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 3k77_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADTYR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE PP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.428 177.300 0.213 0.000 1.155 2 P CA 0.000 63.179 63.100 0.131 0.000 0.800 2 P CB 0.000 31.748 31.700 0.079 0.000 0.726 3 E N 1.895 122.229 120.200 0.224 0.000 2.415 3 E HA 0.142 4.493 4.350 0.000 0.000 0.263 3 E C -0.258 176.393 176.600 0.085 0.000 0.995 3 E CA -0.069 56.412 56.400 0.135 0.000 0.915 3 E CB 0.581 30.334 29.700 0.088 0.000 0.951 3 E HN 0.306 nan 8.360 nan 0.000 0.449 4 I N 5.064 125.678 120.570 0.073 0.000 2.474 4 I HA 0.114 4.284 4.170 0.000 0.000 0.287 4 I C 0.660 176.823 176.117 0.076 0.000 1.048 4 I CA -0.174 61.180 61.300 0.089 0.000 1.383 4 I CB 0.694 38.766 38.000 0.120 0.000 1.412 4 I HN 0.321 nan 8.210 nan 0.000 0.531 5 R N 6.973 127.507 120.500 0.057 0.000 2.297 5 R HA 0.555 4.895 4.340 0.000 0.000 0.308 5 R C -1.091 175.232 176.300 0.039 0.000 1.029 5 R CA -0.738 55.390 56.100 0.046 0.000 0.929 5 R CB 0.903 31.225 30.300 0.036 0.000 1.046 5 R HN 0.501 nan 8.270 nan 0.000 0.461 6 L N 3.197 124.443 121.223 0.039 0.000 2.296 6 L HA 0.406 4.746 4.340 0.000 0.000 0.286 6 L C 1.690 178.575 176.870 0.025 0.000 1.023 6 L CA -0.514 54.338 54.840 0.021 0.000 0.812 6 L CB 1.704 43.780 42.059 0.028 0.000 1.223 6 L HN 0.651 nan 8.230 nan 0.000 0.421 7 R N 2.354 122.873 120.500 0.033 0.000 2.051 7 R HA 0.047 4.387 4.340 0.000 0.000 0.225 7 R C 0.277 176.660 176.300 0.138 0.000 1.155 7 R CA 0.814 56.965 56.100 0.085 0.000 0.945 7 R CB 0.314 30.691 30.300 0.128 0.000 0.840 7 R HN 0.835 nan 8.270 nan 0.000 0.432 8 H N -2.289 116.766 119.070 -0.025 0.000 2.948 8 H HA 0.243 4.799 4.556 0.000 0.000 0.315 8 H C -1.547 173.750 175.328 -0.053 0.000 1.360 8 H CA -0.809 55.218 56.048 -0.035 0.000 1.125 8 H CB 1.043 30.788 29.762 -0.029 0.000 1.844 8 H HN -0.066 nan 8.280 nan 0.000 0.529 9 V N 2.474 122.288 119.914 -0.168 0.000 2.385 9 V HA 0.062 4.182 4.120 0.000 0.000 0.269 9 V C 1.372 177.313 176.094 -0.255 0.000 1.043 9 V CA -0.315 61.838 62.300 -0.245 0.000 0.906 9 V CB 0.865 32.594 31.823 -0.156 0.000 0.995 9 V HN 0.636 nan 8.190 nan 0.000 0.467 10 V N 3.596 123.304 119.914 -0.344 0.000 2.488 10 V HA 0.029 4.149 4.120 0.000 0.000 0.246 10 V C 0.952 177.007 176.094 -0.066 0.000 1.046 10 V CA 1.563 63.758 62.300 -0.176 0.000 1.053 10 V CB 0.130 31.860 31.823 -0.155 0.000 0.679 10 V HN 0.979 nan 8.190 nan 0.000 0.458 11 S N -2.185 113.447 115.700 -0.114 0.000 2.588 11 S HA 0.590 5.060 4.470 0.000 0.000 0.269 11 S C -1.330 173.184 174.600 -0.144 0.000 1.157 11 S CA -0.585 57.561 58.200 -0.090 0.000 0.824 11 S CB 1.965 65.126 63.200 -0.064 0.000 1.126 11 S HN 0.254 nan 8.310 nan 0.000 0.464 12 C N 1.994 121.230 119.300 -0.105 0.000 2.871 12 C HA 0.706 5.166 4.460 0.000 0.000 0.378 12 C C 1.525 176.508 174.990 -0.011 0.000 1.052 12 C CA 0.286 59.235 59.018 -0.115 0.000 1.250 12 C CB 0.773 28.417 27.740 -0.160 0.000 1.689 12 C HN 1.470 nan 8.230 nan 0.000 0.506 13 S N 3.002 118.726 115.700 0.041 0.000 2.453 13 S HA 0.151 4.621 4.470 0.000 0.000 0.231 13 S C 0.525 175.172 174.600 0.079 0.000 1.005 13 S CA 1.069 59.303 58.200 0.058 0.000 0.949 13 S CB -0.071 63.167 63.200 0.064 0.000 0.774 13 S HN 1.730 nan 8.310 nan 0.000 0.510 14 S N 0.210 115.998 115.700 0.146 0.000 2.579 14 S HA 0.462 4.932 4.470 0.000 0.000 0.290 14 S C -1.784 172.968 174.600 0.254 0.000 1.123 14 S CA -0.693 57.579 58.200 0.120 0.000 0.894 14 S CB 1.253 64.469 63.200 0.028 0.000 1.095 14 S HN 0.782 nan 8.310 nan 0.000 0.450 15 Q N 2.365 122.276 119.800 0.186 0.000 2.472 15 Q HA 0.572 4.913 4.340 0.000 0.000 0.281 15 Q C -1.784 174.294 176.000 0.129 0.000 0.997 15 Q CA -0.920 55.045 55.803 0.270 0.000 0.828 15 Q CB 1.287 30.211 28.738 0.310 0.000 1.443 15 Q HN 0.493 nan 8.270 nan 0.000 0.390 16 D N 0.105 120.585 120.400 0.134 0.000 2.348 16 D HA 0.228 4.868 4.640 0.000 0.000 0.249 16 D C 0.790 177.121 176.300 0.052 0.000 1.110 16 D CA 0.282 54.331 54.000 0.082 0.000 0.967 16 D CB 1.473 42.353 40.800 0.133 0.000 1.139 16 D HN 0.616 nan 8.370 nan 0.000 0.466 17 S N -0.367 115.336 115.700 0.005 0.000 2.406 17 S HA -0.135 4.335 4.470 0.000 0.000 0.228 17 S C 1.667 176.233 174.600 -0.058 0.000 1.020 17 S CA 1.445 59.635 58.200 -0.017 0.000 0.965 17 S CB -0.564 62.623 63.200 -0.021 0.000 0.798 17 S HN 0.657 nan 8.310 nan 0.000 0.488 18 T N -0.421 114.043 114.554 -0.149 0.000 3.004 18 T HA 0.081 4.431 4.350 0.000 0.000 0.243 18 T C 0.653 175.192 174.700 -0.269 0.000 1.020 18 T CA 0.304 62.240 62.100 -0.273 0.000 1.145 18 T CB -0.594 67.993 68.868 -0.468 0.000 0.876 18 T HN 0.493 nan 8.240 nan 0.000 0.449 19 H N 2.795 121.901 119.070 0.059 0.000 2.745 19 H HA 0.438 4.994 4.556 0.000 0.000 0.235 19 H C 0.593 176.026 175.328 0.177 0.000 1.815 19 H CA -0.937 55.166 56.048 0.092 0.000 1.321 19 H CB -1.198 28.589 29.762 0.041 0.000 1.716 19 H HN 0.536 nan 8.280 nan 0.000 0.546 20 C N -1.352 118.078 119.300 0.217 0.000 2.335 20 C HA 0.706 5.166 4.460 0.000 0.000 0.363 20 C C 2.164 177.253 174.990 0.165 0.000 1.198 20 C CA -0.385 58.760 59.018 0.212 0.000 2.279 20 C CB 0.906 28.695 27.740 0.082 