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 3fhi_1_B DATA FIRST_RESID 92 DATA SEQUENCE RRRRGAISAE VYTEEDAASY VRKVIPKDYK TMAALAKAIE KNVLFSHLDD DATA SEQUENCE NERSDIFDAM FPVSFIAGET VIQQGDEGDN FYVIDQGEMD VYVNNEWATS DATA SEQUENCE VGEGGSFGEL ALIYGTPRAA TVKAKTNVKL WGIDRDSYRR ILMGSTLRKR 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.299 176.300 -0.001 0.000 0.893 92 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 92 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 93 R N 1.477 121.977 120.500 -0.001 0.000 2.543 93 R HA 0.765 5.105 4.340 0.001 0.000 0.268 93 R C 0.466 176.764 176.300 -0.004 0.000 1.067 93 R CA -0.053 56.046 56.100 -0.002 0.000 1.142 93 R CB 0.168 30.468 30.300 -0.000 0.000 1.110 93 R HN 0.913 nan 8.270 nan 0.000 0.549 94 R N 0.888 121.385 120.500 -0.005 0.000 2.583 94 R HA 0.044 4.384 4.340 0.001 0.000 0.274 94 R C -0.281 176.014 176.300 -0.009 0.000 0.998 94 R CA 0.640 56.736 56.100 -0.007 0.000 1.081 94 R CB 0.211 30.507 30.300 -0.008 0.000 0.940 94 R HN 0.596 nan 8.270 nan 0.000 0.413 95 R N 1.067 121.560 120.500 -0.013 0.000 2.294 95 R HA 0.263 4.604 4.340 0.001 0.000 0.319 95 R C 0.240 176.526 176.300 -0.023 0.000 0.984 95 R CA -0.451 55.640 56.100 -0.016 0.000 0.861 95 R CB 1.755 32.045 30.300 -0.018 0.000 1.104 95 R HN 0.690 nan 8.270 nan 0.000 0.451 96 G N 1.333 110.118 108.800 -0.025 0.000 2.444 96 G HA2 0.448 4.408 3.960 0.001 0.000 0.268 96 G HA3 0.448 4.408 3.960 0.001 0.000 0.268 96 G C -0.254 174.614 174.900 -0.053 0.000 1.203 96 G CA -0.504 44.576 45.100 -0.033 0.000 0.835 96 G HN 0.660 nan 8.290 nan 0.000 0.543 97 A N 0.672 123.455 122.820 -0.062 0.000 2.332 97 A HA 0.683 5.004 4.320 0.001 0.000 0.258 97 A C 0.273 177.780 177.584 -0.128 0.000 1.087 97 A CA -0.323 51.660 52.037 -0.091 0.000 0.802 97 A CB 0.272 19.226 19.000 -0.077 0.000 1.042 97 A HN 1.279 nan 8.150 nan 0.000 0.489 98 I N -1.826 118.622 120.570 -0.203 0.000 2.785 98 I HA 0.832 5.003 4.170 0.001 0.000 0.302 98 I C -0.281 175.670 176.117 -0.277 0.000 1.069 98 I CA -0.590 60.526 61.300 -0.306 0.000 1.045 98 I CB 2.355 39.971 38.000 -0.641 0.000 1.236 98 I HN 0.475 nan 8.210 nan 0.000 0.429 99 S N 2.573 118.135 115.700 -0.231 0.000 2.543 99 S HA 0.847 5.317 4.470 0.001 0.000 0.271 99 S C -0.586 173.959 174.600 -0.092 0.000 1.148 99 S CA -0.194 57.914 58.200 -0.154 0.000 0.914 99 S CB 1.520 64.663 63.200 -0.096 0.000 1.096 99 S HN 1.154 nan 8.310 nan 0.000 0.471 100 A N 2.780 125.560 122.820 -0.067 0.000 2.240 100 A HA 0.721 5.042 4.320 0.001 0.000 0.292 100 A C 0.224 177.750 177.584 -0.096 0.000 1.121 100 A CA -0.529 51.479 52.037 -0.049 0.000 0.851 100 A CB 0.117 19.083 19.000 -0.057 0.000 1.167 100 A HN 0.865 nan 8.150 nan 0.000 0.503 101 E N 0.201 120.310 120.200 -0.150 0.000 2.373 101 E HA 0.313 4.663 4.350 0.001 0.000 0.263 101 E C -0.787 175.689 176.600 -0.206 0.000 1.073 101 E CA -0.556 55.756 56.400 -0.146 0.000 0.894 101 E CB 0.427 30.065 29.700 -0.104 0.000 1.008 101 E HN 0.165 nan 8.360 nan 0.000 0.420 102 V N 2.970 122.844 119.914 -0.066 0.000 2.508 102 V HA 0.103 4.224 4.120 0.001 0.000 0.281 102 V C -0.264 175.927 176.094 0.161 0.000 1.041 102 V CA 0.069 62.369 62.300 0.001 0.000 1.016 102 V CB -0.797 31.046 31.823 0.033 0.000 0.984 102 V HN 0.510 nan 8.190 nan 0.000 0.478 103 Y N 2.736 123.028 120.300 -0.013 0.000 2.446 103 Y HA 0.597 5.147 4.550 0.000 0.000 0.345 103 Y C 0.653 176.538 175.900 -0.025 0.000 0.984 103 Y CA -1.127 56.959 58.100 -0.024 0.000 1.058 103 Y CB 2.668 41.103 38.460 -0.042 0.000 1.220 103 Y HN 0.674 nan 8.280 nan 0.000 0.455 104 T N -2.501 112.125 114.554 0.120 0.000 2.940 104 T HA 0.272 4.623 4.350 0.001 0.000 0.288 104 T C 0.412 175.120 174.700 0.014 0.000 1.045 104 T CA -0.892 61.239 62.100 0.052 0.000 1.018 104 T CB 1.867 70.756 68.868 0.034 0.000 1.151 104 T HN 0.692 nan 8.240 nan 0.000 0.529 105 E N 0.199 120.403 120.200 0.008 0.000 2.268 105 E HA -0.055 4.295 4.350 0.001 0.000 0.195 105 E C 2.456 179.051 176.600 -0.009 0.000 0.995 105 E CA 1.077 57.474 56.400 -0.005 0.000 0.836 105 E CB -0.285 29.414 29.700 -0.001 0.000 0.763 105 E HN 0.908 nan 8.360 nan 0.000 0.491 106 E N 1.424 121.620 120.200 -0.005 0.000 2.118 106 E HA -0.231 4.119 4.350 0.001 0.000 0.195 106 E C 1.631 178.226 176.600 -0.008 0.000 0.992 106 E CA 1.780 58.177 56.400 -0.004 0.000 0.804 106 E CB -1.340 28.359 29.700 -0.001 0.000 0.741 106 E HN 0.593 nan 8.360 nan 0.000 0.458 107 D N -0.870 119.515 120.400 -0.025 0.000 2.328 107 D HA 0.581 5.221 4.640 0.001 0.000 0.226 107 D C 1.841 178.139 176.300 -0.002 0.000 1.066 107 D CA 0.958 54.941 54.000 -0.028 0.000 0.861 107 D CB -0.190 40.560 40.800 -0.083 0.000 0.912 107 D HN 0.674 nan 8.370 nan 0.000 0.521 108 A N -0.267 122.553 122.820 0.001 0.000 2.044 108 A HA 0.536 4.856 4.320 0.001 0.000 0.213 108 A C 2.613 180.233 177.584 0.060 0.000 1.169 108 A CA 1.446 53.503 52.037 0.033 0.000 0.724 108 A CB -0.131 18.868 19.000 -0.002 0.000 0.840 108 A HN 0.720 nan 8.150 nan 0.000 0.463 109 A N -0.066 122.774 122.820 0.033 0.000 1.892 109 A HA 0.001 4.321 4.320 0.001 0.000 0.218 109 A C 2.353 179.956 177.584 0.032 0.000 1.188 109 A CA 2.552 54.605 52.037 0.026 0.000 0.631 109 A CB -0.937 18.072 19.000 0.014 0.000 0.822 109 A HN 0.976 nan 8.150 nan 0.000 0.447 110 S N -2.578 