REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3d17_1_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 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.307 62.300 0.013 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 0.800 122.038 121.223 0.024 0.000 2.331 2 L HA 0.729 5.069 4.340 0.000 0.000 0.268 2 L C 1.014 177.895 176.870 0.018 0.000 1.015 2 L CA -0.518 54.338 54.840 0.026 0.000 0.807 2 L CB 1.981 44.069 42.059 0.049 0.000 1.293 2 L HN 0.411 nan 8.230 nan 0.000 0.451 3 S N 0.037 115.745 115.700 0.013 0.000 2.569 3 S HA 0.102 4.572 4.470 0.000 0.000 0.274 3 S C -1.968 172.636 174.600 0.007 0.000 1.353 3 S CA -0.772 57.432 58.200 0.007 0.000 1.023 3 S CB 0.576 63.778 63.200 0.003 0.000 0.876 3 S HN 0.423 nan 8.310 nan 0.000 0.540 4 P HA -0.019 nan 4.420 nan 0.000 0.221 4 P C 1.403 178.703 177.300 0.001 0.000 1.145 4 P CA 1.595 64.698 63.100 0.004 0.000 0.795 4 P CB -0.201 31.501 31.700 0.003 0.000 0.775 5 A N 0.169 122.989 122.820 0.000 0.000 1.841 5 A HA -0.200 4.120 4.320 0.000 0.000 0.214 5 A C 2.054 179.636 177.584 -0.003 0.000 1.195 5 A CA 1.818 53.853 52.037 -0.002 0.000 0.611 5 A CB -1.385 17.613 19.000 -0.003 0.000 0.835 5 A HN 0.085 nan 8.150 nan 0.000 0.443 6 D N -0.012 120.389 120.400 0.001 0.000 2.158 6 D HA -0.170 4.470 4.640 0.000 0.000 0.197 6 D C 1.887 178.181 176.300 -0.009 0.000 0.995 6 D CA 1.559 55.562 54.000 0.005 0.000 0.846 6 D CB -0.237 40.576 40.800 0.021 0.000 0.941 6 D HN 0.520 nan 8.370 nan 0.000 0.456 7 K N 0.272 120.667 120.400 -0.008 0.000 2.002 7 K HA -0.086 4.234 4.320 0.000 0.000 0.209 7 K C 2.323 178.901 176.600 -0.037 0.000 1.048 7 K CA 1.350 57.620 56.287 -0.027 0.000 0.930 7 K CB -0.326 32.167 32.500 -0.010 0.000 0.714 7 K HN 0.032 nan 8.250 nan 0.000 0.438 8 T N 1.599 116.143 114.554 -0.018 0.000 2.624 8 T HA -0.182 4.168 4.350 0.000 0.000 0.268 8 T C 1.585 176.278 174.700 -0.010 0.000 1.041 8 T CA 2.052 64.146 62.100 -0.011 0.000 1.159 8 T CB -0.517 68.349 68.868 -0.004 0.000 0.863 8 T HN 0.242 nan 8.240 nan 0.000 0.434 9 N N 0.585 119.278 118.700 -0.011 0.000 2.104 9 N HA -0.070 4.670 4.740 0.000 0.000 0.190 9 N C 1.848 177.352 175.510 -0.010 0.000 1.024 9 N CA 0.785 53.833 53.050 -0.003 0.000 0.853 9 N CB -0.750 37.735 38.487 -0.003 0.000 1.008 9 N HN 0.178 nan 8.380 nan 0.000 0.424 10 V N 1.536 121.410 119.914 -0.067 0.000 2.244 10 V HA -0.208 3.912 4.120 0.000 0.000 0.244 10 V C 2.078 178.118 176.094 -0.090 0.000 1.042 10 V CA 1.497 63.699 62.300 -0.163 0.000 1.006 10 V CB -0.394 31.180 31.823 -0.414 0.000 0.641 10 V HN 0.328 nan 8.190 nan 0.000 0.446 11 K N 0.545 120.897 120.400 -0.081 0.000 2.113 11 K HA -0.203 4.117 4.320 0.000 0.000 0.208 11 K C 2.241 178.884 176.600 0.070 0.000 1.047 11 K CA 1.669 57.961 56.287 0.008 0.000 0.928 11 K CB -0.642 31.852 32.500 -0.010 0.000 0.716 11 K HN 0.493 nan 8.250 nan 0.000 0.446 12 A N 1.854 124.701 122.820 0.044 0.000 1.858 12 A HA -0.080 4.240 4.320 0.000 0.000 0.216 12 A C 2.509 180.145 177.584 0.086 0.000 1.190 12 A CA 2.003 54.072 52.037 0.053 0.000 0.617 12 A CB -0.682 18.340 19.000 0.036 0.000 0.827 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 A N -1.965 120.924 122.820 0.115 0.000 1.930 13 A HA -0.158 4.162 4.320 0.000 0.000 0.217 13 A C 2.138 179.862 177.584 0.233 0.000 1.175 13 A CA 1.145 53.284 52.037 0.170 0.000 0.627 13 A CB -0.862 18.259 19.000 0.200 0.000 0.815 13 A HN 0.812 nan 8.150 nan 0.000 0.443 14 W N 0.478 121.753 121.300 -0.041 0.000 2.402 14 W HA -0.126 4.534 4.660 0.000 0.000 0.286 14 W C 2.157 178.660 176.519 -0.026 0.000 1.221 14 W CA 0.911 58.229 57.345 -0.046 0.000 1.257 14 W CB -0.080 29.315 29.460 -0.107 0.000 1.120 14 W HN 0.455 nan 8.180 nan 0.000 0.551 15 G N 0.706 109.553 108.800 0.078 0.000 2.421 15 G HA2 -0.330 3.630 3.960 0.000 0.000 0.216 15 G HA3 -0.330 3.630 3.960 0.000 0.000 0.216 15 G C 1.369 176.237 174.900 -0.052 0.000 1.171 15 G CA 1.325 46.419 45.100 -0.010 0.000 0.775 15 G HN 0.119 nan 8.290 nan 0.000 0.543 16 K N 0.107 120.505 120.400 -0.004 0.000 2.001 16 K HA -0.085 4.235 4.320 0.000 0.000 0.214 16 K C 2.618 179.193 176.600 -0.043 0.000 1.050 16 K CA 1.516 57.807 56.287 0.006 0.000 0.934 16 K CB -0.716 31.821 32.500 0.062 0.000 0.718 16 K HN 0.141 nan 8.250 nan 0.000 0.443 17 V N 0.134 119.983 119.914 -0.108 0.000 2.287 17 V HA -0.233 3.887 4.120 0.000 0.000 0.248 17 V C 2.005 177.877 176.094 -0.370 0.000 1.053 17 V CA 1.932 64.073 62.300 -0.265 0.000 1.027 17 V CB -1.503 30.029 31.823 -0.484 0.000 0.646 17 V HN 0.724 nan 8.190 nan 0.000 0.447 18 G N 0.450 108.997 108.800 -0.421 0.000 2.812 18 G HA2 -0.480 3.480 3.960 0.000 0.000 0.366 18 G HA3 -0.480 3.480 3.960 0.000 0.000 0.366 18 G C 1.463 176.155 174.900 -0.347 0.000 1.183 18 G CA 2.044 46.933 45.100 -0.351 0.000 1.076 18 G HN 1.001 nan 8.290 nan 0.000 0.750 19 