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 1vkc_1_B DATA FIRST_RESID 2 DATA SEQUENCE EYTIVDGEEY IEEIKKLDRE ISYSFVRFPI SYEEYEERHE ELFESLLSQG DATA SEQUENCE EHKFFVALNE RSELLGHVWI CITLDTVDYV KIAYIYDIEV VKWARGLGIG DATA SEQUENCE SALLRKAEEW AKERGAKKIV LRVEIDNPAV KWYEERGYKA RALIMEKPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.726 176.600 0.210 0.000 1.382 2 E CA 0.000 56.485 56.400 0.141 0.000 0.976 2 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 Y N -1.876 118.445 120.300 0.035 0.000 2.609 3 Y HA 0.883 5.430 4.550 -0.006 0.000 0.336 3 Y C -0.087 175.824 175.900 0.018 0.000 1.129 3 Y CA -0.574 57.542 58.100 0.027 0.000 1.040 3 Y CB 1.460 39.929 38.460 0.015 0.000 1.310 3 Y HN 0.912 nan 8.280 nan 0.000 0.460 4 T N 0.115 114.756 114.554 0.145 0.000 2.908 4 T HA 0.776 5.123 4.350 -0.005 0.000 0.290 4 T C -1.022 173.785 174.700 0.178 0.000 1.034 4 T CA -0.760 61.384 62.100 0.074 0.000 1.010 4 T CB 1.731 70.625 68.868 0.044 0.000 1.068 4 T HN 0.739 nan 8.240 nan 0.000 0.481 5 I N 2.685 123.334 120.570 0.131 0.000 2.355 5 I HA 0.579 4.747 4.170 -0.005 0.000 0.288 5 I C -0.034 176.167 176.117 0.140 0.000 0.999 5 I CA -1.000 60.380 61.300 0.134 0.000 1.163 5 I CB 1.507 39.554 38.000 0.079 0.000 1.316 5 I HN 0.738 nan 8.210 nan 0.000 0.454 6 V N 1.288 121.323 119.914 0.201 0.000 3.167 6 V HA 0.546 4.663 4.120 -0.005 0.000 0.310 6 V C -0.634 175.647 176.094 0.312 0.000 1.207 6 V CA -1.016 61.428 62.300 0.240 0.000 1.059 6 V CB 1.862 33.777 31.823 0.152 0.000 1.079 6 V HN 0.659 nan 8.190 nan 0.000 0.446 7 D N 0.622 121.155 120.400 0.220 0.000 2.455 7 D HA 0.438 5.075 4.640 -0.005 0.000 0.241 7 D C 1.008 177.366 176.300 0.096 0.000 1.138 7 D CA 1.159 55.197 54.000 0.063 0.000 0.877 7 D CB 1.326 42.139 40.800 0.023 0.000 1.187 7 D HN 1.039 nan 8.370 nan 0.000 0.451 8 G N 2.738 111.579 108.800 0.068 0.000 3.502 8 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.267 8 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.267 8 G C 1.040 175.979 174.900 0.065 0.000 1.090 8 G CA -0.231 44.944 45.100 0.124 0.000 0.795 8 G HN 0.523 nan 8.290 nan 0.000 0.535 9 E N 1.228 121.455 120.200 0.045 0.000 2.118 9 E HA -0.144 4.204 4.350 -0.005 0.000 0.195 9 E C 1.958 178.509 176.600 -0.081 0.000 0.992 9 E CA 1.087 57.474 56.400 -0.022 0.000 0.804 9 E CB 0.157 29.864 29.700 0.013 0.000 0.741 9 E HN 0.295 nan 8.360 nan 0.000 0.458 10 E N -0.974 119.207 120.200 -0.033 0.000 2.511 10 E HA -0.095 4.252 4.350 -0.005 0.000 0.196 10 E C 0.554 176.966 176.600 -0.313 0.000 1.066 10 E CA 0.434 56.737 56.400 -0.162 0.000 0.871 10 E CB -0.028 29.564 29.700 -0.180 0.000 0.863 10 E HN 0.497 nan 8.360 nan 0.000 0.520 11 Y N -0.545 119.644 120.300 -0.185 0.000 2.507 11 Y HA 0.259 4.807 4.550 -0.004 0.000 0.254 11 Y C 1.836 177.530 175.900 -0.343 0.000 1.171 11 Y CA -0.323 57.654 58.100 -0.206 0.000 1.238 11 Y CB 0.151 38.522 38.460 -0.148 0.000 1.148 11 Y HN -0.050 nan 8.280 nan 0.000 0.525 12 I N 0.132 120.494 120.570 -0.346 0.000 2.194 12 I HA -0.331 3.837 4.170 -0.005 0.000 0.246 12 I C 2.438 178.315 176.117 -0.399 0.000 1.093 12 I CA 1.735 62.704 61.300 -0.552 0.000 1.355 12 I CB 0.031 37.709 38.000 -0.536 0.000 1.046 12 I HN 0.214 nan 8.210 nan 0.000 0.413 13 E N 1.097 121.122 120.200 -0.291 0.000 2.051 13 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 13 E C 2.114 178.575 176.600 -0.232 0.000 0.991 13 E CA 1.734 57.978 56.400 -0.260 0.000 0.799 13 E CB -0.004 29.580 29.700 -0.193 0.000 0.748 13 E HN 0.289 nan 8.360 nan 0.000 0.449 14 E N -0.271 119.832 120.200 -0.161 0.000 2.077 14 E HA -0.127 4.220 4.350 -0.005 0.000 0.193 14 E C 2.198 178.727 176.600 -0.118 0.000 0.989 14 E CA 1.155 57.504 56.400 -0.085 0.000 0.800 14 E CB -0.501 29.221 29.700 0.036 0.000 0.746 14 E HN 0.489 nan 8.360 nan 0.000 0.452 15 I N 0.622 121.070 120.570 -0.204 0.000 2.163 15 I HA -0.299 3.868 4.170 -0.005 0.000 0.243 15 I C 2.708 178.672 176.117 -0.255 0.000 1.085 15 I CA 1.761 62.878 61.300 -0.305 0.000 1.347 15 I CB -0.306 37.349 38.000 -0.576 0.000 1.044 15 I HN 0.155 nan 8.210 nan 0.000 0.408 16 K N 1.384 121.515 120.400 -0.448 0.000 2.057 16 K HA -0.211 4.107 4.320 -0.005 0.000 0.207 16 K C 2.109 178.533 176.600 -0.293 0.000 1.049 16 K CA 1.551 57.395 56.287 -0.737 0.000 0.931 16 K CB 0.026 31.846 32.500 -1.133 0.000 0.714 16 K HN 0.178 nan 8.250 nan 0.000 0.440 17 K N 0.236 120.506 120.400 -0.217 0.000 2.057 17 K HA -0.124 4.193 4.320 -0.005 0.000 0.206 17 K C 2.101 178.672 176.600 -0.048 0.000 1.050 17 K CA 1.086 57.300 56.287 -0.121 0.000 0.935 17 K CB -0.148 32.296 32.500 -0.093 0.000 0.715 17 K HN 0.105 nan 8.250 nan 0.000 0.439 18 L N 1.767 122.983 121.223 -0.012 0.000 2.056 18 L HA -0.175 4.163 4.340 -0.005 0.000 0.207 18 L C 1.818 178.762 176.870 0.123 0.000 1.078 18 L CA 1.919 56.797 54.840 0.062 0.000 0.749 18 L CB -0.461 41.650 42.059 0.088 0.000 0.901 18 L HN 0.116 nan 8.230 nan 0.000 0.433 19 D N -0.769 119.732 120.400 0.167 0.000 2.117 19 D HA -0.264 4.374 4.640 -0.005 0.000 0.197 19 D C 2.382 178.786 176.300 0.173 0.000 0.987 19 D CA 1.321 55.504 54.000 0.305 0.000 0.829 19 D CB -0.132 40.985 40.800 0.529 0.000 0.961 19 D HN 0.286 nan 8.370 nan 0.000 0.460 20 R N 0.023 120.437 