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 1xxp_1_B DATA FIRST_RESID 186 DATA SEQUENCE VSPYGPEARA ELSSRLTTLR NTLAPATNDP RYLQACGGEK LNRFRDIQCR DATA SEQUENCE RQTAVRADLN ANYIQVGNTR TIACQYPLQS QLESHFRMLA ENRTPVLAVL DATA SEQUENCE ASSSEIANQR FGMPDYFRQS GTYGSITVES KMTQQVGLGD GIMADMYTLT DATA SEQUENCE IREAGQKTIS VPVVHVGNWP DQTAVSSEVT KALASLVDQT AETKRNMYES DATA SEQUENCE KGSSAVADDS KLRPVIHSRA GVGRTAQLIG AMCMNDSRNS QLSVEDMVSQ DATA SEQUENCE MRVQRNGIMV QKDEQLDVLI KLAEGQGRPL LNS 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 186 V HA 0.000 nan 4.120 nan 0.000 0.244 186 V C 0.000 176.082 176.094 -0.020 0.000 1.182 186 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 186 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 187 S N 2.122 117.801 115.700 -0.034 0.000 2.386 187 S HA 0.389 4.851 4.470 -0.013 0.000 0.152 187 S C -1.421 173.132 174.600 -0.079 0.000 1.511 187 S CA -0.345 57.841 58.200 -0.023 0.000 1.246 187 S CB 1.325 64.524 63.200 -0.002 0.000 1.338 187 S HN 0.335 nan 8.310 nan 0.000 0.409 188 P HA -0.179 nan 4.420 nan 0.000 0.217 188 P C 0.243 177.187 177.300 -0.594 0.000 1.158 188 P CA 1.689 64.514 63.100 -0.459 0.000 0.887 188 P CB -0.167 31.133 31.700 -0.666 0.000 0.792 189 Y N -0.678 119.623 120.300 0.003 0.000 2.681 189 Y HA 0.500 5.042 4.550 -0.013 0.000 0.267 189 Y C 1.818 177.720 175.900 0.003 0.000 1.166 189 Y CA -0.579 57.523 58.100 0.003 0.000 1.209 189 Y CB -0.240 38.221 38.460 0.003 0.000 1.161 189 Y HN -0.064 nan 8.280 nan 0.000 0.534 190 G N 1.841 110.686 108.800 0.074 0.000 2.553 190 G HA2 0.128 4.081 3.960 -0.013 0.000 0.278 190 G HA3 0.128 4.081 3.960 -0.013 0.000 0.278 190 G C -1.270 173.654 174.900 0.041 0.000 1.349 190 G CA -0.912 44.221 45.100 0.056 0.000 1.037 190 G HN 0.024 nan 8.290 nan 0.000 0.508 191 P HA -0.021 nan 4.420 nan 0.000 0.215 191 P C 1.069 178.376 177.300 0.012 0.000 1.157 191 P CA 1.192 64.305 63.100 0.022 0.000 0.856 191 P CB 0.287 31.997 31.700 0.018 0.000 0.786 192 E N 1.042 121.245 120.200 0.005 0.000 2.085 192 E HA -0.151 4.192 4.350 -0.013 0.000 0.194 192 E C 2.353 178.948 176.600 -0.008 0.000 0.994 192 E CA 1.804 58.203 56.400 -0.002 0.000 0.801 192 E CB -1.397 28.300 29.700 -0.006 0.000 0.743 192 E HN 0.231 nan 8.360 nan 0.000 0.453 193 A N 0.868 123.679 122.820 -0.015 0.000 1.908 193 A HA -0.220 4.092 4.320 -0.013 0.000 0.218 193 A C 2.088 179.663 177.584 -0.014 0.000 1.181 193 A CA 1.812 53.830 52.037 -0.031 0.000 0.627 193 A CB -0.399 18.562 19.000 -0.065 0.000 0.818 193 A HN 0.102 nan 8.150 nan 0.000 0.445 194 R N -0.565 119.939 120.500 0.006 0.000 2.062 194 R HA 0.030 4.362 4.340 -0.013 0.000 0.229 194 R C 2.527 178.834 176.300 0.011 0.000 1.128 194 R CA 1.160 57.270 56.100 0.018 0.000 0.960 194 R CB -0.517 29.802 30.300 0.032 0.000 0.855 194 R HN 0.487 nan 8.270 nan 0.000 0.432 195 A N 1.197 124.022 122.820 0.008 0.000 1.917 195 A HA -0.279 4.033 4.320 -0.013 0.000 0.219 195 A C 2.082 179.667 177.584 0.003 0.000 1.182 195 A CA 1.974 54.014 52.037 0.006 0.000 0.633 195 A CB -0.468 18.534 19.000 0.004 0.000 0.819 195 A HN 0.305 nan 8.150 nan 0.000 0.448 196 E N -0.329 119.870 120.200 -0.002 0.000 2.077 196 E HA -0.158 4.185 4.350 -0.013 0.000 0.193 196 E C 1.778 178.377 176.600 -0.002 0.000 0.989 196 E CA 1.279 57.676 56.400 -0.004 0.000 0.800 196 E CB -0.437 29.257 29.700 -0.011 0.000 0.746 196 E HN 0.427 nan 8.360 nan 0.000 0.452 197 L N 0.175 121.397 121.223 -0.001 0.000 2.012 197 L HA -0.108 4.225 4.340 -0.013 0.000 0.210 197 L C 2.162 179.037 176.870 0.008 0.000 1.073 197 L CA 2.183 57.025 54.840 0.003 0.000 0.748 197 L CB -0.849 41.215 42.059 0.009 0.000 0.891 197 L HN 0.052 nan 8.230 nan 0.000 0.431 198 S N -1.347 114.359 115.700 0.009 0.000 2.428 198 S HA -0.133 4.329 4.470 -0.013 0.000 0.230 198 S C 2.074 176.679 174.600 0.007 0.000 1.014 198 S CA 1.059 59.265 58.200 0.010 0.000 0.957 198 S CB -0.289 62.917 63.200 0.011 0.000 0.784 198 S HN 0.649 nan 8.310 nan 0.000 0.499 199 S N 1.724 117.427 115.700 0.005 0.000 2.356 199 S HA -0.090 4.372 4.470 -0.013 0.000 0.223 199 S C 1.979 176.582 174.600 0.004 0.000 1.032 199 S CA 0.993 59.195 58.200 0.004 0.000 1.005 199 S CB -0.116 63.085 63.200 0.002 0.000 0.867 199 S HN 0.480 nan 8.310 nan 0.000 0.449 200 R N 0.355 120.857 120.500 0.004 0.000 2.092 200 R HA 0.103 4.436 4.340 -0.013 0.000 0.231 200 R C 2.417 178.721 176.300 0.008 0.000 1.119 200 R CA 1.275 57.378 56.100 0.005 0.000 0.970 200 R CB -0.499 29.803 30.300 0.003 0.000 0.864 200 R HN 0.395 nan 8.270 nan 0.000 0.440 201 L N 0.154 121.383 121.223 0.009 0.000 2.046 201 L HA -0.163 4.170 4.340 -0.013 0.000 0.208 201 L C 2.256 179.133 176.870 0.011 0.000 1.077 201 L CA 1.449 56.296 54.840 0.012 0.000 0.747 201 L CB -0.662 41.405 42.059 0.013 0.000 0.896 201 L HN 0.237 nan 8.230 nan 0.000 0.432 202 T N -1.427 113.132 114.554 0.009 0.000 2.777 202 T HA -0.164 4.178 4.350 -0.013 0.000 0.266 202 T C 1.867 176.572 174.700 0.009 0.000 1.040 202 T CA 1.808 63.912 62.100 0.007 0.000 1.141 202 T CB -0.302 68.569 68.868 0.005 0.000 0.868 202 T HN 0.328 nan 8.240 nan 0.000 0.444 203 T N 2.270 116.829 114.554 0.009 0.000 2.803 203 T HA -0.044 4.298 4.350 -0.013 0.000 0.269 203 T C 1.830 176.538 174.700 0.014 0.000 1.052 203 T CA 0.777 62.883 62.100 0.010 0.000 1.136 203 T CB -0.375 68.498 68.868 0.008 0.000 0.864 203 T HN 0.116 nan 8.240 nan 0.000 0.467 204 L N 1.081 122.313 121.223 0.015 0.000 2.109 204 L HA 0.179 4.511 4.340 -0.013 0.000 0.207 204 L C 2.471 179.358 176.870 0.028 0.000 1.086 204 L CA 1.510 56.362 54.840 0.021 0.000 0.760 204 L CB -0.491 41.581 42.059 0.020 0.000 0.910 204 L HN 0.046 nan 8.230 nan 0.000 0.437 205 R N -0.597 119.916 120.500 0.022 0.000 2.081 205 R HA -0.168 4.164 4.340 -0.013 0.000 0.235 205 R C 1.882 178.197 176.300 0.024 0.000 1.131 205 R CA 1.753 57.866 56.100 0.022 0.000 0.960 205 R CB -0.188 30.117 30.300 0.009 0.000 0.856 205 R HN 0.443 nan 8.270 nan 0.000 0.436 206 N N -0.175 118.536 118.700 0.020 0.000 2.142 206 N HA -0.104 4.628 4.740 -0.013 0.000 0.186 206 N C 1.625 177.154 175.510 0.032 0.000 1.023 206 N CA 1.977 55.039 53.050 0.020 0.000 0.852 206 N CB -0.763 37.732 38.487 0.014 0.000 0.998 206 N HN 0.207 nan 8.380 nan 0.000 0.424 207 T N 1.380 115.954 114.554 0.033 0.000 2.833 207 T HA 0.005 4.348 4.350 -0.013 0.000 0.269 207 T C 1.782 176.519 174.700 0.063 0.000 1.054 207 T CA 0.736 62.858 62.100 0.038 0.000 1.135 207 T CB -0.112 68.773 68.868 0.027 0.000 0.869 207 T HN 0.167 nan 8.240 nan 0.000 0.466 208 L N 0.528 121.800 121.223 0.082 0.000 2.592 208 L HA 0.357 4.689 4.340 -0.013 0.000 0.227 208 L C 1.243 178.227 176.870 0.189 0.000 1.127 208 L CA -0.569 54.364 54.840 0.155 0.000 0.884 208 L CB -0.363 41.789 42.059 0.155 0.000 1.065 208 L HN 0.086 nan 8.230 nan 0.000 0.457 209 A N 2.456 125.332 122.820 0.094 0.000 2.545 209 A HA 0.190 4.502 4.320 -0.013 0.000 0.253 209 A C -1.953 175.675 177.584 0.073 0.000 1.074 209 A CA -0.800 51.262 52.037 0.042 0.000 0.760 209 A CB -0.736 18.276 19.000 0.021 0.000 1.005 209 A HN 0.022 nan 8.150 nan 0.000 0.506 210 P HA 0.328 nan 4.420 nan 0.000 0.271 210 P C -0.292 177.022 177.300 0.024 0.000 1.216 210 P CA 0.211 63.293 63.100 -0.029 0.000 0.771 210 P CB 1.109 32.578 31.700 -0.385 0.000 0.864 211 A N 3.128 126.000 122.820 0.086 0.000 2.311 211 A HA 0.595 4.907 4.320 -0.013 0.000 0.334 211 A C 0.368 177.981 177.584 0.048 0.000 1.139 211 A CA -0.514 51.555 52.037 0.054 0.000 0.830 211 A CB 0.225 19.260 19.000 0.060 0.000 1.234 211 A HN 0.603 nan 8.150 nan 0.000 0.483 212 T N -0.027 114.544 114.554 0.029 0.000 2.792 212 T HA 0.220 4.562 4.350 -0.013 0.000 0.286 212 T C 0.366 175.086 174.700 0.034 0.000 0.970 212 T CA 0.695 62.810 62.100 0.024 0.000 1.187 212 T CB -0.393 68.485 68.868 0.016 0.000 0.915 212 T HN 1.135 nan 8.240 nan 0.000 0.529 213 N N 1.054 119.777 118.700 0.038 0.000 2.780 213 N HA -0.179 4.553 4.740 -0.013 0.000 0.248 213 N C -0.708 174.836 175.510 0.056 0.000 1.102 213 N CA 0.774 53.849 53.050 0.042 0.000 0.697 213 N CB -1.121 37.383 38.487 0.028 0.000 1.028 213 N HN 0.873 nan 8.380 nan 0.000 0.554 214 D N -0.074 120.380 120.400 0.090 0.000 2.450 214 D HA 0.021 4.653 4.640 -0.013 0.000 0.247 214 D C -1.015 175.335 176.300 0.084 0.000 1.162 214 D CA -1.064 53.005 54.000 0.115 0.000 0.879 214 D CB 0.911 41.858 40.800 0.246 0.000 1.163 214 D HN 0.245 nan 8.370 nan 0.000 0.472 215 P HA -0.058 nan 4.420 nan 0.000 0.226 215 P C 0.904 178.175 177.300 -0.047 0.000 1.153 215 P CA 0.622 63.722 63.100 -0.000 0.000 0.777 215 P CB 0.449 32.144 31.700 -0.008 0.000 0.794 216 R N -1.670 118.762 120.500 -0.112 0.000 2.161 216 R HA 0.059 4.391 4.340 -0.013 0.000 0.213 216 R C 0.411 176.463 176.300 -0.413 0.000 1.055 216 R CA 0.627 56.542 56.100 -0.308 0.000 0.996 216 R CB -0.203 29.795 30.300 -0.504 0.000 0.901 216 R HN 0.252 nan 8.270 nan 0.000 0.456 217 Y N 0.358 120.662 120.300 0.007 0.000 2.360 217 Y HA 0.224 4.764 4.550 -0.017 0.000 0.337 217 Y C -0.005 175.898 175.900 0.005 0.000 1.039 217 Y CA -1.630 56.473 58.100 0.006 0.000 1.109 217 Y CB 0.945 39.409 38.460 0.006 0.000 1.201 217 Y HN -0.128 nan 8.280 nan 0.000 0.458 218 L N 4.258 125.581 121.223 0.166 0.000 2.559 218 L HA 0.027 4.359 4.340 -0.013 0.000 0.274 218 L C -0.198 176.721 176.870 0.081 0.000 1.205 218 L CA 0.295 55.189 54.840 0.090 0.000 0.907 218 L CB 0.065 42.166 42.059 0.069 0.000 1.153 218 L HN 0.547 nan 8.230 nan 0.000 0.490 219 Q N 3.622 123.455 119.800 0.054 0.000 2.199 219 Q HA 0.561 4.894 4.340 -0.013 0.000 0.232 219 Q C -0.475 175.538 176.000 0.021 0.000 0.969 219 Q CA -0.400 55.427 55.803 0.039 0.000 0.925 219 Q CB 1.369 30.127 28.738 0.034 0.000 1.198 219 Q HN 0.778 nan 8.270 nan 0.000 0.494 220 A N 0.634 123.462 122.820 0.012 0.000 2.309 220 A HA 0.391 4.703 4.320 -0.013 0.000 0.290 220 A C -0.309 177.277 177.584 0.003 0.000 1.206 220 A CA -0.403 51.635 52.037 0.002 0.000 0.850 220 A CB 0.027 19.024 19.000 -0.005 0.000 1.118 220 A HN 0.661 nan 8.150 