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 2iuo_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.828 125.402 120.570 0.007 0.000 2.775 2 I HA 0.138 4.311 4.170 0.004 0.000 0.290 2 I C -0.573 175.548 176.117 0.008 0.000 1.203 2 I CA 0.653 61.959 61.300 0.009 0.000 1.433 2 I CB 0.272 38.278 38.000 0.010 0.000 1.354 2 I HN 0.591 nan 8.210 nan 0.000 0.579 3 Q N 6.081 125.886 119.800 0.009 0.000 2.394 3 Q HA 0.513 4.856 4.340 0.004 0.000 0.273 3 Q C -1.088 174.915 176.000 0.006 0.000 1.089 3 Q CA -0.765 55.042 55.803 0.006 0.000 0.812 3 Q CB 2.141 30.883 28.738 0.006 0.000 1.353 3 Q HN 0.740 nan 8.270 nan 0.000 0.438 4 S N 0.765 116.467 115.700 0.003 0.000 2.569 4 S HA 0.601 5.073 4.470 0.004 0.000 0.280 4 S C -0.615 173.984 174.600 -0.001 0.000 1.111 4 S CA -0.885 57.316 58.200 0.001 0.000 0.887 4 S CB 2.348 65.549 63.200 0.001 0.000 1.095 4 S HN 0.365 nan 8.310 nan 0.000 0.476 5 Q N 1.026 120.824 119.800 -0.003 0.000 2.214 5 Q HA 0.495 4.837 4.340 0.004 0.000 0.251 5 Q C 0.650 176.646 176.000 -0.006 0.000 0.936 5 Q CA -0.494 55.306 55.803 -0.005 0.000 0.894 5 Q CB 1.739 30.473 28.738 -0.007 0.000 1.252 5 Q HN 0.933 nan 8.270 nan 0.000 0.448 6 I N -2.089 118.477 120.570 -0.006 0.000 4.327 6 I HA 0.333 4.505 4.170 0.004 0.000 0.331 6 I C 0.107 176.220 176.117 -0.008 0.000 1.348 6 I CA -0.220 61.076 61.300 -0.007 0.000 1.152 6 I CB 0.661 38.657 38.000 -0.006 0.000 1.151 6 I HN 0.251 nan 8.210 nan 0.000 0.410 7 N N 2.191 120.886 118.700 -0.008 0.000 2.483 7 N HA 0.268 5.010 4.740 0.004 0.000 0.267 7 N C 0.961 176.465 175.510 -0.009 0.000 0.998 7 N CA -0.831 52.214 53.050 -0.008 0.000 0.918 7 N CB 1.393 39.877 38.487 -0.006 0.000 1.215 7 N HN 0.277 nan 8.380 nan 0.000 0.500 8 R N 2.783 123.276 120.500 -0.011 0.000 2.200 8 R HA -0.068 4.274 4.340 0.004 0.000 0.234 8 R C 0.171 176.464 176.300 -0.011 0.000 1.127 8 R CA 1.008 57.100 56.100 -0.014 0.000 0.989 8 R CB -0.322 29.968 30.300 -0.016 0.000 0.869 8 R HN 0.389 nan 8.270 nan 0.000 0.459 9 N N 1.097 119.791 118.700 -0.009 0.000 2.381 9 N HA -0.065 4.677 4.740 0.004 0.000 0.182 9 N C 1.641 177.148 175.510 -0.005 0.000 1.025 9 N CA 0.854 53.900 53.050 -0.007 0.000 0.888 9 N CB -0.058 38.426 38.487 -0.005 0.000 0.965 9 N HN 0.237 nan 8.380 nan 0.000 0.438 10 I N 1.256 121.822 120.570 -0.006 0.000 2.142 10 I HA -0.195 3.977 4.170 0.004 0.000 0.240 10 I C 2.170 178.284 176.117 -0.005 0.000 1.078 10 I CA 1.178 62.475 61.300 -0.004 0.000 1.343 10 I CB -0.720 37.277 38.000 -0.004 0.000 1.046 10 I HN 0.097 nan 8.210 nan 0.000 0.405 11 R N 0.489 120.984 120.500 -0.008 0.000 2.115 11 R HA -0.005 4.337 4.340 0.004 0.000 0.226 11 R C 2.287 178.582 176.300 -0.009 0.000 1.100 11 R CA 0.750 56.844 56.100 -0.010 0.000 0.980 11 R CB -0.591 29.699 30.300 -0.017 0.000 0.875 11 R HN 0.408 nan 8.270 nan 0.000 0.445 12 L N 0.572 121.789 121.223 -0.009 0.000 2.093 12 L HA -0.162 4.180 4.340 0.004 0.000 0.208 12 L C 1.740 178.610 176.870 -0.000 0.000 1.085 12 L CA 1.132 55.968 54.840 -0.006 0.000 0.755 12 L CB -0.443 41.611 42.059 -0.008 0.000 0.904 12 L HN 0.040 nan 8.230 nan 0.000 0.435 13 D N 0.164 120.564 120.400 -0.000 0.000 2.117 13 D HA -0.190 4.452 4.640 0.004 0.000 0.197 13 D C 2.040 178.342 176.300 0.005 0.000 0.987 13 D CA 1.037 55.039 54.000 0.002 0.000 0.829 13 D CB -0.161 40.639 40.800 0.001 0.000 0.961 13 D HN 0.113 nan 8.370 nan 0.000 0.460 14 L N 1.042 122.267 121.223 0.003 0.000 2.012 14 L HA -0.100 4.242 4.340 0.004 0.000 0.210 14 L C 2.113 178.990 176.870 0.011 0.000 1.073 14 L CA 1.913 56.757 54.840 0.006 0.000 0.748 14 L CB -0.957 41.104 42.059 0.004 0.000 0.891 14 L HN -0.011 nan 8.230 nan 0.000 0.431 15 A N -0.661 122.166 122.820 0.011 0.000 1.917 15 A HA -0.255 4.067 4.320 0.004 0.000 0.219 15 A C 1.988 179.591 177.584 0.031 0.000 1.182 15 A CA 2.071 54.122 52.037 0.023 0.000 0.633 15 A CB -0.910 18.099 19.000 0.014 0.000 0.819 15 A HN 0.590 nan 8.150 nan 0.000 0.448 16 D N -0.052 120.361 120.400 0.021 0.000 2.144 16 D HA -0.011 4.631 4.640 0.004 0.000 0.200 16 D C 2.216 178.527 176.300 0.018 0.000 0.978 16 D CA 1.389 55.401 54.000 0.021 0.000 0.833 16 D CB -0.453 40.356 40.800 0.015 0.000 0.961 16 D HN 0.452 nan 8.370 nan 0.000 0.470 17 A N 0.929 123.757 122.820 0.013 0.000 1.902 17 A HA -0.126 4.197 4.320 0.004 0.000 0.217 17 A C 2.371 179.961 177.584 0.009 0.000 1.181 17 A CA 0.796 52.839 52.037 0.009 0.000 0.623 17 A CB -0.726 18.278 19.000 0.007 0.000 0.818 17 A HN 0.161 nan 8.150 nan 0.000 0.443 18 I N -0.261 120.319 120.570 0.016 0.000 2.163 18 I HA -0.291 3.882 4.170 0.004 0.000 0.243 18 I C 2.348 178.472 176.117 0.012 0.000 1.085 18 I CA 1.304 62.616 61.300 0.019 0.000 1.347 18 I CB -0.302 37.721 38.000 0.038 0.000 1.044 18 I HN 0.299 nan 8.210 nan 0.000 0.408 19 L N -0.385 120.855 121.223 0.028 0.000 2.141 19 L HA -0.192 4.150 4.340 0.004 0.000 0.209 19 L C 2.492 179.358 176.870 -0.007 0.000 1.094 19 L CA 0.680 55.532 54.840 0.020 0.000 0.763 19 L CB -0.436 41.657 42.059 0.057 0.000 0.908 19 L HN 0.293 nan 8.230 nan 0.000 0.437 20 L N -0.827 120.395 121.223 -0.001 0.000 2.056 20 L HA -0.165 4.177 4.340 0.004 0.000 0.207 20 L C 2.708 179.567 176.870 -0.017 0.000 1.078 20 L CA 1.819 56.655 54.840 -0.007 0.000 0.749 20 L CB -0.561 41.496 42.059 -0.002 0.000 0.901 