113.146 115.700 0.040 0.000 2.540 110 S HA 0.354 4.824 4.470 0.001 0.000 0.218 110 S C 0.521 175.145 174.600 0.040 0.000 0.977 110 S CA -0.446 57.770 58.200 0.027 0.000 0.918 110 S CB -0.222 62.987 63.200 0.016 0.000 0.806 110 S HN 0.450 nan 8.310 nan 0.000 0.496 111 Y N 2.331 122.611 120.300 -0.035 0.000 2.721 111 Y HA 0.362 4.913 4.550 0.001 0.000 0.329 111 Y C -0.457 175.429 175.900 -0.024 0.000 1.211 111 Y CA -0.079 57.998 58.100 -0.038 0.000 1.512 111 Y CB 0.412 38.841 38.460 -0.052 0.000 1.249 111 Y HN -0.004 nan 8.280 nan 0.000 0.549 112 V N 8.251 127.689 119.914 -0.793 0.000 2.444 112 V HA 0.416 4.536 4.120 0.001 0.000 0.294 112 V C -0.158 175.458 176.094 -0.796 0.000 1.022 112 V CA -1.172 60.783 62.300 -0.575 0.000 0.850 112 V CB 1.520 33.178 31.823 -0.275 0.000 0.992 112 V HN 0.708 nan 8.190 nan 0.000 0.426 113 R N 2.786 122.985 120.500 -0.501 0.000 2.390 113 R HA 0.564 4.904 4.340 0.001 0.000 0.291 113 R C 0.339 176.560 176.300 -0.131 0.000 1.070 113 R CA -0.236 55.695 56.100 -0.282 0.000 1.014 113 R CB 0.770 31.038 30.300 -0.053 0.000 1.007 113 R HN 0.817 nan 8.270 nan 0.000 0.466 114 K N 2.077 122.452 120.400 -0.041 0.000 2.382 114 K HA 0.204 4.524 4.320 0.001 0.000 0.275 114 K C -0.463 176.163 176.600 0.044 0.000 1.009 114 K CA -0.151 56.148 56.287 0.020 0.000 0.970 114 K CB 0.812 33.360 32.500 0.080 0.000 0.934 114 K HN 0.399 nan 8.250 nan 0.000 0.479 115 V N 3.779 123.716 119.914 0.038 0.000 2.325 115 V HA 0.343 4.463 4.120 0.001 0.000 0.280 115 V C -0.431 175.699 176.094 0.060 0.000 1.016 115 V CA -0.553 61.774 62.300 0.044 0.000 0.818 115 V CB 0.859 32.696 31.823 0.023 0.000 1.019 115 V HN 0.759 nan 8.190 nan 0.000 0.434 116 I N 7.123 127.743 120.570 0.083 0.000 2.310 116 I HA 0.320 4.490 4.170 0.001 0.000 0.287 116 I C -2.222 173.935 176.117 0.067 0.000 1.073 116 I CA -1.852 59.511 61.300 0.105 0.000 1.216 116 I CB 1.599 39.707 38.000 0.179 0.000 1.415 116 I HN 0.383 nan 8.210 nan 0.000 0.480 117 P HA 0.064 nan 4.420 nan 0.000 0.264 117 P C -0.964 176.344 177.300 0.012 0.000 1.183 117 P CA 0.186 63.304 63.100 0.031 0.000 0.763 117 P CB 0.423 32.146 31.700 0.038 0.000 0.807 118 K N 1.777 122.155 120.400 -0.037 0.000 2.426 118 K HA 0.318 4.639 4.320 0.001 0.000 0.251 118 K C -0.514 176.054 176.600 -0.054 0.000 0.941 118 K CA -0.965 55.265 56.287 -0.095 0.000 0.808 118 K CB 1.435 33.758 32.500 -0.296 0.000 1.265 118 K HN 0.409 nan 8.250 nan 0.000 0.432 119 D N 0.202 120.582 120.400 -0.033 0.000 2.371 119 D HA -0.096 4.544 4.640 0.001 0.000 0.242 119 D C 0.877 177.168 176.300 -0.015 0.000 1.218 119 D CA -0.152 53.854 54.000 0.010 0.000 0.945 119 D CB 0.331 41.152 40.800 0.036 0.000 1.137 119 D HN 0.595 nan 8.370 nan 0.000 0.464 120 Y N 0.521 120.796 120.300 -0.041 0.000 2.181 120 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 120 Y C 2.710 178.570 175.900 -0.066 0.000 1.146 120 Y CA 3.303 61.375 58.100 -0.047 0.000 1.164 120 Y CB -0.464 37.980 38.460 -0.026 0.000 0.982 120 Y HN 0.453 nan 8.280 nan 0.000 0.515 121 K N -0.198 120.090 120.400 -0.187 0.000 2.063 121 K HA -0.158 4.162 4.320 0.001 0.000 0.208 121 K C 1.932 178.351 176.600 -0.302 0.000 1.048 121 K CA 2.237 58.382 56.287 -0.237 0.000 0.928 121 K CB -1.761 30.709 32.500 -0.049 0.000 0.713 121 K HN 0.526 nan 8.250 nan 0.000 0.442 122 T N 0.995 115.399 114.554 -0.251 0.000 2.737 122 T HA -0.091 4.259 4.350 0.001 0.000 0.265 122 T C 2.156 176.551 174.700 -0.508 0.000 1.038 122 T CA 1.458 63.368 62.100 -0.317 0.000 1.144 122 T CB -0.195 68.488 68.868 -0.309 0.000 0.866 122 T HN 0.329 nan 8.240 nan 0.000 0.434 123 M N 1.272 120.571 119.600 -0.501 0.000 2.108 123 M HA -0.030 4.450 4.480 0.001 0.000 0.261 123 M C 2.789 178.726 176.300 -0.604 0.000 1.066 123 M CA 1.488 56.461 55.300 -0.546 0.000 1.107 123 M CB -1.374 31.067 32.600 -0.265 0.000 1.356 123 M HN 0.329 nan 8.290 nan 0.000 0.406 124 A N 0.061 122.482 122.820 -0.665 0.000 1.930 124 A HA 0.075 4.395 4.320 0.001 0.000 0.217 124 A C 2.447 179.809 177.584 -0.371 0.000 1.175 124 A CA 1.835 53.549 52.037 -0.538 0.000 0.627 124 A CB -0.801 17.756 19.000 -0.739 0.000 0.815 124 A HN 0.472 nan 8.150 nan 0.000 0.443 125 A N -0.060 122.539 122.820 -0.368 0.000 1.877 125 A HA -0.059 4.261 4.320 0.001 0.000 0.216 125 A C 2.166 179.549 177.584 -0.334 0.000 1.186 125 A CA 1.522 53.398 52.037 -0.269 0.000 0.620 125 A CB -0.642 18.239 19.000 -0.198 0.000 0.822 125 A HN 0.466 nan 8.150 nan 0.000 0.443 126 L N -0.795 120.095 121.223 -0.555 0.000 2.046 126 L HA -0.206 4.135 4.340 0.001 0.000 0.208 126 L C 3.113 179.601 176.870 -0.638 0.000 1.077 126 L CA 1.096 55.488 54.840 -0.746 0.000 0.747 126 L CB -0.570 40.691 42.059 -1.331 0.000 0.896 126 L HN 0.445 nan 8.230 nan 0.000 0.432 127 A N 0.012 122.485 122.820 -0.578 0.000 1.902 127 A HA -0.259 4.061 4.320 0.001 0.000 0.217 127 A C 2.309 179.867 177.584 -0.044 0.000 1.181 127 A CA 2.029 54.023 52.037 -0.072 0.000 0.623 127 A CB -0.402 18.626 19.000 0.046 0.000 0.818 127 A HN 0.215 nan 8.150 nan 0.000 0.443 128 K N 0.080 120.417 120.400 -0.105 0.000 2.097 128 K HA 0.056 4.377 4.320 0.001 0.000 0.205 128 K C 1.967 178.540 176.600 -0.045 0.000 1.050 128 K CA 1.436 57.690 56.287 -0.056 0.000 0.938 128 K CB -0.534 31.927 32.500 -0.064 0.000 0.718 128 K HN 0.338 nan 8.250 nan 0.000 0.442 