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 1usl_1_C DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGAP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.893 174.900 -0.011 0.000 0.946 3 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 4 M N 0.915 120.601 119.600 0.144 0.000 2.690 4 M HA 0.679 5.159 4.480 -0.000 0.000 0.302 4 M C -0.364 175.960 176.300 0.039 0.000 1.234 4 M CA -1.163 54.185 55.300 0.079 0.000 0.853 4 M CB 2.042 34.677 32.600 0.057 0.000 1.748 4 M HN 0.437 nan 8.290 nan 0.000 0.469 5 R N 0.830 121.311 120.500 -0.033 0.000 2.347 5 R HA 0.544 4.884 4.340 -0.000 0.000 0.304 5 R C -1.438 174.754 176.300 -0.179 0.000 1.072 5 R CA -0.114 55.898 56.100 -0.146 0.000 0.980 5 R CB 0.543 30.737 30.300 -0.176 0.000 0.986 5 R HN 0.608 nan 8.270 nan 0.000 0.448 6 V N 6.164 125.940 119.914 -0.231 0.000 2.443 6 V HA 0.236 4.356 4.120 -0.000 0.000 0.293 6 V C -1.035 174.931 176.094 -0.213 0.000 1.021 6 V CA -0.864 61.359 62.300 -0.129 0.000 0.848 6 V CB 1.197 33.004 31.823 -0.026 0.000 0.998 6 V HN 0.657 nan 8.190 nan 0.000 0.424 7 Y N 5.277 125.617 120.300 0.067 0.000 2.336 7 Y HA 0.616 5.166 4.550 0.000 0.000 0.335 7 Y C -0.001 175.935 175.900 0.059 0.000 1.046 7 Y CA -0.351 57.785 58.100 0.061 0.000 1.198 7 Y CB 1.019 39.516 38.460 0.062 0.000 1.182 7 Y HN 0.457 nan 8.280 nan 0.000 0.502 8 L N 2.924 124.252 121.223 0.175 0.000 2.362 8 L HA 0.859 5.199 4.340 -0.000 0.000 0.271 8 L C 0.261 177.195 176.870 0.106 0.000 1.002 8 L CA -0.383 54.520 54.840 0.105 0.000 0.818 8 L CB 2.184 44.269 42.059 0.044 0.000 1.298 8 L HN 0.762 nan 8.230 nan 0.000 0.420 9 G N 1.156 110.008 108.800 0.087 0.000 2.620 9 G HA2 0.881 4.840 3.960 -0.000 0.000 0.301 9 G HA3 0.881 4.840 3.960 -0.000 0.000 0.301 9 G C -1.871 173.052 174.900 0.039 0.000 1.347 9 G CA -0.376 44.782 45.100 0.097 0.000 0.971 9 G HN 0.824 nan 8.290 nan 0.000 0.488 10 A N 1.543 124.329 122.820 -0.058 0.000 2.582 10 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 10 A C -0.723 176.740 177.584 -0.203 0.000 1.059 10 A CA -0.515 51.485 52.037 -0.062 0.000 0.705 10 A CB 1.427 20.395 19.000 -0.053 0.000 1.279 10 A HN 0.989 nan 8.150 nan 0.000 0.404 11 D N 0.771 121.160 120.400 -0.019 0.000 2.440 11 D HA 0.130 4.770 4.640 -0.000 0.000 0.269 11 D C 1.509 177.718 176.300 -0.151 0.000 1.249 11 D CA 0.384 54.352 54.000 -0.052 0.000 1.055 11 D CB -0.150 40.687 40.800 0.063 0.000 1.104 11 D HN 0.766 nan 8.370 nan 0.000 0.561 12 H N -1.224 117.807 119.070 -0.065 0.000 2.394 12 H HA -0.173 4.382 4.556 -0.000 0.000 0.297 12 H C 1.574 176.962 175.328 0.101 0.000 1.113 12 H CA 1.796 57.738 56.048 -0.176 0.000 1.277 12 H CB -0.769 28.681 29.762 -0.520 0.000 1.370 12 H HN 0.449 nan 8.280 nan 0.000 0.506 13 A N 1.067 123.730 122.820 -0.261 0.000 2.019 13 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 13 A C 2.638 180.243 177.584 0.036 0.000 1.164 13 A CA 1.383 53.415 52.037 -0.007 0.000 0.644 13 A CB -0.766 18.164 19.000 -0.118 0.000 0.805 13 A HN 0.629 nan 8.150 nan 0.000 0.449 14 G N -3.087 105.715 108.800 0.004 0.000 3.192 14 G HA2 0.187 4.146 3.960 -0.000 0.000 0.239 14 G HA3 0.187 4.146 3.960 -0.000 0.000 0.239 14 G C 1.019 175.954 174.900 0.058 0.000 1.084 14 G CA 0.554 45.665 45.100 0.018 0.000 0.784 14 G HN 0.450 nan 8.290 nan 0.000 0.540 15 Y N 1.775 122.084 120.300 0.015 0.000 2.097 15 Y HA -0.157 4.393 4.550 -0.000 0.000 0.282 15 Y C 2.540 178.468 175.900 0.047 0.000 1.152 15 Y CA 2.101 60.217 58.100 0.027 0.000 1.136 15 Y CB 0.243 38.767 38.460 0.107 0.000 0.975 15 Y HN 0.172 nan 8.280 nan 0.000 0.498 16 E N 0.054 120.279 120.200 0.042 0.000 2.077 16 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 16 E C 2.214 178.742 176.600 -0.120 0.000 0.989 16 E CA 1.220 57.574 56.400 -0.078 0.000 0.800 16 E CB -0.766 28.967 29.700 0.055 0.000 0.746 16 E HN 0.478 nan 8.360 nan 0.000 0.452 17 L N 1.819 123.007 121.223 -0.058 0.000 2.046 17 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 17 L C 2.325 179.141 176.870 -0.090 0.000 1.077 17 L CA 1.860 56.666 54.840 -0.057 0.000 0.747 17 L CB -0.454 41.591 42.059 -0.023 0.000 0.896 17 L HN -0.016 nan 8.230 nan 0.000 0.432 18 K N -0.850 119.476 120.400 -0.124 0.000 2.057 18 K HA -0.281 4.038 4.320 -0.000 0.000 0.207 18 K C 2.225 178.725 176.600 -0.166 0.000 1.049 18 K CA 1.903 58.111 56.287 -0.132 0.000 0.931 18 K CB -0.250 32.165 32.500 -0.142 0.000 0.714 18 K HN 0.567 nan 8.250 nan 0.000 0.440 19 Q N 0.466 120.095 119.800 -0.286 0.000 2.096 19 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 19 Q C 1.989 177.918 176.000 -0.119 0.000 0.982 19 Q CA 1.635 57.291 55.803 -0.245 0.000 0.850 19 Q CB 0.042 28.567 28.738 -0.356 0.000 0.901 19 Q HN 0.302 nan 8.270 nan 0.000 0.422 20 R N -0.192 120.249 120.500 -0.098 0.000 2.092 20 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 20 R C 2.298 178.596 176.300 -0.003 0.000 1.119 20 R CA 1.384 57.458 56.100 -0.043 0.000 0.970 20 R CB -0.141 30.132 30.300 -0.045 0.000 0.864 20 R HN 0.365 nan 8.270 nan 0.000 0.440 21 I N 0.431 120.992 120.570 -0.016 0.000 2.353 21 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 21 I C 2.137 178.283 176.117 0.050 0.000 1.119 21 I CA 1.146 62.462 61.300 0.027 0.000 1.417 21 I CB -0.138 37.860 38.000 -0.003 0.000 1.078 21 I HN 0.119 nan 8.210 nan 0.000 0.421 22 I N 0.788 121.360 120.570 0.004 0.000 2.163 22 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 22 I C 2.666 178.794 176.117 0.019 0.000 1.085 22 I CA 1.730 63.032 61.300 0.002 0.000 1.347 22 I CB -0.381 37.605 38.000 -0.024 0.000 1.044 22 I HN 0.321 