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 2uye_1_B DATA FIRST_RESID 76 DATA SEQUENCE ALNTLQTALT TRDSFDPFAS TRTFNLAMTD IGEMSVMPPL MEALAQRAPH DATA SEQUENCE IQISTLRPNX GNLKEDMESG AVDLALGLLP ELQTGFFQRR LFRHRYVCMF DATA SEQUENCE RKDHPSAKSP MSLKQFSELE HVGVVALNTG HGEVDGLLER AGIKRRMRLV DATA SEQUENCE VPHFIAIGPI LHSTDLIATV PQRFAVRCEV PFGLTTSPHP AKLPDIAINL DATA SEQUENCE FWHAKYNRDP GNMWLRQLFV ELFSEA 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 76 A HA 0.000 nan 4.320 nan 0.000 0.244 76 A C 0.000 177.584 177.584 0.000 0.000 1.274 76 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 76 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 77 L N 0.533 121.756 121.223 0.001 0.000 2.217 77 L HA 0.169 4.509 4.340 -0.000 0.000 0.211 77 L C 2.369 179.239 176.870 0.000 0.000 1.107 77 L CA 2.969 57.809 54.840 0.001 0.000 0.783 77 L CB -2.831 39.228 42.059 0.001 0.000 0.919 77 L HN 0.969 nan 8.230 nan 0.000 0.442 78 N N -0.137 118.564 118.700 0.002 0.000 2.084 78 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 78 N C 2.284 177.794 175.510 -0.000 0.000 1.030 78 N CA 3.289 56.340 53.050 0.001 0.000 0.849 78 N CB -1.432 nan 38.487 nan 0.000 1.012 78 N HN 0.800 nan 8.380 nan 0.000 0.423 79 T N -0.212 114.344 114.554 0.003 0.000 2.737 79 T HA 0.202 4.552 4.350 -0.000 0.000 0.269 79 T C 2.571 177.273 174.700 0.004 0.000 1.040 79 T CA 3.364 65.467 62.100 0.006 0.000 1.142 79 T CB -0.987 67.887 68.868 0.009 0.000 0.861 79 T HN 0.956 nan 8.240 nan 0.000 0.456 80 L N 0.400 121.624 121.223 0.002 0.000 2.109 80 L HA 0.374 4.714 4.340 -0.000 0.000 0.207 80 L C 3.013 179.881 176.870 -0.003 0.000 1.086 80 L CA 2.357 57.198 54.840 0.001 0.000 0.760 80 L CB -2.059 40.001 42.059 0.001 0.000 0.910 80 L HN 0.762 nan 8.230 nan 0.000 0.437 81 Q N -0.575 119.221 119.800 -0.006 0.000 2.119 81 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 81 Q C 2.345 178.334 176.000 -0.018 0.000 0.972 81 Q CA 3.084 58.881 55.803 -0.010 0.000 0.847 81 Q CB -1.852 26.880 28.738 -0.009 0.000 0.903 81 Q HN 0.895 nan 8.270 nan 0.000 0.433 82 T N 0.047 114.587 114.554 -0.024 0.000 2.867 82 T HA 0.283 4.633 4.350 -0.000 0.000 0.268 82 T C 2.267 176.948 174.700 -0.032 0.000 1.057 82 T CA 2.568 64.642 62.100 -0.043 0.000 1.136 82 T CB -0.446 68.390 68.868 -0.052 0.000 0.874 82 T HN 0.806 nan 8.240 nan 0.000 0.466 83 A N 0.510 123.322 122.820 -0.015 0.000 1.970 83 A HA 0.444 4.764 4.320 -0.000 0.000 0.216 83 A C 2.745 180.326 177.584 -0.006 0.000 1.170 83 A CA 1.677 53.709 52.037 -0.007 0.000 0.645 83 A CB -0.881 18.120 19.000 0.002 0.000 0.816 83 A HN 0.947 nan 8.150 nan 0.000 0.447 84 L N -0.905 120.314 121.223 -0.007 0.000 2.217 84 L HA 0.123 4.463 4.340 -0.000 0.000 0.211 84 L C 1.616 178.483 176.870 -0.004 0.000 1.107 84 L CA 1.770 56.608 54.840 -0.004 0.000 0.783 84 L CB -2.040 40.017 42.059 -0.003 0.000 0.919 84 L HN 0.338 nan 8.230 nan 0.000 0.442 85 T N 0.967 115.516 114.554 -0.009 0.000 2.916 85 T HA 0.307 4.657 4.350 -0.000 0.000 0.303 85 T C 0.656 175.355 174.700 -0.002 0.000 1.025 85 T CA 0.223 62.319 62.100 -0.007 0.000 1.142 85 T CB 0.172 69.031 68.868 -0.015 0.000 0.947 85 T HN 0.579 nan 8.240 nan 0.000 0.544 86 T N 3.894 118.449 114.554 0.003 0.000 2.751 86 T HA 0.389 4.739 4.350 -0.000 0.000 0.290 86 T C 0.934 175.643 174.700 0.015 0.000 0.919 86 T CA -0.591 61.514 62.100 0.008 0.000 1.136 86 T CB -0.039 68.834 68.868 0.008 0.000 0.875 86 T HN 0.726 nan 8.240 nan 0.000 0.532 87 R N 2.955 123.466 120.500 0.019 0.000 2.537 87 R HA 0.113 4.453 4.340 -0.000 0.000 0.280 87 R C 0.108 176.435 176.300 0.045 0.000 1.058 87 R CA -0.466 55.653 56.100 0.032 0.000 1.057 87 R CB -0.327 29.992 30.300 0.033 0.000 0.973 87 R HN 0.721 nan 8.270 nan 0.000 0.438 88 D N 1.788 122.225 120.400 0.061 0.000 2.487 88 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 88 D C -0.066 176.292 176.300 0.096 0.000 1.154 88 D CA 0.601 54.644 54.000 0.072 0.000 0.876 88 D CB 0.743 41.594 40.800 0.085 0.000 1.161 88 D HN 0.624 nan 8.370 nan 0.000 0.478 89 S N 1.821 117.564 115.700 0.072 0.000 2.558 89 S HA 0.077 4.547 4.470 -0.000 0.000 0.288 89 S C -0.047 174.636 174.600 0.137 0.000 1.318 89 S CA -0.127 58.116 58.200 0.072 0.000 1.056 89 S CB 0.381 63.590 63.200 0.014 0.000 0.853 89 S HN 0.352 nan 8.310 nan 0.000 0.505 90 F N 2.776 122.705 119.950 -0.035 0.000 2.496 90 F HA 0.349 4.876 4.527 -0.000 0.000 0.341 90 F C -0.829 174.880 175.800 -0.151 0.000 1.134 90 F CA -1.001 56.956 58.000 -0.071 0.000 0.968 90 F CB 1.185 40.167 39.000 -0.029 0.000 1.205 90 F HN 0.458 nan 8.300 nan 0.000 0.436 91 D N 8.813 128.742 120.400 -0.785 0.000 2.441 91 D HA 0.355 4.995 4.640 -0.000 0.000 0.231 91 D C -1.862 173.814 176.300 -1.040 0.000 1.073 91 D CA -2.645 50.937 54.000 -0.698 0.000 0.850 91 D CB 2.015 42.591 40.800 -0.374 0.000 1.062 91 D HN 0.215 nan 8.370 nan 0.000 0.524 92 P HA -0.150 nan 4.420 nan 0.000 0.218 92 P C 1.395 178.549 177.300 -0.244 0.000 1.148 92 P CA 0.699 63.240 63.100 -0.931 0.000 0.822 92 P CB 0.084 31.348 31.700 -0.727 0.000 0.784 93 F N 0.234 120.011 119.950 -0.288 0.000 2.293 93 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 93 F C 2.440 178.224 175.800 -0.027 0.000 1.086 93 F CA 0.557 58.491 58.000 -0.110 0.000 1.375 93 F CB -1.520 37.437 39.000 -0.071 0.000 1.045 93 F HN 0.001 nan 8.300 nan 0.000 0.516 94 A N -1.607 121.232 122.820 0.032 0.000 2.287 94 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 94 A C 1.228 178.760 177.584 -0.086 0.000 1.228 94 A CA 0.104 52.130 52.037 -0.018 0.000 0.939 94 A CB -0.440 18.516 19.000 -0.073 0.000 0.992 94 A HN 0.070 nan 8.150 nan 0.000 0.502 95 S N 1.067 116.640 115.700 -0.211 0.000 2.552 95 S HA 0.216 4.686 4.470 -0.000 0.000 0.289 95 S C 1.266 175.879 174.600 0.021 0.000 1.304 95 S CA 0.802 58.904 58.200 -0.164 0.000 1.063 95 S CB 0.386 63.408 63.200 -0.297 0.000 0.848 95 S HN 0.663 nan 8.310 nan 0.000 0.499 96 T N 2.182 116.750 114.554 0.024 0.000 3.129 96 T HA 0.271 4.621 4.350 -0.000 0.000 0.267 96 T C 0.525 175.250 174.700 0.043 0.000 1.018 96 T CA -0.501 61.634 62.100 0.058 0.000 0.903 96 T CB -0.082 68.796 68.868 0.017 0.000 1.067 96 T HN 0.643 nan 8.240 nan 0.000 0.549 97 R N 1.572 122.089 120.500 0.029 0.000 2.698 97 R HA 0.176 4.516 4.340 -0.000 0.000 0.266 97 R C -0.793 175.442 176.300 -0.108 0.000 1.026 97 R CA 0.449 56.491 56.100 -0.097 0.000 1.102 97 R CB 0.105 30.273 30.300 -0.220 0.000 0.978 97 R HN 0.135 nan 8.270 nan 0.000 0.436 98 T N 5.134 119.588 114.554 -0.166 0.000 2.767 98 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 98 T C -0.804 173.772 174.700 -0.207 0.000 0.973 98 T CA -0.171 61.885 62.100 -0.074 0.000 0.996 98 T CB 0.304 69.164 68.868 -0.013 0.000 0.927 98 T HN 0.307 nan 8.240 nan 0.000 0.456 99 F N 3.039 123.046 119.950 0.095 0.000 2.415 99 F HA 0.389 4.916 4.527 -0.000 0.000 0.348 99 F C 0.963 176.808 175.800 0.075 0.000 1.119 99 F CA -0.995 57.053 58.000 0.080 0.000 1.069 99 F CB 1.131 40.203 39.000 0.121 0.000 1.124 99 F HN 0.382 nan 8.300 nan 0.000 0.472 100 N N 5.471 124.290 118.700 0.199 0.000 2.425 100 N HA 0.483 5.223 4.740 -0.000 0.000 0.268 100 N C -1.224 174.367 175.510 0.136 0.000 0.991 100 N CA -0.361 52.772 53.050 0.138 0.000 0.931 100 N CB 1.961 40.492 38.487 0.074 0.000 1.130 100 N HN 0.486 nan 8.380 nan 0.000 0.493 101 L N 1.397 122.702 121.223 0.137 0.000 2.349 101 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 101 L C 0.156 177.085 176.870 0.099 0.000 0.996 101 L CA -1.046 53.866 54.840 0.119 0.000 0.825 101 L CB 1.789 43.950 42.059 0.171 0.000 1.243 101 L HN 0.372 nan 8.230 nan 0.000 0.412 102 A N 6.160 129.026 122.820 0.076 0.000 2.301 102 A HA 0.915 5.234 4.320 -0.000 0.000 0.298 102 A C -0.203 177.426 177.584 0.076 0.000 1.185 102 A CA -0.294 51.782 52.037 0.065 0.000 0.830 102 A CB 0.744 19.768 19.000 0.041 0.000 1.112 102 A HN 0.837 nan 8.150 nan 0.000 0.508 103 M N 0.945 