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 1a3n_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 0.000 176.103 176.094 0.014 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 2.684 123.923 121.223 0.026 0.000 2.281 2 L HA 0.577 4.924 4.340 0.012 0.000 0.285 2 L C 0.880 177.765 176.870 0.025 0.000 1.074 2 L CA -0.014 54.849 54.840 0.039 0.000 0.817 2 L CB 1.600 43.701 42.059 0.070 0.000 1.168 2 L HN 0.939 nan 8.230 nan 0.000 0.434 3 S N 3.202 118.912 115.700 0.018 0.000 2.624 3 S HA 0.320 4.797 4.470 0.012 0.000 0.263 3 S C -1.820 172.784 174.600 0.007 0.000 1.287 3 S CA -1.090 57.116 58.200 0.009 0.000 0.990 3 S CB 0.985 64.188 63.200 0.004 0.000 0.950 3 S HN 0.393 nan 8.310 nan 0.000 0.561 4 P HA -0.044 nan 4.420 nan 0.000 0.215 4 P C 1.550 178.848 177.300 -0.003 0.000 1.153 4 P CA 2.011 65.111 63.100 0.000 0.000 0.853 4 P CB -0.331 31.369 31.700 -0.001 0.000 0.788 5 A N -0.195 122.623 122.820 -0.003 0.000 1.930 5 A HA -0.196 4.132 4.320 0.012 0.000 0.217 5 A C 2.003 179.583 177.584 -0.007 0.000 1.175 5 A CA 1.855 53.889 52.037 -0.006 0.000 0.627 5 A CB -1.332 17.664 19.000 -0.007 0.000 0.815 5 A HN 0.088 nan 8.150 nan 0.000 0.443 6 D N 0.044 120.443 120.400 -0.001 0.000 2.117 6 D HA -0.135 4.512 4.640 0.012 0.000 0.197 6 D C 1.888 178.180 176.300 -0.014 0.000 0.987 6 D CA 1.421 55.423 54.000 0.003 0.000 0.829 6 D CB -0.253 40.562 40.800 0.025 0.000 0.961 6 D HN 0.501 nan 8.370 nan 0.000 0.460 7 K N 0.093 120.485 120.400 -0.013 0.000 2.057 7 K HA -0.059 4.268 4.320 0.012 0.000 0.207 7 K C 2.198 178.769 176.600 -0.048 0.000 1.049 7 K CA 1.132 57.397 56.287 -0.037 0.000 0.931 7 K CB -0.153 32.338 32.500 -0.015 0.000 0.714 7 K HN 0.040 nan 8.250 nan 0.000 0.440 8 T N 1.479 116.017 114.554 -0.026 0.000 2.746 8 T HA -0.106 4.251 4.350 0.012 0.000 0.267 8 T C 1.577 176.265 174.700 -0.020 0.000 1.039 8 T CA 1.339 63.427 62.100 -0.020 0.000 1.142 8 T CB -0.245 68.617 68.868 -0.010 0.000 0.866 8 T HN 0.186 nan 8.240 nan 0.000 0.444 9 N N 0.832 119.520 118.700 -0.020 0.000 2.120 9 N HA -0.050 4.697 4.740 0.012 0.000 0.188 9 N C 1.971 177.471 175.510 -0.017 0.000 1.024 9 N CA 0.698 53.742 53.050 -0.011 0.000 0.852 9 N CB -0.754 37.728 38.487 -0.010 0.000 1.003 9 N HN 0.196 nan 8.380 nan 0.000 0.424 10 V N 1.538 121.406 119.914 -0.077 0.000 2.295 10 V HA -0.211 3.916 4.120 0.012 0.000 0.246 10 V C 2.095 178.124 176.094 -0.109 0.000 1.049 10 V CA 1.583 63.775 62.300 -0.180 0.000 1.024 10 V CB -0.352 31.199 31.823 -0.452 0.000 0.648 10 V HN 0.315 nan 8.190 nan 0.000 0.447 11 K N 0.232 120.581 120.400 -0.085 0.000 2.097 11 K HA -0.080 4.248 4.320 0.012 0.000 0.205 11 K C 2.283 178.910 176.600 0.046 0.000 1.050 11 K CA 1.371 57.653 56.287 -0.010 0.000 0.938 11 K CB -0.411 32.079 32.500 -0.018 0.000 0.718 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.593 124.432 122.820 0.031 0.000 1.877 12 A HA -0.111 4.216 4.320 0.012 0.000 0.216 12 A C 2.394 180.024 177.584 0.077 0.000 1.186 12 A CA 1.844 53.908 52.037 0.045 0.000 0.620 12 A CB -0.733 18.286 19.000 0.032 0.000 0.822 12 A HN 0.320 nan 8.150 nan 0.000 0.443 13 A N -1.708 121.174 122.820 0.103 0.000 1.873 13 A HA -0.172 4.155 4.320 0.012 0.000 0.215 13 A C 2.159 179.867 177.584 0.206 0.000 1.186 13 A CA 1.270 53.401 52.037 0.157 0.000 0.616 13 A CB -0.877 18.237 19.000 0.190 0.000 0.823 13 A HN 0.822 nan 8.150 nan 0.000 0.442 14 W N 0.629 121.928 121.300 -0.003 0.000 2.402 14 W HA -0.093 4.573 4.660 0.010 0.000 0.286 14 W C 2.069 178.592 176.519 0.008 0.000 1.221 14 W CA 1.080 58.428 57.345 0.005 0.000 1.257 14 W CB -0.142 29.289 29.460 -0.048 0.000 1.120 14 W HN 0.422 nan 8.180 nan 0.000 0.551 15 G N 0.866 109.731 108.800 0.109 0.000 2.408 15 G HA2 -0.346 3.621 3.960 0.012 0.000 0.217 15 G HA3 -0.346 3.621 3.960 0.012 0.000 0.217 15 G C 1.382 176.261 174.900 -0.034 0.000 1.150 15 G CA 1.369 46.480 45.100 0.019 0.000 0.776 15 G HN 0.133 nan 8.290 nan 0.000 0.542 16 K N 0.749 121.149 120.400 -0.001 0.000 2.148 16 K HA 0.067 4.394 4.320 0.012 0.000 0.204 16 K C 2.326 178.909 176.600 -0.028 0.000 1.050 16 K CA 1.061 57.350 56.287 0.004 0.000 0.942 16 K CB -0.695 31.832 32.500 0.046 0.000 0.724 16 K HN 0.157 nan 8.250 nan 0.000 0.446 17 V N 0.537 120.380 119.914 -0.118 0.000 2.287 17 V HA -0.161 3.966 4.120 0.012 0.000 0.248 17 V C 1.850 177.745 176.094 -0.330 0.000 1.053 17 V CA 1.774 63.921 62.300 -0.255 0.000 1.027 17 V CB -1.495 29.952 31.823 -0.628 0.000 0.646 17 V HN 0.732 nan 8.190 nan 0.000 0.447 18 G N 0.143 108.727 108.800 -0.359 0.000 2.660 18 G HA2 -0.378 3.589 3.960 0.012 0.000 0.321 18 G HA3 -0.378 3.589 3.960 0.012 0.000 0.321 18 G C 1.074 175.754 174.900 -0.366 0.000 1.246 18 G CA 0.813 45.739 45.100 -0.291 0.000 1.000 18 G HN 1.260 nan 8.290 nan 0.000 0.550 19 A N -0.755 121.837 122.820 -0.379 0.000 2.235 19 A HA 0.237 4.564 4.320 0.012 0.000 0.208 19 A C 1.627 178.876 177.584 -0.558 0.000 1.172 19 A CA 1.672 53.459 52.037 -0.417 0.000 0.786 19 A CB -0.431 18.347 19.000 -0.370 0.000 0.804 19 A HN 0.694 nan 8.150 nan 0.000 0.479 20 H N -0.898 117.853 119.070 -0.530 0.000 2.539 20 H HA 0.275 4.838 4.556 0.013 0.000 0.269 20 H C 2.216 176.964 175.328 -0.967 0.000 0.980 20 H CA 0.567 56.134 56.048 -0.801 0.000 1.152 20 H CB -0.101 28.887 29.762 -1.290 0.000 1.407 20 H HN 0.552 nan 8.280 nan 0.000 0.564 21 A N 1.219 123.666 122.820 -0.621 0.000 1.869 21 A HA -0.200 4.127 4.320 0.012 0.000 0.218 21 A C 2.789 180.258 177.584 -0.190 0.000 1.203 21 A CA 1.971 53.718 52.037 -0.484 0.000 0.638 21 A CB -1.265 17.510 19.000 -0.374 0.000 0.831 21 A HN 0.463 nan 8.150 nan 0.000 0.450 22 G N -0.777 107.946 108.800 -0.128 0.000 2.440 22 G HA2 -0.299 3.669 3.960 0.012 0.000 0.218 22 G HA3 -0.299 3.669 3.960 0.012 0.000 0.218 22 G C 1.502 176.385 174.900 -0.027 0.000 1.154 22 G CA 1.245 46.322 45.100 -0.038 0.000 0.767 22 G HN 0.736 nan 8.290 nan 0.000 0.552 23 E N -0.694 119.457 120.200 -0.081 0.000 2.077 23 E HA -0.173 4.185 4.350 0.012 0.000 0.193 23 E C 2.125 178.802 176.600 0.129 0.000 0.989 23 E CA 0.853 57.253 56.400 -0.000 0.000 0.800 23 E CB -0.214 29.473 29.700 -0.022 0.000 0.746 23 E HN 0.488 nan 8.360 nan 0.000 0.452 24 Y N 0.166 120.403 120.300 -0.104 0.000 2.263 24 Y HA 0.054 4.613 4.550 0.014 0.000 0.292 24 Y C 2.512 178.408 175.900 -0.006 0.000 1.130 24 Y CA 0.950 58.988 58.100 -0.103 0.000 1.179 24 Y CB -1.203 37.154 38.460 -0.171 0.000 0.998 24 Y HN 0.174 nan 8.280 nan 0.000 0.532 25 G N -0.253 108.658 108.800 0.185 0.000 2.418 25 G HA2 -0.190 3.778 3.960 0.012 0.000 0.217 25 G HA3 -0.190 3.778 3.960 0.012 0.000 0.217 25 G C 1.967 176.900 174.900 0.055 0.000 1.158 25 G CA 1.166 46.340 45.100 0.124 0.000 0.771 25 G HN 0.437 nan 8.290 nan 0.000 0.545 26 A N 0.622 123.476 122.820 0.057 0.000 1.933 26 A HA -0.014 4.313 4.320 0.012 0.000 0.218 26 A C 2.150 179.761 177.584 0.045 0.000 1.175 26 A CA 1.992 54.057 52.037 0.046 0.000 0.628 26 A CB -0.437 18.590 19.000 0.046 0.000 0.814 26 A HN 0.490 nan 8.150 nan 0.000 0.444 27 E N -0.063 120.179 120.200 0.070 0.000 2.077 27 E HA -0.117 4.240 4.350 0.012 0.000 0.193 27 E C 2.113 178.723 176.600 0.016 0.000 0.989 27 E CA 0.997 57.437 56.400 0.067 0.000 0.800 27 E CB -0.251 29.511 29.700 0.102 0.000 0.746 27 E HN 0.527 nan 8.360 nan 0.000 0.452 28 A N 1.052 123.877 122.820 0.009 0.000 1.902 28 A HA -0.147 4.180 4.320 0.012 0.000 0.217 28 A C 2.197 179.711 177.584 -0.117 0.000 1.181 28 A CA 1.123 53.140 52.037 -0.034 0.000 0.623 28 A CB -0.655 18.344 19.000 -0.001 0.000 0.818 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 L N -0.771 120.352 121.223 -0.167 0.000 2.012 29 L HA -0.231 4.116 4.340 0.012 0.000 0.210 29 L C 2.674 179.224 176.870 -0.532 0.000 1.073 29 L CA 1.950 56.523 54.840 -0.445 0.000 0.748 29 L CB -0.493 41.388 42.059 -0.296 0.000 0.891 29 L HN 0.618 nan 8.230 nan 0.000 0.431 30 E N 0.348 120.474 120.200 -0.125 0.000 2.085 30 E HA -0.253 4.105 4.350 0.012 0.000 0.194 30 E C 2.354 178.963 176.600 0.016 0.000 0.994 30 E CA 1.186 57.624 56.400 0.063 0.000 0.801 30 E CB 0.075 29.856 29.700 0.134 0.000 0.743 30 E HN 0.356 nan 8.360 nan 0.000 0.453 31 R N -0.024 120.455 120.500 -0.035 0.000 2.083 31 R HA -0.146 4.201 4.340 0.012 0.000 0.237 31 R C 2.575 178.855 176.300 -0.032 0.000 1.137 31 R CA 1.866 57.946 56.100 -0.035 0.000 0.951 31 R CB -0.360 29.915 30.300 -0.042 0.000 0.851 31 R HN 0.343 nan 8.270 nan 0.000 0.434 32 M N 0.004 119.559 119.600 -0.075 0.000 2.086 32 M HA -0.171 4.316 4.480 0.012 0.000 0.261 32 M C 1.447 177.784 176.300 0.062 0.000 1.067 32 M CA 1.781 57.097 55.300 0.027 0.000 1.116 32 M CB -0.036 32.458 32.600 -0.176 0.000 1.348 32 M HN 0.018 nan 8.290 nan 0.000 0.407 33 F N 0.610 120.610 119.950 0.083 0.000 2.134 33 F HA -0.172 4.363 4.527 0.014 0.000 0.299 33 F C 2.091 177.911 175.800 0.033 0.000 1.097 33 F CA 1.250 59.286 58.000 0.060 0.000 1.264 33 F CB -1.141 37.867 39.000 0.013 0.000 1.001 33 F HN 0.148 nan 8.300 nan 0.000 0.479 34 L N -1.464 119.855 121.223 0.158 0.000 2.072 34 L HA -0.146 4.201 4.340 0.012 0.000 0.205 34 L C 2.448 179.278 176.870 -0.067 0.000 1.079 34 L CA 1.125 55.994 54.840 0.049 0.000 0.752 34 L CB -0.745 41.325 42.059 0.019 0.000 0.906 34 L HN 0.026 nan 8.230 nan 0.000 0.436 35 S N -0.814 114.765 115.700 -0.201 0.000 2.395 35 S HA 0.033 4.510 4.470 0.012 0.000 0.225 35 S C 0.306 174.437 174.600 -0.781 0.000 1.027 35 S CA 0.844 58.699 58.200 -0.576 0.000 0.965 35 S CB 0.039 62.663 63.200 -0.960 0.000 0.812 35 S HN 0.166 nan 8.310 nan 0.000 0.482 36 F N 0.846 120.850 119.950 0.089 0.000 2.564 36 F HA 0.413 4.944 4.527 0.007 0.000 0.361 36 F C -2.298 173.584 175.800 0.136 0.000 1.161 36 F CA -2.529 55.529 58.000 0.097 0.000 1.198 36 F CB 1.087 40.140 39.000 0.088 0.000 1.424 36 F HN -0.042 nan 8.300 nan 0.000 0.517 37 P HA -0.143 nan 4.420 nan 0.000 0.222 37 P C 1.757 179.177 177.300 0.199 0.000 1.147 37 P CA 1.488 64.699 63.100 0.185 0.000 0.790 37 P CB -0.089 31.676 31.700 0.108 0.000 0.780 38 T N -3.682 110.995 114.554 0.205 0.000 2.929 38 T HA -0.145 4.212 4.350 0.012 0.000 0.271 38 T C 1.661 176.503 174.700 0.235 0.000 1.085 38 T CA 1.813 64.015 62.100 0.170 0.000 1.125 38 T CB -1.771 67.189 68.868 0.152 0.000 0.874 38 T HN 0.231 nan 8.240 nan 0.000 0.494 39 T N 0.086 114.851 114.554 0.351 0.000 3.007 39 T HA 0.044 4.401 4.350 0.012 0.000 0.270 39 T C 1.726 176.795 174.700 0.615 0.000 1.107 39 T CA 0.580 62.985 62.100 0.509 0.000 1.118 39 T CB -0.479 68.673 68.868 0.473 0.000 0.889 39 T HN 0.459 nan 8.240 nan 0.000 0.506 40 K N 1.369 122.010 120.400 0.403 0.000 2.442 40 K HA -0.032 4.295 4.320 0.012 0.000 0.198 40 K C 2.484 179.167 176.600 0.137 0.000 1.042 40 K CA 1.402 57.808 56.287 0.198 0.000 0.958 40 K CB -0.384 32.127 32.500 0.018 0.000 0.766 40 K HN 0.681 nan 8.250 nan 0.000 0.474 41 T N -1.757 112.818 114.554 0.036 0.000 3.007 41 T HA -0.143 4.214 4.350 0.012 0.000 0.270 41 T C 1.445 175.953 174.700 -0.320 0.000 1.107 41 T CA 0.835 62.824 62.100 -0.184 0.000 1.118 41 T CB -0.304 68.355 68.868 -0.349 0.000 0.889 41 T HN 0.176 nan 8.240 nan 0.000 0.506 42 Y N 0.226 120.548 120.300 0.036 0.000 2.511 42 Y HA 0.401 4.958 4.550 0.011 0.000 0.279 42 Y C 0.341 175.943 175.900 -0.497 0.000 1.157 42 Y CA -0.861 57.100 58.100 -0.231 0.000 1.300 42 Y CB -0.043 38.218 38.460 -0.332 0.000 1.052 42 Y HN 0.242 nan 8.280 nan 0.000 0.529 43 F N 0.364 120.293 119.950 -0.035 0.000 2.597 43 F HA 0.347 4.881 4.527 0.012 0.000 0.336 43 F C -1.811 173.912 175.800 -0.129 0.000 1.432 43 F CA -2.375 55.480 58.000 -0.242 0.000 1.120 43 F CB 0.608 39.257 39.000 -0.584 0.000 1.253 43 F HN -0.129 nan 8.300 nan 0.000 0.546 44 P HA -0.170 nan 4.420 nan 0.000 0.226 44 P C 1.066 178.481 177.300 0.192 0.000 1.153 44 P CA 1.476 64.651 63.100 0.126 0.000 0.777 44 P CB -0.102 31.639 31.700 0.068 0.000 0.794 45 H N -2.832 116.283 119.070 0.075 0.000 2.539 45 H HA 0.228 4.791 4.556 0.012 0.000 0.267 45 H C -0.175 175.369 175.328 0.360 0.000 0.982 45 H CA -0.569 55.574 56.048 0.157 0.000 1.146 45 H CB -0.715 29.129 29.762 0.136 0.000 1.382 45 H HN 0.011 nan 8.280 nan 0.000 0.577 46 F N 1.737 121.567 119.950 -0.200 0.000 2.522 46 F HA 0.251 4.785 4.527 0.012 0.000 0.324 46 F C 0.253 175.981 175.800 -0.120 0.000 1.077 46 F CA -2.089 55.795 58.000 -0.194 0.000 0.944 46 F CB 1.687 40.548 39.000 -0.231 0.000 1.175 46 F HN -0.031 nan 8.300 nan 0.000 0.468 47 D N 3.179 123.592 120.400 0.022 0.000 2.325 47 D HA 0.192 4.839 4.640 0.012 0.000 0.251 47 D C 0.261 176.544 176.300 -0.028 0.000 1.196 47 D CA 0.118 54.108 54.000 -0.016 0.000 0.866 47 D CB 0.677 41.450 40.800 -0.045 0.000 1.101 47 D HN 0.520 nan 8.370 nan 0.000 0.476 48 L N 2.843 124.039 121.223 -0.045 0.000 2.685 48 L HA 0.100 4.447 4.340 0.012 0.000 0.233 48 L C 1.066 177.931 176.870 -0.008 0.000 1.173 48 L CA -0.364 54.423 54.840 -0.087 0.000 0.961 48 L CB -0.303 41.575 42.059 -0.301 0.000 1.217 48 L HN 0.279 nan 8.230 nan 0.000 0.478 49 S N -1.943 113.760 115.700 0.005 0.000 2.584 49 S HA 0.038 4.515 4.470 0.012 0.000 0.270 49 S C 0.107 174.749 174.600 0.070 0.000 1.346 49 S CA -0.533 57.694 58.200 0.046 0.000 1.018 49 S CB 0.492 63.714 63.200 0.037 0.000 0.899 49 S HN 0.327 nan 8.310 nan 0.000 0.542 50 H N 0.612 119.698 119.070 0.026 0.000 3.094 50 H HA 0.356 4.920 4.556 0.012 0.000 0.320 50 H C 1.598 176.938 175.328 0.021 0.000 1.000 50 H CA 1.680 57.747 56.048 0.031 0.000 1.413 50 H CB -0.334 29.442 29.762 0.023 0.000 1.405 50 H HN 1.184 nan 8.280 nan 0.000 0.586 51 G N 2.967 111.418 108.800 -0.582 0.000 2.176 51 G HA2 -0.324 3.643 3.960 0.012 0.000 0.253 51 G HA3 -0.324 3.643 3.960 0.012 0.000 0.253 51 G C 0.518 175.315 174.900 -0.172 0.000 0.979 51 G CA 0.391 45.257 45.100 -0.389 0.000 0.641 51 G HN 0.920 nan 8.290 nan 0.000 0.530 52 S N 0.415 116.044 115.700 -0.118 0.000 2.558 52 S HA 0.449 4.926 4.470 0.012 0.000 0.293 52 S C 1.843 176.380 174.600 -0.105 0.000 1.292 52 S CA 0.805 58.947 58.200 -0.096 0.000 1.063 52 S CB 0.862 64.013 63.200 -0.081 0.000 0.831 52 S HN 1.682 nan 8.310 nan 0.000 0.499 53 A N 4.326 127.078 122.820 -0.113 0.000 2.066 53 A HA -0.022 4.305 4.320 0.012 0.000 0.218 53 A C 2.078 179.570 177.584 -0.153 0.000 1.157 53 A CA 1.144 53.118 52.037 -0.105 0.000 0.670 53 A CB -0.396 18.551 19.000 -0.088 0.000 0.804 53 A HN 0.942 nan 8.150 nan 0.000 0.453 54 Q N -0.621 119.007 119.800 -0.286 0.000 2.083 54 Q HA -0.074 4.273 4.340 0.012 0.000 0.198 54 Q C 