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 3nhv_1_C DATA FIRST_RESID 16 DATA SEQUENCE ANPNEAYRHY XKKLSYETDI ADLSIDIKKG YEGIIVVDVR DAEAYKECHI DATA SEQUENCE PTAISIPGNK INEDTTKRLS KEKVIITYcW GPAcNGATKA AAKFAQLGFR DATA SEQUENCE VKELIGGIEY WRKENGEVEG TLGAKADLFW NXKKE 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.602 177.584 0.029 0.000 1.274 16 A CA 0.000 52.040 52.037 0.004 0.000 0.836 16 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 17 N N 0.454 119.172 118.700 0.030 0.000 2.415 17 N HA 0.216 4.956 4.740 -0.000 0.000 0.248 17 N C -1.938 173.612 175.510 0.066 0.000 1.271 17 N CA -0.202 52.873 53.050 0.041 0.000 0.913 17 N CB 0.857 39.364 38.487 0.032 0.000 1.129 17 N HN 0.124 nan 8.380 nan 0.000 0.444 18 P HA -0.135 nan 4.420 nan 0.000 0.216 18 P C 0.821 178.200 177.300 0.132 0.000 1.154 18 P CA 1.759 64.920 63.100 0.102 0.000 0.865 18 P CB 0.043 31.781 31.700 0.062 0.000 0.789 19 N N -0.751 118.006 118.700 0.094 0.000 2.069 19 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 19 N C 1.887 177.483 175.510 0.143 0.000 1.031 19 N CA 1.023 54.141 53.050 0.113 0.000 0.852 19 N CB -0.341 38.187 38.487 0.069 0.000 1.018 19 N HN 0.302 nan 8.380 nan 0.000 0.423 20 E N 0.741 120.998 120.200 0.096 0.000 2.106 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 20 E C 1.930 178.576 176.600 0.077 0.000 0.984 20 E CA 0.812 57.254 56.400 0.070 0.000 0.806 20 E CB 0.012 29.730 29.700 0.029 0.000 0.750 20 E HN 0.369 nan 8.360 nan 0.000 0.458 21 A N 0.411 123.298 122.820 0.112 0.000 1.898 21 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 21 A C 2.034 179.771 177.584 0.255 0.000 1.181 21 A CA 1.385 53.504 52.037 0.136 0.000 0.620 21 A CB -0.930 18.223 19.000 0.255 0.000 0.819 21 A HN 0.557 nan 8.150 nan 0.000 0.442 22 Y N 0.782 121.184 120.300 0.171 0.000 2.097 22 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 22 Y C 2.514 178.484 175.900 0.117 0.000 1.152 22 Y CA 2.122 60.325 58.100 0.172 0.000 1.136 22 Y CB -0.421 38.100 38.460 0.101 0.000 0.975 22 Y HN 0.257 nan 8.280 nan 0.000 0.498 23 R N -1.143 119.371 120.500 0.023 0.000 2.096 23 R HA -0.268 4.072 4.340 -0.000 0.000 0.240 23 R C 2.212 178.443 176.300 -0.115 0.000 1.139 23 R CA 1.830 57.877 56.100 -0.087 0.000 0.952 23 R CB -0.967 29.348 30.300 0.024 0.000 0.854 23 R HN 0.527 nan 8.270 nan 0.000 0.436 24 H N 0.092 119.065 119.070 -0.162 0.000 2.251 24 H HA -0.147 4.409 4.556 -0.000 0.000 0.294 24 H C 0.207 175.400 175.328 -0.225 0.000 1.078 24 H CA 1.536 57.443 56.048 -0.235 0.000 1.246 24 H CB -0.491 29.033 29.762 -0.396 0.000 1.358 24 H HN 0.027 nan 8.280 nan 0.000 0.488 28 K N 1.727 122.028 120.400 -0.164 0.000 2.044 28 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 28 K C 1.825 178.400 176.600 -0.040 0.000 1.049 28 K CA 1.848 58.091 56.287 -0.072 0.000 0.927 28 K CB -0.136 32.249 32.500 -0.191 0.000 0.713 28 K HN 0.257 nan 8.250 nan 0.000 0.443 29 L N 1.223 122.394 121.223 -0.087 0.000 2.275 29 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 29 L C 2.471 179.280 176.870 -0.101 0.000 1.119 29 L CA 1.261 56.061 54.840 -0.068 0.000 0.790 29 L CB -0.410 41.607 42.059 -0.069 0.000 0.919 29 L HN 0.388 nan 8.230 nan 0.000 0.443 30 S N -1.459 114.114 115.700 -0.212 0.000 2.489 30 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 30 S C 1.430 175.841 174.600 -0.315 0.000 0.995 30 S CA 0.445 58.458 58.200 -0.312 0.000 0.934 30 S CB -0.282 62.627 63.200 -0.483 0.000 0.771 30 S HN 0.419 nan 8.310 nan 0.000 0.522 31 Y N 2.392 122.679 120.300 -0.021 0.000 2.458 31 Y HA 0.416 4.966 4.550 -0.000 0.000 0.256 31 Y C 0.849 176.747 175.900 -0.003 0.000 1.159 31 Y CA -0.851 57.244 58.100 -0.008 0.000 1.261 31 Y CB 0.106 38.561 38.460 -0.008 0.000 1.119 31 Y HN 0.632 nan 8.280 nan 0.000 0.524 32 E N -1.783 118.482 120.200 0.108 0.000 2.459 32 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 32 E C -1.082 175.544 176.600 0.042 0.000 0.987 32 E CA -1.126 55.319 56.400 0.076 0.000 0.828 32 E CB 2.512 32.256 29.700 0.074 0.000 1.428 32 E HN -0.155 nan 8.360 nan 0.000 0.457 33 T N 0.009 114.589 114.554 0.043 0.000 2.957 33 T HA 0.316 4.666 4.350 -0.000 0.000 0.336 33 T C -2.040 172.686 174.700 0.044 0.000 1.462 33 T CA -0.505 61.617 62.100 0.037 0.000 1.073 33 T CB 1.400 70.292 68.868 0.040 0.000 1.319 33 T HN 0.681 nan 8.240 nan 0.000 0.485 34 D N 3.001 123.424 120.400 0.039 0.000 2.440 34 D HA 0.395 5.035 4.640 -0.000 0.000 0.258 34 D C 1.682 178.027 176.300 0.075 0.000 1.092 34 D CA -0.896 53.130 54.000 0.044 0.000 1.016 34 D CB 0.405 41.216 40.800 0.018 0.000 