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 1yvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 2.716 123.953 121.223 0.023 0.000 3.147 2 L HA -0.149 4.191 4.340 0.000 0.000 0.550 2 L C 0.524 177.408 176.870 0.023 0.000 1.001 2 L CA 0.572 55.433 54.840 0.036 0.000 1.283 2 L CB -0.698 41.397 42.059 0.061 0.000 1.248 2 L HN 0.711 nan 8.230 nan 0.000 0.613 3 S N 2.645 118.355 115.700 0.017 0.000 2.645 3 S HA 0.512 4.982 4.470 0.000 0.000 0.266 3 S C -1.538 173.066 174.600 0.007 0.000 1.258 3 S CA -1.013 57.193 58.200 0.009 0.000 0.990 3 S CB 1.500 64.702 63.200 0.004 0.000 0.967 3 S HN 0.399 nan 8.310 nan 0.000 0.556 4 P HA -0.047 nan 4.420 nan 0.000 0.215 4 P C 1.638 178.936 177.300 -0.003 0.000 1.153 4 P CA 2.009 65.109 63.100 -0.000 0.000 0.853 4 P CB -0.309 31.390 31.700 -0.001 0.000 0.788 5 A N -0.076 122.742 122.820 -0.003 0.000 1.908 5 A HA -0.234 4.086 4.320 0.000 0.000 0.218 5 A C 2.021 179.602 177.584 -0.006 0.000 1.181 5 A CA 2.103 54.137 52.037 -0.005 0.000 0.627 5 A CB -1.440 17.556 19.000 -0.006 0.000 0.818 5 A HN 0.111 nan 8.150 nan 0.000 0.445 6 D N -0.187 120.213 120.400 -0.001 0.000 2.117 6 D HA -0.129 4.511 4.640 0.000 0.000 0.197 6 D C 1.919 178.214 176.300 -0.010 0.000 0.987 6 D CA 1.457 55.459 54.000 0.004 0.000 0.829 6 D CB -0.269 40.545 40.800 0.023 0.000 0.961 6 D HN 0.512 nan 8.370 nan 0.000 0.460 7 K N 0.121 120.515 120.400 -0.009 0.000 2.057 7 K HA -0.068 4.252 4.320 0.000 0.000 0.207 7 K C 2.219 178.793 176.600 -0.042 0.000 1.049 7 K CA 1.205 57.475 56.287 -0.030 0.000 0.931 7 K CB -0.154 32.337 32.500 -0.014 0.000 0.714 7 K HN 0.029 nan 8.250 nan 0.000 0.440 8 T N 1.419 115.958 114.554 -0.024 0.000 2.708 8 T HA -0.106 4.244 4.350 0.000 0.000 0.266 8 T C 1.562 176.251 174.700 -0.018 0.000 1.037 8 T CA 1.383 63.472 62.100 -0.019 0.000 1.146 8 T CB -0.274 68.588 68.868 -0.010 0.000 0.865 8 T HN 0.191 nan 8.240 nan 0.000 0.435 9 N N 0.898 119.588 118.700 -0.018 0.000 2.120 9 N HA -0.063 4.677 4.740 0.000 0.000 0.188 9 N C 1.969 177.469 175.510 -0.016 0.000 1.024 9 N CA 0.761 53.805 53.050 -0.010 0.000 0.852 9 N CB -0.806 37.674 38.487 -0.010 0.000 1.003 9 N HN 0.199 nan 8.380 nan 0.000 0.424 10 V N 1.685 121.560 119.914 -0.064 0.000 2.358 10 V HA -0.186 3.934 4.120 0.000 0.000 0.246 10 V C 2.119 178.158 176.094 -0.091 0.000 1.047 10 V CA 1.477 63.689 62.300 -0.146 0.000 1.035 10 V CB -0.348 31.250 31.823 -0.376 0.000 0.658 10 V HN 0.326 nan 8.190 nan 0.000 0.452 11 K N 0.346 120.699 120.400 -0.078 0.000 2.097 11 K HA -0.124 4.196 4.320 0.000 0.000 0.206 11 K C 2.295 178.925 176.600 0.050 0.000 1.049 11 K CA 1.448 57.728 56.287 -0.011 0.000 0.933 11 K CB -0.402 32.083 32.500 -0.024 0.000 0.717 11 K HN 0.478 nan 8.250 nan 0.000 0.442 12 A N 1.701 124.540 122.820 0.031 0.000 1.877 12 A HA -0.103 4.217 4.320 0.000 0.000 0.216 12 A C 2.416 180.041 177.584 0.068 0.000 1.186 12 A CA 1.851 53.912 52.037 0.040 0.000 0.620 12 A CB -0.703 18.313 19.000 0.026 0.000 0.822 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 A N -1.708 121.169 122.820 0.095 0.000 1.873 13 A HA -0.160 4.160 4.320 0.000 0.000 0.215 13 A C 2.162 179.855 177.584 0.182 0.000 1.186 13 A CA 1.243 53.364 52.037 0.139 0.000 0.616 13 A CB -0.926 18.177 19.000 0.172 0.000 0.823 13 A HN 0.817 nan 8.150 nan 0.000 0.442 14 W N 0.778 122.066 121.300 -0.021 0.000 2.374 14 W HA -0.139 4.521 4.660 0.000 0.000 0.288 14 W C 2.077 178.592 176.519 -0.007 0.000 1.218 14 W CA 1.225 58.560 57.345 -0.017 0.000 1.245 14 W CB -0.232 29.178 29.460 -0.083 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 G N 0.700 109.546 108.800 0.076 0.000 2.450 15 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 15 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 15 G C 1.545 176.408 174.900 -0.062 0.000 1.130 15 G CA 0.685 45.781 45.100 -0.007 0.000 0.760 15 G HN 0.035 nan 8.290 nan 0.000 0.557 16 K N 0.293 120.673 120.400 -0.034 0.000 2.296 16 K HA 0.107 4.427 4.320 0.000 0.000 0.200 16 K C 2.553 179.114 176.600 -0.064 0.000 1.048 16 K CA 0.220 56.493 56.287 -0.024 0.000 0.966 16 K CB -0.308 32.207 32.500 0.025 0.000 0.754 16 K HN 0.300 nan 8.250 nan 0.000 0.466 17 V N 0.590 120.396 119.914 -0.180 0.000 2.343 17 V HA -0.175 3.945 4.120 0.000 0.000 0.247 17 V C 1.760 177.658 176.094 -0.327 0.000 1.051 17 V CA 1.626 63.740 62.300 -0.310 0.000 1.036 17 V CB -1.173 30.227 31.823 -0.706 0.000 0.654 17 V HN 0.554 nan 8.190 nan 0.000 0.451 18 G N 0.294 108.900 108.800 -0.324 0.000 2.634 18 G HA2 -0.344 3.616 3.960 0.000 0.000 0.309 18 G HA3 -0.344 3.616 3.960 0.000 0.000 0.309 18 G C 1.103 175.810 174.900 -0.323 0.000 1.265 18 G CA 0.720 45.667 45.100 -0.255 0.000 0.998 18 G HN 1.159 nan 8.290 nan 0.000 0.551 19 A N -1.163 121.453 122.820 -0.339 0.000 2.178 19 A HA 0.058 4.378 4.320 0.000 0.000 0.218 19 