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 2mcp_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFS DFYMEWVRQP PGKRLEWIAA DATA SEQUENCE SRNKGNKYTT EYSASVKGRF IVSRDTSQSI LYLQMNALRA EDTAIYYcAR DATA SEQUENCE NYYGSTWYFD VWGAGTTVTV SSESARNPTI YPLTLPPALS SDPVIIGcLI DATA SEQUENCE HDYFPSGTMN VTWGKSGKDI TTVNFPPALA SGGRYTMSNQ LTLPAVEcPE DATA SEQUENCE GESVKcSVQH DSNPVQELDV Nc 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.648 176.600 0.079 0.000 1.382 1 E CA 0.000 56.427 56.400 0.046 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 V N 2.207 122.174 119.914 0.089 0.000 2.372 2 V HA 0.345 4.465 4.120 0.000 0.000 0.261 2 V C -0.021 176.153 176.094 0.134 0.000 1.055 2 V CA 0.108 62.510 62.300 0.169 0.000 0.930 2 V CB 0.853 32.707 31.823 0.052 0.000 1.031 2 V HN 0.122 nan 8.190 nan 0.000 0.479 3 K N 5.501 126.001 120.400 0.166 0.000 2.316 3 K HA 0.698 5.018 4.320 0.000 0.000 0.251 3 K C -1.402 175.276 176.600 0.130 0.000 0.934 3 K CA -0.752 55.602 56.287 0.112 0.000 0.802 3 K CB 2.323 34.858 32.500 0.058 0.000 1.171 3 K HN 0.465 nan 8.250 nan 0.000 0.426 4 L N 2.971 124.255 121.223 0.101 0.000 2.409 4 L HA 0.529 4.869 4.340 0.000 0.000 0.272 4 L C -1.004 175.900 176.870 0.056 0.000 0.980 4 L CA -1.121 53.763 54.840 0.073 0.000 0.826 4 L CB 2.037 44.133 42.059 0.060 0.000 1.268 4 L HN 0.267 nan 8.230 nan 0.000 0.407 5 V N 3.780 123.709 119.914 0.025 0.000 2.482 5 V HA 0.302 4.423 4.120 0.000 0.000 0.295 5 V C -0.378 175.739 176.094 0.037 0.000 1.026 5 V CA -0.509 61.815 62.300 0.040 0.000 0.856 5 V CB 2.226 34.065 31.823 0.026 0.000 1.001 5 V HN 0.786 nan 8.190 nan 0.000 0.424 6 E N 4.250 124.500 120.200 0.083 0.000 2.248 6 E HA 0.767 5.117 4.350 0.000 0.000 0.272 6 E C -0.472 176.191 176.600 0.106 0.000 1.008 6 E CA -0.484 55.996 56.400 0.134 0.000 0.856 6 E CB 2.327 32.175 29.700 0.245 0.000 1.120 6 E HN 0.582 nan 8.360 nan 0.000 0.397 7 S N -0.310 115.452 115.700 0.103 0.000 2.656 7 S HA 0.665 5.136 4.470 0.000 0.000 0.273 7 S C -0.135 174.478 174.600 0.022 0.000 1.168 7 S CA -0.177 58.051 58.200 0.048 0.000 0.817 7 S CB 1.345 64.560 63.200 0.026 0.000 1.146 7 S HN 1.359 nan 8.310 nan 0.000 0.475 8 G N -0.330 108.461 108.800 -0.015 0.000 3.115 8 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 8 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 8 G C 0.189 175.032 174.900 -0.094 0.000 1.012 8 G CA -0.141 44.928 45.100 -0.052 0.000 0.929 8 G HN 2.082 nan 8.290 nan 0.000 0.413 9 G N -0.172 108.573 108.800 -0.093 0.000 2.655 9 G HA2 1.025 4.985 3.960 0.000 0.000 0.296 9 G HA3 1.025 4.985 3.960 0.000 0.000 0.296 9 G C 0.241 175.082 174.900 -0.099 0.000 1.485 9 G CA 1.188 46.219 45.100 -0.115 0.000 0.869 9 G HN 2.471 nan 8.290 nan 0.000 0.540 10 G N -0.514 108.228 108.800 -0.096 0.000 2.512 10 G HA2 0.518 4.478 3.960 0.000 0.000 0.181 10 G HA3 0.518 4.478 3.960 0.000 0.000 0.181 10 G C -1.550 173.317 174.900 -0.055 0.000 1.173 10 G CA -0.413 44.631 45.100 -0.093 0.000 0.988 10 G HN 1.294 nan 8.290 nan 0.000 0.485 11 L N 0.852 122.059 121.223 -0.026 0.000 2.453 11 L HA 0.642 4.982 4.340 0.000 0.000 0.272 11 L C -0.047 176.834 176.870 0.019 0.000 1.182 11 L CA -0.053 54.812 54.840 0.042 0.000 0.858 11 L CB 1.058 43.184 42.059 0.111 0.000 1.120 11 L HN 0.560 nan 8.230 nan 0.000 0.474 12 V N 4.433 124.368 119.914 0.035 0.000 2.817 12 V HA 0.295 4.415 4.120 0.000 0.000 0.303 12 V C -0.374 175.742 176.094 0.036 0.000 1.151 12 V CA -0.958 61.348 62.300 0.010 0.000 0.929 12 V CB 1.660 33.464 31.823 -0.031 0.000 1.030 12 V HN 0.695 nan 8.190 nan 0.000 0.427 13 Q N 3.699 123.514 119.800 0.025 0.000 2.327 13 Q HA 0.336 4.676 4.340 0.000 0.000 0.254 13 Q C -2.393 173.619 176.000 0.021 0.000 0.952 13 Q CA -1.658 54.161 55.803 0.028 0.000 0.884 13 Q CB 1.657 30.404 28.738 0.015 0.000 1.224 13 Q HN 0.435 nan 8.270 nan 0.000 0.422 14 P HA -0.074 nan 4.420 nan 0.000 0.264 14 P C 0.369 177.677 177.300 0.014 0.000 1.183 14 P CA 1.069 64.185 63.100 0.027 0.000 0.763 14 P CB 0.415 32.133 31.700 0.030 0.000 0.807 15 G N 1.474 110.282 108.800 0.013 0.000 2.268 15 G HA2 -0.188 3.772 3.960 0.000 0.000 0.240 15 G HA3 -0.188 3.772 3.960 0.000 0.000 0.240 15 G C 0.724 175.619 174.900 -0.007 0.000 1.010 15 G CA -0.033 45.069 45.100 0.003 0.000 0.618 15 G HN 0.890 nan 8.290 nan 0.000 0.516 16 G N -0.214 108.580 108.800 -0.010 0.000 2.647 16 G HA2 0.548 4.508 3.960 0.000 0.000 0.271 16 G HA3 0.548 4.508 3.960 0.000 0.000 0.271 16 G C 0.146 175.019 174.900 -0.046 0.000 1.300 16 G CA 1.066 46.149 45.100 -0.028 0.000 0.997 16 G HN 1.310 nan 8.290 nan 0.000 0.533 17 S N -1.737 113.919 115.700 -0.073 0.000 2.618 17 S HA 0.733 5.203 4.470 0.000 0.000 0.277 17 S C -0.904 173.607 174.600 -0.148 0.000 1.138 17 S CA -0.582 57.549 58.200 -0.115 0.000 0.844 17 S CB 1.872 65.009 63.200 -0.105 0.000 1.127 17 S HN 0.531 nan 8.310 nan 0.000 0.474 18 L N 0.792 121.886 121.223 -0.216 0.000 2.568 18 L HA 0.616 4.956 4.340 0.000 0.000 0.257 18 L C -1.041 175.664 176.870 -0.275 0.000 1.024 18 L CA -0.629 54.069 54.840 -0.237 0.000 0.854 18 L CB 2.622 44.511 42.059 -0.283 0.000 1.460 18 L HN 0.597 nan 8.230 nan 0.000 0.409 19 R N 1.839 122.203 120.500 -0.227 0.000 2.545 19 R HA 0.516 4.856 4.340 0.000 0.000 0.289 19 R C -1.461 174.754 176.300 -0.141 0.000 1.327 19 R CA -0.429 55.555 56.100 -0.193 0.000 1.040 19 R CB 1.063 31.275 30.300 -0.147 0.000 1.176 19 R HN 0.495 nan 8.270 nan 0.000 0.518 20 L N 2.280 123.361 121.223 -0.238 0.000 2.395 20 L HA 0.430 4.770 4.340 0.000 0.000 0.269 20 L C 0.116 177.012 176.870 0.043 0.000 1.133 20 L CA -0.025 54.706 54.840 -0.182 0.000 0.812 20 L CB 1.609 43.395 42.059 -0.455 0.000 1.125 20 L HN 0.659 nan 8.230 nan 0.000 0.452 21 S N 1.282 117.082 115.700 0.167 0.000 2.570 21 S HA 0.488 4.958 4.470 0.000 0.000 0.286 21 S C -0.986 173.737 174.600 0.206 0.000 1.099 21 S CA -0.900 57.412 58.200 0.187 0.000 0.913 21 S CB 1.824 65.081 63.200 0.095 0.000 1.085 21 S HN 0.690 nan 8.310 nan 0.000 0.480 22 c N 2.876 121.521 118.600 0.074 0.000 2.356 22 c HA 0.814 5.384 4.570 0.000 0.000 0.324 22 c C 0.406 174.395 174.090 -0.169 0.000 1.167 22 c CA -0.146 56.161 56.329 -0.036 0.000 1.420 22 c CB -0.769 41.638 42.510 -0.171 0.000 2.036 22 c HN 1.156 nan 8.230 nan 0.000 0.435 23 A N 5.221 127.959 122.820 -0.138 0.000 2.343 23 A HA 0.551 4.871 4.320 0.000 0.000 0.305 23 A C 0.455 177.943 177.584 -0.159 0.000 1.308 23 A CA 0.245 52.170 52.037 -0.186 0.000 0.949 23 A CB 0.113 19.037 19.000 -0.127 0.000 1.148 23 A HN 0.870 nan 8.150 nan 0.000 0.545 24 T N 2.600 117.001 114.554 -0.254 0.000 2.733 24 T HA 0.523 4.873 4.350 0.000 0.000 0.294 24 T C 0.255 174.729 174.700 -0.376 0.000 0.956 24 T CA 0.215 62.183 62.100 -0.219 0.000 0.987 24 T CB 0.185 68.957 68.868 -0.160 0.000 0.920 24 T HN 1.014 nan 8.240 nan 0.000 0.470 25 S N 2.418 117.961 115.700 -0.261 0.000 2.595 25 S HA 0.746 5.216 4.470 0.000 0.000 0.281 25 S C 0.676 175.183 174.600 -0.155 0.000 1.117 25 S CA 0.041 58.079 58.200 -0.269 0.000 0.873 25 S CB 1.698 64.814 63.200 -0.140 0.000 1.108 25 S HN 1.239 nan 8.310 nan 0.000 0.477 26 G N 0.645 109.367 108.800 -0.131 0.000 2.132 26 G HA2 -0.014 3.946 3.960 0.000 0.000 0.228 26 G HA3 -0.014 3.946 3.960 0.000 0.000 0.228 26 G C -0.251 174.733 174.900 0.140 0.000 1.000 26 G CA 0.453 45.567 45.100 0.023 0.000 0.693 26 G HN 2.050 nan 8.290 nan 0.000 0.515 27 F N -3.540 116.413 119.950 0.005 0.000 2.807 27 F HA 0.658 5.185 4.527 0.000 0.000 0.316 27 F C -0.147 175.715 175.800 0.103 0.000 1.162 27 F CA -0.904 57.102 58.000 0.010 0.000 0.910 27 F CB 0.385 39.302 39.000 -0.137 0.000 1.314 27 F HN -0.006 nan 8.300 nan 0.000 0.454 28 T N 3.468 118.299 