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 1xxv_1_B DATA FIRST_RESID 187 DATA SEQUENCE SPYGPEARAE LSSRLTTLRN TLAPATNDPR YLQACGGEKL NRFRDIQCRR DATA SEQUENCE QTAVRADLNA NYIQVGNTRT IACQYPLQSQ LESHFRMLAE NRTPVLAVLA DATA SEQUENCE SSSEIANQRF GMPDYFRQSG TYGSITVESK MTQQVGLGDG IMADMYTLTI DATA SEQUENCE REAGQKTISV PVVHVGNWPD QTAVSSEVTK ALASLVDQTA ETKRNMYESK DATA SEQUENCE GSSAVADDSK LRPVIHCRAG VGRTAQLIGA MCMNDSRNSQ LSVEDMVSQM DATA SEQUENCE RVQRNGIMVQ KDEQLDVLIK LAEGQGRPLL NS 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 187 S HA 0.000 nan 4.470 nan 0.000 0.327 187 S C 0.000 174.580 174.600 -0.033 0.000 1.055 187 S CA 0.000 58.217 58.200 0.028 0.000 1.107 187 S CB 0.000 63.248 63.200 0.079 0.000 0.593 188 P HA 0.067 nan 4.420 nan 0.000 0.228 188 P C -0.254 176.666 177.300 -0.634 0.000 1.151 188 P CA 1.078 63.937 63.100 -0.402 0.000 0.770 188 P CB -0.100 31.279 31.700 -0.535 0.000 0.786 189 Y N -2.175 118.127 120.300 0.003 0.000 2.706 189 Y HA 0.432 4.982 4.550 0.000 0.000 0.255 189 Y C 1.481 177.383 175.900 0.003 0.000 1.163 189 Y CA -0.802 57.300 58.100 0.004 0.000 1.174 189 Y CB -0.078 38.384 38.460 0.004 0.000 1.200 189 Y HN -0.191 nan 8.280 nan 0.000 0.544 190 G N 0.886 109.734 108.800 0.080 0.000 2.580 190 G HA2 0.242 4.202 3.960 0.000 0.000 0.278 190 G HA3 0.242 4.202 3.960 0.000 0.000 0.278 190 G C -1.711 173.211 174.900 0.037 0.000 1.212 190 G CA -1.311 43.824 45.100 0.058 0.000 0.939 190 G HN -0.060 nan 8.290 nan 0.000 0.513 191 P HA -0.159 nan 4.420 nan 0.000 0.216 191 P C 1.850 179.157 177.300 0.011 0.000 1.153 191 P CA 1.659 64.771 63.100 0.021 0.000 0.858 191 P CB 0.203 31.914 31.700 0.017 0.000 0.789 192 E N 0.024 120.227 120.200 0.005 0.000 2.077 192 E HA -0.184 4.166 4.350 0.000 0.000 0.193 192 E C 2.008 178.602 176.600 -0.010 0.000 0.989 192 E CA 1.825 58.224 56.400 -0.003 0.000 0.800 192 E CB -1.463 28.233 29.700 -0.006 0.000 0.746 192 E HN 0.188 nan 8.360 nan 0.000 0.452 193 A N 1.886 124.695 122.820 -0.018 0.000 1.873 193 A HA -0.122 4.198 4.320 0.000 0.000 0.215 193 A C 2.357 179.932 177.584 -0.016 0.000 1.186 193 A CA 1.491 53.507 52.037 -0.035 0.000 0.616 193 A CB -0.506 18.449 19.000 -0.076 0.000 0.823 193 A HN 0.182 nan 8.150 nan 0.000 0.442 194 R N -0.314 120.188 120.500 0.004 0.000 2.105 194 R HA -0.081 4.259 4.340 0.000 0.000 0.239 194 R C 2.357 178.664 176.300 0.012 0.000 1.135 194 R CA 1.222 57.333 56.100 0.018 0.000 0.967 194 R CB -0.447 29.873 30.300 0.032 0.000 0.861 194 R HN 0.513 nan 8.270 nan 0.000 0.442 195 A N 0.894 123.718 122.820 0.007 0.000 1.929 195 A HA -0.176 4.144 4.320 0.000 0.000 0.216 195 A C 2.044 179.629 177.584 0.002 0.000 1.176 195 A CA 1.401 53.441 52.037 0.005 0.000 0.628 195 A CB -0.246 18.757 19.000 0.004 0.000 0.816 195 A HN 0.227 nan 8.150 nan 0.000 0.444 196 E N 0.019 120.217 120.200 -0.003 0.000 2.047 196 E HA -0.166 4.184 4.350 0.000 0.000 0.191 196 E C 1.808 178.406 176.600 -0.004 0.000 0.987 196 E CA 1.351 57.747 56.400 -0.006 0.000 0.799 196 E CB -0.492 29.200 29.700 -0.014 0.000 0.752 196 E HN 0.382 nan 8.360 nan 0.000 0.449 197 L N 0.358 121.579 121.223 -0.004 0.000 2.012 197 L HA -0.164 4.176 4.340 0.000 0.000 0.210 197 L C 2.219 179.093 176.870 0.006 0.000 1.073 197 L CA 2.331 57.172 54.840 0.001 0.000 0.748 197 L CB -0.955 41.107 42.059 0.005 0.000 0.891 197 L HN 0.080 nan 8.230 nan 0.000 0.431 198 S N -1.080 114.625 115.700 0.008 0.000 2.382 198 S HA -0.214 4.257 4.470 0.000 0.000 0.228 198 S C 2.102 176.706 174.600 0.007 0.000 1.027 198 S CA 1.360 59.565 58.200 0.010 0.000 0.991 198 S CB -0.561 62.645 63.200 0.010 0.000 0.823 198 S HN 0.678 nan 8.310 nan 0.000 0.469 199 S N 1.533 117.236 115.700 0.005 0.000 2.359 199 S HA -0.149 4.321 4.470 0.000 0.000 0.224 199 S C 1.995 176.597 174.600 0.004 0.000 1.035 199 S CA 1.164 59.366 58.200 0.003 0.000 1.018 199 S CB -0.195 63.006 63.200 0.001 0.000 0.876 199 S HN 0.467 nan 8.310 nan 0.000 0.448 200 R N 0.314 120.816 120.500 0.003 0.000 2.081 200 R HA 0.040 4.380 4.340 0.000 0.000 0.235 200 R C 2.452 178.756 176.300 0.007 0.000 1.131 200 R CA 1.560 57.662 56.100 0.004 0.000 0.960 200 R CB -0.572 29.730 30.300 0.002 0.000 0.856 200 R HN 0.417 nan 8.270 nan 0.000 0.436 201 L N 0.028 121.256 121.223 0.009 0.000 2.046 201 L HA -0.166 4.174 4.340 0.000 0.000 0.208 201 L C 2.366 179.242 176.870 0.011 0.000 1.077 201 L CA 1.407 56.254 54.840 0.011 0.000 0.747 201 L CB -0.781 41.286 42.059 0.013 0.000 0.896 201 L HN 0.229 nan 8.230 nan 0.000 0.432 202 T N -1.052 113.507 114.554 0.008 0.000 2.684 202 T HA -0.198 4.153 4.350 0.000 0.000 0.267 202 T C 1.907 176.611 174.700 0.008 0.000 1.036 202 T CA 2.014 64.118 62.100 0.007 0.000 1.148 202 T CB -0.371 68.500 68.868 0.005 0.000 0.863 202 T HN 0.355 nan 8.240 nan 0.000 0.436 203 T N 2.272 116.831 114.554 0.008 0.000 2.720 203 T HA -0.073 4.277 4.350 0.000 0.000 0.268 203 T C 1.890 176.597 174.700 0.012 0.000 1.037 203 T CA 0.958 63.063 62.100 0.009 0.000 1.144 203 T CB -0.502 68.371 68.868 0.007 0.000 0.864 203 T HN 0.093 nan 8.240 nan 0.000 0.444 204 L N 1.388 122.620 