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 2qsp_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 L N 4.422 125.663 121.223 0.031 0.000 2.462 2 L HA 0.344 5.028 4.340 0.574 0.000 0.272 2 L C 0.972 177.851 176.870 0.015 0.000 1.166 2 L CA 0.560 55.420 54.840 0.032 0.000 0.880 2 L CB 1.200 43.288 42.059 0.048 0.000 1.142 2 L HN 0.911 nan 8.230 nan 0.000 0.473 3 S N 2.513 118.219 115.700 0.009 0.000 2.600 3 S HA 0.245 5.060 4.470 0.574 0.000 0.265 3 S C 1.268 175.866 174.600 -0.003 0.000 1.325 3 S CA -0.206 57.995 58.200 0.001 0.000 1.002 3 S CB 1.503 64.702 63.200 -0.002 0.000 0.921 3 S HN 0.688 nan 8.310 nan 0.000 0.554 4 A N 1.985 124.801 122.820 -0.006 0.000 1.948 4 A HA 0.045 4.709 4.320 0.574 0.000 0.220 4 A C 2.416 179.992 177.584 -0.014 0.000 1.177 4 A CA 2.069 54.100 52.037 -0.011 0.000 0.636 4 A CB -1.732 17.263 19.000 -0.009 0.000 0.815 4 A HN 1.380 nan 8.150 nan 0.000 0.449 5 A N -0.033 122.780 122.820 -0.012 0.000 1.877 5 A HA -0.194 4.470 4.320 0.574 0.000 0.216 5 A C 1.816 179.389 177.584 -0.018 0.000 1.186 5 A CA 1.834 53.863 52.037 -0.014 0.000 0.620 5 A CB -0.620 18.372 19.000 -0.012 0.000 0.822 5 A HN 0.477 nan 8.150 nan 0.000 0.443 6 D N -0.076 120.316 120.400 -0.014 0.000 2.123 6 D HA -0.149 4.836 4.640 0.574 0.000 0.196 6 D C 1.927 178.206 176.300 -0.035 0.000 0.992 6 D CA 1.520 55.512 54.000 -0.014 0.000 0.833 6 D CB -0.282 40.522 40.800 0.006 0.000 0.954 6 D HN 0.521 nan 8.370 nan 0.000 0.455 7 K N 0.305 120.682 120.400 -0.038 0.000 2.057 7 K HA -0.063 4.602 4.320 0.574 0.000 0.207 7 K C 2.241 178.799 176.600 -0.070 0.000 1.049 7 K CA 1.104 57.350 56.287 -0.067 0.000 0.931 7 K CB -0.337 32.133 32.500 -0.049 0.000 0.714 7 K HN 0.100 nan 8.250 nan 0.000 0.440 8 G N 1.662 110.436 108.800 -0.043 0.000 2.446 8 G HA2 -0.310 3.994 3.960 0.574 0.000 0.217 8 G HA3 -0.310 3.994 3.960 0.574 0.000 0.217 8 G C 1.169 176.052 174.900 -0.030 0.000 1.168 8 G CA 1.256 46.337 45.100 -0.032 0.000 0.771 8 G HN 0.355 nan 8.290 nan 0.000 0.551 9 N N -0.199 118.482 118.700 -0.031 0.000 2.120 9 N HA -0.106 4.979 4.740 0.574 0.000 0.188 9 N C 2.235 177.729 175.510 -0.026 0.000 1.024 9 N CA 1.075 54.112 53.050 -0.023 0.000 0.852 9 N CB -0.103 38.368 38.487 -0.025 0.000 1.003 9 N HN 0.192 nan 8.380 nan 0.000 0.424 10 V N 1.616 121.482 119.914 -0.081 0.000 2.295 10 V HA -0.230 4.234 4.120 0.574 0.000 0.246 10 V C 2.001 178.034 176.094 -0.101 0.000 1.049 10 V CA 1.654 63.853 62.300 -0.168 0.000 1.024 10 V CB -0.392 31.174 31.823 -0.428 0.000 0.648 10 V HN 0.282 nan 8.190 nan 0.000 0.447 11 K N 0.364 120.710 120.400 -0.089 0.000 2.057 11 K HA -0.106 4.558 4.320 0.574 0.000 0.207 11 K C 2.295 178.929 176.600 0.057 0.000 1.049 11 K CA 1.482 57.758 56.287 -0.019 0.000 0.931 11 K CB -0.427 32.050 32.500 -0.039 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 A N 1.555 124.397 122.820 0.036 0.000 1.898 12 A HA -0.070 4.595 4.320 0.574 0.000 0.216 12 A C 2.391 180.025 177.584 0.083 0.000 1.181 12 A CA 1.714 53.780 52.037 0.048 0.000 0.620 12 A CB -0.669 18.348 19.000 0.028 0.000 0.819 12 A HN 0.318 nan 8.150 nan 0.000 0.442 13 A N -1.635 121.249 122.820 0.107 0.000 1.898 13 A HA -0.173 4.492 4.320 0.574 0.000 0.216 13 A C 2.138 179.853 177.584 0.219 0.000 1.181 13 A CA 1.254 53.387 52.037 0.161 0.000 0.620 13 A CB -0.836 18.277 19.000 0.190 0.000 0.819 13 A HN 0.820 nan 8.150 nan 0.000 0.442 14 W N 0.655 121.962 121.300 0.012 0.000 2.402 14 W HA -0.100 4.900 4.660 0.567 0.000 0.286 14 W C 2.130 178.664 176.519 0.025 0.000 1.221 14 W CA 1.133 58.493 57.345 0.024 0.000 1.257 14 W CB -0.267 29.178 29.460 -0.025 0.000 1.120 14 W HN 0.427 nan 8.180 nan 0.000 0.551 15 G N 1.057 109.936 108.800 0.132 0.000 2.469 15 G HA2 -0.302 4.002 3.960 0.574 0.000 0.219 15 G HA3 -0.302 4.002 3.960 0.574 0.000 0.219 15 G C 1.571 176.464 174.900 -0.011 0.000 1.150 15 G CA 0.892 46.016 45.100 0.039 0.000 0.763 15 G HN 0.036 nan 8.290 nan 0.000 0.561 16 K N 0.305 120.716 120.400 0.019 0.000 2.148 16 K HA 0.041 4.705 4.320 0.574 0.000 0.204 16 K C 2.627 179.228 176.600 0.001 0.000 1.050 16 K CA 0.490 56.793 56.287 0.025 0.000 0.942 16 K CB -0.873 31.665 32.500 0.064 0.000 0.724 16 K HN 0.286 nan 8.250 nan 0.000 0.446 17 V N 0.634 120.496 119.914 -0.086 0.000 2.392 17 V HA -0.228 4.236 4.120 0.574 0.000 0.249 17 V C 1.801 177.746 176.094 -0.250 0.000 1.059 17 V CA 1.766 63.943 62.300 -0.205 0.000 1.051 17 V CB -1.246 30.200 31.823 -0.629 0.000 0.658 17 V HN 0.598 nan 8.190 nan 0.000 0.455 18 G N 0.146 108.794 108.800 -0.253 0.000 2.622 18 G HA2 -0.333 3.972 3.960 0.574 0.000 0.307 18 G HA3 -0.333 3.972 3.960 0.574 0.000 0.307 18 G C 0.958 175.681 174.900 -0.296 0.000 1.226 18 G CA 0.357 45.339 45.100 -0.196 0.000 0.997 18 G HN 1.057 nan 8.290 nan 0.000 0.551 19 G N -0.985 107.604 108.800 -0.352 0.000 