114.554 0.462 0.000 3.462 28 T HA 0.063 4.413 4.350 0.000 0.000 0.257 28 T C 0.829 175.910 174.700 0.636 0.000 1.015 28 T CA 0.196 62.556 62.100 0.434 0.000 1.135 28 T CB -0.861 68.248 68.868 0.402 0.000 1.061 28 T HN 0.566 nan 8.240 nan 0.000 0.772 29 F N 3.306 123.366 119.950 0.184 0.000 2.087 29 F HA -0.218 4.309 4.527 0.000 0.000 0.299 29 F C 2.153 178.182 175.800 0.381 0.000 1.100 29 F CA 1.626 59.778 58.000 0.254 0.000 1.226 29 F CB -0.468 38.493 39.000 -0.066 0.000 0.983 29 F HN 0.409 nan 8.300 nan 0.000 0.479 30 S N 0.258 116.138 115.700 0.300 0.000 2.672 30 S HA -0.110 4.360 4.470 0.000 0.000 0.250 30 S C 0.127 174.798 174.600 0.118 0.000 0.975 30 S CA 1.003 59.343 58.200 0.233 0.000 0.971 30 S CB -1.043 62.320 63.200 0.272 0.000 0.765 30 S HN 0.749 nan 8.310 nan 0.000 0.543 31 D N -1.061 119.404 120.400 0.107 0.000 3.486 31 D HA 0.156 4.796 4.640 0.000 0.000 0.294 31 D C -0.716 175.406 176.300 -0.296 0.000 1.593 31 D CA -0.457 53.492 54.000 -0.084 0.000 0.776 31 D CB -1.110 39.615 40.800 -0.126 0.000 1.353 31 D HN 0.194 nan 8.370 nan 0.000 0.608 32 F N 0.338 120.288 119.950 -0.000 0.000 2.578 32 F HA 0.436 4.963 4.527 0.000 0.000 0.311 32 F C -0.212 175.628 175.800 0.067 0.000 1.094 32 F CA -1.101 56.916 58.000 0.028 0.000 0.923 32 F CB 1.612 40.598 39.000 -0.025 0.000 1.230 32 F HN -0.218 nan 8.300 nan 0.000 0.450 33 Y N 3.764 124.122 120.300 0.097 0.000 2.442 33 Y HA 0.232 4.782 4.550 0.000 0.000 0.330 33 Y C 0.268 176.148 175.900 -0.033 0.000 1.129 33 Y CA -0.451 57.664 58.100 0.024 0.000 1.365 33 Y CB 0.619 39.112 38.460 0.055 0.000 1.233 33 Y HN 0.261 nan 8.280 nan 0.000 0.529 34 M N 3.719 123.330 119.600 0.018 0.000 2.537 34 M HA 0.362 4.842 4.480 0.000 0.000 0.324 34 M C -0.517 175.705 176.300 -0.130 0.000 1.187 34 M CA -0.882 54.370 55.300 -0.081 0.000 0.993 34 M CB 1.715 34.295 32.600 -0.034 0.000 1.666 34 M HN 0.554 nan 8.290 nan 0.000 0.461 35 E N 0.925 120.941 120.200 -0.307 0.000 2.340 35 E HA 0.407 4.757 4.350 0.000 0.000 0.273 35 E C -1.738 174.669 176.600 -0.321 0.000 0.891 35 E CA -0.272 55.998 56.400 -0.217 0.000 0.757 35 E CB 2.172 31.646 29.700 -0.377 0.000 1.231 35 E HN 0.637 nan 8.360 nan 0.000 0.439 36 W N 1.239 122.541 121.300 0.004 0.000 2.475 36 W HA 0.531 5.191 4.660 0.000 0.000 0.317 36 W C -0.462 176.106 176.519 0.081 0.000 1.046 36 W CA -0.566 56.813 57.345 0.057 0.000 1.215 36 W CB 1.617 31.129 29.460 0.085 0.000 1.335 36 W HN 0.089 nan 8.180 nan 0.000 0.471 37 V N 4.249 124.455 119.914 0.487 0.000 2.789 37 V HA 0.607 4.727 4.120 0.000 0.000 0.311 37 V C -0.490 175.858 176.094 0.424 0.000 1.073 37 V CA -1.216 61.368 62.300 0.474 0.000 0.921 37 V CB 2.153 34.341 31.823 0.610 0.000 1.009 37 V HN 0.592 nan 8.190 nan 0.000 0.426 38 R N 2.676 123.294 120.500 0.196 0.000 2.854 38 R HA 0.825 5.165 4.340 0.000 0.000 0.271 38 R C -0.876 175.445 176.300 0.034 0.000 0.994 38 R CA -0.918 55.079 56.100 -0.172 0.000 0.945 38 R CB 1.737 31.634 30.300 -0.672 0.000 1.194 38 R HN 0.611 nan 8.270 nan 0.000 0.476 39 Q N 1.604 121.381 119.800 -0.039 0.000 2.589 39 Q HA 0.384 4.724 4.340 0.000 0.000 0.245 39 Q C -2.578 173.427 176.000 0.009 0.000 0.931 39 Q CA -2.108 53.738 55.803 0.071 0.000 0.730 39 Q CB 1.905 30.780 28.738 0.230 0.000 1.315 39 Q HN 0.484 nan 8.270 nan 0.000 0.469 40 P HA 0.034 nan 4.420 nan 0.000 0.270 40 P C -2.143 175.176 177.300 0.032 0.000 1.227 40 P CA -0.816 62.296 63.100 0.020 0.000 0.788 40 P CB 0.266 31.984 31.700 0.030 0.000 0.926 41 P HA -0.153 nan 4.420 nan 0.000 0.216 41 P C 0.775 178.095 177.300 0.033 0.000 1.167 41 P CA 2.130 65.248 63.100 0.030 0.000 0.914 41 P CB -0.233 31.486 31.700 0.031 0.000 0.793 42 G N -1.065 107.756 108.800 0.036 0.000 5.001 42 G HA2 0.357 4.317 3.960 0.000 0.000 0.304 42 G HA3 0.357 4.317 3.960 0.000 0.000 0.304 42 G C -0.423 174.499 174.900 0.035 0.000 1.400 42 G CA -0.293 44.827 45.100 0.034 0.000 1.029 42 G HN 0.110 nan 8.290 nan 0.000 0.584 43 K N 0.342 120.765 120.400 0.039 0.000 2.533 43 K HA 0.444 4.764 4.320 0.000 0.000 0.272 43 K C -0.067 176.563 176.600 0.050 0.000 0.985 43 K CA -1.147 55.166 56.287 0.043 0.000 0.876 43 K CB 2.374 34.901 32.500 0.045 0.000 1.452 43 K HN 0.422 nan 8.250 nan 0.000 0.439 44 R N 0.601 121.132 120.500 0.052 0.000 2.863 44 R HA 0.195 4.535 4.340 0.000 0.000 0.273 44 R C -0.257 176.097 176.300 0.090 0.000 1.057 44 R CA -0.507 55.629 56.100 0.059 0.000 1.191 44 R CB -0.080 30.254 30.300 0.056 0.000 1.104 44 R HN 0.377 nan 8.270 nan 0.000 0.519 45 L N 0.430 121.715 121.223 0.104 0.000 2.461 45 L HA 0.099 4.439 4.340 0.000 0.000 0.272 45 L C 0.368 177.355 176.870 0.195 0.000 1.197 45 L CA 0.308 55.255 54.840 0.178 0.000 0.836 45 L CB 0.485 42.662 42.059 0.197 0.000 1.105 45 L HN 0.774 nan 8.230 nan 0.000 0.477 46 E N 2.199 122.538 120.200 0.231 0.000 2.241 46 E HA 0.194 4.544 4.350 0.000 0.000 0.263 46 E C -1.537 175.250 176.600 0.313 0.000 0.882 46 E CA -0.803 55.733 56.400 0.226 0.000 0.769 46 E CB 0.985 30.766 29.700 0.136 0.000 1.185 46 E HN 0.442 nan 8.360 nan 0.000 0.415 47 W N 7.716 129.123 121.300 0.179 0.000 2.272 47 W HA 0.413 5.073 4.660 0.000 0.000 0.318 47 W C -0.199 176.437 176.519 0.195 0.000 1.255 47 W CA -0.309 57.167 57.345 0.218 0.000 1.200 47 W CB 0.625 30.206 29.460 0.202 0.000 1.170 47 W HN 0.711 nan 8.180 nan 0.000 0.549 48 I N 2.690 122.805 120.570 -0.757 0.000 5.247 48 I HA 0.716 4.886 4.170 0.000 0.000 0.240 48 I C 0.726 176.124 176.117 -1.199 0.000 0.809 48 I CA -0.510 60.360 61.300 -0.717 0.000 2.363 48 I CB -0.727 37.212 38.000 -0.101 0.000 1.461 48 I HN 0.416 nan 8.210 nan 0.000 0.496 49 A N 0.911 123.457 122.820 -0.458 0.000 2.249 49 A HA 0.813 5.133 4.320 0.000 0.000 0.281 49 A C -0.132 177.369 177.584 -0.138 0.000 1.127 49 A CA 0.147 52.031 52.037 -0.254 0.000 0.833 49 A CB 0.121 19.229 19.000 0.179 0.000 1.140 49 A HN 1.068 nan 8.150 nan 0.000 0.502 50 A N -0.350 122.470 122.820 -0.001 0.000 2.512 50 A HA 0.601 4.921 4.320 0.000 0.000 0.294 50 A C -0.391 177.168 177.584 -0.042 0.000 1.054 50 A CA 0.051 52.173 52.037 0.142 0.000 0.756 50 A CB 0.797 20.029 19.000 0.387 0.000 1.293 50 A HN 1.149 nan 8.150 nan 0.000 0.395 51 S N 0.597 116.275 115.700 -0.036 0.000 2.722 51 S HA 0.838 5.308 4.470 0.000 0.000 0.292 51 S C 0.074 174.507 174.600 -0.278 0.000 1.135 51 S CA -0.571 57.585 58.200 -0.074 0.000 1.003 51 S CB 0.960 64.180 63.200 0.034 0.000 1.067 51 S HN 0.712 nan 8.310 nan 0.000 0.546 52 R N 0.897 121.227 120.500 -0.284 0.000 2.867 52 R HA 0.368 4.708 4.340 0.000 0.000 0.268 52 R C -0.584 175.515 176.300 -0.336 0.000 1.014 52 R CA -0.857 54.855 56.100 -0.647 0.000 0.946 52 R CB 1.279 31.135 30.300 -0.740 0.000 1.208 52 R HN 0.880 nan 8.270 nan 0.000 0.477 53 N N 1.085 119.620 118.700 -0.276 0.000 2.479 53 N HA -0.024 4.716 4.740 0.000 0.000 0.257 53 N C -0.271 174.893 175.510 -0.577 0.000 1.232 53 N CA -0.428 52.478 53.050 -0.240 0.000 0.920 53 N CB 0.997 39.421 38.487 -0.105 0.000 1.105 53 N HN 0.213 nan 8.380 nan 0.000 0.444 54 K N 1.489 121.401 120.400 -0.813 0.000 2.360 54 K HA 0.005 4.325 4.320 0.000 0.000 0.225 54 K C 0.134 176.486 176.600 -0.413 0.000 1.246 54 K CA -0.001 55.676 56.287 -1.018 0.000 1.198 54 K CB -0.874 31.333 32.500 -0.487 0.000 1.348 54 K HN 0.877 nan 8.250 nan 0.000 0.232 55 G N 1.577 110.168 108.800 -0.348 0.000 2.512 55 G HA2 -0.085 3.876 3.960 0.000 0.000 0.193 55 G HA3 -0.085 3.876 3.960 0.000 0.000 0.193 55 G C 0.109 174.923 174.900 -0.143 0.000 1.278 55 G CA -0.307 44.683 45.100 -0.185 0.000 0.722 55 G HN 0.560 nan 8.290 nan 0.000 0.925 56 N N 0.317 118.912 118.700 -0.174 0.000 2.636 56 N HA 0.174 4.914 4.740 0.000 0.000 0.287 56 N C -0.725 