433 176.600 0.151 0.000 1.047 56 K CA 1.146 57.520 56.287 0.146 0.000 0.942 56 K CB -0.139 32.434 32.500 0.122 0.000 0.739 56 K HN 0.301 nan 8.250 nan 0.000 0.457 57 M N -0.223 119.459 119.600 0.136 0.000 2.334 57 M HA 0.060 4.540 4.480 -0.000 0.000 0.266 57 M C 2.019 178.497 176.300 0.297 0.000 1.082 57 M CA 0.901 56.311 55.300 0.183 0.000 1.141 57 M CB 0.039 32.734 32.600 0.159 0.000 1.380 57 M HN 0.030 nan 8.290 nan 0.000 0.440 58 M N -0.582 119.083 119.600 0.109 0.000 2.229 58 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 58 M C 0.794 177.053 176.300 -0.068 0.000 1.063 58 M CA 0.403 55.561 55.300 -0.236 0.000 1.114 58 M CB -0.263 31.763 32.600 -0.957 0.000 1.387 58 M HN 0.021 nan 8.290 nan 0.000 0.420 59 S N 1.137 116.828 115.700 -0.014 0.000 2.525 59 S HA 0.125 4.595 4.470 -0.000 0.000 0.282 59 S C -0.307 174.239 174.600 -0.090 0.000 1.324 59 S CA 0.274 58.443 58.200 -0.052 0.000 1.025 59 S CB -0.039 63.235 63.200 0.123 0.000 0.820 59 S HN 0.366 nan 8.310 nan 0.000 0.514 60 F N -1.809 117.630 119.950 -0.851 0.000 2.829 60 F HA 0.524 5.051 4.527 -0.000 0.000 0.319 60 F C -1.333 174.020 175.800 -0.745 0.000 1.153 60 F CA -1.132 56.505 58.000 -0.606 0.000 0.912 60 F CB 1.056 39.953 39.000 -0.172 0.000 1.292 60 F HN 0.517 nan 8.300 nan 0.000 0.447 61 Q N 1.834 121.653 119.800 0.031 0.000 2.297 61 Q HA 0.906 5.246 4.340 -0.000 0.000 0.269 61 Q C -1.542 174.529 176.000 0.120 0.000 1.051 61 Q CA -0.857 54.955 55.803 0.014 0.000 0.869 61 Q CB 2.429 31.311 28.738 0.240 0.000 1.346 61 Q HN 1.342 nan 8.270 nan 0.000 0.457 62 A N 2.003 124.750 122.820 -0.123 0.000 2.599 62 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 62 A C -1.717 175.743 177.584 -0.207 0.000 1.101 62 A CA -0.794 51.198 52.037 -0.075 0.000 0.674 62 A CB 1.689 20.666 19.000 -0.039 0.000 1.277 62 A HN 0.810 nan 8.150 nan 0.000 0.419 63 N N -0.185 118.529 118.700 0.023 0.000 2.357 63 N HA 0.509 5.249 4.740 -0.000 0.000 0.284 63 N C -3.123 172.619 175.510 0.388 0.000 1.236 63 N CA -1.489 51.638 53.050 0.129 0.000 0.774 63 N CB 1.887 40.436 38.487 0.103 0.000 1.534 63 N HN 0.206 nan 8.380 nan 0.000 0.478 64 P HA -0.069 nan 4.420 nan 0.000 0.253 64 P C 0.523 177.927 177.300 0.174 0.000 1.170 64 P CA 0.498 63.750 63.100 0.253 0.000 0.806 64 P CB -0.357 31.438 31.700 0.158 0.000 0.775 65 T N 0.963 115.623 114.554 0.177 0.000 2.649 65 T HA -0.075 4.275 4.350 -0.000 0.000 0.337 65 T C 1.319 176.059 174.700 0.067 0.000 1.070 65 T CA -0.035 62.150 62.100 0.142 0.000 1.052 65 T CB 0.494 69.458 68.868 0.159 0.000 0.994 65 T HN 0.262 nan 8.240 nan 0.000 0.544 66 E N 0.387 120.602 120.200 0.025 0.000 2.007 66 E HA -0.179 4.171 4.350 -0.000 0.000 0.203 66 E C 2.052 178.676 176.600 0.039 0.000 1.020 66 E CA 1.883 58.291 56.400 0.012 0.000 0.845 66 E CB -0.749 28.945 29.700 -0.010 0.000 0.779 66 E HN 0.929 nan 8.360 nan 0.000 0.466 67 E N 0.145 120.372 120.200 0.045 0.000 2.187 67 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 67 E C 2.025 178.679 176.600 0.089 0.000 1.004 67 E CA 1.316 57.748 56.400 0.053 0.000 0.813 67 E CB -0.003 29.728 29.700 0.051 0.000 0.736 67 E HN 0.067 nan 8.360 nan 0.000 0.468 68 S N 0.175 115.944 115.700 0.114 0.000 2.402 68 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 68 S C 1.678 176.410 174.600 0.220 0.000 1.030 68 S CA 1.214 59.524 58.200 0.185 0.000 1.003 68 S CB -0.159 63.082 63.200 0.068 0.000 0.813 68 S HN 0.265 nan 8.310 nan 0.000 0.477 69 I N 1.016 121.663 120.570 0.128 0.000 3.419 69 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 69 I C 2.059 178.228 176.117 0.087 0.000 1.268 69 I CA 0.421 61.788 61.300 0.113 0.000 1.414 69 I CB -0.395 37.650 38.000 0.075 0.000 1.074 69 I HN 0.070 nan 8.210 nan 0.000 0.457 70 S N 0.609 116.348 115.700 0.065 0.000 2.329 70 S HA -0.094 4.376 4.470 -0.000 0.000 0.215 70 S C 1.975 176.562 174.600 -0.023 0.000 1.031 70 S CA 1.119 59.331 58.200 0.019 0.000 0.985 70 S CB -0.126 63.078 63.200 0.008 0.000 0.917 70 S HN 0.361 nan 8.310 nan 0.000 0.441 71 K N 0.299 120.655 120.400 -0.073 0.000 1.973 71 K HA 0.000 4.320 4.320 -0.000 0.000 0.210 71 K C -0.351 176.063 176.600 -0.310 0.000 1.045 71 K CA 0.945 57.046 56.287 -0.310 0.000 0.937 71 K CB -0.176 31.951 32.500 -0.622 0.000 0.721 71 K HN 0.295 nan 8.250 nan 0.000 0.438 72 F N 0.728 120.673 119.950 -0.008 0.000 2.388 72 F HA 0.285 4.812 4.527 -0.000 0.000 0.358 72 F C -2.076 173.724 175.800 0.000 0.000 1.122 72 F CA -3.201 54.796 58.000 -0.006 0.000 1.056 72 F CB 0.980 39.970 39.000 -0.016 0.000 1.155 72 F HN -0.070 nan 8.300 nan 0.000 0.461 73 P HA -0.085 nan 4.420 nan 0.000 0.208 73 P C 0.591 177.955 177.300 0.107 0.000 1.203 73 P CA 1.194 64.361 63.100 0.112 0.000 0.920 73 P CB 0.251 31.995 31.700 0.073 0.000 0.769 74 D N -0.556 119.900 120.400 0.095 0.000 2.408 74 D HA -0.078 4.562 4.640 -0.000 0.000 0.248 74 D C 0.729 177.072 176.300 0.071 0.000 1.122 74 D CA 0.428 54.474 54.000 0.077 0.000 0.964 74 D CB -1.136 39.704 40.800 0.067 0.000 0.884 74 D HN 0.218 nan 8.370 nan 0.000 0.524 75 M N 1.562 121.203 119.600 0.068 0.000 2.628 75 M HA 0.142 4.622 4.480 -0.000 0.000 0.326 75 M C 0.902 177.243 176.300 0.069 0.000 1.613 75 M CA -0.144 55.163 55.300 0.012 0.000 1.387 75 M CB -0.017 32.524 32.600 -0.099 0.000 1.761 75 M HN 0.030 nan 8.290 nan 0.000 0.459 76 G N 3.304 112.153 108.800 0.082 0.000 2.413 76 G HA2 0.019 3.979 3.960 -0.000 0.000 0.300 76 G HA3 0.019 3.979 3.960 -0.000 0.000 0.300 76 G C -0.554 174.427 174.900 0.134 0.000 1.370 76 G CA -0.526 44.636 45.100 0.104 0.000 1.110 76 G HN 0.678 nan 8.290 nan 0.000 0.596 