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 1y22_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.101 124.343 121.223 0.032 0.000 2.331 2 L HA 0.585 4.924 4.340 -0.002 0.000 0.278 2 L C 0.907 177.792 176.870 0.024 0.000 1.106 2 L CA 0.067 54.932 54.840 0.042 0.000 0.824 2 L CB 1.670 43.773 42.059 0.074 0.000 1.142 2 L HN 0.990 nan 8.230 nan 0.000 0.443 3 S N 2.813 118.524 115.700 0.017 0.000 2.669 3 S HA 0.402 4.871 4.470 -0.002 0.000 0.270 3 S C -1.959 172.644 174.600 0.004 0.000 1.225 3 S CA -1.266 56.939 58.200 0.008 0.000 0.991 3 S CB 1.418 64.620 63.200 0.004 0.000 0.987 3 S HN 0.362 nan 8.310 nan 0.000 0.552 4 P HA -0.089 nan 4.420 nan 0.000 0.215 4 P C 1.687 178.982 177.300 -0.007 0.000 1.157 4 P CA 2.117 65.216 63.100 -0.003 0.000 0.874 4 P CB -0.337 31.361 31.700 -0.003 0.000 0.790 5 A N 0.046 122.862 122.820 -0.006 0.000 1.873 5 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 5 A C 2.112 179.689 177.584 -0.011 0.000 1.193 5 A CA 2.455 54.487 52.037 -0.009 0.000 0.629 5 A CB -1.648 17.348 19.000 -0.008 0.000 0.826 5 A HN 0.114 nan 8.150 nan 0.000 0.447 6 D N -0.435 119.961 120.400 -0.006 0.000 2.106 6 D HA -0.162 4.477 4.640 -0.002 0.000 0.191 6 D C 1.966 178.251 176.300 -0.026 0.000 0.997 6 D CA 1.769 55.767 54.000 -0.003 0.000 0.834 6 D CB -0.332 40.480 40.800 0.019 0.000 0.956 6 D HN 0.497 nan 8.370 nan 0.000 0.448 7 K N -0.151 120.235 120.400 -0.024 0.000 2.063 7 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 7 K C 2.212 178.777 176.600 -0.058 0.000 1.048 7 K CA 1.421 57.679 56.287 -0.048 0.000 0.928 7 K CB -0.223 32.263 32.500 -0.025 0.000 0.713 7 K HN 0.043 nan 8.250 nan 0.000 0.442 8 T N 0.638 115.172 114.554 -0.034 0.000 2.777 8 T HA -0.098 4.250 4.350 -0.002 0.000 0.266 8 T C 1.418 176.102 174.700 -0.026 0.000 1.040 8 T CA 1.493 63.577 62.100 -0.026 0.000 1.141 8 T CB -0.348 68.511 68.868 -0.015 0.000 0.868 8 T HN 0.336 nan 8.240 nan 0.000 0.444 9 N N 0.387 119.070 118.700 -0.028 0.000 2.084 9 N HA -0.090 4.649 4.740 -0.002 0.000 0.190 9 N C 1.857 177.353 175.510 -0.024 0.000 1.030 9 N CA 0.937 53.975 53.050 -0.020 0.000 0.849 9 N CB -0.200 38.277 38.487 -0.017 0.000 1.012 9 N HN 0.108 nan 8.380 nan 0.000 0.423 10 V N 1.831 121.696 119.914 -0.081 0.000 2.295 10 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 10 V C 2.107 178.145 176.094 -0.093 0.000 1.049 10 V CA 1.560 63.756 62.300 -0.172 0.000 1.024 10 V CB -0.358 31.184 31.823 -0.469 0.000 0.648 10 V HN 0.284 nan 8.190 nan 0.000 0.447 11 K N 0.106 120.458 120.400 -0.081 0.000 2.097 11 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 11 K C 2.274 178.903 176.600 0.048 0.000 1.049 11 K CA 1.447 57.726 56.287 -0.012 0.000 0.933 11 K CB -0.383 32.100 32.500 -0.028 0.000 0.717 11 K HN 0.484 nan 8.250 nan 0.000 0.442 12 A N 1.809 124.645 122.820 0.027 0.000 1.841 12 A HA -0.088 4.231 4.320 -0.002 0.000 0.214 12 A C 2.458 180.079 177.584 0.061 0.000 1.195 12 A CA 1.885 53.944 52.037 0.036 0.000 0.611 12 A CB -0.781 18.231 19.000 0.020 0.000 0.835 12 A HN 0.306 nan 8.150 nan 0.000 0.443 13 A N -1.740 121.128 122.820 0.081 0.000 1.902 13 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 13 A C 2.150 179.812 177.584 0.129 0.000 1.181 13 A CA 1.427 53.533 52.037 0.115 0.000 0.623 13 A CB -0.915 18.177 19.000 0.152 0.000 0.818 13 A HN 0.829 nan 8.150 nan 0.000 0.443 14 W N 0.800 122.096 121.300 -0.007 0.000 2.402 14 W HA -0.103 4.556 4.660 -0.001 0.000 0.286 14 W C 2.068 178.591 176.519 0.006 0.000 1.221 14 W CA 1.322 58.667 57.345 0.000 0.000 1.257 14 W CB -0.407 29.020 29.460 -0.055 0.000 1.120 14 W HN 0.401 nan 8.180 nan 0.000 0.551 15 G N 1.193 110.055 108.800 0.103 0.000 2.446 15 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 15 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 15 G C 1.572 176.450 174.900 -0.038 0.000 1.168 15 G CA 0.943 46.065 45.100 0.036 0.000 0.771 15 G HN 0.054 nan 8.290 nan 0.000 0.551 16 K N 0.465 120.847 120.400 -0.031 0.000 2.147 16 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 16 K C 2.582 179.135 176.600 -0.079 0.000 1.049 16 K CA 0.570 56.839 56.287 -0.030 0.000 0.936 16 K CB -0.931 31.573 32.500 0.008 0.000 0.722 16 K HN 0.304 nan 8.250 nan 0.000 0.446 17 V N 0.783 120.571 119.914 -0.210 0.000 2.287 17 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 17 V C 1.887 177.788 176.094 -0.323 0.000 1.053 17 V CA 1.879 63.966 62.300 -0.356 0.000 1.027 17 V CB -1.335 29.986 31.823 -0.836 0.000 0.646 17 V HN 0.587 nan 8.190 nan 0.000 0.447 18 G N 0.156 108.781 108.800 -0.292 0.000 2.651 18 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.315 18 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.315 18 G C 1.071 175.827 174.900 -0.240 0.000 1.258 18 G CA 0.790 45.780 45.100 -0.183 0.000 1.002 18 G HN 1.252 nan 8.290 nan 0.000 0.551 19 A N -0.950 121.721 122.820 -0.248 0.000 2.239 19 A HA 0.194 4.512 4.320 -0.002 