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 1ta0_1_A DATA FIRST_RESID 76 DATA SEQUENCE MQYLLPEAKA QDSDKICVVI XLDETLVHSS FKPVNNADFI IPVEIDGVVH DATA SEQUENCE QVYVLKRPHV DEFLQRMGEL FECVLFTASL AKYADPVADL LDKWGAFRAR DATA SEQUENCE LFRESCVFHR GNYVKDLSRL GRDLRRVLIL DNSPASYVFH PDNAVPVASW DATA SEQUENCE FDNMSDTELH DLLPFFEQLS RVDDVYSVLR Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 76 M HA 0.000 nan 4.480 nan 0.000 0.227 76 M C 0.000 176.155 176.300 -0.241 0.000 1.140 76 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 76 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 77 Q N 1.206 120.911 119.800 -0.158 0.000 2.352 77 Q HA 0.354 4.694 4.340 -0.000 0.000 0.260 77 Q C -1.182 174.721 176.000 -0.162 0.000 0.976 77 Q CA 0.421 56.133 55.803 -0.152 0.000 0.881 77 Q CB 0.515 29.226 28.738 -0.044 0.000 1.235 77 Q HN 0.481 nan 8.270 nan 0.000 0.419 78 Y N 0.897 121.199 120.300 0.003 0.000 2.457 78 Y HA -0.077 4.472 4.550 -0.000 0.000 0.341 78 Y C 1.706 177.596 175.900 -0.018 0.000 1.240 78 Y CA -0.159 57.940 58.100 -0.002 0.000 1.437 78 Y CB 0.488 38.945 38.460 -0.005 0.000 1.328 78 Y HN 0.514 nan 8.280 nan 0.000 0.588 79 L N 1.637 122.949 121.223 0.149 0.000 2.291 79 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 79 L C -0.046 176.814 176.870 -0.016 0.000 1.120 79 L CA 0.767 55.616 54.840 0.014 0.000 0.799 79 L CB -0.246 41.769 42.059 -0.073 0.000 0.925 79 L HN 0.443 nan 8.230 nan 0.000 0.446 80 L N -0.364 120.873 121.223 0.024 0.000 2.333 80 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 80 L C -2.035 174.843 176.870 0.013 0.000 1.010 80 L CA -1.871 52.962 54.840 -0.011 0.000 0.818 80 L CB 1.781 43.818 42.059 -0.038 0.000 1.306 80 L HN -0.185 nan 8.230 nan 0.000 0.430 81 P HA 0.199 nan 4.420 nan 0.000 0.302 81 P C -0.856 176.436 177.300 -0.013 0.000 1.307 81 P CA -0.629 62.475 63.100 0.007 0.000 0.754 81 P CB 0.605 32.307 31.700 0.004 0.000 1.298 82 E N -0.732 119.462 120.200 -0.011 0.000 2.415 82 E HA 0.300 4.650 4.350 -0.000 0.000 0.262 82 E C 0.070 176.655 176.600 -0.025 0.000 1.038 82 E CA -0.295 56.090 56.400 -0.024 0.000 0.921 82 E CB 0.322 30.014 29.700 -0.015 0.000 0.950 82 E HN 0.443 nan 8.360 nan 0.000 0.438 83 A N 3.578 126.378 122.820 -0.034 0.000 2.425 83 A HA 0.110 4.430 4.320 -0.000 0.000 0.249 83 A C 0.001 177.572 177.584 -0.021 0.000 1.084 83 A CA -0.295 51.725 52.037 -0.028 0.000 0.781 83 A CB 0.297 19.277 19.000 -0.033 0.000 1.019 83 A HN 0.512 nan 8.150 nan 0.000 0.490 84 K N 1.447 121.837 120.400 -0.017 0.000 2.414 84 K HA 0.244 4.564 4.320 -0.000 0.000 0.272 84 K C 1.474 178.063 176.600 -0.018 0.000 0.993 84 K CA 0.327 56.605 56.287 -0.015 0.000 0.964 84 K CB 0.529 33.022 32.500 -0.013 0.000 0.925 84 K HN 0.758 nan 8.250 nan 0.000 0.487 85 A N 2.866 125.675 122.820 -0.017 0.000 1.903 85 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 85 A C 2.099 179.670 177.584 -0.022 0.000 1.191 85 A CA 2.178 54.204 52.037 -0.019 0.000 0.638 85 A CB -0.792 18.198 19.000 -0.017 0.000 0.823 85 A HN 0.931 nan 8.150 nan 0.000 0.451 86 Q N -1.446 118.340 119.800 -0.023 0.000 2.226 86 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 86 Q C 0.448 176.429 176.000 -0.032 0.000 0.975 86 Q CA 1.506 57.292 55.803 -0.029 0.000 0.866 86 Q CB -0.331 28.390 28.738 -0.029 0.000 0.915 86 Q HN 0.561 nan 8.270 nan 0.000 0.440 87 D N 0.763 121.147 120.400 -0.026 0.000 2.349 87 D HA -0.001 4.639 4.640 -0.000 0.000 0.214 87 D C 1.829 178.116 176.300 -0.022 0.000 1.063 87 D CA 0.833 54.819 54.000 -0.023 0.000 0.847 87 D CB 0.329 41.121 40.800 -0.015 0.000 0.933 87 D HN 0.380 nan 8.370 nan 0.000 0.513 88 S N 1.644 117.329 115.700 -0.025 0.000 2.387 88 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 88 S C 1.360 175.945 174.600 -0.026 0.000 1.035 88 S CA 1.525 59.709 58.200 -0.026 0.000 1.014 88 S CB -0.208 62.977 63.200 -0.026 0.000 0.836 88 S HN 0.236 nan 8.310 nan 0.000 0.466 89 D N 0.444 120.829 120.400 -0.026 0.000 2.368 89 D HA 0.202 4.841 4.640 -0.000 0.000 0.218 89 D C 0.122 176.409 176.300 -0.021 0.000 1.112 89 D CA -0.198 53.787 54.000 -0.025 0.000 0.834 89 D CB -0.116 40.667 40.800 -0.029 0.000 0.953 89 D HN 0.404 nan 8.370 nan 0.000 0.505 90 K N 0.324 120.716 120.400 -0.014 0.000 2.095 90 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 90 K C 0.309 176.944 176.600 0.058 0.000 0.977 90 K CA -0.872 55.420 56.287 0.008 0.000 0.900 90 K CB 2.158 34.653 32.500 -0.007 0.000 1.060 90 K HN -0.046 nan 8.250 nan 0.000 0.449 91 I N 1.067 121.735 120.570 0.162 0.000 2.638 91 I HA -0.017 4.153 4.170 -0.000 0.000 0.286 91 I C 0.216 176.403 176.117 0.116 0.000 1.088 91 I CA -0.390 60.998 61.300 0.146 0.000 1.397 91 I CB 0.832 38.959 38.000 0.212 0.000 1.414 91 I HN 0.576 nan 8.210 nan 0.000 0.566 92 C N 7.518 126.819 119.300 0.002 0.000 2.285 92 C HA 0.579 5.039 4.460 -0.000 0.000 0.335 92 C C -0.058 174.878 174.990 -0.090 0.000 1.267 92 C CA -0.351 58.655 59.018 -0.020 0.000 1.762 92 C CB -0.282 27.442 27.740 -0.027 0.000 2.365 92 C HN 0.509 nan 8.230 nan 0.000 0.527 93 V N 7.594 127.437 119.914 -0.118 0.000 2.357 93 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 93 V C 0.070 176.141 176.094 -0.039 0.000 1.018 93 V CA -0.448 61.745 62.300 -0.179 0.000 0.841 93 V CB 1.444 33.001 31.823 -0.444 0.000 0.991 93 V HN 0.726 nan 8.190 nan 0.000 0.437 94 V N 7.344 127.267 119.914 0.015 0.000 2.408 94 V HA 0.394 4.514 4.120 -0.000 0.000 0.267 94 V C 0.234 176.397 176.094 0.116 0.000 1.047 94 V CA 0.232 62.593 62.300 0.102 0.000 0.937 94 V CB 0.790 32.710 31.823 0.163 0.000 0.999 94 V HN 0.643 nan 8.190 nan 0.000 0.472 98 D N 2.353 122.863 120.400 0.182 0.000 2.434 98 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 98 D C 0.216 176.589 176.300 0.122 0.000 1.185 98 D CA 0.916 55.026 54.000 0.182 0.000 0.886 98 D CB 1.203 42.110 40.800 0.177 0.000 1.148 98 D HN 0.375 nan 8.370 nan 0.000 0.483 99 E N 0.154 120.425 120.200 0.118 0.000 3.801 99 E HA -0.197 4.153 4.350 -0.000 0.000 0.319 99 E C 0.770 177.398 176.600 0.047 0.000 0.784 99 E CA 1.556 57.944 56.400 -0.020 0.000 1.183 99 E CB -1.345 28.230 29.700 -0.208 0.000 1.601 99 E HN 0.473 nan 8.360 nan 0.000 0.441 100 T N -1.527 113.085 114.554 0.096 0.000 3.114 100 T HA 0.300 4.650 4.350 -0.000 0.000 0.240 100 T C 1.584 176.304 174.700 0.032 0.000 0.983 100 T CA 0.741 62.882 