174.702 175.510 -0.138 0.000 1.817 56 N CA -0.663 52.319 53.050 -0.113 0.000 0.842 56 N CB 0.115 38.572 38.487 -0.050 0.000 1.353 56 N HN -0.005 nan 8.380 nan 0.000 0.500 57 K N 0.021 120.315 120.400 -0.177 0.000 7.188 57 K HA -0.226 4.094 4.320 0.000 0.000 0.734 57 K C -0.877 175.647 176.600 -0.126 0.000 2.514 57 K CA 0.432 56.647 56.287 -0.120 0.000 1.818 57 K CB -1.812 30.664 32.500 -0.040 0.000 2.025 57 K HN 0.455 nan 8.250 nan 0.000 0.292 58 Y N 1.269 121.534 120.300 -0.058 0.000 3.438 58 Y HA -0.080 4.470 4.550 0.000 0.000 0.372 58 Y C 1.546 177.397 175.900 -0.082 0.000 0.961 58 Y CA 0.663 58.713 58.100 -0.083 0.000 2.089 58 Y CB -0.494 37.943 38.460 -0.038 0.000 2.350 58 Y HN 0.379 nan 8.280 nan 0.000 0.402 59 T N 0.602 115.148 114.554 -0.013 0.000 2.856 59 T HA 0.217 4.567 4.350 0.000 0.000 0.306 59 T C 0.719 175.368 174.700 -0.085 0.000 1.062 59 T CA 0.085 62.163 62.100 -0.036 0.000 1.083 59 T CB 0.475 69.307 68.868 -0.061 0.000 0.984 59 T HN 0.536 nan 8.240 nan 0.000 0.542 60 T N 0.624 115.127 114.554 -0.084 0.000 2.883 60 T HA 0.796 5.146 4.350 0.000 0.000 0.284 60 T C -1.247 173.323 174.700 -0.216 0.000 1.041 60 T CA -1.019 60.954 62.100 -0.212 0.000 1.007 60 T CB 1.893 70.561 68.868 -0.335 0.000 1.220 60 T HN 0.418 nan 8.240 nan 0.000 0.552 61 E N -0.157 119.817 120.200 -0.377 0.000 2.363 61 E HA 0.390 4.740 4.350 0.000 0.000 0.281 61 E C -1.908 174.515 176.600 -0.296 0.000 0.953 61 E CA -0.487 55.845 56.400 -0.114 0.000 0.778 61 E CB 2.310 32.108 29.700 0.162 0.000 1.220 61 E HN 0.771 nan 8.360 nan 0.000 0.431 62 Y N -0.360 120.024 120.300 0.141 0.000 2.512 62 Y HA 0.305 4.855 4.550 0.000 0.000 0.348 62 Y C 0.669 176.554 175.900 -0.024 0.000 0.990 62 Y CA -0.902 57.165 58.100 -0.055 0.000 1.033 62 Y CB 2.036 40.472 38.460 -0.040 0.000 1.259 62 Y HN 0.398 nan 8.280 nan 0.000 0.461 63 S N 1.223 116.863 115.700 -0.100 0.000 2.568 63 S HA 0.292 4.762 4.470 0.000 0.000 0.282 63 S C 1.303 175.943 174.600 0.067 0.000 1.338 63 S CA 0.085 58.322 58.200 0.063 0.000 1.045 63 S CB 0.947 64.114 63.200 -0.056 0.000 0.873 63 S HN 0.932 nan 8.310 nan 0.000 0.516 64 A N 3.804 126.685 122.820 0.101 0.000 1.940 64 A HA -0.057 4.263 4.320 0.000 0.000 0.219 64 A C 2.311 179.885 177.584 -0.016 0.000 1.176 64 A CA 2.134 54.202 52.037 0.051 0.000 0.631 64 A CB -1.438 17.600 19.000 0.063 0.000 0.814 64 A HN 1.086 nan 8.150 nan 0.000 0.446 65 S N -1.016 114.666 115.700 -0.030 0.000 2.469 65 S HA -0.024 4.446 4.470 0.000 0.000 0.238 65 S C 1.226 175.702 174.600 -0.207 0.000 0.998 65 S CA 1.415 59.564 58.200 -0.085 0.000 0.957 65 S CB -0.029 63.135 63.200 -0.060 0.000 0.764 65 S HN 0.348 nan 8.310 nan 0.000 0.514 66 V N -0.096 119.672 119.914 -0.244 0.000 3.426 66 V HA 0.226 4.346 4.120 0.000 0.000 0.279 66 V C 0.455 176.372 176.094 -0.294 0.000 1.544 66 V CA -0.389 61.639 62.300 -0.452 0.000 1.017 66 V CB 0.228 31.695 31.823 -0.592 0.000 0.821 66 V HN 0.257 nan 8.190 nan 0.000 0.432 67 K N 1.450 121.768 120.400 -0.137 0.000 2.437 67 K HA 0.287 4.607 4.320 0.000 0.000 0.277 67 K C 1.212 177.721 176.600 -0.151 0.000 1.073 67 K CA 1.436 57.663 56.287 -0.100 0.000 1.105 67 K CB -0.079 32.431 32.500 0.016 0.000 0.881 67 K HN 0.416 nan 8.250 nan 0.000 0.475 68 G N 4.247 112.914 108.800 -0.222 0.000 2.339 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.209 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.209 68 G C 0.881 175.701 174.900 -0.133 0.000 1.015 68 G CA 0.195 45.200 45.100 -0.158 0.000 0.635 68 G HN 0.635 nan 8.290 nan 0.000 0.499 69 R N -0.635 119.794 120.500 -0.118 0.000 2.167 69 R HA 0.448 4.788 4.340 0.000 0.000 0.201 69 R C 0.474 176.895 176.300 0.200 0.000 1.024 69 R CA 0.294 56.407 56.100 0.022 0.000 1.053 69 R CB 0.122 30.447 30.300 0.043 0.000 0.987 69 R HN 0.245 nan 8.270 nan 0.000 0.493 70 F N 1.841 121.651 119.950 -0.234 0.000 2.379 70 F HA 0.473 5.000 4.527 0.000 0.000 0.332 70 F C 0.353 175.941 175.800 -0.353 0.000 1.096 70 F CA -2.416 55.443 58.000 -0.236 0.000 1.105 70 F CB 1.099 40.000 39.000 -0.164 0.000 1.189 70 F HN -0.102 nan 8.300 nan 0.000 0.515 71 I N 1.466 122.013 120.570 -0.038 0.000 2.586 71 I HA 0.578 4.748 4.170 0.000 0.000 0.288 71 I C -1.949 174.265 176.117 0.163 0.000 1.147 71 I CA -0.716 60.586 61.300 0.003 0.000 1.047 71 I CB 1.795 39.760 38.000 -0.059 0.000 1.244 71 I HN 0.165 nan 8.210 nan 0.000 0.429 72 V N 6.210 126.359 119.914 0.392 0.000 2.407 72 V HA 0.658 4.778 4.120 0.000 0.000 0.278 72 V C 0.394 176.647 176.094 0.264 0.000 1.037 72 V CA -0.002 62.492 62.300 0.324 0.000 0.900 72 V CB 1.174 33.213 31.823 0.360 0.000 0.983 72 V HN 0.940 nan 8.190 nan 0.000 0.459 73 S N 4.856 120.721 115.700 0.275 0.000 2.697 73 S HA 0.913 5.383 4.470 0.000 0.000 0.289 73 S C -0.904 173.874 174.600 0.297 0.000 1.149 73 S CA -1.312 57.031 58.200 0.238 0.000 0.850 73 S CB 2.409 65.728 63.200 0.198 0.000 1.151 73 S HN 0.818 nan 8.310 nan 0.000 0.491 74 R N -0.148 120.476 120.500 0.207 0.000 2.564 74 R HA 0.548 4.888 4.340 0.000 0.000 0.284 74 R C -2.078 174.299 176.300 0.129 0.000 1.031 74 R CA -0.654 55.562 56.100 0.192 0.000 0.904 74 R CB 1.123 31.586 30.300 0.272 0.000 1.199 74 R HN 0.586 nan 8.270 nan 0.000 0.443 75 D N 3.030 123.489 120.400 0.098 0.000 2.494 75 D HA -0.008 4.632 4.640 0.000 0.000 0.217 75 D C 1.128 177.413 176.300 -0.024 0.000 1.153 75 D CA -0.212 53.837 54.000 0.082 0.000 0.954 75 D CB 1.253 42.159 40.800 0.176 0.000 1.034 75 D HN 0.692 nan 8.370 nan 0.000 0.518 76 T N 0.254 114.822 114.554 0.024 0.000 2.803 76 T HA -0.259 4.091 4.350 0.000 0.000 0.269 76 T C 1.865 176.594 174.700 0.047 0.000 1.052 76 T CA 1.804 63.956 62.100 0.086 0.000 1.136 76 T CB -0.370 68.528 68.868 0.051 0.000 0.864 76 T HN 0.271 nan 8.240 nan 0.000 0.467 77 S N 1.139 116.847 115.700 0.013 0.000 2.383 77 S HA -0.108 4.362 4.470 0.000 0.000 0.227 77 S C 2.107 176.683 174.600 -0.039 0.000 1.026 77 S CA 0.939 59.140 58.200 0.002 0.000 0.981 77 S CB -0.556 62.647 63.200 0.005 0.000 0.818 77 S HN 0.699 nan 8.310 nan 0.000 0.472 78 Q N 0.363 120.115 119.800 -0.081 0.000 2.247 78 Q HA 0.294 4.634 4.340 0.000 0.000 0.204 78 Q C -0.431 175.406 176.000 -0.271 0.000 0.872 78 Q CA 0.210 55.931 55.803 -0.137 0.000 0.951 78 Q CB 0.483 29.161 28.738 -0.099 0.000 1.099 78 Q HN 0.635 nan 8.270 nan 0.000 0.501 79 S N 0.381 115.846 115.700 -0.393 0.000 3.706 79 S HA -0.181 4.290 4.470 0.000 0.000 0.363 79 S C -0.180 173.796 174.600 -1.040 0.000 0.999 79 S CA 0.528 58.230 58.200 -0.829 0.000 1.143 79 S CB -1.821 61.058 63.200 -0.535 0.000 0.902 79 S HN 0.352 nan 8.310 nan 0.000 0.476 80 I N 0.589 120.614 120.570 -0.908 0.000 2.530 80 I HA 0.671 4.841 4.170 0.000 0.000 0.297 80 I C -0.219 175.480 176.117 -0.697 0.000 1.011 80 I CA -0.893 59.959 61.300 -0.747 0.000 1.107 80 I CB 1.732 39.338 38.000 -0.657 0.000 1.285 80 I HN 0.225 nan 8.210 nan 0.000 0.436 81 L N 6.774 127.737 121.223 -0.433 0.000 2.305 81 L HA 0.548 4.889 4.340 0.000 0.000 0.284 81 L C -1.423 175.470 176.870 0.038 0.000 1.013 81 L CA -0.010 54.804 54.840 -0.043 0.000 0.819 81 L CB 0.509 42.654 42.059 0.144 0.000 1.227 81 L HN 0.319 nan 8.230 nan 0.000 0.417 82 Y N 4.834 125.321 120.300 0.312 0.000 2.419 82 Y HA 0.676 5.226 4.550 0.000 0.000 0.328 82 Y C -0.486 175.525 175.900 0.184 0.000 1.162 82 Y CA -0.714 57.519 58.100 0.222 0.000 1.174 82 Y CB 1.787 40.289 38.460 0.070 0.000 1.228 82 Y HN 0.551 nan 8.280 nan 0.000 0.473 83 L N 2.748 123.983 121.223 0.020 0.000 2.504 83 L HA 0.429 4.769 4.340 0.000 0.000 0.265 83 L C -1.209 175.434 176.870 -0.378 0.000 0.975 83 L CA -0.657 53.933 54.840 -0.417 0.000 0.864 83 L CB 1.394 42.674 42.059 -1.298 0.000 1.212 83 L HN 0.630 