1.141 34 D HN 0.305 nan 8.370 nan 0.000 0.552 35 I N 0.180 120.805 120.570 0.091 0.000 2.248 35 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 35 I C 2.292 178.465 176.117 0.092 0.000 1.107 35 I CA 1.508 62.895 61.300 0.145 0.000 1.373 35 I CB -1.841 36.231 38.000 0.119 0.000 1.055 35 I HN 0.634 nan 8.210 nan 0.000 0.418 36 A N 1.145 123.987 122.820 0.036 0.000 1.835 36 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 36 A C 1.999 179.603 177.584 0.032 0.000 1.199 36 A CA 2.075 54.117 52.037 0.009 0.000 0.615 36 A CB -0.814 18.184 19.000 -0.004 0.000 0.838 36 A HN 0.383 nan 8.150 nan 0.000 0.444 37 D N -0.124 120.297 120.400 0.036 0.000 2.182 37 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 37 D C 1.896 178.240 176.300 0.073 0.000 0.986 37 D CA 0.895 54.916 54.000 0.036 0.000 0.847 37 D CB -0.386 40.428 40.800 0.024 0.000 0.942 37 D HN 0.423 nan 8.370 nan 0.000 0.467 38 L N 1.144 122.439 121.223 0.120 0.000 2.005 38 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 38 L C 2.506 179.521 176.870 0.241 0.000 1.072 38 L CA 1.607 56.552 54.840 0.175 0.000 0.744 38 L CB -0.379 41.812 42.059 0.221 0.000 0.895 38 L HN 0.084 nan 8.230 nan 0.000 0.433 39 S N -0.121 115.753 115.700 0.290 0.000 2.402 39 S HA -0.253 4.217 4.470 -0.000 0.000 0.233 39 S C 1.834 176.515 174.600 0.135 0.000 1.030 39 S CA 1.494 59.834 58.200 0.234 0.000 1.003 39 S CB -0.856 62.325 63.200 -0.032 0.000 0.813 39 S HN 0.446 nan 8.310 nan 0.000 0.477 40 I N 2.366 122.986 120.570 0.085 0.000 2.110 40 I HA -0.167 4.003 4.170 -0.000 0.000 0.236 40 I C 2.302 178.460 176.117 0.069 0.000 1.068 40 I CA 1.753 63.082 61.300 0.049 0.000 1.333 40 I CB -0.556 37.451 38.000 0.013 0.000 1.054 40 I HN 0.222 nan 8.210 nan 0.000 0.402 41 D N 0.806 121.256 120.400 0.084 0.000 2.271 41 D HA -0.162 4.478 4.640 -0.000 0.000 0.207 41 D C 2.070 178.469 176.300 0.166 0.000 0.983 41 D CA 1.198 55.282 54.000 0.139 0.000 0.878 41 D CB 0.020 40.943 40.800 0.204 0.000 0.920 41 D HN 0.284 nan 8.370 nan 0.000 0.479 42 I N 0.712 121.372 120.570 0.149 0.000 2.400 42 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 42 I C 2.244 178.435 176.117 0.122 0.000 1.109 42 I CA 0.706 62.092 61.300 0.142 0.000 1.425 42 I CB -0.598 37.522 38.000 0.200 0.000 1.094 42 I HN -0.052 nan 8.210 nan 0.000 0.425 43 K N 1.028 121.495 120.400 0.111 0.000 2.057 43 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 43 K C 1.622 178.261 176.600 0.065 0.000 1.049 43 K CA 1.042 57.375 56.287 0.077 0.000 0.931 43 K CB 0.018 32.549 32.500 0.051 0.000 0.714 43 K HN 0.215 nan 8.250 nan 0.000 0.440 44 K N 0.058 120.499 120.400 0.070 0.000 2.522 44 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 44 K C 0.438 177.096 176.600 0.096 0.000 1.026 44 K CA 0.468 56.795 56.287 0.067 0.000 1.119 44 K CB 0.489 33.017 32.500 0.048 0.000 0.856 44 K HN 0.369 nan 8.250 nan 0.000 0.513 45 G N 2.422 111.284 108.800 0.103 0.000 2.356 45 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.296 45 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.296 45 G C -0.153 174.831 174.900 0.140 0.000 1.022 45 G CA 0.238 45.398 45.100 0.099 0.000 0.961 45 G HN 0.443 nan 8.290 nan 0.000 0.510 46 Y N 0.319 120.632 120.300 0.020 0.000 2.597 46 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 46 Y C 1.097 177.006 175.900 0.013 0.000 1.216 46 Y CA 0.089 58.198 58.100 0.016 0.000 1.463 46 Y CB 0.681 39.150 38.460 0.016 0.000 1.303 46 Y HN 0.333 nan 8.280 nan 0.000 0.576 47 E N 3.001 122.915 120.200 -0.477 0.000 2.624 47 E HA 0.148 4.498 4.350 -0.000 0.000 0.210 47 E C 1.060 177.292 176.600 -0.613 0.000 0.997 47 E CA 0.288 56.441 56.400 -0.413 0.000 0.999 47 E CB 0.473 30.058 29.700 -0.191 0.000 1.040 47 E HN 0.980 nan 8.360 nan 0.000 0.469 48 G N 1.574 109.559 108.800 -1.358 0.000 2.985 48 G HA2 0.143 4.102 3.960 -0.000 0.000 0.209 48 G HA3 0.143 4.102 3.960 -0.000 0.000 0.209 48 G C 0.749 175.426 174.900 -0.372 0.000 1.165 48 G CA 0.033 44.638 45.100 -0.824 0.000 0.776 48 G HN 0.210 nan 8.290 nan 0.000 0.541 49 I N -3.196 117.176 120.570 -0.330 0.000 3.002 49 I HA 0.725 4.895 4.170 -0.000 0.000 0.310 49 I C -1.264 174.791 176.117 -0.103 0.000 1.087 49 I CA -1.757 59.477 61.300 -0.109 0.000 1.017 49 I CB 2.557 40.560 38.000 0.006 0.000 1.226 49 I HN -0.255 nan 8.210 nan 0.000 0.443 50 I N 3.843 124.358 120.570 -0.091 0.000 2.517 50 I HA 0.257 4.427 4.170 -0.000 0.000 0.280 50 I C -0.756 175.292 176.117 -0.115 0.000 1.061 50 I CA -0.793 60.447 61.300 -0.100 0.000 1.091 50 I CB 1.961 39.893 38.000 -0.114 0.000 1.205 50 I HN 0.322 nan 8.210 