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 3jtl_1_G DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.377 177.584 -0.346 0.000 1.274 7 A CA 0.000 51.881 52.037 -0.260 0.000 0.836 7 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 8 Y N 1.065 121.333 120.300 -0.053 0.000 2.756 8 Y HA 0.231 4.781 4.550 0.000 0.000 0.300 8 Y C 0.818 176.728 175.900 0.017 0.000 1.113 8 Y CA 0.178 58.283 58.100 0.008 0.000 1.291 8 Y CB 0.652 39.157 38.460 0.075 0.000 1.175 8 Y HN 0.653 nan 8.280 nan 0.000 0.534 9 D N -1.558 118.875 120.400 0.056 0.000 2.623 9 D HA 0.150 4.790 4.640 0.000 0.000 0.252 9 D C 1.176 177.519 176.300 0.071 0.000 1.294 9 D CA -0.062 53.965 54.000 0.044 0.000 0.824 9 D CB 0.272 41.039 40.800 -0.055 0.000 1.070 9 D HN 0.045 nan 8.370 nan 0.000 0.487 10 R N 0.298 120.825 120.500 0.044 0.000 2.365 10 R HA 0.527 4.867 4.340 0.000 0.000 0.223 10 R C -0.115 176.201 176.300 0.026 0.000 0.899 10 R CA 0.160 56.283 56.100 0.038 0.000 1.059 10 R CB 0.966 31.270 30.300 0.006 0.000 1.086 10 R HN 0.237 nan 8.270 nan 0.000 0.522 11 A N -0.294 122.537 122.820 0.017 0.000 2.459 11 A HA 0.350 4.670 4.320 0.000 0.000 0.296 11 A C 0.161 177.728 177.584 -0.028 0.000 1.039 11 A CA -0.627 51.408 52.037 -0.003 0.000 0.698 11 A CB 0.783 19.779 19.000 -0.006 0.000 1.261 11 A HN 0.082 nan 8.150 nan 0.000 0.405 12 I N 2.367 122.913 120.570 -0.040 0.000 2.530 12 I HA -0.140 4.030 4.170 0.000 0.000 0.257 12 I C 2.171 178.204 176.117 -0.140 0.000 1.179 12 I CA 2.709 63.963 61.300 -0.077 0.000 1.440 12 I CB 0.072 38.041 38.000 -0.051 0.000 1.087 12 I HN 0.731 nan 8.210 nan 0.000 0.440 13 T N -2.934 111.549 114.554 -0.119 0.000 3.144 13 T HA 0.227 4.577 4.350 0.000 0.000 0.249 13 T C 0.435 175.042 174.700 -0.155 0.000 1.089 13 T CA -0.157 61.851 62.100 -0.154 0.000 0.989 13 T CB -0.624 68.187 68.868 -0.095 0.000 0.992 13 T HN -0.052 nan 8.240 nan 0.000 0.540 14 V N 2.419 122.252 119.914 -0.135 0.000 2.334 14 V HA 0.444 4.564 4.120 0.000 0.000 0.281 14 V C -0.520 175.541 176.094 -0.056 0.000 1.016 14 V CA -1.254 61.033 62.300 -0.023 0.000 0.832 14 V CB 0.304 32.171 31.823 0.073 0.000 0.999 14 V HN 0.338 nan 8.190 nan 0.000 0.439 15 F N 3.368 123.341 119.950 0.039 0.000 2.484 15 F HA 0.282 4.809 4.527 0.000 0.000 0.360 15 F C 1.398 177.195 175.800 -0.005 0.000 1.101 15 F CA 0.350 58.351 58.000 0.002 0.000 1.251 15 F CB 1.055 40.033 39.000 -0.036 0.000 1.132 15 F HN 0.622 nan 8.300 nan 0.000 0.570 16 S N 3.603 119.403 115.700 0.168 0.000 2.596 16 S HA 0.195 4.665 4.470 0.000 0.000 0.260 16 S C -1.838 172.651 174.600 -0.185 0.000 1.336 16 S CA -0.999 57.138 58.200 -0.104 0.000 0.993 16 S CB 0.814 64.117 63.200 0.172 0.000 0.923 16 S HN 0.406 nan 8.310 nan 0.000 0.567 17 P HA 0.018 nan 4.420 nan 0.000 0.222 17 P C 0.269 177.504 177.300 -0.108 0.000 1.147 17 P CA 0.981 63.949 63.100 -0.221 0.000 0.790 17 P CB -0.059 31.497 31.700 -0.239 0.000 0.780 18 D N -1.663 118.699 120.400 -0.063 0.000 2.340 18 D HA 0.158 4.798 4.640 0.000 0.000 0.220 18 D C 1.189 177.465 176.300 -0.040 0.000 1.039 18 D CA 0.635 54.614 54.000 -0.035 0.000 0.866 18 D CB -0.366 40.435 40.800 0.001 0.000 0.913 18 D HN 0.078 nan 8.370 nan 0.000 0.523 19 G N 1.465 110.252 108.800 -0.021 0.000 2.255 19 G HA2 -0.281 3.679 3.960 0.000 0.000 0.239 19 G HA3 -0.281 3.679 3.960 0.000 0.000 0.239 19 G C -0.042 174.946 174.900 0.148 0.000 1.083 19 G CA -0.518 44.589 45.100 0.011 0.000 0.826 19 G HN 0.249 nan 8.290 nan 0.000 0.493 20 R N -0.861 119.699 120.500 0.100 0.000 2.637 20 R HA 0.654 4.994 4.340 0.000 0.000 0.291 20 R C 0.037 176.215 176.300 -0.204 0.000 0.963 20 R CA -0.899 55.105 56.100 -0.161 0.000 0.901 20 R CB 1.490 31.457 30.300 -0.555 0.000 1.160 20 R HN 0.182 nan 8.270 nan 0.000 0.457 21 L N 3.884 124.924 121.223 -0.306 0.000 2.287 21 L HA 0.284 4.624 4.340 0.000 0.000 0.280 21 L C 0.355 177.032 176.870 -0.321 0.000 1.055 21 L CA -0.246 54.413 54.840 -0.303 0.000 0.863 21 L CB 0.440 42.308 42.059 -0.318 0.000 1.245 21 L HN 0.680 nan 8.230 nan 0.000 0.432 22 F N 0.666 120.467 119.950 -0.248 0.000 2.259 22 F HA -0.149 4.379 4.527 0.000 0.000 0.298 22 F C 2.432 177.836 175.800 -0.660 0.000 1.088 22 F CA 0.951 58.675 58.000 -0.460 0.000 1.358 22 F CB 0.075 38.784 39.000 -0.484 0.000 1.040 22 F HN 0.508 nan 8.300 nan 0.000 0.505 23 Q N 0.245 119.906 119.800 -0.232 0.000 2.170 23 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 23 Q C 2.158 178.116 176.000 -0.070 0.000 0.976 23 Q CA 1.323 57.044 55.803 -0.138 0.000 0.858 23 Q CB -0.428 28.289 28.738 -0.035 0.000 0.907 23 Q HN 0.268 nan 8.270 nan 0.000 0.433 24 V N 0.290 120.142 119.914 -0.103 0.000 2.358 24 V HA -0.215 3.905 4.120 0.000 0.000 0.246 24 V C 1.906 177.987 176.094 -0.021 0.000 1.047 24 V CA 2.009 64.280 62.300 -0.049 0.000 1.035 24 V CB -0.444 31.334 31.823 -0.075 0.000 0.658 24 V HN 0.405 nan 8.190 nan 0.000 0.452 25 E N -0.965 119.183 120.200 -0.086 0.000 2.153 25 E HA -0.198 4.152 4.350 0.000 0.000 0.194 25 E C 2.107 178.817 176.600 0.183 0.000 0.988 25 E CA 1.473 57.870 56.400 -0.005 0.000 0.811 25 E CB -0.192 29.457 29.700 -0.085 0.000 0.746 25 E HN 0.742 nan 8.360 nan 0.000 0.466 26 Y N 0.155 120.503 120.300 0.081 0.000 2.220 26 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 26 Y C 2.610 178.540 175.900 0.050 0.000 1.129 26 Y CA -0.013 58.132 58.100 0.074 0.000 1.161 26 Y CB -0.070 38.440 38.460 0.082 0.000 0.997 26 Y HN 0.088 nan 8.280 nan 0.000 0.522 27 A N 1.028 123.970 122.820 0.203 0.000 1.948 27 A HA -0.261 4.059 4.320 0.000 0.000 0.220 27 A C 2.101 179.746 177.584 0.103 0.000 1.177 27 A CA 1.799 53.911 52.037 0.125 0.000 0.636 27 A CB -0.653 18.402 19.000 0.093 0.000 0.815 27 A HN 0.427 nan 8.150 nan 0.000 0.449 28 R N -0.526 120.034 120.500 0.101 0.000 2.120 28 R HA -0.094 4.246 4.340 0.000 0.000 0.234 28 R C 1.835 178.182 176.300 0.078 0.000 1.123 28 R CA 1.192 57.339 56.100 0.079 0.000 0.975 28 R CB -0.212 30.129 30.300 0.069 0.000 0.866 28 R HN 0.515 nan 8.270 nan 0.000 0.446 29 E N 0.545 120.805 120.200 0.101 0.000 2.268 29 E HA -0.124 4.226 4.350 0.000 0.000 0.195 29 E C 1.895 178.524 176.600 0.047 0.000 0.995 29 E CA 1.017 57.461 56.400 0.073 0.000 0.836 29 E CB -0.034 29.711 29.700 0.074 0.000 0.763 29 E HN 0.352 nan 8.360 nan 0.000 0.491 30 A N 0.908 123.759 122.820 0.053 0.000 1.972 30 A HA -0.115 4.205 4.320 0.000 0.000 0.219 30 A C 2.524 180.125 177.584 0.029 0.000 1.169 30 A CA 1.016 53.075 52.037 0.037 0.000 0.635 30 A CB -0.438 18.589 19.000 0.045 0.000 0.810 30 A HN 0.130 nan 8.150 nan 0.000 0.446 31 V N 0.068 120.002 119.914 0.033 0.000 2.515 31 V HA -0.233 3.887 4.120 0.000 0.000 0.250 31 V C 2.209 178.309 176.094 0.010 0.000 1.058 31 V CA 2.177 64.490 62.300 0.020 0.000 1.064 31 V CB -0.623 31.214 31.823 0.023 0.000 0.675 31 V HN 0.545 nan 8.190 nan 0.000 0.461 32 K N 0.010 120.419 120.400 0.015 0.000 2.439 32 K HA -0.058 4.262 4.320 0.000 0.000 0.197 32 K C 1.851 178.451 176.600 0.001 0.000 1.041 32 K CA 0.642 56.933 56.287 0.008 0.000 0.970 32 K CB -0.060 32.448 32.500 0.014 0.000 0.773 32 K HN 0.459 nan 8.250 nan 0.000 0.479 33 K N 0.486 120.887 120.400 0.002 0.000 2.400 33 K HA 0.034 4.354 4.320 0.000 0.000 0.194 33 K C 1.017 177.613 176.600 -0.007 0.000 1.033 33 K CA 0.087 56.373 56.287 -0.002 0.000 1.021 33 K CB 0.461 32.961 32.500 -0.000 0.000 0.808 33 K HN 0.082 nan 8.250 nan 0.000 0.505 34 G N 1.601 110.396 108.800 -0.009 0.000 2.539 34 G HA2 0.113 4.073 3.960 0.000 0.000 0.258 34 G HA3 0.113 4.073 3.960 0.000 0.000 0.258 34 G C -0.052 174.835 174.900 -0.022 0.000 1.202 34 G CA -0.505 44.585 45.100 -0.016 0.000 0.851 34 G HN 0.176 nan 8.290 nan 0.000 0.556 35 S N 0.158 115.842 115.700 -0.027 0.000 2.579 35 S HA 0.314 4.784 4.470 0.000 0.000 0.275 35 S C 0.605 175.180 174.600 -0.041 0.000 1.345 35 S CA -0.283 57.898 58.200 -0.032 0.000 1.031 35 S CB 0.673 63.853 63.200 -0.033 0.000 0.892 35 S