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 S N -0.490 115.200 115.700 -0.017 0.000 2.353 21 S HA -0.314 4.158 4.470 0.004 0.000 0.222 21 S C 2.233 176.808 174.600 -0.040 0.000 1.035 21 S CA 1.941 60.128 58.200 -0.023 0.000 1.025 21 S CB -0.419 62.771 63.200 -0.017 0.000 0.902 21 S HN 0.549 nan 8.310 nan 0.000 0.440 22 K N 0.442 120.806 120.400 -0.059 0.000 2.063 22 K HA -0.104 4.218 4.320 0.004 0.000 0.208 22 K C 2.116 178.655 176.600 -0.101 0.000 1.048 22 K CA 1.374 57.597 56.287 -0.107 0.000 0.928 22 K CB -0.521 31.873 32.500 -0.178 0.000 0.713 22 K HN 0.419 nan 8.250 nan 0.000 0.442 23 A N 1.234 124.010 122.820 -0.075 0.000 1.898 23 A HA -0.134 4.188 4.320 0.004 0.000 0.216 23 A C 1.865 179.423 177.584 -0.042 0.000 1.181 23 A CA 1.540 53.543 52.037 -0.057 0.000 0.620 23 A CB -0.312 18.666 19.000 -0.036 0.000 0.819 23 A HN 0.317 nan 8.150 nan 0.000 0.442 24 K N -0.043 120.337 120.400 -0.034 0.000 2.152 24 K HA -0.128 4.194 4.320 0.004 0.000 0.206 24 K C 1.569 178.152 176.600 -0.029 0.000 1.048 24 K CA 1.640 57.911 56.287 -0.026 0.000 0.933 24 K CB -0.115 32.373 32.500 -0.020 0.000 0.721 24 K HN 0.423 nan 8.250 nan 0.000 0.447 25 K N 0.314 120.692 120.400 -0.038 0.000 2.393 25 K HA -0.033 4.290 4.320 0.004 0.000 0.193 25 K C -0.176 176.397 176.600 -0.045 0.000 1.026 25 K CA 0.283 56.548 56.287 -0.038 0.000 1.064 25 K CB 0.332 32.807 32.500 -0.041 0.000 0.833 25 K HN 0.011 nan 8.250 nan 0.000 0.521 26 D N 0.803 121.171 120.400 -0.054 0.000 2.772 26 D HA -0.158 4.484 4.640 0.004 0.000 0.233 26 D C -1.074 175.183 176.300 -0.072 0.000 1.143 26 D CA 0.355 54.322 54.000 -0.056 0.000 0.700 26 D CB -0.791 39.987 40.800 -0.037 0.000 1.076 26 D HN -0.049 nan 8.370 nan 0.000 0.430 27 L N 0.464 121.626 121.223 -0.102 0.000 2.399 27 L HA 0.488 4.830 4.340 0.004 0.000 0.266 27 L C 1.021 177.781 176.870 -0.183 0.000 1.114 27 L CA -0.285 54.482 54.840 -0.122 0.000 0.804 27 L CB 1.361 43.343 42.059 -0.129 0.000 1.146 27 L HN 0.254 nan 8.230 nan 0.000 0.451 28 S N 0.667 116.278 115.700 -0.148 0.000 2.608 28 S HA 0.402 4.875 4.470 0.004 0.000 0.291 28 S C 1.137 175.621 174.600 -0.192 0.000 1.146 28 S CA -0.556 57.545 58.200 -0.165 0.000 1.043 28 S CB 0.428 63.606 63.200 -0.037 0.000 1.037 28 S HN 0.393 nan 8.310 nan 0.000 0.520 29 F N 1.142 121.096 119.950 0.008 0.000 2.120 29 F HA -0.134 4.395 4.527 0.004 0.000 0.300 29 F C 2.839 178.646 175.800 0.012 0.000 1.095 29 F CA 1.611 59.615 58.000 0.008 0.000 1.249 29 F CB -0.752 38.251 39.000 0.006 0.000 0.995 29 F HN 0.786 nan 8.300 nan 0.000 0.480 30 A N -0.310 122.612 122.820 0.170 0.000 1.908 30 A HA -0.265 4.057 4.320 0.004 0.000 0.218 30 A C 2.137 179.761 177.584 0.067 0.000 1.181 30 A CA 1.992 54.091 52.037 0.103 0.000 0.627 30 A CB -0.858 18.187 19.000 0.075 0.000 0.818 30 A HN 0.475 nan 8.150 nan 0.000 0.445 31 E N -0.279 119.944 120.200 0.037 0.000 2.072 31 E HA -0.141 4.211 4.350 0.004 0.000 0.191 31 E C 1.870 178.484 176.600 0.023 0.000 0.985 31 E CA 1.120 57.530 56.400 0.017 0.000 0.801 31 E CB -0.226 29.469 29.700 -0.008 0.000 0.750 31 E HN 0.651 nan 8.360 nan 0.000 0.452 32 I N 0.995 121.580 120.570 0.025 0.000 2.264 32 I HA -0.263 3.909 4.170 0.004 0.000 0.248 32 I C 2.390 178.546 176.117 0.065 0.000 1.111 32 I CA 1.180 62.503 61.300 0.038 0.000 1.382 32 I CB -0.225 37.800 38.000 0.042 0.000 1.060 32 I HN 0.177 nan 8.210 nan 0.000 0.418 33 A N -0.942 121.929 122.820 0.087 0.000 2.167 33 A HA -0.071 4.251 4.320 0.004 0.000 0.214 33 A C 0.927 178.548 177.584 0.061 0.000 1.151 33 A CA 0.290 52.379 52.037 0.087 0.000 0.735 33 A CB -0.391 18.671 19.000 0.104 0.000 0.802 33 A HN 0.247 nan 8.150 nan 0.000 0.467 34 D N 0.011 120.440 120.400 0.048 0.000 2.450 34 D HA 0.322 4.964 4.640 0.004 0.000 0.247 34 D C 1.264 177.581 176.300 0.029 0.000 1.162 34 D CA 1.737 55.757 54.000 0.034 0.000 0.879 34 D CB 0.567 41.382 40.800 0.026 0.000 1.163 34 D HN 0.475 nan 8.370 nan 0.000 0.472 35 G N 2.611 111.425 108.800 0.024 0.000 2.176 35 G HA2 -0.332 3.630 3.960 0.004 0.000 0.253 35 G HA3 -0.332 3.630 3.960 0.004 0.000 0.253 35 G C 1.058 175.971 174.900 0.022 0.000 0.979 35 G CA 0.820 45.931 45.100 0.019 0.000 0.641 35 G HN 0.592 nan 8.290 nan 0.000 0.530 36 T N -2.245 112.328 114.554 0.031 0.000 3.067 36 T HA 0.412 4.764 4.350 0.004 0.000 0.257 36 T C 2.484 177.198 174.700 0.023 0.000 1.105 36 T CA 1.660 63.782 62.100 0.036 0.000 1.104 36 T CB 0.197 69.102 68.868 0.062 0.000 0.925 36 T HN 2.181 nan 8.240 nan 0.000 0.498 37 G N 1.145 109.954 108.800 0.014 0.000 2.148 37 G HA2 -0.192 3.771 3.960 0.004 0.000 0.254 37 G HA3 -0.192 3.771 3.960 0.004 0.000 0.254 37 G C -0.155 174.734 174.900 -0.017 0.000 0.981 37 G CA 0.380 45.478 45.100 -0.004 0.000 0.670 37 G HN 0.651 nan 8.290 nan 0.000 0.528 38 L N -0.175 121.055 121.223 0.010 0.000 2.370 38 L HA 0.814 5.156 4.340 0.004 0.000 0.266 38 L C 0.833 177.739 176.870 0.060 0.000 1.002 38 L CA -0.866 53.981 54.840 0.011 0.000 0.818 38 L CB 2.008 44.111 42.059 0.074 0.000 1.325 38 L HN 0.266 nan 8.230 nan 0.000 0.418 39 A N 0.980 123.834 122.820 0.057 0.000 2.498 39 A HA 0.120 4.442 4.320 0.004 0.000 0.239 39 A C 1.183 178.835 177.584 0.113 0.000 1.068 39 A CA 0.084 52.163 52.037 0.071 0.000 0.766 39 A CB 0.134 19.165 19.000 0.052 0.000 1.003 39 A HN 0.977 nan 8.150 nan 0.000 0.497 40 E N 2.441 122.686 