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 2jay_1_A DATA FIRST_RESID 58 DATA SEQUENCE TTIVALKYPG GVVMAGDRRX XXXXXXXGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAXXXXXX XXXXXXXXXX FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAI 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 58 T HA 0.000 nan 4.350 nan 0.000 0.228 58 T C 0.000 174.720 174.700 0.033 0.000 1.109 58 T CA 0.000 62.116 62.100 0.026 0.000 1.349 58 T CB 0.000 68.882 68.868 0.023 0.000 0.612 59 T N 2.498 117.078 114.554 0.042 0.000 2.851 59 T HA 0.611 4.961 4.350 0.001 0.000 0.298 59 T C -0.338 174.393 174.700 0.052 0.000 0.977 59 T CA -0.075 62.057 62.100 0.054 0.000 1.126 59 T CB -0.043 68.865 68.868 0.067 0.000 0.916 59 T HN 0.386 nan 8.240 nan 0.000 0.529 60 I N 3.538 124.142 120.570 0.056 0.000 2.466 60 I HA 0.398 4.569 4.170 0.001 0.000 0.289 60 I C -0.123 176.040 176.117 0.077 0.000 1.026 60 I CA -0.835 60.501 61.300 0.060 0.000 1.078 60 I CB 1.988 40.019 38.000 0.051 0.000 1.249 60 I HN 0.504 nan 8.210 nan 0.000 0.429 61 V N 2.895 122.860 119.914 0.086 0.000 2.769 61 V HA 1.044 5.164 4.120 0.001 0.000 0.312 61 V C -0.306 175.859 176.094 0.118 0.000 1.058 61 V CA -0.694 61.669 62.300 0.106 0.000 0.952 61 V CB 1.647 33.534 31.823 0.107 0.000 1.019 61 V HN 0.878 nan 8.190 nan 0.000 0.445 62 A N 4.755 127.659 122.820 0.141 0.000 2.437 62 A HA 0.873 5.193 4.320 0.001 0.000 0.293 62 A C -1.106 176.594 177.584 0.192 0.000 1.038 62 A CA -0.535 51.596 52.037 0.158 0.000 0.708 62 A CB 1.459 20.547 19.000 0.146 0.000 1.251 62 A HN 2.128 nan 8.150 nan 0.000 0.409 63 L N -0.725 120.636 121.223 0.230 0.000 2.422 63 L HA 0.745 5.086 4.340 0.001 0.000 0.264 63 L C -0.553 176.517 176.870 0.333 0.000 0.984 63 L CA -0.739 54.284 54.840 0.306 0.000 0.819 63 L CB 1.578 43.864 42.059 0.379 0.000 1.330 63 L HN 0.472 nan 8.230 nan 0.000 0.410 64 K N 2.009 122.611 120.400 0.337 0.000 2.270 64 K HA 0.503 4.823 4.320 0.001 0.000 0.276 64 K C -1.324 175.476 176.600 0.334 0.000 1.023 64 K CA -0.264 56.174 56.287 0.251 0.000 0.955 64 K CB 0.851 33.459 32.500 0.179 0.000 0.975 64 K HN 0.763 nan 8.250 nan 0.000 0.471 65 Y N -0.442 119.941 120.300 0.139 0.000 2.581 65 Y HA 0.455 5.006 4.550 0.001 0.000 0.345 65 Y C -2.878 173.058 175.900 0.060 0.000 1.036 65 Y CA -3.635 54.505 58.100 0.066 0.000 1.042 65 Y CB 0.674 39.160 38.460 0.043 0.000 1.289 65 Y HN 0.399 nan 8.280 nan 0.000 0.471 66 P HA 0.221 nan 4.420 nan 0.000 0.257 66 P C 0.619 177.993 177.300 0.122 0.000 1.269 66 P CA 1.761 64.915 63.100 0.090 0.000 1.122 66 P CB 0.175 31.936 31.700 0.101 0.000 1.285 67 G N 1.735 110.484 108.800 -0.085 0.000 3.211 67 G HA2 0.156 4.117 3.960 0.001 0.000 0.202 67 G HA3 0.156 4.117 3.960 0.001 0.000 0.202 67 G C 0.273 175.049 174.900 -0.207 0.000 1.035 67 G CA 0.148 45.227 45.100 -0.035 0.000 0.846 67 G HN 0.814 nan 8.290 nan 0.000 0.464 68 G N -1.431 106.861 108.800 -0.847 0.000 2.552 68 G HA2 0.589 4.549 3.960 0.001 0.000 0.137 68 G HA3 0.589 4.549 3.960 0.001 0.000 0.137 68 G C -1.672 172.850 174.900 -0.631 0.000 1.135 68 G CA 0.669 45.486 45.100 -0.472 0.000 1.047 68 G HN 1.564 nan 8.290 nan 0.000 0.501 69 V N -0.533 119.284 119.914 -0.160 0.000 2.932 69 V HA 0.754 4.875 4.120 0.001 0.000 0.307 69 V C -1.281 175.004 176.094 0.318 0.000 1.147 69 V CA -0.568 61.803 62.300 0.119 0.000 0.951 69 V CB 1.756 33.648 31.823 0.114 0.000 1.031 69 V HN 1.421 nan 8.190 nan 0.000 0.426 70 V N 7.837 127.956 119.914 0.340 0.000 2.495 70 V HA 0.717 4.837 4.120 0.001 0.000 0.298 70 V C -0.464 175.739 176.094 0.181 0.000 1.031 70 V CA -0.516 61.932 62.300 0.247 0.000 0.871 70 V CB 1.651 33.595 31.823 0.202 0.000 0.988 70 V HN 0.998 nan 8.190 nan 0.000 0.432 71 M N 7.038 126.723 119.600 0.140 0.000 2.253 71 M HA 0.852 5.332 4.480 0.001 0.000 0.314 71 M C -0.801 175.548 176.300 0.082 0.000 1.019 71 M CA -0.374 54.996 55.300 0.117 0.000 0.932 71 M CB 1.542 34.214 32.600 0.119 0.000 1.606 71 M HN 0.824 nan 8.290 nan 0.000 0.430 72 A N 3.469 126.334 122.820 0.076 0.000 2.371 72 A HA 0.931 5.251 4.320 0.001 0.000 0.311 72 A C -0.642 176.973 177.584 0.051 0.000 1.068 72 A CA -0.537 51.533 52.037 0.055 0.000 0.744 72 A CB 1.639 20.674 19.000 0.058 0.000 1.239 72 A HN 0.946 nan 8.150 nan 0.000 0.435 73 G N 0.902 109.721 108.800 0.031 0.000 2.638 73 G HA2 0.554 4.514 3.960 0.001 0.000 0.302 73 G HA3 0.554 4.514 3.960 0.001 0.000 0.302 73 G C -1.290 173.626 174.900 0.027 0.000 1.365 73 G CA -0.577 44.540 45.100 0.029 0.000 0.987 73 G HN 0.586 nan 8.290 nan 0.000 0.495 74 D N 0.285 120.706 120.400 0.036 0.000 2.423 74 D HA 0.307 4.948 4.640 0.001 0.000 0.238 74 D C 0.851 177.164 176.300 0.022 0.000 1.142 74 D CA 0.549 54.571 54.000 0.036 0.000 0.884 74 D CB 1.338 42.158 40.800 0.034 0.000 1.199 74 D HN 0.652 nan 8.370 nan 0.000 0.438 75 R N 0.001 120.514 120.500 0.023 0.000 2.869 75 R HA 0.786 5.126 4.340 0.001 0.000 0.263 75 R C -0.409 175.897 176.300 0.011 0.000 1.066 75 R CA -1.022 55.088 56.100 0.016 0.000 0.960 75 R CB 2.328 32.636 30.300 0.013 0.000 1.221 75 R HN 0.550 nan 8.270 nan 0.000 0.474 86 R N 0.151 120.668 120.500 0.028 0.000 2.707 86 R HA 0.488 4.828 4.340 0.001 0.000 0.270 86 R C -1.054 175.274 176.300 0.047 0.000 1.083 86 R CA -0.622 55.498 56.100 0.033 0.000 1.182 86 R CB 0.918 31.235 30.300 0.029 0.000 1.084 86 R HN 0.032 nan 8.270 nan 0.000 0.528 87 D N 1.213 121.647 120.400 0.057 0.000 2.389 87 D HA 0.054 4.694 4.640 0.001 0.000 0.247 87 D C 0.923 177.276 176.300 0.089 0.000 1.128 87 D CA -0.013 54.041 54.000 0.089 0.000 0.884 87 D CB 1.732 42.590 40.800 0.097 0.000 1.194 87 D HN 0.532 nan 8.370 nan 0.000 0.441 88 V N 0.342 120.317 119.914 0.101 0.000 3.431 88 V HA 0.209 4.329 4.120 0.001 0.000 0.255 88 V C 0.942 177.075 176.094 0.065 0.000 1.403 88 V CA -0.220 62.122 62.300 0.071 0.000 1.101 88 V CB 0.066 31.917 31.823 0.046 0.000 0.891 88 V HN 0.239 nan 8.190 nan 0.000 0.446 89 R N 1.049 121.594 120.500 0.076 0.000 2.582 89 R HA 0.410 4.750 4.340 0.001 0.000 0.271 89 R C 0.550 176.828 176.300 -0.036 0.000 1.078 89 R CA 0.201 56.261 56.100 -0.066 0.000 1.127 89 R CB 0.877 31.029 30.300 -0.247 0.000 1.038 89 R HN 0.326 nan 8.270 nan 0.000 0.500 90 K N 0.861 121.168 120.400 -0.156 0.000 2.481 90 K HA 0.201 4.521 4.320 0.001 0.000 0.210 90 K C -0.908 175.659 176.600 -0.055 0.000 1.161 90 K CA -0.097 56.197 56.287 0.011 0.000 1.023 90 K CB 1.538 34.060 32.500 0.037 0.000 0.971 90 K HN 0.199 nan 8.250 nan 0.000 0.577 91 V N 2.092 121.827 119.914 -0.298 0.000 2.384 91 V HA 0.390 4.511 4.120 0.001 0.000 0.287 91 V C -1.269 174.588 176.094 -0.394 0.000 1.020 91 V CA -0.686 