nan 0.000 0.459 51 V N 7.069 126.943 119.914 -0.066 0.000 2.439 51 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 51 V C 0.232 176.297 176.094 -0.048 0.000 1.040 51 V CA -0.293 61.990 62.300 -0.028 0.000 1.002 51 V CB 1.141 32.970 31.823 0.010 0.000 1.000 51 V HN 0.370 nan 8.190 nan 0.000 0.477 52 V N 4.341 124.188 119.914 -0.113 0.000 2.384 52 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 52 V C -0.046 175.818 176.094 -0.383 0.000 1.020 52 V CA -0.676 61.511 62.300 -0.189 0.000 0.850 52 V CB 1.822 33.534 31.823 -0.186 0.000 0.987 52 V HN 0.829 nan 8.190 nan 0.000 0.436 53 D N 3.533 123.656 120.400 -0.462 0.000 2.316 53 D HA 0.226 4.866 4.640 -0.000 0.000 0.245 53 D C 0.592 176.614 176.300 -0.464 0.000 1.171 53 D CA 0.020 53.537 54.000 -0.805 0.000 0.856 53 D CB 2.126 42.716 40.800 -0.351 0.000 1.090 53 D HN 0.285 nan 8.370 nan 0.000 0.476 54 V N 4.605 124.252 119.914 -0.446 0.000 3.506 54 V HA 0.021 4.141 4.120 -0.000 0.000 0.263 54 V C 1.414 177.407 176.094 -0.167 0.000 1.203 54 V CA 0.402 62.566 62.300 -0.227 0.000 1.133 54 V CB -0.306 31.430 31.823 -0.146 0.000 0.802 54 V HN 0.422 nan 8.190 nan 0.000 0.459 55 R N 0.849 121.231 120.500 -0.197 0.000 2.919 55 R HA 0.077 4.417 4.340 -0.000 0.000 0.284 55 R C 0.117 176.406 176.300 -0.020 0.000 1.104 55 R CA -0.141 55.907 56.100 -0.088 0.000 1.207 55 R CB -0.026 30.152 30.300 -0.203 0.000 1.162 55 R HN 0.236 nan 8.270 nan 0.000 0.561 56 D N -0.053 120.400 120.400 0.089 0.000 2.419 56 D HA -0.029 4.611 4.640 -0.000 0.000 0.236 56 D C 0.962 177.307 176.300 0.075 0.000 1.165 56 D CA 0.460 54.517 54.000 0.094 0.000 0.882 56 D CB 0.738 41.646 40.800 0.179 0.000 1.201 56 D HN 0.608 nan 8.370 nan 0.000 0.443 57 A N 2.090 124.933 122.820 0.039 0.000 1.908 57 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 57 A C 1.953 179.608 177.584 0.118 0.000 1.181 57 A CA 1.772 53.825 52.037 0.027 0.000 0.627 57 A CB -0.384 18.613 19.000 -0.006 0.000 0.818 57 A HN 0.568 nan 8.150 nan 0.000 0.445 58 E N 0.093 120.370 120.200 0.128 0.000 2.077 58 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 58 E C 2.063 178.772 176.600 0.182 0.000 0.989 58 E CA 1.475 57.964 56.400 0.148 0.000 0.800 58 E CB -0.498 29.284 29.700 0.137 0.000 0.746 58 E HN 0.483 nan 8.360 nan 0.000 0.452 59 A N -0.300 122.647 122.820 0.211 0.000 1.902 59 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 59 A C 2.230 179.895 177.584 0.133 0.000 1.181 59 A CA 1.653 53.814 52.037 0.207 0.000 0.623 59 A CB -1.057 18.087 19.000 0.240 0.000 0.818 59 A HN 0.518 nan 8.150 nan 0.000 0.443 60 Y N 0.608 120.917 120.300 0.015 0.000 2.049 60 Y HA -0.265 4.285 4.550 -0.000 0.000 0.277 60 Y C 2.355 178.363 175.900 0.181 0.000 1.143 60 Y CA 2.566 60.689 58.100 0.037 0.000 1.115 60 Y CB -0.456 37.963 38.460 -0.069 0.000 0.975 60 Y HN 0.270 nan 8.280 nan 0.000 0.487 61 K N 0.220 120.851 120.400 0.384 0.000 2.228 61 K HA -0.263 4.057 4.320 -0.000 0.000 0.205 61 K C 1.976 178.633 176.600 0.096 0.000 1.045 61 K CA 2.114 58.557 56.287 0.260 0.000 0.931 61 K CB -0.196 32.438 32.500 0.224 0.000 0.727 61 K HN 0.566 nan 8.250 nan 0.000 0.458 62 E N -1.175 119.072 120.200 0.078 0.000 2.076 62 E HA -0.066 4.283 4.350 -0.000 0.000 0.190 62 E C -0.249 176.323 176.600 -0.048 0.000 0.979 62 E CA 0.799 57.219 56.400 0.033 0.000 0.807 62 E CB 0.382 30.130 29.700 0.081 0.000 0.761 62 E HN 0.298 nan 8.360 nan 0.000 0.454 63 C N 1.124 120.367 119.300 -0.095 0.000 3.097 63 C HA 0.353 4.813 4.460 -0.000 0.000 0.422 63 C C -1.544 173.318 174.990 -0.214 0.000 0.999 63 C CA -0.818 58.084 59.018 -0.194 0.000 1.235 63 C CB -0.322 27.363 27.740 -0.091 0.000 1.615 63 C HN 0.568 nan 8.230 nan 0.000 0.553 64 H N 2.781 121.670 119.070 -0.302 0.000 2.977 64 H HA 0.787 5.343 4.556 -0.000 0.000 0.350 64 H C -0.794 174.353 175.328 -0.302 0.000 1.238 64 H CA -1.142 54.715 56.048 -0.320 0.000 1.124 64 H CB 0.580 29.963 29.762 -0.633 0.000 1.866 64 H HN 0.592 nan 8.280 nan 0.000 0.550 65 I N 1.797 122.269 120.570 -0.164 0.000 2.575 65 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 65 I C -2.141 173.859 176.117 -0.195 0.000 1.085 65 I CA -1.912 59.073 61.300 -0.524 0.000 1.403 65 I CB 0.868 38.220 38.000 -1.081 0.000 1.409 65 I HN 0.402 nan 8.210 nan 0.000 0.557 66 P HA -0.050 nan 4.420 nan 0.000 0.264 66 P C 0.463 177.747 177.300 -0.027 0.000 1.183 66 P CA 0.685 63.764 63.100 -0.035 0.000 0.763 66 P CB 0.542 32.256 31.700 0.023 0.000 0.807 67 T N 0.218 114.792 114.554 0.033 0.000 6.412 67 T HA -0.219 4.131 4.350 -0.000 0.000 0.279 67 T C 0.387 175.098 174.700 0.020 0.000 