2.848 19 G HA2 0.282 4.586 3.960 0.574 0.000 0.208 19 G HA3 0.282 4.586 3.960 0.574 0.000 0.208 19 G C 0.973 175.509 174.900 -0.607 0.000 1.152 19 G CA 1.192 46.029 45.100 -0.438 0.000 0.789 19 G HN 0.764 nan 8.290 nan 0.000 0.531 20 H N -0.073 118.686 119.070 -0.519 0.000 2.529 20 H HA 0.318 5.217 4.556 0.573 0.000 0.277 20 H C 2.384 177.138 175.328 -0.956 0.000 1.004 20 H CA 0.334 55.879 56.048 -0.839 0.000 1.167 20 H CB 0.418 29.360 29.762 -1.367 0.000 1.445 20 H HN 0.365 nan 8.280 nan 0.000 0.554 21 A N 1.549 124.033 122.820 -0.561 0.000 1.873 21 A HA -0.194 4.470 4.320 0.574 0.000 0.218 21 A C 2.664 180.148 177.584 -0.166 0.000 1.193 21 A CA 1.957 53.748 52.037 -0.410 0.000 0.629 21 A CB -0.800 18.047 19.000 -0.256 0.000 0.826 21 A HN 0.413 nan 8.150 nan 0.000 0.447 22 A N -0.606 122.138 122.820 -0.126 0.000 1.908 22 A HA -0.217 4.448 4.320 0.574 0.000 0.218 22 A C 2.084 179.647 177.584 -0.035 0.000 1.181 22 A CA 1.937 53.947 52.037 -0.045 0.000 0.627 22 A CB -0.622 18.350 19.000 -0.047 0.000 0.818 22 A HN 0.714 nan 8.150 nan 0.000 0.445 23 E N -1.259 118.884 120.200 -0.096 0.000 2.058 23 E HA -0.233 4.462 4.350 0.574 0.000 0.194 23 E C 1.748 178.421 176.600 0.121 0.000 0.997 23 E CA 1.564 57.950 56.400 -0.023 0.000 0.801 23 E CB -0.279 29.376 29.700 -0.075 0.000 0.746 23 E HN 0.682 nan 8.360 nan 0.000 0.450 24 Y N 0.012 120.265 120.300 -0.079 0.000 2.314 24 Y HA 0.045 4.938 4.550 0.572 0.000 0.293 24 Y C 2.487 178.392 175.900 0.008 0.000 1.129 24 Y CA 0.919 58.980 58.100 -0.065 0.000 1.201 24 Y CB -1.195 37.201 38.460 -0.108 0.000 0.999 24 Y HN 0.165 nan 8.280 nan 0.000 0.541 25 G N -0.330 108.578 108.800 0.180 0.000 2.402 25 G HA2 -0.160 4.144 3.960 0.574 0.000 0.216 25 G HA3 -0.160 4.144 3.960 0.574 0.000 0.216 25 G C 1.957 176.905 174.900 0.081 0.000 1.162 25 G CA 1.054 46.234 45.100 0.133 0.000 0.777 25 G HN 0.436 nan 8.290 nan 0.000 0.539 26 A N 0.678 123.544 122.820 0.076 0.000 1.898 26 A HA -0.002 4.663 4.320 0.574 0.000 0.216 26 A C 2.147 179.764 177.584 0.055 0.000 1.181 26 A CA 1.968 54.041 52.037 0.060 0.000 0.620 26 A CB -0.438 18.589 19.000 0.045 0.000 0.819 26 A HN 0.474 nan 8.150 nan 0.000 0.442 27 E N -0.070 120.180 120.200 0.083 0.000 2.072 27 E HA -0.106 4.589 4.350 0.574 0.000 0.191 27 E C 2.095 178.712 176.600 0.027 0.000 0.985 27 E CA 0.972 57.419 56.400 0.080 0.000 0.801 27 E CB -0.249 29.524 29.700 0.122 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.452 28 A N 1.079 123.911 122.820 0.020 0.000 1.933 28 A HA -0.141 4.523 4.320 0.574 0.000 0.218 28 A C 2.190 179.711 177.584 -0.105 0.000 1.175 28 A CA 1.040 53.062 52.037 -0.024 0.000 0.628 28 A CB -0.592 18.417 19.000 0.016 0.000 0.814 28 A HN 0.309 nan 8.150 nan 0.000 0.444 29 L N -0.872 120.264 121.223 -0.145 0.000 2.017 29 L HA -0.213 4.471 4.340 0.574 0.000 0.208 29 L C 2.695 179.292 176.870 -0.454 0.000 1.073 29 L CA 1.908 56.501 54.840 -0.412 0.000 0.745 29 L CB -0.518 41.372 42.059 -0.282 0.000 0.894 29 L HN 0.636 nan 8.230 nan 0.000 0.432 30 E N 0.496 120.640 120.200 -0.093 0.000 2.058 30 E HA -0.255 4.440 4.350 0.574 0.000 0.194 30 E C 2.337 178.957 176.600 0.032 0.000 0.997 30 E CA 1.280 57.727 56.400 0.078 0.000 0.801 30 E CB 0.056 29.840 29.700 0.140 0.000 0.746 30 E HN 0.354 nan 8.360 nan 0.000 0.450 31 R N -0.062 120.425 120.500 -0.022 0.000 2.096 31 R HA -0.117 4.568 4.340 0.574 0.000 0.235 31 R C 2.552 178.839 176.300 -0.021 0.000 1.127 31 R CA 1.607 57.689 56.100 -0.030 0.000 0.968 31 R CB -0.350 29.920 30.300 -0.050 0.000 0.861 31 R HN 0.376 nan 8.270 nan 0.000 0.440 32 M N 0.115 119.682 119.600 -0.055 0.000 2.067 32 M HA -0.162 4.662 4.480 0.574 0.000 0.260 32 M C 1.420 177.790 176.300 0.117 0.000 1.069 32 M CA 1.792 57.124 55.300 0.053 0.000 1.117 32 M CB -0.048 32.461 32.600 -0.153 0.000 1.334 32 M HN -0.001 nan 8.290 nan 0.000 0.407 33 F N 0.829 120.835 119.950 0.093 0.000 2.126 33 F HA -0.190 4.461 4.527 0.206 0.000 0.299 33 F C 2.159 177.985 175.800 0.044 0.000 1.096 33 F CA 1.286 59.329 58.000 0.073 0.000 1.255 33 F CB -1.199 37.818 39.000 0.028 0.000 0.997 33 F HN 0.170 nan 8.300 nan 0.000 0.479 34 L N -1.319 120.017 121.223 0.188 0.000 2.044 34 L HA -0.159 4.526 4.340 0.574 0.000 0.205 34 L C 2.433 179.271 176.870 -0.053 0.000 1.075 34 L CA 1.257 56.136 54.840 0.064 0.000 0.747 34 L CB -0.774 41.305 42.059 0.033 0.000 0.903 34 L HN 0.014 nan 8.230 nan 0.000 0.435 35 S N -0.686 114.900 115.700 -0.191 0.000 2.406 35 S HA -0.004 4.810 4.470 0.574 0.000 0.228 35 S C 0.330 174.527 174.600 -0.672 0.000 1.020 35 S CA 0.941 58.808 58.200 -0.555 0.000 0.965 35 S CB -0.016 62.617 63.200 -0.946 0.000 0.798 35 S HN 0.198 nan 8.310 nan 0.000 0.488 36 F N 0.403 120.415 119.950 0.103 0.000 2.660 36 F HA 0.407 5.197 4.527 0.438 0.000 0.352 36 F C -2.336 173.552 175.800 0.146 0.000 1.257 