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 1y31_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 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.845 124.087 121.223 0.032 0.000 2.290 2 L HA 0.591 4.930 4.340 -0.002 0.000 0.284 2 L C 0.854 177.738 176.870 0.025 0.000 1.078 2 L CA 0.030 54.895 54.840 0.042 0.000 0.815 2 L CB 1.668 43.770 42.059 0.073 0.000 1.162 2 L HN 0.980 nan 8.230 nan 0.000 0.435 3 S N 2.953 118.663 115.700 0.017 0.000 2.652 3 S HA 0.384 4.853 4.470 -0.002 0.000 0.270 3 S C -1.921 172.682 174.600 0.004 0.000 1.243 3 S CA -1.229 56.976 58.200 0.008 0.000 0.999 3 S CB 1.458 64.660 63.200 0.005 0.000 0.973 3 S HN 0.363 nan 8.310 nan 0.000 0.544 4 P HA -0.105 nan 4.420 nan 0.000 0.215 4 P C 1.688 178.984 177.300 -0.007 0.000 1.157 4 P CA 2.170 65.268 63.100 -0.003 0.000 0.874 4 P CB -0.322 31.377 31.700 -0.003 0.000 0.790 5 A N 0.027 122.843 122.820 -0.006 0.000 1.873 5 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 5 A C 2.110 179.687 177.584 -0.011 0.000 1.193 5 A CA 2.451 54.483 52.037 -0.009 0.000 0.629 5 A CB -1.627 17.369 19.000 -0.007 0.000 0.826 5 A HN 0.120 nan 8.150 nan 0.000 0.447 6 D N -0.473 119.924 120.400 -0.006 0.000 2.092 6 D HA -0.154 4.485 4.640 -0.002 0.000 0.193 6 D C 1.965 178.248 176.300 -0.028 0.000 0.994 6 D CA 1.724 55.721 54.000 -0.004 0.000 0.828 6 D CB -0.323 40.488 40.800 0.018 0.000 0.963 6 D HN 0.478 nan 8.370 nan 0.000 0.450 7 K N -0.087 120.298 120.400 -0.025 0.000 2.063 7 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 7 K C 2.207 178.772 176.600 -0.058 0.000 1.048 7 K CA 1.426 57.684 56.287 -0.048 0.000 0.928 7 K CB -0.226 32.258 32.500 -0.026 0.000 0.713 7 K HN 0.036 nan 8.250 nan 0.000 0.442 8 T N 0.580 115.113 114.554 -0.034 0.000 2.746 8 T HA -0.106 4.242 4.350 -0.002 0.000 0.267 8 T C 1.418 176.102 174.700 -0.027 0.000 1.039 8 T CA 1.512 63.596 62.100 -0.027 0.000 1.142 8 T CB -0.355 68.503 68.868 -0.016 0.000 0.866 8 T HN 0.340 nan 8.240 nan 0.000 0.444 9 N N 0.338 119.020 118.700 -0.029 0.000 2.084 9 N HA -0.089 4.650 4.740 -0.002 0.000 0.190 9 N C 1.841 177.336 175.510 -0.025 0.000 1.030 9 N CA 0.918 53.955 53.050 -0.021 0.000 0.849 9 N CB -0.172 38.303 38.487 -0.019 0.000 1.012 9 N HN 0.110 nan 8.380 nan 0.000 0.423 10 V N 1.784 121.647 119.914 -0.084 0.000 2.358 10 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 10 V C 2.105 178.141 176.094 -0.096 0.000 1.047 10 V CA 1.486 63.682 62.300 -0.173 0.000 1.035 10 V CB -0.315 31.229 31.823 -0.466 0.000 0.658 10 V HN 0.274 nan 8.190 nan 0.000 0.452 11 K N 0.107 120.459 120.400 -0.080 0.000 2.097 11 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 11 K C 2.267 178.897 176.600 0.051 0.000 1.050 11 K CA 1.428 57.708 56.287 -0.011 0.000 0.938 11 K CB -0.354 32.128 32.500 -0.029 0.000 0.718 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.779 124.617 122.820 0.029 0.000 1.841 12 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 12 A C 2.453 180.075 177.584 0.063 0.000 1.195 12 A CA 1.860 53.919 52.037 0.037 0.000 0.611 12 A CB -0.755 18.257 19.000 0.020 0.000 0.835 12 A HN 0.298 nan 8.150 nan 0.000 0.443 13 A N -1.733 121.137 122.820 0.084 0.000 1.902 13 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 13 A C 2.153 179.818 177.584 0.136 0.000 1.181 13 A CA 1.403 53.511 52.037 0.118 0.000 0.623 13 A CB -0.909 18.184 19.000 0.155 0.000 0.818 13 A HN 0.826 nan 8.150 nan 0.000 0.443 14 W N 0.803 122.101 121.300 -0.003 0.000 2.402 14 W HA -0.109 4.551 4.660 -0.001 0.000 0.286 14 W C 2.084 178.610 176.519 0.012 0.000 1.221 14 W CA 1.334 58.683 57.345 0.006 0.000 1.257 14 W CB -0.420 29.011 29.460 -0.048 0.000 1.120 14 W HN 0.404 nan 8.180 nan 0.000 0.551 15 G N 1.285 110.150 108.800 0.109 0.000 2.491 15 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 15 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 15 G C 1.569 176.448 174.900 -0.035 0.000 1.180 15 G CA 1.054 46.178 45.100 0.039 0.000 0.774 15 G HN 0.062 nan 8.290 nan 0.000 0.562 16 K N 0.423 120.807 120.400 -0.026 0.000 2.147 16 K HA -0.004 4.315 4.320 -0.002 0.000 0.205 16 K C 2.582 179.140 176.600 -0.070 0.000 1.049 16 K CA 0.624 56.897 56.287 -0.024 0.000 0.936 16 K CB -0.892 31.616 32.500 0.013 0.000 0.722 16 K HN 0.314 nan 8.250 nan 0.000 0.446 17 V N 0.710 120.503 119.914 -0.202 0.000 2.287 17 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 17 V C 1.853 177.759 176.094 -0.313 0.000 1.053 17 V CA 1.837 63.928 62.300 -0.348 0.000 1.027 17 V CB -1.311 30.015 31.823 -0.828 0.000 0.646 17 V HN 0.595 nan 8.190 nan 0.000 0.447 18 G N 0.107 108.735 108.800 -0.286 0.000 2.634 18 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.309 18 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.309 18 G C 1.018 175.764 174.900 -0.256 0.000 1.265 18 G CA 0.666 45.654 45.100 -0.186 0.000 0.998 18 G HN 1.258 nan 8.290 nan 0.000 0.551 19 A N -0.917 