HN 0.612 nan 8.310 nan 0.000 0.529 36 T N 2.285 116.812 114.554 -0.044 0.000 2.926 36 T HA 0.567 4.917 4.350 0.000 0.000 0.307 36 T C 0.182 174.843 174.700 -0.065 0.000 1.059 36 T CA 0.245 62.313 62.100 -0.054 0.000 1.122 36 T CB 0.593 69.427 68.868 -0.057 0.000 0.972 36 T HN 1.167 nan 8.240 nan 0.000 0.545 37 A N 1.939 124.715 122.820 -0.073 0.000 2.594 37 A HA 0.782 5.102 4.320 0.000 0.000 0.295 37 A C -1.378 176.152 177.584 -0.090 0.000 1.071 37 A CA -1.005 50.983 52.037 -0.082 0.000 0.685 37 A CB 1.213 20.163 19.000 -0.084 0.000 1.285 37 A HN 0.866 nan 8.150 nan 0.000 0.405 38 L N -1.136 120.033 121.223 -0.090 0.000 2.415 38 L HA 1.067 5.408 4.340 0.000 0.000 0.256 38 L C -0.114 176.712 176.870 -0.074 0.000 1.010 38 L CA -0.326 54.459 54.840 -0.092 0.000 0.826 38 L CB 1.750 43.757 42.059 -0.086 0.000 1.405 38 L HN 1.219 nan 8.230 nan 0.000 0.410 39 G N 1.307 110.065 108.800 -0.070 0.000 2.612 39 G HA2 0.776 4.736 3.960 0.000 0.000 0.298 39 G HA3 0.776 4.736 3.960 0.000 0.000 0.298 39 G C -1.235 173.654 174.900 -0.019 0.000 1.336 39 G CA -0.715 44.370 45.100 -0.025 0.000 0.953 39 G HN 1.080 nan 8.290 nan 0.000 0.482 40 M N -0.075 119.555 119.600 0.050 0.000 2.470 40 M HA 0.636 5.116 4.480 0.000 0.000 0.285 40 M C -1.300 175.105 176.300 0.175 0.000 1.213 40 M CA -1.014 54.331 55.300 0.076 0.000 0.901 40 M CB 2.427 35.107 32.600 0.134 0.000 1.718 40 M HN 0.240 nan 8.290 nan 0.000 0.469 41 K N 1.888 122.378 120.400 0.150 0.000 2.185 41 K HA 0.655 4.975 4.320 0.000 0.000 0.271 41 K C -1.110 175.672 176.600 0.304 0.000 1.013 41 K CA -0.083 56.273 56.287 0.115 0.000 0.943 41 K CB 0.824 33.365 32.500 0.070 0.000 0.998 41 K HN 0.591 nan 8.250 nan 0.000 0.468 42 F N -0.858 119.160 119.950 0.113 0.000 2.980 42 F HA 0.631 5.158 4.527 0.000 0.000 0.335 42 F C -0.857 174.971 175.800 0.048 0.000 1.210 42 F CA -1.623 56.427 58.000 0.084 0.000 0.986 42 F CB 0.174 39.216 39.000 0.069 0.000 1.469 42 F HN 0.364 nan 8.300 nan 0.000 0.519 43 A N 1.196 124.253 122.820 0.395 0.000 2.496 43 A HA 0.216 4.536 4.320 0.000 0.000 0.278 43 A C 0.219 177.835 177.584 0.053 0.000 1.137 43 A CA 0.556 52.709 52.037 0.193 0.000 0.805 43 A CB -2.047 17.081 19.000 0.214 0.000 1.077 43 A HN 0.909 nan 8.150 nan 0.000 0.513 44 N N 0.316 118.966 118.700 -0.084 0.000 2.721 44 N HA -0.171 4.569 4.740 0.000 0.000 0.249 44 N C 0.244 175.572 175.510 -0.303 0.000 1.072 44 N CA 1.192 54.165 53.050 -0.128 0.000 0.710 44 N CB -0.756 37.715 38.487 -0.027 0.000 0.993 44 N HN 1.316 nan 8.380 nan 0.000 0.547 45 G N -1.838 106.557 108.800 -0.676 0.000 2.495 45 G HA2 0.611 4.571 3.960 0.000 0.000 0.294 45 G HA3 0.611 4.571 3.960 0.000 0.000 0.294 45 G C -1.843 172.358 174.900 -1.164 0.000 1.397 45 G CA -0.070 44.396 45.100 -1.057 0.000 0.790 45 G HN 0.406 nan 8.290 nan 0.000 0.486 46 V N -0.245 119.244 119.914 -0.709 0.000 3.012 46 V HA 0.834 4.954 4.120 0.000 0.000 0.307 46 V C -1.546 174.606 176.094 0.097 0.000 1.166 46 V CA -0.562 61.605 62.300 -0.221 0.000 0.974 46 V CB 1.914 33.683 31.823 -0.091 0.000 1.040 46 V HN 1.611 nan 8.190 nan 0.000 0.428 47 L N 4.294 125.655 121.223 0.230 0.000 2.359 47 L HA 0.861 5.201 4.340 0.000 0.000 0.256 47 L C -1.541 175.392 176.870 0.104 0.000 1.026 47 L CA -0.749 54.211 54.840 0.200 0.000 0.828 47 L CB 1.959 44.131 42.059 0.188 0.000 1.406 47 L HN 0.564 nan 8.230 nan 0.000 0.413 48 L N 1.916 123.169 121.223 0.049 0.000 2.381 48 L HA 0.709 5.049 4.340 0.000 0.000 0.268 48 L C -0.914 175.900 176.870 -0.093 0.000 0.997 48 L CA -0.505 54.327 54.840 -0.013 0.000 0.818 48 L CB 2.254 44.311 42.059 -0.002 0.000 1.310 48 L HN 0.595 nan 8.230 nan 0.000 0.416 49 I N 1.367 121.875 120.570 -0.102 0.000 2.619 49 I HA 0.494 4.664 4.170 0.000 0.000 0.292 49 I C -0.665 175.389 176.117 -0.106 0.000 1.100 49 I CA -0.421 60.800 61.300 -0.132 0.000 1.043 49 I CB 2.350 40.263 38.000 -0.145 0.000 1.239 49 I HN 0.532 nan 8.210 nan 0.000 0.420 50 S N 3.404 119.044 115.700 -0.100 0.000 2.572 50 S HA 0.340 4.810 4.470 0.000 0.000 0.274 50 S C -1.347 173.210 174.600 -0.072 0.000 1.150 50 S CA -0.680 57.470 58.200 -0.083 0.000 0.944 50 S CB 1.811 64.963 63.200 -0.080 0.000 1.071 50 S HN 0.631 nan 8.310 nan 0.000 0.479 51 D N 2.374 122.736 120.400 -0.064 0.000 2.382 51 D HA 0.254 4.894 4.640 0.000 0.000 0.245 51 D C -0.498 175.776 176.300 -0.043 0.000 1.120 51 D CA 0.346 54.315 54.000 -0.052 0.000 0.890 51 D CB 0.688 41.459 40.800 -0.049 0.000 1.201 51 D HN 0.468 nan 8.370 nan 0.000 0.433 52 K N 3.132 123.511 120.400 -0.034 0.000 2.419 52 K HA 0.189 4.509 4.320 0.000 0.000 0.244 52 K C -0.314 176.274 176.600 -0.021 0.000 1.045 52 K CA -0.519 55.752 56.287 -0.027 0.000 1.004 52 K CB 0.913 33.400 32.500 -0.021 0.000 1.376 52 K HN 0.203 nan 8.250 nan 0.000 0.460 53 K N 2.526 122.913 120.400 -0.021 0.000 2.237 53 K HA 0.077 4.398 4.320 0.000 0.000 0.283 53 K C -0.113 176.479 176.600 -0.013 0.000 1.080 53 K CA -0.150 56.127 56.287 -0.017 0.000 0.965 53 K CB 0.432 32.922 32.500 -0.017 0.000 1.098 53 K HN 0.209 nan 8.250 nan 0.000 0.434 54 V N 4.243 124.150 119.914 -0.010 0.000 2.572 54 V HA 0.003 4.123 4.120 0.000 0.000 0.291 54 V C 1.284 177.374 176.094 -0.007 0.000 1.039 54 V CA 0.301 62.597 62.300 -0.008 0.000 1.055 54 V CB 0.880 32.700 31.823 -0.005 0.000 0.969 54 V HN 0.748 nan 8.190 nan 0.000 0.482 55 R N 2.468 122.964 120.500 -0.006 0.000 2.307 55 R HA 0.373 4.714 4.340 0.000 0.000 0.200 55 R C 0.368 176.665 176.300 -0.005 0.000 0.893 55 R CA 0.370 56.466 56.100 -0.006 0.000 1.042 55 R CB 0.777 31.073 30.300 -0.007 0.000 1.059 55 R HN 0.633 nan 8.270 nan 0.000 0.530 56 S N -0.473 115.225 115.700 -0.004 0.000 2.715 56 S HA 0.112 4.582 4.470 0.000 0.000 0.290 56 S C -0.218 174.381 174.600 -0.002 0.000 1.008 56 S CA -0.890 57.309 58.200 -0.003 0.000 0.850 56 S CB 0.818 64.016 63.200 -0.003 0.000 1.059 56 S HN 0.221 nan 8.310 nan 0.000 0.455 57 R N 2.327 122.826 120.500 -0.001 0.000 2.115 57 R HA 0.089 4.429 4.340 0.000 0.000 0.230 57 R C 1.670 177.969 176.300 -0.001 0.000 1.111 57 R CA 1.460 57.559 56.100 -0.001 0.000 0.976 57 R CB -0.534 29.766 30.300 -0.000 0.000 0.870 57 R HN 0.607 nan 8.270 nan 0.000 0.445 58 L N 1.240 122.462 121.223 -0.001 0.000 2.465 58 L HA 0.092 4.432 4.340 0.000 0.000 0.224 58 L C 0.964 177.833 176.870 -0.002 0.000 1.145 58 L CA 0.313 55.153 54.840 -0.001 0.000 0.834 58 L CB -0.210 41.848 42.059 -0.001 0.000 0.944 58 L HN 0.108 nan 8.230 nan 0.000 0.451 59 I N 0.305 120.873 120.570 -0.002 0.000 2.428 59 I HA 0.077 4.247 4.170 0.000 0.000 0.289 59 I C 0.508 176.624 176.117 -0.003 0.000 1.019 59 I CA -0.492 60.806 61.300 -0.003 0.000 1.351 59 I CB 1.010 39.008 38.000 -0.004 0.000 1.412 59 I HN 0.016 nan 8.210 nan 0.000 0.513 60 E N 6.112 126.310 120.200 -0.003 0.000 2.366 60 E HA -0.051 4.299 4.350 0.000 0.000 0.266 60 E C 0.731 177.329 176.600 -0.003 0.000 1.015 60 E CA -0.011 56.388 56.400 -0.002 0.000 0.906 60 E CB 1.125 30.824 29.700 -0.002 0.000 0.979 60 E HN 0.608 nan 8.360 nan 0.000 0.443 61 Q N 3.875 123.673 119.800 -0.002 0.000 2.083 61 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 61 Q C 0.755 176.752 176.000 -0.004 0.000 0.969 61 Q CA 1.303 57.105 55.803 -0.003 0.000 0.838 61 Q CB -0.047 28.691 28.738 0.000 0.000 0.900 61 Q HN 0.352 nan 8.270 nan 0.000 0.436 62 N N 1.552 120.250 118.700 -0.002 0.000 2.521 62 N HA -0.048 4.692 4.740 0.000 0.000 0.188 62 N C 0.667 176.173 175.510 -0.007 0.000 1.146 62 N CA 0.693 53.741 53.050 -0.004 0.000 0.893 62 N CB 0.034 38.521 38.487 -0.000 0.000 0.975 62 N HN 0.353 nan 8.380 nan 0.000 0.451 63 S N 0.551 116.246 115.700 -0.007 0.000 2.632 63 S HA 0.292 4.762 4.470 0.000 0.000 0.267 63 S C 0.413 175.005 174.600 -0.013 0.000 1.193 63 S CA -0.749 57.446 58.200 -0.009 0.000 1.003 63 S CB 0.276 63.472 63.200 -0.007 0.000 1.073 63 S HN 0.001 nan 8.310 nan 0.000 0.553 64 I N 2.467 123.029 120.570 -0.014 0.000 3.352 64 I HA -0.051 