2.177 67 T CA 1.056 63.170 62.100 0.023 0.000 3.599 67 T CB -1.474 67.399 68.868 0.008 0.000 1.259 67 T HN 0.682 nan 8.240 nan 0.000 1.146 68 A N 0.989 123.835 122.820 0.042 0.000 2.331 68 A HA 0.710 5.030 4.320 -0.000 0.000 0.283 68 A C 0.452 178.078 177.584 0.070 0.000 1.142 68 A CA -0.428 51.650 52.037 0.067 0.000 0.812 68 A CB 0.192 19.294 19.000 0.170 0.000 1.074 68 A HN 0.869 nan 8.150 nan 0.000 0.497 69 I N -0.226 120.344 120.570 -0.001 0.000 2.918 69 I HA 0.714 4.884 4.170 -0.000 0.000 0.316 69 I C 0.208 176.140 176.117 -0.308 0.000 1.001 69 I CA -0.603 60.630 61.300 -0.112 0.000 1.142 69 I CB 1.918 39.845 38.000 -0.122 0.000 1.356 69 I HN 0.447 nan 8.210 nan 0.000 0.524 70 S N 4.375 119.670 115.700 -0.674 0.000 2.433 70 S HA 0.653 5.123 4.470 -0.000 0.000 0.310 70 S C -0.665 173.668 174.600 -0.444 0.000 1.097 70 S CA -0.616 57.065 58.200 -0.864 0.000 1.103 70 S CB 0.378 62.611 63.200 -1.611 0.000 0.992 70 S HN 0.496 nan 8.310 nan 0.000 0.469 71 I N 6.282 126.666 120.570 -0.310 0.000 2.603 71 I HA 0.308 4.478 4.170 -0.000 0.000 0.276 71 I C -2.674 173.342 176.117 -0.169 0.000 1.133 71 I CA -2.037 59.142 61.300 -0.201 0.000 1.070 71 I CB 1.108 39.034 38.000 -0.125 0.000 1.215 71 I HN 0.397 nan 8.210 nan 0.000 0.487 72 P HA 0.013 nan 4.420 nan 0.000 0.261 72 P C 1.352 178.587 177.300 -0.109 0.000 1.173 72 P CA 0.528 63.558 63.100 -0.116 0.000 0.760 72 P CB 0.897 32.545 31.700 -0.087 0.000 0.783 73 G N 3.910 112.654 108.800 -0.093 0.000 2.505 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 73 G C 1.018 175.860 174.900 -0.096 0.000 1.145 73 G CA 1.048 46.095 45.100 -0.087 0.000 0.761 73 G HN 0.754 nan 8.290 nan 0.000 0.571 74 N N -0.784 117.869 118.700 -0.078 0.000 2.571 74 N HA 0.023 4.763 4.740 -0.000 0.000 0.189 74 N C 1.315 176.774 175.510 -0.085 0.000 1.154 74 N CA 0.345 53.352 53.050 -0.072 0.000 0.907 74 N CB 0.115 38.573 38.487 -0.049 0.000 0.977 74 N HN 0.087 nan 8.380 nan 0.000 0.449 75 K N 0.592 120.928 120.400 -0.107 0.000 2.387 75 K HA 0.217 4.537 4.320 -0.000 0.000 0.203 75 K C -0.078 176.423 176.600 -0.165 0.000 1.030 75 K CA -0.361 55.856 56.287 -0.117 0.000 1.099 75 K CB 0.664 33.100 32.500 -0.106 0.000 0.863 75 K HN 0.241 nan 8.250 nan 0.000 0.529 76 I N 3.837 124.275 120.570 -0.219 0.000 2.578 76 I HA -0.052 4.118 4.170 -0.000 0.000 0.286 76 I C 0.214 176.162 176.117 -0.281 0.000 1.126 76 I CA 0.385 61.471 61.300 -0.356 0.000 1.380 76 I CB -1.107 36.590 38.000 -0.506 0.000 1.408 76 I HN 0.256 nan 8.210 nan 0.000 0.532 77 N N 3.628 122.180 118.700 -0.246 0.000 3.308 77 N HA 0.190 4.930 4.740 -0.000 0.000 0.276 77 N C 0.101 175.551 175.510 -0.100 0.000 1.533 77 N CA -0.816 52.144 53.050 -0.149 0.000 0.878 77 N CB 0.791 39.216 38.487 -0.103 0.000 1.566 77 N HN 0.307 nan 8.380 nan 0.000 0.546 78 E N -0.560 119.615 120.200 -0.043 0.000 2.110 78 E HA -0.175 4.174 4.350 -0.000 0.000 0.193 78 E C 0.106 176.703 176.600 -0.005 0.000 0.988 78 E CA 1.484 57.884 56.400 0.001 0.000 0.804 78 E CB -0.230 29.472 29.700 0.003 0.000 0.745 78 E HN 0.508 nan 8.360 nan 0.000 0.458 79 D N 0.511 120.894 120.400 -0.028 0.000 2.097 79 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 79 D C 2.238 178.518 176.300 -0.035 0.000 0.989 79 D CA 2.057 56.040 54.000 -0.028 0.000 0.827 79 D CB -0.375 40.404 40.800 -0.035 0.000 0.966 79 D HN 0.303 nan 8.370 nan 0.000 0.456 80 T N -1.930 112.587 114.554 -0.062 0.000 3.088 80 T HA -0.028 4.322 4.350 -0.000 0.000 0.259 80 T C 1.585 176.247 174.700 -0.062 0.000 1.122 80 T CA 1.180 63.234 62.100 -0.076 0.000 1.095 80 T CB -0.180 68.619 68.868 -0.116 0.000 0.930 80 T HN 0.111 nan 8.240 nan 0.000 0.508 81 T N -0.724 113.809 114.554 -0.036 0.000 3.174 81 T HA 0.291 4.641 4.350 -0.000 0.000 0.269 81 T C 1.435 176.229 174.700 0.156 0.000 1.017 81 T CA -0.419 61.704 62.100 0.039 0.000 0.899 81 T CB 0.012 68.878 68.868 -0.002 0.000 1.077 81 T HN 0.610 nan 8.240 nan 0.000 0.552 82 K N 1.191 121.640 120.400 0.081 0.000 2.211 82 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 82 K C 1.918 178.563 176.600 0.076 0.000 1.050 82 K CA 0.436 56.768 56.287 0.076 0.000 0.945 82 K CB -0.036 32.483 32.500 0.032 0.000 0.732 82 K HN 0.074 nan 8.250 nan 0.000 0.451 83 R N 1.055 121.594 120.500 0.066 0.000 2.317 83 R HA 0.251 4.591 4.340 -0.000 0.000 0.208 83 R C 0.300 176.649 176.300 0.081 0.000 0.914 83 R CA 0.119 56.251 56.100 0.053 0.000 1.060 83 R CB -0.174 30.140 30.300 0.023 0.000 1.015 83 R HN 0.254 nan 8.270 nan 0.000 0.498 84 L N 2.017 123.331 121.223 0.151 0.000 2.305 84 L HA 0.217 4.557 4.340 -0.000 0.000 