61.506 62.300 -0.180 0.000 0.850 91 V CB 0.694 32.469 31.823 -0.081 0.000 0.987 91 V HN 0.064 nan 8.190 nan 0.000 0.436 92 Y N 3.659 124.009 120.300 0.083 0.000 2.442 92 Y HA 0.566 5.116 4.550 0.001 0.000 0.344 92 Y C 0.174 176.131 175.900 0.096 0.000 0.976 92 Y CA -0.880 57.269 58.100 0.082 0.000 1.040 92 Y CB 1.834 40.346 38.460 0.087 0.000 1.228 92 Y HN 0.459 nan 8.280 nan 0.000 0.451 93 I N 2.914 123.618 120.570 0.223 0.000 2.517 93 I HA 0.016 4.187 4.170 0.001 0.000 0.285 93 I C 0.977 177.192 176.117 0.162 0.000 1.106 93 I CA 0.427 61.823 61.300 0.160 0.000 1.402 93 I CB 0.905 38.961 38.000 0.094 0.000 1.399 93 I HN 0.874 nan 8.210 nan 0.000 0.535 94 T N 0.541 115.193 114.554 0.163 0.000 3.039 94 T HA 0.093 4.443 4.350 0.001 0.000 0.250 94 T C 0.270 174.985 174.700 0.025 0.000 1.052 94 T CA 0.101 62.273 62.100 0.121 0.000 1.125 94 T CB 0.069 69.073 68.868 0.227 0.000 0.908 94 T HN 0.713 nan 8.240 nan 0.000 0.473 95 D N -0.216 120.211 120.400 0.045 0.000 2.812 95 D HA 0.196 4.836 4.640 0.001 0.000 0.318 95 D C -0.309 176.004 176.300 0.022 0.000 1.234 95 D CA -0.611 53.403 54.000 0.023 0.000 0.989 95 D CB 0.294 41.099 40.800 0.009 0.000 1.442 95 D HN -0.227 nan 8.370 nan 0.000 0.537 96 D N -1.222 119.175 120.400 -0.005 0.000 2.315 96 D HA -0.132 4.508 4.640 0.001 0.000 0.211 96 D C 0.207 176.264 176.300 -0.405 0.000 0.977 96 D CA 1.448 55.341 54.000 -0.178 0.000 0.894 96 D CB 0.039 40.747 40.800 -0.153 0.000 0.910 96 D HN 0.369 nan 8.370 nan 0.000 0.490 97 Y N -1.210 119.139 120.300 0.082 0.000 2.767 97 Y HA 0.130 4.680 4.550 0.001 0.000 0.254 97 Y C 0.373 176.391 175.900 0.197 0.000 1.133 97 Y CA -0.381 57.796 58.100 0.128 0.000 1.225 97 Y CB 0.738 39.292 38.460 0.158 0.000 1.312 97 Y HN -0.199 nan 8.280 nan 0.000 0.560 98 T N -1.401 113.318 114.554 0.276 0.000 2.906 98 T HA 0.925 5.276 4.350 0.001 0.000 0.295 98 T C -0.676 174.166 174.700 0.238 0.000 1.075 98 T CA -0.903 61.377 62.100 0.300 0.000 1.005 98 T CB 2.410 71.477 68.868 0.332 0.000 1.136 98 T HN 0.096 nan 8.240 nan 0.000 0.498 99 A N 1.731 124.702 122.820 0.252 0.000 2.459 99 A HA 0.789 5.109 4.320 0.001 0.000 0.296 99 A C -0.056 177.660 177.584 0.220 0.000 1.039 99 A CA -0.873 51.295 52.037 0.220 0.000 0.698 99 A CB 1.334 20.435 19.000 0.168 0.000 1.261 99 A HN 1.351 nan 8.150 nan 0.000 0.405 100 T N -0.343 114.349 114.554 0.229 0.000 2.824 100 T HA 0.731 5.081 4.350 0.001 0.000 0.280 100 T C 0.134 174.932 174.700 0.164 0.000 0.995 100 T CA -0.119 62.089 62.100 0.180 0.000 1.009 100 T CB 1.724 70.703 68.868 0.185 0.000 0.955 100 T HN 1.546 nan 8.240 nan 0.000 0.452 101 G N 3.060 111.920 108.800 0.101 0.000 2.728 101 G HA2 0.587 4.547 3.960 0.001 0.000 0.296 101 G HA3 0.587 4.547 3.960 0.001 0.000 0.296 101 G C -0.579 174.334 174.900 0.021 0.000 1.401 101 G CA -0.767 44.377 45.100 0.074 0.000 1.007 101 G HN 0.872 nan 8.290 nan 0.000 0.527 102 I N 2.433 123.008 120.570 0.008 0.000 2.315 102 I HA 0.299 4.470 4.170 0.001 0.000 0.291 102 I C 0.873 176.972 176.117 -0.031 0.000 1.006 102 I CA -0.652 60.605 61.300 -0.072 0.000 1.265 102 I CB 1.839 39.751 38.000 -0.146 0.000 1.387 102 I HN 0.524 nan 8.210 nan 0.000 0.475 103 A N 5.803 128.600 122.820 -0.039 0.000 2.475 103 A HA 0.621 4.941 4.320 0.001 0.000 0.293 103 A C 0.552 178.120 177.584 -0.027 0.000 1.252 103 A CA 0.480 52.507 52.037 -0.016 0.000 0.920 103 A CB -0.463 18.533 19.000 -0.007 0.000 1.125 103 A HN 1.029 nan 8.150 nan 0.000 0.528 104 G N 0.900 109.694 108.800 -0.010 0.000 2.367 104 G HA2 0.466 4.427 3.960 0.001 0.000 0.272 104 G HA3 0.466 4.427 3.960 0.001 0.000 0.272 104 G C -0.192 174.714 174.900 0.011 0.000 1.271 104 G CA 0.012 45.107 45.100 -0.008 0.000 0.893 104 G HN 1.303 nan 8.290 nan 0.000 0.485 105 T N -0.846 113.716 114.554 0.014 0.000 2.918 105 T HA 0.556 4.907 4.350 0.001 0.000 0.302 105 T C 1.686 176.417 174.700 0.051 0.000 1.045 105 T CA 0.970 63.087 62.100 0.029 0.000 1.114 105 T CB 1.566 70.449 68.868 0.024 0.000 0.965 105 T HN 1.862 nan 8.240 nan 0.000 0.540 106 A N 2.101 124.961 122.820 0.068 0.000 1.972 106 A HA 0.216 4.536 4.320 0.001 0.000 0.219 106 A C 2.567 180.222 177.584 0.119 0.000 1.169 106 A CA 1.441 53.547 52.037 0.115 0.000 0.635 106 A CB -1.311 17.755 19.000 0.110 0.000 0.810 106 A HN 1.200 nan 8.150 nan 0.000 0.446 107 A N -0.773 122.090 122.820 0.072 0.000 1.968 107 A HA 0.114 4.434 4.320 0.001 0.000 0.217 107 A C 2.138 179.746 177.584 0.040 0.000 1.169 107 A CA 1.479 53.544 52.037 0.047 0.000 0.638 107 A CB -0.591 18.430 19.000 0.034 0.000 0.812 107 A HN 0.325 nan 8.150 nan 0.000 0.446 108 V N -0.303 119.639 119.914 0.048 0.000 2.453 108 V HA -0.173 3.947 4.120 0.001 0.000 0.247 108 V C 3.000 179.139 176.094 0.076 0.000 1.048 108 V CA 1.687 64.018 62.300 0.052 0.000 1.049 108 V CB -0.909 30.930 31.823 0.027 0.000 0.672 108 V HN 0.587 nan 8.190 nan 0.000 0.457 109 A N -0.607 122.264 122.820 0.085 0.000 1.930 109 A HA -0.160 4.161 4.320 0.001 0.000 0.217 109 A C 2.430 180.076 177.584 0.103 0.000 1.175 109 A CA 2.010 54.132 52.037 0.142 0.000 0.627 109 A CB -0.618 18.518 19.000 0.227 0.000 0.815 109 A HN 0.328 nan 8.150 nan 0.000 0.443 110 V N -0.279 119.603 119.914 -0.054 0.000 2.488 110 V HA -0.125 3.995 4.120 0.001 0.000 0.246 110 V C 2.420 178.371 176.094 -0.239 0.000 1.046 110 V CA 2.641 64.655 62.300 -0.476 0.000 1.053 110 V CB -0.080 31.481 31.823 -0.437 0.000 0.679 110 V HN 0.672 nan 8.190 nan 0.000 0.458 111 E N -0.199 119.961 120.200 -0.068 0.000 2.107 111 E HA -0.185 4.165 4.350 0.001 0.000 0.191 111 E C 1.827 178.438 176.600 0.018 0.000 0.982 111 E CA 1.548 57.932 56.400 -0.026 0.000 0.809 111 E CB -0.542 29.161 29.700 0.005 0.000 0.756 111 E HN 0.635 nan 8.360 nan 0.000 0.459 112 F N 0.349 120.260 119.950 -0.066 0.000 2.186 112 F HA -0.031 4.496 4.527 0.001 0.000 0.299 112 F C 2.050 177.838 175.800 -0.021 0.000 1.090 112 F CA 1.473 59.445 58.000 -0.047 0.000 1.307 112 F CB -0.318 38.650 39.000 -0.055 0.000 1.019 112 F HN 0.130 nan 8.300 nan 0.000 0.489 113 A N 0.207 123.126 122.820 0.165 0.000 1.930 113 A HA -0.160 4.160 4.320 0.001 0.000 0.217 113 A C 2.350 179.950 177.584 0.027 0.000 1.175 113 A CA 1.458 53.571 52.037 0.127 0.000 0.627 113 A CB -0.734 18.303 19.000 0.063 0.000 0.815 113 A HN 0.419 nan 8.150 nan 0.000 0.443 114 R N -0.384 120.079 120.500 -0.061 0.000 2.066 114 R HA -0.019 4.322 4.340 0.001 0.000 0.232 114 R C 1.953 178.212 176.300 -0.067 0.000 1.131 114 R CA 1.402 57.461 56.100 -0.070 0.000 0.955 114 R CB -0.379 29.869 30.300 -0.088 0.000 0.851 114 R HN 0.512 nan 8.270 nan 0.000 0.432 115 L N -0.305 120.859 121.223 -0.098 0.000 2.083 