129 A N 0.723 123.492 122.820 -0.085 0.000 1.972 129 A HA -0.078 4.242 4.320 0.001 0.000 0.219 129 A C 1.897 179.472 177.584 -0.014 0.000 1.169 129 A CA 1.727 53.732 52.037 -0.053 0.000 0.635 129 A CB -0.770 18.174 19.000 -0.093 0.000 0.810 129 A HN 0.506 nan 8.150 nan 0.000 0.446 130 I N -4.054 116.488 120.570 -0.047 0.000 3.941 130 I HA 0.300 4.471 4.170 0.001 0.000 0.335 130 I C 1.393 177.533 176.117 0.038 0.000 1.402 130 I CA 0.400 61.662 61.300 -0.062 0.000 1.112 130 I CB 0.101 37.855 38.000 -0.412 0.000 1.043 130 I HN 0.256 nan 8.210 nan 0.000 0.395 131 E N 2.671 122.897 120.200 0.043 0.000 2.097 131 E HA -0.196 4.154 4.350 0.001 0.000 0.196 131 E C 1.127 177.773 176.600 0.078 0.000 1.000 131 E CA 1.471 57.908 56.400 0.063 0.000 0.804 131 E CB 0.192 29.917 29.700 0.042 0.000 0.740 131 E HN 0.576 nan 8.360 nan 0.000 0.454 132 K N 0.253 120.696 120.400 0.073 0.000 2.514 132 K HA 0.147 4.467 4.320 0.001 0.000 0.207 132 K C -0.570 176.085 176.600 0.092 0.000 1.035 132 K CA -0.253 56.079 56.287 0.075 0.000 1.113 132 K CB 0.207 32.741 32.500 0.056 0.000 0.846 132 K HN 0.019 nan 8.250 nan 0.000 0.491 133 N N 0.663 119.440 118.700 0.129 0.000 2.419 133 N HA 0.012 4.752 4.740 0.001 0.000 0.264 133 N C 1.007 176.623 175.510 0.177 0.000 1.031 133 N CA -0.230 52.913 53.050 0.154 0.000 0.951 133 N CB 1.311 39.929 38.487 0.218 0.000 1.101 133 N HN -0.122 nan 8.380 nan 0.000 0.488 134 V N 5.222 125.195 119.914 0.099 0.000 2.594 134 V HA -0.141 3.979 4.120 0.001 0.000 0.253 134 V C 1.530 177.685 176.094 0.102 0.000 1.069 134 V CA 1.602 63.951 62.300 0.080 0.000 1.082 134 V CB -0.486 31.346 31.823 0.016 0.000 0.680 134 V HN 0.740 nan 8.190 nan 0.000 0.469 135 L N -1.553 119.690 121.223 0.033 0.000 2.552 135 L HA 0.093 4.433 4.340 0.001 0.000 0.227 135 L C 1.613 178.364 176.870 -0.199 0.000 1.146 135 L CA 0.889 55.677 54.840 -0.087 0.000 0.858 135 L CB -0.309 41.497 42.059 -0.421 0.000 0.969 135 L HN 0.348 nan 8.230 nan 0.000 0.451 136 F N -1.872 118.150 119.950 0.120 0.000 2.778 136 F HA 0.023 4.550 4.527 0.001 0.000 0.314 136 F C 2.523 178.296 175.800 -0.045 0.000 1.073 136 F CA 0.395 58.399 58.000 0.006 0.000 1.218 136 F CB 0.020 39.030 39.000 0.017 0.000 1.037 136 F HN -0.033 nan 8.300 nan 0.000 0.594 137 S N -0.183 115.662 115.700 0.240 0.000 2.453 137 S HA -0.181 4.290 4.470 0.001 0.000 0.231 137 S C 1.824 176.494 174.600 0.116 0.000 1.005 137 S CA 1.227 59.521 58.200 0.156 0.000 0.949 137 S CB -0.947 62.340 63.200 0.146 0.000 0.774 137 S HN 0.600 nan 8.310 nan 0.000 0.510 138 H N 1.088 120.178 119.070 0.033 0.000 2.547 138 H HA 0.335 4.892 4.556 0.001 0.000 0.272 138 H C 0.655 175.979 175.328 -0.006 0.000 0.989 138 H CA -0.182 55.869 56.048 0.006 0.000 1.214 138 H CB -0.599 29.156 29.762 -0.012 0.000 1.389 138 H HN 0.366 nan 8.280 nan 0.000 0.577 139 L N 2.662 123.606 121.223 -0.466 0.000 2.453 139 L HA 0.092 4.433 4.340 0.001 0.000 0.261 139 L C 0.529 177.310 176.870 -0.148 0.000 1.179 139 L CA -0.550 54.077 54.840 -0.355 0.000 0.813 139 L CB 0.718 42.563 42.059 -0.357 0.000 1.110 139 L HN 0.258 nan 8.230 nan 0.000 0.466 140 D N -0.966 119.365 120.400 -0.117 0.000 2.451 140 D HA 0.051 4.691 4.640 0.001 0.000 0.259 140 D C 0.297 176.550 176.300 -0.078 0.000 1.201 140 D CA -0.537 53.421 54.000 -0.070 0.000 1.028 140 D CB 0.610 41.380 40.800 -0.050 0.000 1.095 140 D HN 0.345 nan 8.370 nan 0.000 0.539 141 D N -0.822 119.549 120.400 -0.049 0.000 2.178 141 D HA -0.126 4.514 4.640 0.001 0.000 0.202 141 D C 1.257 177.513 176.300 -0.074 0.000 0.974 141 D CA 0.815 54.787 54.000 -0.046 0.000 0.841 141 D CB -0.090 40.707 40.800 -0.006 0.000 0.953 141 D HN 0.361 nan 8.370 nan 0.000 0.478 142 N N 0.851 119.512 118.700 -0.064 0.000 2.270 142 N HA -0.084 4.656 4.740 0.001 0.000 0.181 142 N C 1.612 177.060 175.510 -0.103 0.000 1.016 142 N CA 0.484 53.493 53.050 -0.068 0.000 0.870 142 N CB 0.057 38.517 38.487 -0.044 0.000 0.979 142 N HN 0.410 nan 8.380 nan 0.000 0.431 143 E N 0.779 120.906 120.200 -0.122 0.000 2.072 143 E HA -0.042 4.308 4.350 0.001 0.000 0.191 143 E C 2.034 178.503 176.600 -0.218 0.000 0.985 143 E CA 0.670 56.979 56.400 -0.153 0.000 0.801 143 E CB 0.068 29.668 29.700 -0.167 0.000 0.750 143 E HN 0.244 nan 8.360 nan 0.000 0.452 144 R N 0.369 120.703 120.500 -0.278 0.000 2.081 144 R HA -0.113 4.227 4.340 0.001 0.000 0.235 144 R C 2.632 178.396 176.300 -0.894 0.000 1.131 144 R CA 1.308 57.075 56.100 -0.555 0.000 0.960 144 R CB -0.409 29.594 30.300 -0.495 0.000 0.856 144 R HN 0.054 nan 8.270 nan 0.000 0.436 145 S N 0.942 116.361 115.700 -0.468 0.000 2.365 145 S HA -0.197 4.273 4.470 0.001 0.000 0.225 145 S C 1.347 175.858 174.600 -0.149 0.000 1.039 145 S CA 1.902 59.966 58.200 -0.226 0.000 1.033 145 S CB -0.258 62.904 63.200 -0.063 0.000 0.887 145 S HN 0.236 nan 8.310 nan 0.000 0.447 146 D N 0.995 121.314 120.400 -0.134 0.000 2.144 146 D HA -0.030 4.611 4.640 0.001 0.000 0.199 146 D C 1.887 178.170 176.300 -0.029 0.000 0.984 146 D CA 1.136 55.101 54.000 -0.057 0.000 0.834 146 D CB -0.415 40.357 40.800 -0.048 0.000 0.955 146 D HN 0.485 nan 8.370 nan 0.000 0.465 147 I N 0.063 120.577 120.570 -0.092 0.000 2.179 147 I HA -0.242 3.928 4.170 0.001 0.000 0.242 147 I C 2.208 178.398 176.117 0.121 0.000 1.088 147 I CA 0.858 62.175 61.300 0.028 0.000 1.357 