A N -1.461 121.181 122.820 -0.296 0.000 1.898 19 A HA 0.021 4.342 4.320 0.000 0.000 0.216 19 A C 2.011 179.344 177.584 -0.418 0.000 1.181 19 A CA 1.980 53.820 52.037 -0.329 0.000 0.620 19 A CB -0.618 18.177 19.000 -0.342 0.000 0.819 19 A HN 0.743 nan 8.150 nan 0.000 0.442 20 H N -0.105 118.698 119.070 -0.445 0.000 2.561 20 H HA 0.052 4.608 4.556 0.000 0.000 0.278 20 H C 2.371 177.271 175.328 -0.714 0.000 1.014 20 H CA 0.751 56.408 56.048 -0.652 0.000 1.211 20 H CB -0.365 28.708 29.762 -1.149 0.000 1.365 20 H HN 0.556 nan 8.280 nan 0.000 0.594 21 A N 1.115 123.635 122.820 -0.500 0.000 1.894 21 A HA -0.281 4.039 4.320 0.000 0.000 0.220 21 A C 2.854 180.346 177.584 -0.153 0.000 1.237 21 A CA 2.242 54.034 52.037 -0.408 0.000 0.660 21 A CB -1.383 17.382 19.000 -0.392 0.000 0.835 21 A HN 0.493 nan 8.150 nan 0.000 0.461 22 G N -1.054 107.679 108.800 -0.111 0.000 2.459 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 22 G C 1.468 176.386 174.900 0.030 0.000 1.183 22 G CA 1.292 46.381 45.100 -0.018 0.000 0.776 22 G HN 0.747 nan 8.290 nan 0.000 0.552 23 E N -0.220 119.993 120.200 0.021 0.000 2.026 23 E HA -0.232 4.118 4.350 0.000 0.000 0.206 23 E C 2.199 178.945 176.600 0.243 0.000 1.028 23 E CA 1.393 57.877 56.400 0.139 0.000 0.845 23 E CB -0.471 29.362 29.700 0.220 0.000 0.772 23 E HN 0.684 nan 8.360 nan 0.000 0.462 24 Y N -0.141 120.174 120.300 0.024 0.000 2.139 24 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 24 Y C 2.561 178.440 175.900 -0.035 0.000 1.179 24 Y CA 0.184 58.247 58.100 -0.062 0.000 1.161 24 Y CB -0.520 37.886 38.460 -0.090 0.000 0.970 24 Y HN 0.311 nan 8.280 nan 0.000 0.511 25 G N -0.038 108.873 108.800 0.187 0.000 2.440 25 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 25 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 25 G C 1.828 176.781 174.900 0.088 0.000 1.154 25 G CA 1.004 46.184 45.100 0.134 0.000 0.767 25 G HN 0.468 nan 8.290 nan 0.000 0.552 26 A N 0.408 123.286 122.820 0.096 0.000 1.969 26 A HA 0.018 4.338 4.320 0.000 0.000 0.218 26 A C 2.144 179.752 177.584 0.039 0.000 1.169 26 A CA 1.923 54.013 52.037 0.088 0.000 0.635 26 A CB -0.373 18.684 19.000 0.096 0.000 0.810 26 A HN 0.485 nan 8.150 nan 0.000 0.445 27 E N -0.063 120.150 120.200 0.022 0.000 2.106 27 E HA -0.089 4.261 4.350 0.000 0.000 0.192 27 E C 2.135 178.680 176.600 -0.093 0.000 0.984 27 E CA 0.834 57.208 56.400 -0.044 0.000 0.806 27 E CB -0.217 29.430 29.700 -0.088 0.000 0.750 27 E HN 0.539 nan 8.360 nan 0.000 0.458 28 A N 1.243 124.012 122.820 -0.085 0.000 1.883 28 A HA -0.183 4.137 4.320 0.000 0.000 0.217 28 A C 2.195 179.673 177.584 -0.176 0.000 1.186 28 A CA 1.237 53.205 52.037 -0.114 0.000 0.624 28 A CB -0.710 18.253 19.000 -0.061 0.000 0.822 28 A HN 0.294 nan 8.150 nan 0.000 0.444 29 L N -0.919 120.191 121.223 -0.189 0.000 1.994 29 L HA -0.216 4.124 4.340 0.000 0.000 0.208 29 L C 2.736 179.306 176.870 -0.499 0.000 1.071 29 L CA 1.929 56.493 54.840 -0.459 0.000 0.745 29 L CB -0.577 41.378 42.059 -0.173 0.000 0.892 29 L HN 0.636 nan 8.230 nan 0.000 0.431 30 E N 0.412 120.570 120.200 -0.070 0.000 2.118 30 E HA -0.255 4.095 4.350 0.000 0.000 0.195 30 E C 2.317 178.909 176.600 -0.015 0.000 0.992 30 E CA 1.194 57.638 56.400 0.074 0.000 0.804 30 E CB 0.100 29.780 29.700 -0.034 0.000 0.741 30 E HN 0.377 nan 8.360 nan 0.000 0.458 31 R N 0.001 120.443 120.500 -0.096 0.000 2.066 31 R HA -0.111 4.229 4.340 0.000 0.000 0.232 31 R C 2.608 178.861 176.300 -0.078 0.000 1.131 31 R CA 1.740 57.789 56.100 -0.086 0.000 0.955 31 R CB -0.383 29.854 30.300 -0.104 0.000 0.851 31 R HN 0.326 nan 8.270 nan 0.000 0.432 32 M N 0.245 119.761 119.600 -0.140 0.000 2.065 32 M HA -0.197 4.283 4.480 0.000 0.000 0.259 32 M C 1.499 177.806 176.300 0.012 0.000 1.069 32 M CA 1.887 57.159 55.300 -0.046 0.000 1.110 32 M CB -0.124 32.292 32.600 -0.307 0.000 1.328 32 M HN 0.022 nan 8.290 nan 0.000 0.405 33 F N 0.437 120.401 119.950 0.024 0.000 2.250 33 F HA -0.187 4.340 4.527 0.000 0.000 0.301 33 F C 2.114 177.909 175.800 -0.009 0.000 1.077 33 F CA 1.224 59.222 58.000 -0.002 0.000 1.348 33 F CB -0.940 38.019 39.000 -0.070 0.000 1.040 33 F HN 0.194 nan 8.300 nan 0.000 0.509 34 L N -1.499 119.798 121.223 0.124 0.000 2.168 34 L HA -0.089 4.251 4.340 0.000 0.000 0.203 34 L C 2.374 179.177 176.870 -0.111 0.000 1.078 34 L CA 0.741 55.594 54.840 0.021 0.000 0.780 34 L CB -0.357 41.704 42.059 0.004 0.000 0.939 34 L HN -0.051 nan 8.230 nan 0.000 0.451 35 S N -0.535 114.997 115.700 -0.279 0.000 2.387 35 S HA 0.032 4.502 4.470 0.000 0.000 0.226 35 S C 0.017 174.049 174.600 -0.947 0.000 1.026 35 S CA 0.808 58.572 58.200 -0.728 0.000 0.972 35 S CB -0.018 62.506 63.200 -1.126 0.000 0.814 35 S HN 0.220 nan 8.310 nan 0.000 0.477 36 F N 0.224 120.204 119.950 0.049 0.000 2.810 36 F HA 0.405 4.932 4.527 0.000 0.000 0.373 36 F C -2.460 