120.595 119.600 0.084 0.000 2.732 103 M HA 0.568 5.048 4.480 -0.000 0.000 0.272 103 M C -0.311 176.049 176.300 0.101 0.000 1.203 103 M CA -0.619 54.745 55.300 0.106 0.000 0.841 103 M CB 1.433 34.112 32.600 0.133 0.000 1.685 103 M HN 0.595 nan 8.290 nan 0.000 0.492 104 T N -2.912 111.718 114.554 0.126 0.000 2.824 104 T HA 0.304 4.654 4.350 -0.000 0.000 0.277 104 T C 0.452 175.223 174.700 0.119 0.000 0.975 104 T CA -0.174 62.007 62.100 0.135 0.000 0.966 104 T CB 0.687 69.672 68.868 0.196 0.000 1.054 104 T HN 0.676 nan 8.240 nan 0.000 0.533 105 D N 0.193 120.661 120.400 0.114 0.000 2.182 105 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 105 D C 2.046 178.392 176.300 0.076 0.000 0.986 105 D CA 0.868 54.925 54.000 0.094 0.000 0.847 105 D CB -0.018 40.839 40.800 0.095 0.000 0.942 105 D HN 0.397 nan 8.370 nan 0.000 0.467 106 I N 1.374 121.961 120.570 0.028 0.000 2.252 106 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 106 I C 2.678 178.831 176.117 0.061 0.000 1.102 106 I CA 1.047 62.299 61.300 -0.080 0.000 1.385 106 I CB -1.379 36.407 38.000 -0.358 0.000 1.064 106 I HN -0.022 nan 8.210 nan 0.000 0.414 107 G N 0.264 109.147 108.800 0.139 0.000 2.421 107 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 107 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 107 G C 1.621 176.571 174.900 0.083 0.000 1.171 107 G CA 0.715 45.908 45.100 0.155 0.000 0.775 107 G HN 0.420 nan 8.290 nan 0.000 0.543 108 E N 0.253 120.505 120.200 0.087 0.000 2.038 108 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 108 E C 2.518 179.148 176.600 0.050 0.000 1.000 108 E CA 1.793 58.237 56.400 0.072 0.000 0.803 108 E CB -0.174 29.573 29.700 0.078 0.000 0.750 108 E HN 0.552 nan 8.360 nan 0.000 0.448 109 M N -0.579 119.057 119.600 0.060 0.000 2.374 109 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 109 M C 2.083 178.388 176.300 0.007 0.000 1.067 109 M CA 1.811 57.143 55.300 0.054 0.000 1.103 109 M CB -0.105 32.561 32.600 0.111 0.000 1.402 109 M HN -0.057 nan 8.290 nan 0.000 0.444 110 S N 0.484 116.173 115.700 -0.018 0.000 2.371 110 S HA 0.002 4.472 4.470 -0.000 0.000 0.219 110 S C 1.860 176.361 174.600 -0.166 0.000 1.040 110 S CA 1.005 59.151 58.200 -0.089 0.000 0.958 110 S CB -0.602 62.540 63.200 -0.097 0.000 0.860 110 S HN 0.561 nan 8.310 nan 0.000 0.487 111 V N -0.007 119.771 119.914 -0.227 0.000 2.649 111 V HA 0.082 4.202 4.120 -0.000 0.000 0.248 111 V C 2.227 178.252 176.094 -0.115 0.000 1.054 111 V CA 0.963 62.997 62.300 -0.443 0.000 1.073 111 V CB -0.705 30.710 31.823 -0.681 0.000 0.699 111 V HN 0.330 nan 8.190 nan 0.000 0.463 112 M N 0.670 120.253 119.600 -0.029 0.000 2.099 112 M HA 0.090 4.570 4.480 -0.000 0.000 0.262 112 M C 0.282 176.603 176.300 0.035 0.000 1.067 112 M CA 1.466 56.782 55.300 0.028 0.000 1.124 112 M CB -2.654 29.976 32.600 0.051 0.000 1.353 112 M HN 0.330 nan 8.290 nan 0.000 0.410 113 P HA -0.123 nan 4.420 nan 0.000 0.213 113 P C -1.266 176.053 177.300 0.031 0.000 1.170 113 P CA 1.847 64.961 63.100 0.022 0.000 0.902 113 P CB -1.532 30.172 31.700 0.007 0.000 0.789 114 P HA -0.097 nan 4.420 nan 0.000 0.221 114 P C 1.713 179.034 177.300 0.034 0.000 1.150 114 P CA 0.894 64.026 63.100 0.054 0.000 0.800 114 P CB -0.331 31.434 31.700 0.108 0.000 0.787 115 L N -0.611 120.675 121.223 0.104 0.000 1.989 115 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 115 L C 2.385 179.252 176.870 -0.004 0.000 1.071 115 L CA 2.178 57.019 54.840 0.002 0.000 0.749 115 L CB -1.219 40.819 42.059 -0.035 0.000 0.890 115 L HN -0.185 nan 8.230 nan 0.000 0.431 116 M N -0.787 118.829 119.600 0.027 0.000 2.175 116 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 116 M C 2.216 178.528 176.300 0.020 0.000 1.063 116 M CA 1.534 56.856 55.300 0.036 0.000 1.119 116 M CB -1.379 31.246 32.600 0.042 0.000 1.377 116 M HN 0.450 nan 8.290 nan 0.000 0.415 117 E N 0.389 120.593 120.200 0.006 0.000 2.070 117 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 117 E C 2.000 178.592 176.600 -0.014 0.000 1.004 117 E CA 1.669 58.065 56.400 -0.008 0.000 0.805 117 E CB 0.063 29.753 29.700 -0.016 0.000 0.744 117 E HN 0.444 nan 8.360 nan 0.000 0.451 118 A N 0.804 123.605 122.820 -0.031 0.000 1.902 118 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 118 A C 2.205 179.805 177.584 0.027 0.000 1.181 118 A CA 1.201 53.217 52.037 -0.036 0.000 0.623 118 A CB -0.645 18.289 19.000 -0.111 0.000 0.818 118 A HN 0.325 nan 8.150 nan 0.000 0.443 119 L N -0.798 120.456 121.223 0.052 0.000 2.201 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 119 L C 3.013 179.939 176.870 0.092 0.000 1.105 119 L CA 0.700 55.620 54.840 0.132 0.000 0.775 119 L CB -0.519 41.631 42.059 0.152 0.000 0.913 119 L HN 0.453 nan 8.230 nan 0.000 0.440 120 A N -0.260 122.584 122.820 0.039 0.000 1.908 120 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 120 A C 2.251 179.826 177.584 -0.016 0.000 1.181 120 A CA 1.397 53.434 52.037 -0.001 0.000 0.627 120 A CB -0.243 18.752 19.000 -0.009 0.000 0.818 120 A HN 0.401 nan 8.150 nan 0.000 0.445 121 Q N -0.698 119.106 119.800 0.007 0.000 2.212 121 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 121 Q C 2.046 178.077 176.000 0.052 0.000 0.950 121 Q CA 0.994 56.797 55.803 0.000 0.000 0.863 121 Q CB -0.182 28.558 28.738 0.005 0.000 0.944 121 Q HN 0.720 nan 8.270 nan 0.000 0.465 122 R N 0.002 120.590 120.500 0.147 0.000 2.128 122 R HA 0.306 4.646 4.340 -0.000 0.000 0.211 122 R C 0.396 176.902 176.300 0.343 0.000 1.067 122 R CA 0.852 57.143 56.100 0.317 0.000 1.010 122 R CB 0.602 31.168 30.300 0.442 0.000 0.922 122 R HN -0.007 nan 8.270 nan 0.000 0.457 123 A N 1.229 124.185 122.820 0.227 0.000 3.156 123 A HA 0.343 4.663 4.320 -0.000 0.000 0.311 123 A C -2.369 175.236 177.584 0.036 0.000 1.129 123 A CA -1.028 51.097 52.037 0.146 0.000 0.809 123 A CB 0.854 19.953 19.000 0.165 0.000 1.257 123 A HN -0.081 nan 8.150 nan 0.000 0.491 124 P HA -0.058 nan 4.420 nan 0.000 0.230 124 P C 0.635 177.656 177.300 -0.464 0.000 1.158 124 P CA 1.210 64.108 63.100 -0.336 0.000 0.769 124 P CB 0.087 31.473 31.700 -0.523 0.000 0.807 125 H N -1.741 117.358 119.070 0.049 0.000 2.986 125 H HA 0.230 4.786 4.556 -0.000 0.000 0.267 125 H C 1.213 176.585 175.328 0.074 0.000 1.072 125 H CA -0.399 55.675 56.048 0.043 0.000 1.202 125 H CB 0.350 30.118 29.762 0.011 0.000 1.535 125 H HN 0.218 nan 8.280 nan 0.000 0.522 126 I N 0.235 120.924 120.570 0.198 0.000 3.004 126 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 126 I C -0.265 175.978 176.117 0.211 0.000 1.144 126 I CA -0.397 61.051 61.300 0.247 0.000 1.353 126 I CB 0.840 39.097 38.000 0.427 0.000 1.417 126 I HN -0.134 nan 8.210 nan 0.000 0.602 127 Q N 3.784 123.705 119.800 0.203 0.000 2.309 127 Q HA 0.605 4.945 4.340 -0.000 0.000 0.264 127 Q C -1.110 175.027 176.000 0.229 0.000 1.008 127 Q CA -0.915 54.991 55.803 0.172 0.000 0.853 127 Q CB 2.793 31.598 28.738 0.112 0.000 1.314 127 Q HN 0.500 nan 8.270 nan 0.000 0.448 128 I N 1.725 122.417 120.570 0.203 0.000 2.441 128 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 128 I C -0.094 176.119 176.117 0.159 0.000 0.994 128 I CA -0.481 60.952 61.300 0.221 0.000 1.144 128 I CB 1.512 39.641 38.000 0.214 0.000 1.314 128 I HN 0.663 nan 8.210 nan 0.000 0.445 129 S N 2.866 118.659 115.700 0.155 0.000 2.541 129 S HA 0.817 5.287 4.470 -0.000 0.000 0.280 129 S C -0.362 174.311 174.600 0.121 0.000 1.112 129 S CA -0.626 57.644 58.200 0.118 0.000 0.925 129 S CB 2.224 65.477 63.200 0.088 0.000 1.067 129 S HN 0.715 nan 8.310 nan 0.000 0.479 130 T N 0.634 115.250 114.554 0.103 0.000 2.950 130 T HA 0.848 5.198 4.350 -0.000 0.000 0.288 130 T C -0.336 174.409 174.700 0.074 0.000 1.035 130 T CA -0.843 61.317 62.100 0.100 0.000 1.028 130 T CB 1.209 70.140 68.868 0.106 0.000 1.109 130 T HN 1.360 nan 8.240 nan 0.000 0.514 131 L N -1.753 119.511 121.223 0.068 0.000 2.600 131 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 