147 I CB -0.280 37.775 38.000 0.093 0.000 1.051 147 I HN -0.043 nan 8.210 nan 0.000 0.409 148 F N 0.842 120.794 119.950 0.003 0.000 2.126 148 F HA -0.271 4.256 4.527 0.000 0.000 0.299 148 F C 2.356 178.091 175.800 -0.107 0.000 1.096 148 F CA 0.553 58.493 58.000 -0.100 0.000 1.255 148 F CB -0.486 38.423 39.000 -0.152 0.000 0.997 148 F HN 0.129 nan 8.300 nan 0.000 0.479 149 D N 0.769 121.242 120.400 0.122 0.000 2.116 149 D HA -0.192 4.449 4.640 0.001 0.000 0.193 149 D C 2.223 178.578 176.300 0.091 0.000 0.998 149 D CA 1.506 55.547 54.000 0.068 0.000 0.836 149 D CB -0.509 40.322 40.800 0.051 0.000 0.951 149 D HN 0.249 nan 8.370 nan 0.000 0.449 150 A N 0.293 123.186 122.820 0.122 0.000 2.119 150 A HA -0.021 4.300 4.320 0.001 0.000 0.217 150 A C 1.256 178.967 177.584 0.213 0.000 1.153 150 A CA 0.256 52.396 52.037 0.171 0.000 0.692 150 A CB -0.409 18.705 19.000 0.191 0.000 0.799 150 A HN 0.173 nan 8.150 nan 0.000 0.458 151 M N 0.896 120.588 119.600 0.154 0.000 2.238 151 M HA 0.327 4.807 4.480 0.001 0.000 0.350 151 M C -0.452 176.004 176.300 0.260 0.000 1.321 151 M CA -0.003 55.359 55.300 0.103 0.000 1.097 151 M CB 0.193 32.816 32.600 0.038 0.000 1.713 151 M HN 0.453 nan 8.290 nan 0.000 0.455 152 F N 3.069 123.223 119.950 0.340 0.000 2.458 152 F HA 0.826 5.354 4.527 0.001 0.000 0.330 152 F C -2.715 173.264 175.800 0.298 0.000 1.082 152 F CA -3.379 54.809 58.000 0.314 0.000 0.995 152 F CB 0.048 39.156 39.000 0.179 0.000 1.170 152 F HN 0.275 nan 8.300 nan 0.000 0.478 153 P HA 0.414 nan 4.420 nan 0.000 0.288 153 P C -1.197 176.106 177.300 0.006 0.000 1.267 153 P CA -0.405 62.547 63.100 -0.246 0.000 0.815 153 P CB 1.922 33.341 31.700 -0.468 0.000 0.989 154 V N -0.558 119.305 119.914 -0.085 0.000 2.888 154 V HA 0.712 4.832 4.120 0.001 0.000 0.309 154 V C -0.548 175.421 176.094 -0.209 0.000 1.114 154 V CA -0.685 61.565 62.300 -0.083 0.000 0.940 154 V CB 1.831 33.716 31.823 0.103 0.000 1.021 154 V HN 0.441 nan 8.190 nan 0.000 0.426 155 S N 2.791 118.276 115.700 -0.357 0.000 2.532 155 S HA 0.945 5.415 4.470 0.001 0.000 0.301 155 S C -1.170 173.114 174.600 -0.527 0.000 1.083 155 S CA -0.325 57.708 58.200 -0.280 0.000 1.025 155 S CB 1.450 64.531 63.200 -0.198 0.000 1.056 155 S HN 0.646 nan 8.310 nan 0.000 0.494 156 F N 1.378 121.292 119.950 -0.059 0.000 2.599 156 F HA 0.581 5.108 4.527 0.000 0.000 0.311 156 F C 0.107 175.884 175.800 -0.038 0.000 1.076 156 F CA -1.172 56.801 58.000 -0.045 0.000 0.937 156 F CB 1.150 40.119 39.000 -0.052 0.000 1.282 156 F HN 0.484 nan 8.300 nan 0.000 0.460 157 I N 0.738 121.400 120.570 0.154 0.000 2.577 157 I HA 0.796 4.967 4.170 0.001 0.000 0.300 157 I C 0.187 176.352 176.117 0.080 0.000 0.990 157 I CA -1.010 60.338 61.300 0.081 0.000 1.283 157 I CB 1.269 39.295 38.000 0.043 0.000 1.411 157 I HN 0.676 nan 8.210 nan 0.000 0.515 158 A N 3.980 126.828 122.820 0.048 0.000 2.584 158 A HA 0.372 4.693 4.320 0.001 0.000 0.239 158 A C 1.387 178.990 177.584 0.031 0.000 1.043 158 A CA 0.763 52.821 52.037 0.034 0.000 0.756 158 A CB -0.989 18.025 19.000 0.023 0.000 0.963 158 A HN 1.888 nan 8.150 nan 0.000 0.511 159 G N 1.561 110.375 108.800 0.024 0.000 2.234 159 G HA2 -0.194 3.766 3.960 0.001 0.000 0.235 159 G HA3 -0.194 3.766 3.960 0.001 0.000 0.235 159 G C 0.105 175.008 174.900 0.005 0.000 0.997 159 G CA 0.334 45.442 45.100 0.014 0.000 0.623 159 G HN 0.879 nan 8.290 nan 0.000 0.514 160 E N 1.235 121.448 120.200 0.022 0.000 2.383 160 E HA 0.415 4.766 4.350 0.001 0.000 0.264 160 E C -0.153 176.398 176.600 -0.082 0.000 1.050 160 E CA 0.264 56.678 56.400 0.022 0.000 0.896 160 E CB 0.600 30.395 29.700 0.159 0.000 0.982 160 E HN 0.141 nan 8.360 nan 0.000 0.424 161 T N 2.189 116.691 114.554 -0.086 0.000 2.749 161 T HA 0.108 4.458 4.350 0.001 0.000 0.295 161 T C 1.116 175.663 174.700 -0.256 0.000 0.936 161 T CA -0.494 61.520 62.100 -0.145 0.000 1.060 161 T CB 1.077 69.898 68.868 -0.078 0.000 0.904 161 T HN 0.200 nan 8.240 nan 0.000 0.500 162 V N 3.937 123.593 119.914 -0.429 0.000 2.500 162 V HA 0.252 4.373 4.120 0.001 0.000 0.243 162 V C 0.734 176.715 176.094 -0.190 0.000 1.039 162 V CA 0.908 62.857 62.300 -0.584 0.000 1.053 162 V CB -0.011 31.316 31.823 -0.826 0.000 0.695 162 V HN 0.739 nan 8.190 nan 0.000 0.463 163 I N 0.750 121.253 120.570 -0.112 0.000 2.447 163 I HA 0.410 4.580 4.170 0.001 0.000 0.287 163 I C -0.709 175.403 176.117 -0.008 0.000 1.023 163 I CA -0.492 60.818 61.300 0.018 0.000 1.083 163 I CB 2.020 40.081 38.000 0.103 0.000 1.245 163 I HN 0.120 nan 8.210 nan 0.000 0.434 164 Q N 5.829 125.639 119.800 0.016 0.000 2.278 164 Q HA 0.238 4.579 4.340 0.001 0.000 0.257 164 Q C -0.396 175.618 176.000 0.024 0.000 0.928 164 Q CA -0.286 55.522 55.803 0.009 0.000 0.932 164 Q CB 1.345 30.088 28.738 0.009 0.000 1.221 164 Q HN 0.537 nan 8.270 nan 0.000 0.434 165 Q N 2.631 122.441 119.800 0.018 0.000 2.304 165 Q HA 0.197 4.538 4.340 0.001 0.000 0.301 165 Q C 0.498 176.514 176.000 0.026 0.000 1.063 165 Q CA 1.505 57.322 55.803 0.024 0.000 0.947 165 Q CB 0.024 28.774 28.738 0.021 0.000 1.201 165 Q HN 1.009 nan 8.270 nan 0.000 0.389 166 G N 3.275 112.094 108.800 0.032 0.000 2.284 166 G HA2 -0.244 3.716 3.960 0.001 0.000 0.247 166 G HA3 -0.244 3.716 3.960 0.001 0.000 0.247 166 G C -0.236 174.687 174.900 0.038 0.000 1.012 166 G CA 0.173 45.292 45.100 