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 3qje_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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 3.219 124.458 121.223 0.027 0.000 2.325 2 L HA 0.465 4.805 4.340 0.000 0.000 0.284 2 L C 0.900 177.784 176.870 0.023 0.000 1.089 2 L CA 0.613 55.477 54.840 0.040 0.000 0.836 2 L CB 1.340 43.441 42.059 0.070 0.000 1.184 2 L HN 0.502 nan 8.230 nan 0.000 0.444 3 S N 3.539 119.249 115.700 0.016 0.000 2.614 3 S HA 0.293 4.763 4.470 0.000 0.000 0.265 3 S C -1.793 172.810 174.600 0.004 0.000 1.303 3 S CA -1.163 57.041 58.200 0.007 0.000 1.000 3 S CB 1.036 64.238 63.200 0.004 0.000 0.935 3 S HN 0.368 nan 8.310 nan 0.000 0.551 4 P HA -0.031 nan 4.420 nan 0.000 0.218 4 P C 1.494 178.791 177.300 -0.006 0.000 1.148 4 P CA 1.813 64.911 63.100 -0.004 0.000 0.822 4 P CB -0.282 31.416 31.700 -0.004 0.000 0.784 5 A N -0.062 122.755 122.820 -0.004 0.000 1.898 5 A HA -0.200 4.120 4.320 0.000 0.000 0.216 5 A C 2.013 179.593 177.584 -0.007 0.000 1.181 5 A CA 1.870 53.904 52.037 -0.006 0.000 0.620 5 A CB -1.305 17.692 19.000 -0.006 0.000 0.819 5 A HN 0.088 nan 8.150 nan 0.000 0.442 6 D N 0.010 120.409 120.400 -0.002 0.000 2.117 6 D HA -0.134 4.506 4.640 0.000 0.000 0.197 6 D C 1.918 178.205 176.300 -0.020 0.000 0.987 6 D CA 1.454 55.456 54.000 0.002 0.000 0.829 6 D CB -0.262 40.553 40.800 0.025 0.000 0.961 6 D HN 0.510 nan 8.370 nan 0.000 0.460 7 K N 0.173 120.559 120.400 -0.023 0.000 2.026 7 K HA -0.072 4.248 4.320 0.000 0.000 0.208 7 K C 2.256 178.822 176.600 -0.056 0.000 1.048 7 K CA 1.217 57.474 56.287 -0.051 0.000 0.929 7 K CB -0.272 32.211 32.500 -0.029 0.000 0.713 7 K HN 0.021 nan 8.250 nan 0.000 0.439 8 T N 1.615 116.151 114.554 -0.030 0.000 2.635 8 T HA -0.142 4.208 4.350 0.000 0.000 0.267 8 T C 1.637 176.326 174.700 -0.018 0.000 1.040 8 T CA 1.553 63.641 62.100 -0.021 0.000 1.156 8 T CB -0.325 68.537 68.868 -0.011 0.000 0.863 8 T HN 0.197 nan 8.240 nan 0.000 0.430 9 N N 0.750 119.440 118.700 -0.017 0.000 2.069 9 N HA -0.072 4.668 4.740 0.000 0.000 0.191 9 N C 1.991 177.496 175.510 -0.008 0.000 1.031 9 N CA 0.800 53.847 53.050 -0.005 0.000 0.852 9 N CB -0.828 37.657 38.487 -0.003 0.000 1.018 9 N HN 0.196 nan 8.380 nan 0.000 0.423 10 V N 1.826 121.699 119.914 -0.067 0.000 2.261 10 V HA -0.228 3.893 4.120 0.000 0.000 0.246 10 V C 2.228 178.277 176.094 -0.075 0.000 1.047 10 V CA 1.570 63.776 62.300 -0.156 0.000 1.015 10 V CB -0.380 31.158 31.823 -0.475 0.000 0.642 10 V HN 0.331 nan 8.190 nan 0.000 0.446 11 K N 0.132 120.487 120.400 -0.075 0.000 2.063 11 K HA -0.197 4.123 4.320 0.000 0.000 0.208 11 K C 2.312 178.946 176.600 0.056 0.000 1.048 11 K CA 1.589 57.875 56.287 -0.001 0.000 0.928 11 K CB -0.492 31.998 32.500 -0.017 0.000 0.713 11 K HN 0.486 nan 8.250 nan 0.000 0.442 12 A N 1.664 124.508 122.820 0.039 0.000 1.865 12 A HA -0.170 4.150 4.320 0.000 0.000 0.217 12 A C 2.426 180.058 177.584 0.081 0.000 1.191 12 A CA 2.093 54.161 52.037 0.050 0.000 0.623 12 A CB -0.830 18.192 19.000 0.036 0.000 0.826 12 A HN 0.358 nan 8.150 nan 0.000 0.444 13 A N -1.884 121.000 122.820 0.107 0.000 1.877 13 A HA -0.181 4.139 4.320 0.000 0.000 0.216 13 A C 2.162 179.852 177.584 0.176 0.000 1.186 13 A CA 1.374 53.501 52.037 0.150 0.000 0.620 13 A CB -0.858 18.260 19.000 0.196 0.000 0.822 13 A HN 0.832 nan 8.150 nan 0.000 0.443 14 W N 0.756 122.059 121.300 0.005 0.000 2.467 14 W HA -0.063 4.597 4.660 -0.000 0.000 0.275 14 W C 2.047 178.573 176.519 0.013 0.000 1.239 14 W CA 1.135 58.488 57.345 0.013 0.000 1.266 14 W CB -0.297 29.140 29.460 -0.037 0.000 1.112 14 W HN 0.403 nan 8.180 nan 0.000 0.576 15 G N 1.184 110.068 108.800 0.140 0.000 2.446 15 G HA2 -0.373 3.587 3.960 0.000 0.000 0.217 15 G HA3 -0.373 3.587 3.960 0.000 0.000 0.217 15 G C 1.445 176.339 174.900 -0.009 0.000 1.168 15 G CA 1.547 46.680 45.100 0.055 0.000 0.771 15 G HN 0.142 nan 8.290 nan 0.000 0.551 16 K N 0.453 120.856 120.400 0.006 0.000 2.063 16 K HA -0.039 4.281 4.320 0.000 0.000 0.208 16 K C 2.526 179.100 176.600 -0.042 0.000 1.048 16 K CA 1.352 57.639 56.287 -0.000 0.000 0.928 16 K CB -0.831 31.687 32.500 0.030 0.000 0.713 16 K HN 0.161 nan 8.250 nan 0.000 0.442 17 V N 0.295 120.136 119.914 -0.121 0.000 2.317 17 V HA -0.236 3.884 4.120 0.000 0.000 0.251 17 V C 1.869 177.791 176.094 -0.286 0.000 1.065 17 V CA 1.823 63.963 62.300 -0.267 0.000 1.049 17 V CB -1.619 29.828 31.823 -0.626 0.000 0.651 17 V HN 0.727 nan 8.190 nan 0.000 0.450 18 G N 0.137 108.780 108.800 -0.261 0.000 2.672 18 G HA2 -0.377 3.583 3.960 0.000 0.000 0.324 18 G HA3 -0.377 3.583 3.960 0.000 0.000 0.324 18 G C 1.106 175.856 174.900 -0.249 0.000 1.286 18 G CA 0.973 45.965 45.100 -0.179 0.000 1.004 18 G HN 1.249 nan 8.290 nan 0.000 0.548 19 A N -1.048 121.622 122.820 -0.250 0.000 2.209 19 A HA 0.166 4.486 4.320 0.000 