0.000 2.334 20 C HN 0.652 nan 8.230 nan 0.000 0.559 21 A N 0.129 122.907 122.820 -0.071 0.000 1.948 21 A HA 0.012 4.332 4.320 0.000 0.000 0.220 21 A C 2.182 179.654 177.584 -0.188 0.000 1.177 21 A CA 2.850 54.630 52.037 -0.429 0.000 0.636 21 A CB -1.520 17.131 19.000 -0.583 0.000 0.815 21 A HN 1.407 nan 8.150 nan 0.000 0.449 22 E N 0.429 120.580 120.200 -0.081 0.000 2.267 22 E HA -0.261 4.089 4.350 0.000 0.000 0.197 22 E C 1.580 178.179 176.600 -0.003 0.000 0.998 22 E CA 1.541 57.919 56.400 -0.037 0.000 0.830 22 E CB -1.070 28.623 29.700 -0.011 0.000 0.751 22 E HN 0.706 nan 8.360 nan 0.000 0.491 23 N N -0.232 118.489 118.700 0.035 0.000 2.453 23 N HA -0.005 4.735 4.740 0.000 0.000 0.183 23 N C 1.549 177.107 175.510 0.079 0.000 1.041 23 N CA 0.805 53.898 53.050 0.072 0.000 0.900 23 N CB 0.017 38.585 38.487 0.135 0.000 0.961 23 N HN 0.493 nan 8.380 nan 0.000 0.443 24 L N -0.088 121.169 121.223 0.057 0.000 2.509 24 L HA 0.140 4.480 4.340 0.000 0.000 0.222 24 L C 1.774 178.683 176.870 0.064 0.000 1.123 24 L CA 0.079 54.966 54.840 0.079 0.000 0.856 24 L CB -0.097 41.987 42.059 0.041 0.000 0.985 24 L HN 0.070 nan 8.230 nan 0.000 0.456 25 L N -0.510 120.730 121.223 0.028 0.000 2.131 25 L HA -0.099 4.242 4.340 0.000 0.000 0.210 25 L C 0.944 177.837 176.870 0.037 0.000 1.092 25 L CA 1.343 56.200 54.840 0.028 0.000 0.759 25 L CB -0.235 41.831 42.059 0.010 0.000 0.903 25 L HN 0.143 nan 8.230 nan 0.000 0.435 26 K N -1.046 119.367 120.400 0.023 0.000 2.443 26 K HA 0.402 4.722 4.320 0.000 0.000 0.252 26 K C 0.337 176.926 176.600 -0.018 0.000 0.933 26 K CA -0.093 56.194 56.287 -0.000 0.000 0.792 26 K CB 2.209 34.690 32.500 -0.031 0.000 1.185 26 K HN -0.169 nan 8.250 nan 0.000 0.425 27 A N 2.512 125.319 122.820 -0.022 0.000 2.067 27 A HA -0.125 4.195 4.320 0.000 0.000 0.219 27 A C 1.271 178.709 177.584 -0.244 0.000 1.158 27 A CA 1.346 53.338 52.037 -0.076 0.000 0.661 27 A CB -0.147 18.791 19.000 -0.104 0.000 0.801 27 A HN 0.752 nan 8.150 nan 0.000 0.452 28 D N -0.086 120.162 120.400 -0.253 0.000 2.190 28 D HA -0.118 4.522 4.640 0.000 0.000 0.200 28 D C 1.757 177.539 176.300 -0.864 0.000 0.992 28 D CA 1.865 55.612 54.000 -0.422 0.000 0.854 28 D CB -0.292 40.364 40.800 -0.241 0.000 0.936 28 D HN 0.456 nan 8.370 nan 0.000 0.462 29 T N -0.689 113.540 114.554 -0.543 0.000 2.951 29 T HA -0.142 4.208 4.350 0.000 0.000 0.268 29 T C 0.638 175.086 174.700 -0.421 0.000 1.073 29 T CA 0.438 62.278 62.100 -0.433 0.000 1.134 29 T CB -0.231 68.552 68.868 -0.142 0.000 0.884 29 T HN 0.335 nan 8.240 nan 0.000 0.479 30 Y N 0.227 120.543 120.300 0.027 0.000 4.490 30 Y HA -0.239 4.311 4.550 -0.000 0.000 0.233 30 Y C 0.649 176.600 175.900 0.085 0.000 1.101 30 Y CA -0.364 57.764 58.100 0.046 0.000 2.010 30 Y CB -2.204 36.270 38.460 0.025 0.000 1.622 30 Y HN 0.169 nan 8.280 nan 0.000 0.675 31 R N 1.071 121.665 120.500 0.156 0.000 2.540 31 R HA 0.581 4.921 4.340 0.000 0.000 0.287 31 R C -0.149 176.272 176.300 0.202 0.000 0.980 31 R CA -0.889 55.312 56.100 0.169 0.000 0.966 31 R CB 1.376 31.745 30.300 0.115 0.000 1.106 31 R HN 0.088 nan 8.270 nan 0.000 0.480 32 K N 1.085 121.631 120.400 0.243 0.000 2.166 32 K HA 0.277 4.597 4.320 0.000 0.000 0.245 32 K C -1.192 175.589 176.600 0.302 0.000 0.967 32 K CA -0.710 55.712 56.287 0.225 0.000 0.863 32 K CB 1.452 34.011 32.500 0.098 0.000 1.107 32 K HN 0.414 nan 8.250 nan 0.000 0.436 33 W N 3.103 124.433 121.300 0.051 0.000 2.475 33 W HA 0.383 5.043 4.660 0.000 0.000 0.317 33 W C -0.918 175.581 176.519 -0.033 0.000 1.046 33 W CA -0.608 56.753 57.345 0.026 0.000 1.215 33 W CB 0.838 30.296 29.460 -0.004 0.000 1.335 33 W HN 0.423 nan 8.180 nan 0.000 0.471 34 R N 3.893 124.181 120.500 -0.353 0.000 2.808 34 R HA 0.732 5.072 4.340 0.000 0.000 0.272 34 R C -0.520 175.463 176.300 -0.528 0.000 0.995 34 R CA -1.141 54.612 56.100 -0.579 0.000 0.917 34 R CB 1.984 32.108 30.300 -0.292 0.000 1.217 34 R HN 0.584 nan 8.270 nan 0.000 0.471 35 A N 0.798 123.241 122.820 -0.629 0.000 2.445 35 A HA 0.366 4.686 4.320 0.000 0.000 0.242 35 A C 1.176 178.654 177.584 -0.177 0.000 1.075 35 A CA 0.569 52.347 52.037 -0.430 0.000 0.777 35 A CB 0.463 19.104 19.000 -0.598 0.000 1.013 35 A HN 0.908 nan 8.150 nan 0.000 0.493 36 A N 1.081 123.854 122.820 -0.078 0.000 1.978 36 A HA 0.046 4.366 4.320 0.000 0.000 0.220 36 A C 1.073 178.638 177.584 -0.033 0.000 1.170 36 A CA 1.523 53.547 52.037 -0.022 0.000 0.636 36 A CB -0.152 18.849 19.000 0.002 0.000 0.810 36 A HN 0.585 nan 8.150 nan 0.000 0.448 37 K N -1.946 118.419 120.400 -0.058 0.000 2.508 37 K HA 0.664 4.984 4.320 0.000 0.000 0.260 37 K C -0.622 175.957 176.600 -0.036 0.000 0.949 37 K CA -0.200 56.067 56.287 -0.033 0.000 0.834 37 K CB 1.655 34.147 32.500 -0.012 0.000 1.365 37 K HN 0.180 nan 8.250 nan 0.000 0.437 38 A N -0.048 122.770 122.820 -0.003 0.000 2.445 38 A HA 0.491 4.811 4.320 0.000 0.000 0.242 38 A C 1.076 178.689 177.584 0.049 0.000 1.075 38 A CA 1.131 53.187 52.037 0.032 0.000 0.777 38 A CB -0.425 18.593 19.000 0.030 0.000 1.013 38 A HN 1.065 nan 8.150 nan 0.000 0.493 39 G N 0.505 109.359 108.800 0.091 0.000 2.176 39 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 39 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 39 G C -0.033 