121.223 0.014 0.000 1.994 204 L HA 0.009 4.349 4.340 0.000 0.000 0.208 204 L C 2.587 179.472 176.870 0.025 0.000 1.071 204 L CA 1.775 56.627 54.840 0.019 0.000 0.745 204 L CB -0.571 41.499 42.059 0.018 0.000 0.892 204 L HN 0.092 nan 8.230 nan 0.000 0.431 205 R N -0.683 119.830 120.500 0.021 0.000 2.117 205 R HA -0.201 4.139 4.340 0.000 0.000 0.243 205 R C 1.851 178.164 176.300 0.022 0.000 1.143 205 R CA 1.823 57.936 56.100 0.022 0.000 0.968 205 R CB -0.289 30.018 30.300 0.010 0.000 0.863 205 R HN 0.492 nan 8.270 nan 0.000 0.444 206 N N -0.341 118.370 118.700 0.017 0.000 2.216 206 N HA -0.085 4.656 4.740 0.000 0.000 0.183 206 N C 1.542 177.068 175.510 0.026 0.000 1.017 206 N CA 1.779 54.838 53.050 0.016 0.000 0.861 206 N CB -0.495 37.999 38.487 0.011 0.000 0.986 206 N HN 0.216 nan 8.380 nan 0.000 0.428 207 T N 1.547 116.119 114.554 0.029 0.000 2.821 207 T HA 0.067 4.418 4.350 0.000 0.000 0.267 207 T C 1.783 176.518 174.700 0.059 0.000 1.046 207 T CA 0.592 62.713 62.100 0.035 0.000 1.139 207 T CB -0.076 68.808 68.868 0.026 0.000 0.871 207 T HN 0.158 nan 8.240 nan 0.000 0.454 208 L N 0.969 122.237 121.223 0.075 0.000 2.599 208 L HA 0.309 4.650 4.340 0.000 0.000 0.230 208 L C 1.224 178.199 176.870 0.175 0.000 1.141 208 L CA -0.634 54.290 54.840 0.141 0.000 0.877 208 L CB -0.654 41.490 42.059 0.142 0.000 1.009 208 L HN 0.110 nan 8.230 nan 0.000 0.447 209 A N 2.232 125.105 122.820 0.088 0.000 2.548 209 A HA 0.200 4.521 4.320 0.000 0.000 0.247 209 A C -1.936 175.686 177.584 0.063 0.000 1.067 209 A CA -0.794 51.266 52.037 0.038 0.000 0.757 209 A CB -0.592 18.419 19.000 0.018 0.000 0.996 209 A HN 0.022 nan 8.150 nan 0.000 0.504 210 P HA 0.304 nan 4.420 nan 0.000 0.270 210 P C -0.265 177.037 177.300 0.005 0.000 1.242 210 P CA 0.275 63.331 63.100 -0.074 0.000 0.768 210 P CB 0.860 32.306 31.700 -0.423 0.000 0.820 211 A N 3.950 126.817 122.820 0.077 0.000 2.293 211 A HA 0.434 4.754 4.320 0.000 0.000 0.302 211 A C 0.412 178.021 177.584 0.042 0.000 1.119 211 A CA -0.391 51.676 52.037 0.049 0.000 0.823 211 A CB -0.151 18.883 19.000 0.057 0.000 1.097 211 A HN 0.505 nan 8.150 nan 0.000 0.491 212 T N 2.486 117.054 114.554 0.023 0.000 2.800 212 T HA 0.073 4.423 4.350 0.000 0.000 0.283 212 T C 0.742 175.459 174.700 0.030 0.000 0.999 212 T CA 1.563 63.674 62.100 0.019 0.000 1.176 212 T CB -0.567 68.308 68.868 0.011 0.000 0.973 212 T HN 0.966 nan 8.240 nan 0.000 0.519 213 N N 1.968 120.688 118.700 0.033 0.000 2.738 213 N HA -0.182 4.558 4.740 0.000 0.000 0.249 213 N C -0.685 174.859 175.510 0.057 0.000 1.047 213 N CA 0.403 53.477 53.050 0.039 0.000 0.707 213 N CB -0.728 37.775 38.487 0.025 0.000 0.937 213 N HN 0.682 nan 8.380 nan 0.000 0.545 214 D N -0.011 120.446 120.400 0.094 0.000 2.417 214 D HA 0.055 4.696 4.640 0.000 0.000 0.250 214 D C -1.208 175.146 176.300 0.091 0.000 1.166 214 D CA -1.218 52.856 54.000 0.124 0.000 0.881 214 D CB 0.913 41.873 40.800 0.267 0.000 1.164 214 D HN 0.258 nan 8.370 nan 0.000 0.467 215 P HA 0.002 nan 4.420 nan 0.000 0.242 215 P C 0.675 177.946 177.300 -0.048 0.000 1.197 215 P CA 0.414 63.515 63.100 0.002 0.000 0.765 215 P CB 0.398 32.095 31.700 -0.005 0.000 0.936 216 R N -1.921 118.515 120.500 -0.106 0.000 2.265 216 R HA 0.159 4.499 4.340 0.000 0.000 0.194 216 R C 0.198 176.202 176.300 -0.493 0.000 0.931 216 R CA 0.306 56.216 56.100 -0.316 0.000 1.032 216 R CB 0.071 30.093 30.300 -0.464 0.000 0.980 216 R HN 0.226 nan 8.270 nan 0.000 0.497 217 Y N 0.195 120.497 120.300 0.002 0.000 2.509 217 Y HA 0.318 4.868 4.550 0.000 0.000 0.341 217 Y C 0.237 176.136 175.900 -0.001 0.000 1.038 217 Y CA -1.178 56.923 58.100 0.001 0.000 1.089 217 Y CB 1.123 39.583 38.460 0.001 0.000 1.241 217 Y HN -0.170 nan 8.280 nan 0.000 0.468 218 L N 3.472 124.796 121.223 0.168 0.000 2.499 218 L HA 0.051 4.391 4.340 0.000 0.000 0.273 218 L C -0.364 176.552 176.870 0.076 0.000 1.195 218 L CA 0.005 54.897 54.840 0.086 0.000 0.882 218 L CB 0.296 42.391 42.059 0.061 0.000 1.133 218 L HN 0.538 nan 8.230 nan 0.000 0.483 219 Q N 2.839 122.667 119.800 0.047 0.000 2.266 219 Q HA 0.431 4.771 4.340 0.000 0.000 0.261 219 Q C -0.345 175.663 176.000 0.014 0.000 0.985 219 Q CA -0.676 55.147 55.803 0.032 0.000 0.873 219 Q CB 1.962 30.718 28.738 0.030 0.000 1.306 219 Q HN 0.673 nan 8.270 nan 0.000 0.447 220 A N 1.588 124.411 122.820 0.005 0.000 2.438 220 A HA 0.239 4.560 4.320 0.000 0.000 0.280 220 A C 0.413 177.996 177.584 -0.003 0.000 1.160 220 A CA -0.517 51.517 52.037 -0.005 0.000 0.821 220 A CB -0.660 18.332 19.000 -0.013 0.000 1.101 220 A HN 0.758 nan 8.150 nan 0.000 0.515 221 C N 2.728 122.026 119.300 -0.003 0.000 2.322 221 C HA 0.797 5.257 4.460 0.000 0.000 0.343 221 C C 1.062 176.049 174.990 -0.004 0.000 1.190 221 C CA -0.021 58.995 59.018 -0.002 0.000 1.704 221 C CB -1.142 26.598 27.740 -0.000 0.000 2.293 221 C HN 2.255 nan 8.230 nan 0.000 0.523 222 G N 3.161 111.958 108.800 -0.004 0.000 2.443 222 G HA2 0.281 4.241 3.960 0.000 0.000 0.209 222 G HA3 0.281 4.241 3.960 0.000 0.000 0.209 222 G C 0.314 175.209 174.900 -0.007 0.000 1.176 222 G CA -0.063 