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 1xby_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI DLTGYWTWEQ AQQWRDAGIG QVVYHRSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVAGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.066 0.000 1.055 2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 2 S CB 0.000 63.235 63.200 0.058 0.000 0.593 3 L N 2.177 123.419 121.223 0.031 0.000 2.312 3 L HA 0.476 4.816 4.340 -0.001 0.000 0.281 3 L C -2.217 174.560 176.870 -0.155 0.000 1.070 3 L CA -1.812 53.021 54.840 -0.011 0.000 0.805 3 L CB 1.206 43.291 42.059 0.043 0.000 1.174 3 L HN 0.427 nan 8.230 nan 0.000 0.434 4 P HA 0.024 nan 4.420 nan 0.000 0.264 4 P C -0.345 176.821 177.300 -0.224 0.000 1.183 4 P CA 0.505 63.353 63.100 -0.421 0.000 0.763 4 P CB 0.455 31.756 31.700 -0.665 0.000 0.807 5 M N 2.113 121.562 119.600 -0.252 0.000 2.197 5 M HA 0.309 4.788 4.480 -0.001 0.000 0.305 5 M C 0.024 176.249 176.300 -0.125 0.000 1.162 5 M CA -0.530 54.666 55.300 -0.173 0.000 1.099 5 M CB 0.412 32.883 32.600 -0.216 0.000 1.430 5 M HN 0.164 nan 8.290 nan 0.000 0.481 6 L N 1.620 122.785 121.223 -0.096 0.000 2.333 6 L HA 0.386 4.725 4.340 -0.001 0.000 0.280 6 L C -0.898 175.894 176.870 -0.130 0.000 1.004 6 L CA -0.018 54.765 54.840 -0.096 0.000 0.820 6 L CB 1.659 43.672 42.059 -0.078 0.000 1.247 6 L HN 0.659 nan 8.230 nan 0.000 0.416 7 Q N 3.807 123.523 119.800 -0.141 0.000 2.331 7 Q HA 0.528 4.867 4.340 -0.001 0.000 0.267 7 Q C -1.728 174.177 176.000 -0.157 0.000 1.006 7 Q CA -0.628 55.092 55.803 -0.138 0.000 0.818 7 Q CB 2.207 30.884 28.738 -0.100 0.000 1.276 7 Q HN 0.624 nan 8.270 nan 0.000 0.450 8 V N 3.534 123.357 119.914 -0.152 0.000 2.432 8 V HA 0.701 4.820 4.120 -0.001 0.000 0.275 8 V C -0.609 175.418 176.094 -0.111 0.000 1.043 8 V CA -0.183 62.032 62.300 -0.142 0.000 0.925 8 V CB 1.054 32.796 31.823 -0.136 0.000 0.985 8 V HN 0.886 nan 8.190 nan 0.000 0.466 9 A N 7.490 130.255 122.820 -0.093 0.000 2.276 9 A HA 0.652 4.971 4.320 -0.001 0.000 0.300 9 A C -0.328 177.224 177.584 -0.053 0.000 1.235 9 A CA -0.519 51.480 52.037 -0.063 0.000 0.867 9 A CB 0.256 19.232 19.000 -0.040 0.000 1.137 9 A HN 0.896 nan 8.150 nan 0.000 0.527 10 L N 3.314 124.506 121.223 -0.052 0.000 2.397 10 L HA 0.241 4.581 4.340 -0.001 0.000 0.263 10 L C -0.380 176.463 176.870 -0.044 0.000 1.136 10 L CA -0.251 54.560 54.840 -0.048 0.000 1.019 10 L CB 0.322 42.351 42.059 -0.050 0.000 1.352 10 L HN 0.611 nan 8.230 nan 0.000 0.420 11 D N 1.675 122.054 120.400 -0.034 0.000 3.072 11 D HA 0.144 4.784 4.640 -0.001 0.000 0.250 11 D C 0.053 176.333 176.300 -0.034 0.000 1.304 11 D CA 0.082 54.064 54.000 -0.029 0.000 0.861 11 D CB 0.304 41.096 40.800 -0.014 0.000 1.062 11 D HN 0.470 nan 8.370 nan 0.000 0.481 12 N N 0.462 119.134 118.700 -0.047 0.000 2.508 12 N HA 0.116 4.856 4.740 -0.001 0.000 0.285 12 N C 1.093 176.568 175.510 -0.059 0.000 1.144 12 N CA -0.304 52.714 53.050 -0.053 0.000 0.978 12 N CB 1.716 40.160 38.487 -0.072 0.000 1.180 12 N HN 0.112 nan 8.380 nan 0.000 0.484 13 Q N -0.314 119.454 119.800 -0.054 0.000 2.389 13 Q HA 0.004 4.344 4.340 -0.001 0.000 0.204 13 Q C 0.232 176.193 176.000 -0.065 0.000 0.944 13 Q CA 0.745 56.516 55.803 -0.053 0.000 0.908 13 Q CB 0.358 29.072 28.738 -0.040 0.000 1.002 13 Q HN 0.700 nan 8.270 nan 0.000 0.493 14 T N -3.989 110.514 114.554 -0.085 0.000 2.896 14 T HA 0.325 4.674 4.350 -0.001 0.000 0.297 14 T C 0.767 175.359 174.700 -0.181 0.000 1.108 14 T CA -0.832 61.205 62.100 -0.106 0.000 1.004 14 T CB 1.294 70.114 68.868 -0.080 0.000 1.159 14 T HN -0.243 nan 8.240 nan 0.000 0.499 15 M N 1.789 121.247 119.600 -0.237 0.000 2.159 15 M HA -0.039 4.440 4.480 -0.001 0.000 0.263 15 M C 1.965 177.858 176.300 -0.678 0.000 1.063 15 M CA 1.599 56.596 55.300 -0.504 0.000 1.110 15 M CB -1.358 30.956 32.600 -0.476 0.000 1.374 15 M HN 0.903 nan 8.290 nan 0.000 0.411 16 D N -1.277 118.949 120.400 -0.290 0.000 2.183 16 D HA -0.110 4.530 4.640 -0.001 0.000 0.203 16 D C 1.974 178.226 176.300 -0.081 0.000 0.969 16 D CA 1.462 55.398 54.000 -0.107 0.000 0.842 16 D CB -0.516 40.288 40.800 0.007 0.000 0.957 16 D HN 0.289 nan 8.370 nan 0.000 0.484 17 S N 0.624 116.263 115.700 -0.103 0.000 2.368 17 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 17 S C 2.228 176.784 174.600 -0.075 0.000 1.030 17 S CA 1.653 59.814 58.200 -0.065 0.000 0.999 17 S CB -0.449 62.715 63.200 -0.059 0.000 0.844 17 S HN 0.428 nan 8.310 nan 0.000 0.459 18 A N 0.317 123.037 122.820 -0.166 0.000 1.902 18 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 18 A C 1.962 179.544 177.584 -0.002 0.000 1.181 18 A CA 1.658 53.614 52.037 -0.135 0.000 0.623 18 A CB -1.093 17.771 19.000 -0.226 0.000 0.818 18 A HN 0.678 nan 8.150 nan 0.000 0.443 19 Y N 0.397 120.718 120.300 0.034 0.000 2.274 19 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 19 Y C 2.268 178.194 175.900 0.042 0.000 1.145 19 Y CA 0.844 58.977 58.100 0.056 0.000 1.203 19 Y CB -0.915 37.575 38.460 0.048 0.000 0.984 19 Y HN 0.489 nan 8.280 nan 0.000 0.533 20 E N -0.772 119.525 120.200 0.162 0.000 2.160 20 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 20 E C 1.925 178.567 176.600 0.070 0.000 0.991 20 E CA 1.803 58.259 56.400 0.094 0.000 0.810 20 E CB -0.145 29.587 29.700 0.053 0.000 0.742 20 E HN 0.398 nan 8.360 nan 0.000 0.466 21 T N -0.036 114.554 114.554 0.059 0.000 2.814 21 T HA -0.118 4.231 4.350 -0.001 0.000 0.254 21 T C 2.236 176.956 174.700 0.033 0.000 1.037 21 T CA 1.683 63.802 62.100 0.031 0.000 1.143 21 T CB -0.415 68.456 68.868 0.005 0.000 0.866 21 T HN 0.385 nan 8.240 nan 0.000 0.431 22 T N 2.270 116.868 114.554 0.073 0.000 2.833 22 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 22 T C 1.982 176.711 174.700 0.048 0.000 1.054 22 T CA 1.147 63.257 62.100 0.016 0.000 1.135 22 T CB -0.471 68.458 68.868 0.100 0.000 0.869 22 T HN 0.577 nan 8.240 nan 0.000 0.466 23 R N 1.095 121.671 120.500 0.126 0.000 2.193 23 R HA 0.112 4.451 4.340 -0.001 0.000 0.229 23 R C 2.149 178.484 176.300 0.058 0.000 1.110 23 R CA 1.166 57.331 56.100 0.109 0.000 0.988 23 R CB -0.729 29.627 30.300 0.094 0.000 0.871 23 R HN 0.400 nan 8.270 nan 0.000 0.458 24 L N 0.353 121.597 121.223 0.035 0.000 2.221 24 L HA 0.138 4.477 4.340 -0.001 0.000 0.202 24 L C 1.570 178.438 176.870 -0.004 0.000 1.074 24 L CA 0.333 55.184 54.840 0.018 0.000 0.795 24 L CB 0.015 42.085 42.059 0.019 0.000 0.960 24 L HN 0.274 nan 8.230 nan 0.000 0.458 25 I N -4.030 116.520 120.570 -0.034 0.000 4.154 25 I HA 0.378 4.547 4.170 -0.001 0.000 0.334 25 I C 1.985 178.030 176.117 -0.119 0.000 1.371 25 I CA -0.094 61.170 61.300 -0.058 0.000 1.110 25 I CB -0.647 37.320 38.000 -0.054 0.000 1.085 25 I HN -0.099 nan 8.210 nan 0.000 0.398 26 A N 1.064 123.772 122.820 -0.187 0.000 1.940 26 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 26 A C 1.945 179.410 177.584 -0.198 0.000 1.176 26 A CA 1.783 53.606 52.037 -0.358 0.000 0.631 26 A CB -0.464 18.091 19.000 -0.742 0.000 0.814 26 A HN 0.444 nan 8.150 nan 0.000 0.446 27 E N -0.112 120.044 120.200 -0.074 0.000 2.479 27 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 27 E C 0.744 177.332 176.600 -0.019 0.000 1.049 27 E CA 0.187 56.582 56.400 -0.008 0.000 0.870 27 E CB 0.112 29.836 29.700 0.040 0.000 0.944 27 E HN 0.638 nan 8.360 nan 0.000 0.492 28 E N 0.290 120.465 120.200 -0.042 0.000 2.481 28 E HA 0.065 4.414 4.350 -0.001 0.000 0.198 28 E C 0.935 177.510 176.600 -0.042 0.000 1.027 28 E CA 0.010 56.394 56.400 -0.027 0.000 0.900 28 E CB 0.950 30.640 29.700 -0.016 0.000 0.993 28 E HN 0.086 nan 8.360 nan 0.000 0.482 29 V N -2.443 117.424 119.914 -0.079 0.000 3.074 29 V HA 0.428 