120.500 -0.143 0.000 2.081 20 R HA -0.196 4.142 4.340 -0.005 0.000 0.235 20 R C 2.057 178.414 176.300 0.095 0.000 1.131 20 R CA 1.672 57.505 56.100 -0.445 0.000 0.960 20 R CB -0.192 29.776 30.300 -0.553 0.000 0.856 20 R HN 0.134 nan 8.270 nan 0.000 0.436 21 E N 0.763 121.023 120.200 0.099 0.000 2.028 21 E HA -0.135 4.213 4.350 -0.005 0.000 0.191 21 E C 1.905 178.610 176.600 0.175 0.000 0.988 21 E CA 1.621 58.106 56.400 0.143 0.000 0.799 21 E CB -0.252 29.501 29.700 0.089 0.000 0.755 21 E HN 0.440 nan 8.360 nan 0.000 0.447 22 I N 0.187 120.866 120.570 0.181 0.000 2.179 22 I HA -0.239 3.928 4.170 -0.005 0.000 0.242 22 I C 2.224 178.516 176.117 0.293 0.000 1.088 22 I CA 1.304 62.730 61.300 0.209 0.000 1.357 22 I CB -0.238 37.900 38.000 0.231 0.000 1.051 22 I HN 0.061 nan 8.210 nan 0.000 0.409 23 S N -0.282 115.639 115.700 0.369 0.000 2.423 23 S HA -0.194 4.274 4.470 -0.005 0.000 0.231 23 S C 1.881 176.692 174.600 0.351 0.000 1.014 23 S CA 0.750 59.238 58.200 0.480 0.000 0.965 23 S CB -0.403 63.109 63.200 0.520 0.000 0.785 23 S HN 0.417 nan 8.310 nan 0.000 0.495 24 Y N 3.188 123.495 120.300 0.013 0.000 2.256 24 Y HA -0.199 4.348 4.550 -0.005 0.000 0.288 24 Y C 2.526 178.284 175.900 -0.238 0.000 1.155 24 Y CA 1.199 59.068 58.100 -0.384 0.000 1.203 24 Y CB -0.638 37.574 38.460 -0.412 0.000 0.980 24 Y HN 0.367 nan 8.280 nan 0.000 0.530 25 S N -1.147 114.364 115.700 -0.315 0.000 2.474 25 S HA -0.154 4.314 4.470 -0.005 0.000 0.235 25 S C 1.483 175.725 174.600 -0.598 0.000 0.997 25 S CA 0.947 58.825 58.200 -0.537 0.000 0.949 25 S CB -1.221 61.643 63.200 -0.561 0.000 0.766 25 S HN 0.390 nan 8.310 nan 0.000 0.517 26 F N 1.605 121.493 119.950 -0.104 0.000 2.765 26 F HA 0.381 4.906 4.527 -0.005 0.000 0.302 26 F C 0.514 176.287 175.800 -0.044 0.000 1.111 26 F CA -0.522 57.448 58.000 -0.049 0.000 1.359 26 F CB 0.138 39.147 39.000 0.015 0.000 1.097 26 F HN -0.027 nan 8.300 nan 0.000 0.577 27 V N 1.630 121.541 119.914 -0.006 0.000 2.508 27 V HA 0.075 4.192 4.120 -0.005 0.000 0.281 27 V C 1.013 177.125 176.094 0.031 0.000 1.041 27 V CA -0.037 62.285 62.300 0.037 0.000 1.016 27 V CB 1.112 32.899 31.823 -0.061 0.000 0.984 27 V HN 0.287 nan 8.190 nan 0.000 0.478 28 R N 3.017 123.616 120.500 0.165 0.000 2.393 28 R HA 0.316 4.653 4.340 -0.005 0.000 0.244 28 R C -0.552 175.752 176.300 0.006 0.000 0.920 28 R CA 0.097 56.242 56.100 0.075 0.000 1.076 28 R CB 0.269 30.604 30.300 0.058 0.000 1.119 28 R HN 0.547 nan 8.270 nan 0.000 0.524 29 F N 1.183 121.138 119.950 0.008 0.000 2.508 29 F HA 0.337 4.861 4.527 -0.005 0.000 0.325 29 F C -1.617 174.199 175.800 0.028 0.000 1.090 29 F CA -2.745 55.270 58.000 0.025 0.000 0.945 29 F CB 1.670 40.698 39.000 0.047 0.000 1.156 29 F HN -0.161 nan 8.300 nan 0.000 0.463 30 P HA 0.150 nan 4.420 nan 0.000 0.230 30 P C -0.699 176.695 177.300 0.156 0.000 1.791 30 P CA 0.238 63.408 63.100 0.116 0.000 1.020 30 P CB -0.640 31.099 31.700 0.064 0.000 1.977 31 I N -1.297 119.389 120.570 0.193 0.000 2.566 31 I HA 0.505 4.673 4.170 -0.005 0.000 0.303 31 I C 0.527 176.770 176.117 0.210 0.000 0.983 31 I CA -1.078 60.337 61.300 0.192 0.000 1.235 31 I CB 1.584 39.709 38.000 0.208 0.000 1.386 31 I HN 0.001 nan 8.210 nan 0.000 0.494 32 S N 3.443 119.247 115.700 0.173 0.000 2.584 32 S HA 0.056 4.523 4.470 -0.005 0.000 0.270 32 S C 0.752 175.484 174.600 0.219 0.000 1.346 32 S CA -0.249 58.058 58.200 0.178 0.000 1.018 32 S CB 0.570 63.843 63.200 0.122 0.000 0.899 32 S HN 0.808 nan 8.310 nan 0.000 0.542 33 Y N 1.145 121.504 120.300 0.097 0.000 2.224 33 Y HA -0.134 4.413 4.550 -0.005 0.000 0.289 33 Y C 2.465 178.405 175.900 0.066 0.000 1.146 33 Y CA 2.224 60.329 58.100 0.008 0.000 1.182 33 Y CB -0.234 38.129 38.460 -0.162 0.000 0.983 33 Y HN 0.913 nan 8.280 nan 0.000 0.524 34 E N 0.782 121.012 120.200 0.049 0.000 2.051 34 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 34 E C 1.870 178.437 176.600 -0.055 0.000 0.991 34 E CA 2.104 58.493 56.400 -0.018 0.000 0.799 34 E CB -0.203 29.521 29.700 0.039 0.000 0.748 34 E HN 0.635 nan 8.360 nan 0.000 0.449 35 E N -1.064 119.143 120.200 0.011 0.000 2.077 35 E HA -0.202 4.146 4.350 -0.005 0.000 0.193 35 E C 1.958 178.567 176.600 0.015 0.000 0.989 35 E CA 1.211 57.625 56.400 0.023 0.000 0.800 35 E CB -0.372 29.370 29.700 0.070 0.000 0.746 35 E HN 0.433 nan 8.360 nan 0.000 0.452 36 Y N 1.935 122.181 120.300 -0.089 0.000 2.128 36 Y HA -0.243 4.304 4.550 -0.005 0.000 0.284 36 Y C 2.081 177.878 175.900 -0.171 0.000 1.154 36 Y CA 1.693 59.739 58.100 -0.089 0.000 1.149 36 Y CB 0.073 38.497 38.460 -0.059 0.000 0.976 36 Y HN -0.037 nan 8.280 nan 0.000 0.505 37 E N 0.276 120.155 120.200 -0.535 0.000 2.070 37 E HA -0.278 4.070 4.350 -0.005 0.000 0.197 37 E C 2.082 178.503 176.600 -0.299 0.000 1.004 37 E CA 1.863 57.947 56.400 -0.526 0.000 0.805 37 E CB -0.245 29.216 29.700 -0.398 0.000 0.744 37 E HN 0.827 nan 8.360 nan 0.000 0.451 38 E N 0.747 120.829 120.200 -0.196 0.000 2.106 38 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 38 E C 2.106 178.641 176.600 -0.109 0.000 0.984 38 E CA 0.683 57.013 56.400 -0.118 0.000 0.806 38 E CB -0.247 29.408 29.700 -0.074 0.000 0.750 38 E HN 0.116 nan 8.360 nan 0.000 0.458 39 R N 0.035 120.464 120.500 -0.119 