0.032 0.000 0.618 166 G HN 0.704 nan 8.290 nan 0.000 0.521 167 D N 1.853 122.278 120.400 0.043 0.000 2.361 167 D HA 0.522 5.162 4.640 0.001 0.000 0.239 167 D C 0.945 177.280 176.300 0.059 0.000 1.200 167 D CA 0.848 54.879 54.000 0.051 0.000 0.915 167 D CB 0.315 41.150 40.800 0.059 0.000 1.170 167 D HN 0.835 nan 8.370 nan 0.000 0.444 168 E N -0.256 119.981 120.200 0.061 0.000 2.360 168 E HA 0.510 4.861 4.350 0.001 0.000 0.269 168 E C 0.467 177.113 176.600 0.077 0.000 1.022 168 E CA -0.449 55.990 56.400 0.065 0.000 0.887 168 E CB 0.563 30.299 29.700 0.061 0.000 0.990 168 E HN 0.498 nan 8.360 nan 0.000 0.426 169 G N 0.819 109.661 108.800 0.069 0.000 2.422 169 G HA2 0.471 4.431 3.960 0.001 0.000 0.317 169 G HA3 0.471 4.431 3.960 0.001 0.000 0.317 169 G C -0.321 174.614 174.900 0.058 0.000 1.210 169 G CA -0.195 44.950 45.100 0.074 0.000 0.930 169 G HN 0.555 nan 8.290 nan 0.000 0.468 170 D N 0.374 120.822 120.400 0.080 0.000 2.469 170 D HA 0.087 4.728 4.640 0.001 0.000 0.240 170 D C 0.356 176.687 176.300 0.051 0.000 1.087 170 D CA 0.068 54.110 54.000 0.071 0.000 0.876 170 D CB 0.516 41.377 40.800 0.102 0.000 1.160 170 D HN 0.267 nan 8.370 nan 0.000 0.497 171 N N 0.159 118.872 118.700 0.023 0.000 2.370 171 N HA 0.305 5.045 4.740 0.001 0.000 0.303 171 N C -1.376 173.962 175.510 -0.287 0.000 1.103 171 N CA -0.501 52.451 53.050 -0.162 0.000 0.848 171 N CB 1.533 39.801 38.487 -0.365 0.000 1.235 171 N HN 0.006 nan 8.380 nan 0.000 0.496 172 F N 1.642 121.279 119.950 -0.522 0.000 2.450 172 F HA 0.525 5.052 4.527 0.000 0.000 0.332 172 F C -1.182 174.155 175.800 -0.772 0.000 1.093 172 F CA -0.641 57.066 58.000 -0.489 0.000 1.003 172 F CB 0.810 39.673 39.000 -0.228 0.000 1.151 172 F HN 0.353 nan 8.300 nan 0.000 0.474 173 Y N 3.925 123.501 120.300 -1.208 0.000 2.425 173 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 173 Y C -0.877 174.266 175.900 -1.262 0.000 0.969 173 Y CA -1.189 56.215 58.100 -1.159 0.000 1.052 173 Y CB 2.000 39.727 38.460 -1.223 0.000 1.215 173 Y HN 0.343 nan 8.280 nan 0.000 0.451 174 V N 4.555 124.117 119.914 -0.586 0.000 2.513 174 V HA 0.394 4.515 4.120 0.001 0.000 0.299 174 V C -0.067 175.975 176.094 -0.088 0.000 1.035 174 V CA -0.972 61.129 62.300 -0.331 0.000 0.889 174 V CB 1.745 33.433 31.823 -0.226 0.000 0.988 174 V HN 0.599 nan 8.190 nan 0.000 0.440 175 I N 3.302 123.862 120.570 -0.017 0.000 2.363 175 I HA 0.115 4.285 4.170 0.001 0.000 0.292 175 I C 1.178 177.323 176.117 0.047 0.000 1.075 175 I CA 0.193 61.518 61.300 0.042 0.000 1.333 175 I CB 0.736 38.784 38.000 0.080 0.000 1.415 175 I HN 0.741 nan 8.210 nan 0.000 0.502 176 D N 4.853 125.276 120.400 0.038 0.000 2.110 176 D HA -0.043 4.597 4.640 0.001 0.000 0.202 176 D C 0.179 176.497 176.300 0.029 0.000 0.975 176 D CA 1.494 55.538 54.000 0.073 0.000 0.839 176 D CB 0.471 41.266 40.800 -0.007 0.000 0.996 176 D HN 0.568 nan 8.370 nan 0.000 0.464 177 Q N -1.317 118.482 119.800 -0.002 0.000 2.345 177 Q HA 0.556 4.896 4.340 0.001 0.000 0.275 177 Q C -0.380 175.624 176.000 0.007 0.000 1.063 177 Q CA -0.465 55.339 55.803 0.002 0.000 0.819 177 Q CB 2.646 31.378 28.738 -0.011 0.000 1.356 177 Q HN 0.302 nan 8.270 nan 0.000 0.418 178 G N 1.585 110.392 108.800 0.012 0.000 2.526 178 G HA2 -0.138 3.823 3.960 0.001 0.000 0.250 178 G HA3 -0.138 3.823 3.960 0.001 0.000 0.250 178 G C -1.296 173.614 174.900 0.017 0.000 1.289 178 G CA -0.862 44.247 45.100 0.014 0.000 0.947 178 G HN 0.530 nan 8.290 nan 0.000 0.517 179 E N -0.413 119.795 120.200 0.013 0.000 2.317 179 E HA 0.642 4.992 4.350 0.001 0.000 0.270 179 E C -0.247 176.341 176.600 -0.019 0.000 0.885 179 E CA -1.051 55.353 56.400 0.006 0.000 0.760 179 E CB 1.687 31.397 29.700 0.016 0.000 1.227 179 E HN 0.457 nan 8.360 nan 0.000 0.434 180 M N 1.218 120.783 119.600 -0.058 0.000 2.598 180 M HA 0.456 4.937 4.480 0.001 0.000 0.317 180 M C -0.826 175.401 176.300 -0.123 0.000 1.179 180 M CA -0.782 54.434 55.300 -0.141 0.000 0.936 180 M CB 1.302 33.706 32.600 -0.327 0.000 1.713 180 M HN 0.373 nan 8.290 nan 0.000 0.460 181 D N 1.310 121.638 120.400 -0.120 0.000 2.256 181 D HA 0.586 5.226 4.640 0.001 0.000 0.246 181 D C -0.950 175.126 176.300 -0.373 0.000 1.042 181 D CA -0.245 53.647 54.000 -0.179 0.000 0.841 181 D CB 2.561 43.376 40.800 0.025 0.000 1.223 181 D HN 0.209 nan 8.370 nan 0.000 0.470 182 V N 2.954 122.477 119.914 -0.652 0.000 2.417 182 V HA 0.367 4.487 4.120 0.001 0.000 0.291 182 V C -0.932 174.710 176.094 -0.753 0.000 1.024 182 V CA -0.673 61.294 62.300 -0.556 0.000 0.861 182 V CB 0.835 32.370 31.823 -0.479 0.000 0.985 182 V HN 0.388 nan 8.190 nan 0.000 0.436 183 Y N 2.714 122.887 120.300 -0.213 0.000 2.409 183 Y HA 0.688 5.238 4.550 0.001 0.000 0.343 183 Y C -0.119 175.720 175.900 -0.101 0.000 0.973 183 Y CA -1.000 57.023 58.100 -0.128 0.000 1.064 183 Y CB 2.227 40.661 38.460 -0.044 0.000 1.207 183 Y HN 0.346 nan 8.280 nan 0.000 0.452 184 V N 3.009 122.956 119.914 0.055 0.000 2.409 184 V HA 0.245 4.365 4.120 0.001 0.000 0.291 184 V C -0.365 175.764 176.094 0.058 0.000 1.020 184 V CA -1.489 60.830 62.300 0.031 0.000 0.848 184 V CB 1.100 32.914 31.823 -0.015 0.000 0.990 184 V HN 0.982 nan 8.190 nan 0.000 0.430 185 N N 4.926 123.654 118.700 0.047 0.000 2.725 185 N HA -0.220 4.520 4.740 0.001 0.000 0.251 185 N C 0.383 175.925 175.510 0.054 