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 2vra_1_A DATA FIRST_RESID 51 DATA SEQUENCE GQYQSPRIIE HPTDLVVKKN EPATLNcKVE GKPEPTIEWF KDGEPVSTNE DATA SEQUENCE KKSHRVQFKD GALFFYRTMQ GKKEQDGGEY WcVAKNRVGQ AVSRHASLQI DATA SEQUENCE AVLRDDFRVE PKDTRVAKGE TALLEcGPPK GIPEPTLIWI KDGVPLDDLK DATA SEQUENCE AMSFGASSRV RIVDGGNLLI SNVEPIDEGN YKcIAQNLVG TRESSYAKLI DATA SEQUENCE VQV 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 51 G C 0.000 174.875 174.900 -0.042 0.000 0.946 51 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 52 Q N -1.312 118.446 119.800 -0.070 0.000 2.668 52 Q HA 0.728 5.067 4.340 -0.001 0.000 0.298 52 Q C -0.891 175.103 176.000 -0.009 0.000 1.071 52 Q CA -1.237 54.485 55.803 -0.135 0.000 0.789 52 Q CB 1.787 30.314 28.738 -0.352 0.000 1.497 52 Q HN 0.826 nan 8.270 nan 0.000 0.460 53 Y N -0.327 119.974 120.300 0.002 0.000 2.528 53 Y HA -0.313 4.236 4.550 -0.001 0.000 0.026 53 Y C -0.679 175.222 175.900 0.002 0.000 1.721 53 Y CA 0.658 58.760 58.100 0.003 0.000 1.404 53 Y CB -0.085 38.376 38.460 0.003 0.000 2.050 53 Y HN 0.816 nan 8.280 nan 0.000 0.257 54 Q N 2.979 122.884 119.800 0.175 0.000 2.548 54 Q HA 0.281 4.621 4.340 -0.001 0.000 0.232 54 Q C -1.370 174.660 176.000 0.051 0.000 0.838 54 Q CA -0.344 55.511 55.803 0.087 0.000 1.032 54 Q CB 1.451 30.229 28.738 0.067 0.000 1.548 54 Q HN 0.582 nan 8.270 nan 0.000 0.479 55 S N 4.354 120.066 115.700 0.020 0.000 2.559 55 S HA 0.159 4.628 4.470 -0.001 0.000 0.282 55 S C -2.401 172.202 174.600 0.005 0.000 1.336 55 S CA -0.398 57.801 58.200 -0.002 0.000 1.037 55 S CB 0.124 63.316 63.200 -0.013 0.000 0.853 55 S HN 0.496 nan 8.310 nan 0.000 0.523 56 P HA 0.128 nan 4.420 nan 0.000 0.261 56 P C -0.314 176.982 177.300 -0.008 0.000 1.183 56 P CA 0.363 63.461 63.100 -0.004 0.000 0.761 56 P CB 0.349 32.044 31.700 -0.009 0.000 0.785 57 R N 3.726 124.220 120.500 -0.010 0.000 2.562 57 R HA 0.535 4.875 4.340 -0.001 0.000 0.298 57 R C -0.598 175.678 176.300 -0.040 0.000 0.961 57 R CA -0.858 55.234 56.100 -0.012 0.000 0.881 57 R CB 1.055 31.356 30.300 0.002 0.000 1.159 57 R HN 0.438 nan 8.270 nan 0.000 0.450 58 I N 6.261 126.789 120.570 -0.071 0.000 2.306 58 I HA 0.123 4.293 4.170 -0.001 0.000 0.288 58 I C 1.168 177.206 176.117 -0.131 0.000 1.036 58 I CA -0.190 61.010 61.300 -0.168 0.000 1.221 58 I CB 1.392 39.159 38.000 -0.387 0.000 1.385 58 I HN 0.701 nan 8.210 nan 0.000 0.472 59 I N 3.913 124.440 120.570 -0.071 0.000 2.277 59 I HA -0.040 4.130 4.170 -0.001 0.000 0.243 59 I C 1.050 177.178 176.117 0.019 0.000 1.094 59 I CA 1.120 62.415 61.300 -0.008 0.000 1.393 59 I CB 0.097 38.103 38.000 0.010 0.000 1.078 59 I HN 0.579 nan 8.210 nan 0.000 0.417 60 E N 0.668 120.862 120.200 -0.009 0.000 2.244 60 E HA 0.241 4.591 4.350 -0.001 0.000 0.260 60 E C -0.762 175.858 176.600 0.034 0.000 0.884 60 E CA -0.458 55.981 56.400 0.066 0.000 0.777 60 E CB 1.004 30.756 29.700 0.086 0.000 1.197 60 E HN 0.213 nan 8.360 nan 0.000 0.416 61 H N 3.080 122.205 119.070 0.091 0.000 2.544 61 H HA 0.268 4.824 4.556 -0.001 0.000 0.365 61 H C -1.967 173.456 175.328 0.159 0.000 1.268 61 H CA -1.649 54.469 56.048 0.116 0.000 1.400 61 H CB 0.920 30.747 29.762 0.109 0.000 1.538 61 H HN 0.389 nan 8.280 nan 0.000 0.597 62 P HA 0.012 nan 4.420 nan 0.000 0.279 62 P C -0.180 177.278 177.300 0.264 0.000 1.239 62 P CA -0.280 63.019 63.100 0.331 0.000 0.789 62 P CB 0.956 32.941 31.700 0.475 0.000 0.933 63 T N -0.168 114.502 114.554 0.194 0.000 2.895 63 T HA 0.250 4.600 4.350 -0.001 0.000 0.283 63 T C 0.028 174.805 174.700 0.128 0.000 1.014 63 T CA -0.770 61.419 62.100 0.148 0.000 1.037 63 T CB 0.397 69.332 68.868 0.113 0.000 1.006 63 T HN 0.197 nan 8.240 nan 0.000 0.468 64 D N 1.454 121.923 120.400 0.115 0.000 2.515 64 D HA 0.280 4.919 4.640 -0.001 0.000 0.232 64 D C -0.235 176.104 176.300 0.064 0.000 1.157 64 D CA 0.291 54.350 54.000 0.098 0.000 0.871 64 D CB 0.605 41.453 40.800 0.081 0.000 1.200 64 D HN 0.510 nan 8.370 nan 0.000 0.466 65 L N 1.524 122.773 121.223 0.044 0.000 2.466 65 L HA 0.436 4.775 4.340 -0.001 0.000 0.258 65 L C -1.510 175.351 176.870 -0.014 0.000 0.973 65 L CA -0.692 54.154 54.840 0.009 0.000 0.826 65 L CB 2.360 44.410 42.059 -0.015 0.000 1.372 65 L HN 0.134 nan 8.230 nan 0.000 0.409 66 V N 4.744 124.646 119.914 -0.020 0.000 2.483 66 V HA 0.806 4.925 4.120 -0.001 0.000 0.297 66 V C -0.593 175.475 176.094 -0.043 0.000 1.027 66 V CA -0.351 61.930 62.300 -0.031 0.000 0.855 66 V CB 1.761 33.575 31.823 -0.016 0.000 0.995 66 V HN 0.721 nan 8.190 nan 0.000 0.424 67 V N 2.134 122.009 119.914 -0.066 0.000 3.130 67 V HA 0.701 4.821 4.120 -0.001 0.000 0.310 67 V C -0.685 175.366 176.094 -0.071 0.000 1.158 67 V CA -1.292 60.967 62.300 -0.068 0.000 1.029 67 V CB 2.245 34.013 31.823 -0.091 0.000 1.057 67 V HN 0.713 nan 8.190 nan 0.000 0.436 68 K N 1.167 121.531 120.400 -0.060 0.000 2.174 68 K HA 0.381 4.700 4.320 -0.001 0.000 0.275 68 K C -0.213 176.345 176.600 -0.070 0.000 1.015 68 K CA -0.684 55.569 56.287 -0.058 0.000 0.933 68 K CB 1.233 33.707 32.500 -0.044 0.000 1.025 68 K HN 0.751 nan 8.250 nan 0.000 0.463 69 K N 2.360 122.717 120.400 -0.072 0.000 2.511 69 K HA -0.232 4.088 4.320 -0.001 0.000 0.277 69 K C -0.459 176.098 176.600 -0.071 0.000 1.025 69 K CA 1.192 57.431 56.287 -0.079 0.000 1.112 69 K CB -0.267 32.189 32.500 -0.072 0.000 0.859 69 K HN 0.793 nan 8.250 nan 0.000 0.485 70 N N 1.628 120.279 118.700 -0.082 0.000 2.967 70 N HA -0.164 4.576 4.740 -0.001 0.000 0.241 70 N C -1.016 174.465 175.510 -0.048 0.000 0.983 70 N CA 0.560 53.570 53.050 -0.066 0.000 0.918 70 N CB -0.483 37.974 38.487 -0.049 0.000 1.109 70 N HN 0.668 nan 8.380 nan 0.000 0.567 71 E N 0.929 121.094 120.200 -0.058 0.000 2.250 71 E HA 0.392 4.742 4.350 -0.001 0.000 0.265 71 E C -2.339 174.234 176.600 -0.044 0.000 1.033 71 E CA -1.726 54.655 56.400 -0.032 0.000 0.888 71 E CB 1.315 30.996 29.700 -0.031 0.000 1.151 71 E HN 0.004 nan 8.360 nan 0.000 0.412 72 P HA 0.278 nan 4.420 nan 0.000 0.278 72 P C -1.497 175.800 177.300 -0.005 0.000 1.258 72 P CA -0.316 62.795 63.100 0.018 0.000 0.811 72 P CB 1.137 32.958 31.700 0.201 0.000 1.063 73 A N 0.618 123.425 122.820 -0.021 0.000 2.547 73 A HA 0.697 5.017 4.320 -0.001 0.000 0.297 73 A C -0.964 176.697 177.584 0.129 0.000 1.056 73 A CA -0.383 51.639 52.037 -0.024 0.000 0.688 73 A CB 1.145 19.975 19.000 -0.284 0.000 1.282 73 A HN 0.430 nan 8.150 nan 0.000 0.400 74 T N 1.895 116.505 114.554 0.094 0.000 2.912 74 T HA 0.644 4.993 4.350 -0.001 0.000 0.299 74 T C -0.997 173.688 174.700 -0.025 0.000 1.052 74 T CA -0.331 61.813 62.100 0.073 0.000 0.996 74 T CB 1.077 70.016 68.868 0.118 0.000 1.070 74 T HN 0.508 nan 8.240 nan 0.000 0.465 75 L N 3.384 124.527 121.223 -0.134 0.000 2.372 75 L HA 0.492 4.831 4.340 -0.001 0.000 0.274 75 L C -0.205 176.688 176.870 0.040 0.000 0.988 75 L CA -1.091 53.695 54.840 -0.091 0.000 0.833 75 L CB 1.525 43.400 42.059 -0.306 0.000 1.236 75 L HN 0.512 nan 8.230 nan 0.000 0.410 76 N N 1.396 120.207 118.700 0.185 0.000 2.483 76 N HA 0.310 5.050 4.740 -0.001 0.000 0.269 76 N C -0.502 175.233 175.510 0.374 0.000 