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 2f06_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXVAKQLS IFLENKSGRL TEVTEVLAKE NINLSALCIA ENADFGILRG DATA SEQUENCE IVSDPDKAYK ALKDNHFAVN ITDVVGISCP NVPGALAKVL GFLSAEGVFI DATA SEQUENCE EYXYSFANNN VANVVIRPSN XDKCIEVLKE KKVDLLAASD LYKL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 -2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 -2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 -1 N N 0.710 119.402 118.700 -0.013 0.000 1.885 -1 N HA 0.441 5.182 4.740 0.002 0.000 0.229 -1 N C 0.293 175.786 175.510 -0.028 0.000 1.411 -1 N CA 0.247 53.285 53.050 -0.020 0.000 0.790 -1 N CB 1.175 39.651 38.487 -0.018 0.000 1.064 -1 N HN 1.425 nan 8.380 nan 0.000 0.492 3 A N 4.365 127.172 122.820 -0.023 0.000 2.294 3 A HA 0.872 5.194 4.320 0.002 0.000 0.330 3 A C -0.273 177.401 177.584 0.149 0.000 1.133 3 A CA -0.767 51.295 52.037 0.042 0.000 0.836 3 A CB 1.182 20.162 19.000 -0.033 0.000 1.190 3 A HN 0.757 nan 8.150 nan 0.000 0.492 4 K N 1.474 122.046 120.400 0.287 0.000 2.248 4 K HA 0.270 4.591 4.320 0.002 0.000 0.281 4 K C -0.360 176.357 176.600 0.196 0.000 1.054 4 K CA -0.151 56.244 56.287 0.180 0.000 0.903 4 K CB 1.228 33.792 32.500 0.106 0.000 1.077 4 K HN 0.743 nan 8.250 nan 0.000 0.474 5 Q N 4.628 124.526 119.800 0.163 0.000 2.271 5 Q HA 0.284 4.625 4.340 0.002 0.000 0.258 5 Q C -0.967 175.116 176.000 0.139 0.000 0.936 5 Q CA -0.669 55.245 55.803 0.185 0.000 0.909 5 Q CB 0.929 29.817 28.738 0.248 0.000 1.253 5 Q HN 0.543 nan 8.270 nan 0.000 0.440 6 L N 2.542 123.835 121.223 0.117 0.000 2.331 6 L HA 0.323 4.664 4.340 0.002 0.000 0.278 6 L C -0.205 176.721 176.870 0.095 0.000 1.106 6 L CA -0.330 54.572 54.840 0.102 0.000 0.824 6 L CB 1.503 43.605 42.059 0.072 0.000 1.142 6 L HN 0.611 nan 8.230 nan 0.000 0.443 7 S N 4.334 120.096 115.700 0.102 0.000 2.474 7 S HA 0.617 5.088 4.470 0.002 0.000 0.321 7 S C -0.345 174.306 174.600 0.086 0.000 1.080 7 S CA -0.432 57.817 58.200 0.082 0.000 1.106 7 S CB 0.910 64.165 63.200 0.092 0.000 0.984 7 S HN 0.339 nan 8.310 nan 0.000 0.464 8 I N 3.436 124.041 120.570 0.059 0.000 2.389 8 I HA 0.370 4.541 4.170 0.002 0.000 0.288 8 I C -0.660 175.526 176.117 0.115 0.000 0.999 8 I CA -0.722 60.617 61.300 0.065 0.000 1.129 8 I CB 1.182 39.157 38.000 -0.043 0.000 1.288 8 I HN 0.513 nan 8.210 nan 0.000 0.444 9 F N 7.931 127.877 119.950 -0.006 0.000 2.466 9 F HA 0.422 4.950 4.527 0.001 0.000 0.363 9 F C -0.617 175.178 175.800 -0.009 0.000 1.109 9 F CA -0.411 57.547 58.000 -0.072 0.000 1.161 9 F CB 0.314 39.227 39.000 -0.144 0.000 1.117 9 F HN 0.237 nan 8.300 nan 0.000 0.539 10 L N 7.168 128.133 121.223 -0.430 0.000 2.264 10 L HA 0.337 4.678 4.340 0.002 0.000 0.287 10 L C 0.070 176.581 176.870 -0.599 0.000 1.039 10 L CA -0.748 53.909 54.840 -0.305 0.000 0.829 10 L CB 0.806 42.799 42.059 -0.110 0.000 1.211 10 L HN 0.636 nan 8.230 nan 0.000 0.427 11 E N 3.827 123.659 120.200 -0.614 0.000 2.620 11 E HA 0.244 4.595 4.350 0.002 0.000 0.255 11 E C 0.593 177.106 176.600 -0.145 0.000 1.346 11 E CA -0.382 55.721 56.400 -0.496 0.000 1.013 11 E CB 0.639 30.135 29.700 -0.341 0.000 1.131 11 E HN 0.658 nan 8.360 nan 0.000 0.608 12 N N 0.255 118.930 118.700 -0.042 0.000 1.404 12 N HA -0.335 4.406 4.740 0.002 0.000 0.158 12 N C -0.268 175.245 175.510 0.005 0.000 0.802 12 N CA 1.614 54.659 53.050 -0.007 0.000 1.056 12 N CB -0.912 37.563 38.487 -0.020 0.000 1.314 12 N HN 0.612 nan 8.380 nan 0.000 0.482 13 K N -0.668 119.730 120.400 -0.003 0.000 2.055 13 K HA 0.034 4.355 4.320 0.002 0.000 0.128 13 K C -0.153 176.445 176.600 -0.004 0.000 1.918 13 K CA 0.810 57.096 56.287 -0.002 0.000 0.985 13 K CB -0.667 31.831 32.500 -0.003 0.000 1.971 13 K HN 0.644 nan 8.250 nan 0.000 0.385 14 S N -1.524 114.175 115.700 -0.001 0.000 2.820 14 S HA 0.438 4.909 4.470 0.002 0.000 0.265 14 S C 0.668 175.269 174.600 0.003 0.000 1.043 14 S CA 0.637 58.837 58.200 -0.000 0.000 1.245 14 S CB 1.471 64.671 63.200 -0.001 0.000 1.187 14 S HN 0.371 nan 8.310 nan 0.000 0.673 15 G N 2.007 110.812 108.800 0.008 0.000 2.530 15 G HA2 0.125 4.086 3.960 0.002 0.000 0.081 15 G HA3 0.125 4.086 3.960 0.002 0.000 0.081 15 G C -0.224 174.697 174.900 0.035 0.000 1.062 15 G CA -0.260 44.849 45.100 0.015 0.000 1.108 15 G HN 0.031 nan 8.290 nan 0.000 0.466 16 R N -0.053 120.474 120.500 0.046 0.000 2.153 16 R HA 0.115 4.456 4.340 0.002 0.000 0.218 16 R C 2.544 178.894 176.300 0.084 0.000 1.072 16 R CA 1.209 57.377 56.100 0.114 0.000 0.990 16 R CB -0.562 29.810 30.300 0.121 0.000 0.889 16 R HN 0.375 nan 8.270 nan 0.000 0.452 17 L N 0.997 122.229 121.223 0.015 0.000 2.083 17 L HA -0.100 4.241 4.340 0.002 0.000 0.209 17 L C 