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 1ns6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS 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 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 L N 2.667 123.908 121.223 0.029 0.000 2.461 2 L HA 0.411 4.753 4.340 0.004 0.000 0.259 2 L C 1.002 177.881 176.870 0.014 0.000 1.248 2 L CA 1.195 56.052 54.840 0.028 0.000 0.823 2 L CB 0.068 42.152 42.059 0.041 0.000 1.111 2 L HN 0.695 nan 8.230 nan 0.000 0.516 3 S N -0.114 115.592 115.700 0.010 0.000 2.600 3 S HA 0.343 4.815 4.470 0.004 0.000 0.265 3 S C 1.047 175.646 174.600 -0.001 0.000 1.325 3 S CA -0.230 57.972 58.200 0.003 0.000 1.002 3 S CB 1.227 64.428 63.200 0.002 0.000 0.921 3 S HN 0.678 nan 8.310 nan 0.000 0.554 4 A N 1.992 124.810 122.820 -0.004 0.000 1.908 4 A HA 0.109 4.432 4.320 0.004 0.000 0.218 4 A C 2.436 180.014 177.584 -0.010 0.000 1.181 4 A CA 1.963 53.996 52.037 -0.008 0.000 0.627 4 A CB -1.741 17.254 19.000 -0.007 0.000 0.818 4 A HN 1.408 nan 8.150 nan 0.000 0.445 5 A N -0.113 122.702 122.820 -0.008 0.000 1.902 5 A HA -0.186 4.137 4.320 0.004 0.000 0.217 5 A C 1.806 179.383 177.584 -0.010 0.000 1.181 5 A CA 1.824 53.856 52.037 -0.009 0.000 0.623 5 A CB -0.551 18.444 19.000 -0.008 0.000 0.818 5 A HN 0.487 nan 8.150 nan 0.000 0.443 6 D N -0.149 120.247 120.400 -0.007 0.000 2.117 6 D HA -0.123 4.520 4.640 0.004 0.000 0.197 6 D C 1.911 178.197 176.300 -0.023 0.000 0.987 6 D CA 1.335 55.333 54.000 -0.004 0.000 0.829 6 D CB -0.272 40.536 40.800 0.013 0.000 0.961 6 D HN 0.482 nan 8.370 nan 0.000 0.460 7 K N 0.139 120.523 120.400 -0.026 0.000 2.063 7 K HA -0.100 4.223 4.320 0.004 0.000 0.208 7 K C 2.200 178.767 176.600 -0.055 0.000 1.048 7 K CA 1.279 57.536 56.287 -0.050 0.000 0.928 7 K CB -0.198 32.280 32.500 -0.035 0.000 0.713 7 K HN 0.057 nan 8.250 nan 0.000 0.442 8 T N 1.023 115.557 114.554 -0.034 0.000 2.708 8 T HA -0.116 4.237 4.350 0.004 0.000 0.266 8 T C 1.532 176.218 174.700 -0.022 0.000 1.037 8 T CA 1.538 63.623 62.100 -0.026 0.000 1.146 8 T CB -0.359 68.499 68.868 -0.017 0.000 0.865 8 T HN 0.343 nan 8.240 nan 0.000 0.435 9 N N 0.359 119.047 118.700 -0.020 0.000 2.120 9 N HA -0.093 4.650 4.740 0.004 0.000 0.188 9 N C 1.873 177.376 175.510 -0.010 0.000 1.024 9 N CA 0.936 53.980 53.050 -0.010 0.000 0.852 9 N CB -0.191 38.291 38.487 -0.008 0.000 1.003 9 N HN 0.113 nan 8.380 nan 0.000 0.424 10 V N 1.663 121.544 119.914 -0.055 0.000 2.307 10 V HA -0.220 3.902 4.120 0.004 0.000 0.245 10 V C 2.058 178.103 176.094 -0.081 0.000 1.045 10 V CA 1.610 63.834 62.300 -0.126 0.000 1.024 10 V CB -0.390 31.224 31.823 -0.348 0.000 0.651 10 V HN 0.268 nan 8.190 nan 0.000 0.449 11 K N 0.186 120.537 120.400 -0.082 0.000 2.063 11 K HA -0.172 4.151 4.320 0.004 0.000 0.208 11 K C 2.287 178.917 176.600 0.048 0.000 1.048 11 K CA 1.552 57.826 56.287 -0.022 0.000 0.928 11 K CB -0.420 32.057 32.500 -0.038 0.000 0.713 11 K HN 0.489 nan 8.250 nan 0.000 0.442 12 A N 1.534 124.373 122.820 0.032 0.000 1.855 12 A HA -0.098 4.225 4.320 0.004 0.000 0.215 12 A C 2.406 180.033 177.584 0.071 0.000 1.191 12 A CA 1.801 53.863 52.037 0.042 0.000 0.613 12 A CB -0.771 18.243 19.000 0.023 0.000 0.829 12 A HN 0.326 nan 8.150 nan 0.000 0.442 13 A N -1.768 121.108 122.820 0.093 0.000 1.908 13 A HA -0.207 4.115 4.320 0.004 0.000 0.218 13 A C 2.131 179.815 177.584 0.166 0.000 1.181 13 A CA 1.330 53.445 52.037 0.130 0.000 0.627 13 A CB -0.873 18.226 19.000 0.166 0.000 0.818 13 A HN 0.820 nan 8.150 nan 0.000 0.445 14 W N 1.350 122.643 121.300 -0.012 0.000 2.467 14 W HA -0.151 4.511 4.660 0.004 0.000 0.275 14 W C 2.502 179.028 176.519 0.010 0.000 1.239 14 W CA 1.560 58.906 57.345 0.001 0.000 1.266 14 W CB -0.011 29.418 29.460 -0.051 0.000 1.112 14 W HN 0.580 nan 8.180 nan 0.000 0.576 15 S N 0.332 116.094 115.700 0.102 0.000 2.423 15 S HA -0.179 4.294 4.470 0.004 0.000 0.231 15 S C 1.515 176.097 174.600 -0.030 0.000 1.014 15 S CA 1.158 59.375 58.200 0.027 0.000 0.965 15 S CB -0.280 62.943 63.200 0.037 0.000 0.785 15 S HN 0.102 nan 8.310 nan 0.000 0.495 16 K N 0.749 121.133 120.400 -0.028 0.000 2.228 16 K HA 0.253 4.576 4.320 0.004 0.000 0.202 16 K C 1.896 178.453 176.600 -0.072 0.000 1.051 16 K CA 0.686 56.957 56.287 -0.026 0.000 0.960 16 K CB -0.280 32.227 32.500 0.010 0.000 0.743 16 K HN 0.254 nan 8.250 nan 0.000 0.458 17 V N 0.222 120.009 119.914 -0.211 0.000 2.358 17 V HA -0.096 4.027 4.120 0.004 0.000 0.246 17 V C 1.655 177.563 176.094 -0.310 0.000 1.047 17 V CA 1.601 63.692 62.300 -0.348 0.000 1.035 17 V CB -1.100 30.183 31.823 -0.901 0.000 0.658 17 V HN 0.610 nan 8.190 nan 0.000 0.452 18 G N 0.486 109.101 108.800 -0.308 0.000 2.651 18 G HA2 -0.352 3.611 3.960 0.004 0.000 0.315 18 G HA3 -0.352 3.611 3.960 0.004 0.000 0.315 18 G C 1.062 175.820 174.900 -0.237 0.000 1.258 18 G CA 0.497 45.479 45.100 -0.196 0.000 1.002 18 G HN 1.004 nan 8.290 nan 0.000 0.551 19 G N -1.141 107.497 108.800 -0.271 0.000 2.776 19 G HA2 0.245 4.208 3.960 0.004 0.000 0.209 19 G HA3 0.245 4.208 3.960 0.004 0.000 0.209 19 G C 1.046 175.651 174.900 -0.491 0.000 1.145 19 G CA 1.387 46.284 45.100 -0.339 0.000 0.791 19 G HN 0.851 nan 8.290 nan 0.000 0.530 20 H N -0.357 118.442 119.070 -0.453 0.000 2.526 20 H HA 0.408 4.966 4.556 0.004 0.000 0.274 20 H C 2.436 177.273 175.328 -0.819 0.000 0.999 20 H CA 0.269 55.877 56.048 -0.733 0.000 1.157 20 H CB 0.580 29.638 29.762 -1.173 0.000 1.407 20 H HN 0.325 nan 8.280 nan 0.000 0.568 21 A N 0.511 123.088 122.820 -0.406 0.000 1.908 21 A HA -0.163 4.160 4.320 0.004 0.000 0.218 21 A C 2.606 180.157 177.584 -0.055 0.000 1.181 21 A CA 1.771 53.691 52.037 -0.195 0.000 0.627 21 A CB -1.067 17.953 19.000 0.034 0.000 0.818 21 A HN 0.530 nan 8.150 nan 0.000 0.445 22 G N -0.715 108.041 108.800 -0.073 0.000 2.403 22 G HA2 -0.187 3.776 3.960 0.004 0.000 0.216 22 G HA3 -0.187 3.776 3.960 0.004 0.000 0.216 22 G C 1.478 176.366 174.900 -0.020 0.000 1.154 22 G CA 1.003 46.093 45.100 -0.018 0.000 0.784 22 G HN 0.698 nan 8.290 nan 0.000 0.538 23 E N -0.603 119.551 120.200 -0.077 0.000 2.110 23 E HA -0.167 4.185 4.350 0.004 0.000 0.193 23 E C 2.013 178.671 176.600 0.097 0.000 0.988 23 E CA 0.764 57.149 56.400 -0.024 0.000 0.804 23 E CB -0.232 29.427 29.700 -0.069 0.000 0.745 23 E HN 0.443 nan 8.360 nan 0.000 0.458 24 Y N 0.393 120.634 120.300 -0.099 0.000 2.242 24 Y HA 0.050 4.603 4.550 0.005 0.000 0.291 24 Y C 2.572 178.444 175.900 -0.047 0.000 1.137 24 Y CA 0.996 59.030 58.100 -0.109 0.000 1.181 24 Y CB -1.201 37.184 38.460 -0.125 0.000 0.989 24 Y HN 0.188 nan 8.280 nan 0.000 0.527 25 G N -0.322 108.564 108.800 0.143 0.000 2.418 25 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 25 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 25 G C 1.952 176.849 174.900 -0.006 0.000 1.158 25 G CA 1.212 46.349 45.100 0.061 0.000 0.771 25 G HN 0.448 nan 8.290 nan 0.000 0.545 26 A N 0.560 123.388 122.820 0.014 0.000 1.898 26 A HA 0.029 4.351 4.320 0.004 0.000 0.216 26 A C 2.150 179.727 177.584 -0.011 0.000 1.181 26 A CA 1.924 53.961 52.037 0.000 0.000 0.620 26 A CB -0.432 18.583 19.000 0.025 0.000 0.819 26 A HN 0.467 nan 8.150 nan 0.000 0.442 27 E N -0.048 120.162 120.200 0.016 0.000 2.110 27 E HA -0.115 4.238 4.350 0.004 0.000 0.193 27 E C 2.107 178.679 176.600 -0.046 0.000 0.988 27 E CA 0.971 57.374 56.400 0.006 0.000 0.804 27 E CB -0.243 29.487 29.700 0.051 0.000 0.745 27 E HN 0.525 nan 8.360 nan 0.000 0.458 28 A N 1.062 123.849 122.820 -0.054 0.000 1.902 28 A HA -0.163 4.159 4.320 0.004 0.000 0.217 28 A C 2.189 179.671 177.584 -0.170 0.000 1.181 28 A CA 1.173 53.156 52.037 -0.090 0.000 0.623 28 A CB -0.666 18.299 19.000 -0.058 0.000 0.818 28 A HN 0.308 nan 8.150 nan 0.000 0.443 29 L N -0.621 120.462 121.223 -0.232 0.000 2.046 29 L HA -0.235 4.108 4.340 0.004 0.000 0.208 29 L C 2.646 179.142 176.870 -0.623 0.000 1.077 29 L CA 1.822 56.362 54.840 -0.500 0.000 0.747 29 L CB -0.658 41.158 42.059 -0.405 0.000 0.896 29 L HN 0.492 nan 8.230 nan 0.000 0.432 30 E N -0.091 119.971 120.200 -0.230 0.000 2.051 30 E HA -0.229 4.123 4.350 0.004 0.000 0.192 30 E C 2.314 178.879 176.600 -0.059 0.000 0.991 30 E CA 1.069 57.440 56.400 -0.048 0.000 0.799 30 E CB -0.153 29.555 29.700 0.013 0.000 0.748 30 E HN 0.415 nan 8.360 nan 0.000 0.449 31 R N 0.443 120.895 120.500 -0.080 0.000 2.091 31 R HA -0.147 4.195 4.340 0.004 0.000 0.238 31 R C 2.468 178.765 176.300 -0.004 0.000 1.136 31 R CA 1.630 57.703 56.100 -0.045 0.000 0.959 31 R CB -0.377 29.891 30.300 -0.054 0.000 0.856 31 R HN 0.251 nan 8.270 nan 0.000 0.437 32 M N 0.208 119.775 119.600 -0.055 0.000 2.086 32 M HA -0.175 4.307 4.480 0.004 0.000 0.261 32 M C 1.701 178.082 176.300 0.134 0.000 1.067 32 M CA 1.828 57.175 55.300 0.078 0.000 1.116 32 M CB -0.107 32.414 32.600 -0.131 0.000 1.348 32 M HN 0.103 nan 8.290 nan 0.000 0.407 33 F N 0.301 120.315 119.950 0.107 0.000 2.134 33 F HA -0.258 4.272 4.527 0.004 0.000 0.299 33 F C 2.095 177.924 175.800 0.047 0.000 1.097 33 F CA 0.817 58.865 58.000 0.080 0.000 1.264 33 F CB -0.325 38.681 39.000 0.010 0.000 1.001 33 F HN 0.162 nan 8.300 nan 0.000 0.479 34 L N -0.665 120.665 121.223 0.179 0.000 2.131 34 L HA -0.022 4.320 4.340 0.004 0.000 0.206 34 L C 2.728 179.570 176.870 -0.045 0.000 1.087 34 L CA 1.201 56.075 54.840 0.058 0.000 0.767 34 L CB -1.162 40.907 42.059 0.018 0.000 0.917 34 L HN 0.180 nan 8.230 nan 0.000 0.441 35 G N -0.468 108.249 108.800 -0.139 0.000 2.464 35 G HA2 -0.094 3.868 3.960 0.004 0.000 0.217 35 G HA3 -0.094 3.868 3.960 0.004 0.000 0.217 35 G C 0.385 174.813 174.900 -0.787 0.000 1.138 35 G CA 0.110 44.909 45.100 -0.502 0.000 0.793 35 G HN 0.249 nan 8.290 nan 0.000 0.539 36 F N 0.023 120.027 119.950 