A C 1.778 179.034 177.584 -0.548 0.000 1.157 19 A CA 2.055 53.849 52.037 -0.404 0.000 0.689 19 A CB -0.555 18.203 19.000 -0.405 0.000 0.787 19 A HN 0.723 nan 8.150 nan 0.000 0.465 20 H N -0.767 118.006 119.070 -0.495 0.000 2.547 20 H HA 0.213 4.769 4.556 0.000 0.000 0.266 20 H C 2.336 177.118 175.328 -0.909 0.000 0.988 20 H CA 0.611 56.187 56.048 -0.786 0.000 1.147 20 H CB -0.238 28.781 29.762 -1.237 0.000 1.365 20 H HN 0.562 nan 8.280 nan 0.000 0.589 21 A N 1.231 123.706 122.820 -0.576 0.000 1.882 21 A HA -0.250 4.070 4.320 0.000 0.000 0.220 21 A C 2.807 180.284 177.584 -0.178 0.000 1.253 21 A CA 2.219 53.999 52.037 -0.427 0.000 0.664 21 A CB -1.323 17.515 19.000 -0.270 0.000 0.838 21 A HN 0.479 nan 8.150 nan 0.000 0.460 22 G N -1.090 107.631 108.800 -0.132 0.000 2.422 22 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 22 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 22 G C 1.487 176.371 174.900 -0.025 0.000 1.146 22 G CA 1.164 46.239 45.100 -0.042 0.000 0.769 22 G HN 0.744 nan 8.290 nan 0.000 0.547 23 E N -0.591 119.560 120.200 -0.081 0.000 2.077 23 E HA -0.184 4.166 4.350 0.000 0.000 0.193 23 E C 2.057 178.746 176.600 0.147 0.000 0.989 23 E CA 0.875 57.280 56.400 0.008 0.000 0.800 23 E CB -0.221 29.477 29.700 -0.005 0.000 0.746 23 E HN 0.476 nan 8.360 nan 0.000 0.452 24 Y N 0.181 120.432 120.300 -0.081 0.000 2.314 24 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 24 Y C 2.517 178.426 175.900 0.016 0.000 1.129 24 Y CA 0.928 58.982 58.100 -0.076 0.000 1.201 24 Y CB -1.200 37.182 38.460 -0.131 0.000 0.999 24 Y HN 0.175 nan 8.280 nan 0.000 0.541 25 G N -0.212 108.707 108.800 0.199 0.000 2.418 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 25 G C 1.969 176.928 174.900 0.098 0.000 1.158 25 G CA 1.212 46.406 45.100 0.157 0.000 0.771 25 G HN 0.438 nan 8.290 nan 0.000 0.545 26 A N 0.641 123.514 122.820 0.088 0.000 1.898 26 A HA -0.007 4.313 4.320 0.000 0.000 0.216 26 A C 2.156 179.777 177.584 0.061 0.000 1.181 26 A CA 1.992 54.070 52.037 0.068 0.000 0.620 26 A CB -0.449 18.581 19.000 0.050 0.000 0.819 26 A HN 0.493 nan 8.150 nan 0.000 0.442 27 E N -0.042 120.211 120.200 0.089 0.000 2.077 27 E HA -0.114 4.236 4.350 0.000 0.000 0.193 27 E C 2.088 178.705 176.600 0.028 0.000 0.989 27 E CA 1.018 57.468 56.400 0.084 0.000 0.800 27 E CB -0.260 29.512 29.700 0.121 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 A N 1.083 123.919 122.820 0.026 0.000 1.902 28 A HA -0.148 4.172 4.320 0.000 0.000 0.217 28 A C 2.201 179.718 177.584 -0.111 0.000 1.181 28 A CA 1.117 53.142 52.037 -0.020 0.000 0.623 28 A CB -0.647 18.368 19.000 0.025 0.000 0.818 28 A HN 0.318 nan 8.150 nan 0.000 0.443 29 L N -0.878 120.251 121.223 -0.157 0.000 2.017 29 L HA -0.229 4.111 4.340 0.000 0.000 0.208 29 L C 2.710 179.217 176.870 -0.606 0.000 1.073 29 L CA 1.979 56.542 54.840 -0.462 0.000 0.745 29 L CB -0.508 41.368 42.059 -0.305 0.000 0.894 29 L HN 0.629 nan 8.230 nan 0.000 0.432 30 E N 0.360 120.467 120.200 -0.155 0.000 2.085 30 E HA -0.260 4.090 4.350 0.000 0.000 0.194 30 E C 2.336 178.943 176.600 0.011 0.000 0.994 30 E CA 1.276 57.710 56.400 0.057 0.000 0.801 30 E CB 0.056 29.843 29.700 0.145 0.000 0.743 30 E HN 0.334 nan 8.360 nan 0.000 0.453 31 R N -0.082 120.397 120.500 -0.035 0.000 2.105 31 R HA -0.137 4.203 4.340 0.000 0.000 0.239 31 R C 2.540 178.827 176.300 -0.022 0.000 1.135 31 R CA 1.730 57.811 56.100 -0.031 0.000 0.967 31 R CB -0.326 29.947 30.300 -0.046 0.000 0.861 31 R HN 0.366 nan 8.270 nan 0.000 0.442 32 M N -0.054 119.505 119.600 -0.069 0.000 2.099 32 M HA -0.152 4.328 4.480 0.000 0.000 0.262 32 M C 1.308 177.679 176.300 0.119 0.000 1.067 32 M CA 1.747 57.073 55.300 0.044 0.000 1.124 32 M CB 0.010 32.514 32.600 -0.161 0.000 1.353 32 M HN 0.018 nan 8.290 nan 0.000 0.410 33 F N 0.602 120.615 119.950 0.106 0.000 2.171 33 F HA -0.138 4.389 4.527 0.000 0.000 0.300 33 F C 2.085 177.915 175.800 0.050 0.000 1.090 33 F CA 1.137 59.190 58.000 0.088 0.000 1.293 33 F CB -1.108 37.922 39.000 0.049 0.000 1.013 33 F HN 0.146 nan 8.300 nan 0.000 0.486 34 L N -1.404 119.933 121.223 0.190 0.000 2.095 34 L HA -0.133 4.207 4.340 0.000 0.000 0.204 34 L C 2.406 179.245 176.870 -0.052 0.000 1.080 34 L CA 1.113 55.992 54.840 0.065 0.000 0.759 34 L CB -0.727 41.352 42.059 0.033 0.000 0.914 34 L HN 0.015 nan 8.230 nan 0.000 0.439 35 S N -0.756 114.839 115.700 -0.175 0.000 2.395 35 S HA 0.032 4.502 4.470 0.000 0.000 0.225 35 S C 0.323 174.481 174.600 -0.736 0.000 1.027 35 S CA 0.837 58.711 58.200 -0.543 0.000 0.965 35 S CB 0.039 62.707 63.200 -0.886 0.000 0.812 35 S HN 0.174 nan 8.310 nan 0.000 0.482 36 F N 0.686 120.699 119.950 0.104 0.000 2.550 36 F HA 0.406 4.933 4.527 -0.000 0.000 0.348 36 F C -2.287 173.601 175.800 0.147 0.000 1.219 36 F CA -2.510 55.554 58.000 0.107 0.000 1.203 36 F CB 