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 3d17_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 0.000 176.114 176.094 0.034 0.000 1.182 1 V CA 0.000 62.318 62.300 0.031 0.000 1.235 1 V CB 0.000 31.837 31.823 0.022 0.000 1.184 2 L N 4.189 125.442 121.223 0.050 0.000 2.468 2 L HA 0.610 4.950 4.340 -0.000 0.000 0.254 2 L C 0.987 177.873 176.870 0.028 0.000 1.171 2 L CA 0.043 54.912 54.840 0.048 0.000 0.809 2 L CB 1.189 43.293 42.059 0.074 0.000 1.155 2 L HN 0.887 nan 8.230 nan 0.000 0.473 3 S N -0.155 115.558 115.700 0.021 0.000 2.579 3 S HA 0.136 4.605 4.470 -0.000 0.000 0.275 3 S C -1.856 172.748 174.600 0.007 0.000 1.345 3 S CA -0.936 57.270 58.200 0.011 0.000 1.031 3 S CB 0.805 64.010 63.200 0.007 0.000 0.892 3 S HN 0.430 nan 8.310 nan 0.000 0.529 4 P HA -0.132 nan 4.420 nan 0.000 0.217 4 P C 1.477 178.774 177.300 -0.005 0.000 1.148 4 P CA 1.954 65.052 63.100 -0.002 0.000 0.834 4 P CB -0.182 31.517 31.700 -0.002 0.000 0.783 5 A N -0.072 122.746 122.820 -0.003 0.000 1.841 5 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 5 A C 2.082 179.663 177.584 -0.005 0.000 1.195 5 A CA 1.930 53.965 52.037 -0.004 0.000 0.611 5 A CB -1.433 17.565 19.000 -0.004 0.000 0.835 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N 0.044 120.445 120.400 0.001 0.000 2.149 6 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 6 D C 1.910 178.202 176.300 -0.013 0.000 1.001 6 D CA 1.668 55.671 54.000 0.006 0.000 0.849 6 D CB -0.272 40.545 40.800 0.028 0.000 0.939 6 D HN 0.534 nan 8.370 nan 0.000 0.449 7 K N 0.198 120.588 120.400 -0.017 0.000 1.985 7 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 7 K C 2.314 178.882 176.600 -0.053 0.000 1.047 7 K CA 1.407 57.666 56.287 -0.046 0.000 0.932 7 K CB -0.436 32.045 32.500 -0.033 0.000 0.716 7 K HN 0.042 nan 8.250 nan 0.000 0.439 8 T N 1.658 116.195 114.554 -0.029 0.000 2.653 8 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 8 T C 1.595 176.287 174.700 -0.013 0.000 1.035 8 T CA 2.077 64.166 62.100 -0.018 0.000 1.154 8 T CB -0.482 68.380 68.868 -0.009 0.000 0.862 8 T HN 0.250 nan 8.240 nan 0.000 0.441 9 N N 0.459 119.150 118.700 -0.015 0.000 2.166 9 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 9 N C 1.822 177.324 175.510 -0.013 0.000 1.019 9 N CA 0.637 53.683 53.050 -0.007 0.000 0.856 9 N CB -0.626 37.858 38.487 -0.006 0.000 0.993 9 N HN 0.182 nan 8.380 nan 0.000 0.426 10 V N 1.287 121.164 119.914 -0.061 0.000 2.244 10 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 10 V C 1.916 177.973 176.094 -0.062 0.000 1.042 10 V CA 1.567 63.786 62.300 -0.135 0.000 1.006 10 V CB -0.396 31.206 31.823 -0.369 0.000 0.641 10 V HN 0.312 nan 8.190 nan 0.000 0.446 11 K N 0.390 120.750 120.400 -0.066 0.000 2.211 11 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 11 K C 2.193 178.879 176.600 0.144 0.000 1.047 11 K CA 1.425 57.734 56.287 0.036 0.000 0.935 11 K CB -0.405 32.078 32.500 -0.028 0.000 0.728 11 K HN 0.499 nan 8.250 nan 0.000 0.452 12 A N 1.744 124.608 122.820 0.073 0.000 1.873 12 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 12 A C 2.443 180.075 177.584 0.081 0.000 1.186 12 A CA 1.697 53.776 52.037 0.071 0.000 0.616 12 A CB -0.676 18.347 19.000 0.039 0.000 0.823 12 A HN 0.312 nan 8.150 nan 0.000 0.442 13 A N -1.575 121.294 122.820 0.082 0.000 1.902 13 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 13 A C 2.008 179.649 177.584 0.095 0.000 1.181 13 A CA 1.589 53.681 52.037 0.091 0.000 0.623 13 A CB -0.995 18.067 19.000 0.103 0.000 0.818 13 A HN 0.867 nan 8.150 nan 0.000 0.443 14 W N 0.970 122.249 121.300 -0.036 0.000 2.342 14 W HA -0.089 4.571 4.660 0.000 0.000 0.297 14 W C 2.120 178.626 176.519 -0.022 0.000 1.213 14 W CA 1.931 59.253 57.345 -0.038 0.000 1.251 14 W CB -0.523 28.884 29.460 -0.089 0.000 1.136 14 W HN 0.271 nan 8.180 nan 0.000 0.526 15 G N 1.013 109.843 108.800 0.049 0.000 2.545 15 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.217 15 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.217 15 G C 1.658 176.426 174.900 -0.221 0.000 1.218 15 G CA 1.435 46.475 45.100 -0.100 0.000 0.787 15 G HN 0.178 nan 8.290 nan 0.000 0.571 16 K N 0.062 120.403 120.400 -0.097 0.000 2.001 16 K HA -0.120 4.200 4.320 -0.000 0.000 0.214 16 K C 2.672 179.200 176.600 -0.121 0.000 1.050 16 K CA 1.499 57.746 56.287 -0.067 0.000 0.934 16 K CB -1.024 31.484 32.500 0.014 0.000 0.718 16 K HN 0.227 nan 8.250 nan 0.000 0.443 17 V N 0.560 120.391 119.914 -0.140 0.000 2.250 17 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 17 V C 2.090 177.956 176.094 -0.380 0.000 1.065 17 V CA 2.203 64.380 62.300 -0.205 0.000 1.039 17 V CB -1.516 30.190 31.823 -0.196 0.000 0.647 17 V HN 0.723 nan 8.190 nan 0.000 0.446 18 G N 0.136 108.562 108.800 -0.623 0.000 2.699 18 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.351 18 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.351 18 G C 1.340 175.954 174.900 -0.478 0.000 1.191 18 G CA 1.716 46.422 45.100 -0.658 0.000 0.953 