0.090 0.000 2.769 36 F HA 0.357 4.896 4.527 0.019 0.000 0.358 36 F C -1.916 173.965 175.800 0.134 0.000 1.285 36 F CA -1.916 56.143 58.000 0.097 0.000 1.199 36 F CB 2.333 41.388 39.000 0.091 0.000 1.558 36 F HN -0.112 nan 8.300 nan 0.000 0.583 37 P HA -0.172 nan 4.420 nan 0.000 0.221 37 P C 1.760 179.175 177.300 0.192 0.000 1.145 37 P CA 1.595 64.801 63.100 0.177 0.000 0.795 37 P CB -0.096 31.665 31.700 0.101 0.000 0.775 38 T N -3.802 110.871 114.554 0.198 0.000 2.881 38 T HA -0.150 4.202 4.350 0.004 0.000 0.270 38 T C 1.672 176.502 174.700 0.217 0.000 1.068 38 T CA 1.836 64.033 62.100 0.162 0.000 1.131 38 T CB -1.773 67.179 68.868 0.139 0.000 0.871 38 T HN 0.237 nan 8.240 nan 0.000 0.479 39 T N -0.017 114.736 114.554 0.332 0.000 3.072 39 T HA 0.081 4.434 4.350 0.004 0.000 0.266 39 T C 1.705 176.778 174.700 0.622 0.000 1.127 39 T CA 0.447 62.837 62.100 0.484 0.000 1.107 39 T CB -0.441 68.708 68.868 0.469 0.000 0.910 39 T HN 0.467 nan 8.240 nan 0.000 0.513 40 K N 1.413 122.066 120.400 0.421 0.000 2.365 40 K HA -0.025 4.298 4.320 0.004 0.000 0.199 40 K C 2.505 179.235 176.600 0.216 0.000 1.045 40 K CA 1.406 57.862 56.287 0.282 0.000 0.962 40 K CB -0.387 32.167 32.500 0.091 0.000 0.759 40 K HN 0.660 nan 8.250 nan 0.000 0.469 41 T N -1.674 112.913 114.554 0.056 0.000 3.007 41 T HA -0.138 4.214 4.350 0.004 0.000 0.270 41 T C 1.411 175.945 174.700 -0.276 0.000 1.107 41 T CA 0.789 62.798 62.100 -0.152 0.000 1.118 41 T CB -0.330 68.359 68.868 -0.299 0.000 0.889 41 T HN 0.188 nan 8.240 nan 0.000 0.506 42 Y N 0.526 120.738 120.300 -0.146 0.000 2.490 42 Y HA 0.460 5.010 4.550 -0.001 0.000 0.281 42 Y C 0.160 175.622 175.900 -0.730 0.000 1.174 42 Y CA -1.065 56.743 58.100 -0.487 0.000 1.295 42 Y CB -0.177 37.844 38.460 -0.732 0.000 1.062 42 Y HN 0.214 nan 8.280 nan 0.000 0.522 43 F N -0.676 119.325 119.950 0.085 0.000 2.588 43 F HA 0.527 5.054 4.527 0.001 0.000 0.314 43 F C -2.396 173.405 175.800 0.001 0.000 1.069 43 F CA -3.244 54.770 58.000 0.023 0.000 0.931 43 F CB 0.829 39.797 39.000 -0.054 0.000 1.260 43 F HN -0.302 nan 8.300 nan 0.000 0.465 44 P HA 0.040 nan 4.420 nan 0.000 0.268 44 P C 0.367 177.773 177.300 0.175 0.000 1.204 44 P CA 0.237 63.443 63.100 0.176 0.000 0.768 44 P CB 0.500 32.305 31.700 0.176 0.000 0.842 45 H N 3.196 122.325 119.070 0.098 0.000 2.353 45 H HA -0.222 4.336 4.556 0.004 0.000 0.298 45 H C 1.531 176.917 175.328 0.096 0.000 1.103 45 H CA 1.794 57.880 56.048 0.064 0.000 1.293 45 H CB -0.637 29.170 29.762 0.076 0.000 1.372 45 H HN 0.452 nan 8.280 nan 0.000 0.501 46 F N 1.146 121.120 119.950 0.041 0.000 2.126 46 F HA -0.219 4.311 4.527 0.004 0.000 0.299 46 F C 1.798 177.569 175.800 -0.048 0.000 1.096 46 F CA 1.981 60.007 58.000 0.043 0.000 1.255 46 F CB -0.188 38.877 39.000 0.107 0.000 0.997 46 F HN 0.226 nan 8.300 nan 0.000 0.479 47 D N 0.189 120.689 120.400 0.165 0.000 2.264 47 D HA -0.102 4.540 4.640 0.004 0.000 0.208 47 D C 2.241 178.451 176.300 -0.150 0.000 0.966 47 D CA 1.119 55.156 54.000 0.061 0.000 0.864 47 D CB -0.167 40.701 40.800 0.113 0.000 0.933 47 D HN 0.359 nan 8.370 nan 0.000 0.499 48 L N -0.498 120.561 121.223 -0.274 0.000 2.354 48 L HA 0.081 4.424 4.340 0.004 0.000 0.212 48 L C 1.709 178.348 176.870 -0.385 0.000 1.091 48 L CA 0.600 55.222 54.840 -0.363 0.000 0.828 48 L CB 0.171 41.960 42.059 -0.451 0.000 0.973 48 L HN -0.113 nan 8.230 nan 0.000 0.461 49 S N -2.543 112.813 115.700 -0.573 0.000 2.554 49 S HA 0.154 4.627 4.470 0.004 0.000 0.227 49 S C 1.234 175.348 174.600 -0.810 0.000 1.050 49 S CA -0.195 57.587 58.200 -0.696 0.000 0.927 49 S CB 0.356 62.976 63.200 -0.967 0.000 0.859 49 S HN 0.361 nan 8.310 nan 0.000 0.494 50 H N 0.380 119.089 119.070 -0.601 0.000 3.058 50 H HA 0.471 5.030 4.556 0.005 0.000 0.266 50 H C 0.770 175.670 175.328 -0.713 0.000 1.135 50 H CA 0.332 55.957 56.048 -0.706 0.000 1.174 50 H CB 0.985 30.134 29.762 -1.022 0.000 1.581 50 H HN 0.402 nan 8.280 nan 0.000 0.553 51 G N -0.311 108.229 108.800 -0.433 0.000 2.721 51 G HA2 0.367 4.330 3.960 0.004 0.000 0.296 51 G HA3 0.367 4.330 3.960 0.004 0.000 0.296 51 G C 0.075 174.925 174.900 -0.083 0.000 1.383 51 G CA 0.052 45.050 45.100 -0.170 0.000 0.788 51 G HN 0.100 nan 8.290 nan 0.000 0.500 52 S N -2.760 112.940 115.700 -0.001 0.000 2.615 52 S HA 0.363 4.835 4.470 0.004 0.000 0.277 52 S C 1.994 176.624 174.600 0.049 0.000 1.068 52 S CA 1.459 59.667 58.200 0.013 0.000 1.315 52 S CB 0.146 63.349 63.200 0.005 0.000 1.193 52 S HN 1.514 nan 8.310 nan 0.000 0.656 53 A N 2.402 125.263 122.820 0.069 0.000 1.883 53 A HA -0.112 4.211 4.320 0.004 0.000 0.217 53 A C 2.251 179.889 177.584 0.090 0.000 1.186 53 A CA 1.807 53.891 52.037 0.077 0.000 0.624 53 A CB -0.663 18.387 19.000 0.084 0.000 0.822 53 A HN 0.496 nan 8.150 nan 0.000 0.444 54 Q N -0.435 119.429 119.800 0.105 0.000 2.123 54 Q HA -0.046 4.297 