0.000 0.209 19 A C 1.689 178.949 177.584 -0.540 0.000 1.171 19 A CA 1.858 53.690 52.037 -0.342 0.000 0.768 19 A CB -0.436 18.354 19.000 -0.349 0.000 0.790 19 A HN 0.701 nan 8.150 nan 0.000 0.478 20 H N -1.315 117.460 119.070 -0.491 0.000 2.551 20 H HA 0.273 4.828 4.556 -0.002 0.000 0.271 20 H C 2.301 177.054 175.328 -0.959 0.000 0.984 20 H CA 0.587 56.163 56.048 -0.788 0.000 1.164 20 H CB 0.051 29.080 29.762 -1.222 0.000 1.437 20 H HN 0.545 nan 8.280 nan 0.000 0.550 21 A N 1.317 123.787 122.820 -0.583 0.000 1.896 21 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 21 A C 2.744 180.223 177.584 -0.174 0.000 1.206 21 A CA 2.021 53.832 52.037 -0.378 0.000 0.647 21 A CB -1.322 17.573 19.000 -0.175 0.000 0.828 21 A HN 0.465 nan 8.150 nan 0.000 0.455 22 G N -0.114 108.600 108.800 -0.144 0.000 2.553 22 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.218 22 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.218 22 G C 1.509 176.379 174.900 -0.050 0.000 1.195 22 G CA 1.465 46.524 45.100 -0.069 0.000 0.779 22 G HN 0.830 nan 8.290 nan 0.000 0.577 23 E N -0.485 119.657 120.200 -0.096 0.000 2.150 23 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 23 E C 2.104 178.764 176.600 0.100 0.000 0.985 23 E CA 0.714 57.110 56.400 -0.007 0.000 0.814 23 E CB -0.518 29.187 29.700 0.009 0.000 0.752 23 E HN 0.742 nan 8.360 nan 0.000 0.466 24 Y N 0.467 120.689 120.300 -0.130 0.000 2.314 24 Y HA 0.000 4.549 4.550 -0.002 0.000 0.293 24 Y C 2.659 178.522 175.900 -0.062 0.000 1.129 24 Y CA 0.084 58.084 58.100 -0.166 0.000 1.201 24 Y CB -0.051 38.255 38.460 -0.258 0.000 0.999 24 Y HN 0.231 nan 8.280 nan 0.000 0.541 25 G N 0.307 109.181 108.800 0.124 0.000 2.404 25 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.215 25 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.215 25 G C 1.852 176.781 174.900 0.048 0.000 1.174 25 G CA 0.920 46.075 45.100 0.090 0.000 0.780 25 G HN 0.420 nan 8.290 nan 0.000 0.537 26 A N 0.631 123.478 122.820 0.046 0.000 1.902 26 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 26 A C 2.155 179.752 177.584 0.020 0.000 1.181 26 A CA 2.027 54.086 52.037 0.036 0.000 0.623 26 A CB -0.469 18.549 19.000 0.030 0.000 0.818 26 A HN 0.482 nan 8.150 nan 0.000 0.443 27 E N -0.129 120.092 120.200 0.036 0.000 2.077 27 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 27 E C 2.131 178.726 176.600 -0.008 0.000 0.989 27 E CA 0.986 57.403 56.400 0.029 0.000 0.800 27 E CB -0.254 29.483 29.700 0.061 0.000 0.746 27 E HN 0.530 nan 8.360 nan 0.000 0.452 28 A N 1.061 123.874 122.820 -0.012 0.000 1.933 28 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 28 A C 2.184 179.697 177.584 -0.118 0.000 1.175 28 A CA 1.125 53.136 52.037 -0.043 0.000 0.628 28 A CB -0.625 18.368 19.000 -0.011 0.000 0.814 28 A HN 0.299 nan 8.150 nan 0.000 0.444 29 L N -1.120 120.007 121.223 -0.159 0.000 1.994 29 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 29 L C 2.680 179.249 176.870 -0.502 0.000 1.071 29 L CA 1.971 56.560 54.840 -0.418 0.000 0.745 29 L CB -0.590 41.305 42.059 -0.274 0.000 0.892 29 L HN 0.518 nan 8.230 nan 0.000 0.431 30 E N 0.077 120.189 120.200 -0.147 0.000 2.097 30 E HA -0.257 4.091 4.350 -0.002 0.000 0.196 30 E C 2.363 178.967 176.600 0.007 0.000 1.000 30 E CA 1.321 57.739 56.400 0.030 0.000 0.804 30 E CB 0.085 29.830 29.700 0.075 0.000 0.740 30 E HN 0.303 nan 8.360 nan 0.000 0.454 31 R N -0.121 120.359 120.500 -0.035 0.000 2.091 31 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 31 R C 2.525 178.822 176.300 -0.005 0.000 1.136 31 R CA 1.694 57.783 56.100 -0.019 0.000 0.959 31 R CB -0.352 29.930 30.300 -0.030 0.000 0.856 31 R HN 0.340 nan 8.270 nan 0.000 0.437 32 M N 0.034 119.607 119.600 -0.046 0.000 2.117 32 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 32 M C 1.363 177.725 176.300 0.102 0.000 1.065 32 M CA 1.696 57.029 55.300 0.057 0.000 1.114 32 M CB 0.011 32.528 32.600 -0.138 0.000 1.361 32 M HN 0.018 nan 8.290 nan 0.000 0.408 33 F N 0.637 120.636 119.950 0.082 0.000 2.134 33 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 33 F C 2.131 177.955 175.800 0.041 0.000 1.097 33 F CA 1.170 59.204 58.000 0.057 0.000 1.264 33 F CB -1.088 37.917 39.000 0.008 0.000 1.001 33 F HN 0.135 nan 8.300 nan 0.000 0.479 34 L N -1.181 120.146 121.223 0.174 0.000 2.072 34 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 34 L C 2.257 179.099 176.870 -0.047 0.000 1.079 34 L CA 1.376 56.254 54.840 0.062 0.000 0.752 34 L CB -0.732 41.350 42.059 0.038 0.000 0.906 34 L HN 0.077 nan 8.230 nan 0.000 0.436 35 S N -0.959 114.641 115.700 -0.166 0.000 2.439 35 S HA 0.085 4.554 4.470 -0.002 0.000 0.224 35 S C 0.375 174.562 174.600 -0.690 0.000 1.029 35 S CA 0.463 58.348 58.200 -0.525 0.000 0.946 35 S CB 0.101 62.818 63.200 -0.806 0.000 0.797 35 S HN 0.209 nan 8.310 nan 0.000 0.504 36 F N 0.908 120.917 119.950 0.099 0.000 2.660 36 F HA 0.405 4.931 4.527 -0.001 0.000 0.352 