0.946 40.004 39.000 0.097 0.000 1.436 36 F HN -0.052 nan 8.300 nan 0.000 0.541 37 P HA -0.219 nan 4.420 nan 0.000 0.218 37 P C 1.796 179.222 177.300 0.210 0.000 1.146 37 P CA 1.969 65.183 63.100 0.190 0.000 0.820 37 P CB -0.069 31.698 31.700 0.111 0.000 0.778 38 T N -3.893 110.793 114.554 0.219 0.000 2.849 38 T HA -0.185 4.165 4.350 0.000 0.000 0.270 38 T C 1.710 176.573 174.700 0.271 0.000 1.066 38 T CA 1.945 64.162 62.100 0.195 0.000 1.130 38 T CB -1.820 67.153 68.868 0.175 0.000 0.864 38 T HN 0.256 nan 8.240 nan 0.000 0.481 39 T N -0.082 114.694 114.554 0.371 0.000 3.035 39 T HA 0.071 4.421 4.350 0.000 0.000 0.268 39 T C 1.770 176.849 174.700 0.632 0.000 1.109 39 T CA 0.564 62.977 62.100 0.522 0.000 1.119 39 T CB -0.453 68.694 68.868 0.464 0.000 0.900 39 T HN 0.466 nan 8.240 nan 0.000 0.503 40 K N 1.343 121.991 120.400 0.414 0.000 2.209 40 K HA -0.068 4.252 4.320 0.000 0.000 0.204 40 K C 2.634 179.334 176.600 0.167 0.000 1.048 40 K CA 1.614 58.011 56.287 0.184 0.000 0.940 40 K CB -0.489 32.016 32.500 0.008 0.000 0.729 40 K HN 0.674 nan 8.250 nan 0.000 0.451 41 T N -1.728 112.895 114.554 0.114 0.000 2.977 41 T HA -0.151 4.199 4.350 0.000 0.000 0.271 41 T C 1.545 176.136 174.700 -0.182 0.000 1.105 41 T CA 0.834 62.896 62.100 -0.064 0.000 1.116 41 T CB -0.336 68.437 68.868 -0.159 0.000 0.878 41 T HN 0.184 nan 8.240 nan 0.000 0.509 42 Y N 0.362 120.632 120.300 -0.050 0.000 2.561 42 Y HA 0.335 4.885 4.550 -0.000 0.000 0.291 42 Y C 0.391 175.879 175.900 -0.686 0.000 1.141 42 Y CA -0.267 57.615 58.100 -0.362 0.000 1.303 42 Y CB -0.032 38.140 38.460 -0.480 0.000 1.015 42 Y HN 0.263 nan 8.280 nan 0.000 0.547 43 F N 0.781 120.695 119.950 -0.060 0.000 2.471 43 F HA 0.334 4.861 4.527 -0.000 0.000 0.318 43 F C -1.769 173.938 175.800 -0.153 0.000 1.308 43 F CA -2.572 55.252 58.000 -0.293 0.000 1.162 43 F CB 0.609 39.274 39.000 -0.559 0.000 1.383 43 F HN -0.122 nan 8.300 nan 0.000 0.552 44 P HA -0.179 nan 4.420 nan 0.000 0.218 44 P C 1.153 178.586 177.300 0.223 0.000 1.152 44 P CA 1.563 64.744 63.100 0.135 0.000 0.826 44 P CB -0.035 31.703 31.700 0.064 0.000 0.790 45 H N -2.525 116.580 119.070 0.058 0.000 2.543 45 H HA 0.206 4.762 4.556 -0.000 0.000 0.269 45 H C -0.159 175.384 175.328 0.359 0.000 1.005 45 H CA -0.632 55.510 56.048 0.155 0.000 1.146 45 H CB -1.002 28.843 29.762 0.138 0.000 1.353 45 H HN 0.028 nan 8.280 nan 0.000 0.595 46 F N 1.714 121.546 119.950 -0.196 0.000 2.443 46 F HA 0.271 4.798 4.527 0.000 0.000 0.335 46 F C 0.096 175.825 175.800 -0.117 0.000 1.104 46 F CA -2.018 55.865 58.000 -0.195 0.000 1.013 46 F CB 1.666 40.532 39.000 -0.223 0.000 1.136 46 F HN 0.031 nan 8.300 nan 0.000 0.470 47 D N 2.908 123.337 120.400 0.049 0.000 2.249 47 D HA 0.371 5.011 4.640 0.000 0.000 0.246 47 D C 0.203 176.488 176.300 -0.026 0.000 1.114 47 D CA -0.100 53.901 54.000 0.002 0.000 0.854 47 D CB 0.805 41.594 40.800 -0.019 0.000 1.132 47 D HN 0.496 nan 8.370 nan 0.000 0.461 48 L N 2.729 123.920 121.223 -0.052 0.000 2.700 48 L HA 0.188 4.528 4.340 0.000 0.000 0.234 48 L C 0.721 177.598 176.870 0.012 0.000 1.156 48 L CA -0.407 54.385 54.840 -0.079 0.000 0.946 48 L CB -0.378 41.490 42.059 -0.318 0.000 1.216 48 L HN 0.355 nan 8.230 nan 0.000 0.493 49 S N -1.641 114.069 115.700 0.016 0.000 2.584 49 S HA 0.036 4.506 4.470 0.000 0.000 0.270 49 S C 0.256 174.905 174.600 0.083 0.000 1.346 49 S CA -0.519 57.715 58.200 0.057 0.000 1.018 49 S CB 0.557 63.781 63.200 0.040 0.000 0.899 49 S HN 0.252 nan 8.310 nan 0.000 0.542 50 H N 0.519 119.605 119.070 0.027 0.000 3.001 50 H HA 0.207 4.763 4.556 -0.000 0.000 0.334 50 H C 1.642 176.980 175.328 0.016 0.000 1.034 50 H CA 1.793 57.858 56.048 0.029 0.000 1.420 50 H CB -0.002 29.775 29.762 0.024 0.000 1.405 50 H HN 1.192 nan 8.280 nan 0.000 0.593 51 G N 3.364 111.856 108.800 -0.512 0.000 2.159 51 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 51 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 51 G C 0.417 175.223 174.900 -0.157 0.000 0.977 51 G CA 0.577 45.488 45.100 -0.315 0.000 0.652 51 G HN 0.800 nan 8.290 nan 0.000 0.531 52 S N 0.395 116.020 115.700 -0.126 0.000 2.515 52 S HA 0.558 5.028 4.470 0.000 0.000 0.285 52 S C 1.872 176.396 174.600 -0.126 0.000 1.265 52 S CA 0.686 58.822 58.200 -0.106 0.000 1.079 52 S CB 0.984 64.128 63.200 -0.094 0.000 0.877 52 S HN 1.677 nan 8.310 nan 0.000 0.493 53 A N 4.681 127.427 122.820 -0.123 0.000 2.019 53 A HA -0.119 4.201 4.320 0.000 0.000 0.219 53 A C 2.134 179.608 177.584 -0.183 0.000 1.164 53 A CA 1.627 53.590 52.037 -0.122 0.000 0.644 53 A CB -0.525 18.416 19.000 -0.098 0.000 0.805 53 A HN 0.941 nan 8.150 nan 0.000 0.449 54 Q N -0.837 118.783 119.800 -0.300 0.000 2.083 54 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 54 Q C 2.080 177.780 176.000 -0.500 0.000 0.969 54 Q CA 1.435 56.889 55.803 -0.582 