62.100 0.069 0.000 1.151 100 T CB 0.218 69.141 68.868 0.092 0.000 0.974 100 T HN 0.077 nan 8.240 nan 0.000 0.442 101 L N 1.182 122.458 121.223 0.088 0.000 2.537 101 L HA 0.399 4.739 4.340 -0.000 0.000 0.224 101 L C 0.570 177.488 176.870 0.079 0.000 1.065 101 L CA -0.054 54.827 54.840 0.067 0.000 0.860 101 L CB 0.625 42.792 42.059 0.180 0.000 1.086 101 L HN 0.178 nan 8.230 nan 0.000 0.482 102 V N -3.994 116.039 119.914 0.198 0.000 3.181 102 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 102 V C -1.705 174.661 176.094 0.455 0.000 1.310 102 V CA -0.831 61.656 62.300 0.312 0.000 1.067 102 V CB 2.340 34.330 31.823 0.279 0.000 1.081 102 V HN 0.109 nan 8.190 nan 0.000 0.453 103 H N 0.004 119.290 119.070 0.359 0.000 2.934 103 H HA 0.819 5.375 4.556 -0.000 0.000 0.340 103 H C -0.920 174.506 175.328 0.164 0.000 1.008 103 H CA 0.197 56.354 56.048 0.181 0.000 1.317 103 H CB 1.712 31.475 29.762 0.001 0.000 1.670 103 H HN 0.986 nan 8.280 nan 0.000 0.516 104 S N 2.720 118.225 115.700 -0.324 0.000 2.621 104 S HA 0.775 5.245 4.470 -0.000 0.000 0.302 104 S C -0.811 173.520 174.600 -0.448 0.000 1.093 104 S CA -0.738 57.314 58.200 -0.247 0.000 1.017 104 S CB 1.799 64.982 63.200 -0.029 0.000 1.077 104 S HN 0.645 nan 8.310 nan 0.000 0.517 105 S N -0.579 114.957 115.700 -0.274 0.000 2.567 105 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 105 S C -0.777 173.745 174.600 -0.129 0.000 1.152 105 S CA -0.619 57.454 58.200 -0.212 0.000 0.835 105 S CB 0.406 63.538 63.200 -0.112 0.000 1.115 105 S HN 0.540 nan 8.310 nan 0.000 0.459 106 F N 1.856 121.835 119.950 0.049 0.000 2.569 106 F HA 0.269 4.796 4.527 -0.000 0.000 0.295 106 F C 1.305 177.165 175.800 0.100 0.000 1.115 106 F CA 0.091 58.153 58.000 0.102 0.000 1.450 106 F CB 0.282 39.282 39.000 -0.000 0.000 1.107 106 F HN 0.502 nan 8.300 nan 0.000 0.563 107 K N 1.787 122.274 120.400 0.144 0.000 2.276 107 K HA 0.307 4.627 4.320 -0.000 0.000 0.283 107 K C -2.794 173.612 176.600 -0.323 0.000 1.044 107 K CA -1.915 54.358 56.287 -0.022 0.000 0.944 107 K CB 0.443 32.932 32.500 -0.017 0.000 1.012 107 K HN -0.171 nan 8.250 nan 0.000 0.472 108 P HA -0.127 nan 4.420 nan 0.000 0.261 108 P C -1.087 175.831 177.300 -0.636 0.000 1.173 108 P CA -0.054 62.380 63.100 -1.111 0.000 0.760 108 P CB 0.562 31.966 31.700 -0.493 0.000 0.783 109 V N 4.053 123.591 119.914 -0.627 0.000 2.656 109 V HA 0.256 4.375 4.120 -0.000 0.000 0.307 109 V C 0.204 176.262 176.094 -0.060 0.000 1.051 109 V CA -0.756 61.425 62.300 -0.198 0.000 0.893 109 V CB 1.980 33.760 31.823 -0.071 0.000 0.999 109 V HN 0.452 nan 8.190 nan 0.000 0.426 110 N N 4.160 122.846 118.700 -0.022 0.000 2.520 110 N HA 0.230 4.970 4.740 -0.000 0.000 0.273 110 N C 0.073 175.613 175.510 0.049 0.000 1.155 110 N CA -0.198 52.865 53.050 0.022 0.000 0.967 110 N CB 0.164 38.658 38.487 0.012 0.000 1.092 110 N HN 0.757 nan 8.380 nan 0.000 0.457 111 N N -0.817 117.922 118.700 0.065 0.000 2.776 111 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 111 N C -0.671 174.881 175.510 0.069 0.000 1.111 111 N CA 0.522 53.609 53.050 0.062 0.000 0.711 111 N CB -1.448 37.068 38.487 0.049 0.000 1.065 111 N HN 0.647 nan 8.380 nan 0.000 0.556 112 A N 0.079 122.962 122.820 0.106 0.000 2.466 112 A HA 0.160 4.480 4.320 -0.000 0.000 0.238 112 A C 1.222 178.817 177.584 0.019 0.000 1.074 112 A CA 0.404 52.504 52.037 0.105 0.000 0.774 112 A CB 0.422 19.560 19.000 0.231 0.000 1.015 112 A HN 0.208 nan 8.150 nan 0.000 0.498 113 D N -0.026 120.303 120.400 -0.118 0.000 2.216 113 D HA 0.130 4.769 4.640 -0.000 0.000 0.208 113 D C -0.312 175.844 176.300 -0.239 0.000 0.960 113 D CA 1.333 55.136 54.000 -0.330 0.000 0.861 113 D CB 0.140 40.501 40.800 -0.732 0.000 0.985 113 D HN 0.566 nan 8.370 nan 0.000 0.493 114 F N 0.217 120.206 119.950 0.065 0.000 2.565 114 F HA 0.510 5.037 4.527 -0.000 0.000 0.313 114 F C -0.122 175.670 175.800 -0.014 0.000 1.091 114 F CA -1.060 56.954 58.000 0.024 0.000 0.915 114 F CB 2.339 41.353 39.000 0.024 0.000 1.208 114 F HN -0.378 nan 8.300 nan 0.000 0.453 115 I N 5.202 125.844 120.570 0.120 0.000 2.583 115 I HA 0.339 4.509 4.170 -0.000 0.000 0.276 115 I C -0.764 175.306 176.117 -0.078 0.000 1.089 115 I CA -0.344 60.888 61.300 -0.112 0.000 1.103 115 I CB 1.163 39.032 38.000 -0.219 0.000 1.209 115 I HN 0.477 nan 8.210 nan 0.000 0.484 116 I N 3.657 124.197 120.570 -0.049 0.000 2.750 116 I HA 0.773 4.943 4.170 -0.000 0.000 0.308 116 I C -2.711 173.400 176.117 -0.009 0.000 1.016 116 I CA -2.467 58.819 61.300 -0.023 0.000 1.098 116 I CB 2.293 40.293 38.000 -0.001 0.000 1.279 116 I HN 0.120 nan 8.210 nan 0.000 0.454 117 P HA 0.328 nan 4.420 nan 0.000 0.290 117 P C -1.039 176.299 177.300 0.063 0.000 1.276 117 P CA -0.351 62.768 63.100 0.031 0.000 0.808 117 P CB 2.082 33.785 31.700 0.006 0.000 0.966 118 V N 3.035 123.019 119.914 0.117 0.000 2.569 118 V HA 0.263 4.382 4.120 -0.000 0.000 0.301 118 V C 0.203 176.383 176.094 0.144 0.000 1.044 118 V CA -0.701 61.686 62.300 0.145 0.000 0.874 118 V CB 1.865 33.815 31.823 0.211 0.000 1.002 118 V HN 0.567 nan 8.190 nan 0.000 0.424 119 E N 4.686 124.935 120.200 0.082 0.000 2.259 119 E HA 0.555 4.905 4.350 -0.000 0.000 0.281 119 E C -1.208 175.448 176.600 0.093 0.000 1.037 119 E CA -0.288 56.138 56.400 0.044 0.000 0.854 119 E CB 0.861 30.565 29.700 0.007 0.000 1.051 119 E HN 0.618 nan 8.360 nan 0.000 0.409 120 I N 4.495 125.133 120.570 0.113 0.000 2.497 120 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 120 I C -0.678 175.495 176.117 0.094 0.000 1.060 120 I CA -0.577 60.808 61.300 0.141 0.000 1.071 120 I CB 1.683 39.824 38.000 0.236 0.000 1.216 120 I HN 0.633 nan 8.210 nan 0.000 0.442 121 D N 5.059 125.489 120.400 0.050 0.000 2.870 121 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 121 D C 1.117 177.424 176.300 0.012 0.000 1.147 121 D CA 1.639 55.657 54.000 0.029 0.000 0.757 121 D CB -0.771 40.049 40.800 0.034 0.000 1.091 121 D HN 1.186 nan 8.370 nan 0.000 0.429 122 G N -2.007 106.792 108.800 -0.002 0.000 2.176 122 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 122 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 122 G C 0.264 175.130 174.900 -0.057 0.000 0.979 122 G CA 0.314 45.401 45.100 -0.023 0.000 0.641 122 G HN 0.600 nan 8.290 nan 0.000 0.530 123 V N 0.980 120.837 119.914 -0.095 0.000 2.495 123 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 