36 F C -2.453 173.439 175.800 0.153 0.000 1.257 36 F CA -2.198 55.866 58.000 0.107 0.000 1.200 36 F CB 1.197 40.254 39.000 0.095 0.000 1.473 36 F HN -0.081 nan 8.300 nan 0.000 0.561 37 P HA -0.169 nan 4.420 nan 0.000 0.221 37 P C 1.814 179.237 177.300 0.206 0.000 1.145 37 P CA 1.570 64.790 63.100 0.199 0.000 0.795 37 P CB -0.076 31.692 31.700 0.115 0.000 0.775 38 T N -3.848 110.836 114.554 0.216 0.000 2.962 38 T HA -0.138 4.211 4.350 -0.002 0.000 0.270 38 T C 1.679 176.532 174.700 0.255 0.000 1.088 38 T CA 1.805 64.016 62.100 0.186 0.000 1.127 38 T CB -1.707 67.258 68.868 0.162 0.000 0.883 38 T HN 0.226 nan 8.240 nan 0.000 0.493 39 T N -0.358 114.412 114.554 0.360 0.000 3.035 39 T HA 0.094 4.443 4.350 -0.002 0.000 0.268 39 T C 1.823 176.898 174.700 0.625 0.000 1.109 39 T CA 0.523 62.925 62.100 0.504 0.000 1.119 39 T CB -0.421 68.703 68.868 0.426 0.000 0.900 39 T HN 0.406 nan 8.240 nan 0.000 0.503 40 K N 1.258 121.907 120.400 0.416 0.000 2.283 40 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 40 K C 2.632 179.313 176.600 0.135 0.000 1.048 40 K CA 1.584 57.983 56.287 0.187 0.000 0.948 40 K CB -0.461 32.048 32.500 0.015 0.000 0.742 40 K HN 0.694 nan 8.250 nan 0.000 0.458 41 T N -1.764 112.827 114.554 0.061 0.000 2.977 41 T HA -0.167 4.182 4.350 -0.002 0.000 0.271 41 T C 1.480 176.011 174.700 -0.281 0.000 1.105 41 T CA 0.994 63.006 62.100 -0.147 0.000 1.116 41 T CB -0.311 68.407 68.868 -0.250 0.000 0.878 41 T HN 0.198 nan 8.240 nan 0.000 0.509 42 Y N -0.103 120.195 120.300 -0.005 0.000 2.482 42 Y HA 0.423 4.972 4.550 -0.002 0.000 0.270 42 Y C 0.436 176.051 175.900 -0.476 0.000 1.152 42 Y CA -0.787 57.154 58.100 -0.264 0.000 1.292 42 Y CB 0.182 38.396 38.460 -0.410 0.000 1.070 42 Y HN 0.247 nan 8.280 nan 0.000 0.528 43 F N 0.298 120.232 119.950 -0.026 0.000 2.679 43 F HA 0.343 4.869 4.527 -0.002 0.000 0.354 43 F C -1.781 173.966 175.800 -0.089 0.000 1.423 43 F CA -2.352 55.496 58.000 -0.253 0.000 1.141 43 F CB 0.512 39.094 39.000 -0.697 0.000 1.168 43 F HN -0.124 nan 8.300 nan 0.000 0.530 44 P HA -0.200 nan 4.420 nan 0.000 0.222 44 P C 1.151 178.587 177.300 0.226 0.000 1.147 44 P CA 1.649 64.841 63.100 0.154 0.000 0.790 44 P CB -0.110 31.636 31.700 0.077 0.000 0.780 45 H N -2.940 116.199 119.070 0.115 0.000 2.539 45 H HA 0.197 4.751 4.556 -0.002 0.000 0.267 45 H C 0.214 175.750 175.328 0.347 0.000 0.982 45 H CA -0.612 55.550 56.048 0.190 0.000 1.146 45 H CB -0.928 28.947 29.762 0.188 0.000 1.382 45 H HN 0.017 nan 8.280 nan 0.000 0.577 46 F N 1.970 121.757 119.950 -0.272 0.000 2.399 46 F HA 0.238 4.764 4.527 -0.002 0.000 0.328 46 F C 0.378 176.096 175.800 -0.136 0.000 1.084 46 F CA -1.802 56.054 58.000 -0.241 0.000 1.053 46 F CB 1.306 40.147 39.000 -0.266 0.000 1.209 46 F HN -0.014 nan 8.300 nan 0.000 0.502 47 D N 2.607 123.007 120.400 0.001 0.000 2.365 47 D HA 0.209 4.848 4.640 -0.002 0.000 0.237 47 D C 0.134 176.426 176.300 -0.013 0.000 1.190 47 D CA 0.113 54.100 54.000 -0.021 0.000 0.867 47 D CB 0.319 41.086 40.800 -0.055 0.000 1.050 47 D HN 0.464 nan 8.370 nan 0.000 0.491 48 L N 2.772 123.975 121.223 -0.033 0.000 2.685 48 L HA 0.137 4.476 4.340 -0.002 0.000 0.233 48 L C 0.933 177.804 176.870 0.000 0.000 1.173 48 L CA -0.398 54.402 54.840 -0.067 0.000 0.961 48 L CB -0.538 41.355 42.059 -0.276 0.000 1.217 48 L HN 0.314 nan 8.230 nan 0.000 0.478 49 S N -1.910 113.798 115.700 0.013 0.000 2.585 49 S HA 0.034 4.503 4.470 -0.002 0.000 0.273 49 S C 0.068 174.714 174.600 0.076 0.000 1.339 49 S CA -0.504 57.726 58.200 0.050 0.000 1.028 49 S CB 0.500 63.724 63.200 0.040 0.000 0.906 49 S HN 0.367 nan 8.310 nan 0.000 0.528 50 H N 1.048 120.134 119.070 0.026 0.000 3.145 50 H HA 0.363 4.918 4.556 -0.002 0.000 0.288 50 H C 1.537 176.879 175.328 0.024 0.000 0.969 50 H CA 1.560 57.627 56.048 0.032 0.000 1.444 50 H CB -0.557 29.221 29.762 0.026 0.000 1.500 50 H HN 1.224 nan 8.280 nan 0.000 0.552 51 G N 3.339 111.941 108.800 -0.330 0.000 2.132 51 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.234 51 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.234 51 G C 0.362 175.210 174.900 -0.088 0.000 0.989 51 G CA 0.269 45.238 45.100 -0.218 0.000 0.676 51 G HN 0.896 nan 8.290 nan 0.000 0.522 52 S N 0.030 115.693 115.700 -0.062 0.000 2.537 52 S HA 0.553 5.022 4.470 -0.002 0.000 0.286 52 S C 1.825 176.388 174.600 -0.061 0.000 1.299 52 S CA 0.749 58.919 58.200 -0.049 0.000 1.067 52 S CB 1.040 64.218 63.200 -0.036 0.000 0.864 52 S HN 1.663 nan 8.310 nan 0.000 0.494 53 A N 4.240 127.016 122.820 -0.073 0.000 2.066 53 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 53 A C 2.134 179.653 177.584 -0.107 0.000 1.157 53 A CA 1.227 53.221 52.037 -0.072 0.000 0.670 53 A CB -0.553 18.409 19.000 -0.064 0.000 0.804 53 A HN 0.935 nan 8.150 nan 0.000 0.453 54 Q N -0.555 119.126 119.800 -0.197 0.000 2.079 54 Q HA -0.102 4.236 4.340 -0.002 0.000 0.200 54 Q C 2.037 177.896 176.000 -0.235 0.000 