131 L C -1.176 175.723 176.870 0.048 0.000 1.048 131 L CA -1.276 53.594 54.840 0.050 0.000 0.869 131 L CB 1.572 43.657 42.059 0.044 0.000 1.482 131 L HN 0.608 nan 8.230 nan 0.000 0.408 132 R N 1.196 121.718 120.500 0.035 0.000 2.410 132 R HA 0.419 4.759 4.340 -0.000 0.000 0.288 132 R C -1.725 174.591 176.300 0.027 0.000 1.051 132 R CA -1.758 54.363 56.100 0.035 0.000 1.021 132 R CB 0.922 31.237 30.300 0.026 0.000 1.032 132 R HN 0.494 nan 8.270 nan 0.000 0.481 133 P HA -0.114 nan 4.420 nan 0.000 0.216 133 P C 0.653 177.951 177.300 -0.005 0.000 1.153 133 P CA 1.264 64.363 63.100 -0.003 0.000 0.848 133 P CB 0.035 31.723 31.700 -0.021 0.000 0.787 137 N N 1.486 120.193 118.700 0.013 0.000 2.479 137 N HA 0.339 5.079 4.740 -0.000 0.000 0.285 137 N C 1.027 176.546 175.510 0.015 0.000 1.075 137 N CA -0.524 52.531 53.050 0.008 0.000 0.967 137 N CB 2.362 40.854 38.487 0.008 0.000 1.137 137 N HN 0.175 nan 8.380 nan 0.000 0.472 138 L N 4.095 125.317 121.223 -0.003 0.000 1.990 138 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 138 L C 2.118 179.017 176.870 0.049 0.000 1.072 138 L CA 1.967 56.806 54.840 -0.001 0.000 0.755 138 L CB -0.512 41.509 42.059 -0.063 0.000 0.889 138 L HN 0.590 nan 8.230 nan 0.000 0.432 139 K N -0.728 119.697 120.400 0.041 0.000 2.020 139 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 139 K C 2.183 178.920 176.600 0.228 0.000 1.050 139 K CA 2.204 58.605 56.287 0.190 0.000 0.929 139 K CB -0.251 32.323 32.500 0.124 0.000 0.714 139 K HN 0.497 nan 8.250 nan 0.000 0.443 140 E N 0.174 120.441 120.200 0.113 0.000 2.077 140 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 140 E C 1.336 177.965 176.600 0.048 0.000 0.989 140 E CA 1.533 57.974 56.400 0.067 0.000 0.800 140 E CB 0.111 29.837 29.700 0.043 0.000 0.746 140 E HN 0.271 nan 8.360 nan 0.000 0.452 141 D N -0.042 120.391 120.400 0.055 0.000 2.178 141 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 141 D C 1.941 178.267 176.300 0.045 0.000 0.974 141 D CA 0.956 54.980 54.000 0.040 0.000 0.841 141 D CB -0.084 40.737 40.800 0.035 0.000 0.953 141 D HN 0.339 nan 8.370 nan 0.000 0.478 142 M N 0.244 119.907 119.600 0.106 0.000 2.200 142 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 142 M C 2.263 178.577 176.300 0.024 0.000 1.066 142 M CA 0.941 56.332 55.300 0.152 0.000 1.127 142 M CB -0.089 32.754 32.600 0.404 0.000 1.379 142 M HN -0.101 nan 8.290 nan 0.000 0.420 143 E N 0.769 120.889 120.200 -0.134 0.000 2.047 143 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 143 E C 2.019 178.556 176.600 -0.105 0.000 0.987 143 E CA 1.725 57.844 56.400 -0.468 0.000 0.799 143 E CB -0.379 29.077 29.700 -0.406 0.000 0.752 143 E HN 0.747 nan 8.360 nan 0.000 0.449 144 S N -1.215 114.472 115.700 -0.021 0.000 2.423 144 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 144 S C 2.041 176.692 174.600 0.085 0.000 1.014 144 S CA 1.214 59.436 58.200 0.037 0.000 0.965 144 S CB -0.249 62.963 63.200 0.019 0.000 0.785 144 S HN 1.305 nan 8.310 nan 0.000 0.495 145 G N 0.460 109.263 108.800 0.005 0.000 2.159 145 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.227 145 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.227 145 G C 0.891 175.712 174.900 -0.133 0.000 0.986 145 G CA 0.240 45.218 45.100 -0.204 0.000 0.651 145 G HN 1.141 nan 8.290 nan 0.000 0.523 146 A N -0.866 121.925 122.820 -0.048 0.000 1.972 146 A HA 0.476 4.796 4.320 -0.000 0.000 0.219 146 A C 1.243 178.817 177.584 -0.018 0.000 1.169 146 A CA 1.910 53.932 52.037 -0.024 0.000 0.635 146 A CB 0.147 19.147 19.000 0.001 0.000 0.810 146 A HN 1.143 nan 8.150 nan 0.000 0.446 147 V N 0.805 120.710 119.914 -0.014 0.000 2.448 147 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 147 V C -0.025 176.068 176.094 -0.001 0.000 1.025 147 V CA -0.611 61.700 62.300 0.018 0.000 0.859 147 V CB 1.636 33.489 31.823 0.051 0.000 0.988 147 V HN 0.437 nan 8.190 nan 0.000 0.431 148 D N 3.510 123.924 120.400 0.024 0.000 2.162 148 D HA 0.160 4.800 4.640 -0.000 0.000 0.205 148 D C 0.184 176.541 176.300 0.095 0.000 0.964 148 D CA 1.242 55.256 54.000 0.023 0.000 0.847 148 D CB 0.774 41.670 40.800 0.160 0.000 0.988 148 D HN 0.288 nan 8.370 nan 0.000 0.480 149 L N -0.452 120.828 121.223 0.094 0.000 2.465 149 L HA 0.601 4.941 4.340 -0.000 0.000 0.257 149 L C -1.248 175.670 176.870 0.080 0.000 0.988 149 L CA -0.916 53.975 54.840 0.085 0.000 0.827 149 L CB 2.572 44.560 42.059 -0.118 0.000 1.397 149 L HN -0.195 nan 8.230 nan 0.000 0.410 150 A N 2.064 124.967 122.820 0.138 0.000 2.393 150 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 150 A C -1.794 175.899 177.584 0.182 0.000 1.050 150 A CA -0.410 51.703 52.037 0.127 0.000 0.724 150 A CB 1.945 20.995 19.000 0.083 0.000 1.248 150 A HN 0.529 nan 8.150 nan 0.000 0.424 151 L N 2.156 123.452 121.223 0.122 0.000 2.356 151 L HA 0.886 5.226 4.340 -0.000 0.000 0.277 151 L C 0.270 177.225 176.870 0.142 0.000 0.996 151 L CA 1.252 56.165 54.840 0.121 0.000 0.822 151 L CB 1.642 43.751 42.059 0.083 0.000 1.256 151 L HN 1.691 nan 8.230 nan 0.000 0.413 152 G N 3.425 112.327 108.800 0.169 0.000 2.373 152 G HA2 0.160 4.120 3.960 -0.000 0.000 0.250 152 G HA3 0.160 4.120 3.960 -0.000 0.000 0.250 152 G C -2.186 172.816 174.900 0.169 0.000 1.304 152 G CA -0.630 44.551 45.100 0.134 0.000 0.948 152 G HN 0.616 nan 8.290 nan 0.000 0.474 153 L N 1.043 122.320 121.223 0.090 0.000 2.297 153 L HA 0.773 5.113 4.340 -0.000 0.000 0.277 153 L C -0.672 176.184 176.870 -0.023 0.000 1.040 153 L CA -0.396 54.484 54.840 0.067 0.000 0.867 153 L CB 0.547 42.621 42.059 0.024 0.000 1.244 153 L HN 0.407 nan 8.230 nan 0.000 0.433 154 L N 7.611 128.772 121.223 -0.103 0.000 2.457 154 L HA 0.409 4.749 4.340 -0.000 0.000 0.252 154 L C -1.432 175.224 176.870 -0.357 0.000 1.132 154 L CA -1.030 53.592 54.840 -0.364 0.000 0.938 154 L CB 1.258 42.878 42.059 -0.731 0.000 1.246 154 L HN 0.389 nan 8.230 nan 0.000 0.476 155 P HA -0.158 nan 4.420 nan 0.000 0.218 155 P C 0.901 178.106 177.300 -0.159 0.000 1.149 155 P CA 1.214 64.243 63.100 -0.118 0.000 0.817 155 P CB 0.511 32.166 31.700 -0.075 0.000 0.785 156 E N -0.212 119.860 120.200 -0.213 0.000 2.274 156 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 156 E C 0.724 177.150 176.600 -0.289 0.000 0.996 156 E CA 0.259 56.538 56.400 -0.202 0.000 0.840 156 E CB -0.157 29.436 29.700 -0.179 0.000 0.772 156 E HN 0.376 nan 8.360 nan 0.000 0.491 157 L N 2.347 123.264 121.223 -0.511 0.000 2.385 157 L HA 0.037 4.377 4.340 -0.000 0.000 0.285 157 L C 1.095 177.783 176.870 -0.303 0.000 1.125 157 L CA -0.121 54.228 54.840 -0.818 0.000 0.890 157 L CB 0.315 41.532 42.059 -1.403 0.000 1.251 157 L HN 0.004 nan 8.230 nan 0.000 0.445 158 Q N 0.994 120.772 119.800 -0.035 0.000 2.061 158 Q HA 0.228 4.568 4.340 -0.000 0.000 0.159 158 Q C 0.266 176.359 176.000 0.156 0.000 0.530 158 Q CA 0.236 56.078 55.803 0.066 0.000 0.728 158 Q CB 0.241 28.986 28.738 0.012 0.000 1.004 158 Q HN 0.429 nan 8.270 nan 0.000 0.426 159 T N 0.988 115.624 114.554 0.135 0.000 2.814 159 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 159 T C 0.754 175.481 174.700 0.044 0.000 0.956 159 T CA 1.016 63.146 62.100 0.051 0.000 1.123 159 T CB 0.513 69.395 68.868 0.024 0.000 0.902 159 T HN 0.679 nan 8.240 nan 0.000 0.528 160 G N 2.736 111.432 108.800 -0.174 0.000 2.175 160 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 160 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 160 G C -0.086 174.289 174.900 -0.876 0.000 0.982 160 G CA -0.526 44.264 45.100 -0.518 0.000 0.641 160 G HN 0.606 nan 8.290 nan 0.000 0.527 161 F N -0.025 119.762 119.950 -0.272 0.000 2.495 161 F HA 0.780 5.307 4.527 -0.000 0.000 0.327 161 F C 0.206 175.798 175.800 -0.346 0.000 1.103 161 F CA -1.280 56.610 58.000 -0.184 0.000 0.949 161 F CB 1.337 40.335 39.000 -0.004 0.000 1.142 161 F HN -0.061 nan 8.300 nan 0.000 0.457 162 F N 1.684 121.346 119.950 -0.481 0.000 2.399 162 F HA 0.546 5.073 