36 F CA -2.488 55.576 58.000 0.107 0.000 1.200 36 F CB 0.910 39.967 39.000 0.096 0.000 1.473 36 F HN -0.076 nan 8.300 nan 0.000 0.561 37 P HA -0.169 nan 4.420 nan 0.000 0.218 37 P C 1.672 179.102 177.300 0.216 0.000 1.146 37 P CA 1.653 64.869 63.100 0.193 0.000 0.820 37 P CB 0.166 31.936 31.700 0.116 0.000 0.778 38 T N -1.413 113.277 114.554 0.227 0.000 2.962 38 T HA -0.106 4.589 4.350 0.574 0.000 0.270 38 T C 1.646 176.521 174.700 0.291 0.000 1.088 38 T CA 1.830 64.054 62.100 0.207 0.000 1.127 38 T CB -0.961 68.010 68.868 0.172 0.000 0.883 38 T HN 0.360 nan 8.240 nan 0.000 0.493 39 T N 0.196 114.973 114.554 0.372 0.000 3.007 39 T HA 0.029 4.724 4.350 0.574 0.000 0.270 39 T C 1.731 176.808 174.700 0.628 0.000 1.107 39 T CA 0.662 63.062 62.100 0.499 0.000 1.118 39 T CB -0.232 68.883 68.868 0.413 0.000 0.889 39 T HN 0.354 nan 8.240 nan 0.000 0.506 40 K N 1.315 121.969 120.400 0.423 0.000 2.283 40 K HA -0.058 4.607 4.320 0.574 0.000 0.202 40 K C 2.584 179.272 176.600 0.147 0.000 1.048 40 K CA 1.578 57.955 56.287 0.151 0.000 0.948 40 K CB -0.407 32.079 32.500 -0.023 0.000 0.742 40 K HN 0.666 nan 8.250 nan 0.000 0.458 41 T N -2.053 112.587 114.554 0.143 0.000 3.072 41 T HA -0.106 4.588 4.350 0.574 0.000 0.266 41 T C 1.459 176.067 174.700 -0.153 0.000 1.127 41 T CA 0.653 62.739 62.100 -0.024 0.000 1.107 41 T CB -0.276 68.535 68.868 -0.096 0.000 0.910 41 T HN 0.173 nan 8.240 nan 0.000 0.513 42 Y N 0.182 120.491 120.300 0.016 0.000 2.544 42 Y HA 0.357 5.230 4.550 0.537 0.000 0.286 42 Y C 0.436 176.019 175.900 -0.529 0.000 1.141 42 Y CA -0.255 57.709 58.100 -0.226 0.000 1.299 42 Y CB 0.069 38.359 38.460 -0.284 0.000 1.030 42 Y HN 0.272 nan 8.280 nan 0.000 0.543 43 F N 0.235 120.137 119.950 -0.080 0.000 2.679 43 F HA 0.333 5.186 4.527 0.543 0.000 0.354 43 F C -1.836 173.822 175.800 -0.237 0.000 1.423 43 F CA -2.308 55.450 58.000 -0.403 0.000 1.141 43 F CB 0.576 39.091 39.000 -0.808 0.000 1.168 43 F HN -0.119 nan 8.300 nan 0.000 0.530 44 P HA -0.136 nan 4.420 nan 0.000 0.229 44 P C 0.799 178.194 177.300 0.158 0.000 1.160 44 P CA 1.422 64.574 63.100 0.087 0.000 0.777 44 P CB -0.283 31.446 31.700 0.048 0.000 0.814 45 H N -4.108 115.004 119.070 0.070 0.000 2.548 45 H HA 0.235 5.138 4.556 0.577 0.000 0.265 45 H C 0.250 175.784 175.328 0.343 0.000 0.969 45 H CA -0.602 55.541 56.048 0.158 0.000 1.155 45 H CB -0.476 29.372 29.762 0.143 0.000 1.394 45 H HN -0.076 nan 8.280 nan 0.000 0.570 46 F N 2.131 121.931 119.950 -0.250 0.000 2.379 46 F HA 0.182 5.058 4.527 0.583 0.000 0.332 46 F C 0.383 176.108 175.800 -0.125 0.000 1.096 46 F CA -2.009 55.867 58.000 -0.206 0.000 1.105 46 F CB 1.095 39.945 39.000 -0.250 0.000 1.189 46 F HN 0.124 nan 8.300 nan 0.000 0.515 47 D N 3.097 123.511 120.400 0.023 0.000 2.339 47 D HA 0.124 5.109 4.640 0.574 0.000 0.256 47 D C 0.392 176.677 176.300 -0.025 0.000 1.214 47 D CA 0.305 54.295 54.000 -0.016 0.000 0.877 47 D CB 0.498 41.268 40.800 -0.050 0.000 1.111 47 D HN 0.496 nan 8.370 nan 0.000 0.478 48 L N 2.696 123.892 121.223 -0.044 0.000 2.653 48 L HA 0.095 4.780 4.340 0.574 0.000 0.231 48 L C 0.990 177.848 176.870 -0.021 0.000 1.153 48 L CA -0.307 54.476 54.840 -0.095 0.000 0.933 48 L CB -0.289 41.587 42.059 -0.305 0.000 1.175 48 L HN 0.316 nan 8.230 nan 0.000 0.473 49 S N -1.695 114.003 115.700 -0.003 0.000 2.573 49 S HA -0.009 4.806 4.470 0.574 0.000 0.277 49 S C 0.144 174.780 174.600 0.059 0.000 1.346 49 S CA -0.493 57.729 58.200 0.037 0.000 1.034 49 S CB 0.380 63.596 63.200 0.028 0.000 0.879 49 S HN 0.342 nan 8.310 nan 0.000 0.528 50 H N 1.235 120.321 119.070 0.027 0.000 3.167 50 H HA 0.320 5.216 4.556 0.568 0.000 0.306 50 H C 1.627 176.969 175.328 0.023 0.000 0.965 50 H CA 1.685 57.753 56.048 0.034 0.000 1.408 50 H CB -0.467 29.311 29.762 0.026 0.000 1.406 50 H HN 1.268 nan 8.280 nan 0.000 0.576 51 G N 3.349 111.784 108.800 -0.609 0.000 2.162 51 G HA2 -0.322 3.982 3.960 0.574 0.000 0.260 51 G HA3 -0.322 3.982 3.960 0.574 0.000 0.260 51 G C 0.400 175.193 174.900 -0.180 0.000 0.976 51 G CA 0.536 45.379 45.100 -0.428 0.000 0.655 51 G HN 1.123 nan 8.290 nan 0.000 0.533 52 S N -0.321 115.303 115.700 -0.126 0.000 2.579 52 S HA 0.660 5.474 4.470 0.574 0.000 0.275 52 S C 1.737 176.269 174.600 -0.114 0.000 1.345 52 S CA 0.530 58.670 58.200 -0.100 0.000 1.031 52 S CB 1.757 64.903 63.200 -0.091 0.000 0.892 52 S HN 1.706 nan 8.310 nan 0.000 0.529 53 A N 1.839 124.588 122.820 -0.117 0.000 1.969 53 A HA -0.061 4.603 4.320 0.574 0.000 0.218 53 A C 2.321 179.807 177.584 -0.165 0.000 1.169 53 A CA 1.367 53.336 52.037 -0.113 0.000 0.635 53 A CB -0.900 18.044 19.000 -0.092 0.000 0.810 53 A HN 0.932 nan 8.150 nan 0.000 0.445 54 Q N -0.577 119.051 119.800 -0.285 0.000 2.084 54 Q HA -0.110 4.574 4.340 0.574 0.000 0.202 54 Q C 2.098 177.829 176.000 -0.448 0.000 0.978 54 Q CA 1.700 57.158 