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 1ury_1_B DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN SEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHASRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGW 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.554 176.600 -0.076 0.000 1.382 18 E CA 0.000 56.356 56.400 -0.072 0.000 0.976 18 E CB 0.000 29.648 29.700 -0.088 0.000 0.812 19 L N 2.935 124.103 121.223 -0.091 0.000 2.319 19 L HA 0.200 4.546 4.340 0.011 0.000 0.280 19 L C 0.861 177.687 176.870 -0.074 0.000 1.099 19 L CA 0.167 54.950 54.840 -0.096 0.000 0.828 19 L CB 1.250 43.230 42.059 -0.131 0.000 1.150 19 L HN 0.039 nan 8.230 nan 0.000 0.442 20 S N 1.626 117.286 115.700 -0.067 0.000 2.589 20 S HA 0.058 4.534 4.470 0.011 0.000 0.265 20 S C 1.114 175.681 174.600 -0.055 0.000 1.342 20 S CA -0.050 58.118 58.200 -0.053 0.000 1.005 20 S CB 0.571 63.743 63.200 -0.047 0.000 0.909 20 S HN 0.765 nan 8.310 nan 0.000 0.555 21 E N 1.160 121.334 120.200 -0.043 0.000 2.085 21 E HA -0.189 4.168 4.350 0.011 0.000 0.194 21 E C 2.099 178.669 176.600 -0.051 0.000 0.994 21 E CA 1.320 57.694 56.400 -0.043 0.000 0.801 21 E CB -0.637 29.043 29.700 -0.035 0.000 0.743 21 E HN 0.838 nan 8.360 nan 0.000 0.453 22 A N 0.773 123.564 122.820 -0.048 0.000 1.969 22 A HA -0.195 4.131 4.320 0.011 0.000 0.218 22 A C 1.872 179.417 177.584 -0.065 0.000 1.169 22 A CA 1.551 53.558 52.037 -0.049 0.000 0.635 22 A CB -0.376 18.600 19.000 -0.041 0.000 0.810 22 A HN 0.334 nan 8.150 nan 0.000 0.445 23 E N -0.848 119.304 120.200 -0.080 0.000 2.112 23 E HA -0.103 4.253 4.350 0.011 0.000 0.190 23 E C 2.294 178.806 176.600 -0.146 0.000 0.979 23 E CA 0.432 56.766 56.400 -0.111 0.000 0.814 23 E CB -0.149 29.483 29.700 -0.113 0.000 0.762 23 E HN 0.473 nan 8.360 nan 0.000 0.460 24 R N 1.386 121.812 120.500 -0.124 0.000 2.083 24 R HA -0.158 4.188 4.340 0.011 0.000 0.237 24 R C 2.042 178.271 176.300 -0.118 0.000 1.137 24 R CA 1.515 57.537 56.100 -0.130 0.000 0.951 24 R CB 0.029 30.278 30.300 -0.086 0.000 0.851 24 R HN 0.038 nan 8.270 nan 0.000 0.434 25 K N -0.524 119.826 120.400 -0.083 0.000 2.103 25 K HA -0.036 4.290 4.320 0.011 0.000 0.204 25 K C 2.094 178.666 176.600 -0.046 0.000 1.052 25 K CA 1.032 57.285 56.287 -0.056 0.000 0.945 25 K CB -0.080 32.395 32.500 -0.041 0.000 0.722 25 K HN 0.159 nan 8.250 nan 0.000 0.443 26 A N 1.180 123.964 122.820 -0.061 0.000 1.865 26 A HA -0.162 4.165 4.320 0.011 0.000 0.217 26 A C 2.379 179.941 177.584 -0.037 0.000 1.191 26 A CA 1.651 53.663 52.037 -0.042 0.000 0.623 26 A CB -0.827 18.139 19.000 -0.057 0.000 0.826 26 A HN 0.071 nan 8.150 nan 0.000 0.444 27 V N -0.183 119.630 119.914 -0.168 0.000 2.295 27 V HA -0.318 3.808 4.120 0.011 0.000 0.246 27 V C 2.666 178.720 176.094 -0.067 0.000 1.049 27 V CA 2.344 64.451 62.300 -0.322 0.000 1.024 27 V CB -0.868 30.555 31.823 -0.667 0.000 0.648 27 V HN 0.655 nan 8.190 nan 0.000 0.447 28 Q N -0.603 119.167 119.800 -0.050 0.000 2.170 28 Q HA -0.131 4.215 4.340 0.011 0.000 0.203 28 Q C 2.343 178.430 176.000 0.145 0.000 0.976 28 Q CA 1.556 57.395 55.803 0.060 0.000 0.858 28 Q CB -0.324 28.418 28.738 0.005 0.000 0.907 28 Q HN 0.697 nan 8.270 nan 0.000 0.433 29 A N 0.395 123.270 122.820 0.093 0.000 1.929 29 A HA -0.128 4.198 4.320 0.011 0.000 0.216 29 A C 1.990 179.650 177.584 0.127 0.000 1.176 29 A CA 1.038 53.133 52.037 0.095 0.000 0.628 29 A CB -0.273 18.760 19.000 0.056 0.000 0.816 29 A HN 0.252 nan 8.150 nan 0.000 0.444 30 M N -1.992 117.690 119.600 0.135 0.000 2.134 30 M HA -0.088 4.398 4.480 0.011 0.000 0.262 30 M C 2.271 178.744 176.300 0.289 0.000 1.076 30 M CA 1.213 56.536 55.300 0.039 0.000 1.143 30 M CB -0.445 32.189 32.600 0.056 0.000 1.346 30 M HN 0.798 nan 8.290 nan 0.000 0.421 31 W N 1.562 123.029 121.300 0.279 0.000 2.305 31 W HA -0.307 4.357 4.660 0.006 0.000 0.308 31 W C 2.102 178.765 176.519 0.239 0.000 1.226 31 W CA 2.132 59.652 57.345 0.291 0.000 1.253 31 W CB -0.201 29.356 29.460 0.162 0.000 1.146 31 W HN 0.258 nan 8.180 nan 0.000 0.507 32 A N 0.819 123.746 122.820 0.177 0.000 1.902 32 A HA -0.203 4.123 4.320 0.011 0.000 0.217 32 A C 1.960 179.587 177.584 0.071 0.000 1.181 32 A CA 1.867 53.958 52.037 0.090 0.000 0.623 32 A CB -0.893 18.189 19.000 0.138 0.000 0.818 32 A HN 0.358 nan 8.150 nan 0.000 0.443 33 R N -1.171 119.417 120.500 0.147 0.000 2.081 33 R HA -0.075 4.272 4.340 0.011 0.000 0.235 33 R C 1.936 178.298 176.300 0.104 0.000 1.131 33 R CA 1.243 57.450 56.100 0.177 0.000 0.960 33 R CB -0.448 30.068 30.300 0.360 0.000 0.856 33 R HN 0.400 nan 8.270 nan 0.000 0.436 34 L N -0.784 120.506 121.223 0.112 0.000 2.046 34 L HA -0.189 4.158 4.340 0.011 0.000 0.208 34 L C 1.957 178.688 176.870 -0.232 0.000 1.077 34 L CA 1.688 56.492 54.840 -0.060 0.000 0.747 34 L CB -0.722 41.285 42.059 -0.087 0.000 0.896 34 L HN 0.174 nan 8.230 nan 0.000 0.432 35 Y N -0.252 119.733 120.300 -0.525 0.000 2.439 35 Y HA -0.070 4.484 4.550 0.006 0.000 0.292 35 Y C 2.284 178.052 175.900 -0.219 0.000 1.130 35 Y CA 0.687 58.495 58.100 -0.487 0.000 1.254 35 Y CB -0.253 37.865 38.460 -0.570 0.000 1.000 35 Y HN 0.176 nan 8.280 nan 0.000 0.554 36 A N -0.096 122.654 122.820 -0.116 0.000 2.024 36 A HA -0.214 4.112 4.320 0.011 0.000 0.220 36 A C 1.467 178.955 177.584 -0.159 0.000 1.164 36 A CA 1.816 53.786 52.037 -0.111 0.000 0.643 36 A