115 L HA -0.205 4.135 4.340 0.001 0.000 0.209 115 L C 2.378 179.186 176.870 -0.105 0.000 1.083 115 L CA 1.163 55.927 54.840 -0.127 0.000 0.752 115 L CB -0.510 41.431 42.059 -0.197 0.000 0.899 115 L HN 0.259 nan 8.230 nan 0.000 0.433 116 Y N 0.378 120.521 120.300 -0.262 0.000 2.314 116 Y HA -0.127 4.424 4.550 0.000 0.000 0.293 116 Y C 2.397 178.235 175.900 -0.103 0.000 1.129 116 Y CA 0.752 58.723 58.100 -0.216 0.000 1.201 116 Y CB -0.261 38.063 38.460 -0.227 0.000 0.999 116 Y HN 0.087 nan 8.280 nan 0.000 0.541 117 A N -0.856 121.896 122.820 -0.114 0.000 1.930 117 A HA -0.102 4.218 4.320 0.001 0.000 0.217 117 A C 2.336 179.850 177.584 -0.117 0.000 1.175 117 A CA 1.799 53.752 52.037 -0.140 0.000 0.627 117 A CB -1.189 17.782 19.000 -0.048 0.000 0.815 117 A HN 0.287 nan 8.150 nan 0.000 0.443 118 V N -0.007 119.857 119.914 -0.084 0.000 2.307 118 V HA -0.239 3.882 4.120 0.001 0.000 0.245 118 V C 2.580 178.655 176.094 -0.031 0.000 1.045 118 V CA 2.393 64.664 62.300 -0.048 0.000 1.024 118 V CB -0.671 31.120 31.823 -0.054 0.000 0.651 118 V HN 0.749 nan 8.190 nan 0.000 0.449 119 E N 0.523 120.676 120.200 -0.078 0.000 2.058 119 E HA -0.215 4.135 4.350 0.001 0.000 0.194 119 E C 2.022 178.601 176.600 -0.035 0.000 0.997 119 E CA 1.695 58.066 56.400 -0.049 0.000 0.801 119 E CB -0.361 29.298 29.700 -0.069 0.000 0.746 119 E HN 0.572 nan 8.360 nan 0.000 0.450 120 L N 0.019 121.132 121.223 -0.183 0.000 2.056 120 L HA -0.090 4.250 4.340 0.001 0.000 0.207 120 L C 2.575 179.441 176.870 -0.008 0.000 1.078 120 L CA 1.447 56.189 54.840 -0.162 0.000 0.749 120 L CB -0.403 41.459 42.059 -0.329 0.000 0.901 120 L HN 0.179 nan 8.230 nan 0.000 0.433 121 E N -0.455 119.740 120.200 -0.008 0.000 2.107 121 E HA -0.245 4.105 4.350 0.001 0.000 0.191 121 E C 2.194 178.834 176.600 0.066 0.000 0.982 121 E CA 1.075 57.492 56.400 0.028 0.000 0.809 121 E CB -0.188 29.517 29.700 0.009 0.000 0.756 121 E HN 0.391 nan 8.360 nan 0.000 0.459 122 H N -0.942 118.132 119.070 0.007 0.000 2.353 122 H HA -0.193 4.364 4.556 0.001 0.000 0.300 122 H C 1.777 177.128 175.328 0.038 0.000 1.090 122 H CA 1.815 57.871 56.048 0.013 0.000 1.327 122 H CB -0.252 29.514 29.762 0.007 0.000 1.383 122 H HN 0.371 nan 8.280 nan 0.000 0.508 123 Y N 1.507 121.776 120.300 -0.052 0.000 2.163 123 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 123 Y C 2.852 178.691 175.900 -0.101 0.000 1.136 123 Y CA 2.009 60.058 58.100 -0.086 0.000 1.147 123 Y CB -0.186 38.264 38.460 -0.016 0.000 0.987 123 Y HN 0.243 nan 8.280 nan 0.000 0.509 124 E N 0.259 120.526 120.200 0.111 0.000 2.110 124 E HA -0.221 4.130 4.350 0.001 0.000 0.193 124 E C 1.965 178.523 176.600 -0.070 0.000 0.988 124 E CA 1.249 57.678 56.400 0.048 0.000 0.804 124 E CB -0.028 29.723 29.700 0.086 0.000 0.745 124 E HN 0.503 nan 8.360 nan 0.000 0.458 125 K N 0.003 120.344 120.400 -0.097 0.000 2.155 125 K HA -0.116 4.204 4.320 0.001 0.000 0.203 125 K C 2.085 178.576 176.600 -0.181 0.000 1.052 125 K CA 0.527 56.745 56.287 -0.115 0.000 0.948 125 K CB 0.046 32.491 32.500 -0.092 0.000 0.728 125 K HN 0.093 nan 8.250 nan 0.000 0.448 126 L N 0.779 121.824 121.223 -0.296 0.000 2.249 126 L HA -0.019 4.321 4.340 0.001 0.000 0.207 126 L C 1.651 178.340 176.870 -0.301 0.000 1.090 126 L CA 1.433 56.078 54.840 -0.324 0.000 0.802 126 L CB 0.271 42.050 42.059 -0.468 0.000 0.947 126 L HN 0.008 nan 8.230 nan 0.000 0.453 127 E N -0.949 119.022 120.200 -0.382 0.000 2.431 127 E HA 0.226 4.576 4.350 0.001 0.000 0.200 127 E C 1.497 177.985 176.600 -0.186 0.000 0.995 127 E CA 0.748 56.934 56.400 -0.357 0.000 0.915 127 E CB 0.384 29.687 29.700 -0.662 0.000 0.930 127 E HN 0.370 nan 8.360 nan 0.000 0.496 128 G N 1.390 110.107 108.800 -0.138 0.000 2.159 128 G HA2 -0.255 3.706 3.960 0.001 0.000 0.256 128 G HA3 -0.255 3.706 3.960 0.001 0.000 0.256 128 G C 0.096 174.988 174.900 -0.014 0.000 0.977 128 G CA 0.559 45.621 45.100 -0.062 0.000 0.652 128 G HN 0.268 nan 8.290 nan 0.000 0.531 129 V N 0.483 120.399 119.914 0.004 0.000 2.891 129 V HA 0.708 4.828 4.120 0.001 0.000 0.304 129 V C -2.445 173.767 176.094 0.197 0.000 1.171 129 V CA -1.687 60.667 62.300 0.090 0.000 0.943 129 V CB 2.537 34.413 31.823 0.090 0.000 1.037 129 V HN 0.045 nan 8.190 nan 0.000 0.427 130 P HA 0.304 nan 4.420 nan 0.000 0.272 130 P C -0.476 176.953 177.300 0.215 0.000 1.230 130 P CA -0.144 63.089 63.100 0.221 0.000 0.788 130 P CB 0.472 32.267 31.700 0.158 0.000 0.949 131 L N 1.028 122.270 121.223 0.030 0.000 2.485 131 L HA 0.093 4.433 4.340 0.001 0.000 0.275 131 L C 1.351 178.217 176.870 -0.006 0.000 1.207 131 L CA 0.117 54.837 54.840 -0.200 0.000 0.855 131 L CB -0.336 41.465 42.059 -0.429 0.000 1.114 131 L HN 0.491 nan 8.230 nan 0.000 0.485 132 T N -0.978 113.579 114.554 0.004 0.000 2.795 132 T HA -0.053 4.298 4.350 0.001 0.000 0.314 132 T C 0.901 175.654 174.700 0.089 0.000 1.069 132 T CA -0.220 61.940 62.100 0.100 0.000 1.071 132 T CB 0.334 69.230 68.868 0.046 0.000 0.988 132 T HN 0.438 nan 8.240 nan 0.000 0.543 133 F N 1.395 121.361 119.950 0.026 0.000 2.216 133 F HA 0.055 4.582 4.527 0.000 0.000 0.300 133 F C 2.546 178.307 175.800 -0.064 0.000 1.085 133 F CA 1.385 59.378 58.000 -0.011 0.000 1.326 133 F CB -0.912 38.079 39.000 -0.015 0.000 1.027 133 F HN 0.758 nan 8.300 nan 0.000 0.497 134 A N -0.095 122.714 122.820 -0.019 0.000 1.969 134 A HA -0.014 4.306 4.320 0.001 0.000 0.218 134 A C 2.487 179.946 177.584 -0.209 0.000 1.169 134 A CA 1.486 53.445 52.037 -0.131 0.000 0.635 134 A CB -1.670 17.339 19.000 0.014 0.000 0.810 134 A HN 0.460 nan 8.150 nan 0.000 0.445 135 G N -0.237 108.465 108.800 -0.163 0.000 2.408 135 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 135 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 135 G C 1.653 176.412 174.900 -0.234 0.000 1.150 135 G CA 0.965 45.947 45.100 -0.197 0.000 0.776 135 G HN 0.574 nan 8.290 nan 0.000 0.542 136 K N -0.052 120.189 120.400 -0.264 0.000 2.057 136 K HA 0.066 4.386 4.320 0.001 0.000 0.206 136 K C 2.388 178.869 176.600 -0.199 0.000 1.050 136 K CA 0.821 56.980 56.287 -0.213 0.000 0.935 136 K CB -0.205 32.145 32.500 -0.249 0.000 0.715 136 K HN 0.327 nan 8.250 nan 0.000 0.439 137 I N 1.475 121.765 120.570 -0.467 0.000 2.179 137 I HA -0.293 3.878 4.170 0.001 0.000 0.242 137 I C 2.295 178.186 176.117 -0.376 0.000 1.088 137 I CA 1.160 62.157 61.300 -0.505 0.000 1.357 137 I CB -0.427 36.963 38.000 -1.017 0.000 1.051 137 I HN 0.200 nan 8.210 nan 0.000 0.409 138 N N 1.112 119.612 118.700 -0.334 0.000 2.104 138 N HA -0.205 4.536 4.740 0.001 0.000 0.190 138 N C 1.960 177.449 175.510 -0.034 0.000 1.024 138 N CA 1.472 54.451 53.050 -0.119 0.000 0.853 