121.733 122.820 -0.282 0.000 2.239 19 A HA 0.207 4.526 4.320 -0.002 0.000 0.209 19 A C 1.654 178.882 177.584 -0.594 0.000 1.171 19 A CA 1.853 53.662 52.037 -0.380 0.000 0.768 19 A CB -0.444 18.325 19.000 -0.387 0.000 0.790 19 A HN 0.696 nan 8.150 nan 0.000 0.478 20 H N -1.366 117.404 119.070 -0.501 0.000 2.551 20 H HA 0.279 4.834 4.556 -0.002 0.000 0.271 20 H C 2.294 177.048 175.328 -0.958 0.000 0.984 20 H CA 0.596 56.157 56.048 -0.810 0.000 1.164 20 H CB 0.034 28.998 29.762 -1.330 0.000 1.437 20 H HN 0.541 nan 8.280 nan 0.000 0.550 21 A N 1.311 123.787 122.820 -0.574 0.000 1.884 21 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 21 A C 2.747 180.234 177.584 -0.162 0.000 1.197 21 A CA 2.026 53.846 52.037 -0.362 0.000 0.637 21 A CB -1.318 17.575 19.000 -0.178 0.000 0.827 21 A HN 0.459 nan 8.150 nan 0.000 0.450 22 G N -0.230 108.487 108.800 -0.139 0.000 2.529 22 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.219 22 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.219 22 G C 1.511 176.381 174.900 -0.050 0.000 1.177 22 G CA 1.453 46.513 45.100 -0.067 0.000 0.773 22 G HN 0.818 nan 8.290 nan 0.000 0.573 23 E N -0.544 119.596 120.200 -0.099 0.000 2.150 23 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 23 E C 2.103 178.756 176.600 0.089 0.000 0.985 23 E CA 0.723 57.112 56.400 -0.018 0.000 0.814 23 E CB -0.476 29.213 29.700 -0.019 0.000 0.752 23 E HN 0.741 nan 8.360 nan 0.000 0.466 24 Y N 0.225 120.448 120.300 -0.127 0.000 2.314 24 Y HA -0.000 4.549 4.550 -0.002 0.000 0.293 24 Y C 2.630 178.491 175.900 -0.065 0.000 1.129 24 Y CA 0.096 58.097 58.100 -0.164 0.000 1.201 24 Y CB -0.022 38.286 38.460 -0.255 0.000 0.999 24 Y HN 0.240 nan 8.280 nan 0.000 0.541 25 G N 0.196 109.070 108.800 0.122 0.000 2.402 25 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 25 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 25 G C 1.839 176.764 174.900 0.041 0.000 1.162 25 G CA 0.880 46.031 45.100 0.086 0.000 0.777 25 G HN 0.418 nan 8.290 nan 0.000 0.539 26 A N 0.657 123.501 122.820 0.039 0.000 1.902 26 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 26 A C 2.155 179.745 177.584 0.010 0.000 1.181 26 A CA 2.003 54.056 52.037 0.027 0.000 0.623 26 A CB -0.447 18.566 19.000 0.023 0.000 0.818 26 A HN 0.475 nan 8.150 nan 0.000 0.443 27 E N -0.098 120.119 120.200 0.027 0.000 2.072 27 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 27 E C 2.146 178.735 176.600 -0.018 0.000 0.985 27 E CA 0.950 57.362 56.400 0.020 0.000 0.801 27 E CB -0.252 29.481 29.700 0.056 0.000 0.750 27 E HN 0.516 nan 8.360 nan 0.000 0.452 28 A N 1.251 124.057 122.820 -0.023 0.000 1.908 28 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 28 A C 2.213 179.721 177.584 -0.127 0.000 1.181 28 A CA 1.225 53.231 52.037 -0.052 0.000 0.627 28 A CB -0.686 18.302 19.000 -0.019 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.445 29 L N -1.094 120.024 121.223 -0.177 0.000 1.994 29 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 29 L C 2.709 179.259 176.870 -0.534 0.000 1.071 29 L CA 1.993 56.566 54.840 -0.445 0.000 0.745 29 L CB -0.573 41.291 42.059 -0.324 0.000 0.892 29 L HN 0.564 nan 8.230 nan 0.000 0.431 30 E N 0.164 120.258 120.200 -0.176 0.000 2.085 30 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 30 E C 2.356 178.957 176.600 0.001 0.000 0.994 30 E CA 1.177 57.583 56.400 0.011 0.000 0.801 30 E CB 0.109 29.849 29.700 0.068 0.000 0.743 30 E HN 0.324 nan 8.360 nan 0.000 0.453 31 R N -0.062 120.412 120.500 -0.043 0.000 2.081 31 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 31 R C 2.546 178.839 176.300 -0.011 0.000 1.131 31 R CA 1.693 57.778 56.100 -0.025 0.000 0.960 31 R CB -0.348 29.929 30.300 -0.038 0.000 0.856 31 R HN 0.335 nan 8.270 nan 0.000 0.436 32 M N 0.115 119.684 119.600 -0.051 0.000 2.117 32 M HA -0.174 4.305 4.480 -0.002 0.000 0.262 32 M C 1.377 177.757 176.300 0.133 0.000 1.065 32 M CA 1.742 57.080 55.300 0.063 0.000 1.114 32 M CB -0.031 32.494 32.600 -0.125 0.000 1.361 32 M HN 0.012 nan 8.290 nan 0.000 0.408 33 F N 0.793 120.793 119.950 0.083 0.000 2.102 33 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 33 F C 2.161 177.985 175.800 0.040 0.000 1.105 33 F CA 1.283 59.318 58.000 0.058 0.000 1.239 33 F CB -1.222 37.784 39.000 0.010 0.000 0.991 33 F HN 0.155 nan 8.300 nan 0.000 0.474 34 L N -1.192 120.138 121.223 0.178 0.000 2.109 34 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 34 L C 2.248 179.089 176.870 -0.047 0.000 1.086 34 L CA 1.431 56.308 54.840 0.063 0.000 0.760 34 L CB -0.817 41.265 42.059 0.038 0.000 0.910 34 L HN 0.080 nan 8.230 nan 0.000 0.437 35 S N -1.008 114.590 115.700 -0.170 0.000 2.458 35 S HA 0.093 4.562 4.470 -0.002 0.000 0.223 35 S C 0.364 174.537 174.600 -0.711 0.000 1.019 35 S CA 0.464 58.346 58.200 -0.530 0.000 0.937 35 S CB 0.108 62.816 63.200 -0.820 0.000 0.788 35 S HN 0.222 nan 8.310 nan 0.000 0.511 36 F N 0.720 120.733 