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 1hgc_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 2 L N 5.267 126.505 121.223 0.025 0.000 2.290 2 L HA 0.610 4.945 4.340 -0.008 0.000 0.284 2 L C 0.755 177.637 176.870 0.020 0.000 1.078 2 L CA 0.140 55.001 54.840 0.035 0.000 0.815 2 L CB 1.687 43.784 42.059 0.063 0.000 1.162 2 L HN 0.859 nan 8.230 nan 0.000 0.435 3 S N 2.679 118.388 115.700 0.014 0.000 2.672 3 S HA 0.431 4.896 4.470 -0.008 0.000 0.276 3 S C -1.948 172.655 174.600 0.004 0.000 1.207 3 S CA -1.323 56.880 58.200 0.006 0.000 1.002 3 S CB 1.487 64.689 63.200 0.002 0.000 0.998 3 S HN 0.365 nan 8.310 nan 0.000 0.542 4 P HA -0.042 nan 4.420 nan 0.000 0.217 4 P C 1.276 178.572 177.300 -0.006 0.000 1.148 4 P CA 1.876 64.975 63.100 -0.002 0.000 0.828 4 P CB -0.169 31.530 31.700 -0.003 0.000 0.783 5 A N -0.866 121.951 122.820 -0.005 0.000 2.021 5 A HA -0.115 4.200 4.320 -0.008 0.000 0.216 5 A C 1.908 179.487 177.584 -0.008 0.000 1.163 5 A CA 1.272 53.305 52.037 -0.008 0.000 0.676 5 A CB -0.936 18.059 19.000 -0.008 0.000 0.818 5 A HN 0.053 nan 8.150 nan 0.000 0.453 6 D N 0.505 120.903 120.400 -0.003 0.000 2.084 6 D HA -0.131 4.504 4.640 -0.008 0.000 0.194 6 D C 1.833 178.123 176.300 -0.017 0.000 0.990 6 D CA 1.387 55.389 54.000 0.003 0.000 0.826 6 D CB -0.266 40.548 40.800 0.024 0.000 0.971 6 D HN 0.447 nan 8.370 nan 0.000 0.453 7 K N 0.133 120.522 120.400 -0.018 0.000 2.063 7 K HA -0.100 4.215 4.320 -0.008 0.000 0.208 7 K C 2.217 178.784 176.600 -0.056 0.000 1.048 7 K CA 1.319 57.579 56.287 -0.045 0.000 0.928 7 K CB -0.276 32.211 32.500 -0.023 0.000 0.713 7 K HN 0.046 nan 8.250 nan 0.000 0.442 8 T N 1.275 115.811 114.554 -0.031 0.000 2.746 8 T HA -0.089 4.256 4.350 -0.008 0.000 0.267 8 T C 1.597 176.285 174.700 -0.019 0.000 1.039 8 T CA 1.321 63.407 62.100 -0.022 0.000 1.142 8 T CB -0.218 68.642 68.868 -0.013 0.000 0.866 8 T HN 0.187 nan 8.240 nan 0.000 0.444 9 N N 1.038 119.726 118.700 -0.020 0.000 2.142 9 N HA -0.083 4.652 4.740 -0.008 0.000 0.186 9 N C 2.127 177.629 175.510 -0.014 0.000 1.023 9 N CA 1.349 54.393 53.050 -0.010 0.000 0.852 9 N CB -0.698 37.783 38.487 -0.010 0.000 0.998 9 N HN 0.436 nan 8.380 nan 0.000 0.424 10 V N -0.829 119.044 119.914 -0.069 0.000 2.453 10 V HA -0.027 4.087 4.120 -0.008 0.000 0.247 10 V C 1.972 178.008 176.094 -0.097 0.000 1.048 10 V CA 1.279 63.487 62.300 -0.155 0.000 1.049 10 V CB -0.392 31.161 31.823 -0.450 0.000 0.672 10 V HN 0.085 nan 8.190 nan 0.000 0.457 11 K N 0.880 121.233 120.400 -0.078 0.000 2.026 11 K HA -0.010 4.305 4.320 -0.008 0.000 0.208 11 K C 2.463 179.089 176.600 0.045 0.000 1.048 11 K CA 1.659 57.936 56.287 -0.016 0.000 0.929 11 K CB -0.541 31.941 32.500 -0.029 0.000 0.713 11 K HN 0.607 nan 8.250 nan 0.000 0.439 12 A N 1.335 124.172 122.820 0.029 0.000 1.898 12 A HA -0.095 4.220 4.320 -0.008 0.000 0.216 12 A C 2.335 179.958 177.584 0.065 0.000 1.181 12 A CA 1.821 53.882 52.037 0.040 0.000 0.620 12 A CB -0.628 18.387 19.000 0.025 0.000 0.819 12 A HN 0.350 nan 8.150 nan 0.000 0.442 13 A N -1.435 121.440 122.820 0.091 0.000 1.877 13 A HA -0.180 4.135 4.320 -0.008 0.000 0.216 13 A C 2.154 179.832 177.584 0.156 0.000 1.186 13 A CA 1.322 53.436 52.037 0.130 0.000 0.620 13 A CB -0.941 18.159 19.000 0.167 0.000 0.822 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.804 122.100 121.300 -0.007 0.000 2.363 14 W HA -0.147 4.506 4.660 -0.012 0.000 0.296 14 W C 2.109 178.643 176.519 0.025 0.000 1.212 14 W CA 1.520 58.869 57.345 0.007 0.000 1.260 14 W CB -0.422 28.998 29.460 -0.067 0.000 1.131 14 W HN 0.401 nan 8.180 nan 0.000 0.530 15 G N 0.936 109.764 108.800 0.048 0.000 2.440 15 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.218 15 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.218 15 G C 1.604 176.469 174.900 -0.058 0.000 1.154 15 G CA 0.889 45.987 45.100 -0.002 0.000 0.767 15 G HN 0.064 nan 8.290 nan 0.000 0.552 16 K N 0.235 120.611 120.400 -0.040 0.000 2.148 16 K HA 0.063 4.377 4.320 -0.008 0.000 0.204 16 K C 2.648 179.221 176.600 -0.045 0.000 1.050 16 K CA 0.425 56.698 56.287 -0.023 0.000 0.942 16 K CB -0.696 31.811 32.500 0.012 0.000 0.724 16 K HN 0.279 nan 8.250 nan 0.000 0.446 17 V N 0.685 120.510 119.914 -0.149 0.000 2.255 17 V HA -0.255 3.860 4.120 -0.008 0.000 0.247 17 V C 1.971 177.941 176.094 -0.208 0.000 1.051 17 V CA 2.090 64.276 62.300 -0.189 0.000 1.018 17 V CB -1.173 30.257 31.823 -0.655 0.000 0.641 17 V HN 0.608 nan 8.190 nan 0.000 0.445 18 G N 0.065 108.689 108.800 -0.294 0.000 2.692 18 G HA2 -0.439 3.516 3.960 -0.008 0.000 0.339 18 G HA3 -0.439 3.516 3.960 -0.008 0.000 0.339 18 G C 1.369 176.116 174.900 -0.256 0.000 1.226 18 G CA 1.458 46.437 45.100 -0.202 0.000 0.979 18 G HN 1.180 nan 8.290 nan 0.000 0.549 19 A N -1.100 121.575 122.820 -0.241 0.000 1.997 19 A HA -0.117 4.198 4.320 -0.008 0.000 0.221 19 