4.340 0.004 0.000 0.199 54 Q C 2.332 178.414 176.000 0.136 0.000 0.966 54 Q CA 1.395 57.271 55.803 0.121 0.000 0.845 54 Q CB -0.882 27.936 28.738 0.134 0.000 0.907 54 Q HN 0.489 nan 8.270 nan 0.000 0.439 55 V N 1.596 121.574 119.914 0.106 0.000 2.295 55 V HA -0.245 3.878 4.120 0.004 0.000 0.246 55 V C 2.279 178.445 176.094 0.120 0.000 1.049 55 V CA 1.730 64.102 62.300 0.121 0.000 1.024 55 V CB -0.436 31.450 31.823 0.105 0.000 0.648 55 V HN 0.330 nan 8.190 nan 0.000 0.447 56 K N 0.084 120.538 120.400 0.089 0.000 2.097 56 K HA -0.146 4.177 4.320 0.004 0.000 0.206 56 K C 2.281 178.934 176.600 0.089 0.000 1.049 56 K CA 1.472 57.802 56.287 0.072 0.000 0.933 56 K CB -0.370 32.163 32.500 0.055 0.000 0.717 56 K HN 0.492 nan 8.250 nan 0.000 0.442 57 A N 0.779 123.667 122.820 0.113 0.000 1.898 57 A HA -0.204 4.119 4.320 0.004 0.000 0.216 57 A C 1.967 179.662 177.584 0.186 0.000 1.181 57 A CA 1.366 53.478 52.037 0.125 0.000 0.620 57 A CB -0.805 18.266 19.000 0.118 0.000 0.819 57 A HN 0.410 nan 8.150 nan 0.000 0.442 58 H N -0.665 118.466 119.070 0.102 0.000 2.387 58 H HA -0.119 4.439 4.556 0.003 0.000 0.299 58 H C 2.242 177.633 175.328 0.104 0.000 1.090 58 H CA 0.998 57.123 56.048 0.129 0.000 1.332 58 H CB -0.124 29.738 29.762 0.167 0.000 1.386 58 H HN 0.469 nan 8.280 nan 0.000 0.516 59 G N 0.638 109.468 108.800 0.051 0.000 2.418 59 G HA2 -0.309 3.653 3.960 0.004 0.000 0.217 59 G HA3 -0.309 3.653 3.960 0.004 0.000 0.217 59 G C 1.787 176.697 174.900 0.016 0.000 1.158 59 G CA 0.904 45.990 45.100 -0.023 0.000 0.771 59 G HN 0.260 nan 8.290 nan 0.000 0.545 60 K N 0.571 121.002 120.400 0.051 0.000 2.057 60 K HA -0.006 4.316 4.320 0.004 0.000 0.207 60 K C 2.509 179.153 176.600 0.073 0.000 1.049 60 K CA 0.967 57.286 56.287 0.054 0.000 0.931 60 K CB -0.028 32.504 32.500 0.052 0.000 0.714 60 K HN 0.041 nan 8.250 nan 0.000 0.440 61 K N 0.083 120.541 120.400 0.096 0.000 2.097 61 K HA -0.054 4.269 4.320 0.004 0.000 0.205 61 K C 2.084 178.743 176.600 0.098 0.000 1.050 61 K CA 1.033 57.391 56.287 0.118 0.000 0.938 61 K CB -0.540 32.072 32.500 0.187 0.000 0.718 61 K HN 0.032 nan 8.250 nan 0.000 0.442 62 V N 0.983 120.922 119.914 0.041 0.000 2.295 62 V HA -0.191 3.932 4.120 0.004 0.000 0.246 62 V C 2.473 178.621 176.094 0.089 0.000 1.049 62 V CA 2.250 64.559 62.300 0.014 0.000 1.024 62 V CB -1.077 30.690 31.823 -0.093 0.000 0.648 62 V HN 0.421 nan 8.190 nan 0.000 0.447 63 G N -0.496 108.375 108.800 0.119 0.000 2.418 63 G HA2 -0.253 3.710 3.960 0.004 0.000 0.217 63 G HA3 -0.253 3.710 3.960 0.004 0.000 0.217 63 G C 1.250 176.283 174.900 0.222 0.000 1.158 63 G CA 1.049 46.276 45.100 0.213 0.000 0.771 63 G HN 0.501 nan 8.290 nan 0.000 0.545 64 D N 0.921 121.407 120.400 0.143 0.000 2.117 64 D HA -0.001 4.642 4.640 0.004 0.000 0.198 64 D C 2.805 179.173 176.300 0.115 0.000 0.982 64 D CA 1.188 55.265 54.000 0.128 0.000 0.828 64 D CB -0.421 40.435 40.800 0.094 0.000 0.967 64 D HN 0.304 nan 8.370 nan 0.000 0.464 65 A N 0.484 123.360 122.820 0.094 0.000 1.969 65 A HA -0.071 4.251 4.320 0.004 0.000 0.218 65 A C 2.345 179.952 177.584 0.038 0.000 1.169 65 A CA 0.717 52.790 52.037 0.061 0.000 0.635 65 A CB -0.625 18.405 19.000 0.050 0.000 0.810 65 A HN 0.195 nan 8.150 nan 0.000 0.445 66 L N -0.880 120.370 121.223 0.044 0.000 2.093 66 L HA -0.128 4.215 4.340 0.004 0.000 0.208 66 L C 2.711 179.474 176.870 -0.179 0.000 1.085 66 L CA 1.616 56.420 54.840 -0.060 0.000 0.755 66 L CB -0.831 41.175 42.059 -0.087 0.000 0.904 66 L HN 0.317 nan 8.230 nan 0.000 0.435 67 T N 0.316 114.888 114.554 0.029 0.000 2.746 67 T HA -0.189 4.163 4.350 0.004 0.000 0.267 67 T C 1.841 176.564 174.700 0.039 0.000 1.039 67 T CA 1.269 63.422 62.100 0.088 0.000 1.142 67 T CB -0.211 68.844 68.868 0.312 0.000 0.866 67 T HN 0.122 nan 8.240 nan 0.000 0.444 68 L N 1.446 122.719 121.223 0.083 0.000 2.017 68 L HA 0.047 4.389 4.340 0.004 0.000 0.208 68 L C 2.623 179.608 176.870 0.191 0.000 1.073 68 L CA 1.928 56.855 54.840 0.145 0.000 0.745 68 L CB -0.974 41.147 42.059 0.102 0.000 0.894 68 L HN 0.219 nan 8.230 nan 0.000 0.432 69 A N -1.171 121.707 122.820 0.096 0.000 1.908 69 A HA -0.171 4.152 4.320 0.004 0.000 0.218 69 A C 2.269 179.902 177.584 0.082 0.000 1.181 69 A CA 2.031 54.144 52.037 0.126 0.000 0.627 69 A CB -1.157 17.925 19.000 0.137 0.000 0.818 69 A HN 0.317 nan 8.150 nan 0.000 0.445 70 V N -0.255 119.599 119.914 -0.099 0.000 2.490 70 V HA -0.159 3.964 4.120 0.004 0.000 0.250 70 V C 2.580 178.582 176.094 -0.153 0.000 1.061 70 V CA 1.838 63.974 62.300 -0.274 0.000 1.064 70 V CB -1.068 30.465 31.823 -0.484 0.000 0.670 70 V HN 0.637 nan 8.190 nan 0.000 0.461 71 G N -1.703 107.031 108.800 -0.111 0.000 2.848 71 G HA2 -0.098 3.865 3.960 0.004 0.000 0.208 71 G HA3 -0.098 3.865 3.960 0.004 0.000 0.208 71 G C 0.538 175.142 174.900 -0.493 0.000 1.152 71 G CA 0.161 45.112 