1.821 178.670 176.870 -0.035 0.000 1.083 17 L CA 1.863 56.684 54.840 -0.032 0.000 0.752 17 L CB -0.668 41.372 42.059 -0.033 0.000 0.899 17 L HN 0.013 nan 8.230 nan 0.000 0.433 18 T N -0.183 114.367 114.554 -0.006 0.000 2.708 18 T HA -0.174 4.177 4.350 0.002 0.000 0.266 18 T C 1.600 176.303 174.700 0.005 0.000 1.037 18 T CA 1.751 63.849 62.100 -0.005 0.000 1.146 18 T CB -0.321 68.550 68.868 0.005 0.000 0.865 18 T HN 0.521 nan 8.240 nan 0.000 0.435 19 E N 0.804 121.035 120.200 0.050 0.000 2.097 19 E HA -0.121 4.230 4.350 0.002 0.000 0.196 19 E C 2.290 178.912 176.600 0.037 0.000 1.000 19 E CA 1.051 57.515 56.400 0.106 0.000 0.804 19 E CB -0.460 29.384 29.700 0.239 0.000 0.740 19 E HN 0.250 nan 8.360 nan 0.000 0.454 20 V N 1.700 121.536 119.914 -0.131 0.000 2.358 20 V HA -0.250 3.871 4.120 0.002 0.000 0.246 20 V C 2.719 178.676 176.094 -0.228 0.000 1.047 20 V CA 2.235 64.274 62.300 -0.435 0.000 1.035 20 V CB -0.891 30.610 31.823 -0.537 0.000 0.658 20 V HN 0.534 nan 8.190 nan 0.000 0.452 21 T N -2.308 112.165 114.554 -0.135 0.000 2.951 21 T HA -0.149 4.202 4.350 0.002 0.000 0.268 21 T C 1.602 176.266 174.700 -0.060 0.000 1.073 21 T CA 1.379 63.425 62.100 -0.091 0.000 1.134 21 T CB -0.276 68.553 68.868 -0.064 0.000 0.884 21 T HN 0.573 nan 8.240 nan 0.000 0.479 22 E N 0.981 121.157 120.200 -0.039 0.000 2.031 22 E HA -0.071 4.281 4.350 0.002 0.000 0.193 22 E C 2.435 179.028 176.600 -0.011 0.000 0.994 22 E CA 1.172 57.564 56.400 -0.014 0.000 0.800 22 E CB -0.470 29.237 29.700 0.010 0.000 0.752 22 E HN 0.317 nan 8.360 nan 0.000 0.447 23 V N 1.932 121.841 119.914 -0.007 0.000 2.250 23 V HA -0.329 3.792 4.120 0.002 0.000 0.253 23 V C 2.393 178.466 176.094 -0.035 0.000 1.065 23 V CA 1.876 64.171 62.300 -0.008 0.000 1.039 23 V CB -0.648 31.170 31.823 -0.008 0.000 0.647 23 V HN 0.281 nan 8.190 nan 0.000 0.446 24 L N -0.236 120.948 121.223 -0.065 0.000 2.056 24 L HA -0.119 4.223 4.340 0.002 0.000 0.207 24 L C 2.768 179.615 176.870 -0.038 0.000 1.078 24 L CA 1.444 56.250 54.840 -0.057 0.000 0.749 24 L CB -0.899 41.115 42.059 -0.075 0.000 0.901 24 L HN 0.374 nan 8.230 nan 0.000 0.433 25 A N 0.606 123.407 122.820 -0.033 0.000 1.908 25 A HA -0.285 4.036 4.320 0.002 0.000 0.218 25 A C 2.385 179.960 177.584 -0.015 0.000 1.181 25 A CA 2.196 54.220 52.037 -0.022 0.000 0.627 25 A CB -0.506 18.483 19.000 -0.019 0.000 0.818 25 A HN 0.386 nan 8.150 nan 0.000 0.445 26 K N -0.468 119.925 120.400 -0.012 0.000 2.211 26 K HA -0.132 4.189 4.320 0.002 0.000 0.203 26 K C 0.968 177.564 176.600 -0.007 0.000 1.050 26 K CA 1.454 57.737 56.287 -0.006 0.000 0.945 26 K CB -0.007 32.493 32.500 0.001 0.000 0.732 26 K HN 0.340 nan 8.250 nan 0.000 0.451 27 E N 0.795 120.988 120.200 -0.012 0.000 2.489 27 E HA -0.071 4.280 4.350 0.002 0.000 0.193 27 E C -0.262 176.331 176.600 -0.013 0.000 1.057 27 E CA 0.040 56.433 56.400 -0.012 0.000 0.866 27 E CB -0.235 29.455 29.700 -0.016 0.000 0.916 27 E HN 0.392 nan 8.360 nan 0.000 0.500 28 N N 0.839 119.531 118.700 -0.013 0.000 2.740 28 N HA -0.205 4.536 4.740 0.002 0.000 0.248 28 N C -0.850 174.651 175.510 -0.015 0.000 1.062 28 N CA 0.106 53.149 53.050 -0.012 0.000 0.704 28 N CB -0.947 37.535 38.487 -0.008 0.000 0.968 28 N HN 0.173 nan 8.380 nan 0.000 0.547 29 I N 1.403 121.960 120.570 -0.021 0.000 2.315 29 I HA 0.126 4.297 4.170 0.002 0.000 0.291 29 I C 0.547 176.649 176.117 -0.025 0.000 1.006 29 I CA -0.616 60.668 61.300 -0.027 0.000 1.265 29 I CB 1.102 39.079 38.000 -0.038 0.000 1.387 29 I HN 0.166 nan 8.210 nan 0.000 0.475 30 N N 6.426 125.116 118.700 -0.017 0.000 2.514 30 N HA 0.369 5.111 4.740 0.002 0.000 0.277 30 N C -0.953 174.553 175.510 -0.008 0.000 1.126 30 N CA -0.208 52.836 53.050 -0.011 0.000 0.978 30 N CB 0.849 39.337 38.487 0.001 0.000 1.106 30 N HN 0.419 nan 8.380 nan 0.000 0.461 31 L N 2.220 123.437 121.223 -0.011 0.000 2.290 31 L HA 0.247 4.588 4.340 0.002 0.000 0.284 31 L C 1.084 177.962 176.870 0.013 0.000 1.078 31 L CA -0.252 54.587 54.840 -0.002 0.000 0.815 31 L CB 1.300 43.347 42.059 -0.020 0.000 1.162 31 L HN 0.629 nan 8.230 nan 0.000 0.435 32 S N 1.932 117.660 115.700 0.046 0.000 2.441 32 S HA 0.350 4.821 4.470 0.002 0.000 0.224 32 S C 0.346 174.983 174.600 0.062 0.000 1.043 32 S CA 0.451 58.686 58.200 0.058 0.000 0.948 32 S CB 0.483 63.745 63.200 0.104 0.000 0.810 32 S HN 0.737 nan 8.310 nan 0.000 0.504 33 A N 0.994 123.878 122.820 0.107 0.000 2.532 33 A HA 0.609 4.930 4.320 0.002 0.000 0.296 33 A C -1.684 176.006 177.584 0.175 0.000 1.058 33 A CA -0.841 51.307 52.037 0.186 0.000 0.729 33 A CB 0.868 20.063 19.000 0.326 0.000 1.285 33 A HN 0.310 nan 8.150 nan 0.000 0.396 34 L N -0.950 120.318 121.223 0.075 0.000 2.491 34 L