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 3pi8_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 L N 4.592 125.824 121.223 0.015 0.000 2.349 2 L HA 0.533 -4.813 4.340 -16.144 0.000 0.275 2 L C 1.039 177.914 176.870 0.009 0.000 1.115 2 L CA 0.036 54.890 54.840 0.023 0.000 0.820 2 L CB 1.531 43.615 42.059 0.041 0.000 1.135 2 L HN 0.809 nan 8.230 nan 0.000 0.445 3 S N 1.270 116.973 115.700 0.005 0.000 2.596 3 S HA 0.149 -5.067 4.470 -16.144 0.000 0.260 3 S C 1.235 175.833 174.600 -0.004 0.000 1.336 3 S CA 0.042 58.242 58.200 -0.001 0.000 0.993 3 S CB 1.433 64.630 63.200 -0.004 0.000 0.923 3 S HN 0.770 nan 8.310 nan 0.000 0.567 4 A N 1.524 124.339 122.820 -0.007 0.000 1.883 4 A HA -0.043 -5.409 4.320 -16.144 0.000 0.217 4 A C 2.302 179.878 177.584 -0.013 0.000 1.186 4 A CA 1.945 53.976 52.037 -0.010 0.000 0.624 4 A CB -1.382 17.613 19.000 -0.010 0.000 0.822 4 A HN 0.921 nan 8.150 nan 0.000 0.444 5 A N 0.044 122.857 122.820 -0.012 0.000 1.883 5 A HA -0.233 -5.599 4.320 -16.144 0.000 0.217 5 A C 1.796 179.370 177.584 -0.017 0.000 1.186 5 A CA 1.971 54.000 52.037 -0.014 0.000 0.624 5 A CB -0.716 18.276 19.000 -0.012 0.000 0.822 5 A HN 0.500 nan 8.150 nan 0.000 0.444 6 D N -0.126 120.267 120.400 -0.012 0.000 2.116 6 D HA -0.167 -5.214 4.640 -16.144 0.000 0.193 6 D C 1.935 178.218 176.300 -0.030 0.000 0.998 6 D CA 1.679 55.674 54.000 -0.009 0.000 0.836 6 D CB -0.311 40.496 40.800 0.011 0.000 0.951 6 D HN 0.537 nan 8.370 nan 0.000 0.449 7 K N 0.244 120.626 120.400 -0.031 0.000 2.057 7 K HA -0.073 -5.439 4.320 -16.144 0.000 0.207 7 K C 2.252 178.812 176.600 -0.066 0.000 1.049 7 K CA 1.215 57.469 56.287 -0.056 0.000 0.931 7 K CB -0.374 32.104 32.500 -0.036 0.000 0.714 7 K HN 0.114 nan 8.250 nan 0.000 0.440 8 G N 1.747 110.522 108.800 -0.042 0.000 2.421 8 G HA2 -0.274 -6.001 3.960 -16.144 0.000 0.216 8 G HA3 -0.274 -6.001 3.960 -16.144 0.000 0.216 8 G C 1.290 176.170 174.900 -0.032 0.000 1.171 8 G CA 0.918 45.999 45.100 -0.033 0.000 0.775 8 G HN 0.199 nan 8.290 nan 0.000 0.543 9 N N 0.449 119.129 118.700 -0.033 0.000 2.104 9 N HA -0.104 -5.050 4.740 -16.144 0.000 0.190 9 N C 2.284 177.774 175.510 -0.034 0.000 1.024 9 N CA 1.143 54.176 53.050 -0.028 0.000 0.853 9 N CB -0.647 37.823 38.487 -0.028 0.000 1.008 9 N HN 0.215 nan 8.380 nan 0.000 0.424 10 V N 1.403 121.263 119.914 -0.090 0.000 2.295 10 V HA -0.202 -5.768 4.120 -16.144 0.000 0.246 10 V C 2.130 178.160 176.094 -0.107 0.000 1.049 10 V CA 1.536 63.724 62.300 -0.186 0.000 1.024 10 V CB -0.381 31.157 31.823 -0.475 0.000 0.648 10 V HN 0.301 nan 8.190 nan 0.000 0.447 11 K N 0.183 120.528 120.400 -0.090 0.000 2.097 11 K HA -0.128 -5.494 4.320 -16.144 0.000 0.206 11 K C 2.292 178.926 176.600 0.058 0.000 1.049 11 K CA 1.448 57.728 56.287 -0.011 0.000 0.933 11 K CB -0.422 32.058 32.500 -0.033 0.000 0.717 11 K HN 0.482 nan 8.250 nan 0.000 0.442 12 A N 1.515 124.356 122.820 0.034 0.000 1.877 12 A HA -0.129 -5.495 4.320 -16.144 0.000 0.216 12 A C 2.391 180.023 177.584 0.081 0.000 1.186 12 A CA 1.881 53.945 52.037 0.046 0.000 0.620 12 A CB -0.795 18.220 19.000 0.024 0.000 0.822 12 A HN 0.329 nan 8.150 nan 0.000 0.443 13 A N -1.769 121.113 122.820 0.104 0.000 1.902 13 A HA -0.200 -5.566 4.320 -16.144 0.000 0.217 13 A C 2.151 179.856 177.584 0.202 0.000 1.181 13 A CA 1.332 53.464 52.037 0.158 0.000 0.623 13 A CB -0.868 18.248 19.000 0.194 0.000 0.818 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 W N 0.432 121.733 121.300 0.001 0.000 2.467 14 W HA -0.065 -5.109 4.660 -16.173 0.000 0.275 14 W C 2.125 178.654 176.519 0.017 0.000 1.239 14 W CA 0.967 58.318 57.345 0.010 0.000 1.266 14 W CB -0.153 29.283 29.460 -0.039 0.000 1.112 14 W HN 0.447 nan 8.180 nan 0.000 0.576 15 G N 0.624 109.502 108.800 0.130 0.000 2.408 15 G HA2 -0.246 -5.972 3.960 -16.144 0.000 0.217 15 G HA3 -0.246 -5.972 3.960 -16.144 0.000 0.217 15 G C 1.582 176.483 174.900 0.001 0.000 1.150 15 G CA 0.605 45.734 45.100 0.049 0.000 0.776 15 G HN 0.000 nan 8.290 nan 0.000 0.542 16 K N 0.462 120.873 120.400 0.017 0.000 2.148 16 K HA 0.033 -5.334 4.320 -16.144 0.000 0.204 16 K C 2.597 179.193 176.600 -0.008 0.000 1.050 16 K CA 0.496 56.795 56.287 0.020 0.000 0.942 16 K CB -0.647 31.885 32.500 0.053 0.000 0.724 16 K HN 0.295 nan 8.250 nan 0.000 0.446 17 V N 0.491 120.340 119.914 -0.108 0.000 2.295 17 V HA -0.180 -5.747 4.120 -16.144 0.000 0.246 17 V C 1.821 177.771 176.094 -0.240 0.000 1.049 17 V CA 1.743 63.900 62.300 -0.239 0.000 1.024 17 V CB -1.241 30.147 31.823 -0.724 0.000 0.648 17 V HN 0.579 nan 8.190 nan 0.000 0.447 18 G N 0.253 108.910 108.800 -0.239 0.000 2.591 18 G HA2 -0.296 -6.022 3.960 -16.144 0.000 0.298 18 G HA3 -0.296 -6.022 3.960 -16.144 0.000 0.298 18 G C 0.878 175.629 174.900 -0.249 0.000 1.195 18 G CA 0.311 45.312 45.100 -0.165 0.000 0.989 18 G HN 1.140 nan 8.290 nan 0.000 0.551 19 G N -0.920 107.700 