138 N CB 0.032 38.489 38.487 -0.049 0.000 1.008 138 N HN 0.052 nan 8.380 nan 0.000 0.424 139 R N -0.101 120.379 120.500 -0.035 0.000 2.148 139 R HA -0.021 4.319 4.340 0.001 0.000 0.227 139 R C 1.850 178.166 176.300 0.026 0.000 1.103 139 R CA 0.392 56.509 56.100 0.027 0.000 0.983 139 R CB -1.157 29.172 30.300 0.049 0.000 0.874 139 R HN 0.337 nan 8.270 nan 0.000 0.451 140 L N 0.602 121.781 121.223 -0.073 0.000 2.131 140 L HA 0.093 4.433 4.340 0.001 0.000 0.206 140 L C 2.105 178.793 176.870 -0.303 0.000 1.087 140 L CA 1.508 56.094 54.840 -0.424 0.000 0.767 140 L CB -0.617 40.949 42.059 -0.821 0.000 0.917 140 L HN 0.122 nan 8.230 nan 0.000 0.441 141 A N -0.479 122.311 122.820 -0.050 0.000 1.930 141 A HA -0.134 4.187 4.320 0.001 0.000 0.217 141 A C 2.217 179.875 177.584 0.124 0.000 1.175 141 A CA 1.791 53.944 52.037 0.193 0.000 0.627 141 A CB -0.732 18.517 19.000 0.416 0.000 0.815 141 A HN 0.454 nan 8.150 nan 0.000 0.443 142 I N -0.884 119.726 120.570 0.067 0.000 2.315 142 I HA -0.269 3.901 4.170 0.001 0.000 0.248 142 I C 2.653 178.782 176.117 0.021 0.000 1.117 142 I CA 1.297 62.627 61.300 0.051 0.000 1.404 142 I CB -0.280 37.740 38.000 0.035 0.000 1.071 142 I HN 0.315 nan 8.210 nan 0.000 0.419 143 M N -0.230 119.354 119.600 -0.027 0.000 2.175 143 M HA -0.158 4.322 4.480 0.001 0.000 0.264 143 M C 2.326 178.674 176.300 0.080 0.000 1.063 143 M CA 1.428 56.692 55.300 -0.060 0.000 1.119 143 M CB -0.212 32.217 32.600 -0.285 0.000 1.377 143 M HN 0.097 nan 8.290 nan 0.000 0.415 144 V N -0.173 119.807 119.914 0.110 0.000 2.379 144 V HA -0.230 3.891 4.120 0.001 0.000 0.245 144 V C 2.327 178.479 176.094 0.096 0.000 1.044 144 V CA 1.658 64.032 62.300 0.123 0.000 1.036 144 V CB -0.837 31.026 31.823 0.066 0.000 0.664 144 V HN 0.465 nan 8.190 nan 0.000 0.453 145 R N 0.635 121.191 120.500 0.092 0.000 2.105 145 R HA -0.134 4.206 4.340 0.001 0.000 0.239 145 R C 1.789 178.123 176.300 0.058 0.000 1.135 145 R CA 1.705 57.853 56.100 0.079 0.000 0.967 145 R CB -0.410 29.939 30.300 0.083 0.000 0.861 145 R HN 0.552 nan 8.270 nan 0.000 0.442 146 G N -0.067 108.763 108.800 0.051 0.000 3.605 146 G HA2 -0.054 3.906 3.960 0.001 0.000 0.277 146 G HA3 -0.054 3.906 3.960 0.001 0.000 0.277 146 G C -0.328 174.596 174.900 0.040 0.000 1.093 146 G CA -0.461 44.661 45.100 0.036 0.000 0.821 146 G HN 0.128 nan 8.290 nan 0.000 0.532 147 N N 1.063 119.800 118.700 0.063 0.000 2.895 147 N HA 0.168 4.909 4.740 0.001 0.000 0.277 147 N C 1.250 176.790 175.510 0.049 0.000 1.185 147 N CA -0.353 52.742 53.050 0.075 0.000 1.106 147 N CB 0.573 39.136 38.487 0.127 0.000 1.422 147 N HN 0.033 nan 8.380 nan 0.000 0.521 148 L N 1.408 122.652 121.223 0.035 0.000 2.240 148 L HA 0.098 4.438 4.340 0.001 0.000 0.211 148 L C 2.201 179.086 176.870 0.024 0.000 1.106 148 L CA 0.859 55.714 54.840 0.026 0.000 0.793 148 L CB -0.332 41.738 42.059 0.019 0.000 0.927 148 L HN 0.463 nan 8.230 nan 0.000 0.446 149 A N -0.513 122.324 122.820 0.028 0.000 1.933 149 A HA -0.121 4.200 4.320 0.001 0.000 0.218 149 A C 2.457 180.057 177.584 0.026 0.000 1.175 149 A CA 1.680 53.732 52.037 0.025 0.000 0.628 149 A CB -0.698 18.318 19.000 0.028 0.000 0.814 149 A HN 0.364 nan 8.150 nan 0.000 0.444 150 A N -0.512 122.328 122.820 0.033 0.000 1.970 150 A HA 0.351 4.671 4.320 0.001 0.000 0.216 150 A C 2.414 180.007 177.584 0.016 0.000 1.170 150 A CA 1.525 53.577 52.037 0.024 0.000 0.645 150 A CB -0.749 18.265 19.000 0.024 0.000 0.816 150 A HN 0.915 nan 8.150 nan 0.000 0.447 151 A N -0.484 122.347 122.820 0.018 0.000 1.930 151 A HA -0.039 4.282 4.320 0.001 0.000 0.217 151 A C 2.205 179.796 177.584 0.012 0.000 1.175 151 A CA 1.600 53.646 52.037 0.014 0.000 0.627 151 A CB -0.480 18.531 19.000 0.017 0.000 0.815 151 A HN 0.488 nan 8.150 nan 0.000 0.443 152 M N -1.105 118.503 119.600 0.013 0.000 2.254 152 M HA -0.125 4.356 4.480 0.001 0.000 0.265 152 M C 1.850 178.156 176.300 0.009 0.000 1.066 152 M CA 1.197 56.503 55.300 0.011 0.000 1.123 152 M CB -0.134 32.472 32.600 0.011 0.000 1.388 152 M HN 0.477 nan 8.290 nan 0.000 0.425 153 Q N -0.627 119.180 119.800 0.010 0.000 2.282 153 Q HA 0.175 4.516 4.340 0.001 0.000 0.206 153 Q C 0.828 176.833 176.000 0.007 0.000 0.878 153 Q CA 0.271 56.079 55.803 0.009 0.000 0.944 153 Q CB 0.756 29.500 28.738 0.011 0.000 1.100 153 Q HN 0.662 nan 8.270 nan 0.000 0.509 154 G N 1.562 110.366 108.800 0.007 0.000 2.221 154 G HA2 -0.271 3.689 3.960 0.001 0.000 0.265 154 G HA3 -0.271 3.689 3.960 0.001 0.000 0.265 154 G C -0.225 174.677 174.900 0.003 0.000 1.041 154 G CA 0.054 45.157 45.100 0.005 0.000 0.807 154 G HN 0.231 nan 8.290 nan 0.000 0.502 155 L N -0.304 120.920 121.223 0.002 0.000 2.309 155 L HA 0.566 4.906 4.340 0.001 0.000 0.282 155 L C 0.998 177.860 176.870 -0.012 0.000 1.036 155 L CA -1.121 53.718 54.840 -0.001 0.000 0.806 155 L CB 1.438 43.499 42.059 0.003 0.000 1.220 155 L HN 0.028 nan 8.230 nan 0.000 0.429 156 L N 3.455 124.668 121.223 -0.018 0.000 2.418 156 L HA 0.297 4.637 4.340 0.001 0.000 0.274 156 L C 0.663 177.493 176.870 -0.065 0.000 1.135 156 L CA 0.279 55.099 54.840 -0.033 0.000 0.870 156 L CB 0.807 42.852 42.059 -0.024 0.000 1.154 156 L HN 0.821 nan 8.230 nan 0.000 0.462 157 A N 5.227 127.983 122.820 -0.105 0.000 2.573 157 A HA 0.402 4.722 4.320 0.001 0.000 0.269 157 A C -0.215 177.165 177.584 -0.340 0.000 0.901 157 A CA -0.436 51.471 52.037 -0.217 0.000 1.066 157 A CB 0.141 19.040 19.000 -0.168 0.000 1.221 157 A HN 0.572 nan 8.150 nan 0.000 0.483 158 L N 2.579 123.673 121.223 -0.215 0.000 2.283 158 L HA 0.342 4.682 4.340 0.001 0.000 0.287 158 L C -2.212 174.528 176.870 -0.217 0.000 1.073 158 L CA -1.663 53.067 54.840 -0.184 0.000 0.822 158 L CB 1.208 43.234 42.059 -0.055 0.000 1.186 158 L HN 0.216 nan 8.230 nan 0.000 0.436 159 P HA 0.267 nan 4.420 nan 0.000 0.286 159 P C -1.068 176.222 177.300 -0.017 0.000 1.261 159 P CA -0.695 62.243 63.100 -0.270 0.000 0.821 159 P CB 2.045 33.454 31.700 -0.485 0.000 1.013 160 L N 3.256 124.505 121.223 0.043 0.000 2.307 160 L HA 0.513 4.854 4.340 0.001 0.000 0.284 160 L C -0.980 175.985 176.870 0.159 0.000 1.023 160 L CA -0.873 54.057 54.840 0.151 0.000 0.810 160 L CB 1.177 43.306 42.059 0.116 0.000 1.231 160 L HN 0.199 nan 8.230 nan 0.000 0.423 161 L N 5.237 126.611 121.223 0.252 0.000 2.287 161 L HA 0.822 5.163 4.340 0.001 0.000 0.287 161 L C -0.491 176.533 176.870 0.256 0.000 1.022 161 L CA -0.124 54.863 54.840 0.244 0.000 0.814 161 L CB 1.237 43.479 42.059 0.305 0.000 1.217 161 L HN 0.753 nan 8.230 nan 0.000 0.420 162 A N 3.754 126.720 122.820 0.243 0.000 2.288 162 A HA 0.881 5.201 4.320 0.001 0.000 0.320 162 A C -0.026 177.745 177.584 