173.400 175.800 0.100 0.000 1.174 36 F CA -2.374 55.660 58.000 0.056 0.000 1.141 36 F CB 1.079 40.100 39.000 0.035 0.000 1.420 36 F HN -0.123 nan 8.300 nan 0.000 0.518 37 P HA -0.163 nan 4.420 nan 0.000 0.216 37 P C 1.868 179.303 177.300 0.225 0.000 1.153 37 P CA 1.627 64.839 63.100 0.188 0.000 0.858 37 P CB 0.181 31.950 31.700 0.115 0.000 0.789 38 T N -0.556 114.126 114.554 0.215 0.000 2.751 38 T HA -0.194 4.156 4.350 0.000 0.000 0.268 38 T C 1.552 176.434 174.700 0.304 0.000 1.045 38 T CA 2.158 64.385 62.100 0.211 0.000 1.142 38 T CB -1.214 67.765 68.868 0.185 0.000 0.851 38 T HN 0.377 nan 8.240 nan 0.000 0.474 39 T N -0.789 113.978 114.554 0.354 0.000 3.155 39 T HA 0.082 4.432 4.350 0.000 0.000 0.264 39 T C 1.586 176.676 174.700 0.650 0.000 1.160 39 T CA 0.634 63.012 62.100 0.462 0.000 1.075 39 T CB -0.167 68.895 68.868 0.322 0.000 0.921 39 T HN 0.387 nan 8.240 nan 0.000 0.533 40 K N 1.080 121.753 120.400 0.455 0.000 2.361 40 K HA 0.010 4.330 4.320 0.000 0.000 0.196 40 K C 2.648 179.433 176.600 0.309 0.000 1.039 40 K CA 1.129 57.607 56.287 0.319 0.000 1.001 40 K CB -0.165 32.400 32.500 0.109 0.000 0.795 40 K HN 0.619 nan 8.250 nan 0.000 0.495 41 T N -1.365 113.333 114.554 0.240 0.000 2.849 41 T HA -0.191 4.159 4.350 0.000 0.000 0.270 41 T C 1.580 176.227 174.700 -0.088 0.000 1.066 41 T CA 1.065 63.178 62.100 0.021 0.000 1.130 41 T CB -0.426 68.370 68.868 -0.120 0.000 0.864 41 T HN 0.212 nan 8.240 nan 0.000 0.481 42 Y N 0.377 120.724 120.300 0.078 0.000 2.529 42 Y HA 0.365 4.915 4.550 0.000 0.000 0.290 42 Y C 0.230 175.774 175.900 -0.593 0.000 1.177 42 Y CA -0.522 57.440 58.100 -0.230 0.000 1.305 42 Y CB -0.085 38.201 38.460 -0.290 0.000 1.047 42 Y HN 0.231 nan 8.280 nan 0.000 0.522 43 F N -1.187 118.760 119.950 -0.004 0.000 2.564 43 F HA 0.362 4.889 4.527 0.000 0.000 0.329 43 F C -2.049 173.712 175.800 -0.065 0.000 1.458 43 F CA -2.852 55.073 58.000 -0.125 0.000 1.117 43 F CB 0.489 39.383 39.000 -0.178 0.000 1.383 43 F HN -0.111 nan 8.300 nan 0.000 0.571 44 P HA -0.161 nan 4.420 nan 0.000 0.211 44 P C 1.648 179.081 177.300 0.222 0.000 1.179 44 P CA 1.891 65.054 63.100 0.106 0.000 0.910 44 P CB 0.137 31.868 31.700 0.052 0.000 0.785 45 H N -1.715 117.412 119.070 0.095 0.000 2.261 45 H HA -0.036 4.520 4.556 0.000 0.000 0.301 45 H C 2.014 177.507 175.328 0.274 0.000 1.067 45 H CA 0.965 57.115 56.048 0.171 0.000 1.297 45 H CB -0.723 29.165 29.762 0.211 0.000 1.377 45 H HN 0.062 nan 8.280 nan 0.000 0.492 46 F N 2.033 122.084 119.950 0.168 0.000 2.380 46 F HA -0.201 4.326 4.527 0.000 0.000 0.299 46 F C 1.105 176.911 175.800 0.010 0.000 1.064 46 F CA 0.282 58.334 58.000 0.087 0.000 1.432 46 F CB -0.329 38.745 39.000 0.124 0.000 1.089 46 F HN 0.343 nan 8.300 nan 0.000 0.562 47 D N 3.099 123.623 120.400 0.206 0.000 8.133 47 D HA -0.229 4.411 4.640 0.000 0.000 0.154 47 D C -0.243 176.055 176.300 -0.003 0.000 1.258 47 D CA 0.064 54.099 54.000 0.059 0.000 0.886 47 D CB -0.588 40.242 40.800 0.050 0.000 1.696 47 D HN 0.405 nan 8.370 nan 0.000 0.965 48 L N 1.009 122.175 121.223 -0.095 0.000 2.737 48 L HA 0.046 4.386 4.340 0.000 0.000 0.275 48 L C 0.231 177.058 176.870 -0.071 0.000 1.179 48 L CA -0.164 54.589 54.840 -0.145 0.000 0.970 48 L CB -0.341 41.458 42.059 -0.433 0.000 1.268 48 L HN 0.153 nan 8.230 nan 0.000 0.485 49 S N 1.856 117.545 115.700 -0.018 0.000 2.475 49 S HA 0.217 4.687 4.470 0.000 0.000 0.298 49 S C -0.132 174.512 174.600 0.074 0.000 1.119 49 S CA -0.762 57.456 58.200 0.029 0.000 1.085 49 S CB 1.319 64.535 63.200 0.026 0.000 1.028 49 S HN 0.627 nan 8.310 nan 0.000 0.489 50 H N 1.634 120.710 119.070 0.010 0.000 3.248 50 H HA 0.184 4.740 4.556 0.000 0.000 0.258 50 H C 1.369 176.712 175.328 0.025 0.000 0.923 50 H CA 1.779 57.842 56.048 0.025 0.000 1.416 50 H CB -0.600 29.174 29.762 0.022 0.000 1.523 50 H HN 1.138 nan 8.280 nan 0.000 0.528 51 G N 3.322 112.197 108.800 0.124 0.000 2.184 51 G HA2 -0.280 3.680 3.960 0.000 0.000 0.206 51 G HA3 -0.280 3.680 3.960 0.000 0.000 0.206 51 G C 0.465 175.409 174.900 0.073 0.000 0.995 51 G CA 0.314 45.501 45.100 0.145 0.000 0.651 51 G HN 0.848 nan 8.290 nan 0.000 0.511 52 S N 0.789 116.519 115.700 0.049 0.000 2.737 52 S HA 0.400 4.870 4.470 0.000 0.000 0.315 52 S C 1.983 176.594 174.600 0.017 0.000 1.236 52 S CA 0.863 59.076 58.200 0.022 0.000 1.093 52 S CB 0.592 63.796 63.200 0.007 0.000 0.832 52 S HN 1.760 nan 8.310 nan 0.000 0.507 53 A N 4.949 127.769 122.820 -0.001 0.000 2.024 53 A HA -0.160 4.160 4.320 0.000 0.000 0.220 53 A C 2.095 179.662 177.584 -0.027 0.000 1.164 53 A CA 1.941 53.975 52.037 -0.006 0.000 0.643 53 A CB -0.701 18.287 19.000 -0.020 0.000 0.806 53 A HN 0.912 nan 8.150 nan 0.000 0.451 54 Q N -0.676 119.069 119.800 -0.092 0.000 2.045 54 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 54 Q C 2.131 178.139 176.000 0.012 