1.209 76 N CA -0.229 52.969 53.050 0.246 0.000 0.969 76 N CB 2.015 40.603 38.487 0.168 0.000 1.173 76 N HN 0.578 nan 8.380 nan 0.000 0.475 77 c N 0.731 119.504 118.600 0.287 0.000 3.079 77 c HA 0.375 4.945 4.570 -0.001 0.000 0.246 77 c C 0.068 174.200 174.090 0.069 0.000 1.025 77 c CA -0.586 55.828 56.329 0.140 0.000 1.081 77 c CB -1.399 41.141 42.510 0.049 0.000 1.757 77 c HN 0.741 nan 8.230 nan 0.000 0.646 78 K N 1.603 122.035 120.400 0.052 0.000 2.276 78 K HA 0.766 5.086 4.320 -0.001 0.000 0.283 78 K C -0.092 176.501 176.600 -0.013 0.000 1.044 78 K CA 0.464 56.772 56.287 0.036 0.000 0.944 78 K CB 0.834 33.362 32.500 0.045 0.000 1.012 78 K HN 1.861 nan 8.250 nan 0.000 0.472 79 V N -1.427 118.483 119.914 -0.007 0.000 3.202 79 V HA 0.905 5.025 4.120 -0.001 0.000 0.306 79 V C -1.053 175.039 176.094 -0.004 0.000 1.283 79 V CA -0.591 61.695 62.300 -0.024 0.000 1.065 79 V CB 2.031 33.829 31.823 -0.041 0.000 1.079 79 V HN 1.163 nan 8.190 nan 0.000 0.448 80 E N 0.695 120.893 120.200 -0.003 0.000 2.372 80 E HA 0.811 5.160 4.350 -0.001 0.000 0.279 80 E C -0.642 175.965 176.600 0.011 0.000 0.946 80 E CA -0.641 55.764 56.400 0.008 0.000 0.769 80 E CB 2.114 31.821 29.700 0.011 0.000 1.230 80 E HN 1.829 nan 8.360 nan 0.000 0.442 81 G N -0.105 108.707 108.800 0.021 0.000 2.633 81 G HA2 0.526 4.486 3.960 -0.001 0.000 0.299 81 G HA3 0.526 4.486 3.960 -0.001 0.000 0.299 81 G C -1.657 173.270 174.900 0.047 0.000 1.501 81 G CA -0.329 44.789 45.100 0.031 0.000 0.887 81 G HN 0.572 nan 8.290 nan 0.000 0.561 82 K N 2.231 122.673 120.400 0.070 0.000 2.339 82 K HA 0.902 5.221 4.320 -0.001 0.000 0.264 82 K C -2.764 173.942 176.600 0.176 0.000 0.986 82 K CA -1.679 54.663 56.287 0.092 0.000 0.866 82 K CB 1.557 34.102 32.500 0.074 0.000 1.103 82 K HN 0.469 nan 8.250 nan 0.000 0.441 83 P HA 0.039 nan 4.420 nan 0.000 0.273 83 P C -0.336 177.001 177.300 0.062 0.000 1.250 83 P CA -0.557 62.599 63.100 0.094 0.000 0.793 83 P CB 0.517 32.277 31.700 0.101 0.000 1.011 84 E N 2.429 122.654 120.200 0.042 0.000 2.498 84 E HA 0.004 4.353 4.350 -0.001 0.000 0.252 84 E C -1.768 174.849 176.600 0.029 0.000 1.025 84 E CA -1.188 55.231 56.400 0.031 0.000 0.938 84 E CB -0.097 29.618 29.700 0.025 0.000 0.947 84 E HN 0.265 nan 8.360 nan 0.000 0.478 85 P HA 0.046 nan 4.420 nan 0.000 0.274 85 P C -0.524 176.784 177.300 0.013 0.000 1.256 85 P CA -0.290 62.819 63.100 0.016 0.000 0.795 85 P CB 0.650 32.354 31.700 0.007 0.000 1.038 86 T N -1.971 112.589 114.554 0.009 0.000 2.888 86 T HA 0.699 5.049 4.350 -0.001 0.000 0.284 86 T C 0.139 174.835 174.700 -0.008 0.000 1.017 86 T CA -0.815 61.290 62.100 0.008 0.000 1.022 86 T CB 0.688 69.563 68.868 0.012 0.000 1.013 86 T HN 0.224 nan 8.240 nan 0.000 0.465 87 I N 1.374 121.934 120.570 -0.017 0.000 2.562 87 I HA 0.577 4.747 4.170 -0.001 0.000 0.301 87 I C 0.122 176.186 176.117 -0.088 0.000 1.003 87 I CA -0.864 60.392 61.300 -0.073 0.000 1.127 87 I CB 2.018 39.968 38.000 -0.083 0.000 1.304 87 I HN 0.759 nan 8.210 nan 0.000 0.446 88 E N 3.754 123.850 120.200 -0.174 0.000 2.314 88 E HA 0.393 4.743 4.350 -0.001 0.000 0.272 88 E C -2.064 174.301 176.600 -0.391 0.000 0.884 88 E CA -0.660 55.618 56.400 -0.203 0.000 0.753 88 E CB 1.911 31.518 29.700 -0.155 0.000 1.213 88 E HN 0.393 nan 8.360 nan 0.000 0.432 89 W N 3.035 124.104 121.300 -0.385 0.000 2.551 89 W HA 0.538 5.197 4.660 -0.001 0.000 0.330 89 W C -0.801 175.271 176.519 -0.746 0.000 1.063 89 W CA -0.347 56.773 57.345 -0.374 0.000 1.222 89 W CB 1.042 30.364 29.460 -0.231 0.000 1.349 89 W HN 0.353 nan 8.180 nan 0.000 0.536 90 F N 1.841 121.614 119.950 -0.296 0.000 2.563 90 F HA 0.427 4.953 4.527 -0.001 0.000 0.316 90 F C -0.134 175.226 175.800 -0.733 0.000 1.076 90 F CA -1.416 56.201 58.000 -0.639 0.000 0.921 90 F CB 2.106 40.414 39.000 -1.153 0.000 1.209 90 F HN 0.076 nan 8.300 nan 0.000 0.462 91 K N 2.491 122.637 120.400 -0.423 0.000 2.535 91 K HA 0.304 4.624 4.320 -0.001 0.000 0.253 91 K C -1.229 175.166 176.600 -0.342 0.000 0.953 91 K CA -0.472 55.460 56.287 -0.592 0.000 0.863 91 K CB 0.851 32.960 32.500 -0.652 0.000 1.111 91 K HN 0.679 nan 8.250 nan 0.000 0.431 92 D N 4.085 124.366 120.400 -0.197 0.000 2.737 92 D HA -0.196 4.443 4.640 -0.001 0.000 0.238 92 D C 0.793 177.176 176.300 0.139 0.000 1.157 92 D CA 1.816 55.859 54.000 0.073 0.000 0.694 92 D CB -1.183 39.615 40.800 -0.003 0.000 1.021 92 D HN 1.127 nan 8.370 nan 0.000 0.420 93 G N -0.777 108.204 108.800 0.303 0.000 2.328 93 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.256 93 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.256 93 G C 0.285 175.304 174.900 0.198 0.000 1.014 93 G CA 0.794 46.082 45.100 0.313 0.000 0.620 93 G HN 0.470 nan 8.290 nan 0.000 0.530 94 E N 1.539 121.808 120.200 0.115 0.000 2.250 94 E HA 0.478 4.828 4.350 -0.001 0.000 0.269 94 E C -2.343 174.352 176.600 0.158 0.000 1.018 94 E CA -1.755 54.732 56.400 0.145 0.000 0.873 94 E CB 1.764 31.494 29.700 0.051 0.000 1.134 94 E HN 0.270 nan 8.360 nan 0.000 0.403 95 P HA 0.157 nan 4.420 nan 0.000 0.284 95 P C -0.417 176.723 177.300 -0.267 0.000 1.253 95 P CA -0.392 62.459 63.100 -0.416 0.000 0.800 95 P CB 0.982 32.461 31.700 -0.368 0.000 0.961 96 V N 2.773 122.506 119.914 -0.303 0.000 2.407 96 V HA 0.203 4.322 4.120 -0.001 0.000 0.278 96 V C 0.968 176.973 176.094 -0.148 0.000 1.037 96 V CA -0.305 61.908 62.300 -0.145 0.000 0.900 96 V CB 0.961 32.748 31.823 -0.061 0.000 0.983 96 V HN 0.688 nan 8.190 nan 0.000 0.459 97 S N 3.285 118.918 115.700 -0.113 0.000 2.465 97 S HA 0.610 5.080 4.470 -0.001 0.000 0.279 97 S C 0.014 174.542 174.600 -0.120 0.000 1.201 97 S CA -0.376 57.766 58.200 -0.096 0.000 1.053 97 S CB 0.986 64.149 63.200 -0.061 0.000 0.953 97 S HN 1.010 nan 8.310 nan 0.000 0.488 98 T N -0.067 114.421 114.554 -0.110 0.000 2.893 98 T HA 0.581 4.931 4.350 -0.001 0.000 0.291 98 T C -0.355 174.305 174.700 -0.066 0.000 1.028 98 T CA -0.929 61.092 62.100 -0.131 0.000 0.995 98 T CB 0.859 69.634 68.868 -0.156 0.000 1.051 98 T HN 0.620 nan 8.240 nan 0.000 0.470 99 N N 0.627 119.298 118.700 -0.048 0.000 2.783 99 N HA -0.133 4.607 4.740 -0.001 0.000 0.247 99 N C -0.636 174.872 175.510 -0.003 0.000 1.089 99 N CA 0.929 53.975 53.050 -0.007 0.000 0.690 99 N CB -1.095 37.396 38.487 0.007 0.000 0.991 99 N HN 0.883 nan 8.380 nan 0.000 0.552 100 E N -0.628 119.570 120.200 -0.004 0.000 2.312 100 E HA 0.473 4.823 4.350 -0.001 0.000 0.267 100 E C 1.145 177.757 176.600 0.019 0.000 0.894 100 E CA -0.162 56.241 56.400 0.004 0.000 0.773 100 E CB 0.890 30.587 29.700 -0.004 0.000 1.241 100 E HN 0.199 nan 8.360 nan 0.000 0.432 101 K N 1.023 121.435 120.400 0.019 0.000 2.286 101 K HA -0.215 4.105 4.320 -0.001 0.000 0.203 101 K C 1.952 178.575 176.600 0.038 0.000 1.045 101 K CA 2.336 58.639 56.287 0.027 0.000 0.935 101 K CB -1.075 31.436 32.500 0.018 0.000 0.737 101 K HN 0.472 nan 8.250 nan 0.000 0.460 102 K N 0.961 121.380 120.400 0.032 0.000 2.137 102 K HA 0.141 4.460 4.320 -0.001 0.000 0.202 102 K C 1.829 178.465 176.600 0.061 0.000 1.052 102 K CA 1.081 57.390 56.287 0.037 0.000 0.961 102 K CB -0.528 31.986 32.500 