nan 8.230 nan 0.000 0.416 84 Q N 5.032 124.679 119.800 -0.255 0.000 2.337 84 Q HA 0.498 4.838 4.340 0.000 0.000 0.255 84 Q C -1.255 174.502 176.000 -0.406 0.000 0.997 84 Q CA 0.342 55.984 55.803 -0.268 0.000 0.925 84 Q CB 1.081 29.725 28.738 -0.157 0.000 1.212 84 Q HN 0.700 nan 8.270 nan 0.000 0.436 85 M N 4.447 123.716 119.600 -0.552 0.000 2.080 85 M HA 0.393 4.873 4.480 0.000 0.000 0.350 85 M C -0.823 175.290 176.300 -0.312 0.000 1.143 85 M CA -0.427 54.401 55.300 -0.787 0.000 1.064 85 M CB 0.861 32.840 32.600 -1.034 0.000 1.429 85 M HN 0.492 nan 8.290 nan 0.000 0.418 86 N N 2.085 120.735 118.700 -0.084 0.000 2.443 86 N HA 0.546 5.286 4.740 0.000 0.000 0.295 86 N C -0.192 175.356 175.510 0.063 0.000 1.076 86 N CA -0.061 52.980 53.050 -0.015 0.000 0.919 86 N CB 1.814 40.295 38.487 -0.010 0.000 1.176 86 N HN 0.822 nan 8.380 nan 0.000 0.487 87 A N 1.496 124.328 122.820 0.021 0.000 2.251 87 A HA -0.199 4.121 4.320 0.000 0.000 0.283 87 A C 0.046 177.675 177.584 0.075 0.000 1.415 87 A CA 0.356 52.413 52.037 0.033 0.000 0.742 87 A CB -1.985 17.029 19.000 0.023 0.000 1.151 87 A HN 0.598 nan 8.150 nan 0.000 0.354 88 L N 1.109 122.372 121.223 0.067 0.000 2.452 88 L HA 0.555 4.895 4.340 0.000 0.000 0.267 88 L C 1.233 178.149 176.870 0.076 0.000 1.188 88 L CA -0.055 54.847 54.840 0.103 0.000 0.821 88 L CB 0.562 42.653 42.059 0.055 0.000 1.102 88 L HN 0.826 nan 8.230 nan 0.000 0.470 89 R N 1.226 121.780 120.500 0.090 0.000 2.905 89 R HA 0.641 4.981 4.340 0.000 0.000 0.260 89 R C 0.305 176.654 176.300 0.081 0.000 1.086 89 R CA -0.550 55.590 56.100 0.067 0.000 0.978 89 R CB 1.093 31.422 30.300 0.048 0.000 1.215 89 R HN 0.526 nan 8.270 nan 0.000 0.480 90 A N 0.805 123.669 122.820 0.072 0.000 1.969 90 A HA -0.175 4.145 4.320 0.000 0.000 0.218 90 A C 1.647 179.283 177.584 0.086 0.000 1.169 90 A CA 1.634 53.721 52.037 0.083 0.000 0.635 90 A CB -0.717 18.329 19.000 0.077 0.000 0.810 90 A HN 0.868 nan 8.150 nan 0.000 0.445 91 E N 0.360 120.603 120.200 0.073 0.000 2.333 91 E HA -0.165 4.185 4.350 0.000 0.000 0.198 91 E C 0.595 177.251 176.600 0.094 0.000 1.007 91 E CA 1.117 57.558 56.400 0.068 0.000 0.845 91 E CB -0.283 29.443 29.700 0.044 0.000 0.766 91 E HN 0.452 nan 8.360 nan 0.000 0.507 92 D N 0.934 121.416 120.400 0.137 0.000 2.347 92 D HA -0.030 4.610 4.640 0.000 0.000 0.215 92 D C -0.038 176.423 176.300 0.270 0.000 0.976 92 D CA 0.612 54.757 54.000 0.241 0.000 0.884 92 D CB -0.138 40.853 40.800 0.320 0.000 0.915 92 D HN 0.079 nan 8.370 nan 0.000 0.526 93 T N 1.373 116.031 114.554 0.174 0.000 2.784 93 T HA 0.470 4.821 4.350 0.000 0.000 0.291 93 T C 0.235 175.011 174.700 0.127 0.000 0.942 93 T CA -0.032 62.162 62.100 0.157 0.000 1.161 93 T CB 0.801 69.731 68.868 0.103 0.000 0.885 93 T HN 0.138 nan 8.240 nan 0.000 0.534 94 A N 3.638 126.557 122.820 0.166 0.000 2.522 94 A HA 0.560 4.881 4.320 0.000 0.000 0.291 94 A C -1.296 176.328 177.584 0.066 0.000 1.039 94 A CA -0.917 51.136 52.037 0.028 0.000 0.643 94 A CB 0.867 19.782 19.000 -0.141 0.000 1.310 94 A HN 0.611 nan 8.150 nan 0.000 0.436 95 I N 1.409 121.937 120.570 -0.070 0.000 2.416 95 I HA 0.256 4.426 4.170 0.000 0.000 0.288 95 I C -0.913 175.053 176.117 -0.252 0.000 1.051 95 I CA 0.280 61.499 61.300 -0.135 0.000 1.375 95 I CB 0.024 37.858 38.000 -0.277 0.000 1.407 95 I HN 0.533 nan 8.210 nan 0.000 0.516 96 Y N 6.430 126.624 120.300 -0.177 0.000 2.360 96 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 96 Y C -0.374 175.560 175.900 0.057 0.000 1.039 96 Y CA -0.503 57.619 58.100 0.037 0.000 1.109 96 Y CB 1.223 39.760 38.460 0.128 0.000 1.201 96 Y HN 0.315 nan 8.280 nan 0.000 0.458 97 Y N 1.202 121.822 120.300 0.533 0.000 2.462 97 Y HA 0.563 5.113 4.550 0.000 0.000 0.346 97 Y C -0.193 175.826 175.900 0.198 0.000 0.976 97 Y CA -1.362 56.986 58.100 0.413 0.000 1.044 97 Y CB 1.609 40.390 38.460 0.536 0.000 1.230 97 Y HN 0.720 nan 8.280 nan 0.000 0.455 98 c N 0.997 119.600 118.600 0.004 0.000 2.382 98 c HA 1.019 5.589 4.570 0.000 0.000 0.327 98 c C -0.176 173.656 174.090 -0.430 0.000 1.250 98 c CA -0.499 55.450 56.329 -0.634 0.000 1.707 98 c CB 0.039 41.872 42.510 -1.128 0.000 2.272 98 c HN 1.026 nan 8.230 nan 0.000 0.506 99 A N 3.770 126.205 122.820 -0.642 0.000 2.515 99 A HA 0.889 5.209 4.320 0.000 0.000 0.296 99 A C -0.779 176.384 177.584 -0.701 0.000 1.094 99 A CA -0.740 50.793 52.037 -0.839 0.000 0.718 99 A CB 1.341 19.384 19.000 -1.596 0.000 1.307 99 A HN 1.046 nan 8.150 nan 0.000 0.408 100 R N 1.479 121.628 120.500 -0.584 0.000 2.295 100 R HA 0.287 4.627 4.340 0.000 0.000 0.324 100 R C -1.363 174.744 176.300 -0.322 0.000 0.968 100 R CA -0.473 55.405 56.100 -0.370 0.000 0.837 100 R CB 0.634 30.704 30.300 -0.383 0.000 1.133 100 R HN 0.680 nan 8.270 nan 0.000 0.450 101 N N 4.213 122.816 118.700 -0.162 0.000 2.645 101 N HA 0.039 4.779 4.740 0.000 0.000 0.233 101 N C -1.295 174.356 175.510 0.235 0.000 1.058 101 N CA -0.237 52.864 53.050 0.086 0.000 0.942 101 N CB 0.060 38.628 38.487 0.135 0.000 1.210 101 N HN 0.475 nan 8.380 nan 0.000 0.512 102 Y N 2.891 123.164 120.300 -0.046 0.000 2.326 102 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 102 Y C -0.913 174.855 175.900 -0.220 0.000 1.240 102 Y CA -0.111 57.909 58.100 -0.134 0.000 1.365 102 Y CB 0.571 38.798 38.460 -0.388 0.000 1.289 102 Y HN 0.475 nan 8.280 nan 0.000 0.548 103 Y N 5.049 124.781 120.300 -0.946 0.000 2.332 103 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 103 Y C -0.172 175.251 175.900 -0.795 0.000 1.054 103 Y CA -0.180 57.317 58.100 -1.004 0.000 1.119 103 Y CB 1.392 38.664 38.460 -1.980 0.000 1.168 103 Y HN 0.705 nan 8.280 nan 0.000 0.439 104 G N 1.558 109.863 108.800 -0.826 0.000 2.463 104 G HA2 0.071 4.031 3.960 0.000 0.000 0.211 104 G HA3 0.071 4.031 3.960 0.000 0.000 0.211 104 G C 0.567 174.988 174.900 -0.799 0.000 1.881 104 G CA 0.479 45.276 45.100 -0.505 0.000 0.722 104 G HN 0.539 nan 8.290 nan 0.000 0.709 105 S N -0.554 114.893 115.700 -0.422 0.000 2.427 105 S HA 0.203 4.673 4.470 0.000 0.000 0.224 105 S C 1.220 175.632 174.600 -0.314 0.000 1.047 105 S CA 1.178 59.186 58.200 -0.319 0.000 0.953 105 S CB -0.061 63.066 63.200 -0.122 0.000 0.824 105 S HN 0.753 nan 8.310 nan 0.000 0.502 106 T N -0.653 113.802 114.554 -0.165 0.000 2.858 106 T HA 0.596 4.946 4.350 0.000 0.000 0.285 106 T C -2.033 172.798 174.700 0.218 0.000 1.052 106 T CA -1.026 61.146 62.100 0.119 0.000 1.009 106 T CB 0.870 69.859 68.868 0.201 0.000 1.241 106 T HN 0.351 nan 8.240 nan 0.000 0.542 107 W N 1.640 123.161 121.300 0.368 0.000 2.520 107 W HA 0.689 5.349 4.660 0.000 0.000 0.323 107 W C -0.939 175.751 176.519 0.285 0.000 1.062 107 W CA -0.369 57.110 57.345 0.223 0.000 1.215 107 W CB 1.008 30.520 29.460 0.086 0.000 1.340 107 W HN 0.849 nan 8.180 nan 0.000 0.516 108 Y N -1.164 119.396 120.300 0.432 0.000 2.702 108 Y HA 0.517 5.068 4.550 0.000 0.000 0.336 108 Y C -1.585 174.578 175.900 0.438 0.000 1.203 108 Y CA -2.829 55.447 58.100 0.293 0.000 1.072 108 Y CB 0.617 39.189 38.460 0.187 0.000 1.327 108 Y HN 0.344 nan 8.280 nan 0.000 0.456 109 F N 3.330 123.421 119.950 0.234 0.000 2.350 109 F HA 0.168 4.696 4.527 0.000 0.000 0.365 109 F C 1.091 176.987 175.800 0.160 0.000 1.122 109 F CA -0.656 57.366 58.000 0.037 0.000 1.139 109 F CB 1.004 39.889 39.000 -0.193 0.000 1.220 109 F HN 0.864 nan 8.300 nan 0.000 0.499 110 D N 2.405 122.925 120.400 0.199 0.000 2.103 110 D HA -0.129 4.511 4.640 0.000 0.000 0.199 110 D C 0.285 176.667 176.300 0.137 0.000 0.978 110 D CA 1.163 55.265 54.000 0.170 0.000 0.829 110 D CB 0.401 41.181 40.800 -0.032 0.000 0.981 110 D HN 0.277 nan 8.370 nan 0.000 0.464 111 V N 0.316 120.246 119.914 0.027 0.000 2.531 111 