0.000 0.991 54 Q CA 2.398 58.063 55.803 -0.230 0.000 0.851 54 Q CB -0.395 28.123 28.738 -0.367 0.000 0.911 54 Q HN 0.496 nan 8.270 nan 0.000 0.418 55 V N 0.515 120.498 119.914 0.115 0.000 2.346 55 V HA -0.186 3.934 4.120 0.000 0.000 0.244 55 V C 2.194 178.411 176.094 0.206 0.000 1.037 55 V CA 1.433 63.877 62.300 0.241 0.000 1.029 55 V CB -0.557 31.381 31.823 0.191 0.000 0.663 55 V HN 0.295 nan 8.190 nan 0.000 0.454 56 K N 0.751 121.224 120.400 0.121 0.000 2.113 56 K HA -0.188 4.132 4.320 0.000 0.000 0.208 56 K C 1.992 178.655 176.600 0.105 0.000 1.047 56 K CA 1.862 58.207 56.287 0.098 0.000 0.928 56 K CB -0.633 31.906 32.500 0.065 0.000 0.716 56 K HN 0.534 nan 8.250 nan 0.000 0.446 57 G N -1.376 107.490 108.800 0.110 0.000 2.712 57 G HA2 -0.186 3.775 3.960 0.000 0.000 0.212 57 G HA3 -0.186 3.775 3.960 0.000 0.000 0.212 57 G C 1.263 176.271 174.900 0.180 0.000 1.142 57 G CA 0.441 45.607 45.100 0.111 0.000 0.789 57 G HN 0.406 nan 8.290 nan 0.000 0.535 58 H N -0.061 119.102 119.070 0.155 0.000 2.516 58 H HA 0.171 4.727 4.556 0.000 0.000 0.284 58 H C 2.585 178.033 175.328 0.200 0.000 0.999 58 H CA 1.046 57.234 56.048 0.233 0.000 1.303 58 H CB -0.040 29.948 29.762 0.377 0.000 1.452 58 H HN 0.155 nan 8.280 nan 0.000 0.530 59 G N 0.410 109.320 108.800 0.183 0.000 2.498 59 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 59 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 59 G C 1.600 176.541 174.900 0.068 0.000 1.119 59 G CA 0.741 45.910 45.100 0.116 0.000 0.766 59 G HN 0.415 nan 8.290 nan 0.000 0.552 60 K N 0.440 120.875 120.400 0.057 0.000 2.137 60 K HA 0.074 4.394 4.320 0.000 0.000 0.202 60 K C 2.321 178.937 176.600 0.027 0.000 1.052 60 K CA 0.646 56.959 56.287 0.043 0.000 0.961 60 K CB -0.115 32.413 32.500 0.046 0.000 0.741 60 K HN 0.161 nan 8.250 nan 0.000 0.452 61 K N 0.673 121.056 120.400 -0.028 0.000 2.097 61 K HA -0.109 4.211 4.320 0.000 0.000 0.206 61 K C 2.089 178.677 176.600 -0.020 0.000 1.049 61 K CA 1.601 57.861 56.287 -0.045 0.000 0.933 61 K CB -0.113 32.300 32.500 -0.145 0.000 0.717 61 K HN 0.160 nan 8.250 nan 0.000 0.442 62 V N -1.293 118.591 119.914 -0.049 0.000 2.379 62 V HA -0.095 4.025 4.120 0.000 0.000 0.245 62 V C 2.305 178.474 176.094 0.125 0.000 1.044 62 V CA 1.604 63.929 62.300 0.041 0.000 1.036 62 V CB -1.034 30.818 31.823 0.048 0.000 0.664 62 V HN 0.191 nan 8.190 nan 0.000 0.453 63 A N 0.634 123.546 122.820 0.152 0.000 1.908 63 A HA -0.249 4.071 4.320 0.000 0.000 0.218 63 A C 2.021 179.771 177.584 0.278 0.000 1.181 63 A CA 2.159 54.356 52.037 0.267 0.000 0.627 63 A CB -0.898 18.204 19.000 0.171 0.000 0.818 63 A HN 0.614 nan 8.150 nan 0.000 0.445 64 D N -0.028 120.470 120.400 0.165 0.000 2.117 64 D HA -0.061 4.579 4.640 0.000 0.000 0.197 64 D C 2.310 178.703 176.300 0.156 0.000 0.987 64 D CA 1.446 55.535 54.000 0.148 0.000 0.829 64 D CB -0.395 40.462 40.800 0.095 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.460 65 A N 1.274 124.173 122.820 0.131 0.000 1.865 65 A HA -0.161 4.159 4.320 0.000 0.000 0.217 65 A C 2.457 180.108 177.584 0.112 0.000 1.191 65 A CA 1.074 53.177 52.037 0.111 0.000 0.623 65 A CB -0.973 18.083 19.000 0.094 0.000 0.826 65 A HN 0.196 nan 8.150 nan 0.000 0.444 66 L N -0.700 120.601 121.223 0.129 0.000 2.079 66 L HA -0.194 4.146 4.340 0.000 0.000 0.210 66 L C 2.787 179.686 176.870 0.048 0.000 1.081 66 L CA 1.783 56.672 54.840 0.080 0.000 0.752 66 L CB -0.924 41.170 42.059 0.059 0.000 0.896 66 L HN 0.386 nan 8.230 nan 0.000 0.433 67 T N -0.825 113.874 114.554 0.242 0.000 2.746 67 T HA -0.184 4.166 4.350 0.000 0.000 0.267 67 T C 1.826 176.597 174.700 0.119 0.000 1.039 67 T CA 1.400 63.696 62.100 0.327 0.000 1.142 67 T CB -0.305 68.830 68.868 0.447 0.000 0.866 67 T HN 0.327 nan 8.240 nan 0.000 0.444 68 N N 1.220 119.989 118.700 0.116 0.000 2.223 68 N HA -0.086 4.654 4.740 0.000 0.000 0.185 68 N C 2.009 177.565 175.510 0.077 0.000 1.016 68 N CA 1.345 54.447 53.050 0.086 0.000 0.863 68 N CB -0.186 38.386 38.487 0.141 0.000 0.983 68 N HN 0.405 nan 8.380 nan 0.000 0.429 69 A N 0.586 123.460 122.820 0.091 0.000 1.898 69 A HA -0.054 4.266 4.320 0.000 0.000 0.216 69 A C 2.527 180.188 177.584 0.127 0.000 1.181 69 A CA 1.302 53.406 52.037 0.111 0.000 0.620 69 A CB -0.772 18.277 19.000 0.083 0.000 0.819 69 A HN 0.156 nan 8.150 nan 0.000 0.442 70 V N 0.003 119.941 119.914 0.041 0.000 2.343 70 V HA -0.256 3.864 4.120 0.000 0.000 0.247 70 V C 3.044 179.085 176.094 -0.088 0.000 1.051 70 V CA 1.866 64.105 62.300 -0.102 0.000 1.036 70 V CB -1.317 30.305 31.823 -0.335 0.000 0.654 70 V HN 0.625 nan 8.190 nan 0.000 0.451 71 A N -0.393 122.339 122.820 -0.146 0.000 1.865 71 A HA -0.205 4.115 4.320 0.000 0.000 0.217 71 A C 1.535 178.912 177.584 -0.345 0.000 1.191 71 A CA 1.601 53.452 52.037 -0.311 0.000 0.623 71 A CB -0.612 18.060 19.000 -0.546 0.000 0.826 