0.023 0.000 0.741 102 K HN 0.818 nan 8.250 nan 0.000 0.452 103 S N 0.559 116.292 115.700 0.056 0.000 2.672 103 S HA 0.296 4.766 4.470 -0.001 0.000 0.276 103 S C 0.545 175.216 174.600 0.118 0.000 1.207 103 S CA -0.036 58.212 58.200 0.081 0.000 1.002 103 S CB 0.664 63.843 63.200 -0.035 0.000 0.998 103 S HN 0.663 nan 8.310 nan 0.000 0.542 104 H N 0.062 119.091 119.070 -0.068 0.000 2.487 104 H HA 0.430 4.986 4.556 -0.001 0.000 0.290 104 H C -0.269 174.916 175.328 -0.240 0.000 1.081 104 H CA -0.650 55.321 56.048 -0.128 0.000 1.116 104 H CB -0.304 29.276 29.762 -0.303 0.000 1.560 104 H HN 0.482 nan 8.280 nan 0.000 0.548 105 R N 0.761 120.956 120.500 -0.508 0.000 2.589 105 R HA 0.639 4.979 4.340 -0.001 0.000 0.293 105 R C -0.930 175.169 176.300 -0.334 0.000 0.963 105 R CA -0.995 54.697 56.100 -0.680 0.000 0.905 105 R CB 2.924 32.725 30.300 -0.831 0.000 1.144 105 R HN -0.058 nan 8.270 nan 0.000 0.459 106 V N 1.848 121.566 119.914 -0.325 0.000 2.735 106 V HA 0.300 4.419 4.120 -0.001 0.000 0.310 106 V C -0.533 175.448 176.094 -0.188 0.000 1.061 106 V CA -0.862 61.387 62.300 -0.085 0.000 0.913 106 V CB 1.974 33.925 31.823 0.213 0.000 1.005 106 V HN 0.689 nan 8.190 nan 0.000 0.428 107 Q N 3.291 123.066 119.800 -0.042 0.000 2.381 107 Q HA 0.496 4.836 4.340 -0.001 0.000 0.263 107 Q C -1.060 175.064 176.000 0.207 0.000 1.030 107 Q CA -0.366 55.425 55.803 -0.020 0.000 0.772 107 Q CB 1.024 29.780 28.738 0.030 0.000 1.232 107 Q HN 0.703 nan 8.270 nan 0.000 0.476 108 F N 2.180 122.137 119.950 0.011 0.000 2.490 108 F HA 0.025 4.551 4.527 -0.001 0.000 0.336 108 F C 1.468 177.283 175.800 0.024 0.000 1.178 108 F CA -0.312 57.688 58.000 0.000 0.000 1.301 108 F CB 0.779 39.767 39.000 -0.020 0.000 1.175 108 F HN 0.547 nan 8.300 nan 0.000 0.593 109 K N 0.343 120.852 120.400 0.181 0.000 2.360 109 K HA -0.164 4.155 4.320 -0.001 0.000 0.201 109 K C 0.904 177.568 176.600 0.108 0.000 1.046 109 K CA 1.266 57.613 56.287 0.099 0.000 0.945 109 K CB -0.248 32.270 32.500 0.029 0.000 0.750 109 K HN 0.522 nan 8.250 nan 0.000 0.464 110 D N -0.913 119.578 120.400 0.153 0.000 2.340 110 D HA 0.040 4.679 4.640 -0.001 0.000 0.220 110 D C 1.123 177.518 176.300 0.159 0.000 1.039 110 D CA 0.629 54.709 54.000 0.133 0.000 0.866 110 D CB 0.280 41.160 40.800 0.132 0.000 0.913 110 D HN 0.209 nan 8.370 nan 0.000 0.523 111 G N -0.418 108.500 108.800 0.197 0.000 2.217 111 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.246 111 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.246 111 G C 0.555 175.691 174.900 0.394 0.000 0.990 111 G CA 0.103 45.346 45.100 0.238 0.000 0.627 111 G HN 0.831 nan 8.290 nan 0.000 0.522 112 A N 0.103 123.081 122.820 0.263 0.000 2.462 112 A HA 0.654 4.973 4.320 -0.001 0.000 0.243 112 A C 0.236 177.676 177.584 -0.240 0.000 1.076 112 A CA 0.457 52.558 52.037 0.106 0.000 0.773 112 A CB 0.732 19.735 19.000 0.005 0.000 1.010 112 A HN 1.553 nan 8.150 nan 0.000 0.493 113 L N 2.647 123.479 121.223 -0.652 0.000 2.275 113 L HA 0.699 5.039 4.340 -0.001 0.000 0.288 113 L C -0.964 175.417 176.870 -0.815 0.000 1.046 113 L CA -0.216 53.964 54.840 -1.099 0.000 0.805 113 L CB 0.707 41.561 42.059 -2.008 0.000 1.193 113 L HN 0.560 nan 8.230 nan 0.000 0.426 114 F N 5.829 125.176 119.950 -1.004 0.000 2.493 114 F HA 0.636 5.162 4.527 -0.001 0.000 0.329 114 F C -1.563 173.856 175.800 -0.635 0.000 1.126 114 F CA -1.057 56.484 58.000 -0.765 0.000 0.937 114 F CB 1.219 39.648 39.000 -0.951 0.000 1.146 114 F HN 0.305 nan 8.300 nan 0.000 0.442 115 F N 7.418 126.648 119.950 -1.201 0.000 2.402 115 F HA 0.277 4.804 4.527 -0.001 0.000 0.355 115 F C 0.198 175.198 175.800 -1.333 0.000 1.123 115 F CA -0.873 56.499 58.000 -1.047 0.000 1.021 115 F CB 0.614 39.230 39.000 -0.640 0.000 1.160 115 F HN 0.545 nan 8.300 nan 0.000 0.451 116 Y N 0.312 120.065 120.300 -0.912 0.000 2.337 116 Y HA 0.226 4.775 4.550 -0.001 0.000 0.293 116 Y C 0.942 176.758 175.900 -0.139 0.000 1.123 116 Y CA 0.024 57.852 58.100 -0.455 0.000 1.201 116 Y CB -0.130 38.313 38.460 -0.028 0.000 1.011 116 Y HN 0.435 nan 8.280 nan 0.000 0.545 117 R N 0.989 121.243 120.500 -0.411 0.000 2.576 117 R HA 0.230 4.570 4.340 -0.001 0.000 0.283 117 R C -0.790 175.400 176.300 -0.183 0.000 1.493 117 R CA -0.262 55.716 56.100 -0.203 0.000 1.170 117 R CB 0.871 31.086 30.300 -0.141 0.000 1.189 117 R HN 0.143 nan 8.270 nan 0.000 0.542 118 T N 3.662 118.129 114.554 -0.145 0.000 2.946 118 T HA 0.147 4.497 4.350 -0.001 0.000 0.311 118 T C 0.225 174.851 174.700 -0.122 0.000 1.063 118 T CA 0.535 62.545 62.100 -0.149 0.000 1.139 118 T CB 0.261 68.986 68.868 -0.238 0.000 0.994 118 T HN 0.462 nan 8.240 nan 0.000 0.547 119 M N 3.591 123.133 119.600 -0.097 0.000 2.535 119 M HA 0.403 4.883 4.480 -0.001 0.000 0.314 119 M C -0.589 175.654 176.300 -0.095 0.000 1.153 119 M CA -0.834 54.389 55.300 -0.128 0.000 0.924 119 M CB 2.242 34.702 32.600 -0.233 0.000 1.710 119 M HN 0.541 nan 8.290 nan 0.000 0.451 120 Q N 1.016 120.761 119.800 -0.091 0.000 3.311 120 Q HA 0.422 4.762 4.340 -0.001 0.000 0.254 120 Q C -1.120 174.842 176.000 -0.065 0.000 0.716 120 Q CA -0.126 55.635 55.803 -0.070 0.000 0.965 120 Q CB 0.769 29.464 28.738 -0.071 0.000 1.538 120 Q HN 0.950 nan 8.270 nan 0.000 0.372 121 G N -0.699 108.061 108.800 -0.067 0.000 3.234 121 G HA2 0.551 4.510 3.960 -0.001 0.000 0.159 121 G HA3 0.551 4.510 3.960 -0.001 0.000 0.159 121 G C 0.370 175.241 174.900 -0.048 0.000 1.175 121 G CA 0.217 45.282 45.100 -0.058 0.000 0.900 121 G HN 0.246 nan 8.290 nan 0.000 0.621 122 K N -0.893 119.479 120.400 -0.045 0.000 2.098 122 K HA 0.295 4.614 4.320 -0.001 0.000 0.203 122 K C 2.559 179.136 176.600 -0.038 0.000 1.051 122 K CA 2.001 58.266 56.287 -0.036 0.000 0.957 122 K CB -1.267 31.214 32.500 -0.032 0.000 0.738 122 K HN 0.773 nan 8.250 nan 0.000 0.447 123 K N 1.253 121.624 120.400 -0.049 0.000 1.975 123 K HA 0.030 4.350 4.320 -0.001 0.000 0.210 123 K C 1.059 177.626 176.600 -0.054 0.000 1.041 123 K CA 1.275 57.531 56.287 -0.052 0.000 0.942 123 K CB -0.154 32.306 32.500 -0.067 0.000 0.729 123 K HN 0.552 nan 8.250 nan 0.000 0.439 124 E N 0.669 120.820 120.200 -0.082 0.000 2.195 124 E HA 0.440 4.790 4.350 -0.001 0.000 0.271 124 E C -1.195 175.377 176.600 -0.047 0.000 0.923 124 E CA -0.693 55.664 56.400 -0.072 0.000 0.790 124 E CB 1.785 31.378 29.700 -0.178 0.000 1.155 124 E HN 0.419 nan 8.360 nan 0.000 0.402 125 Q N 1.417 121.216 119.800 -0.002 0.000 2.464 125 Q HA 0.262 4.602 4.340 -0.001 0.000 0.256 125 Q C -0.442 175.580 176.000 0.038 0.000 1.020 125 Q CA -0.269 55.534 55.803 -0.001 0.000 0.716 125 Q CB 1.375 30.108 28.738 -0.009 0.000 1.230 125 Q HN 0.249 nan 8.270 nan 0.000 0.494 126 D N 1.340 121.762 120.400 0.037 0.000 2.277 126 D HA -0.003 4.637 4.640 -0.001 0.000 0.208 126 D C 0.582 176.912 176.300 0.051 0.000 0.962 126 D CA 0.592 54.632 54.000 0.065 0.000 0.865 126 D CB 0.210 40.961 40.800 -0.081 0.000 0.939 126 D HN 0.641 nan 8.370 nan 0.000 0.510 127 G N -0.477 108.319 108.800 -0.006 0.000 2.340 127 G HA2 0.448 4.407 3.960 -0.001 0.000 0.245 127 G HA3 0.448 4.407 3.960 -0.001 0.000 0.245 127 G C 0.416 