45.100 -0.248 0.000 0.789 71 G HN 0.679 nan 8.290 nan 0.000 0.531 72 H N -0.810 118.247 119.070 -0.022 0.000 2.779 72 H HA 0.312 4.870 4.556 0.004 0.000 0.230 72 H C 1.406 176.732 175.328 -0.003 0.000 1.365 72 H CA -0.491 55.551 56.048 -0.010 0.000 1.086 72 H CB 0.436 30.194 29.762 -0.006 0.000 2.038 72 H HN 0.080 nan 8.280 nan 0.000 0.558 73 L N -0.150 121.099 121.223 0.043 0.000 2.265 73 L HA -0.136 4.207 4.340 0.004 0.000 0.215 73 L C 1.337 178.234 176.870 0.046 0.000 1.117 73 L CA 1.140 56.008 54.840 0.047 0.000 0.782 73 L CB 0.066 42.123 42.059 -0.004 0.000 0.914 73 L HN 0.474 nan 8.230 nan 0.000 0.441 74 D N -0.590 119.833 120.400 0.038 0.000 2.277 74 D HA -0.101 4.542 4.640 0.004 0.000 0.208 74 D C 0.408 176.731 176.300 0.039 0.000 0.962 74 D CA 1.046 55.065 54.000 0.031 0.000 0.865 74 D CB 0.206 41.018 40.800 0.021 0.000 0.939 74 D HN 0.206 nan 8.370 nan 0.000 0.510 75 D N -0.036 120.401 120.400 0.062 0.000 2.735 75 D HA 0.136 4.779 4.640 0.004 0.000 0.291 75 D C 1.247 177.566 176.300 0.031 0.000 1.205 75 D CA -0.192 53.833 54.000 0.041 0.000 0.777 75 D CB 0.041 40.866 40.800 0.042 0.000 1.234 75 D HN -0.101 nan 8.370 nan 0.000 0.520 76 L N 0.940 122.177 121.223 0.024 0.000 2.046 76 L HA 0.007 4.349 4.340 0.004 0.000 0.208 76 L C -0.588 176.260 176.870 -0.037 0.000 1.077 76 L CA 1.140 55.981 54.840 0.002 0.000 0.747 76 L CB -1.133 40.924 42.059 -0.003 0.000 0.896 76 L HN 0.248 nan 8.230 nan 0.000 0.432 77 P HA -0.148 nan 4.420 nan 0.000 0.218 77 P C 1.461 178.728 177.300 -0.055 0.000 1.148 77 P CA 1.702 64.770 63.100 -0.052 0.000 0.822 77 P CB -0.139 31.536 31.700 -0.042 0.000 0.784 78 G N -0.498 108.271 108.800 -0.051 0.000 2.453 78 G HA2 -0.052 3.911 3.960 0.004 0.000 0.215 78 G HA3 -0.052 3.911 3.960 0.004 0.000 0.215 78 G C 1.555 176.394 174.900 -0.101 0.000 1.147 78 G CA 0.675 45.737 45.100 -0.064 0.000 0.802 78 G HN 0.311 nan 8.290 nan 0.000 0.535 79 A N 0.149 122.894 122.820 -0.125 0.000 2.016 79 A HA 0.358 4.681 4.320 0.004 0.000 0.217 79 A C 2.052 179.572 177.584 -0.106 0.000 1.162 79 A CA 0.651 52.578 52.037 -0.184 0.000 0.662 79 A CB -0.110 18.749 19.000 -0.235 0.000 0.812 79 A HN 0.323 nan 8.150 nan 0.000 0.450 80 L N -0.945 120.231 121.223 -0.079 0.000 2.766 80 L HA 0.094 4.436 4.340 0.004 0.000 0.242 80 L C 2.294 179.129 176.870 -0.058 0.000 1.136 80 L CA 0.636 55.438 54.840 -0.064 0.000 0.933 80 L CB 0.086 42.096 42.059 -0.081 0.000 1.241 80 L HN 0.434 nan 8.230 nan 0.000 0.522 81 S N 1.336 116.999 115.700 -0.061 0.000 2.378 81 S HA -0.334 4.139 4.470 0.004 0.000 0.229 81 S C 1.747 176.323 174.600 -0.040 0.000 1.052 81 S CA 2.529 60.695 58.200 -0.056 0.000 1.084 81 S CB -0.167 63.001 63.200 -0.054 0.000 0.950 81 S HN 0.564 nan 8.310 nan 0.000 0.440 82 D N 0.559 120.944 120.400 -0.025 0.000 2.149 82 D HA -0.075 4.567 4.640 0.004 0.000 0.198 82 D C 1.907 178.222 176.300 0.026 0.000 0.990 82 D CA 1.366 55.364 54.000 -0.005 0.000 0.839 82 D CB -0.416 40.384 40.800 -0.001 0.000 0.948 82 D HN 0.563 nan 8.370 nan 0.000 0.460 83 L N -0.436 120.815 121.223 0.046 0.000 2.217 83 L HA -0.052 4.291 4.340 0.004 0.000 0.211 83 L C 2.511 179.486 176.870 0.175 0.000 1.107 83 L CA 0.760 55.689 54.840 0.148 0.000 0.783 83 L CB -0.439 41.702 42.059 0.137 0.000 0.919 83 L HN 0.041 nan 8.230 nan 0.000 0.442 84 S N 0.167 115.878 115.700 0.019 0.000 2.371 84 S HA -0.181 4.292 4.470 0.004 0.000 0.224 84 S C 1.892 176.473 174.600 -0.031 0.000 1.029 84 S CA 1.232 59.400 58.200 -0.054 0.000 0.978 84 S CB -0.270 62.851 63.200 -0.133 0.000 0.833 84 S HN 0.460 nan 8.310 nan 0.000 0.466 85 N N 0.803 119.497 118.700 -0.011 0.000 2.104 85 N HA -0.149 4.593 4.740 0.004 0.000 0.190 85 N C 1.923 177.466 175.510 0.054 0.000 1.024 85 N CA 1.641 54.702 53.050 0.018 0.000 0.853 85 N CB -0.346 38.144 38.487 0.005 0.000 1.008 85 N HN 0.432 nan 8.380 nan 0.000 0.424 86 L N 0.804 122.043 121.223 0.026 0.000 2.027 86 L HA -0.084 4.259 4.340 0.004 0.000 0.206 86 L C 1.887 178.692 176.870 -0.108 0.000 1.074 86 L CA 1.901 56.709 54.840 -0.054 0.000 0.745 86 L CB -0.884 41.107 42.059 -0.113 0.000 0.898 86 L HN 0.184 nan 8.230 nan 0.000 0.433 87 H N -1.037 118.039 119.070 0.010 0.000 2.403 87 H HA 0.189 4.749 4.556 0.005 0.000 0.298 87 H C 1.966 177.294 175.328 0.001 0.000 1.059 87 H CA 1.288 57.363 56.048 0.045 0.000 1.363 87 H CB -0.048 29.825 29.762 0.185 0.000 1.410 87 H HN 0.503 nan 8.280 nan 0.000 0.528 88 A N -0.453 122.341 122.820 -0.043 0.000 1.909 88 A HA -0.059 4.264 4.320 0.004 0.000 0.209 88 A C 2.038 179.579 177.584 -0.071 0.000 1.247 88 A CA 0.800 52.608 52.037 -0.383 0.000 0.660 88 A CB -0.517 17.816 19.000 -1.111 0.000 0.910 88 A HN 0.515 nan 8.150 nan 0.000 0.465 89 H N 0.154 119.159 119.070 -0.109 0.000 2.333 89 H HA 0.026 4.584 4.556 0.003 0.000 0.302 89 H C 1.802 177.146 175.328 0.025 0.000 1.075 