71 A HN 0.693 nan 8.150 nan 0.000 0.444 72 H N -0.768 118.323 119.070 0.036 0.000 2.483 72 H HA 0.296 4.852 4.556 0.000 0.000 0.224 72 H C 0.116 175.465 175.328 0.034 0.000 1.690 72 H CA -0.216 55.848 56.048 0.028 0.000 1.217 72 H CB -0.001 29.774 29.762 0.021 0.000 1.619 72 H HN 0.163 nan 8.280 nan 0.000 0.528 73 V N 1.893 121.861 119.914 0.091 0.000 3.413 73 V HA -0.021 4.099 4.120 0.000 0.000 0.344 73 V C 0.447 176.586 176.094 0.075 0.000 1.225 73 V CA 0.814 63.173 62.300 0.098 0.000 1.324 73 V CB -0.488 31.386 31.823 0.085 0.000 1.161 73 V HN 0.560 nan 8.190 nan 0.000 0.432 74 D N -0.418 120.025 120.400 0.072 0.000 2.936 74 D HA 0.112 4.753 4.640 0.000 0.000 0.297 74 D C -0.052 176.272 176.300 0.040 0.000 1.677 74 D CA 0.070 54.097 54.000 0.046 0.000 0.821 74 D CB 0.044 40.868 40.800 0.040 0.000 1.358 74 D HN 0.290 nan 8.370 nan 0.000 0.448 75 D N 0.060 120.489 120.400 0.048 0.000 3.091 75 D HA 0.089 4.729 4.640 0.000 0.000 0.306 75 D C 1.224 177.535 176.300 0.018 0.000 1.660 75 D CA -0.067 53.947 54.000 0.023 0.000 0.795 75 D CB -0.259 40.550 40.800 0.014 0.000 1.331 75 D HN 0.168 nan 8.370 nan 0.000 0.490 76 M N 0.140 119.749 119.600 0.016 0.000 2.195 76 M HA -0.069 4.411 4.480 0.000 0.000 0.260 76 M C -1.010 175.266 176.300 -0.039 0.000 1.066 76 M CA 1.833 57.128 55.300 -0.009 0.000 1.089 76 M CB -0.655 31.914 32.600 -0.050 0.000 1.377 76 M HN 0.062 nan 8.290 nan 0.000 0.411 77 P HA -0.137 nan 4.420 nan 0.000 0.215 77 P C 0.809 178.078 177.300 -0.052 0.000 1.157 77 P CA 1.388 64.454 63.100 -0.056 0.000 0.868 77 P CB -0.102 31.570 31.700 -0.047 0.000 0.788 78 N N -0.675 117.996 118.700 -0.047 0.000 2.251 78 N HA -0.057 4.683 4.740 0.000 0.000 0.181 78 N C 1.645 177.118 175.510 -0.062 0.000 1.019 78 N CA 1.182 54.198 53.050 -0.056 0.000 0.862 78 N CB -0.832 37.616 38.487 -0.064 0.000 0.992 78 N HN -0.116 nan 8.380 nan 0.000 0.429 79 A N -0.207 122.578 122.820 -0.058 0.000 1.978 79 A HA -0.042 4.278 4.320 0.000 0.000 0.220 79 A C 1.708 179.292 177.584 0.001 0.000 1.170 79 A CA 1.166 53.181 52.037 -0.037 0.000 0.636 79 A CB -0.415 18.625 19.000 0.068 0.000 0.810 79 A HN 0.338 nan 8.150 nan 0.000 0.448 80 L N -1.737 119.477 121.223 -0.015 0.000 2.609 80 L HA 0.211 4.551 4.340 0.000 0.000 0.230 80 L C 2.284 179.133 176.870 -0.035 0.000 1.087 80 L CA 1.160 55.988 54.840 -0.021 0.000 0.874 80 L CB -0.515 41.513 42.059 -0.051 0.000 1.114 80 L HN 0.297 nan 8.230 nan 0.000 0.488 81 S N 0.021 115.692 115.700 -0.048 0.000 2.434 81 S HA -0.337 4.133 4.470 0.000 0.000 0.243 81 S C 2.186 176.758 174.600 -0.047 0.000 1.045 81 S CA 1.515 59.680 58.200 -0.059 0.000 1.019 81 S CB -0.043 63.124 63.200 -0.054 0.000 0.811 81 S HN 0.529 nan 8.310 nan 0.000 0.485 82 A N 1.411 124.219 122.820 -0.021 0.000 1.851 82 A HA -0.051 4.269 4.320 0.000 0.000 0.216 82 A C 2.033 179.628 177.584 0.018 0.000 1.195 82 A CA 1.455 53.491 52.037 -0.001 0.000 0.622 82 A CB -0.761 18.249 19.000 0.017 0.000 0.831 82 A HN 0.494 nan 8.150 nan 0.000 0.444 83 L N 0.481 121.736 121.223 0.054 0.000 2.131 83 L HA -0.127 4.213 4.340 0.000 0.000 0.210 83 L C 2.716 179.678 176.870 0.153 0.000 1.092 83 L CA 1.997 56.934 54.840 0.162 0.000 0.759 83 L CB -1.725 40.432 42.059 0.164 0.000 0.903 83 L HN 0.420 nan 8.230 nan 0.000 0.435 84 S N 0.038 115.731 115.700 -0.011 0.000 2.378 84 S HA -0.226 4.244 4.470 0.000 0.000 0.221 84 S C 1.583 176.081 174.600 -0.169 0.000 1.037 84 S CA 1.576 59.709 58.200 -0.113 0.000 1.069 84 S CB -0.405 62.699 63.200 -0.161 0.000 1.006 84 S HN 0.465 nan 8.310 nan 0.000 0.423 85 D N 1.403 121.670 120.400 -0.220 0.000 2.116 85 D HA -0.121 4.519 4.640 0.000 0.000 0.193 85 D C 1.986 178.178 176.300 -0.180 0.000 0.998 85 D CA 0.909 54.702 54.000 -0.345 0.000 0.836 85 D CB -0.445 40.250 40.800 -0.175 0.000 0.951 85 D HN 0.200 nan 8.370 nan 0.000 0.449 86 L N 0.592 121.778 121.223 -0.062 0.000 1.970 86 L HA -0.256 4.084 4.340 0.000 0.000 0.212 86 L C 2.312 179.138 176.870 -0.075 0.000 1.071 86 L CA 1.938 56.738 54.840 -0.065 0.000 0.751 86 L CB -0.435 41.571 42.059 -0.090 0.000 0.889 86 L HN 0.111 nan 8.230 nan 0.000 0.432 87 H N -0.628 118.459 119.070 0.028 0.000 2.395 87 H HA 0.003 4.559 4.556 0.000 0.000 0.299 87 H C 2.170 177.560 175.328 0.102 0.000 1.070 87 H CA 1.332 57.457 56.048 0.128 0.000 1.356 87 H CB -0.133 29.829 29.762 0.334 0.000 1.401 87 H HN 0.507 nan 8.280 nan 0.000 0.524 88 A N 0.637 123.455 122.820 -0.003 0.000 1.832 88 A HA -0.129 4.191 4.320 0.000 0.000 0.214 88 A C 1.521 178.957 177.584 -0.248 0.000 1.200 88 A CA 1.461 53.228 52.037 -0.450 0.000 0.610 88 A CB -0.769 17.731 19.000 -0.833 0.000 0.842 88 A HN 0.478 nan 8.150 nan 0.000 0.444 89 H N -1.465 117.498 119.070 -0.178 0.000 3.446 89 H HA 0.037 4.593 4.556 -0.000 0.000 0.314 89 H C 2.045 177.353 175.328 -0.034 0.000 1.099 89 H CA 0.508 