77 S N -1.017 114.728 115.700 0.075 0.000 2.537 77 S HA 0.571 5.041 4.470 -0.000 0.000 0.301 77 S C -0.057 174.394 174.600 -0.248 0.000 1.092 77 S CA -0.583 57.566 58.200 -0.085 0.000 1.048 77 S CB 1.391 64.490 63.200 -0.169 0.000 1.053 77 S HN 0.696 nan 8.310 nan 0.000 0.501 78 L N 1.285 122.201 121.223 -0.512 0.000 2.331 78 L HA 0.822 5.162 4.340 -0.000 0.000 0.268 78 L C -1.350 175.212 176.870 -0.514 0.000 1.015 78 L CA -0.705 53.860 54.840 -0.458 0.000 0.807 78 L CB 1.660 43.403 42.059 -0.528 0.000 1.293 78 L HN 0.763 nan 8.230 nan 0.000 0.451 79 W N 2.380 123.388 121.300 -0.486 0.000 3.138 79 W HA 0.624 5.284 4.660 -0.000 0.000 0.331 79 W C -2.488 173.850 176.519 -0.303 0.000 1.166 79 W CA -0.639 56.460 57.345 -0.409 0.000 1.212 79 W CB 2.019 31.365 29.460 -0.190 0.000 1.399 79 W HN 0.347 nan 8.180 nan 0.000 0.514 80 V N 4.681 123.815 119.914 -1.302 0.000 2.376 80 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 80 V C -0.357 175.173 176.094 -0.941 0.000 1.015 80 V CA -0.477 61.239 62.300 -0.973 0.000 0.834 80 V CB 1.462 32.664 31.823 -1.035 0.000 1.001 80 V HN 0.532 nan 8.190 nan 0.000 0.428 81 E N 3.685 123.636 120.200 -0.415 0.000 2.171 81 E HA 0.618 4.968 4.350 -0.000 0.000 0.271 81 E C -1.197 175.300 176.600 -0.172 0.000 0.916 81 E CA -0.459 55.881 56.400 -0.100 0.000 0.774 81 E CB 1.371 31.229 29.700 0.264 0.000 1.128 81 E HN 0.419 nan 8.360 nan 0.000 0.403 82 F N 2.007 121.862 119.950 -0.159 0.000 2.561 82 F HA 0.640 5.167 4.527 0.000 0.000 0.312 82 F C 0.042 175.867 175.800 0.042 0.000 1.105 82 F CA -0.878 57.105 58.000 -0.027 0.000 1.092 82 F CB 1.018 40.039 39.000 0.035 0.000 1.893 82 F HN 0.472 nan 8.300 nan 0.000 0.555 83 C N 0.193 119.708 119.300 0.359 0.000 3.244 83 C HA 0.174 4.634 4.460 -0.000 0.000 0.442 83 C C 0.062 175.188 174.990 0.226 0.000 0.949 83 C CA -1.020 58.158 59.018 0.267 0.000 1.132 83 C CB -0.057 27.871 27.740 0.314 0.000 1.561 83 C HN 0.836 nan 8.230 nan 0.000 0.639 84 D N 0.996 121.500 120.400 0.172 0.000 2.347 84 D HA 0.019 4.659 4.640 -0.000 0.000 0.215 84 D C 0.306 176.676 176.300 0.117 0.000 0.976 84 D CA 0.796 54.876 54.000 0.134 0.000 0.884 84 D CB 0.325 41.186 40.800 0.101 0.000 0.915 84 D HN 0.654 nan 8.370 nan 0.000 0.526 85 E N 1.145 121.420 120.200 0.126 0.000 1.985 85 E HA 0.021 4.371 4.350 -0.000 0.000 0.268 85 E C -1.646 175.008 176.600 0.091 0.000 1.219 85 E CA -1.164 55.295 56.400 0.099 0.000 0.942 85 E CB 0.975 30.737 29.700 0.103 0.000 1.045 85 E HN 0.135 nan 8.360 nan 0.000 0.413 86 P HA -0.199 nan 4.420 nan 0.000 0.216 86 P C 0.423 177.736 177.300 0.023 0.000 1.157 86 P CA 1.217 64.352 63.100 0.058 0.000 0.880 86 P CB 0.298 32.023 31.700 0.042 0.000 0.791 87 S N -0.304 115.398 115.700 0.003 0.000 2.505 87 S HA 0.270 4.740 4.470 -0.000 0.000 0.280 87 S C -0.319 174.263 174.600 -0.032 0.000 1.197 87 S CA -0.782 57.393 58.200 -0.042 0.000 1.138 87 S CB -0.530 62.643 63.200 -0.044 0.000 1.010 87 S HN -0.281 nan 8.310 nan 0.000 0.480 88 V N 4.773 124.657 119.914 -0.049 0.000 2.617 88 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 88 V C 1.405 177.469 176.094 -0.050 0.000 1.040 88 V CA 0.437 62.721 62.300 -0.027 0.000 1.149 88 V CB 0.428 32.192 31.823 -0.098 0.000 0.914 88 V HN 0.831 nan 8.190 nan 0.000 0.487 89 G N 2.469 111.270 108.800 0.001 0.000 2.462 89 G HA2 0.394 4.354 3.960 -0.000 0.000 0.319 89 G HA3 0.394 4.354 3.960 -0.000 0.000 0.319 89 G C 0.768 175.674 174.900 0.010 0.000 1.171 89 G CA -0.279 44.820 45.100 -0.002 0.000 0.920 89 G HN 0.662 nan 8.290 nan 0.000 0.499 90 V N 0.334 120.250 119.914 0.004 0.000 3.284 90 V HA -0.076 4.044 4.120 -0.000 0.000 0.273 90 V C 2.021 178.143 176.094 0.046 0.000 1.178 90 V CA 1.646 63.957 62.300 0.018 0.000 1.177 90 V CB -0.774 31.054 31.823 0.009 0.000 0.793 90 V HN 0.582 nan 8.190 nan 0.000 0.536 91 K N 0.235 120.666 120.400 0.052 0.000 2.005 91 K HA -0.013 4.307 4.320 -0.000 0.000 0.214 91 K C 2.004 178.666 176.600 0.103 0.000 1.030 91 K CA 1.883 58.210 56.287 0.066 0.000 0.955 91 K CB -1.498 31.037 32.500 0.057 0.000 0.767 91 K HN 0.501 nan 8.250 nan 0.000 0.446 92 T N 2.334 116.963 114.554 0.126 0.000 2.882 92 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 92 T C 1.706 176.564 174.700 0.264 0.000 1.104 92 T CA 1.573 63.786 62.100 0.187 0.000 1.118 92 T CB -0.206 68.794 68.868 0.221 0.000 0.831 92 T HN 0.111 nan 8.240 nan 0.000 0.529 93 M N 1.758 121.494 119.600 0.226 0.000 2.062 93 M HA 0.050 4.530 4.480 -0.000 0.000 0.259 93 M C 2.050 178.511 176.300 0.268 0.000 1.076 93 M CA 1.691 57.158 55.300 0.278 0.000 1.122 93 M CB -0.592 32.105 32.600 0.163 0.000 1.312 93 M HN -0.089 nan 8.290 nan 0.000 0.412 94 K N -0.362 120.138 120.400 0.167 0.000 2.286 94 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 94 K C 1.534 178.210 176.600 0.127 0.000 1.045 94 K CA 1.986 58.347 56.287 0.124 0.000 0.935 94 K CB -0.817 31.730 32.500 0.078 0.000 0.737 94 K HN 0.599 nan 8.250 nan 0.000 0.460 95 T N 0.188 114.840 114.554 0.164 0.000 2.545 95 T HA -0.158 4.192 4.350 -0.000 0.000 0.261 95 T C 1.433 176.243 174.700 0.184 0.000 1.097 95 T CA 1.606 63.796 62.100 0.151 0.000 1.189 95 T CB -0.691 68.287 68.868 0.182 0.000 0.863 95 T HN 0.295 nan 8.240 nan 0.000 0.405 96 F N 2.058 122.072 119.950 0.107 0.000 2.043 96 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 96 F C 2.360 178.188 175.800 0.046 0.000 1.121 96 F CA 1.153 59.210 58.000 0.094 0.000 1.199 96 F CB -0.894 38.182 39.000 0.126 0.000 0.968 96 F HN -0.085 nan 8.300 nan 0.000 0.478 97 V N 1.440 121.457 119.914 0.172 0.000 2.231 97 V HA -0.390 3.730 