108.800 -0.300 0.000 3.233 19 G HA2 0.401 -5.326 3.960 -16.144 0.000 0.227 19 G HA3 0.401 -5.326 3.960 -16.144 0.000 0.227 19 G C 0.839 175.398 174.900 -0.569 0.000 1.175 19 G CA 0.992 45.864 45.100 -0.380 0.000 0.781 19 G HN 0.749 nan 8.290 nan 0.000 0.542 20 H N 0.052 118.844 119.070 -0.463 0.000 2.529 20 H HA 0.293 -4.835 4.556 -16.141 0.000 0.277 20 H C 2.342 177.109 175.328 -0.935 0.000 1.004 20 H CA 0.356 55.961 56.048 -0.738 0.000 1.167 20 H CB 0.517 29.661 29.762 -1.030 0.000 1.445 20 H HN 0.375 nan 8.280 nan 0.000 0.554 21 A N 1.622 124.115 122.820 -0.544 0.000 1.859 21 A HA -0.192 -5.558 4.320 -16.144 0.000 0.217 21 A C 2.675 180.149 177.584 -0.184 0.000 1.198 21 A CA 1.911 53.707 52.037 -0.402 0.000 0.629 21 A CB -0.824 18.040 19.000 -0.228 0.000 0.830 21 A HN 0.415 nan 8.150 nan 0.000 0.446 22 A N -0.643 122.098 122.820 -0.132 0.000 1.908 22 A HA -0.242 -5.608 4.320 -16.144 0.000 0.218 22 A C 2.062 179.618 177.584 -0.047 0.000 1.181 22 A CA 2.030 54.036 52.037 -0.051 0.000 0.627 22 A CB -0.625 18.346 19.000 -0.048 0.000 0.818 22 A HN 0.715 nan 8.150 nan 0.000 0.445 23 E N -1.464 118.664 120.200 -0.121 0.000 2.077 23 E HA -0.214 -5.551 4.350 -16.144 0.000 0.193 23 E C 1.730 178.368 176.600 0.064 0.000 0.989 23 E CA 1.424 57.789 56.400 -0.057 0.000 0.800 23 E CB -0.218 29.413 29.700 -0.114 0.000 0.746 23 E HN 0.707 nan 8.360 nan 0.000 0.452 24 Y N -0.192 120.031 120.300 -0.130 0.000 2.314 24 Y HA 0.079 -5.048 4.550 -16.128 0.000 0.293 24 Y C 2.409 178.281 175.900 -0.047 0.000 1.129 24 Y CA 0.871 58.884 58.100 -0.145 0.000 1.201 24 Y CB -1.164 37.178 38.460 -0.197 0.000 0.999 24 Y HN 0.142 nan 8.280 nan 0.000 0.541 25 G N -0.138 108.747 108.800 0.142 0.000 2.418 25 G HA2 -0.199 -5.925 3.960 -16.144 0.000 0.217 25 G HA3 -0.199 -5.925 3.960 -16.144 0.000 0.217 25 G C 1.977 176.920 174.900 0.072 0.000 1.158 25 G CA 1.190 46.354 45.100 0.108 0.000 0.771 25 G HN 0.439 nan 8.290 nan 0.000 0.545 26 A N 0.668 123.532 122.820 0.074 0.000 1.877 26 A HA -0.054 -5.420 4.320 -16.144 0.000 0.216 26 A C 2.168 179.793 177.584 0.069 0.000 1.186 26 A CA 2.052 54.136 52.037 0.079 0.000 0.620 26 A CB -0.515 18.530 19.000 0.075 0.000 0.822 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 E N -0.229 120.015 120.200 0.073 0.000 2.077 27 E HA -0.118 -5.454 4.350 -16.144 0.000 0.193 27 E C 2.140 178.749 176.600 0.015 0.000 0.989 27 E CA 0.967 57.403 56.400 0.060 0.000 0.800 27 E CB -0.241 29.511 29.700 0.086 0.000 0.746 27 E HN 0.535 nan 8.360 nan 0.000 0.452 28 A N 1.122 123.945 122.820 0.005 0.000 1.902 28 A HA -0.151 -5.517 4.320 -16.144 0.000 0.217 28 A C 2.193 179.718 177.584 -0.099 0.000 1.181 28 A CA 1.040 53.056 52.037 -0.036 0.000 0.623 28 A CB -0.608 18.388 19.000 -0.007 0.000 0.818 28 A HN 0.289 nan 8.150 nan 0.000 0.443 29 L N -0.819 120.335 121.223 -0.116 0.000 1.994 29 L HA -0.235 -5.581 4.340 -16.144 0.000 0.208 29 L C 2.649 179.340 176.870 -0.299 0.000 1.071 29 L CA 1.882 56.538 54.840 -0.305 0.000 0.745 29 L CB -0.789 41.185 42.059 -0.141 0.000 0.892 29 L HN 0.477 nan 8.230 nan 0.000 0.431 30 E N -0.051 120.140 120.200 -0.015 0.000 2.086 30 E HA -0.272 -5.608 4.350 -16.144 0.000 0.200 30 E C 2.347 178.960 176.600 0.021 0.000 1.012 30 E CA 1.464 57.914 56.400 0.083 0.000 0.812 30 E CB -0.081 29.664 29.700 0.076 0.000 0.743 30 E HN 0.410 nan 8.360 nan 0.000 0.453 31 R N -0.019 120.458 120.500 -0.037 0.000 2.090 31 R HA -0.041 -5.387 4.340 -16.144 0.000 0.228 31 R C 2.420 178.674 176.300 -0.076 0.000 1.110 31 R CA 1.054 57.118 56.100 -0.059 0.000 0.973 31 R CB -0.232 30.025 30.300 -0.072 0.000 0.869 31 R HN 0.253 nan 8.270 nan 0.000 0.440 32 M N 0.130 119.672 119.600 -0.096 0.000 2.086 32 M HA -0.154 -5.360 4.480 -16.144 0.000 0.261 32 M C 1.340 177.643 176.300 0.004 0.000 1.067 32 M CA 1.803 57.093 55.300 -0.017 0.000 1.116 32 M CB -0.018 32.458 32.600 -0.208 0.000 1.348 32 M HN 0.011 nan 8.290 nan 0.000 0.407 33 F N 0.347 120.310 119.950 0.022 0.000 2.171 33 F HA -0.181 -5.337 4.527 -16.138 0.000 0.300 33 F C 2.258 178.043 175.800 -0.025 0.000 1.090 33 F CA 1.117 59.113 58.000 -0.007 0.000 1.293 33 F CB -0.958 37.994 39.000 -0.080 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -1.046 120.243 121.223 0.110 0.000 2.068 34 L HA -0.152 -5.499 4.340 -16.144 0.000 0.204 34 L C 2.357 179.181 176.870 -0.077 0.000 1.076 34 L CA 1.387 56.241 54.840 0.023 0.000 0.753 34 L CB -0.612 41.456 42.059 0.015 0.000 0.910 34 L HN 0.086 nan 8.230 nan 0.000 0.439 35 S N -0.500 115.054 115.700 -0.244 0.000 2.406 35 S HA -0.032 -5.249 4.470 -16.144 0.000 0.228 35 S C 0.259 174.448 174.600 -0.685 0.000 1.020 35 S CA 0.806 58.647 58.200 -0.598 0.000 0.965 35 S CB -0.062 62.514 63.200 -1.041 0.000 0.798 35 S HN 0.254 nan 8.310 nan 0.000 0.488 36 F N 0.526 120.523 119.950 0.077 0.000 2.660 36 F HA 0.409 -4.755 4.527 -16.151 0.000 0.352 36 F C -2.407 