CB -0.525 18.449 19.000 -0.044 0.000 0.806 36 A HN 0.474 nan 8.150 nan 0.000 0.451 37 N N -1.172 117.425 118.700 -0.173 0.000 2.535 37 N HA 0.214 4.960 4.740 0.011 0.000 0.294 37 N C 0.921 176.310 175.510 -0.201 0.000 1.408 37 N CA 0.496 53.447 53.050 -0.166 0.000 0.927 37 N CB 0.294 38.702 38.487 -0.131 0.000 1.276 37 N HN 0.220 nan 8.380 nan 0.000 0.505 38 S N 0.213 115.730 115.700 -0.304 0.000 2.359 38 S HA -0.225 4.252 4.470 0.011 0.000 0.224 38 S C 1.771 176.254 174.600 -0.194 0.000 1.035 38 S CA 1.668 59.661 58.200 -0.346 0.000 1.018 38 S CB -0.018 62.766 63.200 -0.694 0.000 0.876 38 S HN 0.631 nan 8.310 nan 0.000 0.448 39 E N 0.152 120.249 120.200 -0.173 0.000 2.047 39 E HA -0.160 4.197 4.350 0.011 0.000 0.191 39 E C 1.550 178.099 176.600 -0.084 0.000 0.987 39 E CA 1.633 57.969 56.400 -0.105 0.000 0.799 39 E CB -0.206 29.438 29.700 -0.092 0.000 0.752 39 E HN 0.456 nan 8.360 nan 0.000 0.449 40 D N 0.101 120.445 120.400 -0.094 0.000 2.097 40 D HA -0.144 4.503 4.640 0.011 0.000 0.195 40 D C 2.100 178.353 176.300 -0.078 0.000 0.989 40 D CA 1.082 55.033 54.000 -0.082 0.000 0.827 40 D CB -0.337 40.410 40.800 -0.087 0.000 0.966 40 D HN 0.117 nan 8.370 nan 0.000 0.456 41 V N 1.020 120.879 119.914 -0.090 0.000 2.295 41 V HA -0.166 3.960 4.120 0.011 0.000 0.246 41 V C 2.535 178.600 176.094 -0.049 0.000 1.049 41 V CA 2.138 64.391 62.300 -0.079 0.000 1.024 41 V CB -0.986 30.780 31.823 -0.094 0.000 0.648 41 V HN 0.265 nan 8.190 nan 0.000 0.447 42 G N -0.639 108.137 108.800 -0.039 0.000 2.422 42 G HA2 -0.200 3.767 3.960 0.011 0.000 0.218 42 G HA3 -0.200 3.767 3.960 0.011 0.000 0.218 42 G C 1.671 176.556 174.900 -0.026 0.000 1.146 42 G CA 1.211 46.303 45.100 -0.013 0.000 0.769 42 G HN 0.383 nan 8.290 nan 0.000 0.547 43 V N 1.352 121.245 119.914 -0.035 0.000 2.358 43 V HA -0.064 4.063 4.120 0.011 0.000 0.246 43 V C 3.293 179.367 176.094 -0.034 0.000 1.047 43 V CA 1.859 64.137 62.300 -0.037 0.000 1.035 43 V CB -0.628 31.166 31.823 -0.048 0.000 0.658 43 V HN 0.463 nan 8.190 nan 0.000 0.452 44 A N -0.292 122.504 122.820 -0.040 0.000 1.972 44 A HA -0.159 4.168 4.320 0.011 0.000 0.219 44 A C 2.154 179.724 177.584 -0.024 0.000 1.169 44 A CA 1.769 53.783 52.037 -0.037 0.000 0.635 44 A CB -0.481 18.488 19.000 -0.052 0.000 0.810 44 A HN 0.528 nan 8.150 nan 0.000 0.446 45 I N -1.219 119.335 120.570 -0.026 0.000 2.333 45 I HA -0.158 4.019 4.170 0.011 0.000 0.246 45 I C 2.159 178.266 176.117 -0.016 0.000 1.106 45 I CA 0.563 61.850 61.300 -0.022 0.000 1.411 45 I CB -0.148 37.832 38.000 -0.034 0.000 1.082 45 I HN 0.211 nan 8.210 nan 0.000 0.420 46 L N 0.003 121.208 121.223 -0.030 0.000 2.093 46 L HA -0.129 4.218 4.340 0.011 0.000 0.208 46 L C 2.390 179.283 176.870 0.039 0.000 1.085 46 L CA 1.522 56.337 54.840 -0.042 0.000 0.755 46 L CB -0.677 41.408 42.059 0.044 0.000 0.904 46 L HN 0.014 nan 8.230 nan 0.000 0.435 47 V N -0.817 119.132 119.914 0.058 0.000 2.307 47 V HA -0.282 3.845 4.120 0.011 0.000 0.245 47 V C 2.723 178.860 176.094 0.071 0.000 1.045 47 V CA 1.710 64.055 62.300 0.075 0.000 1.024 47 V CB -0.491 31.336 31.823 0.007 0.000 0.651 47 V HN 0.386 nan 8.190 nan 0.000 0.449 48 R N -0.211 120.318 120.500 0.048 0.000 2.091 48 R HA -0.216 4.130 4.340 0.011 0.000 0.238 48 R C 2.099 178.470 176.300 0.118 0.000 1.136 48 R CA 2.058 58.193 56.100 0.057 0.000 0.959 48 R CB -0.731 29.598 30.300 0.049 0.000 0.856 48 R HN 0.460 nan 8.270 nan 0.000 0.437 49 F N -0.094 119.818 119.950 -0.063 0.000 2.075 49 F HA -0.140 4.395 4.527 0.012 0.000 0.297 49 F C 1.505 177.302 175.800 -0.005 0.000 1.113 49 F CA 1.517 59.481 58.000 -0.060 0.000 1.218 49 F CB -0.514 38.274 39.000 -0.354 0.000 0.984 49 F HN -0.001 nan 8.300 nan 0.000 0.472 50 F N -0.363 119.584 119.950 -0.004 0.000 2.259 50 F HA -0.064 4.470 4.527 0.011 0.000 0.298 50 F C 2.388 178.137 175.800 -0.085 0.000 1.088 50 F CA 0.947 58.877 58.000 -0.115 0.000 1.358 50 F CB -1.374 37.632 39.000 0.011 0.000 1.040 50 F HN -0.183 nan 8.300 nan 0.000 0.505 51 V N 0.429 120.400 119.914 0.096 0.000 2.270 51 V HA -0.261 3.866 4.120 0.011 0.000 0.245 51 V C 1.981 178.018 176.094 -0.095 0.000 1.043 51 V CA 1.944 64.249 62.300 0.008 0.000 1.014 51 V CB -0.522 31.297 31.823 -0.006 0.000 0.645 51 V HN 0.326 nan 8.190 nan 0.000 0.447 52 N N -0.922 117.669 118.700 -0.182 0.000 2.463 52 N HA 0.035 4.782 4.740 0.011 0.000 0.181 52 N C -0.086 174.866 175.510 -0.930 0.000 1.078 52 N CA 0.620 53.374 53.050 -0.493 0.000 0.902 52 N CB 0.218 38.379 38.487 -0.542 0.000 0.970 52 N HN 0.447 nan 8.380 nan 0.000 0.451 53 F N 0.060 119.944 119.950 -0.109 0.000 2.660 53 F HA 0.365 4.898 4.527 0.011 0.000 0.352 53 F C -1.780 173.962 175.800 -0.097 0.000 1.257 53 F CA -2.013 55.918 58.000 -0.115 0.000 1.200 53 F CB 1.877 40.751 39.000 -0.210 0.000 1.473 53 F HN -0.196 nan 8.300 nan 0.000 0.561 54 P HA -0.193 nan 4.420 nan 0.000 0.218 54 P C 1.811 179.153 177.300 0.070 0.000 1.148 54 P CA 1.693 64.831 63.100 0.062 0.000 0.822 54 P CB 0.076 31.791 31.700 0.024 0.000 0.784 55 S N 0.189 115.956 115.700 0.112 0.000 2.402 55 S HA -0.192 4.285 4.470 0.011 0.000 0.233 55 S C 2.099 176.678 174.600 -0.036 0.000 1.030 55 S CA 1.337 59.597 58.200 0.100 0.000 1.003 55 S CB -1.542 61.815 63.200 0.262 0.000 0.813 55 S HN 0.173 nan 8.310 nan 0.000 0.477 56 A N 1.891 124.694 122.820 -0.028 0.000 2.121 56 A HA 