nan 0.000 0.523 221 C N 1.909 121.210 119.300 0.001 0.000 2.529 221 C HA 0.784 5.236 4.460 -0.013 0.000 0.329 221 C C 1.389 176.378 174.990 -0.001 0.000 1.194 221 C CA 1.011 60.030 59.018 0.002 0.000 1.779 221 C CB 0.698 28.441 27.740 0.004 0.000 2.322 221 C HN 2.166 nan 8.230 nan 0.000 0.500 222 G N 1.954 110.754 108.800 -0.000 0.000 2.176 222 G HA2 0.094 4.047 3.960 -0.013 0.000 0.253 222 G HA3 0.094 4.047 3.960 -0.013 0.000 0.253 222 G C 1.343 176.242 174.900 -0.003 0.000 0.979 222 G CA 1.173 46.272 45.100 -0.001 0.000 0.641 222 G HN 2.627 nan 8.290 nan 0.000 0.530 223 G N -0.446 108.352 108.800 -0.004 0.000 2.225 223 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.254 223 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.254 223 G C 0.280 175.175 174.900 -0.009 0.000 0.988 223 G CA 1.445 46.542 45.100 -0.006 0.000 0.625 223 G HN 1.430 nan 8.290 nan 0.000 0.527 224 E N 0.666 120.860 120.200 -0.010 0.000 2.392 224 E HA 0.486 4.828 4.350 -0.013 0.000 0.256 224 E C 0.462 177.049 176.600 -0.022 0.000 1.145 224 E CA -0.506 55.884 56.400 -0.015 0.000 0.929 224 E CB 0.347 30.038 29.700 -0.014 0.000 0.998 224 E HN 0.258 nan 8.360 nan 0.000 0.442 225 K N 3.063 123.444 120.400 -0.031 0.000 2.276 225 K HA 0.087 4.399 4.320 -0.013 0.000 0.285 225 K C 0.307 176.878 176.600 -0.049 0.000 1.062 225 K CA -0.277 55.985 56.287 -0.042 0.000 0.918 225 K CB 0.687 33.155 32.500 -0.054 0.000 1.055 225 K HN 0.444 nan 8.250 nan 0.000 0.477 226 L N 4.352 125.548 121.223 -0.045 0.000 2.265 226 L HA 0.181 4.513 4.340 -0.013 0.000 0.195 226 L C -0.152 176.681 176.870 -0.062 0.000 1.083 226 L CA 0.890 55.703 54.840 -0.046 0.000 0.798 226 L CB -0.025 42.019 42.059 -0.026 0.000 0.989 226 L HN 0.575 nan 8.230 nan 0.000 0.472 227 N N 0.828 119.494 118.700 -0.057 0.000 2.514 227 N HA 0.082 4.814 4.740 -0.013 0.000 0.277 227 N C 0.514 175.948 175.510 -0.127 0.000 1.126 227 N CA -0.011 53.001 53.050 -0.064 0.000 0.978 227 N CB 1.274 39.742 38.487 -0.032 0.000 1.106 227 N HN 0.221 nan 8.380 nan 0.000 0.461 228 R N 1.536 121.918 120.500 -0.197 0.000 2.148 228 R HA 0.054 4.386 4.340 -0.013 0.000 0.223 228 R C -0.424 175.449 176.300 -0.712 0.000 1.088 228 R CA 1.092 56.916 56.100 -0.460 0.000 0.985 228 R CB 0.209 30.179 30.300 -0.549 0.000 0.880 228 R HN 0.451 nan 8.270 nan 0.000 0.451 229 F N -0.864 119.052 119.950 -0.057 0.000 2.556 229 F HA 0.389 4.908 4.527 -0.014 0.000 0.314 229 F C 1.053 176.816 175.800 -0.062 0.000 1.106 229 F CA -1.111 56.854 58.000 -0.058 0.000 0.911 229 F CB 1.571 40.531 39.000 -0.068 0.000 1.190 229 F HN -0.266 nan 8.300 nan 0.000 0.448 230 R N 0.997 121.569 120.500 0.118 0.000 2.091 230 R HA -0.184 4.148 4.340 -0.013 0.000 0.238 230 R C 1.062 177.370 176.300 0.012 0.000 1.136 230 R CA 2.549 58.673 56.100 0.040 0.000 0.959 230 R CB -0.165 30.152 30.300 0.030 0.000 0.856 230 R HN 0.855 nan 8.270 nan 0.000 0.437 231 D N -0.601 119.813 120.400 0.024 0.000 2.347 231 D HA -0.043 4.590 4.640 -0.013 0.000 0.213 231 D C 0.371 176.629 176.300 -0.070 0.000 0.985 231 D CA 0.303 54.280 54.000 -0.039 0.000 0.879 231 D CB 0.185 40.957 40.800 -0.046 0.000 0.919 231 D HN 0.107 nan 8.370 nan 0.000 0.526 232 I N 2.096 122.661 120.570 -0.010 0.000 2.318 232 I HA 0.184 4.347 4.170 -0.013 0.000 0.285 232 I C 0.332 176.422 176.117 -0.045 0.000 1.127 232 I CA -0.414 60.871 61.300 -0.026 0.000 1.243 232 I CB -0.455 37.580 38.000 0.058 0.000 1.498 232 I HN 0.033 nan 8.210 nan 0.000 0.535 233 Q N 1.985 121.684 119.800 -0.168 0.000 2.318 233 Q HA 0.273 4.606 4.340 -0.013 0.000 0.222 233 Q C -0.157 175.796 176.000 -0.078 0.000 1.003 233 Q CA -0.194 55.494 55.803 -0.190 0.000 0.936 233 Q CB 2.536 31.001 28.738 -0.455 0.000 1.204 233 Q HN 0.635 nan 8.270 nan 0.000 0.524 234 C N 1.305 120.635 119.300 0.050 0.000 2.322 234 C HA 0.524 4.977 4.460 -0.013 0.000 0.324 234 C C 0.011 175.194 174.990 0.321 0.000 1.284 234 C CA -0.615 58.488 59.018 0.142 0.000 1.606 234 C CB 0.721 28.502 27.740 0.069 0.000 2.251 234 C HN 0.817 nan 8.230 nan 0.000 0.502 235 R N 3.319 124.001 120.500 0.304 0.000 2.756 235 R HA 0.194 4.526 4.340 -0.013 0.000 0.264 235 R C 1.390 177.731 176.300 0.067 0.000 1.026 235 R CA 0.627 56.825 56.100 0.163 0.000 1.121 235 R CB 0.352 30.688 30.300 0.061 0.000 0.999 235 R HN 0.901 nan 8.270 nan 0.000 0.449 236 R N 1.576 122.060 120.500 -0.026 0.000 2.054 236 R HA -0.044 4.288 4.340 -0.013 0.000 0.223 236 R C 0.472 176.774 176.300 0.005 0.000 1.176 236 R CA 1.771 57.867 56.100 -0.006 0.000 0.934 236 R CB -0.304 29.972 30.300 -0.040 0.000 0.828 236 R HN 0.738 nan 8.270 nan 0.000 0.441 237 Q N 1.159 120.948 119.800 -0.017 0.000 2.516 237 Q HA 0.024 4.357 4.340 -0.013 0.000 0.245 237 Q C -0.601 175.420 176.000 0.035 0.000 0.958 237 Q CA 1.057 56.862 55.803 0.003 0.000 0.959 237 Q CB -0.048 28.679 28.738 -0.018 0.000 1.403 237 Q HN 0.668 nan 8.270 nan 0.000 0.405 238 T N -5.253 109.344 114.554 0.071 0.000 3.418 238 T HA 0.282 4.624 4.350 -0.013 0.000 0.282 238 T C 0.492 175.282 174.700 0.150 0.000 0.863 238 T CA 0.053 62.234 62.100 0.135 0.000 0.823 238 T CB -0.358 68.570 68.868 0.099 0.000 1.239 238 T HN 0.446 nan 8.240 nan 0.000 0.766 239 A N 1.966 124.837 122.820 0.085 0.000 2.511 239 A HA 0.578 4.890 4.320 -0.013 0.000 0.242 239 A C 1.635 179.231 177.584 0.020 0.000 1.069 239 A CA -0.115 51.939 52.037 0.028 0.000 0.763 239 A CB 0.150 19.166 19.000 0.027 0.000 1.001 239 A HN 0.227 nan 8.150 nan 0.000 0.498 240 V N 3.305 123.130 119.914 -0.149 0.000 2.244 240 V HA -0.074 4.038 4.120 -0.013 0.000 0.244 240 V C 1.307 177.381 176.094 -0.033 0.000 1.042 240 V CA 2.215 64.369 62.300 -0.244 0.000 1.006 240 V CB -0.858 30.712 31.823 -0.423 0.000 0.641 240 V HN 1.001 nan 8.190 nan 0.000 0.446 241 R N -0.669 119.802 120.500 -0.048 0.000 2.744 241 R HA 0.706 5.039 4.340 -0.013 0.000 0.279 241 R C 0.712 177.007 176.300 -0.009 0.000 0.977 241 R CA -0.028 56.064 56.100 -0.013 0.000 0.906 241 R CB 1.838 32.124 30.300 -0.022 0.000 1.197 241 R HN 0.017 nan 8.270 nan 0.000 0.463 242 A N 1.289 124.111 122.820 0.004 0.000 2.084 242 A HA -0.227 4.085 4.320 -0.013 0.000 0.221 242 A C 1.153 178.736 177.584 -0.001 0.000 1.161 242 A CA 1.933 53.974 52.037 0.006 0.000 0.653 242 A CB -0.579 18.426 19.000 0.009 0.000 0.802 242 A HN 0.906 nan 8.150 nan 0.000 0.457 243 D N -1.827 118.567 120.400 -0.009 0.000 2.398 243 D HA 0.229 4.862 4.640 -0.013 0.000 0.210 243 D C 0.317 176.600 176.300 -0.027 0.000 1.094 243 D CA -0.068 53.923 54.000 -0.014 0.000 0.839 243 D CB -0.080 40.714 40.800 -0.011 0.000 0.963 243 D HN 0.401 nan 8.370 nan 0.000 0.506 244 L N 0.351 121.554 121.223 -0.033 0.000 2.323 244 L HA 0.330 4.663 4.340 -0.013 0.000 0.265 244 L C 0.071 176.915 176.870 -0.045 0.000 1.012 244 L CA -0.977 53.834 54.840 -0.048 0.000 0.820 244 L CB 2.139 44.166 42.059 -0.053 0.000 1.334 244 L HN -0.158 nan 8.230 nan 0.000 0.427 245 N N 1.919 120.586 118.700 -0.055 0.000 2.918 245 N HA 0.505 5.237 4.740 -0.013 0.000 0.247 245 N C -1.325 174.156 175.510 -0.047 0.000 1.117 245 N CA 0.027 53.054 53.050 -0.039 0.000 1.005 245 N CB 0.742 39.204 38.487 -0.041 0.000 1.297 245 N HN 0.693 nan 8.380 nan 0.000 0.513 246 A N 2.689 125.477 122.820 -0.054 0.000 2.572 246 A HA 0.692 5.004 4.320 -0.013 0.000 0.295 246 A C -1.135 176.394 177.584 -0.092 0.000 1.072 246 A CA -0.823 51.166 52.037 -0.080 0.000 0.691 246 A CB 1.225 20.150 19.000 -0.124 0.000 1.291 246 A HN 0.607 nan 8.150 nan 0.000 0.404 247 N N -0.745 117.897 118.700 -0.097 0.000 2.242 247 N HA 0.467 5.199 4.740 -0.013 0.000 0.292 247 N C -1.769 173.687 175.510 -0.091 0.000 1.125 247 N CA -0.403 52.607 53.050 -0.066 0.000 0.783 247 N CB 1.567 40.065 38.487 0.018 0.000 1.558 247 N HN 0.588 nan 8.380 nan 0.000 0.472 248 Y N 1.468 121.773 120.300 0.008 0.000 2.636 248 Y HA 0.336 4.869 4.550 -0.028 0.000 0.341 248 Y C -0.084 175.820 175.900 0.007 0.000 1.169 248 Y CA -0.399 57.703 58.100 0.003 0.000 1.498 248 Y CB -0.034 38.425 38.460 -0.002 0.000 1.362 248 Y HN 0.248 nan 8.280 nan 0.000 0.494 249 I N 3.075 123.728 120.570 0.139 0.000 2.440 249 I HA 0.233 4.395 4.170 -0.013 0.000 0.294 249 I C -0.172 175.995 176.117 0.084 0.000 0.995 249 I CA -0.515 60.841 61.300 0.094 0.000 1.306 249 I CB 1.590 39.627 38.000 0.062 0.000 1.407 249 I HN 0.429 nan 8.210 nan 0.000 0.501 250 Q N 5.879 125.716 119.800 0.061 0.000 2.444 250 Q HA 0.356 4.689 4.340 -0.013 0.000 0.251 250 Q C -1.916 174.104 176.000 0.034 0.000 0.939 250 Q CA -0.491 55.339 55.803 0.045 0.000 0.740 250 Q CB 1.931 30.690 28.738 0.034 0.000 1.308 250 Q HN 0.529 nan 8.270 nan 0.000 0.461 251 V N 4.143 124.077 119.914 0.033 0.000 2.368 251 V HA 0.500 4.613 4.120 -0.013 0.000 0.266 251 V C 1.250 177.359 176.094 0.024 0.000 1.045 251 V CA 0.686 63.003 62.300 0.028 0.000 0.899 251 V CB 0.156 31.998 31.823 0.031 0.000 1.006 251 V HN 1.056 nan 8.190 nan 0.000 0.470 252 G N 5.310 114.122 108.800 0.020 0.000 2.677 252 G HA2 -0.348 3.604 3.960 -0.013 0.000 0.321 252 G HA3 -0.348 3.604 3.960 -0.013 0.000 0.321 252 G C 0.790 175.698 174.900 0.014 0.000 1.181 252 G CA 0.817 45.927 45.100 0.016 0.000 0.965 252 G HN 0.610 nan 8.290 nan 0.000 0.548 253 N N 1.101 119.810 118.700 0.016 0.000 2.220 253 N HA 0.119 4.851 4.740 -0.013 0.000 0.195 253 N C 0.092 175.613 175.510 0.018 0.000 1.123 253 N CA 0.716 53.774 53.050 0.014 0.000 0.874 253 N CB 0.608 39.103 38.487 0.012 0.000 0.995 253 N HN 0.478 nan 8.380 nan 0.000 0.498 254 T N 1.823 116.390 114.554 0.022 0.000 2.729 254 T HA 0.287 4.629 4.350 -0.013 0.000 0.296 254 T C 0.367 175.087 174.700 0.033 0.000 0.928 254 T CA -0.096 62.020 62.100 0.027 0.000 1.045 254 T CB 0.974 69.860 68.868 0.029 0.000 0.902 254 T HN -0.043 nan 8.240 nan 0.000 0.500 255 R N 2.764 123.286 120.500 0.037 0.000 2.246 255 R HA 0.541 4.873 4.340 -0.013 0.000 0.332 255 R C 0.495 176.832 176.300 0.062 0.000 0.974 255 R CA -0.496 55.634 56.100 0.051 0.000 0.837 255 R CB 1.089 31.415 30.300 0.043 0.000 1.145 255 R HN 0.817 nan 8.270 nan 