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 3oi3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 V N 1.040 120.932 119.914 -0.037 0.000 2.913 3 V HA 0.018 4.138 4.120 -0.001 0.000 0.425 3 V C -1.261 174.825 176.094 -0.014 0.000 0.684 3 V CA 0.003 62.284 62.300 -0.032 0.000 1.956 3 V CB -0.004 31.815 31.823 -0.005 0.000 2.454 3 V HN 0.767 nan 8.190 nan 0.000 0.485 4 K N 4.637 125.027 120.400 -0.016 0.000 2.276 4 K HA 0.531 4.850 4.320 -0.001 0.000 0.285 4 K C -0.256 176.394 176.600 0.084 0.000 1.062 4 K CA -0.657 55.608 56.287 -0.036 0.000 0.918 4 K CB 1.122 33.533 32.500 -0.148 0.000 1.055 4 K HN 0.419 nan 8.250 nan 0.000 0.477 5 K N 1.850 122.296 120.400 0.078 0.000 2.126 5 K HA 0.388 4.707 4.320 -0.001 0.000 0.257 5 K C -0.523 176.215 176.600 0.231 0.000 1.007 5 K CA -0.209 56.207 56.287 0.215 0.000 0.928 5 K CB 0.401 32.983 32.500 0.138 0.000 1.013 5 K HN 0.220 nan 8.250 nan 0.000 0.473 6 F N 0.627 120.622 119.950 0.076 0.000 2.522 6 F HA 0.409 4.935 4.527 -0.001 0.000 0.324 6 F C 0.597 176.456 175.800 0.098 0.000 1.077 6 F CA -1.206 56.868 58.000 0.123 0.000 0.944 6 F CB 1.148 40.242 39.000 0.157 0.000 1.175 6 F HN 0.187 nan 8.300 nan 0.000 0.468 7 K N 2.550 123.154 120.400 0.338 0.000 2.344 7 K HA 0.080 4.399 4.320 -0.001 0.000 0.260 7 K C -2.086 174.640 176.600 0.210 0.000 0.988 7 K CA -1.011 55.428 56.287 0.254 0.000 0.909 7 K CB 0.089 32.743 32.500 0.256 0.000 0.968 7 K HN 0.268 nan 8.250 nan 0.000 0.505 8 P HA 0.052 nan 4.420 nan 0.000 0.218 8 P C -0.349 176.900 177.300 -0.085 0.000 1.826 8 P CA -0.176 62.858 63.100 -0.110 0.000 0.946 8 P CB -0.488 31.128 31.700 -0.141 0.000 1.728 9 Y N -1.031 119.276 120.300 0.012 0.000 2.680 9 Y HA 0.194 4.744 4.550 -0.001 0.000 0.303 9 Y C 0.521 176.421 175.900 0.001 0.000 1.166 9 Y CA -0.003 58.105 58.100 0.013 0.000 1.344 9 Y CB -1.021 37.461 38.460 0.038 0.000 1.002 9 Y HN 0.095 nan 8.280 nan 0.000 0.537 10 T N -1.180 113.138 114.554 -0.393 0.000 3.012 10 T HA 0.362 4.711 4.350 -0.001 0.000 0.330 10 T C -3.456 171.083 174.700 -0.268 0.000 1.321 10 T CA -2.051 59.892 62.100 -0.262 0.000 1.067 10 T CB 2.314 71.028 68.868 -0.256 0.000 1.235 10 T HN -0.128 nan 8.240 nan 0.000 0.479 11 P HA 0.132 nan 4.420 nan 0.000 0.264 11 P C 0.833 178.032 177.300 -0.169 0.000 1.183 11 P CA 1.377 64.376 63.100 -0.169 0.000 0.763 11 P CB 1.065 32.702 31.700 -0.104 0.000 0.807 12 S N 2.042 117.649 115.700 -0.155 0.000 1.405 12 S HA -0.274 4.195 4.470 -0.001 0.000 0.247 12 S C 1.576 176.062 174.600 -0.189 0.000 0.689 12 S CA 0.891 59.027 58.200 -0.108 0.000 1.172 12 S CB -2.196 60.933 63.200 -0.118 0.000 1.331 12 S HN 0.495 nan 8.310 nan 0.000 0.501 13 R N 2.748 123.068 120.500 -0.299 0.000 2.293 13 R HA 0.139 4.478 4.340 -0.001 0.000 0.219 13 R C 2.095 178.219 176.300 -0.294 0.000 1.091 13 R CA 1.639 57.490 56.100 -0.416 0.000 1.004 13 R CB -0.369 29.535 30.300 -0.660 0.000 0.865 13 R HN 0.864 nan 8.270 nan 0.000 0.469 14 R N -2.018 118.299 120.500 -0.304 0.000 2.320 14 R HA 0.126 4.465 4.340 -0.001 0.000 0.211 14 R C 0.588 176.647 176.300 -0.402 0.000 0.931 14 R CA 1.037 56.911 56.100 -0.376 0.000 1.071 14 R CB -0.088 29.887 30.300 -0.541 0.000 1.025 14 R HN 0.270 nan 8.270 nan 0.000 0.495 15 F N -1.061 118.845 119.950 -0.074 0.000 2.897 15 F HA 0.289 4.815 4.527 -0.001 0.000 0.364 15 F C 0.629 176.396 175.800 -0.055 0.000 0.940 15 F CA -1.017 56.952 58.000 -0.052 0.000 1.106 15 F CB 0.623 39.582 39.000 -0.067 0.000 1.034 15 F HN -0.020 nan 8.300 nan 0.000 0.583 16 M N 3.147 122.793 119.600 0.077 0.000 2.341 16 M HA 0.142 4.621 4.480 -0.001 0.000 0.336 16 M C 0.174 176.497 176.300 0.038 0.000 1.489 16 M CA 0.329 55.603 55.300 -0.043 0.000 1.278 16 M CB 0.297 32.750 32.600 -0.245 0.000 1.657 16 M HN 0.088 nan 8.290 nan 0.000 0.455 17 T N 3.327 117.945 114.554 0.106 0.000 2.889 17 T HA 0.486 4.836 4.350 -0.001 0.000 0.291 17 T C -0.594 174.211 174.700 0.175 0.000 0.995 17 T CA -0.665 61.545 62.100 0.183 0.000 1.092 17 T CB 1.266 70.195 68.868 0.102 0.000 0.954 17 T HN 0.604 nan 8.240 nan 0.000 0.506 18 V N 3.012 123.095 119.914 0.281 0.000 2.919 18 V HA 0.795 4.914 4.120 -0.001 0.000 0.316 18 V C 0.529 176.618 176.094 -0.008 0.000 1.077 18 V CA -0.742 61.679 62.300 0.200 0.000 0.977 18 V CB 1.698 33.758 31.823 0.396 0.000 1.039 18 V HN 1.384 nan 8.190 nan 0.000 0.441 19 A N 2.684 125.397 122.820 -0.178 0.000 2.520 19 A HA 0.242 4.561 4.320 -0.001 0.000 0.235 19 A C 0.056 177.244 177.584 -0.660 0.000 1.065 19 A CA 0.289 52.082 52.037 -0.406 0.000 0.764 19 A CB -0.133 18.613 19.000 -0.423 0.000 1.002 19 A HN 0.964 nan 8.150 nan 0.000 0.502 20 D N 1.132 121.308 120.400 -0.374 0.000 2.374 20 D HA 0.268 4.907 4.640 -0.001 0.000 0.240 20 D C -0.356 175.813 176.300 -0.219 0.000 1.229 20 D CA 0.025 53.878 54.000 -0.245 0.000 0.895 20 D CB -0.412 40.332 40.800 -0.094 0.000 1.046 20 D HN 0.343 nan 8.370 nan 0.000 0.498 21 F N 2.410 122.405 119.950 0.074 0.000 2.697 21 F HA 0.039 4.566 4.527 -0.001 0.000 0.297 21 F C 2.318 178.150 175.800 0.053 0.000 1.203 21 F CA -0.300 57.748 58.000 0.080 0.000 1.421 21 F CB -0.222 38.828 39.000 0.083 0.000 1.033 21 F HN 0.401 nan 8.300 nan 0.000 0.512 22 S N 0.082 115.867 115.700 0.141 0.000 2.359 22 S HA -0.235 4.234 4.470 -0.001 0.000 0.222 22 S C 1.254 175.910 174.600 0.095 0.000 1.038 22 S CA 1.264 59.522 58.200 0.096 0.000 1.051 22 S CB -0.320 62.910 63.200 0.051 0.000 0.944 22 S HN 0.444 nan 8.310 nan 0.000 0.433 23 E N 1.023 121.277 120.200 0.090 0.000 2.338 23 E HA 0.279 4.628 4.350 -0.001 0.000 0.231 23 E C -0.687 175.964 176.600 0.085 0.000 1.231 23 E CA -0.191 56.252 56.400 0.071 0.000 1.490 23 E CB 0.093 29.823 29.700 0.049 0.000 1.360 23 E HN 0.423 nan 8.360 nan 0.000 0.435 24 I N 2.385 123.023 120.570 0.113 0.000 2.313 24 I HA 0.008 4.178 4.170 -0.001 0.000 0.286 24 I C 0.416 176.569 176.117 0.060 0.000 1.091 24 I CA 0.014 61.377 61.300 0.106 0.000 1.216 24 I CB 0.560 38.651 38.000 0.151 0.000 1.434 24 I HN -0.036 nan 8.210 nan 0.000 0.487 25 T N 6.953 121.531 114.554 0.040 0.000 2.658 25 T HA -0.163 4.186 4.350 -0.001 0.000 0.252 25 T C 0.750 175.458 174.700 0.013 0.000 1.021 25 T CA 0.084 62.194 62.100 0.016 0.000 1.169 25 T CB -0.203 68.663 68.868 -0.002 0.000 1.015 25 T HN 0.503 nan 8.240 nan 0.000 0.489 26 K N 4.509 124.914 120.400 0.008 0.000 1.795 26 K HA 0.027 4.346 4.320 -0.001 0.000 0.218 26 K C 0.868 177.466 176.600 -0.004 0.000 1.170 26 K CA 0.446 56.734 56.287 0.002 0.000 1.405 26 K CB -0.590 31.910 32.500 0.000 0.000 0.908 26 K HN 0.564 nan 8.250 nan 0.000 0.319 27 T N 0.058 114.609 114.554 -0.005 0.000 3.359 27 T HA 0.142 4.491 4.350 -0.001 0.000 0.160 27 T C -0.271 174.419 174.700 -0.017 0.000 0.924 27 T CA 0.495 62.594 62.100 -0.002 0.000 0.951 27 T CB 0.273 69.150 68.868 0.016 0.000 1.404 27 T HN 0.662 nan 8.240 nan 0.000 0.309 28 E N -0.003 120.180 120.200 -0.028 0.000 3.774 28 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 28 E C -2.466 174.107 176.600 -0.045 0.000 1.099 28 E CA 0.778 57.137 56.400 -0.068 0.000 2.333 28 E CB -1.861 27.788 29.700 -0.084 0.000 1.735 28 E HN 0.505 nan 8.360 nan 0.000 0.433 29 P HA 0.125 nan 4.420 nan 0.000 0.272 29 P C -0.805 176.517 177.300 0.036 0.000 1.230 29 P CA 0.417 63.512 63.100 -0.008 0.000 0.788 29 P CB 0.513 32.209 31.700 -0.007 0.000 0.949 30 E N 1.050 121.283 120.200 0.055 0.000 2.197 30 E HA 0.158 4.507 4.350 -0.001 0.000 0.281 30 E C 0.001 176.693 176.600 0.153 0.000 0.995 30 E CA -1.060 55.425 56.400 0.141 0.000 0.808 30 E CB 1.055 30.813 29.700 0.097 0.000 1.093 30 E HN 0.324 nan 8.360 nan 0.000 0.394 31 K N 1.912 122.423 120.400 0.185 0.000 2.366 31 K HA -0.061 4.258 4.320 -0.001 0.000 0.272 31 K C 0.179 176.841 176.600 0.104 0.000 1.151 31 K CA 0.229 56.560 56.287 0.074 0.000 1.173 31 K CB 0.035 32.485 32.500 -0.083 0.000 0.853 31 K HN 0.343 nan 8.250 nan 0.000 0.473 32 S N 4.158 119.897 115.700 0.065 0.000 2.617 32 S HA 0.380 4.849 4.470 -0.001 0.000 0.259 32 S C 0.676 175.299 174.600 0.038 0.000 1.301 32 S CA 0.042 58.276 58.200 0.057 0.000 0.984 32 S CB -0.015 63.208 63.200 0.039 0.000 0.954 32 S HN 0.802 nan 8.310 nan 0.000 0.572 33 L N 0.119 121.365 121.223 0.037 0.000 6.108 33 L HA -0.175 4.164 4.340 -0.001 0.000 0.053 33 L C 0.214 177.106 176.870 0.037 0.000 3.068 33 L CA 0.944 55.798 54.840 0.024 0.000 1.215 33 L CB -1.422 40.640 42.059 0.005 0.000 3.153 33 L HN 0.549 nan 8.230 nan 0.000 1.137 34 V N 4.761 124.690 119.914 0.025 0.000 2.450 34 V HA 0.163 4.282 4.120 -0.001 0.000 0.264 34 V C 0.256 176.417 176.094 0.112 0.000 0.996 34 V CA 1.288 63.613 62.300 0.042 0.000 1.138 34 V CB -1.420 30.404 31.823 0.002 0.000 1.051 34 V HN 0.558 nan 8.190 nan 0.000 0.470 35 K N 4.212 124.682 120.400 0.116 0.000 6.815 35 K HA -0.114 4.205 4.320 -0.001 0.000 0.578 35 K C -2.898 173.768 176.600 0.110 0.000 2.576 35 K CA 0.254 56.615 56.287 0.124 0.000 2.027 35 K CB -0.965 31.656 32.500 0.202 0.000 2.390 35 K HN 0.546 nan 8.250 nan 0.000 0.192 36 P HA 0.528 nan 4.420 nan 0.000 0.292 36 P C -0.789 176.574 177.300 0.104 0.000 1.311 36 P CA -0.949 62.198 63.100 0.077 0.000 0.995 36 P CB 1.038 32.761 31.700 0.039 0.000 1.387 37 L N -0.298 121.024 121.223 0.164 0.000 2.375 37 L HA 0.492 4.831 4.340 -0.001 0.000 0.268 37 L C 1.044 177.983 176.870 0.115 0.000 1.058 37 L CA -1.151 53.765 54.840 0.127 0.000 0.803 37 L CB 0.398 42.529 42.059 0.120 