18 G HN 1.205 nan 8.290 nan 0.000 0.557 19 A N -1.475 121.110 122.820 -0.391 0.000 1.969 19 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 19 A C 1.993 179.325 177.584 -0.420 0.000 1.169 19 A CA 2.108 53.925 52.037 -0.368 0.000 0.635 19 A CB -0.581 18.189 19.000 -0.383 0.000 0.810 19 A HN 0.751 nan 8.150 nan 0.000 0.445 20 H N -0.347 118.469 119.070 -0.422 0.000 2.546 20 H HA 0.101 4.657 4.556 -0.000 0.000 0.277 20 H C 2.427 177.346 175.328 -0.682 0.000 1.004 20 H CA 0.768 56.434 56.048 -0.637 0.000 1.231 20 H CB -0.385 28.689 29.762 -1.147 0.000 1.382 20 H HN 0.547 nan 8.280 nan 0.000 0.580 21 A N 1.047 123.632 122.820 -0.392 0.000 1.909 21 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 21 A C 2.853 180.400 177.584 -0.061 0.000 1.223 21 A CA 2.140 54.061 52.037 -0.193 0.000 0.658 21 A CB -1.331 17.608 19.000 -0.102 0.000 0.831 21 A HN 0.487 nan 8.150 nan 0.000 0.462 22 G N -0.955 107.813 108.800 -0.053 0.000 2.446 22 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 22 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 22 G C 1.475 176.399 174.900 0.039 0.000 1.168 22 G CA 1.235 46.339 45.100 0.007 0.000 0.771 22 G HN 0.739 nan 8.290 nan 0.000 0.551 23 E N -0.216 120.007 120.200 0.038 0.000 2.005 23 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 23 E C 2.182 178.911 176.600 0.216 0.000 1.010 23 E CA 1.137 57.620 56.400 0.138 0.000 0.825 23 E CB -0.470 29.366 29.700 0.226 0.000 0.769 23 E HN 0.663 nan 8.360 nan 0.000 0.456 24 Y N 0.078 120.366 120.300 -0.020 0.000 2.139 24 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 24 Y C 2.570 178.409 175.900 -0.103 0.000 1.179 24 Y CA 0.268 58.290 58.100 -0.130 0.000 1.161 24 Y CB -0.626 37.746 38.460 -0.147 0.000 0.970 24 Y HN 0.323 nan 8.280 nan 0.000 0.511 25 G N -0.027 108.850 108.800 0.129 0.000 2.476 25 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 25 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 25 G C 1.825 176.736 174.900 0.018 0.000 1.164 25 G CA 1.147 46.280 45.100 0.056 0.000 0.768 25 G HN 0.483 nan 8.290 nan 0.000 0.560 26 A N 0.314 123.158 122.820 0.040 0.000 1.969 26 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 26 A C 2.150 179.717 177.584 -0.029 0.000 1.169 26 A CA 1.959 54.014 52.037 0.029 0.000 0.635 26 A CB -0.368 18.665 19.000 0.055 0.000 0.810 26 A HN 0.506 nan 8.150 nan 0.000 0.445 27 E N -0.087 120.088 120.200 -0.042 0.000 2.072 27 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 27 E C 2.161 178.677 176.600 -0.140 0.000 0.985 27 E CA 0.863 57.204 56.400 -0.098 0.000 0.801 27 E CB -0.233 29.388 29.700 -0.133 0.000 0.750 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 1.121 123.853 122.820 -0.147 0.000 1.940 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 28 A C 2.176 179.618 177.584 -0.237 0.000 1.176 28 A CA 1.159 53.091 52.037 -0.175 0.000 0.631 28 A CB -0.616 18.302 19.000 -0.136 0.000 0.814 28 A HN 0.297 nan 8.150 nan 0.000 0.446 29 L N -1.044 120.023 121.223 -0.259 0.000 2.005 29 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 29 L C 2.716 179.187 176.870 -0.666 0.000 1.072 29 L CA 1.809 56.327 54.840 -0.537 0.000 0.744 29 L CB -0.538 41.345 42.059 -0.294 0.000 0.895 29 L HN 0.637 nan 8.230 nan 0.000 0.433 30 E N 0.526 120.607 120.200 -0.198 0.000 2.118 30 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 30 E C 2.304 178.864 176.600 -0.066 0.000 0.992 30 E CA 1.258 57.657 56.400 -0.002 0.000 0.804 30 E CB 0.062 29.743 29.700 -0.031 0.000 0.741 30 E HN 0.352 nan 8.360 nan 0.000 0.458 31 R N -0.086 120.336 120.500 -0.129 0.000 2.096 31 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 31 R C 2.542 178.810 176.300 -0.054 0.000 1.127 31 R CA 1.748 57.797 56.100 -0.085 0.000 0.968 31 R CB -0.325 29.911 30.300 -0.106 0.000 0.861 31 R HN 0.363 nan 8.270 nan 0.000 0.440 32 M N 0.043 119.534 119.600 -0.181 0.000 2.077 32 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 32 M C 1.367 177.676 176.300 0.015 0.000 1.070 32 M CA 1.762 57.006 55.300 -0.092 0.000 1.125 32 M CB -0.035 32.324 32.600 -0.403 0.000 1.339 32 M HN -0.008 nan 8.290 nan 0.000 0.409 33 F N 0.536 120.524 119.950 0.063 0.000 2.250 33 F HA -0.179 4.348 4.527 -0.000 0.000 0.301 33 F C 2.094 177.923 175.800 0.048 0.000 1.077 33 F CA 1.136 59.165 58.000 0.049 0.000 1.348 33 F CB -1.083 37.905 39.000 -0.019 0.000 1.040 33 F HN 0.189 nan 8.300 nan 0.000 0.509 34 L N -1.268 120.055 121.223 0.167 0.000 2.102 34 L HA -0.103 4.237 4.340 -0.000 0.000 0.202 34 L C 2.319 179.169 176.870 -0.034 0.000 1.076 34 L CA 0.913 55.796 54.840 0.072 0.000 0.761 34 L CB -0.356 41.728 42.059 0.043 0.000 0.921 34 L HN -0.041 nan 8.230 nan 0.000 0.444 35 S N -0.717 114.905 115.700 -0.130 0.000 2.461 35 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 35 S C -0.055 174.050 174.600 -0.825 0.000 1.005 35 S CA 0.556 58.441 58.200 -0.525 0.000 0.942 35 S CB 0.042 62.804 63.200 -0.730 0.000 0.776 35 S HN 0.222 nan 8.310 nan 0.000 0.514 36 F N 