4.120 -0.000 0.000 0.250 97 V C 2.451 178.466 176.094 -0.133 0.000 1.058 97 V CA 2.546 64.854 62.300 0.014 0.000 1.022 97 V CB -0.833 31.062 31.823 0.120 0.000 0.640 97 V HN 0.454 nan 8.190 nan 0.000 0.445 98 I N -0.538 119.993 120.570 -0.064 0.000 2.315 98 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 98 I C 2.562 178.585 176.117 -0.157 0.000 1.117 98 I CA 1.714 62.956 61.300 -0.096 0.000 1.404 98 I CB -0.805 37.168 38.000 -0.046 0.000 1.071 98 I HN 0.449 nan 8.210 nan 0.000 0.419 99 H N 2.180 121.069 119.070 -0.301 0.000 2.357 99 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 99 H C 1.916 176.861 175.328 -0.638 0.000 1.108 99 H CA 1.905 57.696 56.048 -0.430 0.000 1.273 99 H CB -0.382 29.105 29.762 -0.458 0.000 1.367 99 H HN 0.355 nan 8.280 nan 0.000 0.498 100 I N -0.192 119.924 120.570 -0.757 0.000 3.059 100 I HA -0.089 4.081 4.170 -0.000 0.000 0.270 100 I C 2.565 178.344 176.117 -0.564 0.000 1.238 100 I CA 0.718 61.473 61.300 -0.908 0.000 1.478 100 I CB -0.220 37.369 38.000 -0.685 0.000 1.097 100 I HN 0.293 nan 8.210 nan 0.000 0.455 101 Q N 1.136 120.718 119.800 -0.362 0.000 2.137 101 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 101 Q C 1.925 177.794 176.000 -0.217 0.000 0.960 101 Q CA 1.145 56.813 55.803 -0.225 0.000 0.847 101 Q CB 0.315 28.967 28.738 -0.144 0.000 0.915 101 Q HN 0.518 nan 8.270 nan 0.000 0.448 102 E N 0.297 120.353 120.200 -0.240 0.000 2.042 102 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 102 E C 1.650 178.107 176.600 -0.238 0.000 0.974 102 E CA 0.665 56.949 56.400 -0.193 0.000 0.806 102 E CB 0.053 29.662 29.700 -0.152 0.000 0.769 102 E HN 0.174 nan 8.360 nan 0.000 0.451 103 K N 1.214 121.385 120.400 -0.381 0.000 2.555 103 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 103 K C -0.037 176.294 176.600 -0.448 0.000 1.032 103 K CA -0.033 56.001 56.287 -0.422 0.000 1.004 103 K CB -0.471 31.646 32.500 -0.640 0.000 0.804 103 K HN 0.194 nan 8.250 nan 0.000 0.496 104 N N 0.673 119.114 118.700 -0.432 0.000 2.631 104 N HA -0.233 4.507 4.740 -0.000 0.000 0.303 104 N C -0.310 175.168 175.510 -0.052 0.000 1.241 104 N CA -0.182 52.724 53.050 -0.240 0.000 0.725 104 N CB -0.331 38.097 38.487 -0.099 0.000 0.989 104 N HN 0.152 nan 8.380 nan 0.000 0.548 105 F N 1.282 121.169 119.950 -0.105 0.000 2.506 105 F HA 0.113 4.640 4.527 -0.000 0.000 0.215 105 F C 1.944 177.717 175.800 -0.045 0.000 1.168 105 F CA -0.091 57.861 58.000 -0.080 0.000 0.942 105 F CB -0.067 38.858 39.000 -0.124 0.000 1.083 105 F HN 0.464 nan 8.300 nan 0.000 0.661 106 Q N -1.447 118.477 119.800 0.207 0.000 1.617 106 Q HA 0.061 4.401 4.340 -0.000 0.000 0.139 106 Q C -0.894 175.161 176.000 0.092 0.000 0.662 106 Q CA 0.487 56.355 55.803 0.108 0.000 0.642 106 Q CB 0.198 28.997 28.738 0.101 0.000 1.060 106 Q HN 0.320 nan 8.270 nan 0.000 0.337 107 T N 0.271 114.886 114.554 0.102 0.000 2.841 107 T HA 0.795 5.145 4.350 -0.000 0.000 0.285 107 T C -0.475 174.273 174.700 0.079 0.000 0.991 107 T CA -0.164 61.982 62.100 0.076 0.000 0.966 107 T CB 1.531 70.442 68.868 0.072 0.000 0.962 107 T HN 0.294 nan 8.240 nan 0.000 0.438 108 G N 2.924 111.789 108.800 0.108 0.000 2.728 108 G HA2 0.620 4.580 3.960 -0.000 0.000 0.296 108 G HA3 0.620 4.580 3.960 -0.000 0.000 0.296 108 G C -0.556 174.524 174.900 0.299 0.000 1.401 108 G CA -0.536 44.684 45.100 0.201 0.000 1.007 108 G HN 0.745 nan 8.290 nan 0.000 0.527 109 I N 2.073 122.739 120.570 0.160 0.000 2.365 109 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 109 I C -0.788 175.329 176.117 -0.001 0.000 1.004 109 I CA -0.610 60.664 61.300 -0.044 0.000 1.311 109 I CB 1.389 39.182 38.000 -0.346 0.000 1.401 109 I HN 0.299 nan 8.210 nan 0.000 0.491 110 F N 7.115 126.928 119.950 -0.228 0.000 2.460 110 F HA 0.455 4.982 4.527 0.000 0.000 0.341 110 F C -0.493 175.074 175.800 -0.387 0.000 1.130 110 F CA -1.042 56.715 58.000 -0.405 0.000 0.962 110 F CB 1.407 40.123 39.000 -0.473 0.000 1.171 110 F HN -0.011 nan 8.300 nan 0.000 0.436 111 V N 8.413 128.290 119.914 -0.063 0.000 2.304 111 V HA 0.122 4.242 4.120 -0.000 0.000 0.262 111 V C -0.311 175.772 176.094 -0.019 0.000 1.061 111 V CA -0.633 61.490 62.300 -0.296 0.000 0.872 111 V CB -0.725 30.548 31.823 -0.916 0.000 1.077 111 V HN 0.573 nan 8.190 nan 0.000 0.480 112 Y N 2.835 123.141 120.300 0.010 0.000 2.289 112 Y HA 0.514 5.064 4.550 -0.000 0.000 0.332 112 Y C 1.056 176.957 175.900 0.002 0.000 1.324 112 Y CA -1.056 57.028 58.100 -0.026 0.000 1.478 112 Y CB 0.536 38.885 38.460 -0.185 0.000 1.378 112 Y HN 0.449 nan 8.280 nan 0.000 0.558 113 Q N -0.380 119.657 119.800 0.395 0.000 2.525 113 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 113 Q C 0.803 176.946 176.000 0.238 0.000 0.947 113 Q CA 0.820 56.782 55.803 0.265 0.000 0.881 113 Q CB 0.199 29.037 28.738 0.167 0.000 1.049 113 Q HN 0.833 nan 8.270 nan 0.000 0.600 114 N N 0.442 119.197 118.700 0.092 0.000 2.197 114 N HA 0.050 4.790 4.740 -0.000 0.000 0.201 114 N C -0.823 174.566 175.510 -0.201 0.000 1.148 114 N CA 0.010 53.055 53.050 -0.009 0.000 0.883 114 N CB 0.781 39.260 38.487 -0.012 0.000 1.012 114 N HN 0.288 nan 8.380 nan 0.000 0.507 115 N N -0.681 117.737 118.700 -0.470 0.000 3.891 115 N HA -0.017 4.723 4.740 -0.000 0.000 0.244 115 N C -1.924 173.163 175.510 -0.705 0.000 1.239 115 N CA -0.426 52.141 53.050 -0.805 0.000 0.697 115 N CB 0.218 38.464 38.487 -0.402 0.000 1.611 115 N HN -0.158 nan 8.380 nan 0.000 0.358 116 I N 0.181 120.403 120.570 -0.580 0.000 2.894 116 I HA 0.270 4.440 4.170 -0.000 0.000 0.302 116 I C 0.035 176.015 176.117 -0.229 0.000 1.188 116 I CA -0.727 60.354 61.300 -0.366 0.000 1.014 116 I CB 2.298 40.080 38.000 -0.363 0.000 1.242 116 I HN 0.541 nan 8.210 nan 0.000 0.430 117 T N 5.410 119.871 114.554 -0.155 0.000 2.908 117 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 117 T C -1.896 172.754 174.700 -0.083 0.000 1.019 117 T CA -0.387 61.654 62.100 -0.099 0.000 1.152 117 T CB 0.534 69.365 68.868 -0.062 0.000 0.966 117 T HN 0.391 nan 8.240 nan 0.000 0.540 118 P HA -0.007 nan 4.420 nan 0.000 0.228 118 P C 1.011 178.292 177.300 -0.032 0.000 1.151 118 P CA 0.615 63.685 63.100 -0.050 0.000 0.770 118 P CB 0.237 31.911 31.700 -0.043 0.000 0.786 119 S N -1.034 114.648 115.700 -0.029 0.000 2.475 119 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 119 S C 1.977 176.573 174.600 -0.007 0.000 1.042 119 S CA 0.545 58.737 58.200 -0.014 0.000 0.935 119 S CB -0.721 62.473 63.200 -0.010 0.000 0.801 119 S HN 0.103 nan 8.310 nan 0.000 0.509 120 A N 2.640 125.449 122.820 -0.019 0.000 1.858 120 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 120 A C 2.130 179.715 177.584 0.000 0.000 1.190 120 A CA 1.518 53.548 52.037 -0.010 0.000 0.617 120 A CB -0.816 18.158 19.000 -0.044 0.000 0.827 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 M N -0.311 119.276 119.600 -0.022 0.000 2.346 121 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 121 M C 0.809 177.122 176.300 0.023 0.000 1.064 121 M CA 0.951 56.251 55.300 -0.000 0.000 1.083 121 M CB -0.299 32.292 32.600 -0.014 0.000 1.399 121 M HN 0.116 nan 8.290 nan 0.000 0.435 122 K N 1.120 121.529 120.400 0.016 0.000 2.668 122 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 122 K C 0.795 177.414 176.600 0.032 0.000 1.016 122 K CA 0.636 56.935 56.287 0.021 0.000 1.131 122 K CB -0.337 32.170 32.500 0.012 0.000 0.891 122 K HN 0.477 nan 8.250 nan 0.000 0.499 123 L N -1.700 119.552 121.223 0.048 0.000 3.217 123 L HA 0.100 4.440 4.340 -0.000 0.000 0.288 123 L C 1.481 178.399 176.870 0.081 0.000 1.202 123 L CA -0.088 54.788 54.840 0.061 0.000 1.027 123 L CB 0.354 42.455 42.059 0.071 0.000 1.427 123 L HN -0.235 nan 8.230 nan 0.000 0.600 124 V N 1.282 121.247 119.914 0.086 0.000 2.346 124 V HA -0.041 4.079 4.120 -0.000 0.000 0.244 124 V C -0.482 175.659 176.094 0.079 0.000 1.037 124 V CA 1.576 63.940 62.300 0.106 0.000 1.029 124 V CB -1.050 30.840 31.823 0.112 0.000 0.663 124 V HN 0.345 nan 8.190 nan 0.000 0.454 125 P HA 0.032 nan 4.420 nan 0.000 0.258 125 P C 0.951 178.274 177.300 0.037 0.000 1.403 125 P CA 0.915 64.043 63.100 0.046 0.000 0.826 125 P CB -0.021 31.702 31.700 0.040 0.000 1.414 126 S N -0.373 115.351 115.700 0.039 0.000 2.524 126 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 126 S C 1.077 175.689 174.600 0.020 0.000 0.986 126 S CA -0.371 57.846 58.200 0.028 0.000 0.911 126 S CB -0.783 62.434 63.200 0.030 0.000 0.805 126 S HN 0.309 nan 8.310 nan 0.000 0.501 127 I N -0.035 120.547 120.570 0.021 0.000 2.934 127 I HA 0.538 4.708 4.170 -0.000 0.000 0.312 127 I C -3.060 173.060 176.117 0.005 0.000 1.342 127 I CA -2.433 58.870 61.300 0.005 0.000 0.946 127 I CB 1.297 39.291 38.000 -0.010 0.000 2.034 127 I HN -0.141 nan 8.210 nan 0.000 0.604 128 P HA 0.313 nan 4.420 nan 0.000 0.277 128 P C -1.500 175.805 177.300 0.008 0.000 1.240 128 P CA -0.789 62.320 63.100 0.014 0.000 0.798 128 P CB 0.649 32.360 31.700 0.018 0.000 0.979 129 P HA -0.124 nan 4.420 nan 0.000 0.213 129 P C 0.552 177.866 177.300 0.024 0.000 1.170 129 P CA 0.859 63.971 63.100 0.020 0.000 0.902 129 P CB -0.654 31.059 31.700 0.022 0.000 0.789 130 A N 0.829 123.660 122.820 0.018 0.000 2.632 130 A HA 0.184 4.504 4.320 -0.000 0.000 0.231 130 A C 0.608 178.213 177.584 0.034 0.000 1.027 130 A CA 1.131 53.182 52.037 0.023 0.000 0.759 130 A CB -0.712 18.284 19.000 -0.007 0.000 0.939 130 A HN 0.537 nan 8.150 nan 0.000 0.505 131 T N 0.351 114.936 114.554 0.051 0.000 2.886 131 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 131 T C -0.397 174.360 174.700 0.095 0.000 1.012 131 T CA -0.563 61.578 62.100 0.067 0.000 0.982 131 T CB 0.997 69.904 68.868 0.064 0.000 1.018 131 T HN 0.488 nan 8.240 nan 0.000 0.451 132 I N 1.669 122.315 120.570 0.126 0.000 2.460 132 I HA 0.500 4.670 4.170 -0.000 0.000 0.298 132 I C 0.075 176.302 176.117 0.184 0.000 0.989 132 I CA -0.865 60.551 61.300 0.194 0.000 1.173 132 I CB 1.795 39.959 38.000 0.275 0.000 1.338 132 I HN 0.666 nan 8.210 nan 0.000 0.456 133 E N 2.829 123.148 120.200 0.198 0.000 2.224 133 E HA 0.310 4.660 4.350 -0.000 0.000 0.265 133 E C -0.957 175.788 176.600 0.241 0.000 0.878 133 E CA -0.587 55.939 56.400 0.211 0.000 0.759 133 E CB 2.380 32.191 29.700 0.184 0.000 1.164 133 E HN 0.520 nan 8.360 nan 0.000 0.414 134 T N 2.448 117.170 114.554 0.279 0.000 2.829 134 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 134 T C -1.193 173.716 174.700 0.349 0.000 0.990 134 T CA -0.326 61.907 62.100 0.221 0.000 1.028 134 T CB 0.250 69.203 68.868 0.142 0.000 0.951 134 T HN 0.216 nan 8.240 nan 0.000 0.460 135 F N 3.844 123.572 119.950 -0.371 0.000 2.578 135 F HA 0.463 4.990 4.527 0.000 0.000 0.311 135 F C 0.317 175.576 175.800 -0.901 0.000 1.094 135 F CA -1.510 56.214 58.000 -0.460 0.000 0.923 135 F CB 1.897 40.713 39.000 -0.307 0.000 1.230 135 F HN 0.558 nan 8.300 nan 0.000 0.450 136 N N 1.619 119.921 118.700 -0.664 0.000 2.408 136 N HA 0.125 4.865 4.740 -0.000 0.000 0.260 136 N C 0.573 175.931 175.510 -0.253 0.000 1.242 136 N CA 0.084 52.732 53.050 -0.670 0.000 0.959 136 N CB 1.166 39.578 38.487 -0.125 0.000 1.201 136 N HN 0.764 nan 8.380 nan 0.000 0.511 137 E N 0.828 120.970 120.200 -0.096 0.000 2.075 137 