0.000 0.212 19 A C 1.775 179.075 177.584 -0.473 0.000 1.158 19 A CA 1.768 53.614 52.037 -0.319 0.000 0.742 19 A CB -0.487 18.329 19.000 -0.307 0.000 0.790 19 A HN 0.714 nan 8.150 nan 0.000 0.472 20 H N -0.711 118.061 119.070 -0.496 0.000 2.548 20 H HA 0.134 4.690 4.556 0.000 0.000 0.268 20 H C 2.394 177.153 175.328 -0.949 0.000 0.975 20 H CA 0.695 56.266 56.048 -0.796 0.000 1.195 20 H CB -0.121 28.905 29.762 -1.227 0.000 1.397 20 H HN 0.564 nan 8.280 nan 0.000 0.572 21 A N 1.298 123.745 122.820 -0.621 0.000 1.915 21 A HA -0.240 4.080 4.320 0.000 0.000 0.220 21 A C 2.798 180.254 177.584 -0.213 0.000 1.198 21 A CA 1.998 53.741 52.037 -0.490 0.000 0.647 21 A CB -1.292 17.529 19.000 -0.298 0.000 0.825 21 A HN 0.483 nan 8.150 nan 0.000 0.456 22 G N -0.828 107.876 108.800 -0.160 0.000 2.433 22 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 22 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 22 G C 1.498 176.371 174.900 -0.045 0.000 1.186 22 G CA 1.179 46.242 45.100 -0.062 0.000 0.779 22 G HN 0.730 nan 8.290 nan 0.000 0.543 23 E N -0.336 119.808 120.200 -0.094 0.000 2.085 23 E HA -0.174 4.176 4.350 0.000 0.000 0.194 23 E C 2.114 178.800 176.600 0.143 0.000 0.994 23 E CA 0.889 57.293 56.400 0.006 0.000 0.801 23 E CB -0.382 29.321 29.700 0.004 0.000 0.743 23 E HN 0.735 nan 8.360 nan 0.000 0.453 24 Y N -0.150 120.078 120.300 -0.120 0.000 2.242 24 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 24 Y C 2.581 178.458 175.900 -0.038 0.000 1.137 24 Y CA 0.089 58.114 58.100 -0.126 0.000 1.181 24 Y CB -0.255 38.077 38.460 -0.213 0.000 0.989 24 Y HN 0.244 nan 8.280 nan 0.000 0.527 25 G N 0.353 109.240 108.800 0.145 0.000 2.446 25 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 25 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 25 G C 1.855 176.778 174.900 0.039 0.000 1.168 25 G CA 1.063 46.220 45.100 0.094 0.000 0.771 25 G HN 0.442 nan 8.290 nan 0.000 0.551 26 A N 0.640 123.488 122.820 0.047 0.000 1.902 26 A HA -0.028 4.292 4.320 0.000 0.000 0.217 26 A C 2.170 179.781 177.584 0.046 0.000 1.181 26 A CA 2.032 54.095 52.037 0.044 0.000 0.623 26 A CB -0.499 18.529 19.000 0.048 0.000 0.818 26 A HN 0.508 nan 8.150 nan 0.000 0.443 27 E N -0.024 120.217 120.200 0.068 0.000 2.110 27 E HA -0.145 4.205 4.350 0.000 0.000 0.193 27 E C 2.064 178.674 176.600 0.016 0.000 0.988 27 E CA 1.105 57.544 56.400 0.065 0.000 0.804 27 E CB -0.262 29.493 29.700 0.091 0.000 0.745 27 E HN 0.536 nan 8.360 nan 0.000 0.458 28 A N 0.903 123.725 122.820 0.003 0.000 1.898 28 A HA -0.125 4.195 4.320 0.000 0.000 0.216 28 A C 2.185 179.700 177.584 -0.115 0.000 1.181 28 A CA 1.107 53.122 52.037 -0.037 0.000 0.620 28 A CB -0.587 18.410 19.000 -0.004 0.000 0.819 28 A HN 0.302 nan 8.150 nan 0.000 0.442 29 L N -0.784 120.341 121.223 -0.164 0.000 2.046 29 L HA -0.202 4.138 4.340 0.000 0.000 0.208 29 L C 2.641 179.243 176.870 -0.447 0.000 1.077 29 L CA 1.837 56.424 54.840 -0.423 0.000 0.747 29 L CB -0.528 41.354 42.059 -0.295 0.000 0.896 29 L HN 0.592 nan 8.230 nan 0.000 0.432 30 E N 0.513 120.669 120.200 -0.074 0.000 2.058 30 E HA -0.263 4.087 4.350 0.000 0.000 0.194 30 E C 2.369 178.987 176.600 0.030 0.000 0.997 30 E CA 1.321 57.776 56.400 0.091 0.000 0.801 30 E CB 0.060 29.845 29.700 0.142 0.000 0.746 30 E HN 0.355 nan 8.360 nan 0.000 0.450 31 R N -0.049 120.438 120.500 -0.021 0.000 2.091 31 R HA -0.156 4.184 4.340 0.000 0.000 0.238 31 R C 2.575 178.871 176.300 -0.005 0.000 1.136 31 R CA 1.822 57.910 56.100 -0.019 0.000 0.959 31 R CB -0.371 29.910 30.300 -0.032 0.000 0.856 31 R HN 0.365 nan 8.270 nan 0.000 0.437 32 M N 0.028 119.595 119.600 -0.055 0.000 2.086 32 M HA -0.167 4.313 4.480 0.000 0.000 0.261 32 M C 1.466 177.810 176.300 0.072 0.000 1.067 32 M CA 1.787 57.111 55.300 0.040 0.000 1.116 32 M CB -0.043 32.441 32.600 -0.194 0.000 1.348 32 M HN 0.015 nan 8.290 nan 0.000 0.407 33 F N 0.706 120.710 119.950 0.090 0.000 2.171 33 F HA -0.177 4.350 4.527 0.000 0.000 0.300 33 F C 2.092 177.915 175.800 0.040 0.000 1.090 33 F CA 1.224 59.261 58.000 0.062 0.000 1.293 33 F CB -1.092 37.914 39.000 0.010 0.000 1.013 33 F HN 0.163 nan 8.300 nan 0.000 0.486 34 L N -1.610 119.713 121.223 0.167 0.000 2.131 34 L HA -0.111 4.229 4.340 0.000 0.000 0.206 34 L C 2.354 179.185 176.870 -0.065 0.000 1.087 34 L CA 1.066 55.938 54.840 0.054 0.000 0.767 34 L CB -0.769 41.305 42.059 0.026 0.000 0.917 34 L HN 0.000 nan 8.230 nan 0.000 0.441 35 S N -0.826 114.762 115.700 -0.185 0.000 2.425 35 S HA 0.075 4.545 4.470 0.000 0.000 0.225 35 S C 0.406 174.496 174.600 -0.849 0.000 1.024 35 S CA 0.730 58.580 58.200 -0.584 0.000 0.951 35 S CB 0.073 62.767 63.200 -0.843 0.000 0.796 35 S HN 0.211 nan 8.310 nan 0.000 0.498 36 F N 0.512 120.513 119.950 0.086 0.000 2.660 36 F HA 0.388 4.915 4.527 -0.000 0.000 0.352 36 F C -2.333 173.549 175.800 