0.311 0.000 1.217 162 A CA 0.174 52.358 52.037 0.245 0.000 0.840 162 A CB 0.714 19.833 19.000 0.197 0.000 1.179 162 A HN 0.908 nan 8.150 nan 0.000 0.504 163 G N -0.118 108.881 108.800 0.331 0.000 2.672 163 G HA2 0.533 4.493 3.960 0.001 0.000 0.292 163 G HA3 0.533 4.493 3.960 0.001 0.000 0.292 163 G C -1.931 173.033 174.900 0.108 0.000 1.375 163 G CA -0.419 44.917 45.100 0.394 0.000 0.890 163 G HN 0.739 nan 8.290 nan 0.000 0.476 164 Y N 1.121 121.424 120.300 0.006 0.000 2.332 164 Y HA 0.447 4.997 4.550 0.001 0.000 0.326 164 Y C -0.745 174.988 175.900 -0.278 0.000 0.978 164 Y CA -0.916 57.111 58.100 -0.122 0.000 1.205 164 Y CB 1.947 40.472 38.460 0.109 0.000 1.131 164 Y HN 0.469 nan 8.280 nan 0.000 0.462 165 D N 5.590 125.550 120.400 -0.733 0.000 2.352 165 D HA 0.036 4.677 4.640 0.001 0.000 0.245 165 D C 0.705 176.674 176.300 -0.551 0.000 1.224 165 D CA 0.314 53.979 54.000 -0.557 0.000 0.879 165 D CB 0.776 41.257 40.800 -0.530 0.000 1.057 165 D HN 0.741 nan 8.370 nan 0.000 0.491 166 I N 4.061 124.343 120.570 -0.480 0.000 3.001 166 I HA -0.144 4.026 4.170 0.001 0.000 0.268 166 I C 1.437 177.316 176.117 -0.396 0.000 1.267 166 I CA 0.967 61.987 61.300 -0.466 0.000 1.472 166 I CB -0.078 37.497 38.000 -0.708 0.000 1.089 166 I HN 0.479 nan 8.210 nan 0.000 0.468 167 H N 0.207 119.187 119.070 -0.151 0.000 2.553 167 H HA 0.406 4.963 4.556 0.002 0.000 0.265 167 H C 1.050 176.315 175.328 -0.105 0.000 0.964 167 H CA 0.433 56.425 56.048 -0.094 0.000 1.156 167 H CB -0.381 29.348 29.762 -0.054 0.000 1.411 167 H HN 0.280 nan 8.280 nan 0.000 0.558 168 A N 0.767 123.533 122.820 -0.089 0.000 2.477 168 A HA 0.140 4.460 4.320 0.001 0.000 0.246 168 A C 1.358 178.891 177.584 -0.085 0.000 1.078 168 A CA 0.043 52.010 52.037 -0.117 0.000 0.770 168 A CB 0.367 19.226 19.000 -0.236 0.000 1.011 168 A HN 0.266 nan 8.150 nan 0.000 0.494 169 S N 0.722 116.391 115.700 -0.053 0.000 2.399 169 S HA -0.103 4.368 4.470 0.001 0.000 0.231 169 S C 0.674 175.252 174.600 -0.038 0.000 1.022 169 S CA 1.585 59.766 58.200 -0.032 0.000 0.983 169 S CB -0.158 63.030 63.200 -0.020 0.000 0.803 169 S HN 0.879 nan 8.310 nan 0.000 0.480 170 D N 0.757 121.122 120.400 -0.059 0.000 2.373 170 D HA 0.312 4.952 4.640 0.001 0.000 0.227 170 D C -2.060 174.189 176.300 -0.085 0.000 1.091 170 D CA -2.481 51.486 54.000 -0.054 0.000 0.840 170 D CB 1.441 42.213 40.800 -0.048 0.000 1.060 170 D HN -0.078 nan 8.370 nan 0.000 0.502 171 P HA -0.095 nan 4.420 nan 0.000 0.221 171 P C 1.174 178.499 177.300 0.041 0.000 1.150 171 P CA 0.672 63.783 63.100 0.019 0.000 0.800 171 P CB 0.357 32.123 31.700 0.109 0.000 0.787 172 Q N -0.305 119.500 119.800 0.009 0.000 2.172 172 Q HA -0.024 4.316 4.340 0.001 0.000 0.200 172 Q C 1.606 177.576 176.000 -0.051 0.000 0.964 172 Q CA 1.651 57.457 55.803 0.005 0.000 0.855 172 Q CB -0.540 28.207 28.738 0.014 0.000 0.918 172 Q HN 0.352 nan 8.270 nan 0.000 0.444 173 S N -1.421 114.228 115.700 -0.085 0.000 2.601 173 S HA 0.440 4.910 4.470 0.001 0.000 0.244 173 S C 1.295 175.771 174.600 -0.206 0.000 1.001 173 S CA 0.169 58.302 58.200 -0.110 0.000 0.984 173 S CB 0.669 63.829 63.200 -0.068 0.000 0.842 173 S HN 0.221 nan 8.310 nan 0.000 0.474 174 A N 1.279 123.899 122.820 -0.333 0.000 2.167 174 A HA 0.495 4.815 4.320 0.001 0.000 0.214 174 A C 1.394 178.569 177.584 -0.680 0.000 1.151 174 A CA 0.338 51.998 52.037 -0.628 0.000 0.735 174 A CB -0.965 17.394 19.000 -1.068 0.000 0.802 174 A HN 0.686 nan 8.150 nan 0.000 0.467 175 G N 0.123 108.694 108.800 -0.382 0.000 2.432 175 G HA2 0.431 4.391 3.960 0.001 0.000 0.239 175 G HA3 0.431 4.391 3.960 0.001 0.000 0.239 175 G C -0.101 174.674 174.900 -0.208 0.000 1.291 175 G CA -0.346 44.635 45.100 -0.198 0.000 0.863 175 G HN 0.300 nan 8.290 nan 0.000 0.560 176 R N 1.038 121.439 120.500 -0.165 0.000 2.621 176 R HA 0.424 4.764 4.340 0.001 0.000 0.284 176 R C -1.117 175.231 176.300 0.080 0.000 0.998 176 R CA -0.739 55.289 56.100 -0.120 0.000 0.895 176 R CB 2.189 32.234 30.300 -0.425 0.000 1.195 176 R HN 0.477 nan 8.270 nan 0.000 0.450 177 I N 1.998 122.629 120.570 0.101 0.000 2.447 177 I HA 0.386 4.556 4.170 0.001 0.000 0.287 177 I C -0.452 175.742 176.117 0.128 0.000 1.023 177 I CA -1.006 60.374 61.300 0.132 0.000 1.083 177 I CB 2.279 40.330 38.000 0.086 0.000 1.245 177 I HN 0.088 nan 8.210 nan 0.000 0.434 178 V N 4.463 124.471 119.914 0.157 0.000 2.487 178 V HA 0.441 4.562 4.120 0.001 0.000 0.298 178 V C -0.006 176.088 176.094 0.000 0.000 1.028 178 V CA -0.512 61.815 62.300 0.044 0.000 0.860 178 V CB 1.710 33.520 31.823 -0.021 0.000 0.991 178 V HN 0.746 nan 8.190 nan 0.000 0.427 179 S N 4.260 119.895 115.700 -0.108 0.000 2.578 179 S HA 0.801 5.271 4.470 0.001 0.000 0.283 179 S C -0.829 173.625 174.600 -0.243 0.000 1.195 179 S CA -0.287 57.888 58.200 -0.042 0.000 1.050 179 S CB 0.897 64.089 63.200 -0.013 0.000 1.012 179 S HN 0.479 nan 8.310 nan 0.000 0.511 180 F N 1.471 121.464 119.950 0.071 0.000 2.529 180 F HA 0.339 4.867 4.527 0.000 0.000 0.320 180 F C 0.239 176.064 175.800 0.042 0.000 1.118 180 F CA -1.163 56.888 58.000 0.085 0.000 0.915 180 F CB 1.525 40.558 39.000 0.055 0.000 1.161 180 F HN 0.538 nan 8.300 nan 0.000 0.445 181 D N 1.436 121.950 120.400 0.190 0.000 2.451 181 D HA 0.454 5.095 4.640 0.001 0.000 0.259 181 D C 1.046 177.414 176.300 0.113 0.000 1.201 181 D CA -0.439 53.626 54.000 0.109 0.000 1.028 181 D CB 0.727 41.559 40.800 0.053 0.000 1.095 181 D HN 0.497 nan 8.370 nan 0.000 0.539 182 A N -0.018 122.841 122.820 0.065 0.000 1.940 182 A HA 0.012 4.333 4.320 0.001 0.000 0.219 182 A C 2.121 179.742 177.584 0.062 0.000 1.176 182 A CA 2.062 54.130 52.037 0.051 0.000 0.631 182 A CB -1.342 17.676 19.000 0.029 0.000 0.814 182 A HN 0.690 nan 8.150 nan 0.000 0.446 183 A N -2.255 120.604 122.820 0.064 0.000 2.167 183 A HA 0.391 4.711 4.320 0.001 0.000 0.214 183 A C 1.862 179.505 177.584 0.099 0.000 1.151 183 A CA 1.373 53.448 52.037 0.064 0.000 0.735 183 A CB -0.694 18.331 19.000 0.041 0.000 0.802 183 A HN 1.870 nan 8.150 nan 0.000 0.467 184 G N -2.255 106.636 108.800 0.152 0.000 2.179 184 G HA2 -0.002 3.958 3.960 0.001 0.000 0.220 184 G HA3 -0.002 3.958 3.960 0.001 0.000 0.220 184 G C 0.672 175.760 174.900 0.314 0.000 0.990 184 G CA 0.108 45.352 45.100 0.241 0.000 0.646 184 G HN 1.361 nan 8.290 nan 0.000 0.517 185 G N 0.392 109.297 108.800 0.175 0.000 2.442 185 G HA2 0.503 4.463 3.960 0.001 0.000 0.249 185 G HA3 0.503 4.463 3.960 0.001 0.000 0.249 185 G C 0.414 175.360 174.900 0.077 0.000 1.263 185 G CA 0.293 45.422 45.100 0.049 0.000 0.846 185 G HN 1.083 nan 8.290 nan 0.000 0.555 186 W N 1.169 122.381 121.300 -0.146 0.000 3.031 