174.920 174.900 0.088 0.000 0.979 39 G CA 0.357 45.502 45.100 0.074 0.000 0.641 39 G HN 0.862 nan 8.290 nan 0.000 0.530 40 E N 0.582 120.859 120.200 0.129 0.000 2.180 40 E HA 0.272 4.622 4.350 0.000 0.000 0.283 40 E C 1.122 177.869 176.600 0.246 0.000 1.061 40 E CA -0.365 56.114 56.400 0.131 0.000 0.861 40 E CB 0.897 30.632 29.700 0.058 0.000 1.056 40 E HN 0.309 nan 8.360 nan 0.000 0.407 41 K N 1.150 121.624 120.400 0.122 0.000 2.147 41 K HA -0.085 4.235 4.320 0.000 0.000 0.205 41 K C 1.070 177.736 176.600 0.111 0.000 1.049 41 K CA 1.210 57.531 56.287 0.056 0.000 0.936 41 K CB 0.131 32.624 32.500 -0.011 0.000 0.722 41 K HN 0.583 nan 8.250 nan 0.000 0.446 42 T N -1.852 112.819 114.554 0.196 0.000 2.868 42 T HA 0.595 4.945 4.350 0.000 0.000 0.306 42 T C -0.608 174.210 174.700 0.197 0.000 1.224 42 T CA -1.118 61.129 62.100 0.245 0.000 1.012 42 T CB 1.695 70.627 68.868 0.106 0.000 1.221 42 T HN 0.144 nan 8.240 nan 0.000 0.499 43 I N -1.669 119.007 120.570 0.176 0.000 3.095 43 I HA 0.918 5.088 4.170 0.000 0.000 0.310 43 I C -1.110 175.152 176.117 0.241 0.000 1.196 43 I CA -0.952 60.411 61.300 0.105 0.000 0.985 43 I CB 2.072 39.990 38.000 -0.137 0.000 1.250 43 I HN 0.807 nan 8.210 nan 0.000 0.446 44 S N 1.920 117.813 115.700 0.323 0.000 2.541 44 S HA 0.852 5.322 4.470 0.000 0.000 0.271 44 S C -1.300 173.314 174.600 0.023 0.000 1.133 44 S CA -0.401 57.926 58.200 0.211 0.000 0.876 44 S CB 2.011 65.234 63.200 0.039 0.000 1.105 44 S HN 1.206 nan 8.310 nan 0.000 0.470 45 V N 0.797 120.583 119.914 -0.214 0.000 2.888 45 V HA 0.848 4.968 4.120 0.000 0.000 0.309 45 V C -1.143 174.765 176.094 -0.311 0.000 1.114 45 V CA -0.766 61.283 62.300 -0.418 0.000 0.940 45 V CB 1.406 32.718 31.823 -0.852 0.000 1.021 45 V HN 0.583 nan 8.190 nan 0.000 0.426 46 V N 5.247 124.995 119.914 -0.277 0.000 2.370 46 V HA 0.533 4.653 4.120 0.000 0.000 0.283 46 V C -0.091 175.859 176.094 -0.240 0.000 1.023 46 V CA -0.369 61.787 62.300 -0.241 0.000 0.857 46 V CB 1.305 33.018 31.823 -0.184 0.000 0.985 46 V HN 0.800 nan 8.190 nan 0.000 0.443 47 L N 4.134 125.224 121.223 -0.221 0.000 2.317 47 L HA 0.601 4.941 4.340 0.000 0.000 0.281 47 L C -0.187 176.552 176.870 -0.219 0.000 1.024 47 L CA -0.668 54.033 54.840 -0.231 0.000 0.810 47 L CB 1.769 43.726 42.059 -0.170 0.000 1.240 47 L HN 0.586 nan 8.230 nan 0.000 0.427 48 Q N 3.134 122.765 119.800 -0.282 0.000 2.278 48 Q HA 0.463 4.803 4.340 0.000 0.000 0.257 48 Q C -1.041 174.904 176.000 -0.093 0.000 0.928 48 Q CA -0.250 55.440 55.803 -0.188 0.000 0.932 48 Q CB 1.117 29.702 28.738 -0.256 0.000 1.221 48 Q HN 0.473 nan 8.270 nan 0.000 0.434 49 L N 3.301 124.488 121.223 -0.059 0.000 2.464 49 L HA 0.186 4.526 4.340 0.000 0.000 0.264 49 L C 1.220 178.097 176.870 0.012 0.000 1.199 49 L CA -0.211 54.612 54.840 -0.027 0.000 0.818 49 L CB 0.402 42.446 42.059 -0.026 0.000 1.102 49 L HN 0.825 nan 8.230 nan 0.000 0.473 50 E N 0.694 120.907 120.200 0.022 0.000 2.106 50 E HA -0.132 4.218 4.350 0.000 0.000 0.192 50 E C -0.319 176.297 176.600 0.027 0.000 0.984 50 E CA 1.274 57.693 56.400 0.031 0.000 0.806 50 E CB 0.239 29.956 29.700 0.029 0.000 0.750 50 E HN 0.528 nan 8.360 nan 0.000 0.458 51 K N -0.201 120.212 120.400 0.023 0.000 2.509 51 K HA 0.372 4.692 4.320 0.000 0.000 0.266 51 K C -0.969 175.643 176.600 0.020 0.000 0.987 51 K CA -0.798 55.500 56.287 0.019 0.000 0.868 51 K CB 1.540 34.050 32.500 0.017 0.000 1.421 51 K HN -0.225 nan 8.250 nan 0.000 0.444 52 E N 1.250 121.458 120.200 0.013 0.000 2.344 52 E HA 0.038 4.388 4.350 0.000 0.000 0.270 52 E C -0.854 175.753 176.600 0.013 0.000 1.021 52 E CA 0.276 56.682 56.400 0.011 0.000 0.887 52 E CB 0.630 30.318 29.700 -0.020 0.000 0.997 52 E HN 0.417 nan 8.360 nan 0.000 0.429 53 E N 2.602 122.824 120.200 0.036 0.000 2.413 53 E HA 0.101 4.451 4.350 0.000 0.000 0.277 53 E C -1.272 175.380 176.600 0.086 0.000 0.958 53 E CA -0.788 55.643 56.400 0.052 0.000 0.779 53 E CB 1.910 31.651 29.700 0.068 0.000 1.278 53 E HN 0.418 nan 8.360 nan 0.000 0.456 54 Q N 1.913 121.768 119.800 0.091 0.000 2.256 54 Q HA 0.372 4.712 4.340 0.000 0.000 0.254 54 Q C -1.020 175.102 176.000 0.203 0.000 0.916 54 Q CA -0.348 55.539 55.803 0.140 0.000 0.932 54 Q CB 0.705 29.505 28.738 0.104 0.000 1.207 54 Q HN 0.430 nan 8.270 nan 0.000 0.426 55 I N 3.748 124.472 120.570 0.257 0.000 2.325 55 I HA 0.099 4.269 4.170 0.000 0.000 0.291 55 I C 0.398 176.689 176.117 0.290 0.000 1.019 55 I CA -0.298 61.170 61.300 0.280 0.000 1.302 55 I CB 0.983 39.147 38.000 0.272 0.000 1.401 55 I HN 0.831 nan 8.210 nan 0.000 0.485 56 H N 3.876 123.076 119.070 0.217 0.000 2.476 56 H HA 0.226 4.782 4.556 0.000 0.000 0.292 56 H C 0.591 176.041 175.328 0.204 0.000 1.019 56 H CA 0.580 56.738 56.048 0.185 0.000 1.330 56 H CB 0.725 30.584 29.762 0.162 0.000 1.451 56 H HN 0.573 nan 8.280 nan 0.000 0.535 57 S N -0.432 115.471 115.700 0.339 0.000 2.570 57 S HA 0.606 5.076 4.470 0.000 0.000 0.270 57 S C -2.022 172.801 174.600 0.372 0.000 1.149 57 S CA -0.508 57.875 58.200 0.306 0.000 0.837 57 S CB 1.490 64.889 63.200 0.331 0.000 1.124 57 S HN 0.016 nan 8.310 nan 0.000 0.465 58 V N 3.361 123.464 119.914 0.315 0.000 2.612 58 V HA 0.471 4.591 4.120 0.000 0.000 0.301 58 V C -1.554 174.689 176.094 0.248 