175.321 174.900 0.007 0.000 1.294 127 G CA 0.481 45.585 45.100 0.006 0.000 0.896 127 G HN 0.321 nan 8.290 nan 0.000 0.522 128 G N 0.845 109.659 108.800 0.023 0.000 2.325 128 G HA2 0.406 4.365 3.960 -0.001 0.000 0.295 128 G HA3 0.406 4.365 3.960 -0.001 0.000 0.295 128 G C -1.602 173.258 174.900 -0.068 0.000 1.274 128 G CA -0.748 44.294 45.100 -0.096 0.000 0.857 128 G HN 0.650 nan 8.290 nan 0.000 0.499 129 E N -0.419 119.711 120.200 -0.117 0.000 2.156 129 E HA 0.696 5.045 4.350 -0.001 0.000 0.279 129 E C -1.532 175.045 176.600 -0.038 0.000 0.965 129 E CA -0.274 56.181 56.400 0.092 0.000 0.789 129 E CB 0.959 30.813 29.700 0.257 0.000 1.098 129 E HN 0.364 nan 8.360 nan 0.000 0.397 130 Y N 2.628 123.084 120.300 0.260 0.000 2.536 130 Y HA 0.690 5.240 4.550 -0.001 0.000 0.347 130 Y C -0.737 175.412 175.900 0.415 0.000 1.000 130 Y CA -0.705 57.531 58.100 0.228 0.000 1.051 130 Y CB 1.463 40.070 38.460 0.245 0.000 1.259 130 Y HN 0.605 nan 8.280 nan 0.000 0.468 131 W N 0.680 122.215 121.300 0.392 0.000 3.161 131 W HA 0.624 5.283 4.660 -0.001 0.000 0.314 131 W C -2.093 174.361 176.519 -0.108 0.000 1.245 131 W CA -1.804 55.603 57.345 0.103 0.000 1.191 131 W CB -0.204 29.142 29.460 -0.189 0.000 1.392 131 W HN 0.772 nan 8.180 nan 0.000 0.568 132 c N 0.503 118.933 118.600 -0.283 0.000 2.505 132 c HA 0.960 5.530 4.570 -0.001 0.000 0.358 132 c C -0.425 173.621 174.090 -0.073 0.000 1.226 132 c CA -1.058 54.896 56.329 -0.625 0.000 1.900 132 c CB 1.037 42.748 42.510 -1.330 0.000 2.306 132 c HN 0.783 nan 8.230 nan 0.000 0.512 133 V N 1.319 121.191 119.914 -0.070 0.000 2.532 133 V HA 0.665 4.785 4.120 -0.001 0.000 0.294 133 V C 0.249 176.336 176.094 -0.011 0.000 1.036 133 V CA -0.204 62.129 62.300 0.055 0.000 0.876 133 V CB 0.964 32.914 31.823 0.211 0.000 1.012 133 V HN 1.377 nan 8.190 nan 0.000 0.432 134 A N 5.101 127.903 122.820 -0.030 0.000 2.289 134 A HA 0.813 5.133 4.320 -0.001 0.000 0.298 134 A C -0.110 177.471 177.584 -0.005 0.000 1.208 134 A CA -0.410 51.609 52.037 -0.030 0.000 0.845 134 A CB 0.518 19.493 19.000 -0.043 0.000 1.125 134 A HN 0.794 nan 8.150 nan 0.000 0.517 135 K N 2.351 122.752 120.400 0.003 0.000 2.427 135 K HA 0.469 4.789 4.320 -0.001 0.000 0.252 135 K C -0.993 175.611 176.600 0.006 0.000 0.931 135 K CA -0.889 55.402 56.287 0.007 0.000 0.793 135 K CB 2.170 34.682 32.500 0.019 0.000 1.211 135 K HN 0.903 nan 8.250 nan 0.000 0.426 136 N N 0.246 118.945 118.700 -0.001 0.000 3.157 136 N HA 0.210 4.950 4.740 -0.001 0.000 0.291 136 N C 0.101 175.599 175.510 -0.020 0.000 1.515 136 N CA -1.130 51.922 53.050 0.004 0.000 0.807 136 N CB 0.570 39.067 38.487 0.017 0.000 1.672 136 N HN 0.500 nan 8.380 nan 0.000 0.592 137 R N -0.970 119.513 120.500 -0.027 0.000 2.339 137 R HA 0.107 4.447 4.340 -0.001 0.000 0.199 137 R C 0.641 176.830 176.300 -0.185 0.000 1.018 137 R CA 1.020 57.071 56.100 -0.082 0.000 1.036 137 R CB -0.756 29.509 30.300 -0.057 0.000 0.899 137 R HN 0.352 nan 8.270 nan 0.000 0.473 138 V N -2.828 116.972 119.914 -0.190 0.000 2.982 138 V HA 0.644 4.764 4.120 -0.001 0.000 0.368 138 V C 0.398 176.422 176.094 -0.116 0.000 1.350 138 V CA -0.083 62.077 62.300 -0.232 0.000 1.251 138 V CB -0.157 31.493 31.823 -0.288 0.000 1.284 138 V HN 0.523 nan 8.190 nan 0.000 0.533 139 G N 0.773 109.525 108.800 -0.081 0.000 2.343 139 G HA2 0.224 4.184 3.960 -0.001 0.000 0.562 139 G HA3 0.224 4.184 3.960 -0.001 0.000 0.562 139 G C -0.993 173.891 174.900 -0.028 0.000 1.269 139 G CA -0.172 44.900 45.100 -0.048 0.000 1.011 139 G HN 1.215 nan 8.290 nan 0.000 0.498 140 Q N -1.276 118.513 119.800 -0.018 0.000 2.615 140 Q HA 0.866 5.205 4.340 -0.001 0.000 0.298 140 Q C -0.689 175.307 176.000 -0.005 0.000 1.023 140 Q CA -0.611 55.188 55.803 -0.007 0.000 0.768 140 Q CB 2.128 30.867 28.738 0.002 0.000 1.500 140 Q HN 2.397 nan 8.270 nan 0.000 0.441 141 A N 0.718 123.538 122.820 -0.001 0.000 2.488 141 A HA 0.666 4.986 4.320 -0.001 0.000 0.298 141 A C -1.418 176.173 177.584 0.011 0.000 1.044 141 A CA -0.600 51.438 52.037 0.000 0.000 0.693 141 A CB 2.123 21.117 19.000 -0.011 0.000 1.272 141 A HN 0.435 nan 8.150 nan 0.000 0.402 142 V N 1.998 121.929 119.914 0.027 0.000 2.581 142 V HA 0.646 4.766 4.120 -0.001 0.000 0.303 142 V C 0.642 176.796 176.094 0.100 0.000 1.041 142 V CA -0.226 62.110 62.300 0.060 0.000 0.907 142 V CB 1.981 33.818 31.823 0.024 0.000 0.994 142 V HN 1.161 nan 8.190 nan 0.000 0.442 143 S N 3.678 119.466 115.700 0.146 0.000 2.610 143 S HA 0.757 5.226 4.470 -0.001 0.000 0.273 143 S C 0.399 175.236 174.600 0.397 0.000 1.274 143 S CA -0.343 58.023 58.200 0.277 0.000 1.023 143 S CB 1.122 64.412 63.200 0.151 0.000 0.962 143 S HN 1.175 nan 8.310 nan 0.000 0.523 144 R N 0.904 121.723 120.500 0.531 0.000 2.811 144 R HA 0.233 4.573 4.340 -0.001 0.000 0.265 144 R C -0.071 176.465 176.300 0.393 0.000 1.026 144 R CA 0.304 56.536 56.100 0.221 0.000 1.142 144 R CB -1.064 29.189 30.300 -0.079 0.000 1.027 144 R HN 0.885 nan 8.270 nan 0.000 0.465 145 H N -0.650 118.475 119.070 0.091 0.000 2.615 145 H HA 0.626 5.181 4.556 -0.001 0.000 0.363 145 H C 0.174 175.648 175.328 0.244 0.000 1.148 145 H CA 0.272 56.454 56.048 0.224 0.000 1.401 145 H CB 1.498 31.328 29.762 0.113 0.000 1.461 145 H HN 0.996 nan 8.280 nan 0.000 0.588 146 A N 1.147 124.224 122.820 0.427 0.000 2.454 146 A HA 0.629 4.948 4.320 -0.001 0.000 0.302 146 A C -0.702 177.077 177.584 0.327 0.000 1.079 146 A CA -0.582 51.651 52.037 0.328 0.000 0.731 146 A CB 1.136 20.333 19.000 0.328 0.000 1.299 146 A HN 0.719 nan 8.150 nan 0.000 0.413 147 S N 0.856 116.697 115.700 0.235 0.000 2.478 147 S HA 0.647 5.117 4.470 -0.001 0.000 0.312 147 S C -0.902 173.795 174.600 0.162 0.000 1.094 147 S CA -0.558 57.766 58.200 0.206 0.000 1.081 147 S CB 1.146 64.431 63.200 0.142 0.000 1.007 147 S HN 1.261 nan 8.310 nan 0.000 0.475 148 L N 2.784 124.123 121.223 0.193 0.000 2.296 148 L HA 0.594 4.933 4.340 -0.001 0.000 0.286 148 L C -0.706 176.183 176.870 0.032 0.000 1.023 148 L CA 0.016 54.902 54.840 0.077 0.000 0.812 148 L CB 1.388 43.468 42.059 0.035 0.000 1.223 148 L HN 0.877 nan 8.230 nan 0.000 0.421 149 Q N 5.328 125.116 119.800 -0.020 0.000 2.356 149 Q HA 0.582 4.921 4.340 -0.001 0.000 0.270 149 Q C -1.335 174.626 176.000 -0.064 0.000 1.058 149 Q CA -0.706 55.079 55.803 -0.030 0.000 0.802 149 Q CB 2.755 31.486 28.738 -0.011 0.000 1.303 149 Q HN 0.474 nan 8.270 nan 0.000 0.444 150 I N 2.092 122.621 120.570 -0.070 0.000 2.328 150 I HA 0.447 4.617 4.170 -0.001 0.000 0.287 150 I C 0.197 176.276 176.117 -0.064 0.000 1.012 150 I CA -0.630 60.619 61.300 -0.084 0.000 1.195 150 I CB 0.600 38.538 38.000 -0.104 0.000 1.350 150 I HN 0.643 nan 8.210 nan 0.000 0.464 151 A N 6.853 129.638 122.820 -0.059 0.000 2.407 151 A HA 0.657 4.976 4.320 -0.001 0.000 0.248 151 A C 0.063 177.613 177.584 -0.057 0.000 1.082 151 A CA -0.213 51.793 52.037 -0.051 0.000 0.785 151 A CB 0.768 19.741 19.000 -0.045 0.000 1.020 151 A HN 0.846 nan 8.150 nan 0.000 0.489 152 V N -0.207 119.673 119.914 -0.057 0.000 3.120 152 V HA 0.807 4.927 4.120 -0.001 0.000 0.303 152 V C -1.362 174.690 176.094 -0.070 0.000 