186 W HA 0.674 5.334 4.660 -0.000 0.000 0.337 186 W C -1.308 175.039 176.519 -0.288 0.000 1.187 186 W CA -1.289 55.818 57.345 -0.397 0.000 1.166 186 W CB 1.541 30.556 29.460 -0.742 0.000 1.437 186 W HN 0.460 nan 8.180 nan 0.000 0.551 187 N N 1.577 120.282 118.700 0.009 0.000 2.455 187 N HA 0.313 5.053 4.740 0.001 0.000 0.285 187 N C -1.636 173.925 175.510 0.085 0.000 1.080 187 N CA -0.501 52.557 53.050 0.013 0.000 0.932 187 N CB 2.335 40.768 38.487 -0.090 0.000 1.610 187 N HN 0.458 nan 8.380 nan 0.000 0.493 188 I N 2.122 122.796 120.570 0.173 0.000 2.517 188 I HA 0.002 4.172 4.170 0.001 0.000 0.285 188 I C 0.743 176.883 176.117 0.038 0.000 1.106 188 I CA -0.111 61.266 61.300 0.129 0.000 1.402 188 I CB 0.500 38.611 38.000 0.184 0.000 1.399 188 I HN 0.483 nan 8.210 nan 0.000 0.535 189 E N 6.150 126.355 120.200 0.009 0.000 2.366 189 E HA -0.020 4.330 4.350 0.001 0.000 0.266 189 E C 0.271 176.835 176.600 -0.061 0.000 1.015 189 E CA 0.486 56.855 56.400 -0.051 0.000 0.906 189 E CB 0.578 30.237 29.700 -0.069 0.000 0.979 189 E HN 0.376 nan 8.360 nan 0.000 0.443 190 E N 3.594 123.739 120.200 -0.092 0.000 2.498 190 E HA 0.032 4.382 4.350 0.001 0.000 0.203 190 E C 0.337 176.865 176.600 -0.122 0.000 1.013 190 E CA 0.157 56.510 56.400 -0.079 0.000 0.927 190 E CB 0.456 30.123 29.700 -0.056 0.000 1.012 190 E HN 0.629 nan 8.360 nan 0.000 0.482 191 E N -0.014 120.046 120.200 -0.233 0.000 2.385 191 E HA 0.065 4.416 4.350 0.001 0.000 0.194 191 E C 0.988 177.320 176.600 -0.448 0.000 1.013 191 E CA 0.537 56.710 56.400 -0.378 0.000 0.866 191 E CB 0.364 29.681 29.700 -0.638 0.000 0.832 191 E HN 0.290 nan 8.360 nan 0.000 0.500 192 G N 0.758 109.371 108.800 -0.311 0.000 2.175 192 G HA2 -0.262 3.698 3.960 0.001 0.000 0.244 192 G HA3 -0.262 3.698 3.960 0.001 0.000 0.244 192 G C -0.292 174.549 174.900 -0.097 0.000 0.982 192 G CA 0.408 45.432 45.100 -0.127 0.000 0.641 192 G HN 0.311 nan 8.290 nan 0.000 0.527 193 Y N -2.259 117.904 120.300 -0.229 0.000 2.558 193 Y HA 0.812 5.362 4.550 0.001 0.000 0.333 193 Y C -0.875 174.984 175.900 -0.069 0.000 1.125 193 Y CA -1.407 56.615 58.100 -0.129 0.000 1.039 193 Y CB 1.111 39.450 38.460 -0.201 0.000 1.331 193 Y HN 0.402 nan 8.280 nan 0.000 0.456 194 Q N 2.163 122.045 119.800 0.137 0.000 2.386 194 Q HA 0.858 5.198 4.340 0.001 0.000 0.274 194 Q C -2.112 173.961 176.000 0.121 0.000 1.011 194 Q CA -0.352 55.501 55.803 0.083 0.000 0.867 194 Q CB 2.534 31.286 28.738 0.023 0.000 1.409 194 Q HN 1.247 nan 8.270 nan 0.000 0.395 195 A N 2.172 125.055 122.820 0.105 0.000 2.371 195 A HA 0.863 5.183 4.320 0.001 0.000 0.311 195 A C -1.085 176.539 177.584 0.066 0.000 1.068 195 A CA -0.160 51.933 52.037 0.092 0.000 0.744 195 A CB 1.262 20.322 19.000 0.101 0.000 1.239 195 A HN 1.080 nan 8.150 nan 0.000 0.435 196 V N -0.250 119.700 119.914 0.061 0.000 2.914 196 V HA 1.039 5.159 4.120 0.001 0.000 0.314 196 V C 0.382 176.501 176.094 0.041 0.000 1.084 196 V CA 0.131 62.458 62.300 0.045 0.000 0.963 196 V CB 0.854 32.703 31.823 0.043 0.000 1.025 196 V HN 2.731 nan 8.190 nan 0.000 0.432 197 G N 2.150 110.969 108.800 0.031 0.000 2.342 197 G HA2 -0.020 3.940 3.960 0.001 0.000 0.220 197 G HA3 -0.020 3.940 3.960 0.001 0.000 0.220 197 G C 0.422 175.345 174.900 0.038 0.000 1.243 197 G CA 0.114 45.232 45.100 0.031 0.000 1.083 197 G HN 1.165 nan 8.290 nan 0.000 0.500 198 S N -0.036 115.691 115.700 0.045 0.000 2.343 198 S HA 0.080 4.550 4.470 0.001 0.000 0.219 198 S C 2.028 176.688 174.600 0.099 0.000 1.033 198 S CA 2.190 60.425 58.200 0.059 0.000 1.014 198 S CB -0.502 62.729 63.200 0.052 0.000 0.915 198 S HN 1.820 nan 8.310 nan 0.000 0.435 199 G N 1.080 109.957 108.800 0.128 0.000 3.814 199 G HA2 0.303 4.263 3.960 0.001 0.000 0.293 199 G HA3 0.303 4.263 3.960 0.001 0.000 0.293 199 G C 1.001 176.009 174.900 0.180 0.000 1.243 199 G CA 0.354 45.599 45.100 0.242 0.000 1.053 199 G HN 0.496 nan 8.290 nan 0.000 0.562 200 S N 0.112 115.864 115.700 0.087 0.000 2.382 200 S HA -0.089 4.382 4.470 0.001 0.000 0.228 200 S C 2.189 176.799 174.600 0.017 0.000 1.027 200 S CA 0.529 58.762 58.200 0.055 0.000 0.991 200 S CB -0.280 62.940 63.200 0.032 0.000 0.823 200 S HN 0.298 nan 8.310 nan 0.000 0.469 201 L N -0.465 120.709 121.223 -0.081 0.000 2.046 201 L HA 0.003 4.343 4.340 0.001 0.000 0.208 201 L C 2.466 179.214 176.870 -0.202 0.000 1.077 201 L CA 1.367 56.086 54.840 -0.201 0.000 0.747 201 L CB -0.627 41.203 42.059 -0.382 0.000 0.896 201 L HN 0.233 nan 8.230 nan 0.000 0.432 202 F N -0.194 119.762 119.950 0.010 0.000 2.206 202 F HA -0.107 4.421 4.527 0.001 0.000 0.298 202 F C 2.575 178.380 175.800 0.009 0.000 1.090 202 F CA 1.018 59.020 58.000 0.002 0.000 1.323 202 F CB -0.920 38.072 39.000 -0.013 0.000 1.028 202 F HN -0.020 nan 8.300 nan 0.000 0.492 203 A N -0.154 122.783 122.820 0.195 0.000 1.968 203 A HA -0.143 4.178 4.320 0.001 0.000 0.217 203 A C 2.202 179.837 177.584 0.086 0.000 1.169 203 A CA 1.345 53.458 52.037 0.126 0.000 0.638 203 A CB -0.525 18.545 19.000 0.117 0.000 0.812 203 A HN 0.302 nan 8.150 nan 0.000 0.446 204 K N 0.298 120.750 120.400 0.087 0.000 2.062 204 K HA -0.100 4.220 4.320 0.001 0.000 0.205 204 K C 2.425 179.059 176.600 0.057 0.000 1.051 204 K CA 1.493 57.846 56.287 0.111 0.000 0.941 204 K CB -0.146 32.429 32.500 0.125 0.000 0.719 204 K HN 0.652 nan 8.250 nan 0.000 0.440 205 S N 0.191 115.917 115.700 0.043 0.000 2.383 205 S HA -0.128 4.342 4.470 0.001 0.000 0.227 205 S C 2.157 176.763 174.600 0.009 0.000 1.026 205 S CA 1.507 59.725 58.200 0.029 0.000 0.981 205 S CB -0.170 63.052 63.200 0.036 0.000 0.818 205 S HN 0.161 nan 8.310 nan 0.000 0.472 206 S N 1.110 116.825 115.700 0.025 0.000 2.368 206 S HA 0.069 4.539 4.470 0.001 0.000 0.224 206 S C 1.967 176.534 174.600 -0.054 0.000 1.029 206 S CA 1.206 59.415 58.200 0.016 0.000 0.988 206 S CB -0.520 62.714 63.200 0.055 0.000 0.838 206 S HN 0.575 nan 8.310 nan 0.000 0.462 207 M N 0.680 120.197 119.600 -0.138 0.000 2.229 207 M HA -0.048 4.432 4.480 0.001 0.000 0.264 207 M C 2.296 178.256 176.300 -0.567 0.000 1.063 207 M CA 1.244 56.347 55.300 -0.328 0.000 1.114 207 M CB -0.260 32.078 32.600 -0.438 0.000 1.387 207 M HN 0.286 nan 8.290 nan 0.000 0.420 208 K N 0.631 120.730 120.400 -0.502 0.000 2.057 208 K HA -0.187 4.134 4.320 0.001 0.000 0.207 208 K C 1.684 178.239 176.600 -0.076 0.000 1.049 208 K CA 1.441 57.557 56.287 -0.285 0.000 0.931 208 K CB 0.194 32.684 32.500 -0.017 0.000 0.714 208 K HN -0.020 nan 8.250 nan 0.000 0.440 209 K N 0.273 120.644 120.400 -0.048 0.000 2.296 209 K HA 0.063 4.383 4.320 0.001 0.000 0.200 209 K C 1.391 177.997 176.600 0.010 0.000 1.048 209 K CA 0.730 57.018 