173.466 175.800 0.121 0.000 1.257 36 F CA -2.642 55.409 58.000 0.086 0.000 1.200 36 F CB 0.874 39.918 39.000 0.073 0.000 1.473 36 F HN -0.073 nan 8.300 nan 0.000 0.561 37 P HA -0.162 nan 4.420 nan 0.000 0.221 37 P C 1.787 179.211 177.300 0.206 0.000 1.145 37 P CA 1.639 64.852 63.100 0.188 0.000 0.795 37 P CB -0.072 31.698 31.700 0.117 0.000 0.775 38 T N -3.640 111.042 114.554 0.213 0.000 2.881 38 T HA -0.174 -5.510 4.350 -16.144 0.000 0.270 38 T C 1.751 176.604 174.700 0.255 0.000 1.068 38 T CA 1.934 64.146 62.100 0.187 0.000 1.131 38 T CB -1.850 67.114 68.868 0.159 0.000 0.871 38 T HN 0.238 nan 8.240 nan 0.000 0.479 39 T N 0.393 115.149 114.554 0.337 0.000 2.929 39 T HA -0.029 -5.366 4.350 -16.144 0.000 0.271 39 T C 1.779 176.847 174.700 0.613 0.000 1.085 39 T CA 0.940 63.315 62.100 0.458 0.000 1.125 39 T CB -0.555 68.517 68.868 0.340 0.000 0.874 39 T HN 0.486 nan 8.240 nan 0.000 0.494 40 K N 1.363 122.042 120.400 0.465 0.000 2.360 40 K HA -0.047 -5.413 4.320 -16.144 0.000 0.201 40 K C 2.554 179.297 176.600 0.239 0.000 1.046 40 K CA 1.525 57.989 56.287 0.294 0.000 0.945 40 K CB -0.430 32.112 32.500 0.070 0.000 0.750 40 K HN 0.694 nan 8.250 nan 0.000 0.464 41 T N -2.058 112.601 114.554 0.175 0.000 3.051 41 T HA -0.123 -5.459 4.350 -16.144 0.000 0.269 41 T C 1.447 176.067 174.700 -0.134 0.000 1.127 41 T CA 0.733 62.828 62.100 -0.009 0.000 1.107 41 T CB -0.277 68.528 68.868 -0.106 0.000 0.898 41 T HN 0.183 nan 8.240 nan 0.000 0.517 42 Y N 0.174 120.501 120.300 0.045 0.000 2.546 42 Y HA 0.375 -4.760 4.550 -16.142 0.000 0.287 42 Y C 0.455 176.048 175.900 -0.511 0.000 1.158 42 Y CA -0.427 57.534 58.100 -0.232 0.000 1.307 42 Y CB 0.046 38.305 38.460 -0.335 0.000 1.036 42 Y HN 0.261 nan 8.280 nan 0.000 0.532 43 F N 0.218 120.170 119.950 0.003 0.000 2.679 43 F HA 0.336 -4.823 4.527 -16.144 0.000 0.354 43 F C -1.756 174.037 175.800 -0.011 0.000 1.423 43 F CA -2.326 55.553 58.000 -0.200 0.000 1.141 43 F CB 0.477 39.070 39.000 -0.679 0.000 1.168 43 F HN -0.116 nan 8.300 nan 0.000 0.530 44 P HA -0.191 nan 4.420 nan 0.000 0.225 44 P C 1.028 178.484 177.300 0.261 0.000 1.148 44 P CA 1.598 64.810 63.100 0.187 0.000 0.779 44 P CB -0.117 31.648 31.700 0.109 0.000 0.780 45 H N -3.261 115.904 119.070 0.159 0.000 2.551 45 H HA 0.225 -4.905 4.556 -16.143 0.000 0.271 45 H C 0.138 175.630 175.328 0.275 0.000 0.984 45 H CA -0.882 55.275 56.048 0.183 0.000 1.164 45 H CB -0.915 28.945 29.762 0.163 0.000 1.437 45 H HN -0.016 nan 8.280 nan 0.000 0.550 46 F N 2.408 122.219 119.950 -0.232 0.000 2.384 46 F HA 0.188 -4.972 4.527 -16.145 0.000 0.338 46 F C 0.690 176.389 175.800 -0.168 0.000 1.103 46 F CA -1.241 56.611 58.000 -0.247 0.000 1.157 46 F CB 0.999 39.829 39.000 -0.283 0.000 1.167 46 F HN 0.000 nan 8.300 nan 0.000 0.529 47 D N 3.711 124.060 120.400 -0.084 0.000 2.338 47 D HA 0.117 -4.929 4.640 -16.144 0.000 0.255 47 D C 0.259 176.503 176.300 -0.092 0.000 1.237 47 D CA 0.360 54.311 54.000 -0.081 0.000 0.883 47 D CB 0.418 41.159 40.800 -0.098 0.000 1.087 47 D HN 0.511 nan 8.370 nan 0.000 0.485 48 L N 2.716 123.862 121.223 -0.128 0.000 2.769 48 L HA 0.102 -5.245 4.340 -16.144 0.000 0.240 48 L C 0.964 177.709 176.870 -0.208 0.000 1.163 48 L CA -0.341 54.356 54.840 -0.239 0.000 0.962 48 L CB -0.106 41.711 42.059 -0.404 0.000 1.258 48 L HN 0.302 nan 8.230 nan 0.000 0.513 49 S N -1.545 114.080 115.700 -0.126 0.000 2.569 49 S HA 0.035 -5.182 4.470 -16.144 0.000 0.274 49 S C 0.091 174.633 174.600 -0.097 0.000 1.353 49 S CA -0.396 57.751 58.200 -0.088 0.000 1.023 49 S CB 0.103 63.305 63.200 0.002 0.000 0.876 49 S HN 0.249 nan 8.310 nan 0.000 0.540 50 H N 0.949 120.020 119.070 0.001 0.000 3.107 50 H HA 0.399 -4.732 4.556 -16.145 0.000 0.301 50 H C 1.626 176.963 175.328 0.014 0.000 0.981 50 H CA 1.251 57.308 56.048 0.015 0.000 1.443 50 H CB -0.469 29.300 29.762 0.012 0.000 1.479 50 H HN 1.149 nan 8.280 nan 0.000 0.564 51 G N 2.562 111.420 108.800 0.096 0.000 2.136 51 G HA2 -0.347 -6.073 3.960 -16.144 0.000 0.242 51 G HA3 -0.347 -6.073 3.960 -16.144 0.000 0.242 51 G C 0.485 175.408 174.900 0.038 0.000 0.989 51 G CA 0.219 45.360 45.100 0.069 0.000 0.682 51 G HN 0.941 nan 8.290 nan 0.000 0.522 52 S N -0.202 115.509 115.700 0.019 0.000 2.552 52 S HA 0.557 -4.659 4.470 -16.144 0.000 0.289 52 S C 1.832 176.427 174.600 -0.009 0.000 1.304 52 S CA 0.613 58.808 58.200 -0.009 0.000 1.063 52 S CB 1.562 64.738 63.200 -0.041 0.000 0.848 52 S HN 1.797 nan 8.310 nan 0.000 0.499 53 A N 2.956 125.763 122.820 -0.023 0.000 2.019 53 A HA -0.135 -5.502 4.320 -16.144 0.000 0.219 53 A C 2.273 179.831 177.584 -0.044 0.000 1.164 53 A CA 1.731 53.754 52.037 -0.023 0.000 0.644 53 A CB -0.938 18.045 19.000 -0.028 0.000 0.805 53 A HN 0.999 nan 8.150 nan 0.000 0.449 54 Q N -0.331 119.407 119.800 -0.104 0.000 2.046 54 Q HA -0.118 -5.465 4.340 -16.144 0.000 0.200 54 Q C 1.927 177.865 176.000 -0.104 