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 1y4g_1_C 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 3.999 125.234 121.223 0.020 0.000 2.360 2 L HA 0.522 4.869 4.340 0.012 0.000 0.276 2 L C 0.810 177.690 176.870 0.017 0.000 1.121 2 L CA 0.235 55.094 54.840 0.032 0.000 0.845 2 L CB 1.510 43.605 42.059 0.060 0.000 1.143 2 L HN 0.866 nan 8.230 nan 0.000 0.452 3 S N 2.841 118.548 115.700 0.011 0.000 2.693 3 S HA 0.433 4.911 4.470 0.012 0.000 0.276 3 S C -1.939 172.662 174.600 0.000 0.000 1.192 3 S CA -1.296 56.906 58.200 0.003 0.000 0.994 3 S CB 1.426 64.625 63.200 -0.001 0.000 1.012 3 S HN 0.356 nan 8.310 nan 0.000 0.550 4 P HA -0.065 nan 4.420 nan 0.000 0.216 4 P C 1.569 178.863 177.300 -0.010 0.000 1.153 4 P CA 2.074 65.169 63.100 -0.007 0.000 0.858 4 P CB -0.281 31.415 31.700 -0.007 0.000 0.789 5 A N -0.336 122.478 122.820 -0.009 0.000 1.933 5 A HA -0.214 4.114 4.320 0.012 0.000 0.218 5 A C 1.997 179.573 177.584 -0.013 0.000 1.175 5 A CA 1.942 53.972 52.037 -0.011 0.000 0.628 5 A CB -1.335 17.659 19.000 -0.010 0.000 0.814 5 A HN 0.102 nan 8.150 nan 0.000 0.444 6 D N 0.090 120.485 120.400 -0.008 0.000 2.078 6 D HA -0.148 4.500 4.640 0.012 0.000 0.193 6 D C 1.881 178.165 176.300 -0.027 0.000 0.990 6 D CA 1.558 55.554 54.000 -0.006 0.000 0.827 6 D CB -0.370 40.438 40.800 0.015 0.000 0.975 6 D HN 0.475 nan 8.370 nan 0.000 0.451 7 K N 0.109 120.493 120.400 -0.027 0.000 2.113 7 K HA -0.113 4.214 4.320 0.012 0.000 0.208 7 K C 2.201 178.765 176.600 -0.060 0.000 1.047 7 K CA 1.352 57.607 56.287 -0.053 0.000 0.928 7 K CB -0.205 32.277 32.500 -0.031 0.000 0.716 7 K HN 0.074 nan 8.250 nan 0.000 0.446 8 T N 1.204 115.737 114.554 -0.035 0.000 2.737 8 T HA -0.075 4.283 4.350 0.012 0.000 0.265 8 T C 1.562 176.247 174.700 -0.024 0.000 1.038 8 T CA 1.173 63.258 62.100 -0.026 0.000 1.144 8 T CB -0.210 68.648 68.868 -0.015 0.000 0.866 8 T HN 0.208 nan 8.240 nan 0.000 0.434 9 N N 1.029 119.714 118.700 -0.024 0.000 2.120 9 N HA -0.068 4.679 4.740 0.012 0.000 0.188 9 N C 1.996 177.494 175.510 -0.019 0.000 1.024 9 N CA 0.818 53.859 53.050 -0.015 0.000 0.852 9 N CB -0.749 37.730 38.487 -0.014 0.000 1.003 9 N HN 0.198 nan 8.380 nan 0.000 0.424 10 V N 1.749 121.618 119.914 -0.074 0.000 2.295 10 V HA -0.196 3.931 4.120 0.012 0.000 0.246 10 V C 2.245 178.289 176.094 -0.084 0.000 1.049 10 V CA 1.481 63.690 62.300 -0.153 0.000 1.024 10 V CB -0.391 31.162 31.823 -0.450 0.000 0.648 10 V HN 0.294 nan 8.190 nan 0.000 0.447 11 K N 0.108 120.459 120.400 -0.081 0.000 2.063 11 K HA -0.190 4.137 4.320 0.012 0.000 0.208 11 K C 2.280 178.912 176.600 0.053 0.000 1.048 11 K CA 1.594 57.875 56.287 -0.011 0.000 0.928 11 K CB -0.407 32.080 32.500 -0.022 0.000 0.713 11 K HN 0.498 nan 8.250 nan 0.000 0.442 12 A N 1.383 124.225 122.820 0.037 0.000 1.855 12 A HA -0.080 4.248 4.320 0.012 0.000 0.215 12 A C 2.380 180.011 177.584 0.078 0.000 1.191 12 A CA 1.733 53.799 52.037 0.048 0.000 0.613 12 A CB -0.742 18.276 19.000 0.030 0.000 0.829 12 A HN 0.327 nan 8.150 nan 0.000 0.442 13 A N -1.450 121.431 122.820 0.101 0.000 1.883 13 A HA -0.220 4.107 4.320 0.012 0.000 0.217 13 A C 2.174 179.864 177.584 0.177 0.000 1.186 13 A CA 1.443 53.566 52.037 0.143 0.000 0.624 13 A CB -0.998 18.109 19.000 0.177 0.000 0.822 13 A HN 0.823 nan 8.150 nan 0.000 0.444 14 W N 0.659 121.963 121.300 0.006 0.000 2.374 14 W HA -0.129 4.539 4.660 0.014 0.000 0.288 14 W C 2.161 178.687 176.519 0.011 0.000 1.218 14 W CA 1.361 58.714 57.345 0.013 0.000 1.245 14 W CB -0.396 29.045 29.460 -0.032 0.000 1.126 14 W HN 0.420 nan 8.180 nan 0.000 0.545 15 G N 0.968 109.837 108.800 0.116 0.000 2.476 15 G HA2 -0.304 3.664 3.960 0.012 0.000 0.218 15 G HA3 -0.304 3.664 3.960 0.012 0.000 0.218 15 G C 1.579 176.448 174.900 -0.051 0.000 1.164 15 G CA 0.892 46.007 45.100 0.026 0.000 0.768 15 G HN 0.095 nan 8.290 nan 0.000 0.560 16 K N 0.238 120.622 120.400 -0.028 0.000 2.283 16 K HA 0.068 4.395 4.320 0.012 0.000 0.202 16 K C 2.559 179.112 176.600 -0.079 0.000 1.048 16 K CA 0.354 56.625 56.287 -0.026 0.000 0.948 16 K CB -0.362 32.156 32.500 0.030 0.000 0.742 16 K HN 0.296 nan 8.250 nan 0.000 0.458 17 V N 0.779 120.573 119.914 -0.201 0.000 2.261 17 V HA -0.207 3.920 4.120 0.012 0.000 0.246 17 V C 1.870 177.712 176.094 -0.420 0.000 1.047 17 V CA 1.929 64.006 62.300 -0.372 0.000 1.015 17 V CB -1.101 30.231 31.823 -0.819 0.000 0.642 17 V HN 0.610 nan 8.190 nan 0.000 0.446 18 G N 0.192 108.753 108.800 -0.398 0.000 2.660 18 G HA2 -0.391 3.576 3.960 0.012 0.000 0.321 18 G HA3 -0.391 3.576 3.960 0.012 0.000 0.321 18 G C 1.120 175.811 174.900 -0.348 0.000 1.246 18 G CA 0.854 45.775 45.100 -0.299 0.000 1.000 18 G HN 1.245 nan 8.290 nan 0.000 0.550 19 A N -0.968 121.616 122.820 -0.394 0.000 2.239 19 A HA 0.233 4.560 4.320 0.012 0.000 0.209 19 A C 1.660 178.963 