4.527 -0.000 0.000 0.328 162 F C 0.046 175.236 175.800 -1.017 0.000 1.084 162 F CA -0.554 56.918 58.000 -0.879 0.000 1.053 162 F CB 1.493 39.589 39.000 -1.507 0.000 1.209 162 F HN 0.432 nan 8.300 nan 0.000 0.502 163 Q N 1.574 120.970 119.800 -0.675 0.000 2.456 163 Q HA 0.746 5.086 4.340 -0.000 0.000 0.284 163 Q C -1.552 174.203 176.000 -0.408 0.000 1.061 163 Q CA -1.405 53.968 55.803 -0.717 0.000 0.799 163 Q CB 3.148 31.390 28.738 -0.827 0.000 1.445 163 Q HN 0.720 nan 8.270 nan 0.000 0.411 164 R N 0.751 121.087 120.500 -0.273 0.000 2.548 164 R HA 0.461 4.801 4.340 -0.000 0.000 0.280 164 R C -1.670 174.545 176.300 -0.141 0.000 1.061 164 R CA -0.734 55.327 56.100 -0.064 0.000 0.915 164 R CB 1.896 32.320 30.300 0.206 0.000 1.210 164 R HN 0.716 nan 8.270 nan 0.000 0.442 165 R N 3.831 124.260 120.500 -0.118 0.000 2.370 165 R HA 0.143 4.483 4.340 -0.000 0.000 0.309 165 R C -0.243 175.993 176.300 -0.106 0.000 1.059 165 R CA 0.008 56.026 56.100 -0.136 0.000 0.981 165 R CB 0.487 30.731 30.300 -0.092 0.000 0.972 165 R HN 0.739 nan 8.270 nan 0.000 0.437 166 L N 5.103 126.203 121.223 -0.205 0.000 2.276 166 L HA 0.450 4.790 4.340 -0.000 0.000 0.194 166 L C 0.087 176.935 176.870 -0.036 0.000 1.099 166 L CA 1.358 56.111 54.840 -0.145 0.000 0.800 166 L CB -0.386 41.500 42.059 -0.289 0.000 0.994 166 L HN 0.774 nan 8.230 nan 0.000 0.475 167 F N -3.117 116.820 119.950 -0.021 0.000 2.831 167 F HA 0.630 5.157 4.527 -0.000 0.000 0.318 167 F C -0.624 175.105 175.800 -0.119 0.000 1.174 167 F CA -1.597 56.370 58.000 -0.055 0.000 0.918 167 F CB 0.983 39.951 39.000 -0.053 0.000 1.364 167 F HN -0.380 nan 8.300 nan 0.000 0.475 168 R N 0.252 120.876 120.500 0.206 0.000 2.637 168 R HA 0.417 4.757 4.340 -0.000 0.000 0.291 168 R C -1.335 174.980 176.300 0.026 0.000 0.963 168 R CA -1.139 55.002 56.100 0.069 0.000 0.901 168 R CB 1.312 31.650 30.300 0.064 0.000 1.160 168 R HN 0.567 nan 8.270 nan 0.000 0.457 169 H N 1.989 121.148 119.070 0.149 0.000 2.580 169 H HA 0.196 4.752 4.556 -0.000 0.000 0.322 169 H C -0.171 175.103 175.328 -0.090 0.000 1.082 169 H CA -0.089 55.954 56.048 -0.009 0.000 1.383 169 H CB 1.306 31.036 29.762 -0.054 0.000 1.450 169 H HN 0.283 nan 8.280 nan 0.000 0.505 170 R N 2.838 123.321 120.500 -0.028 0.000 2.562 170 R HA 0.274 4.614 4.340 -0.000 0.000 0.298 170 R C -1.331 174.857 176.300 -0.187 0.000 0.961 170 R CA -0.623 55.464 56.100 -0.023 0.000 0.881 170 R CB 0.793 31.113 30.300 0.034 0.000 1.159 170 R HN 0.411 nan 8.270 nan 0.000 0.450 171 Y N 3.569 123.927 120.300 0.097 0.000 2.313 171 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 171 Y C 0.351 176.341 175.900 0.151 0.000 1.071 171 Y CA -0.260 57.894 58.100 0.091 0.000 1.169 171 Y CB 1.637 40.088 38.460 -0.015 0.000 1.192 171 Y HN 0.379 nan 8.280 nan 0.000 0.487 172 V N -0.837 119.271 119.914 0.324 0.000 3.126 172 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 172 V C -0.583 175.763 176.094 0.420 0.000 1.138 172 V CA -1.448 61.041 62.300 0.315 0.000 1.034 172 V CB 1.513 33.432 31.823 0.159 0.000 1.075 172 V HN 0.798 nan 8.190 nan 0.000 0.442 173 C N 2.985 122.462 119.300 0.296 0.000 2.369 173 C HA 0.748 5.208 4.460 -0.000 0.000 0.358 173 C C 0.099 175.218 174.990 0.215 0.000 1.274 173 C CA -0.171 59.029 59.018 0.303 0.000 1.935 173 C CB 0.207 28.112 27.740 0.274 0.000 2.431 173 C HN 0.981 nan 8.230 nan 0.000 0.545 174 M N 4.657 124.388 119.600 0.219 0.000 2.465 174 M HA 0.809 5.289 4.480 -0.000 0.000 0.316 174 M C -1.257 175.121 176.300 0.129 0.000 1.121 174 M CA -0.221 55.088 55.300 0.015 0.000 0.934 174 M CB 1.156 33.808 32.600 0.086 0.000 1.692 174 M HN 0.787 nan 8.290 nan 0.000 0.444 175 F N 0.722 120.709 119.950 0.062 0.000 2.713 175 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 175 F C -1.000 174.860 175.800 0.099 0.000 1.141 175 F CA -1.470 56.566 58.000 0.059 0.000 0.939 175 F CB 0.751 39.715 39.000 -0.060 0.000 1.325 175 F HN 0.642 nan 8.300 nan 0.000 0.453 176 R N 0.754 121.452 120.500 0.330 0.000 2.623 176 R HA 0.295 4.635 4.340 -0.000 0.000 0.271 176 R C 0.576 177.029 176.300 0.255 0.000 1.043 176 R CA -0.433 55.797 56.100 0.218 0.000 1.083 176 R CB 0.869 31.254 30.300 0.141 0.000 0.974 176 R HN 0.665 nan 8.270 nan 0.000 0.436 177 K N 1.247 121.731 120.400 0.141 0.000 2.077 177 K HA -0.140 4.180 4.320 -0.000 0.000 0.213 177 K C 0.487 177.189 176.600 0.170 0.000 1.051 177 K CA 2.244 58.607 56.287 0.126 0.000 0.929 177 K CB -0.506 32.042 32.500 0.080 0.000 0.715 177 K HN 0.777 nan 8.250 nan 0.000 0.451 178 D N -0.572 119.908 120.400 0.135 0.000 2.722 178 D HA 0.032 4.672 4.640 -0.000 0.000 0.239 178 D C -0.093 176.272 176.300 0.108 0.000 1.249 178 D CA -0.163 53.900 54.000 0.104 0.000 0.830 178 D CB -0.457 40.371 40.800 0.046 0.000 1.025 178 D HN 0.354 nan 8.370 nan 0.000 0.486 179 H N 2.789 121.919 119.070 0.100 0.000 3.034 179 H HA -0.009 4.547 4.556 -0.000 0.000 0.324 179 H C -1.111 174.213 175.328 -0.006 0.000 1.015 179 H CA -0.600 55.478 56.048 0.051 0.000 1.429 179 H CB 1.510 31.316 29.762 0.073 0.000 1.429 179 H HN -0.011 nan 8.280 nan 0.000 0.585 180 P HA -0.123 nan 4.420 nan 0.000 0.218 180 P C 0.872 178.215 177.300 0.072 0.000 1.149 180 P CA 1.546 64.626 63.100 -0.033 0.000 0.817 180 P CB 0.465 32.092 31.700 -0.121 0.000 0.785 181 S N -2.299 113.537 115.700 0.227 0.000 2.663 181 S HA 0.404 4.874 4.470 -0.000 0.000 0.247 181 S C 1.097 175.651 174.600 -0.076 0.000 1.074 181 S CA 0.037 58.282 58.200 0.075 0.000 0.955 181 S CB -0.555 62.669 63.200 0.041 0.000 0.901 181 S HN 0.199 nan 8.310 nan 0.000 0.505 182 A N 1.983 124.629 122.820 -0.290 0.000 2.520 182 A HA 0.552 4.872 4.320 -0.000 0.000 0.245 182 A C -0.020 177.247 177.584 -0.528 0.000 1.072 182 A CA 0.220 51.766 52.037 -0.820 0.000 0.761 182 A CB -0.031 17.799 19.000 -1.950 0.000 1.004 182 A HN 0.430 nan 8.150 nan 0.000 0.499 183 K N 0.874 121.063 120.400 -0.352 0.000 2.221 183 K HA 0.613 4.933 4.320 -0.000 0.000 0.243 183 K C -0.304 176.332 176.600 0.059 0.000 0.968 183 K CA -0.257 55.981 56.287 -0.082 0.000 0.846 183 K CB 1.952 34.429 32.500 -0.039 0.000 1.141 183 K HN 0.596 nan 8.250 nan 0.000 0.434 184 S N 2.106 117.903 115.700 0.162 0.000 2.478 184 S HA 0.534 5.004 4.470 -0.000 0.000 0.312 184 S C -2.473 172.182 174.600 0.090 0.000 1.094 184 S CA -1.425 56.876 58.200 0.168 0.000 1.081 184 S CB 0.524 63.846 63.200 0.203 0.000 1.007 184 S HN 0.442 nan 8.310 nan 0.000 0.475 185 P HA 0.178 nan 4.420 nan 0.000 0.276 185 P C -0.473 176.856 177.300 0.049 0.000 1.243 185 P CA -0.401 62.739 63.100 0.066 0.000 0.768 185 P CB 0.445 32.172 31.700 0.046 0.000 0.856 186 M N 2.877 122.510 119.600 0.055 0.000 2.228 186 M HA 0.115 4.595 4.480 -0.000 0.000 0.351 186 M C 0.504 176.810 176.300 0.010 0.000 1.233 186 M CA -0.033 55.276 55.300 0.016 0.000 1.129 186 M CB 0.520 33.134 32.600 0.023 0.000 1.604 186 M HN 0.543 nan 8.290 nan 0.000 0.457 187 S N 4.673 120.380 115.700 0.011 0.000 2.603 187 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 187 S C 0.990 175.618 174.600 0.046 0.000 1.317 187 S CA -0.944 57.268 58.200 0.020 0.000 1.012 187 S CB 1.046 64.257 63.200 0.018 0.000 0.926 187 S HN 0.953 nan 8.310 nan 0.000 0.539 188 L N 0.853 122.099 121.223 0.038 0.000 2.131 188 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 188 L C 2.738 179.689 176.870 0.135 0.000 1.092 188 L CA 1.639 56.520 54.840 0.070 0.000 0.759 188 L CB -0.444 41.637 42.059 0.036 0.000 0.903 188 L HN 0.937 nan 8.230 nan 0.000 0.435 189 K N -0.275 120.175 120.400 0.084 0.000 2.026 189 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 189 K C 2.098 178.742 176.600 0.075 0.000 1.048 189 K CA 1.725 58.055 56.287 0.072 0.000 0.929 189 K CB -0.061 32.463 32.500 0.040 0.000 0.713 189 K HN 0.304 nan 8.250 nan 0.000 0.439 190 Q N -0.253 119.583 119.800 0.059 0.000 2.050 190 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 190 Q C 1.954 177.984 176.000 0.051 