119.950 0.105 0.000 2.769 36 F HA 0.394 4.920 4.527 -0.001 0.000 0.358 36 F C -2.510 173.384 175.800 0.157 0.000 1.285 36 F CA -2.093 55.974 58.000 0.112 0.000 1.199 36 F CB 1.264 40.325 39.000 0.102 0.000 1.558 36 F HN -0.092 nan 8.300 nan 0.000 0.583 37 P HA -0.158 nan 4.420 nan 0.000 0.223 37 P C 1.804 179.223 177.300 0.199 0.000 1.144 37 P CA 1.480 64.699 63.100 0.197 0.000 0.783 37 P CB -0.055 31.713 31.700 0.113 0.000 0.771 38 T N -3.864 110.821 114.554 0.218 0.000 2.962 38 T HA -0.134 4.215 4.350 -0.002 0.000 0.270 38 T C 1.697 176.549 174.700 0.253 0.000 1.088 38 T CA 1.799 64.012 62.100 0.188 0.000 1.127 38 T CB -1.678 67.290 68.868 0.165 0.000 0.883 38 T HN 0.215 nan 8.240 nan 0.000 0.493 39 T N -0.503 114.265 114.554 0.357 0.000 3.035 39 T HA 0.107 4.456 4.350 -0.002 0.000 0.268 39 T C 1.843 176.908 174.700 0.609 0.000 1.109 39 T CA 0.535 62.934 62.100 0.498 0.000 1.119 39 T CB -0.414 68.709 68.868 0.425 0.000 0.900 39 T HN 0.399 nan 8.240 nan 0.000 0.503 40 K N 1.216 121.851 120.400 0.390 0.000 2.211 40 K HA -0.082 4.237 4.320 -0.002 0.000 0.203 40 K C 2.667 179.332 176.600 0.107 0.000 1.050 40 K CA 1.630 58.009 56.287 0.153 0.000 0.945 40 K CB -0.484 32.010 32.500 -0.010 0.000 0.732 40 K HN 0.689 nan 8.250 nan 0.000 0.451 41 T N -1.698 112.877 114.554 0.036 0.000 2.946 41 T HA -0.178 4.171 4.350 -0.002 0.000 0.271 41 T C 1.508 176.013 174.700 -0.324 0.000 1.104 41 T CA 1.056 63.054 62.100 -0.171 0.000 1.114 41 T CB -0.331 68.378 68.868 -0.264 0.000 0.867 41 T HN 0.195 nan 8.240 nan 0.000 0.513 42 Y N -0.111 120.177 120.300 -0.020 0.000 2.511 42 Y HA 0.414 4.964 4.550 -0.001 0.000 0.279 42 Y C 0.491 176.090 175.900 -0.501 0.000 1.157 42 Y CA -0.683 57.246 58.100 -0.285 0.000 1.300 42 Y CB 0.169 38.372 38.460 -0.428 0.000 1.052 42 Y HN 0.255 nan 8.280 nan 0.000 0.529 43 F N 0.474 120.399 119.950 -0.042 0.000 2.679 43 F HA 0.337 4.863 4.527 -0.002 0.000 0.354 43 F C -1.770 173.968 175.800 -0.103 0.000 1.423 43 F CA -2.231 55.613 58.000 -0.260 0.000 1.141 43 F CB 0.593 39.181 39.000 -0.686 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.195 nan 4.420 nan 0.000 0.221 44 P C 1.189 178.623 177.300 0.224 0.000 1.150 44 P CA 1.620 64.808 63.100 0.146 0.000 0.800 44 P CB -0.098 31.642 31.700 0.067 0.000 0.787 45 H N -2.802 116.336 119.070 0.113 0.000 2.539 45 H HA 0.187 4.742 4.556 -0.002 0.000 0.267 45 H C 0.203 175.750 175.328 0.364 0.000 0.982 45 H CA -0.550 55.616 56.048 0.196 0.000 1.146 45 H CB -0.938 28.942 29.762 0.197 0.000 1.382 45 H HN 0.019 nan 8.280 nan 0.000 0.577 46 F N 1.863 121.655 119.950 -0.263 0.000 2.399 46 F HA 0.240 4.766 4.527 -0.002 0.000 0.328 46 F C 0.402 176.125 175.800 -0.129 0.000 1.084 46 F CA -1.839 56.024 58.000 -0.228 0.000 1.053 46 F CB 1.258 40.106 39.000 -0.254 0.000 1.209 46 F HN -0.025 nan 8.300 nan 0.000 0.502 47 D N 2.481 122.896 120.400 0.026 0.000 2.365 47 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 47 D C 0.124 176.427 176.300 0.006 0.000 1.190 47 D CA 0.127 54.122 54.000 -0.008 0.000 0.867 47 D CB 0.266 41.037 40.800 -0.049 0.000 1.050 47 D HN 0.455 nan 8.370 nan 0.000 0.491 48 L N 2.764 123.976 121.223 -0.019 0.000 2.728 48 L HA 0.142 4.481 4.340 -0.002 0.000 0.235 48 L C 0.906 177.781 176.870 0.009 0.000 1.197 48 L CA -0.397 54.411 54.840 -0.053 0.000 0.992 48 L CB -0.515 41.380 42.059 -0.273 0.000 1.263 48 L HN 0.295 nan 8.230 nan 0.000 0.484 49 S N -2.093 113.619 115.700 0.020 0.000 2.593 49 S HA 0.060 4.529 4.470 -0.002 0.000 0.269 49 S C 0.049 174.697 174.600 0.079 0.000 1.334 49 S CA -0.531 57.702 58.200 0.054 0.000 1.015 49 S CB 0.571 63.798 63.200 0.045 0.000 0.912 49 S HN 0.350 nan 8.310 nan 0.000 0.541 50 H N 0.761 119.848 119.070 0.029 0.000 3.145 50 H HA 0.366 4.921 4.556 -0.002 0.000 0.288 50 H C 1.525 176.869 175.328 0.027 0.000 0.969 50 H CA 1.546 57.615 56.048 0.035 0.000 1.444 50 H CB -0.614 29.164 29.762 0.027 0.000 1.500 50 H HN 1.202 nan 8.280 nan 0.000 0.552 51 G N 3.356 111.957 108.800 -0.331 0.000 2.132 51 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.234 51 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.234 51 G C 0.369 175.218 174.900 -0.084 0.000 0.989 51 G CA 0.271 45.242 45.100 -0.216 0.000 0.676 51 G HN 0.884 nan 8.290 nan 0.000 0.522 52 S N 0.023 115.688 115.700 -0.059 0.000 2.537 52 S HA 0.541 5.010 4.470 -0.002 0.000 0.286 52 S C 1.818 176.384 174.600 -0.058 0.000 1.299 52 S CA 0.769 58.942 58.200 -0.044 0.000 1.067 52 S CB 0.976 64.160 63.200 -0.028 0.000 0.864 52 S HN 1.653 nan 8.310 nan 0.000 0.494 53 A N 4.315 127.093 122.820 -0.069 0.000 2.066 53 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 53 A C 2.111 179.632 177.584 -0.104 0.000 1.157 53 A CA 1.191 53.187 52.037 -0.069 0.000 0.670 53 A CB -0.533 18.431 19.000 -0.060 0.000 0.804 53 A HN 0.931 nan 8.150 nan 0.000 0.453 54 Q N -0.543 119.144 119.800 -0.189 0.000 2.084 54 