0.068 120.042 119.950 0.040 0.000 2.931 36 F HA 0.391 4.918 4.527 0.000 0.000 0.375 36 F C -2.541 173.314 175.800 0.092 0.000 1.243 36 F CA -2.288 55.741 58.000 0.049 0.000 1.206 36 F CB 0.901 39.918 39.000 0.028 0.000 1.643 36 F HN -0.132 nan 8.300 nan 0.000 0.593 37 P HA -0.193 nan 4.420 nan 0.000 0.218 37 P C 1.754 179.176 177.300 0.204 0.000 1.146 37 P CA 1.860 65.073 63.100 0.188 0.000 0.813 37 P CB -0.048 31.719 31.700 0.111 0.000 0.778 38 T N -4.310 110.365 114.554 0.202 0.000 2.977 38 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 38 T C 1.553 176.408 174.700 0.258 0.000 1.105 38 T CA 1.711 63.923 62.100 0.187 0.000 1.116 38 T CB -1.601 67.365 68.868 0.162 0.000 0.878 38 T HN 0.240 nan 8.240 nan 0.000 0.509 39 T N -0.811 113.931 114.554 0.314 0.000 3.088 39 T HA 0.200 4.550 4.350 -0.000 0.000 0.259 39 T C 1.740 176.788 174.700 0.580 0.000 1.122 39 T CA 0.150 62.492 62.100 0.404 0.000 1.095 39 T CB -0.241 68.798 68.868 0.284 0.000 0.930 39 T HN 0.411 nan 8.240 nan 0.000 0.508 40 K N 0.764 121.420 120.400 0.426 0.000 2.155 40 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 40 K C 2.463 179.178 176.600 0.192 0.000 1.052 40 K CA 1.188 57.601 56.287 0.209 0.000 0.948 40 K CB -0.448 32.071 32.500 0.031 0.000 0.728 40 K HN 0.207 nan 8.250 nan 0.000 0.448 41 T N 0.382 115.025 114.554 0.149 0.000 2.802 41 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 41 T C 1.072 175.696 174.700 -0.125 0.000 1.062 41 T CA 1.315 63.412 62.100 -0.005 0.000 1.133 41 T CB -0.237 68.596 68.868 -0.059 0.000 0.852 41 T HN 0.245 nan 8.240 nan 0.000 0.485 42 Y N -0.761 119.508 120.300 -0.052 0.000 2.583 42 Y HA 0.207 4.757 4.550 0.000 0.000 0.293 42 Y C 0.193 175.674 175.900 -0.699 0.000 1.157 42 Y CA 0.107 58.011 58.100 -0.328 0.000 1.315 42 Y CB 0.144 38.382 38.460 -0.370 0.000 1.021 42 Y HN 0.170 nan 8.280 nan 0.000 0.536 43 F N -0.790 119.071 119.950 -0.148 0.000 2.523 43 F HA 0.344 4.871 4.527 -0.000 0.000 0.322 43 F C -1.959 173.741 175.800 -0.168 0.000 1.361 43 F CA -2.761 55.050 58.000 -0.315 0.000 1.151 43 F CB 0.530 39.190 39.000 -0.567 0.000 1.391 43 F HN -0.101 nan 8.300 nan 0.000 0.566 44 P HA -0.183 nan 4.420 nan 0.000 0.205 44 P C 1.365 178.748 177.300 0.138 0.000 1.181 44 P CA 2.026 65.102 63.100 -0.041 0.000 0.933 44 P CB 0.006 31.593 31.700 -0.188 0.000 0.775 45 H N -1.945 117.224 119.070 0.165 0.000 2.394 45 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 45 H C 0.489 175.907 175.328 0.150 0.000 1.113 45 H CA -0.195 55.935 56.048 0.137 0.000 1.277 45 H CB -1.067 28.766 29.762 0.118 0.000 1.370 45 H HN 0.125 nan 8.280 nan 0.000 0.506 46 F N 2.974 122.987 119.950 0.106 0.000 2.571 46 F HA -0.050 4.477 4.527 -0.000 0.000 0.384 46 F C 0.345 176.134 175.800 -0.019 0.000 1.058 46 F CA -0.681 57.341 58.000 0.037 0.000 1.200 46 F CB 0.314 39.319 39.000 0.008 0.000 1.077 46 F HN 0.228 nan 8.300 nan 0.000 0.558 47 D N 4.824 125.280 120.400 0.094 0.000 2.494 47 D HA 0.167 4.807 4.640 -0.000 0.000 0.217 47 D C -0.033 176.286 176.300 0.032 0.000 1.153 47 D CA -0.428 53.600 54.000 0.047 0.000 0.954 47 D CB -0.076 40.739 40.800 0.025 0.000 1.034 47 D HN 0.435 nan 8.370 nan 0.000 0.518 48 L N 0.918 122.131 121.223 -0.017 0.000 3.240 48 L HA 0.089 4.429 4.340 -0.000 0.000 0.241 48 L C 0.193 177.064 176.870 0.001 0.000 1.473 48 L CA -0.278 54.517 54.840 -0.074 0.000 1.114 48 L CB -1.498 40.355 42.059 -0.343 0.000 1.479 48 L HN 0.209 nan 8.230 nan 0.000 0.451 49 S N -1.740 113.985 115.700 0.042 0.000 2.508 49 S HA 0.231 4.701 4.470 -0.000 0.000 0.284 49 S C 0.067 174.743 174.600 0.127 0.000 1.192 49 S CA -0.892 57.354 58.200 0.077 0.000 1.070 49 S CB 1.304 64.543 63.200 0.065 0.000 1.004 49 S HN 0.390 nan 8.310 nan 0.000 0.493 50 H N 1.374 120.473 119.070 0.048 0.000 3.140 50 H HA 0.122 4.678 4.556 0.000 0.000 0.316 50 H C 1.610 176.967 175.328 0.049 0.000 0.986 50 H CA 2.124 58.204 56.048 0.054 0.000 1.397 50 H CB -0.129 29.659 29.762 0.044 0.000 1.377 50 H HN 1.195 nan 8.280 nan 0.000 0.585 51 G N 3.267 112.217 108.800 0.249 0.000 2.225 51 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 51 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 51 G C 0.587 175.556 174.900 0.115 0.000 0.988 51 G CA 0.614 45.858 45.100 0.239 0.000 0.625 51 G HN 0.876 nan 8.290 nan 0.000 0.527 52 S N 1.077 116.833 115.700 0.093 0.000 2.811 52 S HA 0.366 4.836 4.470 -0.000 0.000 0.325 52 S C 1.957 176.597 174.600 0.067 0.000 1.224 52 S CA 0.899 59.141 58.200 0.070 0.000 1.125 52 S CB 0.293 63.534 63.200 0.069 0.000 0.867 52 S HN 1.695 nan 8.310 nan 0.000 0.512 53 A N 5.236 128.085 122.820 0.049 0.000 1.978 53 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 53 A C 2.105 179.720 177.584 0.053 0.000 1.170 53 A CA 1.745 53.810 52.037 0.047 0.000 0.636 53 A CB -0.504 18.511 19.000 0.026 0.000 0.810 53 A HN 0.932 nan 8.150 nan 0.000 0.448 54 Q N -0.731 119.078 119.800 0.015 0.000 2.124 54 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 54 Q C 