0.137 0.000 1.257 36 F CA -2.055 56.002 58.000 0.095 0.000 1.200 36 F CB 1.261 40.312 39.000 0.086 0.000 1.473 36 F HN -0.071 nan 8.300 nan 0.000 0.561 37 P HA -0.200 nan 4.420 nan 0.000 0.217 37 P C 1.866 179.290 177.300 0.205 0.000 1.148 37 P CA 1.873 65.085 63.100 0.187 0.000 0.828 37 P CB -0.048 31.717 31.700 0.108 0.000 0.783 38 T N -3.888 110.790 114.554 0.207 0.000 2.897 38 T HA -0.175 4.175 4.350 0.000 0.000 0.271 38 T C 1.651 176.496 174.700 0.240 0.000 1.084 38 T CA 1.896 64.103 62.100 0.177 0.000 1.123 38 T CB -1.753 67.211 68.868 0.160 0.000 0.865 38 T HN 0.240 nan 8.240 nan 0.000 0.496 39 T N -0.134 114.629 114.554 0.349 0.000 3.035 39 T HA 0.081 4.431 4.350 0.000 0.000 0.268 39 T C 1.769 176.838 174.700 0.615 0.000 1.109 39 T CA 0.470 62.867 62.100 0.495 0.000 1.119 39 T CB -0.416 68.717 68.868 0.440 0.000 0.900 39 T HN 0.451 nan 8.240 nan 0.000 0.503 40 K N 1.426 122.081 120.400 0.425 0.000 2.360 40 K HA -0.070 4.250 4.320 0.000 0.000 0.201 40 K C 2.610 179.313 176.600 0.172 0.000 1.046 40 K CA 1.540 57.966 56.287 0.232 0.000 0.945 40 K CB -0.540 31.992 32.500 0.054 0.000 0.750 40 K HN 0.698 nan 8.250 nan 0.000 0.464 41 T N -1.437 113.167 114.554 0.083 0.000 2.897 41 T HA -0.192 4.158 4.350 0.000 0.000 0.271 41 T C 1.544 176.084 174.700 -0.267 0.000 1.084 41 T CA 1.054 63.068 62.100 -0.143 0.000 1.123 41 T CB -0.384 68.306 68.868 -0.296 0.000 0.865 41 T HN 0.221 nan 8.240 nan 0.000 0.496 42 Y N 0.077 120.393 120.300 0.028 0.000 2.490 42 Y HA 0.407 4.957 4.550 -0.000 0.000 0.281 42 Y C 0.462 176.010 175.900 -0.587 0.000 1.174 42 Y CA -0.738 57.196 58.100 -0.276 0.000 1.295 42 Y CB 0.010 38.235 38.460 -0.393 0.000 1.062 42 Y HN 0.243 nan 8.280 nan 0.000 0.522 43 F N 0.241 120.155 119.950 -0.061 0.000 2.679 43 F HA 0.350 4.877 4.527 -0.000 0.000 0.354 43 F C -1.858 173.807 175.800 -0.224 0.000 1.423 43 F CA -2.276 55.505 58.000 -0.364 0.000 1.141 43 F CB 0.554 39.188 39.000 -0.610 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.144 nan 4.420 nan 0.000 0.233 44 P C 0.944 178.336 177.300 0.153 0.000 1.167 44 P CA 1.376 64.529 63.100 0.089 0.000 0.770 44 P CB -0.157 31.582 31.700 0.066 0.000 0.837 45 H N -2.808 116.320 119.070 0.096 0.000 2.529 45 H HA 0.289 4.845 4.556 0.000 0.000 0.277 45 H C -0.019 175.543 175.328 0.389 0.000 1.004 45 H CA -0.672 55.482 56.048 0.177 0.000 1.167 45 H CB -0.842 29.007 29.762 0.145 0.000 1.445 45 H HN 0.110 nan 8.280 nan 0.000 0.554 46 F N 1.431 121.219 119.950 -0.270 0.000 2.492 46 F HA 0.205 4.733 4.527 0.000 0.000 0.327 46 F C 0.394 176.118 175.800 -0.126 0.000 1.079 46 F CA -1.427 56.454 58.000 -0.198 0.000 0.967 46 F CB 1.870 40.737 39.000 -0.221 0.000 1.169 46 F HN -0.030 nan 8.300 nan 0.000 0.472 47 D N 3.353 123.756 120.400 0.005 0.000 2.317 47 D HA 0.165 4.805 4.640 0.000 0.000 0.252 47 D C 0.202 176.482 176.300 -0.033 0.000 1.174 47 D CA 0.167 54.152 54.000 -0.024 0.000 0.866 47 D CB 1.041 41.810 40.800 -0.052 0.000 1.127 47 D HN 0.483 nan 8.370 nan 0.000 0.467 48 L N 2.593 123.781 121.223 -0.059 0.000 2.667 48 L HA 0.088 4.428 4.340 0.000 0.000 0.232 48 L C 1.074 177.932 176.870 -0.020 0.000 1.138 48 L CA -0.333 54.441 54.840 -0.111 0.000 0.921 48 L CB -0.215 41.660 42.059 -0.306 0.000 1.180 48 L HN 0.286 nan 8.230 nan 0.000 0.487 49 S N -1.367 114.333 115.700 0.000 0.000 2.569 49 S HA -0.052 4.418 4.470 0.000 0.000 0.274 49 S C 0.135 174.779 174.600 0.074 0.000 1.353 49 S CA -0.425 57.800 58.200 0.042 0.000 1.023 49 S CB 0.274 63.492 63.200 0.030 0.000 0.876 49 S HN 0.332 nan 8.310 nan 0.000 0.540 50 H N 0.699 119.784 119.070 0.026 0.000 3.001 50 H HA 0.370 4.926 4.556 0.000 0.000 0.334 50 H C 1.574 176.917 175.328 0.025 0.000 1.034 50 H CA 1.550 57.618 56.048 0.033 0.000 1.420 50 H CB -0.304 29.473 29.762 0.025 0.000 1.405 50 H HN 1.157 nan 8.280 nan 0.000 0.593 51 G N 2.951 111.389 108.800 -0.603 0.000 2.176 51 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 51 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 51 G C 0.491 175.281 174.900 -0.184 0.000 0.979 51 G CA 0.404 45.234 45.100 -0.450 0.000 0.641 51 G HN 0.949 nan 8.290 nan 0.000 0.530 52 S N 0.598 116.228 115.700 -0.117 0.000 2.575 52 S HA 0.481 4.951 4.470 0.000 0.000 0.295 52 S C 1.893 176.444 174.600 -0.082 0.000 1.267 52 S CA 0.755 58.907 58.200 -0.080 0.000 1.074 52 S CB 0.875 64.041 63.200 -0.056 0.000 0.829 52 S HN 1.698 nan 8.310 nan 0.000 0.497 53 A N 4.784 127.550 122.820 -0.091 0.000 2.019 53 A HA -0.104 4.216 4.320 0.000 0.000 0.219 53 A C 2.136 179.648 177.584 -0.120 0.000 1.164 53 A CA 1.548 53.533 52.037 -0.085 0.000 0.644 53 A CB -0.552 18.403 19.000 -0.075 0.000 0.805 53 A HN 0.955 nan 8.150 nan 0.000 0.449 54 Q N -0.610 119.054 119.800 -0.228 0.000 2.084 54 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 54 Q C 2.081 177.952 