45.034 45.100 -0.005 0.000 1.074 222 G HN 1.620 nan 8.290 nan 0.000 0.577 223 G N -0.110 108.685 108.800 -0.009 0.000 3.575 223 G HA2 0.488 4.448 3.960 0.000 0.000 0.273 223 G HA3 0.488 4.448 3.960 0.000 0.000 0.273 223 G C 0.148 175.039 174.900 -0.015 0.000 1.053 223 G CA 0.454 45.547 45.100 -0.011 0.000 0.803 223 G HN 0.459 nan 8.290 nan 0.000 0.528 224 E N 1.117 121.307 120.200 -0.017 0.000 2.227 224 E HA 0.199 4.549 4.350 0.000 0.000 0.282 224 E C -0.327 176.255 176.600 -0.030 0.000 1.015 224 E CA -0.379 56.008 56.400 -0.023 0.000 0.823 224 E CB 1.710 31.398 29.700 -0.021 0.000 1.081 224 E HN 0.166 nan 8.360 nan 0.000 0.396 225 K N 3.375 123.751 120.400 -0.040 0.000 2.379 225 K HA 0.030 4.350 4.320 0.000 0.000 0.284 225 K C 0.760 177.323 176.600 -0.061 0.000 1.044 225 K CA -0.127 56.129 56.287 -0.052 0.000 0.974 225 K CB 0.524 32.985 32.500 -0.064 0.000 0.962 225 K HN 0.297 nan 8.250 nan 0.000 0.474 226 L N 4.308 125.495 121.223 -0.059 0.000 2.356 226 L HA 0.205 4.546 4.340 0.000 0.000 0.193 226 L C -0.187 176.635 176.870 -0.079 0.000 1.087 226 L CA 0.773 55.577 54.840 -0.061 0.000 0.817 226 L CB -0.051 41.985 42.059 -0.039 0.000 1.035 226 L HN 0.586 nan 8.230 nan 0.000 0.482 227 N N 0.848 119.503 118.700 -0.074 0.000 2.514 227 N HA 0.093 4.834 4.740 0.000 0.000 0.277 227 N C 0.518 175.932 175.510 -0.160 0.000 1.126 227 N CA 0.046 53.046 53.050 -0.084 0.000 0.978 227 N CB 1.288 39.747 38.487 -0.047 0.000 1.106 227 N HN 0.210 nan 8.380 nan 0.000 0.461 228 R N 1.418 121.774 120.500 -0.240 0.000 2.148 228 R HA 0.081 4.421 4.340 0.000 0.000 0.223 228 R C -0.442 175.345 176.300 -0.855 0.000 1.088 228 R CA 1.045 56.811 56.100 -0.557 0.000 0.985 228 R CB 0.233 30.136 30.300 -0.662 0.000 0.880 228 R HN 0.455 nan 8.270 nan 0.000 0.451 229 F N -0.378 119.526 119.950 -0.078 0.000 2.569 229 F HA 0.314 4.841 4.527 0.001 0.000 0.312 229 F C 0.815 176.567 175.800 -0.080 0.000 1.109 229 F CA -1.200 56.752 58.000 -0.079 0.000 0.919 229 F CB 1.684 40.631 39.000 -0.088 0.000 1.211 229 F HN -0.148 nan 8.300 nan 0.000 0.446 230 R N -0.105 120.454 120.500 0.097 0.000 2.285 230 R HA -0.073 4.267 4.340 0.000 0.000 0.213 230 R C 0.287 176.584 176.300 -0.006 0.000 1.068 230 R CA 1.695 57.808 56.100 0.021 0.000 1.004 230 R CB -0.359 29.946 30.300 0.008 0.000 0.873 230 R HN 0.653 nan 8.270 nan 0.000 0.467 231 D N 0.402 120.811 120.400 0.016 0.000 2.389 231 D HA 0.024 4.664 4.640 0.000 0.000 0.206 231 D C 0.409 176.661 176.300 -0.081 0.000 1.055 231 D CA -0.082 53.888 54.000 -0.050 0.000 0.856 231 D CB 0.293 41.060 40.800 -0.055 0.000 0.957 231 D HN 0.135 nan 8.370 nan 0.000 0.509 232 I N 2.246 122.806 120.570 -0.017 0.000 2.361 232 I HA 0.252 4.422 4.170 0.000 0.000 0.282 232 I C 0.125 176.217 176.117 -0.041 0.000 1.075 232 I CA -0.316 60.969 61.300 -0.026 0.000 1.205 232 I CB 0.501 38.535 38.000 0.057 0.000 1.406 232 I HN -0.132 nan 8.210 nan 0.000 0.481 233 Q N 2.783 122.489 119.800 -0.158 0.000 2.195 233 Q HA 0.452 4.792 4.340 0.000 0.000 0.250 233 Q C -0.601 175.387 176.000 -0.021 0.000 0.988 233 Q CA -0.515 55.187 55.803 -0.169 0.000 0.911 233 Q CB 2.959 31.435 28.738 -0.437 0.000 1.258 233 Q HN 0.638 nan 8.270 nan 0.000 0.475 234 C N 1.385 120.749 119.300 0.108 0.000 2.322 234 C HA 0.406 4.866 4.460 0.000 0.000 0.324 234 C C -0.095 175.094 174.990 0.331 0.000 1.284 234 C CA -0.596 58.530 59.018 0.179 0.000 1.606 234 C CB 0.281 28.066 27.740 0.074 0.000 2.251 234 C HN 0.673 nan 8.230 nan 0.000 0.502 235 R N 3.586 124.235 120.500 0.248 0.000 2.570 235 R HA 0.048 4.389 4.340 0.000 0.000 0.277 235 R C 1.526 177.830 176.300 0.007 0.000 1.039 235 R CA 0.326 56.446 56.100 0.034 0.000 1.065 235 R CB 0.342 30.628 30.300 -0.023 0.000 0.964 235 R HN 0.883 nan 8.270 nan 0.000 0.428 236 R N 2.151 122.616 120.500 -0.059 0.000 2.062 236 R HA -0.109 4.231 4.340 0.000 0.000 0.229 236 R C 1.562 177.857 176.300 -0.009 0.000 1.128 236 R CA 1.289 57.377 56.100 -0.020 0.000 0.960 236 R CB 0.152 30.430 30.300 -0.036 0.000 0.855 236 R HN 0.573 nan 8.270 nan 0.000 0.432 237 Q N -0.083 119.700 119.800 -0.029 0.000 2.541 237 Q HA -0.058 4.282 4.340 0.000 0.000 0.215 237 Q C 0.672 176.693 176.000 0.035 0.000 0.977 237 Q CA 1.444 57.244 55.803 -0.005 0.000 0.934 237 Q CB 0.271 28.994 28.738 -0.025 0.000 0.988 237 Q HN 0.412 nan 8.270 nan 0.000 0.521 238 T N -4.253 110.335 114.554 0.057 0.000 3.144 238 T HA 0.577 4.928 4.350 0.000 0.000 0.290 238 T C 0.560 175.346 174.700 0.144 0.000 0.966 238 T CA 0.037 62.216 62.100 0.132 0.000 0.907 238 T CB 0.364 69.295 68.868 0.105 0.000 1.152 238 T HN 0.316 nan 8.240 nan 0.000 0.532 239 A N 1.259 124.123 122.820 0.073 0.000 2.498 239 A HA 0.575 4.895 4.320 0.000 0.000 0.239 239 A C 1.498 179.080 177.584 -0.003 0.000 1.068 239 A CA -0.321 51.721 52.037 0.009 0.000 0.766 239 A CB 0.268 19.275 19.000 0.012 0.000 1.003 239 A HN 0.208 nan 8.150 nan 0.000 0.497 240 V N 2.902 122.705 119.914 -0.185 0.000 2.273 240 V HA -0.024 4.096 4.120 0.000 0.000 0.242 240 V C 1.279 177.343 176.094 -0.050 0.000 1.035 240 V CA 1.660 63.807 62.300 -0.255 