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 137 E C 1.511 178.117 176.600 0.010 0.000 0.969 137 E CA 0.755 57.144 56.400 -0.018 0.000 0.815 137 E CB -0.201 29.532 29.700 0.056 0.000 0.776 137 E HN 0.717 nan 8.360 nan 0.000 0.457 138 A N 1.433 124.269 122.820 0.027 0.000 2.131 138 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 138 A C 2.222 179.803 177.584 -0.006 0.000 1.158 138 A CA 1.463 53.512 52.037 0.021 0.000 0.665 138 A CB -0.438 18.581 19.000 0.031 0.000 0.795 138 A HN 0.260 nan 8.150 nan 0.000 0.460 139 A N -0.914 121.891 122.820 -0.024 0.000 2.169 139 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 139 A C 1.691 179.258 177.584 -0.028 0.000 1.153 139 A CA 0.885 52.893 52.037 -0.048 0.000 0.756 139 A CB -0.227 18.715 19.000 -0.097 0.000 0.813 139 A HN 0.473 nan 8.150 nan 0.000 0.471 140 L N -1.164 120.055 121.223 -0.006 0.000 2.731 140 L HA 0.090 4.430 4.340 -0.000 0.000 0.240 140 L C 1.704 178.560 176.870 -0.023 0.000 1.120 140 L CA -0.036 54.812 54.840 0.013 0.000 0.913 140 L CB 0.089 42.171 42.059 0.038 0.000 1.213 140 L HN 0.087 nan 8.230 nan 0.000 0.515 141 V N 0.197 120.094 119.914 -0.028 0.000 2.439 141 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 141 V C 1.045 177.081 176.094 -0.097 0.000 1.074 141 V CA 1.168 63.436 62.300 -0.053 0.000 1.076 141 V CB -0.384 31.421 31.823 -0.031 0.000 0.664 141 V HN 0.180 nan 8.190 nan 0.000 0.461 142 V N 0.391 120.255 119.914 -0.083 0.000 2.540 142 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 142 V C -0.330 175.701 176.094 -0.104 0.000 1.035 142 V CA -0.855 61.380 62.300 -0.108 0.000 0.873 142 V CB 1.835 33.611 31.823 -0.078 0.000 0.992 142 V HN 0.383 nan 8.190 nan 0.000 0.428 143 N N 3.739 122.337 118.700 -0.171 0.000 2.401 143 N HA 0.220 4.960 4.740 -0.000 0.000 0.255 143 N C 1.099 176.545 175.510 -0.106 0.000 1.110 143 N CA -0.287 52.677 53.050 -0.144 0.000 0.949 143 N CB 0.755 39.069 38.487 -0.288 0.000 1.110 143 N HN 0.698 nan 8.380 nan 0.000 0.490 144 I N 1.207 121.719 120.570 -0.096 0.000 2.226 144 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 144 I C 1.929 178.010 176.117 -0.061 0.000 1.100 144 I CA 1.455 62.708 61.300 -0.079 0.000 1.374 144 I CB -1.152 36.775 38.000 -0.122 0.000 1.057 144 I HN 0.491 nan 8.210 nan 0.000 0.413 145 T N -1.136 113.295 114.554 -0.204 0.000 2.896 145 T HA -0.277 4.073 4.350 -0.000 0.000 0.270 145 T C 1.512 176.214 174.700 0.003 0.000 1.104 145 T CA 2.065 64.039 62.100 -0.210 0.000 1.115 145 T CB -0.962 67.600 68.868 -0.510 0.000 0.843 145 T HN 0.554 nan 8.240 nan 0.000 0.523 146 H N -0.673 118.339 119.070 -0.096 0.000 2.551 146 H HA 0.302 4.858 4.556 -0.000 0.000 0.266 146 H C 0.716 176.034 175.328 -0.016 0.000 0.964 146 H CA -0.112 55.907 56.048 -0.048 0.000 1.180 146 H CB -0.436 29.301 29.762 -0.042 0.000 1.408 146 H HN 0.631 nan 8.280 nan 0.000 0.563 147 H N 0.520 119.611 119.070 0.034 0.000 2.815 147 H HA -0.028 4.528 4.556 -0.000 0.000 0.350 147 H C 1.572 176.896 175.328 -0.008 0.000 1.080 147 H CA 0.394 56.444 56.048 0.004 0.000 1.433 147 H CB 0.711 30.462 29.762 -0.017 0.000 1.432 147 H HN 0.252 nan 8.280 nan 0.000 0.592 148 E N 2.874 122.707 120.200 -0.611 0.000 2.055 148 E HA -0.252 4.098 4.350 -0.000 0.000 0.209 148 E C 1.849 178.372 176.600 -0.127 0.000 1.036 148 E CA 2.167 58.354 56.400 -0.355 0.000 0.849 148 E CB -0.072 29.365 29.700 -0.438 0.000 0.767 148 E HN 0.707 nan 8.360 nan 0.000 0.461 149 L N 0.547 121.774 121.223 0.007 0.000 2.353 149 L HA -0.066 4.274 4.340 -0.000 0.000 0.220 149 L C 0.465 177.400 176.870 0.108 0.000 1.133 149 L CA 0.074 54.986 54.840 0.121 0.000 0.798 149 L CB -0.117 42.069 42.059 0.211 0.000 0.922 149 L HN -0.011 nan 8.230 nan 0.000 0.445 150 V N 2.102 122.086 119.914 0.117 0.000 2.368 150 V HA 0.215 4.335 4.120 -0.000 0.000 0.266 150 V C -1.470 174.664 176.094 0.066 0.000 1.045 150 V CA -1.457 60.897 62.300 0.090 0.000 0.899 150 V CB 0.513 32.371 31.823 0.058 0.000 1.006 150 V HN 0.067 nan 8.190 nan 0.000 0.470 151 P HA 0.171 nan 4.420 nan 0.000 0.275 151 P C -0.729 176.621 177.300 0.084 0.000 1.270 151 P CA -0.669 62.447 63.100 0.028 0.000 0.791 151 P CB 1.008 32.684 31.700 -0.039 0.000 1.089 152 K N 0.410 120.812 120.400 0.004 0.000 2.276 152 K HA 0.239 4.559 4.320 -0.000 0.000 0.285 152 K C -0.397 176.199 176.600 -0.008 0.000 1.062 152 K CA -0.076 56.234 56.287 0.038 0.000 0.918 152 K CB -0.125 32.364 32.500 -0.019 0.000 1.055 152 K HN 0.405 nan 8.250 nan 0.000 0.477 153 H N 2.660 121.704 119.070 -0.043 0.000 2.559 153 H HA 0.622 5.178 4.556 -0.000 0.000 0.343 153 H C -0.468 174.852 175.328 -0.013 0.000 1.209 153 H CA -0.561 55.465 56.048 -0.036 0.000 1.287 153 H CB 1.071 30.826 29.762 -0.011 0.000 1.650 153 H HN 0.458 nan 8.280 nan 0.000 0.567 154 I N 0.917 121.548 120.570 0.102 0.000 2.685 154 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 154 I C -0.306 175.874 176.117 0.105 0.000 1.292 154 I CA -0.658 60.693 61.300 0.084 0.000 1.050 154 I CB 2.063 40.075 38.000 0.021 0.000 1.301 154 I HN 0.363 nan 8.210 nan 0.000 0.425 155 R N 4.493 125.089 120.500 0.159 0.000 2.893 155 R HA 0.596 4.936 4.340 -0.000 0.000 0.279 155 R C -1.003 175.404 176.300 0.178 0.000 1.076 155 R CA 0.017 56.239 56.100 0.203 0.000 1.203 155 R CB 0.499 30.988 30.300 0.316 0.000 1.137 155 R HN 0.431 nan 8.270 nan 0.000 0.541 156 L N 0.676 122.001 121.223 0.170 0.000 2.516 156 L HA 0.238 4.578 4.340 -0.000 0.000 0.267 156 L C -0.323 176.560 176.870 0.022 0.000 0.957 156 L CA -0.873 54.002 54.840 0.058 0.000 0.860 156 L CB 2.168 44.268 42.059 0.067 0.000 1.265 156 L HN 0.783 nan 8.230 nan 