0.000 0.975 54 Q CA 1.915 57.588 55.803 -0.217 0.000 0.836 54 Q CB -0.216 28.256 28.738 -0.443 0.000 0.896 54 Q HN 0.389 nan 8.270 nan 0.000 0.428 55 V N 0.997 120.918 119.914 0.013 0.000 2.332 55 V HA -0.284 -5.850 4.120 -16.144 0.000 0.248 55 V C 2.178 178.378 176.094 0.177 0.000 1.055 55 V CA 2.114 64.528 62.300 0.190 0.000 1.038 55 V CB -0.477 31.453 31.823 0.178 0.000 0.651 55 V HN 0.280 nan 8.190 nan 0.000 0.450 56 K N 0.700 121.158 120.400 0.096 0.000 2.032 56 K HA -0.111 -5.477 4.320 -16.144 0.000 0.209 56 K C 2.173 178.823 176.600 0.082 0.000 1.048 56 K CA 1.612 57.946 56.287 0.077 0.000 0.927 56 K CB -1.099 31.427 32.500 0.044 0.000 0.712 56 K HN 0.506 nan 8.250 nan 0.000 0.441 57 G N -0.849 107.994 108.800 0.072 0.000 2.432 57 G HA2 -0.293 -6.020 3.960 -16.144 0.000 0.219 57 G HA3 -0.293 -6.020 3.960 -16.144 0.000 0.219 57 G C 1.406 176.396 174.900 0.151 0.000 1.135 57 G CA 1.154 46.301 45.100 0.078 0.000 0.767 57 G HN 0.369 nan 8.290 nan 0.000 0.550 58 H N 0.488 119.626 119.070 0.112 0.000 2.403 58 H HA 0.085 -5.045 4.556 -16.143 0.000 0.298 58 H C 2.689 178.121 175.328 0.174 0.000 1.059 58 H CA 1.495 57.670 56.048 0.212 0.000 1.363 58 H CB -0.420 29.591 29.762 0.416 0.000 1.410 58 H HN 0.205 nan 8.280 nan 0.000 0.528 59 G N -0.311 108.565 108.800 0.128 0.000 2.470 59 G HA2 -0.215 -5.941 3.960 -16.144 0.000 0.220 59 G HA3 -0.215 -5.941 3.960 -16.144 0.000 0.220 59 G C 1.774 176.695 174.900 0.035 0.000 1.121 59 G CA 0.711 45.844 45.100 0.055 0.000 0.766 59 G HN 0.562 nan 8.290 nan 0.000 0.553 60 A N 0.542 123.386 122.820 0.041 0.000 1.970 60 A HA 0.148 -5.218 4.320 -16.144 0.000 0.216 60 A C 2.282 179.890 177.584 0.039 0.000 1.170 60 A CA 1.580 53.639 52.037 0.037 0.000 0.645 60 A CB -0.178 18.842 19.000 0.034 0.000 0.816 60 A HN 0.353 nan 8.150 nan 0.000 0.447 61 K N -0.326 120.082 120.400 0.013 0.000 2.062 61 K HA -0.027 -5.393 4.320 -16.144 0.000 0.205 61 K C 1.851 178.449 176.600 -0.003 0.000 1.051 61 K CA 1.300 57.592 56.287 0.009 0.000 0.941 61 K CB -0.302 32.200 32.500 0.002 0.000 0.719 61 K HN 0.276 nan 8.250 nan 0.000 0.440 62 V N 1.544 121.417 119.914 -0.069 0.000 2.343 62 V HA -0.263 -5.830 4.120 -16.144 0.000 0.247 62 V C 2.345 178.486 176.094 0.078 0.000 1.051 62 V CA 2.126 64.413 62.300 -0.023 0.000 1.036 62 V CB -0.702 31.087 31.823 -0.055 0.000 0.654 62 V HN 0.356 nan 8.190 nan 0.000 0.451 63 A N -0.192 122.702 122.820 0.124 0.000 1.969 63 A HA 0.003 -5.363 4.320 -16.144 0.000 0.218 63 A C 2.394 180.138 177.584 0.267 0.000 1.169 63 A CA 1.780 53.972 52.037 0.259 0.000 0.635 63 A CB -0.617 18.513 19.000 0.216 0.000 0.810 63 A HN 0.553 nan 8.150 nan 0.000 0.445 64 A N -0.048 122.867 122.820 0.160 0.000 1.898 64 A HA 0.215 -5.152 4.320 -16.144 0.000 0.216 64 A C 2.480 180.136 177.584 0.120 0.000 1.181 64 A CA 1.841 53.964 52.037 0.142 0.000 0.620 64 A CB -0.939 18.119 19.000 0.096 0.000 0.819 64 A HN 0.978 nan 8.150 nan 0.000 0.442 65 A N -0.149 122.727 122.820 0.093 0.000 1.902 65 A HA -0.063 -5.430 4.320 -16.144 0.000 0.217 65 A C 2.166 179.777 177.584 0.045 0.000 1.181 65 A CA 1.508 53.586 52.037 0.067 0.000 0.623 65 A CB -0.616 18.418 19.000 0.057 0.000 0.818 65 A HN 0.469 nan 8.150 nan 0.000 0.443 66 L N -0.356 120.893 121.223 0.043 0.000 2.046 66 L HA -0.168 -5.515 4.340 -16.144 0.000 0.208 66 L C 3.064 179.794 176.870 -0.234 0.000 1.077 66 L CA 1.884 56.688 54.840 -0.060 0.000 0.747 66 L CB -0.750 41.272 42.059 -0.061 0.000 0.896 66 L HN 0.672 nan 8.230 nan 0.000 0.432 67 T N -1.853 112.649 114.554 -0.088 0.000 2.867 67 T HA -0.244 -5.580 4.350 -16.144 0.000 0.268 67 T C 1.928 176.617 174.700 -0.018 0.000 1.057 67 T CA 1.300 63.347 62.100 -0.089 0.000 1.136 67 T CB -0.118 68.966 68.868 0.360 0.000 0.874 67 T HN 0.214 nan 8.240 nan 0.000 0.466 68 K N 0.748 121.185 120.400 0.063 0.000 2.063 68 K HA -0.017 -5.383 4.320 -16.144 0.000 0.208 68 K C 2.579 179.285 176.600 0.177 0.000 1.048 68 K CA 1.287 57.656 56.287 0.136 0.000 0.928 68 K CB -0.658 31.912 32.500 0.117 0.000 0.713 68 K HN 0.463 nan 8.250 nan 0.000 0.442 69 A N 0.680 123.559 122.820 0.099 0.000 1.877 69 A HA -0.111 -5.477 4.320 -16.144 0.000 0.216 69 A C 2.225 179.886 177.584 0.128 0.000 1.186 69 A CA 1.619 53.744 52.037 0.146 0.000 0.620 69 A CB -0.680 18.408 19.000 0.146 0.000 0.822 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 V N 0.326 120.202 119.914 -0.063 0.000 2.469 70 V HA -0.276 -5.843 4.120 -16.144 0.000 0.251 70 V C 2.150 178.150 176.094 -0.156 0.000 1.064 70 V CA 2.283 64.415 62.300 -0.280 0.000 1.066 70 V CB -0.855 30.621 31.823 -0.578 0.000 0.667 70 V HN 0.650 nan 8.190 nan 0.000 0.461 71 E N -1.331 118.806 120.200 -0.104 0.000 2.511 71 E HA -0.038 -5.375 4.350 -16.144 0.000 0.196 71 E C 0.343 176.686 176.600 -0.427 0.000 1.066 71 E CA 0.359 56.632 56.400 -0.213 0.000 0.871 71 E CB 0.066 29.649 29.700 -0.194 0.000 0.863 