2.020 178.166 176.000 0.244 0.000 0.977 54 Q CA 1.655 57.435 55.803 -0.038 0.000 0.850 54 Q CB -0.252 28.306 28.738 -0.301 0.000 0.901 54 Q HN 0.535 nan 8.270 nan 0.000 0.429 55 V N 0.958 121.022 119.914 0.249 0.000 2.649 55 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 55 V C 2.193 178.420 176.094 0.222 0.000 1.054 55 V CA 1.178 63.651 62.300 0.288 0.000 1.073 55 V CB -0.314 31.628 31.823 0.197 0.000 0.699 55 V HN 0.253 nan 8.190 nan 0.000 0.463 56 K N 1.207 121.698 120.400 0.152 0.000 2.044 56 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 56 K C 2.144 178.826 176.600 0.136 0.000 1.049 56 K CA 1.680 58.036 56.287 0.115 0.000 0.945 56 K CB -0.667 31.882 32.500 0.082 0.000 0.724 56 K HN 0.420 nan 8.250 nan 0.000 0.440 57 G N -0.184 108.705 108.800 0.149 0.000 2.432 57 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 57 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 57 G C 1.453 176.487 174.900 0.222 0.000 1.135 57 G CA 1.181 46.372 45.100 0.152 0.000 0.767 57 G HN 0.490 nan 8.290 nan 0.000 0.550 58 H N 0.122 119.317 119.070 0.208 0.000 2.497 58 H HA 0.160 4.716 4.556 0.000 0.000 0.282 58 H C 2.573 178.007 175.328 0.177 0.000 1.003 58 H CA 1.010 57.212 56.048 0.257 0.000 1.307 58 H CB -0.171 29.846 29.762 0.426 0.000 1.437 58 H HN 0.205 nan 8.280 nan 0.000 0.544 59 G N -0.114 108.787 108.800 0.168 0.000 2.708 59 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.210 59 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.210 59 G C 1.522 176.449 174.900 0.045 0.000 1.141 59 G CA 0.451 45.598 45.100 0.078 0.000 0.788 59 G HN 0.392 nan 8.290 nan 0.000 0.531 60 K N 0.142 120.570 120.400 0.047 0.000 2.214 60 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 60 K C 2.273 178.883 176.600 0.016 0.000 1.049 60 K CA 0.142 56.453 56.287 0.041 0.000 0.978 60 K CB -0.009 32.526 32.500 0.058 0.000 0.842 60 K HN 0.088 nan 8.250 nan 0.000 0.474 61 K N 0.804 121.183 120.400 -0.034 0.000 2.097 61 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 61 K C 2.056 178.617 176.600 -0.065 0.000 1.049 61 K CA 1.706 57.955 56.287 -0.064 0.000 0.933 61 K CB -0.137 32.277 32.500 -0.145 0.000 0.717 61 K HN 0.155 nan 8.250 nan 0.000 0.442 62 V N -1.338 118.509 119.914 -0.111 0.000 2.379 62 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 62 V C 2.319 178.440 176.094 0.045 0.000 1.044 62 V CA 1.586 63.872 62.300 -0.023 0.000 1.036 62 V CB -1.050 30.762 31.823 -0.019 0.000 0.664 62 V HN 0.196 nan 8.190 nan 0.000 0.453 63 A N 0.809 123.663 122.820 0.056 0.000 1.883 63 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 63 A C 2.017 179.686 177.584 0.141 0.000 1.186 63 A CA 2.275 54.379 52.037 0.111 0.000 0.624 63 A CB -0.961 18.094 19.000 0.093 0.000 0.822 63 A HN 0.624 nan 8.150 nan 0.000 0.444 64 D N -0.010 120.453 120.400 0.104 0.000 2.084 64 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 64 D C 2.340 178.695 176.300 0.091 0.000 0.990 64 D CA 1.569 55.632 54.000 0.106 0.000 0.826 64 D CB -0.573 40.274 40.800 0.079 0.000 0.971 64 D HN 0.417 nan 8.370 nan 0.000 0.453 65 A N 1.298 124.165 122.820 0.079 0.000 1.884 65 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 65 A C 2.475 180.111 177.584 0.086 0.000 1.197 65 A CA 1.348 53.431 52.037 0.077 0.000 0.637 65 A CB -1.035 18.010 19.000 0.076 0.000 0.827 65 A HN 0.226 nan 8.150 nan 0.000 0.450 66 L N -0.949 120.343 121.223 0.115 0.000 2.083 66 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 66 L C 2.809 179.776 176.870 0.161 0.000 1.083 66 L CA 1.755 56.704 54.840 0.181 0.000 0.752 66 L CB -0.847 41.359 42.059 0.246 0.000 0.899 66 L HN 0.393 nan 8.230 nan 0.000 0.433 67 T N -0.754 113.855 114.554 0.092 0.000 2.746 67 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 67 T C 1.813 176.385 174.700 -0.213 0.000 1.039 67 T CA 1.483 63.502 62.100 -0.136 0.000 1.142 67 T CB -0.326 68.556 68.868 0.024 0.000 0.866 67 T HN 0.335 nan 8.240 nan 0.000 0.444 68 N N 1.253 119.911 118.700 -0.070 0.000 2.223 68 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 68 N C 2.000 177.487 175.510 -0.038 0.000 1.016 68 N CA 1.292 54.304 53.050 -0.064 0.000 0.863 68 N CB -0.182 38.338 38.487 0.056 0.000 0.983 68 N HN 0.407 nan 8.380 nan 0.000 0.429 69 A N 0.636 123.481 122.820 0.042 0.000 1.873 69 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 69 A C 2.541 180.188 177.584 0.105 0.000 1.186 69 A CA 1.313 53.424 52.037 0.123 0.000 0.616 69 A CB -0.809 18.302 19.000 0.184 0.000 0.823 69 A HN 0.154 nan 8.150 nan 0.000 0.442 70 V N 0.010 119.920 119.914 -0.007 0.000 2.343 70 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 70 V C 3.074 178.997 176.094 -0.286 0.000 1.051 70 V CA 1.913 64.086 62.300 -0.211 0.000 1.036 70 V CB -1.298 30.225 31.823 -0.499 0.000 0.654 70 V HN 0.627 nan 8.190 nan 0.000 0.451 71 A N -0.431 122.134 122.820 -0.424 0.000 1.892 71 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 71 A C 1.690 178.969 177.584 -0.509 0.000 1.188 71 A CA 1.955 