A C 1.895 179.059 177.584 -0.701 0.000 1.172 19 A CA 2.383 54.152 52.037 -0.446 0.000 0.645 19 A CB -0.655 17.996 19.000 -0.582 0.000 0.813 19 A HN 0.829 nan 8.150 nan 0.000 0.454 20 H N -1.232 117.492 119.070 -0.577 0.000 2.551 20 H HA 0.363 4.915 4.556 -0.008 0.000 0.271 20 H C 2.248 177.027 175.328 -0.915 0.000 0.984 20 H CA 0.448 55.957 56.048 -0.898 0.000 1.164 20 H CB -0.154 28.618 29.762 -1.651 0.000 1.437 20 H HN 0.566 nan 8.280 nan 0.000 0.550 21 A N 1.549 124.052 122.820 -0.528 0.000 1.882 21 A HA -0.266 4.049 4.320 -0.008 0.000 0.220 21 A C 2.746 180.270 177.584 -0.100 0.000 1.253 21 A CA 2.227 54.096 52.037 -0.280 0.000 0.664 21 A CB -1.379 17.537 19.000 -0.141 0.000 0.838 21 A HN 0.488 nan 8.150 nan 0.000 0.460 22 G N -1.177 107.561 108.800 -0.103 0.000 2.459 22 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.217 22 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.217 22 G C 1.359 176.232 174.900 -0.045 0.000 1.183 22 G CA 1.414 46.490 45.100 -0.041 0.000 0.776 22 G HN 0.539 nan 8.290 nan 0.000 0.552 23 E N -0.204 119.921 120.200 -0.125 0.000 2.097 23 E HA -0.139 4.206 4.350 -0.008 0.000 0.196 23 E C 2.253 178.876 176.600 0.040 0.000 1.000 23 E CA 1.108 57.462 56.400 -0.077 0.000 0.804 23 E CB -0.308 29.295 29.700 -0.162 0.000 0.740 23 E HN 0.576 nan 8.360 nan 0.000 0.454 24 Y N -0.662 119.577 120.300 -0.100 0.000 2.243 24 Y HA 0.136 4.683 4.550 -0.005 0.000 0.293 24 Y C 2.407 178.284 175.900 -0.038 0.000 1.124 24 Y CA 0.903 58.924 58.100 -0.132 0.000 1.159 24 Y CB -1.136 37.217 38.460 -0.178 0.000 1.008 24 Y HN 0.107 nan 8.280 nan 0.000 0.527 25 G N -0.078 108.821 108.800 0.164 0.000 2.440 25 G HA2 -0.237 3.717 3.960 -0.008 0.000 0.218 25 G HA3 -0.237 3.717 3.960 -0.008 0.000 0.218 25 G C 1.972 176.909 174.900 0.061 0.000 1.154 25 G CA 1.332 46.503 45.100 0.118 0.000 0.767 25 G HN 0.445 nan 8.290 nan 0.000 0.552 26 A N 0.590 123.446 122.820 0.060 0.000 1.877 26 A HA -0.064 4.251 4.320 -0.008 0.000 0.216 26 A C 2.178 179.778 177.584 0.028 0.000 1.186 26 A CA 2.061 54.131 52.037 0.054 0.000 0.620 26 A CB -0.497 18.539 19.000 0.060 0.000 0.822 26 A HN 0.476 nan 8.150 nan 0.000 0.443 27 E N -0.289 119.931 120.200 0.034 0.000 2.106 27 E HA -0.089 4.256 4.350 -0.008 0.000 0.192 27 E C 2.152 178.731 176.600 -0.035 0.000 0.984 27 E CA 0.856 57.260 56.400 0.006 0.000 0.806 27 E CB -0.227 29.498 29.700 0.042 0.000 0.750 27 E HN 0.541 nan 8.360 nan 0.000 0.458 28 A N 1.246 124.050 122.820 -0.026 0.000 1.908 28 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 28 A C 2.193 179.694 177.584 -0.139 0.000 1.181 28 A CA 1.100 53.104 52.037 -0.056 0.000 0.627 28 A CB -0.669 18.326 19.000 -0.009 0.000 0.818 28 A HN 0.292 nan 8.150 nan 0.000 0.445 29 L N -0.984 120.133 121.223 -0.177 0.000 1.994 29 L HA -0.238 4.097 4.340 -0.008 0.000 0.208 29 L C 2.746 179.308 176.870 -0.513 0.000 1.071 29 L CA 2.099 56.679 54.840 -0.433 0.000 0.745 29 L CB -0.614 41.289 42.059 -0.261 0.000 0.892 29 L HN 0.641 nan 8.230 nan 0.000 0.431 30 E N 0.292 120.391 120.200 -0.169 0.000 2.085 30 E HA -0.262 4.083 4.350 -0.008 0.000 0.194 30 E C 2.319 178.876 176.600 -0.072 0.000 0.994 30 E CA 1.282 57.661 56.400 -0.036 0.000 0.801 30 E CB 0.065 29.740 29.700 -0.042 0.000 0.743 30 E HN 0.297 nan 8.360 nan 0.000 0.453 31 R N -0.109 120.328 120.500 -0.106 0.000 2.091 31 R HA -0.141 4.194 4.340 -0.008 0.000 0.238 31 R C 2.553 178.811 176.300 -0.069 0.000 1.136 31 R CA 1.869 57.916 56.100 -0.088 0.000 0.959 31 R CB -0.313 29.937 30.300 -0.084 0.000 0.856 31 R HN 0.359 nan 8.270 nan 0.000 0.437 32 M N -0.137 119.404 119.600 -0.099 0.000 2.077 32 M HA -0.164 4.311 4.480 -0.008 0.000 0.261 32 M C 1.423 177.759 176.300 0.060 0.000 1.070 32 M CA 1.741 57.055 55.300 0.024 0.000 1.125 32 M CB -0.066 32.432 32.600 -0.170 0.000 1.339 32 M HN 0.016 nan 8.290 nan 0.000 0.409 33 F N 0.935 120.918 119.950 0.054 0.000 2.091 33 F HA -0.247 4.276 4.527 -0.006 0.000 0.299 33 F C 2.243 178.050 175.800 0.011 0.000 1.103 33 F CA 1.372 59.391 58.000 0.031 0.000 1.228 33 F CB -1.295 37.693 39.000 -0.019 0.000 0.984 33 F HN 0.179 nan 8.300 nan 0.000 0.477 34 L N -1.427 119.885 121.223 0.149 0.000 2.072 34 L HA -0.176 4.159 4.340 -0.008 0.000 0.205 34 L C 2.391 179.207 176.870 -0.091 0.000 1.079 34 L CA 1.447 56.302 54.840 0.025 0.000 0.752 34 L CB -0.748 41.299 42.059 -0.021 0.000 0.906 34 L HN 0.085 nan 8.230 nan 0.000 0.436 35 S N -0.997 114.555 115.700 -0.245 0.000 2.425 35 S HA 0.058 4.523 4.470 -0.008 0.000 0.225 35 S C 0.334 174.494 174.600 -0.734 0.000 1.024 35 S CA 0.574 58.404 58.200 -0.617 0.000 0.951 35 S CB 0.111 62.708 63.200 -1.004 0.000 0.796 35 S HN 0.191 nan 8.310 nan 0.000 0.498 36 F N 1.336 121.336 119.950 0.083 0.000 2.531 36 F HA 0.391 4.909 4.527 -0.015 0.000 0.333 36 F C -2.123 173.759 175.800 0.136 0.000 1.292 36 F CA -2.595 