2.037 177.826 176.000 -0.351 0.000 0.969 54 Q CA 1.517 56.976 55.803 -0.573 0.000 0.838 54 Q CB -0.247 27.770 28.738 -1.201 0.000 0.900 54 Q HN 0.465 nan 8.270 nan 0.000 0.436 55 V N 1.240 121.076 119.914 -0.130 0.000 2.427 55 V HA -0.256 3.871 4.120 0.012 0.000 0.248 55 V C 1.963 178.136 176.094 0.131 0.000 1.051 55 V CA 1.740 64.138 62.300 0.164 0.000 1.048 55 V CB -0.362 31.563 31.823 0.171 0.000 0.666 55 V HN 0.277 nan 8.190 nan 0.000 0.456 56 K N 0.190 120.611 120.400 0.034 0.000 2.097 56 K HA -0.086 4.241 4.320 0.012 0.000 0.205 56 K C 2.226 178.858 176.600 0.053 0.000 1.050 56 K CA 1.420 57.724 56.287 0.028 0.000 0.938 56 K CB -0.572 31.920 32.500 -0.013 0.000 0.718 56 K HN 0.550 nan 8.250 nan 0.000 0.442 57 G N 0.105 108.936 108.800 0.052 0.000 2.403 57 G HA2 -0.272 3.695 3.960 0.012 0.000 0.216 57 G HA3 -0.272 3.695 3.960 0.012 0.000 0.216 57 G C 1.310 176.326 174.900 0.195 0.000 1.154 57 G CA 0.875 46.027 45.100 0.088 0.000 0.784 57 G HN 0.309 nan 8.290 nan 0.000 0.538 58 H N 0.978 120.147 119.070 0.165 0.000 2.357 58 H HA 0.027 4.590 4.556 0.012 0.000 0.301 58 H C 2.651 178.100 175.328 0.202 0.000 1.082 58 H CA 1.693 57.904 56.048 0.271 0.000 1.342 58 H CB -0.633 29.420 29.762 0.485 0.000 1.389 58 H HN 0.198 nan 8.280 nan 0.000 0.511 59 G N 0.416 109.245 108.800 0.049 0.000 2.442 59 G HA2 -0.344 3.623 3.960 0.012 0.000 0.219 59 G HA3 -0.344 3.623 3.960 0.012 0.000 0.219 59 G C 1.763 176.673 174.900 0.016 0.000 1.141 59 G CA 0.969 46.055 45.100 -0.023 0.000 0.763 59 G HN 0.525 nan 8.290 nan 0.000 0.554 60 K N 0.647 121.076 120.400 0.049 0.000 2.057 60 K HA -0.027 4.300 4.320 0.012 0.000 0.206 60 K C 2.381 179.029 176.600 0.080 0.000 1.050 60 K CA 1.337 57.659 56.287 0.058 0.000 0.935 60 K CB -0.188 32.341 32.500 0.050 0.000 0.715 60 K HN 0.227 nan 8.250 nan 0.000 0.439 61 K N 0.344 120.801 120.400 0.095 0.000 2.057 61 K HA -0.096 4.231 4.320 0.012 0.000 0.207 61 K C 2.066 178.725 176.600 0.097 0.000 1.049 61 K CA 1.513 57.874 56.287 0.123 0.000 0.931 61 K CB -0.140 32.483 32.500 0.205 0.000 0.714 61 K HN -0.013 nan 8.250 nan 0.000 0.440 62 V N 1.559 121.482 119.914 0.014 0.000 2.295 62 V HA -0.279 3.848 4.120 0.012 0.000 0.246 62 V C 2.401 178.554 176.094 0.099 0.000 1.049 62 V CA 2.131 64.440 62.300 0.015 0.000 1.024 62 V CB -0.711 31.048 31.823 -0.106 0.000 0.648 62 V HN 0.377 nan 8.190 nan 0.000 0.447 63 A N -0.216 122.696 122.820 0.153 0.000 1.902 63 A HA -0.238 4.089 4.320 0.012 0.000 0.217 63 A C 1.974 179.750 177.584 0.319 0.000 1.181 63 A CA 1.976 54.205 52.037 0.319 0.000 0.623 63 A CB -0.618 18.548 19.000 0.276 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.443 64 D N 0.104 120.624 120.400 0.201 0.000 2.144 64 D HA -0.026 4.621 4.640 0.012 0.000 0.199 64 D C 2.177 178.572 176.300 0.158 0.000 0.984 64 D CA 1.402 55.509 54.000 0.180 0.000 0.834 64 D CB -0.387 40.489 40.800 0.127 0.000 0.955 64 D HN 0.427 nan 8.370 nan 0.000 0.465 65 A N 0.503 123.399 122.820 0.125 0.000 1.933 65 A HA -0.101 4.227 4.320 0.012 0.000 0.218 65 A C 2.332 179.949 177.584 0.055 0.000 1.175 65 A CA 0.819 52.909 52.037 0.088 0.000 0.628 65 A CB -0.666 18.382 19.000 0.079 0.000 0.814 65 A HN 0.211 nan 8.150 nan 0.000 0.444 66 L N -0.896 120.345 121.223 0.031 0.000 2.093 66 L HA -0.126 4.221 4.340 0.012 0.000 0.208 66 L C 2.720 179.485 176.870 -0.174 0.000 1.085 66 L CA 1.593 56.355 54.840 -0.129 0.000 0.755 66 L CB -0.828 41.025 42.059 -0.344 0.000 0.904 66 L HN 0.325 nan 8.230 nan 0.000 0.435 67 T N -0.599 114.014 114.554 0.098 0.000 2.746 67 T HA -0.183 4.174 4.350 0.012 0.000 0.267 67 T C 1.706 176.499 174.700 0.155 0.000 1.039 67 T CA 1.704 63.955 62.100 0.253 0.000 1.142 67 T CB -0.292 68.842 68.868 0.443 0.000 0.866 67 T HN 0.273 nan 8.240 nan 0.000 0.444 68 N N 1.446 120.242 118.700 0.160 0.000 2.120 68 N HA -0.037 4.710 4.740 0.012 0.000 0.188 68 N C 1.899 177.561 175.510 0.254 0.000 1.024 68 N CA 1.530 54.707 53.050 0.212 0.000 0.852 68 N CB -0.462 38.109 38.487 0.141 0.000 1.003 68 N HN 0.354 nan 8.380 nan 0.000 0.424 69 A N -0.115 122.793 122.820 0.147 0.000 1.933 69 A HA -0.047 4.280 4.320 0.012 0.000 0.218 69 A C 2.409 180.122 177.584 0.215 0.000 1.175 69 A CA 1.528 53.667 52.037 0.170 0.000 0.628 69 A CB -0.814 18.250 19.000 0.107 0.000 0.814 69 A HN 0.178 nan 8.150 nan 0.000 0.444 70 V N -0.171 119.804 119.914 0.102 0.000 2.407 70 V HA -0.226 3.901 4.120 0.012 0.000 0.248 70 V C 3.002 179.089 176.094 -0.013 0.000 1.055 70 V CA 1.819 64.084 62.300 -0.057 0.000 1.049 70 V CB -1.139 30.550 31.823 -0.224 0.000 0.662 70 V HN 0.602 nan 8.190 nan 0.000 0.455 71 A N -0.790 122.038 122.820 0.014 0.000 2.015 71 A HA -0.179 4.148 4.320 0.012 0.000 0.219 71 A C 1.525 178.917 177.584 -0.320 0.000 1.163 71 A CA 1.545 53.510 52.037 -0.120 0.000 0.646 71 A CB -0.536 