4.119 4.170 0.000 0.000 0.289 64 I C 1.049 177.153 176.117 -0.022 0.000 1.203 64 I CA 0.797 62.086 61.300 -0.018 0.000 1.454 64 I CB -1.162 36.828 38.000 -0.016 0.000 1.519 64 I HN 0.578 nan 8.210 nan 0.000 0.628 65 E N 6.555 126.739 120.200 -0.027 0.000 2.232 65 E HA 0.400 4.750 4.350 0.000 0.000 0.265 65 E C -0.119 176.454 176.600 -0.046 0.000 1.001 65 E CA -0.900 55.480 56.400 -0.033 0.000 0.870 65 E CB 1.354 31.036 29.700 -0.030 0.000 1.175 65 E HN 0.406 nan 8.360 nan 0.000 0.407 66 K N 0.560 120.926 120.400 -0.056 0.000 2.354 66 K HA 0.298 4.618 4.320 0.000 0.000 0.194 66 K C 0.361 176.906 176.600 -0.092 0.000 1.038 66 K CA -0.008 56.237 56.287 -0.069 0.000 1.052 66 K CB 0.336 32.795 32.500 -0.068 0.000 0.861 66 K HN 0.487 nan 8.250 nan 0.000 0.535 67 I N 2.870 123.383 120.570 -0.094 0.000 2.371 67 I HA 0.085 4.256 4.170 0.000 0.000 0.290 67 I C -0.189 175.851 176.117 -0.129 0.000 1.028 67 I CA -0.254 60.972 61.300 -0.123 0.000 1.345 67 I CB 0.932 38.860 38.000 -0.119 0.000 1.407 67 I HN -0.046 nan 8.210 nan 0.000 0.501 68 Q N 6.846 126.553 119.800 -0.156 0.000 2.337 68 Q HA 0.512 4.852 4.340 0.000 0.000 0.270 68 Q C -0.719 175.173 176.000 -0.179 0.000 1.043 68 Q CA -0.842 54.878 55.803 -0.138 0.000 0.794 68 Q CB 3.093 31.765 28.738 -0.109 0.000 1.281 68 Q HN 0.588 nan 8.270 nan 0.000 0.446 69 L N 3.155 124.272 121.223 -0.176 0.000 2.410 69 L HA 0.097 4.437 4.340 0.000 0.000 0.273 69 L C 1.268 178.081 176.870 -0.095 0.000 1.152 69 L CA -0.219 54.505 54.840 -0.193 0.000 0.855 69 L CB 0.336 42.297 42.059 -0.162 0.000 1.129 69 L HN 0.555 nan 8.230 nan 0.000 0.463 70 I N 0.800 121.340 120.570 -0.051 0.000 2.628 70 I HA 0.031 4.201 4.170 0.000 0.000 0.255 70 I C 0.742 176.873 176.117 0.024 0.000 1.119 70 I CA 0.995 62.308 61.300 0.022 0.000 1.448 70 I CB -0.783 37.285 38.000 0.114 0.000 1.133 70 I HN 0.727 nan 8.210 nan 0.000 0.438 71 D N -1.121 119.298 120.400 0.033 0.000 2.895 71 D HA 0.071 4.711 4.640 0.000 0.000 0.320 71 D C 0.268 176.562 176.300 -0.009 0.000 1.249 71 D CA -0.371 53.646 54.000 0.029 0.000 0.997 71 D CB 0.494 41.344 40.800 0.085 0.000 1.430 71 D HN -0.301 nan 8.370 nan 0.000 0.558 72 D N -1.419 118.924 120.400 -0.095 0.000 2.264 72 D HA -0.048 4.592 4.640 0.000 0.000 0.208 72 D C 0.553 176.688 176.300 -0.275 0.000 0.966 72 D CA 1.193 55.015 54.000 -0.297 0.000 0.864 72 D CB -0.062 40.396 40.800 -0.569 0.000 0.933 72 D HN 0.389 nan 8.370 nan 0.000 0.499 73 Y N -0.851 119.575 120.300 0.209 0.000 2.531 73 Y HA 0.318 4.868 4.550 0.000 0.000 0.249 73 Y C 0.024 176.143 175.900 0.366 0.000 1.168 73 Y CA -0.357 57.893 58.100 0.251 0.000 1.226 73 Y CB 1.140 39.672 38.460 0.121 0.000 1.177 73 Y HN -0.329 nan 8.280 nan 0.000 0.527 74 V N 0.394 120.560 119.914 0.419 0.000 2.733 74 V HA 0.831 4.951 4.120 0.000 0.000 0.306 74 V C -0.519 175.606 176.094 0.051 0.000 1.084 74 V CA -1.086 61.413 62.300 0.331 0.000 0.905 74 V CB 1.487 33.463 31.823 0.255 0.000 1.010 74 V HN 0.120 nan 8.190 nan 0.000 0.424 75 A N 3.289 126.080 122.820 -0.047 0.000 2.485 75 A HA 1.094 5.414 4.320 0.000 0.000 0.292 75 A C -0.585 176.905 177.584 -0.157 0.000 1.147 75 A CA -0.254 51.605 52.037 -0.296 0.000 0.750 75 A CB 2.146 20.687 19.000 -0.765 0.000 1.331 75 A HN 1.843 nan 8.150 nan 0.000 0.419 76 A N -0.310 122.356 122.820 -0.257 0.000 2.520 76 A HA 0.705 5.025 4.320 0.000 0.000 0.298 76 A C -0.879 176.530 177.584 -0.292 0.000 1.051 76 A CA -0.218 51.578 52.037 -0.401 0.000 0.690 76 A CB 1.200 19.796 19.000 -0.672 0.000 1.281 76 A HN 1.982 nan 8.150 nan 0.000 0.402 77 V N -0.076 119.675 119.914 -0.272 0.000 2.715 77 V HA 0.932 5.053 4.120 0.000 0.000 0.310 77 V C 0.190 176.167 176.094 -0.195 0.000 1.054 77 V CA -0.197 61.989 62.300 -0.191 0.000 0.928 77 V CB 1.286 33.027 31.823 -0.137 0.000 1.007 77 V HN 1.293 nan 8.190 nan 0.000 0.437 78 T N -0.628 113.841 114.554 -0.142 0.000 2.930 78 T HA 0.826 5.176 4.350 0.000 0.000 0.290 78 T C -0.355 174.299 174.700 -0.076 0.000 1.052 78 T CA -0.653 61.379 62.100 -0.113 0.000 1.017 78 T CB 1.845 70.654 68.868 -0.098 0.000 1.137 78 T HN 1.224 nan 8.240 nan 0.000 0.511 79 S N -0.402 115.266 115.700 -0.053 0.000 2.562 79 S HA 0.753 5.223 4.470 0.000 0.000 0.274 79 S C -0.161 174.430 174.600 -0.016 0.000 1.160 79 S CA 0.482 58.661 58.200 -0.035 0.000 0.933 79 S CB 0.701 63.878 63.200 -0.038 0.000 1.100 79 S HN 2.068 nan 8.310 nan 0.000 0.468 80 G N 2.862 111.658 108.800 -0.008 0.000 2.260 80 G HA2 0.091 4.051 3.960 0.000 0.000 0.250 80 G HA3 0.091 4.051 3.960 0.000 0.000 0.250 80 G C -1.560 173.346 174.900 0.010 0.000 1.340 80 G CA -0.701 44.403 45.100 0.008 0.000 1.056 80 G HN 0.962 nan 8.290 nan 0.000 0.471 81 L N 1.711 122.948 121.223 0.023 0.000 2.513 81 L HA 0.188 4.528 4.340 0.000 0.000 0.272 81 L C 2.344 179.226 176.870 0.020 0.000 1.187 81 L CA 0.151 55.005 54.840 0.022 0.000 0.895 81 L CB 0.993 43.072 42.059 0.032 0.000 1.147 81 L HN 0.774 nan 8.230 nan 0.000 0.483 82 V N 1.154 121.074 119.914 0.011 0.000 2.427 82 V HA -0.211 3.909 4.120 0.000 0.000 0.248 82 V C 2.260 178.363 176.094 0.014 0.000 1.051 82 V CA 1.568 63.871 62.300 0.005 0.000 1.048 82 V CB -0.951 30.871 31.823 -0.001 0.000 0.666 82 V HN 0.913 nan 8.190 nan 0.000 0.456 83 A N 1.050 123.883 122.820 0.021 0.000 1.902 83 A HA -0.227 4.094 4.320 0.000 0.000 0.217 83 A C 1.825 179.439 177.584 0.051 0.000 1.181 83 A CA 2.231 54.286 52.037 0.030 0.000 0.623 83 A CB -0.867 18.149 19.000 0.027 0.000 0.818 83 A HN 0.590 nan 8.150 nan 0.000 0.443 84 D N -0.172 120.269 120.400 0.068 0.000 2.194 84 D HA 0.126 4.766 4.640 0.000 0.000 0.204 84 D C 2.119 178.469 176.300 0.084 0.000 0.964 84 D CA 1.169 55.249 54.000 0.132 0.000 0.846 84 D CB -0.290 40.616 40.800 0.176 0.000 0.962 84 D HN 0.425 nan 8.370 nan 0.000 0.490 85 A N 0.771 123.612 122.820 0.036 0.000 1.877 85 A HA -0.191 4.129 4.320 0.000 0.000 0.216 85 A C 2.153 179.733 177.584 -0.007 0.000 1.186 85 A CA 1.453 53.487 52.037 -0.005 0.000 0.620 85 A CB -0.488 18.500 19.000 -0.020 0.000 0.822 85 A HN 0.093 nan 8.150 nan 0.000 0.443 86 R N -0.500 120.006 120.500 0.009 0.000 2.080 86 R HA -0.119 4.221 4.340 0.000 0.000 0.236 86 R C 1.961 178.277 176.300 0.027 0.000 1.137 86 R CA 1.891 57.998 56.100 0.011 0.000 0.943 86 R CB -0.480 29.830 30.300 0.016 0.000 0.846 86 R HN 0.298 nan 8.270 nan 0.000 0.431 87 V N 1.228 121.170 119.914 0.047 0.000 2.490 87 V HA -0.233 3.887 4.120 0.000 0.000 0.250 87 V C 2.235 178.354 176.094 0.042 0.000 1.061 87 V CA 1.515 63.856 62.300 0.069 0.000 1.064 87 V CB -0.289 31.605 31.823 0.118 0.000 0.670 87 V HN 0.354 nan 8.190 nan 0.000 0.461 88 L N -1.134 120.068 121.223 -0.034 0.000 2.095 88 L HA -0.076 4.264 4.340 0.000 0.000 0.204 88 L C 2.453 179.362 176.870 0.065 0.000 1.080 88 L CA 0.817 55.605 54.840 -0.087 0.000 0.759 88 L CB -0.464 41.469 42.059 -0.210 0.000 0.914 88 L HN 0.161 nan 8.230 nan 0.000 0.439 89 V N -0.081 119.852 119.914 0.032 0.000 2.332 89 V HA -0.323 3.797 4.120 0.000 0.000 0.248 89 V C 2.104 178.238 176.094 0.068 0.000 1.055 89 V CA 1.938 64.262 62.300 0.040 0.000 1.038 89 V CB -0.462 31.351 31.823 -0.016 0.000 0.651 89 V HN 0.469 nan 8.190 nan 0.000 0.450 90 D N -0.917 119.522 120.400 0.064 0.000 2.178 90 D HA -0.174 4.466 4.640 0.000 0.000 0.201 90 D C 1.933 178.281 176.300 0.081 0.000 0.980 90 D CA 1.333 55.369 54.000 0.059 0.000 0.842 90 D CB -0.074 40.757 40.800 0.051 0.000 0.948 90 D HN 0.512 nan 8.370 nan 0.000 0.472 91 F N 1.823 121.760 119.950 -0.021 0.000 2.146 91 F HA -0.088 4.439 4.527 0.000 0.000 0.298 91 F C 2.275 178.066 175.800 -0.015 0.000 1.096 91 F CA 1.338 59.322 58.000 -0.028 0.000 1.275 91 F CB -0.031 38.928 39.000 -0.067 0.000 1.008 91 F HN -0.115 nan 8.300 nan 0.000 0.480 92 A N 0.639 123.568 122.820 0.182 0.000 1.933 92 A HA -0.167 4.153 4.320 0.000 0.000 0.218 92 A C 2.315 179.895 177.584 -0.006 0.000 1.175 92 A CA 1.619 53.728 52.037 0.121 0.000 0.628 92 