0.000 1.031 185 N CA 0.512 53.587 53.050 0.040 0.000 0.720 185 N CB -0.862 37.645 38.487 0.032 0.000 0.930 185 N HN 0.851 nan 8.380 nan 0.000 0.543 186 N N -1.892 116.849 118.700 0.067 0.000 2.713 186 N HA -0.193 4.548 4.740 0.001 0.000 0.251 186 N C -0.886 174.724 175.510 0.166 0.000 1.117 186 N CA 1.519 54.605 53.050 0.061 0.000 0.770 186 N CB -0.763 37.721 38.487 -0.005 0.000 1.137 186 N HN 0.715 nan 8.380 nan 0.000 0.566 187 E N -0.576 119.751 120.200 0.211 0.000 2.166 187 E HA 0.238 4.588 4.350 0.001 0.000 0.275 187 E C -0.327 176.453 176.600 0.299 0.000 0.941 187 E CA -0.839 55.705 56.400 0.241 0.000 0.784 187 E CB 1.034 30.816 29.700 0.137 0.000 1.115 187 E HN 0.206 nan 8.360 nan 0.000 0.399 188 W N 3.101 124.474 121.300 0.122 0.000 2.251 188 W HA 0.193 4.854 4.660 0.001 0.000 0.327 188 W C 0.340 176.765 176.519 -0.158 0.000 1.361 188 W CA 0.172 57.403 57.345 -0.189 0.000 1.234 188 W CB 0.633 29.987 29.460 -0.177 0.000 1.212 188 W HN 0.653 nan 8.180 nan 0.000 0.557 189 A N 3.727 126.034 122.820 -0.855 0.000 1.970 189 A HA 0.292 4.613 4.320 0.001 0.000 0.204 189 A C 0.528 177.351 177.584 -1.268 0.000 1.325 189 A CA 1.234 52.836 52.037 -0.725 0.000 0.767 189 A CB 0.079 18.802 19.000 -0.461 0.000 0.949 189 A HN 0.535 nan 8.150 nan 0.000 0.481 190 T N -1.474 111.996 114.554 -1.806 0.000 2.733 190 T HA 0.489 4.840 4.350 0.001 0.000 0.312 190 T C -0.925 173.206 174.700 -0.948 0.000 1.590 190 T CA 0.147 61.448 62.100 -1.332 0.000 1.005 190 T CB 1.045 69.582 68.868 -0.552 0.000 1.528 190 T HN 0.779 nan 8.240 nan 0.000 0.496 191 S N 0.742 116.301 115.700 -0.236 0.000 2.722 191 S HA 0.884 5.354 4.470 0.001 0.000 0.292 191 S C -0.818 173.724 174.600 -0.098 0.000 1.135 191 S CA -0.610 57.554 58.200 -0.060 0.000 1.003 191 S CB 1.467 64.759 63.200 0.153 0.000 1.067 191 S HN 0.707 nan 8.310 nan 0.000 0.546 192 V N 0.927 120.794 119.914 -0.078 0.000 2.577 192 V HA 0.743 4.863 4.120 0.001 0.000 0.303 192 V C 0.686 176.782 176.094 0.002 0.000 1.042 192 V CA -0.311 61.968 62.300 -0.035 0.000 0.872 192 V CB 1.274 33.077 31.823 -0.034 0.000 0.998 192 V HN 1.208 nan 8.190 nan 0.000 0.423 193 G N 1.961 110.774 108.800 0.022 0.000 2.753 193 G HA2 0.531 4.492 3.960 0.001 0.000 0.285 193 G HA3 0.531 4.492 3.960 0.001 0.000 0.285 193 G C -0.383 174.537 174.900 0.033 0.000 1.344 193 G CA -0.609 44.507 45.100 0.026 0.000 1.050 193 G HN 0.766 nan 8.290 nan 0.000 0.532 194 E N -0.525 119.690 120.200 0.026 0.000 2.529 194 E HA 0.281 4.631 4.350 0.001 0.000 0.259 194 E C 1.320 177.930 176.600 0.017 0.000 0.966 194 E CA 1.047 57.460 56.400 0.022 0.000 0.937 194 E CB -0.126 29.584 29.700 0.017 0.000 0.923 194 E HN 1.219 nan 8.360 nan 0.000 0.468 195 G N 2.757 111.564 108.800 0.012 0.000 2.179 195 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 195 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 195 G C 0.479 175.383 174.900 0.008 0.000 0.977 195 G CA 0.113 45.211 45.100 -0.003 0.000 0.641 195 G HN 0.888 nan 8.290 nan 0.000 0.533 196 G N -0.547 108.271 108.800 0.031 0.000 2.543 196 G HA2 0.818 4.778 3.960 0.001 0.000 0.290 196 G HA3 0.818 4.778 3.960 0.001 0.000 0.290 196 G C 0.190 175.123 174.900 0.055 0.000 1.310 196 G CA 0.850 45.984 45.100 0.057 0.000 1.025 196 G HN 1.841 nan 8.290 nan 0.000 0.502 197 S N -1.785 113.981 115.700 0.110 0.000 2.587 197 S HA 0.774 5.244 4.470 0.001 0.000 0.269 197 S C -1.074 173.668 174.600 0.237 0.000 1.154 197 S CA -0.862 57.348 58.200 0.017 0.000 0.824 197 S CB 1.541 64.723 63.200 -0.030 0.000 1.118 197 S HN 1.730 nan 8.310 nan 0.000 0.462 198 F N -2.224 117.753 119.950 0.044 0.000 2.719 198 F HA 0.831 5.359 4.527 0.000 0.000 0.309 198 F C 0.581 176.530 175.800 0.249 0.000 1.138 198 F CA -0.234 57.848 58.000 0.136 0.000 0.943 198 F CB 1.017 40.047 39.000 0.051 0.000 1.304 198 F HN 1.584 nan 8.300 nan 0.000 0.445 199 G N 0.939 109.970 108.800 0.385 0.000 2.132 199 G HA2 -0.271 3.689 3.960 0.001 0.000 0.234 199 G HA3 -0.271 3.689 3.960 0.001 0.000 0.234 199 G C 0.738 175.769 174.900 0.219 0.000 0.989 199 G CA 0.335 45.604 45.100 0.281 0.000 0.676 199 G HN 1.137 nan 8.290 nan 0.000 0.522 200 E N 0.023 120.355 120.200 0.220 0.000 2.153 200 E HA -0.066 4.284 4.350 0.001 0.000 0.194 200 E C 2.345 178.794 176.600 -0.252 0.000 0.988 200 E CA 1.203 57.519 56.400 -0.139 0.000 0.811 200 E CB -0.364 29.132 29.700 -0.340 0.000 0.746 200 E HN 0.625 nan 8.360 nan 0.000 0.466 201 L N 1.561 122.667 121.223 -0.195 0.000 2.127 201 L HA -0.053 4.287 4.340 0.001 0.000 0.211 201 L C 2.495 179.101 176.870 -0.441 0.000 1.089 201 L CA 1.823 56.450 54.840 -0.354 0.000 0.757 201 L CB -0.813 41.042 42.059 -0.339 0.000 0.899 201 L HN 0.215 nan 8.230 nan 0.000 0.434 202 A N -1.144 121.522 122.820 -0.257 0.000 2.125 202 A HA -0.134 4.186 4.320 0.001 0.000 0.219 202 A C 2.180 179.640 177.584 -0.206 0.000 1.156 202 A CA 1.336 53.258 52.037 -0.192 0.000 0.671 202 A CB -0.746 18.218 19.000 -0.061 0.000 0.794 202 A HN 0.495 nan 8.150 nan 0.000 0.459 203 L N -0.561 120.474 121.223 -0.312 0.000 2.291 203 L HA -0.097 4.244 4.340 0.001 0.000 0.214 203 L C 2.284 178.967 176.870 -0.311 0.000 1.120 203 L CA 1.324 55.907 54.840 -0.427 0.000 0.799 203 L CB -0.370 41.124 42.059 -0.942 0.000 0.925 203 L HN 0.703 nan 8.230 nan 0.000 0.446 204 I N -3.806 116.598 