55.803 -0.575 0.000 0.844 54 Q CB -0.242 27.850 28.738 -1.076 0.000 0.898 54 Q HN 0.496 nan 8.270 nan 0.000 0.426 55 V N 0.984 120.775 119.914 -0.206 0.000 2.427 55 V HA -0.246 4.218 4.120 0.574 0.000 0.248 55 V C 2.195 178.333 176.094 0.073 0.000 1.051 55 V CA 1.752 64.099 62.300 0.078 0.000 1.048 55 V CB -0.446 31.456 31.823 0.132 0.000 0.666 55 V HN 0.306 nan 8.190 nan 0.000 0.456 56 K N 0.439 120.832 120.400 -0.011 0.000 2.057 56 K HA -0.144 4.521 4.320 0.574 0.000 0.207 56 K C 2.123 178.737 176.600 0.023 0.000 1.049 56 K CA 1.713 57.998 56.287 -0.003 0.000 0.931 56 K CB -0.550 31.927 32.500 -0.038 0.000 0.714 56 K HN 0.480 nan 8.250 nan 0.000 0.440 57 G N -0.717 108.089 108.800 0.011 0.000 2.403 57 G HA2 -0.254 4.050 3.960 0.574 0.000 0.216 57 G HA3 -0.254 4.050 3.960 0.574 0.000 0.216 57 G C 1.287 176.266 174.900 0.131 0.000 1.154 57 G CA 0.938 46.064 45.100 0.044 0.000 0.784 57 G HN 0.395 nan 8.290 nan 0.000 0.538 58 H N 0.747 119.881 119.070 0.107 0.000 2.357 58 H HA 0.031 4.927 4.556 0.567 0.000 0.301 58 H C 2.709 178.139 175.328 0.170 0.000 1.082 58 H CA 1.674 57.861 56.048 0.232 0.000 1.342 58 H CB -0.487 29.552 29.762 0.463 0.000 1.389 58 H HN 0.230 nan 8.280 nan 0.000 0.511 59 G N 0.025 108.896 108.800 0.119 0.000 2.476 59 G HA2 -0.334 3.970 3.960 0.574 0.000 0.218 59 G HA3 -0.334 3.970 3.960 0.574 0.000 0.218 59 G C 1.925 176.839 174.900 0.024 0.000 1.164 59 G CA 1.218 46.347 45.100 0.048 0.000 0.768 59 G HN 0.592 nan 8.290 nan 0.000 0.560 60 A N 0.644 123.482 122.820 0.029 0.000 1.902 60 A HA -0.017 4.648 4.320 0.574 0.000 0.217 60 A C 2.328 179.928 177.584 0.027 0.000 1.181 60 A CA 2.053 54.107 52.037 0.028 0.000 0.623 60 A CB -0.348 18.666 19.000 0.024 0.000 0.818 60 A HN 0.411 nan 8.150 nan 0.000 0.443 61 K N -0.528 119.870 120.400 -0.004 0.000 2.057 61 K HA -0.037 4.627 4.320 0.574 0.000 0.206 61 K C 1.866 178.446 176.600 -0.033 0.000 1.050 61 K CA 1.292 57.572 56.287 -0.011 0.000 0.935 61 K CB -0.335 32.159 32.500 -0.011 0.000 0.715 61 K HN 0.290 nan 8.250 nan 0.000 0.439 62 V N 1.520 121.366 119.914 -0.114 0.000 2.295 62 V HA -0.283 4.182 4.120 0.574 0.000 0.246 62 V C 2.368 178.502 176.094 0.066 0.000 1.049 62 V CA 2.103 64.375 62.300 -0.046 0.000 1.024 62 V CB -0.738 31.042 31.823 -0.071 0.000 0.648 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 A N 0.079 122.968 122.820 0.116 0.000 1.883 63 A HA -0.191 4.474 4.320 0.574 0.000 0.217 63 A C 2.423 180.158 177.584 0.252 0.000 1.186 63 A CA 2.360 54.548 52.037 0.251 0.000 0.624 63 A CB -0.900 18.227 19.000 0.211 0.000 0.822 63 A HN 0.606 nan 8.150 nan 0.000 0.444 64 A N -0.397 122.514 122.820 0.151 0.000 1.972 64 A HA 0.176 4.840 4.320 0.574 0.000 0.219 64 A C 2.458 180.107 177.584 0.109 0.000 1.169 64 A CA 2.015 54.133 52.037 0.135 0.000 0.635 64 A CB -0.885 18.170 19.000 0.091 0.000 0.810 64 A HN 1.066 nan 8.150 nan 0.000 0.446 65 A N -0.279 122.588 122.820 0.079 0.000 1.898 65 A HA 0.009 4.674 4.320 0.574 0.000 0.216 65 A C 2.146 179.745 177.584 0.025 0.000 1.181 65 A CA 1.366 53.433 52.037 0.050 0.000 0.620 65 A CB -0.521 18.502 19.000 0.038 0.000 0.819 65 A HN 0.464 nan 8.150 nan 0.000 0.442 66 L N -0.799 120.432 121.223 0.013 0.000 2.056 66 L HA -0.152 4.532 4.340 0.574 0.000 0.207 66 L C 2.791 179.504 176.870 -0.263 0.000 1.078 66 L CA 1.725 56.496 54.840 -0.115 0.000 0.749 66 L CB -0.870 41.082 42.059 -0.179 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 T N -0.524 113.987 114.554 -0.072 0.000 2.684 67 T HA -0.262 4.433 4.350 0.574 0.000 0.267 67 T C 1.911 176.619 174.700 0.014 0.000 1.036 67 T CA 1.566 63.680 62.100 0.024 0.000 1.148 67 T CB -0.130 68.951 68.868 0.355 0.000 0.863 67 T HN 0.250 nan 8.240 nan 0.000 0.436 68 K N 0.977 121.424 120.400 0.079 0.000 2.063 68 K HA -0.112 4.553 4.320 0.574 0.000 0.208 68 K C 2.466 179.192 176.600 0.211 0.000 1.048 68 K CA 1.400 57.782 56.287 0.157 0.000 0.928 68 K CB -0.325 32.238 32.500 0.105 0.000 0.713 68 K HN 0.295 nan 8.250 nan 0.000 0.442 69 A N 0.630 123.512 122.820 0.103 0.000 1.873 69 A HA -0.095 4.570 4.320 0.574 0.000 0.215 69 A C 2.236 179.878 177.584 0.098 0.000 1.186 69 A CA 1.564 53.691 52.037 0.150 0.000 0.616 69 A CB -0.647 18.461 19.000 0.180 0.000 0.823 69 A HN 0.179 nan 8.150 nan 0.000 0.442 70 V N 0.459 120.312 119.914 -0.103 0.000 2.392 70 V HA -0.273 4.191 4.120 0.574 0.000 0.249 70 V C 2.149 178.139 176.094 -0.173 0.000 1.059 70 V CA 2.259 64.376 62.300 -0.305 0.000 1.051 70 V CB -0.843 30.658 31.823 -0.536 0.000 0.658 70 V HN 0.643 nan 8.190 nan 0.000 0.455 71 E N -1.191 118.936 120.200 -0.123 0.000 2.511 71 E HA -0.049 4.646 4.350 0.574 0.000 0.196 71 E C 0.324 176.614 176.600 -0.517 0.000 1.066 71 E CA 0.380 56.626 56.400 -0.257 0.000 0.871 71 E CB 0.044 29.605 29.700 -0.230 0.000 0.863 71 E HN 0.775 nan 8.360 nan 0.000 