nan 8.210 nan 0.000 0.408 23 E N 0.409 120.621 120.200 0.021 0.000 2.085 23 E HA -0.346 4.004 4.350 -0.000 0.000 0.194 23 E C 2.186 178.820 176.600 0.057 0.000 0.994 23 E CA 1.784 58.202 56.400 0.029 0.000 0.801 23 E CB -0.160 29.554 29.700 0.023 0.000 0.743 23 E HN 0.565 nan 8.360 nan 0.000 0.453 24 H N 0.215 119.282 119.070 -0.005 0.000 2.357 24 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 24 H C 2.061 177.409 175.328 0.033 0.000 1.082 24 H CA 1.788 57.840 56.048 0.007 0.000 1.342 24 H CB -0.128 29.632 29.762 -0.003 0.000 1.389 24 H HN 0.166 nan 8.280 nan 0.000 0.511 25 L N 0.029 121.260 121.223 0.013 0.000 2.093 25 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 25 L C 2.477 179.365 176.870 0.030 0.000 1.085 25 L CA 1.347 56.194 54.840 0.012 0.000 0.755 25 L CB -0.286 41.790 42.059 0.028 0.000 0.904 25 L HN 0.276 nan 8.230 nan 0.000 0.435 26 K N -0.102 120.298 120.400 0.000 0.000 2.009 26 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 26 K C 2.108 178.684 176.600 -0.040 0.000 1.049 26 K CA 1.596 57.876 56.287 -0.012 0.000 0.929 26 K CB -0.182 32.312 32.500 -0.010 0.000 0.714 26 K HN 0.348 nan 8.250 nan 0.000 0.440 27 Q N -0.138 119.624 119.800 -0.062 0.000 2.291 27 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 27 Q C 1.342 177.275 176.000 -0.112 0.000 0.976 27 Q CA 1.594 57.350 55.803 -0.079 0.000 0.875 27 Q CB 0.057 28.755 28.738 -0.067 0.000 0.927 27 Q HN 0.425 nan 8.270 nan 0.000 0.450 28 T N -3.984 110.485 114.554 -0.143 0.000 3.186 28 T HA 0.403 4.753 4.350 -0.000 0.000 0.257 28 T C 1.085 175.688 174.700 -0.162 0.000 1.029 28 T CA 0.179 62.208 62.100 -0.118 0.000 0.916 28 T CB 0.734 69.523 68.868 -0.132 0.000 1.041 28 T HN 0.360 nan 8.240 nan 0.000 0.562 29 G N 1.050 109.751 108.800 -0.164 0.000 2.141 29 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 29 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 29 G C -0.156 174.537 174.900 -0.345 0.000 0.982 29 G CA 0.015 44.967 45.100 -0.247 0.000 0.662 29 G HN 0.741 nan 8.290 nan 0.000 0.527 30 H N -0.374 118.653 119.070 -0.071 0.000 2.523 30 H HA 0.680 5.236 4.556 -0.000 0.000 0.345 30 H C 0.236 175.525 175.328 -0.064 0.000 1.261 30 H CA -0.295 55.715 56.048 -0.063 0.000 1.343 30 H CB 1.097 30.824 29.762 -0.058 0.000 1.650 30 H HN 0.175 nan 8.280 nan 0.000 0.591 31 E N 2.408 122.646 120.200 0.063 0.000 2.683 31 E HA 0.217 4.567 4.350 -0.000 0.000 0.224 31 E C -2.711 173.855 176.600 -0.056 0.000 1.046 31 E CA -2.214 54.177 56.400 -0.015 0.000 0.811 31 E CB 0.583 30.257 29.700 -0.042 0.000 1.296 31 E HN 0.378 nan 8.360 nan 0.000 0.421 32 P HA 0.212 nan 4.420 nan 0.000 0.280 32 P C -0.444 176.813 177.300 -0.073 0.000 1.244 32 P CA -0.086 62.980 63.100 -0.057 0.000 0.784 32 P CB 1.155 32.844 31.700 -0.017 0.000 0.913 33 I N 2.387 122.894 120.570 -0.104 0.000 2.439 33 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 33 I C 0.061 176.211 176.117 0.056 0.000 1.021 33 I CA -0.627 60.646 61.300 -0.045 0.000 1.091 33 I CB 1.714 39.629 38.000 -0.141 0.000 1.242 33 I HN 0.170 nan 8.210 nan 0.000 0.439 34 D N 5.348 125.788 120.400 0.066 0.000 2.316 34 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 34 D C 0.426 176.799 176.300 0.121 0.000 1.171 34 D CA -0.256 53.789 54.000 0.076 0.000 0.856 34 D CB 1.236 42.064 40.800 0.046 0.000 1.090 34 D HN 0.532 nan 8.370 nan 0.000 0.476 35 C N 3.165 122.555 119.300 0.150 0.000 2.697 35 C HA 0.582 5.042 4.460 -0.000 0.000 0.267 35 C C 1.155 176.285 174.990 0.233 0.000 1.278 35 C CA 0.336 59.470 59.018 0.192 0.000 1.708 35 C CB -1.334 26.534 27.740 0.213 0.000 1.860 35 C HN 0.846 nan 8.230 nan 0.000 0.589 36 G N 0.200 109.058 108.800 0.097 0.000 2.570 36 G HA2 0.378 4.337 3.960 -0.000 0.000 0.686 36 G HA3 0.378 4.337 3.960 -0.000 0.000 0.686 36 G C -0.521 173.980 174.900 -0.665 0.000 1.257 36 G CA -0.510 44.534 45.100 -0.093 0.000 0.846 36 G HN 0.743 nan 8.290 nan 0.000 0.627 37 A N -0.357 121.808 122.820 -1.092 0.000 2.407 37 A HA 0.655 4.975 4.320 -0.000 0.000 0.248 37 A C 1.533 179.085 177.584 -0.055 0.000 1.082 37 A CA 0.357 51.991 52.037 -0.671 0.000 0.785 37 A CB 0.320 18.986 19.000 -0.557 0.000 1.020 37 A HN 1.339 nan 8.150 nan 0.000 0.489 38 L N 0.705 121.947 121.223 0.033 0.000 2.529 38 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 38 L C 1.173 178.138 176.870 0.159 0.000 1.113 38 L CA 0.498 55.420 54.840 0.137 0.000 0.861 38 L CB -0.464 41.656 42.059 0.101 0.000 1.012 38 L HN 0.910 nan 8.230 nan 0.000 0.461 39 R N -2.286 118.170 120.500 -0.075 0.000 2.734 39 R HA 0.234 4.574 4.340 -0.000 0.000 0.271 39 R C -1.290 174.511 176.300 -0.831 0.000 1.021 39 R CA -0.843 55.049 56.100 -0.347 0.000 0.893 39 R CB 0.703 30.940 30.300 -0.105 0.000 1.244 39 R HN -0.185 nan 8.270 nan 0.000 0.464 40 Y N 1.832 121.513 120.300 -1.031 0.000 2.537 40 Y HA 0.175 4.725 4.550 0.000 0.000 0.339 40 Y C -0.756 174.975 175.900 -0.282 0.000 1.066 40 Y CA 0.652 58.340 58.100 -0.687 0.000 1.357 40 Y CB 0.745 38.984 38.460 -0.369 0.000 1.175 40 Y HN 0.651 nan 8.280 nan 0.000 0.525 41 D N 5.253 125.287 120.400 -0.610 0.000 2.421 41 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 41 D C 0.430 176.394 176.300 -0.561 0.000 1.238 41 D CA 0.018 53.784 54.000 -0.391 0.000 0.919 41 D CB 1.417 42.117 40.800 -0.166 0.000 1.152 41 D HN 0.714 nan 8.370 nan 0.000 0.552 42 A N 3.432 125.877 122.820 -0.624 0.000 2.084 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 42 A C 1.158 178.261 177.584 -0.803 0.000 1.161 42 A CA 1.311 52.924 52.037 -0.707 0.000 0.653 42 A CB 0.059 18.922 19.000 -0.228 0.000 0.802 