0.000 1.212 37 L HN 0.413 nan 8.230 nan 0.000 0.451 38 K N 2.223 122.667 120.400 0.072 0.000 2.550 38 K HA -0.065 4.254 4.320 -0.001 0.000 0.280 38 K C -0.327 176.312 176.600 0.066 0.000 0.987 38 K CA 0.290 56.613 56.287 0.061 0.000 1.048 38 K CB 0.459 32.981 32.500 0.038 0.000 0.879 38 K HN 0.544 nan 8.250 nan 0.000 0.491 39 K N 3.611 124.057 120.400 0.076 0.000 2.293 39 K HA 0.124 4.443 4.320 -0.001 0.000 0.267 39 K C -1.102 175.517 176.600 0.031 0.000 1.010 39 K CA -0.483 55.839 56.287 0.058 0.000 0.875 39 K CB 1.104 33.677 32.500 0.122 0.000 1.106 39 K HN 0.492 nan 8.250 nan 0.000 0.450 40 T N 3.276 117.830 114.554 -0.000 0.000 2.840 40 T HA 0.101 4.451 4.350 -0.001 0.000 0.276 40 T C 0.503 175.209 174.700 0.011 0.000 0.912 40 T CA -0.274 61.828 62.100 0.003 0.000 1.116 40 T CB 0.416 69.278 68.868 -0.011 0.000 0.895 40 T HN 0.704 nan 8.240 nan 0.000 0.570 41 G N 1.732 110.549 108.800 0.028 0.000 2.441 41 G HA2 0.506 4.465 3.960 -0.001 0.000 0.243 41 G HA3 0.506 4.465 3.960 -0.001 0.000 0.243 41 G C 0.189 175.103 174.900 0.024 0.000 1.281 41 G CA -0.493 44.628 45.100 0.035 0.000 0.854 41 G HN 0.949 nan 8.290 nan 0.000 0.560 42 G N 1.907 110.720 108.800 0.023 0.000 1.984 42 G HA2 0.404 4.363 3.960 -0.001 0.000 0.313 42 G HA3 0.404 4.363 3.960 -0.001 0.000 0.313 42 G C 0.419 175.327 174.900 0.013 0.000 1.632 42 G CA -0.329 44.780 45.100 0.016 0.000 0.963 42 G HN 0.828 nan 8.290 nan 0.000 0.595 43 R N 1.504 122.013 120.500 0.015 0.000 2.115 43 R HA 0.008 4.347 4.340 -0.001 0.000 0.230 43 R C 1.224 177.520 176.300 -0.007 0.000 1.111 43 R CA 1.542 57.647 56.100 0.009 0.000 0.976 43 R CB -0.420 29.888 30.300 0.012 0.000 0.870 43 R HN 0.493 nan 8.270 nan 0.000 0.445 44 N N 0.578 119.273 118.700 -0.008 0.000 2.562 44 N HA 0.079 4.819 4.740 -0.001 0.000 0.299 44 N C -0.108 175.394 175.510 -0.012 0.000 1.344 44 N CA -0.177 52.865 53.050 -0.014 0.000 0.914 44 N CB -0.232 38.248 38.487 -0.012 0.000 1.101 44 N HN 0.324 nan 8.380 nan 0.000 0.527 45 N N -1.265 117.427 118.700 -0.013 0.000 3.464 45 N HA 0.085 4.824 4.740 -0.001 0.000 0.335 45 N C -1.107 174.397 175.510 -0.011 0.000 1.489 45 N CA -0.417 52.625 53.050 -0.014 0.000 0.652 45 N CB -0.332 38.144 38.487 -0.019 0.000 2.334 45 N HN 0.521 nan 8.380 nan 0.000 0.560 46 Q N 0.212 120.005 119.800 -0.011 0.000 2.534 46 Q HA 0.505 4.844 4.340 -0.001 0.000 0.223 46 Q C 0.383 176.379 176.000 -0.007 0.000 1.239 46 Q CA 0.133 55.931 55.803 -0.008 0.000 0.936 46 Q CB -0.037 28.696 28.738 -0.009 0.000 1.457 46 Q HN 0.896 nan 8.270 nan 0.000 0.547 47 G N 1.742 110.539 108.800 -0.005 0.000 3.405 47 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.246 47 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.246 47 G C -0.473 174.425 174.900 -0.003 0.000 1.852 47 G CA -0.824 44.274 45.100 -0.003 0.000 1.510 47 G HN 0.387 nan 8.290 nan 0.000 0.570 48 R N 0.635 121.132 120.500 -0.005 0.000 2.732 48 R HA 0.679 5.018 4.340 -0.001 0.000 0.278 48 R C 0.257 176.550 176.300 -0.011 0.000 0.976 48 R CA -1.030 55.067 56.100 -0.005 0.000 0.963 48 R CB 0.908 31.208 30.300 -0.001 0.000 1.150 48 R HN 0.542 nan 8.270 nan 0.000 0.478 49 I N 1.626 122.188 120.570 -0.014 0.000 2.683 49 I HA -0.087 4.082 4.170 -0.001 0.000 0.286 49 I C 1.434 177.536 176.117 -0.025 0.000 1.175 49 I CA 0.844 62.127 61.300 -0.029 0.000 1.429 49 I CB 0.450 38.418 38.000 -0.053 0.000 1.371 49 I HN 0.751 nan 8.210 nan 0.000 0.569 50 T N 2.068 116.603 114.554 -0.032 0.000 3.144 50 T HA 0.309 4.658 4.350 -0.001 0.000 0.290 50 T C -0.074 174.602 174.700 -0.040 0.000 0.966 50 T CA -0.212 61.867 62.100 -0.035 0.000 0.907 50 T CB 0.127 68.968 68.868 -0.045 0.000 1.152 50 T HN 0.258 nan 8.240 nan 0.000 0.532 51 V N 2.441 122.327 119.914 -0.047 0.000 2.498 51 V HA 0.462 4.582 4.120 -0.001 0.000 0.283 51 V C -0.212 175.801 176.094 -0.134 0.000 1.015 51 V CA -1.153 61.119 62.300 -0.048 0.000 0.867 51 V CB 1.344 33.158 31.823 -0.015 0.000 1.025 51 V HN 0.365 nan 8.190 nan 0.000 0.441 52 R N 3.515 123.842 120.500 -0.287 0.000 2.817 52 R HA 0.245 4.584 4.340 -0.001 0.000 0.264 52 R C 0.363 176.304 176.300 -0.600 0.000 1.009 52 R CA 0.181 55.810 56.100 -0.785 0.000 1.133 52 R CB -0.070 29.224 30.300 -1.676 0.000 1.013 52 R HN 0.614 nan 8.270 nan 0.000 0.453 53 F N -2.443 117.474 119.950 -0.055 0.000 3.034 53 F HA -0.272 4.254 4.527 -0.002 0.000 0.286 53 F C 0.162 175.958 175.800 -0.007 0.000 0.804 53 F CA 0.404 58.371 58.000 -0.056 0.000 1.161 53 F CB -1.518 37.393 39.000 -0.148 0.000 1.317 53 F HN 0.410 nan 8.300 nan 0.000 0.453 54 R N 0.841 121.385 120.500 0.073 0.000 2.596 54 R HA 0.868 5.207 4.340 -0.001 0.000 0.267 54 R C 0.800 177.142 176.300 0.070 0.000 1.026 54 R CA -0.069 56.074 56.100 0.073 0.000 1.087 54 R CB 1.097 31.420 30.300 0.038 0.000 1.132 54 R HN 0.571 nan 8.270 nan 0.000 0.531 55 G N -1.150 107.696 108.800 0.077 0.000 2.334 55 G HA2 0.361 4.321 3.960 -0.001 0.000 0.566 55 G HA3 0.361 4.321 3.960 -0.001 0.000 0.566 55 G C -0.024 174.929 174.900 0.087 0.000 1.413 55 G CA 0.156 45.298 45.100 0.071 0.000 0.993 55 G HN 0.838 nan 8.290 nan 0.000 0.642 56 G N -0.591 108.256 108.800 0.079 0.000 2.591 56 G HA2 0.427 4.386 3.960 -0.001 0.000 0.278 56 G HA3 0.427 4.386 3.960 -0.001 0.000 0.278 56 G C 1.615 176.586 174.900 0.118 0.000 1.293 56 G CA 1.701 46.855 45.100 0.090 0.000 0.930 56 G HN 3.228 nan 8.290 nan 0.000 0.562 57 G N -2.321 106.568 108.800 0.149 0.000 3.190 57 G HA2 0.295 4.254 3.960 -0.001 0.000 0.686 57 G HA3 0.295 4.254 3.960 -0.001 0.000 0.686 57 G C -0.079 174.935 174.900 0.190 0.000 1.033 57 G CA 0.695 45.917 45.100 0.203 0.000 0.797 57 G HN 2.174 nan 8.290 nan 0.000 0.567 58 H N 1.014 120.141 119.070 0.096 0.000 3.181 58 H HA 0.115 4.670 4.556 -0.002 0.000 0.316 58 H C 1.202 176.556 175.328 0.044 0.000 0.995 58 H CA 1.249 57.315 56.048 0.030 0.000 1.332 58 H CB 0.519 30.280 29.762 -0.001 0.000 1.245 58 H HN 0.751 nan 8.280 nan 0.000 0.592 59 K N 3.120 123.762 120.400 0.402 0.000 2.258 59 K HA 0.208 4.527 4.320 -0.001 0.000 0.264 59 K C -0.550 176.208 176.600 0.264 0.000 1.007 59 K CA -0.216 56.231 56.287 0.266 0.000 0.941 59 K CB 0.582 33.171 32.500 0.149 0.000 0.966 59 K HN 0.634 nan 8.250 nan 0.000 0.480 60 R N 2.818 123.406 120.500 0.147 0.000 2.628 60 R HA 0.345 4.684 4.340 -0.001 0.000 0.288 60 R C -1.209 175.146 176.300 0.091 0.000 0.980 60 R CA -1.115 55.045 56.100 0.100 0.000 0.891 60 R CB 1.147 31.509 30.300 0.103 0.000 1.188 60 R HN 0.345 nan 8.270 nan 0.000 0.450 61 L N 2.897 124.158 121.223 0.064 0.000 2.326 61 L HA 0.242 4.581 4.340 -0.001 0.000 0.278 61 L C -0.507 176.411 176.870 0.079 0.000 1.092 61 L CA -0.397 54.484 54.840 0.069 0.000 0.810 61 L CB 0.504 42.586 42.059 0.038 0.000 1.153 61 L HN 0.598 nan 8.230 nan 0.000 0.439 62 Y N 4.255 124.552 120.300 -0.005 0.000 2.535 62 Y HA 0.313 4.862 4.550 -0.001 0.000 0.349 62 Y C 0.426 176.299 175.900 -0.046 0.000 0.992 62 Y CA -0.653 57.434 58.100 -0.022 0.000 1.248 62 Y CB 0.211 38.667 38.460 -0.007 0.000 1.124 62 Y HN 0.523 nan 8.280 nan 0.000 0.520 63 R N 6.745 126.902 120.500 -0.571 0.000 2.446 63 R HA 0.091 4.430 4.340 -0.001 0.000 0.325 63 R C -0.024 175.672 176.300 -1.008 0.000 0.997 63 R CA 0.114 55.827 56.100 -0.644 0.000 1.010 63 R CB 0.059 29.922 30.300 -0.728 0.000 0.946 63 R HN 0.809 nan 8.270 nan 0.000 0.422 64 I N 6.162 126.474 120.570 -0.430 0.000 2.311 64 I HA 0.072 4.241 4.170 -0.001 0.000 0.297 64 I C 0.182 176.223 176.117 -0.127 0.000 1.131 64 I CA -0.570 60.670 61.300 -0.100 0.000 1.289 64 I CB 0.005 38.124 38.000 0.198 0.000 1.446 64 I HN 0.521 nan 8.210 nan 0.000 0.524 65 I N 4.934 125.343 120.570 -0.268 0.000 2.797 65 I HA 0.435 4.604 4.170 -0.001 0.000 0.310 65 I C -0.669 175.211 176.117 -0.394 0.000 0.990 65 I CA -0.493 60.581 61.300 -0.378 0.000 1.228 65 I CB 1.308 38.914 38.000 -0.656 0.000 1.406 65 I HN 0.623 nan 8.210 nan 0.000 0.534 66 D N 2.899 123.082 120.400 -0.362 0.000 2.396 66 D HA 0.332 4.971 4.640 -0.001 0.000 0.225 66 D C -0.313 175.859 176.300 -0.214 0.000 1.121 66 D CA -0.171 53.688 54.000 -0.235 0.000 0.853 66 D CB -0.017 40.709 40.800 -0.122 0.000 1.043 66 D HN 0.471 nan 8.370 nan 0.000 0.500 67 F N 3.004 122.908 119.950 -0.075 0.000 2.661 67 F HA 0.176 4.703 4.527 -0.001 0.000 0.306 67 F C 0.467 176.195 175.800 -0.120 0.000 1.094 67 F CA -0.580 57.391 58.000 -0.048 0.000 1.254 67 F CB 0.443 39.441 39.000 -0.004 0.000 1.040 67 F HN 0.200 nan 8.300 nan 0.000 0.562 68 K N -0.002 120.306 120.400 -0.154 0.000 2.471 68 K HA 0.484 4.803 4.320 -0.001 0.000 0.252 68 K C -0.040 176.157 176.600 -0.672 0.000 0.938 68 K CA -0.844 55.095 56.287 -0.581 0.000 0.796 68 K CB 2.273 33.961 32.500 -1.353 0.000 1.161 68 K HN -0.069 nan 8.250 nan 0.000 0.425 69 R N 1.215 121.400 120.500 -0.525 0.000 2.365 69 R HA 0.055 4.394 4.340 -0.001 0.000 0.223 69 R C 0.792 176.841 176.300 -0.417 0.000 0.899 69 R CA 0.244 56.132 56.100 -0.354 0.000 1.059 69 R CB 0.185 30.415 30.300 -0.115 0.000 1.086 69 R HN 0.875 nan 8.270 nan 0.000 0.522 70 W N 1.211 122.235 121.300 -0.459 0.000 2.800 70 W HA 0.082 4.741 4.660 -0.001 0.000 0.249 70 W C 0.554 176.929 176.519 -0.240 0.000 1.294 70 W CA -0.036 57.032 57.345 -0.462 0.000 1.402 70 W CB -0.257 28.879 29.460 -0.540 0.000 1.126 70 W HN -0.170 nan 8.180 nan 0.000 0.652 71 D N 1.616 121.710 120.400 -0.511 0.000 2.172 71 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 