53.657 52.037 -0.557 0.000 0.631 71 A CB -0.618 17.905 19.000 -0.794 0.000 0.822 71 A HN 0.737 nan 8.150 nan 0.000 0.447 72 H N -1.006 118.032 119.070 -0.053 0.000 2.524 72 H HA 0.256 4.812 4.556 -0.000 0.000 0.297 72 H C 1.430 176.759 175.328 0.001 0.000 1.115 72 H CA 0.294 56.327 56.048 -0.026 0.000 1.027 72 H CB -0.326 29.424 29.762 -0.021 0.000 1.591 72 H HN 0.255 nan 8.280 nan 0.000 0.543 73 V N 1.774 121.725 119.914 0.062 0.000 2.453 73 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 73 V C 1.890 178.027 176.094 0.072 0.000 1.068 73 V CA 2.530 64.885 62.300 0.092 0.000 1.070 73 V CB -0.086 31.776 31.823 0.066 0.000 0.664 73 V HN 0.561 nan 8.190 nan 0.000 0.461 74 D N -0.465 119.967 120.400 0.055 0.000 2.309 74 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 74 D C 0.668 176.993 176.300 0.041 0.000 0.968 74 D CA 1.234 55.259 54.000 0.041 0.000 0.882 74 D CB -0.129 40.690 40.800 0.031 0.000 0.918 74 D HN 0.663 nan 8.370 nan 0.000 0.503 75 D N -0.626 119.810 120.400 0.060 0.000 2.823 75 D HA 0.122 4.762 4.640 -0.000 0.000 0.255 75 D C 0.681 177.003 176.300 0.037 0.000 1.257 75 D CA -0.371 53.649 54.000 0.032 0.000 0.803 75 D CB 0.142 40.946 40.800 0.008 0.000 1.384 75 D HN -0.164 nan 8.370 nan 0.000 0.541 76 M N 0.856 120.476 119.600 0.034 0.000 2.200 76 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 76 M C -0.969 175.322 176.300 -0.016 0.000 1.066 76 M CA 1.055 56.369 55.300 0.023 0.000 1.127 76 M CB -0.431 32.173 32.600 0.006 0.000 1.379 76 M HN 0.183 nan 8.290 nan 0.000 0.420 77 P HA -0.170 nan 4.420 nan 0.000 0.217 77 P C 0.672 177.943 177.300 -0.047 0.000 1.148 77 P CA 1.380 64.454 63.100 -0.044 0.000 0.828 77 P CB -0.106 31.571 31.700 -0.039 0.000 0.783 78 N N -0.913 117.757 118.700 -0.049 0.000 2.278 78 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 78 N C 1.659 177.123 175.510 -0.076 0.000 1.023 78 N CA 1.102 54.113 53.050 -0.065 0.000 0.862 78 N CB -0.865 37.574 38.487 -0.080 0.000 1.003 78 N HN -0.123 nan 8.380 nan 0.000 0.431 79 A N 0.038 122.807 122.820 -0.085 0.000 1.948 79 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 79 A C 1.791 179.372 177.584 -0.006 0.000 1.177 79 A CA 1.301 53.298 52.037 -0.067 0.000 0.636 79 A CB -0.569 18.459 19.000 0.048 0.000 0.815 79 A HN 0.340 nan 8.150 nan 0.000 0.449 80 L N -1.579 119.638 121.223 -0.009 0.000 2.463 80 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 80 L C 2.394 179.250 176.870 -0.024 0.000 1.088 80 L CA 1.367 56.202 54.840 -0.008 0.000 0.849 80 L CB -0.712 41.330 42.059 -0.028 0.000 1.012 80 L HN 0.341 nan 8.230 nan 0.000 0.468 81 S N 0.073 115.747 115.700 -0.042 0.000 2.434 81 S HA -0.390 4.080 4.470 -0.000 0.000 0.250 81 S C 2.211 176.784 174.600 -0.045 0.000 1.102 81 S CA 1.774 59.941 58.200 -0.054 0.000 1.104 81 S CB -0.167 63.002 63.200 -0.051 0.000 0.957 81 S HN 0.540 nan 8.310 nan 0.000 0.456 82 A N 1.450 124.257 122.820 -0.022 0.000 1.873 82 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 82 A C 2.091 179.680 177.584 0.008 0.000 1.193 82 A CA 1.748 53.781 52.037 -0.007 0.000 0.629 82 A CB -0.813 18.192 19.000 0.008 0.000 0.826 82 A HN 0.520 nan 8.150 nan 0.000 0.447 83 L N 0.264 121.516 121.223 0.049 0.000 2.131 83 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 83 L C 2.729 179.698 176.870 0.165 0.000 1.092 83 L CA 2.012 56.944 54.840 0.154 0.000 0.759 83 L CB -1.777 40.412 42.059 0.217 0.000 0.903 83 L HN 0.421 nan 8.230 nan 0.000 0.435 84 S N -0.029 115.679 115.700 0.014 0.000 2.378 84 S HA -0.220 4.250 4.470 -0.000 0.000 0.221 84 S C 1.601 176.096 174.600 -0.174 0.000 1.037 84 S CA 1.435 59.581 58.200 -0.090 0.000 1.069 84 S CB -0.428 62.682 63.200 -0.150 0.000 1.006 84 S HN 0.439 nan 8.310 nan 0.000 0.423 85 D N 1.343 121.601 120.400 -0.237 0.000 2.157 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.191 85 D C 1.907 178.085 176.300 -0.203 0.000 1.004 85 D CA 1.048 54.834 54.000 -0.356 0.000 0.854 85 D CB -0.384 40.324 40.800 -0.153 0.000 0.936 85 D HN 0.203 nan 8.370 nan 0.000 0.446 86 L N 0.475 121.638 121.223 -0.099 0.000 1.955 86 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 86 L C 2.340 179.151 176.870 -0.098 0.000 1.072 86 L CA 1.888 56.669 54.840 -0.098 0.000 0.755 86 L CB -0.584 41.385 42.059 -0.150 0.000 0.888 86 L HN 0.114 nan 8.230 nan 0.000 0.432 87 H N -0.397 118.685 119.070 0.020 0.000 2.321 87 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 87 H C 2.192 177.567 175.328 0.079 0.000 1.087 87 H CA 1.790 57.903 56.048 0.109 0.000 1.319 87 H CB -0.175 29.759 29.762 0.287 0.000 1.379 87 H HN 0.556 nan 8.280 nan 0.000 0.501 88 A N 0.439 123.250 122.820 -0.015 0.000 1.832 88 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 88 A C 1.765 179.195 177.584 -0.256 0.000 1.200 88 A CA 1.611 53.376 52.037 -0.454 0.000 0.610 88 A CB -0.832 17.672 19.000 -0.827 0.000 0.842 88 A HN 0.498 nan 8.150 nan 0.000 0.444 89 H N -1.083 117.865 119.070 -0.203 0.000 2.576 89 H HA -0.047 4.508 4.556 -0.000 0.000 0.311 89 H C 2.211 177.516 175.328 -0.038 0.000 1.037 89 H CA 1.067 57.048 56.048 -0.111 0.000 1.272 89 H CB -0.173 29.535 29.762 -0.089 0.000 1.497 89 H HN 0.382 nan 8.280 nan 0.000 0.642 90 K N 1.458 121.938 120.400 0.133 0.000 2.044 90 K HA -0.225 4.095 4.320 -0.000 0.000 0.224 90 K C 2.025 178.652 176.600 0.046 0.000 1.056 90 K CA 1.947 58.268 56.287 0.057 0.000 0.962 90 K CB -0.928 31.584 32.500 0.020 0.000 0.730 90 K HN 0.315 nan 8.250 nan 0.000 0.453 91 L N -0.568 120.681 121.223 0.044 0.000 2.179 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 91 L C 0.743 177.727 176.870 0.190 0.000 1.096 91 L CA 0.776 55.662 54.840 0.077 0.000 0.779 91 L CB -0.239 41.850 42.059 0.050 0.000 0.922 91 L HN 0.303 nan 8.230 nan 0.000 0.443 92 R N -0.110 120.530 120.500 0.233 0.000 3.261 92 R HA -0.123 4.217 4.340 -0.000 0.000 0.257 92 R C -0.749 175.858 176.300 0.512 0.000 1.014 92 R CA -0.200 56.107 56.100 0.346 0.000 0.681 92 R CB -1.966 28.477 30.300 0.238 0.000 1.155 92 R HN 0.066 nan 8.270 nan 0.000 0.424 93 V N 1.283 121.474 119.914 0.461 0.000 2.470 93 V HA 0.012 4.132 4.120 -0.000 0.000 0.276 93 V C 1.076 177.251 176.094 0.134 0.000 1.040 93 V CA -0.231 62.117 62.300 0.081 0.000 1.008 93 V CB 1.212 32.897 31.823 -0.230 0.000 0.990 93 V HN 0.192 nan 8.190 nan 0.000 0.477 94 D N 7.301 127.707 120.400 0.011 0.000 2.520 94 D HA 0.022 4.662 4.640 -0.000 0.000 0.243 94 D C -1.454 174.815 176.300 -0.052 0.000 1.160 94 D CA -1.217 52.781 54.000 -0.004 0.000 0.877 94 D CB 1.839 42.661 40.800 0.036 0.000 1.150 94 D HN 0.270 nan 8.370 nan 0.000 0.494 95 P HA -0.166 nan 4.420 nan 0.000 0.218 95 P C 1.568 178.917 177.300 0.082 0.000 1.148 95 P CA 0.339 63.516 63.100 0.128 0.000 0.822 95 P CB 0.228 31.877 31.700 -0.085 0.000 0.784 96 V N -0.014 119.882 119.914 -0.029 0.000 2.469 96 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 96 V C 1.722 177.745 176.094 -0.118 0.000 1.064 96 V CA 2.117 64.381 62.300 -0.060 0.000 1.066 96 V CB -1.266 30.518 31.823 -0.066 0.000 0.667 96 V HN 0.142 nan 8.190 nan 0.000 0.461 97 N N -0.899 117.690 118.700 -0.186 0.000 2.309 97 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 97 N C 1.571 176.866 175.510 -0.358 0.000 1.018 97 N CA 1.318 54.169 53.050 -0.330 0.000 0.876 97 N CB -0.203 37.997 38.487 -0.479 0.000 0.972 97 N HN 0.526 nan 8.380 nan 0.000 0.434 98 F N 1.208 121.052 119.950 -0.177 0.000 2.407 98 F HA -0.008 4.519 4.527 0.000 0.000 0.299 98 F C 2.256 177.967 175.800 -0.149 0.000 1.097 98 F CA 0.846 58.748 58.000 -0.164 0.000 1.422 98 F CB 0.065 38.978 39.000 -0.146 0.000 1.067 98 F HN -0.136 nan 8.300 nan 0.000 0.539 99 K N 0.169 120.576 120.400 0.013 0.000 2.116 99 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 99 K C 1.969 178.505 176.600 -0.106 0.000 1.052 99 K CA 0.597 56.864 56.287 -0.033 0.000 0.952 99 K CB -0.143 32.330 32.500 -0.046 0.000 0.729 99 K HN 0.185 nan 8.250 nan 0.000 0.446 100 L N 0.365 121.443 121.223 -0.242 0.000 2.017 100 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 100 L C 2.238 178.956 176.870 -0.253 0.000 1.073 100 L CA 0.708 55.287 54.840 -0.435 0.000 0.745 100 L CB -0.486 41.136 42.059 -0.730 0.000 0.894 100 L HN 0.205 nan 8.230 nan 0.000 0.432 101 L N -0.472 120.628 121.223 -0.206 0.000 2.017 101 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 101 L C 2.659 179.480 176.870 -0.081 0.000 1.073 101 L CA 1.773 56.521 54.840 -0.153 0.000 0.745 101 L CB -0.571 41.396 42.059 -0.153 0.000 0.894 101 L HN 0.087 nan 8.230 nan 0.000 0.432 102 S N -1.051 114.627 115.700 -0.038 0.000 2.368 102 S HA -0.362 4.108 4.470 -0.000 0.000 0.226 102 S C 1.979 176.591 174.600 0.020 0.000 1.044 102 S CA 1.806 60.008 58.200 0.003 0.000 1.062 102 S CB -0.805 62.409 63.200 0.024 0.000 0.931 102 S HN 0.811 nan 8.310 nan 0.000 0.440 103 H N 0.290 119.339 119.070 -0.034 0.000 2.352 103 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 103 H C 2.128 177.444 175.328 -0.020 0.000 1.097 103 H CA 1.801 57.847 56.048 -0.003 0.000 1.311 103 H CB -0.771 28.996 29.762 0.008 0.000 1.377 103 H HN 0.381 nan 8.280 nan 0.000 0.504 104 C N -0.024 119.180 119.300 -0.160 0.000 2.435 104 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 104 C C 2.917 177.766 174.990 -0.235 0.000 1.321 104 C CA 0.726 59.619 59.018 -0.209 0.000 1.752 104 C CB -1.117 26.577 27.740 -0.077 0.000 1.959 104 C HN 0.587 nan 8.230 nan 0.000 0.500 105 L N -0.066 121.058 121.223 -0.166 0.000 2.056 105 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 105 L C 2.515 179.270 176.870 -0.191 0.000 1.078 105 L CA 1.349 56.108 54.840 -0.136 0.000 0.749 105 L CB -0.482 41.554 42.059 -0.038 0.000 0.901 105 L HN 0.370 nan 8.230 nan 0.000 0.433 106 L N -1.102 120.008 121.223 -0.187 0.000 1.989 106 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 106 L C 2.537 179.116 176.870 -0.486 0.000 1.071 106 L CA 1.055 55.747 54.840 -0.247 0.000 0.749 106 L CB -0.649 41.334 42.059 -0.126 0.000 0.890 106 L HN 0.053 