56.287 0.002 0.000 0.966 209 K CB 0.295 32.801 32.500 0.010 0.000 0.754 209 K HN 0.166 nan 8.250 nan 0.000 0.466 210 L N -1.085 120.136 121.223 -0.004 0.000 2.693 210 L HA 0.158 4.498 4.340 0.001 0.000 0.235 210 L C 1.170 178.062 176.870 0.037 0.000 1.127 210 L CA -0.110 54.736 54.840 0.011 0.000 0.914 210 L CB 0.030 42.092 42.059 0.005 0.000 1.193 210 L HN 0.052 nan 8.230 nan 0.000 0.502 211 Y N 1.345 121.586 120.300 -0.099 0.000 2.352 211 Y HA -0.243 4.308 4.550 0.000 0.000 0.292 211 Y C 2.752 178.658 175.900 0.009 0.000 1.136 211 Y CA 1.320 59.385 58.100 -0.058 0.000 1.227 211 Y CB -0.013 38.402 38.460 -0.076 0.000 0.991 211 Y HN 0.280 nan 8.280 nan 0.000 0.545 212 S N -0.912 114.795 115.700 0.011 0.000 2.474 212 S HA -0.205 4.265 4.470 0.001 0.000 0.235 212 S C 1.537 176.088 174.600 -0.081 0.000 0.997 212 S CA 1.238 59.416 58.200 -0.037 0.000 0.949 212 S CB -0.408 62.804 63.200 0.019 0.000 0.766 212 S HN 0.651 nan 8.310 nan 0.000 0.517 213 Q N 0.579 120.332 119.800 -0.078 0.000 2.425 213 Q HA 0.241 4.581 4.340 0.001 0.000 0.204 213 Q C -0.400 175.540 176.000 -0.100 0.000 0.933 213 Q CA -0.003 55.758 55.803 -0.069 0.000 0.939 213 Q CB 0.349 29.063 28.738 -0.040 0.000 1.044 213 Q HN 0.401 nan 8.270 nan 0.000 0.513 214 V N 2.152 121.960 119.914 -0.177 0.000 2.397 214 V HA 0.002 4.122 4.120 0.001 0.000 0.262 214 V C 1.130 177.139 176.094 -0.142 0.000 1.047 214 V CA 0.863 63.054 62.300 -0.181 0.000 1.003 214 V CB 0.556 32.198 31.823 -0.302 0.000 1.037 214 V HN 0.385 nan 8.190 nan 0.000 0.480 215 T N -0.458 114.052 114.554 -0.073 0.000 2.964 215 T HA 0.207 4.557 4.350 0.001 0.000 0.249 215 T C 0.283 174.994 174.700 0.018 0.000 1.000 215 T CA 0.366 62.448 62.100 -0.031 0.000 0.992 215 T CB 0.474 69.322 68.868 -0.033 0.000 1.087 215 T HN 0.669 nan 8.240 nan 0.000 0.489 216 D N -0.304 120.082 120.400 -0.023 0.000 2.895 216 D HA 0.417 5.058 4.640 0.001 0.000 0.320 216 D C 1.430 177.479 176.300 -0.419 0.000 1.249 216 D CA -0.137 53.833 54.000 -0.051 0.000 0.997 216 D CB 0.509 41.277 40.800 -0.053 0.000 1.430 216 D HN 0.032 nan 8.370 nan 0.000 0.558 217 G N -0.729 107.672 108.800 -0.665 0.000 2.408 217 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 217 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 217 G C 1.058 175.655 174.900 -0.506 0.000 1.150 217 G CA 1.254 45.715 45.100 -1.064 0.000 0.776 217 G HN 0.576 nan 8.290 nan 0.000 0.542 218 D N 0.770 120.997 120.400 -0.287 0.000 2.123 218 D HA -0.119 4.521 4.640 0.001 0.000 0.200 218 D C 2.814 179.026 176.300 -0.146 0.000 0.976 218 D CA 1.603 55.498 54.000 -0.175 0.000 0.831 218 D CB -0.119 40.609 40.800 -0.121 0.000 0.974 218 D HN 0.337 nan 8.370 nan 0.000 0.469 219 S N -1.026 114.588 115.700 -0.144 0.000 2.406 219 S HA 0.004 4.475 4.470 0.001 0.000 0.228 219 S C 2.269 176.815 174.600 -0.091 0.000 1.020 219 S CA 0.956 59.095 58.200 -0.101 0.000 0.965 219 S CB -0.803 62.345 63.200 -0.087 0.000 0.798 219 S HN 0.275 nan 8.310 nan 0.000 0.488 220 G N 1.654 110.370 108.800 -0.140 0.000 2.408 220 G HA2 -0.062 3.898 3.960 0.001 0.000 0.217 220 G HA3 -0.062 3.898 3.960 0.001 0.000 0.217 220 G C 1.357 176.240 174.900 -0.029 0.000 1.150 220 G CA 0.889 45.951 45.100 -0.062 0.000 0.776 220 G HN 0.470 nan 8.290 nan 0.000 0.542 221 L N 0.288 121.457 121.223 -0.090 0.000 2.109 221 L HA 0.229 4.569 4.340 0.001 0.000 0.207 221 L C 2.658 179.511 176.870 -0.029 0.000 1.086 221 L CA 1.545 56.357 54.840 -0.048 0.000 0.760 221 L CB -0.422 41.590 42.059 -0.078 0.000 0.910 221 L HN 0.173 nan 8.230 nan 0.000 0.437 222 R N -1.129 119.344 120.500 -0.044 0.000 2.081 222 R HA -0.111 4.229 4.340 0.001 0.000 0.235 222 R C 2.040 178.336 176.300 -0.007 0.000 1.131 222 R CA 1.775 57.855 56.100 -0.033 0.000 0.960 222 R CB -0.198 30.074 30.300 -0.046 0.000 0.856 222 R HN 0.334 nan 8.270 nan 0.000 0.436 223 V N 0.806 120.722 119.914 0.004 0.000 2.453 223 V HA -0.161 3.960 4.120 0.001 0.000 0.247 223 V C 2.416 178.539 176.094 0.049 0.000 1.048 223 V CA 1.735 64.052 62.300 0.027 0.000 1.049 223 V CB -0.481 31.364 31.823 0.037 0.000 0.672 223 V HN 0.486 nan 8.190 nan 0.000 0.457 224 A N -0.203 122.651 122.820 0.058 0.000 1.933 224 A HA -0.141 4.179 4.320 0.001 0.000 0.218 224 A C 2.375 180.001 177.584 0.069 0.000 1.175 224 A CA 1.988 54.069 52.037 0.074 0.000 0.628 224 A CB -0.571 18.478 19.000 0.082 0.000 0.814 224 A HN 0.337 nan 8.150 nan 0.000 0.444 225 V N -0.184 119.761 119.914 0.053 0.000 2.379 225 V HA -0.226 3.894 4.120 0.001 0.000 0.245 225 V C 2.479 178.627 176.094 0.091 0.000 1.044 225 V CA 2.181 64.517 62.300 0.062 0.000 1.036 225 V CB -0.614 31.225 31.823 0.027 0.000 0.664 225 V HN 0.765 nan 8.190 nan 0.000 0.453 226 E N 0.265 120.509 120.200 0.073 0.000 2.110 226 E HA -0.199 4.151 4.350 0.001 0.000 0.193 226 E C 2.210 178.892 176.600 0.137 0.000 0.988 226 E CA 1.214 57.676 56.400 0.104 0.000 0.804 226 E CB -0.195 29.542 29.700 0.062 0.000 0.745 226 E HN 0.572 nan 8.360 nan 0.000 0.458 227 A N 0.668 123.548 122.820 0.099 0.000 1.972 227 A HA -0.121 4.199 4.320 0.001 0.000 0.219 227 A C 2.099 179.746 177.584 0.104 0.000 1.169 227 A CA 0.910 53.002 52.037 0.092 0.000 0.635 227 A CB -0.438 18.605 19.000 0.073 0.000 0.810 227 A HN 0.293 nan 8.150 nan 0.000 0.446 228 L N -2.416 118.875 121.223 0.114 0.000 2.179 228 L HA -0.108 4.232 4.340 0.001 0.000 0.208 228 L C 2.512 179.451 176.870 0.116 0.000 1.096 228 L CA 1.249 56.154 54.840 0.107 0.000 0.779 228 L CB -0.486 41.637 42.059 0.106 0.000 0.922 228 L HN 0.577 nan 8.230 nan 0.000 0.443 229 Y N 1.145 121.461 120.300 0.028 0.000 2.242 229 Y HA -0.233 4.317 4.550 0.001 0.000 0.291 229 Y C 2.021 177.913 175.900 -0.014 0.000 1.137 229 Y CA 1.523 59.629 58.100 0.011 0.000 1.181 229 Y CB -0.110 38.361 38.460 0.019 0.000 0.989 229 Y HN 0.195 nan 8.280 nan 0.000 0.527 230 D N 0.529 120.925 120.400 -0.007 0.000 2.264 230 D HA 0.023 4.663 4.640 0.001 0.000 0.208 230 D C 0.922 177.138 176.300 -0.140 0.000 0.966 230 D CA 1.040 54.985 54.000 -0.093 0.000 0.864 230 D CB -0.319 40.508 40.800 0.045 0.000 0.933 230 D HN 0.377 nan 8.370 nan 0.000 0.499 249 P HA 0.355 nan 4.420 nan 0.000 0.276 249 P C -0.541 176.806 177.300 0.079 0.000 1.244 249 P CA -0.281 62.886 63.100 0.111 0.000 0.801 249 P CB 1.221 32.979 31.700 0.097 0.000 1.006 250 T N -1.958 112.614 114.554 0.030 0.000 2.934 250 T HA 0.767 5.117 4.350 0.001 0.000 0.283 250 T C -0.258 174.438 174.700 -0.006 0.000 1.005 250 T CA -0.729 61.370 62.100 -0.003 0.000 1.041 250 T CB 1.202 70.038 68.868 -0.053 0.000 1.042 250 T HN 0.628 nan 8.240 nan 0.000 0.505 251 A N 0.807 123.620 122.820 -0.010 0.000 2.572 251 A HA 