0.000 0.467 256 T N -0.686 113.910 114.554 0.070 0.000 2.716 256 T HA 0.651 4.993 4.350 -0.013 0.000 0.286 256 T C -0.258 174.480 174.700 0.063 0.000 1.052 256 T CA -0.781 61.355 62.100 0.060 0.000 1.024 256 T CB 1.274 70.167 68.868 0.042 0.000 1.349 256 T HN 0.290 nan 8.240 nan 0.000 0.525 257 I N 0.708 121.291 120.570 0.022 0.000 2.512 257 I HA 0.633 4.795 4.170 -0.013 0.000 0.287 257 I C -0.375 175.730 176.117 -0.019 0.000 1.069 257 I CA -1.166 60.116 61.300 -0.030 0.000 1.056 257 I CB 1.868 39.806 38.000 -0.103 0.000 1.229 257 I HN 1.008 nan 8.210 nan 0.000 0.429 258 A N 5.479 128.290 122.820 -0.015 0.000 2.337 258 A HA 0.910 5.222 4.320 -0.013 0.000 0.329 258 A C -0.424 177.159 177.584 -0.002 0.000 1.146 258 A CA -0.447 51.596 52.037 0.009 0.000 0.800 258 A CB 1.303 20.314 19.000 0.019 0.000 1.220 258 A HN 0.963 nan 8.150 nan 0.000 0.472 259 C N 0.598 119.914 119.300 0.028 0.000 3.335 259 C HA 0.864 5.317 4.460 -0.013 0.000 0.356 259 C C -0.598 174.387 174.990 -0.008 0.000 1.570 259 C CA -0.785 58.227 59.018 -0.009 0.000 1.271 259 C CB 0.860 28.578 27.740 -0.038 0.000 1.873 259 C HN 1.112 nan 8.230 nan 0.000 0.439 260 Q N 0.073 119.826 119.800 -0.079 0.000 2.180 260 Q HA 0.485 4.817 4.340 -0.013 0.000 0.241 260 Q C -1.114 174.721 176.000 -0.275 0.000 0.970 260 Q CA -0.538 55.225 55.803 -0.065 0.000 0.919 260 Q CB 1.019 29.739 28.738 -0.029 0.000 1.222 260 Q HN 0.760 nan 8.270 nan 0.000 0.482 261 Y N 2.808 122.935 120.300 -0.289 0.000 2.605 261 Y HA 0.097 4.643 4.550 -0.007 0.000 0.336 261 Y C -1.871 173.750 175.900 -0.464 0.000 1.111 261 Y CA -1.811 56.011 58.100 -0.464 0.000 1.422 261 Y CB 0.712 39.111 38.460 -0.102 0.000 1.193 261 Y HN 0.511 nan 8.280 nan 0.000 0.526 262 P HA -0.095 nan 4.420 nan 0.000 0.264 262 P C -0.664 176.508 177.300 -0.214 0.000 1.183 262 P CA 0.547 63.340 63.100 -0.512 0.000 0.763 262 P CB 0.843 31.894 31.700 -1.082 0.000 0.807 263 L N 2.454 123.571 121.223 -0.177 0.000 2.453 263 L HA 0.148 4.481 4.340 -0.013 0.000 0.261 263 L C 2.381 179.198 176.870 -0.088 0.000 1.179 263 L CA -0.342 54.432 54.840 -0.109 0.000 0.813 263 L CB -0.147 41.849 42.059 -0.106 0.000 1.110 263 L HN 0.360 nan 8.230 nan 0.000 0.466 264 Q N 0.686 120.466 119.800 -0.033 0.000 2.181 264 Q HA -0.180 4.152 4.340 -0.013 0.000 0.205 264 Q C 1.902 177.915 176.000 0.022 0.000 0.980 264 Q CA 1.903 57.718 55.803 0.020 0.000 0.862 264 Q CB 0.070 28.834 28.738 0.044 0.000 0.905 264 Q HN 0.824 nan 8.270 nan 0.000 0.429 265 S N -1.055 114.640 115.700 -0.007 0.000 2.603 265 S HA -0.062 4.400 4.470 -0.013 0.000 0.229 265 S C 1.126 175.718 174.600 -0.013 0.000 0.972 265 S CA 0.589 58.788 58.200 -0.002 0.000 0.935 265 S CB 0.119 63.310 63.200 -0.015 0.000 0.769 265 S HN 0.418 nan 8.310 nan 0.000 0.536 266 Q N -0.305 119.469 119.800 -0.044 0.000 2.245 266 Q HA 0.393 4.725 4.340 -0.013 0.000 0.250 266 Q C 1.589 177.544 176.000 -0.076 0.000 0.830 266 Q CA -0.179 55.584 55.803 -0.066 0.000 0.950 266 Q CB -0.067 28.601 28.738 -0.118 0.000 1.124 266 Q HN 0.386 nan 8.270 nan 0.000 0.502 267 L N 1.440 122.606 121.223 -0.095 0.000 2.051 267 L HA -0.297 4.035 4.340 -0.013 0.000 0.214 267 L C 2.464 179.381 176.870 0.078 0.000 1.076 267 L CA 1.946 56.705 54.840 -0.135 0.000 0.758 267 L CB -0.374 41.665 42.059 -0.032 0.000 0.890 267 L HN 0.379 nan 8.230 nan 0.000 0.433 268 E N -0.494 119.805 120.200 0.164 0.000 2.077 268 E HA -0.256 4.087 4.350 -0.013 0.000 0.193 268 E C 2.322 179.012 176.600 0.149 0.000 0.989 268 E CA 1.561 58.089 56.400 0.215 0.000 0.800 268 E CB -0.010 29.788 29.700 0.164 0.000 0.746 268 E HN 0.305 nan 8.360 nan 0.000 0.452 269 S N -0.831 114.912 115.700 0.071 0.000 2.387 269 S HA -0.201 4.261 4.470 -0.013 0.000 0.226 269 S C 1.898 176.499 174.600 0.002 0.000 1.026 269 S CA 1.371 59.591 58.200 0.033 0.000 0.972 269 S CB -0.449 62.755 63.200 0.007 0.000 0.814 269 S HN 0.522 nan 8.310 nan 0.000 0.477 270 H N 0.164 119.130 119.070 -0.172 0.000 2.319 270 H HA -0.080 4.475 4.556 -0.002 0.000 0.297 270 H C 1.617 176.774 175.328 -0.286 0.000 1.097 270 H CA 2.438 58.295 56.048 -0.319 0.000 1.285 270 H CB -0.635 28.781 29.762 -0.578 0.000 1.368 270 H HN 0.530 nan 8.280 nan 0.000 0.495 271 F N 0.242 120.118 119.950 -0.123 0.000 2.134 271 F HA -0.099 4.418 4.527 -0.016 0.000 0.299 271 F C 2.693 178.430 175.800 -0.105 0.000 1.097 271 F CA 1.151 59.074 58.000 -0.127 0.000 1.264 271 F CB -0.122 38.833 39.000 -0.075 0.000 1.001 271 F HN 0.077 nan 8.300 nan 0.000 0.479 272 R N -0.185 120.378 120.500 0.104 0.000 2.193 272 R HA -0.181 4.152 4.340 -0.013 0.000 0.229 272 R C 2.176 178.470 176.300 -0.009 0.000 1.110 272 R CA 1.298 57.428 56.100 0.050 0.000 0.988 272 R CB -0.439 29.886 30.300 0.042 0.000 0.871 272 R HN 0.413 nan 8.270 nan 0.000 0.458 273 M N 0.655 120.208 119.600 -0.078 0.000 2.193 273 M HA -0.099 4.374 4.480 -0.013 0.000 0.265 273 M C 1.817 178.050 176.300 -0.112 0.000 1.071 273 M CA 1.532 56.765 55.300 -0.113 0.000 1.140 273 M CB 0.059 32.547 32.600 -0.186 0.000 1.369 273 M HN 0.075 nan 8.290 nan 0.000 0.423 274 L N 0.448 121.578 121.223 -0.155 0.000 2.131 274 L HA -0.144 4.189 4.340 -0.013 0.000 0.210 274 L C 2.763 179.630 176.870 -0.005 0.000 1.092 274 L CA 1.145 55.928 54.840 -0.095 0.000 0.759 274 L CB -1.070 40.931 42.059 -0.098 0.000 0.903 274 L HN 0.417 nan 8.230 nan 0.000 0.435 275 A N 0.017 122.850 122.820 0.021 0.000 1.855 275 A HA -0.156 4.156 4.320 -0.013 0.000 0.213 275 A C 2.160 179.749 177.584 0.008 0.000 1.195 275 A CA 1.135 53.197 52.037 0.041 0.000 0.610 275 A CB -0.400 18.635 19.000 0.058 0.000 0.837 275 A HN 0.367 nan 8.150 nan 0.000 0.444 276 E N -0.448 119.751 120.200 -0.002 0.000 2.204 276 E HA -0.209 4.133 4.350 -0.013 0.000 0.195 276 E C 1.587 178.172 176.600 -0.025 0.000 0.990 276 E CA 1.197 57.590 56.400 -0.011 0.000 0.821 276 E CB -0.173 29.527 29.700 -0.001 0.000 0.750 276 E HN 0.685 nan 8.360 nan 0.000 0.477 277 N N 0.489 119.174 118.700 -0.025 0.000 2.463 277 N HA -0.072 4.661 4.740 -0.013 0.000 0.181 277 N C -0.320 175.154 175.510 -0.060 0.000 1.078 277 N CA 0.149 53.185 53.050 -0.022 0.000 0.902 277 N CB 0.270 38.746 38.487 -0.017 0.000 0.970 277 N HN -0.184 nan 8.380 nan 0.000 0.451 278 R N 0.046 120.499 120.500 -0.078 0.000 3.264 278 R HA -0.125 4.207 4.340 -0.013 0.000 0.251 278 R C -1.024 175.289 176.300 0.021 0.000 0.971 278 R CA 0.782 56.791 56.100 -0.152 0.000 0.658 278 R CB -3.131 26.843 30.300 -0.543 0.000 1.095 278 R HN 0.190 nan 8.270 nan 0.000 0.443 279 T N 1.483 116.079 114.554 0.069 0.000 2.758 279 T HA 0.057 4.399 4.350 -0.013 0.000 0.281 279 T C -0.744 174.043 174.700 0.144 0.000 0.963 279 T CA -0.443 61.706 62.100 0.081 0.000 1.201 279 T CB 0.827 69.719 68.868 0.039 0.000 0.906 279 T HN 0.220 nan 8.240 nan 0.000 0.528 280 P HA 0.130 nan 4.420 nan 0.000 0.227 280 P C 0.256 177.600 177.300 0.073 0.000 1.161 280 P CA 0.503 63.683 63.100 0.133 0.000 0.788 280 P CB 0.561 32.336 31.700 0.125 0.000 0.822 281 V N 0.152 120.098 119.914 0.053 0.000 2.882 281 V HA 0.398 4.510 4.120 -0.013 0.000 0.295 281 V C -2.020 174.077 176.094 0.006 0.000 1.273 281 V CA -1.009 61.308 62.300 0.028 0.000 0.949 281 V CB 2.183 34.020 31.823 0.023 0.000 1.071 281 V HN -0.119 nan 8.190 nan 0.000 0.432 282 L N 6.903 128.116 121.223 -0.016 0.000 2.305 282 L HA 0.993 5.325 4.340 -0.013 0.000 0.284 282 L C -0.043 176.760 176.870 -0.112 0.000 1.013 282 L CA 0.145 54.949 54.840 -0.061 0.000 0.819 282 L CB 1.395 43.411 42.059 -0.072 0.000 1.227 282 L HN 0.927 nan 8.230 nan 0.000 0.417 283 A N 5.370 128.112 122.820 -0.129 0.000 2.287 283 A HA 0.755 5.068 4.320 -0.013 0.000 0.317 283 A C -1.148 176.263 177.584 -0.288 0.000 1.220 283 A CA -0.532 51.420 52.037 -0.142 0.000 0.835 283 A CB 1.130 20.096 19.000 -0.056 0.000 1.180 283 A HN 0.528 nan 8.150 nan 0.000 0.500 284 V N 4.192 123.915 119.914 -0.319 0.000 2.384 284 V HA 0.280 4.392 4.120 -0.013 0.000 0.287 284 V C 0.413 176.472 176.094 -0.058 0.000 1.020 284 V CA -0.160 61.884 62.300 -0.427 0.000 0.850 284 V CB 1.264 32.708 31.823 -0.631 0.000 0.987 284 V HN 0.846 nan 8.190 nan 0.000 0.436 285 L N 3.689 124.876 121.223 -0.059 0.000 2.818 285 L HA 0.501 4.834 4.340 -0.013 0.000 0.243 285 L C 1.030 177.942 176.870 0.070 0.000 1.185 285 L CA -0.011 54.852 54.840 0.040 0.000 0.988 285 L CB 0.299 42.295 42.059 -0.104 0.000 1.292 285 L HN 0.683 nan 8.230 nan 0.000 0.519 286 A N 0.774 123.713 122.820 0.198 0.000 2.320 286 A HA 0.480 4.792 4.320 -0.013 0.000 0.287 286 A C 0.785 178.571 177.584 0.336 0.000 1.181 286 A CA -0.309 51.889 52.037 0.268 0.000 0.831 286 A CB 0.350 19.626 19.000 0.460 0.000 1.102 286 A HN 0.361 nan 8.150 nan 0.000 0.513 287 S N 2.689 118.527 115.700 0.231 0.000 2.573 287 S HA 0.095 4.557 4.470 -0.013 0.000 0.277 287 S C 1.130 175.900 174.600 0.282 0.000 1.346 287 S CA 0.119 58.462 58.200 0.238 0.000 1.034 287 S CB 0.853 64.156 63.200 0.172 0.000 0.879 287 S HN 0.674 nan 8.310 nan 0.000 0.528 288 S N 2.326 118.191 115.700 0.274 0.000 2.382 288 S HA -0.115 4.348 4.470 -0.013 0.000 0.228 288 S C 2.164 176.865 174.600 0.169 0.000 1.027 288 S CA 1.434 59.786 58.200 0.254 0.000 0.991 288 S CB -0.652 62.679 63.200 0.218 0.000 0.823 288 S HN 0.819 nan 8.310 nan 0.000 0.469 289 S N 1.683 117.475 115.700 0.154 0.000 2.382 289 S HA -0.140 4.323 4.470 -0.013 0.000 0.228 289 S C 1.771 176.470 174.600 0.165 0.000 1.027 289 S CA 1.021 59.299 58.200 0.131 0.000 0.991 289 S CB -0.304 62.973 63.200 0.129 0.000 0.823 289 S HN 0.565 nan 8.310 nan 0.000 0.469 290 E N 0.997 121.324 120.200 0.213 0.000 2.028 290 E HA -0.040 4.302 4.350 -0.013 0.000 0.191 290 E C 1.984 178.711 176.600 0.213 0.000 0.988 290 E CA 1.067 57.647 56.400 0.299 0.000 0.799 290 E CB -0.291 29.516 29.700 0.178 0.000 0.755 290 E HN 0.467 nan 8.360 nan 0.000 0.447 291 I N 1.067 121.710 120.570 0.120 0.000 2.454 291 I HA -0.258 3.904 4.170 -0.013 0.000 0.254 291 I C 2.404 178.534 176.117 0.022 0.000 1.156 291 I CA 0.654 61.972 61.300 0.030 0.000 1.433 291 I CB -0.318 37.717 38.000 0.058 0.000 1.082 291 I HN 0.104 nan 8.210 nan 0.000 0.432 292 A N 0.564 123.412 122.820 0.047 0.000 1.854 292 A HA -0.138 4.175 4.320 -0.013 0.000 0.214 292 A C 1.399 178.961 177.584 -0.035 0.000 1.192 292 A CA 0.705 52.749 52.037 0.011 0.000 0.611 292 A CB -0.561 18.456 19.000 0.027 0.000 0.832 292 A HN 0.411 nan 8.150 nan 0.000 0.442 293 N N 0.684 119.345 118.700 -0.065 0.000 2.386 293 N HA -0.079 4.654 4.740 -0.013 0.000 0.273 293 N C 0.687 176.064 175.510 -0.220 0.000 1.331 293 N CA 0.324 53.229 53.050 -0.241 0.000 0.891 293 N CB 0.987 39.121 38.487 -0.588 0.000 1.139 293 N HN 0.402 nan 8.380 nan 0.000 0.487 294 Q N 3.962 123.656 119.800 -0.177 0.000 2.364 294 Q HA -0.016 4.317 4.340 -0.013 0.000 0.207 294 Q C 1.158 177.082 176.000 -0.127 0.000 0.970 294 Q CA 1.320 57.051 55.803 -0.119 0.000 0.888 294 Q CB 0.186 28.871 28.738 -0.088 0.000 0.951 294 Q HN 0.478 nan 8.270 nan 0.000 0.469 295 R N -0.907 119.456 120.500 -0.228 0.000 2.119 295 R HA 0.014 4.346 4.340 -0.013 0.000 0.222 295 R C 1.880 178.176 176.300 -0.007 0.000 1.088 295 R CA 0.819 56.821 56.100 -0.165 0.000 0.984 295 R CB -0.541 29.607 30.300 -0.253 0.000 0.884 295 R HN 0.419 nan 8.270 nan 0.000 0.447 296 F N 1.015 120.932 119.950 -0.055 0.000 2.546 296 F HA -0.011 4.508 4.527 -0.013 0.000 0.298 296 F C 1.377 177.098 175.800 -0.130 0.000 1.120 296 F CA 0.267 58.221 58.000 -0.077 0.000 1.456 296 F CB -0.175 38.783 39.000 -0.070 0.000 1.088 296 F HN 0.227 nan 8.300 nan 0.000 0.572 297 G N 1.759 110.589 108.800 0.049 0.000 2.356 297 G HA2 -0.342 3.610 3.960 -0.013 0.000 0.296 297 G HA3 -0.342 3.610 3.960 -0.013 0.000 0.296 297 G C -0.083 174.759 174.900 -0.097 0.000 1.022 297 G CA -0.070 45.011 45.100 -0.031 0.000 0.961 297 G HN 0.353 nan 8.290 nan 0.000 0.510 298 M N 0.676 120.183 119.600 -0.156 0.000 2.103 298 M HA 0.290 4.762 4.480 -0.013 0.000 0.350 298 M C -2.269 173.922 176.300 -0.182 0.000 1.100 298 M CA -1.799 53.237 55.300 -0.440 0.000 1.042 298 M CB 1.513 33.633 32.600 -0.800 0.000 1.368 298 M HN -0.119 nan 8.290 nan 0.000 0.404 299 P HA -0.084 nan 4.420 nan 0.000 0.264 299 P C -0.564 176.956 177.300 0.367 0.000 1.193 299 P CA 0.094 63.326 63.100 0.220 0.000 0.763 299 P CB 0.457 32.310 31.700 0.255 0.000 0.810 300 D N 3.087 123.589 120.400 0.169 0.000 2.558 300 D HA 0.002 4.634 4.640 -0.013 0.000 0.221 300 D C 0.431 176.738 176.300 0.011 0.000 1.143 300 D CA -0.244 53.732 54.000 -0.040 0.000 1.010 300 D CB -0.141 40.572 40.800 -0.146 0.000 1.068 300 D HN 0.429 nan 8.370 nan 0.000 0.511 301 Y N 1.315 121.643 120.300 0.045 0.000 2.490 301 Y HA 0.125 4.670 4.550 -0.009 0.000 0.281 301 Y C 0.856 176.885 175.900 0.216 0.000 1.174 301 Y CA -0.272 57.940 58.100 0.186 0.000 1.295 301 Y CB -0.430 38.127 38.460 0.162 0.000 1.062 301 Y HN 0.126 nan 8.280 nan 0.000 0.522 302 F N -1.334 118.315 119.950 -0.502 0.000 2.784 302 F HA 0.501 5.020 4.527 -0.013 0.000 0.323 302 F C 1.575 177.083 175.800 -0.486 0.000 1.085 302 F CA -0.717 57.002 58.000 -0.468 0.000 1.196 302 F CB -0.123 38.455 39.000 -0.704 0.000 1.053 302 F HN -0.271 nan 8.300 nan 0.000 0.578 303 R N 1.175 121.095 120.500 -0.967 0.000 2.280 303 R HA 0.186 4.518 4.340 -0.013 0.000 0.195 303 R C -0.015 176.130 176.300 -0.258 0.000 0.935 303 R CA 0.459 56.093 56.100 -0.778 0.000 1.033 303 R CB 0.086 29.916 30.300 -0.783 0.000 0.964 303 R HN 0.549 nan 8.270 nan 0.000 0.489 304 Q N -0.711 118.989 119.800 -0.167 0.000 2.451 304 Q HA 0.473 4.805 4.340 -0.013 0.000 0.281 304 Q C -1.048 174.982 176.000 0.051 0.000 1.099 304 Q CA -0.869 54.918 55.803 -0.026 0.000 0.806 304 Q CB 1.845 30.569 28.738 -0.023 0.000 1.419 304 Q HN -0.240 nan 8.270 nan 0.000 0.427 305 S N -0.494 115.244 115.700 0.063 0.000 2.645 305 S HA 0.903 5.365 4.470 -0.013 0.000 0.266 305 S C -0.002 174.654 174.600 0.093 0.000 1.258 305 S CA 0.130 58.382 58.200 0.086 0.000 0.990 305 S CB 1.162 64.394 63.200 0.053 0.000 0.967 305 S HN 0.883 nan 8.310 nan 0.000 0.556 306 G N -0.374 108.483 108.800 0.096 0.000 2.349 306 G HA2 0.479 4.431 3.960 -0.013 0.000 0.294 306 G HA3 0.479 4.431 3.960 -0.013 0.000 0.294 306 G C -1.741 173.091 174.900 -0.113 0.000 1.380 306 G CA -0.668 44.407 45.100 -0.043 0.000 0.811 306 G HN 0.617 nan 8.290 nan 0.000 0.519 307 T N 0.617 114.934 114.554 -0.394 0.000 2.841 307 T HA 0.590 4.932 4.350 -0.013 0.000 0.285 307 T C -1.655 172.752 174.700 -0.487 0.000 0.991 307 T CA -0.105 61.840 62.100 -0.258 0.000 0.966 307 T CB 0.986 69.767 68.868 -0.146 0.000 0.962 307 T HN 0.391 nan 8.240 nan 0.000 0.438 308 Y N 2.011 122.291 120.300 -0.033 0.000 2.526 308 Y HA 0.548 5.095 4.550 -0.005 0.000 0.328 308 Y C 1.109 177.020 175.900 0.018 0.000 0.995 308 Y CA -0.440 57.672 58.100 0.021 0.000 1.304 308 Y CB 1.032 39.545 38.460 0.089 0.000 1.096 308 Y HN 1.025 nan 8.280 nan 0.000 0.499 309 G N 1.608 110.468 108.800 0.099 0.000 2.543 309 G HA2 -0.362 3.590 3.960 -0.013 0.000 0.286 309 G HA3 -0.362 3.590 3.960 -0.013 0.000 0.286 309 G C 1.093 176.023 174.900 0.050 0.000 1.153 309 G CA 0.584 45.728 45.100 0.073 0.000 0.968 309 G HN 0.867 nan 8.290 nan 0.000 0.544 310 S N -0.022 115.710 115.700 0.054 0.000 2.556 310 S HA 0.531 4.994 4.470 -0.013 0.000 0.216 310 S C 0.693 175.312 174.600 0.033 0.000 0.970 310 S CA 0.689 58.910 58.200 0.035 0.000 0.912 310 S CB 0.383 63.601 63.200 0.030 0.000 0.790 310 S HN 0.620 nan 8.310 nan 0.000 0.504 311 I N 2.271 122.870 120.570 0.049 0.000 2.440 311 I HA 0.325 4.487 4.170 -0.013 0.000 0.294 311 I C 0.025 176.145 176.117 0.006 0.000 0.995 311 I CA 0.179 61.487 61.300 0.015 0.000 1.306 311 I CB 1.431 39.426 38.000 -0.009 0.000 1.407 311 I HN -0.078 nan 8.210 nan 0.000 0.501 312 T N 5.557 120.091 114.554 -0.033 0.000 3.064 312 T HA 0.420 4.763 4.350 -0.013 0.000 0.367 312 T C -0.191 174.471 174.700 -0.064 0.000 1.202 312 T CA -0.541 61.544 62.100 -0.025 0.000 1.133 312 T CB 0.519 69.379 68.868 -0.013 0.000 1.074 312 T HN 0.457 nan 8.240 nan 0.000 0.519 313 V N 0.596 120.448 119.914 -0.104 0.000 3.170 313 V HA 0.743 4.855 4.120 -0.013 0.000 0.309 313 V C -0.161 175.932 176.094 -0.001 0.000 1.071 313 V CA -0.586 61.631 62.300 -0.138 0.000 1.063 313 V CB 1.779 33.377 31.823 -0.374 0.000 1.123 313 V HN 0.826 nan 8.190 nan 0.000 0.464 314 E N 1.303 121.522 120.200 0.032 0.000 2.313 314 E HA 0.383 4.725 4.350 -0.013 0.000 0.280 314 E C -1.335 175.321 176.600 0.093 0.000 0.898 314 E CA -0.297 56.139 56.400 0.061 0.000 0.803 314 E CB 1.958 31.685 29.700 0.045 0.000 1.286 314 E HN 1.030 nan 8.360 nan 0.000 0.401 315 S N 4.064 119.828 115.700 0.107 0.000 2.585 315 S HA 0.544 5.006 4.470 -0.013 0.000 0.277 315 S C -0.742 173.954 174.600 0.160 0.000 1.241 315 S CA -0.474 57.814 58.200 0.146 0.000 1.041 315 S CB 0.939 64.207 63.200 0.112 0.000 0.987 315 S HN 0.491 nan 8.310 nan 0.000 0.512 316 K N 3.569 124.098 120.400 0.215 0.000 2.553 316 K HA 0.341 4.654 4.320 -0.013 0.000 0.250 316 K C -0.976 175.726 176.600 0.171 0.000 0.953 316 K CA -0.480 55.905 56.287 0.165 0.000 0.800 316 K CB 1.443 34.003 32.500 0.101 0.000 1.243 316 K HN 0.817 nan 8.250 nan 0.000 0.435 317 M N 4.005 123.668 119.600 0.104 0.000 2.217 317 M HA 0.195 4.667 4.480 -0.013 0.000 0.354 317 M C 0.100 176.343 176.300 -0.095 0.000 1.225 317 M CA 0.599 55.841 55.300 -0.097 0.000 1.137 317 M CB 1.124 33.669 32.600 -0.092 0.000 1.576 317 M HN 0.891 nan 8.290 nan 0.000 0.461 318 T N 1.240 115.696 114.554 -0.163 0.000 1.812 318 T HA 0.395 4.737 4.350 -0.013 0.000 0.173 318 T C 0.161 174.800 174.700 -0.101 0.000 0.710 318 T CA -0.574 61.469 62.100 -0.093 0.000 1.065 318 T CB -0.040 68.792 68.868 -0.060 0.000 3.214 318 T HN 0.723 nan 8.240 nan 0.000 0.403 319 Q N 0.761 120.508 119.800 -0.088 0.000 2.414 319 Q HA 0.566 4.898 4.340 -0.013 0.000 0.206 319 Q C -0.625 175.323 176.000 -0.087 0.000 1.058 319 Q CA -0.403 55.358 55.803 -0.070 0.000 1.025 319 Q CB 0.433 29.143 28.738 -0.047 0.000 1.196 319 Q HN 0.616 nan 8.270 nan 0.000 0.586 320 Q N 0.434 120.199 119.800 -0.059 0.000 2.406 320 Q HA 0.366 4.698 4.340 -0.013 0.000 0.244 320 Q C -2.085 173.895 176.000 -0.034 0.000 0.884 320 Q CA -0.257 55.516 55.803 -0.050 0.000 0.813 320 Q CB 1.527 30.237 28.738 -0.047 0.000 1.368 320 Q HN 0.433 nan 8.270 nan 0.000 0.439 321 V N 2.353 122.249 119.914 -0.029 0.000 2.417 321 V HA 0.709 4.821 4.120 -0.013 0.000 0.291 321 V C 0.693 176.771 176.094 -0.026 0.000 1.024 321 V CA -0.504 61.781 62.300 -0.025 0.000 0.861 321 V CB 1.604 33.414 31.823 -0.022 0.000 0.985 321 V HN 0.769 nan 8.190 nan 0.000 0.436 322 G N 3.127 111.911 108.800 -0.026 0.000 2.444 322 G HA2 0.520 4.472 3.960 -0.013 0.000 0.268 322 G HA3 0.520 4.472 3.960 -0.013 0.000 0.268 322 G C 0.054 174.932 174.900 -0.037 0.000 1.203 322 G CA -0.400 44.682 45.100 -0.031 0.000 0.835 322 G HN 0.738 nan 8.290 nan 0.000 0.543 323 L N 1.432 122.626 121.223 -0.047 0.000 3.122 323 L HA 0.414 4.746 4.340 -0.013 0.000 0.274 323 L C 1.151 177.980 176.870 -0.068 0.000 1.222 323 L CA 0.292 55.096 54.840 -0.059 0.000 1.028 323 L CB -0.322 41.693 42.059 -0.074 0.000 1.386 323 L HN 1.010 nan 8.230 nan 0.000 0.578 324 G N -0.262 108.503 108.800 -0.058 0.000 2.746 324 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.685 324 G HA3 -0.167 3.785 3.960 -0.013 0.000 0.685 324 G C -0.047 174.812 174.900 -0.067 0.000 1.350 324 G CA -0.427 44.639 45.100 -0.058 0.000 0.837 324 G HN 0.237 nan 8.290 nan 0.000 0.564 325 D N -1.109 119.256 120.400 -0.059 0.000 3.039 325 D HA -0.101 4.531 4.640 -0.013 0.000 0.222 325 D C 2.107 178.376 176.300 -0.053 0.000 1.179 325 D CA 3.679 57.643 54.000 -0.060 0.000 0.880 325 D CB -1.259 39.490 40.800 -0.084 0.000 1.115 325 D HN 2.442 nan 8.370 nan 0.000 0.416 326 G N -1.329 107.445 108.800 -0.044 0.000 2.225 326 G HA2 -0.329 3.624 3.960 -0.013 0.000 0.254 326 G HA3 -0.329 3.624 3.960 -0.013 0.000 0.254 326 G C 0.382 175.260 174.900 -0.037 0.000 0.988 326 G CA 0.235 45.315 45.100 -0.033 0.000 0.625 326 G HN 0.466 nan 8.290 nan 0.000 0.527 327 I