177.584 -0.469 0.000 1.171 19 A CA 1.784 53.587 52.037 -0.390 0.000 0.768 19 A CB -0.398 18.379 19.000 -0.371 0.000 0.790 19 A HN 0.681 nan 8.150 nan 0.000 0.478 20 H N -0.841 117.949 119.070 -0.466 0.000 2.539 20 H HA 0.334 4.897 4.556 0.012 0.000 0.269 20 H C 2.158 176.950 175.328 -0.893 0.000 0.980 20 H CA 0.401 56.010 56.048 -0.731 0.000 1.152 20 H CB -0.246 28.882 29.762 -1.056 0.000 1.407 20 H HN 0.530 nan 8.280 nan 0.000 0.564 21 A N 0.906 123.417 122.820 -0.514 0.000 1.873 21 A HA -0.179 4.148 4.320 0.012 0.000 0.218 21 A C 2.787 180.277 177.584 -0.157 0.000 1.193 21 A CA 1.889 53.704 52.037 -0.370 0.000 0.629 21 A CB -1.206 17.688 19.000 -0.176 0.000 0.826 21 A HN 0.459 nan 8.150 nan 0.000 0.447 22 G N -0.619 108.116 108.800 -0.109 0.000 2.476 22 G HA2 -0.267 3.700 3.960 0.012 0.000 0.218 22 G HA3 -0.267 3.700 3.960 0.012 0.000 0.218 22 G C 1.428 176.319 174.900 -0.015 0.000 1.164 22 G CA 1.193 46.275 45.100 -0.031 0.000 0.768 22 G HN 0.689 nan 8.290 nan 0.000 0.560 23 E N -0.509 119.654 120.200 -0.061 0.000 2.072 23 E HA -0.113 4.245 4.350 0.012 0.000 0.191 23 E C 2.342 179.019 176.600 0.129 0.000 0.985 23 E CA 0.959 57.364 56.400 0.008 0.000 0.801 23 E CB -0.209 29.473 29.700 -0.030 0.000 0.750 23 E HN 0.488 nan 8.360 nan 0.000 0.452 24 Y N 0.562 120.786 120.300 -0.126 0.000 2.145 24 Y HA -0.083 4.475 4.550 0.012 0.000 0.286 24 Y C 2.620 178.508 175.900 -0.021 0.000 1.145 24 Y CA 1.083 59.113 58.100 -0.118 0.000 1.148 24 Y CB -1.370 36.996 38.460 -0.156 0.000 0.981 24 Y HN 0.089 nan 8.280 nan 0.000 0.507 25 G N -0.270 108.637 108.800 0.178 0.000 2.440 25 G HA2 -0.238 3.729 3.960 0.012 0.000 0.218 25 G HA3 -0.238 3.729 3.960 0.012 0.000 0.218 25 G C 1.965 176.907 174.900 0.070 0.000 1.154 25 G CA 1.435 46.608 45.100 0.121 0.000 0.767 25 G HN 0.476 nan 8.290 nan 0.000 0.552 26 A N 0.518 123.385 122.820 0.078 0.000 1.898 26 A HA 0.005 4.332 4.320 0.012 0.000 0.216 26 A C 2.159 179.790 177.584 0.078 0.000 1.181 26 A CA 1.960 54.045 52.037 0.080 0.000 0.620 26 A CB -0.447 18.603 19.000 0.083 0.000 0.819 26 A HN 0.479 nan 8.150 nan 0.000 0.442 27 E N -0.120 120.131 120.200 0.086 0.000 2.110 27 E HA -0.122 4.235 4.350 0.012 0.000 0.193 27 E C 2.091 178.701 176.600 0.018 0.000 0.988 27 E CA 0.983 57.425 56.400 0.070 0.000 0.804 27 E CB -0.230 29.520 29.700 0.084 0.000 0.745 27 E HN 0.538 nan 8.360 nan 0.000 0.458 28 A N 0.897 123.723 122.820 0.010 0.000 1.930 28 A HA -0.119 4.209 4.320 0.012 0.000 0.217 28 A C 2.165 179.689 177.584 -0.101 0.000 1.175 28 A CA 0.885 52.905 52.037 -0.029 0.000 0.627 28 A CB -0.526 18.477 19.000 0.005 0.000 0.815 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 L N -0.908 120.238 121.223 -0.129 0.000 2.017 29 L HA -0.205 4.143 4.340 0.012 0.000 0.208 29 L C 2.680 179.308 176.870 -0.402 0.000 1.073 29 L CA 1.903 56.532 54.840 -0.350 0.000 0.745 29 L CB -0.469 41.467 42.059 -0.204 0.000 0.894 29 L HN 0.607 nan 8.230 nan 0.000 0.432 30 E N 0.332 120.496 120.200 -0.060 0.000 2.077 30 E HA -0.242 4.116 4.350 0.012 0.000 0.193 30 E C 2.343 178.946 176.600 0.006 0.000 0.989 30 E CA 1.121 57.569 56.400 0.080 0.000 0.800 30 E CB 0.094 29.871 29.700 0.127 0.000 0.746 30 E HN 0.319 nan 8.360 nan 0.000 0.452 31 R N 0.043 120.516 120.500 -0.044 0.000 2.083 31 R HA -0.168 4.180 4.340 0.012 0.000 0.237 31 R C 2.593 178.868 176.300 -0.042 0.000 1.137 31 R CA 1.913 57.982 56.100 -0.051 0.000 0.951 31 R CB -0.410 29.855 30.300 -0.059 0.000 0.851 31 R HN 0.355 nan 8.270 nan 0.000 0.434 32 M N 0.074 119.629 119.600 -0.075 0.000 2.080 32 M HA -0.197 4.291 4.480 0.012 0.000 0.260 32 M C 1.498 177.834 176.300 0.059 0.000 1.068 32 M CA 1.853 57.159 55.300 0.010 0.000 1.109 32 M CB -0.083 32.414 32.600 -0.171 0.000 1.342 32 M HN 0.028 nan 8.290 nan 0.000 0.405 33 F N 0.485 120.480 119.950 0.075 0.000 2.216 33 F HA -0.157 4.377 4.527 0.011 0.000 0.300 33 F C 2.122 177.939 175.800 0.027 0.000 1.085 33 F CA 1.159 59.192 58.000 0.055 0.000 1.326 33 F CB -0.978 38.031 39.000 0.014 0.000 1.027 33 F HN 0.173 nan 8.300 nan 0.000 0.497 34 L N -1.596 119.718 121.223 0.151 0.000 2.127 34 L HA -0.115 4.232 4.340 0.012 0.000 0.203 34 L C 2.410 179.240 176.870 -0.068 0.000 1.080 34 L CA 0.956 55.819 54.840 0.038 0.000 0.768 34 L CB -0.559 41.496 42.059 -0.006 0.000 0.924 34 L HN 0.004 nan 8.230 nan 0.000 0.444 35 S N -0.723 114.867 115.700 -0.184 0.000 2.395 35 S HA 0.031 4.508 4.470 0.012 0.000 0.225 35 S C 0.269 174.441 174.600 -0.714 0.000 1.027 35 S CA 0.824 58.702 58.200 -0.536 0.000 0.965 35 S CB 0.069 62.793 63.200 -0.794 0.000 0.812 35 S HN 0.180 nan 8.310 nan 0.000 0.482 36 F N 0.808 120.805 119.950 0.078 0.000 2.622 36 F HA 0.399 4.933 4.527 0.013 0.000 0.338 36 F C -2.293 173.585 175.800 0.130 0.000 1.334 36 F CA -2.480 55.572 58.000 0.087 0.000 1.179 