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 54 Q C 2.034 177.898 176.000 -0.227 0.000 0.978 54 Q CA 1.782 57.342 55.803 -0.406 0.000 0.844 54 Q CB -0.187 28.040 28.738 -0.852 0.000 0.898 54 Q HN 0.489 nan 8.270 nan 0.000 0.426 55 V N 0.994 120.884 119.914 -0.041 0.000 2.358 55 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 55 V C 2.124 178.290 176.094 0.120 0.000 1.047 55 V CA 1.472 63.868 62.300 0.161 0.000 1.035 55 V CB -0.435 31.490 31.823 0.170 0.000 0.658 55 V HN 0.256 nan 8.190 nan 0.000 0.452 56 K N 0.691 121.113 120.400 0.036 0.000 2.057 56 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 56 K C 2.281 178.904 176.600 0.039 0.000 1.049 56 K CA 1.640 57.939 56.287 0.021 0.000 0.931 56 K CB -1.020 31.473 32.500 -0.011 0.000 0.714 56 K HN 0.539 nan 8.250 nan 0.000 0.440 57 G N 0.305 109.128 108.800 0.037 0.000 2.418 57 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.217 57 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.217 57 G C 1.531 176.508 174.900 0.129 0.000 1.158 57 G CA 1.254 46.388 45.100 0.056 0.000 0.771 57 G HN 0.390 nan 8.290 nan 0.000 0.545 58 H N 0.529 119.668 119.070 0.115 0.000 2.363 58 H HA 0.077 4.631 4.556 -0.002 0.000 0.301 58 H C 2.724 178.145 175.328 0.155 0.000 1.074 58 H CA 1.646 57.825 56.048 0.220 0.000 1.354 58 H CB -0.522 29.503 29.762 0.438 0.000 1.397 58 H HN 0.227 nan 8.280 nan 0.000 0.516 59 G N 0.591 109.442 108.800 0.085 0.000 2.440 59 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.218 59 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.218 59 G C 1.720 176.616 174.900 -0.008 0.000 1.154 59 G CA 0.873 45.982 45.100 0.015 0.000 0.767 59 G HN 0.396 nan 8.290 nan 0.000 0.552 60 K N 0.675 121.078 120.400 0.005 0.000 2.057 60 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 60 K C 2.528 179.133 176.600 0.009 0.000 1.049 60 K CA 1.289 57.582 56.287 0.010 0.000 0.931 60 K CB -0.150 32.356 32.500 0.012 0.000 0.714 60 K HN 0.266 nan 8.250 nan 0.000 0.440 61 K N 0.222 120.610 120.400 -0.020 0.000 2.097 61 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 61 K C 2.068 178.648 176.600 -0.033 0.000 1.050 61 K CA 1.180 57.459 56.287 -0.014 0.000 0.938 61 K CB -0.116 32.390 32.500 0.010 0.000 0.718 61 K HN -0.006 nan 8.250 nan 0.000 0.442 62 V N 1.826 121.673 119.914 -0.111 0.000 2.358 62 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 62 V C 2.500 178.627 176.094 0.055 0.000 1.047 62 V CA 2.013 64.284 62.300 -0.048 0.000 1.035 62 V CB -0.673 31.099 31.823 -0.085 0.000 0.658 62 V HN 0.357 nan 8.190 nan 0.000 0.452 63 A N -0.134 122.745 122.820 0.098 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 63 A C 1.966 179.684 177.584 0.223 0.000 1.181 63 A CA 2.035 54.212 52.037 0.232 0.000 0.623 63 A CB -0.639 18.479 19.000 0.196 0.000 0.818 63 A HN 0.526 nan 8.150 nan 0.000 0.443 64 D N -0.017 120.461 120.400 0.129 0.000 2.178 64 D HA -0.025 4.614 4.640 -0.002 0.000 0.201 64 D C 2.155 178.509 176.300 0.091 0.000 0.980 64 D CA 1.416 55.484 54.000 0.114 0.000 0.842 64 D CB -0.304 40.542 40.800 0.078 0.000 0.948 64 D HN 0.437 nan 8.370 nan 0.000 0.472 65 A N 0.312 123.172 122.820 0.067 0.000 1.897 65 A HA -0.052 4.267 4.320 -0.002 0.000 0.215 65 A C 2.330 179.909 177.584 -0.007 0.000 1.181 65 A CA 0.636 52.697 52.037 0.039 0.000 0.620 65 A CB -0.621 18.404 19.000 0.042 0.000 0.821 65 A HN 0.184 nan 8.150 nan 0.000 0.443 66 L N -0.616 120.585 121.223 -0.037 0.000 2.046 66 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 66 L C 2.763 179.422 176.870 -0.353 0.000 1.077 66 L CA 1.810 56.520 54.840 -0.217 0.000 0.747 66 L CB -1.055 40.827 42.059 -0.296 0.000 0.896 66 L HN 0.335 nan 8.230 nan 0.000 0.432 67 T N -0.662 113.801 114.554 -0.151 0.000 2.759 67 T HA -0.222 4.127 4.350 -0.002 0.000 0.269 67 T C 1.658 176.347 174.700 -0.018 0.000 1.042 67 T CA 1.898 63.991 62.100 -0.011 0.000 1.140 67 T CB -0.355 68.717 68.868 0.340 0.000 0.864 67 T HN 0.306 nan 8.240 nan 0.000 0.455 68 N N 0.951 119.669 118.700 0.030 0.000 2.270 68 N HA 0.039 4.778 4.740 -0.002 0.000 0.181 68 N C 1.859 177.435 175.510 0.111 0.000 1.016 68 N CA 1.073 54.180 53.050 0.094 0.000 0.870 68 N CB -0.303 38.251 38.487 0.112 0.000 0.979 68 N HN 0.348 nan 8.380 nan 0.000 0.431 69 A N -0.246 122.602 122.820 0.048 0.000 1.969 69 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 69 A C 2.244 179.897 177.584 0.116 0.000 1.169 69 A CA 1.223 53.318 52.037 0.097 0.000 0.635 69 A CB -0.638 18.390 19.000 0.047 0.000 0.810 69 A HN 0.171 nan 8.150 nan 0.000 0.445 70 V N -0.137 119.766 119.914 -0.018 0.000 2.358 70 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 70 V C 2.986 179.018 176.094 -0.103 0.000 1.047 70 V CA 1.778 63.985 62.300 -0.155 0.000 1.035 70 V CB -1.202 30.389 31.823 -0.386 0.000 0.658 70 V HN 0.577 nan 8.190 nan 0.000 0.452 71 A N -1.419 121.338 122.820 -0.105 0.000 2.070 71 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 