71 E HN 0.765 nan 8.360 nan 0.000 0.520 72 H N -0.894 118.172 119.070 -0.007 0.000 2.901 72 H HA 0.191 -4.940 4.556 -16.145 0.000 0.227 72 H C 0.678 176.015 175.328 0.015 0.000 1.390 72 H CA -0.137 55.914 56.048 0.006 0.000 1.120 72 H CB 0.219 29.989 29.762 0.013 0.000 2.131 72 H HN -0.021 nan 8.280 nan 0.000 0.549 73 L N -0.204 121.058 121.223 0.065 0.000 2.362 73 L HA -0.099 -5.445 4.340 -16.144 0.000 0.219 73 L C 1.114 178.014 176.870 0.050 0.000 1.134 73 L CA 0.995 55.874 54.840 0.065 0.000 0.807 73 L CB 0.111 42.180 42.059 0.017 0.000 0.927 73 L HN 0.404 nan 8.230 nan 0.000 0.447 74 D N -0.827 119.599 120.400 0.043 0.000 2.323 74 D HA -0.054 -5.101 4.640 -16.144 0.000 0.209 74 D C 0.363 176.682 176.300 0.032 0.000 0.973 74 D CA 0.898 54.915 54.000 0.030 0.000 0.874 74 D CB 0.245 41.059 40.800 0.022 0.000 0.930 74 D HN 0.146 nan 8.370 nan 0.000 0.521 75 D N -0.054 120.380 120.400 0.057 0.000 2.621 75 D HA 0.152 -4.894 4.640 -16.144 0.000 0.274 75 D C 1.111 177.430 176.300 0.031 0.000 1.215 75 D CA -0.183 53.837 54.000 0.033 0.000 0.810 75 D CB 0.094 40.919 40.800 0.041 0.000 1.248 75 D HN -0.107 nan 8.370 nan 0.000 0.517 76 L N 1.160 122.390 121.223 0.012 0.000 2.093 76 L HA 0.041 -5.306 4.340 -16.144 0.000 0.208 76 L C -0.635 176.222 176.870 -0.021 0.000 1.085 76 L CA 0.983 55.826 54.840 0.005 0.000 0.755 76 L CB -1.020 41.033 42.059 -0.011 0.000 0.904 76 L HN 0.244 nan 8.230 nan 0.000 0.435 77 P HA -0.145 nan 4.420 nan 0.000 0.215 77 P C 1.579 178.921 177.300 0.070 0.000 1.153 77 P CA 1.762 64.781 63.100 -0.135 0.000 0.853 77 P CB -0.167 31.291 31.700 -0.404 0.000 0.788 78 G N -0.200 108.611 108.800 0.019 0.000 2.402 78 G HA2 -0.185 -5.911 3.960 -16.144 0.000 0.216 78 G HA3 -0.185 -5.911 3.960 -16.144 0.000 0.216 78 G C 1.638 176.529 174.900 -0.015 0.000 1.162 78 G CA 0.863 45.979 45.100 0.028 0.000 0.777 78 G HN 0.320 nan 8.290 nan 0.000 0.539 79 A N 0.284 123.066 122.820 -0.063 0.000 1.929 79 A HA 0.258 -5.108 4.320 -16.144 0.000 0.216 79 A C 1.980 179.534 177.584 -0.049 0.000 1.176 79 A CA 0.793 52.740 52.037 -0.150 0.000 0.628 79 A CB -0.187 18.694 19.000 -0.197 0.000 0.816 79 A HN 0.335 nan 8.150 nan 0.000 0.444 80 L N -0.717 120.520 121.223 0.023 0.000 2.872 80 L HA 0.185 -5.161 4.340 -16.144 0.000 0.245 80 L C 1.921 178.854 176.870 0.105 0.000 1.211 80 L CA 0.084 54.959 54.840 0.058 0.000 1.013 80 L CB 0.196 42.286 42.059 0.051 0.000 1.326 80 L HN 0.321 nan 8.230 nan 0.000 0.525 81 S N 0.810 116.570 115.700 0.101 0.000 2.359 81 S HA -0.204 -5.421 4.470 -16.144 0.000 0.224 81 S C 1.803 176.397 174.600 -0.009 0.000 1.035 81 S CA 1.838 60.079 58.200 0.068 0.000 1.018 81 S CB 0.124 63.354 63.200 0.050 0.000 0.876 81 S HN 0.548 nan 8.310 nan 0.000 0.448 82 E N 0.322 120.528 120.200 0.010 0.000 2.106 82 E HA -0.062 -5.399 4.350 -16.144 0.000 0.192 82 E C 2.068 178.704 176.600 0.059 0.000 0.984 82 E CA 1.074 57.479 56.400 0.009 0.000 0.806 82 E CB -0.183 29.526 29.700 0.016 0.000 0.750 82 E HN 0.469 nan 8.360 nan 0.000 0.458 83 L N 0.465 121.755 121.223 0.112 0.000 2.217 83 L HA -0.115 -5.462 4.340 -16.144 0.000 0.211 83 L C 2.589 179.640 176.870 0.303 0.000 1.107 83 L CA 0.577 55.559 54.840 0.236 0.000 0.783 83 L CB -0.237 41.948 42.059 0.209 0.000 0.919 83 L HN 0.117 nan 8.230 nan 0.000 0.442 84 S N -0.024 115.771 115.700 0.158 0.000 2.368 84 S HA -0.233 -5.450 4.470 -16.144 0.000 0.224 84 S C 1.705 176.388 174.600 0.138 0.000 1.029 84 S CA 1.690 59.968 58.200 0.130 0.000 0.988 84 S CB -0.139 63.089 63.200 0.047 0.000 0.838 84 S HN 0.490 nan 8.310 nan 0.000 0.462 85 D N 0.531 120.957 120.400 0.044 0.000 2.116 85 D HA -0.137 -5.184 4.640 -16.144 0.000 0.193 85 D C 1.920 178.268 176.300 0.081 0.000 0.998 85 D CA 1.435 55.436 54.000 0.002 0.000 0.836 85 D CB -0.374 40.341 40.800 -0.142 0.000 0.951 85 D HN 0.399 nan 8.370 nan 0.000 0.449 86 L N -0.482 120.779 121.223 0.064 0.000 2.027 86 L HA -0.070 -5.416 4.340 -16.144 0.000 0.206 86 L C 1.901 178.738 176.870 -0.055 0.000 1.074 86 L CA 1.944 56.772 54.840 -0.021 0.000 0.745 86 L CB -0.710 41.294 42.059 -0.092 0.000 0.898 86 L HN 0.133 nan 8.230 nan 0.000 0.433 87 H N -1.085 118.050 119.070 0.108 0.000 2.448 87 H HA 0.230 -4.899 4.556 -16.141 0.000 0.292 87 H C 1.965 177.349 175.328 0.094 0.000 1.035 87 H CA 1.135 57.265 56.048 0.136 0.000 1.349 87 H CB -0.061 29.855 29.762 0.257 0.000 1.425 87 H HN 0.489 nan 8.280 nan 0.000 0.539 88 A N -0.067 122.853 122.820 0.167 0.000 1.909 88 A HA -0.011 -5.377 4.320 -16.144 0.000 0.209 88 A C 1.692 179.245 177.584 -0.051 0.000 1.247 88 A CA 0.563 52.615 52.037 0.025 0.000 0.660 88 A CB -0.202 18.768 19.000 -0.051 0.000 0.910 88 A HN 0.400 nan 8.150 nan 0.000 0.465 89 H N -0.717 118.347 119.070 -0.010 0.000 2.343 89 H HA 0.019 -5.111 4.556 -16.144 0.000 0.303 89 H C 1.912 177.232 175.328 -0.013 0.000 1.068 89 H CA 1.348 57.383 56.048 -0.021 