36 F CB 1.035 40.080 39.000 0.075 0.000 1.471 36 F HN -0.041 nan 8.300 nan 0.000 0.576 37 P HA -0.165 nan 4.420 nan 0.000 0.221 37 P C 1.767 179.193 177.300 0.209 0.000 1.145 37 P CA 1.583 64.802 63.100 0.200 0.000 0.795 37 P CB -0.191 31.579 31.700 0.117 0.000 0.775 38 T N -3.398 111.283 114.554 0.211 0.000 2.929 38 T HA -0.158 4.200 4.350 0.012 0.000 0.271 38 T C 1.683 176.528 174.700 0.241 0.000 1.085 38 T CA 1.902 64.108 62.100 0.177 0.000 1.125 38 T CB -1.828 67.130 68.868 0.151 0.000 0.874 38 T HN 0.255 nan 8.240 nan 0.000 0.494 39 T N 0.182 114.939 114.554 0.338 0.000 2.929 39 T HA 0.005 4.363 4.350 0.012 0.000 0.271 39 T C 1.768 176.825 174.700 0.595 0.000 1.085 39 T CA 0.746 63.131 62.100 0.475 0.000 1.125 39 T CB -0.503 68.612 68.868 0.412 0.000 0.874 39 T HN 0.468 nan 8.240 nan 0.000 0.494 40 K N 1.300 121.946 120.400 0.411 0.000 2.362 40 K HA -0.056 4.272 4.320 0.012 0.000 0.200 40 K C 2.606 179.309 176.600 0.171 0.000 1.046 40 K CA 1.499 57.919 56.287 0.220 0.000 0.952 40 K CB -0.479 32.037 32.500 0.026 0.000 0.753 40 K HN 0.698 nan 8.250 nan 0.000 0.466 41 T N -1.619 112.991 114.554 0.092 0.000 2.897 41 T HA -0.176 4.182 4.350 0.012 0.000 0.271 41 T C 1.463 176.021 174.700 -0.236 0.000 1.084 41 T CA 0.995 63.027 62.100 -0.114 0.000 1.123 41 T CB -0.317 68.401 68.868 -0.251 0.000 0.865 41 T HN 0.191 nan 8.240 nan 0.000 0.496 42 Y N -0.050 120.257 120.300 0.013 0.000 2.482 42 Y HA 0.426 4.984 4.550 0.013 0.000 0.270 42 Y C 0.471 176.046 175.900 -0.541 0.000 1.152 42 Y CA -0.880 57.069 58.100 -0.251 0.000 1.292 42 Y CB 0.127 38.382 38.460 -0.343 0.000 1.070 42 Y HN 0.254 nan 8.280 nan 0.000 0.528 43 F N 0.194 120.127 119.950 -0.027 0.000 2.761 43 F HA 0.336 4.870 4.527 0.012 0.000 0.367 43 F C -1.765 173.961 175.800 -0.124 0.000 1.386 43 F CA -1.965 55.876 58.000 -0.266 0.000 1.177 43 F CB 0.585 39.253 39.000 -0.553 0.000 1.092 43 F HN -0.117 nan 8.300 nan 0.000 0.517 44 P HA -0.181 nan 4.420 nan 0.000 0.223 44 P C 1.126 178.548 177.300 0.204 0.000 1.151 44 P CA 1.520 64.695 63.100 0.126 0.000 0.787 44 P CB -0.134 31.611 31.700 0.074 0.000 0.788 45 H N -2.840 116.294 119.070 0.107 0.000 2.539 45 H HA 0.193 4.757 4.556 0.012 0.000 0.267 45 H C -0.050 175.482 175.328 0.340 0.000 0.982 45 H CA -0.594 55.560 56.048 0.176 0.000 1.146 45 H CB -0.852 29.005 29.762 0.159 0.000 1.382 45 H HN 0.005 nan 8.280 nan 0.000 0.577 46 F N 2.203 122.023 119.950 -0.216 0.000 2.422 46 F HA 0.210 4.743 4.527 0.011 0.000 0.333 46 F C 0.484 176.212 175.800 -0.119 0.000 1.095 46 F CA -1.805 56.072 58.000 -0.205 0.000 1.038 46 F CB 1.352 40.219 39.000 -0.221 0.000 1.156 46 F HN -0.003 nan 8.300 nan 0.000 0.483 47 D N 3.660 124.052 120.400 -0.013 0.000 2.338 47 D HA 0.104 4.752 4.640 0.012 0.000 0.255 47 D C 0.372 176.658 176.300 -0.023 0.000 1.237 47 D CA 0.313 54.296 54.000 -0.028 0.000 0.883 47 D CB 0.541 41.304 40.800 -0.062 0.000 1.087 47 D HN 0.532 nan 8.370 nan 0.000 0.485 48 L N 2.707 123.910 121.223 -0.033 0.000 2.628 48 L HA 0.076 4.423 4.340 0.012 0.000 0.229 48 L C 0.960 177.823 176.870 -0.011 0.000 1.137 48 L CA -0.262 54.530 54.840 -0.080 0.000 0.909 48 L CB -0.210 41.712 42.059 -0.228 0.000 1.137 48 L HN 0.301 nan 8.230 nan 0.000 0.470 49 S N -1.843 113.863 115.700 0.010 0.000 2.589 49 S HA 0.031 4.509 4.470 0.012 0.000 0.265 49 S C 0.081 174.742 174.600 0.102 0.000 1.342 49 S CA -0.540 57.689 58.200 0.048 0.000 1.005 49 S CB 0.591 63.808 63.200 0.028 0.000 0.909 49 S HN 0.221 nan 8.310 nan 0.000 0.555 50 H N 0.494 119.574 119.070 0.017 0.000 2.964 50 H HA 0.370 4.933 4.556 0.012 0.000 0.328 50 H C 1.585 176.925 175.328 0.019 0.000 1.030 50 H CA 1.003 57.067 56.048 0.026 0.000 1.445 50 H CB -0.289 29.485 29.762 0.020 0.000 1.449 50 H HN 1.129 nan 8.280 nan 0.000 0.581 51 G N 3.274 111.892 108.800 -0.304 0.000 2.162 51 G HA2 -0.314 3.653 3.960 0.012 0.000 0.260 51 G HA3 -0.314 3.653 3.960 0.012 0.000 0.260 51 G C 0.566 175.389 174.900 -0.129 0.000 0.976 51 G CA 0.656 45.560 45.100 -0.328 0.000 0.655 51 G HN 0.953 nan 8.290 nan 0.000 0.533 52 S N -0.062 115.602 115.700 -0.060 0.000 2.563 52 S HA 0.510 4.987 4.470 0.012 0.000 0.284 52 S C 1.852 176.416 174.600 -0.060 0.000 1.331 52 S CA 0.706 58.873 58.200 -0.055 0.000 1.047 52 S CB 1.078 64.253 63.200 -0.040 0.000 0.859 52 S HN 1.698 nan 8.310 nan 0.000 0.514 53 A N 3.472 126.245 122.820 -0.079 0.000 2.067 53 A HA 0.012 4.340 4.320 0.012 0.000 0.217 53 A C 2.133 179.646 177.584 -0.118 0.000 1.156 53 A CA 1.102 53.093 52.037 -0.077 0.000 0.683 53 A CB -0.489 18.469 19.000 -0.070 0.000 0.808 53 A HN 0.942 nan 8.150 nan 0.000 0.455 54 Q N -0.585 119.081 119.800 -0.223 0.000 2.123 54 Q HA -0.067 4.280 4.340 0.012 0.000 0.199 54 Q C 2.020 177.871 176.000 -0.247 0.000 0.966 54 Q CA 1.489 57.015 55.803 -0.462 0.000 0.845 