176.000 -0.215 0.000 0.978 54 Q CA 1.620 57.146 55.803 -0.463 0.000 0.844 54 Q CB -0.292 27.841 28.738 -1.008 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.426 55 V N 0.759 120.661 119.914 -0.021 0.000 2.427 55 V HA -0.233 3.888 4.120 0.000 0.000 0.248 55 V C 1.930 178.115 176.094 0.152 0.000 1.051 55 V CA 1.627 64.053 62.300 0.211 0.000 1.048 55 V CB -0.318 31.626 31.823 0.200 0.000 0.666 55 V HN 0.191 nan 8.190 nan 0.000 0.456 56 K N 0.885 121.318 120.400 0.054 0.000 2.032 56 K HA -0.095 4.225 4.320 0.000 0.000 0.209 56 K C 2.156 178.795 176.600 0.065 0.000 1.048 56 K CA 1.591 57.901 56.287 0.038 0.000 0.927 56 K CB -1.121 31.377 32.500 -0.004 0.000 0.712 56 K HN 0.487 nan 8.250 nan 0.000 0.441 57 G N -0.471 108.369 108.800 0.067 0.000 2.421 57 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 57 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 57 G C 1.500 176.521 174.900 0.203 0.000 1.171 57 G CA 1.268 46.427 45.100 0.098 0.000 0.775 57 G HN 0.404 nan 8.290 nan 0.000 0.543 58 H N 1.076 120.261 119.070 0.192 0.000 2.353 58 H HA -0.010 4.546 4.556 0.000 0.000 0.300 58 H C 2.660 178.111 175.328 0.205 0.000 1.090 58 H CA 1.853 58.075 56.048 0.289 0.000 1.327 58 H CB -0.740 29.330 29.762 0.515 0.000 1.383 58 H HN 0.216 nan 8.280 nan 0.000 0.508 59 G N 0.394 109.221 108.800 0.046 0.000 2.440 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 59 G C 1.794 176.699 174.900 0.007 0.000 1.154 59 G CA 0.901 45.979 45.100 -0.036 0.000 0.767 59 G HN 0.471 nan 8.290 nan 0.000 0.552 60 K N 0.394 120.822 120.400 0.046 0.000 2.057 60 K HA -0.060 4.260 4.320 0.000 0.000 0.207 60 K C 2.521 179.166 176.600 0.076 0.000 1.049 60 K CA 1.281 57.600 56.287 0.053 0.000 0.931 60 K CB -0.136 32.393 32.500 0.048 0.000 0.714 60 K HN 0.215 nan 8.250 nan 0.000 0.440 61 K N 0.103 120.560 120.400 0.095 0.000 2.026 61 K HA -0.109 4.211 4.320 0.000 0.000 0.208 61 K C 2.044 178.704 176.600 0.100 0.000 1.048 61 K CA 1.425 57.785 56.287 0.122 0.000 0.929 61 K CB -0.116 32.503 32.500 0.199 0.000 0.713 61 K HN -0.019 nan 8.250 nan 0.000 0.439 62 V N 1.628 121.561 119.914 0.032 0.000 2.255 62 V HA -0.306 3.814 4.120 0.000 0.000 0.247 62 V C 2.424 178.579 176.094 0.102 0.000 1.051 62 V CA 2.170 64.482 62.300 0.020 0.000 1.018 62 V CB -0.805 30.947 31.823 -0.119 0.000 0.641 62 V HN 0.389 nan 8.190 nan 0.000 0.445 63 A N -0.095 122.811 122.820 0.144 0.000 1.908 63 A HA -0.292 4.028 4.320 0.000 0.000 0.218 63 A C 1.977 179.742 177.584 0.303 0.000 1.181 63 A CA 2.229 54.443 52.037 0.296 0.000 0.627 63 A CB -0.724 18.410 19.000 0.223 0.000 0.818 63 A HN 0.576 nan 8.150 nan 0.000 0.445 64 D N -0.028 120.483 120.400 0.185 0.000 2.144 64 D HA -0.043 4.597 4.640 0.000 0.000 0.199 64 D C 2.206 178.580 176.300 0.123 0.000 0.984 64 D CA 1.488 55.582 54.000 0.157 0.000 0.834 64 D CB -0.461 40.406 40.800 0.110 0.000 0.955 64 D HN 0.447 nan 8.370 nan 0.000 0.465 65 A N 0.610 123.487 122.820 0.096 0.000 1.933 65 A HA -0.102 4.219 4.320 0.000 0.000 0.218 65 A C 2.378 179.967 177.584 0.009 0.000 1.175 65 A CA 0.810 52.878 52.037 0.050 0.000 0.628 65 A CB -0.685 18.348 19.000 0.053 0.000 0.814 65 A HN 0.197 nan 8.150 nan 0.000 0.444 66 L N -0.857 120.363 121.223 -0.005 0.000 2.056 66 L HA -0.151 4.189 4.340 0.000 0.000 0.207 66 L C 2.788 179.492 176.870 -0.277 0.000 1.078 66 L CA 1.733 56.467 54.840 -0.176 0.000 0.749 66 L CB -1.009 40.843 42.059 -0.345 0.000 0.901 66 L HN 0.330 nan 8.230 nan 0.000 0.433 67 T N -0.616 113.923 114.554 -0.026 0.000 2.684 67 T HA -0.221 4.129 4.350 0.000 0.000 0.267 67 T C 1.788 176.530 174.700 0.070 0.000 1.036 67 T CA 1.661 63.833 62.100 0.120 0.000 1.148 67 T CB -0.393 68.705 68.868 0.384 0.000 0.863 67 T HN 0.369 nan 8.240 nan 0.000 0.436 68 N N 1.060 119.806 118.700 0.078 0.000 2.166 68 N HA -0.130 4.610 4.740 0.000 0.000 0.186 68 N C 2.106 177.675 175.510 0.099 0.000 1.019 68 N CA 1.412 54.512 53.050 0.082 0.000 0.856 68 N CB -0.175 38.317 38.487 0.008 0.000 0.993 68 N HN 0.397 nan 8.380 nan 0.000 0.426 69 A N 0.956 123.803 122.820 0.044 0.000 1.877 69 A HA -0.066 4.254 4.320 0.000 0.000 0.216 69 A C 2.522 180.196 177.584 0.149 0.000 1.186 69 A CA 1.368 53.461 52.037 0.093 0.000 0.620 69 A CB -0.916 18.126 19.000 0.070 0.000 0.822 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.011 119.920 119.914 0.028 0.000 2.324 70 V HA -0.305 3.815 4.120 0.000 0.000 0.250 70 V C 3.006 179.095 176.094 -0.010 0.000 1.060 70 V CA 2.082 64.309 62.300 -0.121 0.000 1.042 70 V CB -1.199 30.426 31.823 -0.329 0.000 0.650 70 V HN 0.626 nan 8.190 nan 0.000 0.450 71 A N -1.045 121.822 122.820 0.079 0.000 2.015 71 A HA -0.162 4.158 4.320 0.000 0.000 0.219 71 A C 1.528 179.081 177.584 -0.050 0.000 1.163 71 A CA 1.473 53.544 52.037 0.056 0.000 0.646 71 A CB -0.519 18.560 19.000 0.132 0.000 0.806 71 A HN 