V HA 0.424 4.544 4.120 0.000 0.000 0.301 111 V C -1.581 174.529 176.094 0.026 0.000 1.034 111 V CA -0.858 61.477 62.300 0.057 0.000 0.865 111 V CB 1.751 33.544 31.823 -0.050 0.000 0.995 111 V HN 0.155 nan 8.190 nan 0.000 0.424 112 W N 3.478 124.791 121.300 0.021 0.000 2.647 112 W HA 0.776 5.436 4.660 0.000 0.000 0.353 112 W C 0.743 177.294 176.519 0.053 0.000 1.080 112 W CA -0.045 57.315 57.345 0.026 0.000 1.208 112 W CB 1.686 31.143 29.460 -0.004 0.000 1.396 112 W HN 0.782 nan 8.180 nan 0.000 0.573 113 G N 0.044 109.066 108.800 0.371 0.000 2.563 113 G HA2 0.455 4.415 3.960 0.000 0.000 0.283 113 G HA3 0.455 4.415 3.960 0.000 0.000 0.283 113 G C 0.425 175.563 174.900 0.397 0.000 1.309 113 G CA -0.058 45.222 45.100 0.301 0.000 1.022 113 G HN 0.669 nan 8.290 nan 0.000 0.501 114 A N -1.745 121.259 122.820 0.307 0.000 2.081 114 A HA 0.568 4.888 4.320 0.000 0.000 0.214 114 A C 1.458 179.232 177.584 0.316 0.000 1.158 114 A CA 1.530 53.732 52.037 0.274 0.000 0.724 114 A CB -0.768 18.326 19.000 0.158 0.000 0.826 114 A HN 2.533 nan 8.150 nan 0.000 0.463 115 G N -2.364 106.599 108.800 0.272 0.000 2.663 115 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 115 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 115 G C -0.301 174.611 174.900 0.021 0.000 1.288 115 G CA -0.007 45.081 45.100 -0.020 0.000 0.836 115 G HN 1.438 nan 8.290 nan 0.000 0.584 116 T N -0.346 114.204 114.554 -0.008 0.000 3.172 116 T HA 0.655 5.005 4.350 0.000 0.000 0.320 116 T C 0.043 174.763 174.700 0.033 0.000 1.085 116 T CA 0.656 62.772 62.100 0.027 0.000 1.052 116 T CB 1.051 69.957 68.868 0.065 0.000 1.107 116 T HN 1.324 nan 8.240 nan 0.000 0.458 117 T N 3.750 118.306 114.554 0.002 0.000 2.832 117 T HA 0.570 4.920 4.350 0.000 0.000 0.296 117 T C -0.172 174.528 174.700 0.001 0.000 0.968 117 T CA -0.565 61.544 62.100 0.015 0.000 1.107 117 T CB 1.027 69.882 68.868 -0.021 0.000 0.916 117 T HN 0.531 nan 8.240 nan 0.000 0.517 118 V N 3.765 123.714 119.914 0.057 0.000 2.409 118 V HA 0.388 4.508 4.120 0.000 0.000 0.290 118 V C -0.021 176.103 176.094 0.050 0.000 1.017 118 V CA -0.912 61.392 62.300 0.006 0.000 0.841 118 V CB 1.717 33.482 31.823 -0.097 0.000 1.003 118 V HN 1.034 nan 8.190 nan 0.000 0.426 119 T N 3.978 118.537 114.554 0.009 0.000 2.756 119 T HA 0.484 4.834 4.350 0.000 0.000 0.290 119 T C -0.184 174.551 174.700 0.059 0.000 0.985 119 T CA -0.446 61.670 62.100 0.027 0.000 0.955 119 T CB 1.490 70.335 68.868 -0.037 0.000 0.930 119 T HN 0.294 nan 8.240 nan 0.000 0.451 120 V N 3.624 123.588 119.914 0.084 0.000 2.304 120 V HA 0.605 4.725 4.120 0.000 0.000 0.269 120 V C 0.209 176.375 176.094 0.120 0.000 1.036 120 V CA -0.282 62.069 62.300 0.084 0.000 0.840 120 V CB 0.758 32.627 31.823 0.078 0.000 1.036 120 V HN 0.944 nan 8.190 nan 0.000 0.466 121 S N 2.775 118.564 115.700 0.148 0.000 2.546 121 S HA 0.377 4.847 4.470 0.000 0.000 0.274 121 S C 1.072 175.744 174.600 0.120 0.000 1.121 121 S CA 0.192 58.505 58.200 0.188 0.000 0.887 121 S CB 2.234 65.676 63.200 0.404 0.000 1.094 121 S HN 0.741 nan 8.310 nan 0.000 0.474 122 S N 2.539 118.280 115.700 0.067 0.000 2.383 122 S HA 0.010 4.481 4.470 0.000 0.000 0.227 122 S C 0.745 175.318 174.600 -0.045 0.000 1.026 122 S CA 1.209 59.415 58.200 0.009 0.000 0.981 122 S CB -0.512 62.685 63.200 -0.005 0.000 0.818 122 S HN 0.763 nan 8.310 nan 0.000 0.472 123 E N 1.352 121.480 120.200 -0.120 0.000 2.563 123 E HA 0.268 4.618 4.350 0.000 0.000 0.260 123 E C -0.109 176.346 176.600 -0.242 0.000 1.391 123 E CA 0.620 56.808 56.400 -0.352 0.000 1.079 123 E CB 0.529 29.636 29.700 -0.987 0.000 0.984 123 E HN 0.528 nan 8.360 nan 0.000 0.563 124 S N -0.390 115.114 115.700 -0.328 0.000 2.541 124 S HA 0.734 5.204 4.470 0.000 0.000 0.280 124 S C -0.709 173.934 174.600 0.073 0.000 1.112 124 S CA -0.644 57.521 58.200 -0.059 0.000 0.925 124 S CB 1.622 64.795 63.200 -0.046 0.000 1.067 124 S HN 0.684 nan 8.310 nan 0.000 0.479 125 A N 1.601 124.557 122.820 0.227 0.000 2.587 125 A HA 0.505 4.825 4.320 0.000 0.000 0.233 125 A C 0.448 178.155 177.584 0.205 0.000 1.049 125 A CA 0.255 52.466 52.037 0.290 0.000 0.754 125 A CB -0.229 18.889 19.000 0.196 0.000 0.977 125 A HN 0.978 nan 8.150 nan 0.000 0.509 126 R N 2.243 122.901 120.500 0.264 0.000 2.531 126 R HA 0.222 4.562 4.340 0.000 0.000 0.293 126 R C -0.929 175.512 176.300 0.235 0.000 1.124 126 R CA -0.139 56.079 56.100 0.197 0.000 0.945 126 R CB 0.651 31.057 30.300 0.177 0.000 1.195 126 R HN 0.927 nan 8.270 nan 0.000 0.433 127 N N 5.436 124.233 118.700 0.161 0.000 2.508 127 N HA 0.193 4.933 4.740 0.000 0.000 0.264 127 N C -2.173 173.400 175.510 0.105 0.000 1.216 127 N CA -1.219 51.909 53.050 0.131 0.000 0.943 127 N CB 0.716 39.244 38.487 0.068 0.000 1.113 127 N HN 0.422 nan 8.380 nan 0.000 0.447 128 P HA -0.024 nan 4.420 nan 0.000 0.271 128 P C -0.523 176.756 177.300 -0.034 0.000 1.233 128 P CA 0.034 63.148 63.100 0.022 0.000 0.789 128 P CB 0.587 32.162 31.700 -0.208 0.000 0.951 129 T N 0.851 115.363 114.554 -0.069 0.000 2.864 129 T HA 0.417 4.767 4.350 0.000 0.000 0.299 129 T C -0.145 174.303 174.700 -0.420 0.000 1.011 129 T CA -0.876 61.085 62.100 -0.231 0.000 0.975 129 T CB -0.201 68.537 68.868 -0.216 0.000 0.962 129 T HN 0.094 nan 8.240 nan 0.000 0.448 130 I N 5.492 125.867 120.570 -0.326 0.000 2.337 130 I HA 0.297 4.467 4.170 0.000 0.000 0.291 130 I C -0.674 175.303 176.117 -0.234 0.000 1.046 130 I CA -0.653 60.501 61.300 -0.244 0.000 1.324 130 I CB -0.428 37.490 38.000 -0.136 0.000 1.409 130 I HN 0.620 nan 8.210 nan 0.000 0.494 131 Y N 7.234 127.555 120.300 0.035 0.000 2.377 131 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 131 Y C -2.076 173.848 175.900 0.041 0.000 1.011 131 Y CA -3.295 54.819 58.100 0.023 0.000 1.093 131 Y CB 1.203 39.660 38.460 -0.005 0.000 1.201 131 Y HN 0.413 nan 8.280 nan 0.000 0.455 132 P HA 0.240 nan 4.420 nan 0.000 0.278 132 P C -0.879 176.507 177.300 0.145 0.000 1.238 132 P CA -0.170 63.025 63.100 0.159 0.000 0.794 132 P CB 1.433 33.208 31.700 0.125 0.000 0.955 133 L N 2.448 123.763 121.223 0.153 0.000 2.324 133 L HA 0.417 4.757 4.340 0.000 0.000 0.274 133 L C 0.333 177.260 176.870 0.095 0.000 1.012 133 L CA 0.030 54.940 54.840 0.117 0.000 0.859 133 L CB 1.368 43.510 42.059 0.137 0.000 1.224 133 L HN 0.355 nan 8.230 nan 0.000 0.429 134 T N 3.319 117.911 114.554 0.063 0.000 2.896 134 T HA 0.623 4.973 4.350 0.000 0.000 0.297 134 T C -0.706 174.010 174.700 0.026 0.000 1.108 134 T CA -0.429 61.699 62.100 0.046 0.000 1.004 134 T CB 2.192 71.091 68.868 0.051 0.000 1.159 134 T HN 0.247 nan 8.240 nan 0.000 0.499 135 L N 3.642 124.877 121.223 0.019 0.000 2.333 135 L HA 0.476 4.816 4.340 0.000 0.000 0.280 135 L C -2.164 174.712 176.870 0.009 0.000 1.004 135 L CA -2.224 52.622 54.840 0.010 0.000 0.820 135 L CB 2.029 44.092 42.059 0.007 0.000 1.247 135 L HN 0.431 nan 8.230 nan 0.000 0.416 136 P HA 0.157 nan 4.420 nan 0.000 0.271 136 P C -2.459 174.844 177.300 0.004 0.000 1.216 136 P CA -1.454 61.649 63.100 0.005 0.000 0.771 136 P CB -0.114 31.587 31.700 0.002 0.000 0.864 137 P HA 0.076 nan 4.420 nan 0.000 0.232 137 P C 0.050 177.351 177.300 0.002 0.000 1.606 137 P CA 0.902 64.004 63.100 0.003 0.000 1.105 137 P CB -0.748 30.955 31.700 0.004 0.000 1.919 138 A N 0.511 123.332 122.820 0.001 0.000 2.504 138 A HA 0.238 4.559 4.320 0.000 0.000 0.233 138 A C 0.687 178.271 177.584 -0.001 0.000 1.079 138 A CA -0.067 51.970 52.037 -0.000 0.000 1.080 138 A CB -0.371 18.629 19.000 -0.000 0.000 1.144 138 A HN 0.310 nan 8.150 nan 0.000 0.491 139 L N -0.942 120.281 121.223 -0.000 0.000 3.316 139 L HA 0.287 4.627 4.340 0.000 0.000 0.300 139 L C 0.992 177.861 176.870 -0.001 0.000 1.128 139 L