0.281 84 L C 0.447 177.487 176.870 0.284 0.000 1.085 84 L CA -0.510 54.459 54.840 0.216 0.000 0.813 84 L CB 1.308 43.515 42.059 0.247 0.000 1.157 84 L HN -0.045 nan 8.230 nan 0.000 0.436 85 S N 1.893 117.708 115.700 0.192 0.000 2.465 85 S HA 0.221 4.691 4.470 -0.000 0.000 0.279 85 S C 0.696 175.372 174.600 0.127 0.000 1.201 85 S CA -0.962 57.306 58.200 0.113 0.000 1.053 85 S CB 1.194 64.422 63.200 0.047 0.000 0.953 85 S HN 0.482 nan 8.310 nan 0.000 0.488 86 K N 2.469 122.845 120.400 -0.039 0.000 2.585 86 K HA -0.060 4.260 4.320 -0.000 0.000 0.194 86 K C 0.996 177.580 176.600 -0.028 0.000 1.037 86 K CA 0.727 56.919 56.287 -0.159 0.000 0.964 86 K CB -0.129 32.175 32.500 -0.326 0.000 0.787 86 K HN 0.758 nan 8.250 nan 0.000 0.488 87 E N 0.623 120.825 120.200 0.003 0.000 2.318 87 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 87 E C 0.096 176.705 176.600 0.015 0.000 0.998 87 E CA 0.476 56.878 56.400 0.003 0.000 0.859 87 E CB 0.321 30.018 29.700 -0.006 0.000 0.812 87 E HN 0.257 nan 8.360 nan 0.000 0.492 88 K N 0.729 121.148 120.400 0.032 0.000 2.090 88 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 88 K C -0.507 176.118 176.600 0.042 0.000 0.995 88 K CA -0.520 55.770 56.287 0.005 0.000 0.914 88 K CB 2.102 34.586 32.500 -0.026 0.000 1.057 88 K HN -0.204 nan 8.250 nan 0.000 0.462 89 V N 2.843 122.765 119.914 0.013 0.000 2.439 89 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 89 V C -0.228 175.836 176.094 -0.051 0.000 1.039 89 V CA -0.758 61.553 62.300 0.018 0.000 0.913 89 V CB 1.057 32.905 31.823 0.041 0.000 0.983 89 V HN 0.484 nan 8.190 nan 0.000 0.460 90 I N 5.940 126.437 120.570 -0.121 0.000 2.395 90 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 90 I C -0.146 175.823 176.117 -0.246 0.000 1.023 90 I CA 0.157 61.264 61.300 -0.322 0.000 1.350 90 I CB 0.927 38.466 38.000 -0.768 0.000 1.409 90 I HN 0.274 nan 8.210 nan 0.000 0.507 91 I N 5.657 126.099 120.570 -0.214 0.000 2.420 91 I HA 0.253 4.423 4.170 -0.000 0.000 0.282 91 I C 0.231 176.286 176.117 -0.103 0.000 1.019 91 I CA -0.428 60.812 61.300 -0.101 0.000 1.130 91 I CB 1.140 39.127 38.000 -0.021 0.000 1.262 91 I HN 0.605 nan 8.210 nan 0.000 0.454 92 T N 4.059 118.557 114.554 -0.094 0.000 2.928 92 T HA 0.760 5.110 4.350 -0.000 0.000 0.284 92 T C -0.655 174.092 174.700 0.077 0.000 1.008 92 T CA -0.502 61.555 62.100 -0.070 0.000 1.057 92 T CB 1.900 70.733 68.868 -0.057 0.000 1.018 92 T HN 0.459 nan 8.240 nan 0.000 0.493 93 Y N -1.007 119.261 120.300 -0.054 0.000 2.552 93 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 93 Y C -0.736 175.134 175.900 -0.050 0.000 1.094 93 Y CA -1.738 56.338 58.100 -0.040 0.000 1.028 93 Y CB 0.652 39.076 38.460 -0.060 0.000 1.321 93 Y HN 1.006 nan 8.280 nan 0.000 0.456 94 c N 2.185 120.899 118.600 0.190 0.000 3.590 94 c HA 0.476 5.046 4.570 -0.000 0.000 0.338 94 c C 1.066 175.252 174.090 0.159 0.000 3.308 94 c CA -0.587 55.788 56.329 0.076 0.000 1.716 94 c CB 0.117 42.685 42.510 0.098 0.000 3.622 94 c HN 1.106 nan 8.230 nan 0.000 0.515 95 W N 1.091 122.488 121.300 0.161 0.000 2.354 95 W HA 0.309 4.969 4.660 0.000 0.000 0.315 95 W C 1.352 177.992 176.519 0.201 0.000 1.206 95 W CA 2.224 59.684 57.345 0.192 0.000 1.290 95 W CB -0.510 29.071 29.460 0.202 0.000 1.152 95 W HN 1.047 nan 8.180 nan 0.000 0.489 96 G N -3.647 105.413 108.800 0.432 0.000 2.364 96 G HA2 0.125 4.085 3.960 -0.000 0.000 0.286 96 G HA3 0.125 4.085 3.960 -0.000 0.000 0.286 96 G C -2.472 172.595 174.900 0.279 0.000 1.241 96 G CA -0.412 44.905 45.100 0.360 0.000 0.887 96 G HN -0.360 nan 8.290 nan 0.000 0.484 97 P HA 0.045 nan 4.420 nan 0.000 0.221 97 P C 1.615 179.011 177.300 0.159 0.000 1.145 97 P CA 2.080 65.283 63.100 0.172 0.000 0.795 97 P CB 0.179 31.974 31.700 0.159 0.000 0.775 98 A N -2.102 120.837 122.820 0.198 0.000 2.218 98 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 98 A C 1.047 178.705 177.584 0.124 0.000 1.168 98 A CA 0.112 52.242 52.037 0.155 0.000 0.804 98 A CB -0.946 18.159 19.000 0.175 0.000 0.834 98 A HN 0.338 nan 8.150 nan 0.000 0.482 99 c N -0.774 117.914 118.600 0.146 0.000 2.365 99 c HA 0.539 5.109 4.570 -0.000 0.000 0.349 99 c C 1.081 175.213 174.090 0.070 0.000 1.191 99 c CA -0.564 55.822 56.329 0.096 0.000 2.114 99 c CB 0.341 42.950 42.510 0.166 0.000 2.367 99 c HN 0.612 nan 8.230 nan 0.000 0.530 100 N N 1.312 120.028 118.700 0.026 0.000 2.184 100 N HA 0.136 4.876 4.740 -0.000 0.000 0.206 100 N C 1.675 177.192 175.510 0.012 0.000 1.151 100 N CA 0.568 53.629 53.050 0.019 0.000 0.878 100 N CB 0.243 38.731 38.487 0.001 0.000 1.014 100 N HN 0.956 