120.200 0.075 0.000 2.118 40 E HA -0.189 4.163 4.350 0.004 0.000 0.195 40 E C 1.732 178.357 176.600 0.042 0.000 0.992 40 E CA 1.488 57.933 56.400 0.074 0.000 0.804 40 E CB -0.359 29.382 29.700 0.068 0.000 0.741 40 E HN 0.679 nan 8.360 nan 0.000 0.458 41 A N 0.710 123.546 122.820 0.027 0.000 1.969 41 A HA -0.101 4.221 4.320 0.004 0.000 0.218 41 A C 1.965 179.552 177.584 0.005 0.000 1.169 41 A CA 1.152 53.180 52.037 -0.016 0.000 0.635 41 A CB -0.757 18.235 19.000 -0.014 0.000 0.810 41 A HN 0.407 nan 8.150 nan 0.000 0.445 42 F N 0.529 120.460 119.950 -0.031 0.000 2.084 42 F HA -0.116 4.414 4.527 0.005 0.000 0.296 42 F C 2.282 178.075 175.800 -0.012 0.000 1.111 42 F CA 1.950 59.940 58.000 -0.016 0.000 1.224 42 F CB -0.251 38.744 39.000 -0.009 0.000 0.991 42 F HN 0.025 nan 8.300 nan 0.000 0.471 43 V N -0.208 119.783 119.914 0.128 0.000 2.343 43 V HA -0.320 3.802 4.120 0.004 0.000 0.247 43 V C 2.304 178.371 176.094 -0.044 0.000 1.051 43 V CA 2.389 64.723 62.300 0.058 0.000 1.036 43 V CB -1.279 30.625 31.823 0.134 0.000 0.654 43 V HN 0.419 nan 8.190 nan 0.000 0.451 44 T N 0.568 115.085 114.554 -0.061 0.000 2.684 44 T HA -0.205 4.148 4.350 0.004 0.000 0.267 44 T C 2.104 176.676 174.700 -0.213 0.000 1.036 44 T CA 1.759 63.756 62.100 -0.172 0.000 1.148 44 T CB -0.521 68.111 68.868 -0.394 0.000 0.863 44 T HN 0.583 nan 8.240 nan 0.000 0.436 45 A N 1.537 124.213 122.820 -0.239 0.000 1.908 45 A HA 0.039 4.361 4.320 0.004 0.000 0.218 45 A C 2.658 180.093 177.584 -0.248 0.000 1.181 45 A CA 2.082 53.969 52.037 -0.251 0.000 0.627 45 A CB -1.194 17.639 19.000 -0.280 0.000 0.818 45 A HN 0.532 nan 8.150 nan 0.000 0.445 46 A N -0.229 122.406 122.820 -0.308 0.000 1.877 46 A HA -0.059 4.263 4.320 0.004 0.000 0.216 46 A C 2.146 179.667 177.584 -0.105 0.000 1.186 46 A CA 1.524 53.424 52.037 -0.228 0.000 0.620 46 A CB -0.685 18.180 19.000 -0.225 0.000 0.822 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 L N -0.702 120.487 121.223 -0.056 0.000 2.127 47 L HA -0.140 4.202 4.340 0.004 0.000 0.211 47 L C 1.796 178.665 176.870 -0.001 0.000 1.089 47 L CA 0.823 55.669 54.840 0.011 0.000 0.757 47 L CB -0.447 41.674 42.059 0.103 0.000 0.899 47 L HN 0.348 nan 8.230 nan 0.000 0.434 48 L N -0.328 120.867 121.223 -0.046 0.000 2.629 48 L HA 0.197 4.539 4.340 0.004 0.000 0.230 48 L C 1.300 178.135 176.870 -0.057 0.000 1.151 48 L CA 0.383 55.194 54.840 -0.048 0.000 0.924 48 L CB -0.365 41.641 42.059 -0.088 0.000 1.137 48 L HN 0.465 nan 8.230 nan 0.000 0.457 49 G N 0.053 108.815 108.800 -0.062 0.000 2.136 49 G HA2 -0.243 3.719 3.960 0.004 0.000 0.242 49 G HA3 -0.243 3.719 3.960 0.004 0.000 0.242 49 G C 0.706 175.560 174.900 -0.077 0.000 0.989 49 G CA 0.073 45.138 45.100 -0.059 0.000 0.682 49 G HN 0.377 nan 8.290 nan 0.000 0.522 50 Q N -0.985 118.747 119.800 -0.113 0.000 2.189 50 Q HA 0.239 4.581 4.340 0.004 0.000 0.223 50 Q C 0.856 176.761 176.000 -0.159 0.000 0.828 50 Q CA 0.675 56.406 55.803 -0.120 0.000 0.967 50 Q CB 0.819 29.485 28.738 -0.120 0.000 1.139 50 Q HN 0.676 nan 8.270 nan 0.000 0.497 51 Q N -0.476 119.191 119.800 -0.221 0.000 2.553 51 Q HA 0.723 5.065 4.340 0.004 0.000 0.293 51 Q C -1.214 174.686 176.000 -0.166 0.000 1.038 51 Q CA -0.712 54.925 55.803 -0.276 0.000 0.777 51 Q CB 2.045 30.328 28.738 -0.758 0.000 1.487 51 Q HN 0.050 nan 8.270 nan 0.000 0.426 52 A N 1.366 124.157 122.820 -0.048 0.000 2.301 52 A HA 0.676 4.999 4.320 0.004 0.000 0.312 52 A C -0.447 177.209 177.584 0.121 0.000 1.182 52 A CA -0.496 51.559 52.037 0.031 0.000 0.826 52 A CB 0.350 19.386 19.000 0.061 0.000 1.134 52 A HN 0.564 nan 8.150 nan 0.000 0.501 53 L N 3.237 124.517 121.223 0.094 0.000 2.350 53 L HA 0.353 4.696 4.340 0.004 0.000 0.275 53 L C -1.994 174.944 176.870 0.113 0.000 1.099 53 L CA -1.919 53.011 54.840 0.150 0.000 0.808 53 L CB 1.129 43.248 42.059 0.100 0.000 1.149 53 L HN 0.469 nan 8.230 nan 0.000 0.442 54 P HA 0.024 nan 4.420 nan 0.000 0.270 54 P C 0.173 177.503 177.300 0.049 0.000 1.223 54 P CA -0.166 62.972 63.100 0.063 0.000 0.785 54 P CB 0.722 32.448 31.700 0.044 0.000 0.923 55 A N 1.869 124.710 122.820 0.034 0.000 1.892 55 A HA -0.242 4.080 4.320 0.004 0.000 0.218 55 A C 1.723 179.323 177.584 0.026 0.000 1.188 55 A CA 2.144 54.197 52.037 0.027 0.000 0.631 55 A CB -1.349 17.663 19.000 0.019 0.000 0.822 55 A HN 0.498 nan 8.150 nan 0.000 0.447 56 D N -0.222 120.193 120.400 0.024 0.000 2.117 56 D HA 0.003 4.646 4.640 0.004 0.000 0.198 56 D C 2.234 178.550 176.300 0.028 0.000 0.982 56 D CA 1.488 55.501 54.000 0.021 0.000 0.828 56 D CB -0.444 40.366 40.800 0.016 0.000 0.967 56 D HN 0.430 nan 8.370 nan 0.000 0.464 57 A N 0.975 123.818 122.820 0.038 0.000 1.898 57 A HA -0.003 4.320 4.320 0.004 0.000 0.216 57 A C 2.299 179.913 177.584 0.050 0.000 1.181 57 A CA 2.043 54.111 52.037 0.051 0.000 0.620 57 A CB -0.726 18.320 19.000 0.076 0.000 0.819 57 A HN 0.219 nan 8.150 nan 0.000 0.442 58 A N -0.045 122.803 122.820 0.047 0.000 1.883 58 A HA -0.211 4.111 4.320 0.004 0.000 0.217 58 A C 2.257 179.858 177.584 0.029 0.000 1.186 58 A CA 1.695 53.755 52.037 0.038 0.000 0.624 58 A CB -0.531 18.489 19.000 0.034 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.444 59 R N -1.321 119.194 120.500 0.025 0.000 2.091 59 R HA -0.138 4.204 4.340 0.004 0.000 0.238 59 R C 2.153 178.464 176.300 0.019 0.000 1.136 