4.547 4.120 -0.001 0.000 0.314 29 V C 0.348 176.373 176.094 -0.114 0.000 1.117 29 V CA -0.819 61.422 62.300 -0.099 0.000 1.014 29 V CB 2.365 34.109 31.823 -0.132 0.000 1.057 29 V HN -0.281 nan 8.190 nan 0.000 0.438 30 D N 0.709 121.036 120.400 -0.122 0.000 2.262 30 D HA 0.298 4.937 4.640 -0.001 0.000 0.212 30 D C 0.314 176.498 176.300 -0.194 0.000 0.964 30 D CA 1.375 55.294 54.000 -0.135 0.000 0.875 30 D CB 0.801 41.529 40.800 -0.120 0.000 0.996 30 D HN 0.536 nan 8.370 nan 0.000 0.497 31 I N 1.167 121.613 120.570 -0.206 0.000 2.498 31 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 31 I C -0.500 175.484 176.117 -0.221 0.000 1.032 31 I CA -0.617 60.526 61.300 -0.261 0.000 1.073 31 I CB 2.920 40.761 38.000 -0.264 0.000 1.251 31 I HN -0.301 nan 8.210 nan 0.000 0.426 32 I N 5.371 125.802 120.570 -0.232 0.000 2.307 32 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 32 I C 0.138 176.169 176.117 -0.143 0.000 1.021 32 I CA -0.323 60.867 61.300 -0.184 0.000 1.224 32 I CB 1.042 38.927 38.000 -0.192 0.000 1.376 32 I HN 0.617 nan 8.210 nan 0.000 0.470 33 E N 6.862 126.997 120.200 -0.109 0.000 2.174 33 E HA 0.297 4.646 4.350 -0.001 0.000 0.282 33 E C -1.138 175.424 176.600 -0.062 0.000 0.992 33 E CA -0.679 55.675 56.400 -0.075 0.000 0.803 33 E CB 1.524 31.191 29.700 -0.055 0.000 1.090 33 E HN 0.361 nan 8.360 nan 0.000 0.396 34 V N 5.229 125.108 119.914 -0.057 0.000 2.370 34 V HA 0.220 4.340 4.120 -0.001 0.000 0.257 34 V C 1.024 177.088 176.094 -0.050 0.000 1.064 34 V CA 0.036 62.305 62.300 -0.052 0.000 0.975 34 V CB 0.374 32.163 31.823 -0.056 0.000 1.067 34 V HN 0.770 nan 8.190 nan 0.000 0.485 35 G N 3.709 112.482 108.800 -0.044 0.000 2.636 35 G HA2 0.210 4.169 3.960 -0.001 0.000 0.246 35 G HA3 0.210 4.169 3.960 -0.001 0.000 0.246 35 G C 1.085 175.962 174.900 -0.039 0.000 1.216 35 G CA 0.203 45.282 45.100 -0.034 0.000 0.854 35 G HN 0.654 nan 8.290 nan 0.000 0.572 36 T N 1.417 115.952 114.554 -0.033 0.000 2.699 36 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 36 T C 2.413 177.088 174.700 -0.042 0.000 1.036 36 T CA 1.418 63.493 62.100 -0.041 0.000 1.147 36 T CB -0.195 68.649 68.868 -0.041 0.000 0.862 36 T HN 0.386 nan 8.240 nan 0.000 0.446 37 I N 0.308 120.856 120.570 -0.037 0.000 2.286 37 I HA -0.110 4.060 4.170 -0.001 0.000 0.248 37 I C 2.199 178.289 176.117 -0.045 0.000 1.115 37 I CA 0.774 62.052 61.300 -0.038 0.000 1.392 37 I CB -0.224 37.757 38.000 -0.032 0.000 1.065 37 I HN 0.159 nan 8.210 nan 0.000 0.418 38 L N -0.166 121.026 121.223 -0.050 0.000 2.179 38 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 38 L C 2.408 179.243 176.870 -0.058 0.000 1.096 38 L CA 1.591 56.395 54.840 -0.061 0.000 0.779 38 L CB -0.492 41.526 42.059 -0.069 0.000 0.922 38 L HN 0.247 nan 8.230 nan 0.000 0.443 39 C N -1.570 117.697 119.300 -0.056 0.000 2.429 39 C HA -0.128 4.331 4.460 -0.001 0.000 0.277 39 C C 2.705 177.664 174.990 -0.051 0.000 1.262 39 C CA 1.022 60.006 59.018 -0.056 0.000 1.733 39 C CB -0.840 26.863 27.740 -0.061 0.000 2.010 39 C HN 0.448 nan 8.230 nan 0.000 0.483 40 V N 1.046 120.932 119.914 -0.047 0.000 2.453 40 V HA -0.024 4.095 4.120 -0.001 0.000 0.247 40 V C 2.602 178.672 176.094 -0.040 0.000 1.048 40 V CA 2.234 64.509 62.300 -0.041 0.000 1.049 40 V CB -1.351 30.449 31.823 -0.039 0.000 0.672 40 V HN 0.654 nan 8.190 nan 0.000 0.457 41 G N -0.721 108.053 108.800 -0.043 0.000 2.402 41 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 41 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 41 G C 1.434 176.307 174.900 -0.044 0.000 1.162 41 G CA 0.655 45.730 45.100 -0.043 0.000 0.777 41 G HN 0.493 nan 8.290 nan 0.000 0.539 42 E N -0.302 119.869 120.200 -0.049 0.000 2.514 42 E HA 0.267 4.616 4.350 -0.001 0.000 0.215 42 E C 1.363 177.939 176.600 -0.040 0.000 0.946 42 E CA 0.537 56.909 56.400 -0.046 0.000 1.038 42 E CB 1.175 30.840 29.700 -0.059 0.000 1.069 42 E HN 0.423 nan 8.360 nan 0.000 0.503 43 G N 1.010 109.785 108.800 -0.042 0.000 2.782 43 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.228 43 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.228 43 G C 0.676 175.550 174.900 -0.044 0.000 1.372 43 G CA -0.142 44.933 45.100 -0.041 0.000 0.862 43 G HN 0.133 nan 8.290 nan 0.000 0.547 44 V N 1.616 121.503 119.914 -0.046 0.000 3.078 44 V HA -0.088 4.032 4.120 -0.001 0.000 0.265 44 V C 2.932 179.002 176.094 -0.040 0.000 1.122 44 V CA 2.845 65.113 62.300 -0.054 0.000 1.141 44 V CB -0.769 31.016 31.823 -0.063 0.000 0.735 44 V HN 0.870 nan 8.190 nan 0.000 0.498 45 R N 0.855 121.338 120.500 -0.027 0.000 2.139 45 R HA -0.131 4.208 4.340 -0.001 0.000 0.243 45 R C 2.107 178.402 176.300 -0.007 0.000 1.145 45 R CA 1.821 57.913 56.100 -0.013 0.000 0.976 45 R CB -0.978 29.318 30.300 -0.007 0.000 0.866 45 R HN 0.418 nan 8.270 nan 0.000 0.449 46 A N 1.339 124.146 122.820 -0.021 0.000 1.940 46 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 46 A C 2.388 179.970 177.584 -0.002 0.000 1.176 46 A CA 1.731 53.757 52.037 -0.018 0.000 0.631 46 A CB -0.518 18.454 19.000 -0.046 0.000 0.814 46 A HN 0.204 nan 8.150 nan 0.000 0.446 47 V N -0.122 119.776 119.914 -0.026 0.000 2.270 47 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 47 V C 2.628 178.714 176.094 -0.012 0.000 1.043 47 V CA 2.268 64.549 62.300 -0.033 0.000 1.014 47 V CB -0.828 30.951 31.823 -0.073 0.000 0.645 47 V HN 0.683 nan 8.190 nan 0.000 0.447 48 R N 0.053 120.547 120.500 -0.011 0.000 2.083 48 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 48 R C 2.020 178.327 176.300 0.010 0.000 1.137 48 R CA 2.271 58.371 56.100 -0.001 0.000 0.951 48 R CB -0.339 29.960 30.300 -0.001 0.000 0.851 48 R HN 0.510 nan 8.270 nan 0.000 0.434 49 D N 0.235 120.653 120.400 0.031 0.000 2.123 49 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 49 D C 1.967 178.298 176.300 0.052 0.000 0.976 49 D CA 0.953 54.984 54.000 0.051 0.000 0.831 49 D CB -0.098 40.777 40.800 0.125 0.000 0.974 49 D HN 0.239 nan 8.370 nan 0.000 0.469 50 L N 0.259 121.544 121.223 0.103 0.000 2.056 50 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 50 L C 2.269 179.193 176.870 0.090 0.000 1.078 50 L CA 0.955 55.889 54.840 0.157 0.000 0.749 50 L CB -0.175 41.995 42.059 0.186 0.000 0.901 50 L HN -0.057 nan 8.230 nan 0.000 0.433 51 K N 0.449 120.870 120.400 0.036 0.000 2.097 51 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 51 K C 1.994 178.582 176.600 -0.021 0.000 1.050 51 K CA 1.398 57.691 56.287 0.010 0.000 0.938 51 K CB -0.262 32.237 32.500 -0.001 0.000 0.718 51 K HN 0.230 nan 8.250 nan 0.000 0.442 52 A N 0.380 123.175 122.820 -0.042 0.000 1.933 52 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 52 A C 2.118 179.608 177.584 -0.158 0.000 1.175 52 A CA 1.406 53.400 52.037 -0.072 0.000 0.628 52 A CB -0.582 18.383 19.000 -0.060 0.000 0.814 52 A HN 0.311 nan 8.150 nan 0.000 0.444 53 L N -2.458 118.590 121.223 -0.291 0.000 2.093 53 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 53 L C 0.391 176.834 176.870 -0.711 0.000 1.085 53 L CA 0.826 55.285 54.840 -0.635 0.000 0.755 53 L CB -0.144 41.258 42.059 -1.095 0.000 0.904 53 L HN 0.521 nan 8.230 nan 0.000 0.435 54 Y N -1.707 118.579 120.300 -0.024 0.000 2.473 54 Y HA 0.263 4.813 4.550 -0.001 0.000 0.345 54 Y C -1.732 174.072 175.900 -0.159 0.000 0.932 54 Y CA -2.459 55.588 58.100 -0.087 0.000 1.124 54 Y CB -0.298 38.054 38.460 -0.179 0.000 1.162 54 Y HN -0.037 nan 8.280 nan 0.000 0.629 55 P HA -0.183 nan 4.420 nan 0.000 0.223 55 P C 1.084 178.415 177.300 0.051 0.000 1.151 55 P CA 1.680 64.812 63.100 0.054 0.000 0.787 55 P CB 0.129 31.871 31.700 0.071 0.000 0.788 56 H N -1.694 117.391 119.070 0.025 0.000 2.548 