0.000 1.359 89 H CB 0.154 29.890 29.762 -0.042 0.000 1.402 89 H HN 0.288 nan 8.280 nan 0.000 0.515 90 K N 1.340 121.810 120.400 0.117 0.000 2.017 90 K HA 0.002 -5.365 4.320 -16.144 0.000 0.207 90 K C 2.271 178.887 176.600 0.027 0.000 1.035 90 K CA 0.524 56.839 56.287 0.046 0.000 0.947 90 K CB -0.201 32.306 32.500 0.010 0.000 0.749 90 K HN 0.149 nan 8.250 nan 0.000 0.443 91 L N 0.517 121.751 121.223 0.019 0.000 2.240 91 L HA 0.078 -5.269 4.340 -16.144 0.000 0.211 91 L C 0.557 177.496 176.870 0.117 0.000 1.106 91 L CA 0.366 55.233 54.840 0.044 0.000 0.793 91 L CB -0.180 41.877 42.059 -0.004 0.000 0.927 91 L HN 0.275 nan 8.230 nan 0.000 0.446 92 R N -0.141 120.419 120.500 0.100 0.000 3.336 92 R HA -0.129 -5.476 4.340 -16.144 0.000 0.260 92 R C -0.499 175.914 176.300 0.189 0.000 1.032 92 R CA -0.152 56.011 56.100 0.106 0.000 0.693 92 R CB -2.265 28.076 30.300 0.068 0.000 1.134 92 R HN 0.086 nan 8.270 nan 0.000 0.433 93 V N 1.356 121.389 119.914 0.198 0.000 2.540 93 V HA -0.042 -5.609 4.120 -16.144 0.000 0.297 93 V C 1.209 177.425 176.094 0.202 0.000 1.024 93 V CA 0.103 62.492 62.300 0.147 0.000 1.105 93 V CB 0.864 32.737 31.823 0.083 0.000 0.938 93 V HN 0.189 nan 8.190 nan 0.000 0.482 94 D N 7.233 127.773 120.400 0.234 0.000 2.487 94 D HA 0.042 -5.004 4.640 -16.144 0.000 0.243 94 D C -1.453 174.955 176.300 0.179 0.000 1.154 94 D CA -1.453 52.653 54.000 0.175 0.000 0.876 94 D CB 1.802 42.716 40.800 0.190 0.000 1.161 94 D HN 0.261 nan 8.370 nan 0.000 0.478 95 P HA -0.175 nan 4.420 nan 0.000 0.218 95 P C 1.546 178.924 177.300 0.130 0.000 1.146 95 P CA 0.956 64.105 63.100 0.082 0.000 0.813 95 P CB 0.020 31.701 31.700 -0.031 0.000 0.778 96 V N -2.171 117.793 119.914 0.083 0.000 2.392 96 V HA -0.302 -5.868 4.120 -16.144 0.000 0.249 96 V C 1.661 177.763 176.094 0.012 0.000 1.059 96 V CA 2.249 64.568 62.300 0.031 0.000 1.051 96 V CB -1.989 29.840 31.823 0.009 0.000 0.658 96 V HN 0.052 nan 8.190 nan 0.000 0.455 97 N N 0.257 118.985 118.700 0.047 0.000 2.223 97 N HA -0.033 -4.979 4.740 -16.144 0.000 0.185 97 N C 1.526 176.967 175.510 -0.115 0.000 1.016 97 N CA 1.720 54.737 53.050 -0.055 0.000 0.863 97 N CB -0.410 38.005 38.487 -0.120 0.000 0.983 97 N HN 0.538 nan 8.380 nan 0.000 0.429 98 F N 1.312 121.201 119.950 -0.101 0.000 2.186 98 F HA -0.020 -5.182 4.527 -16.148 0.000 0.299 98 F C 2.037 177.790 175.800 -0.078 0.000 1.090 98 F CA 0.998 58.940 58.000 -0.096 0.000 1.307 98 F CB -0.055 38.884 39.000 -0.103 0.000 1.019 98 F HN -0.075 nan 8.300 nan 0.000 0.489 99 K N 0.079 120.533 120.400 0.090 0.000 2.148 99 K HA -0.100 -5.467 4.320 -16.144 0.000 0.204 99 K C 1.956 178.543 176.600 -0.022 0.000 1.050 99 K CA 1.075 57.377 56.287 0.025 0.000 0.942 99 K CB -0.279 32.211 32.500 -0.017 0.000 0.724 99 K HN 0.286 nan 8.250 nan 0.000 0.446 100 L N 0.333 121.478 121.223 -0.130 0.000 2.109 100 L HA -0.125 -5.471 4.340 -16.144 0.000 0.207 100 L C 2.299 179.161 176.870 -0.012 0.000 1.086 100 L CA 0.397 55.089 54.840 -0.247 0.000 0.760 100 L CB -0.309 41.434 42.059 -0.527 0.000 0.910 100 L HN 0.151 nan 8.230 nan 0.000 0.437 101 L N -0.740 120.445 121.223 -0.063 0.000 2.109 101 L HA -0.106 -5.452 4.340 -16.144 0.000 0.207 101 L C 2.544 179.417 176.870 0.004 0.000 1.086 101 L CA 1.628 56.430 54.840 -0.064 0.000 0.760 101 L CB -0.403 41.549 42.059 -0.178 0.000 0.910 101 L HN 0.056 nan 8.230 nan 0.000 0.437 102 S N -1.187 114.536 115.700 0.039 0.000 2.356 102 S HA -0.266 -5.483 4.470 -16.144 0.000 0.223 102 S C 1.940 176.619 174.600 0.132 0.000 1.032 102 S CA 1.447 59.699 58.200 0.086 0.000 1.005 102 S CB -0.643 62.614 63.200 0.094 0.000 0.867 102 S HN 0.763 nan 8.310 nan 0.000 0.449 103 H N 1.829 120.939 119.070 0.067 0.000 2.319 103 H HA -0.025 -5.154 4.556 -16.141 0.000 0.299 103 H C 2.140 177.524 175.328 0.093 0.000 1.092 103 H CA 2.042 58.150 56.048 0.099 0.000 1.302 103 H CB -0.625 29.204 29.762 0.111 0.000 1.373 103 H HN 0.221 nan 8.280 nan 0.000 0.497 104 S N -0.088 115.586 115.700 -0.043 0.000 2.370 104 S HA -0.160 -5.377 4.470 -16.144 0.000 0.226 104 S C 2.237 176.765 174.600 -0.120 0.000 1.033 104 S CA 1.288 59.422 58.200 -0.109 0.000 1.011 104 S CB -0.521 62.682 63.200 0.006 0.000 0.852 104 S HN 0.339 nan 8.310 nan 0.000 0.457 105 L N 1.310 122.510 121.223 -0.038 0.000 2.017 105 L HA -0.066 -5.412 4.340 -16.144 0.000 0.208 105 L C 2.132 178.978 176.870 -0.039 0.000 1.073 105 L CA 1.377 56.221 54.840 0.007 0.000 0.745 105 L CB -0.383 41.736 42.059 0.099 0.000 0.894 105 L HN 0.302 nan 8.230 nan 0.000 0.432 106 L N -2.006 119.194 121.223 -0.038 0.000 2.046 106 L HA -0.220 -5.567 4.340 -16.144 0.000 0.208 106 L C 2.416 179.060 176.870 -0.377 0.000 1.077 106 L CA 0.845 55.630 54.840 -0.092 0.000 0.747 106 L CB -0.627 41.471 42.059 0.065 0.000 0.896 106 L HN 0.098 nan 8.230 nan 0.000 0.432 107 V N -0.368 119.337 119.914 -0.349 0.000 2.287 107 V HA -0.312 -5.878 4.120 -16.144 0.000 0.248 107 V C 2.576 178.460 176.094 -0.349 0.000 1.053 107 V CA 2.454 64.535 62.300 -0.365 0.000 1.027 107 V CB -0.797 30.814 31.823 -0.353 0.000 0.646 107 V HN 0.487 nan 8.190 nan 0.000 0.447 108 T N 0.483 114.874 114.554 -0.271 0.000 2.708 108 T HA -0.149 -5.485 4.350 -16.144 0.000 0.266 108 T C 1.879 176.369 174.700 -0.349 0.000 1.037 108 T CA 1.688 63.651 62.100 -0.228 0.000 1.146 108 T CB -0.331 68.444 68.868 -0.155 0.000 0.865 108 T HN 0.303 nan 8.240 nan 0.000 0.435 109 L N 0.733 121.717 121.223 -0.399 0.000 2.046 109 L HA -0.079 -5.425 4.340 -16.144 0.000 0.208 109 L C 3.081 179.579 176.870 -0.619 0.000 1.077 109 L CA 1.197 55.779 54.840 -0.430 0.000 0.747 109 L CB -0.747 41.222 42.059 -0.150 0.000 0.896 109 L HN 0.248 nan 8.230 nan 0.000 0.432 110 A N 0.274 122.461 122.820 -1.055 0.000 1.902 110 A HA -0.232 -5.598 4.320 -16.144 0.000 0.217 110 A C 2.562 179.858 177.584 -0.481 0.000 1.181 110 A CA 2.084 53.484 52.037 -1.061 0.000 0.623 110 A CB -0.690 17.663 19.000 -1.078 0.000 0.818 110 A HN 0.523 nan 8.150 nan 0.000 0.443 111 S N -1.039 114.407 115.700 -0.424 0.000 2.383 111 S HA -0.188 -5.405 4.470 -16.144 0.000 0.227 111 S C 1.830 176.182 174.600 -0.413 0.000 1.026 111 S CA 1.334 59.309 58.200 -0.375 0.000 0.981 111 S CB -0.773 62.192 63.200 -0.392 0.000 0.818 111 S HN 0.707 nan 8.310 nan 0.000 0.472 112 H N 0.630 119.476 119.070 -0.374 0.000 2.525 112 H HA 0.350 -4.790 4.556 -16.159 0.000 0.275 112 H C 0.253 175.458 175.328 -0.205 0.000 0.984 112 H CA 0.716 56.565 56.048 -0.331 0.000 1.264 112 H CB 0.271 29.664 29.762 -0.614 0.000 1.432 112 H HN 0.390 nan 8.280 nan 0.000 0.549 113 L N 2.422 123.595 121.223 -0.083 0.000 2.732 113 L HA 0.211 -5.135 4.340 -16.144 0.000 0.246 113 L C -1.764 175.125 176.870 0.033 0.000 1.407 113 L CA -1.247 53.595 54.840 0.003 0.000 0.861 113 L CB 1.347 43.445 42.059 0.066 0.000 1.161 113 L HN -0.067 nan 8.230 nan 0.000 0.510 114 P HA -0.068 nan 4.420 nan 0.000 0.222 114 P C 1.201 178.541 177.300 0.067 0.000 1.147 114 P CA 1.003 64.116 63.100 0.022 0.000 0.790 114 P CB 0.522 32.208 31.700 -0.022 0.000 0.780 115 S N -0.310 115.423 115.700 0.054 0.000 2.425 115 S HA -0.016 -5.232 4.470 -16.144 0.000 0.225 115 S C 1.459 176.101 174.600 0.069 0.000 1.024 115 S CA 0.819 59.050 58.200 0.052 0.000 0.951 115 S CB -0.402 62.818 63.200 0.033 0.000 0.796 115 S HN 0.219 nan 8.310 nan 0.000 0.498 116 D N 0.084 120.538 120.400 0.091 0.000 2.346 116 D HA 0.107 -4.939 4.640 -16.144 0.000 0.206 116 D C -0.034 176.346 176.300 0.132 0.000 1.001 116 D CA 0.230 54.287 54.000 0.095 0.000 0.871 116 D CB 0.043 40.898 40.800 0.091 0.000 0.943 116 D HN 0.290 nan 8.370 nan 0.000 0.518 117 F N 3.211 123.167 119.950 0.011 0.000 2.669 117 F HA 0.067 4.568 4.527 -0.044 0.000 0.353 117 F C 0.849 176.672 175.800 0.038 0.000 1.192 117 F CA -0.551 57.458 58.000 0.014 0.000 1.317 117 F CB -0.507 38.478 39.000 -0.026 0.000 1.652 117 F HN -0.279 nan 8.300 nan 0.000 0.608 118 T N 0.512 115.026 114.554 -0.068 0.000 2.802 118 T HA 0.133 -5.204 4.350 -16.144 0.000 0.305 118 T C -1.528 173.096 174.700 -0.127 0.000 1.053 118 T CA -1.328 60.740 62.100 -0.053 0.000 1.058 118 T CB 0.835 69.682 68.868 -0.035 0.000 0.988 118 T HN 0.117 nan 8.240 nan 0.000 0.539 119 P HA -0.044 nan 4.420 nan 0.000 0.216 119 P C 1.623 178.875 177.300 -0.080 0.000 1.150 119 P CA 1.462 64.541 63.100 -0.034 0.000 0.837 119 P CB -0.314 31.378 31.700 -0.014 0.000 0.786 120 A N -0.828 121.948 122.820 -0.073 0.000 1.930 120 A HA -0.115 -5.481 4.320 -16.144 0.000 0.217 120 A C 2.324 179.857 177.584 -0.084 0.000 1.175 120 A CA 1.493 53.490 52.037 -0.066 0.000 0.627 120 A CB -1.559 17.414 19.000 -0.045 0.000 0.815 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.629 119.205 119.914 -0.133 0.000 2.358 121 V HA -0.266 -5.832 4.120 -16.144 0.000 0.246 121 V C 2.368 178.321 176.094 -0.235 0.000 1.047 121 V CA 2.174 64.375 62.300 -0.166 0.000 1.035 121 V CB -0.977 30.737 31.823 -0.181 0.000 0.658 121 V HN 0.847 nan 8.190 nan 0.000 0.452 122 H N 0.209 118.923 119.070 -0.593 0.000 2.319 122 H HA -0.224 -5.306 4.556 -16.063 0.000 0.297 122 H C 2.263 177.501 175.328 -0.149 0.000 1.097 122 H CA 1.558 57.275 56.048 -0.551 0.000 1.285 122 H CB 0.080 29.543 29.762 -0.498 0.000 1.368 122 H HN 0.425 nan 8.280 nan 0.000 0.495 123 A N -0.023 122.776 122.820 -0.036 0.000 1.908 123 A HA -0.180 -5.546 4.320 -16.144 0.000 0.218 123 A C 2.585 180.185 177.584 0.027 0.000 1.181 123 A CA 1.922 53.931 52.037 -0.046 0.000 0.627 123 A CB -0.733 18.224 19.000 -0.072 0.000 0.818 123 A HN 0.494 nan 8.150 nan 0.000 0.445 124 S N -0.372 115.340 115.700 0.021 0.000 2.387 124 S HA 0.002 -5.214 4.470 -16.144 0.000 0.226 124 S C 1.806 176.479 174.600 0.121 0.000 1.026 124 S CA 1.170 59.398 58.200 0.047 0.000 0.972 124 S CB -0.369 62.835 63.200 0.007 0.000 0.814 124 S HN 