89 H CA 1.736 57.779 56.048 -0.009 0.000 1.348 89 H CB 0.090 29.836 29.762 -0.027 0.000 1.393 89 H HN 0.394 nan 8.280 nan 0.000 0.509 90 K N 0.139 120.475 120.400 -0.106 0.000 2.021 90 K HA 0.015 4.337 4.320 0.004 0.000 0.205 90 K C 2.361 178.910 176.600 -0.084 0.000 1.047 90 K CA 0.868 57.064 56.287 -0.152 0.000 0.943 90 K CB 0.213 32.671 32.500 -0.070 0.000 0.725 90 K HN 0.226 nan 8.250 nan 0.000 0.439 91 L N 0.077 121.277 121.223 -0.038 0.000 2.477 91 L HA 0.132 4.474 4.340 0.004 0.000 0.220 91 L C 0.140 177.074 176.870 0.107 0.000 1.106 91 L CA -0.048 54.793 54.840 0.002 0.000 0.851 91 L CB 0.026 42.044 42.059 -0.069 0.000 0.994 91 L HN 0.122 nan 8.230 nan 0.000 0.462 92 R N -0.175 120.418 120.500 0.156 0.000 3.336 92 R HA -0.133 4.210 4.340 0.004 0.000 0.260 92 R C -0.580 175.920 176.300 0.333 0.000 1.032 92 R CA 0.085 56.359 56.100 0.290 0.000 0.693 92 R CB -2.160 28.256 30.300 0.194 0.000 1.134 92 R HN 0.014 nan 8.270 nan 0.000 0.433 93 V N 1.252 121.324 119.914 0.263 0.000 2.485 93 V HA -0.018 4.105 4.120 0.004 0.000 0.287 93 V C 1.103 177.374 176.094 0.293 0.000 1.022 93 V CA -0.059 62.282 62.300 0.069 0.000 1.067 93 V CB 0.943 32.674 31.823 -0.153 0.000 0.967 93 V HN 0.243 nan 8.190 nan 0.000 0.479 94 D N 7.882 128.436 120.400 0.257 0.000 2.487 94 D HA 0.018 4.661 4.640 0.004 0.000 0.243 94 D C -1.354 175.085 176.300 0.232 0.000 1.154 94 D CA -1.324 52.800 54.000 0.207 0.000 0.876 94 D CB 1.796 42.709 40.800 0.187 0.000 1.161 94 D HN 0.263 nan 8.370 nan 0.000 0.478 95 P HA -0.140 nan 4.420 nan 0.000 0.218 95 P C 1.668 179.127 177.300 0.265 0.000 1.148 95 P CA 0.399 63.722 63.100 0.372 0.000 0.822 95 P CB 0.247 32.084 31.700 0.228 0.000 0.784 96 V N 0.553 120.546 119.914 0.131 0.000 2.453 96 V HA -0.256 3.867 4.120 0.004 0.000 0.252 96 V C 2.092 178.189 176.094 0.004 0.000 1.068 96 V CA 1.920 64.255 62.300 0.058 0.000 1.070 96 V CB -1.263 30.578 31.823 0.029 0.000 0.664 96 V HN 0.180 nan 8.190 nan 0.000 0.461 97 N N -0.218 118.462 118.700 -0.032 0.000 2.309 97 N HA -0.105 4.638 4.740 0.004 0.000 0.182 97 N C 1.611 176.955 175.510 -0.277 0.000 1.018 97 N CA 1.304 54.251 53.050 -0.172 0.000 0.876 97 N CB -0.388 37.973 38.487 -0.210 0.000 0.972 97 N HN 0.518 nan 8.380 nan 0.000 0.434 98 F N 1.506 121.435 119.950 -0.034 0.000 2.259 98 F HA 0.007 4.529 4.527 -0.009 0.000 0.298 98 F C 2.230 177.992 175.800 -0.064 0.000 1.088 98 F CA 0.792 58.756 58.000 -0.059 0.000 1.358 98 F CB -0.036 38.924 39.000 -0.067 0.000 1.040 98 F HN -0.061 nan 8.300 nan 0.000 0.505 99 K N 0.413 120.866 120.400 0.090 0.000 2.057 99 K HA -0.111 4.211 4.320 0.004 0.000 0.206 99 K C 1.981 178.549 176.600 -0.052 0.000 1.050 99 K CA 1.179 57.477 56.287 0.019 0.000 0.935 99 K CB -0.348 32.148 32.500 -0.007 0.000 0.715 99 K HN 0.269 nan 8.250 nan 0.000 0.439 100 L N 0.515 121.639 121.223 -0.166 0.000 2.017 100 L HA -0.187 4.156 4.340 0.004 0.000 0.208 100 L C 2.423 179.215 176.870 -0.130 0.000 1.073 100 L CA 0.634 55.271 54.840 -0.338 0.000 0.745 100 L CB -0.511 41.196 42.059 -0.585 0.000 0.894 100 L HN 0.171 nan 8.230 nan 0.000 0.432 101 L N -0.394 120.770 121.223 -0.098 0.000 2.046 101 L HA -0.179 4.163 4.340 0.004 0.000 0.208 101 L C 2.610 179.477 176.870 -0.004 0.000 1.077 101 L CA 1.759 56.563 54.840 -0.061 0.000 0.747 101 L CB -0.557 41.449 42.059 -0.088 0.000 0.896 101 L HN 0.086 nan 8.230 nan 0.000 0.432 102 S N -1.252 114.466 115.700 0.029 0.000 2.370 102 S HA -0.300 4.173 4.470 0.004 0.000 0.226 102 S C 1.949 176.607 174.600 0.096 0.000 1.033 102 S CA 1.548 59.785 58.200 0.061 0.000 1.011 102 S CB -0.677 62.562 63.200 0.067 0.000 0.852 102 S HN 0.794 nan 8.310 nan 0.000 0.457 103 H N 0.466 119.547 119.070 0.018 0.000 2.353 103 H HA -0.051 4.513 4.556 0.014 0.000 0.300 103 H C 2.083 177.438 175.328 0.046 0.000 1.090 103 H CA 1.762 57.839 56.048 0.049 0.000 1.327 103 H CB -0.739 29.048 29.762 0.042 0.000 1.383 103 H HN 0.373 nan 8.280 nan 0.000 0.508 104 C N -0.064 119.183 119.300 -0.088 0.000 2.435 104 C HA 0.000 4.463 4.460 0.004 0.000 0.279 104 C C 2.952 177.856 174.990 -0.143 0.000 1.321 104 C CA 0.614 59.545 59.018 -0.143 0.000 1.752 104 C CB -1.106 26.623 27.740 -0.017 0.000 1.959 104 C HN 0.564 nan 8.230 nan 0.000 0.500 105 L N 0.168 121.349 121.223 -0.070 0.000 2.027 105 L HA -0.138 4.205 4.340 0.004 0.000 0.206 105 L C 2.528 179.356 176.870 -0.070 0.000 1.074 105 L CA 1.428 56.252 54.840 -0.025 0.000 0.745 105 L CB -0.418 41.682 42.059 0.069 0.000 0.898 105 L HN 0.362 nan 8.230 nan 0.000 0.433 106 L N -1.275 119.913 121.223 -0.059 0.000 2.042 106 L HA -0.242 4.101 4.340 0.004 0.000 0.210 106 L C 2.666 179.282 176.870 -0.423 0.000 1.076 106 L CA 1.183 55.952 54.840 -0.120 0.000 0.749 106 L CB -0.596 41.492 42.059 0.048 0.000 0.893 106 L HN 0.214 nan 8.230 nan 0.000 0.432 107 S N -0.797 114.672 115.700 -0.385 0.000 2.368 107 S HA -0.183 4.290 4.470 0.004 0.000 0.225 107 S C 2.016 176.384 174.600 -0.386 0.000 1.030 107 S CA 1.901 59.859 58.200 -0.404 0.000 0.999 107 S CB -0.318 62.657 63.200 -0.374 0.000 0.844 107 S HN 0.451 nan 8.310 nan 0.000 0.459 108 T N 2.861 117.228 114.554 -0.312 0.000 2.777 108 T HA 0.051 4.403 4.350 0.004 0.000 0.266 108 T C 1.764 176.223 174.700 -0.401 0.000 1.040 108 T CA 0.930 62.861 62.100 -0.282 0.000 1.141 108 T CB -0.418 68.329 68.868 -0.202 0.000 0.868 108 T HN 0.247 nan 8.240 nan 0.000 0.444 109 L N 0.833 121.790 121.223 -0.442 0.000 2.046 109 L HA -0.092 4.250 4.340 0.004 0.000 0.208 109 L C 3.065 179.577 176.870 -0.597 0.000 1.077 109 L CA 1.263 55.823 54.840 -0.466 0.000 0.747 109 L CB -0.720 41.194 42.059 -0.241 0.000 0.896 109 L HN 0.234 nan 8.230 nan 0.000 0.432 110 A N -0.389 121.877 122.820 -0.924 0.000 1.933 110 A HA -0.141 4.182 4.320 0.004 0.000 0.218 110 A C 2.361 179.687 177.584 -0.430 0.000 1.175 110 A CA 1.678 53.228 52.037 -0.812 0.000 0.628 110 A CB -0.763 17.749 19.000 -0.814 0.000 0.814 110 A HN 0.201 nan 8.150 nan 0.000 0.444 111 V N -0.555 119.101 119.914 -0.430 0.000 2.343 111 V HA -0.219 3.903 4.120 0.004 0.000 0.247 111 V C 2.321 178.123 176.094 -0.487 0.000 1.051 111 V CA 2.065 64.101 62.300 -0.439 0.000 1.036 111 V CB -0.839 30.669 31.823 -0.523 0.000 0.654 111 V HN 0.679 nan 8.190 nan 0.000 0.451 112 H N -1.290 117.575 119.070 -0.342 0.000 2.520 112 H HA 0.295 4.854 4.556 0.003 0.000 0.279 112 H C 0.874 176.094 175.328 -0.181 0.000 0.990 112 H CA 0.612 56.493 56.048 -0.278 0.000 1.288 112 H CB 0.599 30.107 29.762 -0.423 0.000 1.446 112 H HN 0.306 nan 8.280 nan 0.000 0.538 113 L N 2.733 123.912 121.223 -0.074 0.000 2.839 113 L HA 0.184 4.526 4.340 0.004 0.000 0.259 113 L C -1.628 175.247 176.870 0.009 0.000 1.369 113 L CA -1.221 53.613 54.840 -0.010 0.000 0.845 113 L CB 1.378 43.457 42.059 0.033 0.000 1.181 113 L HN -0.036 nan 8.230 nan 0.000 0.529 114 P HA -0.146 nan 4.420 nan 0.000 0.216 114 P C 0.756 178.092 177.300 0.061 0.000 1.150 114 P CA 1.364 64.466 63.100 0.004 0.000 0.837 114 P CB 0.281 31.961 31.700 -0.034 0.000 0.786 115 N N -0.205 118.521 118.700 0.043 0.000 2.409 115 N HA -0.058 4.684 4.740 0.004 0.000 0.179 115 N C 1.184 176.731 175.510 0.061 0.000 1.032 115 N CA 0.883 53.961 53.050 0.045 0.000 0.898 115 N CB -0.290 38.212 38.487 0.026 0.000 0.971 115 N HN 0.268 nan 8.380 nan 0.000 0.441 116 D N -0.469 119.980 120.400 0.082 0.000 2.346 116 D HA -0.026 4.617 4.640 0.004 0.000 0.206 116 D C -0.030 176.348 176.300 0.130 0.000 1.001 116 D CA -0.012 54.040 54.000 0.087 0.000 0.871 116 D CB 0.056 40.907 40.800 0.084 0.000 0.943 116 D HN 0.100 nan 8.370 nan 0.000 0.518 117 F N 3.410 123.360 119.950 0.000 0.000 2.626 117 F HA 0.082 4.609 4.527 0.000 0.000 0.353 117 F C 0.801 176.617 175.800 0.027 0.000 1.230 117 F CA -0.507 57.495 58.000 0.003 0.000 1.298 117 F CB -0.417 38.557 39.000 -0.044 0.000 1.670 117 F HN -0.284 nan 8.300 nan 0.000 0.633 118 T N 1.226 115.725 114.554 -0.091 0.000 2.849 118 T HA 0.283 4.636 4.350 0.004 0.000 0.284 118 T C -1.610 173.003 174.700 -0.145 0.000 1.004 118 T CA -1.666 60.392 62.100 -0.070 0.000 1.021 118 T CB 1.266 70.115 68.868 -0.032 0.000 1.013 118 T HN 0.106 nan 8.240 nan 0.000 0.527 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 1.685 178.933 177.300 -0.087 0.000 1.153 119 P CA 1.651 64.717 63.100 -0.057 0.000 0.858 119 P CB -0.334 31.350 31.700 -0.027 0.000 0.789 120 A N -0.857 121.922 122.820 -0.069 0.000 1.933 120 A HA -0.138 4.185 4.320 0.004 0.000 0.218 120 A C 2.350 179.894 177.584 -0.067 0.000 1.175 120 A CA 1.665 53.667 52.037 -0.059 0.000 0.628 120 A CB -1.613 17.364 19.000 -0.038 0.000 0.814 120 A HN 0.050 nan 8.150 nan 0.000 0.444 121 V N -0.625 119.231 119.914 -0.097 0.000 2.453 121 V HA -0.252 3.871 4.120 0.004 0.000 0.247 121 V C 2.364 178.374 176.094 -0.139 0.000 1.048 121 V CA 2.109 64.350 62.300 -0.098 0.000 1.049 121 V CB -0.952 30.813 31.823 -0.097 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.262 119.053 119.070 -0.464 0.000 2.319 122 H HA -0.195 4.362 4.556 0.002 0.000 0.299 122 H C 2.263 177.501 175.328 -0.150 0.000 1.092 122 H CA 1.508 57.236 56.048 -0.533 0.000 1.302 122 H CB 0.111 29.495 29.762 -0.629 0.000 1.373 122 H HN 0.419 nan 8.280 nan 0.000 0.497 123 A N 0.162 122.945 122.820 -0.061 0.000 1.877 123 A HA -0.169 4.153 4.320 0.004 0.000 0.216 123 A C 2.595 180.190 177.584 0.018 0.000 1.186 123 A CA 1.840 53.836 52.037 -0.068 0.000 0.620 123 A CB -0.753 18.194 19.000 -0.088 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.149 115.565 115.700 0.024 0.000 2.383 124 S HA -0.046 4.427 4.470 0.004 0.000 0.227 124 S C 1.806 176.483 174.600 0.128 0.000 1.026 124 S CA 1.320 59.552 58.200 0.054 0.000 0.981 124 S CB -0.421 62.793 63.200 0.024 0.000 