55.462 58.000 0.095 0.000 1.184 36 F CB 0.910 39.961 39.000 0.085 0.000 1.426 36 F HN -0.035 nan 8.300 nan 0.000 0.559 37 P HA -0.176 nan 4.420 nan 0.000 0.221 37 P C 1.617 179.034 177.300 0.194 0.000 1.145 37 P CA 1.560 64.769 63.100 0.182 0.000 0.795 37 P CB -0.253 31.507 31.700 0.101 0.000 0.775 38 T N -3.117 111.562 114.554 0.209 0.000 2.962 38 T HA -0.130 4.214 4.350 -0.008 0.000 0.270 38 T C 1.717 176.559 174.700 0.237 0.000 1.088 38 T CA 1.860 64.066 62.100 0.177 0.000 1.127 38 T CB -1.722 67.240 68.868 0.158 0.000 0.883 38 T HN 0.269 nan 8.240 nan 0.000 0.493 39 T N -0.058 114.700 114.554 0.339 0.000 2.962 39 T HA 0.057 4.402 4.350 -0.008 0.000 0.270 39 T C 1.809 176.862 174.700 0.587 0.000 1.088 39 T CA 0.681 63.066 62.100 0.476 0.000 1.127 39 T CB -0.456 68.670 68.868 0.429 0.000 0.883 39 T HN 0.432 nan 8.240 nan 0.000 0.493 40 K N 1.359 121.990 120.400 0.385 0.000 2.280 40 K HA -0.048 4.267 4.320 -0.008 0.000 0.202 40 K C 2.550 179.215 176.600 0.109 0.000 1.047 40 K CA 1.499 57.877 56.287 0.152 0.000 0.942 40 K CB -0.415 32.081 32.500 -0.007 0.000 0.739 40 K HN 0.679 nan 8.250 nan 0.000 0.457 41 T N -1.857 112.723 114.554 0.043 0.000 3.025 41 T HA -0.159 4.186 4.350 -0.008 0.000 0.270 41 T C 1.420 175.911 174.700 -0.349 0.000 1.126 41 T CA 0.970 62.957 62.100 -0.188 0.000 1.105 41 T CB -0.273 68.424 68.868 -0.285 0.000 0.884 41 T HN 0.207 nan 8.240 nan 0.000 0.522 42 Y N -0.150 120.125 120.300 -0.041 0.000 2.510 42 Y HA 0.418 4.963 4.550 -0.008 0.000 0.273 42 Y C 0.547 176.112 175.900 -0.559 0.000 1.119 42 Y CA -0.747 57.165 58.100 -0.314 0.000 1.286 42 Y CB 0.266 38.484 38.460 -0.404 0.000 1.061 42 Y HN 0.235 nan 8.280 nan 0.000 0.542 43 F N 0.419 120.343 119.950 -0.042 0.000 2.664 43 F HA 0.367 4.888 4.527 -0.009 0.000 0.322 43 F C -2.054 173.641 175.800 -0.176 0.000 1.324 43 F CA -2.440 55.354 58.000 -0.344 0.000 1.154 43 F CB 0.458 38.978 39.000 -0.799 0.000 1.236 43 F HN -0.072 nan 8.300 nan 0.000 0.532 44 P HA -0.107 nan 4.420 nan 0.000 0.221 44 P C 1.174 178.620 177.300 0.244 0.000 1.155 44 P CA 1.270 64.466 63.100 0.160 0.000 0.812 44 P CB -0.074 31.671 31.700 0.075 0.000 0.801 45 H N -2.650 116.477 119.070 0.095 0.000 2.536 45 H HA 0.243 4.794 4.556 -0.009 0.000 0.276 45 H C -0.007 175.534 175.328 0.355 0.000 1.019 45 H CA -0.655 55.500 56.048 0.178 0.000 1.159 45 H CB -1.040 28.831 29.762 0.182 0.000 1.373 45 H HN 0.044 nan 8.280 nan 0.000 0.584 46 F N 1.147 120.949 119.950 -0.247 0.000 2.557 46 F HA 0.307 4.829 4.527 -0.008 0.000 0.336 46 F C 0.332 176.061 175.800 -0.118 0.000 1.058 46 F CA -1.923 55.944 58.000 -0.221 0.000 0.988 46 F CB 1.393 40.243 39.000 -0.250 0.000 1.275 46 F HN -0.061 nan 8.300 nan 0.000 0.488 47 D N 1.639 122.072 120.400 0.056 0.000 2.313 47 D HA 0.259 4.894 4.640 -0.008 0.000 0.239 47 D C -0.018 176.299 176.300 0.028 0.000 1.142 47 D CA 0.101 54.109 54.000 0.014 0.000 0.847 47 D CB 0.619 41.403 40.800 -0.027 0.000 1.082 47 D HN 0.446 nan 8.370 nan 0.000 0.480 48 L N 2.857 124.073 121.223 -0.012 0.000 2.872 48 L HA 0.133 4.467 4.340 -0.008 0.000 0.245 48 L C 0.784 177.661 176.870 0.012 0.000 1.211 48 L CA -0.329 54.473 54.840 -0.063 0.000 1.013 48 L CB -0.117 41.778 42.059 -0.273 0.000 1.326 48 L HN 0.276 nan 8.230 nan 0.000 0.525 49 S N -2.114 113.611 115.700 0.041 0.000 2.601 49 S HA 0.169 4.634 4.470 -0.008 0.000 0.271 49 S C 0.166 174.848 174.600 0.136 0.000 1.305 49 S CA -0.631 57.615 58.200 0.076 0.000 1.022 49 S CB 0.973 64.206 63.200 0.056 0.000 0.940 49 S HN 0.224 nan 8.310 nan 0.000 0.525 50 H N 1.215 120.306 119.070 0.035 0.000 3.167 50 H HA 0.151 4.703 4.556 -0.007 0.000 0.306 50 H C 1.716 177.063 175.328 0.031 0.000 0.965 50 H CA 1.370 57.442 56.048 0.039 0.000 1.408 50 H CB -0.459 29.321 29.762 0.030 0.000 1.406 50 H HN 1.266 nan 8.280 nan 0.000 0.576 51 G N 3.697 112.743 108.800 0.411 0.000 2.175 51 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.265 51 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.265 51 G C 0.588 175.551 174.900 0.104 0.000 0.979 51 G CA 0.983 46.213 45.100 0.216 0.000 0.663 51 G HN 1.116 nan 8.290 nan 0.000 0.533 52 S N -0.457 115.299 115.700 0.094 0.000 2.558 52 S HA 0.485 4.950 4.470 -0.008 0.000 0.287 52 S C 1.496 176.110 174.600 0.023 0.000 1.321 52 S CA 0.732 58.954 58.200 0.036 0.000 1.048 52 S CB 1.547 64.761 63.200 0.023 0.000 0.844 52 S HN 1.795 nan 8.310 nan 0.000 0.512 53 A N 2.272 125.083 122.820 -0.014 0.000 2.308 53 A HA 0.194 4.509 4.320 -0.008 0.000 0.217 53 A C 2.040 179.588 177.584 -0.060 0.000 1.216 53 A CA 0.210 52.238 52.037 -0.016 0.000 0.864 53 A CB -0.436 18.552 19.000 -0.019 0.000 0.902 53 A HN 0.936 nan 8.150 nan 0.000 0.499 54 Q N -0.577 119.146 119.800 -0.128 0.000 2.049 54 Q HA -0.087 4.248 4.340 -0.008 0.000 0.198 54 Q C 1.880 177.772 176.000 -0.181 0.000 0.971 54 Q CA 1.648 