71 D C 1.177 177.377 176.300 -0.167 0.000 0.999 71 D CA 1.517 55.375 54.000 -0.236 0.000 0.856 71 D CB -0.316 40.282 40.800 -0.337 0.000 0.934 71 D HN 0.190 nan 8.370 nan 0.000 0.453 72 K N 1.424 121.680 120.400 -0.240 0.000 3.095 72 K HA 0.174 4.493 4.320 -0.001 0.000 0.220 72 K C -0.299 176.241 176.600 -0.100 0.000 1.216 72 K CA -0.241 55.884 56.287 -0.270 0.000 1.167 72 K CB 0.766 32.916 32.500 -0.583 0.000 1.199 72 K HN 0.042 nan 8.250 nan 0.000 0.458 73 V N -1.635 118.259 119.914 -0.032 0.000 2.901 73 V HA 0.150 4.269 4.120 -0.001 0.000 0.307 73 V C 1.538 177.649 176.094 0.028 0.000 1.084 73 V CA 0.222 62.538 62.300 0.027 0.000 1.184 73 V CB 0.085 31.938 31.823 0.050 0.000 0.941 73 V HN 0.723 nan 8.190 nan 0.000 0.493 74 G N 2.768 111.599 108.800 0.051 0.000 2.291 74 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.287 74 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.287 74 G C 0.203 175.137 174.900 0.058 0.000 0.998 74 G CA 0.780 45.908 45.100 0.048 0.000 0.728 74 G HN 0.801 nan 8.290 nan 0.000 0.519 75 I N 1.441 122.055 120.570 0.074 0.000 2.287 75 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 75 I C -2.044 174.228 176.117 0.258 0.000 1.069 75 I CA -2.020 59.348 61.300 0.113 0.000 1.237 75 I CB 0.915 38.925 38.000 0.016 0.000 1.418 75 I HN -0.133 nan 8.210 nan 0.000 0.481 76 P HA 0.241 nan 4.420 nan 0.000 0.272 76 P C -0.587 176.773 177.300 0.101 0.000 1.223 76 P CA -0.165 63.008 63.100 0.121 0.000 0.784 76 P CB 1.040 32.773 31.700 0.056 0.000 0.923 77 A N 1.632 124.349 122.820 -0.171 0.000 2.454 77 A HA 0.620 4.939 4.320 -0.001 0.000 0.302 77 A C -0.747 176.684 177.584 -0.255 0.000 1.079 77 A CA -0.765 51.014 52.037 -0.430 0.000 0.731 77 A CB 1.134 19.281 19.000 -1.421 0.000 1.299 77 A HN 0.434 nan 8.150 nan 0.000 0.413 78 K N 1.229 121.524 120.400 -0.176 0.000 2.201 78 K HA 0.496 4.815 4.320 -0.001 0.000 0.278 78 K C -0.855 175.640 176.600 -0.176 0.000 1.027 78 K CA -0.440 55.775 56.287 -0.119 0.000 0.909 78 K CB 1.164 33.636 32.500 -0.046 0.000 1.062 78 K HN 0.389 nan 8.250 nan 0.000 0.465 79 V N 5.671 125.492 119.914 -0.155 0.000 2.356 79 V HA -0.037 4.083 4.120 -0.001 0.000 0.244 79 V C 1.291 177.258 176.094 -0.210 0.000 1.120 79 V CA 0.585 62.783 62.300 -0.170 0.000 1.181 79 V CB -0.416 31.343 31.823 -0.106 0.000 1.244 79 V HN 1.007 nan 8.190 nan 0.000 0.487 80 A N 4.196 126.797 122.820 -0.366 0.000 1.940 80 A HA 0.324 4.643 4.320 -0.001 0.000 0.219 80 A C 1.173 178.577 177.584 -0.300 0.000 1.176 80 A CA 1.616 53.339 52.037 -0.524 0.000 0.631 80 A CB 0.011 18.218 19.000 -1.322 0.000 0.814 80 A HN 1.338 nan 8.150 nan 0.000 0.446 81 A N -2.096 120.587 122.820 -0.229 0.000 2.590 81 A HA 0.583 4.902 4.320 -0.001 0.000 0.294 81 A C -1.172 176.381 177.584 -0.053 0.000 1.046 81 A CA -0.569 51.397 52.037 -0.118 0.000 0.684 81 A CB 0.308 19.241 19.000 -0.111 0.000 1.279 81 A HN 0.270 nan 8.150 nan 0.000 0.415 82 I N 1.701 122.267 120.570 -0.006 0.000 2.330 82 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 82 I C -0.079 176.077 176.117 0.065 0.000 1.001 82 I CA 0.045 61.364 61.300 0.032 0.000 1.193 82 I CB 1.484 39.501 38.000 0.028 0.000 1.345 82 I HN 0.688 nan 8.210 nan 0.000 0.461 83 E N 4.829 125.089 120.200 0.100 0.000 2.277 83 E HA 0.276 4.625 4.350 -0.001 0.000 0.266 83 E C -1.322 175.324 176.600 0.077 0.000 0.901 83 E CA -0.960 55.507 56.400 0.111 0.000 0.782 83 E CB 2.601 32.412 29.700 0.185 0.000 1.228 83 E HN 0.428 nan 8.360 nan 0.000 0.424 84 Y N 2.059 122.333 120.300 -0.044 0.000 2.442 84 Y HA 0.039 4.588 4.550 -0.001 0.000 0.330 84 Y C -0.367 175.456 175.900 -0.128 0.000 1.129 84 Y CA 0.279 58.344 58.100 -0.057 0.000 1.365 84 Y CB 0.629 39.043 38.460 -0.076 0.000 1.233 84 Y HN 0.381 nan 8.280 nan 0.000 0.529 85 D N 8.641 128.837 120.400 -0.341 0.000 2.408 85 D HA 0.232 4.871 4.640 -0.001 0.000 0.243 85 D C -2.216 173.881 176.300 -0.338 0.000 1.075 85 D CA -2.462 51.375 54.000 -0.271 0.000 0.832 85 D CB 2.342 42.928 40.800 -0.358 0.000 1.162 85 D HN 0.351 nan 8.370 nan 0.000 0.515 86 P HA 0.024 nan 4.420 nan 0.000 0.235 86 P C 0.029 177.340 177.300 0.018 0.000 1.177 86 P CA 0.322 63.507 63.100 0.141 0.000 0.785 86 P CB 0.378 32.189 31.700 0.186 0.000 0.885 87 N N 1.231 119.909 118.700 -0.036 0.000 2.376 87 N HA 0.109 4.848 4.740 -0.001 0.000 0.249 87 N C 0.383 175.878 175.510 -0.025 0.000 1.140 87 N CA -0.127 52.932 53.050 0.015 0.000 0.870 87 N CB 0.392 38.944 38.487 0.108 0.000 1.124 87 N HN 0.375 nan 8.380 nan 0.000 0.505 88 R N -1.961 118.474 120.500 -0.108 0.000 2.709 88 R HA 0.250 4.590 4.340 -0.001 0.000 0.270 88 R C -0.125 176.031 176.300 -0.239 0.000 1.038 88 R CA -0.697 55.324 56.100 -0.133 0.000 0.872 88 R CB 0.211 30.446 30.300 -0.109 0.000 1.259 88 R HN -0.102 nan 8.270 nan 0.000 0.473 89 S N -0.010 115.512 115.700 -0.297 0.000 2.470 89 S HA 0.125 4.594 4.470 -0.001 0.000 0.225 89 S C 1.176 175.546 174.600 -0.385 0.000 1.006 89 S CA 0.270 58.130 58.200 -0.566 0.000 0.934 89 S CB -0.019 62.682 63.200 -0.832 0.000 0.778 89 S HN 0.741 nan 8.310 nan 0.000 0.517 90 A N 2.219 124.888 122.820 -0.251 0.000 2.310 90 A HA 0.562 4.881 4.320 -0.001 0.000 0.260 90 A C 0.406 177.871 177.584 -0.199 0.000 1.112 90 A CA -0.578 51.347 52.037 -0.186 0.000 0.804 90 A CB 0.356 19.274 19.000 -0.137 0.000 1.081 90 A HN 0.404 nan 8.150 nan 0.000 0.499 91 R N -0.109 120.302 120.500 -0.148 0.000 2.445 91 R HA 0.418 4.757 4.340 -0.001 0.000 0.308 91 R C -1.018 175.213 176.300 -0.114 0.000 0.961 91 R CA -0.741 55.275 56.100 -0.139 0.000 0.862 91 R CB 1.261 31.522 30.300 -0.065 0.000 1.144 91 R HN 0.679 nan 8.270 nan 0.000 0.447 92 I N 0.053 120.537 120.570 -0.143 0.000 2.575 92 I HA 0.367 4.536 4.170 -0.001 0.000 0.285 92 I C 0.205 176.349 176.117 0.045 0.000 1.085 92 I CA -0.563 60.675 61.300 -0.103 0.000 1.403 92 I CB 0.823 38.640 38.000 -0.306 0.000 1.409 92 I HN 0.546 nan 8.210 nan 0.000 0.557 93 A N 7.361 130.225 122.820 0.074 0.000 2.260 93 A HA 0.599 4.918 4.320 -0.001 0.000 0.314 93 A C -0.417 177.227 177.584 0.099 0.000 1.257 93 A CA -0.707 51.369 52.037 0.065 0.000 0.871 93 A CB 0.650 19.654 19.000 0.007 0.000 1.166 93 A HN 0.915 nan 8.150 nan 0.000 0.522 94 L N 5.450 126.684 121.223 0.018 0.000 2.261 94 L HA 0.579 4.918 4.340 -0.001 0.000 0.289 94 L C -1.299 175.381 176.870 -0.316 0.000 1.059 94 L CA -0.319 54.330 54.840 -0.319 0.000 0.816 94 L CB 0.222 41.876 42.059 -0.675 0.000 1.191 94 L HN 0.661 nan 8.230 nan 0.000 0.431 95 L N 3.819 124.881 121.223 -0.268 0.000 2.334 95 L HA 0.496 4.835 4.340 -0.001 0.000 0.275 95 L C -0.267 176.486 176.870 -0.194 0.000 1.036 95 L CA -0.768 53.893 54.840 -0.297 0.000 0.807 95 L CB 0.939 42.789 42.059 -0.348 0.000 1.231 95 L HN 0.405 nan 8.230 nan 0.000 0.438 96 H N 1.449 120.390 119.070 -0.214 0.000 2.652 96 H HA 0.330 4.885 4.556 -0.002 0.000 0.298 96 H C -1.037 174.196 175.328 -0.157 0.000 1.076 96 H CA -0.661 55.305 56.048 -0.137 0.000 1.360 96 H CB 0.351 30.054 29.762 -0.099 0.000 1.421 96 H HN 0.467 nan 8.280 nan 0.000 0.464 97 Y N 2.133 122.463 120.300 0.051 0.000 2.335 97 Y HA -0.054 4.495 4.550 -0.001 0.000 0.331 97 Y C 1.841 177.741 175.900 0.000 0.000 1.094 97 Y CA -0.220 57.886 58.100 0.010 0.000 1.253 97 Y CB 0.926 39.377 38.460 -0.016 0.000 1.203 97 Y HN 0.401 nan 8.280 nan 0.000 0.508 98 V N 1.996 122.002 119.914 0.154 0.000 2.311 98 V HA -0.412 3.707 4.120 -0.001 0.000 0.256 98 V C 1.868 178.011 176.094 0.081 0.000 1.077 98 V CA 2.419 64.775 62.300 0.093 0.000 1.067 98 V CB -0.414 31.460 31.823 0.085 0.000 0.659 98 V HN 0.852 nan 8.190 nan 0.000 0.451 99 D N -0.875 119.594 120.400 0.115 0.000 2.311 99 D HA -0.006 4.633 4.640 -0.001 0.000 0.212 99 D C 1.708 178.021 176.300 0.021 0.000 0.972 99 D CA 1.568 55.594 54.000 0.043 0.000 0.887 99 D CB -0.026 40.768 40.800 -0.009 0.000 0.915 99 D HN 0.578 nan 8.370 nan 0.000 0.497 100 G N 0.107 108.931 108.800 0.039 0.000 2.611 100 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.208 100 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.208 100 G C 0.277 175.178 174.900 0.003 0.000 1.201 100 G CA 0.166 45.263 45.100 -0.005 0.000 0.739 100 G HN 0.539 nan 8.290 nan 0.000 0.528 101 E N 2.033 122.245 120.200 0.020 0.000 2.502 101 E HA 0.372 4.721 4.350 -0.001 0.000 0.261 101 E C 0.083 176.764 176.600 0.136 0.000 0.974 101 E CA 0.472 56.889 56.400 0.028 0.000 0.936 101 E CB 0.213 29.887 29.700 -0.043 0.000 0.926 101 E HN 0.484 nan 8.360 nan 0.000 0.459 102 K N 4.428 124.879 120.400 0.085 0.000 2.259 102 K HA 0.530 4.849 4.320 -0.001 0.000 0.252 102 K C -0.538 176.098 176.600 0.061 0.000 0.936 102 K CA -0.901 55.452 56.287 0.109 0.000 0.810 102 K CB 1.807 34.340 32.500 0.056 0.000 1.143 102 K HN 0.499 nan 8.250 nan 0.000 0.427 103 R N 1.488 122.023 120.500 0.059 0.000 2.799 103 R HA 0.365 4.704 4.340 -0.001 0.000 0.270 103 R C -1.215 175.046 176.300 -0.065 0.000 1.010 103 R CA -1.029 55.075 56.100 0.007 0.000 0.916 103 R CB 0.639 30.978 30.300 0.065 0.000 1.228 103 R HN 0.472 nan 8.270 nan 0.000 0.469 104 Y N 0.729 120.982 120.300 -0.078 0.000 2.328 104 Y HA 0.357 4.906 4.550 -0.002 0.000 0.337 104 Y C 0.534 176.342 175.900 -0.152 0.000 1.008 104 Y CA -0.900 57.128 58.100 -0.119 0.000 1.129 104 Y CB 1.445 39.812 38.460 -0.155 0.000 1.185 104 Y HN 0.500 nan 8.280 nan 0.000 0.476 105 I N 5.058 125.647 120.570 0.031 0.000 2.677 105 I HA 0.332 