56 H HA 0.208 4.763 4.556 -0.002 0.000 0.268 56 H C 0.357 175.678 175.328 -0.012 0.000 0.975 56 H CA 0.282 56.335 56.048 0.008 0.000 1.195 56 H CB -0.256 29.514 29.762 0.013 0.000 1.397 56 H HN -0.022 nan 8.280 nan 0.000 0.572 57 K N 1.416 121.544 120.400 -0.454 0.000 2.098 57 K HA 0.366 4.685 4.320 -0.001 0.000 0.258 57 K C 0.245 176.686 176.600 -0.264 0.000 0.973 57 K CA -1.020 55.051 56.287 -0.361 0.000 0.898 57 K CB 1.994 34.247 32.500 -0.412 0.000 1.057 57 K HN 0.069 nan 8.250 nan 0.000 0.447 58 I N 1.742 122.123 120.570 -0.314 0.000 2.533 58 I HA -0.003 4.166 4.170 -0.001 0.000 0.284 58 I C -0.053 175.821 176.117 -0.405 0.000 1.109 58 I CA -0.279 60.752 61.300 -0.448 0.000 1.412 58 I CB 0.508 38.076 38.000 -0.720 0.000 1.396 58 I HN -0.026 nan 8.210 nan 0.000 0.543 59 V N 7.930 127.640 119.914 -0.340 0.000 2.409 59 V HA 0.380 4.499 4.120 -0.001 0.000 0.291 59 V C -0.240 175.719 176.094 -0.225 0.000 1.020 59 V CA -0.628 61.535 62.300 -0.227 0.000 0.848 59 V CB 1.760 33.510 31.823 -0.122 0.000 0.990 59 V HN 0.485 nan 8.190 nan 0.000 0.430 60 L N 4.761 125.884 121.223 -0.166 0.000 2.313 60 L HA 0.889 5.228 4.340 -0.001 0.000 0.283 60 L C 0.290 177.128 176.870 -0.053 0.000 1.013 60 L CA -0.351 54.460 54.840 -0.048 0.000 0.816 60 L CB 1.414 43.509 42.059 0.061 0.000 1.236 60 L HN 0.718 nan 8.230 nan 0.000 0.419 61 A N 3.077 125.853 122.820 -0.074 0.000 2.260 61 A HA 0.272 4.591 4.320 -0.001 0.000 0.312 61 A C -0.397 177.138 177.584 -0.081 0.000 1.321 61 A CA -0.480 51.495 52.037 -0.103 0.000 0.928 61 A CB 0.287 19.183 19.000 -0.172 0.000 1.158 61 A HN 0.726 nan 8.150 nan 0.000 0.542 62 D N 3.311 123.676 120.400 -0.059 0.000 2.713 62 D HA 0.407 5.046 4.640 -0.001 0.000 0.229 62 D C 1.174 177.437 176.300 -0.062 0.000 1.136 62 D CA 0.560 54.532 54.000 -0.046 0.000 1.010 62 D CB 0.234 41.022 40.800 -0.020 0.000 1.084 62 D HN 0.486 nan 8.370 nan 0.000 0.495 63 A N 1.999 124.769 122.820 -0.083 0.000 2.119 63 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 63 A C 1.116 178.652 177.584 -0.080 0.000 1.152 63 A CA 0.138 52.123 52.037 -0.086 0.000 0.708 63 A CB -0.259 18.677 19.000 -0.107 0.000 0.805 63 A HN 0.489 nan 8.150 nan 0.000 0.460 64 K N -0.507 119.841 120.400 -0.086 0.000 3.278 64 K HA -0.168 4.151 4.320 -0.001 0.000 0.270 64 K C -0.789 175.759 176.600 -0.086 0.000 0.955 64 K CA 0.484 56.716 56.287 -0.093 0.000 0.723 64 K CB -1.709 30.738 32.500 -0.088 0.000 1.382 64 K HN 0.620 nan 8.250 nan 0.000 0.461 65 I N 0.570 121.089 120.570 -0.086 0.000 2.741 65 I HA -0.139 4.030 4.170 -0.001 0.000 0.288 65 I C 1.616 177.697 176.117 -0.060 0.000 1.192 65 I CA 0.608 61.867 61.300 -0.068 0.000 1.426 65 I CB 0.871 38.832 38.000 -0.066 0.000 1.367 65 I HN 0.455 nan 8.210 nan 0.000 0.563 66 A N 4.323 127.117 122.820 -0.042 0.000 2.197 66 A HA 0.164 4.483 4.320 -0.001 0.000 0.210 66 A C 0.347 177.924 177.584 -0.011 0.000 1.180 66 A CA 0.560 52.581 52.037 -0.028 0.000 0.846 66 A CB 0.110 19.095 19.000 -0.025 0.000 0.884 66 A HN 0.750 nan 8.150 nan 0.000 0.487 67 D N -4.154 116.239 120.400 -0.012 0.000 2.742 67 D HA 0.425 5.064 4.640 -0.001 0.000 0.262 67 D C -0.456 175.843 176.300 -0.002 0.000 1.240 67 D CA 0.548 54.548 54.000 -0.000 0.000 0.752 67 D CB 0.810 41.611 40.800 0.002 0.000 1.290 67 D HN 1.048 nan 8.370 nan 0.000 0.420 68 A N 0.479 123.303 122.820 0.006 0.000 2.734 68 A HA -0.019 4.300 4.320 -0.001 0.000 0.296 68 A C 1.495 179.084 177.584 0.009 0.000 1.474 68 A CA 1.953 53.995 52.037 0.008 0.000 0.735 68 A CB -2.142 16.860 19.000 0.003 0.000 1.062 68 A HN 1.006 nan 8.150 nan 0.000 0.463 69 G N -0.051 108.758 108.800 0.015 0.000 2.446 69 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 69 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 69 G C 1.358 176.282 174.900 0.040 0.000 1.168 69 G CA 1.574 46.687 45.100 0.021 0.000 0.771 69 G HN 0.961 nan 8.290 nan 0.000 0.551 70 K N 0.052 120.481 120.400 0.048 0.000 2.025 70 K HA 0.020 4.340 4.320 -0.001 0.000 0.207 70 K C 2.521 179.157 176.600 0.061 0.000 1.049 70 K CA 1.066 57.393 56.287 0.067 0.000 0.933 70 K CB -0.272 32.265 32.500 0.062 0.000 0.714 70 K HN 0.367 nan 8.250 nan 0.000 0.438 71 I N 1.149 121.742 120.570 0.038 0.000 2.142 71 I HA -0.300 3.869 4.170 -0.001 0.000 0.240 71 I C 2.304 178.425 176.117 0.007 0.000 1.078 71 I CA 1.187 62.503 61.300 0.027 0.000 1.343 71 I CB -0.194 37.815 38.000 0.016 0.000 1.046 71 I HN 0.186 nan 8.210 nan 0.000 0.405 72 L N 0.300 121.517 121.223 -0.009 0.000 2.093 72 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 72 L C 2.838 179.664 176.870 -0.073 0.000 1.085 72 L CA 1.572 56.387 54.840 -0.042 0.000 0.755 72 L CB -0.607 41.423 42.059 -0.048 0.000 0.904 72 L HN 0.368 nan 8.230 nan 0.000 0.435 73 S N -0.056 115.622 115.700 -0.036 0.000 2.368 73 S HA -0.280 4.189 4.470 -0.001 0.000 0.225 73 S C 2.111 176.695 174.600 -0.025 0.000 1.030 73 S CA 1.176 59.345 58.200 -0.051 0.000 0.999 73 S CB -0.484 62.794 63.200 0.130 0.000 0.844 73 S HN 0.360 nan 8.310 nan 0.000 0.459 74 R N 0.773 121.307 120.500 0.057 0.000 2.091 74 R HA -0.015 4.324 4.340 -0.001 0.000 0.238 74 R C 2.487 178.745 176.300 -0.069 0.000 1.136 74 R CA 1.747 57.871 56.100 0.041 0.000 0.959 74 R CB -0.432 29.933 30.300 0.109 0.000 0.856 74 R HN 0.498 nan 8.270 nan 0.000 0.437 75 M N -0.505 119.056 119.600 -0.066 0.000 2.108 75 M HA -0.256 4.223 4.480 -0.001 0.000 0.261 75 M C 2.516 178.725 176.300 -0.151 0.000 1.066 75 M CA 1.617 56.868 55.300 -0.083 0.000 1.107 75 M CB -0.252 32.308 32.600 -0.067 0.000 1.356 75 M HN 0.325 nan 8.290 nan 0.000 0.406 76 C N -0.551 118.603 119.300 -0.243 0.000 2.446 76 C HA -0.100 4.359 4.460 -0.001 0.000 0.277 76 C C 2.498 177.243 174.990 -0.408 0.000 1.275 76 C CA 0.413 59.222 59.018 -0.347 0.000 1.727 76 C CB -1.052 26.396 27.740 -0.485 0.000 2.010 76 C HN 0.433 nan 8.230 nan 0.000 0.486 77 F N 1.348 121.073 119.950 -0.375 0.000 2.186 77 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 77 F C 2.365 177.768 175.800 -0.662 0.000 1.090 77 F CA 1.263 58.864 58.000 -0.664 0.000 1.307 77 F CB -0.946 37.298 39.000 -1.261 0.000 1.019 77 F HN 0.344 nan 8.300 nan 0.000 0.489 78 E N -0.221 119.787 120.200 -0.321 0.000 2.204 78 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 78 E C 2.009 178.609 176.600 0.000 0.000 0.990 78 E CA 0.875 57.256 56.400 -0.033 0.000 0.821 78 E CB -0.234 29.485 29.700 0.031 0.000 0.750 78 E HN 0.317 nan 8.360 nan 0.000 0.477 79 A N 0.615 123.401 122.820 -0.057 0.000 2.278 79 A HA 0.017 4.336 4.320 -0.001 0.000 0.212 79 A C 0.175 177.746 177.584 -0.022 0.000 1.213 79 A CA 0.392 52.407 52.037 -0.037 0.000 0.840 79 A CB -0.453 18.509 19.000 -0.063 0.000 0.866 79 A HN 0.414 nan 8.150 nan 0.000 0.489 80 N N -2.645 116.057 118.700 0.002 0.000 2.952 80 N HA -0.144 4.595 4.740 -0.001 0.000 0.245 80 N C 0.211 175.740 175.510 0.032 0.000 1.029 80 N CA 0.157 53.236 53.050 0.048 0.000 0.870 80 N CB -1.786 36.728 38.487 0.045 0.000 1.121 80 N HN 0.714 nan 8.380 nan 0.000 0.559 81 A N 0.354 123.159 122.820 -0.024 0.000 2.520 81 A HA 0.078 4.398 4.320 -0.001 0.000 0.235 81 A C 1.039 178.706 177.584 0.139 0.000 1.065 81 A CA 0.571 52.575 52.037 -0.054 0.000 0.764 81 A CB 0.316 19.149 19.000 -0.279 0.000 1.002 81 A HN 0.266 nan 8.150 nan 0.000 0.502 82 D N 0.163 120.606 120.400 0.073 0.000 2.262 82 D HA 0.029 4.668 4.640 -0.001 0.000 0.212 82 D C -0.354 176.251 176.300 0.509 0.000 0.964 82 D CA 1.048 55.151 54.000 0.172 0.000 0.875 82 D CB 0.171 40.865 40.800 -0.178 0.000 0.996 82 D HN 0.630 nan 8.370 nan 0.000 0.497 83 W N 1.096 122.459 121.300 0.105 0.000 2.936 83 W HA 0.454 5.113 4.660 -0.002 0.000 