0.000 2.073 39 R HA -0.083 4.254 4.340 -0.005 0.000 0.229 39 R C 2.670 178.904 176.300 -0.110 0.000 1.120 39 R CA 1.421 57.469 56.100 -0.087 0.000 0.967 39 R CB -0.581 29.693 30.300 -0.043 0.000 0.862 39 R HN 0.372 nan 8.270 nan 0.000 0.436 40 H N 1.072 119.955 119.070 -0.312 0.000 2.319 40 H HA -0.170 4.383 4.556 -0.005 0.000 0.299 40 H C 1.901 177.164 175.328 -0.109 0.000 1.092 40 H CA 2.111 57.994 56.048 -0.275 0.000 1.302 40 H CB 0.261 29.669 29.762 -0.590 0.000 1.373 40 H HN 0.138 nan 8.280 nan 0.000 0.497 41 E N 0.866 121.007 120.200 -0.099 0.000 2.038 41 E HA -0.178 4.169 4.350 -0.005 0.000 0.195 41 E C 2.272 178.836 176.600 -0.060 0.000 1.000 41 E CA 1.945 58.297 56.400 -0.079 0.000 0.803 41 E CB -0.215 29.445 29.700 -0.066 0.000 0.750 41 E HN 0.638 nan 8.360 nan 0.000 0.448 42 E N -0.462 119.699 120.200 -0.065 0.000 2.058 42 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 42 E C 2.072 178.647 176.600 -0.041 0.000 0.997 42 E CA 1.261 57.634 56.400 -0.044 0.000 0.801 42 E CB -0.264 29.408 29.700 -0.047 0.000 0.746 42 E HN 0.235 nan 8.360 nan 0.000 0.450 43 L N 0.287 121.468 121.223 -0.069 0.000 2.056 43 L HA -0.119 4.219 4.340 -0.005 0.000 0.207 43 L C 2.050 178.882 176.870 -0.063 0.000 1.078 43 L CA 1.514 56.307 54.840 -0.077 0.000 0.749 43 L CB -0.596 41.411 42.059 -0.088 0.000 0.901 43 L HN 0.084 nan 8.230 nan 0.000 0.433 44 F N 0.242 120.058 119.950 -0.224 0.000 2.102 44 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 44 F C 2.415 178.197 175.800 -0.030 0.000 1.105 44 F CA 1.790 59.719 58.000 -0.118 0.000 1.239 44 F CB -0.006 38.834 39.000 -0.268 0.000 0.991 44 F HN 0.139 nan 8.300 nan 0.000 0.474 45 E N -0.350 119.963 120.200 0.188 0.000 2.106 45 E HA -0.190 4.157 4.350 -0.005 0.000 0.192 45 E C 2.393 179.001 176.600 0.014 0.000 0.984 45 E CA 1.145 57.606 56.400 0.102 0.000 0.806 45 E CB -0.812 28.927 29.700 0.065 0.000 0.750 45 E HN 0.376 nan 8.360 nan 0.000 0.458 46 S N 0.664 116.357 115.700 -0.011 0.000 2.359 46 S HA -0.118 4.349 4.470 -0.005 0.000 0.224 46 S C 2.111 176.682 174.600 -0.047 0.000 1.035 46 S CA 0.902 59.085 58.200 -0.029 0.000 1.018 46 S CB -0.199 62.975 63.200 -0.043 0.000 0.876 46 S HN 0.174 nan 8.310 nan 0.000 0.448 47 L N 0.554 121.704 121.223 -0.121 0.000 2.083 47 L HA -0.053 4.284 4.340 -0.005 0.000 0.209 47 L C 2.441 179.276 176.870 -0.058 0.000 1.083 47 L CA 0.825 55.543 54.840 -0.205 0.000 0.752 47 L CB -0.458 41.207 42.059 -0.657 0.000 0.899 47 L HN 0.352 nan 8.230 nan 0.000 0.433 48 L N -0.312 120.863 121.223 -0.080 0.000 2.291 48 L HA -0.109 4.229 4.340 -0.005 0.000 0.214 48 L C 2.699 179.498 176.870 -0.117 0.000 1.120 48 L CA 1.594 56.286 54.840 -0.247 0.000 0.799 48 L CB -0.389 41.539 42.059 -0.219 0.000 0.925 48 L HN 0.305 nan 8.230 nan 0.000 0.446 49 S N -1.028 114.680 115.700 0.014 0.000 2.383 49 S HA 0.004 4.471 4.470 -0.005 0.000 0.227 49 S C 1.113 175.787 174.600 0.124 0.000 1.026 49 S CA 0.833 59.068 58.200 0.058 0.000 0.981 49 S CB -0.760 62.462 63.200 0.038 0.000 0.818 49 S HN 0.550 nan 8.310 nan 0.000 0.472 50 Q N 0.240 120.154 119.800 0.190 0.000 2.345 50 Q HA 0.662 5.000 4.340 -0.005 0.000 0.268 50 Q C 0.388 176.557 176.000 0.281 0.000 1.054 50 Q CA -0.528 55.386 55.803 0.185 0.000 0.835 50 Q CB 0.809 29.612 28.738 0.108 0.000 1.339 50 Q HN 1.820 nan 8.270 nan 0.000 0.447 51 G N -0.320 108.564 108.800 0.139 0.000 2.710 51 G HA2 0.130 4.087 3.960 -0.005 0.000 0.668 51 G HA3 0.130 4.087 3.960 -0.005 0.000 0.668 51 G C -0.494 174.370 174.900 -0.059 0.000 1.320 51 G CA -0.051 45.044 45.100 -0.008 0.000 0.860 51 G HN 1.525 nan 8.290 nan 0.000 0.538 52 E N 0.745 120.854 120.200 -0.151 0.000 2.046 52 E HA 0.531 4.878 4.350 -0.005 0.000 0.279 52 E C 0.045 176.573 176.600 -0.120 0.000 0.989 52 E CA -0.460 55.926 56.400 -0.022 0.000 0.798 52 E CB -0.033 29.705 29.700 0.064 0.000 1.086 52 E HN 0.595 nan 8.360 nan 0.000 0.399 53 H N 2.780 121.939 119.070 0.148 0.000 2.533 53 H HA 0.632 5.185 4.556 -0.005 0.000 0.343 53 H C -0.236 175.021 175.328 -0.119 0.000 1.160 53 H CA -0.898 55.197 56.048 0.078 0.000 1.218 53 H CB 2.114 31.962 29.762 0.143 0.000 1.566 53 H HN 0.311 nan 8.280 nan 0.000 0.522 54 K N 1.878 122.112 120.400 -0.277 0.000 2.482 54 K HA 0.349 4.667 4.320 -0.005 0.000 0.251 54 K C -1.967 174.215 176.600 -0.697 0.000 0.936 54 K CA -0.434 55.459 56.287 -0.657 0.000 0.791 54 K CB 0.916 32.487 32.500 -1.548 0.000 1.213 54 K HN 0.280 nan 8.250 nan 0.000 0.428 55 F N 4.249 123.958 119.950 -0.402 0.000 2.458 55 F HA 0.535 5.059 4.527 -0.005 0.000 0.336 55 F C -0.475 175.070 175.800 -0.426 0.000 1.114 55 F CA -0.529 57.316 58.000 -0.258 0.000 0.987 55 F CB 1.039 39.929 39.000 -0.182 0.000 1.130 55 F HN 0.311 nan 8.300 nan 0.000 0.458 56 F N 2.418 122.458 119.950 0.150 0.000 2.469 56 F HA 0.684 5.209 4.527 -0.003 0.000 0.332 56 F C -0.184 175.695 175.800 0.131 0.000 1.103 56 F CA -1.233 56.823 58.000 0.094 0.000 0.979 56 F CB 1.817 40.846 39.000 0.049 0.000 1.137 56 F HN 0.220 nan 8.300 nan 0.000 0.463 57 V N 0.276 120.341 119.914 0.251 0.000 2.680 57 V HA 0.943 5.060 4.120 -0.005 0.000 0.309 57 V C -0.500 175.622 176.094 0.047 0.000 1.052 57 V CA -1.243 61.106 62.300 0.081 0.000 0.908 57 V CB 1.236 32.950 31.823 -0.181 0.000 1.001 57 V HN 0.936 nan 8.190 nan 0.000 0.431 58 A N 5.518 128.341 122.820 0.004 0.000 2.260 58 A HA 0.849 5.166 4.320 -0.005 0.000 0.308 58 A C -0.490 177.072 177.584 -0.036 0.000 1.254 58 A CA -0.524 51.519 52.037 0.010 0.000 0.874 58 A CB 0.134 19.051 19.000 -0.137 0.000 1.153 58 A HN 0.955 nan 8.150 nan 0.000 0.527 59 L N 2.798 124.044 121.223 0.038 0.000 2.354 59 L HA 0.415 4.752 4.340 -0.005 0.000 0.269 59 L C 0.130 177.075 176.870 0.124 0.000 1.005 59 L CA -1.186 53.666 54.840 0.021 0.000 0.819 59 L CB 1.921 43.966 42.059 -0.023 0.000 1.311 59 L HN 0.911 nan 8.230 nan 0.000 0.423 60 N N 0.494 119.273 118.700 0.131 0.000 2.366 60 N HA 0.160 4.897 4.740 -0.005 0.000 0.277 60 N C 0.832 176.416 175.510 0.124 0.000 1.275 60 N CA 0.166 53.314 53.050 0.162 0.000 0.964 60 N CB 0.116 38.719 38.487 0.194 0.000 1.167 60 N HN 0.620 nan 8.380 nan 0.000 0.568 61 E N -1.446 118.819 120.200 0.110 0.000 2.160 61 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 61 E C 2.073 178.721 176.600 0.080 0.000 0.991 61 E CA 2.369 58.818 56.400 0.082 0.000 0.810 61 E CB -1.203 28.537 29.700 0.067 0.000 0.742 61 E HN 0.816 nan 8.360 nan 0.000 0.466 62 R N -0.242 120.312 120.500 0.089 0.000 2.325 62 R HA 0.400 4.738 4.340 -0.005 0.000 0.214 62 R C 1.712 178.076 176.300 0.106 0.000 0.961 62 R CA 0.834 56.985 56.100 0.085 0.000 1.086 62 R CB -1.179 29.168 30.300 0.078 0.000 1.037 62 R HN 0.612 nan 8.270 nan 0.000 0.493 63 S N -2.355 113.416 115.700 0.119 0.000 3.476 63 S HA -0.157 4.310 4.470 -0.005 0.000 0.309 63 S C 0.468 175.178 174.600 0.183 0.000 1.222 63 S CA 0.945 59.238 58.200 0.154 0.000 0.922 63 S CB -2.080 61.231 63.200 0.185 0.000 1.023 63 S HN 1.316 nan 8.310 nan 0.000 0.591 64 E N 0.067 120.357 120.200 0.150 0.000 2.366 64 E HA 0.616 4.963 4.350 -0.005 0.000 0.266 64 E C -0.246 176.413 176.600 0.100 0.000 1.051 64 E CA -0.387 56.111 56.400 0.163 0.000 0.884 64 E CB 0.443 30.254 29.700 0.185 0.000 1.006 64 E HN 0.489 nan 8.360 nan 0.000 0.417 65 L N 2.802 124.076 121.223 0.086 0.000 2.315 65 L HA 0.281 4.618 4.340 -0.005 0.000 0.283 65 L C 0.594 177.447 176.870 -0.029 0.000 1.089 65 L CA 0.264 55.090 54.840 -0.024 0.000 0.833 65 L CB 0.215 42.281 42.059 0.011 0.000 1.170 65 L HN 0.747 nan 8.230 nan 0.000 0.442 66 L N 4.718 125.877 121.223 -0.106 0.000 2.408 66 L HA 0.499 4.836 4.340 -0.005 0.000 0.215 66 L C 1.025 177.751 176.870 -0.239 0.000 1.081 66 L CA 0.420 55.113 54.840 -0.245 0.000 0.840 66 L CB -0.198 41.695 42.059 -0.277 0.000 1.002 66 L HN 0.809 nan 8.230 nan 0.000 0.468 67 G N -1.314 107.409 108.800 -0.130 0.000 2.441 67 G HA2 0.459 4.416 3.960 -0.005 0.000 0.294 67 G HA3 0.459 4.416 3.960 -0.005 0.000 0.294 67 G C -2.057 172.889 174.900 0.076 0.000 1.393 67 G CA -0.512 44.552 45.100 -0.059 0.000 0.796 67 G HN 0.292 nan 8.290 nan 0.000 0.494 68 H N -2.899 116.195 119.070 0.040 0.000 3.017 68 H HA 0.792 5.345 4.556 -0.004 0.000 0.346 68 H C -1.953 173.495 175.328 0.200 0.000 1.286 68 H CA -1.152 54.977 56.048 0.135 0.000 1.120 68 H CB 1.961 31.829 29.762 0.178 0.000 1.860 68 H HN 1.009 nan 8.280 nan 0.000 0.542 69 V N 2.082 122.165 119.914 0.280 0.000 2.604 69 V HA 0.474 4.592 4.120 -0.005 0.000 0.305 69 V C -1.687 174.696 176.094 0.481 0.000 1.043 69 V CA -0.607 61.853 62.300 0.266 0.000 0.888 69 V CB 1.593 33.553 31.823 0.227 0.000 0.995 69 V HN 0.878 nan 8.190 nan 0.000 0.429 70 W N 8.285 129.705 121.300 0.201 0.000 2.318 70 W HA 0.714 5.371 4.660 -0.005 0.000 0.315 70 W C -1.179 175.298 176.519 -0.070 0.000 1.033 70 W CA -1.783 55.530 57.345 -0.054 0.000 1.275 70 W CB 0.955 30.506 29.460 0.153 0.000 1.250 70 W HN 0.471 nan 8.180 nan 0.000 0.421 71 I N 6.472 127.135 120.570 0.154 0.000 2.460 71 I HA 0.383 4.550 4.170 -0.005 0.000 0.298 71 I C -0.376 175.782 176.117 0.068 0.000 0.989 71 I CA -0.745 60.583 61.300 0.046 0.000 1.173 71 I CB 1.802 39.832 38.000 0.050 0.000 1.338 71 I HN 0.312 nan 8.210 nan 0.000 0.456 72 C N 7.468 126.749 119.300 -0.032 0.000 2.397 72 C HA 0.541 4.998 4.460 -0.005 0.000 0.325 72 C C -0.345 174.627 174.990 -0.029 0.000 1.201 72 C CA -0.615 58.344 59.018 -0.099 0.000 1.377 72 C CB 0.222 27.820 27.740 -0.235 0.000 2.038 72 C HN 0.598 nan 8.230 nan 0.000 0.457 73 I N 5.682 126.270 120.570 0.030 0.000 2.416 73 I HA 0.418 4.585 4.170 -0.005 0.000 0.288 73 I C 0.815 176.901 176.117 -0.051 0.000 1.051 73 I CA 0.976 62.288 61.300 0.021 0.000 1.375 73 I CB 0.976 38.997 38.000 0.036 0.000 1.407 73 I HN 0.891 nan 8.210 nan 0.000 0.516 74 T N 6.423 120.945 114.554 -0.054 0.000 2.648 74 T HA 0.581 4.928 4.350 -0.005 0.000 0.304 74 T C -1.116 173.543 174.700 -0.068 0.000 1.312 74 T CA -0.577 61.478 62.100 -0.075 0.000 1.023 74 T CB 1.009 69.806 68.868 -0.118 0.000 1.612 74 T HN 0.319 nan 8.240 nan 0.000 0.487 75 L N 2.176 123.350 121.223 -0.083 0.000 2.322 75 L HA 0.457 4.795 4.340 -0.005 0.000 0.279 75 L C 0.314 177.092 176.870 -0.154 0.000 1.036 75 L CA -0.853 53.931 54.840 -0.094 0.000 0.807 75 L CB 1.270 43.286 42.059 -0.071 0.000 1.226 75 L HN 0.681 nan 8.230 nan 0.000 0.433 76 D N 1.230 121.532 120.400 -0.164 0.000 2.425 76 D HA -0.034 4.603 4.640 -0.005 0.000 0.247 76 D C 0.946 176.996 176.300 -0.417 0.000 1.147 76 D CA 0.025 