0.000 0.403 157 S N 0.349 115.954 115.700 -0.158 0.000 2.558 157 S HA -0.065 4.405 4.470 -0.000 0.000 0.287 157 S C 1.322 175.896 174.600 -0.043 0.000 1.321 157 S CA 0.211 58.309 58.200 -0.170 0.000 1.048 157 S CB 1.386 64.405 63.200 -0.302 0.000 0.844 157 S HN 0.737 nan 8.310 nan 0.000 0.512 158 S N 1.332 117.033 115.700 0.002 0.000 2.461 158 S HA -0.189 4.281 4.470 -0.000 0.000 0.246 158 S C 1.100 175.695 174.600 -0.009 0.000 1.007 158 S CA 1.767 59.975 58.200 0.013 0.000 0.976 158 S CB -0.706 62.509 63.200 0.025 0.000 0.763 158 S HN 0.787 nan 8.310 nan 0.000 0.508 159 D N 0.718 121.099 120.400 -0.032 0.000 2.232 159 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 159 D C 1.938 178.217 176.300 -0.035 0.000 0.982 159 D CA 0.855 54.835 54.000 -0.034 0.000 0.892 159 D CB -0.660 40.111 40.800 -0.047 0.000 1.040 159 D HN 0.540 nan 8.370 nan 0.000 0.463 160 E N 1.178 121.349 120.200 -0.048 0.000 2.169 160 E HA -0.265 4.085 4.350 -0.000 0.000 0.202 160 E C 2.033 178.619 176.600 -0.024 0.000 1.016 160 E CA 1.318 57.698 56.400 -0.033 0.000 0.817 160 E CB -0.036 29.642 29.700 -0.037 0.000 0.736 160 E HN 0.215 nan 8.360 nan 0.000 0.462 161 K N 1.123 121.513 120.400 -0.018 0.000 1.980 161 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 161 K C 2.201 178.778 176.600 -0.039 0.000 1.043 161 K CA 1.053 57.325 56.287 -0.024 0.000 0.938 161 K CB -0.087 32.413 32.500 0.001 0.000 0.724 161 K HN -0.119 nan 8.250 nan 0.000 0.438 162 R N 0.371 120.858 120.500 -0.023 0.000 2.185 162 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 162 R C 2.179 178.464 176.300 -0.025 0.000 1.159 162 R CA 1.938 58.026 56.100 -0.020 0.000 0.988 162 R CB -0.122 30.171 30.300 -0.011 0.000 0.871 162 R HN 0.378 nan 8.270 nan 0.000 0.458 163 E N 0.293 120.475 120.200 -0.030 0.000 2.033 163 E HA -0.144 4.206 4.350 -0.000 0.000 0.189 163 E C 1.669 178.245 176.600 -0.040 0.000 0.979 163 E CA 0.765 57.150 56.400 -0.025 0.000 0.802 163 E CB -0.261 29.426 29.700 -0.022 0.000 0.763 163 E HN 0.156 nan 8.360 nan 0.000 0.449 164 L N 0.599 121.761 121.223 -0.101 0.000 1.971 164 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 164 L C 2.268 179.046 176.870 -0.154 0.000 1.072 164 L CA 1.943 56.643 54.840 -0.234 0.000 0.758 164 L CB -0.784 41.025 42.059 -0.415 0.000 0.889 164 L HN 0.314 nan 8.230 nan 0.000 0.433 165 L N -0.550 120.604 121.223 -0.114 0.000 1.997 165 L HA -0.318 4.022 4.340 -0.000 0.000 0.216 165 L C 2.678 179.552 176.870 0.008 0.000 1.074 165 L CA 2.151 56.959 54.840 -0.054 0.000 0.763 165 L CB -0.888 41.148 42.059 -0.038 0.000 0.890 165 L HN 0.403 nan 8.230 nan 0.000 0.434 166 K N 0.127 120.531 120.400 0.007 0.000 1.969 166 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 166 K C 2.244 178.871 176.600 0.044 0.000 1.048 166 K CA 1.333 57.631 56.287 0.019 0.000 0.948 166 K CB -0.078 32.426 32.500 0.006 0.000 0.726 166 K HN 0.051 nan 8.250 nan 0.000 0.442 167 R N -0.339 120.199 120.500 0.064 0.000 2.332 167 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 167 R C 1.206 177.547 176.300 0.069 0.000 1.160 167 R CA 1.290 57.433 56.100 0.073 0.000 1.020 167 R CB -0.511 29.860 30.300 0.118 0.000 0.859 167 R HN 0.483 nan 8.270 nan 0.000 0.478 168 Y N -0.716 119.541 120.300 -0.071 0.000 2.527 168 Y HA 0.260 4.810 4.550 -0.000 0.000 0.247 168 Y C 0.307 176.181 175.900 -0.043 0.000 1.138 168 Y CA -0.607 57.456 58.100 -0.060 0.000 1.228 168 Y CB 0.508 38.916 38.460 -0.086 0.000 1.252 168 Y HN -0.078 nan 8.280 nan 0.000 0.531 169 R N 0.416 120.968 120.500 0.085 0.000 3.531 169 R HA -0.178 4.162 4.340 -0.000 0.000 0.280 169 R C -1.097 175.232 176.300 0.049 0.000 1.130 169 R CA 0.372 56.497 56.100 0.043 0.000 0.757 169 R CB -2.528 27.784 30.300 0.019 0.000 1.218 169 R HN 0.219 nan 8.270 nan 0.000 0.454 170 L N 1.561 122.815 121.223 0.053 0.000 2.309 170 L HA 0.399 4.739 4.340 -0.000 0.000 0.282 170 L C 1.138 178.014 176.870 0.011 0.000 1.036 170 L CA -0.981 53.877 54.840 0.031 0.000 0.806 170 L CB 1.047 43.112 42.059 0.010 0.000 1.220 170 L HN -0.009 nan 8.230 nan 0.000 0.429 171 K N 1.906 122.312 120.400 0.010 0.000 2.386 171 K HA 0.143 4.463 4.320 -0.000 0.000 0.249 171 K C 0.552 177.152 176.600 0.000 0.000 1.055 171 K CA -0.426 55.864 56.287 0.006 0.000 0.930 171 K CB 0.889 33.394 32.500 0.008 0.000 1.230 171 K HN 0.537 nan 8.250 nan 0.000 0.507 172 E N 0.594 120.795 120.200 0.002 0.000 2.086 172 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 172 E C 1.174 177.776 176.600 0.004 0.000 0.975 172 E CA 0.605 57.005 56.400 -0.000 0.000 0.813 172 E CB 0.170 29.872 29.700 0.004 0.000 0.768 172 E HN 0.609 nan 8.360 nan 0.000 0.457 173 S N 0.373 116.077 115.700 0.007 0.000 2.894 173 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 173 S C 1.113 175.720 174.600 0.011 0.000 0.971 173 S CA 0.284 58.490 58.200 0.010 0.000 1.005 173 S CB -0.012 63.194 63.200 0.011 0.000 0.799 173 S HN 0.253 nan 8.310 nan 0.000 0.527 174 Q N -0.289 119.517 119.800 0.009 0.000 2.245 174 Q HA 0.375 4.715 4.340 -0.000 0.000 0.236 174 Q C -0.120 175.886 176.000 0.010 0.000 0.842 174 Q CA -0.096 55.715 55.803 0.013 0.000 0.945 174 Q CB 0.486 29.233 28.738 0.015 0.000 1.122 174 Q HN 0.524 nan 8.270 nan 0.000 0.506 175 L N 2.228 123.453 121.223 0.003 0.000 2.395 175 L HA 0.289 4.629 4.340 -0.000 0.000 0.269 175 L C -2.178 174.703 176.870 0.020 0.000 1.133 175 L CA -1.928 52.913 54.840 0.001 0.000 0.812 175 L CB 0.404 42.457 42.059 -0.009 0.000 1.125 175 L HN -0.204 nan 8.230 nan 0.000 0.452 176 P HA 0.127 nan 4.420 nan 0.000 0.270 176 P C -0.981 176.340 177.300 0.036 0.000 