0.030 4.357 4.320 0.011 0.000 0.218 56 A C 2.126 179.839 177.584 0.214 0.000 1.154 56 A CA 1.124 53.074 52.037 -0.145 0.000 0.679 56 A CB -0.496 18.369 19.000 -0.223 0.000 0.795 56 A HN 0.636 nan 8.150 nan 0.000 0.458 57 K N 0.169 120.638 120.400 0.115 0.000 2.439 57 K HA -0.149 4.178 4.320 0.011 0.000 0.197 57 K C 2.057 178.537 176.600 -0.200 0.000 1.041 57 K CA 1.044 57.276 56.287 -0.093 0.000 0.970 57 K CB -0.116 32.282 32.500 -0.169 0.000 0.773 57 K HN 0.875 nan 8.250 nan 0.000 0.479 58 Q N 0.060 119.681 119.800 -0.298 0.000 2.234 58 Q HA -0.196 4.150 4.340 0.011 0.000 0.206 58 Q C 0.794 176.551 176.000 -0.405 0.000 0.980 58 Q CA 1.537 57.106 55.803 -0.390 0.000 0.869 58 Q CB -0.365 28.079 28.738 -0.490 0.000 0.912 58 Q HN 0.412 nan 8.270 nan 0.000 0.436 59 Y N -0.680 119.503 120.300 -0.194 0.000 2.511 59 Y HA 0.218 4.775 4.550 0.011 0.000 0.279 59 Y C -0.060 175.442 175.900 -0.664 0.000 1.157 59 Y CA -0.264 57.600 58.100 -0.394 0.000 1.300 59 Y CB 0.339 38.500 38.460 -0.499 0.000 1.052 59 Y HN 0.004 nan 8.280 nan 0.000 0.529 60 F N 0.025 119.750 119.950 -0.375 0.000 2.359 60 F HA 0.232 4.765 4.527 0.011 0.000 0.370 60 F C 1.405 176.851 175.800 -0.591 0.000 1.077 60 F CA -1.050 56.564 58.000 -0.644 0.000 1.136 60 F CB 0.763 38.889 39.000 -1.458 0.000 1.387 60 F HN -0.089 nan 8.300 nan 0.000 0.468 61 S N 0.666 116.259 115.700 -0.179 0.000 2.392 61 S HA -0.262 4.215 4.470 0.011 0.000 0.232 61 S C 1.621 176.229 174.600 0.013 0.000 1.041 61 S CA 1.307 59.462 58.200 -0.075 0.000 1.026 61 S CB -0.163 63.020 63.200 -0.029 0.000 0.845 61 S HN 0.597 nan 8.310 nan 0.000 0.465 62 Q N 0.737 120.550 119.800 0.021 0.000 2.389 62 Q HA 0.263 4.610 4.340 0.011 0.000 0.204 62 Q C 0.726 176.825 176.000 0.166 0.000 0.944 62 Q CA 0.376 56.278 55.803 0.164 0.000 0.908 62 Q CB -0.212 28.633 28.738 0.178 0.000 1.002 62 Q HN 0.836 nan 8.270 nan 0.000 0.493 63 F N -1.648 118.189 119.950 -0.188 0.000 2.697 63 F HA 0.646 5.180 4.527 0.011 0.000 0.386 63 F C 1.136 176.612 175.800 -0.541 0.000 1.154 63 F CA -1.193 56.495 58.000 -0.520 0.000 1.108 63 F CB 0.936 39.694 39.000 -0.403 0.000 1.429 63 F HN -0.150 nan 8.300 nan 0.000 0.509 64 K N -1.301 118.800 120.400 -0.499 0.000 2.244 64 K HA -0.188 4.139 4.320 0.011 0.000 0.423 64 K C 1.097 177.591 176.600 -0.177 0.000 0.412 64 K CA 0.862 56.937 56.287 -0.354 0.000 1.859 64 K CB -1.460 30.892 32.500 -0.247 0.000 0.654 64 K HN 0.978 nan 8.250 nan 0.000 0.396 65 H N 0.815 119.868 119.070 -0.030 0.000 2.563 65 H HA 0.268 4.831 4.556 0.011 0.000 0.264 65 H C 0.830 176.166 175.328 0.012 0.000 0.957 65 H CA 0.026 56.068 56.048 -0.011 0.000 1.173 65 H CB -0.057 29.699 29.762 -0.010 0.000 1.420 65 H HN 0.180 nan 8.280 nan 0.000 0.551 66 M N 2.087 121.577 119.600 -0.184 0.000 2.146 66 M HA 0.073 4.559 4.480 0.011 0.000 0.357 66 M C 0.236 176.522 176.300 -0.023 0.000 1.261 66 M CA 0.168 55.426 55.300 -0.071 0.000 1.106 66 M CB 1.171 33.700 32.600 -0.119 0.000 1.612 66 M HN 0.137 nan 8.290 nan 0.000 0.470 67 E N 1.243 121.445 120.200 0.002 0.000 2.330 67 E HA 0.013 4.369 4.350 0.011 0.000 0.200 67 E C -0.435 176.162 176.600 -0.004 0.000 0.922 67 E CA -0.013 56.388 56.400 0.002 0.000 0.935 67 E CB 0.478 30.183 29.700 0.008 0.000 0.917 67 E HN 0.615 nan 8.360 nan 0.000 0.491 68 D N 1.463 121.860 120.400 -0.005 0.000 2.358 68 D HA 0.011 4.657 4.640 0.011 0.000 0.258 68 D C -1.778 174.508 176.300 -0.022 0.000 1.223 68 D CA -2.118 51.875 54.000 -0.011 0.000 0.886 68 D CB 1.323 42.118 40.800 -0.007 0.000 1.120 68 D HN -0.165 nan 8.370 nan 0.000 0.482 69 P HA -0.112 nan 4.420 nan 0.000 0.216 69 P C 1.666 178.943 177.300 -0.038 0.000 1.150 69 P CA 0.848 63.932 63.100 -0.027 0.000 0.837 69 P CB 0.245 31.932 31.700 -0.022 0.000 0.786 70 L N -0.711 120.492 121.223 -0.032 0.000 2.141 70 L HA -0.137 4.210 4.340 0.011 0.000 0.209 70 L C 2.547 179.394 176.870 -0.039 0.000 1.094 70 L CA 1.373 56.193 54.840 -0.035 0.000 0.763 70 L CB -0.695 41.348 42.059 -0.027 0.000 0.908 70 L HN 0.058 nan 8.230 nan 0.000 0.437 71 E N 0.241 120.419 120.200 -0.037 0.000 2.072 71 E HA -0.196 4.160 4.350 0.011 0.000 0.190 71 E C 2.397 178.951 176.600 -0.076 0.000 0.982 71 E CA 0.802 57.178 56.400 -0.039 0.000 0.803 71 E CB 0.060 29.748 29.700 -0.021 0.000 0.755 71 E HN 0.385 nan 8.360 nan 0.000 0.453 72 M N 0.708 120.247 119.600 -0.101 0.000 2.149 72 M HA -0.215 4.272 4.480 0.011 0.000 0.261 72 M C 2.307 178.492 176.300 -0.191 0.000 1.064 72 M CA 1.868 57.054 55.300 -0.190 0.000 1.102 72 M CB -0.318 32.188 32.600 -0.157 0.000 1.369 72 M HN 0.175 nan 8.290 nan 0.000 0.408 73 E N 0.468 120.600 120.200 -0.114 0.000 2.274 73 E HA -0.166 4.190 4.350 0.011 0.000 0.194 73 E C 1.599 178.149 176.600 -0.084 0.000 0.996 73 E CA 0.806 57.149 56.400 -0.095 0.000 0.840 73 E CB -0.039 29.622 29.700 -0.065 0.000 0.772 73 E HN 0.495 nan 8.360 nan 0.000 0.491 74 R N 0.891 121.346 120.500 -0.075 0.000 2.310 74 R HA 0.116 4.462 4.340 0.011 0.000 0.202 74 R C 0.706 176.972 176.300 -0.056 0.000 0.933 74 R CA 0.306 56.374 56.100 -0.053 0.000 1.054 74 R CB 0.347 30.627 30.300 -0.035 0.000 0.985 74 R HN -0.017 nan 8.270 nan 0.000 0.489 75 S N 2.271 117.912 115.700 -0.098 0.000 2.430 75 S HA 0.133 4.610 4.470 0.011 0.000 0.282 75 S C -1.435 173.131 174.600 -0.057 0.000 1.186 75 S CA -1.714 56.434 58.200 -0.087 0.000 1.060 75 S CB 