59 R CA 1.492 57.604 56.100 0.019 0.000 0.959 59 R CB -0.580 29.729 30.300 0.016 0.000 0.856 59 R HN 0.501 nan 8.270 nan 0.000 0.437 60 L N 0.925 122.162 121.223 0.022 0.000 1.994 60 L HA -0.152 4.190 4.340 0.004 0.000 0.208 60 L C 2.339 179.222 176.870 0.022 0.000 1.071 60 L CA 1.713 56.566 54.840 0.021 0.000 0.745 60 L CB -0.633 41.440 42.059 0.025 0.000 0.892 60 L HN 0.104 nan 8.230 nan 0.000 0.431 61 V N -2.129 117.803 119.914 0.030 0.000 2.490 61 V HA -0.034 4.088 4.120 0.004 0.000 0.250 61 V C 2.276 178.382 176.094 0.020 0.000 1.061 61 V CA 1.665 63.983 62.300 0.030 0.000 1.064 61 V CB -1.901 29.948 31.823 0.044 0.000 0.670 61 V HN 0.446 nan 8.190 nan 0.000 0.461 62 G N -0.340 108.471 108.800 0.019 0.000 2.443 62 G HA2 -0.014 3.948 3.960 0.004 0.000 0.219 62 G HA3 -0.014 3.948 3.960 0.004 0.000 0.219 62 G C 1.677 176.582 174.900 0.009 0.000 1.131 62 G CA 0.961 46.069 45.100 0.014 0.000 0.775 62 G HN 0.874 nan 8.290 nan 0.000 0.547 63 A N 1.027 123.853 122.820 0.009 0.000 1.898 63 A HA 0.064 4.387 4.320 0.004 0.000 0.216 63 A C 2.270 179.855 177.584 0.002 0.000 1.181 63 A CA 1.743 53.784 52.037 0.005 0.000 0.620 63 A CB -0.292 18.711 19.000 0.006 0.000 0.819 63 A HN 0.343 nan 8.150 nan 0.000 0.442 64 K N -0.686 119.716 120.400 0.003 0.000 2.147 64 K HA 0.035 4.357 4.320 0.004 0.000 0.205 64 K C 1.110 177.705 176.600 -0.009 0.000 1.049 64 K CA 1.113 57.398 56.287 -0.003 0.000 0.936 64 K CB -0.192 32.307 32.500 -0.001 0.000 0.722 64 K HN 0.440 nan 8.250 nan 0.000 0.446 65 L N 0.070 121.290 121.223 -0.006 0.000 2.693 65 L HA 0.090 4.433 4.340 0.004 0.000 0.235 65 L C -0.189 176.678 176.870 -0.006 0.000 1.127 65 L CA -0.215 54.619 54.840 -0.010 0.000 0.914 65 L CB 0.146 42.201 42.059 -0.006 0.000 1.193 65 L HN 0.152 nan 8.230 nan 0.000 0.502 66 D N 1.196 121.594 120.400 -0.003 0.000 2.699 66 D HA -0.205 4.437 4.640 0.004 0.000 0.239 66 D C -0.352 175.948 176.300 -0.000 0.000 1.136 66 D CA 0.573 54.572 54.000 -0.002 0.000 0.668 66 D CB -0.910 39.887 40.800 -0.005 0.000 1.060 66 D HN 0.153 nan 8.370 nan 0.000 0.429 67 L N 0.738 121.963 121.223 0.002 0.000 2.375 67 L HA 0.351 4.693 4.340 0.004 0.000 0.271 67 L C 1.268 178.140 176.870 0.004 0.000 1.107 67 L CA -0.779 54.064 54.840 0.004 0.000 0.806 67 L CB 0.805 42.868 42.059 0.007 0.000 1.146 67 L HN 0.203 nan 8.230 nan 0.000 0.447 68 D N 0.684 121.087 120.400 0.004 0.000 2.398 68 D HA 0.007 4.649 4.640 0.004 0.000 0.247 68 D C 0.655 176.957 176.300 0.005 0.000 1.227 68 D CA -0.410 53.592 54.000 0.004 0.000 0.980 68 D CB 0.694 41.496 40.800 0.003 0.000 1.106 68 D HN 0.324 nan 8.370 nan 0.000 0.493 69 E N -0.305 119.898 120.200 0.004 0.000 2.110 69 E HA -0.136 4.216 4.350 0.004 0.000 0.193 69 E C 1.323 177.927 176.600 0.006 0.000 0.988 69 E CA 1.029 57.432 56.400 0.005 0.000 0.804 69 E CB -0.223 29.480 29.700 0.005 0.000 0.745 69 E HN 0.499 nan 8.360 nan 0.000 0.458 70 D N 0.093 120.495 120.400 0.005 0.000 2.178 70 D HA -0.048 4.594 4.640 0.004 0.000 0.202 70 D C 1.981 178.284 176.300 0.005 0.000 0.974 70 D CA 0.750 54.752 54.000 0.004 0.000 0.841 70 D CB -0.116 40.686 40.800 0.003 0.000 0.953 70 D HN -0.022 nan 8.370 nan 0.000 0.478 71 S N 0.060 115.763 115.700 0.005 0.000 2.368 71 S HA -0.026 4.447 4.470 0.004 0.000 0.224 71 S C 2.150 176.755 174.600 0.008 0.000 1.029 71 S CA 0.349 58.553 58.200 0.006 0.000 0.988 71 S CB -0.026 63.178 63.200 0.006 0.000 0.838 71 S HN 0.253 nan 8.310 nan 0.000 0.462 72 I N 1.036 121.612 120.570 0.009 0.000 2.286 72 I HA -0.173 4.000 4.170 0.004 0.000 0.248 72 I C 2.242 178.367 176.117 0.013 0.000 1.115 72 I CA 0.729 62.036 61.300 0.012 0.000 1.392 72 I CB -0.244 37.764 38.000 0.012 0.000 1.065 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.643 121.872 121.223 0.010 0.000 2.027 73 L HA -0.165 4.178 4.340 0.004 0.000 0.206 73 L C 2.308 179.183 176.870 0.009 0.000 1.074 73 L CA 1.787 56.633 54.840 0.010 0.000 0.745 73 L CB -0.516 41.547 42.059 0.008 0.000 0.898 73 L HN 0.126 nan 8.230 nan 0.000 0.433 74 L N -1.193 120.034 121.223 0.007 0.000 2.079 74 L HA -0.274 4.069 4.340 0.004 0.000 0.210 74 L C 2.465 179.338 176.870 0.004 0.000 1.081 74 L CA 1.269 56.111 54.840 0.004 0.000 0.752 74 L CB -0.583 41.478 42.059 0.002 0.000 0.896 74 L HN 0.304 nan 8.230 nan 0.000 0.433 75 L N -0.812 120.416 121.223 0.007 0.000 2.265 75 L HA -0.224 4.118 4.340 0.004 0.000 0.215 75 L C 2.324 179.203 176.870 0.014 0.000 1.117 75 L CA 1.045 55.889 54.840 0.007 0.000 0.782 75 L CB -0.341 41.726 42.059 0.014 0.000 0.914 75 L HN 0.377 nan 8.230 nan 0.000 0.441 76 Q N -0.937 118.874 119.800 0.019 0.000 2.424 76 Q HA 0.115 4.458 4.340 0.004 0.000 0.204 76 Q C 0.427 176.440 176.000 0.022 0.000 0.933 76 Q CA 0.080 55.899 55.803 0.027 0.000 0.929 76 Q CB 0.245 28.999 28.738 0.025 0.000 1.037 76 Q HN 0.469 nan 8.270 nan 0.000 0.511 77 M N 1.257 120.865 119.600 0.013 0.000 2.233 77 M HA 0.124 4.606 4.480 0.004 0.000 0.350 77 M C -0.151 176.154 176.300 0.007 0.000 1.176 77 M CA -0.387 54.919 55.300 0.009 0.000 1.150 77 M CB 0.733 33.335 32.600 0.003 0.000 1.530 77 M HN -0.033 nan 8.290 nan 0.000 0.459 78 I N 5.231 125.807 120.570 0.010 0.000 2.581 78 I HA 0.110 4.283 4.170 0.004 0.000 0.285 78 I C -1.867 174.248 176.117 -0.004 0.000 1.129 78 I CA -2.396 58.909 61.300 0.008 0.000 1.397 78 I CB -0.860 