1.238 152 V CA -0.813 61.450 62.300 -0.062 0.000 1.008 152 V CB 1.719 33.505 31.823 -0.063 0.000 1.064 152 V HN 1.351 nan 8.190 nan 0.000 0.434 153 L N 3.049 124.225 121.223 -0.079 0.000 2.595 153 L HA 0.593 4.932 4.340 -0.001 0.000 0.259 153 L C 0.045 176.846 176.870 -0.115 0.000 1.033 153 L CA -0.174 54.606 54.840 -0.100 0.000 0.901 153 L CB 1.272 43.272 42.059 -0.099 0.000 1.151 153 L HN 0.890 nan 8.230 nan 0.000 0.453 154 R N 1.830 122.257 120.500 -0.121 0.000 2.756 154 R HA 0.204 4.544 4.340 -0.001 0.000 0.264 154 R C -0.325 175.874 176.300 -0.169 0.000 1.026 154 R CA 0.565 56.592 56.100 -0.123 0.000 1.121 154 R CB 0.408 30.641 30.300 -0.112 0.000 0.999 154 R HN 0.604 nan 8.270 nan 0.000 0.449 155 D N 0.569 120.887 120.400 -0.136 0.000 2.736 155 D HA 0.176 4.816 4.640 -0.001 0.000 0.293 155 D C -0.869 175.362 176.300 -0.114 0.000 1.241 155 D CA -0.211 53.699 54.000 -0.149 0.000 0.965 155 D CB 0.511 41.261 40.800 -0.084 0.000 0.992 155 D HN 0.680 nan 8.370 nan 0.000 0.510 156 D N 1.362 121.662 120.400 -0.168 0.000 2.474 156 D HA 0.293 4.932 4.640 -0.001 0.000 0.234 156 D C -0.555 175.707 176.300 -0.064 0.000 1.323 156 D CA -0.780 53.186 54.000 -0.057 0.000 0.915 156 D CB -0.531 40.250 40.800 -0.032 0.000 1.487 156 D HN 0.058 nan 8.370 nan 0.000 0.524 157 F N 0.121 120.048 119.950 -0.040 0.000 2.626 157 F HA 0.377 4.904 4.527 -0.001 0.000 0.354 157 F C 2.601 178.385 175.800 -0.027 0.000 1.168 157 F CA 1.235 59.209 58.000 -0.042 0.000 1.368 157 F CB 0.802 39.770 39.000 -0.053 0.000 1.092 157 F HN 0.575 nan 8.300 nan 0.000 0.612 158 R N 1.073 121.675 120.500 0.170 0.000 2.193 158 R HA 0.394 4.733 4.340 -0.001 0.000 0.213 158 R C -0.075 176.286 176.300 0.102 0.000 1.055 158 R CA 1.348 57.505 56.100 0.096 0.000 0.995 158 R CB -0.781 29.557 30.300 0.063 0.000 0.893 158 R HN 0.426 nan 8.270 nan 0.000 0.459 159 V N -0.554 119.440 119.914 0.134 0.000 3.023 159 V HA 0.385 4.504 4.120 -0.001 0.000 0.294 159 V C -1.707 174.404 176.094 0.028 0.000 1.324 159 V CA -1.117 61.230 62.300 0.078 0.000 0.979 159 V CB 2.207 34.070 31.823 0.067 0.000 1.093 159 V HN 0.516 nan 8.190 nan 0.000 0.434 160 E N 4.508 124.691 120.200 -0.028 0.000 2.248 160 E HA 0.597 4.947 4.350 -0.001 0.000 0.267 160 E C -2.715 173.857 176.600 -0.046 0.000 0.877 160 E CA -2.129 54.182 56.400 -0.148 0.000 0.759 160 E CB 2.945 32.534 29.700 -0.185 0.000 1.182 160 E HN 0.527 nan 8.360 nan 0.000 0.418 161 P HA 0.110 nan 4.420 nan 0.000 0.268 161 P C -1.313 176.031 177.300 0.073 0.000 1.204 161 P CA 0.005 63.169 63.100 0.108 0.000 0.768 161 P CB 0.712 32.585 31.700 0.288 0.000 0.842 162 K N 2.519 122.962 120.400 0.071 0.000 2.345 162 K HA 0.268 4.588 4.320 -0.001 0.000 0.255 162 K C -0.118 176.521 176.600 0.065 0.000 0.934 162 K CA -0.745 55.576 56.287 0.058 0.000 0.801 162 K CB 0.388 32.910 32.500 0.038 0.000 1.137 162 K HN 0.480 nan 8.250 nan 0.000 0.424 163 D N 2.151 122.593 120.400 0.069 0.000 2.973 163 D HA -0.037 4.602 4.640 -0.001 0.000 0.214 163 D C -0.314 176.015 176.300 0.048 0.000 1.079 163 D CA 1.337 55.376 54.000 0.065 0.000 0.797 163 D CB 0.393 41.222 40.800 0.049 0.000 1.168 163 D HN 0.517 nan 8.370 nan 0.000 0.515 164 T N 2.815 117.398 114.554 0.050 0.000 2.971 164 T HA 0.339 4.689 4.350 -0.001 0.000 0.304 164 T C 0.116 174.832 174.700 0.026 0.000 1.038 164 T CA -0.819 61.297 62.100 0.028 0.000 1.007 164 T CB 2.269 71.145 68.868 0.012 0.000 1.055 164 T HN 0.300 nan 8.240 nan 0.000 0.451 165 R N 2.384 122.893 120.500 0.016 0.000 2.346 165 R HA 0.792 5.132 4.340 -0.001 0.000 0.311 165 R C -1.263 175.039 176.300 0.004 0.000 0.983 165 R CA -0.490 55.617 56.100 0.012 0.000 0.880 165 R CB 1.070 31.376 30.300 0.010 0.000 1.100 165 R HN 0.461 nan 8.270 nan 0.000 0.453 166 V N 3.122 123.037 119.914 0.002 0.000 2.914 166 V HA 0.702 4.821 4.120 -0.001 0.000 0.314 166 V C -0.886 175.205 176.094 -0.005 0.000 1.084 166 V CA -0.689 61.607 62.300 -0.006 0.000 0.963 166 V CB 2.057 33.870 31.823 -0.016 0.000 1.025 166 V HN 0.987 nan 8.190 nan 0.000 0.432 167 A N 4.469 127.284 122.820 -0.008 0.000 2.347 167 A HA 0.686 5.005 4.320 -0.001 0.000 0.287 167 A C 0.585 178.164 177.584 -0.008 0.000 1.199 167 A CA 0.318 52.351 52.037 -0.007 0.000 0.851 167 A CB -0.001 18.994 19.000 -0.007 0.000 1.118 167 A HN 1.603 nan 8.150 nan 0.000 0.525 168 K N 1.387 121.784 120.400 -0.005 0.000 2.606 168 K HA 0.335 4.655 4.320 -0.001 0.000 0.279 168 K C 1.755 178.350 176.600 -0.008 0.000 0.961 168 K CA 0.958 57.242 56.287 -0.005 0.000 1.002 168 K CB -0.803 31.695 32.500 -0.003 0.000 0.871 168 K HN 2.580 nan 8.250 nan 0.000 0.508 169 G N -0.581 108.214 108.800 -0.008 0.000 2.300 169 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.267 169 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.267 169 G C 0.360 175.252 174.900 -0.014 0.000 0.980 169 G CA 0.849 45.943 45.100 -0.010 0.000 0.635 169 G HN 0.894 nan 8.290 nan 0.000 0.552 170 E N 0.361 120.552 120.200 -0.016 0.000 2.248 170 E HA 0.490 4.840 4.350 -0.001 0.000 0.272 170 E C 0.416 176.999 176.600 -0.029 0.000 1.008 170 E CA -0.136 56.252 56.400 -0.020 0.000 0.856 170 E CB 1.204 30.894 29.700 -0.017 0.000 1.120 170 E HN 0.084 nan 8.360 nan 0.000 0.397 171 T N 0.762 115.296 114.554 -0.033 0.000 2.940 171 T HA 0.388 4.738 4.350 -0.001 0.000 0.309 171 T C -0.681 173.986 174.700 -0.055 0.000 1.056 171 T CA -0.126 61.947 62.100 -0.046 0.000 1.137 171 T CB 0.063 68.906 68.868 -0.041 0.000 0.976 171 T HN 0.414 nan 8.240 nan 0.000 0.547 172 A N 4.537 127.309 122.820 -0.081 0.000 2.393 172 A HA 0.730 5.049 4.320 -0.001 0.000 0.306 172 A C -1.290 176.214 177.584 -0.134 0.000 1.050 172 A CA -0.753 51.225 52.037 -0.098 0.000 0.724 172 A CB 1.512 20.445 19.000 -0.111 0.000 1.248 172 A HN 0.762 nan 8.150 nan 0.000 0.424 173 L N 3.581 124.733 121.223 -0.117 0.000 2.377 173 L HA 0.526 4.866 4.340 -0.001 0.000 0.270 173 L C -1.293 175.500 176.870 -0.128 0.000 0.991 173 L CA -0.449 54.314 54.840 -0.128 0.000 0.851 173 L CB 1.196 43.212 42.059 -0.072 0.000 1.218 173 L HN 0.565 nan 8.230 nan 0.000 0.420 174 L N 3.728 124.816 121.223 -0.224 0.000 2.395 174 L HA 0.436 4.776 4.340 -0.001 0.000 0.269 174 L C 0.379 177.261 176.870 0.019 0.000 1.133 174 L CA 0.040 54.780 54.840 -0.167 0.000 0.812 174 L CB 0.975 42.744 42.059 -0.482 0.000 1.125 174 L HN 0.617 nan 8.230 nan 0.000 0.452 175 E N 1.381 121.671 120.200 0.150 0.000 2.151 175 E HA 0.366 4.716 4.350 -0.001 0.000 0.275 175 E C -1.171 175.570 176.600 0.235 0.000 0.936 175 E CA -0.339 56.167 56.400 0.177 0.000 0.777 175 E CB 2.149 31.904 29.700 0.090 0.000 1.108 175 E HN 0.528 nan 8.360 nan 0.000 0.401 176 c N 2.752 121.491 118.600 0.232 0.000 2.599 176 c HA 0.638 5.208 4.570 -0.001 0.000 0.354 176 c C -0.109 174.047 174.090 0.110 0.000 1.092 176 c CA -0.270 56.114 56.329 0.092 0.000 1.280 176 c CB 0.058 42.536 42.510 -0.053 0.000 1.829 176 c HN 0.859 nan 8.230 nan 0.000 0.454 177 G N 7.285 116.165 108.800 0.132 0.000 2.788 177 G HA2 0.553 4.512 3.960 -0.001 0.000 0.327 177 G HA3 0.553 4.512 3.960 -0.001 0.000 0.327 177 G C -2.602 172.453 174.900 