56.497 56.048 -0.099 0.000 1.444 89 H CB -0.170 29.539 29.762 -0.088 0.000 1.762 89 H HN 0.331 nan 8.280 nan 0.000 0.986 90 K N 1.183 121.662 120.400 0.132 0.000 2.163 90 K HA -0.288 4.032 4.320 0.000 0.000 0.222 90 K C 1.951 178.568 176.600 0.028 0.000 0.990 90 K CA 2.256 58.568 56.287 0.041 0.000 0.959 90 K CB -1.216 31.285 32.500 0.003 0.000 0.882 90 K HN 0.420 nan 8.250 nan 0.000 0.472 91 L N -0.954 120.284 121.223 0.026 0.000 2.044 91 L HA 0.033 4.373 4.340 0.000 0.000 0.205 91 L C 0.921 177.892 176.870 0.169 0.000 1.075 91 L CA 1.230 56.101 54.840 0.053 0.000 0.747 91 L CB -0.231 41.832 42.059 0.007 0.000 0.903 91 L HN 0.370 nan 8.230 nan 0.000 0.435 92 R N -0.323 120.311 120.500 0.223 0.000 3.184 92 R HA -0.108 4.232 4.340 0.000 0.000 0.257 92 R C -0.932 175.652 176.300 0.473 0.000 0.999 92 R CA -0.270 56.028 56.100 0.330 0.000 0.670 92 R CB -1.846 28.591 30.300 0.229 0.000 1.197 92 R HN 0.066 nan 8.270 nan 0.000 0.419 93 V N 1.355 121.536 119.914 0.444 0.000 2.427 93 V HA 0.029 4.149 4.120 0.000 0.000 0.268 93 V C 1.050 177.265 176.094 0.202 0.000 1.046 93 V CA -0.285 62.122 62.300 0.177 0.000 0.970 93 V CB 1.239 33.004 31.823 -0.098 0.000 1.001 93 V HN 0.205 nan 8.190 nan 0.000 0.476 94 D N 7.289 127.762 120.400 0.123 0.000 2.520 94 D HA 0.010 4.650 4.640 0.000 0.000 0.243 94 D C -1.422 174.869 176.300 -0.015 0.000 1.160 94 D CA -1.135 52.895 54.000 0.048 0.000 0.877 94 D CB 1.793 42.653 40.800 0.100 0.000 1.150 94 D HN 0.276 nan 8.370 nan 0.000 0.494 95 P HA -0.173 nan 4.420 nan 0.000 0.217 95 P C 1.602 178.948 177.300 0.075 0.000 1.148 95 P CA 0.334 63.502 63.100 0.114 0.000 0.828 95 P CB 0.260 31.898 31.700 -0.103 0.000 0.783 96 V N -0.065 119.833 119.914 -0.028 0.000 2.453 96 V HA -0.319 3.801 4.120 0.000 0.000 0.252 96 V C 1.758 177.783 176.094 -0.114 0.000 1.068 96 V CA 2.159 64.421 62.300 -0.062 0.000 1.070 96 V CB -1.204 30.578 31.823 -0.068 0.000 0.664 96 V HN 0.171 nan 8.190 nan 0.000 0.461 97 N N -1.053 117.548 118.700 -0.164 0.000 2.309 97 N HA -0.113 4.627 4.740 0.000 0.000 0.182 97 N C 1.578 176.886 175.510 -0.337 0.000 1.018 97 N CA 1.197 54.073 53.050 -0.291 0.000 0.876 97 N CB -0.188 38.056 38.487 -0.405 0.000 0.972 97 N HN 0.498 nan 8.380 nan 0.000 0.434 98 F N 1.297 121.163 119.950 -0.141 0.000 2.365 98 F HA -0.032 4.495 4.527 0.000 0.000 0.300 98 F C 2.245 177.970 175.800 -0.125 0.000 1.090 98 F CA 0.916 58.836 58.000 -0.134 0.000 1.408 98 F CB 0.048 38.973 39.000 -0.125 0.000 1.060 98 F HN -0.114 nan 8.300 nan 0.000 0.534 99 K N 0.148 120.557 120.400 0.014 0.000 2.076 99 K HA 0.003 4.323 4.320 0.000 0.000 0.204 99 K C 1.980 178.525 176.600 -0.092 0.000 1.051 99 K CA 0.679 56.947 56.287 -0.032 0.000 0.949 99 K CB -0.202 32.263 32.500 -0.058 0.000 0.726 99 K HN 0.172 nan 8.250 nan 0.000 0.443 100 L N 0.598 121.690 121.223 -0.218 0.000 2.131 100 L HA -0.185 4.155 4.340 0.000 0.000 0.210 100 L C 2.207 178.987 176.870 -0.149 0.000 1.092 100 L CA 0.560 55.179 54.840 -0.369 0.000 0.759 100 L CB -0.339 41.335 42.059 -0.642 0.000 0.903 100 L HN 0.211 nan 8.230 nan 0.000 0.435 101 L N -0.931 120.218 121.223 -0.123 0.000 2.095 101 L HA -0.090 4.250 4.340 0.000 0.000 0.204 101 L C 2.604 179.460 176.870 -0.025 0.000 1.080 101 L CA 1.567 56.357 54.840 -0.083 0.000 0.759 101 L CB -0.413 41.578 42.059 -0.114 0.000 0.914 101 L HN 0.043 nan 8.230 nan 0.000 0.439 102 S N -0.913 114.787 115.700 -0.000 0.000 2.365 102 S HA -0.338 4.132 4.470 0.000 0.000 0.225 102 S C 1.984 176.612 174.600 0.047 0.000 1.039 102 S CA 1.766 59.983 58.200 0.029 0.000 1.033 102 S CB -0.774 62.448 63.200 0.037 0.000 0.887 102 S HN 0.783 nan 8.310 nan 0.000 0.447 103 H N 0.305 119.371 119.070 -0.005 0.000 2.387 103 H HA -0.072 4.484 4.556 0.000 0.000 0.299 103 H C 2.054 177.391 175.328 0.016 0.000 1.099 103 H CA 1.730 57.792 56.048 0.023 0.000 1.315 103 H CB -0.695 29.086 29.762 0.031 0.000 1.380 103 H HN 0.378 nan 8.280 nan 0.000 0.513 104 C N -0.134 119.104 119.300 -0.103 0.000 2.450 104 C HA 0.022 4.482 4.460 0.000 0.000 0.279 104 C C 2.883 177.762 174.990 -0.185 0.000 1.335 104 C CA 0.563 59.489 59.018 -0.154 0.000 1.749 104 C CB -1.000 26.727 27.740 -0.022 0.000 1.963 104 C HN 0.581 nan 8.230 nan 0.000 0.501 105 L N -0.011 121.144 121.223 -0.114 0.000 2.072 105 L HA -0.114 4.226 4.340 0.000 0.000 0.205 105 L C 2.487 179.272 176.870 -0.141 0.000 1.079 105 L CA 1.266 56.059 54.840 -0.078 0.000 0.752 105 L CB -0.470 41.601 42.059 0.021 0.000 0.906 105 L HN 0.377 nan 8.230 nan 0.000 0.436 106 L N -1.089 120.040 121.223 -0.157 0.000 2.005 106 L HA -0.199 4.141 4.340 0.000 0.000 0.207 106 L C 2.551 179.147 176.870 -0.457 0.000 1.072 106 L CA 0.963 55.664 54.840 -0.230 0.000 0.744 106 L CB -0.610 41.380 42.059 -0.114 0.000 0.895 106 L HN 0.025 nan 8.230 nan 0.000 0.433 107 V N -0.352 119.296 119.914 -0.444 0.000 2.370 107 V HA -0.350 3.770 4.120 0.000 0.000 0.252 107 V C 2.562 178.393 176.094 -0.438 0.000 1.068 107 V CA 2.423 64.462 62.300 -0.434 0.000 1.061 107 V CB -0.943 30.637 31.823 -0.406 0.000 0.656 107 V HN 0.513 nan 8.190 nan 0.000 0.455 108 T N 0.069 114.370 114.554 -0.423 0.000 2.674 108 T HA -0.144 4.207 4.350 0.000 0.000 0.265 108 T C 1.786 176.072 174.700 -0.689 0.000 1.039 108 T CA 1.426 63.200 62.100 -0.542 0.000 1.150 108 T CB -0.313 68.289 68.868 -0.443 0.000 0.864 108 T HN 0.198 nan 8.240 nan 0.000 0.427 109 L N 0.867 121.764 121.223 -0.543 0.000 2.275 109 L HA 0.149 4.489 4.340 0.000 0.000 0.215 109 L C 2.529 178.984 176.870 -0.691 0.000 1.119 109 L CA 0.914 55.454 54.840 -0.500 0.000 0.790 109 L CB -1.055 40.850 42.059 -0.257 0.000 0.919 109 L HN 0.231 nan 8.230 nan 0.000 0.443 110 A N -1.082 121.179 122.820 -0.932 0.000 1.935 110 A HA 0.112 4.432 4.320 0.000 0.000 0.214 110 A C 2.322 179.683 177.584 -0.371 0.000 1.178 110 A CA 1.042 52.528 52.037 -0.919 0.000 0.640 110 A CB -0.519 17.958 19.000 -0.872 0.000 0.825 110 A HN 0.303 nan 8.150 nan 0.000 0.447 111 A N -1.754 120.884 122.820 -0.303 0.000 2.206 111 A HA 0.042 4.362 4.320 0.000 0.000 0.211 111 A C 1.535 179.160 177.584 0.069 0.000 1.158 111 A CA 1.037 53.016 52.037 -0.096 0.000 0.761 111 A CB -0.627 18.333 19.000 -0.067 0.000 0.801 111 A HN 0.739 nan 8.150 nan 0.000 0.473 112 H N -2.176 116.686 119.070 -0.347 0.000 3.241 112 H HA 0.349 4.905 4.556 0.000 0.000 0.260 112 H C -0.560 174.671 175.328 -0.163 0.000 1.084 112 H CA -0.193 55.664 56.048 -0.319 0.000 1.203 112 H CB 0.704 30.063 29.762 -0.672 0.000 1.524 112 H HN 0.243 nan 8.280 nan 0.000 0.521 113 L N 3.690 124.902 121.223 -0.019 0.000 2.495 113 L HA 0.209 4.550 4.340 0.000 0.000 0.248 113 L C -1.724 175.190 176.870 0.074 0.000 1.229 113 L CA -1.575 53.296 54.840 0.052 0.000 0.942 113 L CB 1.502 43.622 42.059 0.102 0.000 1.242 113 L HN 0.012 nan 8.230 nan 0.000 0.484 114 P HA -0.242 nan 4.420 nan 0.000 0.205 114 P C 1.082 178.443 177.300 0.102 0.000 1.164 114 P CA 1.738 64.874 63.100 0.060 0.000 0.938 114 P CB 0.478 32.194 31.700 0.027 0.000 0.777 115 A N -0.756 122.111 122.820 0.079 0.000 2.251 115 A HA -0.015 4.306 4.320 0.000 0.000 0.209 115 A C 1.992 179.627 177.584 0.086 0.000 1.187 115 A CA 0.363 52.445 52.037 0.074 0.000 0.823 115 A CB -0.605 18.424 19.000 0.048 0.000 0.846 115 A HN 0.242 nan 8.150 nan 0.000 0.486 116 E N -0.772 119.496 120.200 0.114 0.000 2.122 116 E HA -0.056 4.294 4.350 0.000 0.000 0.190 116 E C 0.188 176.887 176.600 0.165 0.000 0.977 116 E CA 0.252 56.725 56.400 0.122 0.000 0.820 116 E CB -0.412 29.366 29.700 0.129 0.000 0.770 116 E HN 0.537 nan 8.360 nan 0.000 0.462 117 F N 4.634 124.605 119.950 0.035 0.000 2.651 117 F HA 0.018 4.545 4.527 0.000 0.000 0.367 117 F C 0.703 176.538 175.800 0.058 0.000 1.225 117 F CA -0.305 57.719 58.000 0.039 0.000 1.310 117 F CB -0.680 38.324 39.000 0.007 0.000 1.724 117 F HN -0.175 nan 8.300 nan 0.000 0.662 118 T N 0.924 115.403 114.554 -0.125 0.000 2.726 118 T HA 0.233 4.583 4.350 0.000 0.000 0.294 118 T C -1.586 172.965 174.700 -0.248 0.000 1.013 118 T CA -1.365 60.657 62.100 -0.131 0.000 0.996 118 T CB 1.091 69.920 68.868 -0.064 0.000 1.016 118 T HN 0.110 nan 8.240 nan 0.000 0.529 119 P HA 0.037 nan 4.420 nan 0.000 0.216 119 P C 1.776 178.980 177.300 -0.160 0.000 1.153 119 P CA 1.534 64.538 63.100 -0.160 0.000 0.848 119 P CB -0.406 31.232 31.700 -0.103 0.000 0.787 120 A N -0.463 122.290 122.820 -0.110 0.000 1.892 120 A HA -0.209 4.111 4.320 0.000 0.000 0.218 120 A C 2.335 179.871 177.584 -0.080 0.000 1.188 120 A CA 2.267 54.256 52.037 -0.081 0.000 0.631 120 A CB -1.820 17.149 19.000 -0.052 0.000 0.822 120 A HN 0.030 nan 8.150 nan 0.000 0.447 121 V N -0.456 119.396 119.914 -0.104 0.000 2.307 121 V HA -0.298 3.822 4.120 0.000 0.000 0.245 121 V C 2.438 178.472 176.094 -0.101 0.000 1.045 121 V CA 2.279 64.530 62.300 -0.082 0.000 1.024 121 V CB -1.163 30.619 31.823 -0.067 0.000 0.651 121 V HN 0.872 nan 8.190 nan 0.000 0.449 122 H N 0.055 118.815 119.070 -0.517 0.000 2.426 122 H HA -0.203 4.353 4.556 0.000 0.000 0.298 122 H C 2.146 177.390 175.328 -0.139 0.000 1.107 122 H CA 1.352 57.071 56.048 -0.548 0.000 1.298 122 H CB 0.156 29.430 29.762 -0.814 0.000 1.377 122 H HN 0.450 nan 8.280 nan 0.000 0.519 123 A N 0.013 122.814 122.820 -0.032 0.000 1.843 123 A HA -0.107 4.213 4.320 0.000 0.000 0.213 123 A C 2.590 180.201 177.584 0.046 0.000 1.202 123 A CA 1.252 53.271 52.037 -0.030 0.000 0.607 123 A CB -0.826 18.126 19.000 -0.080 0.000 0.847 123 A HN 0.454 nan 8.150 nan 0.000 0.445 124 S N -0.017 115.702 115.700 0.031 0.000 2.407 124 S HA -0.156 4.314 4.470 0.000 0.000 0.235 124 S C 1.774 176.441 174.600 0.113 0.000 1.036 124 S CA 1.607 59.838 58.200 0.052 0.000 1.013 124 S CB -0.461 62.751 63.200 