37.147 38.000 0.011 0.000 1.399 78 I HN 0.320 nan 8.210 nan 0.000 0.537 79 P HA 0.087 nan 4.420 nan 0.000 0.277 79 P C -0.294 176.995 177.300 -0.019 0.000 1.240 79 P CA -0.732 62.356 63.100 -0.021 0.000 0.798 79 P CB 1.300 32.978 31.700 -0.036 0.000 0.979 80 L N 3.644 124.856 121.223 -0.019 0.000 2.462 80 L HA 0.164 4.506 4.340 0.004 0.000 0.283 80 L C 0.554 177.409 176.870 -0.025 0.000 1.166 80 L CA 0.074 54.902 54.840 -0.019 0.000 0.964 80 L CB -1.135 40.914 42.059 -0.015 0.000 1.294 80 L HN 0.393 nan 8.230 nan 0.000 0.449 81 R N 3.053 123.535 120.500 -0.029 0.000 2.582 81 R HA 0.578 4.920 4.340 0.004 0.000 0.271 81 R C 0.175 176.454 176.300 -0.035 0.000 1.078 81 R CA 0.199 56.276 56.100 -0.038 0.000 1.127 81 R CB 0.782 31.056 30.300 -0.043 0.000 1.038 81 R HN 0.838 nan 8.270 nan 0.000 0.500 82 G N 0.352 109.128 108.800 -0.040 0.000 2.372 82 G HA2 -0.108 3.855 3.960 0.004 0.000 0.207 82 G HA3 -0.108 3.855 3.960 0.004 0.000 0.207 82 G C 0.183 175.063 174.900 -0.033 0.000 1.473 82 G CA -0.419 44.660 45.100 -0.034 0.000 1.183 82 G HN 0.843 nan 8.290 nan 0.000 0.607 83 C N 1.138 120.416 119.300 -0.037 0.000 2.563 83 C HA 0.533 4.996 4.460 0.004 0.000 0.268 83 C C 1.355 176.331 174.990 -0.024 0.000 1.365 83 C CA -0.340 58.657 59.018 -0.035 0.000 1.754 83 C CB -1.141 26.571 27.740 -0.047 0.000 1.932 83 C HN 0.585 nan 8.230 nan 0.000 0.536 84 I N 2.919 123.476 120.570 -0.022 0.000 2.396 84 I HA 0.148 4.321 4.170 0.004 0.000 0.289 84 I C 1.357 177.463 176.117 -0.018 0.000 1.056 84 I CA 0.295 61.585 61.300 -0.018 0.000 1.365 84 I CB 0.662 38.649 38.000 -0.021 0.000 1.407 84 I HN 0.196 nan 8.210 nan 0.000 0.509 85 D N 4.113 124.504 120.400 -0.015 0.000 2.092 85 D HA -0.242 4.400 4.640 0.004 0.000 0.193 85 D C 0.658 176.947 176.300 -0.018 0.000 0.994 85 D CA 1.710 55.701 54.000 -0.014 0.000 0.828 85 D CB 0.246 41.040 40.800 -0.010 0.000 0.963 85 D HN 0.592 nan 8.370 nan 0.000 0.450 86 D N -1.815 118.571 120.400 -0.024 0.000 2.846 86 D HA 0.254 4.897 4.640 0.004 0.000 0.279 86 D C 0.076 176.351 176.300 -0.042 0.000 1.222 86 D CA -0.293 53.691 54.000 -0.027 0.000 0.769 86 D CB -0.189 40.598 40.800 -0.023 0.000 1.299 86 D HN 0.186 nan 8.370 nan 0.000 0.537 87 R N -0.272 120.202 120.500 -0.044 0.000 1.706 87 R HA -0.208 4.134 4.340 0.004 0.000 0.091 87 R C 0.009 176.232 176.300 -0.128 0.000 0.932 87 R CA 1.577 57.642 56.100 -0.057 0.000 1.944 87 R CB -1.171 29.107 30.300 -0.038 0.000 0.506 87 R HN 0.293 nan 8.270 nan 0.000 0.707 88 I N 2.610 123.074 120.570 -0.177 0.000 2.362 88 I HA 0.322 4.494 4.170 0.004 0.000 0.289 88 I C -2.069 173.953 176.117 -0.158 0.000 0.994 88 I CA -3.189 57.900 61.300 -0.351 0.000 1.158 88 I CB 0.798 38.592 38.000 -0.344 0.000 1.315 88 I HN -0.032 nan 8.210 nan 0.000 0.451 89 P HA 0.172 nan 4.420 nan 0.000 0.269 89 P C 0.863 178.219 177.300 0.094 0.000 1.209 89 P CA -0.060 63.061 63.100 0.034 0.000 0.776 89 P CB 0.493 32.251 31.700 0.096 0.000 0.876 90 T N -2.404 112.178 114.554 0.046 0.000 3.044 90 T HA 0.010 4.362 4.350 0.004 0.000 0.255 90 T C 0.481 175.205 174.700 0.041 0.000 1.073 90 T CA 0.178 62.289 62.100 0.018 0.000 1.125 90 T CB -0.596 68.268 68.868 -0.007 0.000 0.908 90 T HN 0.333 nan 8.240 nan 0.000 0.480 91 D N 2.886 123.332 120.400 0.076 0.000 2.383 91 D HA 0.227 4.869 4.640 0.004 0.000 0.252 91 D C -1.546 174.833 176.300 0.133 0.000 1.166 91 D CA -2.059 51.990 54.000 0.083 0.000 0.879 91 D CB 1.456 42.305 40.800 0.082 0.000 1.164 91 D HN -0.023 nan 8.370 nan 0.000 0.462 92 P HA -0.154 nan 4.420 nan 0.000 0.216 92 P C 1.079 178.476 177.300 0.162 0.000 1.153 92 P CA 1.305 64.484 63.100 0.133 0.000 0.858 92 P CB 0.132 31.873 31.700 0.070 0.000 0.789 93 T N -1.036 113.600 114.554 0.137 0.000 2.746 93 T HA -0.118 4.235 4.350 0.004 0.000 0.267 93 T C 1.799 176.648 174.700 0.249 0.000 1.039 93 T CA 1.468 63.661 62.100 0.156 0.000 1.142 93 T CB -0.724 68.229 68.868 0.142 0.000 0.866 93 T HN 0.110 nan 8.240 nan 0.000 0.444 94 M N -0.381 119.363 119.600 0.240 0.000 2.200 94 M HA 0.020 4.503 4.480 0.004 0.000 0.265 94 M C 2.172 178.639 176.300 0.278 0.000 1.066 94 M CA 1.322 56.794 55.300 0.286 0.000 1.127 94 M CB -0.434 32.267 32.600 0.168 0.000 1.379 94 M HN 0.200 nan 8.290 nan 0.000 0.420 95 Y N 1.553 121.941 120.300 0.146 0.000 2.165 95 Y HA -0.249 4.299 4.550 -0.003 0.000 0.286 95 Y C 2.403 178.390 175.900 0.144 0.000 1.155 95 Y CA 1.699 59.883 58.100 0.140 0.000 1.164 95 Y CB -0.112 38.394 38.460 0.077 0.000 0.978 95 Y HN 0.052 nan 8.280 nan 0.000 0.513 96 R N -0.251 120.273 120.500 0.040 0.000 2.117 96 R HA -0.221 4.121 4.340 0.004 0.000 0.243 96 R C 2.131 178.242 176.300 -0.314 0.000 1.143 96 R CA 1.849 57.850 56.100 -0.165 0.000 0.968 96 R CB -1.623 28.522 30.300 -0.259 0.000 0.863 96 R HN 0.449 nan 8.270 nan 0.000 0.444 97 F N -0.700 119.229 119.950 -0.035 0.000 2.186 97 F HA -0.193 4.335 4.527 0.001 0.000 0.299 97 F C 2.425 178.178 175.800 -0.078 0.000 1.090 97 F CA 1.109 59.088 58.000 -0.034 0.000 1.307 97 F CB -0.753 38.246 39.000 -0.001 0.000 1.019 97 F HN 0.011 nan 8.300 nan 0.000 0.489 98 Y N 1.124 121.356 120.300 -0.114 0.000 2.181 98 Y HA -0.247 4.307 4.550 0.007 0.000 0.288 98 Y C 2.475 178.184 175.900 -0.318 0.000 1.146 98 Y CA 1.969 59.921 58.100 -0.246 0.000 1.164 98 Y CB -0.583 37.659 38.460 -0.363 0.000 0.982 