0.000 0.980 190 Q CA 1.758 57.574 55.803 0.022 0.000 0.840 190 Q CB -0.261 28.461 28.738 -0.026 0.000 0.898 190 Q HN 0.350 nan 8.270 nan 0.000 0.424 191 F N 0.668 120.596 119.950 -0.037 0.000 2.111 191 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 191 F C 2.208 178.092 175.800 0.140 0.000 1.088 191 F CA 2.028 60.043 58.000 0.025 0.000 1.243 191 F CB -0.320 38.689 39.000 0.016 0.000 0.996 191 F HN 0.039 nan 8.300 nan 0.000 0.483 192 S N -0.557 115.256 115.700 0.188 0.000 2.436 192 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 192 S C 1.725 176.349 174.600 0.039 0.000 1.014 192 S CA 1.042 59.302 58.200 0.099 0.000 0.950 192 S CB -0.249 63.022 63.200 0.119 0.000 0.784 192 S HN 0.525 nan 8.310 nan 0.000 0.504 193 E N 0.484 120.694 120.200 0.018 0.000 2.076 193 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 193 E C 0.160 176.737 176.600 -0.039 0.000 0.979 193 E CA 0.352 56.748 56.400 -0.008 0.000 0.807 193 E CB 0.018 29.710 29.700 -0.013 0.000 0.761 193 E HN 0.245 nan 8.360 nan 0.000 0.454 194 L N 1.804 122.968 121.223 -0.097 0.000 2.474 194 L HA 0.126 4.466 4.340 -0.000 0.000 0.259 194 L C 0.594 177.339 176.870 -0.208 0.000 1.232 194 L CA 0.794 55.528 54.840 -0.177 0.000 0.821 194 L CB -0.074 41.807 42.059 -0.296 0.000 1.108 194 L HN 0.079 nan 8.230 nan 0.000 0.495 195 E N 0.178 120.252 120.200 -0.208 0.000 2.214 195 E HA 0.350 4.700 4.350 -0.000 0.000 0.274 195 E C -0.831 175.584 176.600 -0.308 0.000 0.977 195 E CA -0.554 55.765 56.400 -0.135 0.000 0.827 195 E CB 1.366 31.035 29.700 -0.051 0.000 1.130 195 E HN 0.450 nan 8.360 nan 0.000 0.394 196 H N 0.231 119.245 119.070 -0.093 0.000 2.622 196 H HA 0.322 4.878 4.556 -0.000 0.000 0.363 196 H C -0.540 174.763 175.328 -0.042 0.000 1.151 196 H CA -0.948 55.050 56.048 -0.084 0.000 1.184 196 H CB 1.920 31.603 29.762 -0.131 0.000 1.643 196 H HN 0.263 nan 8.280 nan 0.000 0.531 197 V N 0.392 120.353 119.914 0.079 0.000 2.394 197 V HA 0.695 4.815 4.120 -0.000 0.000 0.282 197 V C 0.559 176.682 176.094 0.048 0.000 1.031 197 V CA -0.687 61.641 62.300 0.046 0.000 0.881 197 V CB 1.005 32.841 31.823 0.022 0.000 0.982 197 V HN 0.841 nan 8.190 nan 0.000 0.451 198 G N 2.227 111.026 108.800 -0.003 0.000 2.417 198 G HA2 0.593 4.553 3.960 -0.000 0.000 0.334 198 G HA3 0.593 4.553 3.960 -0.000 0.000 0.334 198 G C -1.022 173.794 174.900 -0.140 0.000 1.150 198 G CA -0.784 44.292 45.100 -0.041 0.000 0.923 198 G HN 1.205 nan 8.290 nan 0.000 0.485 199 V N 2.783 122.565 119.914 -0.220 0.000 2.409 199 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 199 V C 0.831 176.738 176.094 -0.311 0.000 1.020 199 V CA -0.420 61.630 62.300 -0.416 0.000 0.848 199 V CB 1.472 32.708 31.823 -0.979 0.000 0.990 199 V HN 0.545 nan 8.190 nan 0.000 0.430 200 V N 5.986 125.731 119.914 -0.282 0.000 2.307 200 V HA 0.019 4.139 4.120 -0.000 0.000 0.245 200 V C 1.749 177.752 176.094 -0.151 0.000 1.045 200 V CA 1.426 63.610 62.300 -0.193 0.000 1.024 200 V CB -1.022 30.686 31.823 -0.192 0.000 0.651 200 V HN 1.796 nan 8.190 nan 0.000 0.449 201 A N -0.083 122.618 122.820 -0.198 0.000 2.610 201 A HA -0.204 4.116 4.320 -0.000 0.000 0.299 201 A C 0.095 177.702 177.584 0.039 0.000 1.487 201 A CA 0.573 52.606 52.037 -0.007 0.000 0.743 201 A CB -1.915 17.183 19.000 0.165 0.000 1.070 201 A HN 0.593 nan 8.150 nan 0.000 0.439 202 L N 0.749 121.960 121.223 -0.020 0.000 2.525 202 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 202 L C 1.005 177.897 176.870 0.037 0.000 1.218 202 L CA 1.590 56.428 54.840 -0.003 0.000 0.878 202 L CB -0.190 41.856 42.059 -0.022 0.000 1.127 202 L HN 0.659 nan 8.230 nan 0.000 0.492 203 N N 1.262 119.973 118.700 0.018 0.000 2.747 203 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 203 N C -0.228 175.297 175.510 0.024 0.000 1.107 203 N CA 1.162 54.220 53.050 0.014 0.000 0.707 203 N CB -1.725 36.770 38.487 0.014 0.000 1.054 203 N HN 0.969 nan 8.380 nan 0.000 0.555 204 T N -6.157 108.417 114.554 0.033 0.000 2.887 204 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 204 T C 1.482 176.156 174.700 -0.042 0.000 1.087 204 T CA -0.160 61.949 62.100 0.016 0.000 1.009 204 T CB 1.828 70.763 68.868 0.112 0.000 1.203 204 T HN -0.051 nan 8.240 nan 0.000 0.518 205 G N -0.103 108.611 108.800 -0.142 0.000 2.422 205 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 205 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 205 G C 1.346 176.188 174.900 -0.097 0.000 1.146 205 G CA 0.762 45.784 45.100 -0.130 0.000 0.769 205 G HN 0.929 nan 8.290 nan 0.000 0.547 206 H N 0.758 119.936 119.070 0.179 0.000 2.422 206 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 206 H C 2.799 178.168 175.328 0.069 0.000 1.098 206 H CA 1.033 57.204 56.048 0.205 0.000 1.315 206 H CB -0.915 29.067 29.762 0.368 0.000 1.382 206 H HN 0.381 nan 8.280 nan 0.000 0.523 207 G N 1.142 110.011 108.800 0.114 0.000 2.501 207 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 207 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 207 G C 1.445 176.334 174.900 -0.017 0.000 1.114 207 G CA 0.346 45.464 45.100 0.029 0.000 0.757 207 G HN 0.349 nan 8.290 nan 0.000 0.559 208 E N 0.122 120.301 120.200 -0.035 0.000 2.442 208 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 208 E C 2.647 179.189 176.600 -0.098 0.000 1.030 208 E CA -0.036 56.327 56.400 -0.061 0.000 0.869 208 E CB 0.072 29.735 29.700 -0.061 0.000 0.857 208 E HN 0.321 nan 8.360 nan 0.000 0.505 209 V N 1.852 121.687 119.914 -0.132 0.000 2.287 209 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 209 V C 2.255 178.290 176.094 -0.099 0.000 1.053 209 V CA 2.258 64.448 62.300 -0.183 0.000 1.027 209 V CB -0.516 31.164 31.823 -0.238 0.000 0.646 209 V HN 0.203 nan 8.190 nan 0.000 0.447 210 D N 0.547 120.908 120.400 -0.064 0.000 2.103 210 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 210 D C 2.205 178.478 176.300 -0.044 0.000 0.997 210 D CA 1.915 55.887 54.000 -0.047 0.000 0.833 210 D CB -0.702 40.068 40.800 -0.049 0.000 0.961 210 D HN 0.331 nan 8.370 nan 0.000 0.447 211 G N 0.143 108.914 108.800 -0.047 0.000 2.469 211 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 211 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 211 G C 1.868 176.743 174.900 -0.041 0.000 1.136 211 G CA 0.920 45.996 45.100 -0.040 0.000 0.759 211 G HN 0.367 nan 8.290 nan 0.000 0.562 212 L N -0.254 120.935 121.223 -0.057 0.000 2.017 212 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 212 L C 2.946 179.790 176.870 -0.045 0.000 1.073 212 L CA 0.675 55.478 54.840 -0.060 0.000 0.745 212 L CB -0.366 41.635 42.059 -0.096 0.000 0.894 212 L HN 0.197 nan 8.230 nan 0.000 0.432 213 L N -0.622 120.579 121.223 -0.036 0.000 2.017 213 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 213 L C 2.640 179.514 176.870 0.006 0.000 1.073 213 L CA 1.385 56.228 54.840 0.005 0.000 0.745 213 L CB -0.623 41.471 42.059 0.058 0.000 0.894 213 L HN 0.348 nan 8.230 nan 0.000 0.432 214 E N 0.776 120.971 120.200 -0.009 0.000 2.023 214 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 214 E C 2.362 178.957 176.600 -0.010 0.000 1.003 214 E CA 1.433 57.826 56.400 -0.012 0.000 0.809 214 E CB 0.008 29.695 29.700 -0.022 0.000 0.755 214 E HN 0.362 nan 8.360 nan 0.000 0.449 215 R N -0.179 120.312 120.500 -0.015 0.000 2.127 215 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 215 R C 2.204 178.499 176.300 -0.009 0.000 1.134 215 R CA 1.036 57.128 56.100 -0.013 0.000 0.975 215 R CB -0.274 30.015 30.300 -0.018 0.000 0.865 215 R HN 0.180 nan 8.270 nan 0.000 0.447 216 A N 0.182 122.997 122.820 -0.007 0.000 2.235 216 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 216 A C 1.404 178.993 177.584 0.008 0.000 1.172 216 A CA 0.757 52.794 52.037 -0.001 0.000 0.786 216 A CB -0.190 18.808 19.000 -0.004 0.000 0.804 216 A HN 0.461 nan 8.150 nan 0.000 0.479 217 G N -0.732 108.073 108.800 0.009 0.000 2.160 217 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 