HA 1.037 5.379 4.340 0.002 0.000 0.254 34 L C -0.591 176.137 176.870 -0.237 0.000 1.048 34 L CA -0.988 53.795 54.840 -0.094 0.000 0.855 34 L CB 1.294 43.313 42.059 -0.067 0.000 1.466 34 L HN 1.478 nan 8.230 nan 0.000 0.409 35 C N 1.234 120.311 119.300 -0.372 0.000 3.046 35 C HA 0.716 5.177 4.460 0.002 0.000 0.388 35 C C -1.098 173.741 174.990 -0.252 0.000 1.041 35 C CA -0.429 58.375 59.018 -0.357 0.000 1.241 35 C CB 0.386 27.671 27.740 -0.758 0.000 1.638 35 C HN 0.834 nan 8.230 nan 0.000 0.539 36 I N 5.200 125.687 120.570 -0.139 0.000 2.331 36 I HA 0.492 4.663 4.170 0.002 0.000 0.292 36 I C 0.748 176.812 176.117 -0.088 0.000 0.998 36 I CA -0.088 61.153 61.300 -0.098 0.000 1.267 36 I CB 1.623 39.591 38.000 -0.054 0.000 1.386 36 I HN 0.871 nan 8.210 nan 0.000 0.476 37 A N 7.183 129.952 122.820 -0.085 0.000 2.294 37 A HA 0.447 4.768 4.320 0.002 0.000 0.316 37 A C -0.121 177.462 177.584 -0.002 0.000 1.359 37 A CA -0.448 51.553 52.037 -0.060 0.000 0.956 37 A CB 0.164 19.105 19.000 -0.100 0.000 1.155 37 A HN 0.718 nan 8.150 nan 0.000 0.544 38 E N 1.251 121.445 120.200 -0.011 0.000 2.235 38 E HA 0.369 4.720 4.350 0.002 0.000 0.265 38 E C -0.683 175.881 176.600 -0.059 0.000 0.940 38 E CA -0.661 55.731 56.400 -0.012 0.000 0.819 38 E CB 1.877 31.565 29.700 -0.020 0.000 1.206 38 E HN 0.882 nan 8.360 nan 0.000 0.409 39 N N -1.054 117.559 118.700 -0.145 0.000 2.890 39 N HA 0.355 5.097 4.740 0.002 0.000 0.317 39 N C 0.350 175.738 175.510 -0.203 0.000 1.355 39 N CA -0.332 52.600 53.050 -0.196 0.000 0.803 39 N CB 0.312 38.623 38.487 -0.293 0.000 1.465 39 N HN 0.328 nan 8.380 nan 0.000 0.591 40 A N -1.083 121.630 122.820 -0.178 0.000 2.076 40 A HA -0.147 4.174 4.320 0.002 0.000 0.220 40 A C 0.762 178.257 177.584 -0.149 0.000 1.160 40 A CA 1.770 53.729 52.037 -0.131 0.000 0.653 40 A CB -0.696 18.245 19.000 -0.097 0.000 0.801 40 A HN 0.726 nan 8.150 nan 0.000 0.455 41 D N -2.153 118.090 120.400 -0.262 0.000 2.514 41 D HA 0.274 4.915 4.640 0.002 0.000 0.249 41 D C 0.460 176.690 176.300 -0.118 0.000 1.036 41 D CA 0.790 54.685 54.000 -0.176 0.000 0.911 41 D CB 0.207 40.934 40.800 -0.122 0.000 1.145 41 D HN 0.582 nan 8.370 nan 0.000 0.495 42 F N -0.717 119.217 119.950 -0.026 0.000 2.754 42 F HA 0.739 5.267 4.527 0.002 0.000 0.320 42 F C -0.178 175.584 175.800 -0.062 0.000 1.156 42 F CA -1.414 56.530 58.000 -0.094 0.000 0.950 42 F CB 1.346 40.211 39.000 -0.226 0.000 1.388 42 F HN -0.155 nan 8.300 nan 0.000 0.485 43 G N 0.316 109.311 108.800 0.325 0.000 2.537 43 G HA2 0.686 4.647 3.960 0.002 0.000 0.308 43 G HA3 0.686 4.647 3.960 0.002 0.000 0.308 43 G C -2.223 172.815 174.900 0.231 0.000 1.237 43 G CA -1.002 44.229 45.100 0.219 0.000 0.968 43 G HN 0.531 nan 8.290 nan 0.000 0.481 44 I N 0.526 121.195 120.570 0.165 0.000 2.382 44 I HA 0.265 4.437 4.170 0.002 0.000 0.286 44 I C -0.410 175.712 176.117 0.008 0.000 1.002 44 I CA -0.644 60.720 61.300 0.107 0.000 1.135 44 I CB 1.808 39.886 38.000 0.130 0.000 1.288 44 I HN 0.295 nan 8.210 nan 0.000 0.448 45 L N 7.890 129.105 121.223 -0.014 0.000 2.385 45 L HA 0.363 4.704 4.340 0.002 0.000 0.281 45 L C 0.154 176.989 176.870 -0.058 0.000 1.106 45 L CA 0.359 55.164 54.840 -0.058 0.000 0.856 45 L CB -0.253 41.762 42.059 -0.074 0.000 1.186 45 L HN 0.475 nan 8.230 nan 0.000 0.453 46 R N 3.819 124.251 120.500 -0.114 0.000 2.297 46 R HA 0.719 5.060 4.340 0.002 0.000 0.308 46 R C -0.229 176.011 176.300 -0.100 0.000 1.029 46 R CA -0.315 55.725 56.100 -0.100 0.000 0.929 46 R CB 1.401 31.578 30.300 -0.206 0.000 1.046 46 R HN 0.871 nan 8.270 nan 0.000 0.461 47 G N 3.620 112.442 108.800 0.036 0.000 2.741 47 G HA2 0.384 4.346 3.960 0.002 0.000 0.293 47 G HA3 0.384 4.346 3.960 0.002 0.000 0.293 47 G C -0.851 174.137 174.900 0.147 0.000 1.457 47 G CA -0.514 44.619 45.100 0.056 0.000 1.098 47 G HN 0.348 nan 8.290 nan 0.000 0.536 48 I N 3.312 123.998 120.570 0.193 0.000 2.304 48 I HA 0.366 4.537 4.170 0.002 0.000 0.291 48 I C 0.645 176.833 176.117 0.118 0.000 1.018 48 I CA -0.623 60.798 61.300 0.202 0.000 1.260 48 I CB 0.804 38.960 38.000 0.260 0.000 1.390 48 I HN 0.351 nan 8.210 nan 0.000 0.475 49 V N 3.293 123.235 119.914 0.045 0.000 3.166 49 V HA 0.564 4.685 4.120 0.002 0.000 0.317 49 V C 1.001 177.050 176.094 -0.075 0.000 1.136 49 V CA -0.358 61.931 62.300 -0.019 0.000 1.035 49 V CB 1.570 33.358 31.823 -0.058 0.000 1.110 49 V HN 0.745 nan 8.190 nan 0.000 0.450 50 S N -0.785 114.883 115.700 -0.054 0.000 2.428 50 S HA -0.004 4.468 4.470 0.002 0.000 0.230 50 S C 0.579 175.095 174.600 -0.140 0.000 1.014 50 S CA 1.244 59.425 58.200 -0.033 0.000 0.957 50 S CB -0.301 62.901 63.200 0.004 0.000 0.784 50 S HN 1.004 nan 8.310 nan 0.000 0.499 51 D N 