0.974 54 Q CA 1.683 57.235 55.803 -0.418 0.000 0.840 54 Q CB -0.163 28.066 28.738 -0.848 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.430 55 V N 1.032 120.917 119.914 -0.048 0.000 2.358 55 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 55 V C 2.149 178.317 176.094 0.122 0.000 1.047 55 V CA 1.454 63.849 62.300 0.159 0.000 1.035 55 V CB -0.434 31.484 31.823 0.158 0.000 0.658 55 V HN 0.242 nan 8.190 nan 0.000 0.452 56 K N 0.755 121.177 120.400 0.037 0.000 2.026 56 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 56 K C 2.292 178.919 176.600 0.044 0.000 1.048 56 K CA 1.678 57.979 56.287 0.023 0.000 0.929 56 K CB -1.152 31.341 32.500 -0.011 0.000 0.713 56 K HN 0.526 nan 8.250 nan 0.000 0.439 57 G N 0.246 109.070 108.800 0.040 0.000 2.440 57 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 57 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 57 G C 1.569 176.551 174.900 0.138 0.000 1.154 57 G CA 1.320 46.456 45.100 0.060 0.000 0.767 57 G HN 0.403 nan 8.290 nan 0.000 0.552 58 H N 0.541 119.686 119.070 0.125 0.000 2.363 58 H HA 0.073 4.628 4.556 -0.002 0.000 0.301 58 H C 2.726 178.154 175.328 0.168 0.000 1.074 58 H CA 1.646 57.834 56.048 0.234 0.000 1.354 58 H CB -0.529 29.513 29.762 0.467 0.000 1.397 58 H HN 0.226 nan 8.280 nan 0.000 0.516 59 G N 0.635 109.491 108.800 0.094 0.000 2.469 59 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.219 59 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.219 59 G C 1.728 176.629 174.900 0.001 0.000 1.150 59 G CA 0.854 45.969 45.100 0.025 0.000 0.763 59 G HN 0.381 nan 8.290 nan 0.000 0.561 60 K N 0.585 120.992 120.400 0.011 0.000 2.057 60 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 60 K C 2.548 179.157 176.600 0.014 0.000 1.050 60 K CA 1.172 57.468 56.287 0.015 0.000 0.935 60 K CB -0.175 32.334 32.500 0.016 0.000 0.715 60 K HN 0.227 nan 8.250 nan 0.000 0.439 61 K N 0.332 120.724 120.400 -0.013 0.000 2.063 61 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 61 K C 2.098 178.681 176.600 -0.028 0.000 1.048 61 K CA 1.428 57.709 56.287 -0.011 0.000 0.928 61 K CB -0.197 32.304 32.500 0.002 0.000 0.713 61 K HN 0.009 nan 8.250 nan 0.000 0.442 62 V N 1.593 121.446 119.914 -0.102 0.000 2.358 62 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 62 V C 2.474 178.602 176.094 0.058 0.000 1.047 62 V CA 1.997 64.273 62.300 -0.041 0.000 1.035 62 V CB -0.730 31.043 31.823 -0.083 0.000 0.658 62 V HN 0.349 nan 8.190 nan 0.000 0.452 63 A N -0.087 122.795 122.820 0.102 0.000 1.902 63 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 63 A C 1.976 179.695 177.584 0.225 0.000 1.181 63 A CA 2.005 54.184 52.037 0.237 0.000 0.623 63 A CB -0.644 18.478 19.000 0.204 0.000 0.818 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 D N 0.032 120.511 120.400 0.131 0.000 2.144 64 D HA -0.043 4.596 4.640 -0.002 0.000 0.199 64 D C 2.161 178.514 176.300 0.089 0.000 0.984 64 D CA 1.467 55.535 54.000 0.113 0.000 0.834 64 D CB -0.318 40.529 40.800 0.078 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.247 123.105 122.820 0.065 0.000 1.897 65 A HA -0.051 4.268 4.320 -0.002 0.000 0.215 65 A C 2.333 179.911 177.584 -0.010 0.000 1.181 65 A CA 0.661 52.720 52.037 0.037 0.000 0.620 65 A CB -0.603 18.421 19.000 0.040 0.000 0.821 65 A HN 0.191 nan 8.150 nan 0.000 0.443 66 L N -0.709 120.489 121.223 -0.042 0.000 2.056 66 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 66 L C 2.732 179.381 176.870 -0.367 0.000 1.078 66 L CA 1.717 56.422 54.840 -0.224 0.000 0.749 66 L CB -0.933 40.932 42.059 -0.323 0.000 0.901 66 L HN 0.322 nan 8.230 nan 0.000 0.433 67 T N -0.709 113.747 114.554 -0.163 0.000 2.759 67 T HA -0.198 4.151 4.350 -0.002 0.000 0.269 67 T C 1.669 176.354 174.700 -0.024 0.000 1.042 67 T CA 1.740 63.824 62.100 -0.028 0.000 1.140 67 T CB -0.318 68.749 68.868 0.332 0.000 0.864 67 T HN 0.279 nan 8.240 nan 0.000 0.455 68 N N 1.050 119.765 118.700 0.026 0.000 2.188 68 N HA 0.030 4.768 4.740 -0.002 0.000 0.184 68 N C 1.855 177.432 175.510 0.111 0.000 1.018 68 N CA 1.143 54.249 53.050 0.093 0.000 0.858 68 N CB -0.312 38.240 38.487 0.110 0.000 0.989 68 N HN 0.354 nan 8.380 nan 0.000 0.426 69 A N -0.342 122.504 122.820 0.044 0.000 1.968 69 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 69 A C 2.250 179.901 177.584 0.112 0.000 1.169 69 A CA 1.109 53.201 52.037 0.092 0.000 0.638 69 A CB -0.564 18.460 19.000 0.041 0.000 0.812 69 A HN 0.165 nan 8.150 nan 0.000 0.446 70 V N -0.155 119.743 119.914 -0.026 0.000 2.358 70 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 70 V C 2.984 179.015 176.094 -0.105 0.000 1.047 70 V CA 1.728 63.934 62.300 -0.157 0.000 1.035 70 V CB -1.140 30.449 31.823 -0.389 0.000 0.658 70 V HN 0.573 nan 8.190 nan 0.000 0.452 71 A N -1.399 121.356 122.820 -0.108 0.000 2.070 71 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 71 A C 1.624 178.966 177.584 -0.404 0.000 1.159 71 A CA 1.344 