0.000 1.059 58 V CA -0.833 61.579 62.300 0.187 0.000 0.886 58 V CB 1.936 33.862 31.823 0.171 0.000 1.007 58 V HN 0.919 nan 8.190 nan 0.000 0.426 59 D N 5.123 125.599 120.400 0.127 0.000 2.168 59 D HA 0.588 5.228 4.640 0.000 0.000 0.246 59 D C -0.484 175.825 176.300 0.014 0.000 1.050 59 D CA -0.217 53.886 54.000 0.171 0.000 0.857 59 D CB 2.468 43.454 40.800 0.311 0.000 1.169 59 D HN 0.249 nan 8.370 nan 0.000 0.453 60 I N 1.017 121.613 120.570 0.043 0.000 2.447 60 I HA 0.328 4.498 4.170 0.000 0.000 0.287 60 I C 0.514 176.416 176.117 -0.359 0.000 1.023 60 I CA -0.732 60.486 61.300 -0.138 0.000 1.083 60 I CB 1.804 39.920 38.000 0.193 0.000 1.245 60 I HN 0.292 nan 8.210 nan 0.000 0.434 61 G N 4.725 112.941 108.800 -0.973 0.000 2.377 61 G HA2 0.238 4.198 3.960 0.000 0.000 0.316 61 G HA3 0.238 4.198 3.960 0.000 0.000 0.316 61 G C -0.141 174.539 174.900 -0.367 0.000 1.115 61 G CA -0.305 44.309 45.100 -0.810 0.000 0.952 61 G HN 0.605 nan 8.290 nan 0.000 0.441 62 N N 0.995 119.590 118.700 -0.175 0.000 2.354 62 N HA 0.261 5.001 4.740 0.000 0.000 0.246 62 N C -0.442 175.011 175.510 -0.095 0.000 1.285 62 N CA -0.222 52.715 53.050 -0.189 0.000 0.925 62 N CB 1.347 39.791 38.487 -0.071 0.000 1.174 62 N HN 0.387 nan 8.380 nan 0.000 0.478 63 D N -0.732 119.611 120.400 -0.095 0.000 3.602 63 D HA 0.284 4.924 4.640 0.000 0.000 0.275 63 D C 0.096 176.371 176.300 -0.042 0.000 1.348 63 D CA 0.634 54.596 54.000 -0.064 0.000 0.768 63 D CB -0.675 40.074 40.800 -0.085 0.000 1.373 63 D HN 0.724 nan 8.370 nan 0.000 0.683 64 G N 0.036 108.824 108.800 -0.019 0.000 2.201 64 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 64 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 64 G C 0.442 175.324 174.900 -0.030 0.000 0.994 64 G CA 0.077 45.182 45.100 0.008 0.000 0.644 64 G HN 0.440 nan 8.290 nan 0.000 0.508 65 S N 0.142 115.814 115.700 -0.046 0.000 2.601 65 S HA 0.665 5.135 4.470 0.000 0.000 0.271 65 S C 1.416 175.913 174.600 -0.171 0.000 1.305 65 S CA 0.384 58.483 58.200 -0.169 0.000 1.022 65 S CB 1.740 64.896 63.200 -0.073 0.000 0.940 65 S HN 1.258 nan 8.310 nan 0.000 0.525 66 A N 1.580 124.255 122.820 -0.243 0.000 1.956 66 A HA 0.436 4.756 4.320 0.000 0.000 0.212 66 A C 0.012 177.314 177.584 -0.470 0.000 1.188 66 A CA 0.618 52.474 52.037 -0.302 0.000 0.675 66 A CB -0.008 18.843 19.000 -0.248 0.000 0.845 66 A HN 0.605 nan 8.150 nan 0.000 0.455 67 F N -1.544 118.432 119.950 0.043 0.000 2.576 67 F HA 0.632 5.159 4.527 -0.001 0.000 0.313 67 F C -0.504 175.313 175.800 0.029 0.000 1.078 67 F CA -1.035 57.025 58.000 0.101 0.000 0.921 67 F CB 2.350 41.376 39.000 0.043 0.000 1.232 67 F HN -0.183 nan 8.300 nan 0.000 0.459 68 V N 1.251 121.332 119.914 0.279 0.000 2.760 68 V HA 0.484 4.604 4.120 0.000 0.000 0.309 68 V C -0.988 175.162 176.094 0.093 0.000 1.077 68 V CA -0.872 61.474 62.300 0.077 0.000 0.910 68 V CB 1.980 33.677 31.823 -0.209 0.000 1.008 68 V HN 0.800 nan 8.190 nan 0.000 0.424 69 E N 2.779 123.000 120.200 0.036 0.000 2.266 69 E HA 0.756 5.106 4.350 0.000 0.000 0.268 69 E C -2.025 174.560 176.600 -0.024 0.000 0.879 69 E CA -0.553 55.842 56.400 -0.008 0.000 0.762 69 E CB 2.548 32.239 29.700 -0.016 0.000 1.199 69 E HN 0.448 nan 8.360 nan 0.000 0.422 70 V N 5.170 125.056 119.914 -0.046 0.000 2.444 70 V HA 0.397 4.517 4.120 0.000 0.000 0.294 70 V C -0.687 175.363 176.094 -0.072 0.000 1.022 70 V CA -0.626 61.658 62.300 -0.026 0.000 0.850 70 V CB 1.240 33.090 31.823 0.046 0.000 0.992 70 V HN 0.586 nan 8.190 nan 0.000 0.426 71 L N 5.484 126.642 121.223 -0.108 0.000 2.322 71 L HA 0.846 5.186 4.340 0.000 0.000 0.269 71 L C -0.241 176.518 176.870 -0.186 0.000 1.012 71 L CA -0.707 54.049 54.840 -0.140 0.000 0.815 71 L CB 2.126 44.124 42.059 -0.102 0.000 1.295 71 L HN 0.550 nan 8.230 nan 0.000 0.438 72 V N -1.731 117.975 119.914 -0.346 0.000 2.823 72 V HA 1.086 5.206 4.120 0.000 0.000 0.312 72 V C -0.130 175.571 176.094 -0.654 0.000 1.072 72 V CA -0.304 61.615 62.300 -0.635 0.000 0.937 72 V CB 1.168 32.140 31.823 -1.418 0.000 1.013 72 V HN 0.856 nan 8.190 nan 0.000 0.430 73 G N 0.828 109.444 108.800 -0.306 0.000 2.721 73 G HA2 0.678 4.638 3.960 0.000 0.000 0.296 73 G HA3 0.678 4.638 3.960 0.000 0.000 0.296 73 G C -1.384 173.599 174.900 0.139 0.000 1.383 73 G CA -0.175 44.771 45.100 -0.258 0.000 0.788 73 G HN 1.113 nan 8.290 nan 0.000 0.500 74 S N -1.574 114.143 115.700 0.028 0.000 2.536 74 S HA 0.540 5.010 4.470 0.000 0.000 0.298 74 S C 1.315 175.904 174.600 -0.018 0.000 1.083 74 S CA 0.357 58.599 58.200 0.071 0.000 0.995 74 S CB 1.677 64.919 63.200 0.071 0.000 1.058 74 S HN 1.342 nan 8.310 nan 0.000 0.488 75 S N 2.773 118.481 115.700 0.012 0.000 2.496 75 S HA 0.271 4.741 4.470 0.000 0.000 0.224 75 S C 0.823 175.424 174.600 0.000 0.000 0.996 75 S CA 0.207 58.413 58.200 0.010 0.000 0.927 75 S CB -0.354 62.864 63.200 0.030 0.000 0.774 75 S HN 0.995 nan 8.310 nan 0.000 0.524 76 A N 1.119 123.935 122.820 -0.006 0.000 2.409 76 A HA 0.578 4.898 4.320 0.000 0.000 0.262 76 A C 1.377 178.950 177.584 -0.018 0.000 1.113 76 A CA 0.007 52.037 52.037 -0.012 0.000 0.790 76 A CB -0.871 18.118 19.000 -0.018 0.000 1.046 76 A HN 1.476 nan 8.150 nan 0.000 0.496 77 G N 1.683 110.474 108.800 -0.015 0.000 2.198 77 G HA2 0.210 