0.734 nan 8.150 nan 0.000 0.448 72 H N -1.859 117.217 119.070 0.010 0.000 2.481 72 H HA 0.301 4.857 4.556 0.000 0.000 0.273 72 H C 0.890 176.233 175.328 0.024 0.000 1.145 72 H CA -0.081 55.977 56.048 0.015 0.000 0.964 72 H CB 0.300 30.072 29.762 0.017 0.000 1.722 72 H HN 0.129 nan 8.280 nan 0.000 0.573 73 V N 0.059 120.031 119.914 0.097 0.000 3.383 73 V HA -0.130 3.990 4.120 0.000 0.000 0.272 73 V C 0.669 176.803 176.094 0.066 0.000 1.181 73 V CA 1.619 63.976 62.300 0.095 0.000 1.171 73 V CB -0.021 31.821 31.823 0.031 0.000 0.800 73 V HN 0.465 nan 8.190 nan 0.000 0.515 74 D N -0.221 120.208 120.400 0.048 0.000 2.388 74 D HA 0.097 4.737 4.640 0.000 0.000 0.208 74 D C 0.646 176.973 176.300 0.044 0.000 1.035 74 D CA 0.614 54.634 54.000 0.033 0.000 0.875 74 D CB 0.403 41.209 40.800 0.010 0.000 0.984 74 D HN 0.621 nan 8.370 nan 0.000 0.508 75 D N -0.083 120.361 120.400 0.074 0.000 2.656 75 D HA 0.195 4.835 4.640 0.000 0.000 0.303 75 D C 0.944 177.296 176.300 0.086 0.000 1.199 75 D CA -0.054 53.992 54.000 0.077 0.000 0.797 75 D CB 0.163 41.019 40.800 0.092 0.000 1.170 75 D HN -0.220 nan 8.370 nan 0.000 0.509 76 M N 0.499 120.132 119.600 0.054 0.000 2.248 76 M HA 0.113 4.593 4.480 0.000 0.000 0.265 76 M C -0.917 175.376 176.300 -0.012 0.000 1.079 76 M CA 0.847 56.164 55.300 0.029 0.000 1.150 76 M CB -0.600 32.009 32.600 0.016 0.000 1.366 76 M HN 0.185 nan 8.290 nan 0.000 0.433 77 P HA -0.158 nan 4.420 nan 0.000 0.216 77 P C 0.779 178.066 177.300 -0.021 0.000 1.150 77 P CA 1.426 64.510 63.100 -0.027 0.000 0.843 77 P CB -0.186 31.502 31.700 -0.020 0.000 0.787 78 N N -0.479 118.215 118.700 -0.010 0.000 2.171 78 N HA -0.087 4.653 4.740 0.000 0.000 0.184 78 N C 1.649 177.134 175.510 -0.041 0.000 1.021 78 N CA 1.263 54.306 53.050 -0.011 0.000 0.854 78 N CB -0.831 37.660 38.487 0.007 0.000 0.994 78 N HN -0.087 nan 8.380 nan 0.000 0.426 79 A N 0.222 122.998 122.820 -0.074 0.000 1.978 79 A HA -0.035 4.285 4.320 0.000 0.000 0.220 79 A C 1.766 179.286 177.584 -0.106 0.000 1.170 79 A CA 1.065 52.999 52.037 -0.171 0.000 0.636 79 A CB -0.570 18.257 19.000 -0.288 0.000 0.810 79 A HN 0.391 nan 8.150 nan 0.000 0.448 80 L N -0.826 120.358 121.223 -0.065 0.000 2.700 80 L HA 0.129 4.469 4.340 0.000 0.000 0.234 80 L C 2.169 179.029 176.870 -0.016 0.000 1.156 80 L CA 0.359 55.173 54.840 -0.044 0.000 0.946 80 L CB 0.121 42.140 42.059 -0.066 0.000 1.216 80 L HN 0.398 nan 8.230 nan 0.000 0.493 81 S N 0.957 116.650 115.700 -0.011 0.000 2.356 81 S HA -0.203 4.267 4.470 0.000 0.000 0.223 81 S C 2.219 176.840 174.600 0.035 0.000 1.032 81 S CA 1.674 59.880 58.200 0.009 0.000 1.005 81 S CB 0.116 63.321 63.200 0.008 0.000 0.867 81 S HN 0.511 nan 8.310 nan 0.000 0.449 82 A N 1.213 124.055 122.820 0.037 0.000 1.933 82 A HA 0.066 4.386 4.320 0.000 0.000 0.218 82 A C 2.220 179.861 177.584 0.095 0.000 1.175 82 A CA 1.300 53.372 52.037 0.058 0.000 0.628 82 A CB -0.723 18.305 19.000 0.047 0.000 0.814 82 A HN 0.579 nan 8.150 nan 0.000 0.444 83 L N -0.586 120.703 121.223 0.111 0.000 2.056 83 L HA -0.155 4.186 4.340 0.000 0.000 0.207 83 L C 2.862 179.891 176.870 0.265 0.000 1.078 83 L CA 1.379 56.349 54.840 0.218 0.000 0.749 83 L CB -0.447 41.706 42.059 0.156 0.000 0.901 83 L HN 0.338 nan 8.230 nan 0.000 0.433 84 S N -0.161 115.603 115.700 0.107 0.000 2.359 84 S HA -0.208 4.262 4.470 0.000 0.000 0.224 84 S C 1.503 176.144 174.600 0.068 0.000 1.035 84 S CA 1.595 59.840 58.200 0.074 0.000 1.018 84 S CB -0.314 62.895 63.200 0.016 0.000 0.876 84 S HN 0.450 nan 8.310 nan 0.000 0.448 85 D N 1.151 121.599 120.400 0.079 0.000 2.084 85 D HA -0.074 4.567 4.640 0.000 0.000 0.194 85 D C 1.929 178.269 176.300 0.067 0.000 0.990 85 D CA 0.650 54.712 54.000 0.105 0.000 0.826 85 D CB -0.611 40.273 40.800 0.140 0.000 0.971 85 D HN 0.205 nan 8.370 nan 0.000 0.453 86 L N 0.470 121.746 121.223 0.087 0.000 2.012 86 L HA -0.199 4.141 4.340 0.000 0.000 0.210 86 L C 2.016 178.840 176.870 -0.076 0.000 1.073 86 L CA 1.987 56.833 54.840 0.009 0.000 0.748 86 L CB -0.662 41.395 42.059 -0.004 0.000 0.891 86 L HN 0.071 nan 8.230 nan 0.000 0.431 87 H N -0.810 118.260 119.070 -0.000 0.000 2.363 87 H HA 0.095 4.651 4.556 0.000 0.000 0.301 87 H C 2.160 177.327 175.328 -0.268 0.000 1.074 87 H CA 1.374 57.439 56.048 0.029 0.000 1.354 87 H CB -0.494 29.440 29.762 0.285 0.000 1.397 87 H HN 0.475 nan 8.280 nan 0.000 0.516 88 A N -0.045 122.562 122.820 -0.355 0.000 1.972 88 A HA -0.179 4.141 4.320 0.000 0.000 0.219 88 A C 1.300 178.374 177.584 -0.849 0.000 1.169 88 A CA 1.980 53.390 52.037 -1.046 0.000 0.635 88 A CB -0.355 18.074 19.000 -0.951 0.000 0.810 88 A HN 0.608 nan 8.150 nan 0.000 0.446 89 H N -3.516 115.418 119.070 -0.227 0.000 3.205 89 H HA 0.212 4.768 4.556 0.000 0.000 0.252 89 H C 1.854 177.109 175.328 -0.122 0.000 1.015 89 H CA 0.471 56.427 56.048 -0.155 0.000 