N 1.608 122.143 120.570 -0.058 0.000 2.618 327 I HA 0.371 4.533 4.170 -0.013 0.000 0.284 327 I C 0.955 177.042 176.117 -0.051 0.000 1.146 327 I CA 0.809 62.071 61.300 -0.064 0.000 1.425 327 I CB 0.509 38.436 38.000 -0.121 0.000 1.383 327 I HN 0.191 nan 8.210 nan 0.000 0.562 328 M N 4.512 124.090 119.600 -0.037 0.000 2.572 328 M HA 0.626 5.098 4.480 -0.013 0.000 0.299 328 M C -0.714 175.564 176.300 -0.036 0.000 1.205 328 M CA -0.756 54.525 55.300 -0.033 0.000 0.876 328 M CB 2.642 35.229 32.600 -0.023 0.000 1.728 328 M HN 0.626 nan 8.290 nan 0.000 0.458 329 A N 1.769 124.572 122.820 -0.028 0.000 2.318 329 A HA 0.656 4.969 4.320 -0.013 0.000 0.317 329 A C -1.343 176.237 177.584 -0.007 0.000 1.159 329 A CA -0.739 51.288 52.037 -0.018 0.000 0.799 329 A CB 0.763 19.761 19.000 -0.003 0.000 1.194 329 A HN 0.762 nan 8.150 nan 0.000 0.479 330 D N 2.440 122.858 120.400 0.030 0.000 2.192 330 D HA 0.481 5.113 4.640 -0.013 0.000 0.246 330 D C -0.537 175.753 176.300 -0.016 0.000 1.042 330 D CA 0.144 54.145 54.000 0.002 0.000 0.847 330 D CB 1.747 42.609 40.800 0.104 0.000 1.186 330 D HN 0.505 nan 8.370 nan 0.000 0.461 331 M N 1.762 121.242 119.600 -0.199 0.000 2.404 331 M HA 0.383 4.856 4.480 -0.013 0.000 0.338 331 M C -1.216 174.835 176.300 -0.416 0.000 1.150 331 M CA -0.566 54.643 55.300 -0.151 0.000 1.016 331 M CB 1.385 33.947 32.600 -0.063 0.000 1.672 331 M HN 0.311 nan 8.290 nan 0.000 0.448 332 Y N -0.528 119.830 120.300 0.096 0.000 2.634 332 Y HA 0.627 5.169 4.550 -0.012 0.000 0.340 332 Y C -0.202 175.742 175.900 0.074 0.000 1.058 332 Y CA -1.118 57.043 58.100 0.102 0.000 1.081 332 Y CB 2.062 40.620 38.460 0.163 0.000 1.295 332 Y HN 0.410 nan 8.280 nan 0.000 0.487 333 T N 2.637 117.335 114.554 0.239 0.000 2.963 333 T HA 0.437 4.779 4.350 -0.013 0.000 0.328 333 T C -0.573 174.223 174.700 0.159 0.000 1.048 333 T CA -0.545 61.647 62.100 0.152 0.000 1.033 333 T CB 0.037 68.960 68.868 0.091 0.000 1.010 333 T HN 0.337 nan 8.240 nan 0.000 0.469 334 L N 2.492 123.814 121.223 0.165 0.000 2.453 334 L HA 0.525 4.858 4.340 -0.013 0.000 0.261 334 L C 0.340 177.286 176.870 0.125 0.000 1.179 334 L CA -0.171 54.770 54.840 0.167 0.000 0.813 334 L CB 0.851 43.045 42.059 0.225 0.000 1.110 334 L HN 0.563 nan 8.230 nan 0.000 0.466 335 T N 2.724 117.337 114.554 0.099 0.000 3.103 335 T HA 0.414 4.757 4.350 -0.013 0.000 0.352 335 T C -0.209 174.512 174.700 0.036 0.000 1.048 335 T CA -0.380 61.761 62.100 0.068 0.000 1.175 335 T CB 0.155 69.055 68.868 0.053 0.000 1.029 335 T HN 0.240 nan 8.240 nan 0.000 0.498 336 I N 2.872 123.471 120.570 0.049 0.000 2.406 336 I HA 0.334 4.496 4.170 -0.013 0.000 0.293 336 I C 0.681 176.804 176.117 0.009 0.000 1.101 336 I CA -0.250 61.051 61.300 0.002 0.000 1.334 336 I CB 0.190 38.237 38.000 0.079 0.000 1.421 336 I HN 0.258 nan 8.210 nan 0.000 0.513 337 R N 6.360 126.851 120.500 -0.015 0.000 2.360 337 R HA 0.418 4.750 4.340 -0.013 0.000 0.318 337 R C -0.849 175.451 176.300 0.000 0.000 0.950 337 R CA -0.473 55.629 56.100 0.003 0.000 0.837 337 R CB 1.271 31.574 30.300 0.005 0.000 1.165 337 R HN 0.690 nan 8.270 nan 0.000 0.458 338 E N 3.503 123.710 120.200 0.012 0.000 2.256 338 E HA 0.449 4.791 4.350 -0.013 0.000 0.268 338 E C -1.235 175.375 176.600 0.016 0.000 0.877 338 E CA -0.956 55.453 56.400 0.015 0.000 0.757 338 E CB 1.744 31.457 29.700 0.022 0.000 1.183 338 E HN 0.764 nan 8.360 nan 0.000 0.418 339 A N 2.795 125.623 122.820 0.014 0.000 2.566 339 A HA 0.413 4.725 4.320 -0.013 0.000 0.245 339 A C 1.203 178.796 177.584 0.015 0.000 1.056 339 A CA 1.007 53.052 52.037 0.013 0.000 0.757 339 A CB -0.593 18.414 19.000 0.011 0.000 0.979 339 A HN 1.284 nan 8.150 nan 0.000 0.508 340 G N 1.167 109.975 108.800 0.015 0.000 2.157 340 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.248 340 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.248 340 G C -0.017 174.893 174.900 0.016 0.000 0.979 340 G CA 0.484 45.592 45.100 0.015 0.000 0.650 340 G HN 0.944 nan 8.290 nan 0.000 0.529 341 Q N -0.472 119.339 119.800 0.019 0.000 2.456 341 Q HA 0.466 4.798 4.340 -0.013 0.000 0.283 341 Q C -0.168 175.848 176.000 0.026 0.000 1.084 341 Q CA -0.914 54.903 55.803 0.022 0.000 0.801 341 Q CB 1.391 30.144 28.738 0.024 0.000 1.434 341 Q HN 0.185 nan 8.270 nan 0.000 0.419 342 K N 1.276 121.695 120.400 0.030 0.000 2.355 342 K HA 0.223 4.535 4.320 -0.013 0.000 0.270 342 K C -0.290 176.338 176.600 0.048 0.000 1.003 342 K CA 0.122 56.433 56.287 0.040 0.000 0.957 342 K CB 0.257 32.785 32.500 0.047 0.000 0.939 342 K HN 0.497 nan 8.250 nan 0.000 0.482 343 T N 3.822 118.407 114.554 0.051 0.000 2.749 343 T HA 0.310 4.653 4.350 -0.013 0.000 0.295 343 T C 0.324 175.070 174.700 0.078 0.000 0.936 343 T CA -0.469 61.663 62.100 0.053 0.000 1.060 343 T CB 0.325 69.218 68.868 0.042 0.000 0.904 343 T HN 0.194 nan 8.240 nan 0.000 0.500 344 I N 2.879 123.501 120.570 0.087 0.000 2.404 344 I HA 0.340 4.502 4.170 -0.013 0.000 0.293 344 I C 0.491 176.673 176.117 0.109 0.000 0.992 344 I CA -0.663 60.711 61.300 0.124 0.000 1.149 344 I CB 1.618 39.699 38.000 0.134 0.000 1.315 344 I HN 0.500 nan 8.210 nan 0.000 0.446 345 S N 4.924 120.685 115.700 0.100 0.000 2.508 345 S HA 0.654 5.116 4.470 -0.013 0.000 0.284 345 S C -0.143 174.512 174.600 0.093 0.000 1.192 345 S CA -0.544 57.702 58.200 0.076 0.000 1.070 345 S CB 1.892 65.111 63.200 0.031 0.000 1.004 345 S HN 0.344 nan 8.310 nan 0.000 0.493 346 V N 5.231 125.205 119.914 0.100 0.000 2.443 346 V HA 0.357 4.469 4.120 -0.013 0.000 0.293 346 V C -2.606 173.540 176.094 0.086 0.000 1.021 346 V CA -2.113 60.247 62.300 0.100 0.000 0.848 346 V CB 1.672 33.564 31.823 0.115 0.000 0.998 346 V HN 0.608 nan 8.190 nan 0.000 0.424 347 P HA 0.254 nan 4.420 nan 0.000 0.276 347 P C -0.816 176.516 177.300 0.054 0.000 1.243 347 P CA 0.068 63.202 63.100 0.057 0.000 0.768 347 P CB 0.825 32.547 31.700 0.035 0.000 0.856 348 V N 5.185 125.150 119.914 0.086 0.000 2.495 348 V HA 0.326 4.438 4.120 -0.013 0.000 0.298 348 V C 0.056 176.209 176.094 0.100 0.000 1.031 348 V CA -0.689 61.647 62.300 0.060 0.000 0.871 348 V CB 2.217 34.079 31.823 0.064 0.000 0.988 348 V HN 0.173 nan 8.190 nan 0.000 0.432 349 V N 4.439 124.373 119.914 0.034 0.000 2.357 349 V HA 0.392 4.504 4.120 -0.013 0.000 0.284 349 V C -0.205 175.948 176.094 0.098 0.000 1.018 349 V CA -0.488 61.854 62.300 0.069 0.000 0.841 349 V CB 1.115 32.956 31.823 0.030 0.000 0.991 349 V HN 0.951 nan 8.190 nan 0.000 0.437 350 H N 4.532 123.658 119.070 0.094 0.000 2.587 350 H HA 0.581 5.130 4.556 -0.012 0.000 0.325 350 H C -1.483 173.938 175.328 0.155 0.000 1.012 350 H CA -0.683 55.436 56.048 0.119 0.000 1.213 350 H CB 1.978 31.953 29.762 0.355 0.000 1.431 350 H HN 0.460 nan 8.280 nan 0.000 0.492 351 V N 5.616 125.480 119.914 -0.082 0.000 2.304 351 V HA 0.180 4.292 4.120 -0.013 0.000 0.269 351 V C 1.194 177.187 176.094 -0.168 0.000 1.036 351 V CA 0.140 62.386 62.300 -0.090 0.000 0.840 351 V CB 1.045 32.940 31.823 0.120 0.000 1.036 351 V HN 1.021 nan 8.190 nan 0.000 0.466 352 G N 3.394 112.002 108.800 -0.320 0.000 3.042 352 G HA2 -0.015 3.937 3.960 -0.013 0.000 0.212 352 G HA3 -0.015 3.937 3.960 -0.013 0.000 0.212 352 G C 0.635 175.574 174.900 0.065 0.000 1.166 352 G CA -0.118 44.914 45.100 -0.114 0.000 0.767 352 G HN 0.706 nan 8.290 nan 0.000 0.546 353 N N -0.923 117.825 118.700 0.080 0.000 2.187 353 N HA 0.105 4.838 4.740 -0.013 0.000 0.212 353 N C -0.258 175.365 175.510 0.189 0.000 1.152 353 N CA -0.644 52.469 53.050 0.106 0.000 0.872 353 N CB 0.484 39.001 38.487 0.050 0.000 1.025 353 N HN 0.259 nan 8.380 nan 0.000 0.514 354 W N 3.836 125.144 121.300 0.013 0.000 2.416 354 W HA 0.380 5.034 4.660 -0.011 0.000 0.318 354 W C -2.522 174.016 176.519 0.032 0.000 1.150 354 W CA -2.932 54.424 57.345 0.018 0.000 1.392 354 W CB -0.083 29.386 29.460 0.015 0.000 1.311 354 W HN 0.027 nan 8.180 nan 0.000 0.436 355 P HA -0.101 nan 4.420 nan 0.000 0.273 355 P C -0.239 177.106 177.300 0.076 0.000 1.252 355 P CA 0.358 63.573 63.100 0.191 0.000 0.809 355 P CB 0.709 32.512 31.700 0.172 0.000 1.017 356 D N 0.268 120.679 120.400 0.019 0.000 2.264 356 D HA 0.042 4.674 4.640 -0.013 0.000 0.249 356 D C 0.376 176.646 176.300 -0.050 0.000 1.070 356 D CA 0.197 54.156 54.000 -0.069 0.000 0.912 356 D CB 0.312 41.063 40.800 -0.081 0.000 1.193 356 D HN 0.301 nan 8.370 nan 0.000 0.427 357 Q N -0.209 119.533 119.800 -0.098 0.000 2.439 357 Q HA -0.193 4.139 4.340 -0.013 0.000 0.247 357 Q C 0.355 176.364 176.000 0.015 0.000 0.899 357 Q CA 1.252 57.019 55.803 -0.059 0.000 1.201 357 Q CB -2.765 25.942 28.738 -0.050 0.000 1.608 357 Q HN 0.736 nan 8.270 nan 0.000 0.563 358 T N -2.983 111.616 114.554 0.075 0.000 2.876 358 T HA 0.859 5.201 4.350 -0.013 0.000 0.277 358 T C -0.125 174.821 174.700 0.410 0.000 0.997 358 T CA -0.318 61.911 62.100 0.215 0.000 0.966 358 T CB 2.440 71.479 68.868 0.284 0.000 1.312 358 T HN 0.564 nan 8.240 nan 0.000 0.598 359 A N 0.876 123.955 122.820 0.432 0.000 2.509 359 A HA 0.608 4.920 4.320 -0.013 0.000 0.282 359 A C -0.092 177.521 177.584 0.049 0.000 1.054 359 A CA -0.751 51.535 52.037 0.417 0.000 0.820 359 A CB 0.632 19.772 19.000 0.234 0.000 1.333 359 A HN 1.614 nan 8.150 nan 0.000 0.409 360 V N 1.676 121.363 119.914 -0.377 0.000 2.963 360 V HA 0.616 4.728 4.120 -0.013 0.000 0.306 360 V C 0.939 176.878 176.094 -0.258 0.000 1.077 360 V CA 0.085 62.102 62.300 -0.472 0.000 1.124 360 V CB 0.730 32.048 31.823 -0.843 0.000 0.987 360 V HN 1.646 nan 8.190 nan 0.000 0.487 361 S N 2.600 118.189 115.700 -0.186 0.000 2.563 361 S HA 0.011 4.473 4.470 -0.013 0.000 0.269 361 S C 1.482 176.009 174.600 -0.121 0.000 1.364 361 S CA 0.176 58.305 58.200 -0.118 0.000 1.010 361 S CB 0.468 63.611 63.200 -0.096 0.000 0.877 361 S HN 1.835 nan 8.310 nan 0.000 0.549 362 S N 1.047 116.700 115.700 -0.079 0.000 2.400 362 S HA -0.172 4.290 4.470 -0.013 0.000 0.232 362 S C 1.508 176.063 174.600 -0.076 0.000 1.025 362 S CA 1.052 59.212 58.200 -0.067 0.000 0.993 362 S CB -0.731 62.441 63.200 -0.047 0.000 