0.900 63.990 63.200 -0.183 0.000 0.966 75 S HN -0.022 nan 8.310 nan 0.000 0.501 76 P HA -0.219 nan 4.420 nan 0.000 0.216 76 P C 1.335 178.679 177.300 0.073 0.000 1.150 76 P CA 1.207 64.328 63.100 0.035 0.000 0.843 76 P CB 0.094 31.823 31.700 0.050 0.000 0.787 77 Q N -0.444 119.431 119.800 0.126 0.000 2.119 77 Q HA -0.138 4.209 4.340 0.011 0.000 0.201 77 Q C 2.310 178.444 176.000 0.223 0.000 0.972 77 Q CA 0.921 56.863 55.803 0.232 0.000 0.847 77 Q CB -0.558 28.392 28.738 0.353 0.000 0.903 77 Q HN 0.167 nan 8.270 nan 0.000 0.433 78 L N 0.443 121.644 121.223 -0.036 0.000 2.017 78 L HA -0.195 4.151 4.340 0.011 0.000 0.208 78 L C 2.420 179.267 176.870 -0.039 0.000 1.073 78 L CA 1.473 56.144 54.840 -0.282 0.000 0.745 78 L CB -0.149 41.457 42.059 -0.754 0.000 0.894 78 L HN 0.137 nan 8.230 nan 0.000 0.432 79 R N -0.293 120.187 120.500 -0.033 0.000 2.120 79 R HA -0.214 4.132 4.340 0.011 0.000 0.234 79 R C 2.308 178.649 176.300 0.068 0.000 1.123 79 R CA 1.636 57.740 56.100 0.008 0.000 0.975 79 R CB -0.358 29.938 30.300 -0.006 0.000 0.866 79 R HN 0.376 nan 8.270 nan 0.000 0.446 80 K N 0.373 120.840 120.400 0.113 0.000 1.991 80 K HA -0.228 4.098 4.320 0.011 0.000 0.212 80 K C 2.110 178.847 176.600 0.229 0.000 1.049 80 K CA 1.661 58.043 56.287 0.159 0.000 0.932 80 K CB -0.258 32.348 32.500 0.177 0.000 0.717 80 K HN 0.300 nan 8.250 nan 0.000 0.441 81 H N -0.655 118.516 119.070 0.168 0.000 2.387 81 H HA -0.144 4.419 4.556 0.012 0.000 0.299 81 H C 1.798 177.220 175.328 0.157 0.000 1.099 81 H CA 1.157 57.332 56.048 0.211 0.000 1.315 81 H CB 0.120 30.071 29.762 0.315 0.000 1.380 81 H HN 0.415 nan 8.280 nan 0.000 0.513 82 A N 0.025 122.892 122.820 0.079 0.000 1.865 82 A HA -0.180 4.146 4.320 0.011 0.000 0.217 82 A C 2.688 180.292 177.584 0.033 0.000 1.191 82 A CA 1.820 53.858 52.037 0.002 0.000 0.623 82 A CB -0.930 18.075 19.000 0.008 0.000 0.826 82 A HN 0.412 nan 8.150 nan 0.000 0.444 83 S N -1.037 114.703 115.700 0.066 0.000 2.370 83 S HA -0.149 4.327 4.470 0.011 0.000 0.226 83 S C 2.124 176.801 174.600 0.129 0.000 1.033 83 S CA 1.592 59.844 58.200 0.087 0.000 1.011 83 S CB -0.255 62.993 63.200 0.081 0.000 0.852 83 S HN 0.590 nan 8.310 nan 0.000 0.457 84 R N -0.072 120.507 120.500 0.132 0.000 2.193 84 R HA 0.079 4.425 4.340 0.011 0.000 0.213 84 R C 1.997 178.374 176.300 0.128 0.000 1.055 84 R CA 0.629 56.826 56.100 0.160 0.000 0.995 84 R CB -0.063 30.371 30.300 0.223 0.000 0.893 84 R HN 0.242 nan 8.270 nan 0.000 0.459 85 V N 0.434 120.365 119.914 0.029 0.000 2.407 85 V HA -0.180 3.946 4.120 0.011 0.000 0.245 85 V C 2.195 178.370 176.094 0.135 0.000 1.041 85 V CA 1.260 63.563 62.300 0.005 0.000 1.040 85 V CB -0.198 31.524 31.823 -0.168 0.000 0.671 85 V HN 0.266 nan 8.190 nan 0.000 0.455 86 M N 0.453 120.174 119.600 0.202 0.000 2.159 86 M HA -0.052 4.435 4.480 0.011 0.000 0.263 86 M C 2.248 178.835 176.300 0.478 0.000 1.063 86 M CA 1.914 57.460 55.300 0.409 0.000 1.110 86 M CB -1.701 31.107 32.600 0.347 0.000 1.374 86 M HN 0.436 nan 8.290 nan 0.000 0.411 87 G N 0.135 109.137 108.800 0.338 0.000 2.484 87 G HA2 -0.091 3.876 3.960 0.011 0.000 0.215 87 G HA3 -0.091 3.876 3.960 0.011 0.000 0.215 87 G C 1.675 176.674 174.900 0.164 0.000 1.219 87 G CA 1.424 46.689 45.100 0.276 0.000 0.791 87 G HN 0.513 nan 8.290 nan 0.000 0.550 88 A N 0.266 123.165 122.820 0.131 0.000 1.915 88 A HA -0.090 4.237 4.320 0.011 0.000 0.220 88 A C 2.314 179.902 177.584 0.007 0.000 1.198 88 A CA 1.919 54.000 52.037 0.073 0.000 0.647 88 A CB -0.497 18.554 19.000 0.086 0.000 0.825 88 A HN 0.320 nan 8.150 nan 0.000 0.456 89 L N -0.284 120.943 121.223 0.007 0.000 2.313 89 L HA 0.001 4.347 4.340 0.011 0.000 0.214 89 L C 1.977 178.620 176.870 -0.378 0.000 1.119 89 L CA 1.726 56.461 54.840 -0.174 0.000 0.809 89 L CB -1.479 40.492 42.059 -0.146 0.000 0.933 89 L HN 0.618 nan 8.230 nan 0.000 0.449 90 N N -0.721 117.945 118.700 -0.055 0.000 2.244 90 N HA -0.194 4.553 4.740 0.011 0.000 0.183 90 N C 1.913 177.326 175.510 -0.160 0.000 1.016 90 N CA 1.700 54.711 53.050 -0.065 0.000 0.866 90 N CB 0.135 38.541 38.487 -0.136 0.000 0.980 90 N HN 0.395 nan 8.380 nan 0.000 0.430 91 T N -2.489 112.007 114.554 -0.097 0.000 2.985 91 T HA 0.027 4.383 4.350 0.011 0.000 0.266 91 T C 1.871 176.499 174.700 -0.121 0.000 1.076 91 T CA 0.935 62.989 62.100 -0.077 0.000 1.135 91 T CB -0.568 68.286 68.868 -0.023 0.000 0.890 91 T HN -0.046 nan 8.240 nan 0.000 0.480 92 V N 1.432 121.242 119.914 -0.174 0.000 2.261 92 V HA -0.123 4.004 4.120 0.011 0.000 0.246 92 V C 2.933 178.868 176.094 -0.264 0.000 1.047 92 V CA 1.721 63.898 62.300 -0.204 0.000 1.015 92 V CB -0.742 30.949 31.823 -0.220 0.000 0.642 92 V HN 0.411 nan 8.190 nan 0.000 0.446 93 V N -0.309 119.352 119.914 -0.423 0.000 2.343 93 V HA -0.287 3.840 4.120 0.011 0.000 0.247 93 V C 2.419 178.377 176.094 -0.227 0.000 1.051 93 V CA 2.275 64.297 62.300 -0.462 0.000 1.036 93 V CB -0.568 30.716 31.823 -0.898 0.000 0.654 93 V HN 0.628 nan 8.190 nan 0.000 0.451 94 E N 0.116 120.223 120.200 -0.155 0.000 2.204 94 E HA -0.173 4.184 4.350 0.011 0.000 0.194 94 E C 1.175 177.813 176.600 0.064 0.000 0.989 94 E CA 1.151 57.532 56.400 -0.031 0.000 0.824 94 E CB -0.011 29.678 29.700 -0.018 0.000 0.756 94 E HN 0.696 nan 8.360 nan 0.000 0.477 95 N N -0.583 118.117 118.700 -0.000 0.000 2.328 95 N HA 0.157 4.903 4.740 0.011 0.000 0.247 