0.338 83 W C -0.279 176.167 176.519 -0.123 0.000 1.121 83 W CA -1.377 56.008 57.345 0.067 0.000 1.209 83 W CB 0.784 30.254 29.460 0.016 0.000 1.420 83 W HN -0.369 nan 8.180 nan 0.000 0.516 84 V N -0.735 119.233 119.914 0.091 0.000 2.962 84 V HA 0.916 5.036 4.120 -0.001 0.000 0.313 84 V C -0.257 175.804 176.094 -0.054 0.000 1.099 84 V CA -1.051 61.190 62.300 -0.099 0.000 0.971 84 V CB 1.325 32.971 31.823 -0.296 0.000 1.028 84 V HN 0.561 nan 8.190 nan 0.000 0.430 85 T N 0.428 114.930 114.554 -0.086 0.000 2.859 85 T HA 0.808 5.158 4.350 -0.001 0.000 0.281 85 T C -0.545 174.076 174.700 -0.131 0.000 1.005 85 T CA -0.679 61.352 62.100 -0.114 0.000 1.025 85 T CB 1.497 70.306 68.868 -0.099 0.000 0.977 85 T HN 0.957 nan 8.240 nan 0.000 0.458 86 V N 3.633 123.441 119.914 -0.176 0.000 2.495 86 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 86 V C 0.028 175.985 176.094 -0.230 0.000 1.031 86 V CA -1.049 61.147 62.300 -0.174 0.000 0.871 86 V CB 1.554 33.272 31.823 -0.175 0.000 0.988 86 V HN 0.980 nan 8.190 nan 0.000 0.432 87 I N 4.904 125.371 120.570 -0.172 0.000 2.638 87 I HA 0.134 4.303 4.170 -0.001 0.000 0.286 87 I C 1.659 177.664 176.117 -0.187 0.000 1.088 87 I CA 0.060 61.254 61.300 -0.175 0.000 1.397 87 I CB 1.164 39.098 38.000 -0.110 0.000 1.414 87 I HN 0.963 nan 8.210 nan 0.000 0.566 88 C N 3.970 123.140 119.300 -0.216 0.000 2.411 88 C HA -0.184 4.275 4.460 -0.001 0.000 0.279 88 C C 2.757 177.854 174.990 0.177 0.000 1.288 88 C CA 0.745 59.681 59.018 -0.136 0.000 1.764 88 C CB -2.574 25.107 27.740 -0.100 0.000 1.974 88 C HN 0.927 nan 8.230 nan 0.000 0.498 89 C N 1.803 121.166 119.300 0.105 0.000 2.500 89 C HA 0.548 5.008 4.460 -0.001 0.000 0.273 89 C C 1.732 176.790 174.990 0.113 0.000 1.428 89 C CA -0.659 58.438 59.018 0.131 0.000 1.766 89 C CB -2.185 25.601 27.740 0.077 0.000 1.817 89 C HN 0.793 nan 8.230 nan 0.000 0.543 90 A N 1.628 124.498 122.820 0.083 0.000 2.531 90 A HA 0.284 4.604 4.320 -0.001 0.000 0.236 90 A C 0.139 177.790 177.584 0.113 0.000 1.062 90 A CA 0.308 52.385 52.037 0.068 0.000 0.760 90 A CB -0.198 18.817 19.000 0.025 0.000 0.995 90 A HN 0.697 nan 8.150 nan 0.000 0.501 91 D N 0.943 121.392 120.400 0.082 0.000 2.548 91 D HA -0.031 4.608 4.640 -0.001 0.000 0.231 91 D C 1.098 177.465 176.300 0.111 0.000 1.142 91 D CA 0.251 54.302 54.000 0.085 0.000 0.866 91 D CB 0.255 41.090 40.800 0.057 0.000 1.190 91 D HN 0.420 nan 8.370 nan 0.000 0.469 92 I N 3.414 124.058 120.570 0.124 0.000 2.315 92 I HA -0.272 3.897 4.170 -0.001 0.000 0.251 92 I C 1.474 177.658 176.117 0.112 0.000 1.125 92 I CA 1.450 62.840 61.300 0.150 0.000 1.392 92 I CB -0.378 37.695 38.000 0.122 0.000 1.065 92 I HN 0.491 nan 8.210 nan 0.000 0.424 93 N N -0.314 118.433 118.700 0.079 0.000 2.381 93 N HA -0.122 4.618 4.740 -0.001 0.000 0.182 93 N C 1.670 177.214 175.510 0.057 0.000 1.025 93 N CA 1.634 54.722 53.050 0.062 0.000 0.888 93 N CB -0.336 38.180 38.487 0.048 0.000 0.965 93 N HN 0.438 nan 8.380 nan 0.000 0.438 94 T N 1.054 115.642 114.554 0.057 0.000 2.737 94 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 94 T C 2.089 176.811 174.700 0.037 0.000 1.038 94 T CA 1.243 63.367 62.100 0.040 0.000 1.144 94 T CB -0.193 68.692 68.868 0.029 0.000 0.866 94 T HN 0.309 nan 8.240 nan 0.000 0.434 95 A N 1.718 124.566 122.820 0.047 0.000 1.902 95 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 95 A C 2.256 179.872 177.584 0.054 0.000 1.181 95 A CA 1.521 53.577 52.037 0.030 0.000 0.623 95 A CB -0.433 18.593 19.000 0.044 0.000 0.818 95 A HN 0.426 nan 8.150 nan 0.000 0.443 96 K N -0.832 119.612 120.400 0.073 0.000 2.063 96 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 96 K C 2.134 178.768 176.600 0.058 0.000 1.048 96 K CA 1.169 57.496 56.287 0.067 0.000 0.928 96 K CB -0.450 32.090 32.500 0.067 0.000 0.713 96 K HN 0.479 nan 8.250 nan 0.000 0.442 97 G N 0.970 109.803 108.800 0.056 0.000 2.418 97 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 97 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 97 G C 1.611 176.555 174.900 0.074 0.000 1.158 97 G CA 0.931 46.066 45.100 0.058 0.000 0.771 97 G HN 0.359 nan 8.290 nan 0.000 0.545 98 A N 0.284 123.148 122.820 0.072 0.000 1.902 98 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 98 A C 2.340 180.003 177.584 0.132 0.000 1.181 98 A CA 1.480 53.581 52.037 0.107 0.000 0.623 98 A CB -0.436 18.606 19.000 0.070 0.000 0.818 98 A HN 0.326 nan 8.150 nan 0.000 0.443 99 L N 0.299 121.572 121.223 0.084 0.000 2.046 99 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 99 L C 1.985 178.884 176.870 0.049 0.000 1.077 99 L CA 2.515 57.393 54.840 0.064 0.000 0.747 99 L CB -0.885 41.202 42.059 0.047 0.000 0.896 99 L HN 0.557 nan 8.230 nan 0.000 0.432 100 D N -1.641 118.791 120.400 0.053 0.000 2.117 100 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 100 D C 2.160 178.489 176.300 0.048 0.000 0.987 100 D CA 1.159 55.183 54.000 0.041 0.000 0.829 100 D CB 0.184 41.009 40.800 0.042 0.000 0.961 100 D HN 0.146 nan 8.370 nan 0.000 0.460 101 V N 0.695 120.664 119.914 0.093 0.000 2.307 101 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 101 V C 2.573 178.697 176.094 0.050 0.000 1.045 101 V CA 1.682 64.073 62.300 0.152 0.000 1.024 101 V CB -0.964 31.003 31.823 0.240 0.000 0.651 101 V HN 0.331 nan 8.190 nan 0.000 0.449 102 A N -0.014 122.753 122.820 -0.088 0.000 1.917 102 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 102 A C 2.259 179.679 177.584 -0.274 0.000 1.182 102 A CA 2.339 54.085 52.037 -0.486 0.000 0.633 102 A CB -0.512 18.407 19.000 -0.136 0.000 0.819 102 A HN 0.568 nan 8.150 nan 0.000 0.448 103 K N -0.235 120.103 120.400 -0.104 0.000 2.147 103 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 103 K C 1.855 178.398 176.600 -0.095 0.000 1.049 103 K CA 1.465 57.708 56.287 -0.073 0.000 0.936 103 K CB -0.162 32.315 32.500 -0.038 0.000 0.722 103 K HN 0.647 nan 8.250 nan 0.000 0.446 104 E N -0.286 119.854 120.200 -0.102 0.000 2.153 104 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 104 E C 0.932 177.293 176.600 -0.399 0.000 0.988 104 E CA 0.985 57.247 56.400 -0.230 0.000 0.811 104 E CB -0.020 29.510 29.700 -0.282 0.000 0.746 104 E HN 0.309 nan 8.360 nan 0.000 0.466 105 F N 0.401 120.204 119.950 -0.245 0.000 2.641 105 F HA 0.201 4.727 4.527 -0.001 0.000 0.302 105 F C 0.315 176.006 175.800 -0.181 0.000 1.098 105 F CA -0.372 57.491 58.000 -0.229 0.000 1.318 105 F CB 0.213 38.984 39.000 -0.381 0.000 1.035 105 F HN -0.177 nan 8.300 nan 0.000 0.551 106 N N 1.173 119.849 118.700 -0.040 0.000 2.708 106 N HA -0.169 4.570 4.740 -0.001 0.000 0.251 106 N C 0.432 175.962 175.510 0.033 0.000 1.017 106 N CA 0.882 53.928 53.050 -0.007 0.000 0.742 106 N CB -1.020 37.477 38.487 0.016 0.000 0.943 106 N HN 0.515 nan 8.380 nan 0.000 0.539 107 G N -1.000 107.763 108.800 -0.062 0.000 2.828 107 G HA2 0.579 4.538 3.960 -0.001 0.000 0.244 107 G HA3 0.579 4.538 3.960 -0.001 0.000 0.244 107 G C -0.705 174.270 174.900 0.125 0.000 1.365 107 G CA 0.052 45.203 45.100 0.086 0.000 1.041 107 G HN 0.194 nan 8.290 nan 0.000 0.560 108 D N -2.707 117.887 120.400 0.323 0.000 2.599 108 D HA 0.528 5.168 4.640 -0.001 0.000 0.252 108 D C -1.201 175.196 176.300 0.162 0.000 1.232 108 D CA -0.247 53.833 54.000 0.132 0.000 0.819 108 D CB 2.217 42.970 40.800 -0.078 0.000 1.401 108 D HN 0.269 nan 8.370 nan 0.000 0.429 109 V N 1.777 121.694 119.914 0.005 0.000 2.604 109 V HA 0.499 4.619 4.120 -0.001 0.000 0.305 109 V C -0.455 175.536 176.094 -0.172 0.000 1.043 109 V CA -0.708 61.575 62.300 -0.028 0.000 0.888 109 V CB 1.723 33.545 31.823 -0.002 0.000 0.995 109 V HN 0.446 nan 8.190 nan 0.000 0.429 110 Q