0.808 362 S HN 0.783 nan 8.310 nan 0.000 0.478 363 E N 1.815 121.968 120.200 -0.078 0.000 2.012 363 E HA -0.106 4.236 4.350 -0.013 0.000 0.197 363 E C 2.440 178.986 176.600 -0.091 0.000 1.007 363 E CA 1.388 57.744 56.400 -0.073 0.000 0.816 363 E CB -1.218 28.441 29.700 -0.069 0.000 0.762 363 E HN 0.494 nan 8.360 nan 0.000 0.451 364 V N 1.920 121.759 119.914 -0.125 0.000 2.231 364 V HA -0.288 3.824 4.120 -0.013 0.000 0.248 364 V C 2.543 178.540 176.094 -0.161 0.000 1.054 364 V CA 2.500 64.706 62.300 -0.158 0.000 1.015 364 V CB -1.341 30.341 31.823 -0.234 0.000 0.638 364 V HN 0.296 nan 8.190 nan 0.000 0.444 365 T N -0.173 114.268 114.554 -0.187 0.000 2.653 365 T HA -0.348 3.994 4.350 -0.013 0.000 0.268 365 T C 1.921 176.582 174.700 -0.065 0.000 1.035 365 T CA 2.292 64.309 62.100 -0.139 0.000 1.154 365 T CB -0.320 68.487 68.868 -0.101 0.000 0.862 365 T HN 0.543 nan 8.240 nan 0.000 0.441 366 K N 1.147 121.513 120.400 -0.057 0.000 2.026 366 K HA -0.020 4.293 4.320 -0.013 0.000 0.208 366 K C 2.519 179.100 176.600 -0.032 0.000 1.048 366 K CA 1.296 57.562 56.287 -0.034 0.000 0.929 366 K CB -0.406 32.073 32.500 -0.035 0.000 0.713 366 K HN 0.279 nan 8.250 nan 0.000 0.439 367 A N 1.075 123.868 122.820 -0.045 0.000 1.972 367 A HA -0.134 4.179 4.320 -0.013 0.000 0.219 367 A C 2.040 179.605 177.584 -0.032 0.000 1.169 367 A CA 1.360 53.374 52.037 -0.039 0.000 0.635 367 A CB -0.584 18.387 19.000 -0.050 0.000 0.810 367 A HN 0.411 nan 8.150 nan 0.000 0.446 368 L N -0.278 120.921 121.223 -0.040 0.000 2.005 368 L HA 0.007 4.339 4.340 -0.013 0.000 0.207 368 L C 2.682 179.554 176.870 0.004 0.000 1.072 368 L CA 2.208 57.036 54.840 -0.020 0.000 0.744 368 L CB -0.903 41.139 42.059 -0.028 0.000 0.895 368 L HN 0.315 nan 8.230 nan 0.000 0.433 369 A N -1.421 121.403 122.820 0.007 0.000 1.940 369 A HA -0.196 4.116 4.320 -0.013 0.000 0.219 369 A C 2.365 179.955 177.584 0.011 0.000 1.176 369 A CA 2.035 54.083 52.037 0.018 0.000 0.631 369 A CB -0.924 18.088 19.000 0.019 0.000 0.814 369 A HN 0.551 nan 8.150 nan 0.000 0.446 370 S N -0.757 114.943 115.700 0.001 0.000 2.402 370 S HA -0.085 4.377 4.470 -0.013 0.000 0.229 370 S C 1.782 176.383 174.600 0.001 0.000 1.021 370 S CA 1.252 59.452 58.200 0.000 0.000 0.974 370 S CB -0.282 62.914 63.200 -0.006 0.000 0.800 370 S HN 0.504 nan 8.310 nan 0.000 0.484 371 L N 1.746 122.969 121.223 -0.000 0.000 2.072 371 L HA 0.081 4.413 4.340 -0.013 0.000 0.205 371 L C 2.095 178.969 176.870 0.007 0.000 1.079 371 L CA 1.421 56.261 54.840 0.001 0.000 0.752 371 L CB -0.678 41.380 42.059 -0.002 0.000 0.906 371 L HN 0.100 nan 8.230 nan 0.000 0.436 372 V N -0.090 119.832 119.914 0.012 0.000 2.295 372 V HA -0.266 3.846 4.120 -0.013 0.000 0.246 372 V C 2.318 178.422 176.094 0.016 0.000 1.049 372 V CA 1.966 64.275 62.300 0.016 0.000 1.024 372 V CB -0.794 31.041 31.823 0.021 0.000 0.648 372 V HN 0.437 nan 8.190 nan 0.000 0.447 373 D N -0.241 120.169 120.400 0.016 0.000 2.123 373 D HA -0.199 4.433 4.640 -0.013 0.000 0.196 373 D C 2.307 178.616 176.300 0.015 0.000 0.992 373 D CA 1.382 55.392 54.000 0.017 0.000 0.833 373 D CB -0.135 40.674 40.800 0.015 0.000 0.954 373 D HN 0.531 nan 8.370 nan 0.000 0.455 374 Q N -0.390 119.416 119.800 0.010 0.000 2.369 374 Q HA -0.033 4.300 4.340 -0.013 0.000 0.206 374 Q C 1.889 177.894 176.000 0.007 0.000 0.963 374 Q CA 0.873 56.680 55.803 0.007 0.000 0.894 374 Q CB 0.237 28.976 28.738 0.002 0.000 0.965 374 Q HN 0.202 nan 8.270 nan 0.000 0.475 375 T N 0.143 114.703 114.554 0.010 0.000 2.814 375 T HA -0.003 4.339 4.350 -0.013 0.000 0.254 375 T C 1.921 176.632 174.700 0.017 0.000 1.037 375 T CA 0.956 63.063 62.100 0.011 0.000 1.143 375 T CB -0.190 68.686 68.868 0.013 0.000 0.866 375 T HN 0.325 nan 8.240 nan 0.000 0.431 376 A N 1.414 124.249 122.820 0.025 0.000 1.969 376 A HA -0.070 4.242 4.320 -0.013 0.000 0.218 376 A C 2.180 179.788 177.584 0.040 0.000 1.169 376 A CA 1.736 53.796 52.037 0.038 0.000 0.635 376 A CB -0.519 18.505 19.000 0.040 0.000 0.810 376 A HN 0.426 nan 8.150 nan 0.000 0.445 377 E N -0.267 119.950 120.200 0.028 0.000 2.072 377 E HA -0.106 4.236 4.350 -0.013 0.000 0.191 377 E C 2.006 178.618 176.600 0.019 0.000 0.985 377 E CA 1.925 58.340 56.400 0.026 0.000 0.801 377 E CB -0.470 29.241 29.700 0.018 0.000 0.750 377 E HN 0.504 nan 8.360 nan 0.000 0.452 378 T N 0.593 115.153 114.554 0.009 0.000 2.777 378 T HA -0.080 4.263 4.350 -0.013 0.000 0.266 378 T C 1.696 176.385 174.700 -0.018 0.000 1.040 378 T CA 1.059 63.156 62.100 -0.005 0.000 1.141 378 T CB -0.078 68.784 68.868 -0.010 0.000 0.868 378 T HN -0.015 nan 8.240 nan 0.000 0.444 379 K N 1.227 121.619 120.400 -0.013 0.000 2.062 379 K HA 0.061 4.374 4.320 -0.013 0.000 0.205 379 K C 2.439 179.030 176.600 -0.014 0.000 1.051 379 K CA 0.930 57.188 56.287 -0.049 0.000 0.941 379 K CB -0.306 32.189 32.500 -0.008 0.000 0.719 379 K HN 0.227 nan 8.250 nan 0.000 0.440 380 R N 0.954 121.505 120.500 0.086 0.000 2.152 380 R HA -0.154 4.178 4.340 -0.013 0.000 0.232 380 R C 1.804 178.172 176.300 0.114 0.000 1.117 380 R CA 1.767 57.965 56.100 0.163 0.000 0.981 380 R CB -0.183 30.187 30.300 0.116 0.000 0.870 380 R HN 0.136 nan 8.270 nan 0.000 0.451 381 N N 0.141 118.869 118.700 0.046 0.000 2.142 381 N HA -0.182 4.550 4.740 -0.013 0.000 0.186 381 N C 1.868 177.387 175.510 0.014 0.000 1.023 381 N CA 1.416 54.483 53.050 0.029 0.000 0.852 381 N CB -0.127 38.366 38.487 0.009 0.000 0.998 381 N HN 0.139 nan 8.380 nan 0.000 0.424 382 M N -0.463 119.111 119.600 -0.043 0.000 2.159 382 M HA -0.183 4.289 4.480 -0.013 0.000 0.263 382 M C 1.120 177.375 176.300 -0.075 0.000 1.063 382 M CA 1.570 56.809 55.300 -0.102 0.000 1.110 382 M CB -0.742 31.733 32.600 -0.208 0.000 1.374 382 M HN 0.355 nan 8.290 nan 0.000 0.411 383 Y N 0.766 121.073 120.300 0.012 0.000 2.200 383 Y HA -0.205 4.342 4.550 -0.004 0.000 0.290 383 Y C 2.383 178.289 175.900 0.010 0.000 1.137 383 Y CA 1.400 59.507 58.100 0.012 0.000 1.163 383 Y CB -0.099 38.368 38.460 0.013 0.000 0.988 383 Y HN 0.367 nan 8.280 nan 0.000 0.518 384 E N -0.640 119.662 120.200 0.169 0.000 2.077 384 E HA -0.222 4.120 4.350 -0.013 0.000 0.193 384 E C 2.310 178.950 176.600 0.067 0.000 0.989 384 E CA 1.268 57.725 56.400 0.096 0.000 0.800 384 E CB -0.271 29.470 29.700 0.068 0.000 0.746 384 E HN 0.229 nan 8.360 nan 0.000 0.452 385 S N 0.784 116.516 115.700 0.052 0.000 2.383 385 S HA -0.145 4.317 4.470 -0.013 0.000 0.229 385 S C 1.679 176.301 174.600 0.037 0.000 1.030 385 S CA 1.166 59.385 58.200 0.032 0.000 1.002 385 S CB 0.002 63.210 63.200 0.013 0.000 0.829 385 S HN 0.101 nan 8.310 nan 0.000 0.467 386 K N 0.025 120.459 120.400 0.057 0.000 2.444 386 K HA 0.179 4.491 4.320 -0.013 0.000 0.193 386 K C 1.107 177.749 176.600 0.069 0.000 1.024 386 K CA 0.495 56.820 56.287 0.062 0.000 1.077 386 K CB -0.082 32.466 32.500 0.079 0.000 0.833 386 K HN 0.513 nan 8.250 nan 0.000 0.517 387 G N 2.683 111.523 108.800 0.067 0.000 2.176 387 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.252 387 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.252 387 G C 0.143 175.072 174.900 0.050 0.000 1.024 387 G CA 0.514 45.644 45.100 0.050 0.000 0.755 387 G HN 0.412 nan 8.290 nan 0.000 0.507 388 S N -0.493 115.251 115.700 0.073 0.000 2.573 388 S HA 0.505 4.968 4.470 -0.013 0.000 0.277 388 S C 1.511 176.108 174.600 -0.005 0.000 1.346 388 S CA 0.701 58.921 58.200 0.033 0.000 1.034 388 S CB 1.624 64.833 63.200 0.016 0.000 0.879 388 S HN 1.638 nan 8.310 nan 0.000 0.528 389 S N 0.760 116.444 115.700 -0.026 0.000 2.671 389 S HA 0.279 4.741 4.470 -0.013 0.000 0.220 389 S C 1.321 175.891 174.600 -0.050 0.000 0.951 389 S CA -0.094 58.089 58.200 -0.028 0.000 0.932 389 S CB -0.447 62.740 63.200 -0.022 0.000 0.777 389 S HN 1.022 nan 8.310 nan 0.000 0.508 390 A N 1.087 123.854 122.820 -0.087 0.000 2.169 390 A HA 0.307 4.619 4.320 -0.013 0.000 0.212 390 A C 1.821 179.362 177.584 -0.072 0.000 1.153 390 A CA 0.608 52.579 52.037 -0.110 0.000 0.756 390 A CB -0.475 18.392 19.000 -0.221 0.000 0.813 390 A HN 0.497 nan 8.150 nan 0.000 0.471 391 V N -1.006 118.882 119.914 -0.044 0.000 3.510 391 V HA 0.035 4.147 4.120 -0.013 0.000 0.270 391 V C 2.065 178.151 176.094 -0.014 0.000 1.201 391 V CA 1.347 63.638 62.300 -0.014 0.000 1.166 391 V CB -0.634 31.196 31.823 0.011 0.000 0.825 391 V HN 0.540 nan 8.190 nan 0.000 0.484 392 A N -0.854 121.953 122.820 -0.022 0.000 2.431 392 A HA 0.245 4.557 4.320 -0.013 0.000 0.239 392 A C 0.492 178.058 177.584 -0.029 0.000 1.230 392 A CA 0.022 52.047 52.037 -0.020 0.000 0.928 392 A CB 0.138 19.128 19.000 -0.018 0.000 1.006 392 A HN 0.398 nan 8.150 nan 0.000 0.520 393 D N -0.231 120.148 120.400 -0.036 0.000 2.492 393 D HA 0.244 4.876 4.640 -0.013 0.000 0.248 393 D C -0.504 175.768 176.300 -0.047 0.000 1.101 393 D CA -0.336 53.637 54.000 -0.045 0.000 0.840 393 D CB 1.225 41.997 40.800 -0.047 0.000 1.209 393 D HN 0.030 nan 8.370 nan 0.000 0.524 394 D N 1.355 121.719 120.400 -0.060 0.000 2.371 394 D HA -0.089 4.543 4.640 -0.013 0.000 0.221 394 D C 1.293 177.541 176.300 -0.087 0.000 0.986 394 D CA 0.532 54.495 54.000 -0.062 0.000 0.899 394 D CB 0.358 41.117 40.800 -0.069 0.000 0.902 394 D HN 0.385 nan 8.370 nan 0.000 0.530 395 S N -0.919 114.714 115.700 -0.112 0.000 2.540 395 S HA 0.157 4.619 4.470 -0.013 0.000 0.218 395 S C 0.697 175.334 174.600 0.061 0.000 0.977 395 S CA -0.353 57.760 58.200 -0.144 0.000 0.918 395 S CB 0.722 63.746 63.200 -0.293 0.000 0.806 395 S HN -0.015 nan 8.310 nan 0.000 0.496 396 K N 0.359 120.770 120.400 0.019 0.000 2.352 396 K HA 0.635 4.947 4.320 -0.013 0.000 0.240 396 K C -0.340 176.262 176.600 0.004 0.000 1.017 396 K CA -1.106 55.190 56.287 0.015 0.000 0.851 396 K CB 1.166 33.642 32.500 -0.040 0.000 1.261 396 K HN 0.028 nan 8.250 nan 0.000 0.451 397 L N -0.051 121.163 121.223 -0.015 0.000 4.291 397 L HA -0.278 4.055 4.340 -0.013 0.000 0.413 397 L C -0.439 176.454 176.870 0.039 0.000 1.162 397 L CA 0.560 55.404 54.840 0.007 0.000 0.961 397 L CB -1.340 40.721 42.059 0.004 0.000 