0.000 1.013 240 V CB -0.695 30.862 31.823 -0.443 0.000 0.652 240 V HN 0.864 nan 8.190 nan 0.000 0.452 241 R N -1.564 118.898 120.500 -0.063 0.000 2.888 241 R HA 0.670 5.010 4.340 0.000 0.000 0.266 241 R C 0.651 176.938 176.300 -0.020 0.000 1.020 241 R CA 0.024 56.107 56.100 -0.028 0.000 0.963 241 R CB 1.501 31.777 30.300 -0.040 0.000 1.197 241 R HN 0.142 nan 8.270 nan 0.000 0.481 242 A N 0.692 123.507 122.820 -0.009 0.000 2.167 242 A HA -0.103 4.217 4.320 0.000 0.000 0.214 242 A C 0.714 178.290 177.584 -0.013 0.000 1.151 242 A CA 1.362 53.396 52.037 -0.006 0.000 0.735 242 A CB -0.206 18.794 19.000 0.000 0.000 0.802 242 A HN 0.782 nan 8.150 nan 0.000 0.467 243 D N -1.326 119.061 120.400 -0.022 0.000 2.440 243 D HA 0.278 4.918 4.640 0.000 0.000 0.216 243 D C 0.042 176.314 176.300 -0.046 0.000 1.150 243 D CA -0.066 53.916 54.000 -0.030 0.000 0.832 243 D CB -0.181 40.603 40.800 -0.027 0.000 0.992 243 D HN 0.341 nan 8.370 nan 0.000 0.502 244 L N 0.181 121.374 121.223 -0.050 0.000 2.354 244 L HA 0.366 4.706 4.340 0.000 0.000 0.264 244 L C -0.107 176.725 176.870 -0.062 0.000 1.008 244 L CA -0.963 53.837 54.840 -0.068 0.000 0.819 244 L CB 2.317 44.333 42.059 -0.072 0.000 1.339 244 L HN -0.116 nan 8.230 nan 0.000 0.420 245 N N 2.223 120.880 118.700 -0.072 0.000 2.767 245 N HA 0.538 5.278 4.740 0.000 0.000 0.238 245 N C -1.347 174.127 175.510 -0.060 0.000 1.083 245 N CA 0.065 53.084 53.050 -0.052 0.000 0.964 245 N CB 0.881 39.337 38.487 -0.052 0.000 1.252 245 N HN 0.725 nan 8.380 nan 0.000 0.512 246 A N 2.919 125.700 122.820 -0.065 0.000 2.574 246 A HA 0.618 4.938 4.320 0.000 0.000 0.297 246 A C -1.256 176.260 177.584 -0.113 0.000 1.062 246 A CA -0.837 51.146 52.037 -0.090 0.000 0.686 246 A CB 1.188 20.113 19.000 -0.125 0.000 1.285 246 A HN 0.624 nan 8.150 nan 0.000 0.403 247 N N -0.509 118.123 118.700 -0.114 0.000 2.262 247 N HA 0.551 5.292 4.740 0.000 0.000 0.295 247 N C -1.691 173.741 175.510 -0.130 0.000 1.161 247 N CA -0.427 52.563 53.050 -0.099 0.000 0.767 247 N CB 1.465 39.952 38.487 0.000 0.000 1.499 247 N HN 0.606 nan 8.380 nan 0.000 0.476 248 Y N 1.114 121.415 120.300 0.002 0.000 2.359 248 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 248 Y C 0.045 175.946 175.900 0.002 0.000 1.058 248 Y CA -0.149 57.949 58.100 -0.002 0.000 1.244 248 Y CB 0.525 38.980 38.460 -0.008 0.000 1.187 248 Y HN 0.191 nan 8.280 nan 0.000 0.510 249 I N 3.787 124.451 120.570 0.157 0.000 2.465 249 I HA 0.302 4.472 4.170 0.000 0.000 0.291 249 I C -0.783 175.382 176.117 0.080 0.000 1.014 249 I CA -0.813 60.544 61.300 0.095 0.000 1.093 249 I CB 2.135 40.172 38.000 0.061 0.000 1.267 249 I HN 0.498 nan 8.210 nan 0.000 0.431 250 Q N 5.988 125.822 119.800 0.058 0.000 2.337 250 Q HA 0.431 4.771 4.340 0.000 0.000 0.264 250 Q C -1.866 174.153 176.000 0.030 0.000 1.007 250 Q CA -0.466 55.361 55.803 0.040 0.000 0.727 250 Q CB 2.618 31.372 28.738 0.026 0.000 1.256 250 Q HN 0.583 nan 8.270 nan 0.000 0.467 251 V N 4.519 124.451 119.914 0.030 0.000 2.313 251 V HA 0.829 4.949 4.120 0.000 0.000 0.278 251 V C 0.428 176.535 176.094 0.023 0.000 1.017 251 V CA 1.126 63.442 62.300 0.026 0.000 0.823 251 V CB 0.205 32.045 31.823 0.029 0.000 1.010 251 V HN 1.052 nan 8.190 nan 0.000 0.443 252 G N 6.426 115.237 108.800 0.018 0.000 2.536 252 G HA2 -0.304 3.656 3.960 0.000 0.000 0.277 252 G HA3 -0.304 3.656 3.960 0.000 0.000 0.277 252 G C 0.573 175.481 174.900 0.013 0.000 1.155 252 G CA 0.524 45.633 45.100 0.015 0.000 0.960 252 G HN 0.820 nan 8.290 nan 0.000 0.544 253 N N 1.216 119.924 118.700 0.014 0.000 2.236 253 N HA 0.144 4.884 4.740 0.000 0.000 0.196 253 N C 0.199 175.718 175.510 0.015 0.000 1.114 253 N CA 0.801 53.858 53.050 0.011 0.000 0.859 253 N CB 0.554 39.047 38.487 0.010 0.000 0.982 253 N HN 0.491 nan 8.380 nan 0.000 0.493 254 T N 2.074 116.640 114.554 0.020 0.000 2.729 254 T HA 0.297 4.647 4.350 0.000 0.000 0.296 254 T C 0.415 175.132 174.700 0.030 0.000 0.928 254 T CA -0.158 61.957 62.100 0.025 0.000 1.045 254 T CB 0.904 69.789 68.868 0.028 0.000 0.902 254 T HN -0.018 nan 8.240 nan 0.000 0.500 255 R N 2.482 123.002 120.500 0.032 0.000 2.387 255 R HA 0.666 5.006 4.340 0.000 0.000 0.314 255 R C 0.352 176.685 176.300 0.055 0.000 0.958 255 R CA -0.729 55.397 56.100 0.044 0.000 0.846 255 R CB 1.505 31.826 30.300 0.035 0.000 1.147 255 R HN 0.785 nan 8.270 nan 0.000 0.447 256 T N -1.058 113.538 114.554 0.070 0.000 2.654 256 T HA 0.631 4.981 4.350 0.000 0.000 0.289 256 T C -0.420 174.323 174.700 0.071 0.000 1.062 256 T CA -0.787 61.349 62.100 0.060 0.000 1.041 256 T CB 1.213 70.106 68.868 0.041 0.000 1.417 256 T HN 0.363 nan 8.240 nan 0.000 0.510 257 I N 0.765 121.351 120.570 0.027 0.000 2.534 257 I HA 0.599 4.769 4.170 0.000 0.000 0.286 257 I C -0.365 175.741 176.117 -0.019 0.000 1.094 257 I CA -1.104 60.181 61.300 -0.025 0.000 1.055 257 I CB 1.749 39.696 38.000 -0.089 0.000 1.225 257 I HN 1.023 nan 8.210 nan 0.000 0.435 258 A N 5.701 128.511 122.820 -0.017 0.000 2.312 258 A HA 0.889 5.210 4.320 0.000 0.000 0.326 258 A C -0.392 177.188 177.584 -0.006 0.000 1.172 