53.900 54.000 -0.209 0.000 0.879 76 D CB 1.534 42.249 40.800 -0.142 0.000 1.179 76 D HN 0.704 nan 8.370 nan 0.000 0.456 77 T N 0.230 114.568 114.554 -0.360 0.000 3.118 77 T HA 0.001 4.348 4.350 -0.005 0.000 0.260 77 T C 1.535 175.956 174.700 -0.464 0.000 1.139 77 T CA 0.267 62.094 62.100 -0.455 0.000 1.085 77 T CB 0.279 69.007 68.868 -0.233 0.000 0.934 77 T HN 0.228 nan 8.240 nan 0.000 0.518 78 V N 0.813 120.535 119.914 -0.320 0.000 2.806 78 V HA 0.141 4.258 4.120 -0.005 0.000 0.239 78 V C 1.976 178.063 176.094 -0.012 0.000 1.113 78 V CA 0.663 62.895 62.300 -0.114 0.000 1.137 78 V CB 0.193 31.991 31.823 -0.042 0.000 0.865 78 V HN 0.322 nan 8.190 nan 0.000 0.482 79 D N -1.080 119.278 120.400 -0.070 0.000 2.354 79 D HA 0.051 4.689 4.640 -0.005 0.000 0.209 79 D C 0.209 176.605 176.300 0.161 0.000 1.015 79 D CA 0.113 54.151 54.000 0.063 0.000 0.867 79 D CB 0.138 40.945 40.800 0.011 0.000 0.933 79 D HN 0.477 nan 8.370 nan 0.000 0.520 80 Y N -0.515 119.774 120.300 -0.018 0.000 3.305 80 Y HA -0.265 4.282 4.550 -0.005 0.000 0.212 80 Y C 0.245 176.133 175.900 -0.021 0.000 1.248 80 Y CA -0.084 58.004 58.100 -0.020 0.000 1.359 80 Y CB -2.161 36.288 38.460 -0.018 0.000 1.407 80 Y HN -0.102 nan 8.280 nan 0.000 0.572 81 V N -3.841 116.092 119.914 0.033 0.000 2.960 81 V HA 0.688 4.806 4.120 -0.005 0.000 0.315 81 V C 0.154 176.237 176.094 -0.017 0.000 1.087 81 V CA -1.324 60.985 62.300 0.015 0.000 0.982 81 V CB 1.945 33.772 31.823 0.006 0.000 1.039 81 V HN 0.036 nan 8.190 nan 0.000 0.437 82 K N 2.867 123.256 120.400 -0.019 0.000 2.484 82 K HA 0.423 4.741 4.320 -0.005 0.000 0.280 82 K C -0.386 176.193 176.600 -0.036 0.000 1.013 82 K CA 0.580 56.847 56.287 -0.033 0.000 1.029 82 K CB -0.709 31.767 32.500 -0.041 0.000 0.902 82 K HN 1.099 nan 8.250 nan 0.000 0.481 83 I N -0.327 120.223 120.570 -0.033 0.000 3.074 83 I HA 0.821 4.988 4.170 -0.005 0.000 0.310 83 I C -0.609 175.510 176.117 0.003 0.000 1.153 83 I CA -1.354 59.936 61.300 -0.016 0.000 0.993 83 I CB 2.481 40.475 38.000 -0.010 0.000 1.237 83 I HN 0.633 nan 8.210 nan 0.000 0.443 84 A N 2.747 125.585 122.820 0.031 0.000 2.273 84 A HA 0.580 4.898 4.320 -0.005 0.000 0.315 84 A C -1.523 176.086 177.584 0.041 0.000 1.256 84 A CA -0.368 51.712 52.037 0.072 0.000 0.851 84 A CB 0.354 19.439 19.000 0.141 0.000 1.172 84 A HN 0.709 nan 8.150 nan 0.000 0.508 85 Y N 4.154 124.360 120.300 -0.158 0.000 2.326 85 Y HA 0.487 5.035 4.550 -0.004 0.000 0.337 85 Y C -0.245 175.440 175.900 -0.359 0.000 1.023 85 Y CA -0.892 57.038 58.100 -0.283 0.000 1.143 85 Y CB 0.810 39.010 38.460 -0.433 0.000 1.183 85 Y HN 0.508 nan 8.280 nan 0.000 0.485 86 I N 8.317 128.498 120.570 -0.649 0.000 2.301 86 I HA 0.001 4.168 4.170 -0.005 0.000 0.292 86 I C 0.243 176.048 176.117 -0.520 0.000 1.046 86 I CA 0.021 61.071 61.300 -0.416 0.000 1.282 86 I CB 0.227 38.083 38.000 -0.241 0.000 1.409 86 I HN 0.896 nan 8.210 nan 0.000 0.484 87 Y N 3.861 123.992 120.300 -0.281 0.000 2.220 87 Y HA -0.134 4.413 4.550 -0.004 0.000 0.291 87 Y C 1.001 176.823 175.900 -0.130 0.000 1.129 87 Y CA 0.713 58.629 58.100 -0.306 0.000 1.161 87 Y CB 0.402 38.324 38.460 -0.897 0.000 0.997 87 Y HN 0.612 nan 8.280 nan 0.000 0.522 88 D N -1.454 119.055 120.400 0.181 0.000 2.671 88 D HA 0.283 4.920 4.640 -0.005 0.000 0.273 88 D C -1.398 174.949 176.300 0.078 0.000 1.264 88 D CA -0.503 53.584 54.000 0.144 0.000 0.788 88 D CB 1.138 42.089 40.800 0.251 0.000 1.324 88 D HN 0.031 nan 8.370 nan 0.000 0.424 89 I N 0.065 120.615 120.570 -0.033 0.000 2.512 89 I HA 0.351 4.519 4.170 -0.005 0.000 0.287 89 I C -0.789 175.212 176.117 -0.192 0.000 1.069 89 I CA -0.521 60.696 61.300 -0.139 0.000 1.056 89 I CB 2.090 40.062 38.000 -0.046 0.000 1.229 89 I HN 0.255 nan 8.210 nan 0.000 0.429 90 E N 5.008 125.011 120.200 -0.327 0.000 2.292 90 E HA 0.675 5.022 4.350 -0.005 0.000 0.272 90 E C -1.503 175.009 176.600 -0.147 0.000 0.881 90 E CA -0.741 55.561 56.400 -0.163 0.000 0.754 90 E CB 3.610 33.310 29.700 -0.000 0.000 1.201 90 E HN 0.203 nan 8.360 nan 0.000 0.425 91 V N 2.468 122.301 119.914 -0.134 0.000 2.656 91 V HA 0.252 4.369 4.120 -0.005 0.000 0.307 91 V C -0.051 175.920 176.094 -0.206 0.000 1.051 91 V CA -1.057 61.129 62.300 -0.190 0.000 0.893 91 V CB 1.840 33.524 31.823 -0.231 0.000 0.999 91 V HN 0.606 nan 8.190 nan 0.000 0.426 92 V N 2.810 122.540 119.914 -0.306 0.000 2.788 92 V HA 0.146 4.264 4.120 -0.005 0.000 0.307 92 V C 1.545 177.381 176.094 -0.429 0.000 1.069 92 V CA 0.337 62.411 62.300 -0.377 0.000 1.173 92 V CB 0.036 31.509 31.823 -0.584 0.000 0.925 92 V HN 1.025 nan 8.190 nan 0.000 0.492 93 K N 4.411 124.674 120.400 -0.228 0.000 2.103 93 K HA -0.149 4.169 4.320 -0.005 0.000 0.207 93 K C 1.738 178.298 176.600 -0.067 0.000 1.048 93 K CA 2.039 58.270 56.287 -0.094 0.000 0.930 93 K CB -0.325 32.189 32.500 0.023 0.000 0.716 93 K HN 0.946 nan 8.250 nan 0.000 0.444 94 W N 0.229 121.524 121.300 -0.008 0.000 2.905 94 W HA 0.318 4.975 4.660 -0.004 0.000 0.251 94 W C 1.135 177.646 176.519 -0.013 0.000 1.305 94 W CA 0.258 57.598 57.345 -0.008 0.000 1.465 94 W CB -0.134 29.325 29.460 -0.003 0.000 1.122 94 W HN 0.131 nan 8.180 nan 0.000 0.659 95 A N 1.255 123.755 122.820 -0.533 0.000 2.308 95 A HA 0.203 4.520 4.320 -0.005 