120.570 -0.276 0.000 3.616 204 I HA 0.131 4.301 4.170 0.001 0.000 0.296 204 I C 0.335 176.487 176.117 0.058 0.000 1.226 204 I CA -0.312 60.938 61.300 -0.083 0.000 1.394 204 I CB 0.448 38.429 38.000 -0.031 0.000 1.171 204 I HN 0.002 nan 8.210 nan 0.000 0.442 205 Y N -0.927 119.327 120.300 -0.077 0.000 2.624 205 Y HA 0.744 5.294 4.550 0.001 0.000 0.334 205 Y C 0.316 176.194 175.900 -0.036 0.000 1.155 205 Y CA -1.108 56.955 58.100 -0.061 0.000 1.046 205 Y CB 0.831 39.257 38.460 -0.057 0.000 1.316 205 Y HN 0.099 nan 8.280 nan 0.000 0.457 206 G N 0.439 109.301 108.800 0.104 0.000 2.131 206 G HA2 0.093 4.053 3.960 0.001 0.000 0.223 206 G HA3 0.093 4.053 3.960 0.001 0.000 0.223 206 G C -0.306 174.741 174.900 0.245 0.000 0.990 206 G CA 0.073 45.292 45.100 0.198 0.000 0.671 206 G HN 1.621 nan 8.290 nan 0.000 0.521 207 T N -2.241 112.427 114.554 0.190 0.000 2.900 207 T HA 0.685 5.036 4.350 0.001 0.000 0.303 207 T C -3.200 171.553 174.700 0.088 0.000 1.142 207 T CA -1.635 60.564 62.100 0.165 0.000 1.007 207 T CB 2.752 71.773 68.868 0.256 0.000 1.156 207 T HN 0.015 nan 8.240 nan 0.000 0.490 208 P HA 0.171 nan 4.420 nan 0.000 0.264 208 P C -0.113 177.219 177.300 0.053 0.000 1.193 208 P CA -0.356 62.778 63.100 0.058 0.000 0.763 208 P CB 0.359 32.088 31.700 0.049 0.000 0.810 209 R N 2.746 123.278 120.500 0.053 0.000 2.522 209 R HA 0.104 4.445 4.340 0.001 0.000 0.284 209 R C 1.224 177.550 176.300 0.042 0.000 1.032 209 R CA 0.124 56.256 56.100 0.053 0.000 1.049 209 R CB 0.004 30.344 30.300 0.067 0.000 0.956 209 R HN 0.507 nan 8.270 nan 0.000 0.422 210 A N 1.675 124.518 122.820 0.037 0.000 2.208 210 A HA 0.290 4.610 4.320 0.001 0.000 0.209 210 A C 0.557 178.151 177.584 0.017 0.000 1.161 210 A CA 1.115 53.168 52.037 0.027 0.000 0.782 210 A CB 0.244 19.258 19.000 0.022 0.000 0.816 210 A HN 0.718 nan 8.150 nan 0.000 0.477 211 A N -2.061 120.770 122.820 0.018 0.000 2.612 211 A HA 0.607 4.927 4.320 0.001 0.000 0.293 211 A C -0.414 177.174 177.584 0.007 0.000 1.075 211 A CA -0.363 51.676 52.037 0.003 0.000 0.680 211 A CB 0.311 19.290 19.000 -0.035 0.000 1.279 211 A HN 0.027 nan 8.150 nan 0.000 0.411 212 T N 1.131 115.698 114.554 0.022 0.000 2.856 212 T HA 0.538 4.888 4.350 0.001 0.000 0.292 212 T C -0.460 174.233 174.700 -0.013 0.000 0.980 212 T CA -0.079 62.032 62.100 0.017 0.000 1.091 212 T CB 0.791 69.680 68.868 0.035 0.000 0.936 212 T HN 0.661 nan 8.240 nan 0.000 0.503 213 V N 4.799 124.646 119.914 -0.111 0.000 2.444 213 V HA 0.474 4.594 4.120 0.001 0.000 0.294 213 V C -0.121 175.822 176.094 -0.251 0.000 1.022 213 V CA -0.890 61.243 62.300 -0.278 0.000 0.850 213 V CB 1.643 33.103 31.823 -0.605 0.000 0.992 213 V HN 0.748 nan 8.190 nan 0.000 0.426 214 K N 2.607 122.909 120.400 -0.163 0.000 2.259 214 K HA 0.812 5.132 4.320 0.001 0.000 0.249 214 K C -0.269 176.243 176.600 -0.148 0.000 0.942 214 K CA -0.731 55.483 56.287 -0.120 0.000 0.816 214 K CB 2.551 35.078 32.500 0.046 0.000 1.155 214 K HN 0.760 nan 8.250 nan 0.000 0.428 215 A N 2.208 124.941 122.820 -0.146 0.000 2.444 215 A HA 0.036 4.356 4.320 0.001 0.000 0.273 215 A C 1.025 178.601 177.584 -0.014 0.000 1.136 215 A CA 0.133 52.121 52.037 -0.081 0.000 0.799 215 A CB 0.162 19.146 19.000 -0.026 0.000 1.081 215 A HN 0.910 nan 8.150 nan 0.000 0.509 216 K N 1.792 122.190 120.400 -0.002 0.000 2.098 216 K HA -0.034 4.286 4.320 0.001 0.000 0.203 216 K C 0.970 177.584 176.600 0.024 0.000 1.051 216 K CA 1.661 57.966 56.287 0.030 0.000 0.957 216 K CB 0.005 32.528 32.500 0.039 0.000 0.738 216 K HN 0.845 nan 8.250 nan 0.000 0.447 217 T N -1.074 113.491 114.554 0.018 0.000 2.870 217 T HA 0.320 4.670 4.350 0.001 0.000 0.277 217 T C -0.179 174.537 174.700 0.026 0.000 1.000 217 T CA -1.114 60.997 62.100 0.018 0.000 0.982 217 T CB 0.803 69.679 68.868 0.015 0.000 1.249 217 T HN -0.044 nan 8.240 nan 0.000 0.589 218 N N 0.901 119.616 118.700 0.025 0.000 2.458 218 N HA 0.389 5.129 4.740 0.001 0.000 0.258 218 N C -0.159 175.371 175.510 0.032 0.000 1.219 218 N CA -0.213 52.857 53.050 0.032 0.000 0.902 218 N CB 0.712 39.208 38.487 0.016 0.000 1.076 218 N HN 0.778 nan 8.380 nan 0.000 0.455 219 V N -1.289 118.659 119.914 0.056 0.000 3.007 219 V HA 0.741 4.861 4.120 0.001 0.000 0.311 219 V C -0.526 175.585 176.094 0.029 0.000 1.120 219 V CA -1.065 61.264 62.300 0.048 0.000 0.980 219 V CB 2.189 34.054 31.823 0.071 0.000 1.033 219 V HN 0.533 nan 8.190 nan 0.000 0.429 220 K N 3.461 123.843 120.400 -0.030 0.000 2.376 220 K HA 0.798 5.119 4.320 0.001 0.000 0.257 220 K C -1.535 174.961 176.600 -0.172 0.000 0.939 220 K CA -0.521 55.687 56.287 -0.133 0.000 0.809 220 K CB 1.363 33.750 32.500 -0.188 0.000 1.121 220 K HN 0.925 nan 8.250 nan 0.000 0.425 221 L N 3.155 124.253 121.223 -0.208 0.000 2.319 221 L HA 0.659 5.000 4.340 0.001 0.000 0.267 221 L C -0.775 175.852 176.870 -0.405 0.000 1.011 221 L CA -1.065 53.672 54.840 -0.172 0.000 0.818 221 L CB 1.661 43.733 42.059 0.022 0.000 1.316 221 L HN 0.591 nan 8.230 nan 0.000 0.432 222 W N 0.236 121.484 121.300 -0.088 0.000 2.478 222 W HA 0.670 5.330 4.660 0.000 0.000 0.318 222 W C 0.347 176.665 176.519 -0.335 0.000 1.062 222 W CA -0.477 56.756 57.345 -0.188 0.000 1.210 222 W CB 2.016 31.356 29.460 -0.200 0.000 1.325 222 W HN 0.456 nan 8.180 nan 0.000 0.496 223 G N 2.776 111.302 108.800 -0.457 0.000 2.498 