123 V C 0.568 176.396 176.094 -0.442 0.000 1.031 123 V CA -0.906 61.252 62.300 -0.237 0.000 0.871 123 V CB 2.019 33.697 31.823 -0.240 0.000 0.988 123 V HN 0.248 nan 8.190 nan 0.000 0.432 124 V N 5.552 125.257 119.914 -0.348 0.000 2.427 124 V HA 0.319 4.439 4.120 -0.000 0.000 0.268 124 V C -0.005 175.881 176.094 -0.346 0.000 1.046 124 V CA -0.290 61.853 62.300 -0.262 0.000 0.970 124 V CB 0.069 31.827 31.823 -0.109 0.000 1.001 124 V HN 0.782 nan 8.190 nan 0.000 0.476 125 H N 3.727 122.858 119.070 0.103 0.000 2.529 125 H HA 0.464 5.020 4.556 -0.000 0.000 0.348 125 H C -0.434 175.003 175.328 0.181 0.000 1.152 125 H CA -0.706 55.443 56.048 0.168 0.000 1.202 125 H CB 1.754 31.669 29.762 0.255 0.000 1.562 125 H HN 0.621 nan 8.280 nan 0.000 0.515 126 Q N 1.412 121.384 119.800 0.286 0.000 2.267 126 Q HA 0.404 4.744 4.340 -0.000 0.000 0.255 126 Q C -0.520 175.525 176.000 0.075 0.000 0.923 126 Q CA -0.675 55.176 55.803 0.079 0.000 0.925 126 Q CB 1.919 30.633 28.738 -0.040 0.000 1.195 126 Q HN 0.218 nan 8.270 nan 0.000 0.417 127 V N 3.634 123.500 119.914 -0.081 0.000 2.357 127 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 127 V C -1.061 174.944 176.094 -0.149 0.000 1.018 127 V CA -0.792 61.429 62.300 -0.131 0.000 0.841 127 V CB 0.339 32.086 31.823 -0.127 0.000 0.991 127 V HN 0.618 nan 8.190 nan 0.000 0.437 128 Y N 3.875 124.159 120.300 -0.027 0.000 2.383 128 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 128 Y C 0.258 176.169 175.900 0.017 0.000 0.986 128 Y CA -0.620 57.492 58.100 0.020 0.000 1.175 128 Y CB 1.195 39.662 38.460 0.013 0.000 1.152 128 Y HN 0.368 nan 8.280 nan 0.000 0.511 129 V N 5.873 125.896 119.914 0.182 0.000 2.417 129 V HA 0.404 4.523 4.120 -0.000 0.000 0.291 129 V C -0.178 175.958 176.094 0.070 0.000 1.024 129 V CA -0.999 61.404 62.300 0.171 0.000 0.861 129 V CB 1.555 33.575 31.823 0.327 0.000 0.985 129 V HN 0.584 nan 8.190 nan 0.000 0.436 130 L N 5.060 126.367 121.223 0.139 0.000 2.322 130 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 130 L C 0.159 177.172 176.870 0.237 0.000 1.014 130 L CA -0.626 54.324 54.840 0.184 0.000 0.815 130 L CB 1.656 43.915 42.059 0.333 0.000 1.247 130 L HN 0.556 nan 8.230 nan 0.000 0.421 131 K N 3.213 123.615 120.400 0.004 0.000 2.174 131 K HA 0.341 4.661 4.320 -0.000 0.000 0.275 131 K C -0.238 176.163 176.600 -0.332 0.000 1.015 131 K CA -0.705 55.522 56.287 -0.100 0.000 0.933 131 K CB 1.480 33.876 32.500 -0.174 0.000 1.025 131 K HN 0.465 nan 8.250 nan 0.000 0.463 132 R N 2.985 123.105 120.500 -0.634 0.000 2.491 132 R HA 0.111 4.450 4.340 -0.000 0.000 0.283 132 R C -2.310 173.590 176.300 -0.667 0.000 1.072 132 R CA -1.488 53.818 56.100 -1.323 0.000 1.048 132 R CB 0.344 30.000 30.300 -1.074 0.000 0.983 132 R HN 0.280 nan 8.270 nan 0.000 0.450 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -1.100 176.104 177.300 -0.160 0.000 1.183 133 P CA 0.760 63.661 63.100 -0.333 0.000 0.763 133 P CB 0.301 31.888 31.700 -0.189 0.000 0.807 134 H N -1.043 117.965 119.070 -0.104 0.000 3.109 134 H HA -0.155 4.401 4.556 -0.000 0.000 0.245 134 H C 1.044 176.380 175.328 0.014 0.000 1.187 134 H CA 0.550 56.582 56.048 -0.026 0.000 1.136 134 H CB -2.214 27.557 29.762 0.015 0.000 1.243 134 H HN 0.221 nan 8.280 nan 0.000 0.328 135 V N 0.170 120.111 119.914 0.045 0.000 2.515 135 V HA -0.196 3.923 4.120 -0.000 0.000 0.250 135 V C 1.889 178.092 176.094 0.182 0.000 1.058 135 V CA 2.472 64.841 62.300 0.115 0.000 1.064 135 V CB 0.005 31.862 31.823 0.056 0.000 0.675 135 V HN 0.473 nan 8.190 nan 0.000 0.461 136 D N -0.228 120.260 120.400 0.147 0.000 2.097 136 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 136 D C 2.045 178.244 176.300 -0.170 0.000 0.984 136 D CA 1.794 55.882 54.000 0.147 0.000 0.826 136 D CB -0.207 40.755 40.800 0.270 0.000 0.973 136 D HN 0.692 nan 8.370 nan 0.000 0.460 137 E N -0.129 120.049 120.200 -0.036 0.000 2.077 137 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 137 E C 2.083 178.636 176.600 -0.078 0.000 0.989 137 E CA 0.541 56.897 56.400 -0.073 0.000 0.800 137 E CB -0.193 29.565 29.700 0.098 0.000 0.746 137 E HN 0.147 nan 8.360 nan 0.000 0.452 138 F N 1.526 121.420 119.950 -0.094 0.000 2.046 138 F HA -0.191 4.335 4.527 -0.000 0.000 0.297 138 F C 2.034 177.729 175.800 -0.174 0.000 1.123 138 F CA 1.629 59.580 58.000 -0.082 0.000 1.199 138 F CB -0.426 38.568 39.000 -0.011 0.000 0.972 138 F HN -0.004 nan 8.300 nan 0.000 0.474 139 L N -0.040 121.067 121.223 -0.194 0.000 2.046 139 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 139 L C 2.619 179.169 176.870 -0.535 0.000 1.077 139 L CA 1.886 56.513 54.840 -0.355 0.000 0.747 139 L CB -0.950 41.062 42.059 -0.078 0.000 0.896 139 L HN 0.343 nan 8.230 nan 0.000 0.432 140 Q N 0.138 119.427 119.800 -0.851 0.000 2.050 140 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 140 Q C 2.352 178.013 176.000 -0.564 0.000 0.980 140 Q CA 1.628 56.815 55.803 -1.026 0.000 0.840 140 Q CB 0.039 27.882 28.738 -1.491 0.000 0.898 140 Q HN 0.156 nan 8.270 nan 0.000 0.424 141 R N -0.006 120.212 120.500 -0.469 0.000 2.066 141 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 141 R C 2.145 178.227 176.300 -0.364 0.000 1.131 141 R CA 1.799 57.690 56.100 -0.348 0.000 0.955 141 R CB -0.419 29.727 30.300 -0.257 0.000 0.851 141 R HN 0.341 nan 8.270 nan 0.000 0.432 142 M N -0.523 118.790 119.600 -0.479 0.000 2.108 142 M HA -0.015 4.465 4.480 -0.000 0.000 0.261 142 M C 2.168 178.318 176.300 -0.250 0.000 1.066 142 M CA 1.889 56.945 55.300 -0.407 0.000 1.107 142 M CB -1.442 30.714 32.600 -0.740 0.000 1.356 142 M HN 0.397 nan 8.290 nan 0.000 0.406 143 G N 0.181 108.806 108.800 -0.292 0.000 2.462 143 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 143 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 143 G C 1.467 176.266 174.900 -0.169 0.000 1.121 143 G CA 0.726 45.709 45.100 -0.196 0.000 0.758 143 G HN 0.582 nan 8.290 nan 0.000 0.559 144 E N -0.179 119.889 120.200 -0.220 0.000 2.122 144 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 144 E C 2.461 178.896 176.600 -0.274 0.000 0.977 144 E CA 0.192 56.467 56.400 -0.208 0.000 0.820 144 E CB -0.058 29.517 29.700 -0.209 0.000 0.770 144 E HN 0.379 nan 8.360 nan 0.000 0.462 145 L N -0.253 120.724 121.223 -0.410 0.000 2.127 145 L HA 0.064 4.404 4.340 -0.000 0.000 0.203 145 L C 0.523 