4.170 3.960 0.000 0.000 0.260 77 G HA3 0.210 4.170 3.960 0.000 0.000 0.260 77 G C 1.597 176.486 174.900 -0.018 0.000 1.025 77 G CA 0.813 45.904 45.100 -0.016 0.000 0.769 77 G HN 3.053 nan 8.290 nan 0.000 0.507 78 G N -1.195 107.596 108.800 -0.014 0.000 2.752 78 G HA2 0.411 4.371 3.960 0.000 0.000 0.234 78 G HA3 0.411 4.371 3.960 0.000 0.000 0.234 78 G C 0.123 174.999 174.900 -0.041 0.000 1.367 78 G CA 0.926 46.019 45.100 -0.013 0.000 0.879 78 G HN 2.457 nan 8.290 nan 0.000 0.563 79 A N -0.451 122.347 122.820 -0.036 0.000 2.476 79 A HA 0.889 5.210 4.320 0.000 0.000 0.280 79 A C 0.458 178.039 177.584 -0.005 0.000 1.081 79 A CA 0.899 52.870 52.037 -0.110 0.000 0.753 79 A CB 1.015 19.917 19.000 -0.164 0.000 1.248 79 A HN 2.380 nan 8.150 nan 0.000 0.424 80 G N 0.059 108.844 108.800 -0.026 0.000 2.535 80 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 80 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 80 G C 0.428 175.407 174.900 0.132 0.000 1.237 80 G CA -0.297 44.832 45.100 0.048 0.000 0.986 80 G HN 0.580 nan 8.290 nan 0.000 0.494 81 E N -0.056 120.210 120.200 0.110 0.000 2.038 81 E HA -0.123 4.227 4.350 0.000 0.000 0.195 81 E C 2.149 178.817 176.600 0.113 0.000 1.000 81 E CA 0.973 57.444 56.400 0.119 0.000 0.803 81 E CB -0.058 29.677 29.700 0.059 0.000 0.750 81 E HN 0.440 nan 8.360 nan 0.000 0.448 82 Q N 0.661 120.498 119.800 0.061 0.000 2.387 82 Q HA -0.046 4.294 4.340 0.000 0.000 0.211 82 Q C 0.633 176.647 176.000 0.023 0.000 0.952 82 Q CA 0.424 56.251 55.803 0.040 0.000 0.957 82 Q CB 0.220 28.972 28.738 0.023 0.000 1.002 82 Q HN 0.214 nan 8.270 nan 0.000 0.502 83 D N -1.018 119.389 120.400 0.011 0.000 2.380 83 D HA -0.007 4.633 4.640 0.000 0.000 0.212 83 D C -0.381 175.798 176.300 -0.202 0.000 1.021 83 D CA 0.141 54.080 54.000 -0.102 0.000 0.884 83 D CB 0.443 41.130 40.800 -0.189 0.000 1.001 83 D HN 0.128 nan 8.370 nan 0.000 0.506 84 Y N 1.588 121.855 120.300 -0.055 0.000 2.402 84 Y HA 0.252 4.802 4.550 0.000 0.000 0.333 84 Y C 0.761 176.569 175.900 -0.153 0.000 1.076 84 Y CA -0.318 57.703 58.100 -0.132 0.000 1.299 84 Y CB 0.737 39.116 38.460 -0.135 0.000 1.197 84 Y HN -0.238 nan 8.280 nan 0.000 0.517 85 E N 1.603 121.707 120.200 -0.159 0.000 2.313 85 E HA 0.364 4.714 4.350 0.000 0.000 0.272 85 E C -1.175 175.325 176.600 -0.167 0.000 1.038 85 E CA -0.499 55.803 56.400 -0.164 0.000 0.863 85 E CB 0.887 30.424 29.700 -0.272 0.000 1.060 85 E HN 0.385 nan 8.360 nan 0.000 0.402 86 V N 5.780 125.638 119.914 -0.093 0.000 2.488 86 V HA 0.029 4.149 4.120 0.000 0.000 0.277 86 V C 0.755 176.791 176.094 -0.097 0.000 1.046 86 V CA 0.045 62.292 62.300 -0.088 0.000 0.986 86 V CB 1.038 32.830 31.823 -0.051 0.000 0.989 86 V HN 0.723 nan 8.190 nan 0.000 0.475 87 L N 5.502 126.657 121.223 -0.114 0.000 2.262 87 L HA 0.432 4.772 4.340 0.000 0.000 0.197 87 L C 0.578 177.423 176.870 -0.041 0.000 1.073 87 L CA 1.192 55.988 54.840 -0.073 0.000 0.800 87 L CB 0.277 42.281 42.059 -0.091 0.000 0.987 87 L HN 0.539 nan 8.230 nan 0.000 0.470 88 L N 0.502 121.684 121.223 -0.068 0.000 2.294 88 L HA 0.451 4.791 4.340 0.000 0.000 0.283 88 L C -0.374 176.429 176.870 -0.112 0.000 1.015 88 L CA -0.419 54.347 54.840 -0.122 0.000 0.831 88 L CB 1.151 43.066 42.059 -0.239 0.000 1.217 88 L HN -0.092 nan 8.230 nan 0.000 0.420 89 V N 5.036 124.902 119.914 -0.080 0.000 2.999 89 V HA 0.065 4.185 4.120 0.000 0.000 0.307 89 V C 0.674 176.741 176.094 -0.045 0.000 1.084 89 V CA 0.060 62.329 62.300 -0.052 0.000 1.155 89 V CB 0.947 32.754 31.823 -0.026 0.000 0.975 89 V HN 0.952 nan 8.190 nan 0.000 0.490 90 T N 5.886 120.426 114.554 -0.023 0.000 2.709 90 T HA 0.005 4.355 4.350 0.000 0.000 0.269 90 T C 0.090 174.861 174.700 0.118 0.000 1.008 90 T CA 0.551 62.668 62.100 0.029 0.000 1.194 90 T CB -0.312 68.520 68.868 -0.060 0.000 0.986 90 T HN 0.839 nan 8.240 nan 0.000 0.508 91 S N 2.734 118.556 115.700 0.203 0.000 2.503 91 S HA 0.502 4.972 4.470 0.000 0.000 0.301 91 S C 0.166 175.018 174.600 0.420 0.000 1.087 91 S CA -0.819 57.530 58.200 0.249 0.000 1.042 91 S CB 1.918 65.186 63.200 0.113 0.000 1.043 91 S HN 0.636 nan 8.310 nan 0.000 0.489 92 S N 0.592 116.440 115.700 0.246 0.000 2.565 92 S HA 0.544 5.014 4.470 0.000 0.000 0.274 92 S C -0.392 174.163 174.600 -0.074 0.000 1.309 92 S CA -0.403 57.854 58.200 0.094 0.000 1.043 92 S CB -0.013 63.193 63.200 0.010 0.000 0.939 92 S HN 0.644 nan 8.310 nan 0.000 0.504 93 F N 2.108 121.991 119.950 -0.112 0.000 2.831 93 F HA 0.488 5.015 4.527 -0.000 0.000 0.334 93 F C 0.339 176.071 175.800 -0.114 0.000 1.071 93 F CA -0.244 57.715 58.000 -0.067 0.000 1.172 93 F CB 0.690 39.666 39.000 -0.039 0.000 1.054 93 F HN 0.372 nan 8.300 nan 0.000 0.572 94 M N 0.335 119.912 119.600 -0.039 0.000 2.365 94 M HA 0.286 4.766 4.480 0.000 0.000 0.288 94 M C -0.579 175.605 176.300 -0.193 0.000 1.152 94 M CA -0.542 54.703 55.300 -0.092 0.000 0.948 94 M CB 1.694 34.253 32.600 -0.069 0.000 1.729 94 M HN -0.012 nan 8.290 nan 0.000 0.487 95 S N 3.173 118.761 115.700 -0.187 0.000 2.645 95 S HA 0.564 5.034 4.470 0.000 0.000 0.266 95 S C -2.394 171.968 174.600 -0.396 0.000 1.258 95 S CA -0.952 57.082 58.200 -0.276 0.000 0.990 95 S CB 0.796 63.876 63.200 -0.201 0.000 0.967 95 S HN 0.539 nan 8.310 nan 0.000 