71 A C 1.649 178.977 177.584 -0.425 0.000 1.159 71 A CA 1.324 53.221 52.037 -0.233 0.000 0.656 71 A CB -0.459 18.404 19.000 -0.229 0.000 0.800 71 A HN 0.701 nan 8.150 nan 0.000 0.453 72 H N -1.450 117.625 119.070 0.007 0.000 2.505 72 H HA 0.194 4.749 4.556 -0.002 0.000 0.260 72 H C 1.302 176.643 175.328 0.022 0.000 1.168 72 H CA 0.054 56.110 56.048 0.012 0.000 0.945 72 H CB 0.288 30.057 29.762 0.012 0.000 1.800 72 H HN 0.202 nan 8.280 nan 0.000 0.586 73 V N 0.732 120.687 119.914 0.068 0.000 2.527 73 V HA -0.231 3.888 4.120 -0.002 0.000 0.255 73 V C 1.232 177.371 176.094 0.074 0.000 1.081 73 V CA 2.097 64.443 62.300 0.077 0.000 1.092 73 V CB 0.047 31.877 31.823 0.011 0.000 0.673 73 V HN 0.457 nan 8.190 nan 0.000 0.470 74 D N -0.893 119.546 120.400 0.065 0.000 2.339 74 D HA 0.062 4.701 4.640 -0.002 0.000 0.217 74 D C 0.425 176.761 176.300 0.060 0.000 1.050 74 D CA 0.586 54.618 54.000 0.054 0.000 0.856 74 D CB 0.464 41.288 40.800 0.040 0.000 0.922 74 D HN 0.560 nan 8.370 nan 0.000 0.518 75 D N -0.238 120.210 120.400 0.080 0.000 3.279 75 D HA 0.106 4.745 4.640 -0.002 0.000 0.336 75 D C 1.431 177.752 176.300 0.036 0.000 1.512 75 D CA -0.073 53.958 54.000 0.051 0.000 0.754 75 D CB 0.045 40.880 40.800 0.057 0.000 1.278 75 D HN -0.191 nan 8.370 nan 0.000 0.553 76 M N -0.006 119.619 119.600 0.043 0.000 2.108 76 M HA -0.036 4.442 4.480 -0.002 0.000 0.261 76 M C -0.838 175.452 176.300 -0.018 0.000 1.066 76 M CA 1.800 57.114 55.300 0.022 0.000 1.107 76 M CB -1.153 31.457 32.600 0.016 0.000 1.356 76 M HN 0.108 nan 8.290 nan 0.000 0.406 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 0.824 178.105 177.300 -0.032 0.000 1.153 77 P CA 1.257 64.337 63.100 -0.033 0.000 0.858 77 P CB -0.168 31.516 31.700 -0.028 0.000 0.789 78 N N -0.726 117.954 118.700 -0.034 0.000 2.220 78 N HA -0.026 4.713 4.740 -0.002 0.000 0.182 78 N C 1.789 177.254 175.510 -0.075 0.000 1.023 78 N CA 1.307 54.329 53.050 -0.048 0.000 0.856 78 N CB -0.944 37.515 38.487 -0.046 0.000 0.997 78 N HN 0.013 nan 8.380 nan 0.000 0.429 79 A N 1.226 123.986 122.820 -0.101 0.000 1.978 79 A HA -0.054 4.265 4.320 -0.002 0.000 0.220 79 A C 1.992 179.540 177.584 -0.060 0.000 1.170 79 A CA 1.085 53.038 52.037 -0.140 0.000 0.636 79 A CB -0.468 18.468 19.000 -0.106 0.000 0.810 79 A HN 0.234 nan 8.150 nan 0.000 0.448 80 L N -1.281 119.920 121.223 -0.037 0.000 2.728 80 L HA 0.095 4.434 4.340 -0.002 0.000 0.238 80 L C 2.202 179.067 176.870 -0.009 0.000 1.143 80 L CA 0.227 55.055 54.840 -0.019 0.000 0.937 80 L CB -0.021 42.016 42.059 -0.036 0.000 1.225 80 L HN 0.353 nan 8.230 nan 0.000 0.507 81 S N 1.103 116.795 115.700 -0.014 0.000 2.390 81 S HA -0.349 4.120 4.470 -0.002 0.000 0.234 81 S C 2.198 176.811 174.600 0.021 0.000 1.063 81 S CA 2.159 60.358 58.200 -0.002 0.000 1.108 81 S CB 0.010 63.207 63.200 -0.005 0.000 0.975 81 S HN 0.584 nan 8.310 nan 0.000 0.442 82 A N 0.332 123.169 122.820 0.027 0.000 1.908 82 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 82 A C 2.076 179.703 177.584 0.072 0.000 1.181 82 A CA 1.643 53.707 52.037 0.045 0.000 0.627 82 A CB -0.670 18.354 19.000 0.040 0.000 0.818 82 A HN 0.492 nan 8.150 nan 0.000 0.445 83 L N -0.673 120.603 121.223 0.088 0.000 2.313 83 L HA 0.026 4.364 4.340 -0.002 0.000 0.214 83 L C 2.598 179.603 176.870 0.226 0.000 1.119 83 L CA 1.900 56.845 54.840 0.175 0.000 0.809 83 L CB -0.460 41.689 42.059 0.150 0.000 0.933 83 L HN 0.371 nan 8.230 nan 0.000 0.449 84 S N -1.142 114.617 115.700 0.098 0.000 2.387 84 S HA -0.144 4.325 4.470 -0.002 0.000 0.226 84 S C 1.678 176.285 174.600 0.012 0.000 1.026 84 S CA 1.169 59.399 58.200 0.050 0.000 0.972 84 S CB -0.164 63.035 63.200 -0.003 0.000 0.814 84 S HN 0.475 nan 8.310 nan 0.000 0.477 85 D N 1.159 121.561 120.400 0.003 0.000 2.077 85 D HA -0.075 4.564 4.640 -0.002 0.000 0.196 85 D C 1.995 178.263 176.300 -0.053 0.000 0.986 85 D CA 1.046 55.028 54.000 -0.029 0.000 0.829 85 D CB -0.613 40.243 40.800 0.094 0.000 0.983 85 D HN 0.344 nan 8.370 nan 0.000 0.453 86 L N 0.465 121.704 121.223 0.026 0.000 2.013 86 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 86 L C 2.152 178.966 176.870 -0.093 0.000 1.073 86 L CA 1.943 56.773 54.840 -0.018 0.000 0.753 86 L CB -0.403 41.650 42.059 -0.011 0.000 0.890 86 L HN 0.094 nan 8.230 nan 0.000 0.432 87 H N -1.066 117.993 119.070 -0.018 0.000 2.395 87 H HA 0.063 4.618 4.556 -0.001 0.000 0.299 87 H C 2.153 177.343 175.328 -0.230 0.000 1.070 87 H CA 1.290 57.354 56.048 0.026 0.000 1.356 87 H CB -0.272 29.634 29.762 0.238 0.000 1.401 87 H HN 0.510 nan 8.280 nan 0.000 0.524 88 A N 0.100 122.731 122.820 -0.315 0.000 1.898 88 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 88 A C 1.576 178.774 177.584 -0.644 0.000 1.181 88 A CA 1.801 53.355 52.037 -0.806 0.000 0.620 88 A CB -0.484 18.081 19.000 -0.725 0.000 0.819 88 A HN 0.570 nan 8.150 nan 0.000 0.442 89 H N -2.231 116.726 119.070 -0.189 0.000 