176.886 176.870 -0.845 0.000 1.080 145 L CA 0.656 55.046 54.840 -0.751 0.000 0.768 145 L CB 0.076 41.419 42.059 -1.195 0.000 0.924 145 L HN -0.006 nan 8.230 nan 0.000 0.444 146 F N -1.811 118.037 119.950 -0.170 0.000 2.654 146 F HA 0.297 4.824 4.527 -0.000 0.000 0.334 146 F C 0.349 176.082 175.800 -0.112 0.000 1.078 146 F CA -1.125 56.792 58.000 -0.139 0.000 0.986 146 F CB 0.841 39.742 39.000 -0.164 0.000 1.362 146 F HN -0.282 nan 8.300 nan 0.000 0.498 147 E N 1.334 121.621 120.200 0.146 0.000 1.893 147 E HA 0.283 4.633 4.350 -0.000 0.000 0.269 147 E C -1.228 175.411 176.600 0.066 0.000 1.129 147 E CA -0.330 56.108 56.400 0.063 0.000 0.904 147 E CB 0.125 29.845 29.700 0.034 0.000 1.077 147 E HN 0.583 nan 8.360 nan 0.000 0.407 148 C N 3.470 122.814 119.300 0.073 0.000 2.601 148 C HA 0.381 4.841 4.460 -0.000 0.000 0.409 148 C C 0.079 175.178 174.990 0.181 0.000 1.293 148 C CA -0.696 58.386 59.018 0.107 0.000 2.101 148 C CB 0.174 27.966 27.740 0.087 0.000 2.639 148 C HN 0.492 nan 8.230 nan 0.000 0.592 149 V N 4.563 124.573 119.914 0.161 0.000 2.569 149 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 149 V C -0.404 175.662 176.094 -0.047 0.000 1.044 149 V CA -0.468 61.864 62.300 0.054 0.000 0.874 149 V CB 1.613 33.425 31.823 -0.018 0.000 1.002 149 V HN 0.690 nan 8.190 nan 0.000 0.424 150 L N 5.642 126.638 121.223 -0.379 0.000 2.319 150 L HA 0.515 4.854 4.340 -0.000 0.000 0.280 150 L C -0.908 175.791 176.870 -0.284 0.000 1.099 150 L CA 0.529 55.026 54.840 -0.572 0.000 0.828 150 L CB 0.184 41.538 42.059 -1.174 0.000 1.150 150 L HN 0.628 nan 8.230 nan 0.000 0.442 151 F N 4.820 124.619 119.950 -0.252 0.000 2.659 151 F HA 0.377 4.904 4.527 -0.000 0.000 0.342 151 F C -0.343 175.397 175.800 -0.101 0.000 1.168 151 F CA -0.623 57.269 58.000 -0.180 0.000 1.003 151 F CB 1.406 40.361 39.000 -0.075 0.000 1.267 151 F HN 0.549 nan 8.300 nan 0.000 0.463 152 T N 2.930 117.639 114.554 0.260 0.000 2.924 152 T HA 0.607 4.957 4.350 -0.000 0.000 0.291 152 T C 0.462 175.269 174.700 0.178 0.000 1.045 152 T CA 0.060 62.253 62.100 0.155 0.000 1.015 152 T CB 1.901 70.851 68.868 0.136 0.000 1.103 152 T HN 0.645 nan 8.240 nan 0.000 0.496 153 A N 2.161 125.035 122.820 0.090 0.000 2.275 153 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 153 A C 1.211 178.758 177.584 -0.060 0.000 1.201 153 A CA 0.293 52.322 52.037 -0.012 0.000 0.843 153 A CB -0.520 18.465 19.000 -0.024 0.000 0.873 153 A HN 0.919 nan 8.150 nan 0.000 0.492 154 S N -0.615 115.146 115.700 0.101 0.000 2.681 154 S HA 0.680 5.150 4.470 -0.000 0.000 0.270 154 S C -0.047 174.669 174.600 0.193 0.000 1.209 154 S CA -0.708 57.577 58.200 0.142 0.000 0.988 154 S CB 0.460 63.842 63.200 0.303 0.000 1.006 154 S HN 0.241 nan 8.310 nan 0.000 0.558 155 L N 1.213 122.528 121.223 0.153 0.000 2.395 155 L HA 0.419 4.759 4.340 -0.000 0.000 0.269 155 L C 1.719 178.590 176.870 0.002 0.000 1.133 155 L CA -0.443 54.440 54.840 0.072 0.000 0.812 155 L CB 0.495 42.573 42.059 0.032 0.000 1.125 155 L HN 0.982 nan 8.230 nan 0.000 0.452 156 A N 2.868 125.464 122.820 -0.373 0.000 1.978 156 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 156 A C 2.086 179.462 177.584 -0.346 0.000 1.170 156 A CA 1.788 53.315 52.037 -0.850 0.000 0.636 156 A CB -0.554 17.593 19.000 -1.423 0.000 0.810 156 A HN 0.925 nan 8.150 nan 0.000 0.448 157 K N -1.800 118.496 120.400 -0.173 0.000 2.286 157 K HA -0.218 4.102 4.320 -0.000 0.000 0.203 157 K C 1.747 178.365 176.600 0.030 0.000 1.045 157 K CA 1.849 58.098 56.287 -0.064 0.000 0.935 157 K CB -0.421 32.071 32.500 -0.013 0.000 0.737 157 K HN 0.634 nan 8.250 nan 0.000 0.460 158 Y N 0.579 120.845 120.300 -0.057 0.000 2.447 158 Y HA 0.332 4.882 4.550 -0.000 0.000 0.286 158 Y C 2.437 178.346 175.900 0.015 0.000 1.153 158 Y CA 0.475 58.568 58.100 -0.013 0.000 1.241 158 Y CB -0.389 38.075 38.460 0.007 0.000 1.284 158 Y HN -0.010 nan 8.280 nan 0.000 0.520 159 A N 0.678 123.317 122.820 -0.302 0.000 1.908 159 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 159 A C 1.929 179.462 177.584 -0.084 0.000 1.181 159 A CA 2.085 53.960 52.037 -0.271 0.000 0.627 159 A CB -1.004 18.124 19.000 0.213 0.000 0.818 159 A HN 0.593 nan 8.150 nan 0.000 0.445 160 D N -0.352 120.035 120.400 -0.022 0.000 2.092 160 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 160 D C -0.331 175.928 176.300 -0.068 0.000 0.994 160 D CA 1.751 55.755 54.000 0.007 0.000 0.828 160 D CB -1.324 39.422 40.800 -0.090 0.000 0.963 160 D HN 0.274 nan 8.370 nan 0.000 0.450 161 P HA -0.086 nan 4.420 nan 0.000 0.216 161 P C 1.777 178.946 177.300 -0.218 0.000 1.150 161 P CA 0.683 63.693 63.100 -0.150 0.000 0.837 161 P CB 0.144 31.765 31.700 -0.130 0.000 0.786 162 V N 0.104 119.868 119.914 -0.250 0.000 2.358 162 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 162 V C 2.447 178.460 176.094 -0.134 0.000 1.047 162 V CA 2.196 64.348 62.300 -0.248 0.000 1.035 162 V CB -1.715 29.947 31.823 -0.269 0.000 0.658 162 V HN 0.098 nan 8.190 nan 0.000 0.452 163 A N -0.216 122.570 122.820 -0.055 0.000 1.933 163 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 163 A C 1.975 179.595 177.584 0.059 0.000 1.175 163 A CA 1.898 53.986 52.037 0.085 0.000 0.628 163 A CB -0.565 18.477 19.000 0.070 0.000 0.814 163 A HN 0.526 nan 8.150 nan 0.000 0.444 164 D N 0.058 120.433 120.400 -0.042 0.000 2.144 164 D HA -0.105 4.534 4.640 -0.000 0.000 0.199 164 D C 1.848 178.060 176.300 -0.146 0.000 0.984 164 D CA 1.066 55.020 54.000 -0.075 0.000 0.834 164 D CB -0.259 40.481 40.800 -0.100 0.000 0.955 164 D HN 0.470 nan 8.370 nan 0.000 0.465 165 L N -0.084 120.977 121.223 -0.271 0.000 2.240 165 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 165 L C 2.393 179.160 176.870 -0.173 0.000 1.106 165 L CA 0.309 54.901 54.840 -0.412 0.000 0.793 165 L CB -0.071 41.313 42.059 -1.124 0.000 0.927 165 L HN 0.016 nan 8.230 nan 0.000 0.446 166 L N -0.857 120.353 121.223 -0.022 0.000 2.034 166 L HA -0.062 4.278 4.340 -0.000 0.000 0.203 166 L C 0.853 177.795 176.870 0.120 0.000 1.074 166 L CA 0.563 55.514 54.840 0.185 0.000 0.748 166 L CB -0.218 42.019 42.059 0.297 0.000 0.905 166 L HN 0.122 nan 8.230 nan 0.000 0.439 167 D N 0.860 121.310 120.400 0.084 0.000 2.383 167 D HA 0.011 4.651 4.640 -0.000 0.000 0.245 167 D C 0.465 176.632 176.300 -0.222 0.000 1.263 167 D CA 0.407 54.402 54.000 -0.009 0.000 0.936 