nan 8.380 nan 0.000 0.512 101 G N 1.306 110.111 108.800 0.008 0.000 2.529 101 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 101 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 101 G C 1.556 176.462 174.900 0.008 0.000 1.177 101 G CA 1.201 46.299 45.100 -0.003 0.000 0.773 101 G HN 0.347 nan 8.290 nan 0.000 0.573 102 A N 0.056 122.893 122.820 0.029 0.000 1.917 102 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 102 A C 2.563 180.168 177.584 0.036 0.000 1.182 102 A CA 2.794 54.853 52.037 0.037 0.000 0.633 102 A CB -1.104 17.938 19.000 0.069 0.000 0.819 102 A HN 0.374 nan 8.150 nan 0.000 0.448 103 T N 0.084 114.656 114.554 0.030 0.000 2.674 103 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 103 T C 1.900 176.607 174.700 0.011 0.000 1.039 103 T CA 1.707 63.818 62.100 0.017 0.000 1.150 103 T CB -0.246 68.628 68.868 0.009 0.000 0.864 103 T HN 0.598 nan 8.240 nan 0.000 0.427 104 K N 1.394 121.797 120.400 0.005 0.000 2.097 104 K HA 0.062 4.381 4.320 -0.000 0.000 0.206 104 K C 2.706 179.312 176.600 0.011 0.000 1.049 104 K CA 1.130 57.415 56.287 -0.003 0.000 0.933 104 K CB -0.320 32.170 32.500 -0.017 0.000 0.717 104 K HN 0.295 nan 8.250 nan 0.000 0.442 105 A N 1.732 124.571 122.820 0.032 0.000 1.902 105 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 105 A C 2.419 180.120 177.584 0.195 0.000 1.181 105 A CA 1.804 53.895 52.037 0.090 0.000 0.623 105 A CB -0.714 18.354 19.000 0.113 0.000 0.818 105 A HN 0.328 nan 8.150 nan 0.000 0.443 106 A N -0.070 122.828 122.820 0.131 0.000 1.908 106 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 106 A C 2.510 180.168 177.584 0.124 0.000 1.181 106 A CA 2.238 54.352 52.037 0.128 0.000 0.627 106 A CB -1.029 18.006 19.000 0.059 0.000 0.818 106 A HN 1.074 nan 8.150 nan 0.000 0.445 107 A N -0.274 122.582 122.820 0.060 0.000 1.877 107 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 107 A C 2.124 179.735 177.584 0.045 0.000 1.186 107 A CA 1.822 53.879 52.037 0.033 0.000 0.620 107 A CB -0.437 18.561 19.000 -0.002 0.000 0.822 107 A HN 0.546 nan 8.150 nan 0.000 0.443 108 K N -1.580 118.831 120.400 0.018 0.000 2.057 108 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 108 K C 1.669 178.248 176.600 -0.036 0.000 1.049 108 K CA 1.479 57.736 56.287 -0.050 0.000 0.931 108 K CB -0.323 32.089 32.500 -0.147 0.000 0.714 108 K HN 0.451 nan 8.250 nan 0.000 0.440 109 F N 0.971 120.907 119.950 -0.023 0.000 2.186 109 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 109 F C 2.412 178.298 175.800 0.144 0.000 1.090 109 F CA 1.258 59.247 58.000 -0.018 0.000 1.307 109 F CB -0.387 38.538 39.000 -0.124 0.000 1.019 109 F HN 0.016 nan 8.300 nan 0.000 0.489 110 A N -0.934 122.056 122.820 0.284 0.000 2.014 110 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 110 A C 2.127 179.808 177.584 0.162 0.000 1.163 110 A CA 1.344 53.511 52.037 0.217 0.000 0.652 110 A CB -0.767 18.318 19.000 0.142 0.000 0.808 110 A HN 0.460 nan 8.150 nan 0.000 0.449 111 Q N -0.422 119.450 119.800 0.121 0.000 2.224 111 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 111 Q C 1.123 177.177 176.000 0.090 0.000 0.970 111 Q CA 0.864 56.711 55.803 0.073 0.000 0.865 111 Q CB -0.148 28.609 28.738 0.032 0.000 0.922 111 Q HN 0.656 nan 8.270 nan 0.000 0.445 112 L N -0.257 121.066 121.223 0.167 0.000 2.645 112 L HA 0.183 4.523 4.340 -0.000 0.000 0.234 112 L C 1.050 178.010 176.870 0.150 0.000 1.165 112 L CA 0.404 55.370 54.840 0.209 0.000 0.944 112 L CB -0.011 42.274 42.059 0.377 0.000 1.149 112 L HN 0.455 nan 8.230 nan 0.000 0.446 113 G N -0.672 108.193 108.800 0.108 0.000 2.148 113 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 113 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 113 G C 0.180 175.056 174.900 -0.039 0.000 0.981 113 G CA -0.139 44.958 45.100 -0.004 0.000 0.670 113 G HN 0.222 nan 8.290 nan 0.000 0.528 114 F N -0.219 119.790 119.950 0.097 0.000 2.368 114 F HA 0.722 5.248 4.527 -0.000 0.000 0.315 114 F C 1.113 176.958 175.800 0.076 0.000 1.145 114 F CA -0.790 57.271 58.000 0.102 0.000 1.095 114 F CB 0.707 39.819 39.000 0.186 0.000 1.286 114 F HN -0.112 nan 8.300 nan 0.000 0.530 115 R N 1.718 122.380 120.500 0.270 0.000 2.265 115 R HA 0.567 4.907 4.340 -0.000 0.000 0.328 115 R C -1.509 174.864 176.300 0.121 0.000 0.969 115 R CA -0.394 55.798 56.100 0.154 0.000 0.832 115 R CB 1.031 31.391 30.300 0.099 0.000 1.139 115 R HN 0.569 nan 8.270 nan 0.000 0.457 116 V N 3.714 123.692 119.914 0.107 0.000 3.040 116 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 116 V C -1.128 175.004 176.094 0.064 0.000 1.115 116 