42 A HN 0.554 nan 8.150 nan 0.000 0.457 43 D N -0.194 119.977 120.400 -0.383 0.000 2.395 43 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 43 D C -0.232 176.051 176.300 -0.029 0.000 1.110 43 D CA 0.056 53.932 54.000 -0.207 0.000 0.835 43 D CB 0.008 40.740 40.800 -0.114 0.000 0.965 43 D HN 0.656 nan 8.370 nan 0.000 0.505 44 D N 0.373 120.818 120.400 0.075 0.000 2.377 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 44 D C -0.146 176.307 176.300 0.255 0.000 1.196 44 D CA -0.013 54.091 54.000 0.174 0.000 0.962 44 D CB 0.978 41.906 40.800 0.214 0.000 1.127 44 D HN -0.294 nan 8.370 nan 0.000 0.471 45 D N -0.568 119.924 120.400 0.154 0.000 2.492 45 D HA 0.077 4.717 4.640 -0.000 0.000 0.248 45 D C 0.402 176.698 176.300 -0.006 0.000 1.101 45 D CA -0.481 53.528 54.000 0.015 0.000 0.840 45 D CB 1.065 41.788 40.800 -0.128 0.000 1.209 45 D HN 0.540 nan 8.370 nan 0.000 0.524 46 Y N 1.729 122.090 120.300 0.101 0.000 2.352 46 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 46 Y C -1.199 174.748 175.900 0.078 0.000 1.136 46 Y CA 0.584 58.788 58.100 0.174 0.000 1.227 46 Y CB -1.786 36.724 38.460 0.083 0.000 0.991 46 Y HN 0.245 nan 8.280 nan 0.000 0.545 47 P HA -0.219 nan 4.420 nan 0.000 0.216 47 P C 1.802 179.035 177.300 -0.112 0.000 1.153 47 P CA 2.748 65.741 63.100 -0.179 0.000 0.858 47 P CB -0.180 31.325 31.700 -0.325 0.000 0.789 48 A N -1.337 121.321 122.820 -0.270 0.000 1.908 48 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 48 A C 2.005 179.455 177.584 -0.223 0.000 1.181 48 A CA 1.581 53.433 52.037 -0.308 0.000 0.627 48 A CB -1.848 16.866 19.000 -0.477 0.000 0.818 48 A HN 0.151 nan 8.150 nan 0.000 0.445 49 F N -0.528 119.443 119.950 0.035 0.000 2.206 49 F HA -0.184 4.343 4.527 0.000 0.000 0.298 49 F C 2.630 178.468 175.800 0.064 0.000 1.090 49 F CA 0.898 58.931 58.000 0.056 0.000 1.323 49 F CB -0.628 38.417 39.000 0.075 0.000 1.028 49 F HN 0.237 nan 8.300 nan 0.000 0.492 50 C N 0.318 119.770 119.300 0.254 0.000 2.466 50 C HA -0.071 4.389 4.460 -0.000 0.000 0.278 50 C C 2.717 177.768 174.990 0.102 0.000 1.288 50 C CA 0.332 59.456 59.018 0.177 0.000 1.722 50 C CB -1.033 26.829 27.740 0.203 0.000 2.017 50 C HN 0.421 nan 8.230 nan 0.000 0.488 51 I N 1.700 122.309 120.570 0.064 0.000 2.286 51 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 51 I C 2.760 178.883 176.117 0.009 0.000 1.115 51 I CA 1.518 62.831 61.300 0.022 0.000 1.392 51 I CB -0.502 37.491 38.000 -0.010 0.000 1.065 51 I HN 0.278 nan 8.210 nan 0.000 0.418 52 A N 0.797 123.631 122.820 0.023 0.000 1.858 52 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 52 A C 2.564 180.147 177.584 -0.002 0.000 1.190 52 A CA 1.947 53.994 52.037 0.016 0.000 0.617 52 A CB -0.988 18.052 19.000 0.065 0.000 0.827 52 A HN 0.411 nan 8.150 nan 0.000 0.443 53 A N -0.273 122.582 122.820 0.058 0.000 1.908 53 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 53 A C 2.503 180.081 177.584 -0.010 0.000 1.181 53 A CA 2.331 54.405 52.037 0.062 0.000 0.627 53 A CB -1.009 18.073 19.000 0.137 0.000 0.818 53 A HN 1.088 nan 8.150 nan 0.000 0.445 54 A N -1.387 121.438 122.820 0.008 0.000 1.929 54 A HA -0.007 4.312 4.320 -0.000 0.000 0.216 54 A C 2.285 179.839 177.584 -0.051 0.000 1.176 54 A CA 2.092 54.128 52.037 -0.002 0.000 0.628 54 A CB -1.141 17.871 19.000 0.020 0.000 0.816 54 A HN 0.416 nan 8.150 nan 0.000 0.444 55 T N -0.178 114.337 114.554 -0.066 0.000 2.708 55 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 55 T C 2.075 176.683 174.700 -0.155 0.000 1.037 55 T CA 1.659 63.709 62.100 -0.084 0.000 1.146 55 T CB -0.223 68.605 68.868 -0.067 0.000 0.865 55 T HN 0.501 nan 8.240 nan 0.000 0.435 56 R N 0.379 120.713 120.500 -0.276 0.000 2.092 56 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 56 R C 2.750 178.693 176.300 -0.594 0.000 1.119 56 R CA 1.434 57.218 56.100 -0.527 0.000 0.970 56 R CB -0.532 29.245 30.300 -0.870 0.000 0.864 56 R HN 0.307 nan 8.270 nan 0.000 0.440 57 T N 0.663 114.968 114.554 -0.416 0.000 2.708 57 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 57 T C 1.969 176.656 174.700 -0.021 0.000 1.037 57 T CA 1.287 63.345 62.100 -0.070 0.000 1.146 57 T CB -0.141 68.778 68.868 0.086 0.000 0.865 57 T HN -0.010 nan 8.240 nan 0.000 0.435 58 V N 1.612 121.497 119.914 -0.048 0.000 2.407 58 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 58 V C 2.715 178.792 176.094 -0.027 0.000 1.055 58 V CA 1.580 63.864 62.300 -0.027 0.000 1.049 58 V CB -0.971 30.835 31.823 -0.028 0.000 0.662 58 V HN 0.527 nan 8.190 nan 0.000 0.455 59 A N -0.704 122.083 122.820 -0.054 0.000 2.206 59 A HA -0.036 4.284 4.320 -0.000 0.000 0.211 59 A C 1.148 178.727 177.584 -0.008 0.000 1.158 59 A CA 1.024 53.038 52.037 -0.038 0.000 0.761 59 A CB -0.194 18.771 19.000 -0.058 0.000 0.801 59 A HN 0.505 nan 8.150 nan 0.000 0.473 60 D N -0.079 120.329 120.400 0.014 0.000 2.502 60 D HA 0.326 4.966 4.640 -0.000 0.000 0.301 60 D C -3.033 173.319 176.300 0.086 0.000 1.202 60 D CA -2.349 51.699 54.000 0.079 0.000 0.878 60 D CB 0.656 41.565 40.800 0.181 0.000 1.062 60 D HN -0.001 nan 8.370 nan 0.000 0.499 61 P HA 0.262 nan 4.420 nan 0.000 0.264 61 P C 1.004 178.335 177.300 0.052 0.000 1.193 61 P CA 0.580 63.706 63.100 0.043 0.000 0.763 61 P CB 1.031 32.749 31.700 0.031 0.000 0.810 62 G N 1.613 110.441 108.800 0.046 0.000 2.232 62 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 62 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 62 G C 0.403 175.330 174.900 0.046 0.000 0.996 62 G CA 0.235 45.361 45.100 0.043 0.000 0.626 62 G HN 0.812 nan 8.290 nan 0.000 0.509 63 S N 0.149 