2.095 397 L HN 0.538 nan 8.230 nan 0.000 0.838 398 R N 0.724 121.254 120.500 0.050 0.000 2.221 398 R HA 0.376 4.709 4.340 -0.013 0.000 0.327 398 R C -2.192 174.132 176.300 0.041 0.000 1.033 398 R CA -1.832 54.303 56.100 0.059 0.000 0.887 398 R CB 0.593 30.954 30.300 0.101 0.000 1.057 398 R HN -0.169 nan 8.270 nan 0.000 0.455 399 P HA -0.076 nan 4.420 nan 0.000 0.262 399 P C -0.635 176.672 177.300 0.012 0.000 1.182 399 P CA 0.235 63.351 63.100 0.026 0.000 0.761 399 P CB 0.547 32.263 31.700 0.027 0.000 0.795 400 V N 6.093 126.006 119.914 -0.002 0.000 2.394 400 V HA 0.379 4.491 4.120 -0.013 0.000 0.282 400 V C 0.431 176.519 176.094 -0.010 0.000 1.031 400 V CA -0.168 62.125 62.300 -0.011 0.000 0.881 400 V CB 0.935 32.740 31.823 -0.030 0.000 0.982 400 V HN 0.338 nan 8.190 nan 0.000 0.451 401 I N 4.908 125.480 120.570 0.003 0.000 2.608 401 I HA 0.715 4.877 4.170 -0.013 0.000 0.295 401 I C -0.655 175.486 176.117 0.039 0.000 1.049 401 I CA -0.378 60.910 61.300 -0.022 0.000 1.063 401 I CB 2.235 40.230 38.000 -0.009 0.000 1.248 401 I HN 0.960 nan 8.210 nan 0.000 0.424 402 H N 1.965 121.004 119.070 -0.050 0.000 3.112 402 H HA 0.675 5.223 4.556 -0.014 0.000 0.347 402 H C -1.000 174.302 175.328 -0.045 0.000 1.188 402 H CA -0.594 55.422 56.048 -0.054 0.000 1.240 402 H CB 0.966 30.681 29.762 -0.078 0.000 1.920 402 H HN 0.480 nan 8.280 nan 0.000 0.535 403 S N 2.909 118.693 115.700 0.139 0.000 3.641 403 S HA 0.308 4.771 4.470 -0.013 0.000 0.180 403 S C 1.312 176.110 174.600 0.329 0.000 0.854 403 S CA -0.042 58.213 58.200 0.092 0.000 1.343 403 S CB 0.501 63.652 63.200 -0.081 0.000 0.685 403 S HN 0.716 nan 8.310 nan 0.000 0.724 404 R N 0.250 120.868 120.500 0.196 0.000 2.125 404 R HA 0.458 4.791 4.340 -0.013 0.000 0.195 404 R C 2.206 178.664 176.300 0.263 0.000 1.138 404 R CA 0.763 57.014 56.100 0.252 0.000 1.123 404 R CB -0.493 29.872 30.300 0.108 0.000 1.049 404 R HN 0.544 nan 8.270 nan 0.000 0.503 405 A N -0.235 122.698 122.820 0.187 0.000 2.044 405 A HA 0.259 4.571 4.320 -0.013 0.000 0.213 405 A C 1.170 178.814 177.584 0.099 0.000 1.169 405 A CA 0.829 52.996 52.037 0.216 0.000 0.724 405 A CB 0.079 19.048 19.000 -0.053 0.000 0.840 405 A HN 0.620 nan 8.150 nan 0.000 0.463 406 G N -1.012 107.819 108.800 0.053 0.000 2.182 406 G HA2 -0.150 3.802 3.960 -0.013 0.000 0.248 406 G HA3 -0.150 3.802 3.960 -0.013 0.000 0.248 406 G C 0.682 175.580 174.900 -0.003 0.000 1.042 406 G CA 0.822 45.943 45.100 0.034 0.000 0.775 406 G HN 1.627 nan 8.290 nan 0.000 0.501 407 V N -4.701 115.190 119.914 -0.039 0.000 3.408 407 V HA 0.647 4.760 4.120 -0.013 0.000 0.263 407 V C 1.825 177.881 176.094 -0.063 0.000 1.503 407 V CA 1.432 63.706 62.300 -0.044 0.000 1.046 407 V CB -0.128 31.664 31.823 -0.052 0.000 0.851 407 V HN 0.897 nan 8.190 nan 0.000 0.435 408 G N 0.864 109.602 108.800 -0.103 0.000 2.726 408 G HA2 0.097 4.049 3.960 -0.013 0.000 0.221 408 G HA3 0.097 4.049 3.960 -0.013 0.000 0.221 408 G C 1.444 176.251 174.900 -0.155 0.000 1.327 408 G CA 0.397 45.426 45.100 -0.118 0.000 0.884 408 G HN 0.305 nan 8.290 nan 0.000 0.581 409 R N 0.035 120.337 120.500 -0.329 0.000 2.152 409 R HA -0.011 4.321 4.340 -0.013 0.000 0.232 409 R C 2.709 178.826 176.300 -0.304 0.000 1.117 409 R CA 1.582 57.312 56.100 -0.617 0.000 0.981 409 R CB -0.415 29.174 30.300 -1.186 0.000 0.870 409 R HN 0.294 nan 8.270 nan 0.000 0.451 410 T N 0.639 115.091 114.554 -0.171 0.000 2.777 410 T HA -0.080 4.262 4.350 -0.013 0.000 0.266 410 T C 1.926 176.622 174.700 -0.006 0.000 1.040 410 T CA 1.295 63.358 62.100 -0.061 0.000 1.141 410 T CB -0.139 68.712 68.868 -0.029 0.000 0.868 410 T HN 0.368 nan 8.240 nan 0.000 0.444 411 A N 1.274 124.089 122.820 -0.010 0.000 1.858 411 A HA -0.174 4.138 4.320 -0.013 0.000 0.216 411 A C 2.272 179.890 177.584 0.057 0.000 1.190 411 A CA 1.892 53.943 52.037 0.022 0.000 0.617 411 A CB -0.851 18.157 19.000 0.013 0.000 0.827 411 A HN 0.536 nan 8.150 nan 0.000 0.443 412 Q N -0.934 118.919 119.800 0.088 0.000 2.112 412 Q HA -0.222 4.110 4.340 -0.013 0.000 0.206 412 Q C 2.009 178.108 176.000 0.166 0.000 0.987 412 Q CA 1.917 57.813 55.803 0.156 0.000 0.858 412 Q CB -0.260 28.647 28.738 0.283 0.000 0.905 412 Q HN 0.576 nan 8.270 nan 0.000 0.420 413 L N 0.425 121.764 121.223 0.193 0.000 2.027 413 L HA -0.129 4.204 4.340 -0.013 0.000 0.206 413 L C 2.014 178.939 176.870 0.092 0.000 1.074 413 L CA 1.595 56.532 54.840 0.161 0.000 0.745 413 L CB -0.431 41.734 42.059 0.177 0.000 0.898 413 L HN 0.305 nan 8.230 nan 0.000 0.433 414 I N -0.220 120.393 120.570 0.072 0.000 2.226 414 I HA -0.223 3.940 4.170 -0.013 0.000 0.245 414 I C 2.481 178.628 176.117 0.050 0.000 1.100 414 I CA 1.323 62.655 61.300 0.052 0.000 1.374 414 I CB -1.180 36.846 38.000 0.043 0.000 1.057 414 I HN 0.448 nan 8.210 nan 0.000 0.413 415 G N 0.452 109.285 108.800 0.055 0.000 2.432 415 G HA2 -0.212 3.741 3.960 -0.013 0.000 0.219 415 G HA3 -0.212 3.741 3.960 -0.013 0.000 0.219 415 G C 1.826 176.754 174.900 0.046 0.000 1.135 415 G CA 0.836 45.966 45.100 0.050 0.000 0.767 415 G HN 0.502 nan 8.290 nan 0.000 0.550 416 A N 0.385 123.236 122.820 0.051 0.000 1.929 416 A HA 0.198 4.510 4.320 -0.013 0.000 0.216 416 A C 2.419 180.023 177.584 0.032 0.000 1.176 416 A CA 1.382 53.443 52.037 0.039 0.000 0.628 416 A CB -0.269 18.755 19.000 0.041 0.000 0.816 416 A HN 0.361 nan 8.150 nan 0.000 0.444 417 M N -1.230 118.392 119.600 0.037 0.000 2.117 417 M HA -0.171 4.301 4.480 -0.013 0.000 0.262 417 M C 2.446 178.763 176.300 0.028 0.000 1.065 417 M CA 1.387 56.706 55.300 0.031 0.000 1.114 417 M CB -0.626 31.995 32.600 0.034 0.000 1.361 417 M HN 0.649 nan 8.290 nan 0.000 0.408 418 C N 1.020 120.339 119.300 0.031 0.000 2.413 418 C HA -0.185 4.268 4.460 -0.013 0.000 0.276 418 C C 2.702 177.708 174.990 0.026 0.000 1.236 418 C CA 1.161 60.196 59.018 0.029 0.000 1.735 418 C CB -0.657 27.102 27.740 0.032 0.000 2.031 418 C HN 0.537 nan 8.230 nan 0.000 0.474 419 M N 0.262 119.877 119.600 0.026 0.000 2.476 419 M HA -0.040 4.432 4.480 -0.013 0.000 0.262 419 M C 1.531 177.841 176.300 0.017 0.000 1.079 419 M CA 1.058 56.371 55.300 0.022 0.000 1.104 419 M CB -0.627 31.986 32.600 0.023 0.000 1.409 419 M HN 0.418 nan 8.290 nan 0.000 0.467 420 N N 0.770 119.480 118.700 0.017 0.000 2.521 420 N HA -0.057 4.676 4.740 -0.013 0.000 0.188 420 N C -0.171 175.347 175.510 0.013 0.000 1.146 420 N CA 0.429 53.487 53.050 0.013 0.000 0.893 420 N CB 0.156 38.651 38.487 0.013 0.000 0.975 420 N HN 0.124 nan 8.380 nan 0.000 0.451 421 D N -1.139 119.270 120.400 0.016 0.000 2.210 421 D HA 0.086 4.718 4.640 -0.013 0.000 0.249 421 D C 0.619 176.928 176.300 0.014 0.000 1.078 421 D CA -0.099 53.910 54.000 0.015 0.000 0.875 421 D CB 1.324 42.134 40.800 0.018 0.000 1.175 421 D HN 0.208 nan 8.370 nan 0.000 0.440 422 S N 3.119 118.826 115.700 0.012 0.000 2.603 422 S HA 0.043 4.505 4.470 -0.013 0.000 0.220 422 S C 1.278 175.885 174.600 0.011 0.000 0.967 422 S CA 0.083 58.290 58.200 0.011 0.000 0.920 422 S CB 0.122 63.328 63.200 0.009 0.000 0.773 422 S HN 0.469 nan 8.310 nan 0.000 0.529 423 R N 1.168 121.675 120.500 0.012 0.000 2.265 423 R HA 0.264 4.597 4.340 -0.013 0.000 0.194 423 R C 0.026 176.333 176.300 0.012 0.000 0.931 423 R CA 0.157 56.264 56.100 0.011 0.000 1.032 423 R CB -0.067 30.239 30.300 0.011 0.000 0.980 423 R HN 0.321 nan 8.270 nan 0.000 0.497 424 N N 1.781 120.490 118.700 0.015 0.000 2.994 424 N HA 0.020 4.753 4.740 -0.013 0.000 0.306 424 N C -0.692 174.829 175.510 0.018 0.000 1.348 424 N CA 0.092 53.152 53.050 0.017 0.000 1.109 424 N CB 0.918 39.416 38.487 0.019 0.000 1.415 424 N HN 0.114 nan 8.380 nan 0.000 0.529 425 S N 0.201 115.910 115.700 0.016 0.000 2.523 425 S HA 0.215 4.677 4.470 -0.013 0.000 0.275 425 S C 0.803 175.414 174.600 0.018 0.000 1.281 425 S CA -0.345 57.865 58.200 0.018 0.000 1.050 425 S CB 2.055 65.264 63.200 0.015 0.000 0.937 425 S HN 0.240 nan 8.310 nan 0.000 0.492 426 Q N -1.374 118.440 119.800 0.022 0.000 2.402 426 Q HA -0.175 4.157 4.340 -0.013 0.000 0.156 426 Q C -0.284 175.728 176.000 0.020 0.000 0.563 426 Q CA 0.805 56.620 55.803 0.020 0.000 1.312 426 Q CB -1.689 27.058 28.738 0.014 0.000 1.149 426 Q HN 0.834 nan 8.270 nan 0.000 1.029 427 L N 2.851 124.087 121.223 0.021 0.000 2.500 427 L HA 0.244 4.576 4.340 -0.013 0.000 0.272 427 L C 0.794 177.680 176.870 0.027 0.000 1.149 427 L CA 0.689 55.542 54.840 0.021 0.000 0.897 427 L CB 0.695 42.767 42.059 0.022 0.000 1.178 427 L HN 0.271 nan 8.230 nan 0.000 0.473 428 S N 3.365 119.078 115.700 0.022 0.000 2.655 428 S HA 0.283 4.745 4.470 -0.013 0.000 0.265 428 S C 1.221 175.840 174.600 0.031 0.000 1.240 428 S CA -0.450 57.765 58.200 0.026 0.000 0.986 428 S CB 1.237 64.444 63.200 0.011 0.000 0.985 428 S HN 0.428 nan 8.310 nan 0.000 0.562 429 V N 0.982 120.919 119.914 0.038 0.000 2.427 429 V HA -0.125 3.988 4.120 -0.013 0.000 0.248 429 V C 2.760 178.872 176.094 0.029 0.000 1.051 429 V CA 2.204 64.529 62.300 0.041 0.000 1.048 429 V CB -1.197 30.659 31.823 0.054 0.000 0.666 429 V HN 1.023 nan 8.190 nan 0.000 0.456 430 E N 0.049 120.261 120.200 0.020 0.000 2.085 430 E HA -0.268 4.074 4.350 -0.013 0.000 0.194 430 E C 1.868 178.478 176.600 0.017 0.000 0.994 430 E CA 1.645 58.054 56.400 0.015 0.000 0.801 430 E CB -0.049 29.655 29.700 0.007 0.000 0.743 430 E HN 0.621 nan 8.360 nan 0.000 0.453 431 D N 0.058 120.468 120.400 0.017 0.000 2.097 431 D HA -0.167 4.466 4.640 -0.013 0.000 0.197 431 D C 2.092 178.405 176.300 0.021 0.000 0.984 431 D CA 1.028 55.038 54.000 0.017 0.000 0.826 431 D CB -0.201 40.609 40.800 0.016 0.000 0.973 431 D HN 0.296 nan 8.370 nan 0.000 0.460 432 M N 0.451 120.066 119.600 0.026 0.000 2.082 432 M HA -0.183 4.289 4.480 -0.013 0.000 0.258 432 M C 2.436 178.754 176.300 0.029 0.000 1.071 432 M CA 1.311 56.628 55.300 0.029 0.000 1.103 432 M CB -0.215 32.405 32.600 0.034 0.000 1.307 432 M HN -0.105 nan 8.290 nan 0.000 0.409 433 V N -0.888 119.043 119.914 0.029 0.000 2.295 433 V HA -0.241 3.872 4.120 -0.013 0.000 0.246 433 V C 2.326 178.435 176.094 