nan 8.230 nan 0.000 0.431 107 V N -0.387 119.237 119.914 -0.483 0.000 2.380 107 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 107 V C 2.561 178.388 176.094 -0.446 0.000 1.063 107 V CA 2.400 64.420 62.300 -0.465 0.000 1.055 107 V CB -0.876 30.699 31.823 -0.414 0.000 0.657 107 V HN 0.521 nan 8.190 nan 0.000 0.455 108 T N 0.165 114.463 114.554 -0.427 0.000 2.708 108 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 108 T C 1.835 176.141 174.700 -0.656 0.000 1.037 108 T CA 1.415 63.199 62.100 -0.527 0.000 1.146 108 T CB -0.307 68.274 68.868 -0.479 0.000 0.865 108 T HN 0.186 nan 8.240 nan 0.000 0.435 109 L N 1.023 121.929 121.223 -0.528 0.000 2.141 109 L HA 0.127 4.467 4.340 -0.000 0.000 0.209 109 L C 2.722 179.268 176.870 -0.540 0.000 1.094 109 L CA 1.258 55.832 54.840 -0.443 0.000 0.763 109 L CB -1.253 40.679 42.059 -0.213 0.000 0.908 109 L HN 0.240 nan 8.230 nan 0.000 0.437 110 A N -0.854 121.438 122.820 -0.880 0.000 1.930 110 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 110 A C 2.363 179.721 177.584 -0.377 0.000 1.175 110 A CA 1.401 52.887 52.037 -0.918 0.000 0.627 110 A CB -0.705 17.616 19.000 -1.131 0.000 0.815 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 A N -1.839 120.802 122.820 -0.298 0.000 2.168 111 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 111 A C 1.622 179.215 177.584 0.015 0.000 1.152 111 A CA 1.118 53.092 52.037 -0.105 0.000 0.716 111 A CB -0.650 18.316 19.000 -0.057 0.000 0.794 111 A HN 0.751 nan 8.150 nan 0.000 0.465 112 H N -2.167 116.699 119.070 -0.339 0.000 2.986 112 H HA 0.358 4.914 4.556 -0.000 0.000 0.267 112 H C -0.727 174.518 175.328 -0.138 0.000 1.072 112 H CA -0.093 55.780 56.048 -0.292 0.000 1.202 112 H CB 0.662 30.077 29.762 -0.578 0.000 1.535 112 H HN 0.285 nan 8.280 nan 0.000 0.522 113 L N 1.445 122.669 121.223 0.001 0.000 2.502 113 L HA 0.250 4.590 4.340 -0.000 0.000 0.249 113 L C -2.166 174.741 176.870 0.062 0.000 1.446 113 L CA -1.478 53.394 54.840 0.053 0.000 0.887 113 L CB 1.855 43.973 42.059 0.099 0.000 1.126 113 L HN -0.096 nan 8.230 nan 0.000 0.509 114 P HA -0.240 nan 4.420 nan 0.000 0.211 114 P C 1.254 178.604 177.300 0.084 0.000 1.181 114 P CA 1.666 64.791 63.100 0.041 0.000 0.929 114 P CB 0.347 32.054 31.700 0.011 0.000 0.789 115 A N -1.121 121.738 122.820 0.066 0.000 2.337 115 A HA 0.003 4.322 4.320 -0.000 0.000 0.227 115 A C 1.617 179.246 177.584 0.074 0.000 1.259 115 A CA 0.340 52.416 52.037 0.064 0.000 0.870 115 A CB -0.576 18.448 19.000 0.040 0.000 0.927 115 A HN 0.136 nan 8.150 nan 0.000 0.497 116 E N -1.037 119.225 120.200 0.104 0.000 2.201 116 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 116 E C -0.093 176.598 176.600 0.153 0.000 0.957 116 E CA 0.041 56.506 56.400 0.109 0.000 0.858 116 E CB -0.282 29.485 29.700 0.112 0.000 0.816 116 E HN 0.527 nan 8.360 nan 0.000 0.475 117 F N 4.706 124.666 119.950 0.017 0.000 2.678 117 F HA 0.050 4.577 4.527 -0.000 0.000 0.358 117 F C 0.646 176.472 175.800 0.043 0.000 1.256 117 F CA -0.316 57.696 58.000 0.019 0.000 1.278 117 F CB -0.438 38.553 39.000 -0.016 0.000 1.681 117 F HN -0.188 nan 8.300 nan 0.000 0.661 118 T N 1.445 115.920 114.554 -0.131 0.000 2.770 118 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 118 T C -1.657 172.898 174.700 -0.242 0.000 0.981 118 T CA -1.549 60.477 62.100 -0.124 0.000 0.955 118 T CB 1.167 69.998 68.868 -0.063 0.000 1.060 118 T HN 0.113 nan 8.240 nan 0.000 0.531 119 P HA 0.040 nan 4.420 nan 0.000 0.216 119 P C 1.714 178.922 177.300 -0.153 0.000 1.153 119 P CA 1.440 64.453 63.100 -0.144 0.000 0.848 119 P CB -0.376 31.271 31.700 -0.088 0.000 0.787 120 A N -0.530 122.225 122.820 -0.109 0.000 1.883 120 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 120 A C 2.315 179.849 177.584 -0.082 0.000 1.186 120 A CA 2.045 54.034 52.037 -0.080 0.000 0.624 120 A CB -1.748 17.221 19.000 -0.052 0.000 0.822 120 A HN 0.022 nan 8.150 nan 0.000 0.444 121 V N -0.453 119.394 119.914 -0.113 0.000 2.307 121 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 121 V C 2.425 178.449 176.094 -0.117 0.000 1.045 121 V CA 2.290 64.532 62.300 -0.096 0.000 1.024 121 V CB -1.201 30.566 31.823 -0.093 0.000 0.651 121 V HN 0.860 nan 8.190 nan 0.000 0.449 122 H N 0.281 119.032 119.070 -0.532 0.000 2.357 122 H HA -0.242 4.314 4.556 -0.000 0.000 0.296 122 H C 2.196 177.439 175.328 -0.141 0.000 1.108 122 H CA 1.603 57.316 56.048 -0.558 0.000 1.273 122 H CB 0.091 29.378 29.762 -0.791 0.000 1.367 122 H HN 0.435 nan 8.280 nan 0.000 0.498 123 A N -0.207 122.598 122.820 -0.025 0.000 1.897 123 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 123 A C 2.579 180.193 177.584 0.049 0.000 1.181 123 A CA 1.443 53.465 52.037 -0.025 0.000 0.620 123 A CB -0.616 18.336 19.000 -0.081 0.000 0.821 123 A HN 0.463 nan 8.150 nan 0.000 0.443 124 S N -0.241 115.484 115.700 0.042 0.000 2.399 124 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 124 S C 1.780 176.466 174.600 0.143 0.000 1.022 124 S CA 1.155 59.396 58.200 