18.403 19.000 -0.102 0.000 0.806 71 A HN 0.741 nan 8.150 nan 0.000 0.448 72 H N -2.014 117.079 119.070 0.038 0.000 2.481 72 H HA 0.314 4.877 4.556 0.012 0.000 0.273 72 H C 1.017 176.371 175.328 0.043 0.000 1.145 72 H CA 0.055 56.124 56.048 0.035 0.000 0.964 72 H CB 0.545 30.326 29.762 0.032 0.000 1.722 72 H HN 0.126 nan 8.280 nan 0.000 0.573 73 V N 0.280 120.253 119.914 0.099 0.000 2.688 73 V HA -0.206 3.921 4.120 0.012 0.000 0.256 73 V C 0.878 177.024 176.094 0.087 0.000 1.084 73 V CA 2.037 64.404 62.300 0.112 0.000 1.103 73 V CB 0.041 31.904 31.823 0.066 0.000 0.688 73 V HN 0.564 nan 8.190 nan 0.000 0.480 74 D N -0.713 119.727 120.400 0.066 0.000 2.339 74 D HA 0.085 4.732 4.640 0.012 0.000 0.217 74 D C 0.444 176.778 176.300 0.058 0.000 1.050 74 D CA 0.436 54.467 54.000 0.051 0.000 0.856 74 D CB 0.423 41.243 40.800 0.034 0.000 0.922 74 D HN 0.481 nan 8.370 nan 0.000 0.518 75 D N -0.152 120.300 120.400 0.087 0.000 2.992 75 D HA 0.183 4.830 4.640 0.012 0.000 0.372 75 D C 1.297 177.639 176.300 0.070 0.000 1.374 75 D CA -0.090 53.957 54.000 0.078 0.000 0.769 75 D CB 0.152 41.014 40.800 0.103 0.000 1.215 75 D HN -0.164 nan 8.370 nan 0.000 0.473 76 M N -0.126 119.506 119.600 0.054 0.000 2.175 76 M HA 0.023 4.510 4.480 0.012 0.000 0.264 76 M C -0.819 175.472 176.300 -0.015 0.000 1.063 76 M CA 1.344 56.660 55.300 0.028 0.000 1.119 76 M CB -0.982 31.626 32.600 0.012 0.000 1.377 76 M HN 0.063 nan 8.290 nan 0.000 0.415 77 P HA -0.170 nan 4.420 nan 0.000 0.215 77 P C 0.908 178.191 177.300 -0.029 0.000 1.157 77 P CA 1.492 64.574 63.100 -0.030 0.000 0.874 77 P CB -0.163 31.523 31.700 -0.023 0.000 0.790 78 N N -0.743 117.942 118.700 -0.026 0.000 2.216 78 N HA -0.091 4.656 4.740 0.012 0.000 0.183 78 N C 1.615 177.082 175.510 -0.072 0.000 1.017 78 N CA 1.233 54.261 53.050 -0.037 0.000 0.861 78 N CB -0.770 37.700 38.487 -0.028 0.000 0.986 78 N HN -0.076 nan 8.380 nan 0.000 0.428 79 A N 0.244 122.995 122.820 -0.115 0.000 1.933 79 A HA -0.020 4.307 4.320 0.012 0.000 0.218 79 A C 1.795 179.321 177.584 -0.096 0.000 1.175 79 A CA 0.993 52.912 52.037 -0.196 0.000 0.628 79 A CB -0.559 18.282 19.000 -0.265 0.000 0.814 79 A HN 0.378 nan 8.150 nan 0.000 0.444 80 L N -0.573 120.616 121.223 -0.057 0.000 2.653 80 L HA 0.109 4.456 4.340 0.012 0.000 0.231 80 L C 2.204 179.069 176.870 -0.009 0.000 1.153 80 L CA 0.364 55.187 54.840 -0.029 0.000 0.933 80 L CB 0.048 42.078 42.059 -0.048 0.000 1.175 80 L HN 0.414 nan 8.230 nan 0.000 0.473 81 S N 0.814 116.507 115.700 -0.012 0.000 2.368 81 S HA -0.197 4.280 4.470 0.012 0.000 0.225 81 S C 2.203 176.822 174.600 0.033 0.000 1.030 81 S CA 1.593 59.798 58.200 0.007 0.000 0.999 81 S CB 0.141 63.342 63.200 0.002 0.000 0.844 81 S HN 0.525 nan 8.310 nan 0.000 0.459 82 A N 1.146 123.987 122.820 0.034 0.000 1.930 82 A HA 0.095 4.423 4.320 0.012 0.000 0.217 82 A C 2.177 179.815 177.584 0.089 0.000 1.175 82 A CA 1.212 53.282 52.037 0.055 0.000 0.627 82 A CB -0.676 18.351 19.000 0.046 0.000 0.815 82 A HN 0.573 nan 8.150 nan 0.000 0.443 83 L N -0.512 120.774 121.223 0.106 0.000 2.141 83 L HA -0.121 4.226 4.340 0.012 0.000 0.209 83 L C 2.758 179.772 176.870 0.240 0.000 1.094 83 L CA 1.171 56.134 54.840 0.205 0.000 0.763 83 L CB -0.335 41.826 42.059 0.170 0.000 0.908 83 L HN 0.322 nan 8.230 nan 0.000 0.437 84 S N -0.267 115.498 115.700 0.107 0.000 2.368 84 S HA -0.179 4.298 4.470 0.012 0.000 0.225 84 S C 1.486 176.135 174.600 0.082 0.000 1.030 84 S CA 1.329 59.577 58.200 0.079 0.000 0.999 84 S CB -0.220 62.993 63.200 0.022 0.000 0.844 84 S HN 0.443 nan 8.310 nan 0.000 0.459 85 D N 1.203 121.655 120.400 0.088 0.000 2.097 85 D HA -0.051 4.596 4.640 0.012 0.000 0.195 85 D C 1.919 178.258 176.300 0.065 0.000 0.989 85 D CA 0.591 54.660 54.000 0.114 0.000 0.827 85 D CB -0.489 40.395 40.800 0.140 0.000 0.966 85 D HN 0.205 nan 8.370 nan 0.000 0.456 86 L N 0.407 121.676 121.223 0.077 0.000 2.046 86 L HA -0.180 4.167 4.340 0.012 0.000 0.208 86 L C 2.010 178.828 176.870 -0.087 0.000 1.077 86 L CA 1.931 56.773 54.840 0.003 0.000 0.747 86 L CB -0.487 41.571 42.059 -0.001 0.000 0.896 86 L HN 0.047 nan 8.230 nan 0.000 0.432 87 H N -0.992 118.076 119.070 -0.003 0.000 2.395 87 H HA 0.093 4.656 4.556 0.013 0.000 0.299 87 H C 2.150 177.292 175.328 -0.309 0.000 1.070 87 H CA 1.295 57.358 56.048 0.024 0.000 1.356 87 H CB -0.368 29.575 29.762 0.302 0.000 1.401 87 H HN 0.474 nan 8.280 nan 0.000 0.524 88 A N 0.278 122.864 122.820 -0.390 0.000 1.898 88 A HA -0.155 4.172 4.320 0.012 0.000 0.216 88 A C 1.349 178.375 177.584 -0.930 0.000 1.181 88 A CA 1.674 53.035 52.037 -1.127 0.000 0.620 88 A CB -0.152 18.249 19.000 -0.998 0.000 0.819 88 A HN 0.474 nan 8.150 nan 0.000 0.442 89 H N -2.595 116.340 119.070 -0.224 0.000 2.874 89 H HA 0.193 4.757 4.556 0.013 0.000 0.264 89 H C 1.619 176.870 