CA 0.484 55.324 54.840 -0.001 0.000 1.111 139 L CB 0.527 42.586 42.059 -0.001 0.000 1.687 139 L HN 0.240 nan 8.230 nan 0.000 0.594 140 S N -0.165 115.535 115.700 -0.001 0.000 2.481 140 S HA 0.216 4.687 4.470 0.000 0.000 0.276 140 S C 0.970 175.568 174.600 -0.003 0.000 1.247 140 S CA -0.121 58.078 58.200 -0.003 0.000 1.053 140 S CB 1.333 64.532 63.200 -0.002 0.000 0.925 140 S HN 0.163 nan 8.310 nan 0.000 0.491 141 S N 2.816 118.513 115.700 -0.005 0.000 2.492 141 S HA 0.133 4.603 4.470 0.000 0.000 0.218 141 S C -0.353 174.243 174.600 -0.006 0.000 1.016 141 S CA 0.500 58.698 58.200 -0.005 0.000 0.916 141 S CB -0.397 62.801 63.200 -0.004 0.000 0.791 141 S HN 1.033 nan 8.310 nan 0.000 0.513 142 D N 1.414 121.809 120.400 -0.009 0.000 7.414 142 D HA -0.096 4.544 4.640 0.000 0.000 0.249 142 D C -2.668 173.625 176.300 -0.012 0.000 2.075 142 D CA -0.169 53.825 54.000 -0.011 0.000 1.907 142 D CB -0.341 40.454 40.800 -0.008 0.000 0.774 142 D HN 0.168 nan 8.370 nan 0.000 0.482 143 P HA 0.190 nan 4.420 nan 0.000 0.270 143 P C 0.160 177.445 177.300 -0.025 0.000 1.227 143 P CA -0.544 62.542 63.100 -0.023 0.000 0.788 143 P CB 0.367 32.050 31.700 -0.029 0.000 0.926 144 V N 1.239 121.134 119.914 -0.031 0.000 3.003 144 V HA 0.269 4.389 4.120 0.000 0.000 0.305 144 V C 0.710 176.775 176.094 -0.049 0.000 1.078 144 V CA -0.376 61.904 62.300 -0.032 0.000 1.083 144 V CB 0.327 32.133 31.823 -0.030 0.000 1.039 144 V HN 0.344 nan 8.190 nan 0.000 0.481 145 I N 3.841 124.385 120.570 -0.042 0.000 2.498 145 I HA 0.597 4.767 4.170 0.000 0.000 0.290 145 I C -0.375 175.713 176.117 -0.048 0.000 1.032 145 I CA -0.168 61.102 61.300 -0.051 0.000 1.073 145 I CB 1.619 39.605 38.000 -0.022 0.000 1.251 145 I HN 0.703 nan 8.210 nan 0.000 0.426 146 I N 3.799 124.313 120.570 -0.092 0.000 3.102 146 I HA 0.913 5.083 4.170 0.000 0.000 0.310 146 I C -0.904 175.182 176.117 -0.052 0.000 1.246 146 I CA -0.234 61.033 61.300 -0.054 0.000 0.979 146 I CB 2.713 40.667 38.000 -0.076 0.000 1.267 146 I HN 0.653 nan 8.210 nan 0.000 0.451 147 G N 2.779 111.673 108.800 0.156 0.000 2.548 147 G HA2 0.531 4.491 3.960 0.000 0.000 0.301 147 G HA3 0.531 4.491 3.960 0.000 0.000 0.301 147 G C -2.274 172.916 174.900 0.483 0.000 1.349 147 G CA -0.410 44.901 45.100 0.351 0.000 0.792 147 G HN 0.697 nan 8.290 nan 0.000 0.481 148 c N 0.942 119.801 118.600 0.430 0.000 2.381 148 c HA 0.595 5.165 4.570 0.000 0.000 0.328 148 c C -0.096 174.110 174.090 0.194 0.000 1.190 148 c CA -0.758 55.714 56.329 0.237 0.000 1.369 148 c CB 0.553 43.108 42.510 0.074 0.000 2.029 148 c HN 0.715 nan 8.230 nan 0.000 0.448 149 L N 6.106 127.436 121.223 0.177 0.000 2.283 149 L HA 0.526 4.866 4.340 0.000 0.000 0.287 149 L C -0.520 176.443 176.870 0.155 0.000 1.073 149 L CA 0.446 55.400 54.840 0.189 0.000 0.822 149 L CB 0.154 42.339 42.059 0.211 0.000 1.186 149 L HN 0.656 nan 8.230 nan 0.000 0.436 150 I N 5.322 125.989 120.570 0.162 0.000 2.291 150 I HA 0.197 4.367 4.170 0.000 0.000 0.290 150 I C -0.545 175.742 176.117 0.284 0.000 1.050 150 I CA -0.462 60.907 61.300 0.116 0.000 1.245 150 I CB 0.732 38.736 38.000 0.007 0.000 1.405 150 I HN 0.610 nan 8.210 nan 0.000 0.478 151 H N 5.131 124.268 119.070 0.112 0.000 2.538 151 H HA 0.243 4.800 4.556 0.000 0.000 0.353 151 H C -0.551 174.869 175.328 0.153 0.000 1.109 151 H CA -0.292 55.847 56.048 0.152 0.000 1.192 151 H CB 1.300 31.138 29.762 0.126 0.000 1.555 151 H HN 0.649 nan 8.280 nan 0.000 0.518 152 D N 2.796 122.942 120.400 -0.423 0.000 3.133 152 D HA -0.223 4.417 4.640 0.000 0.000 0.239 152 D C -1.504 174.788 176.300 -0.014 0.000 1.136 152 D CA 1.663 55.451 54.000 -0.354 0.000 0.898 152 D CB -1.034 39.482 40.800 -0.473 0.000 0.959 152 D HN 0.512 nan 8.370 nan 0.000 0.415 153 Y N -0.050 120.248 120.300 -0.005 0.000 2.605 153 Y HA 0.832 5.382 4.550 0.000 0.000 0.343 153 Y C -1.264 174.793 175.900 0.263 0.000 1.036 153 Y CA -1.746 56.402 58.100 0.080 0.000 1.065 153 Y CB 1.332 39.773 38.460 -0.032 0.000 1.288 153 Y HN 0.068 nan 8.280 nan 0.000 0.481 154 F N 2.404 122.553 119.950 0.332 0.000 2.654 154 F HA 0.642 5.169 4.527 0.000 0.000 0.314 154 F C -2.993 173.027 175.800 0.366 0.000 1.116 154 F CA -2.032 56.150 58.000 0.302 0.000 1.017 154 F CB 2.204 41.288 39.000 0.141 0.000 1.285 154 F HN 0.408 nan 8.300 nan 0.000 0.448 155 P HA 0.355 nan 4.420 nan 0.000 0.312 155 P C -0.172 177.102 177.300 -0.043 0.000 1.308 155 P CA -0.114 62.473 63.100 -0.854 0.000 0.743 155 P CB 0.851 32.044 31.700 -0.844 0.000 1.364 156 S N -1.591 113.942 115.700 -0.278 0.000 2.336 156 S HA 0.145 4.615 4.470 0.000 0.000 0.216 156 S C 1.667 176.321 174.600 0.090 0.000 1.032 156 S CA 0.740 58.803 58.200 -0.229 0.000 0.973 156 S CB -1.891 60.783 63.200 -0.876 0.000 0.888 156 S HN 0.795 nan 8.310 nan 0.000 0.455 157 G N 1.499 110.268 108.800 -0.052 0.000 2.698 157 G HA2 -0.308 3.652 3.960 0.000 0.000 0.337 157 G HA3 -0.308 3.652 3.960 0.000 0.000 0.337 157 G C 0.035 174.950 174.900 0.025 0.000 1.286 157 G CA 0.949 46.038 45.100 -0.018 0.000 1.000 157 G HN 0.720 nan 8.290 nan 0.000 0.547 158 T N 0.317 114.906 114.554 0.058 0.000 2.812 158 T HA 0.591 4.941 4.350 0.000 0.000 0.282 158 T C -0.482 174.288 174.700 0.117 0.000 0.990 158 T CA 0.088 62.222 62.100 0.057 0.000 0.960 158 T CB 1.271 70.150 68.868 0.017 0.000 0.948 158 T HN 0.654 nan 8.240 nan 0.000 0.438 159 M N 5.014 124.644 119.600 0.050 0.000 2.053 159 M HA 0.485 4.965 4.480 0.000 0.000 0.297 159 M C -0.994 175.296 176.300 -0.017 0.000 0.921 159 M CA -0.662 54.629 55.300 -0.016 0.000 0.918 159 M CB 0.837 33.352 32.600 -0.141 0.000 1.499 159 M HN 0.397 nan 8.290 nan 0.000 0.422 160 N N 3.671 122.361 118.700 -0.016 0.000 2.419 160 N HA 0.687 5.427 4.740 0.000 0.000 0.277 160 N C -1.907 173.583 175.510 -0.033 0.000 1.006 160 N CA -0.387 52.657 53.050 -0.010 0.000 0.923 160 N CB 1.213 39.699 38.487 -0.002 0.000 1.140 160 N HN 0.440 nan 8.380 nan 0.000 0.488 161 V N 1.900 121.805 119.914 -0.016 0.000 2.588 161 V HA 0.647 4.767 4.120 0.000 0.000 0.304 161 V C -0.143 175.950 176.094 -0.001 0.000 1.042 161 V CA -0.857 61.415 62.300 -0.047 0.000 0.877 161 V CB 1.276 33.077 31.823 -0.037 0.000 0.996 161 V HN 0.833 nan 8.190 nan 0.000 0.425 162 T N -0.098 114.406 114.554 -0.084 0.000 2.906 162 T HA 0.747 5.097 4.350 0.000 0.000 0.295 162 T C -1.288 173.345 174.700 -0.111 0.000 1.061 162 T CA -0.631 61.474 62.100 0.009 0.000 1.000 162 T CB 1.850 70.725 68.868 0.012 0.000 1.103 162 T HN 0.502 nan 8.240 nan 0.000 0.486 163 W N 0.018 121.319 121.300 0.002 0.000 2.647 163 W HA 0.633 5.293 4.660 0.000 0.000 0.353 163 W C 0.988 177.510 176.519 0.005 0.000 1.080 163 W CA -1.024 56.324 57.345 0.006 0.000 1.208 163 W CB 1.416 30.881 29.460 0.009 0.000 1.396 163 W HN 0.996 nan 8.180 nan 0.000 0.573 164 G N 1.802 110.753 108.800 0.252 0.000 3.530 164 G HA2 0.310 4.270 3.960 0.000 0.000 0.269 164 G HA3 0.310 4.270 3.960 0.000 0.000 0.269 164 G C -0.434 174.553 174.900 0.144 0.000 1.314 164 G CA 0.057 45.243 45.100 0.143 0.000 1.441 164 G HN 0.181 nan 8.290 nan 0.000 0.595 165 K N -0.129 120.369 120.400 0.163 0.000 2.557 165 K HA 0.546 4.867 4.320 0.000 0.000 0.257 165 K C -0.937 175.709 176.600 0.076 0.000 0.933 165 K CA -0.422 55.925 56.287 0.100 0.000 0.820 165 K CB 1.910 34.463 32.500 0.088 0.000 1.330 165 K HN 0.177 nan 8.250 nan 0.000 0.432 166 S N 0.229 115.956 115.700 0.044 0.000 2.588 166 S HA 0.960 5.430 4.470 0.000 0.000 0.269 166 S C -0.342 174.267 174.600 0.015 0.000 1.157 166 S CA -0.502 57.716 58.200 0.029 0.000 0.824 166 S CB 1.732 64.956 63.200 0.038 0.000 1.126 166 S HN 1.069 nan 8.310 nan 0.000 0.464 167 G N 0.728 109.532 108.800 0.007 0.000 2.302 167 G HA2 0.158 