54 Q CB -0.199 27.933 28.738 -1.009 0.000 0.907 54 Q HN 0.486 nan 8.270 nan 0.000 0.439 55 V N 1.264 121.153 119.914 -0.041 0.000 2.358 55 V HA -0.246 3.881 4.120 0.012 0.000 0.246 55 V C 2.006 178.191 176.094 0.152 0.000 1.047 55 V CA 1.668 64.083 62.300 0.191 0.000 1.035 55 V CB -0.429 31.519 31.823 0.208 0.000 0.658 55 V HN 0.276 nan 8.190 nan 0.000 0.452 56 K N 0.417 120.857 120.400 0.066 0.000 2.026 56 K HA -0.118 4.210 4.320 0.012 0.000 0.208 56 K C 2.288 178.932 176.600 0.072 0.000 1.048 56 K CA 1.581 57.902 56.287 0.056 0.000 0.929 56 K CB -0.689 31.821 32.500 0.017 0.000 0.713 56 K HN 0.547 nan 8.250 nan 0.000 0.439 57 G N 0.314 109.152 108.800 0.065 0.000 2.422 57 G HA2 -0.288 3.679 3.960 0.012 0.000 0.218 57 G HA3 -0.288 3.679 3.960 0.012 0.000 0.218 57 G C 1.331 176.336 174.900 0.175 0.000 1.146 57 G CA 1.097 46.249 45.100 0.088 0.000 0.769 57 G HN 0.342 nan 8.290 nan 0.000 0.547 58 H N 0.752 119.908 119.070 0.143 0.000 2.428 58 H HA 0.075 4.638 4.556 0.011 0.000 0.296 58 H C 2.620 178.063 175.328 0.193 0.000 1.062 58 H CA 1.474 57.669 56.048 0.245 0.000 1.350 58 H CB -0.501 29.539 29.762 0.464 0.000 1.403 58 H HN 0.206 nan 8.280 nan 0.000 0.533 59 G N 0.646 109.489 108.800 0.071 0.000 2.418 59 G HA2 -0.299 3.668 3.960 0.012 0.000 0.217 59 G HA3 -0.299 3.668 3.960 0.012 0.000 0.217 59 G C 1.743 176.657 174.900 0.023 0.000 1.158 59 G CA 0.739 45.848 45.100 0.016 0.000 0.771 59 G HN 0.406 nan 8.290 nan 0.000 0.545 60 K N 0.540 120.969 120.400 0.048 0.000 2.026 60 K HA -0.096 4.231 4.320 0.012 0.000 0.208 60 K C 2.515 179.152 176.600 0.061 0.000 1.048 60 K CA 1.425 57.744 56.287 0.054 0.000 0.929 60 K CB -0.197 32.334 32.500 0.053 0.000 0.713 60 K HN 0.208 nan 8.250 nan 0.000 0.439 61 K N 0.158 120.595 120.400 0.061 0.000 2.057 61 K HA -0.113 4.215 4.320 0.012 0.000 0.207 61 K C 2.046 178.674 176.600 0.046 0.000 1.049 61 K CA 1.418 57.752 56.287 0.077 0.000 0.931 61 K CB -0.054 32.533 32.500 0.146 0.000 0.714 61 K HN -0.025 nan 8.250 nan 0.000 0.440 62 V N 1.195 121.086 119.914 -0.038 0.000 2.295 62 V HA -0.269 3.859 4.120 0.012 0.000 0.246 62 V C 2.314 178.455 176.094 0.079 0.000 1.049 62 V CA 2.058 64.349 62.300 -0.015 0.000 1.024 62 V CB -0.742 31.028 31.823 -0.088 0.000 0.648 62 V HN 0.385 nan 8.190 nan 0.000 0.447 63 A N 0.067 122.963 122.820 0.128 0.000 1.892 63 A HA -0.294 4.033 4.320 0.012 0.000 0.218 63 A C 1.967 179.715 177.584 0.273 0.000 1.188 63 A CA 2.301 54.499 52.037 0.269 0.000 0.631 63 A CB -0.721 18.405 19.000 0.211 0.000 0.822 63 A HN 0.555 nan 8.150 nan 0.000 0.447 64 D N -0.173 120.326 120.400 0.166 0.000 2.144 64 D HA 0.004 4.651 4.640 0.012 0.000 0.200 64 D C 2.179 178.543 176.300 0.107 0.000 0.978 64 D CA 1.417 55.504 54.000 0.144 0.000 0.833 64 D CB -0.414 40.446 40.800 0.100 0.000 0.961 64 D HN 0.439 nan 8.370 nan 0.000 0.470 65 A N 0.376 123.243 122.820 0.078 0.000 1.969 65 A HA -0.080 4.248 4.320 0.012 0.000 0.218 65 A C 2.307 179.892 177.584 0.001 0.000 1.169 65 A CA 0.747 52.806 52.037 0.038 0.000 0.635 65 A CB -0.595 18.430 19.000 0.041 0.000 0.810 65 A HN 0.200 nan 8.150 nan 0.000 0.445 66 L N -0.883 120.335 121.223 -0.008 0.000 2.072 66 L HA -0.127 4.220 4.340 0.012 0.000 0.205 66 L C 2.762 179.487 176.870 -0.242 0.000 1.079 66 L CA 1.650 56.400 54.840 -0.151 0.000 0.752 66 L CB -0.897 40.994 42.059 -0.280 0.000 0.906 66 L HN 0.334 nan 8.230 nan 0.000 0.436 67 T N -0.533 114.005 114.554 -0.027 0.000 2.720 67 T HA -0.218 4.139 4.350 0.012 0.000 0.268 67 T C 1.705 176.434 174.700 0.049 0.000 1.037 67 T CA 1.824 63.983 62.100 0.099 0.000 1.144 67 T CB -0.352 68.733 68.868 0.362 0.000 0.864 67 T HN 0.245 nan 8.240 nan 0.000 0.444 68 N N 1.203 119.935 118.700 0.054 0.000 2.244 68 N HA 0.013 4.760 4.740 0.012 0.000 0.183 68 N C 1.847 177.399 175.510 0.070 0.000 1.016 68 N CA 1.272 54.353 53.050 0.053 0.000 0.866 68 N CB -0.411 38.058 38.487 -0.030 0.000 0.980 68 N HN 0.397 nan 8.380 nan 0.000 0.430 69 A N -0.211 122.631 122.820 0.037 0.000 1.897 69 A HA -0.012 4.315 4.320 0.012 0.000 0.215 69 A C 2.412 180.096 177.584 0.166 0.000 1.181 69 A CA 1.291 53.389 52.037 0.102 0.000 0.620 69 A CB -0.781 18.265 19.000 0.076 0.000 0.821 69 A HN 0.138 nan 8.150 nan 0.000 0.443 70 V N 0.032 119.966 119.914 0.033 0.000 2.295 70 V HA -0.269 3.859 4.120 0.012 0.000 0.246 70 V C 3.042 179.128 176.094 -0.014 0.000 1.049 70 V CA 2.002 64.222 62.300 -0.134 0.000 1.024 70 V CB -1.190 30.434 31.823 -0.332 0.000 0.648 70 V HN 0.598 nan 8.190 nan 0.000 0.447 71 A N -1.045 121.818 122.820 0.071 0.000 2.070 71 A HA -0.201 4.127 4.320 0.012 0.000 0.220 71 A C 1.545 179.136 177.584 0.012 0.000 1.159 71 A CA 1.699 53.786 52.037 0.084 0.000 0.656 71 A CB -0.576 18.527 19.000 0.172 0.000 0.800 71 A HN 0.750 nan 8.150 nan 0.000 0.453 72 H N -2.073 117.003 