0.258 0.000 1.249 177 G CA -0.879 44.312 45.100 0.151 0.000 1.063 177 G HN 0.667 nan 8.290 nan 0.000 0.497 178 P HA 0.126 nan 4.420 nan 0.000 0.267 178 P C -2.515 174.717 177.300 -0.114 0.000 1.200 178 P CA -0.899 62.251 63.100 0.083 0.000 0.772 178 P CB 1.147 32.855 31.700 0.012 0.000 0.855 179 P HA 0.122 nan 4.420 nan 0.000 0.275 179 P C 0.118 177.304 177.300 -0.189 0.000 1.228 179 P CA 0.002 62.921 63.100 -0.302 0.000 0.786 179 P CB 0.218 31.635 31.700 -0.472 0.000 0.927 180 K N 1.020 121.347 120.400 -0.122 0.000 2.397 180 K HA 0.500 4.820 4.320 -0.001 0.000 0.265 180 K C 0.710 177.250 176.600 -0.099 0.000 0.982 180 K CA 0.562 56.797 56.287 -0.088 0.000 0.931 180 K CB -0.505 31.957 32.500 -0.063 0.000 0.943 180 K HN 0.936 nan 8.250 nan 0.000 0.501 181 G N -0.935 107.819 108.800 -0.078 0.000 2.489 181 G HA2 0.511 4.471 3.960 -0.001 0.000 0.291 181 G HA3 0.511 4.471 3.960 -0.001 0.000 0.291 181 G C -2.027 172.839 174.900 -0.057 0.000 1.487 181 G CA -0.184 44.870 45.100 -0.076 0.000 0.795 181 G HN 1.178 nan 8.290 nan 0.000 0.513 182 I N 0.765 121.304 120.570 -0.053 0.000 2.649 182 I HA 0.546 4.715 4.170 -0.001 0.000 0.289 182 I C -2.536 173.558 176.117 -0.040 0.000 1.222 182 I CA -2.112 59.163 61.300 -0.041 0.000 1.046 182 I CB 2.574 40.552 38.000 -0.037 0.000 1.272 182 I HN 0.302 nan 8.210 nan 0.000 0.425 183 P HA 0.000 nan 4.420 nan 0.000 0.267 183 P C -0.746 176.535 177.300 -0.032 0.000 1.195 183 P CA -0.034 63.050 63.100 -0.027 0.000 0.773 183 P CB 0.395 32.082 31.700 -0.022 0.000 0.837 184 E N 3.302 123.486 120.200 -0.026 0.000 2.585 184 E HA -0.028 4.321 4.350 -0.001 0.000 0.252 184 E C -1.710 174.871 176.600 -0.031 0.000 0.981 184 E CA -0.725 55.658 56.400 -0.028 0.000 0.943 184 E CB -0.275 29.414 29.700 -0.018 0.000 0.923 184 E HN 0.338 nan 8.360 nan 0.000 0.486 185 P HA 0.068 nan 4.420 nan 0.000 0.274 185 P C -0.503 176.777 177.300 -0.033 0.000 1.256 185 P CA -0.270 62.801 63.100 -0.048 0.000 0.795 185 P CB 0.616 32.270 31.700 -0.076 0.000 1.038 186 T N -1.589 112.947 114.554 -0.030 0.000 2.841 186 T HA 0.573 4.923 4.350 -0.001 0.000 0.283 186 T C -0.480 174.208 174.700 -0.021 0.000 1.000 186 T CA -0.842 61.248 62.100 -0.016 0.000 0.977 186 T CB 1.151 70.014 68.868 -0.008 0.000 0.979 186 T HN 0.238 nan 8.240 nan 0.000 0.446 187 L N 3.622 124.838 121.223 -0.012 0.000 2.322 187 L HA 0.828 5.168 4.340 -0.001 0.000 0.279 187 L C -0.624 176.233 176.870 -0.022 0.000 1.036 187 L CA -0.947 53.870 54.840 -0.039 0.000 0.807 187 L CB 1.073 43.107 42.059 -0.041 0.000 1.226 187 L HN 0.879 nan 8.230 nan 0.000 0.433 188 I N -0.368 120.157 120.570 -0.076 0.000 2.802 188 I HA 0.529 4.699 4.170 -0.001 0.000 0.298 188 I C -1.792 174.292 176.117 -0.055 0.000 1.176 188 I CA -0.677 60.629 61.300 0.010 0.000 1.025 188 I CB 1.909 39.925 38.000 0.027 0.000 1.243 188 I HN 0.575 nan 8.210 nan 0.000 0.424 189 W N 5.016 126.346 121.300 0.050 0.000 2.570 189 W HA 0.756 5.416 4.660 -0.001 0.000 0.337 189 W C -0.543 176.036 176.519 0.099 0.000 1.067 189 W CA -0.466 56.925 57.345 0.075 0.000 1.229 189 W CB 1.748 31.264 29.460 0.093 0.000 1.355 189 W HN 0.265 nan 8.180 nan 0.000 0.555 190 I N 2.698 123.508 120.570 0.401 0.000 2.509 190 I HA 0.340 4.510 4.170 -0.001 0.000 0.293 190 I C -0.418 175.907 176.117 0.347 0.000 1.020 190 I CA -1.336 60.135 61.300 0.285 0.000 1.088 190 I CB 2.048 40.137 38.000 0.148 0.000 1.267 190 I HN 0.223 nan 8.210 nan 0.000 0.430 191 K N 5.371 125.890 120.400 0.198 0.000 2.376 191 K HA 0.209 4.529 4.320 -0.001 0.000 0.257 191 K C -0.837 175.750 176.600 -0.022 0.000 0.939 191 K CA -0.496 55.773 56.287 -0.030 0.000 0.809 191 K CB 1.080 33.514 32.500 -0.110 0.000 1.121 191 K HN 0.574 nan 8.250 nan 0.000 0.425 192 D N 3.828 124.160 120.400 -0.114 0.000 2.859 192 D HA -0.244 4.395 4.640 -0.001 0.000 0.215 192 D C 0.783 177.068 176.300 -0.024 0.000 1.253 192 D CA 1.760 55.676 54.000 -0.140 0.000 0.673 192 D CB -0.766 39.934 40.800 -0.167 0.000 0.941 192 D HN 1.082 nan 8.370 nan 0.000 0.394 193 G N -1.667 107.184 108.800 0.086 0.000 2.498 193 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.229 193 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.229 193 G C 0.463 175.417 174.900 0.090 0.000 1.156 193 G CA 0.616 45.774 45.100 0.097 0.000 0.680 193 G HN 1.133 nan 8.290 nan 0.000 0.512 194 V N -0.488 119.468 119.914 0.070 0.000 2.713 194 V HA 0.815 4.934 4.120 -0.001 0.000 0.307 194 V C -2.067 174.082 176.094 0.092 0.000 1.052 194 V CA -2.158 60.183 62.300 0.068 0.000 0.967 194 V CB 1.759 33.611 31.823 0.049 0.000 1.019 194 V HN 0.323 nan 8.190 nan 0.000 0.459 195 P HA 0.060 nan 4.420 nan 0.000 0.271 195 P C 0.885 178.256 177.300 0.120 0.000 1.216 195 P CA -0.214 62.950 63.100 0.107 0.000 0.771 195 P CB 1.231 32.977 31.700 0.077 0.000 0.864 196 L N 3.289 124.614 121.223 0.170 0.000 1.978 196 L HA -0.220 4.119 4.340 -0.001 0.000 0.218 196 L C 1.622 178.557 176.870 0.108 0.000 1.075 196 L CA 2.388 57.329 54.840 0.167 0.000 0.767 196 L CB -1.507 40.688 42.059 0.225 0.000 0.890 196 L HN 0.350 nan 8.230 nan 0.000 0.434 197 D N 0.015 120.473 120.400 0.098 0.000 2.172 197 D HA -0.216 4.423 4.640 -0.001 0.000 0.196 197 D C 1.674 178.000 176.300 0.045 0.000 0.999 197 D CA 1.430 55.468 54.000 0.062 0.000 0.856 197 D CB -0.206 40.627 40.800 0.056 0.000 0.934 197 D HN 0.404 nan 8.370 nan 0.000 0.453 198 D N -0.765 119.666 120.400 0.051 0.000 2.350 198 D HA -0.030 4.610 4.640 -0.001 0.000 0.216 198 D C 1.968 178.289 176.300 0.035 0.000 0.968 198 D CA 0.272 54.295 54.000 0.038 0.000 0.894 198 D CB 0.089 40.914 40.800 0.041 0.000 0.909 198 D HN 0.287 nan 8.370 nan 0.000 0.520 199 L N -0.084 121.166 121.223 0.044 0.000 2.262 199 L HA 0.063 4.403 4.340 -0.001 0.000 0.197 199 L C 2.142 179.027 176.870 0.025 0.000 1.073 199 L CA 0.225 55.090 54.840 0.041 0.000 0.800 199 L CB -0.255 41.838 42.059 0.057 0.000 0.987 199 L HN -0.142 nan 8.230 nan 0.000 0.470 200 K N 1.142 121.556 120.400 0.024 0.000 2.189 200 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 200 K C 2.112 178.691 176.600 -0.035 0.000 1.046 200 K CA 1.585 57.872 56.287 -0.001 0.000 0.928 200 K CB -0.457 32.046 32.500 0.005 0.000 0.720 200 K HN 0.315 nan 8.250 nan 0.000 0.458 201 A N 1.506 124.312 122.820 -0.023 0.000 1.917 201 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 201 A C 2.097 179.632 177.584 -0.082 0.000 1.182 201 A CA 1.742 53.752 52.037 -0.045 0.000 0.633 201 A CB -0.272 18.719 19.000 -0.016 0.000 0.819 201 A HN 0.181 nan 8.150 nan 0.000 0.448 202 M N -0.380 119.196 119.600 -0.040 0.000 2.509 202 M HA 0.117 4.597 4.480 -0.001 0.000 0.250 202 M C 1.100 177.397 176.300 -0.005 0.000 1.132 202 M CA 0.351 55.643 55.300 -0.014 0.000 1.080 202 M CB -0.779 31.855 32.600 0.057 0.000 1.408 202 M HN 0.408 nan 8.290 nan 0.000 0.484 203 S N 0.676 116.355 115.700 -0.034 0.000 2.565 203 S HA 0.431 4.901 4.470 -0.001 0.000 0.276 203 S C -0.452 174.081 174.600 -0.113 0.000 1.326 203 S CA -0.411 57.807 58.200 0.031 0.000 1.045 203 S CB 0.657 63.877 63.200 0.032 0.000 0.918 203 S HN 0.093 nan 8.310 nan 0.000 0.505 