1.327 121.609 120.400 -0.198 0.000 2.364 51 D HA 0.320 4.961 4.640 0.002 0.000 0.251 51 D C -2.284 173.882 176.300 -0.224 0.000 1.282 51 D CA -2.050 51.824 54.000 -0.211 0.000 0.927 51 D CB 1.729 42.474 40.800 -0.092 0.000 1.267 51 D HN -0.017 nan 8.370 nan 0.000 0.531 52 P HA -0.078 nan 4.420 nan 0.000 0.218 52 P C 0.750 178.004 177.300 -0.077 0.000 1.149 52 P CA 0.823 63.792 63.100 -0.217 0.000 0.817 52 P CB 0.732 32.261 31.700 -0.285 0.000 0.785 53 D N 0.155 120.507 120.400 -0.080 0.000 2.123 53 D HA -0.124 4.517 4.640 0.002 0.000 0.200 53 D C 2.007 178.335 176.300 0.047 0.000 0.976 53 D CA 1.121 55.113 54.000 -0.012 0.000 0.831 53 D CB -0.413 40.368 40.800 -0.030 0.000 0.974 53 D HN 0.241 nan 8.370 nan 0.000 0.469 54 K N 0.788 121.190 120.400 0.004 0.000 2.057 54 K HA -0.077 4.245 4.320 0.002 0.000 0.207 54 K C 2.036 178.646 176.600 0.017 0.000 1.049 54 K CA 1.203 57.496 56.287 0.009 0.000 0.931 54 K CB -0.012 32.480 32.500 -0.013 0.000 0.714 54 K HN 0.008 nan 8.250 nan 0.000 0.440 55 A N 0.425 123.248 122.820 0.004 0.000 1.877 55 A HA -0.221 4.100 4.320 0.002 0.000 0.216 55 A C 2.081 179.689 177.584 0.041 0.000 1.186 55 A CA 1.635 53.672 52.037 0.000 0.000 0.620 55 A CB -1.077 17.909 19.000 -0.024 0.000 0.822 55 A HN 0.587 nan 8.150 nan 0.000 0.443 56 Y N 0.706 120.979 120.300 -0.045 0.000 2.114 56 Y HA -0.286 4.265 4.550 0.001 0.000 0.282 56 Y C 2.427 178.319 175.900 -0.012 0.000 1.165 56 Y CA 2.629 60.715 58.100 -0.023 0.000 1.148 56 Y CB -0.146 38.302 38.460 -0.020 0.000 0.972 56 Y HN 0.339 nan 8.280 nan 0.000 0.504 57 K N 0.051 120.505 120.400 0.090 0.000 2.103 57 K HA -0.116 4.205 4.320 0.002 0.000 0.204 57 K C 2.207 178.763 176.600 -0.072 0.000 1.052 57 K CA 1.003 57.282 56.287 -0.014 0.000 0.945 57 K CB -0.361 32.179 32.500 0.067 0.000 0.722 57 K HN 0.383 nan 8.250 nan 0.000 0.443 58 A N 1.730 124.527 122.820 -0.039 0.000 1.883 58 A HA -0.146 4.175 4.320 0.002 0.000 0.217 58 A C 2.149 179.715 177.584 -0.030 0.000 1.186 58 A CA 1.420 53.437 52.037 -0.034 0.000 0.624 58 A CB -0.685 18.303 19.000 -0.020 0.000 0.822 58 A HN 0.320 nan 8.150 nan 0.000 0.444 59 L N -0.600 120.597 121.223 -0.044 0.000 2.017 59 L HA -0.217 4.125 4.340 0.002 0.000 0.208 59 L C 2.612 179.490 176.870 0.013 0.000 1.073 59 L CA 1.548 56.404 54.840 0.027 0.000 0.745 59 L CB -0.462 41.558 42.059 -0.065 0.000 0.894 59 L HN 0.241 nan 8.230 nan 0.000 0.432 60 K N -0.069 120.214 120.400 -0.194 0.000 2.063 60 K HA -0.196 4.125 4.320 0.002 0.000 0.208 60 K C 1.719 178.167 176.600 -0.254 0.000 1.048 60 K CA 1.468 57.612 56.287 -0.237 0.000 0.928 60 K CB -0.587 31.710 32.500 -0.339 0.000 0.713 60 K HN 0.309 nan 8.250 nan 0.000 0.442 61 D N 0.780 121.049 120.400 -0.219 0.000 2.144 61 D HA -0.106 4.536 4.640 0.002 0.000 0.199 61 D C 1.208 177.264 176.300 -0.408 0.000 0.984 61 D CA 0.849 54.692 54.000 -0.263 0.000 0.834 61 D CB -0.209 40.512 40.800 -0.131 0.000 0.955 61 D HN 0.209 nan 8.370 nan 0.000 0.465 62 N N 0.268 118.841 118.700 -0.212 0.000 2.370 62 N HA -0.051 4.690 4.740 0.002 0.000 0.198 62 N C -0.385 175.007 175.510 -0.197 0.000 1.156 62 N CA 0.164 53.148 53.050 -0.110 0.000 0.839 62 N CB 0.283 38.867 38.487 0.162 0.000 0.989 62 N HN 0.344 nan 8.380 nan 0.000 0.468 63 H N -1.533 117.463 119.070 -0.124 0.000 2.969 63 H HA -0.143 4.414 4.556 0.003 0.000 0.269 63 H C -0.529 174.633 175.328 -0.278 0.000 1.230 63 H CA 0.484 56.419 56.048 -0.189 0.000 1.123 63 H CB -2.173 27.463 29.762 -0.210 0.000 1.289 63 H HN 0.166 nan 8.280 nan 0.000 0.364 64 F N 0.771 120.714 119.950 -0.011 0.000 2.389 64 F HA 0.480 5.008 4.527 0.001 0.000 0.337 64 F C 1.146 176.937 175.800 -0.015 0.000 1.112 64 F CA 0.064 58.061 58.000 -0.005 0.000 1.192 64 F CB 0.879 39.860 39.000 -0.032 0.000 1.185 64 F HN 0.204 nan 8.300 nan 0.000 0.552 65 A N 3.071 126.033 122.820 0.236 0.000 2.302 65 A HA 0.643 4.965 4.320 0.002 0.000 0.295 65 A C -0.921 176.755 177.584 0.152 0.000 1.235 65 A CA -0.429 51.697 52.037 0.148 0.000 0.876 65 A CB -0.214 18.868 19.000 0.137 0.000 1.133 65 A HN 0.549 nan 8.150 nan 0.000 0.533 66 V N 3.178 123.145 119.914 0.087 0.000 2.789 66 V HA 0.552 4.673 4.120 0.002 0.000 0.311 66 V C -0.662 175.559 176.094 0.212 0.000 1.073 66 V CA -1.132 61.239 62.300 0.118 0.000 0.921 66 V CB 2.114 33.973 31.823 0.060 0.000 1.009 66 V HN 0.863 nan 8.190 nan 0.000 0.426 67 N N 1.878 120.701 118.700 0.205 0.000 2.262 67 N HA 0.732 5.473 4.740 0.002 0.000 0.295 67 N C -1.255 174.350 175.510 0.160 0.000 1.161 67 N CA -0.493 52.672 53.050 0.192 0.000 0.767 67 N CB 2.718 41.275 38.487 0.117 0.000 1.499 67 N HN 0.607 nan 8.380 nan 0.000 0.476 68 I N 0.570 121.190 120.570 0.083 0.000 2.412 68 I HA 