119.070 0.010 0.000 2.467 72 H HA 0.315 4.878 4.556 0.013 0.000 0.275 72 H C 1.192 176.536 175.328 0.026 0.000 1.131 72 H CA -0.013 56.045 56.048 0.016 0.000 0.989 72 H CB 0.237 30.009 29.762 0.017 0.000 1.696 72 H HN 0.116 nan 8.280 nan 0.000 0.574 73 V N 0.253 120.225 119.914 0.096 0.000 2.380 73 V HA -0.253 3.874 4.120 0.012 0.000 0.251 73 V C 1.279 177.415 176.094 0.070 0.000 1.063 73 V CA 2.204 64.564 62.300 0.099 0.000 1.055 73 V CB 0.077 31.924 31.823 0.038 0.000 0.657 73 V HN 0.530 nan 8.190 nan 0.000 0.455 74 D N -0.575 119.847 120.400 0.036 0.000 2.371 74 D HA -0.025 4.623 4.640 0.012 0.000 0.221 74 D C 0.721 177.040 176.300 0.033 0.000 0.986 74 D CA 1.090 55.104 54.000 0.023 0.000 0.899 74 D CB 0.080 40.881 40.800 0.001 0.000 0.902 74 D HN 0.606 nan 8.370 nan 0.000 0.530 75 D N -0.597 119.838 120.400 0.059 0.000 3.078 75 D HA 0.127 4.775 4.640 0.012 0.000 0.363 75 D C 1.281 177.627 176.300 0.077 0.000 1.391 75 D CA -0.109 53.930 54.000 0.064 0.000 0.754 75 D CB 0.016 40.864 40.800 0.080 0.000 1.238 75 D HN -0.194 nan 8.370 nan 0.000 0.500 76 M N 0.027 119.659 119.600 0.053 0.000 2.132 76 M HA 0.019 4.507 4.480 0.012 0.000 0.263 76 M C -0.811 175.486 176.300 -0.006 0.000 1.065 76 M CA 1.407 56.724 55.300 0.028 0.000 1.122 76 M CB -1.067 31.534 32.600 0.003 0.000 1.365 76 M HN 0.111 nan 8.290 nan 0.000 0.411 77 P HA -0.094 nan 4.420 nan 0.000 0.219 77 P C 0.423 177.718 177.300 -0.008 0.000 1.146 77 P CA 1.381 64.468 63.100 -0.021 0.000 0.808 77 P CB -0.213 31.476 31.700 -0.018 0.000 0.779 78 N N -0.818 117.887 118.700 0.009 0.000 2.305 78 N HA 0.025 4.773 4.740 0.012 0.000 0.179 78 N C 1.758 177.265 175.510 -0.005 0.000 1.019 78 N CA 0.812 53.870 53.050 0.013 0.000 0.869 78 N CB -0.512 37.995 38.487 0.033 0.000 1.000 78 N HN -0.035 nan 8.380 nan 0.000 0.431 79 A N 0.336 123.146 122.820 -0.017 0.000 2.067 79 A HA 0.028 4.355 4.320 0.012 0.000 0.219 79 A C 1.564 179.087 177.584 -0.101 0.000 1.158 79 A CA 0.959 52.922 52.037 -0.123 0.000 0.661 79 A CB -0.284 18.570 19.000 -0.244 0.000 0.801 79 A HN 0.225 nan 8.150 nan 0.000 0.452 80 L N -0.004 121.185 121.223 -0.055 0.000 2.769 80 L HA 0.044 4.391 4.340 0.012 0.000 0.240 80 L C 2.352 179.212 176.870 -0.017 0.000 1.163 80 L CA 0.616 55.431 54.840 -0.043 0.000 0.962 80 L CB 0.055 42.078 42.059 -0.061 0.000 1.258 80 L HN 0.526 nan 8.230 nan 0.000 0.513 81 S N 1.141 116.836 115.700 -0.009 0.000 2.365 81 S HA -0.281 4.196 4.470 0.012 0.000 0.225 81 S C 2.134 176.753 174.600 0.031 0.000 1.039 81 S CA 1.400 59.606 58.200 0.010 0.000 1.033 81 S CB -0.221 62.987 63.200 0.014 0.000 0.887 81 S HN 0.387 nan 8.310 nan 0.000 0.447 82 A N 1.338 124.178 122.820 0.034 0.000 1.969 82 A HA 0.229 4.556 4.320 0.012 0.000 0.218 82 A C 2.351 179.984 177.584 0.081 0.000 1.169 82 A CA 1.264 53.333 52.037 0.053 0.000 0.635 82 A CB -0.708 18.319 19.000 0.044 0.000 0.810 82 A HN 0.584 nan 8.150 nan 0.000 0.445 83 L N -1.256 120.021 121.223 0.090 0.000 2.240 83 L HA -0.070 4.278 4.340 0.012 0.000 0.211 83 L C 2.825 179.830 176.870 0.226 0.000 1.106 83 L CA 1.112 56.058 54.840 0.176 0.000 0.793 83 L CB -0.238 41.908 42.059 0.146 0.000 0.927 83 L HN 0.449 nan 8.230 nan 0.000 0.446 84 S N -0.268 115.490 115.700 0.098 0.000 2.355 84 S HA -0.186 4.292 4.470 0.012 0.000 0.222 84 S C 1.589 176.223 174.600 0.057 0.000 1.031 84 S CA 1.417 59.653 58.200 0.060 0.000 0.993 84 S CB -0.093 63.107 63.200 0.000 0.000 0.859 84 S HN 0.393 nan 8.310 nan 0.000 0.453 85 D N 1.072 121.506 120.400 0.056 0.000 2.097 85 D HA -0.078 4.570 4.640 0.012 0.000 0.195 85 D C 1.931 178.259 176.300 0.048 0.000 0.989 85 D CA 0.826 54.862 54.000 0.060 0.000 0.827 85 D CB -0.574 40.315 40.800 0.149 0.000 0.966 85 D HN 0.325 nan 8.370 nan 0.000 0.456 86 L N 0.462 121.734 121.223 0.081 0.000 2.012 86 L HA -0.200 4.148 4.340 0.012 0.000 0.210 86 L C 2.012 178.857 176.870 -0.042 0.000 1.073 86 L CA 1.967 56.822 54.840 0.025 0.000 0.748 86 L CB -0.543 41.525 42.059 0.015 0.000 0.891 86 L HN 0.053 nan 8.230 nan 0.000 0.431 87 H N -0.989 118.109 119.070 0.047 0.000 2.395 87 H HA 0.108 4.670 4.556 0.010 0.000 0.299 87 H C 2.125 177.449 175.328 -0.007 0.000 1.070 87 H CA 1.307 57.420 56.048 0.108 0.000 1.356 87 H CB -0.246 29.673 29.762 0.261 0.000 1.401 87 H HN 0.497 nan 8.280 nan 0.000 0.524 88 A N 0.047 122.849 122.820 -0.030 0.000 1.930 88 A HA -0.115 4.212 4.320 0.012 0.000 0.215 88 A C 1.389 178.635 177.584 -0.563 0.000 1.176 88 A CA 1.414 53.155 52.037 -0.494 0.000 0.632 88 A CB -0.073 18.654 19.000 -0.456 0.000 0.819 88 A HN 0.443 nan 8.150 nan 0.000 0.445 89 H N -1.874 117.127 119.070 -0.115 0.000 2.729 89 H HA 0.195 4.756 4.556 0.009 0.000 0.263 89 H C 1.730 177.000 175.328 -0.097 0.000 0.961 89 H CA 1.121 57.106 56.048 -0.106 0.000 1.217 89 H CB 0.391 30.119 29.762 -0.056 