4.501 4.170 -0.001 0.000 0.305 105 I C -0.285 175.809 176.117 -0.039 0.000 0.988 105 I CA -0.986 60.299 61.300 -0.024 0.000 1.260 105 I CB 0.675 38.692 38.000 0.028 0.000 1.410 105 I HN 0.558 nan 8.210 nan 0.000 0.523 106 I N 6.492 127.021 120.570 -0.068 0.000 2.588 106 I HA 0.377 4.546 4.170 -0.001 0.000 0.283 106 I C -0.443 175.650 176.117 -0.041 0.000 1.119 106 I CA -0.160 61.102 61.300 -0.064 0.000 1.419 106 I CB 0.759 38.743 38.000 -0.025 0.000 1.394 106 I HN 0.776 nan 8.210 nan 0.000 0.562 107 A N 9.649 132.433 122.820 -0.059 0.000 2.260 107 A HA 0.631 4.950 4.320 -0.001 0.000 0.312 107 A C -2.368 175.194 177.584 -0.035 0.000 1.321 107 A CA -1.560 50.465 52.037 -0.020 0.000 0.928 107 A CB -0.206 18.787 19.000 -0.012 0.000 1.158 107 A HN 0.683 nan 8.150 nan 0.000 0.542 108 P HA 0.025 nan 4.420 nan 0.000 0.270 108 P C -0.452 176.891 177.300 0.072 0.000 1.223 108 P CA -0.226 62.944 63.100 0.117 0.000 0.785 108 P CB 0.640 32.563 31.700 0.371 0.000 0.923 109 D N -0.083 120.360 120.400 0.072 0.000 2.443 109 D HA 0.176 4.815 4.640 -0.001 0.000 0.239 109 D C 1.537 177.870 176.300 0.056 0.000 1.136 109 D CA 1.733 55.764 54.000 0.052 0.000 0.879 109 D CB 0.296 41.127 40.800 0.051 0.000 1.195 109 D HN 0.693 nan 8.370 nan 0.000 0.443 110 G N 2.429 111.253 108.800 0.040 0.000 2.358 110 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.224 110 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.224 110 G C 0.440 175.357 174.900 0.029 0.000 1.073 110 G CA 0.207 45.328 45.100 0.035 0.000 0.635 110 G HN 0.588 nan 8.290 nan 0.000 0.509 111 L N 1.539 122.783 121.223 0.034 0.000 2.554 111 L HA 0.460 4.799 4.340 -0.001 0.000 0.293 111 L C 0.478 177.355 176.870 0.011 0.000 1.252 111 L CA 1.096 55.950 54.840 0.023 0.000 0.862 111 L CB 0.431 42.507 42.059 0.028 0.000 1.113 111 L HN 0.596 nan 8.230 nan 0.000 0.510 112 Q N 1.909 121.709 119.800 -0.001 0.000 2.345 112 Q HA 0.519 4.859 4.340 -0.001 0.000 0.275 112 Q C -1.117 174.870 176.000 -0.022 0.000 1.063 112 Q CA -1.056 54.743 55.803 -0.006 0.000 0.819 112 Q CB 2.057 30.794 28.738 -0.002 0.000 1.356 112 Q HN 0.495 nan 8.270 nan 0.000 0.418 113 V N 0.290 120.189 119.914 -0.025 0.000 2.644 113 V HA 0.354 4.473 4.120 -0.001 0.000 0.305 113 V C 1.084 177.153 176.094 -0.041 0.000 1.053 113 V CA 0.669 62.944 62.300 -0.043 0.000 1.186 113 V CB -0.657 31.145 31.823 -0.035 0.000 0.895 113 V HN 1.008 nan 8.190 nan 0.000 0.490 114 G N 2.512 111.278 108.800 -0.057 0.000 2.452 114 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.275 114 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.275 114 G C -0.372 174.508 174.900 -0.035 0.000 1.131 114 G CA 0.344 45.419 45.100 -0.043 0.000 1.031 114 G HN 1.370 nan 8.290 nan 0.000 0.511 115 Q N -0.730 119.043 119.800 -0.046 0.000 2.345 115 Q HA 0.583 4.922 4.340 -0.001 0.000 0.275 115 Q C -0.530 175.443 176.000 -0.046 0.000 1.063 115 Q CA -0.867 54.915 55.803 -0.035 0.000 0.819 115 Q CB 1.528 30.250 28.738 -0.026 0.000 1.356 115 Q HN 0.299 nan 8.270 nan 0.000 0.418 116 Q N 1.839 121.620 119.800 -0.032 0.000 2.288 116 Q HA 0.464 4.803 4.340 -0.001 0.000 0.258 116 Q C -1.004 174.977 176.000 -0.033 0.000 0.957 116 Q CA -0.210 55.571 55.803 -0.037 0.000 0.919 116 Q CB 1.603 30.332 28.738 -0.016 0.000 1.185 116 Q HN 0.483 nan 8.270 nan 0.000 0.408 117 V N 3.377 123.256 119.914 -0.057 0.000 2.960 117 V HA 0.928 5.047 4.120 -0.001 0.000 0.315 117 V C -1.530 174.553 176.094 -0.018 0.000 1.087 117 V CA -0.536 61.744 62.300 -0.033 0.000 0.982 117 V CB 2.124 33.921 31.823 -0.045 0.000 1.039 117 V HN 0.604 nan 8.190 nan 0.000 0.437 118 V N 3.767 123.702 119.914 0.036 0.000 3.147 118 V HA 0.912 5.031 4.120 -0.001 0.000 0.299 118 V C -0.234 175.928 176.094 0.113 0.000 1.302 118 V CA 0.118 62.470 62.300 0.088 0.000 1.015 118 V CB 2.054 33.925 31.823 0.080 0.000 1.086 118 V HN 1.801 nan 8.190 nan 0.000 0.437 119 A N 2.926 125.831 122.820 0.143 0.000 2.282 119 A HA 1.045 5.364 4.320 -0.001 0.000 0.319 119 A C 0.366 178.051 177.584 0.168 0.000 1.121 119 A CA 0.134 52.266 52.037 0.159 0.000 0.836 119 A CB 1.197 20.254 19.000 0.095 0.000 1.146 119 A HN 2.722 nan 8.150 nan 0.000 0.494 120 G N 0.434 109.408 108.800 0.290 0.000 2.465 120 G HA2 0.200 4.159 3.960 -0.001 0.000 0.681 120 G HA3 0.200 4.159 3.960 -0.001 0.000 0.681 120 G C -2.511 172.395 174.900 0.011 0.000 1.340 120 G CA -0.185 45.037 45.100 0.204 0.000 0.884 120 G HN 0.423 nan 8.290 nan 0.000 0.650 121 P HA -0.007 nan 4.420 nan 0.000 0.219 121 P C 1.254 178.323 177.300 -0.384 0.000 1.146 121 P CA 1.745 64.434 63.100 -0.685 0.000 0.808 121 P CB 0.047 31.035 31.700 -1.186 0.000 0.779 122 D N -1.170 119.129 120.400 -0.169 0.000 2.340 122 D HA 0.059 4.698 4.640 -0.001 0.000 0.220 122 D C 0.476 176.784 176.300 0.013 0.000 1.039 122 D CA -0.133 53.842 54.000 -0.042 0.000 0.866 122 D CB -0.228 40.559 40.800 -0.022 0.000 0.913 122 D HN 0.025 nan 8.370 nan 0.000 0.523 123 A N 2.616 125.446 122.820 0.016 0.000 2.488 123 A HA 0.330 4.649 4.320 -0.001 0.000 0.249 123 A C -1.984 175.633 177.584 0.055 0.000 1.083 123 A CA -1.058 51.007 52.037 0.047 0.000 0.768 123 A CB 0.006 19.047 19.000 0.068 0.000 1.017 123 A HN 0.076 nan 8.150 nan 0.000 0.496 124 P HA 0.012 nan 4.420 nan 0.000 0.268 124 P C -0.351 176.976 177.300 0.046 0.000 1.208 124 P CA -0.032 63.095 63.100 0.045 0.000 0.777 124 P CB 0.369 32.090 31.700 0.035 0.000 0.875 125 I N 2.662 123.258 120.570 0.044 0.000 2.270 125 I HA 0.190 4.359 4.170 -0.001 0.000 0.300 125 I C 0.898 177.032 176.117 0.028 0.000 1.186 125 I CA 0.657 61.980 61.300 0.038 0.000 1.431 125 I CB -1.463 36.559 38.000 0.037 0.000 1.485 125 I HN 0.347 nan 8.210 nan 0.000 0.650 126 Q N 2.520 122.336 119.800 0.026 0.000 2.456 126 Q HA 0.406 4.745 4.340 -0.001 0.000 0.284 126 Q C -0.706 175.305 176.000 0.019 0.000 1.061 126 Q CA -0.970 54.846 55.803 0.022 0.000 0.799 126 Q CB 3.436 32.187 28.738 0.021 0.000 1.445 126 Q HN 0.150 nan 8.270 nan 0.000 0.411 127 V N 1.757 121.683 119.914 0.020 0.000 2.717 127 V HA -0.103 4.016 4.120 -0.001 0.000 0.302 127 V C 1.390 177.500 176.094 0.028 0.000 1.097 127 V CA 2.328 64.644 62.300 0.026 0.000 1.262 127 V CB -0.528 31.315 31.823 0.032 0.000 0.846 127 V HN 1.154 nan 8.190 nan 0.000 0.485 128 G N 3.907 112.725 108.800 0.029 0.000 2.284 128 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.247 128 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.247 128 G C 0.220 175.142 174.900 0.037 0.000 1.012 128 G CA 0.118 45.245 45.100 0.045 0.000 0.618 128 G HN 0.670 nan 8.290 nan 0.000 0.521 129 N N 1.708 120.427 118.700 0.032 0.000 2.520 129 N HA 0.562 5.301 4.740 -0.001 0.000 0.273 129 N C 0.435 175.992 175.510 0.078 0.000 1.155 129 N CA 0.767 53.851 53.050 0.057 0.000 0.967 129 N CB 1.393 39.913 38.487 0.055 0.000 1.092 129 N HN 0.802 nan 8.380 nan 0.000 0.457 130 A N 2.068 124.972 122.820 0.139 0.000 2.304 130 A HA 0.736 5.055 4.320 -0.001 0.000 0.301 130 A C -0.538 177.242 177.584 0.327 0.000 1.132 130 A CA -0.273 51.905 52.037 0.235 0.000 0.819 130 A CB 0.219 19.388 19.000 0.282 0.000 1.094 130 A HN 0.552 nan 8.150 nan 0.000 0.492 131 L N 1.608 122.979 121.223 0.247 0.000 2.545 131 L HA 0.459 4.798 4.340 -0.001 0.000 0.258 131 L C -2.690 173.821 176.870 -0.598 0.000 0.942 131 L CA -1.299 53.468 54.840 -0.122 0.000 0.855 131 L CB 2.262 44.305 42.059 -0.027 0.000 1.374 131 L HN 0.394 nan 8.230 nan 0.000 0.411 132 P HA 0.177 nan 4.420 nan 0.000 0.268 132 P C 1.012 178.178 177.300 -0.224 0.000 1.205 132 P CA -0.180 62.449 63.100 -0.786 0.000 0.771 132 P CB 0.689 32.018 31.700 -0.618 0.000 0.858 133 L N 1.822 122.993 121.223 -0.086 0.000 2.021 133 L HA -0.284 4.056 4.340 -0.001 0.000 0.215 133 L C 2.638 179.525 176.870 0.029 0.000 1.074 133 L CA 1.815 56.655 54.840 0.000 0.000 0.760 133 L CB -0.647 41.432 42.059 0.034 0.000 0.889 133 L HN 0.472 nan 8.230 nan 0.000 0.433 134 R N -0.744 119.783 120.500 0.045 0.000 2.270 134 R HA -0.269 4.071 4.340 -0.001 0.000 0.260 134 R C 1.794 178.057 176.300 -0.061 0.000 1.127 134 R CA 2.216 58.329 56.100 0.022 0.000 0.969 134 R CB -0.542 29.840 30.300 0.137 0.000 0.918 134 R HN 0.243 nan 8.270 nan 0.000 0.455 135 F N -0.427 119.475 119.950 -0.080 0.000 2.693 135 F HA 0.208 4.734 4.527 -0.001 0.000 0.303 135 F C 0.143 175.915 175.800 -0.045 0.000 1.097 135 F CA -0.249 57.715 58.000 -0.061 0.000 1.330 135 F CB 0.402 39.358 39.000 -0.072 0.000 1.067 135 F HN -0.143 nan 8.300 nan 0.000 0.565 136 I N 1.421 122.034 120.570 0.072 0.000 2.353 136 I HA 0.270 4.439 4.170 -0.001 0.000 0.293 136 I C -2.135 173.987 176.117 0.008 0.000 0.992 136 I CA -2.639 58.685 61.300 0.040 0.000 1.268 136 I CB 0.292 38.308 38.000 0.028 0.000 1.387 136 I HN -0.201 nan 8.210 nan 0.000 0.478 137 P HA -0.019 nan 4.420 nan 0.000 0.262 137 P C -0.134 177.165 177.300 -0.002 0.000 1.182 137 P CA -0.071 63.027 63.100 -0.003 0.000 0.761 137 P CB 0.350 32.053 31.700 0.006 0.000 0.795 138 V N 4.212 124.121 119.914 -0.009 0.000 2.814 138 V HA 0.147 4.267 4.120 -0.001 0.000 0.307 138 V C 1.447 177.543 176.094 0.003 0.000 1.089 138 V CA 1.844 64.142 62.300 -0.003 0.000 1.212 138 V CB -0.449 31.371 31.823 -0.006 0.000 0.912 138 V HN 1.009 nan 8.190 nan 0.000 0.497 139 G N 3.661 112.466 108.800 0.008 0.000 2.198 139 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 139 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 139 G