0.000 0.217 95 A C 1.152 178.585 177.584 -0.252 0.000 1.216 95 A CA -0.444 51.318 52.037 -0.459 0.000 0.864 95 A CB -0.300 18.183 19.000 -0.861 0.000 0.902 95 A HN 0.111 nan 8.150 nan 0.000 0.499 96 R N -0.949 119.433 120.500 -0.197 0.000 2.643 96 R HA 0.367 4.705 4.340 -0.005 0.000 0.270 96 R C 1.232 177.493 176.300 -0.065 0.000 1.061 96 R CA 0.801 56.819 56.100 -0.136 0.000 1.107 96 R CB 0.132 30.362 30.300 -0.118 0.000 0.999 96 R HN 0.604 nan 8.270 nan 0.000 0.460 97 G N 1.005 109.775 108.800 -0.050 0.000 2.195 97 G HA2 -0.230 3.728 3.960 -0.005 0.000 0.246 97 G HA3 -0.230 3.728 3.960 -0.005 0.000 0.246 97 G C 0.312 175.221 174.900 0.016 0.000 0.984 97 G CA -0.239 44.858 45.100 -0.004 0.000 0.633 97 G HN 0.425 nan 8.290 nan 0.000 0.525 98 L N 1.082 122.302 121.223 -0.005 0.000 2.611 98 L HA 0.522 4.859 4.340 -0.005 0.000 0.229 98 L C 2.143 179.050 176.870 0.061 0.000 1.137 98 L CA 1.257 56.118 54.840 0.034 0.000 0.901 98 L CB -0.119 41.949 42.059 0.015 0.000 1.098 98 L HN 1.302 nan 8.230 nan 0.000 0.456 99 G N -0.476 108.348 108.800 0.040 0.000 2.155 99 G HA2 -0.340 3.618 3.960 -0.005 0.000 0.257 99 G HA3 -0.340 3.618 3.960 -0.005 0.000 0.257 99 G C 1.256 176.184 174.900 0.047 0.000 0.983 99 G CA 0.716 45.864 45.100 0.079 0.000 0.676 99 G HN 0.399 nan 8.290 nan 0.000 0.528 100 I N 0.632 121.135 120.570 -0.112 0.000 2.226 100 I HA -0.055 4.112 4.170 -0.005 0.000 0.245 100 I C 2.988 179.042 176.117 -0.105 0.000 1.100 100 I CA 1.658 62.793 61.300 -0.274 0.000 1.374 100 I CB -0.470 37.210 38.000 -0.533 0.000 1.057 100 I HN 0.284 nan 8.210 nan 0.000 0.413 101 G N -0.433 108.323 108.800 -0.074 0.000 2.418 101 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.217 101 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.217 101 G C 1.777 176.781 174.900 0.174 0.000 1.158 101 G CA 1.066 46.149 45.100 -0.028 0.000 0.771 101 G HN 0.365 nan 8.290 nan 0.000 0.545 102 S N 0.634 116.510 115.700 0.293 0.000 2.368 102 S HA 0.003 4.470 4.470 -0.005 0.000 0.225 102 S C 2.734 177.417 174.600 0.137 0.000 1.030 102 S CA 1.664 60.034 58.200 0.283 0.000 0.999 102 S CB -0.459 62.863 63.200 0.203 0.000 0.844 102 S HN 0.557 nan 8.310 nan 0.000 0.459 103 A N 1.134 124.024 122.820 0.117 0.000 1.933 103 A HA 0.055 4.373 4.320 -0.005 0.000 0.218 103 A C 2.173 179.794 177.584 0.062 0.000 1.175 103 A CA 1.308 53.407 52.037 0.103 0.000 0.628 103 A CB -0.716 18.402 19.000 0.196 0.000 0.814 103 A HN 0.566 nan 8.150 nan 0.000 0.444 104 L N -1.142 120.119 121.223 0.063 0.000 2.093 104 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 104 L C 2.516 179.432 176.870 0.076 0.000 1.085 104 L CA 0.942 55.812 54.840 0.050 0.000 0.755 104 L CB -0.449 41.645 42.059 0.058 0.000 0.904 104 L HN 0.442 nan 8.230 nan 0.000 0.435 105 L N -0.357 120.941 121.223 0.125 0.000 2.056 105 L HA -0.151 4.186 4.340 -0.005 0.000 0.207 105 L C 2.770 179.714 176.870 0.123 0.000 1.078 105 L CA 1.642 56.581 54.840 0.165 0.000 0.749 105 L CB -0.609 41.589 42.059 0.232 0.000 0.901 105 L HN 0.102 nan 8.230 nan 0.000 0.433 106 R N -0.065 120.478 120.500 0.071 0.000 2.081 106 R HA -0.178 4.159 4.340 -0.005 0.000 0.235 106 R C 2.270 178.575 176.300 0.007 0.000 1.131 106 R CA 1.361 57.483 56.100 0.037 0.000 0.960 106 R CB -0.730 29.577 30.300 0.012 0.000 0.856 106 R HN 0.284 nan 8.270 nan 0.000 0.436 107 K N 0.933 121.291 120.400 -0.070 0.000 2.032 107 K HA -0.050 4.267 4.320 -0.005 0.000 0.209 107 K C 1.932 178.454 176.600 -0.130 0.000 1.048 107 K CA 1.707 57.842 56.287 -0.255 0.000 0.927 107 K CB -0.481 31.677 32.500 -0.568 0.000 0.712 107 K HN 0.136 nan 8.250 nan 0.000 0.441 108 A N 0.837 123.691 122.820 0.057 0.000 1.883 108 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 108 A C 2.011 179.787 177.584 0.319 0.000 1.186 108 A CA 1.958 54.189 52.037 0.323 0.000 0.624 108 A CB -0.612 18.559 19.000 0.285 0.000 0.822 108 A HN 0.511 nan 8.150 nan 0.000 0.444 109 E N -0.593 119.728 120.200 0.201 0.000 2.077 109 E HA -0.142 4.206 4.350 -0.005 0.000 0.193 109 E C 2.123 178.804 176.600 0.135 0.000 0.989 109 E CA 1.382 57.877 56.400 0.158 0.000 0.800 109 E CB -0.150 29.617 29.700 0.112 0.000 0.746 109 E HN 0.660 nan 8.360 nan 0.000 0.452 110 E N 0.065 120.341 120.200 0.126 0.000 2.072 110 E HA -0.179 4.168 4.350 -0.005 0.000 0.191 110 E C 1.300 178.009 176.600 0.183 0.000 0.985 110 E CA 1.131 57.596 56.400 0.110 0.000 0.801 110 E CB -0.520 29.222 29.700 0.070 0.000 0.750 110 E HN 0.565 nan 8.360 nan 0.000 0.452 111 W N 1.302 122.671 121.300 0.115 0.000 2.381 111 W HA -0.090 4.567 4.660 -0.006 0.000 0.301 111 W C 2.567 179.163 176.519 0.128 0.000 1.205 111 W CA 1.678 59.138 57.345 0.192 0.000 1.285 111 W CB -0.569 29.142 29.460 0.419 0.000 1.133 111 W HN 0.279 nan 8.180 nan 0.000 0.521 112 A N 0.651 123.617 122.820 0.242 0.000 1.892 112 A HA -0.304 4.013 4.320 -0.005 0.000 0.218 112 A C 1.990 179.502 177.584 -0.121 0.000 1.188 112 A CA 2.414 54.455 52.037 0.007 0.000 0.631 112 A CB -1.095 17.986 19.000 0.135 0.000 0.822 112 A HN 0.401 nan 8.150 nan 0.000 0.447 113 K N -0.218 120.153 120.400 -0.048 0.000 2.026 113 K HA -0.182 4.135 4.320 -0.005 0.000 0.208 113 K C 1.900 178.432 176.600 -0.113 0.000 1.048 113 K CA 1.740 57.988 56.287 -0.066 0.000 0.929 113 K CB -0.229 32.254 32.500 -0.028 0.000 0.713 113 K HN 0.611 nan 8.250 nan 0.000 0.439 114 E N -0.155 119.966 120.200 -0.132 0.000 2.160 114 E HA -0.163 4.185 4.350 -0.005 0.000 0.195 114 E C 1.690 178.135 176.600 -0.257 0.000 0.991 114 E CA 0.838 57.141 56.400 -0.161 0.000 0.810 114 E CB 0.103 29.728 29.700 -0.125 0.000 0.742 114 E HN 0.174 nan 8.360 nan 0.000 0.466 115 R N -0.516 119.725 120.500 -0.431 0.000 2.313 115 R HA 0.069 4.406 4.340 -0.005 0.000 0.199 115 R C 1.180 177.325 176.300 -0.258 0.000 0.958 115 R CA 0.748 56.580 56.100 -0.446 0.000 1.047 115 R CB 0.149 29.976 30.300 -0.788 0.000 0.955 115 R HN 0.329 nan 8.270 nan 0.000 0.481 116 G N 0.254 108.942 108.800 -0.186 0.000 2.141 116 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.242 116 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.242 116 G C 0.319 175.160 174.900 -0.099 0.000 0.982 116 G CA 0.169 45.198 45.100 -0.118 0.000 0.662 116 G HN 0.582 nan 8.290 nan 0.000 0.527 117 A N -0.276 122.477 122.820 -0.112 0.000 2.462 117 A HA 0.629 4.947 4.320 -0.005 0.000 0.243 117 A C 1.358 178.910 177.584 -0.053 0.000 1.076 117 A CA 0.790 52.784 52.037 -0.072 0.000 0.773 117 A CB 0.425 19.391 19.000 -0.058 0.000 1.010 117 A HN 0.190 nan 8.150 nan 0.000 0.493 118 K N 0.725 121.101 120.400 -0.041 0.000 2.352 118 K HA 0.162 4.479 4.320 -0.005 0.000 0.194 118 K C -0.016 176.560 176.600 -0.039 0.000 1.038 118 K CA 0.915 57.180 56.287 -0.038 0.000 1.023 118 K CB 0.298 32.780 32.500 -0.030 0.000 0.840 118 K HN 0.699 nan 8.250 nan 0.000 0.519 119 K N 0.520 120.900 120.400 -0.033 0.000 2.532 119 K HA 0.424 4.741 4.320 -0.005 0.000 0.265 119 K C -0.997 175.596 176.600 -0.012 0.000 0.948 119 K CA -0.788 55.477 56.287 -0.037 0.000 0.842 119 K CB 2.132 34.613 32.500 -0.031 0.000 1.392 119 K HN -0.210 nan 8.250 nan 0.000 0.436 120 I N 1.463 122.028 120.570 -0.007 0.000 2.392 120 I HA 0.332 4.499 4.170 -0.005 0.000 0.295 120 I C -0.533 175.630 176.117 0.076 0.000 0.985 120 I CA -0.724 60.615 61.300 0.065 0.000 1.221 120 I CB 1.651 39.757 38.000 0.177 0.000 1.366 120 I HN 0.149 nan 8.210 nan 0.000 0.467 121 V N 6.562 126.473 119.914 -0.003 0.000 2.789 121 V HA 0.725 4.842 4.120 -0.005 0.000 0.311 121 V C -0.456 175.364 176.094 -0.457 0.000 1.073 121 V CA -0.631 61.622 62.300 -0.079 0.000 0.921 121 V CB 1.835 33.687 31.823 0.048 0.000 1.009 121 V HN 0.644 nan 8.190 nan 0.000 0.426 122 L N 1.260 122.202 121.223 -0.469 0.000 2.600 122 L HA 0.765 5.102 4.340 -0.005 0.000 0.257 122 L C -0.725 175.885 176.870 -0.434 0.000 1.048 122 L CA -0.953 53.447 54.840 -0.733 0.000 0.869 122 L CB 2.032 43.690 42.059 -0.667 0.000 1.482 122 L HN 0.610 nan 8.230 nan 0.000 0.408 123 R N 0.904 121.193 120.500 -0.351 0.000 2.346 123 R HA 0.866 5.204 4.340 -0.005 0.000 0.311 123 R C -1.752 174.420 176.300 -0.214 0.000 0.983 123 R CA -0.572 55.430 56.100 -0.163 0.000 0.880 123 R CB 1.719 32.011 30.300 -0.012 0.000 1.100 123 R HN 0.662 nan 8.270 nan 0.000 0.453 124 V N 3.840 123.647 119.914 -0.178 0.000 2.588 124 V HA 0.253 4.370 4.120 -0.005 0.000 0.304 124 V C -0.482 175.565 176.094 -0.078 0.000 1.042 124 V CA -1.103 61.108 62.300 -0.148 0.000 0.877 124 V CB 1.763 33.492 31.823 -0.156 0.000 0.996 124 V HN 0.770 nan 8.190 nan 0.000 0.425 125 E N 2.565 122.720 120.200 -0.075 0.000 2.384 125 E HA 0.157 4.504 4.350 -0.005 0.000 0.266 125 E C 0.937 177.525 176.600 -0.020 0.000 1.012 125 E CA 0.053 56.424 56.400 -0.049 0.000 0.901 125 E CB 1.432 31.089 29.700 -0.072 0.000 0.967 125 E HN 0.672 nan 8.360 nan 0.000 0.435 126 I N 2.045 122.613 120.570 -0.004 0.000 2.493 126 I HA -0.247 3.920 4.170 -0.005 0.000 0.254 126 I C 1.487 177.613 176.117 0.016 0.000 1.160 126 I CA 1.202 62.507 61.300 0.009 0.000 1.445 126 I CB 0.177 38.185 38.000 0.012 0.000 1.086 126 I HN 0.436 nan 8.210 nan 0.000 0.433 127 D N -0.471 119.938 120.400 0.016 0.000 2.355 127 D HA -0.117 4.521 4.640 -0.005 0.000 0.218 127 D C 0.668 176.983 176.300 0.025 0.000 1.004 127 D CA 0.037 54.052 54.000 0.024 0.000 0.880 127 D CB -0.662 40.156 40.800 0.031 0.000 0.911 127 D HN 0.209 nan 8.370 nan 0.000 0.528 128 N N 2.173 120.881 118.700 0.014 0.000 2.430 128 N HA 0.047 4.785 4.740 -0.005 0.000 0.265 128 N C -1.516 174.011 175.510 0.028 0.000 1.100 128 N CA -1.630 51.425 53.050 0.009 0.000 0.961 128 N CB 1.665 40.136 38.487 -0.027 0.000 1.075 128 N HN -0.143 nan 8.380 nan 0.000 0.478 129 P HA -0.080 nan 4.420 nan 0.000 0.228 129 P C 0.662 177.997 177.300 0.058 0.000 1.151 129 P CA 0.613 63.737 63.100 0.040 0.000 0.770 129 P CB 0.094 31.810 31.700 0.027 0.000 0.786 130 A N 0.004 122.846 122.820 0.036 0.000 2.125 130 A HA -0.086 4.231 4.320 -0.005 0.000 0.219 130 A C 2.297 180.035 177.584 0.256 0.000 1.156 130 A CA 1.066 53.143 52.037 0.067 0.000 0.671 130 A CB -1.491 17.492 19.000 -0.028 0.000 0.794 130 A HN 0.072 nan 8.150 nan 0.000 0.459 131 V N 0.113 120.145 119.914 0.198 0.000 2.282 131 V HA -0.283 3.834 4.120 -0.005 0.000 0.249 131 V C 2.699 178.928 176.094 0.225 0.000 1.057 131 V CA 2.377 64.804 62.300 0.211 0.000 1.032 131 V CB -0.826 31.064 31.823 0.111 0.000 0.645 131 V HN 0.652 nan 8.190 nan 0.000 0.447 132 K N -1.569 118.934 120.400 0.172 0.000 2.097 132 K HA -0.243 4.075 4.320 -0.005 0.000 0.205 132 K C 1.755 178.452 176.600 0.162 0.000 1.050 132 K CA 1.592 57.964 56.287 0.141 0.000 0.938 132 K CB -0.757 31.806 32.500 0.105 0.000 0.718 132 K HN 0.751 nan 8.250 nan 0.000 0.442 133 W N 0.022 121.300 121.300 -0.035 0.000 2.335 133 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 133 W C 1.810 178.233 176.519 -0.160 0.000 1.213 133 W CA 1.985 59.247 57.345 -0.138 0.000 1.274 133 W CB -0.388 28.918 29.460 -0.256 0.000 1.148 133 W HN 0.376 nan 8.180 nan 0.000 0.498 134 Y N 0.435 120.878 120.300 0.237 0.000 2.200 134 Y HA -0.194 4.354 4.550 -0.004 0.000 0.290 134 Y C 2.469 178.447 175.900 0.131 0.000 1.137 134 Y CA 2.028 60.177 58.100 0.081 0.000 1.163 134 Y CB -0.798 37.649 38.460 -0.021 0.000 0.988 134 Y HN -0.013 nan 8.280 nan 0.000 0.518 135 E N -0.018 120.334 120.200 0.253 0.000 2.097 135 E HA -0.281 4.066 4.350 -0.005 0.000 0.196 135 E C 2.386 179.028 176.600 0.069 0.000 1.000 135 E CA 1.448 57.942 56.400 0.157 0.000 0.804 135 E CB -0.174 29.594 29.700 0.113 0.000 0.740 135 E HN 0.668 nan 8.360 nan 0.000 0.454 136 E N 1.367 121.567 120.200 0.000 0.000 2.204 136 E HA -0.156 4.191 4.350 -0.005 0.000 0.195 136 E C 1.766 178.302 176.600 -0.106 0.000 0.990 136 E CA 1.216 57.571 56.400 -0.074 0.000 0.821 136 E CB -0.577 29.040 29.700 -0.139 0.000 0.750 136 E HN 0.188 nan 8.360 nan 0.000 0.477 137 R N -1.531 118.911 120.500 -0.096 0.000 2.388 137 R HA 0.353 4.690 4.340 -0.005 0.000 0.247 137 R C 1.291 177.610 176.300 0.032 0.000 0.931 137 R CA 0.482 56.544 56.100 -0.063 0.000 1.082 137 R CB 0.493 30.709 30.300 -0.139 0.000 1.135 137 R HN 0.482 nan 8.270 nan 0.000 0.525 138 G N -0.264 108.549 108.800 0.022 0.000 2.159 138 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.227 138 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.227 138 G C -0.379 174.430 174.900 -0.152 0.000 0.986 138 G CA -0.508 44.541 45.100 -0.084 0.000 0.651 138 G HN 0.253 nan 8.290 nan 0.000 0.523 139 Y N 1.200 121.516 120.300 0.025 0.000 2.304 139 Y HA 0.553 5.100 4.550 -0.005 0.000 0.328 139 Y C 0.769 176.682 175.900 0.021 0.000 1.123 139 Y CA -0.270 57.849 58.100 0.031 0.000 1.218 139 Y CB 1.421 39.928 38.460 0.077 0.000 1.207 139 Y HN 0.039 nan 8.280 nan 0.000 0.495 140 K N 1.229 121.697 120.400 0.114 0.000 2.324 140 K HA 0.806 5.124 4.320 -0.005 0.000 0.253 140 K C -0.570 176.065 176.600 0.058 0.000 0.932 140 K CA -0.958 55.371 56.287 0.069 0.000 0.799 140 K CB 1.870 34.384 32.500 0.024 0.000 1.154 140 K HN 0.800 nan 8.250 nan 0.000 0.425 141 A N 1.734 124.582 122.820 0.046 0.000 2.491 141 A HA 0.214 4.531 4.320 -0.005 0.000 0.261 141 A C 1.150 178.745 177.584 0.018 0.000 1.101 141 A CA 0.146 52.200 52.037 0.027 0.000 0.772 141 A CB -0.033 18.981 19.000 0.024 0.000 1.043 141 A HN 0.798 nan 8.150 nan 0.000 0.501 142 R N 1.490 121.997 120.500 0.012 0.000 2.250 142 R HA 0.413 4.750 4.340 -0.005 0.000 0.194 142 R C 0.330 176.634 176.300 0.005 0.000 0.927 142 R CA 1.207 57.312 56.100 0.007 0.000 1.052 142 R CB 0.341 30.644 30.300 0.004 0.000 1.055 142 R HN 0.876 nan 8.270 nan 0.000 0.537 143 A N 0.460 123.283 122.820 0.005 0.000 2.593 143 A HA 0.606 4.923 4.320 -0.005 0.000 0.290 143 A C -1.616 175.971 177.584 0.005 0.000 1.126 143 A CA -0.720 51.320 52.037 0.004 0.000 0.695 143 A CB 1.285 20.286 19.000 0.002 0.000 1.290 143 A HN 0.119 nan 8.150 nan 0.000 0.414 144 L N 1.112 122.338 121.223 0.005 0.000 2.346 144 L HA 0.520 4.858 4.340 -0.005 0.000 0.274 144 L C -0.886 175.988 176.870 0.007 0.000 1.007 144 L CA -0.838 54.006 54.840 0.006 0.000 0.818 144 L CB 1.670 43.734 42.059 0.008 0.000 1.284 144 L HN 0.472 nan 8.230 nan 0.000 0.424 145 I N 3.930 124.505 120.570 0.008 0.000 2.297 145 I HA 0.308 4.475 4.170 -0.005 0.000 0.291 145 I C 0.069 176.195 176.117 0.014 0.000 1.033 145 I CA -0.244 61.063 61.300 0.010 0.000 1.253 145 I CB 1.173 39.181 38.000 0.013 0.000 1.396 145 I HN 0.491 nan 8.210 nan 0.000 0.476 146 M N 6.170 125.778 119.600 0.014 0.000 2.363 146 M HA 0.478 4.956 4.480 -0.005 0.000 0.343 146 M C -0.075 176.238 176.300 0.023 0.000 1.165 146 M CA -0.393 54.918 55.300 0.018 0.000 1.046 146 M CB 1.527 34.136 32.600 0.015 0.000 1.648 146 M HN 0.437 nan 8.290 nan 0.000 0.452 147 E N 1.235 121.454 120.200 0.030 0.000 2.314 147 E HA 0.520 4.868 4.350 -0.005 0.000 0.272 147 E C -1.233 175.392 176.600 0.043 0.000 0.884 147 E CA -0.882 55.542 56.400 0.040 0.000 0.753 147 E CB 3.505 33.239 29.700 0.056 0.000 1.213 147 E HN 0.442 nan 8.360 nan 0.000 0.432 148 K N 2.910 123.338 120.400 0.046 0.000 2.426 148 K HA 0.400 4.717 4.320 -0.005 0.000 0.254 148 K C -2.493 174.146 176.600 0.066 0.000 0.936 148 K CA -1.838 54.477 56.287 0.047 0.000 0.801 148 K CB 1.203 33.723 32.500 0.034 0.000 1.139 148 K HN 0.282 nan 8.250 nan 0.000 0.424 149 P HA 0.262 nan 4.420 nan 0.000 0.275 149 P C -0.590 176.757 177.300 0.079 0.000 1.227 149 P CA -0.338 62.827 63.100 0.109 0.000 0.781 149 P CB 0.616 32.378 31.700 0.103 0.000 0.906 150 I N 0.000 120.622 120.570 0.087 0.000 2.984 150 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 150 I CA 0.000 61.337 61.300 0.062 0.000 1.566 150 I CB 0.000 38.027 38.000 0.044 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494