217 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 217 G C 0.066 174.982 174.900 0.027 0.000 1.008 217 G CA 0.322 45.429 45.100 0.013 0.000 0.724 217 G HN 0.508 nan 8.290 nan 0.000 0.514 218 I N 1.242 121.836 120.570 0.041 0.000 2.322 218 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 218 I C 1.059 177.212 176.117 0.059 0.000 1.060 218 I CA 0.094 61.442 61.300 0.080 0.000 1.309 218 I CB 0.735 38.816 38.000 0.134 0.000 1.415 218 I HN 0.289 nan 8.210 nan 0.000 0.492 219 K N 7.221 127.648 120.400 0.044 0.000 2.298 219 K HA 0.504 4.824 4.320 -0.000 0.000 0.280 219 K C -0.110 176.461 176.600 -0.048 0.000 1.032 219 K CA -0.307 55.980 56.287 0.001 0.000 0.958 219 K CB 0.477 32.981 32.500 0.006 0.000 0.978 219 K HN 0.679 nan 8.250 nan 0.000 0.472 220 R N 1.501 121.922 120.500 -0.131 0.000 2.575 220 R HA 0.284 4.624 4.340 -0.000 0.000 0.293 220 R C -0.689 175.528 176.300 -0.139 0.000 0.983 220 R CA -0.954 54.964 56.100 -0.303 0.000 0.887 220 R CB 2.017 31.911 30.300 -0.678 0.000 1.184 220 R HN 0.738 nan 8.270 nan 0.000 0.445 221 R N 3.011 123.500 120.500 -0.018 0.000 2.387 221 R HA 0.146 4.486 4.340 -0.000 0.000 0.321 221 R C -0.049 176.281 176.300 0.049 0.000 1.174 221 R CA -0.041 56.073 56.100 0.023 0.000 1.002 221 R CB 0.311 30.632 30.300 0.035 0.000 1.028 221 R HN 0.191 nan 8.270 nan 0.000 0.482 222 M N 3.776 123.373 119.600 -0.005 0.000 3.237 222 M HA 0.063 4.543 4.480 -0.000 0.000 0.266 222 M C 1.317 177.621 176.300 0.007 0.000 1.456 222 M CA 0.027 55.328 55.300 0.001 0.000 1.593 222 M CB 0.166 32.746 32.600 -0.033 0.000 1.129 222 M HN 0.390 nan 8.290 nan 0.000 0.547 223 R N 2.348 122.862 120.500 0.023 0.000 2.081 223 R HA 0.091 4.431 4.340 -0.000 0.000 0.235 223 R C 0.163 176.462 176.300 -0.001 0.000 1.131 223 R CA 1.319 57.423 56.100 0.007 0.000 0.960 223 R CB 0.304 30.607 30.300 0.005 0.000 0.856 223 R HN 0.614 nan 8.270 nan 0.000 0.436 224 L N 0.006 121.230 121.223 0.001 0.000 2.422 224 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 224 L C -1.638 175.218 176.870 -0.024 0.000 0.984 224 L CA -1.082 53.751 54.840 -0.012 0.000 0.819 224 L CB 2.324 44.377 42.059 -0.010 0.000 1.330 224 L HN -0.159 nan 8.230 nan 0.000 0.410 225 V N 4.932 124.821 119.914 -0.041 0.000 2.531 225 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 225 V C -0.246 175.797 176.094 -0.085 0.000 1.034 225 V CA -0.516 61.744 62.300 -0.067 0.000 0.865 225 V CB 2.017 33.800 31.823 -0.067 0.000 0.995 225 V HN 0.594 nan 8.190 nan 0.000 0.424 226 V N 3.447 123.288 119.914 -0.123 0.000 2.919 226 V HA 0.674 4.794 4.120 -0.000 0.000 0.316 226 V C -1.915 174.043 176.094 -0.228 0.000 1.077 226 V CA -1.865 60.351 62.300 -0.140 0.000 0.977 226 V CB 2.003 33.754 31.823 -0.119 0.000 1.039 226 V HN 0.590 nan 8.190 nan 0.000 0.441 227 P HA 0.097 nan 4.420 nan 0.000 0.227 227 P C 0.085 176.919 177.300 -0.777 0.000 1.161 227 P CA 1.197 63.997 63.100 -0.499 0.000 0.788 227 P CB 0.126 31.521 31.700 -0.509 0.000 0.822 228 H N -3.137 115.810 119.070 -0.205 0.000 2.942 228 H HA 0.253 4.809 4.556 -0.000 0.000 0.316 228 H C 0.049 175.188 175.328 -0.314 0.000 1.323 228 H CA -0.677 55.243 56.048 -0.212 0.000 1.144 228 H CB 0.187 29.924 29.762 -0.041 0.000 1.866 228 H HN -0.221 nan 8.280 nan 0.000 0.545 229 F N 0.210 120.144 119.950 -0.027 0.000 2.743 229 F HA 0.107 4.634 4.527 -0.000 0.000 0.297 229 F C 2.471 178.243 175.800 -0.046 0.000 1.131 229 F CA 0.186 58.045 58.000 -0.235 0.000 1.426 229 F CB 0.140 38.750 39.000 -0.650 0.000 1.116 229 F HN 0.429 nan 8.300 nan 0.000 0.583 230 I N 0.354 121.038 120.570 0.190 0.000 2.185 230 I HA -0.369 3.801 4.170 -0.000 0.000 0.246 230 I C 2.197 178.397 176.117 0.138 0.000 1.088 230 I CA 1.846 63.257 61.300 0.185 0.000 1.347 230 I CB -0.009 38.065 38.000 0.124 0.000 1.041 230 I HN 0.086 nan 8.210 nan 0.000 0.415 231 A N 0.117 122.983 122.820 0.076 0.000 2.275 231 A HA 0.122 4.441 4.320 -0.000 0.000 0.212 231 A C 1.895 179.473 177.584 -0.011 0.000 1.201 231 A CA 0.004 52.049 52.037 0.013 0.000 0.843 231 A CB -0.403 18.602 19.000 0.008 0.000 0.873 231 A HN 0.432 nan 8.150 nan 0.000 0.492 232 I N 0.341 120.959 120.570 0.080 0.000 2.179 232 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 232 I C 2.636 178.762 176.117 0.016 0.000 1.088 232 I CA 1.633 63.003 61.300 0.117 0.000 1.357 232 I CB -1.820 36.352 38.000 0.287 0.000 1.051 232 I HN 0.338 nan 8.210 nan 0.000 0.409 233 G N 2.291 111.005 108.800 -0.143 0.000 2.514 233 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 233 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 233 G C -0.523 173.928 174.900 -0.749 0.000 1.198 233 G CA 0.843 45.566 45.100 -0.628 0.000 0.780 233 G HN 0.313 nan 8.290 nan 0.000 0.565 234 P HA -0.009 nan 4.420 nan 0.000 0.217 234 P C 1.891 179.160 177.300 -0.052 0.000 1.150 234 P CA 0.704 63.613 63.100 -0.318 0.000 0.832 234 P CB -0.068 31.517 31.700 -0.192 0.000 0.787 235 I N -1.163 119.373 120.570 -0.056 0.000 2.179 235 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 235 I C 2.352 178.497 176.117 0.046 0.000 1.088 235 I CA 1.364 62.670 61.300 0.010 0.000 1.357 235 I CB -0.689 37.316 38.000 0.008 0.000 1.051 235 I HN -0.136 nan 8.210 nan 0.000 0.409 236 L N -0.355 120.902 121.223 0.057 0.000 2.083 236 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 236 L C 2.699 179.645 176.870 0.125 0.000 1.083 236 L CA 1.457 56.360 54.840 0.105 0.000 0.752 236 L CB -0.974 41.160 42.059 0.126 0.000 0.899 236 L HN 0.335 nan 8.230 nan 0.000 0.433 237 H N 0.045 119.146 119.070 0.053 0.000 2.352 237 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 237 H C 2.072 177.441 175.328 0.068 0.000 1.097 237 H CA 1.932 58.034 56.048 0.090 0.000 1.311 237 H CB 0.192 30.041 29.762 0.144 0.000 1.377 237 H HN 0.139 nan 8.280 nan 0.000 0.504 238 S N -0.647 115.086 115.700 0.055 0.000 2.556 238 S HA 0.109 4.579 4.470 -0.000 0.000 0.216 238 S C 0.321 174.907 174.600 -0.023 0.000 0.970 238 S CA 0.361 58.562 58.200 0.001 0.000 0.912 238 S CB 0.292 63.537 63.200 0.074 0.000 0.790 238 S HN 0.704 nan 8.310 nan 0.000 0.504 239 T N -1.633 112.912 114.554 -0.014 0.000 2.778 239 T HA 0.453 4.803 4.350 -0.000 0.000 0.293 239 T C -1.197 173.492 174.700 -0.018 0.000 1.144 239 T CA -0.705 61.385 62.100 -0.017 0.000 1.010 239 T CB 1.365 70.237 68.868 0.007 0.000 1.325 239 T HN -0.245 nan 8.240 nan 0.000 0.515 240 D N 0.410 120.785 120.400 -0.042 0.000 2.388 240 D HA 0.289 4.929 4.640 -0.000 0.000 0.221 240 D C 0.121 176.517 176.300 0.160 0.000 1.133 240 D CA -0.227 53.739 54.000 -0.056 0.000 0.831 240 D CB -0.027 40.620 40.800 -0.256 0.000 0.962 240 D HN 0.193 nan 8.370 nan 0.000 0.502 241 L N 1.431 122.705 121.223 0.085 0.000 2.483 241 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 241 L C 0.699 177.607 176.870 0.064 0.000 1.220 241 L CA -0.186 54.678 54.840 0.040 0.000 0.833 241 L CB 0.175 42.251 42.059 0.029 0.000 1.102 241 L HN 0.091 nan 8.230 nan 0.000 0.490 242 I N -0.510 120.016 120.570 -0.074 0.000 2.846 242 I HA 0.928 5.098 4.170 -0.000 0.000 0.307 242 I C -0.547 175.595 176.117 0.042 0.000 1.053 242 I CA -0.843 60.446 61.300 -0.018 0.000 1.050 242 I CB 2.185 40.088 38.000 -0.161 0.000 1.239 242 I HN 0.556 nan 8.210 nan 0.000 0.439 243 A N 2.408 125.343 122.820 0.191 0.000 2.475 243 A HA 0.734 5.054 4.320 -0.000 0.000 0.301 243 A C -0.630 177.181 177.584 0.378 0.000 1.059 243 A CA -0.576 51.615 52.037 0.257 0.000 0.710 243 A CB 1.762 20.899 19.000 0.229 0.000 1.288 243 A HN 0.720 nan 8.150 nan 0.000 0.408 244 T N 1.732 116.547 114.554 0.434 0.000 2.733 244 T HA 0.559 4.909 4.350 -0.000 0.000 0.294 244 T C -0.446 174.536 174.700 0.469 0.000 0.956 244 T CA -0.058 62.359 62.100 0.528 0.000 0.987 244 T CB 0.301 69.498 68.868 0.547 0.000 0.920 244 T HN 0.575 nan 8.240 nan 0.000 0.470 245 V N 6.064 126.263 119.914 0.475 0.000 3.078 245 V HA 0.512 4.632 4.120 -0.000 0.000 0.311 245 V C -2.405 