258 A CA -0.389 51.652 52.037 0.006 0.000 0.821 258 A CB 1.082 20.091 19.000 0.015 0.000 1.166 258 A HN 0.939 nan 8.150 nan 0.000 0.493 259 C N 0.840 120.156 119.300 0.026 0.000 3.318 259 C HA 0.794 5.254 4.460 0.000 0.000 0.322 259 C C -0.610 174.366 174.990 -0.024 0.000 1.398 259 C CA -0.859 58.151 59.018 -0.014 0.000 1.339 259 C CB 0.835 28.556 27.740 -0.032 0.000 1.668 259 C HN 1.135 nan 8.230 nan 0.000 0.462 260 Q N 0.432 120.176 119.800 -0.092 0.000 2.249 260 Q HA 0.440 4.780 4.340 0.000 0.000 0.226 260 Q C -0.927 174.880 176.000 -0.321 0.000 0.983 260 Q CA -0.475 55.277 55.803 -0.086 0.000 0.930 260 Q CB 0.852 29.567 28.738 -0.038 0.000 1.193 260 Q HN 0.784 nan 8.270 nan 0.000 0.508 261 Y N 2.673 122.759 120.300 -0.356 0.000 2.569 261 Y HA 0.094 4.645 4.550 0.000 0.000 0.332 261 Y C -1.888 173.725 175.900 -0.479 0.000 1.120 261 Y CA -1.699 56.076 58.100 -0.542 0.000 1.416 261 Y CB 0.675 39.044 38.460 -0.152 0.000 1.210 261 Y HN 0.524 nan 8.280 nan 0.000 0.528 262 P HA -0.103 nan 4.420 nan 0.000 0.265 262 P C -0.589 176.582 177.300 -0.215 0.000 1.187 262 P CA 0.488 63.264 63.100 -0.541 0.000 0.766 262 P CB 0.969 32.004 31.700 -1.109 0.000 0.820 263 L N 1.945 123.047 121.223 -0.203 0.000 2.456 263 L HA 0.083 4.423 4.340 0.000 0.000 0.257 263 L C 2.412 179.214 176.870 -0.114 0.000 1.162 263 L CA -0.286 54.477 54.840 -0.128 0.000 0.808 263 L CB 0.189 42.171 42.059 -0.128 0.000 1.136 263 L HN 0.366 nan 8.230 nan 0.000 0.466 264 Q N 1.268 121.035 119.800 -0.055 0.000 2.062 264 Q HA -0.249 4.091 4.340 0.000 0.000 0.209 264 Q C 1.824 177.813 176.000 -0.018 0.000 0.996 264 Q CA 2.610 58.406 55.803 -0.013 0.000 0.859 264 Q CB -0.234 28.511 28.738 0.011 0.000 0.920 264 Q HN 0.767 nan 8.270 nan 0.000 0.415 265 S N -1.299 114.382 115.700 -0.031 0.000 2.607 265 S HA -0.002 4.468 4.470 0.000 0.000 0.224 265 S C 1.173 175.744 174.600 -0.048 0.000 0.969 265 S CA 0.547 58.734 58.200 -0.022 0.000 0.927 265 S CB 0.038 63.226 63.200 -0.021 0.000 0.772 265 S HN 0.533 nan 8.310 nan 0.000 0.533 266 Q N -0.029 119.710 119.800 -0.102 0.000 2.246 266 Q HA 0.388 4.728 4.340 0.000 0.000 0.222 266 Q C 1.525 177.414 176.000 -0.185 0.000 0.851 266 Q CA -0.168 55.556 55.803 -0.131 0.000 0.945 266 Q CB -0.008 28.628 28.738 -0.169 0.000 1.122 266 Q HN 0.469 nan 8.270 nan 0.000 0.508 267 L N 0.915 122.000 121.223 -0.231 0.000 2.042 267 L HA -0.247 4.093 4.340 0.000 0.000 0.210 267 L C 2.397 179.164 176.870 -0.170 0.000 1.076 267 L CA 1.610 56.213 54.840 -0.394 0.000 0.749 267 L CB -0.323 41.503 42.059 -0.388 0.000 0.893 267 L HN 0.354 nan 8.230 nan 0.000 0.432 268 E N -0.370 119.856 120.200 0.044 0.000 2.038 268 E HA -0.260 4.090 4.350 0.000 0.000 0.195 268 E C 2.343 178.997 176.600 0.090 0.000 1.000 268 E CA 1.589 58.087 56.400 0.164 0.000 0.803 268 E CB -0.004 29.779 29.700 0.139 0.000 0.750 268 E HN 0.257 nan 8.360 nan 0.000 0.448 269 S N -0.961 114.747 115.700 0.014 0.000 2.402 269 S HA -0.204 4.266 4.470 0.000 0.000 0.229 269 S C 1.816 176.388 174.600 -0.045 0.000 1.021 269 S CA 1.443 59.638 58.200 -0.009 0.000 0.974 269 S CB -0.344 62.840 63.200 -0.026 0.000 0.800 269 S HN 0.441 nan 8.310 nan 0.000 0.484 270 H N -0.061 118.861 119.070 -0.247 0.000 2.326 270 H HA 0.043 4.599 4.556 0.000 0.000 0.301 270 H C 1.629 176.765 175.328 -0.320 0.000 1.081 270 H CA 2.132 57.951 56.048 -0.382 0.000 1.334 270 H CB -0.530 28.825 29.762 -0.677 0.000 1.385 270 H HN 0.517 nan 8.280 nan 0.000 0.504 271 F N 0.245 120.105 119.950 -0.151 0.000 2.134 271 F HA -0.112 4.416 4.527 0.001 0.000 0.299 271 F C 2.683 178.419 175.800 -0.107 0.000 1.097 271 F CA 1.040 58.957 58.000 -0.138 0.000 1.264 271 F CB -0.075 38.882 39.000 -0.071 0.000 1.001 271 F HN 0.067 nan 8.300 nan 0.000 0.479 272 R N -0.442 120.117 120.500 0.098 0.000 2.120 272 R HA -0.179 4.161 4.340 0.000 0.000 0.234 272 R C 2.285 178.578 176.300 -0.012 0.000 1.123 272 R CA 1.176 57.303 56.100 0.046 0.000 0.975 272 R CB -0.325 29.997 30.300 0.036 0.000 0.866 272 R HN 0.279 nan 8.270 nan 0.000 0.446 273 M N 0.719 120.274 119.600 -0.076 0.000 2.099 273 M HA -0.149 4.331 4.480 0.000 0.000 0.262 273 M C 1.922 178.152 176.300 -0.117 0.000 1.067 273 M CA 1.744 56.976 55.300 -0.113 0.000 1.124 273 M CB -0.188 32.303 32.600 -0.182 0.000 1.353 273 M HN 0.193 nan 8.290 nan 0.000 0.410 274 L N -0.009 121.119 121.223 -0.159 0.000 2.046 274 L HA -0.181 4.159 4.340 0.000 0.000 0.208 274 L C 2.737 179.599 176.870 -0.013 0.000 1.077 274 L CA 1.276 56.057 54.840 -0.098 0.000 0.747 274 L CB -1.120 40.892 42.059 -0.079 0.000 0.896 274 L HN 0.340 nan 8.230 nan 0.000 0.432 275 A N 0.138 122.971 122.820 0.021 0.000 1.835 275 A HA -0.235 4.085 4.320 0.000 0.000 0.215 275 A C 2.151 179.737 177.584 0.004 0.000 1.199 275 A CA 1.735 53.795 52.037 0.038 0.000 0.615 275 A CB -0.660 18.372 19.000 0.054 0.000 0.838 275 A HN 0.407 nan 8.150 nan 0.000 0.444 276 E N -0.647 119.550 120.200 -0.005 0.000 2.114 276 E HA -0.275 4.075 4.350 0.000 0.000 0.199 276 E C 1.854 178.431 176.600 -0.039 0.000 1.008 276 E CA 1.483 57.874 56.400 -0.016 0.000 0.810 