167 D CB 0.578 41.390 40.800 0.020 0.000 1.053 167 D HN 0.077 nan 8.370 nan 0.000 0.507 168 K N 2.575 122.573 120.400 -0.671 0.000 2.374 168 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 168 K C 0.515 176.480 176.600 -1.059 0.000 1.023 168 K CA -0.074 55.607 56.287 -1.010 0.000 1.103 168 K CB 0.839 32.465 32.500 -1.457 0.000 0.848 168 K HN 0.534 nan 8.250 nan 0.000 0.528 169 W N 0.271 121.521 121.300 -0.083 0.000 2.702 169 W HA 0.233 4.893 4.660 -0.000 0.000 0.369 169 W C 0.502 176.963 176.519 -0.097 0.000 0.987 169 W CA -0.237 57.055 57.345 -0.089 0.000 1.702 169 W CB 0.453 29.848 29.460 -0.108 0.000 1.138 169 W HN 0.187 nan 8.180 nan 0.000 0.552 170 G N 1.689 110.512 108.800 0.038 0.000 2.273 170 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 170 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 170 G C 1.174 176.080 174.900 0.011 0.000 1.047 170 G CA 0.558 45.672 45.100 0.023 0.000 0.869 170 G HN 0.304 nan 8.290 nan 0.000 0.502 171 A N -0.600 122.186 122.820 -0.057 0.000 1.930 171 A HA 0.350 4.669 4.320 -0.000 0.000 0.217 171 A C 1.101 178.602 177.584 -0.137 0.000 1.175 171 A CA 0.765 52.700 52.037 -0.169 0.000 0.627 171 A CB -0.115 18.678 19.000 -0.346 0.000 0.815 171 A HN 0.709 nan 8.150 nan 0.000 0.443 172 F N 0.596 120.566 119.950 0.033 0.000 2.466 172 F HA 0.174 4.701 4.527 -0.000 0.000 0.363 172 F C 1.494 177.288 175.800 -0.009 0.000 1.109 172 F CA -0.954 57.048 58.000 0.003 0.000 1.161 172 F CB 0.764 39.765 39.000 0.001 0.000 1.117 172 F HN 0.108 nan 8.300 nan 0.000 0.539 173 R N 2.522 123.125 120.500 0.171 0.000 2.148 173 R HA 0.183 4.523 4.340 -0.000 0.000 0.223 173 R C 0.357 176.687 176.300 0.051 0.000 1.088 173 R CA 0.379 56.527 56.100 0.079 0.000 0.985 173 R CB -0.292 30.035 30.300 0.044 0.000 0.880 173 R HN 0.595 nan 8.270 nan 0.000 0.451 174 A N 0.760 123.602 122.820 0.037 0.000 2.612 174 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 174 A C -1.211 176.279 177.584 -0.157 0.000 1.075 174 A CA -0.814 51.194 52.037 -0.048 0.000 0.680 174 A CB 1.513 20.466 19.000 -0.078 0.000 1.279 174 A HN 0.104 nan 8.150 nan 0.000 0.411 175 R N 0.446 120.803 120.500 -0.238 0.000 2.513 175 R HA 0.660 5.000 4.340 -0.000 0.000 0.301 175 R C -1.560 174.313 176.300 -0.713 0.000 0.968 175 R CA -0.424 55.378 56.100 -0.498 0.000 0.872 175 R CB 1.774 31.840 30.300 -0.389 0.000 1.177 175 R HN 0.584 nan 8.270 nan 0.000 0.444 176 L N 3.905 124.595 121.223 -0.887 0.000 2.362 176 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 176 L C -0.728 175.660 176.870 -0.803 0.000 0.998 176 L CA -0.674 53.669 54.840 -0.828 0.000 0.820 176 L CB 1.009 42.416 42.059 -1.087 0.000 1.270 176 L HN 0.445 nan 8.230 nan 0.000 0.415 177 F N 0.062 120.007 119.950 -0.008 0.000 2.732 177 F HA 0.509 5.036 4.527 -0.000 0.000 0.394 177 F C 1.498 177.389 175.800 0.152 0.000 1.194 177 F CA -0.926 57.125 58.000 0.086 0.000 1.127 177 F CB 0.323 39.340 39.000 0.029 0.000 1.470 177 F HN 0.322 nan 8.300 nan 0.000 0.505 178 R N 0.709 121.390 120.500 0.301 0.000 2.159 178 R HA -0.256 4.084 4.340 -0.000 0.000 0.249 178 R C 1.534 177.948 176.300 0.190 0.000 1.136 178 R CA 2.626 58.794 56.100 0.113 0.000 0.951 178 R CB -0.518 29.758 30.300 -0.040 0.000 0.876 178 R HN 0.676 nan 8.270 nan 0.000 0.440 179 E N -0.231 120.085 120.200 0.193 0.000 2.267 179 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 179 E C 1.806 178.537 176.600 0.218 0.000 0.998 179 E CA 1.540 58.051 56.400 0.186 0.000 0.830 179 E CB -0.075 29.708 29.700 0.138 0.000 0.751 179 E HN 0.278 nan 8.360 nan 0.000 0.491 180 S N -0.258 115.590 115.700 0.246 0.000 2.527 180 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 180 S C 0.698 175.571 174.600 0.455 0.000 0.985 180 S CA -0.126 58.218 58.200 0.240 0.000 0.921 180 S CB -0.083 63.118 63.200 0.001 0.000 0.772 180 S HN 0.283 nan 8.310 nan 0.000 0.529 181 C N 1.215 120.810 119.300 0.492 0.000 2.500 181 C HA 0.565 5.025 4.460 -0.000 0.000 0.367 181 C C 0.719 175.950 174.990 0.403 0.000 1.283 181 C CA -0.963 58.325 59.018 0.451 0.000 2.456 181 C CB 0.697 28.693 27.740 0.426 0.000 2.457 181 C HN 0.264 nan 8.230 nan 0.000 0.632 182 V N 2.841 122.969 119.914 0.356 0.000 2.370 182 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 182 V C -0.616 175.674 176.094 0.327 0.000 1.023 182 V CA -0.351 62.145 62.300 0.327 0.000 0.857 182 V CB 0.768 32.767 31.823 0.294 0.000 0.985 182 V HN 0.717 nan 8.190 nan 0.000 0.443 183 F N 8.172 128.196 119.950 0.123 0.000 2.613 183 F HA 0.297 4.824 4.527 -0.000 0.000 0.341 183 F C 0.355 176.177 175.800 0.036 0.000 1.288 183 F CA -0.005 57.968 58.000 -0.044 0.000 1.103 183 F CB -0.401 38.529 39.000 -0.117 0.000 1.423 183 F HN 0.654 nan 8.300 nan 0.000 0.651 184 H N 5.833 124.743 119.070 -0.268 0.000 2.556 184 H HA 0.321 4.876 4.556 -0.000 0.000 0.310 184 H C 0.365 175.471 175.328 -0.370 0.000 1.057 184 H CA -0.498 55.427 56.048 -0.206 0.000 1.264 184 H CB 0.408 30.160 29.762 -0.017 0.000 1.404 184 H HN 0.687 nan 8.280 nan 0.000 0.462 185 R N 3.442 123.516 120.500 -0.710 0.000 3.251 185 R HA -0.218 4.122 4.340 -0.000 0.000 0.249 185 R C 0.950 176.925 176.300 -0.541 0.000 0.949 185 R CA 0.753 56.498 56.100 -0.591 0.000 0.645 185 R CB -1.898 28.023 30.300 -0.631 0.000 1.065 185 R HN 1.097 nan 8.270 nan 0.000 0.452 186 G N -1.105 107.217 108.800 -0.797 0.000 2.184 186 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.264 186 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.264 186 G C -0.062 174.348 174.900 -0.818 0.000 0.975 186 G CA 0.452 45.063 45.100 -0.814 0.000 0.642 186 G HN 0.525 nan 8.290 nan 0.000 0.536 187 N N -0.747 117.468 118.700 -0.807 0.000 2.265 187 N HA 0.470 5.210 4.740 -0.000 0.000 0.300 187 N C -1.120 174.184 175.510 -0.343 0.000 1.148 187 N CA -0.604 52.199 53.050 -0.413 0.000 0.772 187 N CB 1.097 39.459 38.487 -0.208 0.000 1.434 187 N HN 0.088 nan 8.380 nan 0.000 0.481 188 Y N 0.740 121.094 120.300 0.089 0.000 2.600 188 Y HA 0.183 4.733 4.550 -0.000 0.000 0.351 188 Y C 0.437 176.364 175.900 0.044 0.000 1.042 188 Y CA -0.434 57.766 58.100 0.167 0.000 1.333 188 Y CB 0.351 38.926 38.460 0.192 0.000 1.172 188 Y HN 0.079 nan 8.280 nan 0.000 0.517 189 V N 4.345 124.346 119.914 0.145 0.000 2.567 189 V HA 0.235 4.355 4.120 -0.000 0.000 0.289 189 V C -0.137 176.000 176.094 0.072 0.000 1.049 189 V CA -1.278 