98 Y HN 0.158 nan 8.280 nan 0.000 0.515 99 E N -0.104 119.809 120.200 -0.479 0.000 2.118 99 E HA -0.282 4.070 4.350 0.004 0.000 0.195 99 E C 2.086 178.570 176.600 -0.193 0.000 0.992 99 E CA 1.858 58.071 56.400 -0.311 0.000 0.804 99 E CB -0.245 29.379 29.700 -0.126 0.000 0.741 99 E HN 0.583 nan 8.360 nan 0.000 0.458 100 M N 0.039 119.564 119.600 -0.125 0.000 2.149 100 M HA -0.191 4.291 4.480 0.004 0.000 0.261 100 M C 2.334 178.637 176.300 0.005 0.000 1.064 100 M CA 1.047 56.356 55.300 0.015 0.000 1.102 100 M CB -0.220 32.403 32.600 0.038 0.000 1.369 100 M HN 0.226 nan 8.290 nan 0.000 0.408 101 L N 0.121 121.266 121.223 -0.131 0.000 2.056 101 L HA -0.157 4.185 4.340 0.004 0.000 0.207 101 L C 2.464 179.192 176.870 -0.238 0.000 1.078 101 L CA 1.786 56.520 54.840 -0.175 0.000 0.749 101 L CB -0.605 41.309 42.059 -0.242 0.000 0.901 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 Q N -0.736 118.845 119.800 -0.365 0.000 2.170 102 Q HA -0.112 4.231 4.340 0.004 0.000 0.203 102 Q C 2.242 178.133 176.000 -0.181 0.000 0.976 102 Q CA 1.781 57.420 55.803 -0.273 0.000 0.858 102 Q CB -0.233 28.351 28.738 -0.257 0.000 0.907 102 Q HN 0.503 nan 8.270 nan 0.000 0.433 103 V N -1.112 118.689 119.914 -0.188 0.000 2.426 103 V HA -0.154 3.968 4.120 0.004 0.000 0.242 103 V C 1.308 177.145 176.094 -0.429 0.000 1.036 103 V CA 1.354 63.468 62.300 -0.310 0.000 1.044 103 V CB -0.386 31.225 31.823 -0.353 0.000 0.688 103 V HN 0.262 nan 8.190 nan 0.000 0.462 104 Y N 0.499 120.758 120.300 -0.068 0.000 2.458 104 Y HA 0.340 4.892 4.550 0.004 0.000 0.256 104 Y C 2.265 178.133 175.900 -0.053 0.000 1.159 104 Y CA 0.342 58.412 58.100 -0.050 0.000 1.261 104 Y CB -0.094 38.342 38.460 -0.039 0.000 1.119 104 Y HN 0.230 nan 8.280 nan 0.000 0.524 105 G N 0.434 109.254 108.800 0.034 0.000 2.469 105 G HA2 -0.337 3.626 3.960 0.004 0.000 0.219 105 G HA3 -0.337 3.626 3.960 0.004 0.000 0.219 105 G C 1.767 176.671 174.900 0.006 0.000 1.150 105 G CA 1.933 47.035 45.100 0.003 0.000 0.763 105 G HN 0.429 nan 8.290 nan 0.000 0.561 106 T N -2.038 112.516 114.554 0.000 0.000 2.951 106 T HA -0.035 4.317 4.350 0.004 0.000 0.268 106 T C 2.301 177.016 174.700 0.025 0.000 1.073 106 T CA 1.800 63.904 62.100 0.007 0.000 1.134 106 T CB -0.481 68.388 68.868 0.001 0.000 0.884 106 T HN 0.155 nan 8.240 nan 0.000 0.479 107 T N 2.341 116.928 114.554 0.054 0.000 2.777 107 T HA 0.148 4.501 4.350 0.004 0.000 0.266 107 T C 1.876 176.614 174.700 0.063 0.000 1.040 107 T CA 0.892 63.045 62.100 0.090 0.000 1.141 107 T CB -0.480 68.512 68.868 0.207 0.000 0.868 107 T HN 0.269 nan 8.240 nan 0.000 0.444 108 L N 0.800 122.058 121.223 0.058 0.000 2.012 108 L HA -0.142 4.200 4.340 0.004 0.000 0.210 108 L C 2.720 179.559 176.870 -0.051 0.000 1.073 108 L CA 1.506 56.354 54.840 0.012 0.000 0.748 108 L CB -0.456 41.611 42.059 0.013 0.000 0.891 108 L HN 0.244 nan 8.230 nan 0.000 0.431 109 K N 0.315 120.671 120.400 -0.074 0.000 2.002 109 K HA -0.213 4.109 4.320 0.004 0.000 0.209 109 K C 2.139 178.598 176.600 -0.236 0.000 1.048 109 K CA 1.501 57.670 56.287 -0.196 0.000 0.930 109 K CB -0.153 32.298 32.500 -0.081 0.000 0.714 109 K HN 0.247 nan 8.250 nan 0.000 0.438 110 A N 1.477 124.269 122.820 -0.047 0.000 1.883 110 A HA -0.148 4.174 4.320 0.004 0.000 0.217 110 A C 2.174 179.774 177.584 0.027 0.000 1.186 110 A CA 1.560 53.616 52.037 0.031 0.000 0.624 110 A CB -0.642 18.388 19.000 0.051 0.000 0.822 110 A HN 0.367 nan 8.150 nan 0.000 0.444 111 L N -0.792 120.438 121.223 0.012 0.000 2.179 111 L HA -0.092 4.250 4.340 0.004 0.000 0.208 111 L C 2.489 179.398 176.870 0.065 0.000 1.096 111 L CA 0.614 55.473 54.840 0.031 0.000 0.779 111 L CB -0.509 41.570 42.059 0.033 0.000 0.922 111 L HN 0.235 nan 8.230 nan 0.000 0.443 112 V N -0.499 119.440 119.914 0.041 0.000 2.295 112 V HA -0.307 3.815 4.120 0.004 0.000 0.246 112 V C 2.557 178.729 176.094 0.130 0.000 1.049 112 V CA 1.728 64.096 62.300 0.113 0.000 1.024 112 V CB -0.744 31.026 31.823 -0.087 0.000 0.648 112 V HN 0.448 nan 8.190 nan 0.000 0.447 113 H N -0.250 118.886 119.070 0.109 0.000 2.389 113 H HA -0.131 4.427 4.556 0.003 0.000 0.299 113 H C 2.319 177.670 175.328 0.039 0.000 1.081 113 H CA 1.810 57.907 56.048 0.083 0.000 1.345 113 H CB -0.136 29.668 29.762 0.070 0.000 1.393 113 H HN 0.604 nan 8.280 nan 0.000 0.520 114 E N 1.176 121.452 120.200 0.126 0.000 2.047 114 E HA -0.125 4.228 4.350 0.004 0.000 0.191 114 E C 1.731 178.299 176.600 -0.052 0.000 0.987 114 E CA 1.032 57.454 56.400 0.036 0.000 0.799 114 E CB 0.231 29.944 29.700 0.021 0.000 0.752 114 E HN 0.369 nan 8.360 nan 0.000 0.449 115 K N -1.071 119.262 120.400 -0.111 0.000 2.137 115 K HA -0.002 4.320 4.320 0.004 0.000 0.202 115 K C 1.542 177.745 176.600 -0.661 0.000 1.052 115 K CA 1.047 57.096 56.287 -0.396 0.000 0.961 115 K CB 0.131 32.309 32.500 -0.536 0.000 0.741 115 K HN 0.147 nan 8.250 nan 0.000 0.452 116 F N -0.566 119.210 119.950 -0.291 0.000 2.537 116 F HA 0.298 4.828 4.527 0.004 0.000 0.277 116 F C 1.192 176.681 175.800 -0.518 0.000 1.013 116 F CA 0.303 57.921 58.000 -0.637 0.000 1.332 116 F CB 0.733 38.990 39.000 -1.238 0.000 1.108 116 F HN 0.121 nan 8.300 nan 0.000 0.679 117 G N -0.187 108.602 108.800 -0.019 0.000 2.302 117 G HA2 -0.005 3.957 3.960 0.004 0.000 0.276 117 G HA3 -0.005 3.957 3.960 0.004 0.000 0.276 117 G C -1.935 