2.516 89 H HA 0.189 4.744 4.556 -0.002 0.000 0.284 89 H C 2.053 177.311 175.328 -0.116 0.000 0.999 89 H CA 1.000 56.968 56.048 -0.134 0.000 1.303 89 H CB 0.414 30.129 29.762 -0.078 0.000 1.452 89 H HN 0.412 nan 8.280 nan 0.000 0.530 90 K N 0.924 121.315 120.400 -0.016 0.000 2.218 90 K HA 0.087 4.406 4.320 -0.002 0.000 0.214 90 K C 1.747 178.298 176.600 -0.081 0.000 1.033 90 K CA 0.204 56.465 56.287 -0.043 0.000 0.949 90 K CB 0.198 32.672 32.500 -0.044 0.000 0.993 90 K HN 0.072 nan 8.250 nan 0.000 0.464 91 L N 0.818 121.968 121.223 -0.122 0.000 2.093 91 L HA 0.025 4.364 4.340 -0.002 0.000 0.208 91 L C 0.797 177.651 176.870 -0.028 0.000 1.085 91 L CA 0.669 55.445 54.840 -0.107 0.000 0.755 91 L CB -0.379 41.551 42.059 -0.215 0.000 0.904 91 L HN 0.288 nan 8.230 nan 0.000 0.435 92 R N -0.197 120.252 120.500 -0.084 0.000 3.405 92 R HA -0.149 4.190 4.340 -0.002 0.000 0.258 92 R C -0.541 175.850 176.300 0.153 0.000 1.030 92 R CA -0.002 56.040 56.100 -0.096 0.000 0.691 92 R CB -1.790 28.464 30.300 -0.076 0.000 1.093 92 R HN 0.085 nan 8.270 nan 0.000 0.448 93 V N 0.932 120.972 119.914 0.209 0.000 2.599 93 V HA -0.048 4.071 4.120 -0.002 0.000 0.300 93 V C 1.219 177.508 176.094 0.326 0.000 1.034 93 V CA 0.136 62.433 62.300 -0.004 0.000 1.115 93 V CB 0.956 32.633 31.823 -0.243 0.000 0.934 93 V HN 0.257 nan 8.190 nan 0.000 0.485 94 D N 6.174 126.706 120.400 0.219 0.000 2.424 94 D HA 0.065 4.704 4.640 -0.002 0.000 0.244 94 D C -1.581 174.845 176.300 0.211 0.000 1.134 94 D CA -1.325 52.830 54.000 0.260 0.000 0.881 94 D CB 1.934 42.874 40.800 0.233 0.000 1.191 94 D HN 0.253 nan 8.370 nan 0.000 0.445 95 P HA -0.181 nan 4.420 nan 0.000 0.217 95 P C 1.530 178.917 177.300 0.145 0.000 1.148 95 P CA 1.037 64.161 63.100 0.039 0.000 0.828 95 P CB 0.026 31.614 31.700 -0.186 0.000 0.783 96 V N -2.456 117.502 119.914 0.073 0.000 2.720 96 V HA -0.236 3.883 4.120 -0.002 0.000 0.256 96 V C 1.451 177.548 176.094 0.004 0.000 1.082 96 V CA 2.109 64.426 62.300 0.029 0.000 1.101 96 V CB -1.889 29.939 31.823 0.010 0.000 0.693 96 V HN 0.037 nan 8.190 nan 0.000 0.479 97 N N 0.285 118.985 118.700 0.000 0.000 2.459 97 N HA 0.088 4.827 4.740 -0.002 0.000 0.181 97 N C 1.345 176.711 175.510 -0.240 0.000 1.046 97 N CA 1.367 54.328 53.050 -0.150 0.000 0.904 97 N CB -0.452 37.899 38.487 -0.226 0.000 0.964 97 N HN 0.583 nan 8.380 nan 0.000 0.444 98 F N 1.427 121.296 119.950 -0.135 0.000 2.146 98 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 98 F C 2.241 177.973 175.800 -0.113 0.000 1.096 98 F CA 0.904 58.824 58.000 -0.133 0.000 1.275 98 F CB -0.163 38.736 39.000 -0.169 0.000 1.008 98 F HN 0.044 nan 8.300 nan 0.000 0.480 99 K N 1.006 121.433 120.400 0.044 0.000 2.211 99 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 99 K C 1.481 178.037 176.600 -0.073 0.000 1.050 99 K CA 1.632 57.911 56.287 -0.012 0.000 0.945 99 K CB -0.985 31.499 32.500 -0.027 0.000 0.732 99 K HN 0.321 nan 8.250 nan 0.000 0.451 100 L N -0.116 120.993 121.223 -0.189 0.000 2.072 100 L HA -0.003 4.336 4.340 -0.002 0.000 0.205 100 L C 2.340 179.151 176.870 -0.097 0.000 1.079 100 L CA 0.547 55.173 54.840 -0.356 0.000 0.752 100 L CB -0.521 41.163 42.059 -0.625 0.000 0.906 100 L HN 0.186 nan 8.230 nan 0.000 0.436 101 L N -0.569 120.599 121.223 -0.091 0.000 2.044 101 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 101 L C 2.614 179.491 176.870 0.011 0.000 1.075 101 L CA 1.630 56.439 54.840 -0.051 0.000 0.747 101 L CB -0.521 41.470 42.059 -0.113 0.000 0.903 101 L HN 0.051 nan 8.230 nan 0.000 0.435 102 S N -0.858 114.857 115.700 0.026 0.000 2.369 102 S HA -0.367 4.101 4.470 -0.002 0.000 0.225 102 S C 1.970 176.635 174.600 0.109 0.000 1.043 102 S CA 1.860 60.101 58.200 0.069 0.000 1.074 102 S CB -0.777 62.464 63.200 0.069 0.000 0.962 102 S HN 0.784 nan 8.310 nan 0.000 0.433 103 H N 0.511 119.604 119.070 0.038 0.000 2.319 103 H HA -0.116 4.439 4.556 -0.002 0.000 0.297 103 H C 2.175 177.554 175.328 0.085 0.000 1.097 103 H CA 1.949 58.044 56.048 0.078 0.000 1.285 103 H CB -0.812 29.004 29.762 0.089 0.000 1.368 103 H HN 0.417 nan 8.280 nan 0.000 0.495 104 C N -0.025 119.262 119.300 -0.022 0.000 2.419 104 C HA -0.046 4.413 4.460 -0.002 0.000 0.281 104 C C 2.763 177.691 174.990 -0.103 0.000 1.336 104 C CA 0.473 59.437 59.018 -0.090 0.000 1.770 104 C CB -1.144 26.614 27.740 0.029 0.000 1.929 104 C HN 0.535 nan 8.230 nan 0.000 0.509 105 L N 0.299 121.498 121.223 -0.039 0.000 2.109 105 L HA 0.015 4.353 4.340 -0.002 0.000 0.207 105 L C 2.296 179.149 176.870 -0.029 0.000 1.086 105 L CA 1.594 56.441 54.840 0.011 0.000 0.760 105 L CB -0.999 41.112 42.059 0.086 0.000 0.910 105 L HN 0.311 nan 8.230 nan 0.000 0.437 106 L N -2.016 119.175 121.223 -0.053 0.000 2.093 106 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 106 L C 2.387 179.040 176.870 -0.361 0.000 1.085 106 L CA 0.619 55.396 54.840 -0.106 0.000 0.755 106 L CB -0.343 41.730 42.059 0.023 