223 G HA2 0.825 4.786 3.960 0.001 0.000 0.312 223 G HA3 0.825 4.786 3.960 0.001 0.000 0.312 223 G C -1.955 172.281 174.900 -1.107 0.000 1.230 223 G CA -0.843 43.675 45.100 -0.970 0.000 0.968 223 G HN 0.547 nan 8.290 nan 0.000 0.481 224 I N 0.556 120.798 120.570 -0.546 0.000 2.752 224 I HA 0.334 4.504 4.170 0.001 0.000 0.295 224 I C -1.301 174.880 176.117 0.107 0.000 1.219 224 I CA -1.074 60.190 61.300 -0.060 0.000 1.030 224 I CB 2.464 40.552 38.000 0.146 0.000 1.259 224 I HN 0.678 nan 8.210 nan 0.000 0.423 225 D N 6.097 126.661 120.400 0.274 0.000 2.326 225 D HA 0.218 4.859 4.640 0.001 0.000 0.251 225 D C 0.605 177.019 176.300 0.190 0.000 1.023 225 D CA -0.668 53.464 54.000 0.220 0.000 0.966 225 D CB 1.811 42.767 40.800 0.260 0.000 1.156 225 D HN 0.628 nan 8.370 nan 0.000 0.494 226 R N 0.597 121.177 120.500 0.134 0.000 2.091 226 R HA -0.229 4.111 4.340 0.001 0.000 0.238 226 R C 1.405 177.841 176.300 0.227 0.000 1.136 226 R CA 2.123 58.300 56.100 0.128 0.000 0.959 226 R CB -0.353 29.980 30.300 0.056 0.000 0.856 226 R HN 0.600 nan 8.270 nan 0.000 0.437 227 D N -0.484 120.062 120.400 0.244 0.000 2.092 227 D HA -0.139 4.502 4.640 0.001 0.000 0.193 227 D C 1.671 178.082 176.300 0.185 0.000 0.994 227 D CA 2.103 56.282 54.000 0.298 0.000 0.828 227 D CB 0.000 40.942 40.800 0.236 0.000 0.963 227 D HN 0.197 nan 8.370 nan 0.000 0.450 228 S N -1.222 114.605 115.700 0.211 0.000 2.368 228 S HA -0.173 4.298 4.470 0.001 0.000 0.225 228 S C 1.713 176.421 174.600 0.180 0.000 1.030 228 S CA 1.016 59.350 58.200 0.223 0.000 0.999 228 S CB -0.689 62.686 63.200 0.291 0.000 0.844 228 S HN 0.459 nan 8.310 nan 0.000 0.459 229 Y N 2.488 122.839 120.300 0.084 0.000 2.097 229 Y HA -0.179 4.372 4.550 0.000 0.000 0.282 229 Y C 2.466 178.360 175.900 -0.009 0.000 1.152 229 Y CA 1.625 59.740 58.100 0.026 0.000 1.136 229 Y CB -0.195 38.259 38.460 -0.011 0.000 0.975 229 Y HN 0.043 nan 8.280 nan 0.000 0.498 230 R N -0.129 120.438 120.500 0.111 0.000 2.081 230 R HA -0.125 4.215 4.340 0.001 0.000 0.235 230 R C 2.391 178.637 176.300 -0.090 0.000 1.131 230 R CA 1.745 57.856 56.100 0.018 0.000 0.960 230 R CB -0.251 30.175 30.300 0.211 0.000 0.856 230 R HN 0.383 nan 8.270 nan 0.000 0.436 231 R N 0.232 120.634 120.500 -0.163 0.000 2.115 231 R HA -0.012 4.329 4.340 0.001 0.000 0.226 231 R C 2.278 178.401 176.300 -0.294 0.000 1.100 231 R CA 0.900 56.745 56.100 -0.424 0.000 0.980 231 R CB -0.225 29.413 30.300 -1.104 0.000 0.875 231 R HN 0.255 nan 8.270 nan 0.000 0.445 232 I N 0.729 121.206 120.570 -0.154 0.000 2.179 232 I HA -0.296 3.874 4.170 0.001 0.000 0.242 232 I C 1.953 177.988 176.117 -0.137 0.000 1.088 232 I CA 1.216 62.484 61.300 -0.053 0.000 1.357 232 I CB -0.180 37.803 38.000 -0.029 0.000 1.051 232 I HN 0.069 nan 8.210 nan 0.000 0.409 233 L N -0.359 120.712 121.223 -0.252 0.000 2.083 233 L HA -0.208 4.132 4.340 0.001 0.000 0.209 233 L C 2.472 179.255 176.870 -0.144 0.000 1.083 233 L CA 1.764 56.453 54.840 -0.252 0.000 0.752 233 L CB -0.603 41.220 42.059 -0.394 0.000 0.899 233 L HN 0.270 nan 8.230 nan 0.000 0.433 234 M N -1.158 118.368 119.600 -0.124 0.000 2.099 234 M HA -0.109 4.371 4.480 0.001 0.000 0.262 234 M C 2.165 178.431 176.300 -0.056 0.000 1.067 234 M CA 2.089 57.344 55.300 -0.076 0.000 1.124 234 M CB -0.568 31.992 32.600 -0.067 0.000 1.353 234 M HN 0.264 nan 8.290 nan 0.000 0.410 235 G N -0.621 108.148 108.800 -0.052 0.000 2.440 235 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 235 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 235 G C 1.495 176.387 174.900 -0.013 0.000 1.154 235 G CA 1.199 46.295 45.100 -0.006 0.000 0.767 235 G HN 0.546 nan 8.290 nan 0.000 0.552 236 S N 0.205 115.884 115.700 -0.034 0.000 2.356 236 S HA -0.200 4.270 4.470 0.001 0.000 0.223 236 S C 2.636 177.215 174.600 -0.036 0.000 1.032 236 S CA 2.607 60.783 58.200 -0.041 0.000 1.005 236 S CB -0.799 62.360 63.200 -0.068 0.000 0.867 236 S HN 0.584 nan 8.310 nan 0.000 0.449 237 T N 0.324 114.853 114.554 -0.041 0.000 2.904 237 T HA 0.098 4.448 4.350 0.001 0.000 0.267 237 T C 1.909 176.596 174.700 -0.021 0.000 1.059 237 T CA 1.073 63.155 62.100 -0.030 0.000 1.137 237 T CB -0.522 68.329 68.868 -0.029 0.000 0.879 237 T HN 0.402 nan 8.240 nan 0.000 0.467 238 L N 1.147 122.358 121.223 -0.019 0.000 2.046 238 L HA -0.020 4.321 4.340 0.001 0.000 0.208 238 L C 3.111 179.976 176.870 -0.009 0.000 1.077 238 L CA 1.907 56.740 54.840 -0.012 0.000 0.747 238 L CB -0.434 41.619 42.059 -0.009 0.000 0.896 238 L HN 0.442 nan 8.230 nan 0.000 0.432 239 R N 0.012 120.507 120.500 -0.009 0.000 2.299 239 R HA -0.071 4.269 4.340 0.001 0.000 0.197 239 R C 1.651 177.945 176.300 -0.010 0.000 0.971 239 R CA 0.578 56.674 56.100 -0.007 0.000 1.030 239 R CB -0.216 30.081 30.300 -0.005 0.000 0.932 239 R HN 0.232 nan 8.270 nan 0.000 0.477 240 K N 0.549 120.941 120.400 -0.013 0.000 2.486 240 K HA 0.016 4.336 4.320 0.001 0.000 0.194 240 K C 1.167 177.762 176.600 -0.009 0.000 1.033 240 K CA 0.704 56.984 56.287 -0.012 0.000 1.004 240 K CB 0.151 32.642 32.500 -0.015 0.000 0.798 240 K HN 0.286 nan 8.250 nan 0.000 0.495 241 R N 0.000 120.495 120.500 -0.008 0.000 2.786 241 R HA 0.000 4.340 4.340 0.001 0.000 0.208 241 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 241 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535