175.328 -0.128 0.000 1.007 89 H CA 0.906 56.858 56.048 -0.159 0.000 1.207 89 H CB 0.620 30.323 29.762 -0.099 0.000 1.487 89 H HN 0.397 nan 8.280 nan 0.000 0.505 90 K N 1.314 121.680 120.400 -0.057 0.000 2.378 90 K HA 0.153 4.480 4.320 0.012 0.000 0.222 90 K C 1.966 178.499 176.600 -0.111 0.000 1.178 90 K CA 0.061 56.306 56.287 -0.070 0.000 0.827 90 K CB -0.185 32.275 32.500 -0.067 0.000 1.412 90 K HN 0.120 nan 8.250 nan 0.000 0.443 91 L N 1.161 122.287 121.223 -0.161 0.000 2.046 91 L HA 0.042 4.389 4.340 0.012 0.000 0.208 91 L C 0.643 177.463 176.870 -0.082 0.000 1.077 91 L CA 0.996 55.736 54.840 -0.167 0.000 0.747 91 L CB -0.363 41.518 42.059 -0.297 0.000 0.896 91 L HN 0.314 nan 8.230 nan 0.000 0.432 92 R N -0.381 120.053 120.500 -0.110 0.000 3.333 92 R HA -0.137 4.210 4.340 0.012 0.000 0.256 92 R C -0.621 175.750 176.300 0.118 0.000 1.010 92 R CA -0.201 55.850 56.100 -0.081 0.000 0.680 92 R CB -1.990 28.270 30.300 -0.067 0.000 1.102 92 R HN 0.091 nan 8.270 nan 0.000 0.440 93 V N 1.339 121.310 119.914 0.095 0.000 2.529 93 V HA -0.030 4.098 4.120 0.012 0.000 0.292 93 V C 1.256 177.468 176.094 0.196 0.000 1.028 93 V CA 0.040 62.221 62.300 -0.199 0.000 1.074 93 V CB 1.037 32.638 31.823 -0.371 0.000 0.958 93 V HN 0.232 nan 8.190 nan 0.000 0.481 94 D N 6.866 127.378 120.400 0.188 0.000 2.525 94 D HA 0.008 4.655 4.640 0.012 0.000 0.235 94 D C -1.539 174.878 176.300 0.195 0.000 1.137 94 D CA -1.058 53.089 54.000 0.245 0.000 0.868 94 D CB 1.780 42.723 40.800 0.238 0.000 1.180 94 D HN 0.280 nan 8.370 nan 0.000 0.465 95 P HA -0.154 nan 4.420 nan 0.000 0.220 95 P C 1.430 178.811 177.300 0.134 0.000 1.144 95 P CA 0.336 63.462 63.100 0.043 0.000 0.800 95 P CB 0.247 31.811 31.700 -0.228 0.000 0.772 96 V N -0.083 119.877 119.914 0.077 0.000 2.759 96 V HA -0.186 3.941 4.120 0.012 0.000 0.256 96 V C 1.732 177.836 176.094 0.017 0.000 1.080 96 V CA 1.781 64.103 62.300 0.037 0.000 1.101 96 V CB -0.975 30.864 31.823 0.026 0.000 0.698 96 V HN 0.156 nan 8.190 nan 0.000 0.477 97 N N -0.339 118.369 118.700 0.014 0.000 2.396 97 N HA -0.080 4.667 4.740 0.012 0.000 0.180 97 N C 1.580 176.985 175.510 -0.176 0.000 1.028 97 N CA 1.293 54.282 53.050 -0.102 0.000 0.893 97 N CB -0.226 38.156 38.487 -0.175 0.000 0.967 97 N HN 0.529 nan 8.380 nan 0.000 0.440 98 F N 2.097 121.979 119.950 -0.113 0.000 2.171 98 F HA -0.143 4.390 4.527 0.010 0.000 0.300 98 F C 2.418 178.153 175.800 -0.108 0.000 1.090 98 F CA 1.053 58.981 58.000 -0.119 0.000 1.293 98 F CB -0.249 38.654 39.000 -0.162 0.000 1.013 98 F HN 0.104 nan 8.300 nan 0.000 0.486 99 K N 0.777 121.205 120.400 0.047 0.000 2.211 99 K HA -0.104 4.223 4.320 0.012 0.000 0.203 99 K C 1.628 178.181 176.600 -0.078 0.000 1.050 99 K CA 1.545 57.822 56.287 -0.017 0.000 0.945 99 K CB -0.685 31.788 32.500 -0.045 0.000 0.732 99 K HN 0.297 nan 8.250 nan 0.000 0.451 100 L N 0.302 121.414 121.223 -0.185 0.000 2.072 100 L HA -0.060 4.287 4.340 0.012 0.000 0.205 100 L C 2.472 179.297 176.870 -0.074 0.000 1.079 100 L CA 0.477 55.120 54.840 -0.329 0.000 0.752 100 L CB -0.582 41.158 42.059 -0.532 0.000 0.906 100 L HN 0.175 nan 8.230 nan 0.000 0.436 101 L N -0.418 120.764 121.223 -0.070 0.000 2.093 101 L HA -0.113 4.235 4.340 0.012 0.000 0.208 101 L C 2.572 179.451 176.870 0.014 0.000 1.085 101 L CA 1.633 56.452 54.840 -0.036 0.000 0.755 101 L CB -0.498 41.506 42.059 -0.092 0.000 0.904 101 L HN 0.073 nan 8.230 nan 0.000 0.435 102 S N -1.075 114.644 115.700 0.031 0.000 2.359 102 S HA -0.300 4.177 4.470 0.012 0.000 0.224 102 S C 1.959 176.621 174.600 0.103 0.000 1.035 102 S CA 1.591 59.827 58.200 0.060 0.000 1.018 102 S CB -0.708 62.525 63.200 0.055 0.000 0.876 102 S HN 0.774 nan 8.310 nan 0.000 0.448 103 H N 0.558 119.647 119.070 0.032 0.000 2.352 103 H HA -0.070 4.491 4.556 0.009 0.000 0.299 103 H C 2.079 177.453 175.328 0.078 0.000 1.097 103 H CA 1.739 57.830 56.048 0.071 0.000 1.311 103 H CB -0.716 29.091 29.762 0.074 0.000 1.377 103 H HN 0.380 nan 8.280 nan 0.000 0.504 104 C N -0.048 119.261 119.300 0.015 0.000 2.435 104 C HA -0.021 4.446 4.460 0.012 0.000 0.279 104 C C 2.911 177.854 174.990 -0.080 0.000 1.321 104 C CA 0.678 59.655 59.018 -0.068 0.000 1.752 104 C CB -1.107 26.657 27.740 0.040 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N -0.130 121.085 121.223 -0.013 0.000 2.017 105 L HA -0.154 4.193 4.340 0.012 0.000 0.208 105 L C 2.533 179.405 176.870 0.003 0.000 1.073 105 L CA 1.034 55.895 54.840 0.035 0.000 0.745 105 L CB -0.634 41.484 42.059 0.098 0.000 0.894 105 L HN 0.243 nan 8.230 nan 0.000 0.432 106 L N -0.687 120.529 121.223 -0.012 0.000 2.042 106 L HA -0.202 4.145 4.340 0.012 0.000 0.210 106 L C 2.405 179.110 176.870 -0.275 0.000 1.076 106 L CA 1.602 56.420 54.840 -0.036 0.000 0.749 106 L CB -0.431 41.663 42.059 0.058 0.000 0.893 106 L HN -0.037 nan 