204 F N 2.057 122.012 119.950 0.008 0.000 2.518 204 F HA 0.777 5.304 4.527 -0.000 0.000 0.338 204 F C 1.263 177.066 175.800 0.005 0.000 1.065 204 F CA 0.368 58.372 58.000 0.006 0.000 1.012 204 F CB 0.820 39.823 39.000 0.005 0.000 1.297 204 F HN 1.062 nan 8.300 nan 0.000 0.489 205 G N -0.035 108.870 108.800 0.175 0.000 2.787 205 G HA2 0.260 4.220 3.960 -0.001 0.000 0.685 205 G HA3 0.260 4.220 3.960 -0.001 0.000 0.685 205 G C -0.523 174.403 174.900 0.044 0.000 1.437 205 G CA -0.910 44.247 45.100 0.095 0.000 0.872 205 G HN 1.376 nan 8.290 nan 0.000 0.566 206 A N 0.528 123.366 122.820 0.030 0.000 2.550 206 A HA 0.418 4.738 4.320 -0.001 0.000 0.273 206 A C 1.820 179.405 177.584 0.001 0.000 1.017 206 A CA 1.618 53.662 52.037 0.012 0.000 0.910 206 A CB -0.396 18.609 19.000 0.008 0.000 0.891 206 A HN 2.300 nan 8.150 nan 0.000 0.507 207 S N 2.663 118.359 115.700 -0.006 0.000 2.414 207 S HA -0.015 4.455 4.470 -0.001 0.000 0.227 207 S C 2.175 176.767 174.600 -0.014 0.000 1.022 207 S CA 0.999 59.191 58.200 -0.012 0.000 0.958 207 S CB -0.608 62.582 63.200 -0.017 0.000 0.797 207 S HN 1.365 nan 8.310 nan 0.000 0.493 208 S N 1.831 117.524 115.700 -0.012 0.000 2.493 208 S HA -0.047 4.423 4.470 -0.001 0.000 0.243 208 S C 1.688 176.274 174.600 -0.023 0.000 0.991 208 S CA 1.126 59.317 58.200 -0.015 0.000 0.957 208 S CB -0.499 62.695 63.200 -0.011 0.000 0.756 208 S HN 0.540 nan 8.310 nan 0.000 0.521 209 R N 0.319 120.805 120.500 -0.023 0.000 1.966 209 R HA 0.120 4.460 4.340 -0.001 0.000 0.170 209 R C 0.071 176.338 176.300 -0.054 0.000 1.036 209 R CA 0.791 56.871 56.100 -0.034 0.000 1.316 209 R CB -0.571 29.714 30.300 -0.025 0.000 0.696 209 R HN 0.187 nan 8.270 nan 0.000 0.572 210 V N 3.267 123.144 119.914 -0.061 0.000 2.442 210 V HA -0.001 4.119 4.120 -0.001 0.000 0.272 210 V C -0.039 176.003 176.094 -0.085 0.000 0.989 210 V CA 0.746 62.987 62.300 -0.098 0.000 1.123 210 V CB -0.979 30.795 31.823 -0.082 0.000 1.008 210 V HN 0.485 nan 8.190 nan 0.000 0.469 211 R N 4.492 124.930 120.500 -0.103 0.000 2.651 211 R HA 0.717 5.057 4.340 -0.001 0.000 0.278 211 R C -1.159 175.097 176.300 -0.074 0.000 1.010 211 R CA -1.041 55.020 56.100 -0.066 0.000 0.896 211 R CB 1.726 32.003 30.300 -0.039 0.000 1.211 211 R HN 0.385 nan 8.270 nan 0.000 0.456 212 I N 2.032 122.595 120.570 -0.012 0.000 2.662 212 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 212 I C -0.072 176.071 176.117 0.043 0.000 1.046 212 I CA -0.736 60.592 61.300 0.047 0.000 1.361 212 I CB 1.629 39.723 38.000 0.156 0.000 1.429 212 I HN 0.469 nan 8.210 nan 0.000 0.558 213 V N 3.733 123.684 119.914 0.062 0.000 3.278 213 V HA 0.228 4.347 4.120 -0.001 0.000 0.288 213 V C -1.417 174.712 176.094 0.059 0.000 1.514 213 V CA -0.475 61.852 62.300 0.045 0.000 1.051 213 V CB 2.124 33.956 31.823 0.015 0.000 1.163 213 V HN 0.904 nan 8.190 nan 0.000 0.458 214 D N 3.123 123.549 120.400 0.044 0.000 2.723 214 D HA -0.147 4.493 4.640 -0.001 0.000 0.236 214 D C 0.850 177.185 176.300 0.058 0.000 1.138 214 D CA 1.796 55.822 54.000 0.043 0.000 0.676 214 D CB -1.303 39.521 40.800 0.041 0.000 1.069 214 D HN 1.931 nan 8.370 nan 0.000 0.430 215 G N -0.816 108.019 108.800 0.059 0.000 2.412 215 G HA2 0.035 3.995 3.960 -0.001 0.000 0.297 215 G HA3 0.035 3.995 3.960 -0.001 0.000 0.297 215 G C 1.159 176.110 174.900 0.085 0.000 0.965 215 G CA 1.320 46.457 45.100 0.062 0.000 1.134 215 G HN 1.350 nan 8.290 nan 0.000 0.511 216 G N -0.477 108.403 108.800 0.134 0.000 4.373 216 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.195 216 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.195 216 G C 0.224 175.338 174.900 0.358 0.000 1.377 216 G CA 0.096 45.307 45.100 0.187 0.000 0.858 216 G HN 0.624 nan 8.290 nan 0.000 0.307 217 N N 1.507 120.355 118.700 0.248 0.000 2.412 217 N HA 0.245 4.985 4.740 -0.001 0.000 0.258 217 N C -0.584 174.992 175.510 0.109 0.000 1.236 217 N CA 0.246 53.425 53.050 0.215 0.000 0.882 217 N CB 1.862 40.404 38.487 0.092 0.000 1.066 217 N HN 0.354 nan 8.380 nan 0.000 0.465 218 L N 3.450 124.599 121.223 -0.122 0.000 2.276 218 L HA 0.369 4.709 4.340 -0.001 0.000 0.286 218 L C -0.771 175.882 176.870 -0.362 0.000 1.061 218 L CA -0.606 53.934 54.840 -0.500 0.000 0.807 218 L CB 0.846 42.056 42.059 -1.415 0.000 1.177 218 L HN 0.384 nan 8.230 nan 0.000 0.429 219 L N 6.923 127.993 121.223 -0.255 0.000 2.307 219 L HA 0.613 4.953 4.340 -0.001 0.000 0.284 219 L C -0.943 175.805 176.870 -0.203 0.000 1.023 219 L CA 0.071 54.798 54.840 -0.187 0.000 0.810 219 L CB 1.081 43.075 42.059 -0.108 0.000 1.231 219 L HN 0.573 nan 8.230 nan 0.000 0.423 220 I N 4.917 125.375 120.570 -0.188 0.000 2.563 220 I HA 0.247 4.417 4.170 -0.001 0.000 0.276 220 I C -0.322 175.732 176.117 -0.104 0.000 1.074 220 I CA -0.376 60.826 61.300 -0.163 0.000 1.124 220 I CB 1.244 39.115 38.000 -0.214 0.000 1.225 220 I HN 0.682 nan 8.210 nan 0.000 0.482 221 S N 4.690 120.344 115.700 -0.077 0.000 2.545 221 S HA 0.379 4.849 4.470 -0.001 0.000 0.275 221 S C 0.336 174.912 174.600 -0.040 0.000 1.299 221 S CA -0.613 57.556 58.200 -0.052 0.000 1.048 221 S CB 0.894 64.069 63.200 -0.042 0.000 0.938 221 S HN 0.671 nan 8.310 nan 0.000 0.496 222 N N 0.134 118.815 118.700 -0.031 0.000 2.621 222 N HA -0.117 4.622 4.740 -0.001 0.000 0.269 222 N C -0.684 174.813 175.510 -0.021 0.000 1.154 222 N CA 0.264 53.301 53.050 -0.021 0.000 0.696 222 N CB -1.261 37.217 38.487 -0.015 0.000 0.878 222 N HN 0.547 nan 8.380 nan 0.000 0.550 223 V N 1.106 121.007 119.914 -0.022 0.000 2.811 223 V HA 0.148 4.268 4.120 -0.001 0.000 0.302 223 V C 0.910 177.002 176.094 -0.004 0.000 1.063 223 V CA 0.374 62.664 62.300 -0.017 0.000 1.088 223 V CB 1.286 33.098 31.823 -0.018 0.000 0.982 223 V HN 0.338 nan 8.190 nan 0.000 0.485 224 E N 4.425 124.628 120.200 0.005 0.000 2.367 224 E HA 0.333 4.682 4.350 -0.001 0.000 0.273 224 E C -2.078 174.532 176.600 0.016 0.000 0.903 224 E CA -1.746 54.660 56.400 0.010 0.000 0.764 224 E CB 2.199 31.907 29.700 0.012 0.000 1.252 224 E HN 0.364 nan 8.360 nan 0.000 0.446 225 P HA -0.181 nan 4.420 nan 0.000 0.229 225 P C 0.818 178.128 177.300 0.016 0.000 1.147 225 P CA 1.244 64.352 63.100 0.012 0.000 0.766 225 P CB 0.295 31.999 31.700 0.007 0.000 0.775 226 I N -0.570 120.014 120.570 0.023 0.000 3.081 226 I HA 0.021 4.190 4.170 -0.001 0.000 0.274 226 I C 0.781 176.928 176.117 0.049 0.000 1.178 226 I CA 0.562 61.879 61.300 0.028 0.000 1.460 226 I CB 0.130 38.147 38.000 0.029 0.000 1.137 226 I HN -0.292 nan 8.210 nan 0.000 0.443 227 D N 2.006 122.442 120.400 0.060 0.000 2.371 227 D HA -0.073 4.567 4.640 -0.001 0.000 0.234 227 D C 0.535 176.932 176.300 0.162 0.000 1.049 227 D CA 0.429 54.494 54.000 0.107 0.000 0.907 227 D CB -0.119 40.712 40.800 0.051 0.000 0.891 227 D HN 0.531 nan 8.370 nan 0.000 0.531 228 E N -0.073 120.183 120.200 0.093 0.000 2.277 228 E HA 0.472 4.822 4.350 -0.001 0.000 0.274 228 E C 0.358 176.963 176.600 0.009 0.000 1.022 228 E CA -0.453 55.994 56.400 0.079 0.000 0.853 228 E CB 1.044 30.764 29.700 0.033 0.000 1.086 228 E HN 0.099 nan 8.360 nan 0.000 0.397 229 G N 2.528 111.308 108.800 -0.032 