0.000 1.447 89 H HN 0.565 nan 8.280 nan 0.000 0.496 90 K N 0.914 121.315 120.400 0.002 0.000 2.267 90 K HA 0.124 4.452 4.320 0.012 0.000 0.213 90 K C 1.858 178.414 176.600 -0.072 0.000 1.060 90 K CA 0.069 56.337 56.287 -0.031 0.000 0.935 90 K CB 0.306 32.786 32.500 -0.035 0.000 1.096 90 K HN -0.007 nan 8.250 nan 0.000 0.468 91 L N 1.042 122.200 121.223 -0.109 0.000 2.056 91 L HA 0.027 4.374 4.340 0.012 0.000 0.207 91 L C 0.430 177.276 176.870 -0.040 0.000 1.078 91 L CA 0.779 55.553 54.840 -0.110 0.000 0.749 91 L CB -0.349 41.578 42.059 -0.220 0.000 0.901 91 L HN 0.288 nan 8.230 nan 0.000 0.433 92 R N -0.316 120.133 120.500 -0.086 0.000 3.264 92 R HA -0.132 4.215 4.340 0.012 0.000 0.251 92 R C -0.748 175.614 176.300 0.102 0.000 0.971 92 R CA -0.205 55.816 56.100 -0.132 0.000 0.658 92 R CB -2.130 28.097 30.300 -0.121 0.000 1.095 92 R HN 0.072 nan 8.270 nan 0.000 0.443 93 V N 1.166 121.189 119.914 0.183 0.000 2.488 93 V HA 0.024 4.151 4.120 0.012 0.000 0.277 93 V C 1.131 177.421 176.094 0.327 0.000 1.046 93 V CA -0.274 62.042 62.300 0.025 0.000 0.986 93 V CB 1.320 33.010 31.823 -0.222 0.000 0.989 93 V HN 0.243 nan 8.190 nan 0.000 0.475 94 D N 6.721 127.281 120.400 0.268 0.000 2.458 94 D HA 0.052 4.699 4.640 0.012 0.000 0.243 94 D C -1.519 174.928 176.300 0.245 0.000 1.146 94 D CA -1.236 52.939 54.000 0.292 0.000 0.877 94 D CB 1.962 42.911 40.800 0.248 0.000 1.176 94 D HN 0.253 nan 8.370 nan 0.000 0.461 95 P HA -0.172 nan 4.420 nan 0.000 0.217 95 P C 1.581 178.993 177.300 0.187 0.000 1.151 95 P CA 0.592 63.801 63.100 0.182 0.000 0.849 95 P CB 0.234 31.898 31.700 -0.060 0.000 0.787 96 V N -0.444 119.526 119.914 0.093 0.000 2.546 96 V HA -0.279 3.849 4.120 0.012 0.000 0.254 96 V C 1.733 177.828 176.094 0.002 0.000 1.076 96 V CA 2.149 64.470 62.300 0.035 0.000 1.087 96 V CB -1.583 30.249 31.823 0.016 0.000 0.674 96 V HN 0.199 nan 8.190 nan 0.000 0.470 97 N N -0.396 118.297 118.700 -0.011 0.000 2.331 97 N HA -0.038 4.710 4.740 0.012 0.000 0.180 97 N C 1.534 176.921 175.510 -0.206 0.000 1.019 97 N CA 0.902 53.870 53.050 -0.138 0.000 0.881 97 N CB -0.271 38.080 38.487 -0.226 0.000 0.972 97 N HN 0.448 nan 8.380 nan 0.000 0.435 98 F N 1.352 121.240 119.950 -0.103 0.000 2.171 98 F HA -0.056 4.478 4.527 0.011 0.000 0.300 98 F C 2.033 177.773 175.800 -0.100 0.000 1.090 98 F CA 1.006 58.939 58.000 -0.111 0.000 1.293 98 F CB -0.084 38.827 39.000 -0.148 0.000 1.013 98 F HN -0.064 nan 8.300 nan 0.000 0.486 99 K N 0.225 120.659 120.400 0.056 0.000 2.148 99 K HA -0.111 4.216 4.320 0.012 0.000 0.204 99 K C 1.927 178.492 176.600 -0.058 0.000 1.050 99 K CA 1.064 57.347 56.287 -0.006 0.000 0.942 99 K CB -0.280 32.193 32.500 -0.045 0.000 0.724 99 K HN 0.296 nan 8.250 nan 0.000 0.446 100 L N 0.229 121.356 121.223 -0.160 0.000 2.072 100 L HA -0.142 4.205 4.340 0.012 0.000 0.205 100 L C 2.314 179.156 176.870 -0.046 0.000 1.079 100 L CA 0.495 55.166 54.840 -0.283 0.000 0.752 100 L CB -0.405 41.353 42.059 -0.501 0.000 0.906 100 L HN 0.143 nan 8.230 nan 0.000 0.436 101 L N -0.549 120.643 121.223 -0.050 0.000 2.056 101 L HA -0.113 4.235 4.340 0.012 0.000 0.207 101 L C 2.605 179.495 176.870 0.033 0.000 1.078 101 L CA 1.567 56.394 54.840 -0.021 0.000 0.749 101 L CB -0.439 41.576 42.059 -0.073 0.000 0.901 101 L HN 0.066 nan 8.230 nan 0.000 0.433 102 S N -1.049 114.682 115.700 0.051 0.000 2.359 102 S HA -0.327 4.151 4.470 0.012 0.000 0.223 102 S C 1.947 176.619 174.600 0.121 0.000 1.039 102 S CA 1.670 59.919 58.200 0.081 0.000 1.042 102 S CB -0.684 62.560 63.200 0.074 0.000 0.915 102 S HN 0.766 nan 8.310 nan 0.000 0.439 103 H N 0.650 119.753 119.070 0.056 0.000 2.289 103 H HA -0.139 4.425 4.556 0.012 0.000 0.296 103 H C 2.206 177.586 175.328 0.087 0.000 1.091 103 H CA 1.993 58.094 56.048 0.088 0.000 1.274 103 H CB -0.866 28.952 29.762 0.093 0.000 1.364 103 H HN 0.394 nan 8.280 nan 0.000 0.490 104 C N 0.087 119.384 119.300 -0.005 0.000 2.413 104 C HA -0.093 4.375 4.460 0.012 0.000 0.277 104 C C 2.824 177.762 174.990 -0.086 0.000 1.265 104 C CA 0.639 59.613 59.018 -0.073 0.000 1.752 104 C CB -1.124 26.641 27.740 0.042 0.000 1.998 104 C HN 0.558 nan 8.230 nan 0.000 0.489 105 L N 0.293 121.508 121.223 -0.013 0.000 2.056 105 L HA -0.035 4.313 4.340 0.012 0.000 0.207 105 L C 2.354 179.233 176.870 0.015 0.000 1.078 105 L CA 1.637 56.502 54.840 0.042 0.000 0.749 105 L CB -1.358 40.773 42.059 0.120 0.000 0.901 105 L HN 0.364 nan 8.230 nan 0.000 0.433 106 L N -1.591 119.629 121.223 -0.004 0.000 2.017 106 L HA -0.223 4.125 4.340 0.012 0.000 0.208 106 L C 2.496 179.196 176.870 -0.284 0.000 1.073 106 L CA 0.834 55.654 54.840 -0.033 0.000 0.745 106 L CB -0.568 41.529 42.059 0.063 0.000 0.894 106 L HN 0.046 nan 8.230 nan 0.000 0.432 107 V N -0.500 119.213 119.914 -0.336 0.000 2.332 107 V HA -0.311 3.816 4.120 0.012 