4.118 3.960 0.000 0.000 0.264 167 G HA3 0.158 4.118 3.960 0.000 0.000 0.264 167 G C -0.179 174.719 174.900 -0.004 0.000 1.335 167 G CA -0.181 44.920 45.100 0.003 0.000 0.982 167 G HN 0.733 nan 8.290 nan 0.000 0.473 168 K N -0.258 120.139 120.400 -0.005 0.000 1.992 168 K HA -0.083 4.237 4.320 0.000 0.000 0.227 168 K C 0.656 177.248 176.600 -0.014 0.000 1.016 168 K CA 1.470 57.752 56.287 -0.008 0.000 1.059 168 K CB -0.435 32.060 32.500 -0.007 0.000 0.752 168 K HN 0.514 nan 8.250 nan 0.000 0.449 169 D N 0.533 120.923 120.400 -0.016 0.000 2.342 169 D HA 0.164 4.804 4.640 0.000 0.000 0.260 169 D C -1.288 174.993 176.300 -0.032 0.000 1.278 169 D CA 0.196 54.182 54.000 -0.023 0.000 0.910 169 D CB -0.196 40.590 40.800 -0.022 0.000 1.079 169 D HN 0.200 nan 8.370 nan 0.000 0.496 170 I N 2.456 123.001 120.570 -0.042 0.000 2.784 170 I HA 0.051 4.221 4.170 0.000 0.000 0.279 170 I C -0.623 175.454 176.117 -0.068 0.000 1.613 170 I CA -0.360 60.903 61.300 -0.062 0.000 1.161 170 I CB 1.490 39.458 38.000 -0.054 0.000 1.576 170 I HN 0.077 nan 8.210 nan 0.000 0.414 171 T N 3.841 118.340 114.554 -0.092 0.000 2.855 171 T HA 0.806 5.156 4.350 0.000 0.000 0.281 171 T C -0.351 174.271 174.700 -0.130 0.000 1.007 171 T CA -0.542 61.505 62.100 -0.087 0.000 1.009 171 T CB 1.701 70.528 68.868 -0.068 0.000 0.983 171 T HN 0.528 nan 8.240 nan 0.000 0.455 172 T N 2.104 116.599 114.554 -0.098 0.000 2.848 172 T HA 0.630 4.980 4.350 0.000 0.000 0.285 172 T C -0.822 173.829 174.700 -0.083 0.000 0.995 172 T CA -0.627 61.417 62.100 -0.093 0.000 0.970 172 T CB 1.369 70.233 68.868 -0.007 0.000 0.976 172 T HN 0.339 nan 8.240 nan 0.000 0.441 173 V N 3.629 123.489 119.914 -0.091 0.000 2.482 173 V HA 0.484 4.604 4.120 0.000 0.000 0.295 173 V C -0.927 175.025 176.094 -0.238 0.000 1.026 173 V CA -1.010 61.141 62.300 -0.248 0.000 0.856 173 V CB 1.724 33.357 31.823 -0.317 0.000 1.001 173 V HN 0.778 nan 8.190 nan 0.000 0.424 174 N N 4.056 122.589 118.700 -0.279 0.000 2.476 174 N HA 0.591 5.331 4.740 0.000 0.000 0.257 174 N C -0.918 174.452 175.510 -0.233 0.000 0.970 174 N CA -0.272 52.717 53.050 -0.102 0.000 0.938 174 N CB 1.298 39.788 38.487 0.005 0.000 1.144 174 N HN 0.448 nan 8.380 nan 0.000 0.500 175 F N 2.246 122.242 119.950 0.078 0.000 2.384 175 F HA 0.420 4.948 4.527 0.000 0.000 0.338 175 F C -1.353 174.489 175.800 0.070 0.000 1.103 175 F CA -1.734 56.307 58.000 0.069 0.000 1.157 175 F CB 0.432 39.476 39.000 0.073 0.000 1.167 175 F HN 0.301 nan 8.300 nan 0.000 0.529 176 P HA 0.111 nan 4.420 nan 0.000 0.271 176 P C -2.521 174.875 177.300 0.161 0.000 1.233 176 P CA -1.075 62.108 63.100 0.138 0.000 0.789 176 P CB -0.376 31.383 31.700 0.098 0.000 0.951 177 P HA 0.248 nan 4.420 nan 0.000 0.271 177 P C -1.173 176.222 177.300 0.158 0.000 1.218 177 P CA -0.041 63.132 63.100 0.122 0.000 0.780 177 P CB 0.503 32.179 31.700 -0.040 0.000 0.901 178 A N 3.586 126.536 122.820 0.217 0.000 2.356 178 A HA 0.418 4.738 4.320 0.000 0.000 0.310 178 A C -0.551 177.154 177.584 0.202 0.000 1.075 178 A CA -0.854 51.301 52.037 0.197 0.000 0.746 178 A CB 1.110 20.180 19.000 0.117 0.000 1.221 178 A HN 0.620 nan 8.150 nan 0.000 0.443 179 L N 3.491 124.798 121.223 0.141 0.000 2.385 179 L HA 0.468 4.808 4.340 0.000 0.000 0.281 179 L C 0.738 177.532 176.870 -0.128 0.000 1.106 179 L CA 0.308 55.032 54.840 -0.194 0.000 0.856 179 L CB 0.437 42.405 42.059 -0.151 0.000 1.186 179 L HN 0.948 nan 8.230 nan 0.000 0.453 180 A N 4.689 127.408 122.820 -0.168 0.000 3.037 180 A HA 0.380 4.700 4.320 0.000 0.000 0.192 180 A C 0.349 177.876 177.584 -0.096 0.000 2.048 180 A CA 0.293 52.274 52.037 -0.094 0.000 0.928 180 A CB -0.060 18.890 19.000 -0.084 0.000 1.895 180 A HN 0.782 nan 8.150 nan 0.000 0.777 181 S N -2.073 113.585 115.700 -0.071 0.000 2.601 181 S HA 0.576 5.046 4.470 0.000 0.000 0.312 181 S C 0.201 174.758 174.600 -0.071 0.000 1.107 181 S CA 0.401 58.566 58.200 -0.059 0.000 1.129 181 S CB 0.491 63.674 63.200 -0.028 0.000 0.982 181 S HN 2.270 nan 8.310 nan 0.000 0.469 182 G N 1.554 110.298 108.800 -0.092 0.000 3.259 182 G HA2 0.308 4.269 3.960 0.000 0.000 0.217 182 G HA3 0.308 4.269 3.960 0.000 0.000 0.217 182 G C 0.803 175.621 174.900 -0.137 0.000 0.993 182 G CA 0.162 45.202 45.100 -0.099 0.000 0.836 182 G HN 2.114 nan 8.290 nan 0.000 0.514 183 G N 0.152 108.851 108.800 -0.167 0.000 2.204 183 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 183 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 183 G C 0.061 174.784 174.900 -0.296 0.000 1.062 183 G CA 0.748 45.720 45.100 -0.213 0.000 0.798 183 G HN 0.769 nan 8.290 nan 0.000 0.496 184 R N -1.222 119.078 120.500 -0.332 0.000 2.803 184 R HA 0.626 4.966 4.340 0.000 0.000 0.276 184 R C -0.567 175.414 176.300 -0.532 0.000 0.978 184 R CA -0.862 55.041 56.100 -0.329 0.000 0.939 184 R CB 1.248 31.443 30.300 -0.175 0.000 1.179 184 R HN 0.181 nan 8.270 nan 0.000 0.472 185 Y N -0.128 119.963 120.300 -0.348 0.000 2.354 185 Y HA 0.363 4.913 4.550 0.000 0.000 0.322 185 Y C 0.597 176.166 175.900 -0.553 0.000 1.253 185 Y CA -0.089 57.704 58.100 -0.512 0.000 1.272 185 Y CB 1.739 39.746 38.460 -0.755 0.000 1.255 185 Y HN 0.391 nan 8.280 nan 0.000 0.500 186 T N 3.410 117.922 114.554 -0.070 0.000 2.933 186 T HA 0.650 5.000 4.350 0.000 0.000 0.305 186 T C -0.899 173.925 174.700 0.208 0.000 1.092 186 T CA -0.906 61.252 62.100 0.097 0.000 1.008 186 T CB 1.534 70.487 68.868 0.141 0.000 1.102 186 T HN 0.659 nan 8.240 nan 0.000 0.469 187 M N 0.743 120.518 119.600 0.291 0.000 2.622 187 M HA 0.834 5.315 4.480 0.000 0.000 0.276 187 M C -1.656 174.789 176.300 0.242 0.000 1.265 187 M CA -0.539 54.922 55.300 0.269 0.000 0.850 187 M CB 2.409 35.185 32.600 0.293 0.000 1.720 187 M HN 0.584 nan 8.290 nan 0.000 0.465 188 S N 1.498 117.356 115.700 0.264 0.000 2.546 188 S HA 0.747 5.217 4.470 0.000 0.000 0.274 188 S C -1.466 173.377 174.600 0.405 0.000 1.121 188 S CA -0.827 57.535 58.200 0.271 0.000 0.887 188 S CB 1.568 64.869 63.200 0.167 0.000 1.094 188 S HN 0.930 nan 8.310 nan 0.000 0.474 189 N N 1.350 120.273 118.700 0.371 0.000 2.549 189 N HA 0.290 5.030 4.740 0.000 0.000 0.281 189 N C -1.146 174.631 175.510 0.444 0.000 1.084 189 N CA -0.391 52.907 53.050 0.413 0.000 0.862 189 N CB 1.459 40.169 38.487 0.371 0.000 1.333 189 N HN 0.824 nan 8.380 nan 0.000 0.523 190 Q N 2.215 122.199 119.800 0.307 0.000 2.274 190 Q HA 0.655 4.995 4.340 0.000 0.000 0.260 190 Q C -1.401 174.501 176.000 -0.163 0.000 0.974 190 Q CA -1.020 54.847 55.803 0.107 0.000 0.876 190 Q CB 2.329 31.152 28.738 0.142 0.000 1.297 190 Q HN 0.531 nan 8.270 nan 0.000 0.446 191 L N 1.935 122.873 121.223 -0.475 0.000 2.356 191 L HA 0.612 4.952 4.340 0.000 0.000 0.277 191 L C -1.107 175.537 176.870 -0.375 0.000 0.996 191 L CA -0.060 54.379 54.840 -0.668 0.000 0.822 191 L CB 2.479 43.666 42.059 -1.453 0.000 1.256 191 L HN 0.909 nan 8.230 nan 0.000 0.413 192 T N 6.236 120.640 114.554 -0.249 0.000 2.824 192 T HA 0.790 5.140 4.350 0.000 0.000 0.282 192 T C -0.951 173.669 174.700 -0.132 0.000 0.993 192 T CA -0.422 61.589 62.100 -0.148 0.000 0.967 192 T CB 0.727 69.543 68.868 -0.088 0.000 0.960 192 T HN 0.775 nan 8.240 nan 0.000 0.441 193 L N 1.974 123.136 121.223 -0.101 0.000 2.775 193 L HA 0.793 5.133 4.340 0.000 0.000 0.263 193 L C -3.112 173.729 176.870 -0.049 0.000 1.017 193 L CA -2.688 52.107 54.840 -0.074 0.000 0.891 193 L CB 1.302 43.310 42.059 -0.085 0.000 1.482 193 L HN 0.290 nan 8.230 nan 0.000 0.410 194 P HA 0.040 nan 4.420 nan 0.000 0.261 194 P C 0.548 177.836 177.300 -0.020 0.000 1.183 194 P CA 0.536 63.622 63.100 -0.023 0.000 0.761 194 P CB 1.060 32.750 31.700 -0.017 0.000 0.785 195 A N 4.013 126.823 122.820 -0.016 0.000 