0.486 nan 8.310 nan 0.000 0.477 125 L N 1.159 122.468 121.223 0.143 0.000 2.093 125 L HA -0.140 -5.487 4.340 -16.144 0.000 0.208 125 L C 2.347 179.405 176.870 0.314 0.000 1.085 125 L CA 1.355 56.358 54.840 0.272 0.000 0.755 125 L CB -0.503 41.728 42.059 0.286 0.000 0.904 125 L HN 0.286 nan 8.230 nan 0.000 0.435 126 D N 0.217 120.772 120.400 0.257 0.000 2.092 126 D HA -0.219 -5.265 4.640 -16.144 0.000 0.193 126 D C 2.156 178.542 176.300 0.144 0.000 0.994 126 D CA 1.508 55.636 54.000 0.214 0.000 0.828 126 D CB 0.165 41.084 40.800 0.199 0.000 0.963 126 D HN 0.085 nan 8.370 nan 0.000 0.450 127 K N -0.873 119.604 120.400 0.127 0.000 2.057 127 K HA -0.129 -5.495 4.320 -16.144 0.000 0.207 127 K C 2.081 178.747 176.600 0.111 0.000 1.049 127 K CA 1.072 57.413 56.287 0.091 0.000 0.931 127 K CB -0.383 32.162 32.500 0.075 0.000 0.714 127 K HN 0.225 nan 8.250 nan 0.000 0.440 128 F N 1.851 121.810 119.950 0.015 0.000 2.095 128 F HA -0.174 -5.340 4.527 -16.155 0.000 0.298 128 F C 1.644 177.444 175.800 -0.001 0.000 1.104 128 F CA 1.402 59.399 58.000 -0.004 0.000 1.232 128 F CB -0.264 38.730 39.000 -0.009 0.000 0.987 128 F HN -0.113 nan 8.300 nan 0.000 0.475 129 L N -0.047 121.052 121.223 -0.205 0.000 2.109 129 L HA -0.085 -5.432 4.340 -16.144 0.000 0.207 129 L C 2.837 179.606 176.870 -0.168 0.000 1.086 129 L CA 0.941 55.605 54.840 -0.293 0.000 0.760 129 L CB -1.229 40.807 42.059 -0.038 0.000 0.910 129 L HN 0.260 nan 8.230 nan 0.000 0.437 130 A N 0.206 122.984 122.820 -0.071 0.000 1.908 130 A HA -0.231 -5.597 4.320 -16.144 0.000 0.218 130 A C 2.110 179.630 177.584 -0.107 0.000 1.181 130 A CA 1.887 53.889 52.037 -0.058 0.000 0.627 130 A CB -0.621 18.368 19.000 -0.018 0.000 0.818 130 A HN 0.462 nan 8.150 nan 0.000 0.445 131 N N -0.112 118.514 118.700 -0.123 0.000 2.142 131 N HA -0.108 -5.054 4.740 -16.144 0.000 0.186 131 N C 1.773 177.171 175.510 -0.186 0.000 1.023 131 N CA 1.553 54.526 53.050 -0.128 0.000 0.852 131 N CB -0.168 38.275 38.487 -0.073 0.000 0.998 131 N HN 0.278 nan 8.380 nan 0.000 0.424 132 V N 1.243 120.980 119.914 -0.295 0.000 2.295 132 V HA -0.197 -5.763 4.120 -16.144 0.000 0.246 132 V C 2.253 178.221 176.094 -0.211 0.000 1.049 132 V CA 1.512 63.640 62.300 -0.288 0.000 1.024 132 V CB -0.553 30.995 31.823 -0.459 0.000 0.648 132 V HN 0.267 nan 8.190 nan 0.000 0.447 133 S N -0.469 115.114 115.700 -0.194 0.000 2.383 133 S HA -0.217 -5.433 4.470 -16.144 0.000 0.229 133 S C 2.056 176.393 174.600 -0.439 0.000 1.030 133 S CA 1.956 59.971 58.200 -0.309 0.000 1.002 133 S CB -0.446 62.677 63.200 -0.128 0.000 0.829 133 S HN 0.683 nan 8.310 nan 0.000 0.467 134 T N 2.113 116.513 114.554 -0.257 0.000 2.708 134 T HA -0.054 -5.390 4.350 -16.144 0.000 0.266 134 T C 1.963 176.560 174.700 -0.171 0.000 1.037 134 T CA 1.240 63.218 62.100 -0.204 0.000 1.146 134 T CB -0.423 68.362 68.868 -0.139 0.000 0.865 134 T HN 0.191 nan 8.240 nan 0.000 0.435 135 V N 1.744 121.574 119.914 -0.141 0.000 2.343 135 V HA -0.102 -5.668 4.120 -16.144 0.000 0.247 135 V C 2.481 178.594 176.094 0.031 0.000 1.051 135 V CA 1.341 63.620 62.300 -0.035 0.000 1.036 135 V CB -0.591 31.207 31.823 -0.042 0.000 0.654 135 V HN 0.449 nan 8.190 nan 0.000 0.451 136 L N 0.630 121.771 121.223 -0.137 0.000 2.217 136 L HA -0.076 -5.422 4.340 -16.144 0.000 0.211 136 L C 2.453 179.196 176.870 -0.213 0.000 1.107 136 L CA 2.142 56.891 54.840 -0.151 0.000 0.783 136 L CB -1.176 40.738 42.059 -0.243 0.000 0.919 136 L HN 0.619 nan 8.230 nan 0.000 0.442 137 T N -5.166 109.162 114.554 -0.376 0.000 3.107 137 T HA 0.102 -5.235 4.350 -16.144 0.000 0.249 137 T C 0.897 175.523 174.700 -0.123 0.000 1.096 137 T CA -0.172 61.753 62.100 -0.292 0.000 1.012 137 T CB 0.153 68.772 68.868 -0.415 0.000 0.977 137 T HN -0.011 nan 8.240 nan 0.000 0.527 138 S N 1.630 117.312 115.700 -0.031 0.000 2.525 138 S HA 0.433 -4.784 4.470 -16.144 0.000 0.278 138 S C -0.258 174.395 174.600 0.089 0.000 1.234 138 S CA -0.826 57.415 58.200 0.068 0.000 1.058 138 S CB 1.124 64.426 63.200 0.170 0.000 0.983 138 S HN 0.344 nan 8.310 nan 0.000 0.495 139 K N 2.600 122.998 120.400 -0.002 0.000 2.268 139 K HA 0.264 -5.103 4.320 -16.144 0.000 0.276 139 K C -0.452 176.213 176.600 0.107 0.000 1.080 139 K CA -0.282 55.963 56.287 -0.070 0.000 0.910 139 K CB 0.426 32.725 32.500 -0.335 0.000 1.163 139 K HN 0.838 nan 8.250 nan 0.000 0.465 140 Y N -0.005 120.361 120.300 0.110 0.000 2.666 140 Y HA 0.376 -4.760 4.550 -16.144 0.000 0.260 140 Y C 0.119 176.055 175.900 0.060 0.000 1.089 140 Y CA -1.020 57.114 58.100 0.058 0.000 1.246 140 Y CB 0.291 38.764 38.460 0.023 0.000 1.353 140 Y HN 0.152 nan 8.280 nan 0.000 0.558 141 R N 0.000 120.420 120.500 -0.133 0.000 2.786 141 R HA 0.000 -5.346 4.340 -16.144 0.000 0.208 141 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 141 R CB 0.000 30.144 30.300 -0.261 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535