0.000 0.248 107 V C 2.546 178.435 176.094 -0.341 0.000 1.055 107 V CA 2.378 64.451 62.300 -0.378 0.000 1.038 107 V CB -0.873 30.735 31.823 -0.358 0.000 0.651 107 V HN 0.506 nan 8.190 nan 0.000 0.450 108 T N 0.389 114.795 114.554 -0.246 0.000 2.708 108 T HA -0.144 4.213 4.350 0.012 0.000 0.266 108 T C 1.900 176.420 174.700 -0.301 0.000 1.037 108 T CA 1.636 63.605 62.100 -0.217 0.000 1.146 108 T CB -0.322 68.468 68.868 -0.130 0.000 0.865 108 T HN 0.299 nan 8.240 nan 0.000 0.435 109 L N 0.749 121.814 121.223 -0.263 0.000 2.046 109 L HA -0.106 4.241 4.340 0.012 0.000 0.208 109 L C 3.054 179.669 176.870 -0.425 0.000 1.077 109 L CA 1.273 55.976 54.840 -0.228 0.000 0.747 109 L CB -0.679 41.393 42.059 0.021 0.000 0.896 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N -0.127 122.187 122.820 -0.843 0.000 1.933 110 A HA -0.168 4.159 4.320 0.012 0.000 0.218 110 A C 2.470 179.732 177.584 -0.537 0.000 1.175 110 A CA 1.757 53.125 52.037 -1.116 0.000 0.628 110 A CB -0.617 17.523 19.000 -1.433 0.000 0.814 110 A HN 0.425 nan 8.150 nan 0.000 0.444 111 A N -1.911 120.628 122.820 -0.467 0.000 1.968 111 A HA -0.084 4.244 4.320 0.012 0.000 0.217 111 A C 1.987 179.278 177.584 -0.487 0.000 1.169 111 A CA 1.328 53.099 52.037 -0.442 0.000 0.638 111 A CB -0.595 18.116 19.000 -0.481 0.000 0.812 111 A HN 0.660 nan 8.150 nan 0.000 0.446 112 H N -1.617 117.234 119.070 -0.365 0.000 2.582 112 H HA 0.314 4.878 4.556 0.013 0.000 0.269 112 H C -0.024 175.219 175.328 -0.141 0.000 0.962 112 H CA 0.466 56.331 56.048 -0.305 0.000 1.230 112 H CB 0.423 29.816 29.762 -0.615 0.000 1.445 112 H HN 0.282 nan 8.280 nan 0.000 0.528 113 L N 2.404 123.608 121.223 -0.032 0.000 2.784 113 L HA 0.189 4.537 4.340 0.012 0.000 0.241 113 L C -1.740 175.163 176.870 0.055 0.000 1.352 113 L CA -1.399 53.470 54.840 0.048 0.000 0.911 113 L CB 1.440 43.560 42.059 0.103 0.000 1.227 113 L HN -0.046 nan 8.230 nan 0.000 0.501 114 P HA -0.203 nan 4.420 nan 0.000 0.214 114 P C 1.573 178.923 177.300 0.083 0.000 1.163 114 P CA 1.492 64.612 63.100 0.033 0.000 0.883 114 P CB 0.396 32.094 31.700 -0.002 0.000 0.788 115 A N -0.134 122.726 122.820 0.066 0.000 1.933 115 A HA -0.195 4.133 4.320 0.012 0.000 0.218 115 A C 2.056 179.691 177.584 0.084 0.000 1.175 115 A CA 1.777 53.853 52.037 0.065 0.000 0.628 115 A CB -1.242 17.787 19.000 0.047 0.000 0.814 115 A HN 0.143 nan 8.150 nan 0.000 0.444 116 E N -1.556 118.707 120.200 0.105 0.000 2.358 116 E HA 0.062 4.419 4.350 0.012 0.000 0.195 116 E C 0.266 176.956 176.600 0.150 0.000 1.010 116 E CA 0.064 56.531 56.400 0.112 0.000 0.856 116 E CB -0.130 29.637 29.700 0.113 0.000 0.795 116 E HN 0.559 nan 8.360 nan 0.000 0.504 117 F N 2.323 122.288 119.950 0.025 0.000 2.669 117 F HA 0.118 4.652 4.527 0.012 0.000 0.353 117 F C 0.327 176.155 175.800 0.047 0.000 1.192 117 F CA -0.525 57.490 58.000 0.025 0.000 1.317 117 F CB -0.578 38.410 39.000 -0.018 0.000 1.652 117 F HN -0.193 nan 8.300 nan 0.000 0.608 118 T N 0.138 114.648 114.554 -0.074 0.000 2.788 118 T HA 0.215 4.573 4.350 0.012 0.000 0.287 118 T C -1.541 173.063 174.700 -0.159 0.000 1.007 118 T CA -1.478 60.582 62.100 -0.067 0.000 1.005 118 T CB 0.962 69.811 68.868 -0.031 0.000 1.012 118 T HN 0.076 nan 8.240 nan 0.000 0.530 119 P HA -0.051 nan 4.420 nan 0.000 0.216 119 P C 1.558 178.792 177.300 -0.109 0.000 1.150 119 P CA 1.495 64.546 63.100 -0.083 0.000 0.843 119 P CB -0.292 31.382 31.700 -0.043 0.000 0.787 120 A N -0.947 121.824 122.820 -0.082 0.000 1.929 120 A HA -0.090 4.237 4.320 0.012 0.000 0.216 120 A C 2.287 179.826 177.584 -0.075 0.000 1.176 120 A CA 1.371 53.367 52.037 -0.069 0.000 0.628 120 A CB -1.485 17.489 19.000 -0.042 0.000 0.816 120 A HN 0.019 nan 8.150 nan 0.000 0.444 121 V N -0.431 119.425 119.914 -0.098 0.000 2.358 121 V HA -0.276 3.851 4.120 0.012 0.000 0.246 121 V C 2.386 178.399 176.094 -0.134 0.000 1.047 121 V CA 2.172 64.415 62.300 -0.094 0.000 1.035 121 V CB -1.076 30.699 31.823 -0.079 0.000 0.658 121 V HN 0.847 nan 8.190 nan 0.000 0.452 122 H N 0.321 119.090 119.070 -0.501 0.000 2.319 122 H HA -0.231 4.332 4.556 0.012 0.000 0.297 122 H C 2.259 177.486 175.328 -0.170 0.000 1.097 122 H CA 1.560 57.265 56.048 -0.571 0.000 1.285 122 H CB 0.091 29.390 29.762 -0.772 0.000 1.368 122 H HN 0.423 nan 8.280 nan 0.000 0.495 123 A N 0.117 122.889 122.820 -0.080 0.000 1.883 123 A HA -0.185 4.142 4.320 0.012 0.000 0.217 123 A C 2.625 180.217 177.584 0.013 0.000 1.186 123 A CA 1.876 53.869 52.037 -0.075 0.000 0.624 123 A CB -0.866 18.079 19.000 -0.092 0.000 0.822 123 A HN 0.500 nan 8.150 nan 0.000 0.444 124 S N -0.231 115.478 115.700 0.016 0.000 2.356 124 S HA -0.087 4.391 4.470 0.012 0.000 0.223 124 S C 1.841 176.510 174.600 0.116 0.000 1.032 124 S CA 1.445 59.672 58.200 0.045 0.000 1.005 124 S CB -0.460 62.748 63.200 0.013 0.000 