0.000 0.838 54 Q CB -0.205 27.890 28.738 -1.072 0.000 0.900 54 Q HN 0.476 nan 8.270 nan 0.000 0.436 55 V N 1.223 120.969 119.914 -0.279 0.000 2.427 55 V HA -0.252 3.868 4.120 0.000 0.000 0.248 55 V C 1.961 178.069 176.094 0.024 0.000 1.051 55 V CA 1.689 63.985 62.300 -0.008 0.000 1.048 55 V CB -0.370 31.499 31.823 0.077 0.000 0.666 55 V HN 0.278 nan 8.190 nan 0.000 0.456 56 K N 0.266 120.642 120.400 -0.041 0.000 2.026 56 K HA -0.108 4.212 4.320 0.000 0.000 0.208 56 K C 2.269 178.869 176.600 -0.001 0.000 1.048 56 K CA 1.519 57.793 56.287 -0.023 0.000 0.929 56 K CB -0.660 31.809 32.500 -0.052 0.000 0.713 56 K HN 0.545 nan 8.250 nan 0.000 0.439 57 G N 0.081 108.869 108.800 -0.020 0.000 2.418 57 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 57 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 57 G C 1.271 176.225 174.900 0.089 0.000 1.158 57 G CA 1.000 46.109 45.100 0.016 0.000 0.771 57 G HN 0.315 nan 8.290 nan 0.000 0.545 58 H N 0.559 119.657 119.070 0.048 0.000 2.428 58 H HA 0.066 4.622 4.556 -0.000 0.000 0.296 58 H C 2.672 178.090 175.328 0.150 0.000 1.062 58 H CA 1.352 57.509 56.048 0.182 0.000 1.350 58 H CB -0.325 29.659 29.762 0.370 0.000 1.403 58 H HN 0.253 nan 8.280 nan 0.000 0.533 59 G N 0.488 109.348 108.800 0.099 0.000 2.422 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 59 G C 1.783 176.705 174.900 0.035 0.000 1.146 59 G CA 0.551 45.688 45.100 0.061 0.000 0.769 59 G HN 0.247 nan 8.290 nan 0.000 0.547 60 K N 0.983 121.396 120.400 0.022 0.000 2.057 60 K HA -0.032 4.288 4.320 0.000 0.000 0.206 60 K C 2.422 179.033 176.600 0.019 0.000 1.050 60 K CA 1.159 57.458 56.287 0.020 0.000 0.935 60 K CB -0.301 32.205 32.500 0.010 0.000 0.715 60 K HN 0.261 nan 8.250 nan 0.000 0.439 61 K N 0.204 120.589 120.400 -0.026 0.000 2.057 61 K HA -0.092 4.228 4.320 0.000 0.000 0.207 61 K C 2.126 178.709 176.600 -0.027 0.000 1.049 61 K CA 1.315 57.577 56.287 -0.042 0.000 0.931 61 K CB -0.116 32.315 32.500 -0.116 0.000 0.714 61 K HN -0.070 nan 8.250 nan 0.000 0.440 62 V N 1.429 121.306 119.914 -0.062 0.000 2.295 62 V HA -0.272 3.848 4.120 0.000 0.000 0.246 62 V C 2.373 178.526 176.094 0.098 0.000 1.049 62 V CA 2.084 64.395 62.300 0.018 0.000 1.024 62 V CB -0.708 31.136 31.823 0.034 0.000 0.648 62 V HN 0.375 nan 8.190 nan 0.000 0.447 63 A N -0.154 122.757 122.820 0.151 0.000 1.908 63 A HA -0.270 4.050 4.320 0.000 0.000 0.218 63 A C 1.986 179.734 177.584 0.273 0.000 1.181 63 A CA 2.123 54.340 52.037 0.301 0.000 0.627 63 A CB -0.667 18.492 19.000 0.265 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.445 64 D N -0.049 120.448 120.400 0.160 0.000 2.144 64 D HA -0.035 4.605 4.640 0.000 0.000 0.199 64 D C 2.204 178.571 176.300 0.112 0.000 0.984 64 D CA 1.460 55.542 54.000 0.137 0.000 0.834 64 D CB -0.378 40.475 40.800 0.088 0.000 0.955 64 D HN 0.434 nan 8.370 nan 0.000 0.465 65 A N 0.455 123.324 122.820 0.082 0.000 1.898 65 A HA -0.085 4.235 4.320 0.000 0.000 0.216 65 A C 2.363 179.962 177.584 0.025 0.000 1.181 65 A CA 0.764 52.830 52.037 0.049 0.000 0.620 65 A CB -0.689 18.331 19.000 0.033 0.000 0.819 65 A HN 0.199 nan 8.150 nan 0.000 0.442 66 L N -0.758 120.471 121.223 0.010 0.000 2.083 66 L HA -0.153 4.187 4.340 0.000 0.000 0.209 66 L C 2.754 179.530 176.870 -0.156 0.000 1.083 66 L CA 1.696 56.479 54.840 -0.095 0.000 0.752 66 L CB -0.879 41.029 42.059 -0.250 0.000 0.899 66 L HN 0.326 nan 8.230 nan 0.000 0.433 67 T N -0.832 113.706 114.554 -0.028 0.000 2.746 67 T HA -0.219 4.131 4.350 0.000 0.000 0.267 67 T C 1.727 176.469 174.700 0.069 0.000 1.039 67 T CA 1.664 63.813 62.100 0.082 0.000 1.142 67 T CB -0.392 68.692 68.868 0.360 0.000 0.866 67 T HN 0.409 nan 8.240 nan 0.000 0.444 68 N N 0.714 119.474 118.700 0.100 0.000 2.166 68 N HA -0.125 4.615 4.740 0.000 0.000 0.186 68 N C 2.105 177.714 175.510 0.165 0.000 1.019 68 N CA 1.107 54.249 53.050 0.153 0.000 0.856 68 N CB -0.141 38.415 38.487 0.116 0.000 0.993 68 N HN 0.382 nan 8.380 nan 0.000 0.426 69 A N 0.677 123.561 122.820 0.107 0.000 1.930 69 A HA -0.040 4.280 4.320 0.000 0.000 0.217 69 A C 2.386 180.095 177.584 0.208 0.000 1.175 69 A CA 0.989 53.112 52.037 0.143 0.000 0.627 69 A CB -0.639 18.406 19.000 0.075 0.000 0.815 69 A HN 0.204 nan 8.150 nan 0.000 0.443 70 V N -0.142 119.829 119.914 0.094 0.000 2.295 70 V HA -0.234 3.886 4.120 0.000 0.000 0.246 70 V C 3.024 179.083 176.094 -0.058 0.000 1.049 70 V CA 1.914 64.147 62.300 -0.111 0.000 1.024 70 V CB -1.125 30.490 31.823 -0.347 0.000 0.648 70 V HN 0.597 nan 8.190 nan 0.000 0.447 71 A N -1.593 121.198 122.820 -0.049 0.000 2.015 71 A HA -0.157 4.163 4.320 0.000 0.000 0.219 71 A C 1.510 178.877 177.584 -0.362 0.000 1.163 71 A CA 1.276 53.205 52.037 -0.180 0.000 0.646 71 A CB -0.385 18.507 19.000 -0.179 0.000 0.806 71 A HN 0.714 nan 8.150 nan 0.000 0.448 72 H N -1.439 117.645 