173.801 176.094 0.186 0.000 1.138 245 V CA -2.553 59.975 62.300 0.380 0.000 1.007 245 V CB 2.406 34.461 31.823 0.386 0.000 1.045 245 V HN 0.569 nan 8.190 nan 0.000 0.432 246 P HA 0.117 nan 4.420 nan 0.000 0.271 246 P C 0.120 177.355 177.300 -0.110 0.000 1.216 246 P CA 0.030 62.885 63.100 -0.408 0.000 0.776 246 P CB 0.750 32.072 31.700 -0.629 0.000 0.881 247 Q N 3.556 123.307 119.800 -0.083 0.000 2.181 247 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 247 Q C 1.813 177.796 176.000 -0.029 0.000 0.980 247 Q CA 1.937 57.727 55.803 -0.021 0.000 0.862 247 Q CB -0.393 28.337 28.738 -0.014 0.000 0.905 247 Q HN 0.318 nan 8.270 nan 0.000 0.429 248 R N -1.149 119.338 120.500 -0.021 0.000 2.115 248 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 248 R C 1.974 178.248 176.300 -0.043 0.000 1.111 248 R CA 1.251 57.321 56.100 -0.049 0.000 0.976 248 R CB -0.371 29.909 30.300 -0.034 0.000 0.870 248 R HN 0.332 nan 8.270 nan 0.000 0.445 249 F N 1.183 121.012 119.950 -0.203 0.000 2.128 249 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 249 F C 2.253 177.991 175.800 -0.104 0.000 1.100 249 F CA 1.148 59.022 58.000 -0.210 0.000 1.260 249 F CB -0.393 38.376 39.000 -0.385 0.000 1.009 249 F HN -0.051 nan 8.300 nan 0.000 0.476 250 A N -0.149 122.630 122.820 -0.069 0.000 1.908 250 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 250 A C 2.372 179.855 177.584 -0.168 0.000 1.181 250 A CA 1.916 53.885 52.037 -0.112 0.000 0.627 250 A CB -1.514 17.486 19.000 0.001 0.000 0.818 250 A HN 0.313 nan 8.150 nan 0.000 0.445 251 V N 0.231 120.065 119.914 -0.133 0.000 2.392 251 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 251 V C 2.548 178.555 176.094 -0.144 0.000 1.059 251 V CA 2.056 64.286 62.300 -0.117 0.000 1.051 251 V CB -0.651 31.117 31.823 -0.091 0.000 0.658 251 V HN 0.507 nan 8.190 nan 0.000 0.455 252 R N -1.459 118.922 120.500 -0.198 0.000 2.280 252 R HA -0.033 4.307 4.340 -0.000 0.000 0.207 252 R C 1.890 178.068 176.300 -0.204 0.000 1.043 252 R CA 1.246 57.228 56.100 -0.196 0.000 1.006 252 R CB -0.620 29.555 30.300 -0.208 0.000 0.885 252 R HN 0.509 nan 8.270 nan 0.000 0.467 253 C N -0.762 118.390 119.300 -0.247 0.000 2.820 253 C HA 0.154 4.614 4.460 -0.000 0.000 0.323 253 C C 2.215 177.207 174.990 0.003 0.000 1.279 253 C CA -0.335 58.627 59.018 -0.094 0.000 1.790 253 C CB 0.130 27.723 27.740 -0.246 0.000 2.328 253 C HN 0.466 nan 8.230 nan 0.000 0.579 254 E N 0.911 121.074 120.200 -0.062 0.000 2.058 254 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 254 E C 2.071 178.654 176.600 -0.028 0.000 0.997 254 E CA 1.508 57.884 56.400 -0.041 0.000 0.801 254 E CB -0.048 29.611 29.700 -0.067 0.000 0.746 254 E HN 0.443 nan 8.360 nan 0.000 0.450 255 V N 0.842 120.719 119.914 -0.062 0.000 2.273 255 V HA -0.131 3.989 4.120 -0.000 0.000 0.242 255 V C -0.849 175.165 176.094 -0.133 0.000 1.035 255 V CA 1.520 63.773 62.300 -0.078 0.000 1.013 255 V CB -1.295 30.478 31.823 -0.083 0.000 0.652 255 V HN 0.195 nan 8.190 nan 0.000 0.452 256 P HA -0.141 nan 4.420 nan 0.000 0.216 256 P C 1.079 178.014 177.300 -0.608 0.000 1.150 256 P CA 1.708 64.528 63.100 -0.468 0.000 0.843 256 P CB -0.080 31.235 31.700 -0.641 0.000 0.787 257 F N -2.339 117.561 119.950 -0.084 0.000 2.639 257 F HA 0.416 4.943 4.527 -0.000 0.000 0.302 257 F C 1.356 177.205 175.800 0.081 0.000 1.097 257 F CA -0.036 57.921 58.000 -0.071 0.000 1.294 257 F CB -0.239 38.736 39.000 -0.041 0.000 1.027 257 F HN -0.119 nan 8.300 nan 0.000 0.550 258 G N 1.813 110.701 108.800 0.147 0.000 2.338 258 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.296 258 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.296 258 G C -0.598 174.392 174.900 0.149 0.000 1.040 258 G CA -0.208 44.987 45.100 0.158 0.000 1.004 258 G HN 0.128 nan 8.290 nan 0.000 0.509 259 L N 0.240 121.516 121.223 0.088 0.000 2.330 259 L HA 0.860 5.200 4.340 -0.000 0.000 0.271 259 L C 0.946 177.762 176.870 -0.090 0.000 1.013 259 L CA -0.559 54.293 54.840 0.020 0.000 0.816 259 L CB 1.826 43.904 42.059 0.031 0.000 1.287 259 L HN 0.389 nan 8.230 nan 0.000 0.435 260 T N -2.038 112.361 114.554 -0.258 0.000 2.927 260 T HA 0.873 5.223 4.350 -0.000 0.000 0.286 260 T C -0.127 174.201 174.700 -0.619 0.000 1.040 260 T CA -0.705 61.175 62.100 -0.367 0.000 1.010 260 T CB 1.864 70.552 68.868 -0.300 0.000 1.177 260 T HN 0.673 nan 8.240 nan 0.000 0.546 261 T N -2.267 112.038 114.554 -0.415 0.000 2.916 261 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 261 T C -0.505 174.111 174.700 -0.140 0.000 1.055 261 T CA -0.819 61.096 62.100 -0.309 0.000 1.009 261 T CB 1.794 70.600 68.868 -0.104 0.000 1.118 261 T HN 0.796 nan 8.240 nan 0.000 0.497 262 S N 1.666 117.391 115.700 0.041 0.000 2.542 262 S HA 0.727 5.196 4.470 -0.000 0.000 0.293 262 S C -2.867 171.803 174.600 0.116 0.000 1.089 262 S CA -1.736 56.551 58.200 0.145 0.000 0.961 262 S CB 1.284 64.659 63.200 0.291 0.000 1.062 262 S HN 0.721 nan 8.310 nan 0.000 0.483 263 P HA 0.061 nan 4.420 nan 0.000 0.268 263 P C -0.848 176.519 177.300 0.112 0.000 1.208 263 P CA -0.032 63.131 63.100 0.105 0.000 0.777 263 P CB 0.163 31.909 31.700 0.078 0.000 0.875 264 H N 4.330 123.431 119.070 0.052 0.000 2.690 264 H HA 0.114 4.670 4.556 -0.000 0.000 0.314 264 H C -1.150 174.132 175.328 -0.076 0.000 1.069 264 H CA -1.509 54.536 56.048 -0.005 0.000 1.436 264 H CB 0.984 30.754 29.762 0.013 0.000 1.462 264 H HN 0.292 nan 8.280 nan 0.000 0.511 265 P HA -0.001 nan 4.420 nan 0.000 0.223 265 P C 0.303 177.575 177.300 -0.046 0.000 1.151 265 P CA 0.314 63.352 63.100 -0.103 0.000 0.787 265 P CB 0.441 32.037 31.700 -0.174 0.000 0.788 266 A N 0.832 123.675 122.820 0.038 0.000 2.249 266 A HA 0.287 4.607 4.320 -0.000 0.000 0.281 266 A C 0.480 178.057 177.584 -0.011 0.000 1.127 266 A CA -0.393 51.632 52.037 -0.020 0.000 0.833 266 A CB 0.260 19.207 19.000 -0.088 0.000 1.140 266 A HN -0.100 nan 8.150 nan 0.000 0.502 267 K N 0.944 121.320 120.400 -0.041 0.000 2.363 267 K HA 0.330 4.650 4.320 -0.000 0.000 0.240 267 K C -1.308 175.255 176.600 -0.061 0.000 1.169 267 K CA 0.146 56.414 56.287 -0.031 0.000 1.131 267 K CB -0.212 32.277 32.500 -0.019 0.000 1.771 267 K HN 0.466 nan 8.250 nan 0.000 0.380 268 L N 4.337 125.506 121.223 -0.090 0.000 2.264 268 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 268 L C -1.658 175.213 176.870 0.001 0.000 1.044 268 L CA -1.908 52.862 54.840 -0.117 0.000 0.807 268 L CB 0.568 42.467 42.059 -0.266 0.000 1.192 268 L HN 0.258 nan 8.230 nan 0.000 0.425 269 P HA 0.178 nan 4.420 nan 0.000 0.276 269 P C -1.009 176.384 177.300 0.154 0.000 1.244 269 P CA -0.610 62.527 63.100 0.062 0.000 0.801 269 P CB 0.823 32.541 31.700 0.031 0.000 1.006 270 D N 0.611 121.101 120.400 0.150 0.000 2.368 270 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 270 D C 0.206 176.615 176.300 0.183 0.000 1.169 270 D CA 0.363 54.475 54.000 0.186 0.000 0.906 270 D CB 0.430 41.300 40.800 0.117 0.000 1.187 270 D HN 0.166 nan 8.370 nan 0.000 0.435 271 I N 1.055 121.762 120.570 0.228 0.000 2.362 271 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 271 I C 0.170 176.342 176.117 0.093 0.000 0.994 271 I CA -0.880 60.524 61.300 0.173 0.000 1.158 271 I CB 0.791 38.938 38.000 0.245 0.000 1.315 271 I HN 0.243 nan 8.210 nan 0.000 0.451 272 A N 8.120 130.960 122.820 0.032 0.000 2.354 272 A HA 0.578 4.898 4.320 -0.000 0.000 0.281 272 A C -0.145 177.385 177.584 -0.090 0.000 1.174 272 A CA -0.338 51.678 52.037 -0.036 0.000 0.828 272 A CB 0.200 19.181 19.000 -0.031 0.000 1.099 272 A HN 0.529 nan 8.150 nan 0.000 0.516 273 I N 3.357 123.785 120.570 -0.236 0.000 2.359 273 I HA 0.272 4.442 4.170 -0.000 0.000 0.294 273 I C -0.258 175.628 176.117 -0.386 0.000 0.987 273 I CA -0.376 60.726 61.300 -0.329 0.000 1.225 273 I CB 1.225 38.863 38.000 -0.604 0.000 1.366 273 I HN 0.617 nan 8.210 nan 0.000 0.466 274 N N 5.043 123.600 118.700 -0.238 0.000 2.384 274 N HA 0.470 5.210 4.740 -0.000 0.000 0.301 274 N C -0.939 174.410 175.510 -0.269 0.000 1.133 274 N CA -0.647 52.201 53.050 -0.336 0.000 0.853 274 N CB 2.908 41.056 38.487 -0.564 0.000 1.241 274 N HN 0.329 nan 8.380 nan 0.000 0.502 275 L N 1.481 122.537 121.223 -0.278 0.000 2.295 275 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 275 L C -1.435 175.352 176.870 -0.137 0.000 1.035 275 L CA -0.167 54.617 54.840 -0.093 0.000 0.806 275 L CB 0.212 42.268 42.059 -0.006 0.000 1.214 275 L HN 0.352 nan 8.230 nan 0.000 0.426 276 F N 3.814 123.861 119.950 0.162 0.000 2.532 276 F HA 0.659 5.185 4.527 -0.000 0.000 0.321 276 F C -0.770 175.291 175.800 0.435 0.000 1.089 276 F CA -0.259 57.844 58.000 0.171 0.000 0.926 276 F CB 1.416 40.443 39.000 0.044 0.000 1.168 276 F HN 0.588 nan 8.300 nan 0.000 0.459 277 W N 1.668 123.216 121.300 0.413 0.000 3.083 277 W HA 0.524 5.184 4.660 -0.000 0.000 0.333 277 W C -1.361 175.442 176.519 0.473 0.000 1.217 277 W CA -1.012 56.554 57.345 0.368 0.000 1.170 277 W CB 0.563 30.137 29.460 0.191 0.000 1.437 277 W HN 0.513 nan 8.180 nan 0.000 0.557 278 H N 1.614 120.964 119.070 0.467 0.000 2.629 278 H HA 0.312 4.868 4.556 -0.000 0.000 0.357 278 H C 1.077 176.564 175.328 0.265 0.000 1.121 278 H CA 0.946 57.060 56.048 0.111 0.000 1.406 278 H CB 2.227 32.033 29.762 0.073 0.000 1.456 278 H HN 0.820 nan 8.280 nan 0.000 0.579 279 A N 4.674 127.327 122.820 -0.279 0.000 2.019 279 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 279 A C 2.293 179.957 177.584 0.133 0.000 1.164 279 A CA 1.532 53.641 52.037 0.120 0.000 0.644 279 A CB -0.373 18.656 19.000 0.048 0.000 0.805 279 A HN 0.828 nan 8.150 nan 0.000 0.449 280 K N -1.947 118.599 120.400 0.243 0.000 2.286 280 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 280 K C 0.238 176.570 176.600 -0.446 0.000 1.045 280 K CA 1.611 57.843 56.287 -0.090 0.000 0.935 280 K CB -0.218 32.173 32.500 -0.182 0.000 0.737 280 K HN 0.707 nan 8.250 nan 0.000 0.460 281 Y N -1.741 118.683 120.300 0.206 0.000 2.641 281 Y HA 0.145 4.695 4.550 -0.000 0.000 0.248 281 Y C 1.055 177.017 175.900 0.103 0.000 1.170 281 Y CA -0.551 57.638 58.100 0.147 0.000 1.201 281 Y CB 0.186 38.749 38.460 0.172 0.000 1.232 281 Y HN 0.035 nan 8.280 nan 0.000 0.537 282 N N 1.039 119.844 118.700 0.175 0.000 2.223 282 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 282 N C 1.357 176.822 175.510 -0.076 0.000 1.016 282 N CA 1.364 54.424 53.050 0.017 0.000 0.863 282 N CB 0.223 38.526 38.487 -0.307 0.000 0.983 282 N HN 0.019 nan 8.380 nan 0.000 0.429 283 R N 0.040 120.520 120.500 -0.033 0.000 2.543 283 R HA 0.136 4.476 4.340 -0.000 0.000 0.323 283 R C -0.687 175.615 176.300 0.004 0.000 1.002 283 R CA -0.260 55.822 56.100 -0.030 0.000 1.106 283 R CB -0.573 29.714 30.300 -0.021 0.000 1.280 283 R HN 0.293 nan 8.270 nan 0.000 0.549 284 D N 1.783 122.209 120.400 0.043 0.000 2.401 284 D HA 0.053 4.693 4.640 -0.000 0.000 0.254 284 D C -1.476 174.858 176.300 0.056 0.000 1.192 284 D CA -1.510 52.546 54.000 0.094 0.000 0.885 284 D CB 1.501 42.446 40.800 0.241 0.000 1.147 284 D HN -0.114 nan 8.370 nan 0.000 0.478 285 P HA -0.086 nan 4.420 nan 0.000 0.215 285 P C 1.374 178.677 177.300 0.006 0.000 1.157 285 P CA 1.223 64.369 63.100 0.077 0.000 0.868 285 P CB 0.049 31.834 31.700 0.141 0.000 0.788 286 G N -0.081 108.676 108.800 -0.073 0.000 2.459 286 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 286 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 286 G C 1.723 176.546 174.900 -0.128 0.000 1.183 286 G CA 0.894 45.718 45.100 -0.461 0.000 0.776 286 G HN 0.262 nan 8.290 nan 0.000 0.552 287 N N 0.439 119.173 118.700 0.056 0.000 2.061 287 N HA -0.118 4.622 4.740 -0.000 0.000 0.193 287 N C 2.427 177.817 175.510 -0.201 0.000 1.030 287 N CA 1.643 54.682 53.050 -0.018 0.000 0.856 287 N CB -0.266 38.240 38.487 0.033 0.000 1.023 287 N HN 0.356 nan 8.380 nan 0.000 0.424 288 M N -1.288 118.204 119.600 -0.180 0.000 2.117 288 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 288 M C 2.107 178.302 176.300 -0.174 0.000 1.065 288 M CA 1.511 56.671 55.300 -0.233 0.000 1.114 288 M CB -0.529 31.991 32.600 -0.133 0.000 1.361 288 M HN 0.288 nan 8.290 nan 0.000 0.408 289 W N 1.231 122.368 121.300 -0.272 0.000 2.335 289 W HA -0.207 4.452 4.660 -0.000 0.000 0.311 289 W C 2.068 178.437 176.519 -0.249 0.000 1.213 289 W CA 1.647 58.855 57.345 -0.229 0.000 1.274 289 W CB -0.274 29.038 29.460 -0.247 0.000 1.148 289 W HN 0.125 nan 8.180 nan 0.000 0.498 290 L N 1.557 122.618 121.223 -0.270 0.000 2.093 290 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 290 L C 2.795 179.523 176.870 -0.236 0.000 1.085 290 L CA 2.129 56.725 54.840 -0.407 0.000 0.755 290 L CB -0.732 41.031 42.059 -0.492 0.000 0.904 290 L HN 0.135 nan 8.230 nan 0.000 0.435 291 R N -0.743 119.584 120.500 -0.288 0.000 2.115 291 R HA -0.179 4.161 4.340 -0.000 0.000 0.226 291 R C 1.907 178.089 176.300 -0.197 0.000 1.100 291 R CA 1.346 57.285 56.100 -0.268 0.000 0.980 291 R CB -0.532 29.434 30.300 -0.557 0.000 0.875 291 R HN 0.439 nan 8.270 nan 0.000 0.445 292 Q N 0.739 120.367 119.800 -0.288 0.000 2.172 292 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 292 Q C 2.022 177.856 176.000 -0.277 0.000 0.964 292 Q CA 1.097 56.748 55.803 -0.253 0.000 0.855 292 Q CB -0.039 28.543 28.738 -0.261 0.000 0.918 292 Q HN 0.238 nan 8.270 nan 0.000 0.444 293 L N -0.420 120.550 121.223 -0.420 0.000 2.046 293 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 293 L C 1.648 178.334 176.870 -0.307 0.000 1.077 293 L CA 1.691 56.257 54.840 -0.457 0.000 0.747 293 L CB -0.495 41.141 42.059 -0.705 0.000 0.896 293 L HN 0.132 nan 8.230 nan 0.000 0.432 294 F N -1.027 118.789 119.950 -0.224 0.000 2.091 294 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 294 F C 2.419 178.220 175.800 0.002 0.000 1.103 294 F CA 2.014 60.032 58.000 0.030 0.000 1.228 294 F CB -0.926 38.148 39.000 0.123 0.000 0.984 294 F HN -0.092 nan 8.300 nan 0.000 0.477 295 V N -0.106 119.875 119.914 0.112 0.000 2.295 295 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 295 V C 2.324 178.387 176.094 -0.053 0.000 1.049 295 V CA 2.260 64.586 62.300 0.045 0.000 1.024 295 V CB -0.740 31.082 31.823 -0.002 0.000 0.648 295 V HN 0.399 nan 8.190 nan 0.000 0.447 296 E N 0.176 120.287 120.200 -0.148 0.000 2.051 296 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 296 E C 2.196 178.632 176.600 -0.274 0.000 0.991 296 E CA 1.573 57.859 56.400 -0.190 0.000 0.799 296 E CB -0.136 29.431 29.700 -0.221 0.000 0.748 296 E HN 0.591 nan 8.360 nan 0.000 0.449 297 L N -0.857 120.065 121.223 -0.502 0.000 2.156 297 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 297 L C 1.720 178.158 176.870 -0.720 0.000 1.095 297 L CA 0.890 55.234 54.840 -0.827 0.000 0.770 297 L CB -0.092 41.076 42.059 -1.484 0.000 0.914 297 L HN 0.190 nan 8.230 nan 0.000 0.439 298 F N -2.487 117.469 119.950 0.009 0.000 2.789 298 F HA 0.187 4.714 4.527 -0.000 0.000 0.320 298 F C 1.467 177.385 175.800 0.196 0.000 1.079 298 F CA -0.455 57.608 58.000 0.103 0.000 1.205 298 F CB 0.288 39.438 39.000 0.249 0.000 1.046 298 F HN -0.254 nan 8.300 nan 0.000 0.586 299 S N 1.329 117.179 115.700 0.249 0.000 2.546 299 S HA -0.004 4.466 4.470 -0.000 0.000 0.290 299 S C 0.963 175.650 174.600 0.145 0.000 1.290 299 S CA 0.171 58.484 58.200 0.188 0.000 1.069 299 S CB 0.477 63.733 63.200 0.093 0.000 0.846 299 S HN 0.392 nan 8.310 nan 0.000 0.495 300 E N 2.333 122.628 120.200 0.158 0.000 2.465 300 E HA 0.222 4.572 4.350 -0.000 0.000 0.209 300 E C 0.820 177.461 176.600 0.067 0.000 0.951 300 E CA -0.106 56.358 56.400 0.107 0.000 0.997 300 E CB 0.525 30.304 29.700 0.131 0.000 1.025 300 E HN 0.720 nan 8.360 nan 0.000 0.500 301 A N 0.000 122.857 122.820 0.061 0.000 2.254 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A CA 0.000 52.058 52.037 0.034 0.000 0.836 301 A CB 0.000 19.013 19.000 0.022 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486