0.021 0.000 0.820 124 S HN 0.470 nan 8.310 nan 0.000 0.476 125 L N 0.934 122.247 121.223 0.149 0.000 2.102 125 L HA -0.041 4.299 4.340 0.000 0.000 0.202 125 L C 2.521 179.544 176.870 0.255 0.000 1.076 125 L CA 1.229 56.204 54.840 0.226 0.000 0.761 125 L CB -0.623 41.593 42.059 0.262 0.000 0.921 125 L HN 0.298 nan 8.230 nan 0.000 0.444 126 D N 0.876 121.420 120.400 0.241 0.000 2.182 126 D HA -0.259 4.382 4.640 0.000 0.000 0.201 126 D C 2.031 178.403 176.300 0.121 0.000 0.986 126 D CA 1.357 55.475 54.000 0.197 0.000 0.847 126 D CB 0.233 41.170 40.800 0.228 0.000 0.942 126 D HN 0.198 nan 8.370 nan 0.000 0.467 127 K N -0.995 119.476 120.400 0.118 0.000 2.155 127 K HA -0.123 4.197 4.320 0.000 0.000 0.203 127 K C 2.148 178.801 176.600 0.089 0.000 1.052 127 K CA 0.599 56.932 56.287 0.078 0.000 0.948 127 K CB -0.241 32.299 32.500 0.067 0.000 0.728 127 K HN 0.089 nan 8.250 nan 0.000 0.448 128 F N 1.297 121.235 119.950 -0.020 0.000 2.098 128 F HA -0.062 4.465 4.527 -0.000 0.000 0.294 128 F C 1.481 177.243 175.800 -0.063 0.000 1.107 128 F CA 1.209 59.176 58.000 -0.054 0.000 1.234 128 F CB -0.281 38.672 39.000 -0.080 0.000 1.002 128 F HN -0.105 nan 8.300 nan 0.000 0.472 129 L N 0.273 121.384 121.223 -0.187 0.000 2.265 129 L HA -0.167 4.173 4.340 0.000 0.000 0.215 129 L C 2.686 179.423 176.870 -0.221 0.000 1.117 129 L CA 0.874 55.543 54.840 -0.286 0.000 0.782 129 L CB -1.204 40.836 42.059 -0.031 0.000 0.914 129 L HN 0.338 nan 8.230 nan 0.000 0.441 130 A N -0.686 122.053 122.820 -0.135 0.000 1.872 130 A HA -0.154 4.166 4.320 0.000 0.000 0.214 130 A C 2.530 180.020 177.584 -0.155 0.000 1.187 130 A CA 1.807 53.783 52.037 -0.101 0.000 0.614 130 A CB -0.529 18.442 19.000 -0.047 0.000 0.826 130 A HN 0.303 nan 8.150 nan 0.000 0.442 131 S N -0.416 115.171 115.700 -0.189 0.000 2.382 131 S HA -0.125 4.345 4.470 0.000 0.000 0.228 131 S C 1.907 176.348 174.600 -0.265 0.000 1.027 131 S CA 1.404 59.487 58.200 -0.195 0.000 0.991 131 S CB -0.398 62.702 63.200 -0.167 0.000 0.823 131 S HN 0.339 nan 8.310 nan 0.000 0.469 132 V N 1.257 120.932 119.914 -0.397 0.000 2.261 132 V HA -0.163 3.957 4.120 0.000 0.000 0.246 132 V C 2.435 178.345 176.094 -0.306 0.000 1.047 132 V CA 1.895 63.963 62.300 -0.387 0.000 1.015 132 V CB -0.991 30.534 31.823 -0.497 0.000 0.642 132 V HN 0.411 nan 8.190 nan 0.000 0.446 133 S N -0.237 115.308 115.700 -0.258 0.000 2.359 133 S HA -0.268 4.202 4.470 0.000 0.000 0.222 133 S C 2.103 176.504 174.600 -0.332 0.000 1.038 133 S CA 2.196 60.234 58.200 -0.271 0.000 1.051 133 S CB -0.625 62.507 63.200 -0.114 0.000 0.944 133 S HN 0.685 nan 8.310 nan 0.000 0.433 134 T N 2.149 116.571 114.554 -0.220 0.000 2.620 134 T HA -0.165 4.185 4.350 0.000 0.000 0.267 134 T C 1.875 176.455 174.700 -0.201 0.000 1.044 134 T CA 1.763 63.756 62.100 -0.178 0.000 1.161 134 T CB -0.673 68.118 68.868 -0.129 0.000 0.862 134 T HN 0.191 nan 8.240 nan 0.000 0.438 135 V N 1.346 121.132 119.914 -0.214 0.000 2.295 135 V HA -0.117 4.003 4.120 0.000 0.000 0.246 135 V C 2.524 178.465 176.094 -0.254 0.000 1.049 135 V CA 1.497 63.679 62.300 -0.197 0.000 1.024 135 V CB -0.688 31.031 31.823 -0.174 0.000 0.648 135 V HN 0.468 nan 8.190 nan 0.000 0.447 136 L N 0.744 121.737 121.223 -0.383 0.000 2.187 136 L HA -0.161 4.179 4.340 0.000 0.000 0.213 136 L C 2.413 178.992 176.870 -0.484 0.000 1.100 136 L CA 2.098 56.635 54.840 -0.505 0.000 0.765 136 L CB -0.953 40.574 42.059 -0.887 0.000 0.904 136 L HN 0.624 nan 8.230 nan 0.000 0.437 137 T N -4.996 109.303 114.554 -0.425 0.000 3.086 137 T HA 0.013 4.363 4.350 0.000 0.000 0.250 137 T C 1.797 176.506 174.700 0.016 0.000 1.074 137 T CA 0.440 62.492 62.100 -0.081 0.000 0.988 137 T CB 0.025 68.851 68.868 -0.070 0.000 0.988 137 T HN 0.351 nan 8.240 nan 0.000 0.530 138 S N 1.912 117.551 115.700 -0.103 0.000 2.440 138 S HA -0.072 4.398 4.470 0.000 0.000 0.238 138 S C 1.693 176.249 174.600 -0.073 0.000 1.010 138 S CA 0.370 58.527 58.200 -0.073 0.000 0.972 138 S CB -0.479 62.663 63.200 -0.096 0.000 0.774 138 S HN 0.319 nan 8.310 nan 0.000 0.501 139 K N 0.467 120.769 120.400 -0.164 0.000 2.505 139 K HA 0.146 4.467 4.320 0.000 0.000 0.192 139 K C -0.048 176.398 176.600 -0.257 0.000 1.025 139 K CA 0.344 56.468 56.287 -0.271 0.000 1.086 139 K CB -0.353 31.840 32.500 -0.512 0.000 0.840 139 K HN 0.661 nan 8.250 nan 0.000 0.514 140 Y N -0.150 120.135 120.300 -0.024 0.000 2.507 140 Y HA 0.203 4.754 4.550 0.000 0.000 0.254 140 Y C 0.805 176.711 175.900 0.011 0.000 1.171 140 Y CA -0.378 57.734 58.100 0.020 0.000 1.238 140 Y CB 0.664 39.134 38.460 0.016 0.000 1.148 140 Y HN -0.128 nan 8.280 nan 0.000 0.525 141 R N 0.000 120.564 120.500 0.107 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.137 56.100 0.062 0.000 0.921 141 R CB 0.000 30.321 30.300 0.035 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535