N 3.775 123.450 119.800 -0.208 0.000 2.306 110 Q HA 0.608 4.947 4.340 -0.001 0.000 0.265 110 Q C -1.227 174.566 176.000 -0.346 0.000 1.022 110 Q CA -0.933 54.695 55.803 -0.292 0.000 0.853 110 Q CB 2.704 31.273 28.738 -0.282 0.000 1.327 110 Q HN 0.481 nan 8.270 nan 0.000 0.449 111 I N 1.707 121.969 120.570 -0.514 0.000 2.325 111 I HA 0.112 4.282 4.170 -0.001 0.000 0.291 111 I C 0.153 175.907 176.117 -0.605 0.000 1.019 111 I CA -0.139 60.731 61.300 -0.716 0.000 1.302 111 I CB 0.644 37.827 38.000 -1.362 0.000 1.401 111 I HN 0.667 nan 8.210 nan 0.000 0.485 112 D N 7.327 127.456 120.400 -0.451 0.000 2.277 112 D HA 0.204 4.843 4.640 -0.001 0.000 0.249 112 D C -0.083 175.986 176.300 -0.384 0.000 1.134 112 D CA -0.350 53.465 54.000 -0.310 0.000 0.863 112 D CB 1.318 42.030 40.800 -0.148 0.000 1.143 112 D HN 0.437 nan 8.370 nan 0.000 0.458 113 L N 3.845 124.843 121.223 -0.375 0.000 3.036 113 L HA 0.166 4.505 4.340 -0.001 0.000 0.237 113 L C 0.464 177.213 176.870 -0.201 0.000 1.319 113 L CA -0.304 54.241 54.840 -0.492 0.000 1.112 113 L CB 0.259 41.862 42.059 -0.760 0.000 1.480 113 L HN 0.201 nan 8.230 nan 0.000 0.506 114 T N 0.949 115.404 114.554 -0.166 0.000 2.832 114 T HA 0.541 4.890 4.350 -0.001 0.000 0.296 114 T C 0.819 175.489 174.700 -0.050 0.000 0.968 114 T CA 0.660 62.665 62.100 -0.159 0.000 1.107 114 T CB 1.524 70.207 68.868 -0.307 0.000 0.916 114 T HN 0.717 nan 8.240 nan 0.000 0.517 115 G N 0.925 109.718 108.800 -0.011 0.000 2.527 115 G HA2 0.044 4.003 3.960 -0.001 0.000 0.227 115 G HA3 0.044 4.003 3.960 -0.001 0.000 0.227 115 G C -0.229 174.738 174.900 0.112 0.000 1.291 115 G CA -0.309 44.803 45.100 0.019 0.000 0.904 115 G HN 1.191 nan 8.290 nan 0.000 0.577 116 Y N 0.446 120.790 120.300 0.072 0.000 2.350 116 Y HA 0.625 5.174 4.550 -0.001 0.000 0.340 116 Y C 0.741 176.722 175.900 0.135 0.000 1.006 116 Y CA 0.021 58.137 58.100 0.026 0.000 1.166 116 Y CB 0.306 38.757 38.460 -0.015 0.000 1.168 116 Y HN 1.434 nan 8.280 nan 0.000 0.502 117 W N 2.848 124.112 121.300 -0.059 0.000 3.042 117 W HA 0.675 5.334 4.660 -0.002 0.000 0.342 117 W C -0.901 175.521 176.519 -0.162 0.000 1.240 117 W CA -0.470 56.847 57.345 -0.046 0.000 1.166 117 W CB 1.186 30.697 29.460 0.084 0.000 1.469 117 W HN 1.053 nan 8.180 nan 0.000 0.579 118 T N -3.249 111.266 114.554 -0.065 0.000 2.916 118 T HA 0.356 4.705 4.350 -0.001 0.000 0.292 118 T C -0.091 174.490 174.700 -0.197 0.000 1.064 118 T CA -0.517 61.399 62.100 -0.307 0.000 1.011 118 T CB 2.031 70.830 68.868 -0.115 0.000 1.152 118 T HN 0.535 nan 8.240 nan 0.000 0.510 119 W N 0.166 121.460 121.300 -0.011 0.000 2.392 119 W HA 0.105 4.764 4.660 -0.002 0.000 0.279 119 W C 2.853 179.376 176.519 0.007 0.000 1.225 119 W CA 1.129 58.525 57.345 0.085 0.000 1.233 119 W CB -0.508 28.983 29.460 0.052 0.000 1.122 119 W HN 1.031 nan 8.180 nan 0.000 0.561 120 E N 0.687 120.968 120.200 0.136 0.000 2.072 120 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 120 E C 1.611 178.138 176.600 -0.121 0.000 0.985 120 E CA 1.691 58.108 56.400 0.028 0.000 0.801 120 E CB -0.900 28.808 29.700 0.013 0.000 0.750 120 E HN 0.552 nan 8.360 nan 0.000 0.452 121 Q N -0.580 119.075 119.800 -0.241 0.000 2.084 121 Q HA 0.002 4.341 4.340 -0.001 0.000 0.202 121 Q C 2.608 177.846 176.000 -1.271 0.000 0.978 121 Q CA 1.505 56.932 55.803 -0.627 0.000 0.844 121 Q CB -0.227 28.197 28.738 -0.523 0.000 0.898 121 Q HN 0.604 nan 8.270 nan 0.000 0.426 122 A N 0.486 122.782 122.820 -0.874 0.000 1.902 122 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 122 A C 2.016 179.624 177.584 0.040 0.000 1.181 122 A CA 1.749 53.524 52.037 -0.438 0.000 0.623 122 A CB -0.567 18.634 19.000 0.336 0.000 0.818 122 A HN 0.297 nan 8.150 nan 0.000 0.443 123 Q N -0.090 119.728 119.800 0.030 0.000 2.084 123 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 123 Q C 2.127 178.133 176.000 0.009 0.000 0.978 123 Q CA 2.187 58.025 55.803 0.058 0.000 0.844 123 Q CB -0.426 28.342 28.738 0.051 0.000 0.898 123 Q HN 0.760 nan 8.270 nan 0.000 0.426 124 Q N -1.159 118.577 119.800 -0.105 0.000 2.061 124 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 124 Q C 1.772 177.821 176.000 0.082 0.000 0.984 124 Q CA 1.535 57.302 55.803 -0.060 0.000 0.846 124 Q CB -0.327 28.332 28.738 -0.132 0.000 0.902 124 Q HN 0.534 nan 8.270 nan 0.000 0.421 125 W N 0.931 122.323 121.300 0.154 0.000 2.335 125 W HA -0.142 4.518 4.660 -0.001 0.000 0.311 125 W C 2.149 178.794 176.519 0.211 0.000 1.213 125 W CA 0.593 58.043 57.345 0.174 0.000 1.274 125 W CB -0.841 28.722 29.460 0.172 0.000 1.148 125 W HN 0.173 nan 8.180 nan 0.000 0.498 126 R N 0.519 121.265 120.500 0.409 0.000 2.073 126 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 126 R C 1.542 177.886 176.300 0.074 0.000 1.134 126 R CA 1.509 57.678 56.100 0.116 0.000 0.952 126 R CB -1.190 29.031 30.300 -0.131 0.000 0.850 126 R HN 0.162 nan 8.270 nan 0.000 0.433 127 D N 0.444 120.890 120.400 0.076 0.000 2.178 127 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 127 D C 1.516 177.856 176.300 0.068 0.000 0.980 127 D CA 1.384 55.414 54.000 0.050 0.000 0.842 127 D CB -0.114 40.710 40.800 0.040 0.000 0.948 127 D HN 0.208 nan 8.370 nan 0.000 0.472 128 A N -0.378 122.510 122.820 0.113 0.000 2.167 128 A HA 0.355 4.674 4.320 -0.001 0.000 0.214 128 A C 1.765 179.405 177.584 0.093 0.000 1.151 128 A CA 1.266 53.369 52.037 0.110 0.000 0.735 128 A CB -0.111 18.981 19.000 0.153 0.000 0.802 128 A HN 0.280 nan 8.150 nan 0.000 0.467 129 G N -1.167 107.690 108.800 0.094 0.000 2.134 129 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.209 129 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.209 129 G C -0.063 174.885 174.900 0.081 0.000 0.993 129 G CA -0.065 45.073 45.100 0.063 0.000 0.669 129 G HN 0.262 nan 8.290 nan 0.000 0.519 130 I N 1.417 122.079 120.570 0.154 0.000 2.533 130 I HA 0.383 4.552 4.170 -0.001 0.000 0.284 130 I C 1.566 177.831 176.117 0.247 0.000 1.109 130 I CA 1.249 62.651 61.300 0.171 0.000 1.412 130 I CB 0.944 39.073 38.000 0.215 0.000 1.396 130 I HN 0.168 nan 8.210 nan 0.000 0.543 131 G N 6.103 114.979 108.800 0.127 0.000 3.192 131 G HA2 0.149 4.108 3.960 -0.001 0.000 0.239 131 G HA3 0.149 4.108 3.960 -0.001 0.000 0.239 131 G C 0.421 175.384 174.900 0.105 0.000 1.084 131 G CA -0.033 45.134 45.100 0.111 0.000 0.784 131 G HN 0.590 nan 8.290 nan 0.000 0.540 132 Q N 0.142 119.941 119.800 -0.002 0.000 2.331 132 Q HA 0.548 4.887 4.340 -0.001 0.000 0.272 132 Q C -1.304 174.505 176.000 -0.318 0.000 1.062 132 Q CA -0.843 54.856 55.803 -0.173 0.000 0.806 132 Q CB 3.385 31.921 28.738 -0.337 0.000 1.312 132 Q HN 0.149 nan 8.270 nan 0.000 0.431 133 V N -1.541 118.153 119.914 -0.367 0.000 2.962 133 V HA 0.716 4.835 4.120 -0.001 0.000 0.313 133 V C -0.686 175.228 176.094 -0.300 0.000 1.099 133 V CA -0.878 61.129 62.300 -0.489 0.000 0.971 133 V CB 2.008 33.398 31.823 -0.722 0.000 1.028 133 V HN 0.484 nan 8.190 nan 0.000 0.430 134 V N 3.717 123.456 119.914 -0.290 0.000 2.311 134 V HA 0.314 4.434 4.120 -0.001 0.000 0.275 134 V C -0.535 175.495 176.094 -0.106 0.000 1.022 134 V CA -0.403 61.791 62.300 -0.176 0.000 0.830 134 V CB 0.640 32.365 31.823 -0.162 0.000 1.012 134 V HN 0.895 nan 8.190 nan 0.000 0.452 135 Y N 5.039 125.285 120.300 -0.089 0.000 2.480 135 Y HA 0.405 4.954 4.550 -0.001 0.000 0.341 135 Y C 0.073 176.097 175.900 0.206 0.000 1.031 135 Y CA 0.256 58.396 58.100 0.067 0.000 1.295 135 Y CB 0.114 38.658 38.460 0.139 0.000 1.162 135 Y HN 0.680 nan 8.280 nan 0.000 0.523 136 H N 6.841 125.781 119.070 -0.217 0.000 3.013 136 H HA 0.316 4.872 4.556 -0.001 0.000 0.326 136 H C -0.897 174.372 175.328 -0.098 0.000 0.973 136 H