53.243 52.037 -0.230 0.000 0.656 71 A CB -0.449 18.410 19.000 -0.235 0.000 0.800 71 A HN 0.703 nan 8.150 nan 0.000 0.453 72 H N -1.537 117.536 119.070 0.005 0.000 2.505 72 H HA 0.192 4.747 4.556 -0.002 0.000 0.260 72 H C 1.263 176.603 175.328 0.021 0.000 1.168 72 H CA 0.049 56.103 56.048 0.011 0.000 0.945 72 H CB 0.284 30.052 29.762 0.010 0.000 1.800 72 H HN 0.199 nan 8.280 nan 0.000 0.586 73 V N 0.709 120.668 119.914 0.074 0.000 2.527 73 V HA -0.227 3.892 4.120 -0.002 0.000 0.255 73 V C 1.239 177.378 176.094 0.074 0.000 1.081 73 V CA 2.094 64.442 62.300 0.080 0.000 1.092 73 V CB 0.055 31.888 31.823 0.018 0.000 0.673 73 V HN 0.448 nan 8.190 nan 0.000 0.470 74 D N -0.897 119.542 120.400 0.065 0.000 2.339 74 D HA 0.067 4.706 4.640 -0.002 0.000 0.217 74 D C 0.415 176.748 176.300 0.056 0.000 1.050 74 D CA 0.575 54.606 54.000 0.052 0.000 0.856 74 D CB 0.469 41.293 40.800 0.039 0.000 0.922 74 D HN 0.562 nan 8.370 nan 0.000 0.518 75 D N -0.256 120.189 120.400 0.076 0.000 3.118 75 D HA 0.114 4.753 4.640 -0.002 0.000 0.352 75 D C 1.410 177.730 176.300 0.034 0.000 1.498 75 D CA -0.063 53.967 54.000 0.048 0.000 0.759 75 D CB 0.068 40.901 40.800 0.054 0.000 1.251 75 D HN -0.194 nan 8.370 nan 0.000 0.504 76 M N -0.025 119.598 119.600 0.038 0.000 2.108 76 M HA -0.021 4.458 4.480 -0.002 0.000 0.261 76 M C -0.830 175.457 176.300 -0.022 0.000 1.066 76 M CA 1.732 57.042 55.300 0.016 0.000 1.107 76 M CB -1.156 31.449 32.600 0.008 0.000 1.356 76 M HN 0.109 nan 8.290 nan 0.000 0.406 77 P HA -0.150 nan 4.420 nan 0.000 0.215 77 P C 0.815 178.095 177.300 -0.034 0.000 1.157 77 P CA 1.325 64.404 63.100 -0.036 0.000 0.874 77 P CB -0.218 31.464 31.700 -0.030 0.000 0.790 78 N N -0.716 117.963 118.700 -0.035 0.000 2.173 78 N HA -0.046 4.693 4.740 -0.002 0.000 0.184 78 N C 1.792 177.257 175.510 -0.075 0.000 1.025 78 N CA 1.373 54.395 53.050 -0.048 0.000 0.852 78 N CB -0.974 37.485 38.487 -0.047 0.000 0.998 78 N HN 0.030 nan 8.380 nan 0.000 0.427 79 A N 1.183 123.943 122.820 -0.099 0.000 1.978 79 A HA -0.049 4.269 4.320 -0.002 0.000 0.220 79 A C 2.026 179.572 177.584 -0.063 0.000 1.170 79 A CA 1.087 53.039 52.037 -0.141 0.000 0.636 79 A CB -0.478 18.453 19.000 -0.115 0.000 0.810 79 A HN 0.236 nan 8.150 nan 0.000 0.448 80 L N -1.440 119.759 121.223 -0.040 0.000 2.693 80 L HA 0.104 4.443 4.340 -0.002 0.000 0.235 80 L C 2.224 179.087 176.870 -0.011 0.000 1.127 80 L CA 0.200 55.026 54.840 -0.022 0.000 0.914 80 L CB 0.004 42.039 42.059 -0.039 0.000 1.193 80 L HN 0.306 nan 8.230 nan 0.000 0.502 81 S N 1.099 116.790 115.700 -0.015 0.000 2.390 81 S HA -0.368 4.101 4.470 -0.002 0.000 0.234 81 S C 2.214 176.826 174.600 0.020 0.000 1.063 81 S CA 2.194 60.393 58.200 -0.002 0.000 1.108 81 S CB -0.052 63.144 63.200 -0.006 0.000 0.975 81 S HN 0.585 nan 8.310 nan 0.000 0.442 82 A N 0.301 123.137 122.820 0.026 0.000 1.908 82 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 82 A C 2.070 179.698 177.584 0.072 0.000 1.181 82 A CA 1.573 53.636 52.037 0.044 0.000 0.627 82 A CB -0.651 18.373 19.000 0.039 0.000 0.818 82 A HN 0.475 nan 8.150 nan 0.000 0.445 83 L N -0.527 120.750 121.223 0.090 0.000 2.217 83 L HA -0.007 4.331 4.340 -0.002 0.000 0.211 83 L C 2.678 179.692 176.870 0.239 0.000 1.107 83 L CA 2.005 56.955 54.840 0.183 0.000 0.783 83 L CB -0.601 41.550 42.059 0.154 0.000 0.919 83 L HN 0.402 nan 8.230 nan 0.000 0.442 84 S N -1.149 114.612 115.700 0.102 0.000 2.383 84 S HA -0.156 4.312 4.470 -0.002 0.000 0.227 84 S C 1.704 176.315 174.600 0.019 0.000 1.026 84 S CA 1.294 59.525 58.200 0.052 0.000 0.981 84 S CB -0.171 63.025 63.200 -0.006 0.000 0.818 84 S HN 0.470 nan 8.310 nan 0.000 0.472 85 D N 1.022 121.425 120.400 0.006 0.000 2.097 85 D HA -0.054 4.585 4.640 -0.002 0.000 0.197 85 D C 1.987 178.246 176.300 -0.068 0.000 0.984 85 D CA 0.977 54.950 54.000 -0.045 0.000 0.826 85 D CB -0.524 40.335 40.800 0.098 0.000 0.973 85 D HN 0.367 nan 8.370 nan 0.000 0.460 86 L N 0.574 121.808 121.223 0.019 0.000 2.012 86 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 86 L C 2.107 178.913 176.870 -0.107 0.000 1.073 86 L CA 1.930 56.753 54.840 -0.028 0.000 0.748 86 L CB -0.402 41.642 42.059 -0.025 0.000 0.891 86 L HN 0.058 nan 8.230 nan 0.000 0.431 87 H N -0.965 118.100 119.070 -0.009 0.000 2.395 87 H HA 0.078 4.633 4.556 -0.002 0.000 0.299 87 H C 2.151 177.368 175.328 -0.185 0.000 1.070 87 H CA 1.284 57.361 56.048 0.048 0.000 1.356 87 H CB -0.261 29.656 29.762 0.260 0.000 1.401 87 H HN 0.510 nan 8.280 nan 0.000 0.524 88 A N 0.028 122.691 122.820 -0.263 0.000 1.897 88 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 88 A C 1.551 178.774 177.584 -0.600 0.000 1.181 88 A CA 1.661 53.254 52.037 -0.739 0.000 0.620 88 A CB -0.430 18.171 19.000 -0.665 0.000 0.821 88 A HN 0.561 nan 8.150 nan 0.000 0.443 89 H N -2.214 116.752 119.070 -0.173 0.000 2.516 89 H HA 0.193 4.747 4.556 -0.002 0.000 0.284 89 H C 2.035 177.296 175.328 -0.111 