115.899 115.700 0.085 0.000 2.669 63 S HA 0.857 5.327 4.470 -0.000 0.000 0.270 63 S C 0.164 174.828 174.600 0.106 0.000 1.225 63 S CA -0.407 57.860 58.200 0.112 0.000 0.991 63 S CB 1.925 65.285 63.200 0.266 0.000 0.987 63 S HN 0.772 nan 8.310 nan 0.000 0.552 64 L N -0.287 121.007 121.223 0.118 0.000 2.283 64 L HA 0.856 5.196 4.340 -0.000 0.000 0.259 64 L C 0.335 177.371 176.870 0.277 0.000 1.027 64 L CA -0.965 53.971 54.840 0.160 0.000 0.828 64 L CB 2.305 44.376 42.059 0.020 0.000 1.380 64 L HN 0.949 nan 8.230 nan 0.000 0.425 65 G N 0.451 109.458 108.800 0.344 0.000 2.659 65 G HA2 0.774 4.734 3.960 -0.000 0.000 0.296 65 G HA3 0.774 4.734 3.960 -0.000 0.000 0.296 65 G C -1.619 173.391 174.900 0.183 0.000 1.369 65 G CA -0.377 44.887 45.100 0.273 0.000 0.937 65 G HN 0.373 nan 8.290 nan 0.000 0.485 66 I N 1.036 121.666 120.570 0.099 0.000 2.499 66 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 66 I C -0.253 175.863 176.117 -0.001 0.000 1.048 66 I CA -1.241 60.046 61.300 -0.022 0.000 1.062 66 I CB 2.269 40.253 38.000 -0.027 0.000 1.238 66 I HN 0.421 nan 8.210 nan 0.000 0.426 67 V N 5.025 124.920 119.914 -0.032 0.000 2.513 67 V HA 0.652 4.771 4.120 -0.000 0.000 0.299 67 V C -0.915 175.155 176.094 -0.039 0.000 1.035 67 V CA -0.609 61.687 62.300 -0.007 0.000 0.889 67 V CB 2.010 33.845 31.823 0.019 0.000 0.988 67 V HN 0.435 nan 8.190 nan 0.000 0.440 68 L N 4.632 125.836 121.223 -0.032 0.000 2.362 68 L HA 0.983 5.323 4.340 -0.000 0.000 0.275 68 L C 0.544 177.374 176.870 -0.066 0.000 0.998 68 L CA 0.353 55.165 54.840 -0.046 0.000 0.820 68 L CB 1.104 43.141 42.059 -0.036 0.000 1.270 68 L HN 1.091 nan 8.230 nan 0.000 0.415 69 G N 0.861 109.608 108.800 -0.089 0.000 3.058 69 G HA2 0.523 4.483 3.960 -0.000 0.000 0.282 69 G HA3 0.523 4.483 3.960 -0.000 0.000 0.282 69 G C 0.486 175.331 174.900 -0.091 0.000 1.248 69 G CA 0.206 45.232 45.100 -0.125 0.000 0.822 69 G HN 0.624 nan 8.290 nan 0.000 0.579 70 G N -0.114 108.626 108.800 -0.100 0.000 2.454 70 G HA2 0.056 4.016 3.960 -0.000 0.000 0.214 70 G HA3 0.056 4.016 3.960 -0.000 0.000 0.214 70 G C 1.980 176.828 174.900 -0.087 0.000 1.217 70 G CA 2.366 47.426 45.100 -0.067 0.000 0.799 70 G HN 1.303 nan 8.290 nan 0.000 0.538 71 S N -1.031 114.608 115.700 -0.102 0.000 2.486 71 S HA 0.360 4.830 4.470 -0.000 0.000 0.220 71 S C 1.979 176.522 174.600 -0.094 0.000 1.011 71 S CA 1.091 59.229 58.200 -0.105 0.000 0.921 71 S CB 0.202 63.342 63.200 -0.101 0.000 0.785 71 S HN 1.650 nan 8.310 nan 0.000 0.517 72 G N 1.838 110.565 108.800 -0.121 0.000 2.179 72 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 72 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 72 G C 0.902 175.725 174.900 -0.129 0.000 0.977 72 G CA 0.453 45.482 45.100 -0.119 0.000 0.641 72 G HN 0.465 nan 8.290 nan 0.000 0.533 73 N N 0.830 119.452 118.700 -0.130 0.000 2.173 73 N HA -0.036 4.703 4.740 -0.000 0.000 0.184 73 N C 2.456 177.893 175.510 -0.122 0.000 1.025 73 N CA 1.799 54.789 53.050 -0.100 0.000 0.852 73 N CB -0.851 37.590 38.487 -0.076 0.000 0.998 73 N HN 0.507 nan 8.380 nan 0.000 0.427 74 G N 1.066 109.739 108.800 -0.213 0.000 2.469 74 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 74 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 74 G C 1.504 176.233 174.900 -0.284 0.000 1.150 74 G CA 0.943 45.888 45.100 -0.259 0.000 0.763 74 G HN 0.317 nan 8.290 nan 0.000 0.561 75 E N 0.488 120.431 120.200 -0.428 0.000 2.072 75 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 75 E C 2.637 179.216 176.600 -0.034 0.000 0.985 75 E CA 1.568 57.844 56.400 -0.205 0.000 0.801 75 E CB -0.289 29.290 29.700 -0.202 0.000 0.750 75 E HN 0.719 nan 8.360 nan 0.000 0.452 76 Q N 0.544 120.313 119.800 -0.052 0.000 2.119 76 Q HA -0.075 4.264 4.340 -0.000 0.000 0.201 76 Q C 1.925 177.935 176.000 0.016 0.000 0.972 76 Q CA 1.390 57.184 55.803 -0.014 0.000 0.847 76 Q CB -0.558 28.166 28.738 -0.022 0.000 0.903 76 Q HN 0.300 nan 8.270 nan 0.000 0.433 77 I N 1.175 121.757 120.570 0.021 0.000 2.226 77 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 77 I C 2.470 178.630 176.117 0.072 0.000 1.100 77 I CA 1.139 62.466 61.300 0.045 0.000 1.374 77 I CB -0.547 37.483 38.000 0.050 0.000 1.057 77 I HN 0.417 nan 8.210 nan 0.000 0.413 78 A N 0.704 123.593 122.820 0.115 0.000 1.877 78 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 78 A C 2.547 180.179 177.584 0.080 0.000 1.186 78 A CA 1.927 54.039 52.037 0.125 0.000 0.620 78 A CB -0.950 18.184 19.000 0.224 0.000 0.822 78 A HN 0.425 nan 8.150 nan 0.000 0.443 79 A N 0.047 122.910 122.820 0.072 0.000 1.933 79 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 79 A C 1.859 179.467 177.584 0.040 0.000 1.175 79 A CA 1.706 53.773 52.037 0.051 0.000 0.628 79 A CB -0.620 18.405 19.000 0.042 0.000 0.814 79 A HN 0.539 nan 8.150 nan 0.000 0.444 80 N N -0.162 118.563 118.700 0.041 0.000 2.453 80 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 80 N C 1.127 176.665 175.510 0.047 0.000 1.041 80 N CA 0.691 53.766 53.050 0.041 0.000 0.900 80 N CB -0.072 38.439 38.487 0.040 0.000 0.961 80 N HN 0.328 nan 8.380 nan 0.000 0.443 81 K N 0.473 120.901 120.400 0.046 0.000 2.365 81 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 81 K C 0.283 176.905 176.600 0.036 0.000 1.045 81 K CA 0.021 56.335 56.287 0.045 0.000 0.962 81 K CB -0.142 32.381 32.500 0.039 0.000 0.759 81 K HN -0.018 nan 8.250 nan 0.000 0.469 82 V N 4.341 124.272 119.914 0.028 0.000 2.521 82 V HA 0.050 4.169 4.120 -0.000 0.000 0.286 82 V C -2.220 173.883 176.094 0.015 0.000 1.034 82 V CA -1.525 60.783 62.300 0.014 0.000 1.045 82 V