119.070 0.023 0.000 2.591 72 H HA 0.208 4.764 4.556 -0.000 0.000 0.241 72 H C 1.019 176.364 175.328 0.027 0.000 1.292 72 H CA -0.001 56.058 56.048 0.019 0.000 1.022 72 H CB 0.425 30.195 29.762 0.013 0.000 1.875 72 H HN 0.187 nan 8.280 nan 0.000 0.570 73 V N 0.557 120.527 119.914 0.093 0.000 2.594 73 V HA -0.189 3.931 4.120 0.000 0.000 0.253 73 V C 1.298 177.438 176.094 0.077 0.000 1.069 73 V CA 1.967 64.329 62.300 0.105 0.000 1.082 73 V CB 0.115 31.986 31.823 0.081 0.000 0.680 73 V HN 0.431 nan 8.190 nan 0.000 0.469 74 D N -0.608 119.829 120.400 0.061 0.000 2.340 74 D HA 0.017 4.657 4.640 0.000 0.000 0.220 74 D C 0.573 176.899 176.300 0.044 0.000 1.039 74 D CA 0.705 54.731 54.000 0.044 0.000 0.866 74 D CB 0.327 41.147 40.800 0.034 0.000 0.913 74 D HN 0.541 nan 8.370 nan 0.000 0.523 75 D N -0.338 120.099 120.400 0.062 0.000 2.837 75 D HA 0.143 4.783 4.640 0.000 0.000 0.340 75 D C 1.536 177.850 176.300 0.024 0.000 1.451 75 D CA -0.085 53.939 54.000 0.040 0.000 0.798 75 D CB 0.156 40.990 40.800 0.057 0.000 1.169 75 D HN -0.167 nan 8.370 nan 0.000 0.449 76 M N -0.020 119.591 119.600 0.018 0.000 2.108 76 M HA -0.034 4.446 4.480 0.000 0.000 0.261 76 M C -0.793 175.477 176.300 -0.051 0.000 1.066 76 M CA 1.674 56.968 55.300 -0.011 0.000 1.107 76 M CB -1.197 31.384 32.600 -0.031 0.000 1.356 76 M HN 0.085 nan 8.290 nan 0.000 0.406 77 P HA -0.159 nan 4.420 nan 0.000 0.215 77 P C 1.045 178.305 177.300 -0.066 0.000 1.153 77 P CA 1.268 64.326 63.100 -0.070 0.000 0.853 77 P CB -0.326 31.338 31.700 -0.059 0.000 0.788 78 N N -0.308 118.360 118.700 -0.054 0.000 2.106 78 N HA -0.151 4.589 4.740 0.000 0.000 0.188 78 N C 1.669 177.133 175.510 -0.076 0.000 1.029 78 N CA 1.381 54.395 53.050 -0.059 0.000 0.848 78 N CB -0.342 38.114 38.487 -0.052 0.000 1.007 78 N HN -0.060 nan 8.380 nan 0.000 0.423 79 A N 1.310 124.079 122.820 -0.085 0.000 1.940 79 A HA -0.055 4.265 4.320 0.000 0.000 0.219 79 A C 1.913 179.453 177.584 -0.074 0.000 1.176 79 A CA 1.009 52.981 52.037 -0.108 0.000 0.631 79 A CB -0.409 18.542 19.000 -0.082 0.000 0.814 79 A HN 0.393 nan 8.150 nan 0.000 0.446 80 L N 0.408 121.589 121.223 -0.071 0.000 2.818 80 L HA 0.063 4.403 4.340 0.000 0.000 0.243 80 L C 2.172 178.994 176.870 -0.080 0.000 1.185 80 L CA 0.512 55.307 54.840 -0.074 0.000 0.988 80 L CB 0.017 42.013 42.059 -0.105 0.000 1.292 80 L HN 0.520 nan 8.230 nan 0.000 0.519 81 S N 0.613 116.269 115.700 -0.072 0.000 2.356 81 S HA -0.224 4.247 4.470 0.000 0.000 0.223 81 S C 2.168 176.731 174.600 -0.062 0.000 1.032 81 S CA 1.084 59.239 58.200 -0.074 0.000 1.005 81 S CB -0.207 62.958 63.200 -0.058 0.000 0.867 81 S HN 0.387 nan 8.310 nan 0.000 0.449 82 A N 1.674 124.473 122.820 -0.036 0.000 1.930 82 A HA 0.202 4.522 4.320 0.000 0.000 0.217 82 A C 2.354 179.940 177.584 0.004 0.000 1.175 82 A CA 1.210 53.239 52.037 -0.014 0.000 0.627 82 A CB -0.785 18.216 19.000 0.001 0.000 0.815 82 A HN 0.539 nan 8.150 nan 0.000 0.443 83 L N -0.505 120.728 121.223 0.017 0.000 2.093 83 L HA -0.132 4.208 4.340 0.000 0.000 0.208 83 L C 2.756 179.684 176.870 0.097 0.000 1.085 83 L CA 1.466 56.364 54.840 0.098 0.000 0.755 83 L CB -0.356 41.739 42.059 0.061 0.000 0.904 83 L HN 0.379 nan 8.230 nan 0.000 0.435 84 S N -0.187 115.476 115.700 -0.061 0.000 2.356 84 S HA -0.188 4.282 4.470 0.000 0.000 0.223 84 S C 1.458 175.917 174.600 -0.235 0.000 1.032 84 S CA 1.424 59.521 58.200 -0.173 0.000 1.005 84 S CB -0.227 62.844 63.200 -0.215 0.000 0.867 84 S HN 0.463 nan 8.310 nan 0.000 0.449 85 D N 1.257 121.523 120.400 -0.223 0.000 2.104 85 D HA -0.085 4.555 4.640 0.000 0.000 0.194 85 D C 1.950 178.147 176.300 -0.171 0.000 0.994 85 D CA 0.664 54.470 54.000 -0.324 0.000 0.830 85 D CB -0.558 40.188 40.800 -0.090 0.000 0.959 85 D HN 0.214 nan 8.370 nan 0.000 0.452 86 L N 0.571 121.768 121.223 -0.043 0.000 1.989 86 L HA -0.205 4.135 4.340 0.000 0.000 0.211 86 L C 2.078 178.905 176.870 -0.072 0.000 1.071 86 L CA 1.978 56.797 54.840 -0.034 0.000 0.749 86 L CB -0.603 41.437 42.059 -0.032 0.000 0.890 86 L HN 0.038 nan 8.230 nan 0.000 0.431 87 H N -0.989 118.059 119.070 -0.036 0.000 2.428 87 H HA 0.099 4.655 4.556 0.000 0.000 0.296 87 H C 2.021 177.344 175.328 -0.009 0.000 1.062 87 H CA 1.314 57.383 56.048 0.034 0.000 1.350 87 H CB -0.216 29.644 29.762 0.164 0.000 1.403 87 H HN 0.519 nan 8.280 nan 0.000 0.533 88 A N -0.203 122.541 122.820 -0.128 0.000 1.871 88 A HA -0.048 4.272 4.320 0.000 0.000 0.211 88 A C 1.747 179.310 177.584 -0.034 0.000 1.207 88 A CA 0.969 52.779 52.037 -0.378 0.000 0.620 88 A CB -0.518 17.876 19.000 -1.009 0.000 0.860 88 A HN 0.481 nan 8.150 nan 0.000 0.450 89 H N -0.658 118.375 119.070 -0.062 0.000 2.268 89 H HA -0.043 4.513 4.556 -0.000 0.000 0.304 89 H C 2.229 177.570 175.328 0.021 0.000 1.064 89 H CA 1.514 57.561 56.048 -0.001 0.000 1.316 89 H CB 0.069 29.820 