0.361 4.532 4.170 0.002 0.000 0.296 68 I C 0.095 176.246 176.117 0.057 0.000 0.987 68 I CA -0.110 61.215 61.300 0.042 0.000 1.180 68 I CB 1.711 39.671 38.000 -0.067 0.000 1.340 68 I HN 0.258 nan 8.210 nan 0.000 0.455 69 T N 3.552 118.159 114.554 0.090 0.000 2.887 69 T HA 0.333 4.684 4.350 0.002 0.000 0.288 69 T C -1.010 173.741 174.700 0.085 0.000 1.021 69 T CA -0.767 61.393 62.100 0.100 0.000 1.000 69 T CB 1.305 70.275 68.868 0.170 0.000 1.034 69 T HN 0.333 nan 8.240 nan 0.000 0.467 70 D N 2.342 122.772 120.400 0.051 0.000 2.308 70 D HA 0.463 5.104 4.640 0.002 0.000 0.251 70 D C 0.259 176.566 176.300 0.012 0.000 1.127 70 D CA -0.092 53.924 54.000 0.027 0.000 0.876 70 D CB 1.370 42.169 40.800 -0.002 0.000 1.176 70 D HN 0.411 nan 8.370 nan 0.000 0.446 71 V N -0.768 119.152 119.914 0.010 0.000 3.167 71 V HA 0.748 4.869 4.120 0.002 0.000 0.310 71 V C -0.803 175.259 176.094 -0.054 0.000 1.207 71 V CA -0.957 61.321 62.300 -0.038 0.000 1.059 71 V CB 2.142 33.965 31.823 0.000 0.000 1.079 71 V HN 0.254 nan 8.190 nan 0.000 0.446 72 V N 0.503 120.364 119.914 -0.088 0.000 2.709 72 V HA 0.921 5.042 4.120 0.002 0.000 0.308 72 V C 0.350 176.383 176.094 -0.102 0.000 1.062 72 V CA 0.526 62.773 62.300 -0.088 0.000 0.901 72 V CB 1.637 33.411 31.823 -0.081 0.000 1.003 72 V HN 1.582 nan 8.190 nan 0.000 0.425 73 G N 5.976 114.718 108.800 -0.097 0.000 2.348 73 G HA2 0.693 4.654 3.960 0.002 0.000 0.312 73 G HA3 0.693 4.654 3.960 0.002 0.000 0.312 73 G C -0.823 174.035 174.900 -0.070 0.000 1.126 73 G CA -0.457 44.588 45.100 -0.093 0.000 0.865 73 G HN 1.236 nan 8.290 nan 0.000 0.474 74 I N -1.034 119.502 120.570 -0.056 0.000 3.042 74 I HA 0.854 5.025 4.170 0.002 0.000 0.310 74 I C -0.431 175.673 176.117 -0.020 0.000 1.117 74 I CA -1.110 60.170 61.300 -0.033 0.000 1.003 74 I CB 2.609 40.597 38.000 -0.020 0.000 1.228 74 I HN 0.417 nan 8.210 nan 0.000 0.443 75 S N 2.278 117.973 115.700 -0.008 0.000 2.500 75 S HA 0.868 5.340 4.470 0.002 0.000 0.301 75 S C -0.609 173.997 174.600 0.010 0.000 1.092 75 S CA -0.407 57.794 58.200 0.002 0.000 1.030 75 S CB 0.987 64.187 63.200 0.001 0.000 1.031 75 S HN 1.059 nan 8.310 nan 0.000 0.483 76 C N 2.551 121.859 119.300 0.012 0.000 3.213 76 C HA 0.832 5.293 4.460 0.002 0.000 0.319 76 C C -3.015 171.982 174.990 0.013 0.000 1.386 76 C CA -2.262 56.765 59.018 0.015 0.000 1.494 76 C CB 0.415 28.162 27.740 0.012 0.000 1.905 76 C HN 0.587 nan 8.230 nan 0.000 0.456 77 P HA 0.138 nan 4.420 nan 0.000 0.267 77 P C -0.484 176.821 177.300 0.007 0.000 1.200 77 P CA 0.407 63.513 63.100 0.010 0.000 0.772 77 P CB 0.354 32.060 31.700 0.009 0.000 0.855 78 N N 2.544 121.250 118.700 0.011 0.000 3.245 78 N HA 0.208 4.949 4.740 0.002 0.000 0.296 78 N C -0.999 174.514 175.510 0.004 0.000 1.254 78 N CA -0.233 52.823 53.050 0.010 0.000 1.190 78 N CB -0.748 37.751 38.487 0.019 0.000 1.460 78 N HN 0.133 nan 8.380 nan 0.000 0.538 79 V N -0.919 118.994 119.914 -0.001 0.000 3.078 79 V HA 0.760 4.881 4.120 0.002 0.000 0.311 79 V C -2.588 173.498 176.094 -0.012 0.000 1.138 79 V CA -2.355 59.942 62.300 -0.005 0.000 1.007 79 V CB 1.405 33.226 31.823 -0.004 0.000 1.045 79 V HN 0.052 nan 8.190 nan 0.000 0.432 80 P HA 0.377 nan 4.420 nan 0.000 0.262 80 P C 0.940 178.225 177.300 -0.026 0.000 1.182 80 P CA 1.964 65.052 63.100 -0.020 0.000 0.761 80 P CB 0.686 32.376 31.700 -0.017 0.000 0.795 81 G N 2.256 111.036 108.800 -0.033 0.000 2.176 81 G HA2 -0.305 3.657 3.960 0.002 0.000 0.253 81 G HA3 -0.305 3.657 3.960 0.002 0.000 0.253 81 G C 1.083 175.947 174.900 -0.060 0.000 0.979 81 G CA 0.438 45.510 45.100 -0.047 0.000 0.641 81 G HN 0.684 nan 8.290 nan 0.000 0.530 82 A N -0.323 122.469 122.820 -0.046 0.000 1.872 82 A HA 0.410 4.731 4.320 0.002 0.000 0.214 82 A C 2.326 179.875 177.584 -0.058 0.000 1.187 82 A CA 2.148 54.158 52.037 -0.045 0.000 0.614 82 A CB -0.328 18.659 19.000 -0.022 0.000 0.826 82 A HN 1.215 nan 8.150 nan 0.000 0.442 83 L N 0.057 121.252 121.223 -0.047 0.000 2.046 83 L HA -0.054 4.288 4.340 0.002 0.000 0.208 83 L C 2.664 179.490 176.870 -0.073 0.000 1.077 83 L CA 2.070 56.882 54.840 -0.046 0.000 0.747 83 L CB -0.927 41.114 42.059 -0.030 0.000 0.896 83 L HN 0.372 nan 8.230 nan 0.000 0.432 84 A N -0.441 122.331 122.820 -0.079 0.000 1.927 84 A HA -0.353 3.968 4.320 0.002 0.000 0.220 84 A C 2.487 179.968 177.584 -0.172 0.000 1.185 84 A CA 2.402 54.380 52.037 -0.098 0.000 0.639 84 A CB -0.703 18.247 19.000 -0.083 0.000 0.820 84 A HN 0.560 nan 8.150 nan 0.000 0.451 85 K N -0.603 119.657 120.400 -0.233 0.000 2.062 85 K HA -0.039 4.282 4.320 0.002 0.000 0.205 85 K C 1.806 177.993 176.600 -0.689 0.000 1.051 85 K CA 1.356 57.365 56.287 -0.463 0.000 0.941 85 K CB -0.241 