C 0.182 175.089 174.900 0.013 0.000 1.025 139 G CA 0.608 45.715 45.100 0.011 0.000 0.769 139 G HN 1.753 nan 8.290 nan 0.000 0.507 140 T N -2.222 112.340 114.554 0.013 0.000 2.907 140 T HA 0.715 5.065 4.350 -0.001 0.000 0.284 140 T C 0.474 175.184 174.700 0.017 0.000 1.004 140 T CA -0.290 61.819 62.100 0.014 0.000 1.063 140 T CB 2.364 71.239 68.868 0.012 0.000 0.992 140 T HN 1.481 nan 8.240 nan 0.000 0.483 141 V N 1.182 121.108 119.914 0.020 0.000 2.614 141 V HA 0.764 4.883 4.120 -0.001 0.000 0.291 141 V C 0.223 176.327 176.094 0.015 0.000 1.049 141 V CA -0.688 61.629 62.300 0.028 0.000 1.038 141 V CB 0.602 32.448 31.823 0.038 0.000 0.980 141 V HN 0.882 nan 8.190 nan 0.000 0.481 142 V N 4.510 124.435 119.914 0.019 0.000 3.147 142 V HA 0.684 4.803 4.120 -0.001 0.000 0.306 142 V C -0.580 175.532 176.094 0.029 0.000 1.209 142 V CA -0.321 61.961 62.300 -0.030 0.000 1.023 142 V CB 2.348 34.158 31.823 -0.021 0.000 1.059 142 V HN 1.335 nan 8.190 nan 0.000 0.435 143 H N 2.240 121.347 119.070 0.062 0.000 3.471 143 H HA 0.723 5.278 4.556 -0.001 0.000 0.318 143 H C 0.400 175.774 175.328 0.077 0.000 1.676 143 H CA -0.420 55.664 56.048 0.060 0.000 1.293 143 H CB 1.607 31.403 29.762 0.058 0.000 1.738 143 H HN 1.646 nan 8.280 nan 0.000 0.690 144 A N 0.451 123.555 122.820 0.474 0.000 2.364 144 A HA -0.137 4.182 4.320 -0.001 0.000 0.288 144 A C -0.094 177.608 177.584 0.196 0.000 1.433 144 A CA 0.841 53.083 52.037 0.342 0.000 0.757 144 A CB -2.523 16.808 19.000 0.552 0.000 1.098 144 A HN 0.425 nan 8.150 nan 0.000 0.380 145 V N 1.925 121.913 119.914 0.124 0.000 2.461 145 V HA 0.183 4.302 4.120 -0.001 0.000 0.275 145 V C 1.036 177.184 176.094 0.089 0.000 1.047 145 V CA -0.523 61.841 62.300 0.106 0.000 0.955 145 V CB 1.118 32.990 31.823 0.082 0.000 0.988 145 V HN 0.701 nan 8.190 nan 0.000 0.471 146 E N 2.269 122.550 120.200 0.135 0.000 2.442 146 E HA -0.006 4.343 4.350 -0.001 0.000 0.260 146 E C 0.319 176.969 176.600 0.084 0.000 1.148 146 E CA -0.130 56.347 56.400 0.128 0.000 0.976 146 E CB 0.775 30.593 29.700 0.197 0.000 0.967 146 E HN 0.491 nan 8.360 nan 0.000 0.454 147 L N 0.969 122.229 121.223 0.061 0.000 2.541 147 L HA 0.174 4.514 4.340 -0.001 0.000 0.187 147 L C 0.244 177.138 176.870 0.040 0.000 1.098 147 L CA 1.159 56.023 54.840 0.040 0.000 0.846 147 L CB 0.343 42.410 42.059 0.013 0.000 1.151 147 L HN 0.437 nan 8.230 nan 0.000 0.492 148 E N 1.180 121.396 120.200 0.028 0.000 2.250 148 E HA 0.315 4.665 4.350 -0.001 0.000 0.269 148 E C -2.406 174.197 176.600 0.006 0.000 1.018 148 E CA -2.309 54.099 56.400 0.014 0.000 0.873 148 E CB 0.913 30.613 29.700 -0.001 0.000 1.134 148 E HN 0.104 nan 8.360 nan 0.000 0.403 149 P HA 0.049 nan 4.420 nan 0.000 0.278 149 P C -0.707 176.525 177.300 -0.113 0.000 1.238 149 P CA -0.188 62.842 63.100 -0.116 0.000 0.794 149 P CB 0.732 32.247 31.700 -0.308 0.000 0.955 150 K N 0.482 120.792 120.400 -0.150 0.000 3.407 150 K HA -0.171 4.148 4.320 -0.001 0.000 0.312 150 K C 0.508 177.258 176.600 0.249 0.000 1.302 150 K CA 1.056 57.190 56.287 -0.255 0.000 0.931 150 K CB -1.949 30.299 32.500 -0.421 0.000 1.257 150 K HN 0.633 nan 8.250 nan 0.000 0.454 151 K N 0.337 120.879 120.400 0.236 0.000 2.374 151 K HA 0.182 4.501 4.320 -0.001 0.000 0.202 151 K C 0.593 177.305 176.600 0.187 0.000 1.040 151 K CA 0.552 56.946 56.287 0.179 0.000 1.085 151 K CB 1.063 33.615 32.500 0.087 0.000 0.873 151 K HN 0.426 nan 8.250 nan 0.000 0.539 152 G N 1.462 110.423 108.800 0.270 0.000 2.719 152 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.686 152 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.686 152 G C -0.438 174.527 174.900 0.108 0.000 1.201 152 G CA -0.632 44.570 45.100 0.170 0.000 0.768 152 G HN 0.240 nan 8.290 nan 0.000 0.629 153 A N 0.943 123.813 122.820 0.083 0.000 2.540 153 A HA 0.616 4.936 4.320 -0.001 0.000 0.239 153 A C 1.159 178.617 177.584 -0.211 0.000 1.061 153 A CA 1.393 53.423 52.037 -0.011 0.000 0.758 153 A CB 0.346 19.369 19.000 0.039 0.000 0.991 153 A HN 1.054 nan 8.150 nan 0.000 0.502 154 K N 0.701 121.018 120.400 -0.138 0.000 2.589 154 K HA 0.240 4.560 4.320 -0.001 0.000 0.218 154 K C -0.829 175.704 176.600 -0.111 0.000 1.468 154 K CA -0.084 56.106 56.287 -0.161 0.000 1.002 154 K CB 0.323 32.774 32.500 -0.081 0.000 1.200 154 K HN 0.568 nan 8.250 nan 0.000 0.614 155 L N 0.540 121.728 121.223 -0.058 0.000 2.286 155 L HA 0.569 4.908 4.340 -0.001 0.000 0.265 155 L C -0.521 176.352 176.870 0.006 0.000 1.012 155 L CA -0.724 54.106 54.840 -0.017 0.000 0.818 155 L CB 1.263 43.331 42.059 0.014 0.000 1.337 155 L HN 0.118 nan 8.230 nan 0.000 0.438 156 A N 1.882 124.716 122.820 0.022 0.000 1.463 156 A HA -0.159 4.160 4.320 -0.001 0.000 0.231 156 A C 0.630 178.234 177.584 0.034 0.000 1.159 156 A CA 1.580 53.643 52.037 0.044 0.000 0.916 156 A CB -0.840 18.214 19.000 0.089 0.000 1.047 156 A HN 0.844 nan 8.150 nan 0.000 0.190 157 R N 0.897 121.391 120.500 -0.011 0.000 2.471 157 R HA 0.448 4.788 4.340 -0.001 0.000 0.340 157 R C 0.878 177.150 176.300 -0.047 0.000 0.743 157 R CA 0.307 56.385 56.100 -0.036 0.000 0.989 157 R CB -0.573 29.711 30.300 -0.027 0.000 1.631 157 R HN 1.095 nan 8.270 nan 0.000 0.541 158 A N 1.602 124.396 122.820 -0.043 0.000 1.943 158 A HA 0.694 5.013 4.320 -0.001 0.000 0.213 158 A C 0.913 178.442 177.584 -0.092 0.000 1.181 158 A CA 0.932 52.936 52.037 -0.054 0.000 0.653 158 A CB 0.311 19.303 19.000 -0.013 0.000 0.833 158 A HN 0.771 nan 8.150 nan 0.000 0.451 159 A N -3.543 119.240 122.820 -0.061 0.000 1.348 159 A HA 0.514 4.833 4.320 -0.001 0.000 0.274 159 A C 1.028 178.613 177.584 0.002 0.000 0.646 159 A CA 0.142 52.148 52.037 -0.052 0.000 0.481 159 A CB -1.058 17.903 19.000 -0.065 0.000 1.216 159 A HN 2.155 nan 8.150 nan 0.000 0.344 160 G N 1.817 110.620 108.800 0.005 0.000 2.243 160 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.276 160 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.276 160 G C 0.705 175.627 174.900 0.036 0.000 0.997 160 G CA 1.817 46.934 45.100 0.029 0.000 0.693 160 G HN 2.427 nan 8.290 nan 0.000 0.529 161 T N 0.137 114.706 114.554 0.026 0.000 2.930 161 T HA 0.566 4.915 4.350 -0.001 0.000 0.306 161 T C 0.515 175.256 174.700 0.068 0.000 1.045 161 T CA 0.332 62.455 62.100 0.038 0.000 1.134 161 T CB 1.752 70.634 68.868 0.024 0.000 0.961 161 T HN 1.176 nan 8.240 nan 0.000 0.545 162 S N 0.032 115.777 115.700 0.074 0.000 2.794 162 S HA 0.909 5.378 4.470 -0.001 0.000 0.299 162 S C -1.112 173.535 174.600 0.078 0.000 1.179 162 S CA -1.055 57.204 58.200 0.098 0.000 0.838 162 S CB 1.612 64.862 63.200 0.083 0.000 1.206 162 S HN 1.304 nan 8.310 nan 0.000 0.523 163 A N 0.185 123.048 122.820 0.072 0.000 2.549 163 A HA 0.732 5.051 4.320 -0.001 0.000 0.297 163 A C -1.470 176.140 177.584 0.043 0.000 1.061 163 A CA -0.753 51.316 52.037 0.053 0.000 0.690 163 A CB 1.520 20.553 19.000 0.055 0.000 1.287 163 A HN 0.634 nan 8.150 nan 0.000 0.402 164 Q N 1.576 121.397 119.800 0.035 0.000 2.245 164 Q HA 0.402 4.742 4.340 -0.001 0.000 0.256 164 Q C -0.539 175.478 176.000 0.028 0.000 0.942 164 Q CA -0.772 55.048 55.803 0.029 0.000 0.896 164 Q CB 1.864 30.617 28.738 0.025 0.000 1.272 164 Q HN 0.671 nan 8.270 nan 0.000 0.442 165 I N 2.116 122.700 120.570 0.024 0.000 2.379 165 I HA 0.048 4.217 4.170 -0.001 0.000 0.290 165 I C 0.661 176.789 176.117 0.019 0.000 1.063 165 I CA 0.048 61.362 61.300 0.024 0.000 1.351 165 I CB 0.632 38.644 38.000 0.019 0.000 1.410 165 I HN 0.566 nan 8.210 nan 0.000 0.505 166 Q N 4.037 123.849 119.800 0.021 0.000 2.319 166 Q HA 0.396 4.735 4.340 -0.001 0.000 0.202 166 Q C 0.529 176.537 176.000 0.013 0.000 0.896 166 Q CA 0.250 56.063 55.803 0.017 0.000 0.942 166 Q CB 0.796 29.544 28.738 0.018 0.000 1.083 166 Q HN 1.036 nan 8.270 nan 0.000 0.510 167 G N -0.370 108.439 108.800 0.014 0.000 2.347 167 G HA2 0.027 3.986 3.960 -0.001 0.000 0.341 167 G HA3 0.027 3.986 3.960 -0.001 0.000 0.341 167 G C -1.427 173.483 174.900 0.017 0.000 1.287 167 G CA -1.109 43.996 45.100 0.010 0.000 0.984 167 G HN 0.076 nan 8.290 nan 0.000 0.526 168 R N -0.418 120.090 120.500 0.013 0.000 2.854 168 R HA 0.653 4.992 4.340 -0.001 0.000 0.271 168 R C -0.973 175.346 176.300 0.031 0.000 0.996 168 R CA -0.924 55.190 56.100 0.022 0.000 0.961 168 R CB 2.128 32.427 30.300 -0.001 0.000 1.182 168 R HN 0.384 nan 8.270 nan 0.000 0.479 169 E N 1.577 121.813 120.200 0.059 0.000 3.588 169 E HA 0.160 4.509 4.350 -0.001 0.000 0.213 169 E C 0.587 177.221 176.600 0.058 0.000 1.168 169 E CA 0.014 56.453 56.400 0.064 0.000 1.254 169 E CB 1.171 30.928 29.700 0.094 0.000 1.302 169 E HN 0.978 nan 8.360 nan 0.000 0.429 170 G N 2.706 111.514 108.800 0.013 0.000 3.581 170 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.336 170 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.336 170 G C 0.835 175.702 174.900 -0.056 0.000 1.259 170 G CA 0.733 45.823 45.100 -0.017 0.000 1.001 170 G HN 0.428 nan 8.290 nan 0.000 0.662 171 D N 0.356 120.699 120.400 -0.095 0.000 2.349 171 D HA 0.354 4.993 4.640 -0.001 0.000 0.224 171 D C 0.818 176.745 176.300 -0.621 0.000 1.029 171 D CA 0.574 54.394 54.000 -0.301 0.000 0.879 171 D CB 0.095 40.694 40.800 -0.335 0.000 0.906 171 D HN 0.419 nan 8.370 nan 0.000 0.528 172 Y N -1.152 119.043 120.300 -0.175 0.000 3.175 172 Y HA 0.577 5.127 4.550 -0.001 0.000 0.313 172 Y C -0.047 175.822 175.900 -0.052 0.000 1.525 172 Y CA -0.935 57.080 58.100 -0.141 0.000 0.992 