8.230 nan 0.000 0.432 107 V N -1.187 118.530 119.914 -0.328 0.000 2.343 107 V HA -0.311 3.816 4.120 0.012 0.000 0.247 107 V C 2.415 178.307 176.094 -0.338 0.000 1.051 107 V CA 2.174 64.251 62.300 -0.373 0.000 1.036 107 V CB -0.993 30.615 31.823 -0.358 0.000 0.654 107 V HN 0.517 nan 8.190 nan 0.000 0.451 108 T N 0.530 114.944 114.554 -0.234 0.000 2.746 108 T HA -0.134 4.223 4.350 0.012 0.000 0.267 108 T C 1.891 176.439 174.700 -0.254 0.000 1.039 108 T CA 1.564 63.551 62.100 -0.188 0.000 1.142 108 T CB -0.311 68.501 68.868 -0.093 0.000 0.866 108 T HN 0.304 nan 8.240 nan 0.000 0.444 109 L N 0.792 121.871 121.223 -0.240 0.000 2.046 109 L HA -0.103 4.244 4.340 0.012 0.000 0.208 109 L C 3.088 179.677 176.870 -0.469 0.000 1.077 109 L CA 1.258 55.960 54.840 -0.230 0.000 0.747 109 L CB -0.751 41.301 42.059 -0.012 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.165 122.435 122.820 -0.917 0.000 1.908 110 A HA -0.186 4.141 4.320 0.012 0.000 0.218 110 A C 2.461 179.722 177.584 -0.538 0.000 1.181 110 A CA 1.807 53.148 52.037 -1.160 0.000 0.627 110 A CB -0.713 17.485 19.000 -1.336 0.000 0.818 110 A HN 0.410 nan 8.150 nan 0.000 0.445 111 A N -2.207 120.333 122.820 -0.467 0.000 2.121 111 A HA -0.080 4.248 4.320 0.012 0.000 0.218 111 A C 1.754 179.000 177.584 -0.563 0.000 1.154 111 A CA 1.281 53.047 52.037 -0.451 0.000 0.679 111 A CB -0.562 18.150 19.000 -0.479 0.000 0.795 111 A HN 0.678 nan 8.150 nan 0.000 0.458 112 H N -1.832 117.014 119.070 -0.373 0.000 2.893 112 H HA 0.351 4.914 4.556 0.012 0.000 0.270 112 H C -0.388 174.832 175.328 -0.179 0.000 1.095 112 H CA 0.117 55.962 56.048 -0.338 0.000 1.186 112 H CB 0.548 29.906 29.762 -0.673 0.000 1.562 112 H HN 0.291 nan 8.280 nan 0.000 0.536 113 L N 2.931 124.120 121.223 -0.057 0.000 2.637 113 L HA 0.204 4.551 4.340 0.012 0.000 0.241 113 L C -1.629 175.270 176.870 0.047 0.000 1.398 113 L CA -1.345 53.513 54.840 0.030 0.000 0.895 113 L CB 1.604 43.722 42.059 0.099 0.000 1.183 113 L HN -0.073 nan 8.230 nan 0.000 0.497 114 P HA -0.230 nan 4.420 nan 0.000 0.215 114 P C 1.399 178.737 177.300 0.063 0.000 1.157 114 P CA 1.646 64.762 63.100 0.026 0.000 0.874 114 P CB 0.514 32.213 31.700 -0.002 0.000 0.790 115 A N 0.013 122.867 122.820 0.057 0.000 1.872 115 A HA -0.139 4.188 4.320 0.012 0.000 0.214 115 A C 2.154 179.786 177.584 0.080 0.000 1.187 115 A CA 1.551 53.623 52.037 0.059 0.000 0.614 115 A CB -1.097 17.930 19.000 0.044 0.000 0.826 115 A HN 0.114 nan 8.150 nan 0.000 0.442 116 E N -1.119 119.142 120.200 0.102 0.000 2.216 116 E HA 0.023 4.380 4.350 0.012 0.000 0.192 116 E C 0.382 177.080 176.600 0.163 0.000 0.988 116 E CA 0.216 56.686 56.400 0.116 0.000 0.834 116 E CB -0.194 29.580 29.700 0.123 0.000 0.772 116 E HN 0.514 nan 8.360 nan 0.000 0.479 117 F N 2.747 122.714 119.950 0.027 0.000 2.651 117 F HA 0.040 4.571 4.527 0.007 0.000 0.369 117 F C 0.443 176.275 175.800 0.052 0.000 1.187 117 F CA -0.271 57.748 58.000 0.032 0.000 1.335 117 F CB -0.795 38.201 39.000 -0.007 0.000 1.707 117 F HN -0.171 nan 8.300 nan 0.000 0.637 118 T N 0.416 114.934 114.554 -0.060 0.000 2.788 118 T HA 0.207 4.564 4.350 0.012 0.000 0.287 118 T C -1.460 173.143 174.700 -0.163 0.000 1.007 118 T CA -1.474 60.587 62.100 -0.065 0.000 1.005 118 T CB 1.041 69.889 68.868 -0.034 0.000 1.012 118 T HN 0.082 nan 8.240 nan 0.000 0.530 119 P HA -0.086 nan 4.420 nan 0.000 0.215 119 P C 1.713 178.929 177.300 -0.141 0.000 1.157 119 P CA 1.724 64.755 63.100 -0.115 0.000 0.874 119 P CB -0.360 31.297 31.700 -0.072 0.000 0.790 120 A N -0.809 121.952 122.820 -0.099 0.000 1.902 120 A HA -0.155 4.172 4.320 0.012 0.000 0.217 120 A C 2.344 179.878 177.584 -0.083 0.000 1.181 120 A CA 1.820 53.809 52.037 -0.080 0.000 0.623 120 A CB -1.671 17.299 19.000 -0.050 0.000 0.818 120 A HN 0.042 nan 8.150 nan 0.000 0.443 121 V N -0.514 119.336 119.914 -0.106 0.000 2.358 121 V HA -0.278 3.849 4.120 0.012 0.000 0.246 121 V C 2.395 178.402 176.094 -0.145 0.000 1.047 121 V CA 2.209 64.452 62.300 -0.095 0.000 1.035 121 V CB -1.053 30.731 31.823 -0.065 0.000 0.658 121 V HN 0.865 nan 8.190 nan 0.000 0.452 122 H N 0.347 119.091 119.070 -0.544 0.000 2.319 122 H HA -0.211 4.353 4.556 0.014 0.000 0.299 122 H C 2.237 177.456 175.328 -0.181 0.000 1.092 122 H CA 1.570 57.240 56.048 -0.630 0.000 1.302 122 H CB 0.080 29.341 29.762 -0.835 0.000 1.373 122 H HN 0.418 nan 8.280 nan 0.000 0.497 123 A N -0.021 122.762 122.820 -0.062 0.000 1.933 123 A HA -0.144 4.183 4.320 0.012 0.000 0.218 123 A C 2.572 180.171 177.584 0.026 0.000 1.175 123 A CA 1.664 53.669 52.037 -0.054 0.000 0.628 123 A CB -0.628 18.311 19.000 -0.100 0.000 0.814 123 A HN 0.495 nan 8.150 nan 0.000 0.444 124 S N -0.217 115.497 115.700 0.023 0.000 2.383 124 S HA -0.036 4.441 4.470 0.012 0.000 0.227 124 S C 1.799 176.471 174.600 0.120 0.000 1.026 