57.244 55.803 -0.345 0.000 0.833 54 Q CB -0.052 28.330 28.738 -0.593 0.000 0.896 54 Q HN 0.455 nan 8.270 nan 0.000 0.434 55 V N 0.974 120.896 119.914 0.012 0.000 2.307 55 V HA -0.259 3.856 4.120 -0.008 0.000 0.245 55 V C 2.051 178.242 176.094 0.162 0.000 1.045 55 V CA 1.772 64.195 62.300 0.206 0.000 1.024 55 V CB -0.363 31.590 31.823 0.217 0.000 0.651 55 V HN 0.279 nan 8.190 nan 0.000 0.449 56 K N 0.140 120.594 120.400 0.090 0.000 2.057 56 K HA -0.119 4.196 4.320 -0.008 0.000 0.207 56 K C 2.231 178.870 176.600 0.065 0.000 1.049 56 K CA 1.507 57.834 56.287 0.068 0.000 0.931 56 K CB -0.688 31.837 32.500 0.042 0.000 0.714 56 K HN 0.550 nan 8.250 nan 0.000 0.440 57 G N -0.153 108.683 108.800 0.059 0.000 2.418 57 G HA2 -0.300 3.654 3.960 -0.008 0.000 0.217 57 G HA3 -0.300 3.654 3.960 -0.008 0.000 0.217 57 G C 1.311 176.292 174.900 0.135 0.000 1.158 57 G CA 1.213 46.352 45.100 0.065 0.000 0.771 57 G HN 0.351 nan 8.290 nan 0.000 0.545 58 H N 0.585 119.731 119.070 0.127 0.000 2.395 58 H HA 0.069 4.619 4.556 -0.009 0.000 0.299 58 H C 2.682 178.116 175.328 0.177 0.000 1.070 58 H CA 1.664 57.855 56.048 0.239 0.000 1.356 58 H CB -0.473 29.576 29.762 0.479 0.000 1.401 58 H HN 0.231 nan 8.280 nan 0.000 0.524 59 G N 0.365 109.215 108.800 0.082 0.000 2.446 59 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.217 59 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.217 59 G C 1.748 176.650 174.900 0.005 0.000 1.168 59 G CA 0.992 46.109 45.100 0.029 0.000 0.771 59 G HN 0.413 nan 8.290 nan 0.000 0.551 60 K N 0.508 120.917 120.400 0.015 0.000 2.057 60 K HA -0.064 4.251 4.320 -0.008 0.000 0.207 60 K C 2.545 179.156 176.600 0.018 0.000 1.049 60 K CA 1.401 57.699 56.287 0.018 0.000 0.931 60 K CB -0.126 32.384 32.500 0.016 0.000 0.714 60 K HN 0.228 nan 8.250 nan 0.000 0.440 61 K N 0.023 120.413 120.400 -0.016 0.000 2.032 61 K HA -0.148 4.167 4.320 -0.008 0.000 0.209 61 K C 2.034 178.623 176.600 -0.019 0.000 1.048 61 K CA 1.729 58.007 56.287 -0.015 0.000 0.927 61 K CB -0.268 32.215 32.500 -0.028 0.000 0.712 61 K HN -0.001 nan 8.250 nan 0.000 0.441 62 V N 1.607 121.464 119.914 -0.096 0.000 2.255 62 V HA -0.284 3.831 4.120 -0.008 0.000 0.247 62 V C 2.458 178.594 176.094 0.071 0.000 1.051 62 V CA 2.132 64.415 62.300 -0.028 0.000 1.018 62 V CB -0.847 30.941 31.823 -0.059 0.000 0.641 62 V HN 0.389 nan 8.190 nan 0.000 0.445 63 A N -0.106 122.787 122.820 0.122 0.000 1.978 63 A HA -0.268 4.047 4.320 -0.008 0.000 0.220 63 A C 1.916 179.662 177.584 0.271 0.000 1.170 63 A CA 2.153 54.353 52.037 0.271 0.000 0.636 63 A CB -0.602 18.542 19.000 0.240 0.000 0.810 63 A HN 0.586 nan 8.150 nan 0.000 0.448 64 D N -0.241 120.254 120.400 0.158 0.000 2.234 64 D HA 0.089 4.724 4.640 -0.008 0.000 0.205 64 D C 2.130 178.499 176.300 0.116 0.000 0.962 64 D CA 1.196 55.283 54.000 0.145 0.000 0.855 64 D CB -0.325 40.534 40.800 0.099 0.000 0.951 64 D HN 0.439 nan 8.370 nan 0.000 0.500 65 A N 0.551 123.422 122.820 0.085 0.000 1.929 65 A HA -0.051 4.263 4.320 -0.008 0.000 0.216 65 A C 2.286 179.884 177.584 0.022 0.000 1.176 65 A CA 0.663 52.733 52.037 0.056 0.000 0.628 65 A CB -0.602 18.427 19.000 0.048 0.000 0.816 65 A HN 0.173 nan 8.150 nan 0.000 0.444 66 L N -0.866 120.355 121.223 -0.003 0.000 2.056 66 L HA -0.132 4.202 4.340 -0.008 0.000 0.207 66 L C 2.771 179.486 176.870 -0.259 0.000 1.078 66 L CA 1.693 56.438 54.840 -0.158 0.000 0.749 66 L CB -0.775 41.107 42.059 -0.295 0.000 0.901 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.581 113.954 114.554 -0.031 0.000 2.746 67 T HA -0.206 4.139 4.350 -0.008 0.000 0.267 67 T C 1.649 176.382 174.700 0.055 0.000 1.039 67 T CA 1.837 64.019 62.100 0.137 0.000 1.142 67 T CB -0.309 68.821 68.868 0.436 0.000 0.866 67 T HN 0.304 nan 8.240 nan 0.000 0.444 68 N N 1.329 120.080 118.700 0.085 0.000 2.084 68 N HA -0.037 4.698 4.740 -0.008 0.000 0.190 68 N C 1.930 177.534 175.510 0.157 0.000 1.030 68 N CA 1.529 54.663 53.050 0.140 0.000 0.849 68 N CB -0.462 38.109 38.487 0.140 0.000 1.012 68 N HN 0.333 nan 8.380 nan 0.000 0.423 69 A N 0.070 122.947 122.820 0.094 0.000 1.902 69 A HA -0.082 4.233 4.320 -0.008 0.000 0.217 69 A C 2.432 180.095 177.584 0.131 0.000 1.181 69 A CA 1.726 53.839 52.037 0.128 0.000 0.623 69 A CB -0.994 18.062 19.000 0.093 0.000 0.818 69 A HN 0.188 nan 8.150 nan 0.000 0.443 70 V N -0.066 119.849 119.914 0.002 0.000 2.255 70 V HA -0.288 3.827 4.120 -0.008 0.000 0.247 70 V C 3.054 179.077 176.094 -0.120 0.000 1.051 70 V CA 2.088 64.281 62.300 -0.179 0.000 1.018 70 V CB -1.331 30.256 31.823 -0.394 0.000 0.641 70 V HN 0.619 nan 8.190 nan 0.000 0.445 71 A N -1.345 121.399 122.820 -0.127 0.000 2.024 71 A HA -0.198 4.117 4.320 -0.008 0.000 0.220 71 A C 1.599 178.836 177.584 -0.579 0.000 1.164 71 A CA 1.544 53.407 52.037 -0.291 0.000 0.643 71 A CB -0.512 18.317 19.000 -0.286 0.000 0.806 71 A HN 