95 N C 0.589 176.025 175.510 -0.122 0.000 1.165 95 N CA -0.202 52.822 53.050 -0.043 0.000 0.873 95 N CB 0.554 38.972 38.487 -0.114 0.000 1.125 95 N HN 0.053 nan 8.380 nan 0.000 0.513 96 L N 0.757 121.976 121.223 -0.006 0.000 2.191 96 L HA -0.175 4.171 4.340 0.011 0.000 0.212 96 L C 2.210 179.057 176.870 -0.038 0.000 1.103 96 L CA 0.953 55.755 54.840 -0.064 0.000 0.769 96 L CB -0.449 41.556 42.059 -0.091 0.000 0.908 96 L HN 0.562 nan 8.230 nan 0.000 0.438 97 H N -1.901 117.121 119.070 -0.080 0.000 2.559 97 H HA -0.021 4.544 4.556 0.015 0.000 0.273 97 H C -0.031 175.267 175.328 -0.049 0.000 1.000 97 H CA 0.419 56.431 56.048 -0.061 0.000 1.195 97 H CB -0.450 29.281 29.762 -0.051 0.000 1.368 97 H HN 0.192 nan 8.280 nan 0.000 0.592 98 D N 1.938 122.041 120.400 -0.495 0.000 2.432 98 D HA 0.171 4.818 4.640 0.011 0.000 0.265 98 D C -1.731 174.448 176.300 -0.202 0.000 1.160 98 D CA -2.491 51.274 54.000 -0.391 0.000 0.911 98 D CB 1.467 41.944 40.800 -0.539 0.000 1.052 98 D HN 0.012 nan 8.370 nan 0.000 0.508 99 P HA -0.128 nan 4.420 nan 0.000 0.216 99 P C 0.793 178.061 177.300 -0.053 0.000 1.150 99 P CA 0.862 63.924 63.100 -0.064 0.000 0.837 99 P CB 0.630 32.306 31.700 -0.040 0.000 0.786 100 D N -0.062 120.295 120.400 -0.071 0.000 2.116 100 D HA -0.187 4.459 4.640 0.011 0.000 0.193 100 D C 1.983 178.242 176.300 -0.069 0.000 0.998 100 D CA 1.481 55.442 54.000 -0.066 0.000 0.836 100 D CB -0.475 40.286 40.800 -0.065 0.000 0.951 100 D HN 0.134 nan 8.370 nan 0.000 0.449 101 K N 0.705 121.053 120.400 -0.087 0.000 2.007 101 K HA -0.079 4.247 4.320 0.011 0.000 0.206 101 K C 2.090 178.652 176.600 -0.063 0.000 1.047 101 K CA 1.244 57.483 56.287 -0.080 0.000 0.937 101 K CB -0.619 31.818 32.500 -0.105 0.000 0.718 101 K HN 0.121 nan 8.250 nan 0.000 0.438 102 V N -0.553 119.321 119.914 -0.067 0.000 2.317 102 V HA -0.278 3.849 4.120 0.011 0.000 0.251 102 V C 2.224 178.344 176.094 0.044 0.000 1.065 102 V CA 2.581 64.861 62.300 -0.033 0.000 1.049 102 V CB -1.494 30.297 31.823 -0.054 0.000 0.651 102 V HN 0.444 nan 8.190 nan 0.000 0.450 103 S N -0.121 115.604 115.700 0.042 0.000 2.368 103 S HA -0.242 4.235 4.470 0.011 0.000 0.225 103 S C 2.249 176.780 174.600 -0.116 0.000 1.030 103 S CA 2.253 60.417 58.200 -0.060 0.000 0.999 103 S CB -0.602 62.517 63.200 -0.135 0.000 0.844 103 S HN 0.815 nan 8.310 nan 0.000 0.459 104 S N -0.296 115.358 115.700 -0.076 0.000 2.395 104 S HA 0.028 4.504 4.470 0.011 0.000 0.225 104 S C 1.805 176.377 174.600 -0.047 0.000 1.027 104 S CA 1.053 59.211 58.200 -0.070 0.000 0.965 104 S CB -0.442 62.724 63.200 -0.056 0.000 0.812 104 S HN 0.409 nan 8.310 nan 0.000 0.482 105 V N 2.030 121.925 119.914 -0.032 0.000 2.343 105 V HA -0.121 4.005 4.120 0.011 0.000 0.247 105 V C 2.246 178.332 176.094 -0.013 0.000 1.051 105 V CA 1.737 64.027 62.300 -0.017 0.000 1.036 105 V CB -0.584 31.226 31.823 -0.021 0.000 0.654 105 V HN 0.464 nan 8.190 nan 0.000 0.451 106 L N -0.456 120.758 121.223 -0.016 0.000 2.270 106 L HA 0.068 4.415 4.340 0.011 0.000 0.210 106 L C 2.589 179.423 176.870 -0.060 0.000 1.104 106 L CA 1.007 55.834 54.840 -0.021 0.000 0.804 106 L CB -0.617 41.462 42.059 0.033 0.000 0.937 106 L HN 0.301 nan 8.230 nan 0.000 0.450 107 A N 0.044 122.817 122.820 -0.079 0.000 1.872 107 A HA -0.121 4.206 4.320 0.011 0.000 0.214 107 A C 2.112 179.653 177.584 -0.071 0.000 1.187 107 A CA 1.085 53.060 52.037 -0.103 0.000 0.614 107 A CB -0.442 18.480 19.000 -0.131 0.000 0.826 107 A HN 0.195 nan 8.150 nan 0.000 0.442 108 L N -0.115 121.083 121.223 -0.043 0.000 2.012 108 L HA -0.144 4.203 4.340 0.011 0.000 0.210 108 L C 2.664 179.547 176.870 0.023 0.000 1.073 108 L CA 1.444 56.277 54.840 -0.013 0.000 0.748 108 L CB -1.381 40.680 42.059 0.004 0.000 0.891 108 L HN 0.215 nan 8.230 nan 0.000 0.431 109 V N -0.031 119.903 119.914 0.032 0.000 2.332 109 V HA -0.255 3.871 4.120 0.011 0.000 0.248 109 V C 2.548 178.677 176.094 0.058 0.000 1.055 109 V CA 1.951 64.297 62.300 0.077 0.000 1.038 109 V CB -1.256 30.578 31.823 0.018 0.000 0.651 109 V HN 0.577 nan 8.190 nan 0.000 0.450 110 G N -0.938 107.823 108.800 -0.066 0.000 2.394 110 G HA2 -0.190 3.777 3.960 0.011 0.000 0.215 110 G HA3 -0.190 3.777 3.960 0.011 0.000 0.215 110 G C 1.662 176.448 174.900 -0.190 0.000 1.165 110 G CA 0.603 45.630 45.100 -0.122 0.000 0.784 110 G HN 0.445 nan 8.290 nan 0.000 0.535 111 K N 0.485 120.798 120.400 -0.145 0.000 2.032 111 K HA -0.028 4.299 4.320 0.011 0.000 0.209 111 K C 2.928 179.450 176.600 -0.129 0.000 1.048 111 K CA 1.182 57.372 56.287 -0.162 0.000 0.927 111 K CB -0.223 32.218 32.500 -0.098 0.000 0.712 111 K HN 0.264 nan 8.250 nan 0.000 0.441 112 A N 0.723 123.527 122.820 -0.027 0.000 1.930 112 A HA -0.169 4.158 4.320 0.011 0.000 0.217 112 A C 1.711 179.228 177.584 -0.111 0.000 1.175 112 A CA 1.504 53.505 52.037 -0.060 0.000 0.627 112 A CB -0.631 18.388 19.000 0.031 0.000 0.815 112 A HN 0.276 nan 8.150 nan 0.000 0.443 113 H N -0.384 118.684 119.070 -0.003 0.000 2.395 113 H HA 0.169 4.732 4.556 0.011 0.000 0.299 113 H C 2.419 177.736 175.328 -0.019 0.000 1.070 113 H CA 1.247 57.392 56.048 0.163 0.000 1.356 113 H CB -0.244 29.824 29.762 0.511 0.000 1.401 113 H HN 0.496 nan 8.280 nan 0.000 0.524 114 A N 0.353 123.003 122.820 -0.284 0.000 1.855 114 A HA -0.073 4.254 4.320 0.011 0.000 0.215 114 A C 2.296 179.881 177.584 0.002 0.000 1.191 