1.242 176 P CA 0.015 63.137 63.100 0.037 0.000 0.768 176 P CB 0.412 32.140 31.700 0.047 0.000 0.820 177 R N 3.062 123.581 120.500 0.032 0.000 2.560 177 R HA 0.639 4.979 4.340 -0.000 0.000 0.270 177 R C 0.090 176.412 176.300 0.037 0.000 1.074 177 R CA -0.772 55.348 56.100 0.033 0.000 1.140 177 R CB 1.032 31.348 30.300 0.027 0.000 1.073 177 R HN 0.453 nan 8.270 nan 0.000 0.527 178 I N 0.567 121.161 120.570 0.041 0.000 2.647 178 I HA 0.119 4.289 4.170 -0.000 0.000 0.295 178 I C -0.565 175.571 176.117 0.033 0.000 1.078 178 I CA -0.976 60.350 61.300 0.044 0.000 1.048 178 I CB 2.202 40.241 38.000 0.065 0.000 1.239 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 Q N 5.899 125.712 119.800 0.023 0.000 2.274 179 Q HA 0.028 4.368 4.340 -0.000 0.000 0.280 179 Q C 0.786 176.792 176.000 0.011 0.000 1.047 179 Q CA 0.335 56.146 55.803 0.012 0.000 0.907 179 Q CB 0.915 29.654 28.738 0.001 0.000 1.171 179 Q HN 0.610 nan 8.270 nan 0.000 0.381 180 R N 2.523 123.031 120.500 0.012 0.000 2.200 180 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 180 R C 1.211 177.512 176.300 0.001 0.000 1.127 180 R CA 1.502 57.610 56.100 0.014 0.000 0.989 180 R CB 0.161 30.472 30.300 0.017 0.000 0.869 180 R HN 0.630 nan 8.270 nan 0.000 0.459 181 A N 0.137 122.951 122.820 -0.011 0.000 2.220 181 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 181 A C 0.234 177.790 177.584 -0.047 0.000 1.176 181 A CA -0.241 51.776 52.037 -0.033 0.000 0.834 181 A CB 0.001 18.981 19.000 -0.032 0.000 0.868 181 A HN 0.308 nan 8.150 nan 0.000 0.488 182 D N 0.696 121.077 120.400 -0.031 0.000 2.648 182 D HA -0.019 4.621 4.640 -0.000 0.000 0.229 182 D C -1.431 174.831 176.300 -0.063 0.000 1.119 182 D CA -0.772 53.205 54.000 -0.038 0.000 0.850 182 D CB 0.980 41.770 40.800 -0.017 0.000 1.169 182 D HN 0.031 nan 8.370 nan 0.000 0.489 183 P HA -0.210 nan 4.420 nan 0.000 0.206 183 P C 1.645 178.892 177.300 -0.089 0.000 1.142 183 P CA 0.861 63.899 63.100 -0.103 0.000 0.946 183 P CB 0.088 31.722 31.700 -0.110 0.000 0.777 184 V N -0.211 119.613 119.914 -0.150 0.000 2.363 184 V HA -0.350 3.770 4.120 -0.000 0.000 0.254 184 V C 2.413 178.436 176.094 -0.117 0.000 1.074 184 V CA 2.359 64.515 62.300 -0.241 0.000 1.069 184 V CB -1.937 29.553 31.823 -0.556 0.000 0.659 184 V HN 0.179 nan 8.190 nan 0.000 0.455 185 A N -0.429 122.345 122.820 -0.077 0.000 1.940 185 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 185 A C 2.199 179.810 177.584 0.046 0.000 1.176 185 A CA 1.992 54.027 52.037 -0.004 0.000 0.631 185 A CB -0.412 18.590 19.000 0.003 0.000 0.814 185 A HN 0.543 nan 8.150 nan 0.000 0.446 186 L N -2.734 118.515 121.223 0.042 0.000 2.068 186 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 186 L C 2.518 179.532 176.870 0.239 0.000 1.076 186 L CA 1.530 56.425 54.840 0.092 0.000 0.753 186 L CB -0.930 41.088 42.059 -0.068 0.000 0.910 186 L HN 0.512 nan 8.230 nan 0.000 0.439 187 Y N 1.414 121.760 120.300 0.076 0.000 2.062 187 Y HA -0.321 4.229 4.550 -0.000 0.000 0.273 187 Y C 2.185 178.135 175.900 0.083 0.000 1.206 187 Y CA 1.894 60.067 58.100 0.121 0.000 1.125 187 Y CB -0.281 38.191 38.460 0.021 0.000 0.951 187 Y HN 0.036 nan 8.280 nan 0.000 0.501 188 L N -0.126 121.238 121.223 0.235 0.000 2.627 188 L HA 0.158 4.498 4.340 -0.000 0.000 0.233 188 L C 1.421 178.313 176.870 0.037 0.000 1.144 188 L CA 0.505 55.404 54.840 0.099 0.000 0.892 188 L CB -0.743 41.396 42.059 0.133 0.000 1.039 188 L HN 0.533 nan 8.230 nan 0.000 0.442 189 G N 1.054 109.898 108.800 0.073 0.000 2.295 189 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 189 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 189 G C 0.207 175.137 174.900 0.049 0.000 1.055 189 G CA -0.175 44.962 45.100 0.063 0.000 0.922 189 G HN 0.248 nan 8.290 nan 0.000 0.503 190 L N -0.593 120.667 121.223 0.061 0.000 2.483 190 L HA 0.345 4.685 4.340 -0.000 0.000 0.275 190 L C 0.806 177.707 176.870 0.052 0.000 1.220 190 L CA 0.390 55.263 54.840 0.056 0.000 0.833 190 L CB 0.458 42.554 42.059 0.061 0.000 1.102 190 L HN 0.187 nan 8.230 nan 0.000 0.490 191 K N 2.976 123.406 120.400 0.050 0.000 2.541 191 K HA 0.265 4.585 4.320 -0.000 0.000 0.250 191 K C -0.781 175.846 176.600 0.045 0.000 0.950 191 K CA -1.019 55.296 56.287 0.046 0.000 0.805 191 K CB 2.212 34.739 32.500 0.045 0.000 1.166 191 K HN 0.467 nan 8.250 nan 0.000 0.430 192 R N 1.170 121.694 120.500 0.039 0.000 3.411 192 R HA -0.241 4.099 4.340 -0.000 0.000 0.241 192 R C 0.612 176.934 176.300 0.037 0.000 0.689 192 R CA 2.169 58.291 56.100 0.036 0.000 1.022 192 R CB -0.687 29.631 30.300 0.030 0.000 0.958 192 R HN 1.026 nan 8.270 nan 0.000 0.361 193 G N 2.757 111.579 108.800 0.038 0.000 2.697 193 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.200 193 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.200 193 G C -0.230 174.697 174.900 0.045 0.000 1.106 193 G CA -0.008 45.114 45.100 0.037 0.000 0.748 193 G HN 0.633 nan 8.290 nan 0.000 0.503 194 E N 0.579 120.812 120.200 0.055 0.000 2.415 194 E HA 0.409 4.759 4.350 -0.000 0.000 0.262 194 E C -0.184 176.458 176.600 0.071 0.000 1.038 194 E CA 0.284 56.726 56.400 0.070 0.000 0.921 194 E CB 1.656 31.406 29.700 0.082 0.000 0.950 194 E HN 0.223 nan 8.360 nan 0.000 0.438 195 V N 2.973 122.935 119.914 0.080 0.000 2.581 195 V HA 0.309 4.429 4.120 -0.000 0.000 0.303 195 V C 0.080 176.235 176.094 0.102 0.000 1.041 195 V CA -0.740 61.612 62.300 0.088 0.000 0.907 195 V CB 1.589 33.466 31.823 0.089 0.000 0.994 195 V HN 0.512 nan 8.190 nan 0.000 0.442 196 V N 1.534 121.502 119.914 0.090 0.000 2.881 196 V HA 0.722 4.842 4.120 -0.000 0.000 0.316 