0.750 nan 8.150 nan 0.000 0.451 72 H N -1.474 117.605 119.070 0.015 0.000 2.505 72 H HA 0.214 4.765 4.556 -0.009 0.000 0.260 72 H C 1.254 176.598 175.328 0.026 0.000 1.168 72 H CA 0.054 56.113 56.048 0.018 0.000 0.945 72 H CB 0.154 29.927 29.762 0.018 0.000 1.800 72 H HN 0.202 nan 8.280 nan 0.000 0.586 73 V N 0.712 120.654 119.914 0.047 0.000 2.546 73 V HA -0.227 3.887 4.120 -0.008 0.000 0.254 73 V C 1.308 177.444 176.094 0.069 0.000 1.076 73 V CA 2.048 64.387 62.300 0.065 0.000 1.087 73 V CB 0.054 31.873 31.823 -0.007 0.000 0.674 73 V HN 0.425 nan 8.190 nan 0.000 0.470 74 D N -0.681 119.755 120.400 0.061 0.000 2.340 74 D HA 0.066 4.701 4.640 -0.008 0.000 0.220 74 D C 0.397 176.735 176.300 0.063 0.000 1.039 74 D CA 0.652 54.684 54.000 0.053 0.000 0.866 74 D CB 0.359 41.183 40.800 0.040 0.000 0.913 74 D HN 0.569 nan 8.370 nan 0.000 0.523 75 D N -0.336 120.116 120.400 0.086 0.000 3.671 75 D HA 0.099 4.734 4.640 -0.008 0.000 0.291 75 D C 1.201 177.536 176.300 0.058 0.000 1.373 75 D CA -0.090 53.947 54.000 0.062 0.000 0.753 75 D CB -0.100 40.737 40.800 0.062 0.000 1.338 75 D HN -0.192 nan 8.370 nan 0.000 0.690 76 M N -0.029 119.604 119.600 0.054 0.000 2.159 76 M HA 0.017 4.492 4.480 -0.008 0.000 0.263 76 M C -0.875 175.420 176.300 -0.008 0.000 1.063 76 M CA 1.500 56.821 55.300 0.036 0.000 1.110 76 M CB -0.866 31.750 32.600 0.027 0.000 1.374 76 M HN 0.130 nan 8.290 nan 0.000 0.411 77 P HA -0.116 nan 4.420 nan 0.000 0.215 77 P C 0.398 177.681 177.300 -0.030 0.000 1.153 77 P CA 1.475 64.557 63.100 -0.031 0.000 0.853 77 P CB -0.210 31.474 31.700 -0.026 0.000 0.788 78 N N -0.636 118.048 118.700 -0.027 0.000 2.207 78 N HA -0.031 4.704 4.740 -0.008 0.000 0.182 78 N C 1.843 177.316 175.510 -0.061 0.000 1.020 78 N CA 0.960 53.986 53.050 -0.039 0.000 0.858 78 N CB -0.714 37.748 38.487 -0.040 0.000 0.991 78 N HN -0.017 nan 8.380 nan 0.000 0.427 79 A N 0.872 123.648 122.820 -0.074 0.000 1.917 79 A HA -0.093 4.222 4.320 -0.008 0.000 0.219 79 A C 1.645 179.202 177.584 -0.046 0.000 1.182 79 A CA 1.332 53.307 52.037 -0.104 0.000 0.633 79 A CB -0.573 18.403 19.000 -0.041 0.000 0.819 79 A HN 0.258 nan 8.150 nan 0.000 0.448 80 L N 0.025 121.231 121.223 -0.028 0.000 2.857 80 L HA 0.099 4.434 4.340 -0.008 0.000 0.249 80 L C 2.131 178.990 176.870 -0.018 0.000 1.172 80 L CA 0.563 55.391 54.840 -0.020 0.000 0.980 80 L CB 0.121 42.158 42.059 -0.037 0.000 1.299 80 L HN 0.428 nan 8.230 nan 0.000 0.535 81 S N 0.985 116.673 115.700 -0.020 0.000 2.387 81 S HA -0.277 4.187 4.470 -0.008 0.000 0.230 81 S C 2.188 176.792 174.600 0.005 0.000 1.035 81 S CA 1.256 59.448 58.200 -0.013 0.000 1.014 81 S CB -0.251 62.943 63.200 -0.010 0.000 0.836 81 S HN 0.416 nan 8.310 nan 0.000 0.466 82 A N 1.579 124.408 122.820 0.015 0.000 1.902 82 A HA 0.076 4.391 4.320 -0.008 0.000 0.217 82 A C 2.245 179.867 177.584 0.062 0.000 1.181 82 A CA 1.600 53.658 52.037 0.036 0.000 0.623 82 A CB -0.897 18.125 19.000 0.038 0.000 0.818 82 A HN 0.512 nan 8.150 nan 0.000 0.443 83 L N 0.282 121.549 121.223 0.073 0.000 2.141 83 L HA -0.078 4.256 4.340 -0.008 0.000 0.209 83 L C 2.594 179.562 176.870 0.163 0.000 1.094 83 L CA 2.238 57.165 54.840 0.146 0.000 0.763 83 L CB -0.468 41.646 42.059 0.092 0.000 0.908 83 L HN 0.390 nan 8.230 nan 0.000 0.437 84 S N -1.125 114.601 115.700 0.042 0.000 2.377 84 S HA -0.123 4.342 4.470 -0.008 0.000 0.223 84 S C 1.585 176.152 174.600 -0.054 0.000 1.030 84 S CA 0.859 59.060 58.200 0.003 0.000 0.970 84 S CB -0.398 62.774 63.200 -0.047 0.000 0.830 84 S HN 0.435 nan 8.310 nan 0.000 0.473 85 D N 1.766 122.129 120.400 -0.062 0.000 2.126 85 D HA -0.133 4.502 4.640 -0.008 0.000 0.190 85 D C 1.977 178.181 176.300 -0.160 0.000 1.001 85 D CA 1.102 55.022 54.000 -0.134 0.000 0.841 85 D CB -0.495 40.325 40.800 0.034 0.000 0.949 85 D HN 0.269 nan 8.370 nan 0.000 0.446 86 L N 0.514 121.736 121.223 -0.002 0.000 1.989 86 L HA -0.220 4.115 4.340 -0.008 0.000 0.211 86 L C 2.236 179.074 176.870 -0.053 0.000 1.071 86 L CA 1.950 56.794 54.840 0.006 0.000 0.749 86 L CB -0.571 41.531 42.059 0.071 0.000 0.890 86 L HN 0.027 nan 8.230 nan 0.000 0.431 87 H N -0.338 118.721 119.070 -0.018 0.000 2.357 87 H HA 0.041 4.592 4.556 -0.008 0.000 0.301 87 H C 2.193 177.404 175.328 -0.194 0.000 1.082 87 H CA 1.441 57.521 56.048 0.054 0.000 1.342 87 H CB -0.609 29.336 29.762 0.304 0.000 1.389 87 H HN 0.536 nan 8.280 nan 0.000 0.511 88 A N 0.610 123.262 122.820 -0.280 0.000 1.883 88 A HA -0.206 4.109 4.320 -0.008 0.000 0.217 88 A C 1.565 178.803 177.584 -0.577 0.000 1.186 88 A CA 2.021 53.560 52.037 -0.829 0.000 0.624 88 A CB -0.349 18.207 19.000 -0.739 0.000 0.822 88 A HN 0.478 nan 8.150 nan 0.000 0.444 89 H N -1.575 117.368 119.070 -0.210 0.000 2.639 89 H HA 0.216 4.768 4.556 -0.008 0.000 0.267 89 H C 1.537 176.794 175.328 -0.117 0.000 0.958 89 H CA 0.970 56.930 56.048 -0.147 