61.059 62.300 0.061 0.000 0.969 189 V CB 1.504 33.335 31.823 0.013 0.000 0.995 189 V HN 0.547 nan 8.190 nan 0.000 0.471 190 K N 2.701 123.079 120.400 -0.036 0.000 2.300 190 K HA 0.269 4.589 4.320 -0.000 0.000 0.264 190 K C -0.674 176.031 176.600 0.175 0.000 1.083 190 K CA -0.483 55.696 56.287 -0.180 0.000 0.958 190 K CB 0.609 32.719 32.500 -0.651 0.000 1.318 190 K HN 0.584 nan 8.250 nan 0.000 0.448 191 D N 4.149 124.741 120.400 0.321 0.000 2.359 191 D HA 0.030 4.670 4.640 -0.000 0.000 0.250 191 D C 0.953 177.422 176.300 0.281 0.000 1.264 191 D CA -0.098 54.148 54.000 0.411 0.000 0.911 191 D CB 0.695 41.687 40.800 0.319 0.000 1.056 191 D HN 0.433 nan 8.370 nan 0.000 0.499 192 L N 2.811 124.082 121.223 0.080 0.000 2.131 192 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 192 L C 2.409 179.205 176.870 -0.123 0.000 1.092 192 L CA 1.094 55.823 54.840 -0.184 0.000 0.759 192 L CB -0.656 41.045 42.059 -0.597 0.000 0.903 192 L HN 0.401 nan 8.230 nan 0.000 0.435 193 S N 0.087 115.764 115.700 -0.037 0.000 2.469 193 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 193 S C 2.027 176.726 174.600 0.164 0.000 0.998 193 S CA 0.944 59.200 58.200 0.093 0.000 0.957 193 S CB -0.342 62.963 63.200 0.174 0.000 0.764 193 S HN 0.331 nan 8.310 nan 0.000 0.514 194 R N 0.062 120.668 120.500 0.175 0.000 2.235 194 R HA 0.243 4.583 4.340 -0.000 0.000 0.213 194 R C 1.545 177.998 176.300 0.256 0.000 1.059 194 R CA 0.562 56.793 56.100 0.219 0.000 0.997 194 R CB -0.535 29.887 30.300 0.203 0.000 0.884 194 R HN 0.369 nan 8.270 nan 0.000 0.462 195 L N -0.838 120.478 121.223 0.156 0.000 2.109 195 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 195 L C 1.487 178.354 176.870 -0.006 0.000 1.086 195 L CA 1.914 56.798 54.840 0.074 0.000 0.760 195 L CB -0.601 41.469 42.059 0.018 0.000 0.910 195 L HN 0.454 nan 8.230 nan 0.000 0.437 196 G N -0.626 108.093 108.800 -0.135 0.000 2.164 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 196 G C 0.138 174.841 174.900 -0.327 0.000 1.031 196 G CA -0.323 44.422 45.100 -0.592 0.000 0.730 196 G HN 0.164 nan 8.290 nan 0.000 0.501 197 R N 0.076 120.470 120.500 -0.177 0.000 2.807 197 R HA 0.430 4.770 4.340 -0.000 0.000 0.276 197 R C -0.829 175.418 176.300 -0.088 0.000 0.979 197 R CA -1.094 54.934 56.100 -0.120 0.000 0.928 197 R CB 1.029 31.278 30.300 -0.084 0.000 1.191 197 R HN 0.226 nan 8.270 nan 0.000 0.471 198 D N 2.362 122.720 120.400 -0.070 0.000 2.434 198 D HA -0.014 4.626 4.640 -0.000 0.000 0.252 198 D C 1.198 177.470 176.300 -0.046 0.000 1.185 198 D CA 0.160 54.135 54.000 -0.043 0.000 0.886 198 D CB 0.900 41.677 40.800 -0.038 0.000 1.148 198 D HN 0.409 nan 8.370 nan 0.000 0.483 199 L N 3.826 125.045 121.223 -0.006 0.000 2.349 199 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 199 L C 2.162 178.929 176.870 -0.172 0.000 1.130 199 L CA 0.880 55.716 54.840 -0.008 0.000 0.791 199 L CB -0.147 42.012 42.059 0.167 0.000 0.918 199 L HN 0.288 nan 8.230 nan 0.000 0.444 200 R N -0.306 120.114 120.500 -0.133 0.000 2.307 200 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 200 R C 0.811 176.963 176.300 -0.246 0.000 1.000 200 R CA 0.464 56.402 56.100 -0.270 0.000 1.023 200 R CB 0.093 30.357 30.300 -0.059 0.000 0.908 200 R HN 0.141 nan 8.270 nan 0.000 0.473 201 R N 0.278 120.677 120.500 -0.168 0.000 2.727 201 R HA 0.297 4.637 4.340 -0.000 0.000 0.410 201 R C -1.027 175.206 176.300 -0.111 0.000 1.101 201 R CA -0.086 55.945 56.100 -0.115 0.000 1.045 201 R CB 0.986 31.248 30.300 -0.064 0.000 1.380 201 R HN -0.083 nan 8.270 nan 0.000 0.587 202 V N 1.549 121.367 119.914 -0.159 0.000 2.760 202 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 202 V C -0.411 175.596 176.094 -0.146 0.000 1.077 202 V CA -0.782 61.439 62.300 -0.131 0.000 0.910 202 V CB 3.109 34.865 31.823 -0.112 0.000 1.008 202 V HN 0.099 nan 8.190 nan 0.000 0.424 203 L N 4.719 125.867 121.223 -0.124 0.000 2.388 203 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 203 L C -0.923 175.916 176.870 -0.052 0.000 0.998 203 L CA -0.590 54.192 54.840 -0.096 0.000 0.817 203 L CB 2.584 44.589 42.059 -0.089 0.000 1.338 203 L HN 0.568 nan 8.230 nan 0.000 0.414 204 I N 2.478 123.025 120.570 -0.038 0.000 2.498 204 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 204 I C -1.673 174.473 176.117 0.048 0.000 1.032 204 I CA -0.818 60.487 61.300 0.009 0.000 1.073 204 I CB 2.142 40.145 38.000 0.004 0.000 1.251 204 I HN 0.476 nan 8.210 nan 0.000 0.426 205 L N 8.186 129.493 121.223 0.139 0.000 2.301 205 L HA 0.611 4.950 4.340 -0.000 0.000 0.278 205 L C -1.371 175.614 176.870 0.191 0.000 1.022 205 L CA 0.272 55.235 54.840 0.204 0.000 0.854 205 L CB 0.708 42.953 42.059 0.309 0.000 1.226 205 L HN 0.545 nan 8.230 nan 0.000 0.429 206 D N 2.649 123.184 120.400 0.224 0.000 2.964 206 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 206 D C 0.447 176.877 176.300 0.217 0.000 1.223 206 D CA -0.236 53.896 54.000 0.220 0.000 0.889 206 D CB 1.602 42.561 40.800 0.266 0.000 1.609 206 D HN 0.623 nan 8.370 nan 0.000 0.523 207 N N 1.120 119.900 118.700 0.133 0.000 2.550 207 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 207 N C -0.398 175.154 175.510 0.071 0.000 1.110 207 N CA 0.022 53.133 53.050 0.102 0.000 0.912 207 N CB 0.233 38.759 38.487 0.065 0.000 0.968 207 N HN 0.005 nan 8.380 nan 0.000 0.448 208 S N 1.868 117.590 115.700 0.037 0.000 2.532 208 S HA 0.326 4.796 4.470 -0.000 0.000 0.318 208 S C -1.943 172.486 174.600 -0.284 0.000 1.083 208 S CA -1.082 57.081 58.200 -0.062 0.000 1.131 208 S CB 2.171 65.349 63.200 -0.037 0.000 0.973 208 S HN 0.023 nan 8.310 nan 0.000 0.468 209 P HA -0.101 nan 4.420 nan 0.000 0.221 209 P C 1.292 178.104 177.300 -0.813 0.000 1.145 209 P CA 0.671 63.227 63.100 -0.907 0.000 0.795 209 P CB 0.153 31.647 31.700 -0.343 0.000 0.775 210 A N -0.768 121.803 122.820 -0.414 0.000 1.972 210 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 210 A C 2.288 179.702 177.584 -0.284 0.000 1.169 210 A CA 1.844 53.710 52.037 -0.286 0.000 0.635 210 A CB -1.389 17.512 19.000 -0.164 0.000 0.810 210 A HN 0.129 nan 8.150 nan 0.000 0.446 211 S N -0.943 114.583 115.700 -0.290 0.000 2.399 211 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 211 S C 0.947 175.507 174.600 -0.066 0.000 1.022 211 S CA 1.449 59.559 58.200 -0.150 0.000 0.983 211 S CB -0.430 62.727 63.200 -0.072 0.000 