32.029 32.500 -0.383 0.000 0.719 85 K HN 0.216 nan 8.250 nan 0.000 0.440 86 V N 1.883 121.595 119.914 -0.336 0.000 2.332 86 V HA -0.257 3.864 4.120 0.002 0.000 0.248 86 V C 2.285 178.335 176.094 -0.074 0.000 1.055 86 V CA 1.640 63.862 62.300 -0.130 0.000 1.038 86 V CB -0.345 31.479 31.823 0.002 0.000 0.651 86 V HN 0.347 nan 8.190 nan 0.000 0.450 87 L N 0.084 121.253 121.223 -0.089 0.000 2.217 87 L HA -0.002 4.339 4.340 0.002 0.000 0.211 87 L C 2.531 179.385 176.870 -0.026 0.000 1.107 87 L CA 1.358 56.181 54.840 -0.028 0.000 0.783 87 L CB -0.913 41.130 42.059 -0.027 0.000 0.919 87 L HN 0.476 nan 8.230 nan 0.000 0.442 88 G N -0.453 108.282 108.800 -0.110 0.000 2.408 88 G HA2 -0.209 3.752 3.960 0.002 0.000 0.215 88 G HA3 -0.209 3.752 3.960 0.002 0.000 0.215 88 G C 1.299 176.209 174.900 0.016 0.000 1.156 88 G CA 0.102 45.152 45.100 -0.084 0.000 0.793 88 G HN 0.114 nan 8.290 nan 0.000 0.535 89 F N 1.050 121.001 119.950 0.002 0.000 2.095 89 F HA 0.027 4.555 4.527 0.002 0.000 0.298 89 F C 2.623 178.423 175.800 0.001 0.000 1.104 89 F CA 0.540 58.540 58.000 -0.001 0.000 1.232 89 F CB -0.901 38.096 39.000 -0.006 0.000 0.987 89 F HN 0.034 nan 8.300 nan 0.000 0.475 90 L N -0.419 120.919 121.223 0.192 0.000 2.027 90 L HA -0.196 4.145 4.340 0.002 0.000 0.206 90 L C 2.677 179.602 176.870 0.092 0.000 1.074 90 L CA 1.635 56.542 54.840 0.112 0.000 0.745 90 L CB -0.968 41.136 42.059 0.074 0.000 0.898 90 L HN 0.238 nan 8.230 nan 0.000 0.433 91 S N 0.262 116.012 115.700 0.084 0.000 2.383 91 S HA -0.137 4.334 4.470 0.002 0.000 0.227 91 S C 2.160 176.803 174.600 0.071 0.000 1.026 91 S CA 0.769 59.016 58.200 0.078 0.000 0.981 91 S CB -0.413 62.824 63.200 0.062 0.000 0.818 91 S HN 0.317 nan 8.310 nan 0.000 0.472 92 A N 1.428 124.293 122.820 0.076 0.000 2.076 92 A HA -0.055 4.266 4.320 0.002 0.000 0.220 92 A C 1.949 179.570 177.584 0.062 0.000 1.160 92 A CA 1.474 53.553 52.037 0.071 0.000 0.653 92 A CB -0.363 18.694 19.000 0.094 0.000 0.801 92 A HN 0.564 nan 8.150 nan 0.000 0.455 93 E N -1.408 118.831 120.200 0.065 0.000 2.501 93 E HA 0.252 4.603 4.350 0.002 0.000 0.200 93 E C 0.989 177.616 176.600 0.045 0.000 1.016 93 E CA 0.477 56.905 56.400 0.046 0.000 0.921 93 E CB -0.112 29.609 29.700 0.035 0.000 1.034 93 E HN 0.721 nan 8.360 nan 0.000 0.468 94 G N 1.239 110.076 108.800 0.062 0.000 2.179 94 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 94 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 94 G C 0.294 175.248 174.900 0.091 0.000 1.010 94 G CA 0.465 45.613 45.100 0.080 0.000 0.736 94 G HN 0.171 nan 8.290 nan 0.000 0.513 95 V N 1.359 121.315 119.914 0.070 0.000 2.350 95 V HA 0.669 4.790 4.120 0.002 0.000 0.276 95 V C 0.383 176.519 176.094 0.071 0.000 1.028 95 V CA -0.472 61.839 62.300 0.017 0.000 0.860 95 V CB 0.646 32.459 31.823 -0.016 0.000 0.990 95 V HN 0.553 nan 8.190 nan 0.000 0.453 96 F N 5.104 125.053 119.950 -0.003 0.000 2.483 96 F HA 0.765 5.293 4.527 0.003 0.000 0.329 96 F C -0.323 175.467 175.800 -0.016 0.000 1.064 96 F CA -1.315 56.683 58.000 -0.003 0.000 0.986 96 F CB 1.012 40.014 39.000 0.004 0.000 1.218 96 F HN 0.167 nan 8.300 nan 0.000 0.484 97 I N 2.754 123.489 120.570 0.274 0.000 2.337 97 I HA 0.144 4.315 4.170 0.002 0.000 0.291 97 I C 0.729 176.992 176.117 0.243 0.000 1.046 97 I CA 0.018 61.388 61.300 0.116 0.000 1.324 97 I CB 0.995 39.055 38.000 0.099 0.000 1.409 97 I HN 0.925 nan 8.210 nan 0.000 0.494 98 E N 5.375 125.608 120.200 0.055 0.000 2.028 98 E HA -0.103 4.248 4.350 0.002 0.000 0.190 98 E C -0.628 176.127 176.600 0.257 0.000 0.984 98 E CA 1.709 58.218 56.400 0.182 0.000 0.800 98 E CB 0.271 29.995 29.700 0.040 0.000 0.758 98 E HN 0.699 nan 8.360 nan 0.000 0.448 102 S N 0.939 116.782 115.700 0.237 0.000 2.565 102 S HA 0.830 5.302 4.470 0.002 0.000 0.274 102 S C -2.036 172.670 174.600 0.176 0.000 1.144 102 S CA -0.775 57.528 58.200 0.171 0.000 0.849 102 S CB 1.924 65.159 63.200 0.058 0.000 1.103 102 S HN 0.748 nan 8.310 nan 0.000 0.455 103 F N 0.858 120.843 119.950 0.059 0.000 2.576 103 F HA 0.790 5.319 4.527 0.003 0.000 0.313 103 F C 0.458 176.276 175.800 0.031 0.000 1.078 103 F CA -0.332 57.697 58.000 0.049 0.000 0.921 103 F CB 2.169 41.201 39.000 0.054 0.000 1.232 103 F HN 1.051 nan 8.300 nan 0.000 0.459 104 A N 2.712 125.636 122.820 0.172 0.000 2.450 104 A HA 0.266 4.587 4.320 0.002 0.000 0.255 104 A C -0.192 177.491 177.584 0.165 0.000 1.096 104 A CA -0.266 51.848 52.037 0.128 0.000 0.778 104 A CB -0.066 18.976 19.000 0.070 0.000 1.031 104 A HN 0.722 nan 8.150 nan 0.000 0.494 105 N N 3.353 122.117 118.700 0.107 0.000 2.696 105 N HA 0.110 4.851 4.740 0.002 0.000 0.246 105 N C 0.433 175.975 175.510 0.053 0.000 1.057 105 N CA -0.198 52.900 53.050 0.080 0.000 0.867 105 N CB 0.362 38.889 38.487 0.066 0.000 1.141 105 N HN 0.858 nan 8.380 nan 0.000 0.517 106 N N 4.286 123.017 118.700 0.051 0.000 1.613 106 N HA -0.352 4.389 4.740 0.002 0.000 0.146 106 N C 0.145 175.674 175.510 0.032 0.000 0.527 106 N CA 2.831 55.903 53.050 0.037 0.000 1.174 106 N CB -1.274 37.229 38.487 0.027 0.000 1.340 106 N HN 0.739 nan 8.380 nan 0.000 0.437 107 N N -0.461 118.254 118.700 0.025 0.000 2.463 107 N HA 0.123 4.864 4.740 0.002 0.000 0.181 107 N C 0.262 175.784 175.510 0.021 0.000 1.078 107 N CA 0.587 53.649 53.050 0.020 0.000 0.902 107 N CB 0.679 39.175 38.487 0.016 0.000 0.970 107 N HN 0.399 nan 8.380 nan 0.000 0.451 108 V N -2.768 117.161 119.914 0.025 0.000 3.182 108 V HA 0.951 5.073 4.120 0.002 0.000 0.311 108 V C -1.017 175.098 176.094 0.035 0.000 1.221 108 V CA -1.222 61.093 62.300 0.025 0.000 1.060 108 V CB 1.531 33.367 31.823 0.021 0.000 1.164 108 V HN -0.119 nan 8.190 nan 0.000 0.466 109 A N 0.652 123.492 122.820 0.033 0.000 2.449 109 A HA 0.797 5.118 4.320 0.002 0.000 0.302 109 A C -0.901 176.707 177.584 0.040 0.000 1.048 109 A CA -0.754 51.310 52.037 0.046 0.000 0.708 109 A CB 1.016 20.035 19.000 0.033 0.000 1.274 109 A HN 0.959 nan 8.150 nan 0.000 0.410 110 N N 0.030 118.765 118.700 0.058 0.000 2.421 110 N HA 0.589 5.331 4.740 0.002 0.000 0.285 110 N C -1.141 174.385 175.510 0.026 0.000 1.027 110 N CA -0.398 52.675 53.050 0.037 0.000 0.918 110 N CB 2.133 40.650 38.487 0.049 0.000 1.152 110 N HN 0.368 nan 8.380 nan 0.000 0.485 111 V N 2.045 121.947 119.914 -0.021 0.000 2.577 111 V HA 0.371 4.493 4.120 0.002 0.000 0.303 111 V C -0.370 175.641 176.094 -0.137 0.000 1.042 111 V CA -0.877 61.387 62.300 -0.060 0.000 0.872 111 V CB 1.802 33.600 31.823 -0.041 0.000 0.998 111 V HN 0.307 nan 8.190 nan 0.000 0.423 112 V N 5.898 125.642 119.914 -0.283 0.000 2.407 112 V HA 0.498 4.619 4.120 0.002 0.000 0.278 112 V C -0.210 175.678 176.094 -0.343 0.000 1.037 112 V CA -0.337 61.721 62.300 -0.404 0.000 0.900 112 V CB 1.482 32.810 31.823 -0.825 0.000 0.983 112 V HN 0.593 nan 8.190 nan 0.000 0.459 113 I N 5.126 125.560 120.570 -0.226 0.000 2.433 113 I HA 0.521 4.692 4.170 0.002 0.000 0.292 113 I C -0.109 175.856 176.117 -0.254 0.000 1.001 113 I CA -0.880 60.300 61.300 -0.201 0.000 1.119 113 I CB 1.959 39.874 38.000 -0.141 0.000 1.289 113 I HN 0.549 nan 8.210 nan 0.000 0.438 114 R N 8.738 128.984 120.500 -0.423 0.000 2.287 114 R HA 0.489 4.831 4.340 0.002 0.000 0.316 114 R C -2.733 173.336 176.300 -0.384 0.000 1.050 114 R CA -2.066 53.726 56.100 -0.513 0.000 0.983 114 R CB 0.610 30.238 30.300 -1.119 0.000 1.140 114 R HN 0.263 nan 8.270 nan 0.000 0.528 115 P HA 0.109 nan 4.420 nan 0.000 0.279 115 P C 0.013 177.092 177.300 -0.367 0.000 1.252 115 P CA -0.325 62.611 63.100 -0.273 0.000 0.811 115 P CB 1.432 33.015 31.700 -0.196 0.000 1.035 116 S N 0.325 115.662 115.700 -0.605 0.000 2.382 116 S HA -0.102 4.369 4.470 0.002 0.000 0.228 116 S C 0.957 175.336 174.600 -0.369 0.000 1.027 116 S CA 0.894 58.629 58.200 -0.775 0.000 0.991 116 S CB -0.592 61.755 63.200 -1.422 0.000 0.823 116 S HN 0.609 nan 8.310 nan 0.000 0.469 120 K N 1.254 121.625 120.400 -0.049 0.000 2.097 120 K HA -0.003 4.318 4.320 0.002 0.000 0.205 120 K C 2.035 178.608 176.600 -0.044 0.000 1.050 120 K CA 1.361 57.622 56.287 -0.043 0.000 0.938 120 K CB -0.394 32.082 32.500 -0.039 0.000 0.718 120 K HN 0.290 nan 8.250 nan 0.000 0.442 121 C N 0.140 119.405 119.300 -0.057 0.000 2.432 121 C HA -0.044 4.417 4.460 0.002 0.000 0.277 121 C C 2.330 177.294 174.990 -0.044 0.000 1.249 121 C CA 0.730 59.717 59.018 -0.053 0.000 1.725 121 C CB -0.887 26.807 27.740 -0.077 0.000 2.028 121 C HN 0.540 nan 8.230 nan 0.000 0.477 122 I N 0.456 120.997 120.570 -0.049 0.000 2.315 122 I HA -0.164 4.007 4.170 0.002 0.000 0.248 122 I C 2.616 178.706 176.117 -0.044 0.000 1.117 122 I CA 1.870 63.143 61.300 -0.046 0.000 1.404 122 I CB -0.651 37.320 38.000 -0.047 0.000 1.071 122 I HN 0.528 nan 8.210 nan 0.000 0.419 123 E N 0.822 120.996 120.200 -0.043 0.000 2.038 123 E HA -0.217 4.134 4.350 0.002 0.000 0.195 123 E C 2.311 178.879 176.600 -0.054 0.000 1.000 123 E CA 1.872 58.245 56.400 -0.045 0.000 0.803 123 E CB 0.096 29.772 29.700 -0.040 0.000 0.750 123 E HN 0.225 nan 8.360 nan 0.000 0.448 124 V N 1.298 121.182 119.914 -0.049 0.000 2.287 124 V HA -0.294 3.827 4.120 0.002 0.000 0.248 124 V C 2.459 178.501 176.094 -0.086 0.000 1.053 124 V CA 1.745 64.009 62.300 -0.061 0.000 1.027 124 V CB -0.514 31.298 31.823 -0.019 0.000 0.646 124 V HN 0.342 nan 8.190 nan 0.000 0.447 125 L N -0.664 120.530 121.223 -0.048 0.000 2.017 125 L HA -0.195 4.146 4.340 0.002 0.000 0.208 125 L