0.000 1.221 89 H CB 0.209 29.920 29.762 -0.084 0.000 1.446 89 H HN 0.363 nan 8.280 nan 0.000 0.512 90 K N 0.494 120.888 120.400 -0.010 0.000 2.267 90 K HA 0.217 4.532 4.320 -0.008 0.000 0.213 90 K C 2.270 178.823 176.600 -0.078 0.000 1.060 90 K CA 0.052 56.317 56.287 -0.036 0.000 0.935 90 K CB -0.217 32.263 32.500 -0.034 0.000 1.096 90 K HN 0.101 nan 8.250 nan 0.000 0.468 91 L N 1.058 122.207 121.223 -0.124 0.000 2.093 91 L HA 0.016 4.351 4.340 -0.008 0.000 0.208 91 L C 0.252 177.095 176.870 -0.045 0.000 1.085 91 L CA 0.547 55.311 54.840 -0.126 0.000 0.755 91 L CB -0.520 41.389 42.059 -0.251 0.000 0.904 91 L HN 0.246 nan 8.230 nan 0.000 0.435 92 R N -0.125 120.325 120.500 -0.084 0.000 3.188 92 R HA -0.137 4.198 4.340 -0.008 0.000 0.247 92 R C -0.696 175.701 176.300 0.162 0.000 0.918 92 R CA -0.202 55.853 56.100 -0.075 0.000 0.629 92 R CB -2.184 28.078 30.300 -0.063 0.000 1.087 92 R HN 0.086 nan 8.270 nan 0.000 0.462 93 V N 1.466 121.502 119.914 0.204 0.000 2.508 93 V HA 0.005 4.120 4.120 -0.008 0.000 0.281 93 V C 1.185 177.449 176.094 0.284 0.000 1.041 93 V CA -0.207 62.066 62.300 -0.045 0.000 1.016 93 V CB 1.299 32.922 31.823 -0.333 0.000 0.984 93 V HN 0.288 nan 8.190 nan 0.000 0.478 94 D N 6.998 127.517 120.400 0.198 0.000 2.487 94 D HA 0.028 4.662 4.640 -0.008 0.000 0.243 94 D C -1.502 174.905 176.300 0.178 0.000 1.154 94 D CA -1.146 52.995 54.000 0.236 0.000 0.876 94 D CB 1.858 42.797 40.800 0.232 0.000 1.161 94 D HN 0.265 nan 8.370 nan 0.000 0.478 95 P HA -0.199 nan 4.420 nan 0.000 0.217 95 P C 1.552 178.956 177.300 0.172 0.000 1.151 95 P CA 0.472 63.611 63.100 0.066 0.000 0.849 95 P CB 0.205 31.783 31.700 -0.202 0.000 0.787 96 V N -0.274 119.684 119.914 0.074 0.000 2.568 96 V HA -0.284 3.831 4.120 -0.008 0.000 0.253 96 V C 1.504 177.600 176.094 0.004 0.000 1.072 96 V CA 2.223 64.540 62.300 0.028 0.000 1.084 96 V CB -1.287 30.545 31.823 0.015 0.000 0.676 96 V HN 0.138 nan 8.190 nan 0.000 0.469 97 N N -0.624 118.066 118.700 -0.017 0.000 2.459 97 N HA -0.052 4.683 4.740 -0.008 0.000 0.181 97 N C 1.438 176.803 175.510 -0.243 0.000 1.046 97 N CA 1.200 54.152 53.050 -0.162 0.000 0.904 97 N CB -0.259 38.078 38.487 -0.250 0.000 0.964 97 N HN 0.544 nan 8.380 nan 0.000 0.444 98 F N 1.140 121.019 119.950 -0.119 0.000 2.171 98 F HA -0.068 4.451 4.527 -0.012 0.000 0.300 98 F C 1.951 177.682 175.800 -0.115 0.000 1.090 98 F CA 0.884 58.812 58.000 -0.120 0.000 1.293 98 F CB 0.018 38.925 39.000 -0.154 0.000 1.013 98 F HN -0.126 nan 8.300 nan 0.000 0.486 99 K N 0.414 120.840 120.400 0.043 0.000 2.097 99 K HA -0.043 4.272 4.320 -0.008 0.000 0.205 99 K C 2.028 178.567 176.600 -0.102 0.000 1.050 99 K CA 1.025 57.294 56.287 -0.030 0.000 0.938 99 K CB -0.795 31.671 32.500 -0.057 0.000 0.718 99 K HN 0.258 nan 8.250 nan 0.000 0.442 100 L N -0.191 120.899 121.223 -0.221 0.000 2.095 100 L HA -0.050 4.285 4.340 -0.008 0.000 0.204 100 L C 2.136 178.917 176.870 -0.149 0.000 1.080 100 L CA 0.482 55.065 54.840 -0.429 0.000 0.759 100 L CB -0.483 41.177 42.059 -0.666 0.000 0.914 100 L HN 0.107 nan 8.230 nan 0.000 0.439 101 L N -0.364 120.796 121.223 -0.106 0.000 2.027 101 L HA -0.135 4.200 4.340 -0.008 0.000 0.206 101 L C 2.591 179.463 176.870 0.004 0.000 1.074 101 L CA 1.719 56.527 54.840 -0.054 0.000 0.745 101 L CB -0.598 41.402 42.059 -0.099 0.000 0.898 101 L HN 0.047 nan 8.230 nan 0.000 0.433 102 S N -1.016 114.696 115.700 0.019 0.000 2.374 102 S HA -0.297 4.168 4.470 -0.008 0.000 0.227 102 S C 1.988 176.651 174.600 0.105 0.000 1.037 102 S CA 1.523 59.756 58.200 0.056 0.000 1.024 102 S CB -0.742 62.488 63.200 0.049 0.000 0.861 102 S HN 0.714 nan 8.310 nan 0.000 0.456 103 H N -0.104 118.981 119.070 0.024 0.000 2.353 103 H HA -0.097 4.452 4.556 -0.011 0.000 0.300 103 H C 2.045 177.422 175.328 0.082 0.000 1.090 103 H CA 1.692 57.780 56.048 0.066 0.000 1.327 103 H CB -0.296 29.505 29.762 0.066 0.000 1.383 103 H HN 0.414 nan 8.280 nan 0.000 0.508 104 C N 0.600 119.882 119.300 -0.030 0.000 2.435 104 C HA -0.083 4.372 4.460 -0.008 0.000 0.279 104 C C 2.861 177.796 174.990 -0.093 0.000 1.321 104 C CA 0.161 59.130 59.018 -0.081 0.000 1.752 104 C CB -0.989 26.771 27.740 0.033 0.000 1.959 104 C HN 0.467 nan 8.230 nan 0.000 0.500 105 L N -0.223 120.983 121.223 -0.029 0.000 2.109 105 L HA 0.023 4.358 4.340 -0.008 0.000 0.207 105 L C 2.183 179.051 176.870 -0.003 0.000 1.086 105 L CA 1.478 56.331 54.840 0.021 0.000 0.760 105 L CB -0.900 41.210 42.059 0.084 0.000 0.910 105 L HN 0.180 nan 8.230 nan 0.000 0.437 106 L N -1.719 119.495 121.223 -0.016 0.000 2.109 106 L HA -0.096 4.239 4.340 -0.008 0.000 0.207 106 L C 2.344 179.057 176.870 -0.262 0.000 1.086 106 L CA 1.209 56.037 54.840 -0.021 0.000 0.760 106 L CB -0.391 41.741 42.059 0.121 0.000 0.910 106 L HN 0.017 nan 8.230 nan 0.000 0.437 107 V N -1.211 118.523 119.914 -0.299 0.000 2.307 107 V HA -0.284 3.831 4.120 -0.008 0.000 0.245 107 V C 2.406 178.308 176.094 -0.321 0.000 1.045 107 V CA 2.163 64.255 62.300 -0.346 0.000 1.024 107 V CB -1.095 30.520 31.823 -0.346 0.000 0.651 107 V HN 0.469 nan 8.190 nan 0.000 0.449 108 T N 0.814 115.229 114.554 -0.231 0.000 2.652 108 T HA -0.193 4.152 4.350 -0.008 0.000 0.267 108 T C 1.917 176.455 174.700 -0.269 0.000 1.039 108 T CA 1.806 63.798 62.100 -0.180 0.000 1.153 108 T CB -0.400 68.396 68.868 -0.119 0.000 0.863 108 T HN 0.287 nan 8.240 nan 0.000 0.428 109 L N 0.678 121.713 121.223 -0.315 0.000 2.083 109 L HA -0.102 4.233 4.340 -0.008 0.000 0.209 109 L C 3.012 179.556 176.870 -0.544 0.000 1.083 109 L CA 1.245 55.874 54.840 -0.351 0.000 0.752 109 L CB -0.661 41.328 42.059 -0.117 0.000 0.899 109 L HN 0.269 nan 8.230 nan 0.000 0.433 110 A N -0.271 122.000 122.820 -0.914 0.000 2.014 110 A HA -0.015 4.300 4.320 -0.008 0.000 0.218 110 A C 2.442 179.682 177.584 -0.574 0.000 1.163 110 A CA 1.377 52.697 52.037 -1.195 0.000 0.652 110 A CB -0.435 17.658 19.000 -1.512 0.000 0.808 110 A HN 0.390 nan 8.150 nan 0.000 0.449 111 A N -1.786 120.746 122.820 -0.481 0.000 2.016 111 A HA -0.032 4.283 4.320 -0.008 0.000 0.217 111 A C 1.913 179.148 177.584 -0.581 0.000 1.162 111 A CA 1.157 52.923 52.037 -0.452 0.000 0.662 111 A CB -0.535 18.208 19.000 -0.428 0.000 0.812 111 A HN 0.647 nan 8.150 nan 0.000 0.450 112 H N -1.377 117.465 119.070 -0.381 0.000 2.639 112 H HA 0.295 4.845 4.556 -0.009 0.000 0.267 112 H C 0.058 175.249 175.328 -0.228 0.000 0.958 112 H CA 0.443 56.284 56.048 -0.344 0.000 1.221 112 H CB 0.422 29.782 29.762 -0.670 0.000 1.446 112 H HN 0.321 nan 8.280 nan 0.000 0.512 113 L N 2.472 123.620 121.223 -0.124 0.000 3.030 113 L HA 0.203 4.538 4.340 -0.008 0.000 0.252 113 L C -1.671 175.196 176.870 -0.004 0.000 1.316 113 L CA -1.365 53.453 54.840 -0.036 0.000 0.975 113 L CB 0.880 42.948 42.059 0.014 0.000 1.357 113 L HN -0.087 nan 8.230 nan 0.000 0.534 114 P HA -0.313 nan 4.420 nan 0.000 0.219 114 P C 1.562 178.892 177.300 0.049 0.000 1.161 114 P CA 2.081 65.175 63.100 -0.010 0.000 0.909 114 P CB 0.372 32.051 31.700 -0.035 0.000 0.793 115 A N 0.265 123.106 122.820 0.036 0.000 1.929 115 A HA -0.146 4.169 4.320 -0.008 0.000 0.216 115 A C 1.950 179.571 177.584 0.062 0.000 1.176 115 A CA 1.388 53.450 52.037 0.042 0.000 0.628 115 A CB -0.739 18.275 19.000 0.024 0.000 0.816 115 A HN 0.250 nan 8.150 nan 0.000 0.444 116 E N -1.313 118.936 120.200 0.082 0.000 2.474 116 E HA 0.043 4.388 4.350 -0.008 0.000 0.194 116 E C -0.212 176.474 176.600 0.142 0.000 1.041 116 E CA -0.141 56.314 56.400 0.091 0.000 0.874 116 E CB -0.284 29.470 29.700 0.089 0.000 0.914 116 E HN 0.541 nan 8.360 nan 0.000 0.498 117 F N 2.958 122.908 119.950 -0.001 0.000 2.509 117 F HA 0.211 4.729 4.527 -0.015 0.000 0.344 117 F C -0.014 175.802 175.800 0.026 0.000 1.197 117 F CA -0.171 57.830 58.000 0.002 0.000 1.294 117 F CB 0.238 39.212 39.000 -0.043 0.000 1.643 117 F HN -0.329 nan 8.300 nan 0.000 0.596 118 T N 4.283 118.786 114.554 -0.085 0.000 2.882 118 T HA 0.140 4.485 4.350 -0.008 0.000 0.287 118 T C -1.380 173.219 174.700 -0.169 0.000 1.014 118 T CA -1.053 60.997 62.100 -0.083 0.000 1.049 118 T CB 1.466 70.308 68.868 -0.044 0.000 1.001 118 T HN 0.186 nan 8.240 nan 0.000 0.525 119 P HA -0.127 nan 4.420 nan 0.000 0.214 119 P C 1.341 178.570 177.300 -0.120 0.000 1.163 119 P CA 1.273 64.316 63.100 -0.095 0.000 0.889 119 P CB -0.038 31.627 31.700 -0.058 0.000 0.790 120 A N -0.650 122.118 122.820 -0.087 0.000 1.865 120 A HA -0.197 4.118 4.320 -0.008 0.000 0.217 120 A C 2.392 179.930 177.584 -0.076 0.000 1.191 120 A CA 2.289 54.285 52.037 -0.069 0.000 0.623 120 A CB -1.779 17.194 19.000 -0.045 0.000 0.826 120 A HN 0.050 nan 8.150 nan 0.000 0.444 121 V N -0.448 119.407 119.914 -0.099 0.000 2.358 121 V HA -0.293 3.822 4.120 -0.008 0.000 0.246 121 V C 2.418 178.423 176.094 -0.148 0.000 1.047 121 V CA 2.292 64.536 62.300 -0.094 0.000 1.035 121 V CB -1.112 30.672 31.823 -0.065 0.000 0.658 121 V HN 0.854 nan 8.190 nan 0.000 0.452 122 H N 0.292 119.047 119.070 -0.526 0.000 2.319 122 H HA -0.233 4.332 4.556 0.016 0.000 0.297 122 H C 2.269 177.483 175.328 -0.190 0.000 1.097 122 H CA 1.601 57.277 56.048 -0.619 0.000 1.285 122 H CB 0.058 29.332 29.762 -0.813 0.000 1.368 122 H HN 0.418 nan 8.280 nan 0.000 0.495 123 A N 0.175 122.950 122.820 -0.074 0.000 1.883 123 A HA -0.202 4.113 4.320 -0.008 0.000 0.217 123 A C 2.628 180.220 177.584 0.014 0.000 1.186 123 A CA 1.956 53.948 52.037 -0.075 0.000 0.624 123 A CB -0.930 18.010 19.000 -0.101 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.444 124 S N -0.250 115.463 115.700 0.022 0.000 2.356 124 S HA -0.103 4.362 4.470 -0.008 0.000 0.223 124 S C 1.873 176.551 174.600 0.130 0.000 1.032 124 S CA 1.483 59.715 58.200 0.054 0.000 1.005 124 S CB -0.472 62.741 63.200 0.022 0.000 