276 E CB -0.268 29.428 29.700 -0.006 0.000 0.739 276 E HN 0.673 nan 8.360 nan 0.000 0.456 277 N N 0.577 119.254 118.700 -0.038 0.000 2.520 277 N HA -0.143 4.597 4.740 0.000 0.000 0.185 277 N C -0.339 175.108 175.510 -0.104 0.000 1.068 277 N CA 0.378 53.402 53.050 -0.043 0.000 0.911 277 N CB 0.190 38.661 38.487 -0.027 0.000 0.961 277 N HN -0.032 nan 8.380 nan 0.000 0.446 278 R N -0.080 120.345 120.500 -0.125 0.000 3.336 278 R HA -0.131 4.209 4.340 0.000 0.000 0.260 278 R C -0.827 175.398 176.300 -0.126 0.000 1.032 278 R CA 0.870 56.819 56.100 -0.251 0.000 0.693 278 R CB -3.329 26.567 30.300 -0.672 0.000 1.134 278 R HN 0.264 nan 8.270 nan 0.000 0.433 279 T N 2.593 117.140 114.554 -0.012 0.000 2.704 279 T HA 0.019 4.369 4.350 0.000 0.000 0.271 279 T C -0.512 174.246 174.700 0.097 0.000 1.000 279 T CA -0.406 61.711 62.100 0.029 0.000 1.216 279 T CB 0.681 69.561 68.868 0.020 0.000 0.961 279 T HN 0.246 nan 8.240 nan 0.000 0.515 280 P HA 0.138 nan 4.420 nan 0.000 0.229 280 P C 0.283 177.634 177.300 0.086 0.000 1.160 280 P CA 0.536 63.714 63.100 0.131 0.000 0.777 280 P CB 0.530 32.296 31.700 0.110 0.000 0.814 281 V N -0.382 119.567 119.914 0.058 0.000 3.036 281 V HA 0.403 4.523 4.120 0.000 0.000 0.280 281 V C -2.175 173.925 176.094 0.010 0.000 1.497 281 V CA -0.987 61.335 62.300 0.037 0.000 0.982 281 V CB 2.300 34.142 31.823 0.032 0.000 1.171 281 V HN -0.129 nan 8.190 nan 0.000 0.444 282 L N 6.199 127.414 121.223 -0.012 0.000 2.343 282 L HA 0.980 5.320 4.340 0.000 0.000 0.278 282 L C -0.072 176.725 176.870 -0.122 0.000 0.996 282 L CA 0.164 54.965 54.840 -0.064 0.000 0.831 282 L CB 1.395 43.418 42.059 -0.061 0.000 1.232 282 L HN 0.967 nan 8.230 nan 0.000 0.413 283 A N 5.264 128.002 122.820 -0.137 0.000 2.260 283 A HA 0.730 5.051 4.320 0.000 0.000 0.314 283 A C -0.988 176.418 177.584 -0.297 0.000 1.257 283 A CA -0.495 51.456 52.037 -0.144 0.000 0.871 283 A CB 0.913 19.879 19.000 -0.058 0.000 1.166 283 A HN 0.516 nan 8.150 nan 0.000 0.522 284 V N 4.740 124.449 119.914 -0.341 0.000 2.357 284 V HA 0.222 4.342 4.120 0.000 0.000 0.284 284 V C 0.576 176.622 176.094 -0.079 0.000 1.018 284 V CA -0.088 61.927 62.300 -0.475 0.000 0.841 284 V CB 1.135 32.453 31.823 -0.841 0.000 0.991 284 V HN 0.887 nan 8.190 nan 0.000 0.437 285 L N 3.543 124.715 121.223 -0.085 0.000 2.640 285 L HA 0.437 4.778 4.340 0.000 0.000 0.230 285 L C 1.299 178.192 176.870 0.038 0.000 1.123 285 L CA 0.069 54.898 54.840 -0.018 0.000 0.900 285 L CB 0.181 42.084 42.059 -0.260 0.000 1.146 285 L HN 0.691 nan 8.230 nan 0.000 0.484 286 A N 0.855 123.783 122.820 0.180 0.000 2.409 286 A HA 0.400 4.720 4.320 0.000 0.000 0.262 286 A C 0.817 178.613 177.584 0.354 0.000 1.113 286 A CA -0.210 51.979 52.037 0.253 0.000 0.790 286 A CB 0.258 19.507 19.000 0.415 0.000 1.046 286 A HN 0.349 nan 8.150 nan 0.000 0.496 287 S N 2.360 118.213 115.700 0.256 0.000 2.589 287 S HA 0.159 4.629 4.470 0.000 0.000 0.265 287 S C 1.095 175.869 174.600 0.290 0.000 1.342 287 S CA 0.137 58.496 58.200 0.265 0.000 1.005 287 S CB 0.917 64.233 63.200 0.193 0.000 0.909 287 S HN 0.662 nan 8.310 nan 0.000 0.555 288 S N 1.416 117.268 115.700 0.253 0.000 2.402 288 S HA -0.070 4.400 4.470 0.000 0.000 0.229 288 S C 2.106 176.785 174.600 0.132 0.000 1.021 288 S CA 1.183 59.514 58.200 0.218 0.000 0.974 288 S CB -0.594 62.711 63.200 0.174 0.000 0.800 288 S HN 0.762 nan 8.310 nan 0.000 0.484 289 S N 1.727 117.499 115.700 0.119 0.000 2.382 289 S HA -0.104 4.366 4.470 0.000 0.000 0.228 289 S C 1.772 176.417 174.600 0.074 0.000 1.027 289 S CA 0.922 59.168 58.200 0.076 0.000 0.991 289 S CB -0.236 63.014 63.200 0.083 0.000 0.823 289 S HN 0.581 nan 8.310 nan 0.000 0.469 290 E N 0.879 121.178 120.200 0.165 0.000 2.072 290 E HA -0.013 4.337 4.350 0.000 0.000 0.190 290 E C 1.968 178.663 176.600 0.160 0.000 0.982 290 E CA 0.849 57.428 56.400 0.298 0.000 0.803 290 E CB -0.253 29.631 29.700 0.308 0.000 0.755 290 E HN 0.455 nan 8.360 nan 0.000 0.453 291 I N 1.276 121.887 120.570 0.069 0.000 2.286 291 I HA -0.261 3.909 4.170 0.000 0.000 0.248 291 I C 2.504 178.602 176.117 -0.032 0.000 1.115 291 I CA 0.925 62.213 61.300 -0.021 0.000 1.392 291 I CB -0.233 37.774 38.000 0.012 0.000 1.065 291 I HN 0.082 nan 8.210 nan 0.000 0.418 292 A N 0.200 123.006 122.820 -0.022 0.000 1.930 292 A HA -0.153 4.168 4.320 0.000 0.000 0.217 292 A C 1.414 178.935 177.584 -0.105 0.000 1.175 292 A CA 0.761 52.768 52.037 -0.049 0.000 0.627 292 A CB -0.568 18.413 19.000 -0.031 0.000 0.815 292 A HN 0.430 nan 8.150 nan 0.000 0.443 293 N N 0.682 119.272 118.700 -0.184 0.000 2.412 293 N HA -0.033 4.707 4.740 0.000 0.000 0.279 293 N C 0.698 176.055 175.510 -0.256 0.000 1.287 293 N CA 0.206 53.037 53.050 -0.365 0.000 0.948 293 N CB 0.922 38.862 38.487 -0.911 0.000 1.255 293 N HN 0.347 nan 8.380 nan 0.000 0.485 294 Q N 3.626 123.324 119.800 -0.169 0.000 2.226 294 Q HA -0.040 4.301 4.340 0.000 0.000 0.204 294 Q C 1.500 177.461 176.000 -0.067 0.000 0.975 294 Q CA 1.511 57.259 55.803 -0.092 0.000 0.866 294 Q CB 0.105 28.802 28.738 -0.068 0.000 0.915 294 Q HN 0.559 nan 8.270 