173.193 174.900 0.380 0.000 1.316 117 G CA -0.924 44.285 45.100 0.181 0.000 0.988 117 G HN -0.029 nan 8.290 nan 0.000 0.479 118 D N 0.844 121.402 120.400 0.263 0.000 2.371 118 D HA 0.578 5.220 4.640 0.004 0.000 0.256 118 D C 0.817 177.302 176.300 0.307 0.000 1.193 118 D CA 2.148 56.233 54.000 0.142 0.000 0.881 118 D CB 0.586 41.388 40.800 0.002 0.000 1.143 118 D HN 1.658 nan 8.370 nan 0.000 0.473 119 G N 2.124 111.141 108.800 0.362 0.000 2.373 119 G HA2 0.274 4.236 3.960 0.004 0.000 0.250 119 G HA3 0.274 4.236 3.960 0.004 0.000 0.250 119 G C -1.153 173.905 174.900 0.262 0.000 1.304 119 G CA -0.165 45.071 45.100 0.226 0.000 0.948 119 G HN 0.744 nan 8.290 nan 0.000 0.474 120 I N -2.140 118.499 120.570 0.115 0.000 2.934 120 I HA 0.808 4.980 4.170 0.004 0.000 0.306 120 I C -0.785 175.360 176.117 0.047 0.000 1.110 120 I CA -1.489 59.853 61.300 0.069 0.000 1.019 120 I CB 2.156 40.159 38.000 0.006 0.000 1.227 120 I HN 0.404 nan 8.210 nan 0.000 0.434 121 I N 3.329 123.892 120.570 -0.012 0.000 2.315 121 I HA 0.375 4.547 4.170 0.004 0.000 0.291 121 I C 1.081 177.170 176.117 -0.047 0.000 1.006 121 I CA -0.090 61.176 61.300 -0.057 0.000 1.265 121 I CB 0.487 38.417 38.000 -0.117 0.000 1.387 121 I HN 0.887 nan 8.210 nan 0.000 0.475 122 G N 4.418 113.198 108.800 -0.033 0.000 2.491 122 G HA2 0.289 4.251 3.960 0.004 0.000 0.238 122 G HA3 0.289 4.251 3.960 0.004 0.000 0.238 122 G C 0.564 175.410 174.900 -0.091 0.000 1.277 122 G CA 0.027 45.102 45.100 -0.042 0.000 0.851 122 G HN 0.818 nan 8.290 nan 0.000 0.573 123 A N 1.779 124.473 122.820 -0.209 0.000 2.348 123 A HA 0.377 4.699 4.320 0.004 0.000 0.224 123 A C 1.598 179.036 177.584 -0.243 0.000 1.227 123 A CA 0.040 51.780 52.037 -0.495 0.000 0.885 123 A CB 0.065 18.801 19.000 -0.440 0.000 0.933 123 A HN 0.497 nan 8.150 nan 0.000 0.506 124 I N -0.817 119.729 120.570 -0.040 0.000 3.132 124 I HA 0.073 4.245 4.170 0.004 0.000 0.255 124 I C 0.469 176.654 176.117 0.113 0.000 1.118 124 I CA 0.536 61.856 61.300 0.034 0.000 1.463 124 I CB -0.940 37.061 38.000 0.001 0.000 1.356 124 I HN 0.275 nan 8.210 nan 0.000 0.463 125 N N 2.183 120.940 118.700 0.095 0.000 2.671 125 N HA 0.037 4.780 4.740 0.004 0.000 0.274 125 N C -1.411 174.217 175.510 0.197 0.000 1.188 125 N CA 0.223 53.336 53.050 0.105 0.000 1.065 125 N CB -0.605 37.914 38.487 0.053 0.000 1.415 125 N HN 0.046 nan 8.380 nan 0.000 0.511 126 F N 2.033 121.983 119.950 -0.001 0.000 2.650 126 F HA 0.427 4.957 4.527 0.006 0.000 0.310 126 F C -1.454 174.354 175.800 0.013 0.000 1.112 126 F CA -0.864 57.137 58.000 0.001 0.000 0.986 126 F CB 1.153 40.152 39.000 -0.001 0.000 1.285 126 F HN 0.240 nan 8.300 nan 0.000 0.440 127 K N 5.024 125.018 120.400 -0.677 0.000 2.482 127 K HA 0.838 5.160 4.320 0.004 0.000 0.257 127 K C -2.334 173.753 176.600 -0.856 0.000 0.969 127 K CA -1.105 54.845 56.287 -0.562 0.000 0.842 127 K CB 3.082 35.433 32.500 -0.249 0.000 1.359 127 K HN 0.769 nan 8.250 nan 0.000 0.441 128 L N 1.631 122.603 121.223 -0.418 0.000 2.431 128 L HA 0.526 4.868 4.340 0.004 0.000 0.266 128 L C -1.998 174.792 176.870 -0.133 0.000 0.978 128 L CA -0.163 54.513 54.840 -0.275 0.000 0.822 128 L CB 1.877 43.886 42.059 -0.082 0.000 1.310 128 L HN 1.002 nan 8.230 nan 0.000 0.409 129 D N 3.630 123.969 120.400 -0.102 0.000 2.661 129 D HA 0.402 5.044 4.640 0.004 0.000 0.228 129 D C -1.610 174.671 176.300 -0.031 0.000 1.183 129 D CA -0.444 53.524 54.000 -0.054 0.000 0.844 129 D CB 2.532 43.304 40.800 -0.046 0.000 1.555 129 D HN 0.280 nan 8.370 nan 0.000 0.453 130 V N 1.221 121.127 119.914 -0.014 0.000 2.384 130 V HA 0.409 4.532 4.120 0.004 0.000 0.287 130 V C 0.023 176.125 176.094 0.014 0.000 1.020 130 V CA -0.665 61.639 62.300 0.007 0.000 0.850 130 V CB 1.477 33.305 31.823 0.009 0.000 0.987 130 V HN 0.533 nan 8.190 nan 0.000 0.436 131 K N 4.145 124.557 120.400 0.020 0.000 2.292 131 K HA 0.501 4.823 4.320 0.004 0.000 0.257 131 K C -0.577 176.038 176.600 0.026 0.000 0.940 131 K CA -0.804 55.494 56.287 0.019 0.000 0.811 131 K CB 1.651 34.157 32.500 0.011 0.000 1.120 131 K HN 0.652 nan 8.250 nan 0.000 0.428 132 K N 3.911 124.327 120.400 0.026 0.000 2.227 132 K HA 0.251 4.573 4.320 0.004 0.000 0.280 132 K C -0.580 176.032 176.600 0.020 0.000 1.041 132 K CA -0.644 55.659 56.287 0.027 0.000 0.905 132 K CB 0.946 33.464 32.500 0.030 0.000 1.068 132 K HN 0.439 nan 8.250 nan 0.000 0.470 133 V N 0.599 120.524 119.914 0.019 0.000 3.074 133 V HA 0.819 4.941 4.120 0.004 0.000 0.314 133 V C -0.470 175.632 176.094 0.014 0.000 1.117 133 V CA -1.074 61.235 62.300 0.014 0.000 1.014 133 V CB 1.438 33.267 31.823 0.011 0.000 1.057 133 V HN 0.873 nan 8.190 nan 0.000 0.438 134 A N 1.370 124.197 122.820 0.011 0.000 2.388 134 A HA 0.442 4.764 4.320 0.004 0.000 0.257 134 A C 0.035 177.624 177.584 0.009 0.000 1.095 134 A CA -0.044 51.999 52.037 0.010 0.000 0.791 134 A CB 0.108 19.113 19.000 0.009 0.000 1.029 134 A HN 1.001 nan 8.150 nan 0.000 0.489 135 D N 3.015 123.420 120.400 0.009 0.000 2.316 135 D HA 0.240 4.882 4.640 0.004 0.000 0.245 135 D C -1.421 174.883 176.300 0.006 0.000 1.171 135 D CA -1.716 52.288 54.000 0.008 0.000 0.856 135 D CB 1.257 42.062 40.800 0.008 0.000 1.090 135 D HN 0.219 nan 8.370 nan 0.000 0.476 136 P HA -0.107 nan 4.420 nan 0.000 0.223 136 P C 0.545 177.848 177.300 0.005 0.000 1.144 136 P CA 0.752 