0.867 124 S HN 0.489 nan 8.310 nan 0.000 0.449 125 L N 0.994 122.310 121.223 0.155 0.000 2.017 125 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 125 L C 2.416 179.451 176.870 0.275 0.000 1.073 125 L CA 1.559 56.557 54.840 0.263 0.000 0.745 125 L CB -0.600 41.629 42.059 0.283 0.000 0.894 125 L HN 0.287 nan 8.230 nan 0.000 0.432 126 D N 0.120 120.658 120.400 0.229 0.000 2.104 126 D HA -0.208 4.426 4.640 -0.008 0.000 0.194 126 D C 2.159 178.528 176.300 0.114 0.000 0.994 126 D CA 1.482 55.592 54.000 0.183 0.000 0.830 126 D CB 0.167 41.080 40.800 0.188 0.000 0.959 126 D HN 0.120 nan 8.370 nan 0.000 0.452 127 K N -0.858 119.604 120.400 0.103 0.000 2.057 127 K HA -0.109 4.206 4.320 -0.008 0.000 0.206 127 K C 2.061 178.712 176.600 0.085 0.000 1.050 127 K CA 0.856 57.185 56.287 0.069 0.000 0.935 127 K CB -0.358 32.178 32.500 0.060 0.000 0.715 127 K HN 0.175 nan 8.250 nan 0.000 0.439 128 F N 2.213 122.162 119.950 -0.000 0.000 2.065 128 F HA -0.224 4.295 4.527 -0.013 0.000 0.298 128 F C 1.735 177.515 175.800 -0.032 0.000 1.112 128 F CA 1.513 59.499 58.000 -0.022 0.000 1.212 128 F CB -0.459 38.527 39.000 -0.023 0.000 0.975 128 F HN -0.110 nan 8.300 nan 0.000 0.476 129 L N -0.102 120.986 121.223 -0.224 0.000 2.131 129 L HA -0.192 4.143 4.340 -0.008 0.000 0.210 129 L C 2.716 179.447 176.870 -0.231 0.000 1.092 129 L CA 1.134 55.791 54.840 -0.304 0.000 0.759 129 L CB -1.169 40.862 42.059 -0.047 0.000 0.903 129 L HN 0.316 nan 8.230 nan 0.000 0.435 130 A N -0.188 122.551 122.820 -0.135 0.000 2.014 130 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 130 A C 2.467 179.955 177.584 -0.160 0.000 1.163 130 A CA 1.535 53.504 52.037 -0.114 0.000 0.652 130 A CB -0.356 18.609 19.000 -0.059 0.000 0.808 130 A HN 0.492 nan 8.150 nan 0.000 0.449 131 S N -0.331 115.258 115.700 -0.185 0.000 2.395 131 S HA -0.062 4.403 4.470 -0.008 0.000 0.225 131 S C 1.710 176.160 174.600 -0.249 0.000 1.027 131 S CA 1.044 59.137 58.200 -0.177 0.000 0.965 131 S CB -0.721 62.411 63.200 -0.112 0.000 0.812 131 S HN 0.211 nan 8.310 nan 0.000 0.482 132 V N 2.561 122.246 119.914 -0.382 0.000 2.287 132 V HA -0.181 3.934 4.120 -0.008 0.000 0.248 132 V C 2.762 178.678 176.094 -0.298 0.000 1.053 132 V CA 2.233 64.301 62.300 -0.387 0.000 1.027 132 V CB -1.129 30.352 31.823 -0.569 0.000 0.646 132 V HN 0.528 nan 8.190 nan 0.000 0.447 133 S N -0.609 114.927 115.700 -0.274 0.000 2.399 133 S HA -0.200 4.265 4.470 -0.008 0.000 0.231 133 S C 2.039 176.375 174.600 -0.441 0.000 1.022 133 S CA 1.860 59.867 58.200 -0.322 0.000 0.983 133 S CB -0.398 62.700 63.200 -0.170 0.000 0.803 133 S HN 0.678 nan 8.310 nan 0.000 0.480 134 T N 1.984 116.355 114.554 -0.304 0.000 2.777 134 T HA -0.024 4.321 4.350 -0.008 0.000 0.266 134 T C 1.953 176.501 174.700 -0.254 0.000 1.040 134 T CA 1.038 62.979 62.100 -0.264 0.000 1.141 134 T CB -0.321 68.441 68.868 -0.177 0.000 0.868 134 T HN 0.181 nan 8.240 nan 0.000 0.444 135 V N 1.677 121.454 119.914 -0.229 0.000 2.295 135 V HA -0.096 4.019 4.120 -0.008 0.000 0.246 135 V C 2.484 178.452 176.094 -0.211 0.000 1.049 135 V CA 1.436 63.628 62.300 -0.180 0.000 1.024 135 V CB -0.627 31.107 31.823 -0.148 0.000 0.648 135 V HN 0.453 nan 8.190 nan 0.000 0.447 136 L N 0.647 121.688 121.223 -0.304 0.000 2.265 136 L HA -0.126 4.209 4.340 -0.008 0.000 0.215 136 L C 2.210 178.870 176.870 -0.351 0.000 1.117 136 L CA 1.996 56.627 54.840 -0.348 0.000 0.782 136 L CB -0.761 40.992 42.059 -0.511 0.000 0.914 136 L HN 0.621 nan 8.230 nan 0.000 0.441 137 T N -5.696 108.561 114.554 -0.496 0.000 3.085 137 T HA 0.047 4.392 4.350 -0.008 0.000 0.264 137 T C 1.646 176.216 174.700 -0.217 0.000 1.019 137 T CA 0.365 62.125 62.100 -0.567 0.000 0.910 137 T CB 0.196 68.443 68.868 -1.035 0.000 1.059 137 T HN 0.283 nan 8.240 nan 0.000 0.542 138 S N 1.940 117.560 115.700 -0.134 0.000 2.474 138 S HA 0.017 4.482 4.470 -0.008 0.000 0.235 138 S C 1.443 176.053 174.600 0.016 0.000 0.997 138 S CA 0.308 58.467 58.200 -0.068 0.000 0.949 138 S CB -0.450 62.704 63.200 -0.076 0.000 0.766 138 S HN 0.583 nan 8.310 nan 0.000 0.517 139 K N -0.498 119.945 120.400 0.072 0.000 2.455 139 K HA 0.285 4.600 4.320 -0.008 0.000 0.206 139 K C 0.191 176.866 176.600 0.126 0.000 1.027 139 K CA -0.274 56.054 56.287 0.068 0.000 1.113 139 K CB 0.068 32.543 32.500 -0.041 0.000 0.850 139 K HN 0.217 nan 8.250 nan 0.000 0.503 140 Y N 2.022 122.293 120.300 -0.048 0.000 2.274 140 Y HA -0.161 4.386 4.550 -0.005 0.000 0.290 140 Y C 1.035 176.960 175.900 0.042 0.000 1.145 140 Y CA 0.973 59.070 58.100 -0.005 0.000 1.203 140 Y CB 0.127 38.575 38.460 -0.021 0.000 0.984 140 Y HN 0.119 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.605 120.500 0.175 0.000 2.786 141 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 141 R CA 0.000 56.166 56.100 0.110 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535