29.762 -0.020 0.000 1.386 89 H HN 0.440 nan 8.280 nan 0.000 0.496 90 K N 1.086 121.572 120.400 0.143 0.000 1.991 90 K HA -0.063 4.257 4.320 0.000 0.000 0.207 90 K C 1.988 178.615 176.600 0.044 0.000 1.045 90 K CA 1.013 57.339 56.287 0.065 0.000 0.937 90 K CB -0.002 32.512 32.500 0.022 0.000 0.720 90 K HN 0.170 nan 8.250 nan 0.000 0.438 91 L N 0.795 122.033 121.223 0.026 0.000 2.313 91 L HA 0.072 4.412 4.340 0.000 0.000 0.214 91 L C 0.227 177.196 176.870 0.164 0.000 1.119 91 L CA 0.142 55.008 54.840 0.042 0.000 0.809 91 L CB -0.201 41.824 42.059 -0.056 0.000 0.933 91 L HN 0.239 nan 8.230 nan 0.000 0.449 92 R N -0.145 120.477 120.500 0.204 0.000 3.333 92 R HA -0.133 4.207 4.340 0.000 0.000 0.256 92 R C -0.531 176.002 176.300 0.389 0.000 1.010 92 R CA 0.098 56.381 56.100 0.305 0.000 0.680 92 R CB -2.677 27.751 30.300 0.214 0.000 1.102 92 R HN 0.127 nan 8.270 nan 0.000 0.440 93 V N 1.518 121.657 119.914 0.374 0.000 2.508 93 V HA 0.011 4.131 4.120 0.000 0.000 0.281 93 V C 1.257 177.567 176.094 0.360 0.000 1.041 93 V CA -0.230 62.210 62.300 0.234 0.000 1.016 93 V CB 1.235 33.073 31.823 0.026 0.000 0.984 93 V HN 0.174 nan 8.190 nan 0.000 0.478 94 D N 6.989 127.539 120.400 0.250 0.000 2.493 94 D HA 0.042 4.682 4.640 0.000 0.000 0.240 94 D C -1.468 174.963 176.300 0.218 0.000 1.142 94 D CA -1.361 52.747 54.000 0.180 0.000 0.872 94 D CB 1.863 42.756 40.800 0.156 0.000 1.173 94 D HN 0.259 nan 8.370 nan 0.000 0.467 95 P HA -0.153 nan 4.420 nan 0.000 0.217 95 P C 1.524 178.978 177.300 0.255 0.000 1.148 95 P CA 0.531 63.843 63.100 0.354 0.000 0.828 95 P CB 0.292 32.083 31.700 0.152 0.000 0.783 96 V N -0.327 119.649 119.914 0.102 0.000 2.490 96 V HA -0.264 3.856 4.120 0.000 0.000 0.250 96 V C 1.853 177.928 176.094 -0.031 0.000 1.061 96 V CA 1.935 64.253 62.300 0.030 0.000 1.064 96 V CB -1.537 30.284 31.823 -0.004 0.000 0.670 96 V HN 0.218 nan 8.190 nan 0.000 0.461 97 N N -0.335 118.316 118.700 -0.082 0.000 2.309 97 N HA -0.120 4.620 4.740 0.000 0.000 0.182 97 N C 1.639 176.935 175.510 -0.357 0.000 1.018 97 N CA 1.040 53.941 53.050 -0.247 0.000 0.876 97 N CB -0.208 38.072 38.487 -0.345 0.000 0.972 97 N HN 0.431 nan 8.380 nan 0.000 0.434 98 F N 1.511 121.428 119.950 -0.054 0.000 2.234 98 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 98 F C 2.111 177.874 175.800 -0.062 0.000 1.087 98 F CA 0.900 58.863 58.000 -0.062 0.000 1.340 98 F CB -0.093 38.868 39.000 -0.065 0.000 1.031 98 F HN -0.086 nan 8.300 nan 0.000 0.500 99 K N 0.267 120.705 120.400 0.065 0.000 2.097 99 K HA -0.109 4.211 4.320 0.000 0.000 0.205 99 K C 2.003 178.568 176.600 -0.059 0.000 1.050 99 K CA 1.160 57.453 56.287 0.009 0.000 0.938 99 K CB -0.385 32.101 32.500 -0.023 0.000 0.718 99 K HN 0.302 nan 8.250 nan 0.000 0.442 100 L N 0.506 121.618 121.223 -0.184 0.000 2.027 100 L HA -0.177 4.163 4.340 0.000 0.000 0.206 100 L C 2.432 179.252 176.870 -0.084 0.000 1.074 100 L CA 0.616 55.257 54.840 -0.331 0.000 0.745 100 L CB -0.477 41.244 42.059 -0.564 0.000 0.898 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 L N -0.532 120.646 121.223 -0.074 0.000 2.093 101 L HA -0.123 4.217 4.340 0.000 0.000 0.208 101 L C 2.581 179.470 176.870 0.031 0.000 1.085 101 L CA 1.627 56.450 54.840 -0.028 0.000 0.755 101 L CB -0.507 41.510 42.059 -0.070 0.000 0.904 101 L HN 0.065 nan 8.230 nan 0.000 0.435 102 S N -1.234 114.498 115.700 0.053 0.000 2.370 102 S HA -0.275 4.195 4.470 0.000 0.000 0.226 102 S C 1.944 176.621 174.600 0.129 0.000 1.033 102 S CA 1.481 59.735 58.200 0.090 0.000 1.011 102 S CB -0.595 62.659 63.200 0.091 0.000 0.852 102 S HN 0.759 nan 8.310 nan 0.000 0.457 103 H N 0.674 119.774 119.070 0.051 0.000 2.321 103 H HA -0.056 4.500 4.556 0.000 0.000 0.300 103 H C 2.115 177.498 175.328 0.092 0.000 1.087 103 H CA 1.748 57.847 56.048 0.086 0.000 1.319 103 H CB -0.825 28.988 29.762 0.085 0.000 1.379 103 H HN 0.371 nan 8.280 nan 0.000 0.501 104 C N 0.104 119.385 119.300 -0.031 0.000 2.422 104 C HA -0.039 4.421 4.460 0.000 0.000 0.279 104 C C 2.973 177.913 174.990 -0.084 0.000 1.305 104 C CA 0.774 59.732 59.018 -0.100 0.000 1.757 104 C CB -1.160 26.590 27.740 0.016 0.000 1.962 104 C HN 0.545 nan 8.230 nan 0.000 0.499 105 L N 0.096 121.316 121.223 -0.004 0.000 2.056 105 L HA -0.130 4.210 4.340 0.000 0.000 0.207 105 L C 2.528 179.416 176.870 0.030 0.000 1.078 105 L CA 1.321 56.195 54.840 0.056 0.000 0.749 105 L CB -0.472 41.662 42.059 0.125 0.000 0.901 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 L N -1.263 119.969 121.223 0.014 0.000 2.046 106 L HA -0.191 4.150 4.340 0.000 0.000 0.208 106 L C 2.507 179.205 176.870 -0.287 0.000 1.077 106 L CA 0.790 55.627 54.840 -0.005 0.000 0.747 106 L CB -0.554 41.572 42.059 0.111 0.000 0.896 106 L HN 0.058 nan 8.230 nan 0.000 0.432 107 V N -0.472 119.251 119.914 -0.318 0.000 2.343 107 V HA -0.282 3.838 4.120 0.000 0.000 0.247 107 V C 2.556 178.439 176.094 -0.351 0.000 1.051 107 V CA 2.341 64.413 62.300 -0.379 0.000 1.036 107 V CB -0.723 30.882 31.823 -0.363 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.345 114.754 114.554 -0.241 0.000 2.746 108 T HA -0.109 4.241 4.350 0.000 0.000 0.267 108 T C 1.884 176.430 174.700 -0.256 0.000 1.039 108 T CA 1.473 63.458 62.100 -0.193 0.000 1.142 108 T CB -0.269 68.545 68.868 -0.089 0.000 0.866 108 T HN 0.297 nan 8.240 nan 0.000 0.444 109 L N 0.715 121.801 121.223 -0.228 0.000 2.056 109 L HA -0.053 4.287 4.340 0.000 0.000 0.207 109 L C 3.046 179.661 176.870 -0.425 0.000 1.078 109 L CA 1.144 55.869 54.840 -0.192 0.000 0.749 109 L CB -0.653 41.437 42.059 0.052 0.000 0.901 109 L HN 0.239 nan 8.230 nan 0.000 0.433 110 A N 0.043 122.317 122.820 -0.909 0.000 1.933 110 A HA -0.142 4.178 4.320 0.000 0.000 0.218 110 A C 2.453 179.711 177.584 -0.542 0.000 1.175 110 A CA 1.645 52.976 52.037 -1.177 0.000 0.628 110 A CB -0.629 17.508 19.000 -1.438 0.000 0.814 110 A HN 0.396 nan 8.150 nan 0.000 0.444 111 A N -2.141 120.391 122.820 -0.480 0.000 2.119 111 A HA -0.071 4.249 4.320 0.000 0.000 0.217 111 A C 1.831 179.087 177.584 -0.547 0.000 1.153 111 A CA 1.306 53.068 52.037 -0.458 0.000 0.692 111 A CB -0.540 18.169 19.000 -0.484 0.000 0.799 111 A HN 0.663 nan 8.150 nan 0.000 0.458 112 H N -1.989 116.862 119.070 -0.365 0.000 2.874 112 H HA 0.271 4.827 4.556 -0.000 0.000 0.264 112 H C -0.478 174.748 175.328 -0.169 0.000 1.007 112 H CA 0.149 55.999 56.048 -0.329 0.000 1.207 112 H CB 0.878 30.240 29.762 -0.667 0.000 1.487 112 H HN 0.196 nan 8.280 nan 0.000 0.505 113 L N 3.144 124.347 121.223 -0.033 0.000 2.678 113 L HA 0.223 4.563 4.340 0.000 0.000 0.250 113 L C -1.707 175.199 176.870 0.059 0.000 1.455 113 L CA -1.316 53.549 54.840 0.042 0.000 0.823 113 L CB 0.922 43.043 42.059 0.103 0.000 1.107 113 L HN -0.047 nan 8.230 nan 0.000 0.514 114 P HA -0.210 nan 4.420 nan 0.000 0.216 114 P C 1.416 178.761 177.300 0.074 0.000 1.153 114 P CA 1.800 64.922 63.100 0.037 0.000 0.858 114 P CB 0.642 32.341 31.700 -0.001 0.000 0.789 115 A N -0.111 122.745 122.820 0.060 0.000 1.929 115 A HA -0.136 4.184 4.320 0.000 0.000 0.216 115 A C 2.071 179.701 177.584 0.076 0.000 1.176 115 A CA 1.488 53.560 52.037 0.058 0.000 0.628 115 A CB -0.886 18.138 19.000 0.041 0.000 0.816 115 A HN 0.121 nan 8.150 nan 0.000 0.444 116 E N -1.239 119.021 120.200 0.100 0.000 2.230 116 E HA 0.082 4.432 4.350 0.000 0.000 0.192 116 E C 0.408 177.096 176.600 0.146 0.000 0.987 116 E CA 0.118 56.584 56.400 0.110 0.000 0.841 116 E CB -0.210 29.561 29.700 0.118 0.000 0.783 116 E HN 0.518 nan 8.360 nan 0.000 0.481 117 F N 2.802 122.768 119.950 0.026 0.000 2.668 117 F HA 0.062 4.589 4.527 0.000 0.000 0.365 117 F C 0.406 176.237 175.800 0.052 0.000 1.165 117 F CA -0.287 57.731 58.000 0.029 0.000 1.344 117 F CB -0.762 38.230 39.000 -0.014 0.000 1.658 117 F HN -0.176 nan 8.300 nan 0.000 0.620 118 T N -0.312 114.205 114.554 -0.061 0.000 2.788 118 T HA 0.215 4.565 4.350 0.000 0.000 0.287 118 T C -1.527 173.088 174.700 -0.141 0.000 1.007 118 T CA -1.516 60.551 62.100 -0.054 0.000 1.005 118 T CB 1.118 69.970 68.868 -0.027 0.000 1.012 118 T HN 0.047 nan 8.240 nan 0.000 0.530 119 P HA -0.005 nan 4.420 nan 0.000 0.216 119 P C 1.640 178.868 177.300 -0.121 0.000 1.150 119 P CA 1.412 64.458 63.100 -0.090 0.000 0.837 119 P CB -0.304 31.366 31.700 -0.050 0.000 0.786 120 A N -0.726 122.042 122.820 -0.085 0.000 1.898 120 A HA -0.135 4.186 4.320 0.000 0.000 0.216 120 A C 2.308 179.845 177.584 -0.077 0.000 1.181 120 A CA 1.680 53.674 52.037 -0.072 0.000 0.620 120 A CB -1.610 17.364 19.000 -0.044 0.000 0.819 120 A HN 0.035 nan 8.150 nan 0.000 0.442 121 V N -0.489 119.368 119.914 -0.095 0.000 2.453 121 V HA -0.247 3.873 4.120 0.000 0.000 0.247 121 V C 2.378 178.390 176.094 -0.137 0.000 1.048 121 V CA 2.073 64.320 62.300 -0.087 0.000 1.049 121 V CB -1.017 30.767 31.823 -0.065 0.000 0.672 121 V HN 0.863 nan 8.190 nan 0.000 0.457 122 H N 0.406 119.184 119.070 -0.488 0.000 2.319 122 H HA -0.186 4.370 4.556 0.000 0.000 0.299 122 H C 2.253 177.461 175.328 -0.200 0.000 1.092 122 H CA 1.469 57.137 56.048 -0.633 0.000 1.302 122 H CB 0.122 29.349 29.762 -0.893 0.000 1.373 122 H HN 0.413 nan 8.280 nan 0.000 0.497 123 A N 0.281 123.036 122.820 -0.108 0.000 1.902 123 A HA -0.169 4.151 4.320 0.000 0.000 0.217 123 A C 2.604 180.193 177.584 0.008 0.000 1.181 123 A CA 1.758 53.742 52.037 -0.088 0.000 0.623 123 A CB -0.786 18.149 19.000 -0.109 0.000 0.818 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 S N -0.015 115.690 115.700 0.010 0.000 2.368 124 S HA -0.110 4.360 4.470 0.000 0.000 0.225 124 S C 1.829 176.495 174.600 0.110 0.000 1.030 124 S CA 1.494 59.719 58.200 0.043 0.000 0.999 124 S CB -0.490 62.720 63.200 0.016 0.000 