63.855 63.100 0.005 0.000 0.783 136 P CB 0.502 32.205 31.700 0.004 0.000 0.771 137 E N -0.231 119.972 120.200 0.005 0.000 2.502 137 E HA 0.238 4.590 4.350 0.004 0.000 0.194 137 E C 1.157 177.760 176.600 0.006 0.000 1.062 137 E CA 0.445 56.848 56.400 0.005 0.000 0.867 137 E CB -0.186 29.517 29.700 0.005 0.000 0.888 137 E HN 0.258 nan 8.360 nan 0.000 0.510 138 G N -0.338 108.466 108.800 0.006 0.000 2.742 138 G HA2 0.283 4.245 3.960 0.004 0.000 0.686 138 G HA3 0.283 4.245 3.960 0.004 0.000 0.686 138 G C 0.212 175.117 174.900 0.008 0.000 1.220 138 G CA -0.411 44.693 45.100 0.007 0.000 0.783 138 G HN 0.539 nan 8.290 nan 0.000 0.646 139 G N 0.715 109.520 108.800 0.009 0.000 2.545 139 G HA2 0.341 4.303 3.960 0.004 0.000 0.216 139 G HA3 0.341 4.303 3.960 0.004 0.000 0.216 139 G C -0.335 174.572 174.900 0.012 0.000 1.314 139 G CA 0.635 45.742 45.100 0.011 0.000 0.906 139 G HN 1.634 nan 8.290 nan 0.000 0.563 140 E N -0.306 119.902 120.200 0.014 0.000 2.367 140 E HA 0.692 5.044 4.350 0.004 0.000 0.273 140 E C -0.209 176.401 176.600 0.017 0.000 0.903 140 E CA -0.900 55.510 56.400 0.016 0.000 0.764 140 E CB 2.111 31.823 29.700 0.020 0.000 1.252 140 E HN 0.607 nan 8.360 nan 0.000 0.446 141 R N 0.484 120.994 120.500 0.018 0.000 2.803 141 R HA 0.750 5.092 4.340 0.004 0.000 0.276 141 R C -1.143 175.173 176.300 0.027 0.000 0.978 141 R CA -1.091 55.021 56.100 0.019 0.000 0.939 141 R CB 1.984 32.292 30.300 0.013 0.000 1.179 141 R HN 0.494 nan 8.270 nan 0.000 0.472 142 A N 1.841 124.682 122.820 0.035 0.000 2.276 142 A HA 0.473 4.795 4.320 0.004 0.000 0.316 142 A C -0.441 177.172 177.584 0.048 0.000 1.229 142 A CA -0.604 51.465 52.037 0.052 0.000 0.851 142 A CB 0.974 20.025 19.000 0.086 0.000 1.165 142 A HN 0.399 nan 8.150 nan 0.000 0.513 143 V N 4.809 124.747 119.914 0.040 0.000 2.318 143 V HA 0.284 4.406 4.120 0.004 0.000 0.271 143 V C -0.284 175.833 176.094 0.038 0.000 1.030 143 V CA 0.056 62.376 62.300 0.032 0.000 0.844 143 V CB 0.418 32.251 31.823 0.016 0.000 1.015 143 V HN 0.722 nan 8.190 nan 0.000 0.460 144 I N 4.133 124.737 120.570 0.058 0.000 2.330 144 I HA 0.353 4.526 4.170 0.004 0.000 0.289 144 I C 0.366 176.500 176.117 0.029 0.000 1.001 144 I CA 0.133 61.467 61.300 0.057 0.000 1.193 144 I CB 1.759 39.833 38.000 0.124 0.000 1.345 144 I HN 0.468 nan 8.210 nan 0.000 0.461 145 T N 7.606 122.153 114.554 -0.011 0.000 2.749 145 T HA 0.518 4.871 4.350 0.004 0.000 0.287 145 T C -0.123 174.525 174.700 -0.087 0.000 0.970 145 T CA -0.429 61.649 62.100 -0.037 0.000 0.980 145 T CB 0.563 69.400 68.868 -0.053 0.000 0.924 145 T HN 0.270 nan 8.240 nan 0.000 0.456 146 L N 3.868 125.065 121.223 -0.043 0.000 2.264 146 L HA 0.451 4.794 4.340 0.004 0.000 0.287 146 L C -0.028 176.783 176.870 -0.098 0.000 1.039 146 L CA -0.758 54.058 54.840 -0.040 0.000 0.829 146 L CB 0.776 42.969 42.059 0.224 0.000 1.211 146 L HN 0.527 nan 8.230 nan 0.000 0.427 147 D N 3.351 123.526 120.400 -0.375 0.000 2.462 147 D HA 0.477 5.119 4.640 0.004 0.000 0.249 147 D C -0.184 176.040 176.300 -0.127 0.000 1.117 147 D CA -0.162 53.715 54.000 -0.206 0.000 0.900 147 D CB 1.493 42.167 40.800 -0.210 0.000 1.039 147 D HN 0.563 nan 8.370 nan 0.000 0.516 148 G N 2.025 110.874 108.800 0.083 0.000 2.482 148 G HA2 0.440 4.402 3.960 0.004 0.000 0.317 148 G HA3 0.440 4.402 3.960 0.004 0.000 0.317 148 G C -0.701 174.240 174.900 0.069 0.000 1.241 148 G CA -0.871 44.346 45.100 0.196 0.000 0.967 148 G HN 0.297 nan 8.290 nan 0.000 0.482 149 K N 0.667 121.107 120.400 0.068 0.000 2.298 149 K HA 0.306 4.628 4.320 0.004 0.000 0.280 149 K C -0.672 175.937 176.600 0.014 0.000 1.032 149 K CA -0.619 55.692 56.287 0.041 0.000 0.958 149 K CB 0.419 32.940 32.500 0.034 0.000 0.978 149 K HN 0.439 nan 8.250 nan 0.000 0.472 150 Y N 4.988 125.217 120.300 -0.119 0.000 2.465 150 Y HA 0.320 4.872 4.550 0.003 0.000 0.331 150 Y C -1.188 174.691 175.900 -0.036 0.000 1.102 150 Y CA -0.572 57.437 58.100 -0.152 0.000 1.358 150 Y CB 0.450 38.803 38.460 -0.178 0.000 1.213 150 Y HN 0.540 nan 8.280 nan 0.000 0.525 151 L N 10.715 131.575 121.223 -0.606 0.000 2.318 151 L HA 0.582 4.924 4.340 0.004 0.000 0.277 151 L C -2.566 173.857 176.870 -0.745 0.000 1.008 151 L CA -2.374 52.145 54.840 -0.535 0.000 0.846 151 L CB 1.127 43.044 42.059 -0.237 0.000 1.220 151 L HN 0.499 nan 8.230 nan 0.000 0.423 152 P HA 0.193 nan 4.420 nan 0.000 0.274 152 P C -0.883 176.336 177.300 -0.134 0.000 1.231 152 P CA -0.250 62.600 63.100 -0.417 0.000 0.790 152 P CB 0.815 32.420 31.700 -0.159 0.000 0.951 153 T N 2.837 117.384 114.554 -0.011 0.000 2.749 153 T HA 0.344 4.696 4.350 0.004 0.000 0.287 153 T C -0.021 174.713 174.700 0.058 0.000 0.970 153 T CA -0.319 61.800 62.100 0.032 0.000 0.980 153 T CB 0.384 69.283 68.868 0.051 0.000 0.924 153 T HN 0.262 nan 8.240 nan 0.000 0.456 154 K N 3.229 123.672 120.400 0.072 0.000 2.316 154 K HA 0.577 4.900 4.320 0.004 0.000 0.251 154 K C -2.357 174.314 176.600 0.118 0.000 0.934 154 K CA -1.890 54.446 56.287 0.081 0.000 0.802 154 K CB 1.055 33.597 32.500 0.071 0.000 1.171 154 K HN 0.322 nan 8.250 nan 0.000 0.426 155 P HA -0.033 nan 4.420 nan 0.000 0.269 155 P C -1.019 176.364 177.300 0.139 0.000 1.205 155 P CA 0.075 63.191 63.100 0.027 0.000 0.780 155 P CB 0.215 31.901 31.700 -0.023 0.000 0.858 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574