V CA -0.765 61.552 62.300 0.027 0.000 0.998 116 V CB 2.556 34.377 31.823 -0.005 0.000 1.042 116 V HN 0.704 nan 8.190 nan 0.000 0.433 117 K N 2.926 123.336 120.400 0.017 0.000 2.498 117 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 117 K C -1.281 175.337 176.600 0.030 0.000 0.933 117 K CA -0.686 55.634 56.287 0.054 0.000 0.806 117 K CB 2.421 34.947 32.500 0.043 0.000 1.301 117 K HN 0.883 nan 8.250 nan 0.000 0.432 118 E N 2.708 122.943 120.200 0.059 0.000 2.231 118 E HA 0.287 4.637 4.350 -0.000 0.000 0.277 118 E C -0.899 175.741 176.600 0.067 0.000 0.999 118 E CA -0.923 55.510 56.400 0.055 0.000 0.827 118 E CB 1.419 31.154 29.700 0.058 0.000 1.101 118 E HN 0.233 nan 8.360 nan 0.000 0.393 119 L N 4.658 125.932 121.223 0.085 0.000 2.261 119 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 119 L C -0.353 176.573 176.870 0.093 0.000 1.059 119 L CA -0.483 54.410 54.840 0.089 0.000 0.816 119 L CB 0.464 42.584 42.059 0.102 0.000 1.191 119 L HN 0.620 nan 8.230 nan 0.000 0.431 120 I N 2.792 123.403 120.570 0.069 0.000 2.575 120 I HA 0.654 4.824 4.170 -0.000 0.000 0.285 120 I C 1.071 177.222 176.117 0.057 0.000 1.085 120 I CA 0.341 61.675 61.300 0.056 0.000 1.403 120 I CB 0.802 38.817 38.000 0.025 0.000 1.409 120 I HN 0.838 nan 8.210 nan 0.000 0.557 121 G N 2.958 111.799 108.800 0.068 0.000 2.308 121 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.221 121 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.221 121 G C 0.858 175.908 174.900 0.250 0.000 1.032 121 G CA -0.069 45.101 45.100 0.116 0.000 0.623 121 G HN 2.131 nan 8.290 nan 0.000 0.506 122 G N -0.337 108.574 108.800 0.186 0.000 2.740 122 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.250 122 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.250 122 G C 0.975 175.938 174.900 0.104 0.000 1.358 122 G CA 0.320 45.530 45.100 0.184 0.000 0.897 122 G HN 1.459 nan 8.290 nan 0.000 0.567 123 I N 0.344 120.925 120.570 0.019 0.000 2.756 123 I HA -0.034 4.136 4.170 -0.000 0.000 0.262 123 I C 2.344 178.518 176.117 0.095 0.000 1.225 123 I CA 2.156 63.419 61.300 -0.062 0.000 1.472 123 I CB -0.246 37.667 38.000 -0.146 0.000 1.094 123 I HN 0.815 nan 8.210 nan 0.000 0.454 124 E N 0.384 120.669 120.200 0.142 0.000 2.051 124 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 124 E C 1.777 178.360 176.600 -0.027 0.000 0.991 124 E CA 1.656 58.091 56.400 0.058 0.000 0.799 124 E CB -0.299 29.477 29.700 0.128 0.000 0.748 124 E HN 0.614 nan 8.360 nan 0.000 0.449 125 Y N -0.603 119.744 120.300 0.079 0.000 2.519 125 Y HA -0.096 4.454 4.550 -0.000 0.000 0.287 125 Y C 1.924 177.849 175.900 0.042 0.000 1.128 125 Y CA 0.722 58.854 58.100 0.053 0.000 1.282 125 Y CB -0.075 38.422 38.460 0.060 0.000 1.027 125 Y HN 0.360 nan 8.280 nan 0.000 0.551 126 W N 1.437 122.746 121.300 0.016 0.000 2.374 126 W HA -0.171 4.488 4.660 -0.000 0.000 0.288 126 W C 1.319 177.795 176.519 -0.072 0.000 1.218 126 W CA 1.613 58.926 57.345 -0.053 0.000 1.245 126 W CB -0.097 29.277 29.460 -0.143 0.000 1.126 126 W HN 0.083 nan 8.180 nan 0.000 0.545 127 R N 0.263 120.787 120.500 0.039 0.000 2.066 127 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 127 R C 2.232 178.444 176.300 -0.147 0.000 1.122 127 R CA 0.810 56.874 56.100 -0.061 0.000 0.974 127 R CB -0.542 29.751 30.300 -0.012 0.000 0.871 127 R HN 0.049 nan 8.270 nan 0.000 0.435 128 K N 1.000 121.293 120.400 -0.179 0.000 2.360 128 K HA -0.140 4.179 4.320 -0.000 0.000 0.201 128 K C 0.644 177.159 176.600 -0.141 0.000 1.046 128 K CA 1.054 57.217 56.287 -0.207 0.000 0.940 128 K CB 0.053 32.313 32.500 -0.401 0.000 0.748 128 K HN 0.243 nan 8.250 nan 0.000 0.465 129 E N 0.847 120.955 120.200 -0.152 0.000 2.405 129 E HA 0.037 4.387 4.350 -0.000 0.000 0.214 129 E C -0.728 175.717 176.600 -0.259 0.000 1.101 129 E CA -0.337 55.964 56.400 -0.165 0.000 1.254 129 E CB 0.025 29.640 29.700 -0.141 0.000 1.240 129 E HN 0.140 nan 8.360 nan 0.000 0.439 130 N N 0.781 119.351 118.700 -0.218 0.000 2.716 130 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 130 N C -0.460 174.861 175.510 -0.315 0.000 1.033 130 N CA 0.935 53.859 53.050 -0.209 0.000 0.727 130 N CB -0.598 37.798 38.487 -0.153 0.000 0.950 130 N HN 0.413 nan 8.380 nan 0.000 0.541 131 G N -0.121 108.382 108.800 -0.495 0.000 2.400 131 G HA2 0.468 4.428 3.960 -0.000 0.000 0.301 131 G HA3 0.468 4.428 3.960 -0.000 0.000 0.301 131 G C -0.233 174.565 174.900 -0.171 0.000 1.154 131 G CA -0.530 44.107 45.100 -0.772 0.000 0.852 131 G HN 0.183 nan 8.290 nan 0.000 0.511 132 E N -0.217 120.033 120.200 0.085 0.000 2.313 132 