nan 0.000 0.440 295 R N -1.350 119.085 120.500 -0.108 0.000 2.148 295 R HA 0.004 4.345 4.340 0.000 0.000 0.223 295 R C 1.666 178.064 176.300 0.164 0.000 1.088 295 R CA 0.854 56.949 56.100 -0.009 0.000 0.985 295 R CB -0.099 30.183 30.300 -0.029 0.000 0.880 295 R HN 0.363 nan 8.270 nan 0.000 0.451 296 F N 0.283 120.200 119.950 -0.054 0.000 2.699 296 F HA 0.025 4.552 4.527 0.000 0.000 0.298 296 F C 1.470 177.196 175.800 -0.122 0.000 1.154 296 F CA 0.042 57.997 58.000 -0.075 0.000 1.457 296 F CB 0.075 39.029 39.000 -0.076 0.000 1.106 296 F HN 0.237 nan 8.300 nan 0.000 0.585 297 G N 1.974 110.818 108.800 0.074 0.000 2.356 297 G HA2 -0.339 3.621 3.960 0.000 0.000 0.296 297 G HA3 -0.339 3.621 3.960 0.000 0.000 0.296 297 G C -0.121 174.743 174.900 -0.061 0.000 1.022 297 G CA -0.014 45.080 45.100 -0.010 0.000 0.961 297 G HN 0.359 nan 8.290 nan 0.000 0.510 298 M N 1.704 121.238 119.600 -0.110 0.000 2.060 298 M HA 0.299 4.779 4.480 0.000 0.000 0.342 298 M C -2.032 174.205 176.300 -0.106 0.000 1.031 298 M CA -1.842 53.265 55.300 -0.323 0.000 0.981 298 M CB 1.905 34.038 32.600 -0.778 0.000 1.376 298 M HN 0.009 nan 8.290 nan 0.000 0.397 299 P HA 0.003 nan 4.420 nan 0.000 0.271 299 P C -0.807 176.674 177.300 0.301 0.000 1.216 299 P CA -0.064 63.154 63.100 0.197 0.000 0.771 299 P CB 0.791 32.619 31.700 0.214 0.000 0.864 300 D N 2.776 123.240 120.400 0.107 0.000 2.551 300 D HA -0.013 4.627 4.640 0.000 0.000 0.223 300 D C 0.694 176.944 176.300 -0.083 0.000 1.144 300 D CA -0.410 53.518 54.000 -0.119 0.000 1.025 300 D CB -0.660 40.022 40.800 -0.197 0.000 1.085 300 D HN 0.353 nan 8.370 nan 0.000 0.506 301 Y N 1.524 121.821 120.300 -0.006 0.000 2.466 301 Y HA 0.146 4.696 4.550 0.000 0.000 0.272 301 Y C 0.794 176.817 175.900 0.204 0.000 1.169 301 Y CA -0.317 57.871 58.100 0.147 0.000 1.285 301 Y CB -0.589 37.928 38.460 0.095 0.000 1.078 301 Y HN 0.140 nan 8.280 nan 0.000 0.523 302 F N -1.259 118.386 119.950 -0.509 0.000 2.746 302 F HA 0.503 5.030 4.527 0.000 0.000 0.313 302 F C 1.469 176.991 175.800 -0.464 0.000 1.095 302 F CA -0.665 57.071 58.000 -0.440 0.000 1.224 302 F CB -0.112 38.485 39.000 -0.671 0.000 1.060 302 F HN -0.247 nan 8.300 nan 0.000 0.584 303 R N 1.195 121.175 120.500 -0.866 0.000 2.334 303 R HA 0.224 4.564 4.340 0.000 0.000 0.216 303 R C -0.212 175.941 176.300 -0.245 0.000 0.905 303 R CA 0.195 55.873 56.100 -0.704 0.000 1.064 303 R CB 0.185 30.051 30.300 -0.723 0.000 1.046 303 R HN 0.566 nan 8.270 nan 0.000 0.508 304 Q N -1.102 118.612 119.800 -0.143 0.000 2.416 304 Q HA 0.433 4.773 4.340 0.000 0.000 0.281 304 Q C -1.237 174.795 176.000 0.054 0.000 1.067 304 Q CA -0.854 54.938 55.803 -0.018 0.000 0.809 304 Q CB 1.805 30.532 28.738 -0.017 0.000 1.418 304 Q HN -0.221 nan 8.270 nan 0.000 0.411 305 S N -0.217 115.514 115.700 0.052 0.000 2.617 305 S HA 0.896 5.367 4.470 0.000 0.000 0.269 305 S C -0.083 174.538 174.600 0.036 0.000 1.292 305 S CA 0.231 58.465 58.200 0.057 0.000 1.010 305 S CB 1.199 64.417 63.200 0.030 0.000 0.944 305 S HN 0.859 nan 8.310 nan 0.000 0.536 306 G N 0.157 108.958 108.800 0.001 0.000 2.356 306 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 306 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 306 G C -1.585 173.097 174.900 -0.364 0.000 1.423 306 G CA -0.665 44.320 45.100 -0.192 0.000 0.806 306 G HN 0.588 nan 8.290 nan 0.000 0.527 307 T N 0.517 114.732 114.554 -0.565 0.000 2.797 307 T HA 0.625 4.976 4.350 0.000 0.000 0.279 307 T C -1.525 172.770 174.700 -0.676 0.000 0.991 307 T CA -0.028 61.814 62.100 -0.431 0.000 0.979 307 T CB 0.940 69.683 68.868 -0.209 0.000 0.943 307 T HN 0.371 nan 8.240 nan 0.000 0.444 308 Y N 1.654 121.963 120.300 0.014 0.000 2.488 308 Y HA 0.518 5.069 4.550 0.001 0.000 0.330 308 Y C 1.038 176.970 175.900 0.053 0.000 1.013 308 Y CA -0.515 57.627 58.100 0.069 0.000 1.304 308 Y CB 1.161 39.726 38.460 0.175 0.000 1.098 308 Y HN 1.016 nan 8.280 nan 0.000 0.498 309 G N 1.269 110.144 108.800 0.125 0.000 2.591 309 G HA2 -0.352 3.608 3.960 0.000 0.000 0.298 309 G HA3 -0.352 3.608 3.960 0.000 0.000 0.298 309 G C 1.139 176.076 174.900 0.061 0.000 1.195 309 G CA 0.585 45.738 45.100 0.088 0.000 0.989 309 G HN 0.517 nan 8.290 nan 0.000 0.551 310 S N 0.417 116.156 115.700 0.064 0.000 2.527 310 S HA 0.308 4.778 4.470 0.000 0.000 0.222 310 S C 1.238 175.863 174.600 0.041 0.000 0.985 310 S CA 0.653 58.879 58.200 0.042 0.000 0.921 310 S CB 0.026 63.250 63.200 0.039 0.000 0.772 310 S HN 0.480 nan 8.310 nan 0.000 0.529 311 I N 1.949 122.560 120.570 0.069 0.000 2.440 311 I HA 0.207 4.378 4.170 0.000 0.000 0.294 311 I C -0.140 175.988 176.117 0.018 0.000 0.995 311 I CA -0.021 61.306 61.300 0.046 0.000 1.306 311 I CB 1.443 39.488 38.000 0.075 0.000 1.407 311 I HN -0.089 nan 8.210 nan 0.000 0.501 312 T N 5.513 120.047 114.554 -0.032 0.000 2.812 312 T HA 0.501 4.851 4.350 0.000 0.000 0.282 312 T C -0.452 174.194 174.700 -0.089 0.000 0.990 312 T CA -0.420 61.651 62.100 -0.049 0.000 0.960 312 T CB 1.625 70.472 68.868 -0.035 0.000 0.948 312 T HN 0.187 nan 8.240 nan 0.000 0.438 313 V N 3.284 123.148 