124 S CA 1.258 59.489 58.200 0.052 0.000 0.981 124 S CB -0.390 62.823 63.200 0.021 0.000 0.818 124 S HN 0.499 nan 8.310 nan 0.000 0.472 125 L N 1.163 122.471 121.223 0.142 0.000 2.093 125 L HA -0.136 4.211 4.340 0.012 0.000 0.208 125 L C 2.363 179.391 176.870 0.264 0.000 1.085 125 L CA 1.242 56.223 54.840 0.235 0.000 0.755 125 L CB -0.488 41.737 42.059 0.277 0.000 0.904 125 L HN 0.220 nan 8.230 nan 0.000 0.435 126 D N 0.231 120.767 120.400 0.227 0.000 2.117 126 D HA -0.190 4.458 4.640 0.012 0.000 0.197 126 D C 2.175 178.549 176.300 0.124 0.000 0.987 126 D CA 1.345 55.459 54.000 0.191 0.000 0.829 126 D CB 0.156 41.074 40.800 0.196 0.000 0.961 126 D HN 0.105 nan 8.370 nan 0.000 0.460 127 K N -0.865 119.602 120.400 0.111 0.000 2.057 127 K HA -0.135 4.193 4.320 0.012 0.000 0.207 127 K C 2.109 178.763 176.600 0.090 0.000 1.049 127 K CA 0.943 57.276 56.287 0.077 0.000 0.931 127 K CB -0.350 32.191 32.500 0.069 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.440 128 F N 1.865 121.815 119.950 -0.001 0.000 2.102 128 F HA -0.172 4.361 4.527 0.009 0.000 0.298 128 F C 1.700 177.479 175.800 -0.036 0.000 1.105 128 F CA 1.392 59.377 58.000 -0.025 0.000 1.239 128 F CB -0.265 38.717 39.000 -0.030 0.000 0.991 128 F HN -0.118 nan 8.300 nan 0.000 0.474 129 L N 0.006 121.144 121.223 -0.140 0.000 2.141 129 L HA -0.131 4.216 4.340 0.012 0.000 0.209 129 L C 2.787 179.543 176.870 -0.190 0.000 1.094 129 L CA 1.002 55.696 54.840 -0.244 0.000 0.763 129 L CB -1.204 40.843 42.059 -0.020 0.000 0.908 129 L HN 0.271 nan 8.230 nan 0.000 0.437 130 A N -0.543 122.217 122.820 -0.101 0.000 1.930 130 A HA -0.162 4.165 4.320 0.012 0.000 0.217 130 A C 2.510 180.002 177.584 -0.154 0.000 1.175 130 A CA 1.970 53.949 52.037 -0.097 0.000 0.627 130 A CB -0.479 18.493 19.000 -0.048 0.000 0.815 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 S N -0.430 115.166 115.700 -0.173 0.000 2.368 131 S HA -0.099 4.378 4.470 0.012 0.000 0.224 131 S C 1.879 176.324 174.600 -0.259 0.000 1.029 131 S CA 1.261 59.354 58.200 -0.179 0.000 0.988 131 S CB -0.423 62.703 63.200 -0.123 0.000 0.838 131 S HN 0.327 nan 8.310 nan 0.000 0.462 132 V N 1.938 121.612 119.914 -0.400 0.000 2.295 132 V HA -0.182 3.945 4.120 0.012 0.000 0.246 132 V C 2.457 178.370 176.094 -0.302 0.000 1.049 132 V CA 1.946 64.011 62.300 -0.391 0.000 1.024 132 V CB -0.953 30.540 31.823 -0.550 0.000 0.648 132 V HN 0.434 nan 8.190 nan 0.000 0.447 133 S N -0.370 115.167 115.700 -0.271 0.000 2.370 133 S HA -0.233 4.244 4.470 0.012 0.000 0.226 133 S C 2.062 176.388 174.600 -0.457 0.000 1.033 133 S CA 2.056 60.064 58.200 -0.319 0.000 1.011 133 S CB -0.482 62.619 63.200 -0.166 0.000 0.852 133 S HN 0.702 nan 8.310 nan 0.000 0.457 134 T N 2.050 116.413 114.554 -0.319 0.000 2.708 134 T HA -0.063 4.295 4.350 0.012 0.000 0.266 134 T C 1.950 176.484 174.700 -0.277 0.000 1.037 134 T CA 1.304 63.233 62.100 -0.286 0.000 1.146 134 T CB -0.445 68.309 68.868 -0.190 0.000 0.865 134 T HN 0.202 nan 8.240 nan 0.000 0.435 135 V N 1.589 121.361 119.914 -0.237 0.000 2.343 135 V HA -0.102 4.025 4.120 0.012 0.000 0.247 135 V C 2.455 178.417 176.094 -0.219 0.000 1.051 135 V CA 1.398 63.585 62.300 -0.188 0.000 1.036 135 V CB -0.688 31.043 31.823 -0.153 0.000 0.654 135 V HN 0.454 nan 8.190 nan 0.000 0.451 136 L N 0.655 121.686 121.223 -0.320 0.000 2.265 136 L HA -0.116 4.231 4.340 0.012 0.000 0.215 136 L C 2.266 178.897 176.870 -0.399 0.000 1.117 136 L CA 1.870 56.496 54.840 -0.358 0.000 0.782 136 L CB -0.721 41.050 42.059 -0.479 0.000 0.914 136 L HN 0.597 nan 8.230 nan 0.000 0.441 137 T N -5.473 108.735 114.554 -0.577 0.000 3.054 137 T HA 0.031 4.388 4.350 0.012 0.000 0.255 137 T C 1.738 176.271 174.700 -0.278 0.000 1.035 137 T CA 0.386 62.075 62.100 -0.686 0.000 0.941 137 T CB 0.151 68.398 68.868 -1.035 0.000 1.026 137 T HN 0.299 nan 8.240 nan 0.000 0.533 138 S N 1.955 117.559 115.700 -0.161 0.000 2.447 138 S HA 0.000 4.477 4.470 0.012 0.000 0.233 138 S C 1.529 176.132 174.600 0.004 0.000 1.006 138 S CA 0.353 58.504 58.200 -0.082 0.000 0.957 138 S CB -0.455 62.696 63.200 -0.081 0.000 0.773 138 S HN 0.572 nan 8.310 nan 0.000 0.507 139 K N -0.533 119.903 120.400 0.060 0.000 2.440 139 K HA 0.256 4.583 4.320 0.012 0.000 0.206 139 K C 0.256 176.893 176.600 0.061 0.000 1.025 139 K CA -0.236 56.093 56.287 0.070 0.000 1.135 139 K CB 0.040 32.578 32.500 0.063 0.000 0.856 139 K HN 0.271 nan 8.250 nan 0.000 0.502 140 Y N 1.945 122.170 120.300 -0.125 0.000 2.352 140 Y HA -0.128 4.430 4.550 0.014 0.000 0.292 140 Y C 1.014 176.895 175.900 -0.030 0.000 1.136 140 Y CA 0.789 58.816 58.100 -0.121 0.000 1.227 140 Y CB 0.162 38.565 38.460 -0.095 0.000 0.991 140 Y HN 0.127 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.585 120.500 0.141 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535