CB 0.475 32.301 31.823 0.006 0.000 0.974 82 V HN 0.036 nan 8.190 nan 0.000 0.480 83 P HA 0.187 nan 4.420 nan 0.000 0.264 83 P C 0.984 178.283 177.300 -0.003 0.000 1.193 83 P CA 1.361 64.462 63.100 0.001 0.000 0.763 83 P CB 0.539 32.230 31.700 -0.016 0.000 0.810 84 G N 1.821 110.622 108.800 0.002 0.000 2.199 84 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 84 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 84 G C 0.389 175.286 174.900 -0.005 0.000 0.982 84 G CA 0.045 45.143 45.100 -0.004 0.000 0.632 84 G HN 0.866 nan 8.290 nan 0.000 0.529 85 A N 0.110 122.933 122.820 0.005 0.000 2.310 85 A HA 0.829 5.149 4.320 -0.000 0.000 0.299 85 A C 0.476 178.067 177.584 0.012 0.000 1.147 85 A CA -0.193 51.849 52.037 0.008 0.000 0.818 85 A CB 0.535 19.544 19.000 0.015 0.000 1.096 85 A HN 0.482 nan 8.150 nan 0.000 0.495 86 R N 1.206 121.711 120.500 0.007 0.000 2.468 86 R HA 0.395 4.735 4.340 -0.000 0.000 0.302 86 R C -1.557 174.755 176.300 0.019 0.000 1.041 86 R CA -0.228 55.876 56.100 0.007 0.000 0.899 86 R CB 1.526 31.812 30.300 -0.022 0.000 1.167 86 R HN 0.635 nan 8.270 nan 0.000 0.483 87 C N 3.556 122.867 119.300 0.018 0.000 2.291 87 C HA 0.703 5.163 4.460 -0.000 0.000 0.322 87 C C 0.617 175.606 174.990 -0.002 0.000 1.205 87 C CA -0.295 58.727 59.018 0.007 0.000 1.495 87 C CB -0.284 27.459 27.740 0.005 0.000 2.127 87 C HN 0.920 nan 8.230 nan 0.000 0.452 88 A N 4.891 127.703 122.820 -0.013 0.000 2.304 88 A HA 0.642 4.962 4.320 -0.000 0.000 0.271 88 A C -0.594 176.975 177.584 -0.025 0.000 1.091 88 A CA -0.477 51.556 52.037 -0.007 0.000 0.812 88 A CB 0.413 19.413 19.000 0.000 0.000 1.056 88 A HN 0.998 nan 8.150 nan 0.000 0.489 89 L N 1.776 123.015 121.223 0.027 0.000 2.255 89 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 89 L C 0.372 177.309 176.870 0.111 0.000 1.046 89 L CA 0.193 55.068 54.840 0.058 0.000 0.816 89 L CB 0.747 42.863 42.059 0.094 0.000 1.197 89 L HN 0.697 nan 8.230 nan 0.000 0.427 90 A N 6.668 129.504 122.820 0.027 0.000 2.260 90 A HA 0.430 4.750 4.320 -0.000 0.000 0.312 90 A C 0.096 177.743 177.584 0.106 0.000 1.321 90 A CA -0.578 51.443 52.037 -0.027 0.000 0.928 90 A CB -0.051 18.859 19.000 -0.149 0.000 1.158 90 A HN 0.941 nan 8.150 nan 0.000 0.542 91 W N 2.517 123.812 121.300 -0.009 0.000 2.846 91 W HA 0.415 5.075 4.660 -0.000 0.000 0.391 91 W C -0.237 176.239 176.519 -0.072 0.000 1.011 91 W CA 0.245 57.630 57.345 0.067 0.000 1.832 91 W CB -1.106 28.434 29.460 0.134 0.000 1.151 91 W HN 0.881 nan 8.180 nan 0.000 0.582 92 S N -1.642 113.801 115.700 -0.427 0.000 2.615 92 S HA 0.313 4.783 4.470 -0.000 0.000 0.268 92 S C 0.107 174.496 174.600 -0.352 0.000 1.146 92 S CA -0.396 57.538 58.200 -0.444 0.000 0.818 92 S CB 2.172 64.963 63.200 -0.682 0.000 1.111 92 S HN -0.203 nan 8.310 nan 0.000 0.465 93 V N 1.582 121.342 119.914 -0.257 0.000 2.343 93 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 93 V C 2.902 178.881 176.094 -0.192 0.000 1.051 93 V CA 2.527 64.719 62.300 -0.180 0.000 1.036 93 V CB -0.947 30.800 31.823 -0.126 0.000 0.654 93 V HN 0.965 nan 8.190 nan 0.000 0.451 94 Q N 0.172 119.822 119.800 -0.249 0.000 2.084 94 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 94 Q C 2.311 178.150 176.000 -0.268 0.000 0.978 94 Q CA 2.488 58.148 55.803 -0.238 0.000 0.844 94 Q CB -0.182 28.407 28.738 -0.249 0.000 0.898 94 Q HN 0.822 nan 8.270 nan 0.000 0.426 95 T N -1.933 112.384 114.554 -0.395 0.000 2.904 95 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 95 T C 1.889 176.474 174.700 -0.192 0.000 1.059 95 T CA 0.845 62.740 62.100 -0.342 0.000 1.137 95 T CB -0.346 68.191 68.868 -0.552 0.000 0.879 95 T HN 0.341 nan 8.240 nan 0.000 0.467 96 A N 1.973 124.692 122.820 -0.168 0.000 1.902 96 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 96 A C 2.797 180.407 177.584 0.043 0.000 1.181 96 A CA 1.839 53.858 52.037 -0.031 0.000 0.623 96 A CB -1.375 17.614 19.000 -0.018 0.000 0.818 96 A HN 0.705 nan 8.150 nan 0.000 0.443 97 A N -0.313 122.486 122.820 -0.035 0.000 1.873 97 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 97 A C 2.149 179.700 177.584 -0.056 0.000 1.186 97 A CA 1.404 53.423 52.037 -0.030 0.000 0.616 97 A CB -0.627 18.336 19.000 -0.061 0.000 0.823 97 A HN 0.454 nan 8.150 nan 0.000 0.442 98 L N -0.633 120.506 121.223 -0.139 0.000 2.131 98 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 98 L C 3.059 179.855 176.870 -0.123 0.000 1.092 98 L CA 0.885 55.570 54.840 -0.259 0.000 0.759 98 L CB -0.530 41.327 42.059 -0.337 0.000 0.903 98 L HN 0.457 nan 8.230 nan 0.000 0.435 99 A N -0.064 122.739 122.820 -0.029 0.000 1.908 99 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 99 A C 2.401 180.040 177.584 0.092 0.000 1.181 99 A CA 1.379 53.444 52.037 0.047 0.000 0.627 99 A CB -0.326 18.728 19.000 0.090 0.000 0.818 99 A HN 0.256 nan 8.150 nan 0.000 0.445 100 R N -0.212 120.356 120.500 0.113 0.000 2.062 100 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 100 R C 1.985 178.423 176.300 0.230 0.000 1.128 100 R CA 1.503 57.673 56.100 0.116 0.000 0.960 100 R CB -0.870 29.459 30.300 0.047 0.000 0.855 100 R HN 0.733 nan 8.270 nan 0.000 0.432 101 E N -0.394 119.910 120.200 0.172 0.000 2.077 101 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 101 E C 1.913 178.726 176.600 0.355 0.000 0.989 101 E CA 1.129 57.677 56.400 0.247 0.000 0.800 101 E CB -0.034 29.747 29.700 0.135 0.000 0.746 101 E HN 0.600 nan 8.360 nan 0.000 0.452 102 H N -0.919 118.114 119.070 -0.061 0.000 2.439 102 H HA 0.159 4.715 4.556 -0.000 0.000 0.299 102 H C 1.467 176.708 175.328 -0.145 0.000 1.033 102 H CA 0.182 