0.520 72 H N -0.739 118.318 119.070 -0.021 0.000 2.779 72 H HA 0.202 5.102 4.556 0.574 0.000 0.230 72 H C 0.817 176.147 175.328 0.004 0.000 1.365 72 H CA -0.142 55.903 56.048 -0.005 0.000 1.086 72 H CB 0.226 29.989 29.762 0.002 0.000 2.038 72 H HN -0.023 nan 8.280 nan 0.000 0.558 73 L N -0.142 121.105 121.223 0.039 0.000 2.291 73 L HA -0.088 4.596 4.340 0.574 0.000 0.214 73 L C 1.083 177.978 176.870 0.042 0.000 1.120 73 L CA 0.947 55.809 54.840 0.038 0.000 0.799 73 L CB 0.123 42.163 42.059 -0.032 0.000 0.925 73 L HN 0.404 nan 8.230 nan 0.000 0.446 74 D N -0.563 119.858 120.400 0.034 0.000 2.317 74 D HA -0.083 4.902 4.640 0.574 0.000 0.211 74 D C 0.380 176.705 176.300 0.041 0.000 0.966 74 D CA 0.962 54.980 54.000 0.030 0.000 0.876 74 D CB 0.086 40.898 40.800 0.020 0.000 0.927 74 D HN 0.229 nan 8.370 nan 0.000 0.519 75 D N -0.165 120.273 120.400 0.064 0.000 2.714 75 D HA 0.116 5.100 4.640 0.574 0.000 0.264 75 D C 1.039 177.367 176.300 0.046 0.000 1.231 75 D CA -0.223 53.806 54.000 0.048 0.000 0.802 75 D CB 0.067 40.892 40.800 0.041 0.000 1.319 75 D HN -0.165 nan 8.370 nan 0.000 0.528 76 L N 1.611 122.858 121.223 0.041 0.000 2.017 76 L HA 0.023 4.708 4.340 0.574 0.000 0.208 76 L C -0.615 176.246 176.870 -0.015 0.000 1.073 76 L CA 1.191 56.046 54.840 0.024 0.000 0.745 76 L CB -1.194 40.879 42.059 0.023 0.000 0.894 76 L HN 0.322 nan 8.230 nan 0.000 0.432 77 P HA -0.146 nan 4.420 nan 0.000 0.215 77 P C 1.611 178.888 177.300 -0.039 0.000 1.157 77 P CA 1.772 64.850 63.100 -0.037 0.000 0.868 77 P CB -0.219 31.462 31.700 -0.031 0.000 0.788 78 G N 0.188 108.968 108.800 -0.033 0.000 2.459 78 G HA2 -0.298 4.006 3.960 0.574 0.000 0.217 78 G HA3 -0.298 4.006 3.960 0.574 0.000 0.217 78 G C 1.694 176.549 174.900 -0.075 0.000 1.183 78 G CA 1.187 46.260 45.100 -0.045 0.000 0.776 78 G HN 0.340 nan 8.290 nan 0.000 0.552 79 A N 0.182 122.947 122.820 -0.092 0.000 1.933 79 A HA 0.187 4.852 4.320 0.574 0.000 0.218 79 A C 2.084 179.609 177.584 -0.099 0.000 1.175 79 A CA 0.987 52.928 52.037 -0.160 0.000 0.628 79 A CB -0.256 18.648 19.000 -0.159 0.000 0.814 79 A HN 0.356 nan 8.150 nan 0.000 0.444 80 L N 0.880 122.065 121.223 -0.063 0.000 2.728 80 L HA 0.052 4.737 4.340 0.574 0.000 0.235 80 L C 2.025 178.873 176.870 -0.037 0.000 1.197 80 L CA 0.313 55.125 54.840 -0.046 0.000 0.992 80 L CB -0.056 41.968 42.059 -0.058 0.000 1.263 80 L HN 0.487 nan 8.230 nan 0.000 0.484 81 S N -0.320 115.355 115.700 -0.041 0.000 2.354 81 S HA -0.196 4.618 4.470 0.574 0.000 0.219 81 S C 1.688 176.277 174.600 -0.018 0.000 1.035 81 S CA 1.049 59.228 58.200 -0.035 0.000 1.037 81 S CB -0.190 62.987 63.200 -0.038 0.000 0.956 81 S HN 0.416 nan 8.310 nan 0.000 0.428 82 E N 1.834 122.030 120.200 -0.006 0.000 2.110 82 E HA 0.017 4.712 4.350 0.574 0.000 0.193 82 E C 2.232 178.860 176.600 0.047 0.000 0.988 82 E CA 0.755 57.163 56.400 0.013 0.000 0.804 82 E CB -0.635 29.075 29.700 0.016 0.000 0.745 82 E HN 0.542 nan 8.360 nan 0.000 0.458 83 L N 1.505 122.771 121.223 0.071 0.000 2.201 83 L HA -0.142 4.543 4.340 0.574 0.000 0.212 83 L C 2.624 179.617 176.870 0.205 0.000 1.105 83 L CA 1.252 56.197 54.840 0.174 0.000 0.775 83 L CB -0.506 41.645 42.059 0.154 0.000 0.913 83 L HN 0.145 nan 8.230 nan 0.000 0.440 84 S N -0.899 114.837 115.700 0.061 0.000 2.355 84 S HA -0.241 4.573 4.470 0.574 0.000 0.222 84 S C 1.649 176.245 174.600 -0.007 0.000 1.031 84 S CA 1.318 59.517 58.200 -0.002 0.000 0.993 84 S CB -0.487 62.672 63.200 -0.070 0.000 0.859 84 S HN 0.390 nan 8.310 nan 0.000 0.453 85 D N 1.151 121.549 120.400 -0.004 0.000 2.149 85 D HA -0.099 4.886 4.640 0.574 0.000 0.198 85 D C 1.861 178.185 176.300 0.040 0.000 0.990 85 D CA 1.087 55.086 54.000 -0.001 0.000 0.839 85 D CB -0.357 40.433 40.800 -0.017 0.000 0.948 85 D HN 0.349 nan 8.370 nan 0.000 0.460 86 L N -0.347 120.904 121.223 0.047 0.000 2.027 86 L HA -0.114 4.570 4.340 0.574 0.000 0.206 86 L C 1.882 178.717 176.870 -0.058 0.000 1.074 86 L CA 1.959 56.797 54.840 -0.002 0.000 0.745 86 L CB -0.703 41.340 42.059 -0.027 0.000 0.898 86 L HN 0.130 nan 8.230 nan 0.000 0.433 87 H N -0.884 118.205 119.070 0.032 0.000 2.363 87 H HA 0.103 4.998 4.556 0.565 0.000 0.301 87 H C 2.080 177.409 175.328 0.002 0.000 1.074 87 H CA 1.474 57.565 56.048 0.072 0.000 1.354 87 H CB -0.241 29.650 29.762 0.215 0.000 1.397 87 H HN 0.502 nan 8.280 nan 0.000 0.516 88 A N -0.318 122.445 122.820 -0.095 0.000 1.855 88 A HA -0.129 4.536 4.320 0.574 0.000 0.213 88 A C 2.021 179.514 177.584 -0.152 0.000 1.195 88 A CA 1.689 53.387 52.037 -0.566 0.000 0.610 88 A CB -0.581 17.877 19.000 -0.903 0.000 0.837 88 A HN 0.484 nan 8.150 nan 0.000 0.444 89 H N -0.546 118.455 119.070 -0.115 0.000 2.329 89 H HA 0.094 4.995 4.556 0.575 0.000 0.306 89 H C 2.109 177.443 175.328 0.010 0.000 1.062 89 H CA 1.974 58.010 56.048 -0.020 0.000 1.364 89 