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 1b86_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 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 L N 5.822 127.065 121.223 0.032 0.000 2.290 2 L HA 0.616 4.951 4.340 -0.009 0.000 0.284 2 L C 0.827 177.713 176.870 0.027 0.000 1.078 2 L CA 0.164 55.031 54.840 0.045 0.000 0.815 2 L CB 1.677 43.782 42.059 0.077 0.000 1.162 2 L HN 0.914 nan 8.230 nan 0.000 0.435 3 S N 2.944 118.657 115.700 0.020 0.000 2.693 3 S HA 0.436 4.901 4.470 -0.009 0.000 0.276 3 S C -1.952 172.653 174.600 0.008 0.000 1.192 3 S CA -1.332 56.874 58.200 0.011 0.000 0.994 3 S CB 1.514 64.718 63.200 0.006 0.000 1.012 3 S HN 0.359 nan 8.310 nan 0.000 0.550 4 P HA -0.033 nan 4.420 nan 0.000 0.217 4 P C 1.226 178.524 177.300 -0.003 0.000 1.148 4 P CA 1.917 65.017 63.100 -0.000 0.000 0.828 4 P CB -0.198 31.501 31.700 -0.001 0.000 0.783 5 A N -0.944 121.875 122.820 -0.002 0.000 2.072 5 A HA -0.089 4.226 4.320 -0.009 0.000 0.216 5 A C 1.858 179.438 177.584 -0.005 0.000 1.156 5 A CA 1.099 53.133 52.037 -0.005 0.000 0.701 5 A CB -0.804 18.193 19.000 -0.006 0.000 0.816 5 A HN 0.057 nan 8.150 nan 0.000 0.458 6 D N 0.604 121.005 120.400 0.002 0.000 2.097 6 D HA -0.119 4.516 4.640 -0.009 0.000 0.197 6 D C 1.746 178.037 176.300 -0.015 0.000 0.984 6 D CA 1.237 55.242 54.000 0.009 0.000 0.826 6 D CB -0.245 40.576 40.800 0.035 0.000 0.973 6 D HN 0.446 nan 8.370 nan 0.000 0.460 7 K N 0.298 120.689 120.400 -0.015 0.000 2.063 7 K HA -0.100 4.215 4.320 -0.009 0.000 0.208 7 K C 2.202 178.766 176.600 -0.059 0.000 1.048 7 K CA 1.227 57.486 56.287 -0.046 0.000 0.928 7 K CB -0.292 32.195 32.500 -0.021 0.000 0.713 7 K HN 0.050 nan 8.250 nan 0.000 0.442 8 T N 1.357 115.892 114.554 -0.033 0.000 2.777 8 T HA -0.082 4.262 4.350 -0.009 0.000 0.266 8 T C 1.626 176.313 174.700 -0.020 0.000 1.040 8 T CA 1.272 63.358 62.100 -0.022 0.000 1.141 8 T CB -0.211 68.649 68.868 -0.012 0.000 0.868 8 T HN 0.184 nan 8.240 nan 0.000 0.444 9 N N 1.029 119.717 118.700 -0.021 0.000 2.120 9 N HA -0.083 4.652 4.740 -0.009 0.000 0.188 9 N C 2.078 177.579 175.510 -0.015 0.000 1.024 9 N CA 1.239 54.283 53.050 -0.010 0.000 0.852 9 N CB -0.678 37.805 38.487 -0.007 0.000 1.003 9 N HN 0.402 nan 8.380 nan 0.000 0.424 10 V N -0.292 119.579 119.914 -0.073 0.000 2.591 10 V HA -0.017 4.098 4.120 -0.009 0.000 0.249 10 V C 1.882 177.919 176.094 -0.094 0.000 1.053 10 V CA 1.267 63.474 62.300 -0.153 0.000 1.068 10 V CB -0.265 31.282 31.823 -0.461 0.000 0.689 10 V HN 0.108 nan 8.190 nan 0.000 0.462 11 K N 0.761 121.114 120.400 -0.078 0.000 2.057 11 K HA -0.008 4.307 4.320 -0.009 0.000 0.207 11 K C 2.428 179.053 176.600 0.041 0.000 1.049 11 K CA 1.551 57.826 56.287 -0.020 0.000 0.931 11 K CB -0.478 32.003 32.500 -0.032 0.000 0.714 11 K HN 0.625 nan 8.250 nan 0.000 0.440 12 A N 1.551 124.387 122.820 0.027 0.000 1.855 12 A HA -0.080 4.235 4.320 -0.009 0.000 0.215 12 A C 2.398 180.020 177.584 0.063 0.000 1.191 12 A CA 1.822 53.881 52.037 0.038 0.000 0.613 12 A CB -0.726 18.288 19.000 0.023 0.000 0.829 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.554 121.320 122.820 0.090 0.000 1.902 13 A HA -0.195 4.120 4.320 -0.009 0.000 0.217 13 A C 2.137 179.803 177.584 0.137 0.000 1.181 13 A CA 1.395 53.505 52.037 0.123 0.000 0.623 13 A CB -0.937 18.167 19.000 0.174 0.000 0.818 13 A HN 0.829 nan 8.150 nan 0.000 0.443 14 W N 0.866 122.161 121.300 -0.009 0.000 2.363 14 W HA -0.145 4.507 4.660 -0.013 0.000 0.296 14 W C 2.064 178.595 176.519 0.020 0.000 1.212 14 W CA 1.599 58.947 57.345 0.005 0.000 1.260 14 W CB -0.506 28.922 29.460 -0.053 0.000 1.131 14 W HN 0.391 nan 8.180 nan 0.000 0.530 15 G N 0.850 109.676 108.800 0.044 0.000 2.450 15 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.220 15 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.220 15 G C 1.592 176.457 174.900 -0.057 0.000 1.130 15 G CA 0.810 45.908 45.100 -0.004 0.000 0.760 15 G HN 0.106 nan 8.290 nan 0.000 0.557 16 K N 0.247 120.615 120.400 -0.054 0.000 2.186 16 K HA 0.123 4.438 4.320 -0.009 0.000 0.202 16 K C 2.606 179.155 176.600 -0.085 0.000 1.052 16 K CA 0.348 56.609 56.287 -0.043 0.000 0.965 16 K CB -0.678 31.818 32.500 -0.006 0.000 0.746 16 K HN 0.265 nan 8.250 nan 0.000 0.457 17 V N 1.157 120.956 119.914 -0.191 0.000 2.250 17 V HA -0.299 3.816 4.120 -0.009 0.000 0.250 17 V C 2.032 177.971 176.094 -0.259 0.000 1.060 17 V CA 2.261 64.403 62.300 -0.263 0.000 1.030 17 V CB -1.396 29.981 31.823 -0.743 0.000 0.643 17 V HN 0.586 nan 8.190 nan 0.000 0.445 18 G N 0.138 108.753 108.800 -0.309 0.000 2.774 18 G HA2 -0.415 3.540 3.960 -0.009 0.000 0.342 18 G HA3 -0.415 3.540 3.960 -0.009 0.000 0.342 18 G C 1.123 175.890 174.900 -0.222 0.000 1.185 18 G CA 1.120 46.105 45.100 -0.192 0.000 0.956 18 G HN 1.384 nan 8.290 nan 0.000 0.561 19 A N -0.678 122.032 122.820 -0.183 0.000 2.251 19 A