172 Y CB 1.055 39.462 38.460 -0.088 0.000 1.347 172 Y HN -0.386 nan 8.280 nan 0.000 0.691 173 V N 0.407 120.459 119.914 0.231 0.000 3.174 173 V HA 0.386 4.505 4.120 -0.001 0.000 0.280 173 V C -1.967 174.190 176.094 0.104 0.000 1.554 173 V CA -0.860 61.510 62.300 0.116 0.000 1.016 173 V CB 2.158 34.033 31.823 0.086 0.000 1.197 173 V HN 0.476 nan 8.190 nan 0.000 0.453 174 I N 5.431 126.039 120.570 0.063 0.000 2.420 174 I HA 0.469 4.638 4.170 -0.001 0.000 0.282 174 I C -0.500 175.641 176.117 0.039 0.000 1.019 174 I CA -0.326 61.002 61.300 0.047 0.000 1.130 174 I CB 1.451 39.471 38.000 0.033 0.000 1.262 174 I HN 0.313 nan 8.210 nan 0.000 0.454 175 L N 5.780 127.027 121.223 0.041 0.000 2.312 175 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 175 L C 0.471 177.359 176.870 0.031 0.000 1.070 175 L CA -0.679 54.184 54.840 0.038 0.000 0.805 175 L CB 1.267 43.352 42.059 0.043 0.000 1.174 175 L HN 0.579 nan 8.230 nan 0.000 0.434 176 R N 3.950 124.467 120.500 0.029 0.000 2.235 176 R HA 0.404 4.743 4.340 -0.001 0.000 0.338 176 R C -0.661 175.657 176.300 0.030 0.000 1.087 176 R CA -0.466 55.650 56.100 0.026 0.000 0.948 176 R CB 0.091 30.406 30.300 0.024 0.000 1.099 176 R HN 0.555 nan 8.270 nan 0.000 0.483 177 L N 6.298 127.539 121.223 0.029 0.000 2.467 177 L HA 0.196 4.535 4.340 -0.001 0.000 0.270 177 L C -1.017 175.871 176.870 0.029 0.000 1.205 177 L CA -1.857 53.001 54.840 0.030 0.000 0.828 177 L CB 0.412 42.487 42.059 0.026 0.000 1.101 177 L HN 0.500 nan 8.230 nan 0.000 0.479 178 P HA -0.169 nan 4.420 nan 0.000 0.217 178 P C 1.471 178.787 177.300 0.026 0.000 1.148 178 P CA 1.194 64.312 63.100 0.031 0.000 0.828 178 P CB 0.134 31.853 31.700 0.033 0.000 0.783 179 S N -0.792 114.922 115.700 0.023 0.000 2.413 179 S HA -0.117 4.352 4.470 -0.001 0.000 0.237 179 S C 1.899 176.510 174.600 0.019 0.000 1.044 179 S CA 1.850 60.062 58.200 0.020 0.000 1.024 179 S CB -1.166 62.045 63.200 0.018 0.000 0.829 179 S HN 0.485 nan 8.310 nan 0.000 0.475 180 G N 0.848 109.660 108.800 0.020 0.000 2.195 180 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 180 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 180 G C -0.025 174.885 174.900 0.016 0.000 0.984 180 G CA 0.338 45.449 45.100 0.018 0.000 0.633 180 G HN 0.589 nan 8.290 nan 0.000 0.525 181 E N 0.489 120.699 120.200 0.017 0.000 2.442 181 E HA 0.343 4.692 4.350 -0.001 0.000 0.262 181 E C 0.221 176.831 176.600 0.017 0.000 1.004 181 E CA -0.187 56.222 56.400 0.016 0.000 0.928 181 E CB 0.140 29.849 29.700 0.016 0.000 0.937 181 E HN 0.241 nan 8.360 nan 0.000 0.446 182 L N 5.476 126.708 121.223 0.015 0.000 2.280 182 L HA 0.419 4.758 4.340 -0.001 0.000 0.287 182 L C 0.045 176.926 176.870 0.018 0.000 1.023 182 L CA -0.345 54.505 54.840 0.016 0.000 0.819 182 L CB 1.198 43.264 42.059 0.011 0.000 1.212 182 L HN 0.617 nan 8.230 nan 0.000 0.420 183 R N 3.332 123.846 120.500 0.023 0.000 2.686 183 R HA 0.374 4.713 4.340 -0.001 0.000 0.283 183 R C -0.806 175.509 176.300 0.025 0.000 0.978 183 R CA -0.881 55.236 56.100 0.027 0.000 0.897 183 R CB 2.325 32.642 30.300 0.028 0.000 1.192 183 R HN 0.496 nan 8.270 nan 0.000 0.457 184 K N 2.731 123.139 120.400 0.013 0.000 2.349 184 K HA 0.244 4.563 4.320 -0.001 0.000 0.288 184 K C -0.539 176.032 176.600 -0.048 0.000 1.058 184 K CA -0.227 56.042 56.287 -0.031 0.000 0.953 184 K CB 1.331 33.756 32.500 -0.126 0.000 0.997 184 K HN 0.208 nan 8.250 nan 0.000 0.477 185 V N 2.157 122.137 119.914 0.111 0.000 2.864 185 V HA 0.160 4.279 4.120 -0.001 0.000 0.314 185 V C -0.171 176.222 176.094 0.499 0.000 1.073 185 V CA -1.042 61.381 62.300 0.205 0.000 0.956 185 V CB 1.710 33.606 31.823 0.122 0.000 1.023 185 V HN 0.785 nan 8.190 nan 0.000 0.435 186 H N 1.268 120.533 119.070 0.324 0.000 2.707 186 H HA 0.294 4.849 4.556 -0.001 0.000 0.359 186 H C 1.319 176.595 175.328 -0.087 0.000 1.113 186 H CA 0.569 56.559 56.048 -0.097 0.000 1.422 186 H CB 1.617 31.226 29.762 -0.254 0.000 1.443 186 H HN 0.805 nan 8.280 nan 0.000 0.591 187 G N 2.767 111.695 108.800 0.214 0.000 2.418 187 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 187 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 187 G C 1.296 176.258 174.900 0.104 0.000 1.158 187 G CA 0.372 45.555 45.100 0.139 0.000 0.771 187 G HN 0.648 nan 8.290 nan 0.000 0.545 188 E N -0.161 120.089 120.200 0.084 0.000 2.265 188 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 188 E C 1.008 177.539 176.600 -0.114 0.000 0.996 188 E CA 0.006 56.318 56.400 -0.147 0.000 0.832 188 E CB -0.505 28.959 29.700 -0.393 0.000 0.756 188 E HN 0.260 nan 8.360 nan 0.000 0.491 189 C N 2.030 121.306 119.300 -0.040 0.000 2.638 189 C HA -0.028 4.431 4.460 -0.001 0.000 0.410 189 C C 0.528 175.566 174.990 0.079 0.000 1.404 189 C CA -0.494 58.558 59.018 0.056 0.000 1.651 189 C CB -1.854 25.939 27.740 0.087 0.000 2.495 189 C HN 0.168 nan 8.230 nan 0.000 0.606 190 Y N 2.570 122.943 120.300 0.121 0.000 2.587 190 Y HA 0.381 4.930 4.550 -0.001 0.000 0.344 190 Y C 0.854 176.829 175.900 0.125 0.000 1.061 190 Y CA 0.526 58.715 58.100 0.148 0.000 1.370 190 Y CB 0.216 38.822 38.460 0.243 0.000 1.163 190 Y HN 0.841 nan 8.280 nan 0.000 0.527 191 A N 2.710 125.625 122.820 0.159 0.000 2.261 191 A HA 0.723 5.042 4.320 -0.001 0.000 0.323 191 A C -0.101 177.552 177.584 0.116 0.000 1.107 191 A CA -0.406 51.705 52.037 0.124 0.000 0.883 191 A CB 0.872 19.906 19.000 0.057 0.000 1.251 191 A HN 0.568 nan 8.150 nan 0.000 0.502 192 T N -0.733 113.823 114.554 0.004 0.000 2.812 192 T HA 0.480 4.829 4.350 -0.001 0.000 0.282 192 T C -0.438 174.063 174.700 -0.332 0.000 0.990 192 T CA -0.483 61.559 62.100 -0.096 0.000 0.960 192 T CB 0.670 69.531 68.868 -0.012 0.000 0.948 192 T HN 0.768 nan 8.240 nan 0.000 0.438 193 V N 4.977 124.794 119.914 -0.162 0.000 2.681 193 V HA 0.450 4.569 4.120 -0.001 0.000 0.306 193 V C 1.442 177.417 176.094 -0.199 0.000 1.077 193 V CA 2.186 64.406 62.300 -0.133 0.000 1.224 193 V CB -0.235 31.564 31.823 -0.040 0.000 0.879 193 V HN 1.580 nan 8.190 nan 0.000 0.494 194 G N 3.699 112.435 108.800 -0.107 0.000 2.498 194 G HA2 0.399 4.358 3.960 -0.001 0.000 0.651 194 G HA3 0.399 4.358 3.960 -0.001 0.000 0.651 194 G C -0.571 174.427 174.900 0.163 0.000 1.284 194 G CA -0.171 44.940 45.100 0.018 0.000 0.950 194 G HN 1.707 nan 8.290 nan 0.000 0.511 195 A N -1.358 121.616 122.820 0.256 0.000 2.354 195 A HA 0.843 5.162 4.320 -0.001 0.000 0.321 195 A C 1.331 179.044 177.584 0.215 0.000 1.125 195 A CA 0.390 52.587 52.037 0.267 0.000 0.799 195 A CB 1.792 20.867 19.000 0.125 0.000 1.293 195 A HN 1.819 nan 8.150 nan 0.000 0.452 196 V N 1.341 121.282 119.914 0.045 0.000 2.490 196 V HA 0.116 4.236 4.120 -0.001 0.000 0.250 196 V C 1.614 177.652 176.094 -0.093 0.000 1.061 196 V CA 1.954 64.142 62.300 -0.186 0.000 1.064 196 V CB -1.883 29.838 31.823 -0.170 0.000 0.670 196 V HN 2.048 nan 8.190 nan 0.000 0.461 197 G N -0.105 108.686 108.800 -0.016 0.000 2.860 197 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.553 197 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.553 197 G C 0.131 175.020 174.900 -0.018 0.000 1.439 197 G CA 0.137 45.235 45.100 -0.003 0.000 0.879 197 G HN 0.869 nan 8.290 nan 0.000 0.545 198 N N -1.463 117.236 118.700 -0.001 0.000 2.699 198 N HA -0.117 4.622 4.740 -0.001 0.000 0.256 198 N C 1.467 176.995 175.510 0.031 0.000 0.993 198 N CA 1.086 54.142 53.050 0.010 0.000 0.759 198 N CB -0.946 37.533 38.487 -0.014 0.000 0.906 198 N HN 1.956 nan 8.380 nan 0.000 0.541 199 A N -0.125 122.715 122.820 0.033 0.000 2.209 199 A HA -0.084 4.235 4.320 -0.001 0.000 0.212 199 A C 1.585 179.203 177.584 0.056 0.000 1.158 199 A CA 0.967 53.031 52.037 0.044 0.000 0.742 199 A CB 0.090 19.111 19.000 0.035 0.000 0.790 199 A HN 0.597 nan 8.150 nan 0.000 0.472 200 D N -1.443 118.988 120.400 0.051 0.000 2.355 200 D HA -0.067 4.572 4.640 -0.001 0.000 0.218 200 D C 1.429 177.759 176.300 0.051 0.000 1.004 200 D CA 0.665 54.686 54.000 0.036 0.000 0.880 200 D CB -0.085 40.723 40.800 0.014 0.000 0.911 200 D HN 0.728 nan 8.370 nan 0.000 0.528 201 H N 2.864 121.925 119.070 -0.015 0.000 2.319 201 H HA -0.185 4.370 4.556 -0.002 0.000 0.297 201 H C 2.170 177.496 175.328 -0.004 0.000 1.097 201 H CA 2.512 58.553 56.048 -0.012 0.000 1.285 201 H CB 0.088 29.842 29.762 -0.013 0.000 1.368 201 H HN 0.072 nan 8.280 nan 0.000 0.495 202 K N -0.205 120.148 120.400 -0.079 0.000 2.089 202 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 202 K C 1.093 177.603 176.600 -0.149 0.000 1.048 202 K CA 1.918 58.123 56.287 -0.137 0.000 0.926 202 K CB -0.298 32.190 32.500 -0.020 0.000 0.714 202 K HN 0.297 nan 8.250 nan 0.000 0.448 203 N N 1.762 120.407 118.700 -0.091 0.000 2.501 203 N HA 0.076 4.815 4.740 -0.001 0.000 0.195 203 N C 0.368 175.835 175.510 -0.071 0.000 1.213 203 N CA 0.365 53.376 53.050 -0.065 0.000 0.864 203 N CB -0.259 38.210 38.487 -0.031 0.000 0.999 203 N HN 0.544 nan 8.380 nan 0.000 0.454 204 I N -2.066 118.434 120.570 -0.118 0.000 2.365 204 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 204 I C -0.375 175.701 176.117 -0.069 0.000 1.004 204 I CA -0.727 60.529 61.300 -0.073 0.000 1.311 204 I CB 1.088 39.053 38.000 -0.058 0.000 1.401 204 I HN -0.384 nan 8.210 nan 0.000 0.491 205 V N 7.807 127.702 119.914 -0.031 0.000 2.364 205 V HA 0.148 4.267 4.120 -0.001 0.000 0.272 205 V C 1.316 177.384 176.094 -0.043 0.000 1.036 205 V CA -0.511 61.763 62.300 -0.044 0.000 0.880 205 V CB 1.238 33.044 31.823 -0.029 0.000 0.991 205 V HN 0.811 nan 8.190 nan 0.000 0.460 206 L N 3.923 125.106 121.223 -0.066 0.000 1.971 206 L HA -0.072 4.267 4.340 -0.001 0.000 0.215 206 L C 1.728 178.527 176.870 -0.118 0.000 1.072 206 L CA 2.493 57.281 54.840 -0.087 0.000 0.758 206 L CB -0.967 41.032 42.059 -0.100 0.000 0.889 206 L HN 0.998 nan 8.230 nan 0.000 0.433 207 G N -0.065 108.677 108.800 -0.098 0.000 3.035 207 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 207 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 207 G C 0.115 174.945 174.900 -0.116 0.000 1.524 207 G CA 0.159 45.209 45.100 -0.084 0.000 1.038 207 G HN 0.450 nan 8.290 nan 0.000 0.561 208 K N 1.509 121.803 120.400 -0.177 0.000 2.402 208 K HA 0.515 4.834 4.320 -0.001 0.000 0.265 208 K C 1.424 177.898 176.600 -0.210 0.000 0.978 208 K CA 0.814 56.988 56.287 -0.187 0.000 0.913 208 K CB 0.805 33.165 32.500 -0.234 0.000 0.954 208 K HN 1.403 nan 8.250 nan 0.000 0.511 209 A N 2.431 125.149 122.820 -0.170 0.000 2.123 209 A HA 0.102 4.421 4.320 -0.001 0.000 0.214 209 A C 1.295 178.760 177.584 -0.199 0.000 1.152 209 A CA 0.927 52.873 52.037 -0.151 0.000 0.728 209 A CB -0.693 18.248 19.000 -0.099 0.000 0.814 209 A HN 0.891 nan 8.150 nan 0.000 0.464 210 G N -1.732 106.902 108.800 -0.278 0.000 2.418 210 G HA2 0.267 4.226 3.960 -0.001 0.000 0.276 210 G HA3 0.267 4.226 3.960 -0.001 0.000 0.276 210 G C 0.714 175.162 174.900 -0.754 0.000 1.442 210 G CA 0.797 45.633 45.100 -0.439 0.000 1.066 210 G HN 0.725 nan 8.290 nan 0.000 0.553 211 R N -2.664 116.872 120.500 -1.606 0.000 1.196 211 R HA -0.281 4.058 4.340 -0.001 0.000 0.018 211 R C 2.261 178.332 176.300 -0.382 0.000 0.961 211 R CA 2.677 58.005 56.100 -1.286 0.000 1.985 211 R CB -1.821 27.938 30.300 -0.903 0.000 0.134 211 R HN 0.522 nan 8.270 nan 0.000 0.731 212 S N -0.340 115.194 115.700 -0.278 0.000 2.372 212 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 212 S C 1.618 176.199 174.600 -0.032 0.000 1.044 212 S CA 1.641 59.782 58.200 -0.098 0.000 1.050 212 S CB -0.241 62.905 63.200 -0.090 0.000 0.901 212 S HN 0.404 nan 8.310 nan 0.000 0.447 213 R N 0.419 120.862 120.500 -0.095 0.000 2.080 213 R HA -0.072 4.267 4.340 -0.001 0.000 0.236 213 R C 1.987 178.419 176.300 0.220 0.000 1.137 213 R CA 1.417 57.542 56.100 0.042 0.000 0.943 213 R CB -1.382 28.935 30.300 0.028 0.000 0.846 213 R HN 0.550 nan 8.270 nan 0.000 0.431 214 W N 1.204 122.549 121.300 0.075 0.000 2.313 214 W HA -0.109 4.551 4.660 -0.001 0.000 0.293 214 W C 1.886 178.477 176.519 0.120 0.000 1.216 214 W CA 0.480 57.888 57.345 0.104 0.000 1.223 214 W CB -1.033 28.496 29.460 0.115 0.000 1.138 214 W HN 0.067 nan 8.180 nan 0.000 0.535 215 L N 0.356 121.765 121.223 0.309 0.000 2.650 215 L HA 0.147 4.486 4.340 -0.001 0.000 0.235 215 L C 1.887 178.866 176.870 0.182 0.000 1.149 215 L CA 0.850 55.826 54.840 0.226 0.000 0.887 215 L CB -1.214 40.946 42.059 0.169 0.000 1.021 215 L HN 0.258 nan 8.230 nan 0.000 0.441 216 G N 0.820 109.731 108.800 0.185 0.000 2.148 216 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 216 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 216 G C 0.322 175.298 174.900 0.127 0.000 0.981 216 G CA -0.185 45.004 45.100 0.148 0.000 0.670 216 G HN 0.450 nan 8.290 nan 0.000 0.528 217 R N 0.986 121.560 120.500 0.123 0.000 2.230 217 R HA 0.364 4.703 4.340 -0.001 0.000 0.337 217 R C 0.651 177.016 176.300 0.107 0.000 1.063 217 R CA -0.680 55.490 56.100 0.116 0.000 0.935 217 R CB 0.755 31.117 30.300 0.103 0.000 1.121 217 R HN 0.201 nan 8.270 nan 0.000 0.486 218 R N 3.044 123.626 120.500 0.137 0.000 2.615 218 R HA 0.201 4.540 4.340 -0.001 0.000 0.270 218 R C -2.043 174.328 176.300 0.118 0.000 1.081 218 R CA -1.804 54.377 56.100 0.135 0.000 1.154 218 R CB 0.277 30.680 30.300 0.171 0.000 1.063 218 R HN 0.377 nan 8.270 nan 0.000 0.519 219 P HA -0.031 nan 4.420 nan 0.000 0.264 219 P C -0.807 176.369 177.300 -0.207 0.000 1.193 219 P CA 0.485 63.565 63.100 -0.034 0.000 0.763 219 P CB 0.330 32.018 31.700 -0.020 0.000 0.810 220 H N 1.690 120.465 119.070 -0.491 0.000 2.487 220 H HA 0.458 5.013 4.556 -0.002 0.000 0.333 220 H C -0.521 174.362 175.328 -0.742 0.000 1.114 220 H CA -0.968 54.407 56.048 -1.122 0.000 1.310 220 H CB 1.295 30.642 29.762 -0.693 0.000 1.462 220 H HN 0.240 nan 8.280 nan 0.000 0.516 221 V N 5.974 125.635 119.914 -0.421 0.000 2.540 221 V HA 0.405 4.524 4.120 -0.001 0.000 0.302 221 V C -0.489 175.546 176.094 -0.099 0.000 1.035 221 V CA -0.920 61.283 62.300 -0.162 0.000 0.873 221 V CB 1.405 33.178 31.823 -0.083 0.000 0.992 221 V HN 0.868 nan 8.190 nan 0.000 0.428 222 R N 4.819 125.217 120.500 -0.171 0.000 2.458 222 R HA 0.228 4.567 4.340 -0.001 0.000 0.303 222 R C 1.634 177.766 176.300 -0.279 0.000 1.013 222 R CA 0.700 56.672 56.100 -0.215 0.000 1.026 222 R CB 0.762 30.959 30.300 -0.172 0.000 0.948 222 R HN 1.046 nan 8.270 nan 0.000 0.417 223 G N 3.239 111.723 108.800 -0.526 0.000 2.599 223 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.219 223 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.219 223 G C 0.470 175.017 174.900 -0.588 0.000 1.193 223 G CA 0.860 45.200 45.100 -1.268 0.000 0.778 223 G HN 0.714 nan 8.290 nan 0.000 0.589 224 A N -0.572 122.101 122.820 -0.246 0.000 2.444 224 A HA 0.620 4.939 4.320 -0.001 0.000 0.287 224 A C 1.064 178.593 177.584 -0.092 0.000 1.195 224 A CA 1.061 53.068 52.037 -0.051 0.000 0.858 224 A CB -0.342 18.657 19.000 -0.002 0.000 1.117 224 A HN 1.984 nan 8.150 nan 0.000 0.521 225 A N 2.106 124.881 122.820 -0.076 0.000 3.292 225 A HA -0.010 4.309 4.320 -0.001 0.000 0.199 225 A C 0.479 178.028 177.584 -0.058 0.000 2.387 225 A CA 0.560 52.555 52.037 -0.069 0.000 1.688 225 A CB -1.886 17.062 19.000 -0.087 0.000 0.301 225 A HN 0.643 nan 8.150 nan 0.000 0.557 226 M N -0.332 119.229 119.600 -0.064 0.000 2.391 226 M HA 0.504 4.983 4.480 -0.001 0.000 0.228 226 M C 0.210 176.506 176.300 -0.006 0.000 0.847 226 M CA -0.613 54.668 55.300 -0.031 0.000 1.605 226 M CB 0.300 32.881 32.600 -0.031 0.000 1.220 226 M HN 0.343 nan 8.290 nan 0.000 0.822 227 N N -0.796 117.910 118.700 0.009 0.000 2.380 227 N HA 0.345 5.084 4.740 -0.001 0.000 0.290 227 N C -2.360 173.164 175.510 0.022 0.000 1.236 227 N CA -1.294 51.764 53.050 0.013 0.000 0.780 227 N CB 1.484 39.975 38.487 0.006 0.000 1.438 227 N HN 0.149 nan 8.380 nan 0.000 0.491 228 P HA -0.190 nan 4.420 nan 0.000 0.216 228 P C 1.155 178.454 177.300 -0.002 0.000 1.150 228 P CA 1.091 64.198 63.100 0.012 0.000 0.843 228 P CB 0.136 31.840 31.700 0.007 0.000 0.787 229 V N -0.299 119.614 119.914 -0.002 0.000 2.324 229 V HA -0.279 3.840 4.120 -0.001 0.000 0.250 229 V C 1.853 177.937 176.094 -0.016 0.000 1.060 229 V CA 2.344 64.640 62.300 -0.007 0.000 1.042 229 V CB -1.570 30.252 31.823 -0.002 0.000 0.650 229 V HN 0.116 nan 8.190 nan 0.000 0.450 230 D N -1.630 118.768 120.400 -0.003 0.000 2.123 230 D HA 0.013 4.652 4.640 -0.001 0.000 0.200 230 D C 0.999 177.292 176.300 -0.011 0.000 0.976 230 D CA 1.387 55.386 54.000 -0.001 0.000 0.831 230 D CB 0.037 40.849 40.800 0.019 0.000 0.974 230 D HN 0.617 nan 8.370 nan 0.000 0.469 231 H N -1.839 117.150 119.070 -0.135 0.000 3.042 231 H HA 0.137 4.692 4.556 -0.001 0.000 0.346 231 H C -2.135 173.100 175.328 -0.154 0.000 1.294 231 H CA -1.234 54.691 56.048 -0.205 0.000 1.141 231 H CB 2.517 32.155 29.762 -0.207 0.000 1.872 231 H HN -0.343 nan 8.280 nan 0.000 0.541 232 P HA -0.086 nan 4.420 nan 0.000 0.211 232 P C 0.075 177.492 177.300 0.195 0.000 1.179 232 P CA 1.326 64.322 63.100 -0.173 0.000 0.910 232 P CB 0.070 31.567 31.700 -0.338 0.000 0.785 233 H N -0.902 118.341 119.070 0.289 0.000 2.767 233 H HA 0.364 4.919 4.556 -0.001 0.000 0.380 233 H C 0.795 176.200 175.328 0.128 0.000 1.409 233 H CA -0.129 56.029 56.048 0.183 0.000 1.463 233 H CB -0.390 29.436 29.762 0.108 0.000 1.514 233 H HN 0.266 nan 8.280 nan 0.000 0.619 234 G N -1.056 107.837 108.800 0.156 0.000 2.697 234 G HA2 0.304 4.264 3.960 -0.001 0.000 0.686 234 G HA3 0.304 4.264 3.960 -0.001 0.000 0.686 234 G C 0.146 175.072 174.900 0.043 0.000 1.179 234 G CA -0.381 44.759 45.100 0.066 0.000 0.765 234 G HN 1.276 nan 8.290 nan 0.000 0.649 235 G N 0.437 109.247 108.800 0.017 0.000 2.562 235 G HA2 0.428 4.387 3.960 -0.001 0.000 0.250 235 G HA3 0.428 4.387 3.960 -0.001 0.000 0.250 235 G C 2.010 176.912 174.900 0.004 0.000 1.269 235 G CA 1.744 46.849 45.100 0.009 0.000 0.919 235 G HN 3.058 nan 8.290 nan 0.000 0.574 236 G N -0.754 108.047 108.800 0.002 0.000 2.337 236 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.290 236 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.290 236 G C 0.503 175.398 174.900 -0.008 0.000 1.003 236 G CA 1.915 47.013 45.100 -0.003 0.000 0.825 236 G HN 0.942 nan 8.290 nan 0.000 0.509 237 E N -0.533 119.662 120.200 -0.008 0.000 2.869 237 E HA 0.528 4.877 4.350 -0.001 0.000 0.258 237 E C 1.070 177.662 176.600 -0.013 0.000 1.354 237 E CA 0.432 56.825 56.400 -0.012 0.000 1.065 237 E CB 0.531 30.224 29.700 -0.012 0.000 1.215 237 E HN 1.339 nan 8.360 nan 0.000 0.659 238 G N 1.575 110.365 108.800 -0.016 0.000 2.683 238 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.234 238 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.234 238 G C 0.032 174.919 174.900 -0.021 0.000 1.135 238 G CA 0.119 45.209 45.100 -0.017 0.000 0.975 238 G HN 0.397 nan 8.290 nan 0.000 0.511 239 R N -1.797 