A CB -0.684 18.490 19.000 0.290 0.000 0.814 92 A HN 0.451 nan 8.150 nan 0.000 0.444 93 R N -0.903 119.596 120.500 -0.001 0.000 2.075 93 R HA 0.015 4.355 4.340 0.000 0.000 0.232 93 R C 1.942 178.199 176.300 -0.071 0.000 1.126 93 R CA 1.492 57.580 56.100 -0.019 0.000 0.963 93 R CB -0.389 29.907 30.300 -0.007 0.000 0.858 93 R HN 0.552 nan 8.270 nan 0.000 0.435 94 I N -0.061 120.432 120.570 -0.129 0.000 2.394 94 I HA -0.246 3.924 4.170 0.000 0.000 0.251 94 I C 2.446 178.428 176.117 -0.225 0.000 1.136 94 I CA 0.985 62.185 61.300 -0.167 0.000 1.425 94 I CB -0.112 37.770 38.000 -0.197 0.000 1.079 94 I HN 0.103 nan 8.210 nan 0.000 0.425 95 S N 0.097 115.597 115.700 -0.334 0.000 2.383 95 S HA -0.115 4.355 4.470 0.000 0.000 0.227 95 S C 2.229 176.742 174.600 -0.144 0.000 1.026 95 S CA 1.247 59.261 58.200 -0.311 0.000 0.981 95 S CB -0.171 62.781 63.200 -0.413 0.000 0.818 95 S HN 0.481 nan 8.310 nan 0.000 0.472 96 A N 1.227 123.989 122.820 -0.097 0.000 1.877 96 A HA -0.126 4.194 4.320 0.000 0.000 0.216 96 A C 2.145 179.718 177.584 -0.018 0.000 1.186 96 A CA 1.516 53.533 52.037 -0.034 0.000 0.620 96 A CB -0.769 18.233 19.000 0.002 0.000 0.822 96 A HN 0.478 nan 8.150 nan 0.000 0.443 97 Q N -0.389 119.391 119.800 -0.032 0.000 2.170 97 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 97 Q C 2.054 178.036 176.000 -0.030 0.000 0.976 97 Q CA 1.814 57.603 55.803 -0.022 0.000 0.858 97 Q CB -0.512 28.209 28.738 -0.030 0.000 0.907 97 Q HN 0.833 nan 8.270 nan 0.000 0.433 98 Q N 0.181 119.948 119.800 -0.056 0.000 2.119 98 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 98 Q C 1.929 177.912 176.000 -0.028 0.000 0.972 98 Q CA 1.147 56.916 55.803 -0.057 0.000 0.847 98 Q CB 0.040 28.729 28.738 -0.081 0.000 0.903 98 Q HN 0.426 nan 8.270 nan 0.000 0.433 99 E N 0.325 120.533 120.200 0.014 0.000 2.150 99 E HA -0.167 4.183 4.350 0.000 0.000 0.193 99 E C 1.509 178.189 176.600 0.134 0.000 0.985 99 E CA 0.752 57.221 56.400 0.115 0.000 0.814 99 E CB 0.237 30.008 29.700 0.118 0.000 0.752 99 E HN 0.205 nan 8.360 nan 0.000 0.466 100 K N -0.076 120.363 120.400 0.066 0.000 2.103 100 K HA -0.054 4.266 4.320 0.000 0.000 0.204 100 K C 2.066 178.684 176.600 0.029 0.000 1.052 100 K CA 0.849 57.175 56.287 0.065 0.000 0.945 100 K CB 0.199 32.729 32.500 0.051 0.000 0.722 100 K HN 0.038 nan 8.250 nan 0.000 0.443 101 V N 1.338 121.245 119.914 -0.010 0.000 2.548 101 V HA -0.184 3.936 4.120 0.000 0.000 0.249 101 V C 2.003 178.039 176.094 -0.098 0.000 1.055 101 V CA 1.906 64.181 62.300 -0.041 0.000 1.065 101 V CB -0.490 31.305 31.823 -0.047 0.000 0.681 101 V HN 0.371 nan 8.190 nan 0.000 0.462 102 T N -0.780 113.668 114.554 -0.177 0.000 2.851 102 T HA -0.093 4.257 4.350 0.000 0.000 0.262 102 T C 1.405 175.816 174.700 -0.482 0.000 1.043 102 T CA 1.573 63.421 62.100 -0.419 0.000 1.140 102 T CB -0.220 68.213 68.868 -0.726 0.000 0.872 102 T HN 0.583 nan 8.240 nan 0.000 0.446 103 Y N -0.314 119.978 120.300 -0.014 0.000 2.527 103 Y HA 0.490 5.040 4.550 0.000 0.000 0.247 103 Y C 1.795 177.690 175.900 -0.009 0.000 1.138 103 Y CA -0.456 57.637 58.100 -0.012 0.000 1.228 103 Y CB 0.318 38.769 38.460 -0.015 0.000 1.252 103 Y HN 0.258 nan 8.280 nan 0.000 0.531 104 G N 1.362 110.234 108.800 0.119 0.000 2.155 104 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 104 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 104 G C 0.025 174.969 174.900 0.074 0.000 0.983 104 G CA 0.492 45.637 45.100 0.076 0.000 0.676 104 G HN 0.791 nan 8.290 nan 0.000 0.528 105 S N -2.020 113.736 115.700 0.094 0.000 2.678 105 S HA 0.471 4.941 4.470 0.000 0.000 0.290 105 S C -0.918 173.708 174.600 0.043 0.000 1.047 105 S CA -0.604 57.627 58.200 0.053 0.000 0.851 105 S CB 1.282 64.491 63.200 0.015 0.000 1.058 105 S HN 1.113 nan 8.310 nan 0.000 0.451 106 L N 3.683 124.921 121.223 0.025 0.000 2.302 106 L HA 0.398 4.738 4.340 0.000 0.000 0.285 106 L C 0.731 177.582 176.870 -0.032 0.000 1.090 106 L CA -0.363 54.481 54.840 0.007 0.000 0.866 106 L CB 0.571 42.651 42.059 0.035 0.000 1.244 106 L HN 0.813 nan 8.230 nan 0.000 0.435 107 V N 3.126 122.997 119.914 -0.070 0.000 2.346 107 V HA -0.018 4.102 4.120 0.000 0.000 0.244 107 V C 0.850 176.906 176.094 -0.064 0.000 1.037 107 V CA 1.028 63.279 62.300 -0.082 0.000 1.029 107 V CB -0.348 31.402 31.823 -0.123 0.000 0.663 107 V HN 0.711 nan 8.190 nan 0.000 0.454 108 N N -0.510 118.147 118.700 -0.071 0.000 2.399 108 N HA 0.378 5.118 4.740 0.000 0.000 0.280 108 N C 0.378 175.855 175.510 -0.056 0.000 1.008 108 N CA -0.262 52.761 53.050 -0.045 0.000 0.894 108 N CB 1.897 40.352 38.487 -0.053 0.000 1.273 108 N HN 0.104 nan 8.380 nan 0.000 0.486 109 I N 1.811 122.371 120.570 -0.017 0.000 2.493 109 I HA -0.178 3.992 4.170 0.000 0.000 0.254 109 I C 2.033 177.990 176.117 -0.266 0.000 1.160 109 I CA 0.717 61.980 61.300 -0.063 0.000 1.445 109 I CB 0.091 38.137 38.000 0.075 0.000 1.086 109 I HN 0.668 nan 8.210 nan 0.000 0.433 110 E N 1.412 121.461 120.200 -0.251 0.000 2.147 110 E HA -0.287 4.063 4.350 0.000 0.000 0.199 110 E C 1.669 178.038 176.600 -0.384 0.000 1.005 110 E CA 1.932 58.031 56.400 -0.503 0.000 0.810 110 E CB 0.040 29.665 29.700 -0.125 0.000 0.736 110 E HN 0.524 nan 8.360 nan 0.000 0.460 111 N N -0.268 118.293 118.700 -0.232 0.000 2.300 111 N HA -0.080 4.660 4.740 0.000 0.000 0.179 111 N C 1.532 176.924 175.510 -0.197 0.000 1.016 111 N CA 0.617 53.559 53.050 -0.180 0.000 0.876 111 N CB -0.113 38.303 38.487 -0.118 0.000 0.979 111 N HN 0.113 nan 8.380 nan 0.000 0.432 112 L N 0.637 121.725 121.223 -0.225 0.000 2.012 112 L HA -0.095 4.245 4.340 0.000 0.000 0.210 112 L C 1.674 178.309 176.870 -0.392 0.000 1.073 112 L CA 1.503 56.194 54.840 -0.248 0.000 0.748 112 L CB -0.560 41.363 42.059 -0.227 0.000 0.891 112 L HN -0.019 nan 8.230 nan 0.000 0.431 113 V N -0.292 119.263 119.914 -0.598 0.000 2.343 113 V HA -0.288 3.832 4.120 0.000 0.000 0.247 113 V C 2.639 178.496 176.094 -0.395 0.000 1.051 113 V CA 2.006 63.868 62.300 -0.731 0.000 1.036 113 V CB -0.732 30.544 31.823 -0.912 0.000 0.654 113 V HN 0.454 nan 8.190 nan 0.000 0.451 114 K N -0.215 119.995 120.400 -0.316 0.000 2.063 114 K HA -0.188 4.132 4.320 0.000 0.000 0.208 114 K C 2.432 178.974 176.600 -0.097 0.000 1.048 114 K CA 1.550 57.734 56.287 -0.173 0.000 0.928 114 K CB -0.237 32.181 32.500 -0.137 0.000 0.713 114 K HN 0.384 nan 8.250 nan 0.000 0.442 115 R N 0.303 120.755 120.500 -0.080 0.000 2.096 115 R HA -0.100 4.240 4.340 0.000 0.000 0.235 115 R C 2.287 178.649 176.300 0.102 0.000 1.127 115 R CA 1.170 57.285 56.100 0.026 0.000 0.968 115 R CB -0.276 30.044 30.300 0.033 0.000 0.861 115 R HN 0.036 nan 8.270 nan 0.000 0.440 116 V N 0.747 120.688 119.914 0.045 0.000 2.307 116 V HA -0.186 3.934 4.120 0.000 0.000 0.245 116 V C 2.425 178.461 176.094 -0.097 0.000 1.045 116 V CA 1.874 64.195 62.300 0.035 0.000 1.024 116 V CB -0.652 31.183 31.823 0.021 0.000 0.651 116 V HN 0.371 nan 8.190 nan 0.000 0.449 117 A N -0.146 122.625 122.820 -0.081 0.000 1.972 117 A HA -0.250 4.070 4.320 0.000 0.000 0.219 117 A C 1.934 179.496 177.584 -0.037 0.000 1.169 117 A CA 2.037 54.041 52.037 -0.056 0.000 0.635 117 A CB -0.595 18.379 19.000 -0.043 0.000 0.810 117 A HN 0.532 nan 8.150 nan 0.000 0.446 118 D N -0.943 119.442 120.400 -0.026 0.000 2.097 118 D HA -0.148 4.492 4.640 0.000 0.000 0.195 118 D C 2.082 178.387 176.300 0.008 0.000 0.989 118 D CA 1.682 55.688 54.000 0.010 0.000 0.827 118 D CB -0.349 40.469 40.800 0.030 0.000 0.966 118 D HN 0.520 nan 8.370 nan 0.000 0.456 119 Q N -0.041 119.711 119.800 -0.080 0.000 2.096 119 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 119 Q C 2.002 177.934 176.000 -0.113 0.000 0.982 119 Q CA 1.454 57.148 55.803 -0.182 0.000 0.850 119 Q CB -0.192 28.164 28.738 -0.638 0.000 0.901 119 Q HN 0.310 nan 8.270 nan 0.000 0.422 120 M N -0.561 118.953 119.600 -0.143 0.000 2.254 120 M HA -0.125 4.355 4.480 0.000 0.000 0.265 120 M C 2.211 178.585 