0.867 124 S HN 0.489 nan 8.310 nan 0.000 0.449 125 L N 1.031 122.339 121.223 0.142 0.000 2.083 125 L HA -0.167 4.181 4.340 0.012 0.000 0.209 125 L C 2.349 179.381 176.870 0.270 0.000 1.083 125 L CA 1.462 56.448 54.840 0.243 0.000 0.752 125 L CB -0.516 41.706 42.059 0.271 0.000 0.899 125 L HN 0.300 nan 8.230 nan 0.000 0.433 126 D N 0.048 120.582 120.400 0.223 0.000 2.117 126 D HA -0.190 4.457 4.640 0.012 0.000 0.198 126 D C 2.172 178.542 176.300 0.117 0.000 0.982 126 D CA 1.287 55.398 54.000 0.185 0.000 0.828 126 D CB 0.182 41.090 40.800 0.181 0.000 0.967 126 D HN 0.085 nan 8.370 nan 0.000 0.464 127 K N -0.897 119.566 120.400 0.105 0.000 2.097 127 K HA -0.106 4.222 4.320 0.012 0.000 0.205 127 K C 1.957 178.612 176.600 0.092 0.000 1.050 127 K CA 0.798 57.128 56.287 0.072 0.000 0.938 127 K CB -0.272 32.266 32.500 0.063 0.000 0.718 127 K HN 0.203 nan 8.250 nan 0.000 0.442 128 F N 1.842 121.789 119.950 -0.004 0.000 2.075 128 F HA -0.143 4.391 4.527 0.011 0.000 0.297 128 F C 1.690 177.467 175.800 -0.038 0.000 1.113 128 F CA 1.312 59.296 58.000 -0.027 0.000 1.218 128 F CB -0.352 38.632 39.000 -0.027 0.000 0.984 128 F HN -0.131 nan 8.300 nan 0.000 0.472 129 L N 0.078 121.189 121.223 -0.187 0.000 2.083 129 L HA -0.195 4.152 4.340 0.012 0.000 0.209 129 L C 2.783 179.520 176.870 -0.222 0.000 1.083 129 L CA 1.121 55.797 54.840 -0.273 0.000 0.752 129 L CB -1.220 40.824 42.059 -0.024 0.000 0.899 129 L HN 0.290 nan 8.230 nan 0.000 0.433 130 A N -0.449 122.297 122.820 -0.124 0.000 1.902 130 A HA -0.180 4.147 4.320 0.012 0.000 0.217 130 A C 2.507 179.984 177.584 -0.179 0.000 1.181 130 A CA 2.034 54.002 52.037 -0.115 0.000 0.623 130 A CB -0.557 18.408 19.000 -0.058 0.000 0.818 130 A HN 0.399 nan 8.150 nan 0.000 0.443 131 S N -0.230 115.353 115.700 -0.194 0.000 2.368 131 S HA -0.127 4.350 4.470 0.012 0.000 0.225 131 S C 1.856 176.288 174.600 -0.281 0.000 1.030 131 S CA 1.369 59.450 58.200 -0.199 0.000 0.999 131 S CB -0.585 62.527 63.200 -0.147 0.000 0.844 131 S HN 0.325 nan 8.310 nan 0.000 0.459 132 V N 1.976 121.639 119.914 -0.418 0.000 2.332 132 V HA -0.189 3.939 4.120 0.012 0.000 0.248 132 V C 2.482 178.364 176.094 -0.354 0.000 1.055 132 V CA 1.959 64.009 62.300 -0.417 0.000 1.038 132 V CB -0.952 30.529 31.823 -0.570 0.000 0.651 132 V HN 0.440 nan 8.190 nan 0.000 0.450 133 S N -0.539 114.959 115.700 -0.337 0.000 2.356 133 S HA -0.207 4.270 4.470 0.012 0.000 0.223 133 S C 2.095 176.376 174.600 -0.533 0.000 1.032 133 S CA 1.950 59.882 58.200 -0.446 0.000 1.005 133 S CB -0.443 62.590 63.200 -0.277 0.000 0.867 133 S HN 0.674 nan 8.310 nan 0.000 0.449 134 T N 2.233 116.572 114.554 -0.359 0.000 2.684 134 T HA -0.083 4.274 4.350 0.012 0.000 0.267 134 T C 1.946 176.461 174.700 -0.307 0.000 1.036 134 T CA 1.337 63.250 62.100 -0.312 0.000 1.148 134 T CB -0.488 68.256 68.868 -0.208 0.000 0.863 134 T HN 0.172 nan 8.240 nan 0.000 0.436 135 V N 1.540 121.294 119.914 -0.267 0.000 2.332 135 V HA -0.134 3.993 4.120 0.012 0.000 0.248 135 V C 2.426 178.370 176.094 -0.249 0.000 1.055 135 V CA 1.531 63.702 62.300 -0.215 0.000 1.038 135 V CB -0.628 31.088 31.823 -0.178 0.000 0.651 135 V HN 0.468 nan 8.190 nan 0.000 0.450 136 L N 0.460 121.466 121.223 -0.363 0.000 2.376 136 L HA -0.071 4.277 4.340 0.012 0.000 0.219 136 L C 2.096 178.717 176.870 -0.415 0.000 1.133 136 L CA 1.702 56.313 54.840 -0.383 0.000 0.816 136 L CB -0.608 41.132 42.059 -0.531 0.000 0.933 136 L HN 0.598 nan 8.230 nan 0.000 0.449 137 T N -5.759 108.434 114.554 -0.601 0.000 3.085 137 T HA 0.042 4.399 4.350 0.012 0.000 0.264 137 T C 1.627 176.061 174.700 -0.443 0.000 1.019 137 T CA 0.362 61.967 62.100 -0.826 0.000 0.910 137 T CB 0.211 68.392 68.868 -1.145 0.000 1.059 137 T HN 0.254 nan 8.240 nan 0.000 0.542 138 S N 1.761 117.321 115.700 -0.233 0.000 2.481 138 S HA 0.058 4.536 4.470 0.012 0.000 0.231 138 S C 1.387 175.975 174.600 -0.021 0.000 0.996 138 S CA 0.142 58.268 58.200 -0.124 0.000 0.942 138 S CB -0.439 62.696 63.200 -0.109 0.000 0.768 138 S HN 0.558 nan 8.310 nan 0.000 0.520 139 K N -0.355 120.069 120.400 0.040 0.000 2.514 139 K HA 0.276 4.604 4.320 0.012 0.000 0.207 139 K C 0.172 176.836 176.600 0.108 0.000 1.035 139 K CA -0.322 55.999 56.287 0.056 0.000 1.113 139 K CB 0.042 32.538 32.500 -0.007 0.000 0.846 139 K HN 0.187 nan 8.250 nan 0.000 0.491 140 Y N 2.044 122.289 120.300 -0.092 0.000 2.181 140 Y HA -0.192 4.364 4.550 0.010 0.000 0.288 140 Y C 1.080 176.981 175.900 0.002 0.000 1.146 140 Y CA 1.031 59.096 58.100 -0.060 0.000 1.164 140 Y CB 0.077 38.510 38.460 -0.045 0.000 0.982 140 Y HN 0.171 nan 8.280 nan 0.000 0.515 141 R N 0.000 120.590 120.500 0.151 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.159 56.100 0.098 0.000 0.921 141 R CB 0.000 30.353 30.300 0.088 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535