0.803 211 S HN 0.925 nan 8.310 nan 0.000 0.480 212 Y N -0.302 119.985 120.300 -0.022 0.000 2.722 212 Y HA 0.579 5.129 4.550 -0.000 0.000 0.314 212 Y C 1.052 176.936 175.900 -0.025 0.000 1.008 212 Y CA -1.138 56.982 58.100 0.032 0.000 1.294 212 Y CB -1.189 37.323 38.460 0.086 0.000 1.231 212 Y HN -0.011 nan 8.280 nan 0.000 0.558 213 V N -2.795 117.032 119.914 -0.146 0.000 2.568 213 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 213 V C 1.512 177.458 176.094 -0.248 0.000 1.072 213 V CA 1.678 63.824 62.300 -0.257 0.000 1.084 213 V CB -1.041 30.512 31.823 -0.449 0.000 0.676 213 V HN 0.475 nan 8.190 nan 0.000 0.469 214 F N -0.133 119.761 119.950 -0.093 0.000 2.615 214 F HA 0.207 4.734 4.527 -0.000 0.000 0.297 214 F C 1.581 177.016 175.800 -0.608 0.000 1.124 214 F CA 0.655 58.445 58.000 -0.350 0.000 1.451 214 F CB 0.043 38.778 39.000 -0.442 0.000 1.103 214 F HN 0.320 nan 8.300 nan 0.000 0.569 215 H N 0.154 119.388 119.070 0.274 0.000 2.535 215 H HA 0.166 4.721 4.556 -0.000 0.000 0.232 215 H C -1.893 173.544 175.328 0.181 0.000 1.405 215 H CA -1.372 54.806 56.048 0.216 0.000 1.224 215 H CB -0.085 29.798 29.762 0.201 0.000 1.763 215 H HN 0.072 nan 8.280 nan 0.000 0.529 216 P HA -0.131 nan 4.420 nan 0.000 0.221 216 P C 0.546 177.915 177.300 0.115 0.000 1.145 216 P CA 1.076 64.313 63.100 0.229 0.000 0.795 216 P CB 0.520 32.326 31.700 0.176 0.000 0.775 217 D N -0.698 119.793 120.400 0.152 0.000 2.328 217 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 217 D C 0.741 177.198 176.300 0.262 0.000 1.072 217 D CA 0.288 54.403 54.000 0.191 0.000 0.850 217 D CB -0.366 40.535 40.800 0.168 0.000 0.922 217 D HN 0.258 nan 8.370 nan 0.000 0.516 218 N N -0.095 118.697 118.700 0.153 0.000 2.184 218 N HA 0.159 4.899 4.740 -0.000 0.000 0.206 218 N C 0.020 175.463 175.510 -0.113 0.000 1.151 218 N CA -0.134 52.939 53.050 0.038 0.000 0.878 218 N CB 1.031 39.555 38.487 0.062 0.000 1.014 218 N HN -0.018 nan 8.380 nan 0.000 0.512 219 A N 0.344 123.020 122.820 -0.240 0.000 2.310 219 A HA 0.545 4.865 4.320 -0.000 0.000 0.299 219 A C -0.314 177.170 177.584 -0.166 0.000 1.147 219 A CA -0.360 51.421 52.037 -0.427 0.000 0.818 219 A CB 0.740 19.021 19.000 -1.198 0.000 1.096 219 A HN 0.015 nan 8.150 nan 0.000 0.495 220 V N 4.963 124.826 119.914 -0.085 0.000 2.275 220 V HA 0.239 4.359 4.120 -0.000 0.000 0.272 220 V C -2.246 173.858 176.094 0.016 0.000 1.028 220 V CA -1.411 60.891 62.300 0.003 0.000 0.810 220 V CB 0.836 32.654 31.823 -0.009 0.000 1.043 220 V HN 0.791 nan 8.190 nan 0.000 0.453 221 P HA 0.042 nan 4.420 nan 0.000 0.263 221 P C -0.689 176.635 177.300 0.039 0.000 1.175 221 P CA 0.588 63.719 63.100 0.053 0.000 0.761 221 P CB 0.689 32.401 31.700 0.021 0.000 0.794 222 V N 2.520 122.480 119.914 0.077 0.000 2.851 222 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 222 V C -0.806 175.327 176.094 0.066 0.000 1.129 222 V CA -0.870 61.466 62.300 0.059 0.000 0.932 222 V CB 1.953 33.821 31.823 0.075 0.000 1.024 222 V HN 0.673 nan 8.190 nan 0.000 0.426 223 A N 4.551 127.404 122.820 0.056 0.000 2.425 223 A HA 0.645 4.964 4.320 -0.000 0.000 0.249 223 A C 0.546 178.185 177.584 0.091 0.000 1.084 223 A CA 0.183 52.267 52.037 0.079 0.000 0.781 223 A CB 0.216 19.268 19.000 0.087 0.000 1.019 223 A HN 1.150 nan 8.150 nan 0.000 0.490 224 S N 0.923 116.679 115.700 0.093 0.000 2.531 224 S HA 0.255 4.725 4.470 -0.000 0.000 0.279 224 S C -0.581 174.015 174.600 -0.007 0.000 1.305 224 S CA 0.137 58.343 58.200 0.010 0.000 1.058 224 S CB 0.166 63.397 63.200 0.051 0.000 0.899 224 S HN 0.656 nan 8.310 nan 0.000 0.493 225 W N 3.557 124.627 121.300 -0.383 0.000 2.606 225 W HA 0.626 5.286 4.660 -0.000 0.000 0.332 225 W C -0.820 175.272 176.519 -0.711 0.000 1.052 225 W CA -0.947 56.213 57.345 -0.309 0.000 1.223 225 W CB 0.656 30.033 29.460 -0.139 0.000 1.383 225 W HN 0.653 nan 8.180 nan 0.000 0.524 226 F N 1.204 120.473 119.950 -1.135 0.000 2.496 226 F HA 0.152 4.679 4.527 -0.000 0.000 0.274 226 F C 0.946 175.815 175.800 -1.551 0.000 0.924 226 F CA 0.290 57.498 58.000 -1.320 0.000 1.147 226 F CB 0.304 38.755 39.000 -0.915 0.000 0.969 226 F HN 0.267 nan 8.300 nan 0.000 0.749 227 D N -2.842 116.771 120.400 -1.312 0.000 2.738 227 D HA 0.040 4.680 4.640 -0.000 0.000 0.345 227 D C -0.529 175.639 176.300 -0.220 0.000 1.465 227 D CA -0.209 53.329 54.000 -0.770 0.000 0.935 227 D CB -1.485 39.134 40.800 -0.302 0.000 1.543 227 D HN -0.062 nan 8.370 nan 0.000 0.399 228 N N 1.597 120.215 118.700 -0.137 0.000 2.402 228 N HA 0.051 4.791 4.740 -0.000 0.000 0.259 228 N C 0.800 176.597 175.510 0.479 0.000 1.167 228 N CA -0.079 53.092 53.050 0.202 0.000 0.949 228 N CB 0.575 39.180 38.487 0.196 0.000 1.212 228 N HN 0.035 nan 8.380 nan 0.000 0.493 229 M N 1.098 120.884 119.600 0.309 0.000 2.700 229 M HA -0.042 4.437 4.480 -0.000 0.000 0.249 229 M C 1.492 177.898 176.300 0.177 0.000 1.082 229 M CA 0.524 55.980 55.300 0.261 0.000 1.077 229 M CB -1.193 31.503 32.600 0.161 0.000 1.477 229 M HN 0.459 nan 8.290 nan 0.000 0.529 230 S N -0.063 115.746 115.700 0.181 0.000 2.556 230 S HA -0.006 4.464 4.470 -0.000 0.000 0.216 230 S C 0.539 175.234 174.600 0.157 0.000 0.970 230 S CA -0.444 57.838 58.200 0.137 0.000 0.912 230 S CB -0.062 63.200 63.200 0.103 0.000 0.790 230 S HN 0.453 nan 8.310 nan 0.000 0.504 231 D N 1.729 122.259 120.400 0.217 0.000 2.455 231 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 231 D C 0.634 177.007 176.300 0.122 0.000 1.138 231 D CA 0.881 54.993 54.000 0.187 0.000 0.877 231 D CB 1.196 42.153 40.800 0.262 0.000 1.187 231 D HN 0.385 nan 8.370 nan 0.000 0.451 232 T N -0.130 114.464 114.554 0.067 0.000 3.209 232 T HA 0.103 4.453 4.350 -0.000 0.000 0.295 232 T C 1.150 175.828 174.700 -0.036 0.000 0.977 232 T CA -0.527 61.566 62.100 -0.011 0.000 0.922 232 T CB 0.420 69.273 68.868 -0.025 0.000 1.152 232 T HN 0.361 nan 8.240 nan 0.000 0.527 233 E N 1.596 121.782 120.200 -0.023 0.000 2.086 233 E HA -0.112 4.238 4.350 -0.000 0.000 0.200 233 E C 1.857 178.408 176.600 -0.081 0.000 1.012 233 E CA 1.479 57.854 56.400 -0.042 0.000 0.812 233 E CB -0.262 29.418 29.700 -0.033 0.000 0.743 233 E HN 0.571 nan 8.360 nan 0.000 0.453 234 L N -0.278 120.849 121.223 -0.160 0.000 2.046 234 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 234 L C 2.644 179.516 176.870 0.004 0.000 1.077 234 L CA 1.464 56.140 54.840 -0.273 0.000 0.747 234 L CB -0.623 41.172 42.059 -0.440 0.000 0.896 234 L HN 0.224 nan 8.230 nan 0.000 0.432 235 H N 0.395 119.378 119.070 -0.146 0.000 2.357 235 H HA -0.162 4.394 4.556 -0.000 0.000 0.301 235 H C 1.798 177.094 175.328 -0.052 0.000 1.082 235 H CA 1.831 57.781 56.048 -0.163 0.000 1.342 235 H CB 0.056 29.484 29.762 -0.556 0.000 1.389 235 H HN 0.243 nan 8.280 nan 0.000 0.511 236 D N -0.077 120.284 120.400 -0.065 0.000 2.269 236 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 236 D C 2.143 178.431 176.300 -0.020 0.000 0.963 236 D CA 0.551 54.509 54.000 -0.069 0.000 0.864 236 D CB -0.010 40.773 40.800 -0.028 0.000 0.936 236 D HN 0.423 nan 8.370 nan 0.000 0.505 237 L N 0.192 121.449 121.223 0.057 0.000 2.240 237 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 237 L C 2.379 179.442 176.870 0.323 0.000 1.106 237 L CA 0.178 55.116 54.840 0.163 0.000 0.793 237 L CB -0.090 42.125 42.059 0.260 0.000 0.927 237 L HN -0.004 nan 8.230 nan 0.000 0.446 238 L N 0.013 121.418 121.223 0.304 0.000 2.012 238 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 238 L C -0.175 176.809 176.870 0.190 0.000 1.073 238 L CA 1.617 56.634 54.840 0.295 0.000 0.748 238 L CB -1.760 40.368 42.059 0.114 0.000 0.891 238 L HN 0.223 nan 8.230 nan 0.000 0.431 239 P HA -0.225 nan 4.420 nan 0.000 0.215 239 P C 1.538 178.920 177.300 0.136 0.000 1.153 239 P CA 1.439 64.580 63.100 0.069 0.000 0.853 239 P CB -0.051 31.664 31.700 0.025 0.000 0.788 240 F N -1.359 118.571 119.950 -0.034 0.000 2.259 240 F HA -0.037 4.489 4.527 -0.000 0.000 0.298 240 F C 1.948 177.707 175.800 -0.068 0.000 1.088 240 F CA 1.116 59.056 58.000 -0.100 0.000 1.358 240 F CB -0.822 38.047 39.000 -0.218 0.000 1.040 240 F HN -0.187 nan 8.300 nan 0.000 0.505 241 F N 0.287 120.282 119.950 0.074 0.000 2.259 241 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 241 F C 2.422 178.297 175.800 0.125 0.000 1.088 241 F CA 1.115 59.173 58.000 0.096 0.000 1.358 241 F CB -0.312 38.840 39.000 0.254 0.000 1.040 241 F HN -0.059 nan 8.300 nan 0.000 0.505 242 E N 0.513 120.837 120.200 0.207 0.000 2.058 242 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 242 E C 2.161 178.763 176.600 0.003 0.000 0.997 242 E CA 1.546 57.979 56.400 0.056 0.000 0.801 242 E CB -0.224 29.489 29.700 0.022 0.000 0.746 242 E HN 0.404 nan 8.360 nan 0.000 0.450 243 Q N -0.067 119.714 119.800 -0.033 0.000 2.030 243 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 243 Q C 2.269 178.200 176.000 -0.116 0.000 0.986 243 Q CA 1.783 57.536 55.803 -0.084 0.000 0.843 243 Q CB -0.218 28.453 28.738 -0.112 0.000 0.904 243 Q HN 0.362 nan 8.270 nan 0.000 0.420 244 L N 0.801 121.905 121.223 -0.198 0.000 2.127 244 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 244 L C 2.596 179.499 176.870 0.055 0.000 1.089 244 L CA 1.338 56.095 54.840 -0.138 0.000 0.757 244 L CB -0.466 41.456 42.059 -0.229 0.000 0.899 244 L HN 0.354 nan 8.230 nan 0.000 0.434 245 S N -0.629 115.157 115.700 0.143 0.000 2.547 245 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 245 S C 1.812 176.395 174.600 -0.029 0.000 0.980 245 S CA 0.574 58.814 58.200 0.067 0.000 0.941 245 S CB -0.241 62.813 63.200 -0.244 0.000 0.763 245 S HN 0.447 nan 8.310 nan 0.000 0.532 246 R N 0.787 121.268 120.500 -0.032 0.000 2.397 246 R HA 0.274 4.614 4.340 -0.000 0.000 0.241 246 R C 0.400 176.680 176.300 -0.032 0.000 0.914 246 R CA 0.236 56.311 56.100 -0.041 0.000 1.071 246 R CB 0.757 31.030 30.300 -0.045 0.000 1.116 246 R HN 0.522 nan 8.270 nan 0.000 0.524 247 V N -1.589 118.307 119.914 -0.031 0.000 2.997 247 V HA 0.227 4.347 4.120 -0.000 0.000 0.311 247 V C 0.576 176.654 176.094 -0.025 0.000 1.066 247 V CA -0.524 61.758 62.300 -0.030 0.000 1.039 247 V CB 1.501 33.299 31.823 -0.041 0.000 1.081 247 V HN -0.093 nan 8.190 nan 0.000 0.467 248 D N 0.275 120.662 120.400 -0.020 0.000 2.213 248 D HA 0.097 4.736 4.640 -0.000 0.000 0.205 248 D C 0.131 176.415 176.300 -0.027 0.000 0.961 248 D CA 1.410 55.399 54.000 -0.018 0.000 0.853 248 D CB 0.265 41.060 40.800 -0.008 0.000 0.967 248 D HN 0.810 nan 8.370 nan 0.000 0.496 249 D N -0.156 120.227 120.400 -0.029 0.000 2.788 249 D HA 0.053 4.693 4.640 -0.000 0.000 0.247 249 D C 1.323 177.574 176.300 -0.082 0.000 1.236 249 D CA -0.500 53.468 54.000 -0.052 0.000 0.898 249 D CB 2.214 43.025 40.800 0.017 0.000 1.401 249 D HN -0.149 nan 8.370 nan 0.000 0.549 250 V N 2.754 122.552 119.914 -0.193 0.000 2.720 250 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 250 V C 1.717 177.751 176.094 -0.100 0.000 1.082 250 V CA 1.148 63.334 62.300 -0.190 0.000 1.101 250 V CB -1.386 30.276 31.823 -0.268 0.000 0.693 250 V HN 0.595 nan 8.190 nan 0.000 0.479 251 Y N 2.425 122.729 120.300 0.005 0.000 2.352 251 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 251 Y C 3.064 178.974 175.900 0.016 0.000 1.136 251 Y CA 1.237 59.346 58.100 0.015 0.000 1.227 251 Y CB -0.249 38.223 38.460 0.020 0.000 0.991 251 Y HN 0.501 nan 8.280 nan 0.000 0.545 252 S N -0.825 114.965 115.700 0.149 0.000 2.419 252 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 252 S C 1.770 176.416 174.600 0.077 0.000 1.016 252 S CA 1.344 59.600 58.200 0.093 0.000 0.974 252 S CB -0.910 62.323 63.200 0.056 0.000 0.786 252 S HN 0.201 nan 8.310 nan 0.000 0.492 253 V N 1.466 121.420 119.914 0.067 0.000 2.436 253 V HA 0.182 4.301 4.120 -0.000 0.000 0.240 253 V C 2.364 178.529 176.094 0.118 0.000 1.040 253 V CA 1.019 63.365 62.300 0.076 0.000 1.052 253 V CB -0.603 31.233 31.823 0.023 0.000 0.707 253 V HN 0.422 nan 8.190 nan 0.000 0.469 254 L N 0.707 122.004 121.223 0.124 0.000 2.376 254 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 254 L C 1.205 178.158 176.870 0.139 0.000 1.133 254 L CA 0.889 55.815 54.840 0.143 0.000 0.816 254 L CB -0.471 41.671 42.059 0.139 0.000 0.933 254 L HN 0.610 nan 8.230 nan 0.000 0.449 255 R N 0.588 121.176 120.500 0.147 0.000 3.122 255 R HA -0.178 4.162 4.340 -0.000 0.000 0.262 255 R C -0.460 175.871 176.300 0.052 0.000 1.035 255 R CA 0.717 56.878 56.100 0.100 0.000 0.685 255 R CB -2.316 28.023 30.300 0.064 0.000 1.254 255 R HN 0.609 nan 8.270 nan 0.000 0.398 256 Q N 0.000 119.812 119.800 0.020 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.692 55.803 -0.184 0.000 1.022 256 Q CB 0.000 28.550 28.738 -0.314 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481