CA -0.904 55.128 56.048 -0.027 0.000 1.369 136 H CB 0.775 30.483 29.762 -0.091 0.000 1.598 136 H HN 0.800 nan 8.280 nan 0.000 0.518 137 R N 3.279 123.892 120.500 0.189 0.000 2.401 137 R HA 0.156 4.495 4.340 -0.001 0.000 0.299 137 R C -0.115 176.166 176.300 -0.031 0.000 1.064 137 R CA -0.118 55.914 56.100 -0.114 0.000 1.000 137 R CB 0.485 30.469 30.300 -0.526 0.000 0.973 137 R HN 0.557 nan 8.270 nan 0.000 0.438 138 S N 3.040 118.666 115.700 -0.123 0.000 2.546 138 S HA -0.028 4.441 4.470 -0.001 0.000 0.290 138 S C 1.491 176.040 174.600 -0.086 0.000 1.290 138 S CA -0.159 57.957 58.200 -0.140 0.000 1.069 138 S CB 0.617 63.741 63.200 -0.126 0.000 0.846 138 S HN 0.809 nan 8.310 nan 0.000 0.495 139 R N 3.411 123.874 120.500 -0.061 0.000 2.152 139 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 139 R C 0.804 177.083 176.300 -0.035 0.000 1.117 139 R CA 1.865 57.952 56.100 -0.022 0.000 0.981 139 R CB -0.424 29.878 30.300 0.003 0.000 0.870 139 R HN 0.563 nan 8.270 nan 0.000 0.451 140 D N 1.278 121.647 120.400 -0.051 0.000 2.149 140 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 140 D C 1.984 178.256 176.300 -0.047 0.000 0.972 140 D CA 1.551 55.525 54.000 -0.044 0.000 0.835 140 D CB -0.163 40.609 40.800 -0.047 0.000 0.966 140 D HN 0.444 nan 8.370 nan 0.000 0.476 141 A N 1.129 123.912 122.820 -0.063 0.000 1.898 141 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 141 A C 2.159 179.701 177.584 -0.070 0.000 1.181 141 A CA 1.636 53.632 52.037 -0.068 0.000 0.620 141 A CB -0.714 18.233 19.000 -0.088 0.000 0.819 141 A HN 0.218 nan 8.150 nan 0.000 0.442 142 Q N -0.271 119.482 119.800 -0.079 0.000 2.077 142 Q HA -0.202 4.137 4.340 -0.001 0.000 0.206 142 Q C 2.114 178.094 176.000 -0.033 0.000 0.989 142 Q CA 1.959 57.721 55.803 -0.068 0.000 0.853 142 Q CB -0.363 28.345 28.738 -0.049 0.000 0.907 142 Q HN 0.581 nan 8.270 nan 0.000 0.418 143 A N 0.396 123.202 122.820 -0.023 0.000 2.015 143 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 143 A C 1.946 179.522 177.584 -0.014 0.000 1.163 143 A CA 1.302 53.332 52.037 -0.012 0.000 0.646 143 A CB -0.454 18.540 19.000 -0.010 0.000 0.806 143 A HN 0.496 nan 8.150 nan 0.000 0.448 144 A N -1.524 121.282 122.820 -0.023 0.000 2.411 144 A HA 0.452 4.771 4.320 -0.001 0.000 0.251 144 A C 1.547 179.119 177.584 -0.021 0.000 1.317 144 A CA 0.922 52.947 52.037 -0.021 0.000 0.904 144 A CB -1.128 17.857 19.000 -0.025 0.000 0.993 144 A HN 1.794 nan 8.150 nan 0.000 0.504 145 G N -1.504 107.283 108.800 -0.020 0.000 2.157 145 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.248 145 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.248 145 G C 0.197 175.080 174.900 -0.028 0.000 0.979 145 G CA 0.081 45.172 45.100 -0.016 0.000 0.650 145 G HN 0.778 nan 8.290 nan 0.000 0.529 146 V N 1.303 121.186 119.914 -0.052 0.000 2.479 146 V HA 0.555 4.674 4.120 -0.001 0.000 0.281 146 V C 0.950 176.976 176.094 -0.114 0.000 1.031 146 V CA 0.431 62.686 62.300 -0.075 0.000 1.038 146 V CB 0.884 32.648 31.823 -0.098 0.000 0.981 146 V HN 1.061 nan 8.190 nan 0.000 0.478 147 A N 5.218 127.993 122.820 -0.074 0.000 2.311 147 A HA 0.709 5.028 4.320 -0.001 0.000 0.334 147 A C -0.692 176.862 177.584 -0.050 0.000 1.139 147 A CA -0.774 51.234 52.037 -0.048 0.000 0.830 147 A CB 0.539 19.565 19.000 0.044 0.000 1.234 147 A HN 0.805 nan 8.150 nan 0.000 0.483 148 W N 0.414 121.793 121.300 0.133 0.000 2.170 148 W HA 0.426 5.086 4.660 -0.000 0.000 0.342 148 W C 0.903 177.468 176.519 0.077 0.000 1.294 148 W CA 1.680 59.117 57.345 0.152 0.000 1.246 148 W CB 0.697 30.256 29.460 0.164 0.000 1.156 148 W HN 1.007 nan 8.180 nan 0.000 0.572 149 G N -0.651 108.364 108.800 0.359 0.000 2.619 149 G HA2 0.398 4.357 3.960 -0.001 0.000 0.305 149 G HA3 0.398 4.357 3.960 -0.001 0.000 0.305 149 G C 0.249 175.243 174.900 0.157 0.000 1.330 149 G CA 0.005 45.220 45.100 0.191 0.000 0.789 149 G HN 0.475 nan 8.290 nan 0.000 0.487 150 E N -0.738 119.525 120.200 0.105 0.000 2.070 150 E HA -0.039 4.310 4.350 -0.001 0.000 0.197 150 E C 2.682 179.351 176.600 0.115 0.000 1.004 150 E CA 2.883 59.333 56.400 0.084 0.000 0.805 150 E CB -0.881 28.857 29.700 0.063 0.000 0.744 150 E HN 1.599 nan 8.360 nan 0.000 0.451 151 A N 1.313 124.217 122.820 0.141 0.000 1.972 151 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 151 A C 2.053 179.776 177.584 0.232 0.000 1.169 151 A CA 1.795 53.934 52.037 0.171 0.000 0.635 151 A CB -0.301 18.797 19.000 0.163 0.000 0.810 151 A HN 0.513 nan 8.150 nan 0.000 0.446 152 D N 0.212 120.779 120.400 0.277 0.000 2.097 152 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 152 D C 1.871 178.229 176.300 0.096 0.000 0.984 152 D CA 1.050 55.232 54.000 0.303 0.000 0.826 152 D CB -0.292 40.881 40.800 0.621 0.000 0.973 152 D HN 0.312 nan 8.370 nan 0.000 0.460 153 I N 1.569 122.215 120.570 0.127 0.000 2.163 153 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 153 I C 2.453 178.623 176.117 0.090 0.000 1.085 153 I CA 1.188 62.542 61.300 0.089 0.000 1.347 153 I CB -1.562 36.467 38.000 0.047 0.000 1.044 153 I HN -0.026 nan 8.210 nan 0.000 0.408 154 T N 1.260 115.879 114.554 0.107 0.000 2.708 154 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 154 T C 2.022 176.826 174.700 0.173 0.000 1.037 154 T CA 1.706 63.875 62.100 0.115 0.000 1.146 154 T CB -0.317 68.619 68.868 0.113 0.000 0.865 154 T HN 0.460 nan 8.240 nan 0.000 0.435 155 A N 0.848 123.819 122.820 0.251 0.000 1.898 155 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 155 A C 2.275 180.070 177.584 0.352 0.000 1.181 155 A CA 1.116 53.440 52.037 0.479 0.000 0.620 155 A CB -0.737 18.620 19.000 0.595 0.000 0.819 155 A HN 0.516 nan 8.150 nan 0.000 0.442 156 I N -0.479 120.105 120.570 0.023 0.000 2.226 156 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 156 I C 2.445 178.646 176.117 0.140 0.000 1.100 156 I CA 1.642 62.946 61.300 0.006 0.000 1.374 156 I CB -0.215 37.730 38.000 -0.091 0.000 1.057 156 I HN 0.270 nan 8.210 nan 0.000 0.413 157 K N 0.207 120.686 120.400 0.131 0.000 2.097 157 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 157 K C 2.271 178.950 176.600 0.133 0.000 1.049 157 K CA 1.206 57.565 56.287 0.120 0.000 0.933 157 K CB -0.194 32.359 32.500 0.089 0.000 0.717 157 K HN 0.199 nan 8.250 nan 0.000 0.442 158 R N 1.088 121.683 120.500 0.158 0.000 2.092 158 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 158 R C 2.125 178.585 176.300 0.266 0.000 1.119 158 R CA 0.959 57.121 56.100 0.103 0.000 0.970 158 R CB -0.141 30.103 30.300 -0.095 0.000 0.864 158 R HN 0.107 nan 8.270 nan 0.000 0.440 159 L N -0.053 121.451 121.223 0.470 0.000 2.046 159 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 159 L C 2.662 179.790 176.870 0.429 0.000 1.077 159 L CA 1.545 56.740 54.840 0.591 0.000 0.747 159 L CB -0.534 41.842 42.059 0.529 0.000 0.896 159 L HN 0.264 nan 8.230 nan 0.000 0.432 160 S N -0.274 115.585 115.700 0.265 0.000 2.370 160 S HA -0.219 4.250 4.470 -0.001 0.000 0.226 160 S C 1.627 176.287 174.600 0.100 0.000 1.033 160 S CA 1.789 60.087 58.200 0.164 0.000 1.011 160 S CB -0.249 63.021 63.200 0.116 0.000 0.852 160 S HN 0.411 nan 8.310 nan 0.000 0.457 161 D N 0.827 121.281 120.400 0.090 0.000 2.269 161 D HA 0.022 4.661 4.640 -0.001 0.000 0.208 161 D C 1.736 178.038 176.300 0.004 0.000 0.963 161 D CA 0.772 54.794 54.000 0.035 0.000 0.864 161 D CB -0.291 40.522 40.800 0.022 0.000 0.936 161 D HN 0.502 nan 8.370 nan 0.000 0.505 162 M N -0.822 118.794 119.600 0.027 0.000 2.557 162 M HA 0.053 4.532 4.480 -0.001 0.000 0.259 162 M C 1.248 177.399 176.300 -0.249 0.000 1.086 162 M CA 1.085 56.340 55.300 -0.075 0.000 1.096 162 M CB 0.336 32.939 32.600 