HA 0.373 4.688 4.320 -0.009 0.000 0.209 19 A C 1.627 178.851 177.584 -0.599 0.000 1.187 19 A CA 1.378 53.218 52.037 -0.329 0.000 0.823 19 A CB -0.274 18.546 19.000 -0.299 0.000 0.846 19 A HN 0.722 nan 8.150 nan 0.000 0.486 20 H N -1.052 117.672 119.070 -0.576 0.000 2.575 20 H HA 0.223 4.774 4.556 -0.008 0.000 0.267 20 H C 2.345 177.149 175.328 -0.873 0.000 0.966 20 H CA 0.567 56.082 56.048 -0.888 0.000 1.165 20 H CB 0.123 28.882 29.762 -1.672 0.000 1.433 20 H HN 0.547 nan 8.280 nan 0.000 0.544 21 A N 1.462 123.966 122.820 -0.526 0.000 1.893 21 A HA -0.296 4.019 4.320 -0.009 0.000 0.222 21 A C 2.731 180.260 177.584 -0.092 0.000 1.309 21 A CA 2.280 54.154 52.037 -0.271 0.000 0.681 21 A CB -1.442 17.496 19.000 -0.103 0.000 0.842 21 A HN 0.490 nan 8.150 nan 0.000 0.468 22 G N -1.088 107.654 108.800 -0.097 0.000 2.553 22 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.218 22 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.218 22 G C 1.338 176.211 174.900 -0.044 0.000 1.195 22 G CA 1.572 46.644 45.100 -0.048 0.000 0.779 22 G HN 0.552 nan 8.290 nan 0.000 0.577 23 E N -0.139 119.989 120.200 -0.119 0.000 2.086 23 E HA -0.153 4.192 4.350 -0.009 0.000 0.200 23 E C 2.339 178.976 176.600 0.063 0.000 1.012 23 E CA 1.257 57.624 56.400 -0.056 0.000 0.812 23 E CB -0.399 29.233 29.700 -0.114 0.000 0.743 23 E HN 0.582 nan 8.360 nan 0.000 0.453 24 Y N -0.414 119.822 120.300 -0.107 0.000 2.200 24 Y HA 0.054 4.601 4.550 -0.005 0.000 0.290 24 Y C 2.432 178.306 175.900 -0.043 0.000 1.137 24 Y CA 0.989 59.009 58.100 -0.132 0.000 1.163 24 Y CB -1.257 37.082 38.460 -0.202 0.000 0.988 24 Y HN 0.122 nan 8.280 nan 0.000 0.518 25 G N -0.142 108.747 108.800 0.147 0.000 2.421 25 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.216 25 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.216 25 G C 1.998 176.927 174.900 0.048 0.000 1.171 25 G CA 1.409 46.570 45.100 0.103 0.000 0.775 25 G HN 0.455 nan 8.290 nan 0.000 0.543 26 A N 0.677 123.526 122.820 0.049 0.000 1.873 26 A HA -0.125 4.190 4.320 -0.009 0.000 0.218 26 A C 2.172 179.763 177.584 0.011 0.000 1.193 26 A CA 2.160 54.221 52.037 0.040 0.000 0.629 26 A CB -0.626 18.401 19.000 0.046 0.000 0.826 26 A HN 0.467 nan 8.150 nan 0.000 0.447 27 E N -0.407 119.806 120.200 0.021 0.000 2.085 27 E HA -0.161 4.183 4.350 -0.009 0.000 0.194 27 E C 2.210 178.782 176.600 -0.046 0.000 0.994 27 E CA 1.013 57.409 56.400 -0.006 0.000 0.801 27 E CB -0.256 29.466 29.700 0.037 0.000 0.743 27 E HN 0.561 nan 8.360 nan 0.000 0.453 28 A N 0.932 123.730 122.820 -0.037 0.000 1.940 28 A HA -0.188 4.127 4.320 -0.009 0.000 0.219 28 A C 2.170 179.663 177.584 -0.151 0.000 1.176 28 A CA 1.189 53.187 52.037 -0.065 0.000 0.631 28 A CB -0.585 18.405 19.000 -0.017 0.000 0.814 28 A HN 0.278 nan 8.150 nan 0.000 0.446 29 L N -1.382 119.728 121.223 -0.188 0.000 2.044 29 L HA -0.153 4.181 4.340 -0.009 0.000 0.205 29 L C 2.685 179.225 176.870 -0.550 0.000 1.075 29 L CA 1.726 56.297 54.840 -0.448 0.000 0.747 29 L CB -0.509 41.364 42.059 -0.309 0.000 0.903 29 L HN 0.526 nan 8.230 nan 0.000 0.435 30 E N 0.179 120.259 120.200 -0.199 0.000 2.110 30 E HA -0.230 4.115 4.350 -0.009 0.000 0.193 30 E C 2.341 178.896 176.600 -0.075 0.000 0.988 30 E CA 0.969 57.339 56.400 -0.050 0.000 0.804 30 E CB 0.144 29.811 29.700 -0.055 0.000 0.745 30 E HN 0.298 nan 8.360 nan 0.000 0.458 31 R N -0.009 120.424 120.500 -0.112 0.000 2.096 31 R HA -0.188 4.147 4.340 -0.009 0.000 0.240 31 R C 2.520 178.778 176.300 -0.070 0.000 1.139 31 R CA 1.890 57.935 56.100 -0.092 0.000 0.952 31 R CB -0.340 29.904 30.300 -0.093 0.000 0.854 31 R HN 0.322 nan 8.270 nan 0.000 0.436 32 M N -0.136 119.414 119.600 -0.084 0.000 2.059 32 M HA -0.189 4.286 4.480 -0.009 0.000 0.259 32 M C 1.681 178.019 176.300 0.063 0.000 1.072 32 M CA 1.808 57.117 55.300 0.015 0.000 1.117 32 M CB -0.123 32.356 32.600 -0.200 0.000 1.320 32 M HN 0.026 nan 8.290 nan 0.000 0.408 33 F N 0.885 120.855 119.950 0.033 0.000 2.120 33 F HA -0.242 4.281 4.527 -0.006 0.000 0.300 33 F C 2.205 178.007 175.800 0.003 0.000 1.095 33 F CA 1.350 59.358 58.000 0.013 0.000 1.249 33 F CB -1.261 37.718 39.000 -0.035 0.000 0.995 33 F HN 0.200 nan 8.300 nan 0.000 0.480 34 L N -1.827 119.495 121.223 0.165 0.000 2.131 34 L HA -0.113 4.221 4.340 -0.009 0.000 0.206 34 L C 2.305 179.131 176.870 -0.074 0.000 1.087 34 L CA 1.142 56.005 54.840 0.038 0.000 0.767 34 L CB -0.771 41.282 42.059 -0.009 0.000 0.917 34 L HN 0.030 nan 8.230 nan 0.000 0.441 35 S N -0.826 114.746 115.700 -0.214 0.000 2.421 35 S HA 0.107 4.572 4.470 -0.009 0.000 0.224 35 S C 0.328 174.546 174.600 -0.638 0.000 1.035 35 S CA 0.522 58.384 58.200 -0.563 0.000 0.953 35 S CB 0.156 62.827 63.200 -0.881 0.000 0.810 35 S HN 0.171 nan 8.310 nan 0.000 0.497 36 F N 1.114 121.117 119.950 0.090 0.000 2.550 36 F HA 0.417 4.935 4.527 -0.015 0.000 0.348 36 F C -2.351 173.534 175.800 0.142 0.000 1.219 36 F CA -2.578 55.483 58.000 0.100 0.000 1.203 36 F CB 0.978 40.032 39.000 0.090 0.000 1.436 36 F HN -0.036 nan 8.300 nan 0.000 0.541 37 P HA -0.164 nan 4.420 nan 0.000 0.219 37 P C 1.860 179.278 177.300 0.198 0.000 1.146 37 P CA 1.618 64.831 63.100 0.188 0.000 0.808 37 P CB -0.115 31.648 31.700 0.105 0.000 0.779 38 T N -3.205 111.472 114.554 0.206 0.000 2.897 38 T HA -0.188 4.157 4.350 -0.009 0.000 0.271 38 T C 1.681 176.532 174.700 0.251 0.000 1.084 38 T CA 2.021 64.231 62.100 0.182 0.000 1.123 38 T CB -1.828 67.138 68.868 0.163 0.000 0.865 38 T HN 0.260 nan 8.240 nan 0.000 0.496 39 T N 0.142 114.904 114.554 0.348 0.000 2.962 39 T HA 0.034 4.378 4.350 -0.009 0.000 0.270 39 T C 1.757 176.803 174.700 0.577 0.000 1.088 39 T CA 0.631 63.025 62.100 0.489 0.000 1.127 39 T CB -0.443 68.690 68.868 0.441 0.000 0.883 39 T HN 0.546 nan 8.240 nan 0.000 0.493 40 K N 1.514 122.121 120.400 0.345 0.000 2.283 40 K HA -0.048 4.267 4.320 -0.009 0.000 0.202 40 K C 2.593 179.270 176.600 0.127 0.000 1.048 40 K CA 1.468 57.820 56.287 0.108 0.000 0.948 40 K CB -0.635 31.803 32.500 -0.104 0.000 0.742 40 K HN 0.656 nan 8.250 nan 0.000 0.458 41 T N -1.278 113.315 114.554 0.064 0.000 2.946 41 T HA -0.182 4.163 4.350 -0.009 0.000 0.271 41 T C 1.430 175.954 174.700 -0.294 0.000 1.104 41 T CA 1.002 63.009 62.100 -0.154 0.000 1.114 41 T CB -0.350 68.373 68.868 -0.243 0.000 0.867 41 T HN 0.271 nan 8.240 nan 0.000 0.513 42 Y N -0.540 119.777 120.300 0.028 0.000 2.478 42 Y HA 0.447 4.992 4.550 -0.008 0.000 0.261 42 Y C 0.577 176.251 175.900 -0.377 0.000 1.127 42 Y CA -0.830 57.149 58.100 -0.202 0.000 1.288 42 Y CB 0.318 38.607 38.460 -0.285 0.000 1.084 42 Y HN 0.240 nan 8.280 nan 0.000 0.530 43 F N 0.246 120.195 119.950 -0.002 0.000 2.739 43 F HA 0.366 4.887 4.527 -0.009 0.000 0.345 43 F C -2.032 173.705 175.800 -0.106 0.000 1.373 43 F CA -2.151 55.689 58.000 -0.267 0.000 1.160 43 F CB 0.668 39.300 39.000 -0.614 0.000 1.137 43 F HN -0.096 nan 8.300 nan 0.000 0.524 44 P HA -0.113 nan 4.420 nan 0.000 0.227 44 P C 1.012 178.483 177.300 0.285 0.000 1.161 44 P CA 1.324 64.545 63.100 0.201 0.000 0.788 44 P CB -0.098 31.664 31.700 0.103 0.000 0.822 45 H N -3.085 116.046 119.070 0.103 0.000 2.517 45 H HA 0.283 4.834 4.556 -0.009 0.000 0.282 45 H C 0.031 175.590 175.328 0.385 0.000 1.023 45 H CA -0.899 55.261 56.048 0.186 0.000 1.169 45 H CB -0.919 28.946 29.762 0.172 0.000 1.454 45 H HN 0.017 nan 8.280 nan 0.000 0.556 46 F N 1.411 121.204 119.950 -0.262 0.000 2.509 46 F HA 0.312 4.833 4.527 -0.008 0.000 0.334 46 F C 0.326 176.058 175.800 -0.113 0.000 1.060 46 F CA -1.827 56.035 58.000 -0.230 0.000 0.997 46 F CB 1.467 40.341 39.000 -0.211 0.000 1.271 46 F HN -0.033 nan 8.300 nan 0.000 0.488 47 D N 1.585 122.015 120.400 0.051 0.000 2.280 47 D HA 0.272 4.906 4.640 -0.009 0.000 0.243 47 D C -0.297 176.018 176.300 0.024 0.000 1.129 47 D CA 0.076 54.081 54.000 0.009 0.000 0.848 47 D CB 0.609 41.383 40.800 -0.044 0.000 1.107 47 D HN 0.451 nan 8.370 nan 0.000 0.471 48 L N 3.000 124.216 121.223 -0.011 0.000 3.062 48 L HA 0.168 4.503 4.340 -0.009 0.000 0.255 48 L C 0.538 177.411 176.870 0.005 0.000 1.274 48 L CA -0.406 54.404 54.840 -0.051 0.000 1.047 48 L CB 0.033 41.928 42.059 -0.273 0.000 1.402 48 L HN 0.288 nan 8.230 nan 0.000 0.550 49 S N -2.208 113.512 115.700 0.034 0.000 2.610 49 S HA 0.198 4.663 4.470 -0.009 0.000 0.273 49 S C 0.159 174.833 174.600 0.125 0.000 1.274 49 S CA -0.639 57.603 58.200 0.070 0.000 1.023 49 S CB 0.999 64.231 63.200 0.053 0.000 0.962 49 S HN 0.252 nan 8.310 nan 0.000 0.523 50 H N 1.216 120.306 119.070 0.033 0.000 3.214 50 H HA 0.124 4.676 4.556 -0.007 0.000 0.291 50 H C 1.654 176.999 175.328 0.028 0.000 0.926 50 H CA 1.462 57.532 56.048 0.036 0.000 1.409 50 H CB -0.566 29.212 29.762 0.028 0.000 1.406 50 H HN 1.268 nan 8.280 nan 0.000 0.561 51 G N 3.677 112.701 108.800 0.374 0.000 2.162 51 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.260 51 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.260 51 G C 0.550 175.515 174.900 0.108 0.000 0.976 51 G CA 0.885 46.127 45.100 0.236 0.000 0.655 51 G HN 1.100 nan 8.290 nan 0.000 0.533 52 S N -0.314 115.438 115.700 0.087 0.000 2.563 52 S HA 0.538 5.002 4.470 -0.009 0.000 0.284 52 S C 1.591 176.197 174.600 0.011 0.000 1.331 52 S CA 0.686 58.903 58.200 0.028 0.000 1.047 52 S CB 1.582 64.788 63.200 0.010 0.000 0.859 52 S HN 1.768 nan 8.310 nan 0.000 0.514 53 A N 2.475 125.279 122.820 -0.025 0.000 2.218 53 A HA 0.143 4.458 4.320 -0.009 0.000 0.209 53 A C 2.134 179.675 177.584 -0.072 0.000 1.168 53 A CA 0.433 52.453 52.037 -0.028 0.000 0.804 53 A CB -0.470 18.510 19.000 -0.033 0.000 0.834 53 A HN 0.934 nan 8.150 nan 0.000 0.482 54 Q N -0.552 119.155 119.800 -0.155 0.000 2.083 54 Q HA -0.084 4.251 4.340 -0.009 0.000 0.198 54 Q C 1.996 177.894 176.000 -0.170 0.000 0.969 54 Q CA 1.571 57.155 55.803 -0.365 0.000 0.838 54 Q CB -0.127 28.156 28.738 -0.758 0.000 0.900 54 Q HN 0.476 nan 8.270 nan 0.000 0.436 55 V N 1.072 120.978 119.914 -0.013 0.000 2.255 55 V HA -0.307 3.808 4.120 -0.009 0.000 0.247 55 V C 2.028 178.210 176.094 0.146 0.000 1.051 55 V CA 1.980 64.385 62.300 0.174 0.000 1.018 55 V CB -0.450 31.477 31.823 0.174 0.000 0.641 55 V HN 0.278 nan 8.190 nan 0.000 0.445 56 K N 0.276 120.725 120.400 0.082 0.000 2.063 56 K HA -0.139 4.176 4.320 -0.009 0.000 0.208 56 K C 2.176 178.813 176.600 0.061 0.000 1.048 56 K CA 1.631 57.953 56.287 0.059 0.000 0.928 56 K CB -0.710 31.812 32.500 0.036 0.000 0.713 56 K HN 0.562 nan 8.250 nan 0.000 0.442 57 G N -0.750 108.087 108.800 0.062 0.000 2.421 57 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.217 57 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.217 57 G C 1.270 176.261 174.900 0.152 0.000 1.143 57 G CA 0.831 45.976 45.100 0.075 0.000 0.784 57 G HN 0.350 nan 8.290 nan 0.000 0.541 58 H N 0.384 119.542 119.070 0.146 0.000 2.470 58 H HA 0.132 4.682 4.556 -0.009 0.000 0.289 58 H C 2.564 178.003 175.328 0.185 0.000 1.033 58 H CA 1.376 57.572 56.048 0.246 0.000 1.331 58 H CB -0.218 29.838 29.762 0.489 0.000 1.414 58 H HN 0.203 nan 8.280 nan 0.000 0.545 59 G N 0.620 109.465 108.800 0.075 0.000 2.402 59 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.216 59 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.216 59 G C 1.667 176.566 174.900 -0.001 0.000 1.162 59 G CA 0.760 45.867 45.100 0.012 0.000 0.777 59 G HN 0.498 nan 8.290 nan 0.000 0.539 60 K N 0.625 121.034 120.400 0.015 0.000 2.097 60 K HA -0.028 4.287 4.320 -0.009 0.000 0.206 60 K C 2.309 178.920 176.600 0.018 0.000 1.049 60 K CA 1.262 57.562 56.287 0.021 0.000 0.933 60 K CB -0.208 32.302 32.500 0.017 0.000 0.717 60 K HN 0.209 nan 8.250 nan 0.000 0.442 61 K N 0.548 120.938 120.400 -0.017 0.000 2.002 61 K HA -0.106 4.209 4.320 -0.009 0.000 0.209 61 K C 2.113 178.698 176.600 -0.025 0.000 1.048 61 K CA 1.682 57.961 56.287 -0.012 0.000 0.930 61 K CB -0.182 32.320 32.500 0.004 0.000 0.714 61 K HN -0.007 nan 8.250 nan 0.000 0.438 62 V N 1.474 121.316 119.914 -0.121 0.000 2.252 62 V HA -0.315 3.800 4.120 -0.009 0.000 0.249 62 V C 2.385 178.508 176.094 0.050 0.000 1.056 62 V CA 2.215 64.484 62.300 -0.053 0.000 1.022 62 V CB -0.859 30.907 31.823 -0.096 0.000 0.641 62 V HN 0.416 nan 8.190 nan 0.000 0.445 63 A N -0.263 122.617 122.820 0.100 0.000 1.978 63 A HA -0.260 4.055 4.320 -0.009 0.000 0.220 63 A C 1.940 179.662 177.584 0.231 0.000 1.170 63 A CA 2.059 54.240 52.037 0.240 0.000 0.636 63 A CB -0.601 18.530 19.000 0.218 0.000 0.810 63 A HN 0.593 nan 8.150 nan 0.000 0.448 64 D N -0.106 120.376 120.400 0.136 0.000 2.183 64 D HA 0.040 4.674 4.640 -0.009 0.000 0.203 64 D C 2.132 178.492 176.300 0.100 0.000 0.969 64 D CA 1.267 55.343 54.000 0.128 0.000 0.842 64 D CB -0.307 40.548 40.800 0.092 0.000 0.957 64 D HN 0.449 nan 8.370 nan 0.000 0.484 65 A N 0.575 123.438 122.820 0.071 0.000 1.968 65 A HA -0.037 4.278 4.320 -0.009 0.000 0.217 65 A C 2.318 179.904 177.584 0.003 0.000 1.169 65 A CA 0.538 52.602 52.037 0.044 0.000 0.638 65 A CB -0.522 18.500 19.000 0.037 0.000 0.812 65 A HN 0.157 nan 8.150 nan 0.000 0.446 66 L N -0.803 120.401 121.223 -0.033 0.000 2.027 66 L HA -0.152 4.183 4.340 -0.009 0.000 0.206 66 L C 2.799 179.480 176.870 -0.315 0.000 1.074 66 L CA 1.862 56.578 54.840 -0.208 0.000 0.745 66 L CB -1.010 40.851 42.059 -0.330 0.000 0.898 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 T N -0.497 113.969 114.554 -0.148 0.000 2.699 67 T HA -0.235 4.110 4.350 -0.009 0.000 0.268 67 T C 1.657 176.368 174.700 0.019 0.000 1.036 67 T CA 1.980 64.103 62.100 0.038 0.000 1.147 67 T CB -0.357 68.744 68.868 0.390 0.000 0.862 67 T HN 0.285 nan 8.240 nan 0.000 0.446 68 N N 1.032 119.770 118.700 0.062 0.000 2.188 68 N HA 0.013 4.748 4.740 -0.009 0.000 0.184 68 N C 1.850 177.454 175.510 0.157 0.000 1.018 68 N CA 1.267 54.396 53.050 0.131 0.000 0.858 68 N CB -0.364 38.200 38.487 0.127 0.000 0.989 68 N HN 0.364 nan 8.380 nan 0.000 0.426 69 A N -0.128 122.743 122.820 0.084 0.000 1.898 69 A HA -0.025 4.290 4.320 -0.009 0.000 0.216 69 A C 2.355 180.013 177.584 0.124 0.000 1.181 69 A CA 1.395 53.505 52.037 0.123 0.000 0.620 69 A CB -0.840 18.209 19.000 0.082 0.000 0.819 69 A HN 0.154 nan 8.150 nan 0.000 0.442 70 V N 0.007 119.921 119.914 0.000 0.000 2.332 70 V HA -0.278 3.837 4.120 -0.009 0.000 0.248 70 V C 2.962 178.984 176.094 -0.120 0.000 1.055 70 V CA 2.031 64.232 62.300 -0.165 0.000 1.038 70 V CB -1.189 30.414 31.823 -0.366 0.000 0.651 70 V HN 0.598 nan 8.190 nan 0.000 0.450 71 A N -1.896 120.842 122.820 -0.136 0.000 2.119 71 A HA -0.127 4.188 4.320 -0.009 0.000 0.217 71 A C 1.653 178.868 177.584 -0.615 0.000 1.153 71 A CA 1.115 52.977 52.037 -0.292 0.000 