C 2.615 179.445 176.870 -0.067 0.000 1.073 125 L CA 1.749 56.568 54.840 -0.035 0.000 0.745 125 L CB -0.701 41.352 42.059 -0.011 0.000 0.894 125 L HN 0.283 nan 8.230 nan 0.000 0.432 126 K N -0.323 120.038 120.400 -0.064 0.000 2.026 126 K HA -0.200 4.121 4.320 0.002 0.000 0.208 126 K C 2.144 178.691 176.600 -0.089 0.000 1.048 126 K CA 1.132 57.380 56.287 -0.065 0.000 0.929 126 K CB -0.181 32.287 32.500 -0.053 0.000 0.713 126 K HN 0.199 nan 8.250 nan 0.000 0.439 127 E N 1.254 121.391 120.200 -0.106 0.000 2.070 127 E HA -0.197 4.155 4.350 0.002 0.000 0.197 127 E C 1.207 177.686 176.600 -0.202 0.000 1.004 127 E CA 1.342 57.663 56.400 -0.132 0.000 0.805 127 E CB 0.194 29.817 29.700 -0.129 0.000 0.744 127 E HN 0.055 nan 8.360 nan 0.000 0.451 128 K N 0.883 121.103 120.400 -0.301 0.000 2.504 128 K HA 0.022 4.343 4.320 0.002 0.000 0.199 128 K C 0.239 176.677 176.600 -0.270 0.000 1.028 128 K CA -0.070 55.912 56.287 -0.508 0.000 1.164 128 K CB 0.217 32.017 32.500 -1.167 0.000 0.877 128 K HN 0.087 nan 8.250 nan 0.000 0.508 129 K N -0.060 120.255 120.400 -0.142 0.000 3.069 129 K HA -0.145 4.177 4.320 0.002 0.000 0.267 129 K C -0.245 176.346 176.600 -0.015 0.000 1.082 129 K CA 0.331 56.578 56.287 -0.065 0.000 0.782 129 K CB -2.444 30.026 32.500 -0.051 0.000 1.230 129 K HN -0.007 nan 8.250 nan 0.000 0.488 130 V N 1.506 121.418 119.914 -0.004 0.000 2.637 130 V HA -0.008 4.113 4.120 0.002 0.000 0.296 130 V C 0.947 177.050 176.094 0.014 0.000 1.046 130 V CA -0.297 62.030 62.300 0.045 0.000 1.066 130 V CB 1.147 33.017 31.823 0.079 0.000 0.968 130 V HN 0.155 nan 8.190 nan 0.000 0.483 131 D N 4.602 125.012 120.400 0.016 0.000 2.349 131 D HA 0.177 4.819 4.640 0.002 0.000 0.266 131 D C -0.227 176.067 176.300 -0.010 0.000 1.293 131 D CA 0.319 54.318 54.000 -0.001 0.000 0.926 131 D CB 0.242 41.043 40.800 0.001 0.000 1.090 131 D HN 0.372 nan 8.370 nan 0.000 0.502 132 L N 3.449 124.659 121.223 -0.022 0.000 2.399 132 L HA 0.369 4.711 4.340 0.002 0.000 0.266 132 L C 0.175 177.019 176.870 -0.042 0.000 1.114 132 L CA -0.869 53.950 54.840 -0.034 0.000 0.804 132 L CB 1.016 43.051 42.059 -0.040 0.000 1.146 132 L HN 0.245 nan 8.230 nan 0.000 0.451 133 L N 2.285 123.474 121.223 -0.056 0.000 2.289 133 L HA 0.513 4.854 4.340 0.002 0.000 0.285 133 L C 0.415 177.227 176.870 -0.097 0.000 1.049 133 L CA -0.652 54.146 54.840 -0.071 0.000 0.804 133 L CB 1.476 43.490 42.059 -0.074 0.000 1.195 133 L HN 0.679 nan 8.230 nan 0.000 0.428 134 A N 2.407 125.168 122.820 -0.098 0.000 2.520 134 A HA 0.347 4.668 4.320 0.002 0.000 0.235 134 A C 1.330 178.787 177.584 -0.213 0.000 1.065 134 A CA 0.529 52.492 52.037 -0.123 0.000 0.764 134 A CB 0.438 19.379 19.000 -0.099 0.000 1.002 134 A HN 0.987 nan 8.150 nan 0.000 0.502 135 A N 1.633 124.288 122.820 -0.274 0.000 1.908 135 A HA -0.140 4.182 4.320 0.002 0.000 0.218 135 A C 2.479 179.538 177.584 -0.875 0.000 1.181 135 A CA 2.647 54.346 52.037 -0.563 0.000 0.627 135 A CB -1.251 17.459 19.000 -0.483 0.000 0.818 135 A HN 1.824 nan 8.150 nan 0.000 0.445 136 S N 0.014 115.433 115.700 -0.469 0.000 2.399 136 S HA -0.204 4.267 4.470 0.002 0.000 0.231 136 S C 1.431 175.942 174.600 -0.149 0.000 1.022 136 S CA 1.478 59.536 58.200 -0.237 0.000 0.983 136 S CB -0.534 62.634 63.200 -0.055 0.000 0.803 136 S HN 0.545 nan 8.310 nan 0.000 0.480 137 D N 1.347 121.655 120.400 -0.152 0.000 2.117 137 D HA -0.016 4.625 4.640 0.002 0.000 0.197 137 D C 1.889 178.145 176.300 -0.074 0.000 0.987 137 D CA 0.808 54.758 54.000 -0.083 0.000 0.829 137 D CB -0.447 40.308 40.800 -0.074 0.000 0.961 137 D HN 0.313 nan 8.370 nan 0.000 0.460 138 L N 0.539 121.671 121.223 -0.152 0.000 2.017 138 L HA -0.187 4.154 4.340 0.002 0.000 0.208 138 L C 1.914 178.826 176.870 0.070 0.000 1.073 138 L CA 1.486 56.275 54.840 -0.085 0.000 0.745 138 L CB -0.931 41.033 42.059 -0.158 0.000 0.894 138 L HN 0.061 nan 8.230 nan 0.000 0.432 139 Y N 0.296 120.603 120.300 0.012 0.000 2.651 139 Y HA -0.133 4.418 4.550 0.001 0.000 0.296 139 Y C 1.822 177.728 175.900 0.010 0.000 1.150 139 Y CA 0.846 58.955 58.100 0.014 0.000 1.348 139 Y CB -1.033 37.434 38.460 0.011 0.000 0.983 139 Y HN 0.455 nan 8.280 nan 0.000 0.555 140 K N -1.054 119.431 120.400 0.142 0.000 2.564 140 K HA 0.291 4.612 4.320 0.002 0.000 0.205 140 K C -0.079 176.551 176.600 0.050 0.000 1.053 140 K CA -0.095 56.242 56.287 0.082 0.000 1.072 140 K CB -0.148 32.390 32.500 0.063 0.000 0.822 140 K HN 0.053 nan 8.250 nan 0.000 0.497 141 L N 0.000 121.254 121.223 0.052 0.000 2.949 141 L HA 0.000 4.341 4.340 0.002 0.000 0.249 141 L CA 0.000 54.859 54.840 0.031 0.000 0.813 141 L CB 0.000 42.079 42.059 0.034 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502