0.005 0.000 1.424 162 M HN 0.158 nan 8.290 nan 0.000 0.488 163 G N 0.022 108.716 108.800 -0.176 0.000 2.184 163 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.206 163 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.206 163 G C -0.059 174.727 174.900 -0.191 0.000 0.995 163 G CA -0.756 44.228 45.100 -0.192 0.000 0.651 163 G HN 0.374 nan 8.290 nan 0.000 0.511 164 F N 1.636 121.597 119.950 0.017 0.000 2.399 164 F HA 0.469 4.995 4.527 -0.002 0.000 0.342 164 F C 1.211 176.971 175.800 -0.067 0.000 1.106 164 F CA -0.394 57.592 58.000 -0.022 0.000 1.196 164 F CB 0.848 39.860 39.000 0.021 0.000 1.163 164 F HN -0.212 nan 8.300 nan 0.000 0.547 165 K N 2.459 122.896 120.400 0.061 0.000 2.297 165 K HA 0.393 4.712 4.320 -0.001 0.000 0.286 165 K C -0.939 175.635 176.600 -0.043 0.000 1.053 165 K CA -0.447 55.780 56.287 -0.100 0.000 0.940 165 K CB 1.402 33.641 32.500 -0.435 0.000 1.019 165 K HN 0.313 nan 8.250 nan 0.000 0.475 166 V N 3.254 123.157 119.914 -0.018 0.000 2.398 166 V HA 0.157 4.276 4.120 -0.001 0.000 0.286 166 V C 0.138 176.162 176.094 -0.116 0.000 1.026 166 V CA -0.652 61.622 62.300 -0.044 0.000 0.868 166 V CB 1.635 33.458 31.823 -0.001 0.000 0.982 166 V HN 0.744 nan 8.190 nan 0.000 0.443 167 T N 4.537 119.008 114.554 -0.138 0.000 2.875 167 T HA 0.558 4.907 4.350 -0.001 0.000 0.284 167 T C -0.240 174.333 174.700 -0.212 0.000 0.995 167 T CA -0.259 61.712 62.100 -0.214 0.000 1.060 167 T CB 1.621 70.390 68.868 -0.164 0.000 0.967 167 T HN 0.364 nan 8.240 nan 0.000 0.476 168 V N 2.318 122.032 119.914 -0.334 0.000 2.459 168 V HA 0.871 4.990 4.120 -0.001 0.000 0.295 168 V C 0.008 176.022 176.094 -0.133 0.000 1.029 168 V CA -0.562 61.594 62.300 -0.239 0.000 0.874 168 V CB 1.274 32.758 31.823 -0.565 0.000 0.985 168 V HN 1.125 nan 8.190 nan 0.000 0.438 169 A N 2.892 125.706 122.820 -0.011 0.000 2.609 169 A HA 0.973 5.292 4.320 -0.001 0.000 0.291 169 A C -0.112 177.643 177.584 0.284 0.000 1.096 169 A CA -0.253 51.748 52.037 -0.060 0.000 0.684 169 A CB 2.057 20.707 19.000 -0.584 0.000 1.282 169 A HN 2.101 nan 8.150 nan 0.000 0.412 170 G N -0.433 108.557 108.800 0.317 0.000 2.421 170 G HA2 0.529 4.488 3.960 -0.001 0.000 0.360 170 G HA3 0.529 4.488 3.960 -0.001 0.000 0.360 170 G C 1.079 176.212 174.900 0.388 0.000 1.219 170 G CA 0.744 46.091 45.100 0.412 0.000 1.257 170 G HN 2.753 nan 8.290 nan 0.000 0.609 171 G N -0.027 108.935 108.800 0.269 0.000 2.283 171 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.280 171 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.280 171 G C 0.691 175.793 174.900 0.337 0.000 1.029 171 G CA 0.545 45.791 45.100 0.243 0.000 0.840 171 G HN 1.472 nan 8.290 nan 0.000 0.505 172 L N 0.100 121.531 121.223 0.348 0.000 2.513 172 L HA 0.426 4.765 4.340 -0.001 0.000 0.272 172 L C 1.041 178.122 176.870 0.352 0.000 1.187 172 L CA 0.439 55.493 54.840 0.357 0.000 0.895 172 L CB 0.717 42.916 42.059 0.233 0.000 1.147 172 L HN 0.431 nan 8.230 nan 0.000 0.483 173 A N 3.022 126.034 122.820 0.320 0.000 2.311 173 A HA 0.416 4.735 4.320 -0.001 0.000 0.334 173 A C 0.506 178.133 177.584 0.071 0.000 1.139 173 A CA -0.692 51.488 52.037 0.239 0.000 0.830 173 A CB 1.159 20.251 19.000 0.154 0.000 1.234 173 A HN 0.702 nan 8.150 nan 0.000 0.483 174 L N 0.418 121.501 121.223 -0.232 0.000 2.043 174 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 174 L C 1.897 178.631 176.870 -0.228 0.000 1.075 174 L CA 2.426 56.938 54.840 -0.546 0.000 0.752 174 L CB -0.560 41.154 42.059 -0.575 0.000 0.891 174 L HN 0.837 nan 8.230 nan 0.000 0.432 175 E N -0.380 119.759 120.200 -0.101 0.000 2.409 175 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 175 E C 1.614 178.212 176.600 -0.004 0.000 1.024 175 E CA 0.910 57.283 56.400 -0.044 0.000 0.861 175 E CB -0.337 29.359 29.700 -0.007 0.000 0.788 175 E HN 0.561 nan 8.360 nan 0.000 0.521 176 D N -0.318 120.103 120.400 0.036 0.000 2.323 176 D HA -0.006 4.633 4.640 -0.001 0.000 0.209 176 D C 1.738 178.088 176.300 0.084 0.000 0.973 176 D CA 0.264 54.307 54.000 0.071 0.000 0.874 176 D CB 0.070 40.959 40.800 0.148 0.000 0.930 176 D HN 0.232 nan 8.370 nan 0.000 0.521 177 L N 0.884 122.128 121.223 0.036 0.000 2.046 177 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 177 L C -0.463 176.507 176.870 0.165 0.000 1.077 177 L CA 1.293 56.189 54.840 0.093 0.000 0.747 177 L CB -1.662 40.369 42.059 -0.046 0.000 0.896 177 L HN 0.012 nan 8.230 nan 0.000 0.432 178 P HA -0.165 nan 4.420 nan 0.000 0.221 178 P C 1.773 179.006 177.300 -0.111 0.000 1.145 178 P CA 1.169 64.227 63.100 -0.070 0.000 0.795 178 P CB 0.011 31.662 31.700 -0.081 0.000 0.775 179 L N -2.865 118.242 121.223 -0.193 0.000 2.187 179 L HA -0.134 4.206 4.340 -0.001 0.000 0.213 179 L C 1.602 178.182 176.870 -0.484 0.000 1.100 179 L CA 1.435 56.023 54.840 -0.422 0.000 0.765 179 L CB -0.771 40.858 42.059 -0.717 0.000 0.904 179 L HN -0.013 nan 8.230 nan 0.000 0.437 180 F N -0.871 119.135 119.950 0.093 0.000 2.695 180 F HA 0.164 4.689 4.527 -0.002 0.000 0.303 180 F C 1.310 177.253 175.800 0.239 0.000 1.091 180 F CA -0.450 57.694 58.000 0.240 0.000 1.300 180 F CB 0.059 39.354 39.000 0.493 0.000 1.071 180 F HN -0.158 nan 8.300 nan 0.000 0.578 181 K N 0.840 121.247 120.400 0.011 0.000 2.524 181 K HA 0.194 4.513 4.320 -0.001 0.000 0.279 181 K C 1.272 177.778 176.600 -0.157 0.000 0.993 181 K CA 1.213 57.270 56.287 -0.384 0.000 1.030 181 K CB 0.180 32.436 32.500 -0.405 0.000 0.891 181 K HN 0.440 nan 8.250 nan 0.000 0.488 182 G N 3.336 112.009 108.800 -0.213 0.000 2.195 182 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 182 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 182 G C 0.073 175.056 174.900 0.138 0.000 0.984 182 G CA 0.155 45.235 45.100 -0.032 0.000 0.633 182 G HN 0.572 nan 8.290 nan 0.000 0.525 183 I N 2.139 122.891 120.570 0.302 0.000 2.377 183 I HA 0.346 4.515 4.170 -0.001 0.000 0.293 183 I C -1.864 174.500 176.117 0.412 0.000 0.987 183 I CA -2.554 58.934 61.300 0.313 0.000 1.185 183 I CB 2.141 40.328 38.000 0.311 0.000 1.341 183 I HN -0.157 nan 8.210 nan 0.000 0.455 184 P HA 0.132 nan 4.420 nan 0.000 0.226 184 P C -0.201 177.106 177.300 0.012 0.000 1.783 184 P CA -0.203 62.995 63.100 0.164 0.000 0.980 184 P CB -0.526 31.244 31.700 0.115 0.000 1.967 185 I N 1.391 121.903 120.570 -0.097 0.000 2.752 185 I HA -0.109 4.060 4.170 -0.001 0.000 0.289 185 I C 2.175 178.071 176.117 -0.368 0.000 1.197 185 I CA 0.443 61.527 61.300 -0.360 0.000 1.432 185 I CB -0.610 36.915 38.000 -0.791 0.000 1.359 185 I HN 0.395 nan 8.210 nan 0.000 0.571 186 H N 5.914 124.765 119.070 -0.365 0.000 2.372 186 H HA 0.139 4.694 4.556 -0.001 0.000 0.301 186 H C -0.305 174.837 175.328 -0.310 0.000 1.065 186 H CA 0.873 56.756 56.048 -0.275 0.000 1.364 186 H CB 0.925 30.577 29.762 -0.184 0.000 1.406 186 H HN 0.355 nan 8.280 nan 0.000 0.521 187 V N 0.682 120.307 119.914 -0.482 0.000 2.932 187 V HA 0.207 4.326 4.120 -0.001 0.000 0.307 187 V C -1.326 174.413 176.094 -0.592 0.000 1.147 187 V CA -0.693 61.330 62.300 -0.461 0.000 0.951 187 V CB 2.265 33.921 31.823 -0.279 0.000 1.031 187 V HN 0.110 nan 8.190 nan 0.000 0.426 188 F N 3.719 123.502 119.950 -0.279 0.000 2.436 188 F HA 0.646 5.172 4.527 -0.001 0.000 0.340 188 F C 0.242 175.888 175.800 -0.256 0.000 1.113 188 F CA -0.569 57.264 58.000 -0.279 0.000 1.022 188 F CB 1.613 40.461 39.000 -0.253 0.000 1.128 188 F HN 0.234 nan 8.300 nan 0.000 0.466 189 I N 3.298 123.834 120.570 -0.057 0.000 2.353 189 I HA 0.611 4.781 4.170 -0.001 0.000 0.293 189 I C -0.283 175.742 176.117 -0.153 0.000 0.992 189 I CA -0.661 60.566 61.300 -0.122 0.000 1.268 189 I CB 1.441 39.361 38.000 -0.133 0.000 1.387 189 