0.000 0.904 106 L HN 0.060 nan 8.230 nan 0.000 0.435 107 V N -0.585 119.121 119.914 -0.346 0.000 2.358 107 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 107 V C 2.526 178.419 176.094 -0.334 0.000 1.047 107 V CA 2.233 64.317 62.300 -0.361 0.000 1.035 107 V CB -0.503 31.121 31.823 -0.331 0.000 0.658 107 V HN 0.476 nan 8.190 nan 0.000 0.452 108 T N 0.479 114.880 114.554 -0.255 0.000 2.708 108 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 108 T C 1.896 176.425 174.700 -0.285 0.000 1.037 108 T CA 1.558 63.535 62.100 -0.204 0.000 1.146 108 T CB -0.291 68.496 68.868 -0.135 0.000 0.865 108 T HN 0.272 nan 8.240 nan 0.000 0.435 109 L N 0.870 121.895 121.223 -0.330 0.000 2.017 109 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 109 L C 3.126 179.686 176.870 -0.515 0.000 1.073 109 L CA 1.381 56.016 54.840 -0.341 0.000 0.745 109 L CB -0.821 41.151 42.059 -0.145 0.000 0.894 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N 0.143 122.398 122.820 -0.942 0.000 1.917 110 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 110 A C 2.435 179.728 177.584 -0.485 0.000 1.182 110 A CA 1.956 53.352 52.037 -1.069 0.000 0.633 110 A CB -0.744 17.558 19.000 -1.164 0.000 0.819 110 A HN 0.439 nan 8.150 nan 0.000 0.448 111 A N -2.418 120.152 122.820 -0.416 0.000 2.168 111 A HA -0.060 4.259 4.320 -0.002 0.000 0.215 111 A C 1.848 179.135 177.584 -0.495 0.000 1.152 111 A CA 1.300 53.105 52.037 -0.387 0.000 0.716 111 A CB -0.557 18.215 19.000 -0.381 0.000 0.794 111 A HN 0.704 nan 8.150 nan 0.000 0.465 112 H N -1.763 117.077 119.070 -0.383 0.000 2.855 112 H HA 0.319 4.874 4.556 -0.002 0.000 0.259 112 H C -0.104 175.097 175.328 -0.212 0.000 0.972 112 H CA 0.246 56.079 56.048 -0.358 0.000 1.213 112 H CB 0.544 29.875 29.762 -0.718 0.000 1.451 112 H HN 0.303 nan 8.280 nan 0.000 0.484 113 L N 3.147 124.332 121.223 -0.064 0.000 2.784 113 L HA 0.207 4.546 4.340 -0.002 0.000 0.241 113 L C -1.702 175.193 176.870 0.042 0.000 1.352 113 L CA -1.243 53.602 54.840 0.008 0.000 0.911 113 L CB 1.175 43.268 42.059 0.056 0.000 1.227 113 L HN -0.049 nan 8.230 nan 0.000 0.501 114 P HA -0.213 nan 4.420 nan 0.000 0.215 114 P C 1.460 178.801 177.300 0.069 0.000 1.153 114 P CA 1.510 64.630 63.100 0.033 0.000 0.853 114 P CB 0.519 32.213 31.700 -0.010 0.000 0.788 115 A N 0.815 123.664 122.820 0.048 0.000 1.930 115 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 115 A C 2.108 179.728 177.584 0.061 0.000 1.175 115 A CA 1.392 53.456 52.037 0.045 0.000 0.627 115 A CB -0.747 18.270 19.000 0.028 0.000 0.815 115 A HN 0.200 nan 8.150 nan 0.000 0.443 116 E N -1.130 119.120 120.200 0.085 0.000 2.250 116 E HA -0.006 4.343 4.350 -0.002 0.000 0.192 116 E C 0.275 176.943 176.600 0.113 0.000 0.986 116 E CA -0.015 56.438 56.400 0.087 0.000 0.849 116 E CB -0.464 29.290 29.700 0.090 0.000 0.797 116 E HN 0.514 nan 8.360 nan 0.000 0.482 117 F N 4.415 124.367 119.950 0.003 0.000 2.625 117 F HA 0.003 4.529 4.527 -0.001 0.000 0.373 117 F C 0.651 176.469 175.800 0.030 0.000 1.158 117 F CA -0.125 57.877 58.000 0.004 0.000 1.354 117 F CB -0.636 38.341 39.000 -0.038 0.000 1.692 117 F HN -0.197 nan 8.300 nan 0.000 0.634 118 T N -0.134 114.333 114.554 -0.145 0.000 2.849 118 T HA 0.253 4.602 4.350 -0.002 0.000 0.284 118 T C -1.499 173.080 174.700 -0.202 0.000 1.004 118 T CA -1.675 60.359 62.100 -0.111 0.000 1.021 118 T CB 1.430 70.264 68.868 -0.057 0.000 1.013 118 T HN 0.041 nan 8.240 nan 0.000 0.527 119 P HA -0.084 nan 4.420 nan 0.000 0.215 119 P C 1.681 178.913 177.300 -0.114 0.000 1.157 119 P CA 1.759 64.803 63.100 -0.093 0.000 0.874 119 P CB -0.304 31.364 31.700 -0.053 0.000 0.790 120 A N -0.914 121.852 122.820 -0.090 0.000 1.902 120 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 120 A C 2.353 179.890 177.584 -0.078 0.000 1.181 120 A CA 1.769 53.763 52.037 -0.071 0.000 0.623 120 A CB -1.630 17.342 19.000 -0.048 0.000 0.818 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.632 119.213 119.914 -0.115 0.000 2.379 121 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 121 V C 2.391 178.392 176.094 -0.155 0.000 1.044 121 V CA 2.208 64.439 62.300 -0.115 0.000 1.036 121 V CB -0.994 30.767 31.823 -0.104 0.000 0.664 121 V HN 0.858 nan 8.190 nan 0.000 0.453 122 H N 0.274 119.026 119.070 -0.531 0.000 2.289 122 H HA -0.242 4.313 4.556 -0.001 0.000 0.296 122 H C 2.243 177.486 175.328 -0.143 0.000 1.091 122 H CA 1.714 57.414 56.048 -0.579 0.000 1.274 122 H CB 0.040 29.408 29.762 -0.657 0.000 1.364 122 H HN 0.419 nan 8.280 nan 0.000 0.490 123 A N 0.000 122.812 122.820 -0.013 0.000 1.883 123 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 123 A C 2.608 180.218 177.584 0.044 0.000 1.186 123 A CA 1.879 53.897 52.037 -0.032 0.000 0.624 123 A CB -0.839 18.115 19.000 -0.077 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 S N -0.351 115.372 115.700 0.039 0.000 2.368 124 S HA -0.049 4.419 4.470 -0.002 0.000 0.225 