176.300 0.124 0.000 1.066 120 M CA 1.357 56.641 55.300 -0.027 0.000 1.123 120 M CB -0.195 32.357 32.600 -0.080 0.000 1.388 120 M HN 0.275 nan 8.290 nan 0.000 0.425 121 Q N 0.859 120.716 119.800 0.095 0.000 2.123 121 Q HA -0.187 4.153 4.340 0.000 0.000 0.199 121 Q C 1.795 177.903 176.000 0.179 0.000 0.966 121 Q CA 1.496 57.367 55.803 0.113 0.000 0.845 121 Q CB -0.209 28.574 28.738 0.076 0.000 0.907 121 Q HN 0.587 nan 8.270 nan 0.000 0.439 122 Q N -0.692 119.251 119.800 0.238 0.000 2.181 122 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 122 Q C 0.750 177.009 176.000 0.432 0.000 0.980 122 Q CA 1.218 57.228 55.803 0.345 0.000 0.862 122 Q CB 0.035 28.959 28.738 0.311 0.000 0.905 122 Q HN 0.401 nan 8.270 nan 0.000 0.429 123 Y N -0.493 119.893 120.300 0.143 0.000 2.471 123 Y HA 0.022 4.572 4.550 0.000 0.000 0.286 123 Y C 1.612 177.549 175.900 0.062 0.000 1.188 123 Y CA 1.091 59.249 58.100 0.098 0.000 1.286 123 Y CB 0.362 38.845 38.460 0.039 0.000 1.072 123 Y HN 0.176 nan 8.280 nan 0.000 0.517 124 T N -4.172 110.490 114.554 0.180 0.000 3.174 124 T HA 0.153 4.503 4.350 0.000 0.000 0.269 124 T C 1.073 175.752 174.700 -0.034 0.000 1.017 124 T CA -0.015 62.117 62.100 0.053 0.000 0.899 124 T CB 0.282 69.170 68.868 0.033 0.000 1.077 124 T HN 0.332 nan 8.240 nan 0.000 0.552 125 Q N -0.552 119.227 119.800 -0.035 0.000 2.254 125 Q HA 0.332 4.672 4.340 0.000 0.000 0.259 125 Q C -0.985 174.740 176.000 -0.457 0.000 0.815 125 Q CA -0.282 55.368 55.803 -0.256 0.000 0.961 125 Q CB 0.838 29.379 28.738 -0.329 0.000 1.140 125 Q HN 0.644 nan 8.270 nan 0.000 0.502 126 Y N -0.359 119.897 120.300 -0.074 0.000 2.360 126 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 126 Y C 0.775 176.612 175.900 -0.105 0.000 1.039 126 Y CA -0.772 57.273 58.100 -0.092 0.000 1.109 126 Y CB 1.600 39.986 38.460 -0.124 0.000 1.201 126 Y HN 0.017 nan 8.280 nan 0.000 0.458 127 G N 0.308 109.129 108.800 0.035 0.000 2.569 127 G HA2 0.392 4.352 3.960 0.000 0.000 0.249 127 G HA3 0.392 4.352 3.960 0.000 0.000 0.249 127 G C 0.858 175.753 174.900 -0.008 0.000 1.216 127 G CA 0.075 45.174 45.100 -0.002 0.000 0.845 127 G HN 1.279 nan 8.290 nan 0.000 0.568 128 G N -1.680 107.102 108.800 -0.029 0.000 2.176 128 G HA2 -0.019 3.941 3.960 0.000 0.000 0.253 128 G HA3 -0.019 3.941 3.960 0.000 0.000 0.253 128 G C 0.234 175.085 174.900 -0.081 0.000 0.979 128 G CA 0.825 45.898 45.100 -0.045 0.000 0.641 128 G HN 1.971 nan 8.290 nan 0.000 0.530 129 V N -1.749 118.102 119.914 -0.105 0.000 2.876 129 V HA 0.896 5.016 4.120 0.000 0.000 0.312 129 V C 0.101 176.156 176.094 -0.064 0.000 1.085 129 V CA -0.912 61.300 62.300 -0.147 0.000 0.945 129 V CB 1.673 33.248 31.823 -0.414 0.000 1.017 129 V HN 0.836 nan 8.190 nan 0.000 0.428 130 R N 2.279 122.765 120.500 -0.023 0.000 2.536 130 R HA 0.768 5.108 4.340 0.000 0.000 0.279 130 R C -2.796 173.525 176.300 0.034 0.000 1.001 130 R CA -1.650 54.454 56.100 0.006 0.000 1.027 130 R CB 0.882 31.180 30.300 -0.003 0.000 1.096 130 R HN 0.473 nan 8.270 nan 0.000 0.502 131 P HA -0.044 nan 4.420 nan 0.000 0.270 131 P C -1.153 176.136 177.300 -0.019 0.000 1.223 131 P CA 0.003 63.145 63.100 0.070 0.000 0.785 131 P CB 0.204 31.954 31.700 0.083 0.000 0.923 132 Y N -0.158 120.141 120.300 -0.001 0.000 2.402 132 Y HA 0.314 4.864 4.550 0.000 0.000 0.333 132 Y C 1.806 177.701 175.900 -0.008 0.000 1.076 132 Y CA 0.274 58.350 58.100 -0.040 0.000 1.299 132 Y CB 0.033 38.423 38.460 -0.115 0.000 1.197 132 Y HN 0.378 nan 8.280 nan 0.000 0.517 133 G N 3.449 112.326 108.800 0.128 0.000 3.458 133 G HA2 0.427 4.387 3.960 0.000 0.000 0.256 133 G HA3 0.427 4.387 3.960 0.000 0.000 0.256 133 G C -0.913 174.032 174.900 0.076 0.000 0.938 133 G CA -0.098 45.055 45.100 0.088 0.000 1.890 133 G HN 0.409 nan 8.290 nan 0.000 0.639 134 V N -0.265 119.696 119.914 0.078 0.000 2.888 134 V HA 0.552 4.672 4.120 0.000 0.000 0.309 134 V C -0.247 175.864 176.094 0.029 0.000 1.114 134 V CA -0.834 61.490 62.300 0.040 0.000 0.940 134 V CB 2.198 34.035 31.823 0.025 0.000 1.021 134 V HN 0.299 nan 8.190 nan 0.000 0.426 135 S N 2.970 118.676 115.700 0.010 0.000 2.578 135 S HA 0.915 5.385 4.470 0.000 0.000 0.301 135 S C -0.935 173.652 174.600 -0.022 0.000 1.091 135 S CA -0.470 57.735 58.200 0.009 0.000 1.032 135 S CB 1.457 64.661 63.200 0.006 0.000 1.064 135 S HN 0.463 nan 8.310 nan 0.000 0.508 136 L N 2.158 123.376 121.223 -0.007 0.000 2.371 136 L HA 0.661 5.001 4.340 0.000 0.000 0.262 136 L C -0.830 176.004 176.870 -0.060 0.000 1.006 136 L CA -0.398 54.381 54.840 -0.101 0.000 0.818 136 L CB 1.315 43.266 42.059 -0.179 0.000 1.354 136 L HN 0.527 nan 8.230 nan 0.000 0.415 137 I N 1.210 121.676 120.570 -0.172 0.000 2.404 137 I HA 0.439 4.609 4.170 0.000 0.000 0.293 137 I C -1.186 174.806 176.117 -0.208 0.000 0.992 137 I CA -0.291 60.968 61.300 -0.067 0.000 1.149 137 I CB 1.518 39.480 38.000 -0.062 0.000 1.315 137 I HN 0.328 nan 8.210 nan 0.000 0.446 138 F N 4.422 124.453 119.950 0.135 0.000 2.467 138 F HA 0.715 5.242 4.527 0.000 0.000 0.336 138 F C 0.266 176.192 175.800 0.209 0.000 1.123 138 F CA -0.483 57.609 58.000 0.153 0.000 0.964 138 F CB 1.948 41.044 39.000 0.160 0.000 1.136 138 F HN 0.432 nan 8.300 nan 0.000 0.447 139 A N 2.405 125.423 122.820 0.330 0.000 2.422 139 A HA 0.957 5.277 4.320 0.000 0.000 0.302 139 A C -0.438 177.377 177.584 0.385 0.000 1.041 139 A CA -0.196 52.025 52.037 0.307 0.000 0.708 139 A CB 1.503 20.644 19.000 0.236 0.000 1.257 139 A HN 1.071 nan 8.150 nan 0.000 0.414 140 G N 0.343 109.321 108.800 0.296 0.000 2.342 140 G HA2 0.515 4.475 3.960 0.000 0.000 0.297 140 G HA3 0.515 4.475 3.960 0.000 0.000 0.297 140 G C -1.697 173.284 174.900 0.134 0.000 1.313 140 G CA -0.608 44.662 45.100 0.283 0.000 0.830 140 G HN 0.670 nan 8.290 nan 0.000 0.506 141 I N 1.452 122.089 120.570 0.111 0.000 2.562 141 I HA 0.627 4.797 4.170 0.000 0.000 0.301 141 I C -0.708 175.424 176.117 0.026 0.000 1.003 141 I CA -0.538 60.781 61.300 0.033 0.000 1.127 141 I CB 1.507 39.501 38.000 -0.011 0.000 1.304 141 I HN 0.865 nan 8.210 nan 0.000 0.446 142 D N 3.108 123.504 120.400 -0.007 0.000 2.825 142 D HA 0.139 4.779 4.640 0.000 0.000 0.327 142 D C 0.083 176.354 176.300 -0.048 0.000 1.277 142 D CA -0.474 53.507 54.000 -0.031 0.000 0.950 142 D CB 0.720 41.526 40.800 0.009 0.000 1.438 142 D HN 0.308 nan 8.370 nan 0.000 0.526 143 Q N -0.685 119.084 119.800 -0.052 0.000 2.437 143 Q HA 0.025 4.365 4.340 0.000 0.000 0.210 143 Q C 1.558 177.536 176.000 -0.036 0.000 0.972 143 Q CA 0.870 56.642 55.803 -0.052 0.000 0.903 143 Q CB -0.028 28.677 28.738 -0.055 0.000 0.967 143 Q HN 0.482 nan 8.270 nan 0.000 0.486 144 I N -0.841 119.716 120.570 -0.022 0.000 2.480 144 I HA -0.009 4.161 4.170 0.000 0.000 0.251 144 I C 1.295 177.400 176.117 -0.020 0.000 1.124 144 I CA 1.163 62.455 61.300 -0.015 0.000 1.444 144 I CB 0.159 38.161 38.000 0.003 0.000 1.098 144 I HN 0.209 nan 8.210 nan 0.000 0.428 145 G N -0.870 107.916 108.800 -0.022 0.000 2.320 145 G HA2 0.081 4.041 3.960 0.000 0.000 0.274 145 G HA3 0.081 4.041 3.960 0.000 0.000 0.274 145 G C -3.040 171.839 174.900 -0.035 0.000 1.324 145 G CA -0.977 44.102 45.100 -0.035 0.000 0.957 145 G HN -0.217 nan 8.290 nan 0.000 0.481 146 P HA 0.530 nan 4.420 nan 0.000 0.275 146 P C -0.738 176.538 177.300 -0.039 0.000 1.227 146 P CA -0.127 62.933 63.100 -0.067 0.000 0.781 146 P CB 0.720 32.331 31.700 -0.149 0.000 0.906 147 R N 2.339 122.844 120.500 0.008 0.000 2.628 147 R HA 0.674 5.014 4.340 0.000 0.000 0.288 147 R C -1.258 175.052 176.300 0.017 0.000 0.980 147 R CA -1.010 55.092 56.100 0.004 0.000 0.891 147 R CB 1.501 31.923 30.300 0.204 0.000 1.188 147 R HN 0.394 nan 8.270 nan 0.000 0.450 148 L N 2.768 123.889 121.223 -0.169 0.000 2.439 148 L HA 0.608 4.948 4.340 0.000 0.000 0.270 148 L C -1.674 175.074 176.870 -0.202 0.000 0.972 148 L CA -0.335 54.478 54.840 -0.046 0.000 0.836 148 L CB 1.218 43.267 42.059 -0.017 0.000 1.255 148 L