0.027 0.000 1.049 433 V CA 2.031 64.348 62.300 0.028 0.000 1.024 433 V CB -0.861 30.978 31.823 0.027 0.000 0.648 433 V HN 0.429 nan 8.190 nan 0.000 0.447 434 S N -0.510 115.204 115.700 0.023 0.000 2.359 434 S HA -0.301 4.162 4.470 -0.013 0.000 0.223 434 S C 2.039 176.653 174.600 0.024 0.000 1.039 434 S CA 1.874 60.087 58.200 0.022 0.000 1.042 434 S CB -0.384 62.826 63.200 0.017 0.000 0.915 434 S HN 0.670 nan 8.310 nan 0.000 0.439 435 Q N 0.057 119.871 119.800 0.023 0.000 2.181 435 Q HA -0.064 4.268 4.340 -0.013 0.000 0.205 435 Q C 2.209 178.228 176.000 0.031 0.000 0.980 435 Q CA 1.150 56.968 55.803 0.025 0.000 0.862 435 Q CB -0.271 28.481 28.738 0.024 0.000 0.905 435 Q HN 0.556 nan 8.270 nan 0.000 0.429 436 M N -0.182 119.438 119.600 0.033 0.000 2.132 436 M HA -0.137 4.335 4.480 -0.013 0.000 0.263 436 M C 2.088 178.414 176.300 0.043 0.000 1.065 436 M CA 1.444 56.766 55.300 0.037 0.000 1.122 436 M CB -0.092 32.529 32.600 0.034 0.000 1.365 436 M HN 0.112 nan 8.290 nan 0.000 0.411 437 R N -0.501 120.024 120.500 0.042 0.000 2.090 437 R HA -0.049 4.284 4.340 -0.013 0.000 0.228 437 R C 1.930 178.269 176.300 0.065 0.000 1.110 437 R CA 1.080 57.212 56.100 0.054 0.000 0.973 437 R CB -0.362 29.965 30.300 0.045 0.000 0.869 437 R HN 0.238 nan 8.270 nan 0.000 0.440 438 V N 1.065 121.006 119.914 0.044 0.000 3.217 438 V HA -0.118 3.995 4.120 -0.013 0.000 0.264 438 V C 1.559 177.668 176.094 0.025 0.000 1.135 438 V CA 1.386 63.703 62.300 0.029 0.000 1.142 438 V CB -0.291 31.541 31.823 0.014 0.000 0.754 438 V HN 0.345 nan 8.190 nan 0.000 0.484 439 Q N -0.825 119.000 119.800 0.042 0.000 2.247 439 Q HA 0.236 4.568 4.340 -0.013 0.000 0.211 439 Q C 1.906 177.945 176.000 0.066 0.000 0.861 439 Q CA 0.043 55.874 55.803 0.047 0.000 0.949 439 Q CB 0.803 29.572 28.738 0.051 0.000 1.115 439 Q HN 0.608 nan 8.270 nan 0.000 0.507 440 R N 0.405 120.957 120.500 0.086 0.000 4.528 440 R HA 0.064 4.396 4.340 -0.013 0.000 0.121 440 R C -1.012 175.406 176.300 0.197 0.000 0.727 440 R CA 0.990 57.157 56.100 0.111 0.000 0.977 440 R CB 0.776 31.119 30.300 0.071 0.000 1.506 440 R HN 0.258 nan 8.270 nan 0.000 0.428 441 N N -2.081 116.714 118.700 0.159 0.000 3.452 441 N HA 0.119 4.851 4.740 -0.013 0.000 0.231 441 N C -0.273 175.294 175.510 0.095 0.000 1.264 441 N CA -0.218 52.944 53.050 0.187 0.000 0.928 441 N CB 0.747 39.267 38.487 0.055 0.000 1.547 441 N HN 0.159 nan 8.380 nan 0.000 0.509 442 G N 0.052 108.909 108.800 0.095 0.000 3.079 442 G HA2 0.037 3.989 3.960 -0.013 0.000 0.205 442 G HA3 0.037 3.989 3.960 -0.013 0.000 0.205 442 G C 0.203 175.111 174.900 0.013 0.000 1.203 442 G CA 0.338 45.469 45.100 0.052 0.000 0.929 442 G HN 0.602 nan 8.290 nan 0.000 0.498 443 I N -0.196 120.373 120.570 -0.001 0.000 4.035 443 I HA 0.193 4.355 4.170 -0.013 0.000 0.321 443 I C 0.883 176.988 176.117 -0.021 0.000 1.289 443 I CA -0.079 61.205 61.300 -0.026 0.000 1.236 443 I CB -0.426 37.542 38.000 -0.055 0.000 1.076 443 I HN 0.122 nan 8.210 nan 0.000 0.418 444 M N 1.871 121.469 119.600 -0.003 0.000 2.243 444 M HA -0.058 4.414 4.480 -0.013 0.000 0.365 444 M C 0.812 177.112 176.300 0.001 0.000 1.327 444 M CA 0.732 56.033 55.300 0.001 0.000 0.918 444 M CB -0.507 32.104 32.600 0.018 0.000 1.894 444 M HN 0.005 nan 8.290 nan 0.000 0.473 445 V N 2.911 122.823 119.914 -0.003 0.000 6.177 445 V HA -0.263 3.849 4.120 -0.013 0.000 0.277 445 V C 1.418 177.509 176.094 -0.006 0.000 0.580 445 V CA 1.126 63.430 62.300 0.006 0.000 0.697 445 V CB -1.940 29.896 31.823 0.021 0.000 0.575 445 V HN 1.040 nan 8.190 nan 0.000 0.569 446 Q N 1.720 121.503 119.800 -0.027 0.000 1.942 446 Q HA -0.147 4.185 4.340 -0.013 0.000 0.203 446 Q C 1.393 177.378 176.000 -0.025 0.000 0.987 446 Q CA 1.508 57.286 55.803 -0.040 0.000 0.844 446 Q CB 0.245 28.938 28.738 -0.074 0.000 0.911 446 Q HN 0.747 nan 8.270 nan 0.000 0.423 447 K N 1.286 121.675 120.400 -0.019 0.000 2.180 447 K HA 0.010 4.322 4.320 -0.013 0.000 0.251 447 K C 0.729 177.337 176.600 0.014 0.000 1.014 447 K CA 0.062 56.348 56.287 -0.002 0.000 0.913 447 K CB 0.317 32.822 32.500 0.009 0.000 1.008 447 K HN 0.236 nan 8.250 nan 0.000 0.490 448 D N 1.247 121.658 120.400 0.017 0.000 2.240 448 D HA -0.060 4.572 4.640 -0.013 0.000 0.206 448 D C 1.218 177.539 176.300 0.034 0.000 0.963 448 D CA 0.874 54.887 54.000 0.023 0.000 0.863 448 D CB 0.160 40.971 40.800 0.018 0.000 0.973 448 D HN 0.463 nan 8.370 nan 0.000 0.501 449 E N 0.729 120.952 120.200 0.039 0.000 2.333 449 E HA -0.127 4.216 4.350 -0.013 0.000 0.198 449 E C 1.821 178.461 176.600 0.068 0.000 1.007 449 E CA 0.738 57.167 56.400 0.049 0.000 0.845 449 E CB -0.075 29.658 29.700 0.054 0.000 0.766 449 E HN 0.414 nan 8.360 nan 0.000 0.507 450 Q N -0.548 119.296 119.800 0.074 0.000 2.259 450 Q HA 0.044 4.377 4.340 -0.013 0.000 0.201 450 Q C 1.977 178.021 176.000 0.074 0.000 0.938 450 Q CA 0.329 56.191 55.803 0.099 0.000 0.872 450 Q CB -0.021 28.777 28.738 0.099 0.000 0.971 450 Q HN 0.212 nan 8.270 nan 0.000 0.494 451 L N 1.591 122.846 121.223 0.054 0.000 2.046 451 L HA -0.166 4.166 4.340 -0.013 0.000 0.208 451 L C 1.280 178.178 176.870 0.047 0.000 1.077 451 L CA 1.930 56.798 54.840 0.047 0.000 0.747 451 L CB -0.399 41.683 42.059 0.037 0.000 0.896 451 L HN 0.056 nan 8.230 nan 0.000 0.432 452 D N -0.738 119.688 120.400 0.043 0.000 2.149 452 D HA -0.174 4.458 4.640 -0.013 0.000 0.198 452 D C 2.324 178.642 176.300 0.031 0.000 0.990 452 D CA 1.588 55.611 54.000 0.037 0.000 0.839 452 D CB -0.261 40.557 40.800 0.031 0.000 0.948 452 D HN 0.274 nan 8.370 nan 0.000 0.460 453 V N 0.618 120.553 119.914 0.035 0.000 2.490 453 V HA -0.189 3.923 4.120 -0.013 0.000 0.250 453 V C 2.457 178.566 176.094 0.025 0.000 1.061 453 V CA 1.053 63.367 62.300 0.024 0.000 1.064 453 V CB -0.332 31.512 31.823 0.035 0.000 0.670 453 V HN 0.239 nan 8.190 nan 0.000 0.461 454 L N -0.982 120.266 121.223 0.041 0.000 2.179 454 L HA -0.061 4.271 4.340 -0.013 0.000 0.208 454 L C 2.283 179.180 176.870 0.044 0.000 1.096 454 L CA 1.299 56.165 54.840 0.043 0.000 0.779 454 L CB -0.331 41.758 42.059 0.051 0.000 0.922 454 L HN 0.260 nan 8.230 nan 0.000 0.443 455 I N 0.003 120.603 120.570 0.050 0.000 2.252 455 I HA -0.288 3.874 4.170 -0.013 0.000 0.245 455 I C 2.663 178.798 176.117 0.029 0.000 1.102 455 I CA 1.252 62.596 61.300 0.072 0.000 1.385 455 I CB -0.247 37.803 38.000 0.083 0.000 1.064 455 I HN 0.247 nan 8.210 nan 0.000 0.414 456 K N 1.449 121.847 120.400 -0.003 0.000 2.097 456 K HA -0.137 4.176 4.320 -0.013 0.000 0.205 456 K C 2.149 178.708 176.600 -0.069 0.000 1.050 456 K CA 1.176 57.433 56.287 -0.050 0.000 0.938 456 K CB 0.041 32.519 32.500 -0.037 0.000 0.718 456 K HN 0.275 nan 8.250 nan 0.000 0.442 457 L N 0.360 121.563 121.223 -0.034 0.000 2.109 457 L HA -0.074 4.258 4.340 -0.013 0.000 0.207 457 L C 2.530 179.380 176.870 -0.033 0.000 1.086 457 L CA 1.027 55.848 54.840 -0.032 0.000 0.760 457 L CB -0.365 41.688 42.059 -0.009 0.000 0.910 457 L HN 0.252 nan 8.230 nan 0.000 0.437 458 A N -0.519 122.297 122.820 -0.007 0.000 2.014 458 A HA -0.208 4.104 4.320 -0.013 0.000 0.218 458 A C 2.218 179.781 177.584 -0.035 0.000 1.163 458 A CA 1.393 53.451 52.037 0.035 0.000 0.652 458 A CB -0.346 18.721 19.000 0.112 0.000 0.808 458 A HN 0.465 nan 8.150 nan 0.000 0.449 459 E N -0.405 119.652 120.200 -0.238 0.000 2.216 459 E HA -0.042 4.300 4.350 -0.013 0.000 0.192 459 E C 1.843 178.187 176.600 -0.426 0.000 0.988 459 E CA 0.766 56.718 56.400 -0.746 0.000 0.834 459 E CB -0.270 28.976 29.700 -0.756 0.000 0.772 459 E HN 0.503 nan 8.360 nan 0.000 0.479 460 G N 0.238 108.910 108.800 -0.212 0.000 2.494 460 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.216 460 G HA3 -0.178 3.775 3.960 -0.013 0.000 0.216 460 G C 1.232 176.084 174.900 -0.080 0.000 1.140 460 G CA 0.108 45.129 45.100 -0.131 0.000 0.801 460 G HN 0.236 nan 8.290 nan 0.000 0.536 461 Q N -0.138 119.629 119.800 -0.054 0.000 2.280 461 Q HA 0.276 4.609 4.340 -0.013 0.000 0.201 461 Q C 1.311 177.322 176.000 0.019 0.000 0.890 461 Q CA 0.122 55.919 55.803 -0.012 0.000 0.947 461 Q CB 0.701 29.442 28.738 0.005 0.000 1.081 461 Q HN 0.370 nan 8.270 nan 0.000 0.502 462 G N 2.842 111.655 108.800 0.021 0.000 2.305 462 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.287 462 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.287 462 G C -0.123 174.882 174.900 0.175 0.000 1.036 462 G CA 0.488 45.663 45.100 0.125 0.000 0.887 462 G HN 0.336 nan 8.290 nan 0.000 0.505 463 R N 0.769 121.384 120.500 0.192 0.000 2.312 463 R HA 0.515 4.848 4.340 -0.013 0.000 0.311 463 R C -1.965 174.453 176.300 0.198 0.000 1.004 463 R CA -1.854 54.337 56.100 0.152 0.000 0.902 463 R CB 1.426 31.790 30.300 0.105 0.000 1.073 463 R HN 0.148 nan 8.270 nan 0.000 0.457 464 P HA 0.005 nan 4.420 nan 0.000 0.272 464 P C 0.095 177.397 177.300 0.003 0.000 1.223 464 P CA -0.045 63.049 63.100 -0.010 0.000 0.784 464 P CB 0.981 32.666 31.700 -0.026 0.000 0.923 465 L N 0.632 121.814 121.223 -0.068 0.000 2.200 465 L HA 0.158 4.490 4.340 -0.013 0.000 0.200 465 L C 1.248 178.104 176.870 -0.024 0.000 1.072 465 L CA 0.614 55.442 54.840 -0.020 0.000 0.787 465 L CB -0.325 41.709 42.059 -0.042 0.000 0.957 465 L HN 0.260 nan 8.230 nan 0.000 0.459 466 L N -0.384 120.808 121.223 -0.052 0.000 2.358 466 L HA 0.342 4.675 4.340 -0.013 0.000 0.268 466 L C -0.294 176.558 176.870 -0.030 0.000 1.032 466 L CA -0.745 54.074 54.840 -0.036 0.000 0.805 466 L CB 0.845 42.878 42.059 -0.044 0.000 1.253 466 L HN 0.085 nan 8.230 nan 0.000 0.452 467 N N -0.618 118.070 118.700 -0.020 0.000 2.643 467 N HA 0.467 5.199 4.740 -0.013 0.000 0.305 467 N C -0.330 175.170 175.510 -0.017 0.000 1.283 467 N CA -0.431 52.610 53.050 -0.015 0.000 0.946 467 N CB 1.198 39.680 38.487 -0.008 0.000 1.149 467 N HN 0.680 nan 8.380 nan 0.000 0.600 468 S N 0.000 115.692 115.700 -0.013 0.000 2.498 468 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 468 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 468 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517