0.000 0.999 89 H CA 1.026 56.999 56.048 -0.125 0.000 1.303 89 H CB 0.434 30.154 29.762 -0.072 0.000 1.452 89 H HN 0.422 nan 8.280 nan 0.000 0.530 90 K N 0.853 121.245 120.400 -0.013 0.000 2.274 90 K HA 0.095 4.414 4.320 -0.002 0.000 0.219 90 K C 1.775 178.328 176.600 -0.078 0.000 1.058 90 K CA 0.159 56.421 56.287 -0.041 0.000 0.920 90 K CB 0.230 32.705 32.500 -0.042 0.000 1.124 90 K HN 0.057 nan 8.250 nan 0.000 0.464 91 L N 0.983 122.135 121.223 -0.118 0.000 2.046 91 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 91 L C 0.720 177.571 176.870 -0.032 0.000 1.077 91 L CA 0.983 55.759 54.840 -0.108 0.000 0.747 91 L CB -0.441 41.490 42.059 -0.213 0.000 0.896 91 L HN 0.307 nan 8.230 nan 0.000 0.432 92 R N -0.375 120.078 120.500 -0.079 0.000 3.322 92 R HA -0.143 4.196 4.340 -0.002 0.000 0.253 92 R C -0.594 175.788 176.300 0.138 0.000 0.987 92 R CA -0.150 55.890 56.100 -0.100 0.000 0.666 92 R CB -1.850 28.397 30.300 -0.088 0.000 1.072 92 R HN 0.094 nan 8.270 nan 0.000 0.447 93 V N 1.049 121.081 119.914 0.197 0.000 2.585 93 V HA -0.037 4.082 4.120 -0.002 0.000 0.296 93 V C 1.240 177.531 176.094 0.329 0.000 1.035 93 V CA 0.074 62.370 62.300 -0.008 0.000 1.084 93 V CB 1.011 32.671 31.823 -0.271 0.000 0.953 93 V HN 0.239 nan 8.190 nan 0.000 0.483 94 D N 6.292 126.840 120.400 0.247 0.000 2.455 94 D HA 0.049 4.688 4.640 -0.002 0.000 0.241 94 D C -1.546 174.894 176.300 0.233 0.000 1.138 94 D CA -1.260 52.911 54.000 0.285 0.000 0.877 94 D CB 1.888 42.840 40.800 0.254 0.000 1.187 94 D HN 0.255 nan 8.370 nan 0.000 0.451 95 P HA -0.193 nan 4.420 nan 0.000 0.217 95 P C 1.529 178.916 177.300 0.145 0.000 1.151 95 P CA 1.147 64.275 63.100 0.046 0.000 0.849 95 P CB 0.016 31.625 31.700 -0.151 0.000 0.787 96 V N -2.553 117.411 119.914 0.083 0.000 2.720 96 V HA -0.235 3.883 4.120 -0.002 0.000 0.256 96 V C 1.472 177.573 176.094 0.013 0.000 1.082 96 V CA 2.127 64.450 62.300 0.039 0.000 1.101 96 V CB -1.897 29.939 31.823 0.022 0.000 0.693 96 V HN 0.040 nan 8.190 nan 0.000 0.479 97 N N 0.264 118.969 118.700 0.009 0.000 2.459 97 N HA 0.091 4.830 4.740 -0.002 0.000 0.181 97 N C 1.345 176.722 175.510 -0.222 0.000 1.046 97 N CA 1.332 54.303 53.050 -0.132 0.000 0.904 97 N CB -0.440 37.926 38.487 -0.201 0.000 0.964 97 N HN 0.579 nan 8.380 nan 0.000 0.444 98 F N 1.436 121.307 119.950 -0.130 0.000 2.146 98 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 98 F C 2.259 177.989 175.800 -0.116 0.000 1.096 98 F CA 0.930 58.850 58.000 -0.133 0.000 1.275 98 F CB -0.178 38.720 39.000 -0.171 0.000 1.008 98 F HN 0.057 nan 8.300 nan 0.000 0.480 99 K N 0.883 121.307 120.400 0.040 0.000 2.209 99 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 99 K C 1.559 178.105 176.600 -0.090 0.000 1.048 99 K CA 1.616 57.891 56.287 -0.021 0.000 0.940 99 K CB -0.671 31.805 32.500 -0.040 0.000 0.729 99 K HN 0.314 nan 8.250 nan 0.000 0.451 100 L N 0.088 121.188 121.223 -0.204 0.000 2.095 100 L HA -0.020 4.318 4.340 -0.002 0.000 0.204 100 L C 2.415 179.200 176.870 -0.142 0.000 1.080 100 L CA 0.379 54.979 54.840 -0.399 0.000 0.759 100 L CB -0.491 41.188 42.059 -0.634 0.000 0.914 100 L HN 0.184 nan 8.230 nan 0.000 0.439 101 L N -0.551 120.608 121.223 -0.106 0.000 2.044 101 L HA -0.106 4.233 4.340 -0.002 0.000 0.205 101 L C 2.610 179.483 176.870 0.006 0.000 1.075 101 L CA 1.622 56.428 54.840 -0.057 0.000 0.747 101 L CB -0.492 41.501 42.059 -0.110 0.000 0.903 101 L HN 0.052 nan 8.230 nan 0.000 0.435 102 S N -0.918 114.796 115.700 0.023 0.000 2.368 102 S HA -0.357 4.112 4.470 -0.002 0.000 0.226 102 S C 1.963 176.626 174.600 0.105 0.000 1.044 102 S CA 1.801 60.041 58.200 0.067 0.000 1.062 102 S CB -0.741 62.499 63.200 0.068 0.000 0.931 102 S HN 0.785 nan 8.310 nan 0.000 0.440 103 H N 0.506 119.593 119.070 0.028 0.000 2.319 103 H HA -0.125 4.429 4.556 -0.002 0.000 0.297 103 H C 2.153 177.529 175.328 0.080 0.000 1.097 103 H CA 1.991 58.080 56.048 0.067 0.000 1.285 103 H CB -0.800 29.002 29.762 0.067 0.000 1.368 103 H HN 0.413 nan 8.280 nan 0.000 0.495 104 C N -0.017 119.275 119.300 -0.014 0.000 2.432 104 C HA -0.038 4.421 4.460 -0.002 0.000 0.280 104 C C 2.753 177.687 174.990 -0.093 0.000 1.353 104 C CA 0.438 59.410 59.018 -0.078 0.000 1.766 104 C CB -1.159 26.605 27.740 0.040 0.000 1.924 104 C HN 0.538 nan 8.230 nan 0.000 0.509 105 L N 0.357 121.561 121.223 -0.032 0.000 2.072 105 L HA 0.004 4.342 4.340 -0.002 0.000 0.205 105 L C 2.323 179.179 176.870 -0.023 0.000 1.079 105 L CA 1.635 56.486 54.840 0.019 0.000 0.752 105 L CB -1.009 41.106 42.059 0.093 0.000 0.906 105 L HN 0.300 nan 8.230 nan 0.000 0.436 106 L N -1.898 119.299 121.223 -0.042 0.000 2.083 106 L HA -0.194 4.144 4.340 -0.002 0.000 0.209 106 L C 2.384 179.037 176.870 -0.363 0.000 1.083 106 L CA 0.712 55.494 54.840 -0.097 0.000 0.752 106 L CB -0.385 41.697 42.059 0.039 0.000 0.899 106 L HN 0.088 nan 8.230 nan 0.000 0.433 107 V N -0.652 119.057 119.914 -0.342 0.000 