1.192 89 H CB 0.688 30.391 29.762 -0.098 0.000 1.474 89 H HN 0.216 nan 8.280 nan 0.000 0.484 90 K N 1.050 121.430 120.400 -0.033 0.000 2.313 90 K HA 0.145 4.465 4.320 0.000 0.000 0.215 90 K C 1.745 178.288 176.600 -0.096 0.000 1.109 90 K CA 0.291 56.543 56.287 -0.058 0.000 0.895 90 K CB 0.049 32.512 32.500 -0.062 0.000 1.234 90 K HN 0.168 nan 8.250 nan 0.000 0.463 91 L N 0.995 122.131 121.223 -0.145 0.000 2.056 91 L HA 0.020 4.360 4.340 0.000 0.000 0.207 91 L C 0.640 177.476 176.870 -0.056 0.000 1.078 91 L CA 0.867 55.615 54.840 -0.154 0.000 0.749 91 L CB -0.364 41.516 42.059 -0.298 0.000 0.901 91 L HN 0.291 nan 8.230 nan 0.000 0.433 92 R N -0.484 119.969 120.500 -0.079 0.000 3.416 92 R HA -0.137 4.203 4.340 0.000 0.000 0.263 92 R C -0.527 175.872 176.300 0.165 0.000 1.053 92 R CA -0.153 55.922 56.100 -0.042 0.000 0.705 92 R CB -2.194 28.088 30.300 -0.029 0.000 1.124 92 R HN 0.103 nan 8.270 nan 0.000 0.444 93 V N 1.323 121.315 119.914 0.129 0.000 2.529 93 V HA -0.040 4.080 4.120 0.000 0.000 0.292 93 V C 1.297 177.531 176.094 0.233 0.000 1.028 93 V CA 0.108 62.307 62.300 -0.169 0.000 1.074 93 V CB 0.880 32.478 31.823 -0.374 0.000 0.958 93 V HN 0.217 nan 8.190 nan 0.000 0.481 94 D N 6.819 127.353 120.400 0.223 0.000 2.488 94 D HA 0.013 4.653 4.640 0.000 0.000 0.238 94 D C -1.558 174.855 176.300 0.188 0.000 1.138 94 D CA -1.090 53.063 54.000 0.255 0.000 0.873 94 D CB 1.801 42.751 40.800 0.250 0.000 1.183 94 D HN 0.275 nan 8.370 nan 0.000 0.458 95 P HA -0.153 nan 4.420 nan 0.000 0.221 95 P C 1.504 178.887 177.300 0.138 0.000 1.145 95 P CA 0.778 63.909 63.100 0.051 0.000 0.795 95 P CB 0.063 31.634 31.700 -0.214 0.000 0.775 96 V N -2.662 117.298 119.914 0.077 0.000 2.594 96 V HA -0.217 3.903 4.120 0.000 0.000 0.253 96 V C 1.775 177.880 176.094 0.019 0.000 1.069 96 V CA 1.867 64.190 62.300 0.038 0.000 1.082 96 V CB -1.440 30.401 31.823 0.029 0.000 0.680 96 V HN 0.110 nan 8.190 nan 0.000 0.469 97 N N 0.276 118.986 118.700 0.017 0.000 2.396 97 N HA -0.019 4.721 4.740 0.000 0.000 0.180 97 N C 1.590 176.992 175.510 -0.181 0.000 1.028 97 N CA 1.672 54.660 53.050 -0.104 0.000 0.893 97 N CB -0.316 38.070 38.487 -0.168 0.000 0.967 97 N HN 0.621 nan 8.380 nan 0.000 0.440 98 F N 1.817 121.697 119.950 -0.116 0.000 2.234 98 F HA -0.020 4.506 4.527 -0.000 0.000 0.299 98 F C 2.303 178.035 175.800 -0.113 0.000 1.087 98 F CA 0.862 58.790 58.000 -0.121 0.000 1.340 98 F CB 0.011 38.915 39.000 -0.160 0.000 1.031 98 F HN -0.079 nan 8.300 nan 0.000 0.500 99 K N 0.278 120.705 120.400 0.045 0.000 2.148 99 K HA -0.081 4.239 4.320 0.000 0.000 0.204 99 K C 1.930 178.478 176.600 -0.086 0.000 1.050 99 K CA 1.009 57.284 56.287 -0.021 0.000 0.942 99 K CB -0.256 32.214 32.500 -0.049 0.000 0.724 99 K HN 0.314 nan 8.250 nan 0.000 0.446 100 L N 0.440 121.542 121.223 -0.201 0.000 2.056 100 L HA -0.151 4.189 4.340 0.000 0.000 0.207 100 L C 2.363 179.151 176.870 -0.136 0.000 1.078 100 L CA 0.529 55.134 54.840 -0.391 0.000 0.749 100 L CB -0.446 41.247 42.059 -0.610 0.000 0.901 100 L HN 0.147 nan 8.230 nan 0.000 0.433 101 L N -0.726 120.439 121.223 -0.098 0.000 2.156 101 L HA -0.069 4.271 4.340 0.000 0.000 0.208 101 L C 2.504 179.376 176.870 0.002 0.000 1.095 101 L CA 1.549 56.355 54.840 -0.056 0.000 0.770 101 L CB -0.453 41.545 42.059 -0.102 0.000 0.914 101 L HN 0.040 nan 8.230 nan 0.000 0.439 102 S N -1.093 114.621 115.700 0.023 0.000 2.356 102 S HA -0.259 4.211 4.470 0.000 0.000 0.223 102 S C 1.942 176.602 174.600 0.100 0.000 1.032 102 S CA 1.447 59.682 58.200 0.058 0.000 1.005 102 S CB -0.570 62.662 63.200 0.054 0.000 0.867 102 S HN 0.774 nan 8.310 nan 0.000 0.449 103 H N 0.545 119.628 119.070 0.021 0.000 2.352 103 H HA -0.082 4.474 4.556 0.000 0.000 0.299 103 H C 2.103 177.478 175.328 0.078 0.000 1.097 103 H CA 1.856 57.940 56.048 0.061 0.000 1.311 103 H CB -0.729 29.061 29.762 0.047 0.000 1.377 103 H HN 0.373 nan 8.280 nan 0.000 0.504 104 C N -0.082 119.204 119.300 -0.024 0.000 2.440 104 C HA -0.014 4.446 4.460 0.000 0.000 0.278 104 C C 2.950 177.892 174.990 -0.081 0.000 1.295 104 C CA 0.674 59.643 59.018 -0.082 0.000 1.738 104 C CB -1.102 26.656 27.740 0.030 0.000 1.987 104 C HN 0.550 nan 8.230 nan 0.000 0.492 105 L N 0.173 121.390 121.223 -0.010 0.000 2.046 105 L HA -0.182 4.158 4.340 0.000 0.000 0.208 105 L C 2.600 179.486 176.870 0.027 0.000 1.077 105 L CA 1.395 56.266 54.840 0.052 0.000 0.747 105 L CB -0.567 41.569 42.059 0.129 0.000 0.896 105 L HN 0.368 nan 8.230 nan 0.000 0.432 106 L N -1.003 120.226 121.223 0.010 0.000 2.012 106 L HA -0.246 4.094 4.340 0.000 0.000 0.210 106 L C 2.525 179.252 176.870 -0.239 0.000 1.073 106 L CA 1.181 56.019 54.840 -0.003 0.000 0.748 106 L CB -0.425 41.677 42.059 0.072 0.000 0.891 106 L HN 0.084 nan 8.230 nan 0.000 0.431 107 V N -0.683 119.049 119.914 -0.303 0.000 2.343 107 V