H CB -0.010 29.736 29.762 -0.027 0.000 1.409 89 H HN 0.395 nan 8.280 nan 0.000 0.519 90 K N -0.056 120.349 120.400 0.009 0.000 2.007 90 K HA -0.022 4.643 4.320 0.574 0.000 0.206 90 K C 1.849 178.413 176.600 -0.059 0.000 1.047 90 K CA 1.416 57.675 56.287 -0.046 0.000 0.937 90 K CB 0.014 32.506 32.500 -0.013 0.000 0.718 90 K HN 0.296 nan 8.250 nan 0.000 0.438 91 L N 0.400 121.604 121.223 -0.031 0.000 2.446 91 L HA 0.122 4.806 4.340 0.574 0.000 0.219 91 L C 0.111 177.054 176.870 0.121 0.000 1.116 91 L CA -0.144 54.696 54.840 -0.001 0.000 0.844 91 L CB 0.105 42.124 42.059 -0.067 0.000 0.970 91 L HN 0.165 nan 8.230 nan 0.000 0.457 92 R N 0.256 120.853 120.500 0.162 0.000 3.322 92 R HA -0.131 4.553 4.340 0.574 0.000 0.253 92 R C -0.620 175.924 176.300 0.407 0.000 0.987 92 R CA 0.197 56.480 56.100 0.305 0.000 0.666 92 R CB -2.837 27.563 30.300 0.165 0.000 1.072 92 R HN 0.086 nan 8.270 nan 0.000 0.447 93 V N 1.540 121.710 119.914 0.427 0.000 2.479 93 V HA -0.001 4.464 4.120 0.574 0.000 0.281 93 V C 1.273 177.616 176.094 0.415 0.000 1.031 93 V CA -0.352 62.150 62.300 0.337 0.000 1.038 93 V CB 1.165 33.057 31.823 0.114 0.000 0.981 93 V HN 0.186 nan 8.190 nan 0.000 0.478 94 D N 7.588 128.172 120.400 0.307 0.000 2.450 94 D HA 0.053 5.038 4.640 0.574 0.000 0.247 94 D C -1.460 174.995 176.300 0.258 0.000 1.162 94 D CA -1.546 52.588 54.000 0.224 0.000 0.879 94 D CB 1.849 42.769 40.800 0.199 0.000 1.163 94 D HN 0.243 nan 8.370 nan 0.000 0.472 95 P HA -0.157 nan 4.420 nan 0.000 0.218 95 P C 1.601 179.047 177.300 0.244 0.000 1.146 95 P CA 0.466 63.741 63.100 0.292 0.000 0.813 95 P CB 0.281 32.049 31.700 0.112 0.000 0.778 96 V N 0.315 120.302 119.914 0.122 0.000 2.469 96 V HA -0.253 4.211 4.120 0.574 0.000 0.251 96 V C 2.068 178.167 176.094 0.008 0.000 1.064 96 V CA 1.869 64.198 62.300 0.048 0.000 1.066 96 V CB -1.169 30.663 31.823 0.016 0.000 0.667 96 V HN 0.211 nan 8.190 nan 0.000 0.461 97 N N -0.230 118.466 118.700 -0.006 0.000 2.309 97 N HA -0.109 4.976 4.740 0.574 0.000 0.182 97 N C 1.667 177.038 175.510 -0.232 0.000 1.018 97 N CA 1.282 54.233 53.050 -0.165 0.000 0.876 97 N CB -0.366 37.940 38.487 -0.302 0.000 0.972 97 N HN 0.488 nan 8.380 nan 0.000 0.434 98 F N 1.859 121.757 119.950 -0.087 0.000 2.216 98 F HA -0.042 4.854 4.527 0.614 0.000 0.300 98 F C 2.228 177.981 175.800 -0.079 0.000 1.085 98 F CA 0.930 58.879 58.000 -0.085 0.000 1.326 98 F CB -0.058 38.894 39.000 -0.080 0.000 1.027 98 F HN -0.034 nan 8.300 nan 0.000 0.497 99 K N 0.245 120.695 120.400 0.083 0.000 2.097 99 K HA -0.102 4.562 4.320 0.574 0.000 0.205 99 K C 1.981 178.550 176.600 -0.053 0.000 1.050 99 K CA 1.150 57.445 56.287 0.013 0.000 0.938 99 K CB -0.365 32.119 32.500 -0.026 0.000 0.718 99 K HN 0.323 nan 8.250 nan 0.000 0.442 100 L N 0.499 121.614 121.223 -0.180 0.000 2.044 100 L HA -0.147 4.537 4.340 0.574 0.000 0.205 100 L C 2.435 179.271 176.870 -0.058 0.000 1.075 100 L CA 0.508 55.145 54.840 -0.338 0.000 0.747 100 L CB -0.447 41.271 42.059 -0.569 0.000 0.903 100 L HN 0.127 nan 8.230 nan 0.000 0.435 101 L N -0.498 120.683 121.223 -0.070 0.000 2.093 101 L HA -0.135 4.549 4.340 0.574 0.000 0.208 101 L C 2.555 179.437 176.870 0.020 0.000 1.085 101 L CA 1.649 56.467 54.840 -0.038 0.000 0.755 101 L CB -0.439 41.556 42.059 -0.106 0.000 0.904 101 L HN 0.074 nan 8.230 nan 0.000 0.435 102 S N -1.369 114.357 115.700 0.044 0.000 2.355 102 S HA -0.253 4.562 4.470 0.574 0.000 0.222 102 S C 1.940 176.612 174.600 0.119 0.000 1.031 102 S CA 1.371 59.617 58.200 0.077 0.000 0.993 102 S CB -0.600 62.647 63.200 0.079 0.000 0.859 102 S HN 0.765 nan 8.310 nan 0.000 0.453 103 H N 1.738 120.843 119.070 0.058 0.000 2.352 103 H HA -0.001 4.891 4.556 0.560 0.000 0.299 103 H C 2.073 177.458 175.328 0.096 0.000 1.097 103 H CA 1.936 58.041 56.048 0.095 0.000 1.311 103 H CB -0.462 29.365 29.762 0.109 0.000 1.377 103 H HN 0.221 nan 8.280 nan 0.000 0.504 104 S N -0.021 115.670 115.700 -0.014 0.000 2.368 104 S HA -0.117 4.698 4.470 0.574 0.000 0.225 104 S C 2.276 176.819 174.600 -0.096 0.000 1.030 104 S CA 1.293 59.447 58.200 -0.077 0.000 0.999 104 S CB -0.298 62.920 63.200 0.029 0.000 0.844 104 S HN 0.368 nan 8.310 nan 0.000 0.459 105 L N 1.028 122.239 121.223 -0.020 0.000 2.093 105 L HA -0.070 4.614 4.340 0.574 0.000 0.208 105 L C 2.195 179.064 176.870 -0.002 0.000 1.085 105 L CA 0.935 55.794 54.840 0.031 0.000 0.755 105 L CB -0.530 41.595 42.059 0.111 0.000 0.904 105 L HN 0.295 nan 8.230 nan 0.000 0.435 106 L N -1.257 119.956 121.223 -0.017 0.000 2.046 106 L HA -0.196 4.489 4.340 0.574 0.000 0.208 106 L C 2.560 179.221 176.870 -0.347 0.000 1.077 106 L CA 0.848 55.653 54.840 -0.059 0.000 0.747 106 L CB -0.691 41.416 42.059 0.080 0.000 0.896 106 L HN 0.065 nan 8.230 nan 0.000 0.432 107 V N -0.200 119.493 119.914 -0.368 0.000 2.287 107 V HA -0.320 4.145 