I HN 0.606 nan 8.210 nan 0.000 0.478 190 A N 4.239 126.911 122.820 -0.247 0.000 2.343 190 A HA 0.764 5.083 4.320 -0.001 0.000 0.308 190 A C 0.219 177.702 177.584 -0.167 0.000 1.092 190 A CA -0.293 51.572 52.037 -0.285 0.000 0.751 190 A CB 1.366 19.950 19.000 -0.695 0.000 1.203 190 A HN 0.869 nan 8.150 nan 0.000 0.452 191 G N 0.836 109.593 108.800 -0.073 0.000 2.534 191 G HA2 0.132 4.091 3.960 -0.001 0.000 0.224 191 G HA3 0.132 4.091 3.960 -0.001 0.000 0.224 191 G C 1.144 176.037 174.900 -0.012 0.000 1.822 191 G CA 0.056 45.134 45.100 -0.037 0.000 0.805 191 G HN 0.650 nan 8.290 nan 0.000 0.649 192 R N 1.010 121.523 120.500 0.022 0.000 2.105 192 R HA -0.069 4.271 4.340 -0.001 0.000 0.239 192 R C 2.931 179.266 176.300 0.058 0.000 1.135 192 R CA 1.748 57.870 56.100 0.038 0.000 0.967 192 R CB -0.266 30.064 30.300 0.051 0.000 0.861 192 R HN 0.476 nan 8.270 nan 0.000 0.442 193 S N -0.063 115.689 115.700 0.086 0.000 2.474 193 S HA -0.045 4.424 4.470 -0.001 0.000 0.235 193 S C 1.819 176.516 174.600 0.162 0.000 0.997 193 S CA 0.795 59.090 58.200 0.159 0.000 0.949 193 S CB -0.161 63.215 63.200 0.292 0.000 0.766 193 S HN 0.233 nan 8.310 nan 0.000 0.517 194 I N 0.755 121.366 120.570 0.068 0.000 2.685 194 I HA 0.101 4.270 4.170 -0.001 0.000 0.251 194 I C 2.916 179.051 176.117 0.029 0.000 1.102 194 I CA 0.227 61.555 61.300 0.047 0.000 1.442 194 I CB -0.098 37.879 38.000 -0.039 0.000 1.194 194 I HN 0.134 nan 8.210 nan 0.000 0.448 195 R N 0.840 121.346 120.500 0.010 0.000 2.092 195 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 195 R C 0.895 177.206 176.300 0.019 0.000 1.119 195 R CA 1.245 57.349 56.100 0.007 0.000 0.970 195 R CB -0.203 30.095 30.300 -0.002 0.000 0.864 195 R HN 0.341 nan 8.270 nan 0.000 0.440 196 D N 0.041 120.458 120.400 0.028 0.000 2.349 196 D HA 0.124 4.763 4.640 -0.001 0.000 0.214 196 D C 0.177 176.498 176.300 0.036 0.000 1.063 196 D CA 0.085 54.103 54.000 0.030 0.000 0.847 196 D CB 0.285 41.104 40.800 0.031 0.000 0.933 196 D HN 0.137 nan 8.370 nan 0.000 0.513 197 A N 0.660 123.506 122.820 0.044 0.000 2.425 197 A HA 0.435 4.754 4.320 -0.001 0.000 0.242 197 A C 1.714 179.318 177.584 0.033 0.000 1.077 197 A CA 0.361 52.425 52.037 0.045 0.000 0.781 197 A CB 0.519 19.555 19.000 0.059 0.000 1.020 197 A HN 0.138 nan 8.150 nan 0.000 0.494 198 A N 0.995 123.832 122.820 0.029 0.000 1.948 198 A HA 0.042 4.361 4.320 -0.001 0.000 0.220 198 A C 1.539 179.137 177.584 0.023 0.000 1.177 198 A CA 2.189 54.240 52.037 0.023 0.000 0.636 198 A CB -0.375 18.636 19.000 0.019 0.000 0.815 198 A HN 1.388 nan 8.150 nan 0.000 0.449 199 S N -1.038 114.678 115.700 0.026 0.000 2.542 199 S HA 0.508 4.978 4.470 -0.001 0.000 0.245 199 S C -2.095 172.525 174.600 0.034 0.000 1.325 199 S CA -1.433 56.782 58.200 0.026 0.000 1.176 199 S CB 1.029 64.243 63.200 0.023 0.000 1.045 199 S HN 0.048 nan 8.310 nan 0.000 0.481 200 P HA -0.140 nan 4.420 nan 0.000 0.216 200 P C 1.536 178.857 177.300 0.035 0.000 1.150 200 P CA 0.857 63.977 63.100 0.034 0.000 0.843 200 P CB 0.142 31.855 31.700 0.021 0.000 0.787 201 V N -0.038 119.892 119.914 0.027 0.000 2.255 201 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 201 V C 2.492 178.608 176.094 0.036 0.000 1.051 201 V CA 2.196 64.511 62.300 0.025 0.000 1.018 201 V CB -1.132 30.703 31.823 0.020 0.000 0.641 201 V HN 0.113 nan 8.190 nan 0.000 0.445 202 E N 0.232 120.454 120.200 0.035 0.000 2.150 202 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 202 E C 2.094 178.726 176.600 0.055 0.000 0.985 202 E CA 1.291 57.713 56.400 0.037 0.000 0.814 202 E CB -0.437 29.279 29.700 0.025 0.000 0.752 202 E HN 0.528 nan 8.360 nan 0.000 0.466 203 A N 0.730 123.596 122.820 0.076 0.000 1.877 203 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 203 A C 2.434 180.162 177.584 0.240 0.000 1.186 203 A CA 2.062 54.181 52.037 0.136 0.000 0.620 203 A CB -1.015 18.076 19.000 0.152 0.000 0.822 203 A HN 0.353 nan 8.150 nan 0.000 0.443 204 A N -0.261 122.656 122.820 0.161 0.000 1.877 204 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 204 A C 2.254 179.927 177.584 0.149 0.000 1.186 204 A CA 1.596 53.721 52.037 0.147 0.000 0.620 204 A CB -0.480 18.544 19.000 0.040 0.000 0.822 204 A HN 0.545 nan 8.150 nan 0.000 0.443 205 R N -0.641 119.915 120.500 0.093 0.000 2.096 205 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 205 R C 2.473 178.813 176.300 0.068 0.000 1.127 205 R CA 1.602 57.743 56.100 0.068 0.000 0.968 205 R CB -0.325 30.000 30.300 0.042 0.000 0.861 205 R HN 0.698 nan 8.270 nan 0.000 0.440 206 Q N -0.383 119.450 119.800 0.055 0.000 2.096 206 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 206 Q C 1.813 177.788 176.000 -0.041 0.000 0.982 206 Q CA 1.599 57.393 55.803 -0.015 0.000 0.850 206 Q CB -0.167 28.526 28.738 -0.076 0.000 0.901 206 Q HN 0.285 nan 8.270 nan 0.000 0.422 207 F N 1.154 121.095 119.950 -0.014 0.000 2.102 207 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 207 F C 2.331 178.126 175.800 -0.008 0.000 1.105 207 F CA 1.139 59.122 58.000 -0.029 0.000 1.239 207 F CB 0.010 38.985 39.000 -0.042 0.000 0.991 207 F HN -0.075 nan 8.300 nan 0.000 0.474 208 K N 0.223 120.737 120.400 0.190 0.000 2.057 208 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 208 K C 2.132 178.789 176.600 0.095 0.000 1.049 208 K CA 1.247 57.606 56.287 0.120 0.000 0.931 208 K CB -0.428 32.121 32.500 0.082 0.000 0.714 208 K HN 0.301 nan 8.250 nan 0.000 0.440 209 R N 0.209 120.750 120.500 0.067 0.000 2.075 209 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 209 R C 2.589 178.922 176.300 0.055 0.000 1.126 209 R CA 1.387 57.517 56.100 0.049 0.000 0.963 209 R CB -0.373 29.940 30.300 0.022 0.000 0.858 209 R HN 0.102 nan 8.270 nan 0.000 0.435 210 S N 0.800 116.522 115.700 0.036 0.000 2.368 210 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 210 S C 1.957 176.644 174.600 0.144 0.000 1.030 210 S CA 0.947 59.169 58.200 0.036 0.000 0.999 210 S CB -0.108 63.064 63.200 -0.048 0.000 0.844 210 S HN 0.190 nan 8.310 nan 0.000 0.459 211 I N 1.580 122.271 120.570 0.203 0.000 2.208 211 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 211 I C 2.753 179.091 176.117 0.369 0.000 1.097 211 I CA 1.211 62.735 61.300 0.373 0.000 1.363 211 I CB -0.465 37.674 38.000 0.232 0.000 1.051 211 I HN 0.383 nan 8.210 nan 0.000 0.413 212 A N 0.004 122.950 122.820 0.210 0.000 1.933 212 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 212 A C 2.191 179.864 177.584 0.149 0.000 1.175 212 A CA 1.932 54.070 52.037 0.168 0.000 0.628 212 A CB -0.462 18.602 19.000 0.107 0.000 0.814 212 A HN 0.380 nan 8.150 nan 0.000 0.444 213 E N 0.049 120.318 120.200 0.114 0.000 2.046 213 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 213 E C 1.844 178.464 176.600 0.033 0.000 0.982 213 E CA 1.084 57.519 56.400 0.058 0.000 0.800 213 E CB -0.327 29.389 29.700 0.026 0.000 0.756 213 E HN 0.573 nan 8.360 nan 0.000 0.449 214 L N -0.966 120.284 121.223 0.044 0.000 2.156 214 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 214 L C 1.663 178.323 176.870 -0.349 0.000 1.095 214 L CA 0.639 55.367 54.840 -0.186 0.000 0.770 214 L CB -0.166 41.714 42.059 -0.298 0.000 0.914 214 L HN 0.298 nan 8.230 nan 0.000 0.439 215 W N -0.075 121.264 121.300 0.065 0.000 3.008 215 W HA 0.308 4.968 4.660 0.000 0.000 0.355 215 W C 1.056 177.606 176.519 0.051 0.000 1.095 215 W CA -0.178 57.209 57.345 0.069 0.000 1.738 215 W CB -0.027 29.489 29.460 0.093 0.000 1.091 215 W HN -0.014 nan 8.180 nan 0.000 0.574 216 G N 0.000 108.906 108.800 0.176 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.172 45.100 0.119 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925