HA -0.295 3.825 4.120 0.000 0.000 0.247 107 V C 2.525 178.414 176.094 -0.341 0.000 1.051 107 V CA 2.319 64.405 62.300 -0.356 0.000 1.036 107 V CB -0.704 30.914 31.823 -0.342 0.000 0.654 107 V HN 0.503 nan 8.190 nan 0.000 0.451 108 T N 0.535 114.946 114.554 -0.238 0.000 2.708 108 T HA -0.160 4.190 4.350 0.000 0.000 0.266 108 T C 1.886 176.424 174.700 -0.271 0.000 1.037 108 T CA 1.677 63.654 62.100 -0.203 0.000 1.146 108 T CB -0.332 68.475 68.868 -0.101 0.000 0.865 108 T HN 0.305 nan 8.240 nan 0.000 0.435 109 L N 0.801 121.876 121.223 -0.248 0.000 2.046 109 L HA -0.113 4.227 4.340 0.000 0.000 0.208 109 L C 3.071 179.617 176.870 -0.539 0.000 1.077 109 L CA 1.269 55.960 54.840 -0.248 0.000 0.747 109 L CB -0.750 41.300 42.059 -0.014 0.000 0.896 109 L HN 0.240 nan 8.230 nan 0.000 0.432 110 A N 0.193 122.392 122.820 -1.035 0.000 1.883 110 A HA -0.219 4.101 4.320 0.000 0.000 0.217 110 A C 2.456 179.661 177.584 -0.632 0.000 1.186 110 A CA 1.906 53.114 52.037 -1.382 0.000 0.624 110 A CB -0.805 17.364 19.000 -1.385 0.000 0.822 110 A HN 0.413 nan 8.150 nan 0.000 0.444 111 A N -2.330 120.172 122.820 -0.529 0.000 2.172 111 A HA -0.083 4.237 4.320 0.000 0.000 0.216 111 A C 1.753 178.957 177.584 -0.634 0.000 1.154 111 A CA 1.369 53.100 52.037 -0.509 0.000 0.701 111 A CB -0.560 18.128 19.000 -0.521 0.000 0.789 111 A HN 0.684 nan 8.150 nan 0.000 0.465 112 H N -1.852 116.982 119.070 -0.392 0.000 2.986 112 H HA 0.329 4.885 4.556 0.000 0.000 0.267 112 H C -0.306 174.905 175.328 -0.195 0.000 1.072 112 H CA 0.088 55.924 56.048 -0.354 0.000 1.202 112 H CB 0.523 29.877 29.762 -0.679 0.000 1.535 112 H HN 0.305 nan 8.280 nan 0.000 0.522 113 L N 3.109 124.284 121.223 -0.080 0.000 2.581 113 L HA 0.218 4.558 4.340 0.000 0.000 0.241 113 L C -1.648 175.240 176.870 0.030 0.000 1.265 113 L CA -1.415 53.432 54.840 0.012 0.000 0.954 113 L CB 1.405 43.517 42.059 0.089 0.000 1.269 113 L HN -0.094 nan 8.230 nan 0.000 0.475 114 P HA -0.226 nan 4.420 nan 0.000 0.214 114 P C 1.470 178.804 177.300 0.057 0.000 1.163 114 P CA 1.595 64.704 63.100 0.015 0.000 0.889 114 P CB 0.484 32.178 31.700 -0.010 0.000 0.790 115 A N -0.129 122.721 122.820 0.049 0.000 1.897 115 A HA -0.158 4.162 4.320 0.000 0.000 0.215 115 A C 2.180 179.809 177.584 0.075 0.000 1.181 115 A CA 1.655 53.724 52.037 0.053 0.000 0.620 115 A CB -1.121 17.901 19.000 0.037 0.000 0.821 115 A HN 0.110 nan 8.150 nan 0.000 0.443 116 E N -1.110 119.148 120.200 0.096 0.000 2.112 116 E HA 0.011 4.361 4.350 0.000 0.000 0.190 116 E C 0.514 177.206 176.600 0.153 0.000 0.979 116 E CA 0.333 56.800 56.400 0.111 0.000 0.814 116 E CB -0.204 29.565 29.700 0.116 0.000 0.762 116 E HN 0.519 nan 8.360 nan 0.000 0.460 117 F N 2.720 122.683 119.950 0.021 0.000 2.651 117 F HA 0.047 4.574 4.527 0.000 0.000 0.369 117 F C 0.379 176.208 175.800 0.048 0.000 1.187 117 F CA -0.279 57.736 58.000 0.026 0.000 1.335 117 F CB -0.830 38.162 39.000 -0.014 0.000 1.707 117 F HN -0.175 nan 8.300 nan 0.000 0.637 118 T N 0.278 114.804 114.554 -0.046 0.000 2.766 118 T HA 0.174 4.524 4.350 0.000 0.000 0.295 118 T C -1.448 173.162 174.700 -0.151 0.000 1.024 118 T CA -1.412 60.653 62.100 -0.059 0.000 1.018 118 T CB 0.960 69.812 68.868 -0.027 0.000 1.002 118 T HN 0.078 nan 8.240 nan 0.000 0.532 119 P HA -0.068 nan 4.420 nan 0.000 0.216 119 P C 1.659 178.886 177.300 -0.122 0.000 1.153 119 P CA 1.638 64.677 63.100 -0.101 0.000 0.858 119 P CB -0.354 31.308 31.700 -0.064 0.000 0.789 120 A N -0.872 121.897 122.820 -0.085 0.000 1.930 120 A HA -0.128 4.192 4.320 0.000 0.000 0.217 120 A C 2.317 179.862 177.584 -0.066 0.000 1.175 120 A CA 1.650 53.647 52.037 -0.067 0.000 0.627 120 A CB -1.563 17.412 19.000 -0.041 0.000 0.815 120 A HN 0.046 nan 8.150 nan 0.000 0.443 121 V N -0.629 119.234 119.914 -0.086 0.000 2.453 121 V HA -0.241 3.879 4.120 0.000 0.000 0.247 121 V C 2.354 178.382 176.094 -0.110 0.000 1.048 121 V CA 2.056 64.313 62.300 -0.071 0.000 1.049 121 V CB -1.020 30.775 31.823 -0.046 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.490 119.275 119.070 -0.475 0.000 2.319 122 H HA -0.224 4.332 4.556 0.000 0.000 0.297 122 H C 2.269 177.492 175.328 -0.176 0.000 1.097 122 H CA 1.622 57.323 56.048 -0.578 0.000 1.285 122 H CB 0.073 29.363 29.762 -0.786 0.000 1.368 122 H HN 0.409 nan 8.280 nan 0.000 0.495 123 A N 0.178 122.965 122.820 -0.054 0.000 1.883 123 A HA -0.200 4.120 4.320 0.000 0.000 0.217 123 A C 2.611 180.214 177.584 0.033 0.000 1.186 123 A CA 1.989 53.993 52.037 -0.055 0.000 0.624 123 A CB -0.866 18.082 19.000 -0.087 0.000 0.822 123 A HN 0.524 nan 8.150 nan 0.000 0.444 124 S N -0.187 115.534 115.700 0.035 0.000 2.355 124 S HA -0.071 4.399 4.470 0.000 0.000 0.222 124 S C 1.854 176.536 174.600 0.137 0.000 1.031 124 S CA 1.380 59.618 58.200 0.063 0.000 0.993 124 S CB -0.484 62.734 63.200 0.031 0.000 0.859 