0.556 96 P HA -0.060 nan 4.420 nan 0.000 0.215 96 P C 1.535 178.665 177.300 -0.283 0.000 1.157 96 P CA 1.558 64.198 63.100 -0.768 0.000 0.868 96 P CB -0.219 31.003 31.700 -0.798 0.000 0.788 97 S N -0.074 115.498 115.700 -0.214 0.000 2.356 97 S HA -0.186 4.284 4.470 0.000 0.000 0.223 97 S C 1.826 176.372 174.600 -0.091 0.000 1.032 97 S CA 1.344 59.473 58.200 -0.119 0.000 1.005 97 S CB -1.011 62.128 63.200 -0.101 0.000 0.867 97 S HN 0.339 nan 8.310 nan 0.000 0.449 98 E N 1.458 121.597 120.200 -0.102 0.000 2.051 98 E HA -0.073 4.277 4.350 0.000 0.000 0.192 98 E C 2.335 178.901 176.600 -0.057 0.000 0.991 98 E CA 1.266 57.623 56.400 -0.072 0.000 0.799 98 E CB -0.233 29.421 29.700 -0.076 0.000 0.748 98 E HN 0.350 nan 8.360 nan 0.000 0.449 99 S N 0.687 116.346 115.700 -0.067 0.000 2.370 99 S HA -0.174 4.296 4.470 0.000 0.000 0.226 99 S C 1.868 176.464 174.600 -0.006 0.000 1.033 99 S CA 1.083 59.269 58.200 -0.023 0.000 1.011 99 S CB -0.175 63.057 63.200 0.054 0.000 0.852 99 S HN 0.210 nan 8.310 nan 0.000 0.457 100 R N 0.947 121.441 120.500 -0.009 0.000 2.092 100 R HA -0.048 4.292 4.340 0.000 0.000 0.231 100 R C 2.575 178.869 176.300 -0.009 0.000 1.119 100 R CA 1.646 57.745 56.100 -0.001 0.000 0.970 100 R CB -0.299 29.997 30.300 -0.006 0.000 0.864 100 R HN 0.548 nan 8.270 nan 0.000 0.440 101 S N -1.625 114.063 115.700 -0.020 0.000 2.503 101 S HA 0.141 4.612 4.470 0.000 0.000 0.215 101 S C 1.302 175.893 174.600 -0.015 0.000 1.003 101 S CA 0.349 58.539 58.200 -0.017 0.000 0.910 101 S CB 1.044 64.230 63.200 -0.023 0.000 0.790 101 S HN 0.467 nan 8.310 nan 0.000 0.514 102 G N 1.091 109.881 108.800 -0.018 0.000 2.137 102 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 102 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 102 G C -0.039 174.850 174.900 -0.017 0.000 1.002 102 G CA 0.074 45.164 45.100 -0.015 0.000 0.702 102 G HN 0.661 nan 8.290 nan 0.000 0.515 103 S N 0.149 115.835 115.700 -0.022 0.000 2.545 103 S HA 0.493 4.963 4.470 0.000 0.000 0.275 103 S C 0.677 175.264 174.600 -0.020 0.000 1.299 103 S CA 0.110 58.297 58.200 -0.021 0.000 1.048 103 S CB 0.854 64.038 63.200 -0.027 0.000 0.938 103 S HN 0.698 nan 8.310 nan 0.000 0.496 104 N N 1.247 119.940 118.700 -0.012 0.000 2.696 104 N HA -0.115 4.625 4.740 0.000 0.000 0.256 104 N C -2.617 172.895 175.510 0.004 0.000 1.031 104 N CA 0.314 53.362 53.050 -0.004 0.000 0.730 104 N CB -0.861 37.619 38.487 -0.011 0.000 0.894 104 N HN 0.417 nan 8.380 nan 0.000 0.544 105 P HA 0.045 nan 4.420 nan 0.000 0.240 105 P C -0.090 177.220 177.300 0.017 0.000 1.190 105 P CA 0.881 63.983 63.100 0.003 0.000 0.781 105 P CB 0.344 32.040 31.700 -0.007 0.000 0.931 106 N N -0.928 117.790 118.700 0.030 0.000 2.214 106 N HA 0.086 4.827 4.740 0.000 0.000 0.214 106 N C 0.437 175.991 175.510 0.073 0.000 1.132 106 N CA -0.434 52.642 53.050 0.044 0.000 0.856 106 N CB 0.070 38.583 38.487 0.044 0.000 1.020 106 N HN -0.056 nan 8.380 nan 0.000 0.509 107 R N 1.994 122.547 120.500 0.089 0.000 2.504 107 R HA 0.018 4.358 4.340 0.000 0.000 0.291 107 R C -0.483 175.922 176.300 0.174 0.000 0.974 107 R CA 0.189 56.356 56.100 0.111 0.000 1.077 107 R CB 0.306 30.669 30.300 0.104 0.000 0.926 107 R HN -0.056 nan 8.270 nan 0.000 0.407 108 V N 5.459 125.448 119.914 0.124 0.000 2.435 108 V HA 0.544 4.664 4.120 0.000 0.000 0.290 108 V C -0.709 175.423 176.094 0.064 0.000 1.030 108 V CA -0.621 61.756 62.300 0.129 0.000 0.881 108 V CB 1.440 33.364 31.823 0.169 0.000 0.983 108 V HN 0.845 nan 8.190 nan 0.000 0.445 109 R N 5.992 126.540 120.500 0.080 0.000 2.621 109 R HA 0.552 4.892 4.340 0.000 0.000 0.292 109 R C -0.896 175.193 176.300 -0.351 0.000 0.969 109 R CA -0.742 55.216 56.100 -0.237 0.000 0.887 109 R CB 2.378 32.365 30.300 -0.521 0.000 1.180 109 R HN 0.792 nan 8.270 nan 0.000 0.450 110 M N 3.155 122.459 119.600 -0.493 0.000 2.336 110 M HA 0.457 4.937 4.480 0.000 0.000 0.342 110 M C -1.544 174.392 176.300 -0.607 0.000 1.128 110 M CA -0.492 54.612 55.300 -0.327 0.000 1.016 110 M CB 0.978 33.502 32.600 -0.126 0.000 1.665 110 M HN 0.531 nan 8.290 nan 0.000 0.445 111 F N 2.794 122.776 119.950 0.053 0.000 2.513 111 F HA 0.476 5.003 4.527 -0.000 0.000 0.358 111 F C 0.743 176.565 175.800 0.036 0.000 1.118 111 F CA -0.732 57.291 58.000 0.039 0.000 1.037 111 F CB 1.144 40.177 39.000 0.055 0.000 1.276 111 F HN 0.628 nan 8.300 nan 0.000 0.446 112 G N 2.366 111.234 108.800 0.113 0.000 2.588 112 G HA2 0.288 4.248 3.960 0.000 0.000 0.278 112 G HA3 0.288 4.248 3.960 0.000 0.000 0.278 112 G C -1.805 173.086 174.900 -0.015 0.000 1.307 112 G CA -1.224 43.892 45.100 0.026 0.000 1.016 112 G HN 0.340 nan 8.290 nan 0.000 0.503 113 P HA -0.068 nan 4.420 nan 0.000 0.219 113 P C 1.280 178.560 177.300 -0.033 0.000 1.146 113 P CA 1.484 64.487 63.100 -0.161 0.000 0.808 113 P CB 0.113 31.642 31.700 -0.285 0.000 0.779 114 D N -0.363 120.032 120.400 -0.009 0.000 2.277 114 D HA -0.106 4.534 4.640 0.000 0.000 0.208 114 D C 1.249 177.578 176.300 0.048 0.000 0.962 114 D CA 0.876 54.889 54.000 0.021 0.000 0.865 114 D CB -0.404 40.407 40.800 0.018 0.000 0.939 114 D HN 0.218 nan 8.370 nan 0.000 0.510 115 K N 0.037 120.485 120.400 0.080 0.000 2.367 115 K HA 0.233 4.553 4.320 0.000 0.000 0.194 115 K C 0.768 177.433 