0.734 5.054 4.320 0.001 0.000 0.295 251 A C -1.278 176.310 177.584 0.007 0.000 1.072 251 A CA -0.833 51.207 52.037 0.005 0.000 0.691 251 A CB 1.833 20.841 19.000 0.012 0.000 1.291 251 A HN 0.876 nan 8.150 nan 0.000 0.404 252 V N 2.800 122.733 119.914 0.032 0.000 2.525 252 V HA 0.397 4.517 4.120 0.001 0.000 0.299 252 V C -0.777 175.363 176.094 0.077 0.000 1.034 252 V CA -0.426 61.901 62.300 0.044 0.000 0.863 252 V CB 1.627 33.482 31.823 0.054 0.000 0.999 252 V HN 0.739 nan 8.190 nan 0.000 0.423 253 I N 6.013 126.624 120.570 0.068 0.000 2.336 253 I HA 0.499 4.669 4.170 0.001 0.000 0.292 253 I C -0.377 175.799 176.117 0.098 0.000 0.991 253 I CA -0.185 61.182 61.300 0.112 0.000 1.227 253 I CB 1.642 39.689 38.000 0.077 0.000 1.366 253 I HN 0.495 nan 8.210 nan 0.000 0.466 254 I N 6.137 126.792 120.570 0.142 0.000 2.410 254 I HA 0.303 4.473 4.170 0.001 0.000 0.286 254 I C -0.481 175.643 176.117 0.012 0.000 1.009 254 I CA -0.511 60.833 61.300 0.073 0.000 1.111 254 I CB 1.542 39.629 38.000 0.146 0.000 1.262 254 I HN 0.504 nan 8.210 nan 0.000 0.443 255 D N 5.027 125.314 120.400 -0.189 0.000 2.831 255 D HA 0.471 5.112 4.640 0.001 0.000 0.240 255 D C 1.056 176.726 176.300 -1.051 0.000 1.183 255 D CA -0.488 53.235 54.000 -0.462 0.000 1.079 255 D CB 0.402 41.140 40.800 -0.103 0.000 1.262 255 D HN 0.298 nan 8.370 nan 0.000 0.634 256 A N -0.646 121.745 122.820 -0.714 0.000 2.015 256 A HA -0.090 4.230 4.320 0.001 0.000 0.219 256 A C 1.304 178.844 177.584 -0.074 0.000 1.163 256 A CA 1.464 53.261 52.037 -0.399 0.000 0.646 256 A CB -0.679 18.293 19.000 -0.047 0.000 0.806 256 A HN 0.468 nan 8.150 nan 0.000 0.448 257 D N -0.922 119.408 120.400 -0.116 0.000 2.347 257 D HA 0.337 4.977 4.640 0.001 0.000 0.213 257 D C 1.078 177.260 176.300 -0.197 0.000 0.985 257 D CA 1.355 55.306 54.000 -0.082 0.000 0.879 257 D CB 0.372 41.132 40.800 -0.067 0.000 0.919 257 D HN 0.589 nan 8.370 nan 0.000 0.526 258 G N 0.053 108.648 108.800 -0.341 0.000 2.371 258 G HA2 0.216 4.177 3.960 0.001 0.000 0.663 258 G HA3 0.216 4.177 3.960 0.001 0.000 0.663 258 G C -1.018 173.678 174.900 -0.339 0.000 1.311 258 G CA -0.467 44.248 45.100 -0.641 0.000 0.985 258 G HN 0.281 nan 8.290 nan 0.000 0.566 259 A N -0.699 121.943 122.820 -0.297 0.000 2.362 259 A HA 0.727 5.047 4.320 0.001 0.000 0.276 259 A C 0.169 177.707 177.584 -0.077 0.000 1.153 259 A CA 0.010 51.982 52.037 -0.108 0.000 0.813 259 A CB 0.848 19.825 19.000 -0.039 0.000 1.081 259 A HN 1.860 nan 8.150 nan 0.000 0.507 260 V N 3.374 123.267 119.914 -0.036 0.000 2.709 260 V HA 0.242 4.363 4.120 0.001 0.000 0.308 260 V C -0.689 175.402 176.094 -0.005 0.000 1.062 260 V CA -1.013 61.271 62.300 -0.026 0.000 0.901 260 V CB 2.047 33.851 31.823 -0.033 0.000 1.003 260 V HN 0.896 nan 8.190 nan 0.000 0.425 261 D N 2.869 123.267 120.400 -0.004 0.000 2.371 261 D HA 0.170 4.810 4.640 0.001 0.000 0.256 261 D C -0.000 176.294 176.300 -0.010 0.000 1.193 261 D CA 0.135 54.133 54.000 -0.003 0.000 0.881 261 D CB 1.880 42.680 40.800 -0.001 0.000 1.143 261 D HN 0.253 nan 8.370 nan 0.000 0.473 262 V N 5.780 125.687 119.914 -0.012 0.000 2.529 262 V HA 0.065 4.185 4.120 0.001 0.000 0.292 262 V C -1.630 174.448 176.094 -0.027 0.000 1.028 262 V CA -1.179 61.108 62.300 -0.021 0.000 1.074 262 V CB 0.343 32.152 31.823 -0.023 0.000 0.958 262 V HN 0.426 nan 8.190 nan 0.000 0.481 263 P HA 0.025 nan 4.420 nan 0.000 0.264 263 P C 0.469 177.741 177.300 -0.047 0.000 1.193 263 P CA 0.032 63.112 63.100 -0.034 0.000 0.763 263 P CB 0.955 32.632 31.700 -0.037 0.000 0.810 264 E N 2.522 122.699 120.200 -0.038 0.000 2.265 264 E HA -0.152 4.198 4.350 0.001 0.000 0.196 264 E C 1.779 178.315 176.600 -0.106 0.000 0.996 264 E CA 1.557 57.928 56.400 -0.049 0.000 0.832 264 E CB -0.436 29.262 29.700 -0.003 0.000 0.756 264 E HN 0.496 nan 8.360 nan 0.000 0.491 265 S N -0.374 115.271 115.700 -0.091 0.000 2.383 265 S HA -0.200 4.270 4.470 0.001 0.000 0.227 265 S C 2.131 176.640 174.600 -0.151 0.000 1.026 265 S CA 1.072 59.202 58.200 -0.117 0.000 0.981 265 S CB -0.296 62.859 63.200 -0.074 0.000 0.818 265 S HN 0.246 nan 8.310 nan 0.000 0.472 266 R N 1.150 121.577 120.500 -0.122 0.000 2.090 266 R HA 0.162 4.502 4.340 0.001 0.000 0.228 266 R C 2.162 178.370 176.300 -0.154 0.000 1.110 266 R CA 1.401 57.429 56.100 -0.120 0.000 0.973 266 R CB -0.479 29.769 30.300 -0.087 0.000 0.869 266 R HN 0.541 nan 8.270 nan 0.000 0.440 267 I N 0.548 121.018 120.570 -0.167 0.000 2.315 267 I HA -0.160 4.011 4.170 0.001 0.000 0.248 267 I C 2.492 178.385 176.117 -0.374 0.000 1.117 267 I CA 1.131 62.319 61.300 -0.187 0.000 1.404 267 I CB -0.394 37.538 38.000 -0.113 0.000 1.071 267 I HN 0.255 nan 8.210 nan 0.000 0.419 268 A N 0.648 123.110 122.820 -0.596 0.000 1.902 268 A HA -0.225 4.096 4.320 0.001 0.000 0.217 268 A C 2.233 179.470 177.584 -0.579 0.000 1.181 268 A CA 1.728 53.099 52.037 -1.109 0.000 0.623 268 A CB -0.570 17.852 19.000 -0.962 0.000 0.818 268 A HN 0.441 nan 8.150 nan 0.000 0.443 269 E N -0.333 119.670 120.200 -0.327 0.000 2.077 269 E HA -0.146 4.204 4.350 0.001 0.000 0.193 269 E C 1.940 178.443 176.600 -0.162 0.000 0.989 269 E CA 1.224 57.507 56.400 -0.195 0.000 0.800 269 E CB -0.249 29.366 29.700 -0.140 0.000 0.746 269 E HN 0.628 nan 8.360 nan 0.000 0.452 270 L N 0.268 121.392 121.223 -0.165 0.000 2.072 270 L HA -0.101 4.240 4.340 0.001 0.000 0.205 270 L C 2.505 179.309 176.870 -0.111 0.000 1.079 270 L CA 0.849 55.618 54.840 -0.119 0.000 0.752 270 L CB -0.314 41.686 42.059 -0.098 0.000 0.906 270 L HN 0.134 nan 8.230 nan 0.000 0.436 271 A N -0.024 122.720 122.820 -0.127 0.000 1.969 271 A HA -0.173 4.147 4.320 0.001 0.000 0.218 271 A C 2.366 179.919 177.584 -0.052 0.000 1.169 271 A CA 1.266 53.275 52.037 -0.048 0.000 0.635 271 A CB -0.394 18.676 19.000 0.117 0.000 0.810 271 A HN 0.316 nan 8.150 nan 0.000 0.445 272 R N -0.668 119.797 120.500 -0.058 0.000 2.090 272 R HA 0.008 4.349 4.340 0.001 0.000 0.228 272 R C 2.414 178.669 176.300 -0.074 0.000 1.110 272 R CA 1.053 57.131 56.100 -0.037 0.000 0.973 272 R CB -0.355 29.927 30.300 -0.030 0.000 0.869 272 R HN 0.492 nan 8.270 nan 0.000 0.440 273 A N 1.294 124.062 122.820 -0.085 0.000 1.969 273 A HA -0.021 4.299 4.320 0.001 0.000 0.218 273 A C 1.153 178.679 177.584 -0.098 0.000 1.169 273 A CA 0.692 52.681 52.037 -0.080 0.000 0.635 273 A CB -0.156 18.801 19.000 -0.072 0.000 0.810 273 A HN 0.009 nan 8.150 nan 0.000 0.445 274 I N 0.000 120.490 120.570 -0.134 0.000 2.984 274 I HA 0.000 4.170 4.170 0.001 0.000 0.288 274 I CA 0.000 61.188 61.300 -0.187 0.000 1.566 274 I CB 0.000 37.877 38.000 -0.205 0.000 1.214 274 I HN 0.000 nan 8.210 nan 0.000 0.494