124 S HN 0.487 nan 8.310 nan 0.000 0.453 125 L N 1.246 122.567 121.223 0.162 0.000 2.042 125 L HA -0.193 4.147 4.340 0.000 0.000 0.210 125 L C 2.437 179.482 176.870 0.291 0.000 1.076 125 L CA 1.527 56.529 54.840 0.269 0.000 0.749 125 L CB -0.583 41.654 42.059 0.298 0.000 0.893 125 L HN 0.272 nan 8.230 nan 0.000 0.432 126 D N 0.131 120.677 120.400 0.243 0.000 2.117 126 D HA -0.191 4.449 4.640 0.000 0.000 0.197 126 D C 2.167 178.546 176.300 0.132 0.000 0.987 126 D CA 1.389 55.511 54.000 0.203 0.000 0.829 126 D CB 0.141 41.066 40.800 0.209 0.000 0.961 126 D HN 0.115 nan 8.370 nan 0.000 0.460 127 K N -0.873 119.599 120.400 0.120 0.000 2.057 127 K HA -0.126 4.194 4.320 0.000 0.000 0.207 127 K C 2.095 178.754 176.600 0.098 0.000 1.049 127 K CA 0.954 57.291 56.287 0.083 0.000 0.931 127 K CB -0.349 32.194 32.500 0.073 0.000 0.714 127 K HN 0.205 nan 8.250 nan 0.000 0.440 128 F N 1.907 121.861 119.950 0.006 0.000 2.102 128 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 128 F C 1.673 177.456 175.800 -0.028 0.000 1.105 128 F CA 1.347 59.336 58.000 -0.018 0.000 1.239 128 F CB -0.296 38.692 39.000 -0.019 0.000 0.991 128 F HN -0.127 nan 8.300 nan 0.000 0.474 129 L N 0.088 121.193 121.223 -0.197 0.000 2.093 129 L HA -0.129 4.211 4.340 0.000 0.000 0.208 129 L C 2.848 179.593 176.870 -0.209 0.000 1.085 129 L CA 1.006 55.669 54.840 -0.294 0.000 0.755 129 L CB -1.330 40.703 42.059 -0.044 0.000 0.904 129 L HN 0.271 nan 8.230 nan 0.000 0.435 130 A N -0.278 122.477 122.820 -0.107 0.000 1.883 130 A HA -0.224 4.096 4.320 0.000 0.000 0.217 130 A C 2.538 180.027 177.584 -0.158 0.000 1.186 130 A CA 2.268 54.246 52.037 -0.100 0.000 0.624 130 A CB -0.686 18.285 19.000 -0.049 0.000 0.822 130 A HN 0.372 nan 8.150 nan 0.000 0.444 131 S N -0.570 115.029 115.700 -0.168 0.000 2.356 131 S HA -0.142 4.328 4.470 0.000 0.000 0.223 131 S C 1.914 176.364 174.600 -0.250 0.000 1.032 131 S CA 1.444 59.539 58.200 -0.174 0.000 1.005 131 S CB -0.547 62.584 63.200 -0.116 0.000 0.867 131 S HN 0.342 nan 8.310 nan 0.000 0.449 132 V N 1.663 121.346 119.914 -0.385 0.000 2.332 132 V HA -0.186 3.934 4.120 0.000 0.000 0.248 132 V C 2.447 178.358 176.094 -0.305 0.000 1.055 132 V CA 1.960 64.028 62.300 -0.386 0.000 1.038 132 V CB -0.902 30.584 31.823 -0.561 0.000 0.651 132 V HN 0.430 nan 8.190 nan 0.000 0.450 133 S N -0.533 114.999 115.700 -0.280 0.000 2.368 133 S HA -0.219 4.251 4.470 0.000 0.000 0.225 133 S C 2.076 176.379 174.600 -0.494 0.000 1.030 133 S CA 1.992 59.982 58.200 -0.350 0.000 0.999 133 S CB -0.451 62.634 63.200 -0.191 0.000 0.844 133 S HN 0.692 nan 8.310 nan 0.000 0.459 134 T N 2.120 116.474 114.554 -0.333 0.000 2.652 134 T HA -0.082 4.268 4.350 0.000 0.000 0.267 134 T C 1.941 176.469 174.700 -0.288 0.000 1.039 134 T CA 1.381 63.305 62.100 -0.293 0.000 1.153 134 T CB -0.499 68.254 68.868 -0.192 0.000 0.863 134 T HN 0.179 nan 8.240 nan 0.000 0.428 135 V N 1.511 121.279 119.914 -0.243 0.000 2.332 135 V HA -0.113 4.007 4.120 0.000 0.000 0.248 135 V C 2.451 178.413 176.094 -0.220 0.000 1.055 135 V CA 1.432 63.617 62.300 -0.190 0.000 1.038 135 V CB -0.632 31.099 31.823 -0.152 0.000 0.651 135 V HN 0.460 nan 8.190 nan 0.000 0.450 136 L N 0.489 121.516 121.223 -0.327 0.000 2.275 136 L HA -0.107 4.233 4.340 0.000 0.000 0.215 136 L C 2.289 178.943 176.870 -0.361 0.000 1.119 136 L CA 1.885 56.513 54.840 -0.353 0.000 0.790 136 L CB -0.655 41.126 42.059 -0.463 0.000 0.919 136 L HN 0.608 nan 8.230 nan 0.000 0.443 137 T N -5.745 108.489 114.554 -0.534 0.000 3.054 137 T HA 0.017 4.367 4.350 0.000 0.000 0.255 137 T C 1.768 176.331 174.700 -0.229 0.000 1.035 137 T CA 0.416 62.146 62.100 -0.616 0.000 0.941 137 T CB 0.147 68.390 68.868 -1.041 0.000 1.026 137 T HN 0.287 nan 8.240 nan 0.000 0.533 138 S N 1.868 117.476 115.700 -0.154 0.000 2.469 138 S HA -0.006 4.464 4.470 0.000 0.000 0.238 138 S C 1.611 176.212 174.600 0.002 0.000 0.998 138 S CA 0.462 58.614 58.200 -0.080 0.000 0.957 138 S CB -0.475 62.676 63.200 -0.081 0.000 0.764 138 S HN 0.558 nan 8.310 nan 0.000 0.514 139 K N -0.531 119.900 120.400 0.052 0.000 2.372 139 K HA 0.285 4.605 4.320 0.000 0.000 0.200 139 K C 0.655 177.271 176.600 0.027 0.000 1.022 139 K CA -0.169 56.142 56.287 0.040 0.000 1.125 139 K CB -0.058 32.445 32.500 0.005 0.000 0.855 139 K HN 0.426 nan 8.250 nan 0.000 0.524 140 Y N 1.790 122.012 120.300 -0.130 0.000 2.333 140 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 140 Y C 1.017 176.898 175.900 -0.033 0.000 1.144 140 Y CA 0.723 58.756 58.100 -0.112 0.000 1.228 140 Y CB 0.291 38.701 38.460 -0.084 0.000 0.985 140 Y HN 0.116 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.577 120.500 0.128 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.155 56.100 0.091 0.000 0.921 141 R CB 0.000 30.351 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535