176.600 0.109 0.000 1.027 115 K CA -0.086 56.279 56.287 0.130 0.000 1.075 115 K CB 0.949 33.596 32.500 0.246 0.000 0.845 115 K HN 0.163 nan 8.250 nan 0.000 0.529 116 L N 1.710 122.982 121.223 0.082 0.000 2.399 116 L HA 0.230 4.570 4.340 0.000 0.000 0.265 116 L C 0.458 177.354 176.870 0.044 0.000 1.089 116 L CA -1.087 53.785 54.840 0.054 0.000 0.802 116 L CB 1.127 43.227 42.059 0.068 0.000 1.180 116 L HN -0.164 nan 8.230 nan 0.000 0.454 117 V N 0.424 120.358 119.914 0.033 0.000 2.521 117 V HA 0.156 4.276 4.120 0.000 0.000 0.286 117 V C 1.051 177.180 176.094 0.059 0.000 1.034 117 V CA -0.048 62.275 62.300 0.038 0.000 1.045 117 V CB 0.724 32.562 31.823 0.025 0.000 0.974 117 V HN 0.774 nan 8.190 nan 0.000 0.480 118 R N 3.458 123.993 120.500 0.058 0.000 2.240 118 R HA 0.217 4.557 4.340 0.000 0.000 0.203 118 R C 2.239 178.591 176.300 0.086 0.000 1.011 118 R CA 1.132 57.273 56.100 0.069 0.000 1.007 118 R CB -0.135 30.197 30.300 0.053 0.000 0.911 118 R HN 0.973 nan 8.270 nan 0.000 0.468 119 A N 0.848 123.718 122.820 0.084 0.000 1.855 119 A HA -0.102 4.218 4.320 0.000 0.000 0.215 119 A C 2.260 179.944 177.584 0.166 0.000 1.191 119 A CA 1.717 53.814 52.037 0.100 0.000 0.613 119 A CB -0.620 18.430 19.000 0.084 0.000 0.829 119 A HN 0.371 nan 8.150 nan 0.000 0.442 120 A N -0.398 122.533 122.820 0.185 0.000 1.929 120 A HA 0.293 4.613 4.320 0.000 0.000 0.216 120 A C 2.385 180.201 177.584 0.387 0.000 1.176 120 A CA 1.677 53.901 52.037 0.312 0.000 0.628 120 A CB -0.859 18.204 19.000 0.104 0.000 0.816 120 A HN 1.065 nan 8.150 nan 0.000 0.444 121 A N -0.696 122.260 122.820 0.227 0.000 2.172 121 A HA -0.014 4.307 4.320 0.000 0.000 0.216 121 A C 1.805 179.508 177.584 0.198 0.000 1.154 121 A CA 1.757 53.922 52.037 0.214 0.000 0.701 121 A CB -0.313 18.765 19.000 0.130 0.000 0.789 121 A HN 0.495 nan 8.150 nan 0.000 0.465 122 E N 0.271 120.571 120.200 0.168 0.000 2.158 122 E HA 0.011 4.361 4.350 0.000 0.000 0.191 122 E C 0.609 177.240 176.600 0.052 0.000 0.982 122 E CA 0.818 57.278 56.400 0.099 0.000 0.823 122 E CB 0.035 29.778 29.700 0.071 0.000 0.766 122 E HN 0.650 nan 8.360 nan 0.000 0.468 123 K N -0.116 120.311 120.400 0.045 0.000 2.148 123 K HA 0.426 4.746 4.320 0.000 0.000 0.239 123 K C -0.173 176.196 176.600 -0.386 0.000 1.018 123 K CA -0.651 55.494 56.287 -0.236 0.000 0.923 123 K CB 0.961 33.164 32.500 -0.493 0.000 1.117 123 K HN -0.127 nan 8.250 nan 0.000 0.477 124 R N 0.340 120.467 120.500 -0.622 0.000 2.474 124 R HA 0.408 4.748 4.340 0.000 0.000 0.295 124 R C -0.996 174.842 176.300 -0.771 0.000 0.980 124 R CA -0.623 55.196 56.100 -0.469 0.000 0.934 124 R CB 0.897 31.056 30.300 -0.235 0.000 1.101 124 R HN 0.537 nan 8.270 nan 0.000 0.469 125 W N 0.241 121.528 121.300 -0.023 0.000 3.047 125 W HA 0.244 4.904 4.660 0.000 0.000 0.341 125 W C 0.062 176.550 176.519 -0.051 0.000 1.225 125 W CA -0.595 56.725 57.345 -0.042 0.000 1.150 125 W CB 0.945 30.377 29.460 -0.047 0.000 1.470 125 W HN 0.629 nan 8.180 nan 0.000 0.578 126 D N -1.060 119.460 120.400 0.201 0.000 2.516 126 D HA 0.170 4.810 4.640 0.000 0.000 0.241 126 D C 0.218 176.544 176.300 0.042 0.000 1.246 126 D CA -0.120 53.929 54.000 0.081 0.000 0.808 126 D CB 0.309 41.138 40.800 0.048 0.000 1.147 126 D HN 0.049 nan 8.370 nan 0.000 0.527 127 R N 0.207 120.749 120.500 0.071 0.000 2.807 127 R HA 0.750 5.090 4.340 0.000 0.000 0.276 127 R C -1.218 175.071 176.300 -0.019 0.000 0.979 127 R CA -0.904 55.218 56.100 0.036 0.000 0.928 127 R CB 2.839 33.209 30.300 0.117 0.000 1.191 127 R HN -0.102 nan 8.270 nan 0.000 0.471 128 V N 2.121 121.979 119.914 -0.093 0.000 2.612 128 V HA 0.303 4.423 4.120 0.000 0.000 0.301 128 V C -0.551 175.427 176.094 -0.194 0.000 1.059 128 V CA -0.851 61.322 62.300 -0.211 0.000 0.886 128 V CB 2.335 33.866 31.823 -0.487 0.000 1.007 128 V HN 0.576 nan 8.190 nan 0.000 0.426 129 K N 5.315 125.576 120.400 -0.231 0.000 2.265 129 K HA 0.718 5.038 4.320 0.000 0.000 0.267 129 K C -1.207 175.293 176.600 -0.166 0.000 0.994 129 K CA -0.548 55.547 56.287 -0.321 0.000 0.860 129 K CB 1.179 33.274 32.500 -0.675 0.000 1.099 129 K HN 0.647 nan 8.250 nan 0.000 0.448 130 I N 4.683 125.193 120.570 -0.099 0.000 2.355 130 I HA 0.242 4.412 4.170 0.000 0.000 0.288 130 I C -0.726 175.428 176.117 0.061 0.000 0.999 130 I CA -1.140 60.167 61.300 0.013 0.000 1.163 130 I CB 1.841 39.897 38.000 0.094 0.000 1.316 130 I HN 0.209 nan 8.210 nan 0.000 0.454 131 V N 5.517 125.461 119.914 0.050 0.000 2.398 131 V HA 0.349 4.469 4.120 0.000 0.000 0.286 131 V C -0.247 175.915 176.094 0.114 0.000 1.026 131 V CA -0.483 61.867 62.300 0.083 0.000 0.868 131 V CB 1.457 33.292 31.823 0.020 0.000 0.982 131 V HN 0.809 nan 8.190 nan 0.000 0.443 132 C N 3.617 123.021 119.300 0.173 0.000 2.382 132 C HA 0.773 5.233 4.460 0.000 0.000 0.327 132 C C 0.590 175.735 174.990 0.258 0.000 1.250 132 C CA -0.436 58.698 59.018 0.193 0.000 1.707 132 C CB 1.067 28.927 27.740 0.201 0.000 2.272 132 C HN 0.880 nan 8.230 nan 0.000 0.506 133 S N 1.472 117.234 115.700 0.103 0.000 2.536 133 S HA 0.677 5.147 4.470 0.000 0.000 0.298 133 S C -0.808 173.520 174.600 -0.453 0.000 1.083 133 S CA -0.383 57.784 58.200 -0.055 0.000 0.995 133 S CB 1.691 64.932 63.200 0.067 0.000 1.058 133 S HN 0.730 nan 