2.379 107 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 107 V C 2.527 178.422 176.094 -0.333 0.000 1.044 107 V CA 2.177 64.260 62.300 -0.361 0.000 1.036 107 V CB -0.501 31.127 31.823 -0.324 0.000 0.664 107 V HN 0.470 nan 8.190 nan 0.000 0.453 108 T N 0.652 115.058 114.554 -0.247 0.000 2.708 108 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 108 T C 1.897 176.434 174.700 -0.271 0.000 1.037 108 T CA 1.623 63.608 62.100 -0.193 0.000 1.146 108 T CB -0.317 68.475 68.868 -0.125 0.000 0.865 108 T HN 0.284 nan 8.240 nan 0.000 0.435 109 L N 0.785 121.815 121.223 -0.322 0.000 2.046 109 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 109 L C 3.105 179.669 176.870 -0.509 0.000 1.077 109 L CA 1.210 55.848 54.840 -0.336 0.000 0.747 109 L CB -0.773 41.201 42.059 -0.143 0.000 0.896 109 L HN 0.250 nan 8.230 nan 0.000 0.432 110 A N 0.230 122.503 122.820 -0.912 0.000 1.908 110 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 110 A C 2.481 179.781 177.584 -0.473 0.000 1.181 110 A CA 1.841 53.250 52.037 -1.046 0.000 0.627 110 A CB -0.704 17.609 19.000 -1.146 0.000 0.818 110 A HN 0.411 nan 8.150 nan 0.000 0.445 111 A N -2.208 120.363 122.820 -0.416 0.000 2.121 111 A HA -0.095 4.223 4.320 -0.002 0.000 0.218 111 A C 1.917 179.209 177.584 -0.485 0.000 1.154 111 A CA 1.412 53.217 52.037 -0.388 0.000 0.679 111 A CB -0.584 18.179 19.000 -0.395 0.000 0.795 111 A HN 0.703 nan 8.150 nan 0.000 0.458 112 H N -1.759 117.083 119.070 -0.381 0.000 2.855 112 H HA 0.316 4.870 4.556 -0.002 0.000 0.259 112 H C -0.075 175.124 175.328 -0.214 0.000 0.972 112 H CA 0.305 56.137 56.048 -0.361 0.000 1.213 112 H CB 0.490 29.815 29.762 -0.729 0.000 1.451 112 H HN 0.304 nan 8.280 nan 0.000 0.484 113 L N 3.017 124.202 121.223 -0.063 0.000 2.784 113 L HA 0.213 4.552 4.340 -0.002 0.000 0.241 113 L C -1.783 175.112 176.870 0.041 0.000 1.352 113 L CA -1.319 53.524 54.840 0.006 0.000 0.911 113 L CB 1.215 43.306 42.059 0.053 0.000 1.227 113 L HN -0.052 nan 8.230 nan 0.000 0.501 114 P HA -0.188 nan 4.420 nan 0.000 0.215 114 P C 1.502 178.842 177.300 0.067 0.000 1.153 114 P CA 1.404 64.524 63.100 0.034 0.000 0.853 114 P CB 0.496 32.190 31.700 -0.010 0.000 0.788 115 A N 0.720 123.568 122.820 0.046 0.000 1.930 115 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 115 A C 2.106 179.724 177.584 0.058 0.000 1.175 115 A CA 1.381 53.443 52.037 0.043 0.000 0.627 115 A CB -0.766 18.249 19.000 0.026 0.000 0.815 115 A HN 0.196 nan 8.150 nan 0.000 0.443 116 E N -1.146 119.103 120.200 0.081 0.000 2.250 116 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 116 E C 0.249 176.922 176.600 0.121 0.000 0.986 116 E CA 0.016 56.469 56.400 0.088 0.000 0.849 116 E CB -0.445 29.310 29.700 0.092 0.000 0.797 116 E HN 0.519 nan 8.360 nan 0.000 0.482 117 F N 4.415 124.367 119.950 0.003 0.000 2.626 117 F HA 0.003 4.529 4.527 -0.001 0.000 0.374 117 F C 0.644 176.462 175.800 0.029 0.000 1.184 117 F CA -0.102 57.901 58.000 0.005 0.000 1.339 117 F CB -0.572 38.406 39.000 -0.037 0.000 1.730 117 F HN -0.200 nan 8.300 nan 0.000 0.650 118 T N 0.416 114.894 114.554 -0.127 0.000 2.874 118 T HA 0.287 4.636 4.350 -0.002 0.000 0.281 118 T C -1.524 173.059 174.700 -0.194 0.000 0.994 118 T CA -1.793 60.245 62.100 -0.103 0.000 1.015 118 T CB 1.545 70.385 68.868 -0.048 0.000 1.028 118 T HN 0.057 nan 8.240 nan 0.000 0.523 119 P HA -0.097 nan 4.420 nan 0.000 0.216 119 P C 1.622 178.852 177.300 -0.116 0.000 1.153 119 P CA 1.765 64.809 63.100 -0.092 0.000 0.858 119 P CB -0.279 31.390 31.700 -0.052 0.000 0.789 120 A N -0.965 121.800 122.820 -0.091 0.000 1.898 120 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 120 A C 2.358 179.896 177.584 -0.078 0.000 1.181 120 A CA 1.677 53.671 52.037 -0.072 0.000 0.620 120 A CB -1.580 17.391 19.000 -0.048 0.000 0.819 120 A HN 0.034 nan 8.150 nan 0.000 0.442 121 V N -0.523 119.326 119.914 -0.108 0.000 2.358 121 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 121 V C 2.407 178.415 176.094 -0.142 0.000 1.047 121 V CA 2.206 64.444 62.300 -0.104 0.000 1.035 121 V CB -0.977 30.790 31.823 -0.093 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.217 118.981 119.070 -0.509 0.000 2.319 122 H HA -0.225 4.330 4.556 -0.001 0.000 0.297 122 H C 2.239 177.474 175.328 -0.154 0.000 1.097 122 H CA 1.605 57.300 56.048 -0.588 0.000 1.285 122 H CB 0.075 29.407 29.762 -0.717 0.000 1.368 122 H HN 0.423 nan 8.280 nan 0.000 0.495 123 A N 0.066 122.855 122.820 -0.051 0.000 1.877 123 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 123 A C 2.607 180.208 177.584 0.028 0.000 1.186 123 A CA 1.830 53.831 52.037 -0.060 0.000 0.620 123 A CB -0.783 18.161 19.000 -0.093 0.000 0.822 123 A HN 0.502 nan 8.150 nan 0.000 0.443 124 S N -0.306 115.412 115.700 0.030 0.000 2.368 124 S HA -0.030 4.439 4.470 -0.002 0.000 0.224 124 S C 1.799 176.481 174.600 0.137 0.000 1.029 124 S CA 1.242 59.477 58.200 0.059 0.000 0.988 124 S CB -0.371 