0.692 71 A CB -0.405 18.430 19.000 -0.275 0.000 0.799 71 A HN 0.703 nan 8.150 nan 0.000 0.458 72 H N -1.672 117.406 119.070 0.013 0.000 2.510 72 H HA 0.157 4.707 4.556 -0.009 0.000 0.266 72 H C 1.452 176.795 175.328 0.026 0.000 1.146 72 H CA 0.204 56.262 56.048 0.017 0.000 0.993 72 H CB 0.215 29.987 29.762 0.016 0.000 1.727 72 H HN 0.205 nan 8.280 nan 0.000 0.590 73 V N 0.814 120.757 119.914 0.049 0.000 2.636 73 V HA -0.231 3.884 4.120 -0.009 0.000 0.258 73 V C 1.269 177.409 176.094 0.076 0.000 1.092 73 V CA 2.087 64.433 62.300 0.077 0.000 1.110 73 V CB 0.041 31.866 31.823 0.004 0.000 0.685 73 V HN 0.362 nan 8.190 nan 0.000 0.481 74 D N -0.534 119.903 120.400 0.062 0.000 2.340 74 D HA 0.053 4.688 4.640 -0.009 0.000 0.220 74 D C 0.430 176.769 176.300 0.064 0.000 1.039 74 D CA 0.716 54.748 54.000 0.054 0.000 0.866 74 D CB 0.293 41.117 40.800 0.041 0.000 0.913 74 D HN 0.596 nan 8.370 nan 0.000 0.523 75 D N -0.189 120.264 120.400 0.088 0.000 3.220 75 D HA 0.104 4.739 4.640 -0.009 0.000 0.309 75 D C 1.206 177.538 176.300 0.054 0.000 1.276 75 D CA -0.083 53.953 54.000 0.060 0.000 0.736 75 D CB 0.029 40.869 40.800 0.066 0.000 1.304 75 D HN -0.183 nan 8.370 nan 0.000 0.582 76 M N -0.251 119.378 119.600 0.047 0.000 2.254 76 M HA 0.081 4.556 4.480 -0.009 0.000 0.265 76 M C -0.914 175.380 176.300 -0.009 0.000 1.066 76 M CA 1.007 56.327 55.300 0.033 0.000 1.123 76 M CB -1.057 31.555 32.600 0.021 0.000 1.388 76 M HN 0.104 nan 8.290 nan 0.000 0.425 77 P HA -0.136 nan 4.420 nan 0.000 0.215 77 P C 0.551 177.832 177.300 -0.032 0.000 1.157 77 P CA 1.483 64.564 63.100 -0.032 0.000 0.874 77 P CB -0.105 31.580 31.700 -0.025 0.000 0.790 78 N N -0.736 117.947 118.700 -0.028 0.000 2.135 78 N HA -0.066 4.669 4.740 -0.009 0.000 0.186 78 N C 1.822 177.294 175.510 -0.064 0.000 1.027 78 N CA 1.029 54.055 53.050 -0.041 0.000 0.849 78 N CB -0.804 37.658 38.487 -0.041 0.000 1.002 78 N HN -0.021 nan 8.380 nan 0.000 0.425 79 A N 0.933 123.707 122.820 -0.078 0.000 1.958 79 A HA -0.130 4.185 4.320 -0.009 0.000 0.221 79 A C 1.698 179.245 177.584 -0.061 0.000 1.178 79 A CA 1.388 53.354 52.037 -0.118 0.000 0.642 79 A CB -0.664 18.292 19.000 -0.073 0.000 0.816 79 A HN 0.279 nan 8.150 nan 0.000 0.453 80 L N 0.055 121.255 121.223 -0.038 0.000 2.769 80 L HA 0.068 4.403 4.340 -0.009 0.000 0.240 80 L C 2.156 179.009 176.870 -0.028 0.000 1.163 80 L CA 0.528 55.350 54.840 -0.030 0.000 0.962 80 L CB 0.007 42.038 42.059 -0.047 0.000 1.258 80 L HN 0.431 nan 8.230 nan 0.000 0.513 81 S N 1.061 116.744 115.700 -0.028 0.000 2.374 81 S HA -0.297 4.167 4.470 -0.009 0.000 0.227 81 S C 2.259 176.855 174.600 -0.007 0.000 1.037 81 S CA 1.247 59.434 58.200 -0.021 0.000 1.024 81 S CB -0.453 62.738 63.200 -0.016 0.000 0.861 81 S HN 0.426 nan 8.310 nan 0.000 0.456 82 A N 1.947 124.769 122.820 0.003 0.000 1.873 82 A HA -0.038 4.277 4.320 -0.009 0.000 0.218 82 A C 2.258 179.871 177.584 0.048 0.000 1.193 82 A CA 1.804 53.855 52.037 0.023 0.000 0.629 82 A CB -0.959 18.055 19.000 0.023 0.000 0.826 82 A HN 0.449 nan 8.150 nan 0.000 0.447 83 L N 0.418 121.676 121.223 0.058 0.000 2.141 83 L HA -0.080 4.255 4.340 -0.009 0.000 0.209 83 L C 2.703 179.659 176.870 0.144 0.000 1.094 83 L CA 2.242 57.163 54.840 0.134 0.000 0.763 83 L CB -0.754 41.356 42.059 0.085 0.000 0.908 83 L HN 0.441 nan 8.230 nan 0.000 0.437 84 S N -0.998 114.714 115.700 0.021 0.000 2.368 84 S HA -0.143 4.322 4.470 -0.009 0.000 0.224 84 S C 1.573 176.125 174.600 -0.080 0.000 1.029 84 S CA 0.952 59.142 58.200 -0.017 0.000 0.988 84 S CB -0.372 62.794 63.200 -0.056 0.000 0.838 84 S HN 0.425 nan 8.310 nan 0.000 0.462 85 D N 1.782 122.129 120.400 -0.089 0.000 2.103 85 D HA -0.115 4.519 4.640 -0.009 0.000 0.190 85 D C 1.975 178.144 176.300 -0.217 0.000 0.997 85 D CA 0.985 54.872 54.000 -0.188 0.000 0.833 85 D CB -0.639 40.160 40.800 -0.003 0.000 0.961 85 D HN 0.238 nan 8.370 nan 0.000 0.447 86 L N 0.696 121.899 121.223 -0.033 0.000 1.997 86 L HA -0.256 4.079 4.340 -0.009 0.000 0.216 86 L C 2.158 178.981 176.870 -0.078 0.000 1.074 86 L CA 2.041 56.870 54.840 -0.018 0.000 0.763 86 L CB -0.690 41.409 42.059 0.065 0.000 0.890 86 L HN 0.098 nan 8.230 nan 0.000 0.434 87 H N -0.896 118.134 119.070 -0.067 0.000 2.395 87 H HA 0.119 4.670 4.556 -0.008 0.000 0.299 87 H C 2.128 177.303 175.328 -0.256 0.000 1.070 87 H CA 1.290 57.337 56.048 -0.002 0.000 1.356 87 H CB -0.416 29.474 29.762 0.214 0.000 1.401 87 H HN 0.514 nan 8.280 nan 0.000 0.524 88 A N 0.327 122.898 122.820 -0.416 0.000 1.898 88 A HA -0.152 4.162 4.320 -0.009 0.000 0.216 88 A C 1.346 178.580 177.584 -0.583 0.000 1.181 88 A CA 1.690 53.166 52.037 -0.935 0.000 0.620 88 A CB -0.161 18.329 19.000 -0.850 0.000 0.819 88 A HN 0.442 nan 8.150 nan 0.000 0.442 89 H N -1.775 117.157 119.070 -0.229 0.000 2.750 89 H HA 0.250 4.801 4.556 -0.008 0.000 0.263 89 H C 1.294 176.553 175.328 -0.115 0.000 0.964 89 H CA 0.814 56.771 56.048 -0.153 0.000 1.205 89 H CB 0.381 30.087 29.762 -0.093 0.000 1.454 89 H HN 0.323 nan 8.280 nan 0.000 0.503 90 K N 0.415 120.808 120.400 -0.012 0.000 2.363 90 K HA 0.255 4.570 4.320 -0.009 0.000 0.215 90 K C 2.185 178.740 176.600 -0.075 0.000 1.179 90 K CA 0.033 56.298 56.287 -0.037 0.000 0.856 90 K CB -0.203 32.275 32.500 -0.037 0.000 1.371 90 K HN 0.078 nan 8.250 nan 0.000 0.455 91 L N 1.604 122.756 121.223 -0.118 0.000 2.093 91 L HA 0.028 4.363 4.340 -0.009 0.000 0.208 91 L C 0.172 177.040 176.870 -0.002 0.000 1.085 91 L CA 0.583 55.359 54.840 -0.106 0.000 0.755 91 L CB -0.592 41.337 42.059 -0.217 0.000 0.904 91 L HN 0.242 nan 8.230 nan 0.000 0.435 92 R N -0.234 120.253 120.500 -0.021 0.000 3.188 92 R HA -0.139 4.196 4.340 -0.009 0.000 0.247 92 R C -0.638 175.815 176.300 0.255 0.000 0.918 92 R CA -0.077 56.044 56.100 0.035 0.000 0.629 92 R CB -2.532 27.773 30.300 0.008 0.000 1.087 92 R HN 0.139 nan 8.270 nan 0.000 0.462 93 V N 1.731 121.813 119.914 0.281 0.000 2.427 93 V HA 0.015 4.130 4.120 -0.009 0.000 0.268 93 V C 1.200 177.458 176.094 0.274 0.000 1.046 93 V CA -0.163 62.155 62.300 0.030 0.000 0.970 93 V CB 1.229 32.920 31.823 -0.221 0.000 1.001 93 V HN 0.261 nan 8.190 nan 0.000 0.476 94 D N 6.760 127.276 120.400 0.194 0.000 2.458 94 D HA 0.053 4.688 4.640 -0.009 0.000 0.243 94 D C -1.488 174.885 176.300 0.121 0.000 1.146 94 D CA -1.267 52.849 54.000 0.193 0.000 0.877 94 D CB 1.926 42.849 40.800 0.205 0.000 1.176 94 D HN 0.244 nan 8.370 nan 0.000 0.461 95 P HA -0.231 nan 4.420 nan 0.000 0.220 95 P C 1.542 178.924 177.300 0.137 0.000 1.155 95 P CA 0.672 63.761 63.100 -0.019 0.000 0.880 95 P CB 0.259 31.834 31.700 -0.208 0.000 0.790 96 V N -0.333 119.614 119.914 0.054 0.000 2.392 96 V HA -0.296 3.819 4.120 -0.009 0.000 0.249 96 V C 1.456 177.558 176.094 0.014 0.000 1.059 96 V CA 2.333 64.647 62.300 0.023 0.000 1.051 96 V CB -1.203 30.626 31.823 0.010 0.000 0.658 96 V HN 0.156 nan 8.190 nan 0.000 0.455 97 N N -0.659 118.033 118.700 -0.012 0.000 2.520 97 N HA -0.061 4.674 4.740 -0.009 0.000 0.185 97 N C 1.396 176.750 175.510 -0.260 0.000 1.068 97 N CA 1.172 54.127 53.050 -0.158 0.000 0.911 97 N CB -0.255 38.088 38.487 -0.241 0.000 0.961 97 N HN 0.544 nan 8.380 nan 0.000 0.446 98 F N 1.155 121.031 119.950 -0.122 0.000 2.186 98 F HA -0.056 4.463 4.527 -0.012 0.000 0.299 98 F C 1.955 177.690 175.800 -0.109 0.000 1.090 98 F CA 0.897 58.828 58.000 -0.115 0.000 1.307 98 F CB 0.017 38.931 39.000 -0.144 0.000 1.019 98 F HN -0.126 nan 8.300 nan 0.000 0.489 99 K N 0.383 120.821 120.400 0.065 0.000 2.148 99 K HA -0.038 4.276 4.320 -0.009 0.000 0.204 99 K C 2.054 178.598 176.600 -0.094 0.000 1.050 99 K CA 1.034 57.312 56.287 -0.014 0.000 0.942 99 K CB -0.868 31.605 32.500 -0.044 0.000 0.724 99 K HN 0.289 nan 8.250 nan 0.000 0.446 100 L N -0.229 120.869 121.223 -0.208 0.000 2.162 100 L HA 0.005 4.340 4.340 -0.009 0.000 0.205 100 L C 2.112 178.893 176.870 -0.148 0.000 1.086 100 L CA 0.359 54.951 54.840 -0.412 0.000 0.778 100 L CB -0.371 41.321 42.059 -0.611 0.000 0.928 100 L HN 0.090 nan 8.230 nan 0.000 0.446 101 L N -0.559 120.596 121.223 -0.113 0.000 2.068 101 L HA -0.057 4.278 4.340 -0.009 0.000 0.204 101 L C 2.530 179.399 176.870 -0.001 0.000 1.076 101 L CA 1.608 56.411 54.840 -0.061 0.000 0.753 101 L CB -0.489 41.500 42.059 -0.117 0.000 0.910 101 L HN 0.015 nan 8.230 nan 0.000 0.439 102 S N -0.718 114.993 115.700 0.017 0.000 2.407 102 S HA -0.300 4.164 4.470 -0.009 0.000 0.235 102 S C 1.957 176.617 174.600 0.100 0.000 1.036 102 S CA 1.608 59.843 58.200 0.057 0.000 1.013 102 S CB -0.864 62.369 63.200 0.055 0.000 0.820 102 S HN 0.717 nan 8.310 nan 0.000 0.476 103 H N -0.001 119.086 119.070 0.028 0.000 2.363 103 H HA -0.030 4.519 4.556 -0.010 0.000 0.301 103 H C 1.897 177.271 175.328 0.078 0.000 1.074 103 H CA 1.553 57.640 56.048 0.066 0.000 1.354 103 H CB -0.275 29.530 29.762 0.072 0.000 1.397 103 H HN 0.414 nan 8.280 nan 0.000 0.516 104 C N 0.890 120.178 119.300 -0.020 0.000 2.432 104 C HA -0.060 4.395 4.460 -0.009 0.000 0.282 104 C C 2.810 177.739 174.990 -0.101 0.000 1.388 104 C CA -0.017 58.944 59.018 -0.095 0.000 1.777 104 C CB -0.960 26.789 27.740 0.016 0.000 1.882 104 C HN 0.458 nan 8.230 nan 0.000 0.520 105 L N -0.180 121.021 121.223 -0.037 0.000 2.044 105 L HA 0.003 4.338 4.340 -0.009 0.000 0.205 105 L C 2.325 179.185 176.870 -0.017 0.000 1.075 105 L CA 1.526 56.376 54.840 0.016 0.000 0.747 105 L CB -1.319 40.794 42.059 0.091 0.000 0.903 105 L HN 0.159 nan 8.230 nan 0.000 0.435 106 L N -1.238 119.974 121.223 -0.018 0.000 2.012 106 L HA -0.180 4.155 4.340 -0.009 0.000 0.210 106 L C 2.499 179.197 176.870 -0.287 0.000 1.073 106 L CA 1.414 56.227 54.840 -0.046 0.000 0.748 106 L CB -0.687 41.419 42.059 0.078 0.000 0.891 106 L HN 0.019 nan 8.230 nan 0.000 0.431 107 V N -1.100 118.635 119.914 -0.298 0.000 2.261 107 V HA -0.321 3.793 4.120 -0.009 0.000 0.246 107 V C 2.427 178.327 176.094 -0.324 0.000 1.047 107 V CA 2.212 64.307 62.300 -0.342 0.000 1.015 107 V CB -0.968 30.650 31.823 -0.341 0.000 0.642 107 V HN 0.503 nan 8.190 nan 0.000 0.446 108 T N 0.657 115.068 114.554 -0.239 0.000 2.665 108 T HA -0.194 4.150 4.350 -0.009 0.000 0.268 108 T C 1.877 176.399 174.700 -0.297 0.000 1.035 108 T CA 1.791 63.771 62.100 -0.200 0.000 1.151 108 T CB -0.366 68.423 68.868 -0.131 0.000 0.862 108 T HN 0.297 nan 8.240 nan 0.000 0.438 109 L N 0.639 121.662 121.223 -0.333 0.000 2.093 109 L HA -0.045 4.289 4.340 -0.009 0.000 0.208 109 L C 3.098 179.648 176.870 -0.533 0.000 1.085 109 L CA 1.036 55.658 54.840 -0.364 0.000 0.755 109 L CB -0.767 41.200 42.059 -0.153 0.000 0.904 109 L HN 0.255 nan 8.230 nan 0.000 0.435 110 A N 0.408 122.701 122.820 -0.877 0.000 1.883 110 A HA -0.210 4.104 4.320 -0.009 0.000 0.217 110 A C 2.467 179.714 177.584 -0.561 0.000 1.186 110 A CA 1.880 53.201 52.037 -1.192 0.000 0.624 110 A CB -0.718 17.565 19.000 -1.196 0.000 0.822 110 A HN 0.401 nan 8.150 nan 0.000 0.444 111 A N -2.397 120.144 122.820 -0.465 0.000 2.172 111 A HA -0.083 4.231 4.320 -0.009 0.000 0.216 111 A C 1.844 179.127 177.584 -0.502 0.000 1.154 111 A CA 1.401 53.184 52.037 -0.423 0.000 0.701 111 A CB -0.566 18.176 19.000 -0.430 0.000 0.789 111 A HN 0.687 nan 8.150 nan 0.000 0.465 112 H N -1.874 116.974 119.070 -0.371 0.000 3.058 112 H HA 0.326 4.877 4.556 -0.010 0.000 0.258 112 H C 0.097 175.296 175.328 -0.215 0.000 1.015 112 H CA 0.238 56.084 56.048 -0.336 0.000 1.210 112 H CB 0.547 29.876 29.762 -0.721 0.000 1.481 112 H HN 0.313 nan 8.280 nan 0.000 0.492 113 L N 2.726 123.886 121.223 -0.104 0.000 2.999 113 L HA 0.187 4.521 4.340 -0.009 0.000 0.263 113 L C -1.625 175.246 176.870 0.002 0.000 1.320 113 L CA -1.232 53.590 54.840 -0.030 0.000 0.913 113 L CB 0.925 42.987 42.059 0.004 0.000 1.296 113 L HN -0.059 nan 8.230 nan 0.000 0.546 114 P HA -0.315 nan 4.420 nan 0.000 0.214 114 P C 1.589 178.919 177.300 0.051 0.000 1.172 114 P CA 2.135 65.231 63.100 -0.007 0.000 0.925 114 P CB 0.337 32.020 31.700 -0.028 0.000 0.793 115 A N 0.503 123.344 122.820 0.036 0.000 1.908 115 A HA -0.205 4.109 4.320 -0.009 0.000 0.218 115 A C 2.047 179.668 177.584 0.061 0.000 1.181 115 A CA 1.953 54.015 52.037 0.042 0.000 0.627 115 A CB -0.944 18.070 19.000 0.024 0.000 0.818 115 A HN 0.294 nan 8.150 nan 0.000 0.445 116 E N -1.444 118.805 120.200 0.082 0.000 2.385 116 E HA 0.015 4.359 4.350 -0.009 0.000 0.194 116 E C 0.073 176.760 176.600 0.145 0.000 1.013 116 E CA -0.059 56.397 56.400 0.094 0.000 0.866 116 E CB -0.302 29.455 29.700 0.094 0.000 0.832 116 E HN 0.564 nan 8.360 nan 0.000 0.500 117 F N 3.197 123.148 119.950 0.002 0.000 2.640 117 F HA 0.150 4.668 4.527 -0.015 0.000 0.354 117 F C 0.305 176.124 175.800 0.032 0.000 1.213 117 F CA 0.001 58.006 58.000 0.007 0.000 1.314 117 F CB -0.024 38.957 39.000 -0.032 0.000 1.679 117 F HN -0.306 nan 8.300 nan 0.000 0.622 118 T N 3.740 118.251 114.554 -0.071 0.000 2.828 118 T HA 0.101 4.446 4.350 -0.009 0.000 0.290 118 T C -1.232 173.358 174.700 -0.184 0.000 1.019 118 T CA -1.078 60.970 62.100 -0.086 0.000 1.031 118 T CB 1.276 70.113 68.868 -0.051 0.000 1.001 118 T HN 0.178 nan 8.240 nan 0.000 0.531 119 P HA -0.101 nan 4.420 nan 0.000 0.213 119 P C 1.333 178.556 177.300 -0.129 0.000 1.170 119 P CA 1.435 64.467 63.100 -0.113 0.000 0.898 119 P CB -0.159 31.499 31.700 -0.071 0.000 0.787 120 A N -0.553 122.212 122.820 -0.091 0.000 1.884 120 A HA -0.219 4.096 4.320 -0.009 0.000 0.219 120 A C 2.421 179.962 177.584 -0.071 0.000 1.197 120 A CA 2.508 54.503 52.037 -0.069 0.000 0.637 120 A CB -1.832 17.140 19.000 -0.045 0.000 0.827 120 A HN 0.078 nan 8.150 nan 0.000 0.450 121 V N -0.613 119.246 119.914 -0.091 0.000 2.515 121 V HA -0.252 3.862 4.120 -0.009 0.000 0.250 121 V C 2.375 178.383 176.094 -0.142 0.000 1.058 121 V CA 2.177 64.428 62.300 -0.082 0.000 1.064 121 V CB -1.036 30.756 31.823 -0.052 0.000 0.675 121 V HN 0.866 nan 8.190 nan 0.000 0.461 122 H N 0.267 119.043 119.070 -0.490 0.000 2.353 122 H HA -0.162 4.404 4.556 0.017 0.000 0.300 122 H C 2.268 177.488 175.328 -0.179 0.000 1.090 122 H CA 1.369 57.053 56.048 -0.607 0.000 1.327 122 H CB 0.111 29.388 29.762 -0.809 0.000 1.383 122 H HN 0.412 nan 8.280 nan 0.000 0.508 123 A N 0.347 123.144 122.820 -0.038 0.000 1.865 123 A HA -0.207 4.108 4.320 -0.009 0.000 0.217 123 A C 2.609 180.217 177.584 0.040 0.000 1.191 123 A CA 1.954 53.965 52.037 -0.043 0.000 0.623 123 A CB -1.014 17.935 19.000 -0.085 0.000 0.826 123 A HN 0.516 nan 8.150 nan 0.000 0.444 124 S N -0.184 115.539 115.700 0.038 0.000 2.359 124 S HA -0.142 4.323 4.470 -0.009 0.000 0.224 124 S C 1.854 176.544 174.600 0.150 0.000 1.035 124 S CA 1.626 59.867 58.200 0.069 0.000 1.018 124 S CB -0.498 62.721 63.200 0.032 0.000 0.876 124 S HN 0.480 nan 8.310 nan 0.000 0.448 125 L N 0.847 122.176 121.223 0.178 0.000 2.093 125 L HA -0.134 4.201 4.340 -0.009 0.000 0.208 125 L C 2.356 179.397 176.870 0.285 0.000 1.085 125 L CA 1.312 56.321 54.840 0.282 0.000 0.755 125 L CB -0.499 41.741 42.059 0.301 0.000 0.904 125 L HN 0.257 nan 8.230 nan 0.000 0.435 126 D N 0.110 120.653 120.400 0.238 0.000 2.117 126 D HA -0.182 4.453 4.640 -0.009 0.000 0.197 126 D C 2.162 178.537 176.300 0.124 0.000 0.987 126 D CA 1.300 55.417 54.000 0.194 0.000 0.829 126 D CB 0.206 41.130 40.800 0.207 0.000 0.961 126 D HN 0.111 nan 8.370 nan 0.000 0.460 127 K N -0.861 119.609 120.400 0.117 0.000 2.097 127 K HA -0.086 4.229 4.320 -0.009 0.000 0.205 127 K C 1.955 178.605 176.600 0.084 0.000 1.050 127 K CA 0.589 56.923 56.287 0.077 0.000 0.938 127 K CB -0.255 32.288 32.500 0.072 0.000 0.718 127 K HN 0.143 nan 8.250 nan 0.000 0.442 128 F N 2.179 122.135 119.950 0.009 0.000 2.026 128 F HA -0.221 4.298 4.527 -0.013 0.000 0.296 128 F C 1.788 177.575 175.800 -0.021 0.000 1.133 128 F CA 1.514 59.507 58.000 -0.012 0.000 1.188 128 F CB -0.527 38.469 39.000 -0.007 0.000 0.968 128 F HN -0.128 nan 8.300 nan 0.000 0.476 129 L N -0.050 121.052 121.223 -0.201 0.000 2.079 129 L HA -0.241 4.094 4.340 -0.009 0.000 0.210 129 L C 2.729 179.469 176.870 -0.218 0.000 1.081 129 L CA 1.230 55.913 54.840 -0.262 0.000 0.752 129 L CB -1.242 40.802 42.059 -0.025 0.000 0.896 129 L HN 0.315 nan 8.230 nan 0.000 0.433 130 A N -0.010 122.735 122.820 -0.125 0.000 1.972 130 A HA -0.182 4.133 4.320 -0.009 0.000 0.219 130 A C 2.486 179.975 177.584 -0.157 0.000 1.169 130 A CA 1.933 53.907 52.037 -0.103 0.000 0.635 130 A CB -0.480 18.489 19.000 -0.051 0.000 0.810 130 A HN 0.533 nan 8.150 nan 0.000 0.446 131 S N -0.762 114.820 115.700 -0.197 0.000 2.425 131 S HA -0.025 4.440 4.470 -0.009 0.000 0.225 131 S C 1.684 176.124 174.600 -0.267 0.000 1.024 131 S CA 0.967 59.050 58.200 -0.195 0.000 0.951 131 S CB -0.592 62.532 63.200 -0.128 0.000 0.796 131 S HN 0.198 nan 8.310 nan 0.000 0.498 132 V N 2.654 122.327 119.914 -0.403 0.000 2.343 132 V HA -0.149 3.965 4.120 -0.009 0.000 0.247 132 V C 2.722 178.650 176.094 -0.276 0.000 1.051 132 V CA 2.146 64.228 62.300 -0.364 0.000 1.036 132 V CB -1.000 30.518 31.823 -0.509 0.000 0.654 132 V HN 0.558 nan 8.190 nan 0.000 0.451 133 S N -0.679 114.874 115.700 -0.246 0.000 2.402 133 S HA -0.187 4.278 4.470 -0.009 0.000 0.229 133 S C 2.025 176.355 174.600 -0.451 0.000 1.021 133 S CA 1.748 59.761 58.200 -0.312 0.000 0.974 133 S CB -0.393 62.716 63.200 -0.151 0.000 0.800 133 S HN 0.645 nan 8.310 nan 0.000 0.484 134 T N 2.202 116.571 114.554 -0.308 0.000 2.777 134 T HA -0.025 4.320 4.350 -0.009 0.000 0.266 134 T C 1.958 176.512 174.700 -0.243 0.000 1.040 134 T CA 1.034 62.977 62.100 -0.261 0.000 1.141 134 T CB -0.347 68.416 68.868 -0.175 0.000 0.868 134 T HN 0.173 nan 8.240 nan 0.000 0.444 135 V N 1.721 121.503 119.914 -0.221 0.000 2.237 135 V HA -0.108 4.007 4.120 -0.009 0.000 0.245 135 V C 2.480 178.455 176.094 -0.198 0.000 1.046 135 V CA 1.539 63.736 62.300 -0.172 0.000 1.007 135 V CB -0.673 31.062 31.823 -0.145 0.000 0.638 135 V HN 0.453 nan 8.190 nan 0.000 0.445 136 L N 0.697 121.754 121.223 -0.277 0.000 2.261 136 L HA -0.146 4.189 4.340 -0.009 0.000 0.216 136 L C 2.200 178.890 176.870 -0.300 0.000 1.114 136 L CA 1.973 56.627 54.840 -0.310 0.000 0.777 136 L CB -0.902 40.908 42.059 -0.414 0.000 0.910 136 L HN 0.625 nan 8.230 nan 0.000 0.440 137 T N -5.434 108.865 114.554 -0.424 0.000 3.085 137 T HA 0.066 4.411 4.350 -0.009 0.000 0.264 137 T C 1.683 176.315 174.700 -0.113 0.000 1.019 137 T CA 0.318 62.169 62.100 -0.415 0.000 0.910 137 T CB 0.191 68.547 68.868 -0.853 0.000 1.059 137 T HN 0.303 nan 8.240 nan 0.000 0.542 138 S N 1.922 117.571 115.700 -0.085 0.000 2.419 138 S HA 0.016 4.481 4.470 -0.009 0.000 0.233 138 S C 1.488 176.109 174.600 0.035 0.000 1.016 138 S CA 0.442 58.615 58.200 -0.044 0.000 0.974 138 S CB -0.454 62.709 63.200 -0.062 0.000 0.786 138 S HN 0.555 nan 8.310 nan 0.000 0.492 139 K N -0.359 120.089 120.400 0.080 0.000 2.498 139 K HA 0.308 4.623 4.320 -0.009 0.000 0.207 139 K C 0.143 176.800 176.600 0.095 0.000 1.033 139 K CA -0.287 56.034 56.287 0.057 0.000 1.138 139 K CB 0.089 32.560 32.500 -0.048 0.000 0.860 139 K HN 0.247 nan 8.250 nan 0.000 0.490 140 Y N 1.671 121.949 120.300 -0.037 0.000 2.242 140 Y HA -0.137 4.410 4.550 -0.006 0.000 0.291 140 Y C 1.171 177.097 175.900 0.044 0.000 1.137 140 Y CA 0.966 59.065 58.100 -0.002 0.000 1.181 140 Y CB 0.190 38.640 38.460 -0.018 0.000 0.989 140 Y HN 0.135 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.610 120.500 0.183 0.000 2.786 141 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 141 R CA 0.000 56.166 56.100 0.110 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535