0.844 124 S HN 0.498 nan 8.310 nan 0.000 0.459 125 L N 1.124 122.425 121.223 0.129 0.000 2.046 125 L HA -0.179 4.161 4.340 0.000 0.000 0.208 125 L C 2.415 179.444 176.870 0.266 0.000 1.077 125 L CA 1.611 56.586 54.840 0.225 0.000 0.747 125 L CB -0.602 41.608 42.059 0.252 0.000 0.896 125 L HN 0.311 nan 8.230 nan 0.000 0.432 126 D N 0.105 120.642 120.400 0.228 0.000 2.117 126 D HA -0.205 4.435 4.640 0.000 0.000 0.197 126 D C 2.139 178.517 176.300 0.129 0.000 0.987 126 D CA 1.385 55.502 54.000 0.195 0.000 0.829 126 D CB 0.165 41.068 40.800 0.172 0.000 0.961 126 D HN 0.131 nan 8.370 nan 0.000 0.460 127 K N -0.830 119.637 120.400 0.112 0.000 2.097 127 K HA -0.105 4.215 4.320 0.000 0.000 0.205 127 K C 1.987 178.646 176.600 0.100 0.000 1.050 127 K CA 0.895 57.230 56.287 0.080 0.000 0.938 127 K CB -0.308 32.231 32.500 0.065 0.000 0.718 127 K HN 0.217 nan 8.250 nan 0.000 0.442 128 F N 1.816 121.766 119.950 -0.001 0.000 2.102 128 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 128 F C 1.659 177.440 175.800 -0.032 0.000 1.105 128 F CA 1.326 59.310 58.000 -0.026 0.000 1.239 128 F CB -0.241 38.737 39.000 -0.036 0.000 0.991 128 F HN -0.138 nan 8.300 nan 0.000 0.474 129 L N -0.038 121.139 121.223 -0.077 0.000 2.141 129 L HA -0.116 4.224 4.340 0.000 0.000 0.209 129 L C 2.754 179.529 176.870 -0.158 0.000 1.094 129 L CA 0.943 55.665 54.840 -0.197 0.000 0.763 129 L CB -1.131 40.942 42.059 0.023 0.000 0.908 129 L HN 0.267 nan 8.230 nan 0.000 0.437 130 A N -0.610 122.166 122.820 -0.074 0.000 1.930 130 A HA -0.163 4.157 4.320 0.000 0.000 0.217 130 A C 2.514 180.025 177.584 -0.121 0.000 1.175 130 A CA 1.959 53.959 52.037 -0.062 0.000 0.627 130 A CB -0.475 18.513 19.000 -0.019 0.000 0.815 130 A HN 0.356 nan 8.150 nan 0.000 0.443 131 S N -0.447 115.160 115.700 -0.155 0.000 2.368 131 S HA -0.105 4.365 4.470 0.000 0.000 0.224 131 S C 1.893 176.339 174.600 -0.257 0.000 1.029 131 S CA 1.307 59.403 58.200 -0.173 0.000 0.988 131 S CB -0.420 62.699 63.200 -0.136 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.816 121.492 119.914 -0.396 0.000 2.295 132 V HA -0.171 3.949 4.120 0.000 0.000 0.246 132 V C 2.440 178.336 176.094 -0.330 0.000 1.049 132 V CA 1.942 63.995 62.300 -0.412 0.000 1.024 132 V CB -0.906 30.583 31.823 -0.557 0.000 0.648 132 V HN 0.430 nan 8.190 nan 0.000 0.447 133 S N -0.464 115.072 115.700 -0.274 0.000 2.382 133 S HA -0.211 4.259 4.470 0.000 0.000 0.228 133 S C 2.065 176.449 174.600 -0.360 0.000 1.027 133 S CA 1.932 59.951 58.200 -0.302 0.000 0.991 133 S CB -0.441 62.708 63.200 -0.086 0.000 0.823 133 S HN 0.690 nan 8.310 nan 0.000 0.469 134 T N 2.107 116.520 114.554 -0.234 0.000 2.708 134 T HA -0.069 4.281 4.350 0.000 0.000 0.266 134 T C 1.942 176.508 174.700 -0.223 0.000 1.037 134 T CA 1.299 63.287 62.100 -0.186 0.000 1.146 134 T CB -0.430 68.362 68.868 -0.125 0.000 0.865 134 T HN 0.196 nan 8.240 nan 0.000 0.435 135 V N 1.502 121.273 119.914 -0.239 0.000 2.343 135 V HA -0.086 4.034 4.120 0.000 0.000 0.247 135 V C 2.423 178.329 176.094 -0.313 0.000 1.051 135 V CA 1.417 63.577 62.300 -0.233 0.000 1.036 135 V CB -0.635 31.065 31.823 -0.205 0.000 0.654 135 V HN 0.455 nan 8.190 nan 0.000 0.451 136 L N 0.633 121.589 121.223 -0.445 0.000 2.362 136 L HA -0.082 4.258 4.340 0.000 0.000 0.219 136 L C 2.182 178.648 176.870 -0.672 0.000 1.134 136 L CA 1.715 56.197 54.840 -0.597 0.000 0.807 136 L CB -0.682 40.858 42.059 -0.864 0.000 0.927 136 L HN 0.587 nan 8.230 nan 0.000 0.447 137 T N -5.495 108.725 114.554 -0.557 0.000 3.092 137 T HA 0.040 4.390 4.350 0.000 0.000 0.258 137 T C 1.655 176.239 174.700 -0.194 0.000 1.031 137 T CA 0.364 62.267 62.100 -0.328 0.000 0.925 137 T CB 0.167 68.980 68.868 -0.092 0.000 1.036 137 T HN 0.276 nan 8.240 nan 0.000 0.544 138 S N 1.346 116.901 115.700 -0.241 0.000 2.489 138 S HA 0.071 4.541 4.470 0.000 0.000 0.228 138 S C 1.508 176.020 174.600 -0.146 0.000 0.995 138 S CA -0.078 58.034 58.200 -0.146 0.000 0.934 138 S CB -0.335 62.782 63.200 -0.138 0.000 0.771 138 S HN 0.218 nan 8.310 nan 0.000 0.522 139 K N 0.683 120.909 120.400 -0.291 0.000 2.551 139 K HA 0.214 4.534 4.320 0.000 0.000 0.204 139 K C -0.320 176.173 176.600 -0.178 0.000 1.033 139 K CA 0.128 56.251 56.287 -0.272 0.000 1.187 139 K CB -0.335 31.848 32.500 -0.528 0.000 0.900 139 K HN 0.528 nan 8.250 nan 0.000 0.499 140 Y N -0.519 119.767 120.300 -0.022 0.000 2.430 140 Y HA 0.218 4.768 4.550 0.000 0.000 0.254 140 Y C 0.726 176.630 175.900 0.007 0.000 1.088 140 Y CA -0.453 57.653 58.100 0.011 0.000 1.267 140 Y CB 0.647 39.107 38.460 -0.001 0.000 1.204 140 Y HN -0.108 nan 8.280 nan 0.000 0.515 141 R N 0.000 120.579 120.500 0.131 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.145 56.100 0.074 0.000 0.921 141 R CB 0.000 30.328 30.300 0.046 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535