118.688 120.500 -0.024 0.000 3.360 239 R HA 0.021 4.360 4.340 -0.001 0.000 0.648 239 R C 0.319 176.599 176.300 -0.032 0.000 0.241 239 R CA 1.967 58.049 56.100 -0.031 0.000 1.988 239 R CB -0.968 29.312 30.300 -0.033 0.000 0.834 239 R HN 2.468 nan 8.270 nan 0.000 0.634 240 A N 0.088 122.883 122.820 -0.042 0.000 2.574 240 A HA 0.408 4.727 4.320 -0.001 0.000 0.298 240 A C -2.669 174.872 177.584 -0.071 0.000 0.987 240 A CA -0.881 51.128 52.037 -0.047 0.000 0.678 240 A CB 1.229 20.206 19.000 -0.038 0.000 1.296 240 A HN 0.507 nan 8.150 nan 0.000 0.420 241 P HA 0.555 nan 4.420 nan 0.000 0.198 241 P C 0.455 177.663 177.300 -0.153 0.000 1.881 241 P CA -0.394 62.641 63.100 -0.107 0.000 1.084 241 P CB 0.597 32.251 31.700 -0.076 0.000 1.818 242 R N 1.168 121.528 120.500 -0.234 0.000 3.835 242 R HA -0.226 4.113 4.340 -0.001 0.000 0.258 242 R C 1.280 177.505 176.300 -0.125 0.000 0.513 242 R CA 2.600 58.506 56.100 -0.323 0.000 1.067 242 R CB -2.308 27.764 30.300 -0.379 0.000 0.903 242 R HN 0.595 nan 8.270 nan 0.000 0.594 243 G N 0.620 109.364 108.800 -0.093 0.000 2.151 243 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.140 243 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.140 243 G C -0.185 174.697 174.900 -0.029 0.000 1.020 243 G CA 0.631 45.705 45.100 -0.043 0.000 0.688 243 G HN 0.644 nan 8.290 nan 0.000 0.500 244 R N -0.815 119.656 120.500 -0.048 0.000 3.379 244 R HA -0.099 4.240 4.340 -0.001 0.000 0.456 244 R C -2.863 173.446 176.300 0.015 0.000 0.806 244 R CA 0.646 56.734 56.100 -0.020 0.000 1.389 244 R CB -1.372 28.922 30.300 -0.011 0.000 2.121 244 R HN 0.298 nan 8.270 nan 0.000 0.499 245 P HA 0.380 nan 4.420 nan 0.000 0.287 245 P C -2.616 174.736 177.300 0.088 0.000 1.270 245 P CA -1.758 61.364 63.100 0.036 0.000 0.844 245 P CB 0.825 32.551 31.700 0.043 0.000 1.068 246 P HA 0.095 nan 4.420 nan 0.000 0.261 246 P C -0.617 176.826 177.300 0.238 0.000 1.158 246 P CA 1.107 64.331 63.100 0.206 0.000 0.758 246 P CB -0.058 31.717 31.700 0.125 0.000 0.763 247 A N 2.598 125.594 122.820 0.294 0.000 2.569 247 A HA 0.712 5.031 4.320 -0.001 0.000 0.290 247 A C -0.119 177.180 177.584 -0.476 0.000 1.136 247 A CA -0.380 51.583 52.037 -0.124 0.000 0.710 247 A CB 1.092 19.993 19.000 -0.164 0.000 1.303 247 A HN 0.472 nan 8.150 nan 0.000 0.413 248 S N -0.066 115.157 115.700 -0.794 0.000 2.669 248 S HA 0.512 4.982 4.470 -0.001 0.000 0.270 248 S C -2.098 171.820 174.600 -1.137 0.000 1.225 248 S CA -0.933 56.630 58.200 -1.062 0.000 0.991 248 S CB 0.771 62.686 63.200 -2.142 0.000 0.987 248 S HN 0.319 nan 8.310 nan 0.000 0.552 249 P HA -0.061 nan 4.420 nan 0.000 0.220 249 P C 0.623 177.198 177.300 -1.208 0.000 1.144 249 P CA 1.311 63.575 63.100 -1.393 0.000 0.800 249 P CB -0.008 30.642 31.700 -1.749 0.000 0.772 250 W N -2.390 118.617 121.300 -0.489 0.000 3.114 250 W HA 0.401 5.060 4.660 -0.002 0.000 0.279 250 W C 1.372 177.712 176.519 -0.298 0.000 1.277 250 W CA 0.762 57.934 57.345 -0.288 0.000 1.630 250 W CB -0.291 29.137 29.460 -0.053 0.000 1.087 250 W HN 0.135 nan 8.180 nan 0.000 0.637 251 G N 0.173 108.757 108.800 -0.360 0.000 2.541 251 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.201 251 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.201 251 G C 0.143 174.970 174.900 -0.122 0.000 1.026 251 G CA -0.261 44.718 45.100 -0.203 0.000 0.687 251 G HN 0.141 nan 8.290 nan 0.000 0.492 252 W N 2.781 124.139 121.300 0.098 0.000 2.193 252 W HA 0.582 5.241 4.660 -0.002 0.000 0.338 252 W C 0.201 176.767 176.519 0.078 0.000 1.310 252 W CA -0.395 57.001 57.345 0.086 0.000 1.243 252 W CB -0.040 29.479 29.460 0.099 0.000 1.165 252 W HN 0.309 nan 8.180 nan 0.000 0.566 253 Q N 1.525 121.539 119.800 0.356 0.000 2.337 253 Q HA 0.019 4.358 4.340 -0.001 0.000 0.270 253 Q C 0.666 176.898 176.000 0.387 0.000 1.002 253 Q CA 0.436 56.390 55.803 0.252 0.000 0.888 253 Q CB 1.060 29.906 28.738 0.179 0.000 1.222 253 Q HN 0.562 nan 8.270 nan 0.000 0.400 254 T N 1.017 115.733 114.554 0.271 0.000 3.040 254 T HA 0.070 4.420 4.350 -0.001 0.000 0.266 254 T C -0.583 174.246 174.700 0.214 0.000 1.005 254 T CA -0.317 61.980 62.100 0.329 0.000 0.906 254 T CB 0.306 69.327 68.868 0.254 0.000 1.082 254 T HN 0.365 nan 8.240 nan 0.000 0.531 255 K N 0.751 121.245 120.400 0.156 0.000 2.244 255 K HA 0.685 5.004 4.320 -0.001 0.000 0.263 255 K C 1.070 177.729 176.600 0.098 0.000 1.103 255 K CA -0.262 56.092 56.287 0.112 0.000 0.966 255 K CB 0.263 32.812 32.500 0.082 0.000 1.429 255 K HN 0.023 nan 8.250 nan 0.000 0.434 256 G N 1.738 110.596 108.800 0.097 0.000 2.199 256 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 256 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 256 G C -0.156 174.785 174.900 0.069 0.000 0.982 256 G CA -0.106 45.038 45.100 0.072 0.000 0.632 256 G HN 0.586 nan 8.290 nan 0.000 0.529 257 L N 1.683 122.962 121.223 0.093 0.000 2.698 257 L HA 0.190 4.530 4.340 -0.001 0.000 0.272 257 L C 0.937 177.834 176.870 0.046 0.000 1.154 257 L CA 0.248 55.136 54.840 0.081 0.000 0.964 257 L CB 0.035 42.171 42.059 0.129 0.000 1.272 257 L HN 0.210 nan 8.230 nan 0.000 0.483 258 K N 3.156 123.571 120.400 0.024 0.000 2.414 258 K HA 0.050 4.369 4.320 -0.001 0.000 0.272 258 K C 0.642 177.227 176.600 -0.026 0.000 0.993 258 K CA 0.240 56.527 56.287 0.001 0.000 0.964 258 K CB 0.855 33.355 32.500 0.000 0.000 0.925 258 K HN 0.613 nan 8.250 nan 0.000 0.487 259 T N 0.352 114.876 114.554 -0.050 0.000 3.048 259 T HA 0.009 4.358 4.350 -0.001 0.000 0.254 259 T C 0.240 174.889 174.700 -0.085 0.000 0.942 259 T CA -0.371 61.672 62.100 -0.095 0.000 0.931 259 T CB 0.151 68.927 68.868 -0.154 0.000 1.220 259 T HN 0.593 nan 8.240 nan 0.000 0.503 260 R N 3.802 124.265 120.500 -0.061 0.000 2.538 260 R HA -0.033 4.306 4.340 -0.001 0.000 0.273 260 R C 0.129 176.403 176.300 -0.044 0.000 0.967 260 R CA 0.364 56.435 56.100 -0.048 0.000 1.101 260 R CB 0.345 30.627 30.300 -0.029 0.000 0.908 260 R HN 0.328 nan 8.270 nan 0.000 0.411 261 K N 3.683 124.058 120.400 -0.042 0.000 2.202 261 K HA 0.073 4.392 4.320 -0.001 0.000 0.264 261 K C 0.556 177.141 176.600 -0.024 0.000 1.010 261 K CA -0.685 55.581 56.287 -0.034 0.000 0.940 261 K CB 1.148 33.627 32.500 -0.035 0.000 0.983 261 K HN 0.689 nan 8.250 nan 0.000 0.475 262 R N 1.453 121.941 120.500 -0.021 0.000 2.055 262 R HA -0.020 4.319 4.340 -0.001 0.000 0.226 262 R C 1.563 177.852 176.300 -0.019 0.000 1.135 262 R CA 1.015 57.104 56.100 -0.019 0.000 0.959 262 R CB 0.062 30.351 30.300 -0.018 0.000 0.854 262 R HN 0.652 nan 8.270 nan 0.000 0.431 263 R N 1.006 121.496 120.500 -0.017 0.000 2.346 263 R HA 0.014 4.353 4.340 -0.001 0.000 0.199 263 R C 0.114 176.407 176.300 -0.011 0.000 1.015 263 R CA 0.124 56.215 56.100 -0.016 0.000 1.058 263 R CB -0.056 30.236 30.300 -0.014 0.000 0.921 263 R HN 0.055 nan 8.270 nan 0.000 0.475 264 K N 1.634 122.030 120.400 -0.008 0.000 2.453 264 K HA -0.023 4.296 4.320 -0.001 0.000 0.280 264 K C -1.710 174.899 176.600 0.016 0.000 1.045 264 K CA -1.170 55.119 56.287 0.004 0.000 1.059 264 K CB 0.794 33.296 32.500 0.004 0.000 0.901 264 K HN -0.172 nan 8.250 nan 0.000 0.475 265 P HA -0.133 nan 4.420 nan 0.000 0.217 265 P C -0.389 176.979 177.300 0.113 0.000 1.148 265 P CA 0.990 64.124 63.100 0.058 0.000 0.828 265 P CB 0.204 31.957 31.700 0.087 0.000 0.783 266 S N 0.326 116.110 115.700 0.140 0.000 2.629 266 S HA 0.238 4.707 4.470 -0.001 0.000 0.302 266 S C 0.244 174.902 174.600 0.097 0.000 1.244 266 S CA 0.706 59.028 58.200 0.202 0.000 1.098 266 S CB -0.718 62.551 63.200 0.116 0.000 0.858 266 S HN 0.058 nan 8.310 nan 0.000 0.502 267 S N 1.762 117.492 115.700 0.050 0.000 2.787 267 S HA 0.174 4.643 4.470 -0.001 0.000 0.280 267 S C 0.122 174.479 174.600 -0.405 0.000 0.889 267 S CA -1.017 57.110 58.200 -0.120 0.000 0.926 267 S CB 0.434 63.573 63.200 -0.102 0.000 1.167 267 S HN 0.837 nan 8.310 nan 0.000 0.471 268 R N -0.431 119.874 120.500 -0.325 0.000 4.024 268 R HA -0.247 4.092 4.340 -0.001 0.000 0.391 268 R C 0.329 176.308 176.300 -0.535 0.000 1.157 268 R CA 2.294 58.129 56.100 -0.442 0.000 1.215 268 R CB -2.008 27.929 30.300 -0.604 0.000 1.738 268 R HN 0.612 nan 8.270 nan 0.000 0.566 269 F N -0.383 119.489 119.950 -0.130 0.000 2.711 269 F HA 0.281 4.807 4.527 -0.001 0.000 0.296 269 F C 0.857 176.589 175.800 -0.114 0.000 1.096 269 F CA -0.891 57.006 58.000 -0.171 0.000 1.280 269 F CB 0.515 39.416 39.000 -0.164 0.000 1.060 269 F HN -0.122 nan 8.300 nan 0.000 0.608 270 I N 0.420 121.034 120.570 0.073 0.000 2.607 270 I HA 0.552 4.721 4.170 -0.001 0.000 0.305 270 I C -0.910 175.207 176.117 -0.001 0.000 0.995 270 I CA -1.771 59.550 61.300 0.034 0.000 1.148 270 I CB 1.130 39.148 38.000 0.029 0.000 1.323 270 I HN -0.011 nan 8.210 nan 0.000 0.461 271 I N 2.811 123.382 120.570 0.001 0.000 2.590 271 I HA 0.832 5.002 4.170 -0.001 0.000 0.283 271 I C -0.061 176.055 176.117 -0.002 0.000 1.154 271 I CA -0.741 60.555 61.300 -0.008 0.000 1.067 271 I CB 1.063 39.056 38.000 -0.013 0.000 1.243 271 I HN 1.169 nan 8.210 nan 0.000 0.451 272 A N 2.751 125.569 122.820 -0.003 0.000 2.435 272 A HA 0.424 4.744 4.320 -0.001 0.000 0.686 272 A C 0.191 177.778 177.584 0.005 0.000 0.139 272 A CA 0.853 52.890 52.037 0.001 0.000 0.032 272 A CB -1.025 17.976 19.000 0.001 0.000 3.974 272 A HN 2.519 nan 8.150 nan 0.000 0.548 273 R N 0.000 120.504 120.500 0.006 0.000 2.786 273 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535