0.068 0.000 0.983 124 S CB -0.335 62.883 63.200 0.030 0.000 0.803 124 S HN 0.497 nan 8.310 nan 0.000 0.480 125 L N 1.183 122.509 121.223 0.172 0.000 2.068 125 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 125 L C 2.522 179.571 176.870 0.298 0.000 1.076 125 L CA 1.308 56.310 54.840 0.270 0.000 0.753 125 L CB -0.593 41.630 42.059 0.275 0.000 0.910 125 L HN 0.346 nan 8.230 nan 0.000 0.439 126 D N 0.782 121.339 120.400 0.262 0.000 2.178 126 D HA -0.261 4.379 4.640 -0.000 0.000 0.201 126 D C 2.033 178.420 176.300 0.145 0.000 0.980 126 D CA 1.259 55.389 54.000 0.216 0.000 0.842 126 D CB 0.251 41.199 40.800 0.246 0.000 0.948 126 D HN 0.223 nan 8.370 nan 0.000 0.472 127 K N -0.925 119.562 120.400 0.145 0.000 2.167 127 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 127 K C 2.113 178.796 176.600 0.139 0.000 1.052 127 K CA 0.399 56.750 56.287 0.107 0.000 0.956 127 K CB -0.234 32.320 32.500 0.090 0.000 0.735 127 K HN 0.069 nan 8.250 nan 0.000 0.451 128 F N 1.401 121.373 119.950 0.037 0.000 2.098 128 F HA -0.032 4.495 4.527 -0.000 0.000 0.294 128 F C 1.428 177.243 175.800 0.025 0.000 1.107 128 F CA 1.195 59.212 58.000 0.028 0.000 1.234 128 F CB -0.321 38.704 39.000 0.040 0.000 1.002 128 F HN -0.106 nan 8.300 nan 0.000 0.472 129 L N 0.277 121.393 121.223 -0.179 0.000 2.353 129 L HA -0.126 4.214 4.340 -0.000 0.000 0.220 129 L C 2.641 179.394 176.870 -0.195 0.000 1.133 129 L CA 0.767 55.426 54.840 -0.301 0.000 0.798 129 L CB -1.195 40.836 42.059 -0.047 0.000 0.922 129 L HN 0.337 nan 8.230 nan 0.000 0.445 130 A N -0.496 122.263 122.820 -0.102 0.000 1.854 130 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 130 A C 2.530 180.039 177.584 -0.125 0.000 1.192 130 A CA 1.742 53.734 52.037 -0.075 0.000 0.611 130 A CB -0.608 18.378 19.000 -0.023 0.000 0.832 130 A HN 0.291 nan 8.150 nan 0.000 0.442 131 S N -0.301 115.322 115.700 -0.130 0.000 2.374 131 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 131 S C 1.917 176.395 174.600 -0.202 0.000 1.037 131 S CA 1.563 59.684 58.200 -0.132 0.000 1.024 131 S CB -0.531 62.618 63.200 -0.085 0.000 0.861 131 S HN 0.340 nan 8.310 nan 0.000 0.456 132 V N 1.843 121.564 119.914 -0.322 0.000 2.255 132 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 132 V C 2.707 178.631 176.094 -0.284 0.000 1.051 132 V CA 2.072 64.170 62.300 -0.337 0.000 1.018 132 V CB -1.055 30.492 31.823 -0.461 0.000 0.641 132 V HN 0.715 nan 8.190 nan 0.000 0.445 133 S N -0.599 114.950 115.700 -0.252 0.000 2.383 133 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 133 S C 1.965 176.367 174.600 -0.330 0.000 1.026 133 S CA 2.034 60.051 58.200 -0.304 0.000 0.981 133 S CB -0.713 62.416 63.200 -0.117 0.000 0.818 133 S HN 0.579 nan 8.310 nan 0.000 0.472 134 T N 1.976 116.404 114.554 -0.210 0.000 2.737 134 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 134 T C 1.787 176.380 174.700 -0.179 0.000 1.040 134 T CA 1.623 63.626 62.100 -0.162 0.000 1.142 134 T CB -0.538 68.265 68.868 -0.109 0.000 0.861 134 T HN 0.327 nan 8.240 nan 0.000 0.456 135 V N 1.111 120.906 119.914 -0.199 0.000 2.407 135 V HA -0.000 4.120 4.120 -0.000 0.000 0.245 135 V C 2.377 178.332 176.094 -0.232 0.000 1.041 135 V CA 1.195 63.388 62.300 -0.178 0.000 1.040 135 V CB -0.525 31.209 31.823 -0.148 0.000 0.671 135 V HN 0.451 nan 8.190 nan 0.000 0.455 136 L N 0.762 121.765 121.223 -0.366 0.000 2.275 136 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 136 L C 2.344 178.935 176.870 -0.466 0.000 1.119 136 L CA 1.810 56.368 54.840 -0.470 0.000 0.790 136 L CB -0.749 40.839 42.059 -0.784 0.000 0.919 136 L HN 0.583 nan 8.230 nan 0.000 0.443 137 T N -5.182 109.136 114.554 -0.394 0.000 3.069 137 T HA 0.018 4.367 4.350 -0.000 0.000 0.252 137 T C 1.855 176.569 174.700 0.023 0.000 1.053 137 T CA 0.413 62.480 62.100 -0.055 0.000 0.964 137 T CB 0.063 68.915 68.868 -0.026 0.000 1.005 137 T HN 0.318 nan 8.240 nan 0.000 0.532 138 S N 2.327 117.971 115.700 -0.093 0.000 2.420 138 S HA -0.122 4.348 4.470 -0.000 0.000 0.237 138 S C 1.794 176.358 174.600 -0.060 0.000 1.023 138 S CA 0.521 58.683 58.200 -0.063 0.000 0.991 138 S CB -0.510 62.638 63.200 -0.088 0.000 0.792 138 S HN 0.363 nan 8.310 nan 0.000 0.488 139 K N 0.499 120.803 120.400 -0.160 0.000 2.555 139 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 139 K C 0.397 176.908 176.600 -0.149 0.000 1.032 139 K CA 0.488 56.634 56.287 -0.236 0.000 1.004 139 K CB -0.390 31.771 32.500 -0.565 0.000 0.804 139 K HN 0.647 nan 8.250 nan 0.000 0.496 140 Y N 0.257 120.563 120.300 0.009 0.000 2.461 140 Y HA 0.130 4.680 4.550 -0.000 0.000 0.277 140 Y C 0.896 176.817 175.900 0.035 0.000 1.182 140 Y CA -0.192 57.939 58.100 0.051 0.000 1.276 140 Y CB 0.437 38.919 38.460 0.036 0.000 1.087 140 Y HN -0.085 nan 8.280 nan 0.000 0.519 141 R N 0.000 120.578 120.500 0.130 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.148 56.100 0.079 0.000 0.921 141 R CB 0.000 30.331 30.300 0.052 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535