0.818 124 S HN 0.491 nan 8.310 nan 0.000 0.472 125 L N 1.187 122.508 121.223 0.164 0.000 2.093 125 L HA -0.146 4.196 4.340 0.004 0.000 0.208 125 L C 2.389 179.436 176.870 0.295 0.000 1.085 125 L CA 1.373 56.385 54.840 0.288 0.000 0.755 125 L CB -0.565 41.692 42.059 0.329 0.000 0.904 125 L HN 0.268 nan 8.230 nan 0.000 0.435 126 D N 0.289 120.832 120.400 0.240 0.000 2.104 126 D HA -0.206 4.436 4.640 0.004 0.000 0.194 126 D C 2.150 178.525 176.300 0.126 0.000 0.994 126 D CA 1.464 55.580 54.000 0.193 0.000 0.830 126 D CB 0.166 41.066 40.800 0.166 0.000 0.959 126 D HN 0.119 nan 8.370 nan 0.000 0.452 127 K N -0.888 119.582 120.400 0.117 0.000 2.057 127 K HA -0.106 4.216 4.320 0.004 0.000 0.206 127 K C 2.053 178.723 176.600 0.117 0.000 1.050 127 K CA 0.893 57.233 56.287 0.089 0.000 0.935 127 K CB -0.348 32.195 32.500 0.073 0.000 0.715 127 K HN 0.193 nan 8.250 nan 0.000 0.439 128 F N 2.098 122.053 119.950 0.008 0.000 2.069 128 F HA -0.181 4.351 4.527 0.009 0.000 0.298 128 F C 1.698 177.484 175.800 -0.024 0.000 1.113 128 F CA 1.413 59.402 58.000 -0.019 0.000 1.214 128 F CB -0.409 38.575 39.000 -0.027 0.000 0.978 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N -0.549 120.544 121.223 -0.216 0.000 2.083 129 L HA -0.206 4.136 4.340 0.004 0.000 0.209 129 L C 2.792 179.540 176.870 -0.202 0.000 1.083 129 L CA 1.495 56.143 54.840 -0.320 0.000 0.752 129 L CB -1.034 40.982 42.059 -0.072 0.000 0.899 129 L HN 0.299 nan 8.230 nan 0.000 0.433 130 S N -0.684 114.962 115.700 -0.090 0.000 2.382 130 S HA -0.176 4.297 4.470 0.004 0.000 0.228 130 S C 2.190 176.727 174.600 -0.104 0.000 1.027 130 S CA 1.788 59.949 58.200 -0.064 0.000 0.991 130 S CB -0.063 63.129 63.200 -0.013 0.000 0.823 130 S HN 0.407 nan 8.310 nan 0.000 0.469 131 S N 0.613 116.244 115.700 -0.115 0.000 2.383 131 S HA -0.028 4.445 4.470 0.004 0.000 0.227 131 S C 1.877 176.366 174.600 -0.185 0.000 1.026 131 S CA 1.224 59.357 58.200 -0.112 0.000 0.981 131 S CB -0.422 62.749 63.200 -0.048 0.000 0.818 131 S HN 0.424 nan 8.310 nan 0.000 0.472 132 V N 1.677 121.405 119.914 -0.310 0.000 2.343 132 V HA -0.154 3.968 4.120 0.004 0.000 0.247 132 V C 2.424 178.335 176.094 -0.305 0.000 1.051 132 V CA 1.837 63.933 62.300 -0.341 0.000 1.036 132 V CB -0.890 30.627 31.823 -0.510 0.000 0.654 132 V HN 0.422 nan 8.190 nan 0.000 0.451 133 S N -0.426 115.109 115.700 -0.275 0.000 2.370 133 S HA -0.222 4.250 4.470 0.004 0.000 0.226 133 S C 2.094 176.496 174.600 -0.330 0.000 1.033 133 S CA 1.993 60.003 58.200 -0.317 0.000 1.011 133 S CB -0.457 62.666 63.200 -0.129 0.000 0.852 133 S HN 0.674 nan 8.310 nan 0.000 0.457 134 T N 2.091 116.523 114.554 -0.203 0.000 2.684 134 T HA -0.087 4.266 4.350 0.004 0.000 0.267 134 T C 1.919 176.513 174.700 -0.177 0.000 1.036 134 T CA 1.380 63.390 62.100 -0.150 0.000 1.148 134 T CB -0.425 68.385 68.868 -0.095 0.000 0.863 134 T HN 0.193 nan 8.240 nan 0.000 0.436 135 V N 1.398 121.197 119.914 -0.192 0.000 2.343 135 V HA -0.088 4.035 4.120 0.004 0.000 0.247 135 V C 2.449 178.396 176.094 -0.246 0.000 1.051 135 V CA 1.398 63.590 62.300 -0.181 0.000 1.036 135 V CB -0.636 31.095 31.823 -0.155 0.000 0.654 135 V HN 0.452 nan 8.190 nan 0.000 0.451 136 L N 0.702 121.702 121.223 -0.372 0.000 2.265 136 L HA -0.111 4.232 4.340 0.004 0.000 0.215 136 L C 2.122 178.672 176.870 -0.532 0.000 1.117 136 L CA 1.821 56.359 54.840 -0.503 0.000 0.782 136 L CB -0.697 40.864 42.059 -0.830 0.000 0.914 136 L HN 0.587 nan 8.230 nan 0.000 0.441 137 T N -5.361 108.922 114.554 -0.452 0.000 3.176 137 T HA 0.073 4.425 4.350 0.004 0.000 0.263 137 T C 1.558 176.162 174.700 -0.160 0.000 1.021 137 T CA 0.304 62.234 62.100 -0.282 0.000 0.905 137 T CB 0.197 69.029 68.868 -0.060 0.000 1.057 137 T HN 0.283 nan 8.240 nan 0.000 0.558 138 S N 1.588 117.178 115.700 -0.183 0.000 2.436 138 S HA 0.093 4.565 4.470 0.004 0.000 0.228 138 S C 0.875 175.427 174.600 -0.080 0.000 1.014 138 S CA -0.112 58.030 58.200 -0.096 0.000 0.950 138 S CB -0.400 62.743 63.200 -0.095 0.000 0.784 138 S HN 0.577 nan 8.310 nan 0.000 0.504 139 K N 0.775 121.074 120.400 -0.169 0.000 2.682 139 K HA 0.271 4.594 4.320 0.004 0.000 0.189 139 K C -1.178 175.347 176.600 -0.125 0.000 1.062 139 K CA -0.337 55.882 56.287 -0.113 0.000 0.997 139 K CB 0.382 32.816 32.500 -0.110 0.000 1.405 139 K HN 0.205 nan 8.250 nan 0.000 0.588 140 Y N 1.095 121.430 120.300 0.057 0.000 2.519 140 Y HA 0.059 4.611 4.550 0.004 0.000 0.311 140 Y C 0.430 176.419 175.900 0.149 0.000 1.207 140 Y CA 0.285 58.446 58.100 0.101 0.000 1.289 140 Y CB 0.182 38.687 38.460 0.074 0.000 1.059 140 Y HN 0.333 nan 8.280 nan 0.000 0.507 141 R N 0.000 120.607 120.500 0.179 0.000 2.786 141 R HA 0.000 4.343 4.340 0.004 0.000 0.208 141 R CA 0.000 56.174 56.100 0.124 0.000 0.921 141 R CB 0.000 30.386 30.300 0.143 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535