8.310 nan 0.000 0.488 134 Q N 1.845 121.212 119.800 -0.721 0.000 3.412 134 Q HA 0.398 4.738 4.340 0.000 0.000 0.219 134 Q C -2.650 173.074 176.000 -0.461 0.000 0.913 134 Q CA -1.553 53.804 55.803 -0.742 0.000 0.722 134 Q CB 1.102 29.044 28.738 -1.325 0.000 1.385 134 Q HN 0.248 nan 8.270 nan 0.000 0.461 135 P HA 0.060 nan 4.420 nan 0.000 0.235 135 P C -0.026 177.020 177.300 -0.423 0.000 1.177 135 P CA 0.590 63.416 63.100 -0.457 0.000 0.785 135 P CB 0.206 31.557 31.700 -0.582 0.000 0.885 136 Y N -1.009 119.251 120.300 -0.068 0.000 2.500 136 Y HA 0.318 4.868 4.550 -0.001 0.000 0.270 136 Y C 1.028 176.891 175.900 -0.061 0.000 1.134 136 Y CA -0.028 58.039 58.100 -0.055 0.000 1.293 136 Y CB 0.106 38.528 38.460 -0.063 0.000 1.063 136 Y HN -0.121 nan 8.280 nan 0.000 0.534 137 S N -0.214 115.494 115.700 0.012 0.000 2.603 137 S HA 0.427 4.898 4.470 0.000 0.000 0.274 137 S C -0.444 174.144 174.600 -0.019 0.000 1.168 137 S CA -0.825 57.377 58.200 0.003 0.000 0.963 137 S CB 1.073 64.277 63.200 0.007 0.000 1.078 137 S HN 0.231 nan 8.310 nan 0.000 0.477 138 K N 2.301 122.704 120.400 0.004 0.000 2.414 138 K HA 0.240 4.561 4.320 0.000 0.000 0.204 138 K C 0.073 176.691 176.600 0.031 0.000 1.026 138 K CA -0.204 56.096 56.287 0.021 0.000 1.108 138 K CB 0.373 32.882 32.500 0.015 0.000 0.855 138 K HN 0.497 nan 8.250 nan 0.000 0.517 139 D N 0.462 120.877 120.400 0.025 0.000 2.234 139 D HA -0.009 4.631 4.640 0.000 0.000 0.205 139 D C 0.147 176.464 176.300 0.028 0.000 0.962 139 D CA 0.823 54.836 54.000 0.022 0.000 0.855 139 D CB 0.401 41.210 40.800 0.015 0.000 0.951 139 D HN -0.054 nan 8.370 nan 0.000 0.500 140 S N -0.115 115.611 115.700 0.044 0.000 2.588 140 S HA 0.500 4.970 4.470 0.000 0.000 0.275 140 S C -2.694 171.955 174.600 0.082 0.000 1.130 140 S CA -1.216 57.010 58.200 0.045 0.000 0.855 140 S CB 2.587 65.805 63.200 0.030 0.000 1.116 140 S HN -0.185 nan 8.310 nan 0.000 0.472 141 P HA 0.444 nan 4.420 nan 0.000 0.271 141 P C -0.991 176.298 177.300 -0.017 0.000 1.218 141 P CA -0.197 62.874 63.100 -0.047 0.000 0.780 141 P CB 0.131 31.771 31.700 -0.100 0.000 0.901 142 F N -0.491 119.339 119.950 -0.200 0.000 2.664 142 F HA 0.921 5.449 4.527 0.001 0.000 0.317 142 F C 0.179 175.749 175.800 -0.384 0.000 1.108 142 F CA -0.590 57.267 58.000 -0.238 0.000 0.957 142 F CB 1.239 40.127 39.000 -0.186 0.000 1.365 142 F HN 0.576 nan 8.300 nan 0.000 0.475 143 G N 0.519 109.158 108.800 -0.268 0.000 2.485 143 G HA2 0.427 4.387 3.960 0.000 0.000 0.182 143 G HA3 0.427 4.387 3.960 0.000 0.000 0.182 143 G C -2.289 172.443 174.900 -0.280 0.000 1.172 143 G CA -0.845 43.911 45.100 -0.573 0.000 0.996 143 G HN 0.794 nan 8.290 nan 0.000 0.496 144 L N 0.372 121.466 121.223 -0.213 0.000 2.341 144 L HA 0.586 4.927 4.340 0.000 0.000 0.267 144 L C 1.367 178.240 176.870 0.004 0.000 1.009 144 L CA -0.612 54.184 54.840 -0.074 0.000 0.819 144 L CB 2.150 44.234 42.059 0.042 0.000 1.323 144 L HN 0.611 nan 8.230 nan 0.000 0.425 145 S N 1.147 116.843 115.700 -0.008 0.000 2.404 145 S HA 0.201 4.671 4.470 0.000 0.000 0.223 145 S C -0.074 174.695 174.600 0.282 0.000 1.040 145 S CA 0.460 58.740 58.200 0.133 0.000 0.957 145 S CB 0.255 63.563 63.200 0.181 0.000 0.826 145 S HN 0.469 nan 8.310 nan 0.000 0.491 146 F N -1.419 118.576 119.950 0.076 0.000 2.817 146 F HA 0.780 5.307 4.527 0.000 0.000 0.317 146 F C -1.341 174.477 175.800 0.030 0.000 1.168 146 F CA -1.216 56.823 58.000 0.065 0.000 0.911 146 F CB 1.545 40.582 39.000 0.062 0.000 1.337 146 F HN -0.190 nan 8.300 nan 0.000 0.464 147 V N 1.535 121.567 119.914 0.198 0.000 2.817 147 V HA 0.621 4.741 4.120 0.000 0.000 0.303 147 V C -1.537 174.535 176.094 -0.037 0.000 1.151 147 V CA -0.529 61.736 62.300 -0.058 0.000 0.929 147 V CB 2.273 34.019 31.823 -0.127 0.000 1.030 147 V HN 0.922 nan 8.190 nan 0.000 0.427 148 R N 5.115 125.495 120.500 -0.201 0.000 2.476 148 R HA 0.593 4.933 4.340 0.000 0.000 0.305 148 R C -1.736 174.214 176.300 -0.583 0.000 0.965 148 R CA -0.372 55.580 56.100 -0.246 0.000 0.867 148 R CB 1.966 32.259 30.300 -0.012 0.000 1.176 148 R HN 0.599 nan 8.270 nan 0.000 0.447 149 F N 2.254 122.091 119.950 -0.190 0.000 2.458 149 F HA 0.450 4.977 4.527 -0.000 0.000 0.330 149 F C 0.720 176.323 175.800 -0.329 0.000 1.082 149 F CA -0.516 57.400 58.000 -0.140 0.000 0.995 149 F CB 1.337 40.328 39.000 -0.014 0.000 1.170 149 F HN 0.235 nan 8.300 nan 0.000 0.478 150 H N 0.002 119.256 119.070 0.306 0.000 2.717 150 H HA 0.386 4.942 4.556 -0.000 0.000 0.366 150 H C -0.660 174.809 175.328 0.234 0.000 1.132 150 H CA -0.862 55.321 56.048 0.224 0.000 1.180 150 H CB 2.106 31.985 29.762 0.195 0.000 1.678 150 H HN 0.635 nan 8.280 nan 0.000 0.537 151 S N 2.369 118.233 115.700 0.272 0.000 2.669 151 S HA 0.391 4.861 4.470 0.000 0.000 0.270 151 S C -2.653 172.027 174.600 0.133 0.000 1.225 151 S CA -1.523 56.798 58.200 0.202 0.000 0.991 151 S CB 1.218 64.495 63.200 0.129 0.000 0.987 151 S HN 0.296 nan 8.310 nan 0.000 0.552 152 P HA 0.285 nan 4.420 nan 0.000 0.267 152 P C -2.252 174.967 177.300 -0.136 0.000 1.200 152 P CA -0.687 62.349 63.100 -0.108 0.000 0.772 152 P CB -0.515 31.213 31.700 0.045 0.000 0.855 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 153 P CB 0.000 31.597 31.700 -0.172 0.000 0.726