0.000 2.339 229 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.275 229 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.275 229 G C -1.460 173.275 174.900 -0.275 0.000 1.323 229 G CA -0.925 44.061 45.100 -0.189 0.000 0.927 229 G HN 0.546 nan 8.290 nan 0.000 0.486 230 N N 0.240 118.708 118.700 -0.386 0.000 2.426 230 N HA 0.575 5.315 4.740 -0.001 0.000 0.275 230 N C -1.457 173.890 175.510 -0.272 0.000 1.019 230 N CA 0.056 52.926 53.050 -0.301 0.000 0.941 230 N CB 1.353 39.536 38.487 -0.506 0.000 1.123 230 N HN 0.379 nan 8.380 nan 0.000 0.486 231 Y N 0.655 121.154 120.300 0.332 0.000 2.429 231 Y HA 0.413 4.963 4.550 -0.001 0.000 0.342 231 Y C 0.459 176.674 175.900 0.526 0.000 1.004 231 Y CA -0.670 57.697 58.100 0.446 0.000 1.075 231 Y CB 1.973 40.597 38.460 0.274 0.000 1.214 231 Y HN 0.301 nan 8.280 nan 0.000 0.455 232 K N 2.633 123.344 120.400 0.518 0.000 2.525 232 K HA 0.722 5.042 4.320 -0.001 0.000 0.254 232 K C -1.501 174.936 176.600 -0.271 0.000 0.934 232 K CA -0.631 55.608 56.287 -0.080 0.000 0.802 232 K CB 1.310 33.338 32.500 -0.787 0.000 1.295 232 K HN 0.878 nan 8.250 nan 0.000 0.433 233 c N 2.320 120.481 118.600 -0.732 0.000 2.454 233 c HA 0.826 5.396 4.570 -0.001 0.000 0.336 233 c C -0.210 173.608 174.090 -0.452 0.000 1.189 233 c CA -0.955 54.802 56.329 -0.954 0.000 1.877 233 c CB -0.260 41.287 42.510 -1.605 0.000 2.348 233 c HN 0.737 nan 8.230 nan 0.000 0.508 234 I N 1.989 122.392 120.570 -0.278 0.000 2.512 234 I HA 0.576 4.746 4.170 -0.001 0.000 0.287 234 I C 0.294 176.392 176.117 -0.032 0.000 1.069 234 I CA -0.419 60.837 61.300 -0.074 0.000 1.056 234 I CB 1.673 39.629 38.000 -0.075 0.000 1.229 234 I HN 0.994 nan 8.210 nan 0.000 0.429 235 A N 5.825 128.660 122.820 0.024 0.000 2.303 235 A HA 0.787 5.106 4.320 -0.001 0.000 0.317 235 A C -0.649 176.897 177.584 -0.064 0.000 1.149 235 A CA -0.327 51.681 52.037 -0.048 0.000 0.822 235 A CB 1.587 20.505 19.000 -0.136 0.000 1.131 235 A HN 0.763 nan 8.150 nan 0.000 0.493 236 Q N 0.981 120.746 119.800 -0.058 0.000 2.353 236 Q HA 0.475 4.814 4.340 -0.001 0.000 0.275 236 Q C -1.518 174.455 176.000 -0.045 0.000 1.029 236 Q CA -0.647 55.126 55.803 -0.050 0.000 0.848 236 Q CB 1.743 30.460 28.738 -0.033 0.000 1.390 236 Q HN 1.024 nan 8.270 nan 0.000 0.401 237 N N 1.996 120.669 118.700 -0.046 0.000 3.439 237 N HA 0.256 4.996 4.740 -0.001 0.000 0.313 237 N C 0.094 175.584 175.510 -0.034 0.000 1.598 237 N CA -0.670 52.356 53.050 -0.039 0.000 0.830 237 N CB 0.042 38.502 38.487 -0.046 0.000 1.849 237 N HN 0.602 nan 8.380 nan 0.000 0.598 238 L N -0.003 121.202 121.223 -0.031 0.000 2.081 238 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 238 L C 2.072 178.924 176.870 -0.030 0.000 1.080 238 L CA 1.266 56.090 54.840 -0.027 0.000 0.754 238 L CB -0.618 41.426 42.059 -0.025 0.000 0.893 238 L HN 0.368 nan 8.230 nan 0.000 0.433 239 V N -0.699 119.192 119.914 -0.038 0.000 2.237 239 V HA -0.051 4.069 4.120 -0.001 0.000 0.245 239 V C 1.265 177.336 176.094 -0.037 0.000 1.046 239 V CA 1.780 64.056 62.300 -0.041 0.000 1.007 239 V CB -0.724 31.069 31.823 -0.051 0.000 0.638 239 V HN 0.633 nan 8.190 nan 0.000 0.445 240 G N -1.245 107.529 108.800 -0.043 0.000 2.435 240 G HA2 0.492 4.452 3.960 -0.001 0.000 0.296 240 G HA3 0.492 4.452 3.960 -0.001 0.000 0.296 240 G C -0.780 174.092 174.900 -0.046 0.000 1.240 240 G CA 0.247 45.324 45.100 -0.039 0.000 0.872 240 G HN 0.439 nan 8.290 nan 0.000 0.480 241 T N -1.392 113.137 114.554 -0.042 0.000 2.916 241 T HA 0.822 5.172 4.350 -0.001 0.000 0.292 241 T C -0.952 173.720 174.700 -0.048 0.000 1.055 241 T CA -0.890 61.183 62.100 -0.044 0.000 1.009 241 T CB 2.410 71.262 68.868 -0.027 0.000 1.118 241 T HN 0.547 nan 8.240 nan 0.000 0.497 242 R N 1.704 122.175 120.500 -0.048 0.000 2.476 242 R HA 0.441 4.781 4.340 -0.001 0.000 0.305 242 R C -0.972 175.442 176.300 0.191 0.000 0.965 242 R CA -0.497 55.590 56.100 -0.021 0.000 0.867 242 R CB 2.043 32.171 30.300 -0.286 0.000 1.176 242 R HN 0.793 nan 8.270 nan 0.000 0.447 243 E N 1.489 121.805 120.200 0.194 0.000 2.133 243 E HA 0.194 4.543 4.350 -0.001 0.000 0.274 243 E C 0.001 176.601 176.600 0.001 0.000 0.930 243 E CA -0.445 56.005 56.400 0.082 0.000 0.770 243 E CB 1.795 31.463 29.700 -0.054 0.000 1.104 243 E HN 0.601 nan 8.360 nan 0.000 0.403 244 S N 1.941 117.386 115.700 -0.425 0.000 2.617 244 S HA 0.223 4.693 4.470 -0.001 0.000 0.259 244 S C 0.530 174.911 174.600 -0.366 0.000 1.301 244 S CA -0.878 56.874 58.200 -0.748 0.000 0.984 244 S CB 0.895 63.469 63.200 -1.044 0.000 0.954 244 S HN 0.453 nan 8.310 nan 0.000 0.572 245 S N -0.284 115.261 115.700 -0.257 0.000 2.632 245 S HA 0.387 4.856 4.470 -0.001 0.000 0.267 245 S C -0.461 174.088 174.600 -0.086 0.000 1.276 245 S CA -0.740 57.388 58.200 -0.119 0.000 0.998 245 S CB -0.217 62.962 63.200 -0.036 0.000 0.953 245 S HN 0.672 nan 8.310 nan 0.000 0.547 246 Y N 0.168 120.460 120.300 -0.012 0.000 2.281 246 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 246 Y C 0.711 176.641 175.900 0.050 0.000 1.304 246 Y CA 0.197 58.313 58.100 0.027 0.000 1.465 246 Y CB 0.884 39.353 38.460 0.016 0.000 1.350 246 Y HN 0.998 nan 8.280 nan 0.000 0.575 247 A N 0.849 123.881 122.820 0.353 0.000 2.459 247 A HA 0.660 4.979 4.320 -0.001 0.000 0.296 247 A C -1.164 176.540 177.584 0.200 0.000 1.039 247 A CA -0.818 51.355 52.037 0.226 0.000 0.698 247 A CB 0.680 19.815 19.000 0.225 0.000 1.261 247 A HN 0.651 nan 8.150 nan 0.000 0.405 248 K N 1.502 121.970 120.400 0.113 0.000 2.262 248 K HA 0.622 4.942 4.320 -0.001 0.000 0.282 248 K C -0.714 175.947 176.600 0.103 0.000 1.066 248 K CA -0.346 55.984 56.287 0.071 0.000 0.901 248 K CB 0.811 33.322 32.500 0.019 0.000 1.089 248 K HN 1.368 nan 8.250 nan 0.000 0.476 249 L N 4.114 125.429 121.223 0.155 0.000 2.255 249 L HA 0.541 4.880 4.340 -0.001 0.000 0.289 249 L C -0.587 176.337 176.870 0.090 0.000 1.046 249 L CA -0.970 53.958 54.840 0.147 0.000 0.816 249 L CB 0.534 42.742 42.059 0.248 0.000 1.197 249 L HN 0.660 nan 8.230 nan 0.000 0.427 250 I N 5.430 126.031 120.570 0.050 0.000 2.359 250 I HA 0.346 4.515 4.170 -0.001 0.000 0.294 250 I C -0.081 176.050 176.117 0.024 0.000 0.987 250 I CA -0.797 60.521 61.300 0.029 0.000 1.225 250 I CB 1.830 39.841 38.000 0.017 0.000 1.366 250 I HN 0.334 nan 8.210 nan 0.000 0.466 251 V N 6.205 126.131 119.914 0.020 0.000 2.863 251 V HA 0.281 4.401 4.120 -0.001 0.000 0.307 251 V C 0.157 176.256 176.094 0.007 0.000 1.061 251 V CA -0.018 62.290 62.300 0.014 0.000 1.024 251 V CB 1.394 33.226 31.823 0.015 0.000 1.049 251 V HN 0.984 nan 8.190 nan 0.000 0.471 252 Q N 1.881 121.683 119.800 0.004 0.000 2.388 252 Q HA -0.068 4.271 4.340 -0.001 0.000 0.306 252 Q C -1.061 174.940 176.000 0.001 0.000 1.400 252 Q CA 0.775 56.579 55.803 0.001 0.000 0.731 252 Q CB -1.275 27.464 28.738 0.001 0.000 1.060 252 Q HN 1.783 nan 8.270 nan 0.000 0.354 253 V N 0.000 119.914 119.914 0.000 0.000 2.409 253 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 253 V CA 0.000 nan 62.300 nan 0.000 1.235 253 V CB 0.000 nan 31.823 nan 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556