2.084 195 A HA -0.171 4.149 4.320 0.000 0.000 0.221 195 A C 1.913 179.493 177.584 -0.007 0.000 1.161 195 A CA 1.767 53.797 52.037 -0.012 0.000 0.653 195 A CB -1.166 17.829 19.000 -0.009 0.000 0.802 195 A HN 0.478 nan 8.150 nan 0.000 0.457 196 V N -0.933 118.977 119.914 -0.006 0.000 3.623 196 V HA 0.079 4.200 4.120 0.000 0.000 0.271 196 V C 1.514 177.608 176.094 -0.001 0.000 1.248 196 V CA 1.630 63.929 62.300 -0.002 0.000 1.156 196 V CB -0.092 31.730 31.823 -0.002 0.000 0.870 196 V HN 0.649 nan 8.190 nan 0.000 0.453 197 E N -1.315 118.883 120.200 -0.004 0.000 2.501 197 E HA 0.239 4.589 4.350 0.000 0.000 0.201 197 E C 0.333 176.933 176.600 0.001 0.000 1.016 197 E CA 0.177 56.576 56.400 -0.002 0.000 0.920 197 E CB 0.472 30.167 29.700 -0.008 0.000 1.023 197 E HN 0.466 nan 8.360 nan 0.000 0.474 198 c N 1.020 119.620 118.600 -0.001 0.000 3.235 198 c HA 0.344 4.914 4.570 0.000 0.000 0.198 198 c C -2.193 171.900 174.090 0.006 0.000 1.527 198 c CA -1.477 54.855 56.329 0.004 0.000 1.167 198 c CB -0.422 42.084 42.510 -0.008 0.000 1.938 198 c HN 0.333 nan 8.230 nan 0.000 0.593 199 P HA 0.036 nan 4.420 nan 0.000 0.248 199 P C -0.041 177.267 177.300 0.013 0.000 1.331 199 P CA 0.875 63.981 63.100 0.009 0.000 0.699 199 P CB 0.430 32.135 31.700 0.010 0.000 1.196 200 E N -2.199 118.009 120.200 0.014 0.000 2.312 200 E HA 0.444 4.794 4.350 0.000 0.000 0.267 200 E C 0.029 176.640 176.600 0.019 0.000 0.894 200 E CA -0.552 55.857 56.400 0.016 0.000 0.773 200 E CB 1.071 30.779 29.700 0.013 0.000 1.241 200 E HN 0.555 nan 8.360 nan 0.000 0.432 201 G N 2.218 111.031 108.800 0.021 0.000 2.337 201 G HA2 -0.302 3.658 3.960 0.000 0.000 0.290 201 G HA3 -0.302 3.658 3.960 0.000 0.000 0.290 201 G C 0.559 175.474 174.900 0.026 0.000 1.003 201 G CA 0.981 46.094 45.100 0.023 0.000 0.825 201 G HN 0.456 nan 8.290 nan 0.000 0.509 202 E N 0.032 120.249 120.200 0.029 0.000 2.275 202 E HA 0.457 4.807 4.350 0.000 0.000 0.239 202 E C 1.386 178.013 176.600 0.045 0.000 0.897 202 E CA 1.398 57.818 56.400 0.033 0.000 1.044 202 E CB -0.083 29.636 29.700 0.031 0.000 1.416 202 E HN 1.571 nan 8.360 nan 0.000 0.513 203 S N -1.683 114.052 115.700 0.057 0.000 3.260 203 S HA -0.058 4.412 4.470 0.000 0.000 0.791 203 S C -0.896 173.766 174.600 0.104 0.000 0.945 203 S CA -0.075 58.174 58.200 0.082 0.000 1.263 203 S CB -1.043 62.202 63.200 0.073 0.000 0.870 203 S HN 0.155 nan 8.310 nan 0.000 0.273 204 V N 1.899 121.912 119.914 0.164 0.000 2.709 204 V HA 0.762 4.882 4.120 0.000 0.000 0.308 204 V C 0.128 176.369 176.094 0.246 0.000 1.062 204 V CA -0.672 61.772 62.300 0.239 0.000 0.901 204 V CB 1.849 33.889 31.823 0.361 0.000 1.003 204 V HN 1.079 nan 8.190 nan 0.000 0.425 205 K N 3.043 123.526 120.400 0.138 0.000 2.159 205 K HA 0.663 4.983 4.320 0.000 0.000 0.266 205 K C -0.420 176.030 176.600 -0.250 0.000 0.975 205 K CA -0.414 55.851 56.287 -0.037 0.000 0.865 205 K CB 1.385 33.862 32.500 -0.039 0.000 1.087 205 K HN 1.032 nan 8.250 nan 0.000 0.446 206 c N 1.143 119.376 118.600 -0.612 0.000 2.411 206 c HA 0.707 5.277 4.570 0.000 0.000 0.330 206 c C -0.388 173.358 174.090 -0.573 0.000 1.224 206 c CA -0.697 54.930 56.329 -1.170 0.000 1.770 206 c CB 0.766 42.080 42.510 -1.993 0.000 2.297 206 c HN 0.648 nan 8.230 nan 0.000 0.507 207 S N 2.083 117.503 115.700 -0.466 0.000 2.478 207 S HA 0.669 5.139 4.470 0.000 0.000 0.312 207 S C -0.348 174.121 174.600 -0.219 0.000 1.094 207 S CA -0.477 57.567 58.200 -0.260 0.000 1.081 207 S CB 1.446 64.544 63.200 -0.169 0.000 1.007 207 S HN 0.859 nan 8.310 nan 0.000 0.475 208 V N 3.188 122.994 119.914 -0.179 0.000 2.394 208 V HA 0.551 4.671 4.120 0.000 0.000 0.282 208 V C -0.035 175.999 176.094 -0.100 0.000 1.031 208 V CA -0.700 61.509 62.300 -0.153 0.000 0.881 208 V CB 1.261 32.974 31.823 -0.183 0.000 0.982 208 V HN 0.852 nan 8.190 nan 0.000 0.451 209 Q N 3.636 123.393 119.800 -0.072 0.000 2.347 209 Q HA 0.335 4.675 4.340 0.000 0.000 0.265 209 Q C -1.670 174.338 176.000 0.014 0.000 1.024 209 Q CA -0.604 55.181 55.803 -0.030 0.000 0.731 209 Q CB 1.289 30.011 28.738 -0.026 0.000 1.245 209 Q HN 0.953 nan 8.270 nan 0.000 0.472 210 H N 4.280 123.282 119.070 -0.115 0.000 2.551 210 H HA 0.283 4.839 4.556 0.000 0.000 0.321 210 H C -0.220 175.060 175.328 -0.081 0.000 1.028 210 H CA 0.414 56.386 56.048 -0.127 0.000 1.215 210 H CB 0.658 30.311 29.762 -0.182 0.000 1.414 210 H HN 0.825 nan 8.280 nan 0.000 0.480 211 D N 1.739 122.034 120.400 -0.175 0.000 3.771 211 D HA -0.288 4.352 4.640 0.000 0.000 0.145 211 D C 0.971 177.193 176.300 -0.130 0.000 0.892 211 D CA 2.846 56.711 54.000 -0.225 0.000 1.080 211 D CB -1.172 39.389 40.800 -0.397 0.000 0.498 211 D HN 0.570 nan 8.370 nan 0.000 0.499 212 S N -0.049 115.567 115.700 -0.140 0.000 2.556 212 S HA 0.147 4.617 4.470 0.000 0.000 0.216 212 S C 0.523 175.079 174.600 -0.073 0.000 0.970 212 S CA -0.309 57.840 58.200 -0.086 0.000 0.912 212 S CB -0.014 63.139 63.200 -0.079 0.000 0.790 212 S HN 0.350 nan 8.310 nan 0.000 0.504 213 N N 3.210 121.857 118.700 -0.088 0.000 2.445 213 N HA 0.454 5.194 4.740 0.000 0.000 0.264 213 N C -2.741 172.750 175.510 -0.032 0.000 1.227 213 N CA -1.619 51.399 53.050 -0.053 0.000 0.963 213 N CB -0.524 37.937 38.487 -0.044 0.000 1.188 213 N HN 0.093 nan 8.380 nan 0.000 0.491 214 P HA 0.030 nan 4.420 nan 0.000 0.270 214 P C -0.300 176.985 177.300 -0.025 0.000 1.227 214 P CA -0.269 62.817 63.100 -0.022 0.000 0.788 214 P CB 0.447 32.135 31.700 -0.019 0.000 0.926 215 V N 1.502 121.398 119.914 -0.031 0.000 2.843 215 V HA 0.070 4.190 4.120 0.000 0.000 0.305 215 V C 0.486 176.550 176.094 -0.049 0.000 1.065 215 V CA 0.353 62.627 62.300 -0.043 0.000 1.116 215 V CB -0.116 31.679 31.823 -0.046 0.000 0.968 215 V HN 0.469 nan 8.190 nan 0.000 0.487 216 Q N 2.555 122.314 119.800 -0.069 0.000 2.304 216 Q HA 0.547 4.887 4.340 0.000 0.000 0.270 216 Q C -1.056 174.879 176.000 -0.108 0.000 1.035 216 Q CA -0.577 55.179 55.803 -0.079 0.000 0.781 216 Q CB 2.586 31.273 28.738 -0.085 0.000 1.261 216 Q HN 0.955 nan 8.270 nan 0.000 0.444 217 E N 2.440 122.579 120.200 -0.101 0.000 2.356 217 E HA 0.666 5.016 4.350 0.000 0.000 0.275 217 E C -1.614 174.920 176.600 -0.110 0.000 0.904 217 E CA -0.981 55.341 56.400 -0.130 0.000 0.757 217 E CB 2.163 31.798 29.700 -0.109 0.000 1.232 217 E HN 0.278 nan 8.360 nan 0.000 0.442 218 L N 0.922 122.064 121.223 -0.135 0.000 2.354 218 L HA 0.554 4.894 4.340 0.000 0.000 0.264 218 L C -1.454 175.374 176.870 -0.070 0.000 1.008 218 L CA -0.416 54.372 54.840 -0.086 0.000 0.819 218 L CB 2.110 44.121 42.059 -0.079 0.000 1.339 218 L HN 0.588 nan 8.230 nan 0.000 0.420 219 D N 2.686 123.078 120.400 -0.013 0.000 2.349 219 D HA 0.419 5.059 4.640 0.000 0.000 0.232 219 D C -1.056 175.283 176.300 0.065 0.000 1.071 219 D CA 0.025 54.040 54.000 0.024 0.000 0.832 219 D CB 1.938 42.753 40.800 0.026 0.000 1.086 219 D HN 0.336 nan 8.370 nan 0.000 0.504 220 V N 2.546 122.532 119.914 0.121 0.000 2.370 220 V HA 0.300 4.420 4.120 0.000 0.000 0.283 220 V C 0.380 176.560 176.094 0.143 0.000 1.023 220 V CA -1.106 61.292 62.300 0.163 0.000 0.857 220 V CB 1.195 33.187 31.823 0.282 0.000 0.985 220 V HN 0.309 nan 8.190 nan 0.000 0.443 221 N N 2.486 121.246 118.700 0.100 0.000 2.513 221 N HA 0.288 5.028 4.740 0.000 0.000 0.268 221 N C 0.228 175.777 175.510 0.066 0.000 1.180 221 N CA -0.294 52.800 53.050 0.073 0.000 0.948 221 N CB 0.502 39.021 38.487 0.054 0.000 1.083 221 N HN 0.785 nan 8.380 nan 0.000 0.455 222 c N 0.000 118.630 118.600 0.050 0.000 2.653 222 c HA 0.000 4.570 4.570 0.000 0.000 0.325 222 c CA 0.000 56.348 56.329 0.032 0.000 1.963 222 c CB 0.000 42.523 42.510 0.021 0.000 2.134 222 c HN 0.000 nan 8.230 nan 0.000 0.568