114 A CA 1.336 53.092 52.037 -0.469 0.000 0.613 114 A CB -0.650 17.681 19.000 -1.115 0.000 0.829 114 A HN 0.318 nan 8.150 nan 0.000 0.442 115 L N -1.894 119.278 121.223 -0.084 0.000 2.102 115 L HA -0.007 4.339 4.340 0.011 0.000 0.202 115 L C 2.535 179.364 176.870 -0.069 0.000 1.076 115 L CA 1.244 56.062 54.840 -0.036 0.000 0.761 115 L CB -0.227 41.791 42.059 -0.068 0.000 0.921 115 L HN 0.181 nan 8.230 nan 0.000 0.444 116 K N -1.173 119.109 120.400 -0.195 0.000 2.099 116 K HA 0.013 4.339 4.320 0.011 0.000 0.203 116 K C 2.077 178.520 176.600 -0.261 0.000 1.047 116 K CA 0.932 57.042 56.287 -0.294 0.000 0.963 116 K CB -0.003 32.183 32.500 -0.523 0.000 0.759 116 K HN 0.192 nan 8.250 nan 0.000 0.451 117 H N 0.538 119.535 119.070 -0.122 0.000 2.562 117 H HA 0.231 4.793 4.556 0.011 0.000 0.267 117 H C -0.111 175.151 175.328 -0.110 0.000 0.959 117 H CA 0.445 56.370 56.048 -0.206 0.000 1.204 117 H CB 0.292 29.789 29.762 -0.442 0.000 1.430 117 H HN 0.066 nan 8.280 nan 0.000 0.545 118 K N 0.275 120.744 120.400 0.115 0.000 3.117 118 K HA -0.110 4.216 4.320 0.011 0.000 0.269 118 K C -0.711 176.079 176.600 0.317 0.000 1.098 118 K CA 0.176 56.656 56.287 0.320 0.000 0.785 118 K CB -1.734 30.940 32.500 0.290 0.000 1.242 118 K HN -0.019 nan 8.250 nan 0.000 0.491 119 V N 1.485 121.426 119.914 0.044 0.000 2.432 119 V HA 0.065 4.191 4.120 0.011 0.000 0.275 119 V C 0.921 177.088 176.094 0.121 0.000 1.043 119 V CA -0.366 61.801 62.300 -0.222 0.000 0.925 119 V CB 1.395 33.025 31.823 -0.321 0.000 0.985 119 V HN 0.188 nan 8.190 nan 0.000 0.466 120 E N 7.532 127.979 120.200 0.411 0.000 2.417 120 E HA 0.027 4.384 4.350 0.011 0.000 0.261 120 E C -1.342 175.304 176.600 0.076 0.000 1.000 120 E CA -1.111 55.486 56.400 0.328 0.000 0.919 120 E CB 0.863 30.888 29.700 0.540 0.000 0.955 120 E HN 0.491 nan 8.360 nan 0.000 0.455 121 P HA -0.175 nan 4.420 nan 0.000 0.220 121 P C 1.405 178.704 177.300 -0.001 0.000 1.148 121 P CA 0.672 63.458 63.100 -0.524 0.000 0.803 121 P CB 0.173 31.185 31.700 -1.147 0.000 0.782 122 V N -0.907 118.985 119.914 -0.035 0.000 2.568 122 V HA -0.255 3.871 4.120 0.011 0.000 0.253 122 V C 2.097 178.146 176.094 -0.076 0.000 1.072 122 V CA 1.711 63.983 62.300 -0.046 0.000 1.084 122 V CB -1.455 30.273 31.823 -0.159 0.000 0.676 122 V HN -0.049 nan 8.190 nan 0.000 0.469 123 Y N -0.738 119.637 120.300 0.125 0.000 2.333 123 Y HA -0.145 4.411 4.550 0.011 0.000 0.290 123 Y C 2.066 177.951 175.900 -0.024 0.000 1.144 123 Y CA 1.910 60.079 58.100 0.114 0.000 1.228 123 Y CB -0.748 37.844 38.460 0.221 0.000 0.985 123 Y HN 0.333 nan 8.280 nan 0.000 0.542 124 F N 0.302 120.327 119.950 0.125 0.000 2.102 124 F HA -0.202 4.331 4.527 0.010 0.000 0.298 124 F C 2.487 178.249 175.800 -0.064 0.000 1.105 124 F CA 1.746 59.773 58.000 0.044 0.000 1.239 124 F CB -0.461 38.608 39.000 0.115 0.000 0.991 124 F HN -0.093 nan 8.300 nan 0.000 0.474 125 K N 0.966 121.365 120.400 -0.002 0.000 2.063 125 K HA -0.207 4.120 4.320 0.011 0.000 0.208 125 K C 2.003 178.461 176.600 -0.236 0.000 1.048 125 K CA 1.862 57.912 56.287 -0.396 0.000 0.928 125 K CB -0.408 31.662 32.500 -0.717 0.000 0.713 125 K HN 0.276 nan 8.250 nan 0.000 0.442 126 I N 0.986 121.443 120.570 -0.188 0.000 2.252 126 I HA -0.253 3.923 4.170 0.011 0.000 0.245 126 I C 2.415 178.434 176.117 -0.163 0.000 1.102 126 I CA 0.521 61.683 61.300 -0.230 0.000 1.385 126 I CB -0.264 37.517 38.000 -0.364 0.000 1.064 126 I HN 0.221 nan 8.210 nan 0.000 0.414 127 L N 0.259 121.319 121.223 -0.273 0.000 2.083 127 L HA -0.151 4.196 4.340 0.011 0.000 0.209 127 L C 2.494 179.206 176.870 -0.263 0.000 1.083 127 L CA 1.775 56.265 54.840 -0.584 0.000 0.752 127 L CB -0.600 40.907 42.059 -0.920 0.000 0.899 127 L HN 0.025 nan 8.230 nan 0.000 0.433 128 S N -0.335 115.274 115.700 -0.151 0.000 2.382 128 S HA -0.092 4.385 4.470 0.011 0.000 0.228 128 S C 1.830 176.411 174.600 -0.033 0.000 1.027 128 S CA 1.062 59.228 58.200 -0.056 0.000 0.991 128 S CB -0.712 62.471 63.200 -0.029 0.000 0.823 128 S HN 0.724 nan 8.310 nan 0.000 0.469 129 G N 0.650 109.419 108.800 -0.052 0.000 2.421 129 G HA2 -0.100 3.867 3.960 0.011 0.000 0.217 129 G HA3 -0.100 3.867 3.960 0.011 0.000 0.217 129 G C 1.386 176.298 174.900 0.020 0.000 1.143 129 G CA 0.779 45.873 45.100 -0.010 0.000 0.784 129 G HN 0.437 nan 8.290 nan 0.000 0.541 130 V N 0.920 120.848 119.914 0.024 0.000 2.427 130 V HA -0.078 4.049 4.120 0.011 0.000 0.248 130 V C 2.700 178.793 176.094 -0.001 0.000 1.051 130 V CA 1.169 63.503 62.300 0.056 0.000 1.048 130 V CB -0.286 31.609 31.823 0.120 0.000 0.666 130 V HN 0.365 nan 8.190 nan 0.000 0.456 131 I N -0.676 119.879 120.570 -0.025 0.000 2.252 131 I HA -0.226 3.951 4.170 0.011 0.000 0.245 131 I C 2.375 178.466 176.117 -0.044 0.000 1.102 131 I CA 1.427 62.719 61.300 -0.013 0.000 1.385 131 I CB -0.200 37.820 38.000 0.033 0.000 1.064 131 I HN 0.250 nan 8.210 nan 0.000 0.414 132 L N 0.500 121.712 121.223 -0.019 0.000 2.083 132 L HA -0.240 4.106 4.340 0.011 0.000 0.209 132 L C 2.569 179.390 176.870 -0.083 0.000 1.083 132 L CA 1.648 56.467 54.840 -0.036 0.000 0.752 132 L CB -0.330 41.760 42.059 0.052 0.000 0.899 132 L HN 0.288 nan 8.230 nan 0.000 0.433 133 E N -0.238 119.933 120.200 -0.048 0.000 2.047 133 E HA -0.162 4.194 4.350 0.011 0.000 0.191 133 E C 2.001 178.533 176.600 -0.114 0.000 0.987 133 E CA 1.488 57.852 56.400 -0.060 0.000 0.799 133 E CB -0.259 29.436 29.700 -0.008 0.000 0.752 133 E HN 0.241 nan 8.360 nan 0.000 0.449 134 V N -0.046 119.809 119.914 -0.099 0.000 2.427 134 V HA -0.204 3.923 4.120 0.011 0.000 0.248 134 V C 2.420 178.408 176.094 -0.178 0.000 1.051 134 V CA 1.462 63.693 62.300 -0.114 0.000 1.048 134 V CB -0.311 31.467 31.823 -0.076 0.000 0.666 134 V HN 0.178 nan 8.190 nan 0.000 0.456 135 V N 0.335 120.112 119.914 -0.228 0.000 2.295 135 V HA -0.256 3.870 4.120 0.011 0.000 0.246 135 V C 2.711 178.503 176.094 -0.503 0.000 1.049 135 V CA 2.029 64.137 62.300 -0.319 0.000 1.024 135 V CB -1.074 30.401 31.823 -0.580 0.000 0.648 135 V HN 0.565 nan 8.190 nan 0.000 0.447 136 A N -0.333 122.092 122.820 -0.658 0.000 1.933 136 A HA -0.252 4.075 4.320 0.011 0.000 0.218 136 A C 2.143 179.438 177.584 -0.482 0.000 1.175 136 A CA 1.936 53.430 52.037 -0.905 0.000 0.628 136 A CB -0.439 18.273 19.000 -0.479 0.000 0.814 136 A HN 0.662 nan 8.150 nan 0.000 0.444 137 E N -0.496 119.526 120.200 -0.297 0.000 2.152 137 E HA -0.135 4.222 4.350 0.011 0.000 0.192 137 E C 1.791 178.249 176.600 -0.235 0.000 0.983 137 E CA 0.847 57.122 56.400 -0.208 0.000 0.818 137 E CB -0.084 29.524 29.700 -0.152 0.000 0.758 137 E HN 0.503 nan 8.360 nan 0.000 0.467 138 E N 0.022 120.047 120.200 -0.292 0.000 2.150 138 E HA -0.102 4.255 4.350 0.011 0.000 0.193 138 E C 0.581 176.775 176.600 -0.676 0.000 0.985 138 E CA 0.919 57.035 56.400 -0.473 0.000 0.814 138 E CB 0.054 29.417 29.700 -0.561 0.000 0.752 138 E HN 0.274 nan 8.360 nan 0.000 0.466 139 F N -0.586 119.216 119.950 -0.248 0.000 2.879 139 F HA 0.410 4.942 4.527 0.009 0.000 0.354 139 F C 1.377 177.109 175.800 -0.115 0.000 1.291 139 F CA -0.324 57.594 58.000 -0.137 0.000 1.238 139 F CB 0.122 39.091 39.000 -0.051 0.000 1.005 139 F HN -0.124 nan 8.300 nan 0.000 0.508 140 A N -0.244 122.556 122.820 -0.033 0.000 1.948 140 A HA -0.200 4.126 4.320 0.011 0.000 0.220 140 A C 2.360 179.989 177.584 0.076 0.000 1.177 140 A CA 2.406 54.443 52.037 0.001 0.000 0.636 140 A CB -0.695 18.280 19.000 -0.043 0.000 0.815 140 A HN 0.378 nan 8.150 nan 0.000 0.449 141 S N -0.842 114.899 115.700 0.067 0.000 2.370 141 S HA -0.112 4.365 4.470 0.011 0.000 0.226 141 S C 0.624 175.298 174.600 0.123 0.000 1.033 141 S CA 1.496 59.743 58.200 0.079 0.000 1.011 141 S CB -0.188 63.048 63.200 0.058 0.000 0.852 141 S HN 0.660 nan 8.310 nan 0.000 0.457 142 D N -0.547 119.969 120.400 0.192 0.000 2.405 142 D HA 0.373 5.019 4.640 0.011 0.000 0.264 142 D C -1.834 174.658 176.300 0.321 0.000 1.240 142 D CA -0.340 53.784 54.000 0.207 0.000 0.893 142 D CB 0.233 41.135 40.800 0.170 0.000 1.198 142 D HN 0.022 nan 8.370 nan 0.000 0.514 143 F N 4.342 124.337 119.950 0.074 0.000 2.660 143 F HA 0.404 4.937 4.527 0.009 0.000 0.352 143 F C -2.382 173.443 175.800 0.043 0.000 1.257 143 F CA -2.086 55.946 58.000 0.053 0.000 1.200 143 F CB 1.002 40.031 39.000 0.049 0.000 1.473 143 F HN 0.055 nan 8.300 nan 0.000 0.561 144 P HA 0.320 nan 4.420 nan 0.000 0.278 144 P C -2.391 174.832 177.300 -0.127 0.000 1.258 144 P CA -1.464 61.607 63.100 -0.047 0.000 0.811 144 P CB 0.992 32.679 31.700 -0.021 0.000 1.063 145 P HA -0.210 nan 4.420 nan 0.000 0.218 145 P C 1.334 178.576 177.300 -0.097 0.000 1.154 145 P CA 1.819 64.873 63.100 -0.078 0.000 0.872 145 P CB -0.003 31.674 31.700 -0.038 0.000 0.790 146 E N -1.558 118.591 120.200 -0.084 0.000 2.107 146 E HA -0.086 4.270 4.350 0.011 0.000 0.191 146 E C 1.750 178.289 176.600 -0.101 0.000 0.982 146 E CA 1.335 57.689 56.400 -0.076 0.000 0.809 146 E CB -0.454 29.214 29.700 -0.054 0.000 0.756 146 E HN 0.293 nan 8.360 nan 0.000 0.459 147 T N 1.012 115.481 114.554 -0.142 0.000 2.942 147 T HA -0.111 4.245 4.350 0.011 0.000 0.265 147 T C 1.758 176.322 174.700 -0.226 0.000 1.062 147 T CA 0.781 62.788 62.100 -0.154 0.000 1.139 147 T CB -0.074 68.699 68.868 -0.158 0.000 0.883 147 T HN 0.144 nan 8.240 nan 0.000 0.468 148 Q N 0.692 120.241 119.800 -0.419 0.000 2.084 148 Q HA -0.042 4.305 4.340 0.011 0.000 0.202 148 Q C 2.491 178.450 176.000 -0.069 0.000 0.978 148 Q CA 1.175 56.758 55.803 -0.367 0.000 0.844 148 Q CB -0.143 28.419 28.738 -0.294 0.000 0.898 148 Q HN 0.357 nan 8.270 nan 0.000 0.426 149 R N 0.314 120.771 120.500 -0.072 0.000 2.092 149 R HA -0.112 4.235 4.340 0.011 0.000 0.231 149 R C 2.171 178.451 176.300 -0.034 0.000 1.119 149 R CA 1.167 57.245 56.100 -0.035 0.000 0.970 149 R CB -0.232 30.041 30.300 -0.046 0.000 0.864 149 R HN 0.261 nan 8.270 nan 0.000 0.440 150 A N -0.092 122.690 122.820 -0.063 0.000 1.883 150 A HA -0.194 4.132 4.320 0.011 0.000 0.217 150 A C 1.851 179.335 177.584 -0.167 0.000 1.186 150 A CA 1.397 53.356 52.037 -0.130 0.000 0.624 150 A CB -1.021 17.876 19.000 -0.171 0.000 0.822 150 A HN 0.558 nan 8.150 nan 0.000 0.444 151 W N -0.402 120.851 121.300 -0.078 0.000 2.358 151 W HA -0.050 4.616 4.660 0.009 0.000 0.303 151 W C 2.781 179.289 176.519 -0.018 0.000 1.208 151 W CA 1.652 58.985 57.345 -0.020 0.000 1.274 151 W CB -0.224 29.273 29.460 0.062 0.000 1.138 151 W HN 0.377 nan 8.180 nan 0.000 0.515 152 A N -0.209 122.723 122.820 0.187 0.000 2.015 152 A HA -0.169 4.157 4.320 0.011 0.000 0.219 152 A C 1.927 179.530 177.584 0.032 0.000 1.163 152 A CA 1.482 53.582 52.037 0.104 0.000 0.646 152 A CB -0.504 18.536 19.000 0.067 0.000 0.806 152 A HN 0.248 nan 8.150 nan 0.000 0.448 153 K N -1.048 119.343 120.400 -0.014 0.000 2.062 153 K HA -0.037 4.289 4.320 0.011 0.000 0.205 153 K C 1.921 178.469 176.600 -0.086 0.000 1.051 153 K CA 1.096 57.349 56.287 -0.057 0.000 0.941 153 K CB -0.285 32.166 32.500 -0.083 0.000 0.719 153 K HN 0.401 nan 8.250 nan 0.000 0.440 154 L N 1.903 123.055 121.223 -0.118 0.000 1.994 154 L HA -0.186 4.161 4.340 0.011 0.000 0.208 154 L C 2.402 179.224 176.870 -0.080 0.000 1.071 154 L CA 1.692 56.435 54.840 -0.162 0.000 0.745 154 L CB -0.623 41.261 42.059 -0.293 0.000 0.892 154 L HN 0.073 nan 8.230 nan 0.000 0.431 155 R N -0.007 120.500 120.500 0.011 0.000 2.112 155 R HA -0.194 4.152 4.340 0.011 0.000 0.242 155 R C 2.114 178.427 176.300 0.021 0.000 1.137 155 R CA 1.901 58.028 56.100 0.045 0.000 0.944 155 R CB -1.304 29.048 30.300 0.087 0.000 0.857 155 R HN 0.581 nan 8.270 nan 0.000 0.435 156 G N 1.188 109.991 108.800 0.004 0.000 2.442 156 G HA2 -0.273 3.693 3.960 0.011 0.000 0.219 156 G HA3 -0.273 3.693 3.960 0.011 0.000 0.219 156 G C 1.482 176.363 174.900 -0.031 0.000 1.141 156 G CA 0.783 45.887 45.100 0.007 0.000 0.763 156 G HN 0.355 nan 8.290 nan 0.000 0.554 157 L N 0.572 121.729 121.223 -0.110 0.000 2.056 157 L HA 0.154 4.501 4.340 0.011 0.000 0.207 157 L C 2.719 179.431 176.870 -0.263 0.000 1.078 157 L CA 1.146 55.836 54.840 -0.251 0.000 0.749 157 L CB -0.378 41.510 42.059 -0.285 0.000 0.901 157 L HN 0.265 nan 8.230 nan 0.000 0.433 158 I N -1.732 118.762 120.570 -0.126 0.000 2.099 158 I HA -0.398 3.779 4.170 0.011 0.000 0.239 158 I C 2.362 178.484 176.117 0.009 0.000 1.066 158 I CA 2.009 63.279 61.300 -0.051 0.000 1.324 158 I CB -0.544 37.457 38.000 0.002 0.000 1.037 158 I HN 0.281 nan 8.210 nan 0.000 0.401 159 Y N 1.442 121.690 120.300 -0.086 0.000 2.128 159 Y HA -0.364 4.192 4.550 0.010 0.000 0.284 159 Y C 2.964 178.809 175.900 -0.092 0.000 1.154 159 Y CA 1.954 59.999 58.100 -0.090 0.000 1.149 159 Y CB -0.041 38.383 38.460 -0.061 0.000 0.976 159 Y HN 0.291 nan 8.280 nan 0.000 0.505 160 S N -1.320 114.339 115.700 -0.068 0.000 2.428 160 S HA -0.195 4.281 4.470 0.011 0.000 0.230 160 S C 1.600 176.191 174.600 -0.016 0.000 1.014 160 S CA 1.237 59.372 58.200 -0.108 0.000 0.957 160 S CB -0.632 62.554 63.200 -0.023 0.000 0.784 160 S HN 0.510 nan 8.310 nan 0.000 0.499 161 H N 1.362 120.341 119.070 -0.152 0.000 2.326 161 H HA 0.158 4.720 4.556 0.010 0.000 0.301 161 H C 2.315 177.525 175.328 -0.197 0.000 1.081 161 H CA 1.289 57.248 56.048 -0.147 0.000 1.334 161 H CB -0.810 28.882 29.762 -0.117 0.000 1.385 161 H HN 0.281 nan 8.280 nan 0.000 0.504 162 V N 0.183 120.003 119.914 -0.156 0.000 2.295 162 V HA -0.256 3.871 4.120 0.011 0.000 0.246 162 V C 2.346 178.277 176.094 -0.273 0.000 1.049 162 V CA 2.267 64.378 62.300 -0.315 0.000 1.024 162 V CB -0.813 30.606 31.823 -0.674 0.000 0.648 162 V HN 0.482 nan 8.190 nan 0.000 0.447 163 T N 0.549 114.836 114.554 -0.445 0.000 2.684 163 T HA -0.214 4.142 4.350 0.011 0.000 0.267 163 T C 2.047 176.648 174.700 -0.165 0.000 1.036 163 T CA 1.766 63.612 62.100 -0.423 0.000 1.148 163 T CB -0.486 68.011 68.868 -0.617 0.000 0.863 163 T HN 0.581 nan 8.240 nan 0.000 0.436 164 A N 1.267 124.008 122.820 -0.132 0.000 1.972 164 A HA 0.157 4.484 4.320 0.011 0.000 0.219 164 A C 2.616 180.164 177.584 -0.061 0.000 1.169 164 A CA 1.810 53.800 52.037 -0.078 0.000 0.635 164 A CB -0.996 17.956 19.000 -0.080 0.000 0.810 164 A HN 0.519 nan 8.150 nan 0.000 0.446 165 A N -1.387 121.390 122.820 -0.072 0.000 1.873 165 A HA -0.074 4.252 4.320 0.011 0.000 0.215 165 A C 2.079 179.635 177.584 -0.048 0.000 1.186 165 A CA 1.459 53.451 52.037 -0.075 0.000 0.616 165 A CB -0.839 18.098 19.000 -0.105 0.000 0.823 165 A HN 0.578 nan 8.150 nan 0.000 0.442 166 Y N -0.285 119.923 120.300 -0.153 0.000 2.128 166 Y HA -0.250 4.306 4.550 0.010 0.000 0.284 166 Y C 2.545 178.458 175.900 0.022 0.000 1.154 166 Y CA 2.119 60.161 58.100 -0.097 0.000 1.149 166 Y CB -0.067 38.243 38.460 -0.250 0.000 0.976 166 Y HN 0.253 nan 8.280 nan 0.000 0.505 167 K N 0.589 121.069 120.400 0.133 0.000 2.148 167 K HA -0.186 4.141 4.320 0.011 0.000 0.204 167 K C 1.909 178.541 176.600 0.055 0.000 1.050 167 K CA 1.424 57.771 56.287 0.099 0.000 0.942 167 K CB -0.113 32.416 32.500 0.049 0.000 0.724 167 K HN 0.378 nan 8.250 nan 0.000 0.446 168 E N -0.197 120.013 120.200 0.017 0.000 2.077 168 E HA -0.129 4.227 4.350 0.011 0.000 0.193 168 E C 1.143 177.743 176.600 0.000 0.000 0.989 168 E CA 1.468 57.864 56.400 -0.007 0.000 0.800 168 E CB 0.152 29.830 29.700 -0.037 0.000 0.746 168 E HN 0.195 nan 8.360 nan 0.000 0.452 169 V N -2.288 117.628 119.914 0.003 0.000 3.421 169 V HA 0.439 4.565 4.120 0.011 0.000 0.316 169 V C 0.837 176.960 176.094 0.047 0.000 1.347 169 V CA 0.334 62.637 62.300 0.005 0.000 1.183 169 V CB -0.271 31.534 31.823 -0.030 0.000 1.092 169 V HN 0.318 nan 8.190 nan 0.000 0.433 170 G N -0.613 108.234 108.800 0.079 0.000 2.248 170 G HA2 -0.286 3.680 3.960 0.011 0.000 0.263 170 G HA3 -0.286 3.680 3.960 0.011 0.000 0.263 170 G C -0.049 174.929 174.900 0.131 0.000 1.082 170 G CA 0.216 45.366 45.100 0.083 0.000 0.863 170 G HN 0.788 nan 8.290 nan 0.000 0.495 171 W N 0.000 121.323 121.300 0.038 0.000 2.388 171 W HA 0.000 4.667 4.660 0.012 0.000 0.303 171 W CA 0.000 57.399 57.345 0.090 0.000 1.226 171 W CB 0.000 29.590 29.460 0.217 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535