55.936 56.048 -0.490 0.000 1.348 102 H CB 0.494 30.014 29.762 -0.404 0.000 1.449 102 H HN 0.036 nan 8.280 nan 0.000 0.544 103 N N 0.970 119.719 118.700 0.082 0.000 2.325 103 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 103 N C 0.246 175.626 175.510 -0.217 0.000 1.088 103 N CA 0.171 53.210 53.050 -0.017 0.000 0.879 103 N CB 0.142 38.635 38.487 0.011 0.000 0.983 103 N HN 0.238 nan 8.380 nan 0.000 0.471 104 N N 1.205 119.714 118.700 -0.319 0.000 2.708 104 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 104 N C -0.674 174.661 175.510 -0.292 0.000 1.017 104 N CA 0.564 53.248 53.050 -0.610 0.000 0.742 104 N CB -1.217 36.264 38.487 -1.676 0.000 0.943 104 N HN 0.339 nan 8.380 nan 0.000 0.539 105 A N 0.506 123.279 122.820 -0.078 0.000 2.491 105 A HA 0.172 4.492 4.320 -0.000 0.000 0.261 105 A C 1.219 178.868 177.584 0.109 0.000 1.101 105 A CA 0.117 52.170 52.037 0.027 0.000 0.772 105 A CB 0.280 19.338 19.000 0.096 0.000 1.043 105 A HN 0.542 nan 8.150 nan 0.000 0.501 106 Q N 1.527 121.371 119.800 0.074 0.000 2.378 106 Q HA 0.206 4.546 4.340 -0.000 0.000 0.205 106 Q C -0.436 175.755 176.000 0.319 0.000 0.954 106 Q CA 0.888 56.770 55.803 0.132 0.000 0.901 106 Q CB -0.177 28.600 28.738 0.064 0.000 0.981 106 Q HN 0.710 nan 8.270 nan 0.000 0.483 107 L N 0.249 121.619 121.223 0.245 0.000 2.354 107 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 107 L C -0.684 176.116 176.870 -0.116 0.000 1.008 107 L CA -1.062 53.859 54.840 0.135 0.000 0.819 107 L CB 2.006 44.101 42.059 0.061 0.000 1.339 107 L HN 0.041 nan 8.230 nan 0.000 0.420 108 I N -1.571 118.718 120.570 -0.467 0.000 2.689 108 I HA 0.927 5.096 4.170 -0.000 0.000 0.299 108 I C 0.059 176.016 176.117 -0.268 0.000 1.059 108 I CA -0.731 60.296 61.300 -0.455 0.000 1.055 108 I CB 2.082 39.609 38.000 -0.788 0.000 1.243 108 I HN 0.530 nan 8.210 nan 0.000 0.425 109 G N 4.842 113.548 108.800 -0.157 0.000 2.389 109 G HA2 0.749 4.709 3.960 -0.000 0.000 0.317 109 G HA3 0.749 4.709 3.960 -0.000 0.000 0.317 109 G C -0.860 173.994 174.900 -0.077 0.000 1.137 109 G CA -0.718 44.322 45.100 -0.101 0.000 0.870 109 G HN 0.615 nan 8.290 nan 0.000 0.496 110 I N 0.790 121.330 120.570 -0.050 0.000 2.533 110 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 110 I C 0.517 176.645 176.117 0.018 0.000 1.056 110 I CA -0.998 60.313 61.300 0.019 0.000 1.057 110 I CB 2.549 40.555 38.000 0.010 0.000 1.240 110 I HN 0.583 nan 8.210 nan 0.000 0.423 111 G N 3.442 112.266 108.800 0.040 0.000 2.448 111 G HA2 0.345 4.305 3.960 -0.000 0.000 0.309 111 G HA3 0.345 4.305 3.960 -0.000 0.000 0.309 111 G C 0.961 175.825 174.900 -0.060 0.000 1.027 111 G CA -0.124 44.947 45.100 -0.049 0.000 1.104 111 G HN 0.937 nan 8.290 nan 0.000 0.428 112 G N 2.420 111.204 108.800 -0.026 0.000 2.450 112 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 112 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 112 G C 1.714 176.587 174.900 -0.044 0.000 1.130 112 G CA 0.270 45.367 45.100 -0.006 0.000 0.760 112 G HN 0.618 nan 8.290 nan 0.000 0.557 113 R N -0.560 119.897 120.500 -0.071 0.000 2.280 113 R HA 0.144 4.484 4.340 -0.000 0.000 0.207 113 R C 1.985 178.202 176.300 -0.138 0.000 1.043 113 R CA 0.522 56.577 56.100 -0.074 0.000 1.006 113 R CB -0.063 30.204 30.300 -0.054 0.000 0.885 113 R HN 0.298 nan 8.270 nan 0.000 0.467 114 M N -0.336 119.097 119.600 -0.280 0.000 2.509 114 M HA 0.106 4.586 4.480 -0.000 0.000 0.250 114 M C 0.014 176.005 176.300 -0.516 0.000 1.132 114 M CA 0.921 55.948 55.300 -0.455 0.000 1.080 114 M CB 0.001 32.200 32.600 -0.669 0.000 1.408 114 M HN 0.031 nan 8.290 nan 0.000 0.484 115 H N -0.728 118.349 119.070 0.012 0.000 2.928 115 H HA 0.385 4.941 4.556 -0.000 0.000 0.371 115 H C 0.032 175.358 175.328 -0.002 0.000 1.186 115 H CA -0.800 55.255 56.048 0.011 0.000 1.134 115 H CB 0.726 30.494 29.762 0.011 0.000 1.824 115 H HN 0.021 nan 8.280 nan 0.000 0.554 116 T N -1.819 112.812 114.554 0.128 0.000 2.766 116 T HA 0.129 4.479 4.350 -0.000 0.000 0.295 116 T C 1.602 176.329 174.700 0.046 0.000 1.024 116 T CA -0.528 61.607 62.100 0.059 0.000 1.018 116 T CB 0.444 69.333 68.868 0.035 0.000 1.002 116 T HN 0.262 nan 8.240 nan 0.000 0.532 117 V N 1.668 121.588 119.914 0.010 0.000 2.343 117 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 117 V C 3.130 179.194 176.094 -0.050 0.000 1.051 117 V CA 2.179 64.468 62.300 -0.018 0.000 1.036 117 V CB -1.774 30.033 31.823 -0.026 0.000 0.654 117 V HN 1.082 nan 8.190 nan 0.000 0.451 118 A N -0.270 122.524 122.820 -0.043 0.000 1.902 118 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 118 A C 2.191 179.730 177.584 -0.075 0.000 1.181 118 A CA 2.026 54.025 52.037 -0.064 0.000 0.623 118 A CB -0.498 18.480 19.000 -0.037 0.000 0.818 118 A HN 0.618 nan 8.150 nan 0.000 0.443 119 E N -0.421 119.750 120.200 -0.048 0.000 2.077 119 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 119 E C 2.285 178.796 176.600 -0.148 0.000 0.989 119 E CA 0.970 57.322 56.400 -0.080 0.000 0.800 119 E CB -0.256 29.429 29.700 -0.025 0.000 0.746 119 E HN 0.629 nan 8.360 nan 0.000 0.452 120 A N 0.845 123.609 122.820 -0.095 0.000 1.930 120 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 120 A C 2.131 179.635 177.584 -0.134 0.000 1.175 120 A CA 0.878 52.855 52.037 -0.101 0.000 0.627 120 A CB -0.492 18.504 19.000 -0.006 0.000 0.815 120 A HN 0.135 nan 8.150 nan 0.000 0.443 121 L N -0.847 120.270 121.223 -0.177 0.000 2.141 121 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 121 L C 3.022 179.767 176.870 -0.207 0.000 1.094 121 L CA 0.879 55.537 54.840 -0.302 0.000 0.763 121 L CB -0.534 41.202 42.059 -0.539 0.000 0.908 121 L HN 0.443 nan 8.230 nan 0.000 0.437 122 A N 0.435 123.168 122.820 -0.145 0.000 1.930 122 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 122 A C 2.208 179.743 177.584 -0.082 0.000 1.175 122 A CA 1.257 53.240 52.037 -0.090 0.000 0.627 122 A CB -0.527 18.420 19.000 -0.089 0.000 0.815 122 A HN 0.315 nan 8.150 nan 0.000 0.443 123 I N -0.426 120.071 120.570 -0.122 0.000 2.179 123 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 123 I C 2.345 178.442 176.117 -0.033 0.000 1.088 123 I CA 1.187 62.417 61.300 -0.116 0.000 1.357 123 I CB -0.287 37.599 38.000 -0.189 0.000 1.051 123 I HN 0.155 nan 8.210 nan 0.000 0.409 124 V N 0.710 120.609 119.914 -0.026 0.000 2.343 124 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 124 V C 2.071 178.219 176.094 0.089 0.000 1.051 124 V CA 1.998 64.330 62.300 0.053 0.000 1.036 124 V CB -0.694 31.149 31.823 0.033 0.000 0.654 124 V HN 0.407 nan 8.190 nan 0.000 0.451 125 D N 0.540 120.979 120.400 0.065 0.000 2.123 125 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 125 D C 2.242 178.570 176.300 0.047 0.000 0.992 125 D CA 1.734 55.779 54.000 0.076 0.000 0.833 125 D CB -0.401 40.456 40.800 0.095 0.000 0.954 125 D HN 0.446 nan 8.370 nan 0.000 0.455 126 A N 0.363 123.206 122.820 0.038 0.000 1.902 126 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 126 A C 2.095 179.719 177.584 0.067 0.000 1.181 126 A CA 1.050 53.105 52.037 0.029 0.000 0.623 126 A CB -0.920 18.079 19.000 -0.003 0.000 0.818 126 A HN 0.250 nan 8.150 nan 0.000 0.443 127 F N 1.083 120.998 119.950 -0.058 0.000 2.146 127 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 127 F C 2.144 177.919 175.800 -0.041 0.000 1.096 127 F CA 1.968 59.938 58.000 -0.051 0.000 1.275 127 F CB -0.216 38.749 39.000 -0.058 0.000 1.008 127 F HN 0.119 nan 8.300 nan 0.000 0.480 128 V N -2.018 117.794 119.914 -0.169 0.000 3.541 128 V HA 0.052 4.172 4.120 -0.000 0.000 0.267 128 V C 1.581 177.598 176.094 -0.129 0.000 1.213 128 V CA 1.595 63.724 62.300 -0.284 0.000 1.149 128 V CB -1.275 30.331 31.823 -0.361 0.000 0.822 128 V HN 0.518 nan 8.190 nan 0.000 0.462 129 T N -4.007 110.509 114.554 -0.064 0.000 2.985 129 T HA 0.169 4.519 4.350 -0.000 0.000 0.254 129 T C 0.810 175.498 174.700 -0.021 0.000 1.021 129 T CA 0.450 62.547 62.100 -0.006 0.000 0.957 129 T CB -0.175 68.711 68.868 0.030 0.000 1.047 129 T HN 0.391 nan 8.240 nan 0.000 0.511 130 T N 5.667 120.196 114.554 -0.041 0.000 2.761 130 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 130 T C -2.532 172.165 174.700 -0.004 0.000 0.934 130 T CA -0.959 61.131 62.100 -0.017 0.000 1.091 130 T CB 1.137 70.001 68.868 -0.008 0.000 0.896 130 T HN 0.278 nan 8.240 nan 0.000 0.515 131 P HA 0.069 nan 4.420 nan 0.000 0.278 131 P C -0.163 177.225 177.300 0.147 0.000 1.238 131 P CA -0.837 62.301 63.100 0.063 0.000 0.794 131 P CB 0.788 32.507 31.700 0.032 0.000 0.955 132 W N 3.724 125.012 121.300 -0.019 0.000 2.322 132 W HA 0.009 4.669 4.660 -0.000 0.000 0.328 132 W C 0.857 177.395 176.519 0.032 0.000 1.395 132 W CA -0.029 57.320 57.345 0.007 0.000 1.267 132 W CB 0.611 30.074 29.460 0.005 0.000 1.259 132 W HN 0.511 nan 8.180 nan 0.000 0.560 133 S N 4.316 119.817 115.700 -0.333 0.000 2.428 133 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 133 S C 1.007 175.116 174.600 -0.818 0.000 1.014 133 S CA 1.351 59.284 58.200 -0.444 0.000 0.957 133 S CB -0.198 62.907 63.200 -0.159 0.000 0.784 133 S HN 0.738 nan 8.310 nan 0.000 0.499 134 K N 0.045 119.344 120.400 -1.835 0.000 3.407 134 K HA -0.152 4.168 4.320 -0.000 0.000 0.312 134 K C 0.267 176.532 176.600 -0.557 0.000 1.302 134 K CA 0.393 55.922 56.287 -1.263 0.000 0.931 134 K CB -2.731 29.389 32.500 -0.634 0.000 1.257 134 K HN 0.658 nan 8.250 nan 0.000 0.454 135 A N 1.552 124.099 122.820 -0.454 0.000 2.498 135 A HA 0.026 4.346 4.320 -0.000 0.000 0.239 135 A C 1.516 179.016 177.584 -0.140 0.000 1.068 135 A CA 0.555 52.456 52.037 -0.227 0.000 0.766 135 A CB 0.600 19.466 19.000 -0.223 0.000 1.003 135 A HN 0.401 nan 8.150 nan 0.000 0.497 136 Q N 1.482 121.211 119.800 -0.118 0.000 2.096 136 Q HA -0.283 4.056 4.340 -0.000 0.000 0.208 136 Q C 2.140 178.114 176.000 -0.044 0.000 0.993 136 Q CA 2.553 58.322 55.803 -0.058 0.000 0.862 136 Q CB -0.166 28.534 28.738 -0.063 0.000 0.915 136 Q HN 0.892 nan 8.270 nan 0.000 0.416 137 R N -1.443 118.973 120.500 -0.140 0.000 2.092 137 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 137 R C 1.706 177.986 176.300 -0.034 0.000 1.119 137 R CA 1.817 57.840 56.100 -0.128 0.000 0.970 137 R CB -0.750 29.420 30.300 -0.217 0.000 0.864 137 R HN 0.501 nan 8.270 nan 0.000 0.440 138 H N 0.147 119.260 119.070 0.072 0.000 2.357 138 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 138 H C 2.194 177.695 175.328 0.288 0.000 1.082 138 H CA 1.351 57.516 56.048 0.195 0.000 1.342 138 H CB 0.090 30.041 29.762 0.315 0.000 1.389 138 H HN 0.221 nan 8.280 nan 0.000 0.511 139 Q N 1.341 121.398 119.800 0.428 0.000 2.124 139 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 139 Q C 2.285 178.398 176.000 0.188 0.000 0.977 139 Q CA 1.346 57.359 55.803 0.350 0.000 0.850 139 Q CB -0.050 28.875 28.738 0.311 0.000 0.901 139 Q HN 0.292 nan 8.270 nan 0.000 0.429 140 R N -0.454 120.125 120.500 0.133 0.000 2.083 140 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 140 R C 2.182 178.535 176.300 0.088 0.000 1.137 140 R CA 1.823 57.974 56.100 0.085 0.000 0.951 140 R CB -0.048 30.282 30.300 0.050 0.000 0.851 140 R HN 0.198 nan 8.270 nan 0.000 0.434 141 R N -0.045 120.519 120.500 0.107 0.000 2.075 141 