196 V C -0.480 175.591 176.094 -0.038 0.000 1.070 196 V CA -0.954 61.384 62.300 0.064 0.000 0.976 196 V CB 1.749 33.641 31.823 0.115 0.000 1.038 196 V HN 0.888 nan 8.190 nan 0.000 0.446 197 K N 3.109 123.424 120.400 -0.141 0.000 2.394 197 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 197 K C -1.230 175.123 176.600 -0.413 0.000 0.967 197 K CA -0.678 55.352 56.287 -0.428 0.000 0.855 197 K CB 1.224 33.490 32.500 -0.391 0.000 1.101 197 K HN 0.828 nan 8.250 nan 0.000 0.433 198 I N 6.156 126.419 120.570 -0.512 0.000 2.315 198 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 198 I C -0.251 175.618 176.117 -0.413 0.000 1.006 198 I CA -0.716 60.289 61.300 -0.492 0.000 1.265 198 I CB 1.173 38.873 38.000 -0.499 0.000 1.387 198 I HN 0.464 nan 8.210 nan 0.000 0.475 199 I N 7.397 127.784 120.570 -0.305 0.000 2.382 199 I HA 0.401 4.571 4.170 -0.000 0.000 0.285 199 I C -0.127 175.908 176.117 -0.136 0.000 1.007 199 I CA -0.545 60.620 61.300 -0.225 0.000 1.142 199 I CB 0.799 38.691 38.000 -0.179 0.000 1.289 199 I HN 0.635 nan 8.210 nan 0.000 0.453 200 R N 4.618 125.066 120.500 -0.086 0.000 2.803 200 R HA 0.655 4.995 4.340 -0.000 0.000 0.276 200 R C -0.800 175.509 176.300 0.015 0.000 0.978 200 R CA -1.227 54.857 56.100 -0.025 0.000 0.939 200 R CB 1.483 31.782 30.300 -0.002 0.000 1.179 200 R HN 0.136 nan 8.270 nan 0.000 0.472 201 K N 0.774 121.179 120.400 0.007 0.000 2.187 201 K HA 0.165 4.485 4.320 -0.000 0.000 0.247 201 K C -0.148 176.473 176.600 0.034 0.000 1.019 201 K CA -0.127 56.169 56.287 0.015 0.000 0.893 201 K CB 0.778 33.278 32.500 -0.000 0.000 1.025 201 K HN 0.679 nan 8.250 nan 0.000 0.500 202 S N -0.016 115.703 115.700 0.030 0.000 2.649 202 S HA 0.117 4.587 4.470 -0.000 0.000 0.274 202 S C 0.258 174.860 174.600 0.003 0.000 1.176 202 S CA -0.691 57.523 58.200 0.022 0.000 0.988 202 S CB 0.627 63.854 63.200 0.044 0.000 1.071 202 S HN 0.549 nan 8.310 nan 0.000 0.478 203 E N 2.473 122.668 120.200 -0.008 0.000 2.516 203 E HA -0.005 4.345 4.350 -0.000 0.000 0.199 203 E C 1.071 177.662 176.600 -0.016 0.000 1.069 203 E CA 1.069 57.462 56.400 -0.011 0.000 0.876 203 E CB 0.041 29.733 29.700 -0.013 0.000 0.843 203 E HN 0.473 nan 8.360 nan 0.000 0.530 204 T N -0.725 113.815 114.554 -0.023 0.000 3.018 204 T HA 0.040 4.390 4.350 -0.000 0.000 0.246 204 T C 1.644 176.334 174.700 -0.017 0.000 1.026 204 T CA 0.837 62.920 62.100 -0.028 0.000 1.081 204 T CB 0.134 68.970 68.868 -0.054 0.000 0.970 204 T HN 0.299 nan 8.240 nan 0.000 0.475 205 S N -1.364 114.333 115.700 -0.005 0.000 2.649 205 S HA 0.541 5.011 4.470 -0.000 0.000 0.246 205 S C 1.591 176.207 174.600 0.026 0.000 1.057 205 S CA 0.868 59.077 58.200 0.015 0.000 1.051 205 S CB 0.669 63.889 63.200 0.033 0.000 1.018 205 S HN 0.822 nan 8.310 nan 0.000 0.569 206 G N 1.932 110.746 108.800 0.024 0.000 3.211 206 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.206 206 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.206 206 G C -0.111 174.809 174.900 0.032 0.000 1.418 206 G CA -0.295 44.819 45.100 0.022 0.000 0.958 206 G HN 0.583 nan 8.290 nan 0.000 0.567 207 R N -0.362 120.169 120.500 0.052 0.000 2.515 207 R HA 0.535 4.875 4.340 -0.000 0.000 0.291 207 R C -1.815 174.554 176.300 0.115 0.000 1.046 207 R CA -0.628 55.506 56.100 0.055 0.000 0.914 207 R CB 2.169 32.480 30.300 0.019 0.000 1.191 207 R HN 0.346 nan 8.270 nan 0.000 0.435 208 Y N 1.480 121.763 120.300 -0.029 0.000 2.377 208 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 208 Y C -1.148 174.720 175.900 -0.054 0.000 1.011 208 Y CA -1.069 57.016 58.100 -0.025 0.000 1.093 208 Y CB 1.922 40.370 38.460 -0.020 0.000 1.201 208 Y HN 0.702 nan 8.280 nan 0.000 0.455 209 A N 4.457 126.816 122.820 -0.770 0.000 2.273 209 A HA 0.637 4.957 4.320 -0.000 0.000 0.315 209 A C -0.712 176.278 177.584 -0.991 0.000 1.256 209 A CA -0.378 51.233 52.037 -0.710 0.000 0.851 209 A CB 0.620 19.404 19.000 -0.360 0.000 1.172 209 A HN 0.671 nan 8.150 nan 0.000 0.508 210 S N 1.515 116.722 115.700 -0.821 0.000 2.648 210 S HA 0.845 5.315 4.470 -0.000 0.000 0.305 210 S C -1.340 172.897 174.600 -0.605 0.000 1.094 210 S CA -0.341 57.539 58.200 -0.534 0.000 0.983 210 S CB 0.680 63.723 63.200 -0.261 0.000 1.101 210 S HN 0.488 nan 8.310 nan 0.000 0.514 211 Y N 0.983 121.171 120.300 -0.187 0.000 2.446 211 Y HA 0.641 5.191 4.550 -0.000 0.000 0.345 211 Y C 0.481 176.326 175.900 -0.091 0.000 0.984 211 Y CA -0.870 57.141 58.100 -0.148 0.000 1.058 211 Y CB 1.600 39.953 38.460 -0.178 0.000 1.220 211 Y HN 0.420 nan 8.280 nan 0.000 0.455 212 R N 3.185 123.720 120.500 0.058 0.000 2.502 212 R HA 0.422 4.762 4.340 -0.000 0.000 0.298 212 R C -0.912 175.427 176.300 0.065 0.000 1.018 212 R CA -0.604 55.526 56.100 0.051 0.000 0.899 212 R CB 2.550 32.871 30.300 0.034 0.000 1.181 212 R HN 0.809 nan 8.270 nan 0.000 0.444 213 I N 0.883 121.486 120.570 0.056 0.000 3.276 213 I HA 0.219 4.389 4.170 -0.000 0.000 0.306 213 I C -0.173 175.973 176.117 0.049 0.000 1.060 213 I CA -0.338 60.992 61.300 0.051 0.000 1.133 213 I CB 1.296 39.317 38.000 0.035 0.000 1.473 213 I HN 0.552 nan 8.210 nan 0.000 0.649 214 C N 5.315 124.642 119.300 0.046 0.000 2.376 214 C HA 0.553 5.013 4.460 -0.000 0.000 0.335 214 C C 0.298 175.308 174.990 0.033 0.000 1.229 214 C CA -0.791 58.253 59.018 0.043 0.000 1.867 214 C CB 0.918 28.686 27.740 0.047 0.000 2.319 214 C HN 0.679 nan 8.230 nan 0.000 0.515 215 M N 0.000 119.617 119.600 0.029 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.314 55.300 0.023 0.000 0.988 215 M CB 0.000 32.612 32.600 0.020 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411