HN 0.520 nan 8.230 nan 0.000 0.404 149 F N 2.340 122.419 119.950 0.216 0.000 2.593 149 F HA 0.659 5.186 4.527 0.000 0.000 0.320 149 F C -0.349 175.620 175.800 0.282 0.000 1.060 149 F CA -0.448 57.706 58.000 0.256 0.000 0.940 149 F CB 2.082 41.205 39.000 0.205 0.000 1.268 149 F HN 0.618 nan 8.300 nan 0.000 0.475 150 D N -0.275 120.446 120.400 0.535 0.000 2.531 150 D HA 0.586 5.226 4.640 0.000 0.000 0.244 150 D C -1.548 174.947 176.300 0.325 0.000 1.090 150 D CA -0.653 53.559 54.000 0.354 0.000 0.989 150 D CB 1.827 42.719 40.800 0.153 0.000 1.433 150 D HN 0.653 nan 8.370 nan 0.000 0.492 151 C N 1.351 120.788 119.300 0.229 0.000 2.891 151 C HA 0.675 5.135 4.460 0.000 0.000 0.342 151 C C -1.842 173.216 174.990 0.113 0.000 1.126 151 C CA -0.329 58.796 59.018 0.177 0.000 1.322 151 C CB 0.822 28.698 27.740 0.227 0.000 1.763 151 C HN 0.803 nan 8.230 nan 0.000 0.491 152 D N 3.838 124.290 120.400 0.086 0.000 2.585 152 D HA 0.499 5.139 4.640 0.000 0.000 0.254 152 D C -2.392 173.942 176.300 0.057 0.000 1.067 152 D CA -1.242 52.797 54.000 0.065 0.000 1.090 152 D CB 1.038 41.877 40.800 0.065 0.000 1.408 152 D HN 0.169 nan 8.370 nan 0.000 0.554 153 P HA -0.043 nan 4.420 nan 0.000 0.218 153 P C 1.066 178.411 177.300 0.074 0.000 1.146 153 P CA 2.293 65.440 63.100 0.078 0.000 0.813 153 P CB 0.025 31.772 31.700 0.078 0.000 0.778 154 A N -1.027 121.826 122.820 0.054 0.000 2.067 154 A HA 0.333 4.654 4.320 0.000 0.000 0.217 154 A C 1.670 179.282 177.584 0.047 0.000 1.156 154 A CA 1.181 53.243 52.037 0.043 0.000 0.683 154 A CB -1.154 17.862 19.000 0.027 0.000 0.808 154 A HN 0.255 nan 8.150 nan 0.000 0.455 155 G N -1.587 107.240 108.800 0.045 0.000 2.141 155 G HA2 -0.145 3.815 3.960 0.000 0.000 0.195 155 G HA3 -0.145 3.815 3.960 0.000 0.000 0.195 155 G C 0.117 175.039 174.900 0.037 0.000 1.012 155 G CA 0.140 45.261 45.100 0.034 0.000 0.696 155 G HN 0.557 nan 8.290 nan 0.000 0.508 156 T N 1.053 115.637 114.554 0.051 0.000 2.767 156 T HA 0.647 4.997 4.350 0.000 0.000 0.288 156 T C 0.614 175.365 174.700 0.085 0.000 0.963 156 T CA -0.066 62.069 62.100 0.059 0.000 1.019 156 T CB 1.455 70.360 68.868 0.062 0.000 0.923 156 T HN 0.321 nan 8.240 nan 0.000 0.468 157 I N 3.583 124.203 120.570 0.084 0.000 2.493 157 I HA 0.465 4.635 4.170 0.000 0.000 0.298 157 I C -0.204 176.000 176.117 0.145 0.000 0.998 157 I CA -0.893 60.487 61.300 0.133 0.000 1.137 157 I CB 1.855 39.911 38.000 0.093 0.000 1.310 157 I HN 0.571 nan 8.210 nan 0.000 0.445 158 N N 3.125 121.956 118.700 0.218 0.000 2.264 158 N HA 0.259 4.999 4.740 0.000 0.000 0.288 158 N C -1.399 174.134 175.510 0.039 0.000 1.094 158 N CA -0.820 52.247 53.050 0.027 0.000 0.817 158 N CB 2.245 40.622 38.487 -0.184 0.000 1.604 158 N HN 0.522 nan 8.380 nan 0.000 0.473 159 E N 1.448 121.520 120.200 -0.213 0.000 2.227 159 E HA 0.320 4.670 4.350 0.000 0.000 0.282 159 E C -1.165 175.138 176.600 -0.494 0.000 1.015 159 E CA -0.303 55.813 56.400 -0.474 0.000 0.823 159 E CB 0.714 30.058 29.700 -0.592 0.000 1.081 159 E HN 0.445 nan 8.360 nan 0.000 0.396 160 Y N 2.048 122.196 120.300 -0.253 0.000 2.598 160 Y HA 0.287 4.837 4.550 0.000 0.000 0.340 160 Y C 0.956 176.744 175.900 -0.187 0.000 1.038 160 Y CA -0.736 57.260 58.100 -0.173 0.000 1.100 160 Y CB 1.625 40.007 38.460 -0.130 0.000 1.281 160 Y HN 0.458 nan 8.280 nan 0.000 0.488 161 K N 0.898 121.291 120.400 -0.012 0.000 2.168 161 K HA 0.484 4.804 4.320 0.000 0.000 0.201 161 K C -0.214 176.210 176.600 -0.293 0.000 1.049 161 K CA 0.736 56.954 56.287 -0.116 0.000 0.974 161 K CB 0.497 32.929 32.500 -0.113 0.000 0.792 161 K HN 0.585 nan 8.250 nan 0.000 0.463 162 A N 0.247 122.870 122.820 -0.330 0.000 2.515 162 A HA 0.641 4.961 4.320 0.000 0.000 0.298 162 A C -0.899 176.562 177.584 -0.206 0.000 1.059 162 A CA -0.487 51.361 52.037 -0.315 0.000 0.698 162 A CB 2.105 20.777 19.000 -0.547 0.000 1.289 162 A HN -0.033 nan 8.150 nan 0.000 0.404 163 T N -0.856 113.545 114.554 -0.256 0.000 2.769 163 T HA 0.755 5.105 4.350 0.000 0.000 0.306 163 T C -1.150 173.388 174.700 -0.270 0.000 1.400 163 T CA 0.423 62.275 62.100 -0.414 0.000 1.007 163 T CB 1.512 69.772 68.868 -1.013 0.000 1.392 163 T HN 2.199 nan 8.240 nan 0.000 0.500 164 A N 1.478 124.147 122.820 -0.251 0.000 2.485 164 A HA 0.990 5.310 4.320 0.000 0.000 0.292 164 A C -1.146 176.349 177.584 -0.148 0.000 1.147 164 A CA -0.848 51.093 52.037 -0.161 0.000 0.750 164 A CB 1.098 20.032 19.000 -0.109 0.000 1.331 164 A HN 1.223 nan 8.150 nan 0.000 0.419 165 I N -3.015 117.492 120.570 -0.104 0.000 2.913 165 I HA 0.903 5.073 4.170 0.000 0.000 0.302 165 I C 0.093 176.175 176.117 -0.058 0.000 1.246 165 I CA -0.207 61.047 61.300 -0.076 0.000 1.010 165 I CB 2.057 40.014 38.000 -0.073 0.000 1.259 165 I HN 2.013 nan 8.210 nan 0.000 0.434 166 G N 2.953 111.729 108.800 -0.040 0.000 2.409 166 G HA2 -0.092 3.868 3.960 0.000 0.000 0.421 166 G HA3 -0.092 3.868 3.960 0.000 0.000 0.421 166 G C 0.268 175.153 174.900 -0.024 0.000 1.259 166 G CA 0.010 45.091 45.100 -0.032 0.000 1.011 166 G HN 1.398 nan 8.290 nan 0.000 0.497 167 S N -0.778 114.909 115.700 -0.021 0.000 2.348 167 S HA 0.094 4.564 4.470 0.000 0.000 0.221 167 S C 2.335 176.926 174.600 -0.015 0.000 1.033 167 S CA 2.230 60.422 58.200 -0.014 0.000 1.010 167 S CB -0.647 62.544 63.200 -0.014 0.000 0.891 167 S HN 2.211 nan 8.310 nan 0.000 0.442 168 G N 1.528 110.314 108.800 -0.023 0.000 3.234 168 G HA2 0.095 4.056 3.960 0.000 0.000 0.221 168 G HA3 0.095 4.056 3.960 0.000 0.000 0.221 168 G C 0.968 175.852 174.900 -0.026 0.000 1.229 168 G CA -0.044 45.041 45.100 -0.024 0.000 0.909 168 G HN 0.538 nan 8.290 nan 0.000 0.510 169 K N 0.691 121.076 120.400 -0.025 0.000 2.044 169 K HA -0.158 4.162 4.320 0.000 0.000 0.210 169 K C 1.506 178.097 176.600 -0.014 0.000 1.049 169 K CA 1.740 58.008 56.287 -0.031 0.000 0.927 169 K CB -0.065 32.417 32.500 -0.029 0.000 0.713 169 K HN 0.172 nan 8.250 nan 0.000 0.443 170 D N 0.270 120.671 120.400 0.001 0.000 2.123 170 D HA -0.093 4.547 4.640 0.000 0.000 0.200 170 D C 1.884 178.203 176.300 0.032 0.000 0.976 170 D CA 1.251 55.261 54.000 0.017 0.000 0.831 170 D CB -0.287 40.525 40.800 0.020 0.000 0.974 170 D HN 0.360 nan 8.370 nan 0.000 0.469 171 A N 0.874 123.710 122.820 0.028 0.000 1.917 171 A HA -0.176 4.144 4.320 0.000 0.000 0.219 171 A C 2.535 180.162 177.584 0.071 0.000 1.182 171 A CA 1.568 53.632 52.037 0.046 0.000 0.633 171 A CB -0.764 18.248 19.000 0.021 0.000 0.819 171 A HN 0.165 nan 8.150 nan 0.000 0.448 172 V N -0.775 119.156 119.914 0.027 0.000 2.407 172 V HA -0.160 3.960 4.120 0.000 0.000 0.245 172 V C 2.512 178.653 176.094 0.078 0.000 1.041 172 V CA 1.709 64.022 62.300 0.021 0.000 1.040 172 V CB -0.577 31.220 31.823 -0.043 0.000 0.671 172 V HN 0.354 nan 8.190 nan 0.000 0.455 173 V N -0.334 119.605 119.914 0.041 0.000 2.427 173 V HA -0.216 3.904 4.120 0.000 0.000 0.248 173 V C 2.659 178.800 176.094 0.078 0.000 1.051 173 V CA 2.165 64.488 62.300 0.038 0.000 1.048 173 V CB -0.456 31.372 31.823 0.008 0.000 0.666 173 V HN 0.604 nan 8.190 nan 0.000 0.456 174 S N -0.331 115.422 115.700 0.089 0.000 2.356 174 S HA -0.225 4.245 4.470 0.000 0.000 0.223 174 S C 1.923 176.597 174.600 0.124 0.000 1.032 174 S CA 1.935 60.189 58.200 0.091 0.000 1.005 174 S CB -0.406 62.844 63.200 0.084 0.000 0.867 174 S HN 0.589 nan 8.310 nan 0.000 0.449 175 F N 1.757 121.718 119.950 0.018 0.000 2.186 175 F HA 0.151 4.678 4.527 0.000 0.000 0.299 175 F C 1.731 177.558 175.800 0.045 0.000 1.090 175 F CA 1.223 59.239 58.000 0.027 0.000 1.307 175 F CB -0.255 38.758 39.000 0.022 0.000 1.019 175 F HN 0.190 nan 8.300 nan 0.000 0.489 176 L N -0.207 121.222 121.223 0.344 0.000 2.240 176 L HA -0.103 4.237 4.340 0.000 0.000 0.211 176 L C 2.235 179.188 176.870 0.138 0.000 1.106 176 L CA 1.121 56.120 54.840 0.264 0.000 0.793 176 L CB -0.666 41.505 42.059 0.186 0.000 0.927 176 L HN 0.095 nan 8.230 nan 0.000 0.446 177 E N 0.523 120.775 120.200 0.086 