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 132 E C 0.382 177.167 176.600 0.309 0.000 1.038 132 E CA -0.426 56.072 56.400 0.163 0.000 0.863 132 E CB 1.862 31.620 29.700 0.096 0.000 1.060 132 E HN 0.470 nan 8.360 nan 0.000 0.402 133 V N -1.531 118.451 119.914 0.113 0.000 2.914 133 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 133 V C -0.234 175.773 176.094 -0.145 0.000 1.084 133 V CA -0.961 61.329 62.300 -0.016 0.000 0.963 133 V CB 2.060 33.859 31.823 -0.039 0.000 1.025 133 V HN 0.541 nan 8.190 nan 0.000 0.432 134 E N 1.221 121.214 120.200 -0.346 0.000 2.235 134 E HA 0.861 5.211 4.350 -0.000 0.000 0.265 134 E C 0.086 176.293 176.600 -0.656 0.000 0.940 134 E CA -0.289 55.852 56.400 -0.432 0.000 0.819 134 E CB 2.139 31.592 29.700 -0.412 0.000 1.206 134 E HN 1.447 nan 8.360 nan 0.000 0.409 135 G N -0.116 108.452 108.800 -0.386 0.000 2.340 135 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.282 135 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.282 135 G C 0.239 175.073 174.900 -0.111 0.000 1.312 135 G CA -0.187 44.749 45.100 -0.273 0.000 0.942 135 G HN 0.381 nan 8.290 nan 0.000 0.495 136 T N 0.470 114.992 114.554 -0.054 0.000 2.851 136 T HA 0.106 4.456 4.350 -0.000 0.000 0.262 136 T C 2.203 176.892 174.700 -0.018 0.000 1.043 136 T CA 1.701 63.791 62.100 -0.017 0.000 1.140 136 T CB -0.203 68.674 68.868 0.014 0.000 0.872 136 T HN 0.337 nan 8.240 nan 0.000 0.446 137 L N 0.043 121.254 121.223 -0.020 0.000 2.590 137 L HA 0.343 4.683 4.340 -0.000 0.000 0.227 137 L C 1.998 178.854 176.870 -0.024 0.000 1.099 137 L CA 0.037 54.871 54.840 -0.009 0.000 0.872 137 L CB -0.938 41.129 42.059 0.014 0.000 1.088 137 L HN 0.416 nan 8.230 nan 0.000 0.479 138 G N 1.674 110.440 108.800 -0.056 0.000 2.672 138 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.324 138 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.324 138 G C 0.998 175.877 174.900 -0.036 0.000 1.286 138 G CA 0.736 45.797 45.100 -0.066 0.000 1.004 138 G HN 0.400 nan 8.290 nan 0.000 0.548 139 A N -0.293 122.513 122.820 -0.024 0.000 2.239 139 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 139 A C 2.085 179.667 177.584 -0.004 0.000 1.171 139 A CA 2.085 54.114 52.037 -0.013 0.000 0.768 139 A CB -0.250 18.741 19.000 -0.015 0.000 0.790 139 A HN 0.561 nan 8.150 nan 0.000 0.478 140 K N -0.281 120.118 120.400 -0.000 0.000 2.379 140 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 140 K C 0.836 177.452 176.600 0.028 0.000 1.031 140 K CA 0.303 56.596 56.287 0.011 0.000 1.037 140 K CB 0.069 32.574 32.500 0.008 0.000 0.824 140 K HN 0.470 nan 8.250 nan 0.000 0.516 141 A N 1.929 124.769 122.820 0.034 0.000 2.406 141 A HA 0.029 4.349 4.320 -0.000 0.000 0.243 141 A C -0.309 177.336 177.584 0.101 0.000 1.082 141 A CA -0.266 51.815 52.037 0.073 0.000 0.786 141 A CB 0.201 19.246 19.000 0.075 0.000 1.029 141 A HN 0.137 nan 8.150 nan 0.000 0.495 142 D N 0.590 121.081 120.400 0.153 0.000 2.423 142 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 142 D C 1.157 177.582 176.300 0.208 0.000 1.142 142 D CA -0.043 54.052 54.000 0.159 0.000 0.884 142 D CB 0.930 41.821 40.800 0.151 0.000 1.199 142 D HN 0.475 nan 8.370 nan 0.000 0.438 143 L N 1.086 122.351 121.223 0.069 0.000 2.162 143 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 143 L C 0.291 177.101 176.870 -0.101 0.000 1.086 143 L CA 0.912 55.670 54.840 -0.136 0.000 0.778 143 L CB 0.188 41.917 42.059 -0.549 0.000 0.928 143 L HN 0.237 nan 8.230 nan 0.000 0.446 144 F N -2.617 117.419 119.950 0.144 0.000 2.541 144 F HA 0.220 4.747 4.527 -0.000 0.000 0.331 144 F C -0.128 175.352 175.800 -0.533 0.000 1.057 144 F CA -1.036 56.954 58.000 -0.017 0.000 0.975 144 F CB 0.261 39.247 39.000 -0.022 0.000 1.246 144 F HN -0.121 nan 8.300 nan 0.000 0.484 145 W N 3.215 123.982 121.300 -0.889 0.000 2.210 145 W HA 0.219 4.879 4.660 0.000 0.000 0.330 145 W C -0.116 176.110 176.519 -0.487 0.000 1.334 145 W CA -0.145 56.445 57.345 -1.258 0.000 1.227 145 W CB 0.282 29.024 29.460 -1.198 0.000 1.178 145 W HN 0.391 nan 8.180 nan 0.000 0.560 149 K N 1.475 121.735 120.400 -0.234 0.000 2.401 149 K HA 0.139 4.459 4.320 -0.000 0.000 0.278 149 K C -0.083 176.472 176.600 -0.076 0.000 1.018 149 K CA 0.206 56.409 56.287 -0.140 0.000 0.981 149 K CB 0.623 33.035 32.500 -0.146 0.000 0.933 149 K HN -0.019 nan 8.250 nan 0.000 0.477 150 E N 0.000 120.184 120.200 -0.027 0.000 2.725 150 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 150 E CA 0.000 56.406 56.400 0.010 0.000 0.976 150 E CB 0.000 29.705 29.700 0.008 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440