4.120 0.574 0.000 0.248 107 V C 2.605 178.482 176.094 -0.362 0.000 1.053 107 V CA 2.496 64.561 62.300 -0.391 0.000 1.027 107 V CB -0.846 30.752 31.823 -0.374 0.000 0.646 107 V HN 0.495 nan 8.190 nan 0.000 0.447 108 T N 0.285 114.678 114.554 -0.268 0.000 2.708 108 T HA -0.140 4.554 4.350 0.574 0.000 0.266 108 T C 1.861 176.366 174.700 -0.324 0.000 1.037 108 T CA 1.654 63.614 62.100 -0.233 0.000 1.146 108 T CB -0.286 68.510 68.868 -0.120 0.000 0.865 108 T HN 0.303 nan 8.240 nan 0.000 0.435 109 L N 0.666 121.707 121.223 -0.302 0.000 2.044 109 L HA -0.004 4.681 4.340 0.574 0.000 0.205 109 L C 3.095 179.684 176.870 -0.467 0.000 1.075 109 L CA 1.060 55.737 54.840 -0.272 0.000 0.747 109 L CB -0.729 41.331 42.059 0.002 0.000 0.903 109 L HN 0.225 nan 8.230 nan 0.000 0.435 110 A N -0.619 121.630 122.820 -0.953 0.000 1.917 110 A HA -0.295 4.369 4.320 0.574 0.000 0.219 110 A C 2.554 179.821 177.584 -0.529 0.000 1.182 110 A CA 2.359 53.736 52.037 -1.100 0.000 0.633 110 A CB -0.809 17.405 19.000 -1.311 0.000 0.819 110 A HN 0.400 nan 8.150 nan 0.000 0.448 111 S N -1.732 113.676 115.700 -0.486 0.000 2.383 111 S HA -0.168 4.647 4.470 0.574 0.000 0.227 111 S C 1.913 176.222 174.600 -0.485 0.000 1.026 111 S CA 1.361 59.284 58.200 -0.462 0.000 0.981 111 S CB -0.476 62.402 63.200 -0.536 0.000 0.818 111 S HN 0.734 nan 8.310 nan 0.000 0.472 112 H N -0.374 118.475 119.070 -0.368 0.000 2.582 112 H HA 0.341 5.240 4.556 0.571 0.000 0.269 112 H C 0.230 175.443 175.328 -0.192 0.000 0.962 112 H CA 0.538 56.388 56.048 -0.331 0.000 1.230 112 H CB 0.303 29.683 29.762 -0.636 0.000 1.445 112 H HN 0.325 nan 8.280 nan 0.000 0.528 113 L N 2.729 123.916 121.223 -0.060 0.000 2.892 113 L HA 0.190 4.875 4.340 0.574 0.000 0.251 113 L C -1.656 175.237 176.870 0.039 0.000 1.339 113 L CA -1.104 53.750 54.840 0.023 0.000 0.900 113 L CB 1.375 43.489 42.059 0.091 0.000 1.246 113 L HN -0.041 nan 8.230 nan 0.000 0.524 114 P HA -0.064 nan 4.420 nan 0.000 0.223 114 P C 1.206 178.548 177.300 0.069 0.000 1.151 114 P CA 0.958 64.064 63.100 0.011 0.000 0.787 114 P CB 0.547 32.226 31.700 -0.034 0.000 0.788 115 S N -0.139 115.596 115.700 0.057 0.000 2.446 115 S HA -0.020 4.794 4.470 0.574 0.000 0.225 115 S C 1.394 176.042 174.600 0.080 0.000 1.016 115 S CA 0.823 59.059 58.200 0.060 0.000 0.943 115 S CB -0.401 62.823 63.200 0.040 0.000 0.786 115 S HN 0.240 nan 8.310 nan 0.000 0.508 116 D N 0.054 120.517 120.400 0.105 0.000 2.354 116 D HA 0.087 5.072 4.640 0.574 0.000 0.209 116 D C -0.015 176.371 176.300 0.143 0.000 1.015 116 D CA 0.232 54.298 54.000 0.109 0.000 0.867 116 D CB 0.034 40.899 40.800 0.108 0.000 0.933 116 D HN 0.310 nan 8.370 nan 0.000 0.520 117 F N 3.177 123.142 119.950 0.023 0.000 2.606 117 F HA 0.095 4.968 4.527 0.576 0.000 0.347 117 F C 0.814 176.646 175.800 0.053 0.000 1.207 117 F CA -0.590 57.428 58.000 0.030 0.000 1.306 117 F CB -0.284 38.707 39.000 -0.014 0.000 1.657 117 F HN -0.288 nan 8.300 nan 0.000 0.606 118 T N 0.809 115.329 114.554 -0.057 0.000 2.828 118 T HA 0.264 4.959 4.350 0.574 0.000 0.290 118 T C -1.625 173.017 174.700 -0.097 0.000 1.019 118 T CA -1.605 60.478 62.100 -0.028 0.000 1.031 118 T CB 1.306 70.163 68.868 -0.019 0.000 1.001 118 T HN 0.120 nan 8.240 nan 0.000 0.531 119 P HA -0.072 nan 4.420 nan 0.000 0.216 119 P C 1.691 178.933 177.300 -0.096 0.000 1.153 119 P CA 1.637 64.713 63.100 -0.039 0.000 0.858 119 P CB -0.309 31.382 31.700 -0.016 0.000 0.789 120 A N -0.805 121.970 122.820 -0.075 0.000 1.902 120 A HA -0.159 4.506 4.320 0.574 0.000 0.217 120 A C 2.344 179.873 177.584 -0.091 0.000 1.181 120 A CA 1.817 53.811 52.037 -0.072 0.000 0.623 120 A CB -1.661 17.312 19.000 -0.045 0.000 0.818 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.534 119.304 119.914 -0.127 0.000 2.358 121 V HA -0.272 4.193 4.120 0.574 0.000 0.246 121 V C 2.400 178.352 176.094 -0.236 0.000 1.047 121 V CA 2.174 64.383 62.300 -0.151 0.000 1.035 121 V CB -1.022 30.712 31.823 -0.149 0.000 0.658 121 V HN 0.859 nan 8.190 nan 0.000 0.452 122 H N 0.278 118.974 119.070 -0.623 0.000 2.319 122 H HA -0.223 4.678 4.556 0.574 0.000 0.297 122 H C 2.219 177.428 175.328 -0.199 0.000 1.097 122 H CA 1.586 57.217 56.048 -0.695 0.000 1.285 122 H CB 0.116 29.448 29.762 -0.716 0.000 1.368 122 H HN 0.428 nan 8.280 nan 0.000 0.495 123 A N 0.021 122.783 122.820 -0.096 0.000 1.898 123 A HA -0.128 4.536 4.320 0.574 0.000 0.216 123 A C 2.596 180.183 177.584 0.004 0.000 1.181 123 A CA 1.474 53.461 52.037 -0.084 0.000 0.620 123 A CB -0.625 18.308 19.000 -0.111 0.000 0.819 123 A HN 0.488 nan 8.150 nan 0.000 0.442 124 S N 0.048 115.748 115.700 0.001 0.000 2.356 124 S HA -0.117 4.698 4.470 0.574 0.000 0.223 124 S C 1.841 176.508 174.600 0.112 0.000 1.032 124 S CA 1.562 59.783 58.200 0.036 0.000 1.005 124 S CB -0.476 62.725 63.200 0.003 0.000 0.867 124 S HN 