62.842 63.200 0.021 0.000 0.838 124 S HN 0.493 nan 8.310 nan 0.000 0.462 125 L N 0.880 122.206 121.223 0.171 0.000 2.156 125 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 125 L C 2.269 179.330 176.870 0.318 0.000 1.095 125 L CA 1.211 56.222 54.840 0.285 0.000 0.770 125 L CB -0.428 41.820 42.059 0.315 0.000 0.914 125 L HN 0.283 nan 8.230 nan 0.000 0.439 126 D N 0.160 120.717 120.400 0.261 0.000 2.103 126 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 126 D C 2.153 178.541 176.300 0.147 0.000 0.978 126 D CA 1.239 55.370 54.000 0.217 0.000 0.829 126 D CB 0.221 41.156 40.800 0.226 0.000 0.981 126 D HN 0.044 nan 8.370 nan 0.000 0.464 127 K N -0.686 119.790 120.400 0.127 0.000 2.103 127 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 127 K C 2.028 178.698 176.600 0.116 0.000 1.048 127 K CA 0.963 57.305 56.287 0.092 0.000 0.930 127 K CB -0.324 32.221 32.500 0.075 0.000 0.716 127 K HN 0.195 nan 8.250 nan 0.000 0.444 128 F N 1.846 121.807 119.950 0.018 0.000 2.051 128 F HA -0.167 4.359 4.527 -0.003 0.000 0.296 128 F C 1.739 177.534 175.800 -0.009 0.000 1.122 128 F CA 1.399 59.398 58.000 -0.001 0.000 1.201 128 F CB -0.372 38.630 39.000 0.003 0.000 0.978 128 F HN -0.135 nan 8.300 nan 0.000 0.472 129 L N 0.125 121.283 121.223 -0.107 0.000 2.131 129 L HA -0.196 4.142 4.340 -0.002 0.000 0.210 129 L C 2.766 179.533 176.870 -0.171 0.000 1.092 129 L CA 1.091 55.807 54.840 -0.207 0.000 0.759 129 L CB -1.248 40.815 42.059 0.007 0.000 0.903 129 L HN 0.305 nan 8.230 nan 0.000 0.435 130 A N -0.794 121.974 122.820 -0.087 0.000 1.933 130 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 130 A C 2.522 180.022 177.584 -0.140 0.000 1.175 130 A CA 2.018 54.005 52.037 -0.082 0.000 0.628 130 A CB -0.457 18.522 19.000 -0.035 0.000 0.814 130 A HN 0.359 nan 8.150 nan 0.000 0.444 131 S N -0.634 114.967 115.700 -0.165 0.000 2.371 131 S HA -0.085 4.384 4.470 -0.002 0.000 0.224 131 S C 1.920 176.369 174.600 -0.250 0.000 1.029 131 S CA 1.213 59.308 58.200 -0.175 0.000 0.978 131 S CB -0.373 62.750 63.200 -0.129 0.000 0.833 131 S HN 0.326 nan 8.310 nan 0.000 0.466 132 V N 1.792 121.480 119.914 -0.377 0.000 2.255 132 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 132 V C 2.447 178.371 176.094 -0.285 0.000 1.051 132 V CA 1.987 64.065 62.300 -0.370 0.000 1.018 132 V CB -0.934 30.584 31.823 -0.507 0.000 0.641 132 V HN 0.427 nan 8.190 nan 0.000 0.445 133 S N -0.503 115.042 115.700 -0.258 0.000 2.370 133 S HA -0.236 4.233 4.470 -0.002 0.000 0.226 133 S C 2.045 176.371 174.600 -0.457 0.000 1.033 133 S CA 2.062 60.073 58.200 -0.316 0.000 1.011 133 S CB -0.462 62.642 63.200 -0.160 0.000 0.852 133 S HN 0.699 nan 8.310 nan 0.000 0.457 134 T N 1.756 116.119 114.554 -0.317 0.000 2.821 134 T HA -0.030 4.319 4.350 -0.002 0.000 0.267 134 T C 1.912 176.449 174.700 -0.272 0.000 1.046 134 T CA 1.058 62.989 62.100 -0.281 0.000 1.139 134 T CB -0.306 68.451 68.868 -0.186 0.000 0.871 134 T HN 0.181 nan 8.240 nan 0.000 0.454 135 V N 1.538 121.306 119.914 -0.242 0.000 2.307 135 V HA -0.059 4.060 4.120 -0.002 0.000 0.245 135 V C 2.402 178.366 176.094 -0.216 0.000 1.045 135 V CA 1.394 63.581 62.300 -0.188 0.000 1.024 135 V CB -0.581 31.152 31.823 -0.150 0.000 0.651 135 V HN 0.453 nan 8.190 nan 0.000 0.449 136 L N -0.412 120.629 121.223 -0.304 0.000 2.353 136 L HA -0.116 4.223 4.340 -0.002 0.000 0.220 136 L C 2.043 178.688 176.870 -0.375 0.000 1.133 136 L CA 1.357 56.001 54.840 -0.327 0.000 0.798 136 L CB -0.549 41.264 42.059 -0.410 0.000 0.922 136 L HN 0.334 nan 8.230 nan 0.000 0.445 137 T N -2.033 112.204 114.554 -0.529 0.000 3.044 137 T HA 0.015 4.364 4.350 -0.002 0.000 0.260 137 T C 1.834 176.336 174.700 -0.329 0.000 1.019 137 T CA 0.672 62.351 62.100 -0.700 0.000 0.921 137 T CB 0.292 68.577 68.868 -0.972 0.000 1.053 137 T HN 0.439 nan 8.240 nan 0.000 0.533 138 S N 1.770 117.360 115.700 -0.183 0.000 2.399 138 S HA -0.028 4.441 4.470 -0.002 0.000 0.231 138 S C 1.502 176.095 174.600 -0.011 0.000 1.022 138 S CA 0.822 58.964 58.200 -0.096 0.000 0.983 138 S CB -0.281 62.866 63.200 -0.089 0.000 0.803 138 S HN 0.395 nan 8.310 nan 0.000 0.480 139 K N -0.260 120.164 120.400 0.040 0.000 2.437 139 K HA 0.313 4.632 4.320 -0.002 0.000 0.205 139 K C 0.549 177.204 176.600 0.091 0.000 1.026 139 K CA -0.214 56.102 56.287 0.048 0.000 1.153 139 K CB -0.063 32.428 32.500 -0.014 0.000 0.863 139 K HN 0.424 nan 8.250 nan 0.000 0.502 140 Y N 1.764 122.011 120.300 -0.088 0.000 2.242 140 Y HA -0.196 4.353 4.550 -0.002 0.000 0.291 140 Y C 1.072 176.968 175.900 -0.007 0.000 1.137 140 Y CA 0.685 58.750 58.100 -0.058 0.000 1.181 140 Y CB 0.351 38.774 38.460 -0.062 0.000 0.989 140 Y HN 0.120 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.585 120.500 0.141 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.152 56.100 0.086 0.000 0.921 141 R CB 0.000 30.346 30.300 0.076 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535