0.000 2.209 177 E HA -0.204 4.146 4.350 0.000 0.000 0.196 177 E C 2.223 178.838 176.600 0.024 0.000 0.993 177 E CA 1.244 57.678 56.400 0.057 0.000 0.819 177 E CB 0.190 29.917 29.700 0.044 0.000 0.745 177 E HN 0.320 nan 8.360 nan 0.000 0.477 178 R N -0.748 119.727 120.500 -0.041 0.000 2.146 178 R HA 0.103 4.443 4.340 0.000 0.000 0.206 178 R C 1.666 177.894 176.300 -0.120 0.000 1.049 178 R CA 0.868 56.908 56.100 -0.099 0.000 1.029 178 R CB 0.259 30.451 30.300 -0.179 0.000 0.949 178 R HN 0.131 nan 8.270 nan 0.000 0.471 179 E N -0.110 119.997 120.200 -0.154 0.000 2.340 179 E HA -0.018 4.332 4.350 0.000 0.000 0.198 179 E C -0.146 176.472 176.600 0.031 0.000 0.961 179 E CA -0.102 56.226 56.400 -0.120 0.000 0.905 179 E CB 0.093 29.641 29.700 -0.253 0.000 0.884 179 E HN 0.138 nan 8.360 nan 0.000 0.491 180 Y N 2.977 123.280 120.300 0.005 0.000 2.620 180 Y HA 0.021 4.571 4.550 0.000 0.000 0.330 180 Y C -0.010 175.911 175.900 0.035 0.000 1.186 180 Y CA 0.503 58.633 58.100 0.049 0.000 1.467 180 Y CB 0.409 38.911 38.460 0.070 0.000 1.262 180 Y HN -0.323 nan 8.280 nan 0.000 0.550 181 K N 5.808 125.779 120.400 -0.716 0.000 2.316 181 K HA 0.231 4.551 4.320 0.000 0.000 0.251 181 K C -0.823 175.262 176.600 -0.857 0.000 0.934 181 K CA -0.894 55.044 56.287 -0.581 0.000 0.802 181 K CB 1.561 33.901 32.500 -0.268 0.000 1.171 181 K HN 0.728 nan 8.250 nan 0.000 0.426 182 E N 2.083 122.023 120.200 -0.433 0.000 2.398 182 E HA -0.014 4.336 4.350 0.000 0.000 0.263 182 E C -0.226 176.310 176.600 -0.106 0.000 1.046 182 E CA -0.016 56.269 56.400 -0.192 0.000 0.908 182 E CB 0.260 29.955 29.700 -0.008 0.000 0.963 182 E HN 0.543 nan 8.360 nan 0.000 0.431 183 N N 0.716 119.417 118.700 0.001 0.000 2.776 183 N HA -0.190 4.550 4.740 0.000 0.000 0.249 183 N C -0.268 175.277 175.510 0.059 0.000 1.111 183 N CA 0.533 53.617 53.050 0.057 0.000 0.711 183 N CB -1.546 36.959 38.487 0.030 0.000 1.065 183 N HN 0.441 nan 8.380 nan 0.000 0.556 184 L N 0.285 121.532 121.223 0.041 0.000 2.479 184 L HA 0.168 4.508 4.340 0.000 0.000 0.270 184 L C -1.502 175.416 176.870 0.079 0.000 1.236 184 L CA -0.981 53.874 54.840 0.026 0.000 0.823 184 L CB -0.271 41.778 42.059 -0.017 0.000 1.098 184 L HN -0.159 nan 8.230 nan 0.000 0.500 185 P HA 0.045 nan 4.420 nan 0.000 0.274 185 P C 0.312 177.477 177.300 -0.224 0.000 1.237 185 P CA -0.354 62.736 63.100 -0.016 0.000 0.793 185 P CB 0.668 32.364 31.700 -0.007 0.000 0.977 186 E N 2.053 122.021 120.200 -0.386 0.000 2.049 186 E HA -0.311 4.039 4.350 0.000 0.000 0.198 186 E C 1.673 178.075 176.600 -0.330 0.000 1.007 186 E CA 1.727 57.663 56.400 -0.773 0.000 0.809 186 E CB -0.142 29.299 29.700 -0.431 0.000 0.749 186 E HN 0.300 nan 8.360 nan 0.000 0.450 187 K N 0.226 120.578 120.400 -0.080 0.000 2.211 187 K HA -0.213 4.107 4.320 0.000 0.000 0.204 187 K C 1.835 178.514 176.600 0.130 0.000 1.047 187 K CA 1.826 58.185 56.287 0.120 0.000 0.935 187 K CB 0.058 32.629 32.500 0.118 0.000 0.728 187 K HN 0.183 nan 8.250 nan 0.000 0.452 188 E N -0.534 119.674 120.200 0.013 0.000 2.086 188 E HA -0.040 4.310 4.350 0.000 0.000 0.190 188 E C 1.937 178.541 176.600 0.006 0.000 0.975 188 E CA 0.628 57.046 56.400 0.030 0.000 0.813 188 E CB 0.004 29.709 29.700 0.007 0.000 0.768 188 E HN 0.412 nan 8.360 nan 0.000 0.457 189 A N 0.986 123.758 122.820 -0.080 0.000 1.883 189 A HA -0.187 4.133 4.320 0.000 0.000 0.217 189 A C 2.453 180.001 177.584 -0.061 0.000 1.186 189 A CA 1.391 53.393 52.037 -0.058 0.000 0.624 189 A CB -0.803 18.106 19.000 -0.153 0.000 0.822 189 A HN 0.131 nan 8.150 nan 0.000 0.444 190 V N -0.405 119.423 119.914 -0.144 0.000 2.407 190 V HA -0.228 3.892 4.120 0.000 0.000 0.248 190 V C 2.712 178.730 176.094 -0.126 0.000 1.055 190 V CA 2.438 64.595 62.300 -0.238 0.000 1.049 190 V CB -1.282 30.248 31.823 -0.488 0.000 0.662 190 V HN 0.618 nan 8.190 nan 0.000 0.455 191 T N 0.525 115.123 114.554 0.073 0.000 2.674 191 T HA -0.172 4.179 4.350 0.000 0.000 0.265 191 T C 1.932 176.686 174.700 0.089 0.000 1.039 191 T CA 1.790 63.991 62.100 0.168 0.000 1.150 191 T CB -0.392 68.599 68.868 0.205 0.000 0.864 191 T HN 0.308 nan 8.240 nan 0.000 0.427 192 L N 1.600 122.880 121.223 0.095 0.000 2.043 192 L HA -0.023 4.317 4.340 0.000 0.000 0.212 192 L C 2.437 179.361 176.870 0.090 0.000 1.075 192 L CA 2.196 57.123 54.840 0.145 0.000 0.752 192 L CB -1.310 40.850 42.059 0.168 0.000 0.891 192 L HN 0.301 nan 8.230 nan 0.000 0.432 193 G N -0.134 108.682 108.800 0.027 0.000 2.433 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 193 G C 1.573 176.409 174.900 -0.107 0.000 1.186 193 G CA 0.915 45.991 45.100 -0.039 0.000 0.779 193 G HN 0.390 nan 8.290 nan 0.000 0.543 194 I N 0.927 121.442 120.570 -0.091 0.000 2.264 194 I HA -0.151 4.019 4.170 0.000 0.000 0.248 194 I C 2.683 178.720 176.117 -0.134 0.000 1.111 194 I CA 1.323 62.570 61.300 -0.090 0.000 1.382 194 I CB -0.700 37.290 38.000 -0.017 0.000 1.060 194 I HN 0.229 nan 8.210 nan 0.000 0.418 195 K N 0.810 121.130 120.400 -0.133 0.000 2.026 195 K HA -0.153 4.167 4.320 0.000 0.000 0.208 195 K C 2.240 178.410 176.600 -0.716 0.000 1.048 195 K CA 1.603 57.744 56.287 -0.243 0.000 0.929 195 K CB -0.203 32.292 32.500 -0.008 0.000 0.713 195 K HN 0.288 nan 8.250 nan 0.000 0.439 196 A N 1.512 123.786 122.820 -0.911 0.000 1.908 196 A HA -0.197 4.123 4.320 0.000 0.000 0.218 196 A C 2.131 179.388 177.584 -0.545 0.000 1.181 196 A CA 1.366 52.734 52.037 -1.116 0.000 0.627 196 A CB -0.597 18.137 19.000 -0.445 0.000 0.818 196 A HN 0.207 nan 8.150 nan 0.000 0.445 197 L N -0.364 120.665 121.223 -0.323 0.000 2.017 197 L HA -0.127 4.213 4.340 0.000 0.000 0.208 197 L C 2.348 179.113 176.870 -0.175 0.000 1.073 197 L CA 2.206 56.928 54.840 -0.197 0.000 0.745 197 L CB -0.492 41.483 42.059 -0.140 0.000 0.894 197 L HN 0.348 nan 8.230 nan 0.000 0.432 198 K N -1.043 119.247 120.400 -0.182 0.000 2.032 198 K HA -0.217 4.103 4.320 0.000 0.000 0.209 198 K C 2.277 178.804 176.600 -0.121 0.000 1.048 198 K CA 1.598 57.811 56.287 -0.123 0.000 0.927 198 K CB -0.454 31.989 32.500 -0.095 0.000 0.712 198 K HN 0.455 nan 8.250 nan 0.000 0.441 199 S N 0.966 116.541 115.700 -0.207 0.000 2.413 199 S HA -0.227 4.243 4.470 0.000 0.000 0.237 199 S C 1.906 176.473 174.600 -0.054 0.000 1.044 199 S CA 2.243 60.370 58.200 -0.121 0.000 1.024 199 S CB -0.374 62.700 63.200 -0.210 0.000 0.829 199 S HN 0.417 nan 8.310 nan 0.000 0.475 200 S N 0.158 115.810 115.700 -0.080 0.000 2.528 200 S HA 0.306 4.776 4.470 0.000 0.000 0.219 200 S C 0.581 175.163 174.600 -0.029 0.000 0.985 200 S CA -0.457 57.717 58.200 -0.043 0.000 0.914 200 S CB -0.580 62.587 63.200 -0.055 0.000 0.776 200 S HN 0.502 nan 8.310 nan 0.000 0.526 201 L N 2.648 123.852 121.223 -0.032 0.000 2.439 201 L HA 0.417 4.757 4.340 0.000 0.000 0.261 201 L C 0.586 177.451 176.870 -0.009 0.000 1.153 201 L CA -0.584 54.244 54.840 -0.021 0.000 0.808 201 L CB 0.428 42.473 42.059 -0.023 0.000 1.126 201 L HN 0.327 nan 8.230 nan 0.000 0.460 202 E N 1.908 122.105 120.200 -0.005 0.000 2.191 202 E HA 0.159 4.509 4.350 0.000 0.000 0.278 202 E C -0.602 175.999 176.600 0.002 0.000 0.972 202 E CA -0.811 55.590 56.400 0.001 0.000 0.804 202 E CB 1.628 31.330 29.700 0.003 0.000 1.110 202 E HN 0.506 nan 8.360 nan 0.000 0.394 203 E N 2.336 122.539 120.200 0.005 0.000 3.730 203 E HA -0.183 4.167 4.350 0.000 0.000 0.210 203 E C 0.519 177.121 176.600 0.004 0.000 2.009 203 E CA 1.230 57.634 56.400 0.006 0.000 0.925 203 E CB -1.492 28.211 29.700 0.006 0.000 0.994 203 E HN 1.033 nan 8.360 nan 0.000 0.339 204 G N 3.662 112.465 108.800 0.005 0.000 2.447 204 G HA2 -0.369 3.591 3.960 0.000 0.000 0.293 204 G HA3 -0.369 3.591 3.960 0.000 0.000 0.293 204 G C 0.162 175.063 174.900 0.001 0.000 0.894 204 G CA 0.910 46.012 45.100 0.004 0.000 1.066 204 G HN 0.641 nan 8.290 nan 0.000 0.503 205 E N -0.309 119.890 120.200 -0.001 0.000 2.249 205 E HA 0.404 4.754 4.350 0.000 0.000 0.280 205 E C 0.375 176.972 176.600 -0.005 0.000 1.016 205 E CA -0.823 55.575 56.400 -0.003 0.000 0.830 205 E CB 0.649 30.345 29.700 -0.006 0.000 1.081 205 E HN 0.258 nan 8.360 nan 0.000 0.395 206 E N 2.478 122.676 120.200 -0.004 0.000 2.413 206 E HA 0.064 4.414 4.350 0.000 0.000 0.263 206 E C -1.087 175.508 176.600 -0.008 0.000 1.015 206 E CA -0.041 56.357 56.400 -0.004 0.000 0.916 206 E CB 0.539 30.238 29.700 -0.002 0.000 0.947 206 E HN 0.318 nan 8.360 nan 0.000 0.440 207 L N 4.599 125.817 121.223 -0.008 0.000 2.301 207 L HA 0.328 4.668 4.340 0.000 0.000 0.278 207 L C -0.497 176.370 176.870 -0.005 0.000 1.022 207 L CA -0.189 54.644 54.840 -0.012 0.000 0.854 207 L CB 0.435 42.483 42.059 -0.019 0.000 1.226 207 L HN 0.384 nan 8.230 nan 0.000 0.429 208 K N 3.016 123.413 120.400 -0.006 0.000 2.149 208 K HA 0.473 4.793 4.320 0.000 0.000 0.245 208 K C 0.171 176.771 176.600 0.001 0.000 1.024 208 K CA -0.158 56.129 56.287 0.000 0.000 0.899 208 K CB 0.669 33.168 32.500 -0.001 0.000 1.038 208 K HN 0.739 nan 8.250 nan 0.000 0.496 209 A N 3.520 126.346 122.820 0.009 0.000 2.550 209 A HA 0.050 4.370 4.320 0.000 0.000 0.263 209 A C -1.850 175.732 177.584 -0.003 0.000 1.065 209 A CA -0.617 51.429 52.037 0.014 0.000 0.786 209 A CB -0.862 18.153 19.000 0.024 0.000 0.985 209 A HN 0.345 nan 8.150 nan 0.000 0.518 210 P HA 0.294 nan 4.420 nan 0.000 0.279 210 P C -0.516 176.758 177.300 -0.044 0.000 1.282 210 P CA -0.455 62.620 63.100 -0.041 0.000 0.788 210 P CB 0.714 32.374 31.700 -0.065 0.000 1.139 211 E N -0.088 120.074 120.200 -0.063 0.000 2.231 211 E HA 0.590 4.940 4.350 0.000 0.000 0.277 211 E C -0.421 176.098 176.600 -0.134 0.000 0.999 211 E CA -0.568 55.791 56.400 -0.070 0.000 0.827 211 E CB 1.013 30.676 29.700 -0.062 0.000 1.101 211 E HN 0.331 nan 8.360 nan 0.000 0.393 212 I N 1.385 121.844 120.570 -0.184 0.000 2.582 212 I HA 0.601 4.771 4.170 0.000 0.000 0.292 212 I C -0.862 175.066 176.117 -0.315 0.000 1.066 212 I CA -0.810 60.262 61.300 -0.381 0.000 1.053 212 I CB 2.084 39.605 38.000 -0.798 0.000 1.241 212 I HN 0.555 nan 8.210 nan 0.000 0.421 213 A N 3.803 126.499 122.820 -0.206 0.000 2.475 213 A HA 0.922 5.242 4.320 0.000 0.000 0.301 213 A C -0.750 176.918 177.584 0.140 0.000 1.059 213 A CA -0.487 51.579 52.037 0.048 0.000 0.710 213 A CB 1.966 21.042 19.000 0.127 0.000 1.288 213 A HN 0.725 nan 8.150 nan 0.000 0.408 214 S N 0.872 116.729 115.700 0.262 0.000 2.588 214 S HA 0.847 5.317 4.470 0.000 0.000 0.275 214 S C -0.999 173.559 174.600 -0.069 0.000 1.130 214 S CA -0.545 57.761 58.200 0.177 0.000 0.855 214 S CB 1.432 64.802 63.200 0.284 0.000 1.116 214 S HN 1.554 nan 8.310 nan 0.000 0.472 215 I N 1.839 122.259 120.570 -0.250 0.000 2.692 215 I HA 0.625 4.795 4.170 0.000 0.000 0.293 215 I C -1.131 174.881 176.117 -0.176 0.000 1.200 215 I CA -0.232 60.845 61.300 -0.372 0.000 1.036 215 I CB 2.311 39.766 38.000 -0.907 0.000 1.258 215 I HN 1.094 nan 8.210 nan 0.000 0.421 216 T N 3.525 118.036 114.554 -0.072 0.000 2.887 216 T HA 0.598 4.948 4.350 0.000 0.000 0.288 216 T C -0.258 174.417 174.700 -0.043 0.000 1.021 216 T CA -0.730 61.340 62.100 -0.050 0.000 1.000 216 T CB 1.700 70.617 68.868 0.081 0.000 1.034 216 T HN 0.295 nan 8.240 nan 0.000 0.467 217 V N 2.438 122.317 119.914 -0.059 0.000 2.814 217 V HA 0.350 4.470 4.120 0.000 0.000 0.307 217 V C 1.951 178.041 176.094 -0.006 0.000 1.089 217 V CA 1.658 63.935 62.300 -0.039 0.000 1.212 217 V CB -0.052 31.744 31.823 -0.044 0.000 0.912 217 V HN 1.548 nan 8.190 nan 0.000 0.497 218 G N 3.344 112.142 108.800 -0.004 0.000 2.267 218 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 218 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 218 G C 0.222 175.163 174.900 0.070 0.000 0.998 218 G CA 0.366 45.477 45.100 0.018 0.000 0.620 218 G HN 0.652 nan 8.290 nan 0.000 0.529 219 N N -0.069 118.684 118.700 0.090 0.000 2.592 219 N HA 0.648 5.388 4.740 0.000 0.000 0.292 219 N C 0.114 175.745 175.510 0.200 0.000 1.260 219 N CA -0.521 52.602 53.050 0.122 0.000 0.910 219 N CB 0.933 39.462 38.487 0.070 0.000 1.257 219 N HN 0.335 nan 8.380 nan 0.000 0.569 220 K N -0.243 120.228 120.400 0.119 0.000 2.109 220 K HA 0.313 4.633 4.320 0.000 0.000 0.243 220 K C -0.540 176.075 176.600 0.025 0.000 1.006 220 K CA -0.474 55.823 56.287 0.018 0.000 0.917 220 K CB 0.622 33.080 32.500 -0.070 0.000 1.081 220 K HN 0.377 nan 8.250 nan 0.000 0.468 221 Y N 1.468 121.755 120.300 -0.021 0.000 2.480 221 Y HA -0.015 4.535 4.550 0.000 0.000 0.338 221 Y C 0.429 176.354 175.900 0.041 0.000 1.220 221 Y CA 0.466 58.583 58.100 0.028 0.000 1.430 221 Y CB 0.636 39.100 38.460 0.006 0.000 1.311 221 Y HN 0.417 nan 8.280 nan 0.000 0.575 222 R N 3.892 124.566 120.500 0.290 0.000 2.575 222 R HA 0.569 4.909 4.340 0.000 0.000 0.293 222 R C -2.023 174.459 176.300 0.305 0.000 0.983 222 R CA -0.886 55.354 56.100 0.234 0.000 0.887 222 R CB 1.295 31.697 30.300 0.170 0.000 1.184 222 R HN 0.367 nan 8.270 nan 0.000 0.445 223 I N 3.590 124.295 120.570 0.225 0.000 2.315 223 I HA 0.232 4.402 4.170 0.000 0.000 0.291 223 I C -0.172 176.115 176.117 0.283 0.000 1.006 223 I CA -1.281 60.148 61.300 0.214 0.000 1.265 223 I CB 0.123 38.185 38.000 0.104 0.000 1.387 223 I HN 0.553 nan 8.210 nan 0.000 0.475 224 Y N 5.030 125.351 120.300 0.035 0.000 2.610 224 Y HA 0.028 4.578 4.550 0.000 0.000 0.332 224 Y C 1.185 177.100 175.900 0.025 0.000 1.201 224 Y CA -0.599 57.518 58.100 0.029 0.000 1.465 224 Y CB 0.003 38.467 38.460 0.007 0.000 1.283 224 Y HN 0.554 nan 8.280 nan 0.000 0.563 225 D N 2.764 123.252 120.400 0.146 0.000 2.312 225 D HA 0.002 4.642 4.640 0.000 0.000 0.248 225 D C 0.884 177.246 176.300 0.103 0.000 1.086 225 D CA -0.523 53.534 54.000 0.095 0.000 0.948 225 D CB 1.055 41.887 40.800 0.054 0.000 1.162 225 D HN 0.613 nan 8.370 nan 0.000 0.446 226 Q N 0.861 120.707 119.800 0.076 0.000 2.364 226 Q HA -0.208 4.132 4.340 0.000 0.000 0.209 226 Q C 0.901 176.950 176.000 0.080 0.000 0.977 226 Q CA 1.360 57.209 55.803 0.076 0.000 0.885 226 Q CB -0.153 28.614 28.738 0.049 0.000 0.941 226 Q HN 0.633 nan 8.270 nan 0.000 0.464 227 E N 1.013 121.253 120.200 0.065 0.000 2.047 227 E HA -0.180 4.170 4.350 0.000 0.000 0.191 227 E C 1.851 178.496 176.600 0.075 0.000 0.987 227 E CA 1.144 57.576 56.400 0.054 0.000 0.799 227 E CB -0.044 29.675 29.700 0.032 0.000 0.752 227 E HN 0.578 nan 8.360 nan 0.000 0.449 228 E N 0.800 121.052 120.200 0.087 0.000 2.153 228 E HA -0.148 4.202 4.350 0.000 0.000 0.194 228 E C 2.071 178.850 176.600 0.300 0.000 0.988 228 E CA 0.789 57.262 56.400 0.121 0.000 0.811 228 E CB 0.254 29.971 29.700 0.028 0.000 0.746 228 E HN 0.012 nan 8.360 nan 0.000 0.466 229 V N 0.861 120.947 119.914 0.286 0.000 2.515 229 V HA -0.192 3.928 4.120 0.000 0.000 0.250 229 V C 2.296 178.588 176.094 0.329 0.000 1.058 229 V CA 1.730 64.228 62.300 0.330 0.000 1.064 229 V CB -0.381 31.548 31.823 0.177 0.000 0.675 229 V HN 0.156 nan 8.190 nan 0.000 0.461 230 K N 0.663 121.184 120.400 0.202 0.000 2.097 230 K HA -0.142 4.178 4.320 0.000 0.000 0.206 230 K C 1.975 178.646 176.600 0.118 0.000 1.049 230 K CA 1.267 57.633 56.287 0.132 0.000 0.933 230 K CB -0.184 32.359 32.500 0.072 0.000 0.717 230 K HN 0.347 nan 8.250 nan 0.000 0.442 231 K N -0.667 119.781 120.400 0.081 0.000 2.589 231 K HA -0.123 4.197 4.320 0.000 0.000 0.195 231 K C 0.636 177.073 176.600 -0.272 0.000 1.040 231 K CA 0.806 57.026 56.287 -0.113 0.000 0.950 231 K CB -0.016 32.351 32.500 -0.222 0.000 0.781 231 K HN 0.155 nan 8.250 nan 0.000 0.486 232 F N -0.076 119.890 119.950 0.028 0.000 2.704 232 F HA 0.188 4.715 4.527 0.000 0.000 0.304 232 F C 0.805 176.611 175.800 0.010 0.000 1.094 232 F CA -0.404 57.609 58.000 0.023 0.000 1.275 232 F CB 0.141 39.161 39.000 0.034 0.000 1.073 232 F HN -0.176 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.319 121.223 0.160 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.100 42.059 0.068 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502