0.506 nan 8.310 nan 0.000 0.449 125 L N 1.108 122.411 121.223 0.134 0.000 2.056 125 L HA -0.150 4.535 4.340 0.574 0.000 0.207 125 L C 2.408 179.451 176.870 0.287 0.000 1.078 125 L CA 1.466 56.465 54.840 0.263 0.000 0.749 125 L CB -0.601 41.626 42.059 0.280 0.000 0.901 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 D N 0.268 120.809 120.400 0.236 0.000 2.104 126 D HA -0.213 4.771 4.640 0.574 0.000 0.194 126 D C 2.150 178.530 176.300 0.132 0.000 0.994 126 D CA 1.488 55.608 54.000 0.200 0.000 0.830 126 D CB 0.142 41.057 40.800 0.192 0.000 0.959 126 D HN 0.102 nan 8.370 nan 0.000 0.452 127 K N -0.813 119.658 120.400 0.117 0.000 2.032 127 K HA -0.150 4.515 4.320 0.574 0.000 0.209 127 K C 2.120 178.792 176.600 0.119 0.000 1.048 127 K CA 1.134 57.476 56.287 0.091 0.000 0.927 127 K CB -0.454 32.092 32.500 0.076 0.000 0.712 127 K HN 0.217 nan 8.250 nan 0.000 0.441 128 F N 2.160 122.117 119.950 0.012 0.000 2.069 128 F HA -0.208 4.666 4.527 0.578 0.000 0.298 128 F C 1.755 177.551 175.800 -0.007 0.000 1.113 128 F CA 1.473 59.469 58.000 -0.007 0.000 1.214 128 F CB -0.465 38.528 39.000 -0.011 0.000 0.978 128 F HN -0.103 nan 8.300 nan 0.000 0.474 129 L N -0.095 121.001 121.223 -0.211 0.000 2.093 129 L HA -0.142 4.542 4.340 0.574 0.000 0.208 129 L C 2.818 179.576 176.870 -0.186 0.000 1.085 129 L CA 1.079 55.728 54.840 -0.318 0.000 0.755 129 L CB -1.272 40.741 42.059 -0.078 0.000 0.904 129 L HN 0.279 nan 8.230 nan 0.000 0.435 130 A N 0.385 123.158 122.820 -0.077 0.000 1.902 130 A HA -0.257 4.407 4.320 0.574 0.000 0.217 130 A C 2.092 179.615 177.584 -0.101 0.000 1.181 130 A CA 2.148 54.150 52.037 -0.057 0.000 0.623 130 A CB -0.681 18.311 19.000 -0.013 0.000 0.818 130 A HN 0.457 nan 8.150 nan 0.000 0.443 131 N N 0.196 118.836 118.700 -0.099 0.000 2.084 131 N HA -0.128 4.957 4.740 0.574 0.000 0.190 131 N C 1.543 176.954 175.510 -0.165 0.000 1.030 131 N CA 1.792 54.784 53.050 -0.098 0.000 0.849 131 N CB -0.511 37.957 38.487 -0.032 0.000 1.012 131 N HN 0.142 nan 8.380 nan 0.000 0.423 132 V N 0.208 119.958 119.914 -0.272 0.000 2.282 132 V HA -0.248 4.216 4.120 0.574 0.000 0.249 132 V C 2.352 178.291 176.094 -0.258 0.000 1.057 132 V CA 2.011 64.131 62.300 -0.300 0.000 1.032 132 V CB -0.830 30.705 31.823 -0.481 0.000 0.645 132 V HN 0.350 nan 8.190 nan 0.000 0.447 133 S N -0.697 114.858 115.700 -0.243 0.000 2.359 133 S HA -0.230 4.584 4.470 0.574 0.000 0.224 133 S C 2.061 176.411 174.600 -0.417 0.000 1.035 133 S CA 2.007 60.003 58.200 -0.339 0.000 1.018 133 S CB -0.491 62.616 63.200 -0.156 0.000 0.876 133 S HN 0.692 nan 8.310 nan 0.000 0.448 134 T N 2.254 116.661 114.554 -0.246 0.000 2.652 134 T HA -0.105 4.589 4.350 0.574 0.000 0.267 134 T C 1.950 176.529 174.700 -0.202 0.000 1.039 134 T CA 1.505 63.492 62.100 -0.189 0.000 1.153 134 T CB -0.547 68.253 68.868 -0.114 0.000 0.863 134 T HN 0.184 nan 8.240 nan 0.000 0.428 135 V N 1.593 121.394 119.914 -0.188 0.000 2.287 135 V HA -0.143 4.322 4.120 0.574 0.000 0.248 135 V C 2.407 178.376 176.094 -0.208 0.000 1.053 135 V CA 1.606 63.808 62.300 -0.163 0.000 1.027 135 V CB -0.703 31.045 31.823 -0.126 0.000 0.646 135 V HN 0.469 nan 8.190 nan 0.000 0.447 136 L N 0.655 121.697 121.223 -0.301 0.000 2.549 136 L HA -0.065 4.619 4.340 0.574 0.000 0.229 136 L C 1.902 178.512 176.870 -0.432 0.000 1.158 136 L CA 1.539 56.177 54.840 -0.338 0.000 0.842 136 L CB -0.753 41.077 42.059 -0.382 0.000 0.952 136 L HN 0.589 nan 8.230 nan 0.000 0.452 137 T N -5.705 108.587 114.554 -0.436 0.000 3.182 137 T HA 0.068 4.763 4.350 0.574 0.000 0.277 137 T C 1.332 175.961 174.700 -0.118 0.000 1.013 137 T CA 0.281 62.214 62.100 -0.280 0.000 0.900 137 T CB 0.217 68.956 68.868 -0.215 0.000 1.098 137 T HN 0.228 nan 8.240 nan 0.000 0.543 138 S N 1.410 117.023 115.700 -0.146 0.000 2.575 138 S HA 0.180 4.995 4.470 0.574 0.000 0.215 138 S C 0.558 175.128 174.600 -0.049 0.000 0.966 138 S CA -0.658 57.498 58.200 -0.074 0.000 0.911 138 S CB -0.510 62.642 63.200 -0.080 0.000 0.780 138 S HN 0.707 nan 8.310 nan 0.000 0.514 139 K N 0.048 120.395 120.400 -0.088 0.000 2.865 139 K HA 0.172 4.837 4.320 0.574 0.000 0.259 139 K C -1.154 175.388 176.600 -0.097 0.000 1.236 139 K CA -0.541 55.717 56.287 -0.047 0.000 1.024 139 K CB -0.691 31.782 32.500 -0.045 0.000 1.344 139 K HN 0.030 nan 8.250 nan 0.000 0.558 140 Y N 1.377 121.699 120.300 0.038 0.000 2.556 140 Y HA -0.167 4.724 4.550 0.568 0.000 0.290 140 Y C 1.047 177.020 175.900 0.121 0.000 1.149 140 Y CA 1.344 59.489 58.100 0.074 0.000 1.329 140 Y CB 0.113 38.604 38.460 0.052 0.000 0.975 140 Y HN 0.715 nan 8.280 nan 0.000 0.561 141 R N 0.000 120.592 120.500 0.153 0.000 2.786 141 R HA 0.000 4.685 4.340 0.574 0.000 0.208 141 R CA 0.000 56.144 56.100 0.073 0.000 0.921 141 R CB 0.000 30.368 30.300 0.113 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535