124 S C 1.812 176.494 174.600 0.137 0.000 1.030 124 S CA 1.287 59.525 58.200 0.062 0.000 0.999 124 S CB -0.380 62.832 63.200 0.021 0.000 0.844 124 S HN 0.497 nan 8.310 nan 0.000 0.459 125 L N 0.833 122.160 121.223 0.173 0.000 2.141 125 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 125 L C 2.283 179.343 176.870 0.317 0.000 1.094 125 L CA 1.259 56.267 54.840 0.281 0.000 0.763 125 L CB -0.432 41.809 42.059 0.304 0.000 0.908 125 L HN 0.284 nan 8.230 nan 0.000 0.437 126 D N 0.141 120.699 120.400 0.264 0.000 2.091 126 D HA -0.170 4.469 4.640 -0.002 0.000 0.199 126 D C 2.143 178.535 176.300 0.153 0.000 0.980 126 D CA 1.272 55.405 54.000 0.223 0.000 0.831 126 D CB 0.210 41.153 40.800 0.237 0.000 0.987 126 D HN 0.061 nan 8.370 nan 0.000 0.460 127 K N -0.631 119.848 120.400 0.133 0.000 2.103 127 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 127 K C 2.062 178.737 176.600 0.125 0.000 1.048 127 K CA 1.006 57.352 56.287 0.098 0.000 0.930 127 K CB -0.347 32.199 32.500 0.077 0.000 0.716 127 K HN 0.195 nan 8.250 nan 0.000 0.444 128 F N 1.897 121.859 119.950 0.018 0.000 2.051 128 F HA -0.154 4.371 4.527 -0.003 0.000 0.296 128 F C 1.770 177.565 175.800 -0.008 0.000 1.122 128 F CA 1.364 59.363 58.000 -0.002 0.000 1.201 128 F CB -0.375 38.625 39.000 0.001 0.000 0.978 128 F HN -0.134 nan 8.300 nan 0.000 0.472 129 L N 0.072 121.242 121.223 -0.087 0.000 2.127 129 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 129 L C 2.730 179.505 176.870 -0.158 0.000 1.089 129 L CA 1.116 55.843 54.840 -0.188 0.000 0.757 129 L CB -1.173 40.899 42.059 0.022 0.000 0.899 129 L HN 0.323 nan 8.230 nan 0.000 0.434 130 A N -1.014 121.758 122.820 -0.079 0.000 1.930 130 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 130 A C 2.501 180.006 177.584 -0.130 0.000 1.175 130 A CA 1.824 53.816 52.037 -0.075 0.000 0.627 130 A CB -0.368 18.615 19.000 -0.029 0.000 0.815 130 A HN 0.345 nan 8.150 nan 0.000 0.443 131 S N -0.571 115.038 115.700 -0.153 0.000 2.371 131 S HA -0.078 4.391 4.470 -0.002 0.000 0.224 131 S C 1.904 176.362 174.600 -0.237 0.000 1.029 131 S CA 1.182 59.286 58.200 -0.161 0.000 0.978 131 S CB -0.320 62.814 63.200 -0.110 0.000 0.833 131 S HN 0.322 nan 8.310 nan 0.000 0.466 132 V N 1.886 121.583 119.914 -0.362 0.000 2.287 132 V HA -0.180 3.939 4.120 -0.002 0.000 0.248 132 V C 2.415 178.344 176.094 -0.274 0.000 1.053 132 V CA 1.991 64.071 62.300 -0.367 0.000 1.027 132 V CB -0.913 30.600 31.823 -0.516 0.000 0.646 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.482 115.070 115.700 -0.246 0.000 2.383 133 S HA -0.216 4.253 4.470 -0.002 0.000 0.229 133 S C 2.038 176.370 174.600 -0.447 0.000 1.030 133 S CA 1.959 59.976 58.200 -0.305 0.000 1.002 133 S CB -0.450 62.662 63.200 -0.147 0.000 0.829 133 S HN 0.691 nan 8.310 nan 0.000 0.467 134 T N 1.870 116.239 114.554 -0.308 0.000 2.821 134 T HA -0.023 4.326 4.350 -0.002 0.000 0.267 134 T C 1.917 176.460 174.700 -0.261 0.000 1.046 134 T CA 1.014 62.950 62.100 -0.273 0.000 1.139 134 T CB -0.299 68.461 68.868 -0.179 0.000 0.871 134 T HN 0.186 nan 8.240 nan 0.000 0.454 135 V N 1.489 121.264 119.914 -0.232 0.000 2.323 135 V HA -0.040 4.079 4.120 -0.002 0.000 0.244 135 V C 2.410 178.384 176.094 -0.201 0.000 1.041 135 V CA 1.323 63.516 62.300 -0.178 0.000 1.025 135 V CB -0.570 31.168 31.823 -0.141 0.000 0.656 135 V HN 0.449 nan 8.190 nan 0.000 0.451 136 L N -0.424 120.627 121.223 -0.286 0.000 2.353 136 L HA -0.121 4.218 4.340 -0.002 0.000 0.220 136 L C 2.110 178.777 176.870 -0.338 0.000 1.133 136 L CA 1.417 56.074 54.840 -0.305 0.000 0.798 136 L CB -0.526 41.301 42.059 -0.388 0.000 0.922 136 L HN 0.332 nan 8.230 nan 0.000 0.445 137 T N -1.924 112.331 114.554 -0.498 0.000 3.044 137 T HA 0.014 4.363 4.350 -0.002 0.000 0.260 137 T C 1.834 176.355 174.700 -0.297 0.000 1.019 137 T CA 0.678 62.389 62.100 -0.648 0.000 0.921 137 T CB 0.261 68.554 68.868 -0.958 0.000 1.053 137 T HN 0.439 nan 8.240 nan 0.000 0.533 138 S N 1.706 117.307 115.700 -0.165 0.000 2.399 138 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 138 S C 1.496 176.092 174.600 -0.007 0.000 1.022 138 S CA 0.836 58.983 58.200 -0.088 0.000 0.983 138 S CB -0.279 62.872 63.200 -0.083 0.000 0.803 138 S HN 0.399 nan 8.310 nan 0.000 0.480 139 K N -0.250 120.176 120.400 0.043 0.000 2.437 139 K HA 0.310 4.629 4.320 -0.002 0.000 0.205 139 K C 0.478 177.125 176.600 0.078 0.000 1.026 139 K CA -0.211 56.102 56.287 0.043 0.000 1.153 139 K CB -0.030 32.454 32.500 -0.027 0.000 0.863 139 K HN 0.435 nan 8.250 nan 0.000 0.502 140 Y N 1.598 121.843 120.300 -0.091 0.000 2.293 140 Y HA -0.167 4.383 4.550 -0.001 0.000 0.291 140 Y C 0.954 176.848 175.900 -0.011 0.000 1.137 140 Y CA 0.591 58.654 58.100 -0.063 0.000 1.202 140 Y CB 0.373 38.794 38.460 -0.065 0.000 0.990 140 Y HN 0.100 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.152 56.100 0.087 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535