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 141 R C 2.364 178.718 176.300 0.090 0.000 1.126 141 R CA 1.653 57.811 56.100 0.097 0.000 0.963 141 R CB -0.349 30.022 30.300 0.117 0.000 0.858 141 R HN 0.270 nan 8.270 nan 0.000 0.435 142 I N 1.044 121.675 120.570 0.102 0.000 2.264 142 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 142 I C 1.406 177.559 176.117 0.059 0.000 1.111 142 I CA 1.290 62.626 61.300 0.060 0.000 1.382 142 I CB -0.240 37.773 38.000 0.022 0.000 1.060 142 I HN 0.131 nan 8.210 nan 0.000 0.418 143 D N 0.728 121.172 120.400 0.074 0.000 2.144 143 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 143 D C 2.252 178.592 176.300 0.068 0.000 0.978 143 D CA 1.195 55.234 54.000 0.065 0.000 0.833 143 D CB -0.154 40.686 40.800 0.067 0.000 0.961 143 D HN 0.319 nan 8.370 nan 0.000 0.470 144 I N 0.350 120.963 120.570 0.071 0.000 2.226 144 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 144 I C 2.262 178.442 176.117 0.106 0.000 1.100 144 I CA 0.555 61.901 61.300 0.077 0.000 1.374 144 I CB -0.081 37.956 38.000 0.062 0.000 1.057 144 I HN 0.019 nan 8.210 nan 0.000 0.413 145 L N 1.034 122.316 121.223 0.098 0.000 2.056 145 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 145 L C 2.530 179.493 176.870 0.155 0.000 1.078 145 L CA 2.067 56.987 54.840 0.133 0.000 0.749 145 L CB -0.834 41.281 42.059 0.092 0.000 0.901 145 L HN 0.186 nan 8.230 nan 0.000 0.433 146 A N -0.842 122.035 122.820 0.094 0.000 1.933 146 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 146 A C 2.242 179.859 177.584 0.055 0.000 1.175 146 A CA 1.646 53.720 52.037 0.063 0.000 0.628 146 A CB -0.628 18.394 19.000 0.036 0.000 0.814 146 A HN 0.530 nan 8.150 nan 0.000 0.444 147 E N -1.024 119.219 120.200 0.072 0.000 2.106 147 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 147 E C 1.727 178.371 176.600 0.074 0.000 0.984 147 E CA 1.624 58.059 56.400 0.057 0.000 0.806 147 E CB -0.571 29.169 29.700 0.066 0.000 0.750 147 E HN 0.698 nan 8.360 nan 0.000 0.458 148 Y N 1.122 121.444 120.300 0.037 0.000 2.181 148 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 148 Y C 1.962 177.918 175.900 0.095 0.000 1.146 148 Y CA 2.131 60.272 58.100 0.069 0.000 1.164 148 Y CB -0.001 38.505 38.460 0.076 0.000 0.982 148 Y HN 0.088 nan 8.280 nan 0.000 0.515 149 E N 0.019 120.200 120.200 -0.031 0.000 2.118 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 149 E C 2.303 178.727 176.600 -0.293 0.000 0.992 149 E CA 1.199 57.523 56.400 -0.126 0.000 0.804 149 E CB -0.201 29.499 29.700 -0.000 0.000 0.741 149 E HN 0.455 nan 8.360 nan 0.000 0.458 150 R N 0.233 120.616 120.500 -0.195 0.000 2.092 150 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 150 R C 2.190 178.330 176.300 -0.266 0.000 1.119 150 R CA 1.906 57.890 56.100 -0.194 0.000 0.970 150 R CB 0.052 30.294 30.300 -0.096 0.000 0.864 150 R HN 0.228 nan 8.270 nan 0.000 0.440 151 T N -5.147 109.249 114.554 -0.264 0.000 2.959 151 T HA 0.106 4.456 4.350 -0.000 0.000 0.254 151 T C 0.263 174.839 174.700 -0.206 0.000 1.003 151 T CA 0.170 62.150 62.100 -0.200 0.000 0.950 151 T CB -0.064 68.758 68.868 -0.077 0.000 1.090 151 T HN 0.545 nan 8.240 nan 0.000 0.503 152 H N 1.764 120.594 119.070 -0.399 0.000 2.861 152 H HA -0.113 4.443 4.556 -0.000 0.000 0.289 152 H C -0.797 174.468 175.328 -0.104 0.000 1.176 152 H CA 0.561 56.284 56.048 -0.541 0.000 1.146 152 H CB -1.376 28.198 29.762 -0.313 0.000 1.330 152 H HN 0.614 nan 8.280 nan 0.000 0.379 153 E N 0.815 121.087 120.200 0.120 0.000 2.081 153 E HA 0.507 4.857 4.350 -0.000 0.000 0.281 153 E C 0.145 176.942 176.600 0.328 0.000 0.986 153 E CA -0.079 56.436 56.400 0.192 0.000 0.796 153 E CB 1.370 31.131 29.700 0.102 0.000 1.085 153 E HN 0.395 nan 8.360 nan 0.000 0.398 154 A N 5.618 128.622 122.820 0.306 0.000 2.520 154 A HA 0.191 4.510 4.320 -0.000 0.000 0.245 154 A C -1.795 175.853 177.584 0.107 0.000 1.072 154 A CA -0.987 51.160 52.037 0.183 0.000 0.761 154 A CB -0.389 18.648 19.000 0.062 0.000 1.004 154 A HN 0.382 nan 8.150 nan 0.000 0.499 155 P HA 0.296 nan 4.420 nan 0.000 0.272 155 P C -2.492 174.820 177.300 0.021 0.000 1.223 155 P CA -1.009 62.119 63.100 0.048 0.000 0.784 155 P CB -0.379 31.343 31.700 0.036 0.000 0.923 156 P HA 0.074 nan 4.420 nan 0.000 0.269 156 P C -0.630 176.674 177.300 0.006 0.000 1.209 156 P CA 0.012 63.121 63.100 0.015 0.000 0.776 156 P CB 0.351 32.061 31.700 0.017 0.000 0.876 157 V N 5.180 125.095 119.914 0.002 0.000 2.385 157 V HA 0.178 4.297 4.120 -0.000 0.000 0.269 157 V C -1.908 174.187 176.094 0.002 0.000 1.043 157 V CA -1.537 60.761 62.300 -0.002 0.000 0.906 157 V CB 0.452 32.272 31.823 -0.006 0.000 0.995 157 V HN 0.556 nan 8.190 nan 0.000 0.467 158 P HA 0.209 nan 4.420 nan 0.000 0.260 158 P C 0.963 178.265 177.300 0.003 0.000 1.185 158 P CA 1.201 64.304 63.100 0.004 0.000 0.763 158 P CB 0.367 32.069 31.700 0.004 0.000 0.776 159 G N 1.841 110.643 108.800 0.004 0.000 2.157 159 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.248 159 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.248 159 G C 0.537 175.438 174.900 0.003 0.000 0.979 159 G CA 0.026 45.128 45.100 0.003 0.000 0.650 159 G HN 0.839 nan 8.290 nan 0.000 0.529 160 A N 0.137 122.959 122.820 0.002 0.000 2.296 160 A HA 1.070 5.389 4.320 -0.000 0.000 0.276 160 A C -0.220 177.366 177.584 0.003 0.000 1.356 160 A CA 0.808 52.846 52.037 0.002 0.000 0.825 160 A CB -0.061 18.940 19.000 0.001 0.000 1.308 160 A HN 2.063 nan 8.150 nan 0.000 0.515 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 nan 63.100 nan 0.000 0.800 161 P CB 0.000 nan 31.700 nan 0.000 0.726