119.914 -0.084 0.000 2.604 313 V HA 0.536 4.656 4.120 0.000 0.000 0.305 313 V C -0.072 176.018 176.094 -0.006 0.000 1.043 313 V CA -0.838 61.396 62.300 -0.110 0.000 0.888 313 V CB 1.943 33.616 31.823 -0.250 0.000 0.995 313 V HN 0.815 nan 8.190 nan 0.000 0.429 314 E N 1.979 122.188 120.200 0.014 0.000 2.199 314 E HA 0.597 4.947 4.350 0.000 0.000 0.269 314 E C -1.177 175.470 176.600 0.078 0.000 0.899 314 E CA -0.243 56.182 56.400 0.041 0.000 0.772 314 E CB 2.053 31.773 29.700 0.032 0.000 1.155 314 E HN 0.675 nan 8.360 nan 0.000 0.408 315 S N 3.538 119.293 115.700 0.092 0.000 2.482 315 S HA 0.544 5.014 4.470 0.000 0.000 0.303 315 S C -1.460 173.234 174.600 0.156 0.000 1.091 315 S CA -0.794 57.486 58.200 0.134 0.000 1.057 315 S CB 0.603 63.866 63.200 0.106 0.000 1.031 315 S HN 0.467 nan 8.310 nan 0.000 0.485 316 K N 3.326 123.852 120.400 0.210 0.000 2.553 316 K HA 0.411 4.731 4.320 0.000 0.000 0.250 316 K C -0.947 175.779 176.600 0.209 0.000 0.953 316 K CA -0.801 55.593 56.287 0.178 0.000 0.800 316 K CB 1.507 34.071 32.500 0.106 0.000 1.243 316 K HN 0.660 nan 8.250 nan 0.000 0.435 317 M N 3.633 123.320 119.600 0.145 0.000 2.200 317 M HA 0.067 4.547 4.480 0.000 0.000 0.355 317 M C 0.169 176.409 176.300 -0.100 0.000 1.283 317 M CA 0.445 55.689 55.300 -0.093 0.000 1.124 317 M CB 1.087 33.611 32.600 -0.127 0.000 1.625 317 M HN 0.995 nan 8.290 nan 0.000 0.463 318 T N 2.031 116.489 114.554 -0.159 0.000 2.281 318 T HA 0.378 4.728 4.350 0.000 0.000 0.180 318 T C 0.108 174.748 174.700 -0.100 0.000 0.683 318 T CA -0.464 61.584 62.100 -0.086 0.000 1.735 318 T CB -0.149 68.694 68.868 -0.042 0.000 3.036 318 T HN 0.750 nan 8.240 nan 0.000 0.399 319 Q N 0.614 120.364 119.800 -0.083 0.000 2.185 319 Q HA 0.618 4.958 4.340 0.000 0.000 0.225 319 Q C -0.911 175.040 176.000 -0.081 0.000 0.983 319 Q CA -0.865 54.898 55.803 -0.066 0.000 0.950 319 Q CB 0.790 29.505 28.738 -0.038 0.000 1.176 319 Q HN 0.514 nan 8.270 nan 0.000 0.510 320 Q N 0.497 120.264 119.800 -0.055 0.000 2.292 320 Q HA 0.478 4.819 4.340 0.000 0.000 0.270 320 Q C -1.510 174.474 176.000 -0.027 0.000 1.024 320 Q CA -0.565 55.210 55.803 -0.046 0.000 0.768 320 Q CB 2.497 31.210 28.738 -0.043 0.000 1.250 320 Q HN 0.365 nan 8.270 nan 0.000 0.447 321 V N 1.336 121.238 119.914 -0.019 0.000 2.459 321 V HA 0.525 4.646 4.120 0.000 0.000 0.295 321 V C 0.472 176.557 176.094 -0.014 0.000 1.029 321 V CA -0.707 61.585 62.300 -0.014 0.000 0.874 321 V CB 1.733 33.552 31.823 -0.008 0.000 0.985 321 V HN 0.867 nan 8.190 nan 0.000 0.438 322 G N 3.590 112.380 108.800 -0.016 0.000 2.364 322 G HA2 0.453 4.413 3.960 0.000 0.000 0.267 322 G HA3 0.453 4.413 3.960 0.000 0.000 0.267 322 G C 0.368 175.254 174.900 -0.022 0.000 1.233 322 G CA -0.298 44.790 45.100 -0.019 0.000 0.885 322 G HN 0.749 nan 8.290 nan 0.000 0.490 323 L N 2.011 123.216 121.223 -0.030 0.000 2.664 323 L HA 0.376 4.716 4.340 0.000 0.000 0.233 323 L C 1.340 178.178 176.870 -0.053 0.000 1.113 323 L CA 0.544 55.361 54.840 -0.039 0.000 0.896 323 L CB -0.345 41.687 42.059 -0.045 0.000 1.163 323 L HN 0.914 nan 8.230 nan 0.000 0.497 324 G N -0.338 108.433 108.800 -0.049 0.000 2.555 324 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 324 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 324 G C -0.467 174.395 174.900 -0.064 0.000 1.275 324 G CA -0.608 44.460 45.100 -0.053 0.000 0.871 324 G HN 0.131 nan 8.290 nan 0.000 0.603 325 D N -0.842 119.523 120.400 -0.058 0.000 2.737 325 D HA -0.085 4.555 4.640 0.000 0.000 0.233 325 D C 1.935 178.204 176.300 -0.053 0.000 1.155 325 D CA 3.420 57.384 54.000 -0.060 0.000 0.667 325 D CB -1.297 39.453 40.800 -0.083 0.000 1.060 325 D HN 2.433 nan 8.370 nan 0.000 0.427 326 G N -0.857 107.918 108.800 -0.040 0.000 2.257 326 G HA2 -0.379 3.581 3.960 0.000 0.000 0.267 326 G HA3 -0.379 3.581 3.960 0.000 0.000 0.267 326 G C 0.550 175.431 174.900 -0.031 0.000 0.984 326 G CA 0.410 45.492 45.100 -0.030 0.000 0.626 326 G HN 0.568 nan 8.290 nan 0.000 0.540 327 I N 1.734 122.275 120.570 -0.048 0.000 2.618 327 I HA 0.289 4.459 4.170 0.000 0.000 0.284 327 I C 0.835 176.933 176.117 -0.033 0.000 1.146 327 I CA 0.341 61.613 61.300 -0.047 0.000 1.425 327 I CB 0.667 38.610 38.000 -0.094 0.000 1.383 327 I HN 0.074 nan 8.210 nan 0.000 0.562 328 M N 4.946 124.535 119.600 -0.019 0.000 2.598 328 M HA 0.566 5.046 4.480 0.000 0.000 0.317 328 M C -0.560 175.734 176.300 -0.009 0.000 1.179 328 M CA -0.652 54.639 55.300 -0.015 0.000 0.936 328 M CB 2.114 34.705 32.600 -0.014 0.000 1.713 328 M HN 0.590 nan 8.290 nan 0.000 0.460 329 A N 2.040 124.858 122.820 -0.003 0.000 2.291 329 A HA 0.590 4.911 4.320 0.000 0.000 0.311 329 A C -1.084 176.507 177.584 0.012 0.000 1.224 329 A CA -0.676 51.371 52.037 0.016 0.000 0.821 329 A CB 0.421 19.436 19.000 0.026 0.000 1.172 329 A HN 0.694 nan 8.150 nan 0.000 0.494 330 D N 2.819 123.246 120.400 0.044 0.000 2.232 330 D HA 0.466 5.106 4.640 0.000 0.000 0.242 330 D C -0.248 176.072 176.300 0.034 0.000 1.093 330 D CA 0.409 54.421 54.000 0.020 0.000 0.845 330 D CB 1.378 42.259 40.800 0.134 0.000 1.124 330 D HN 0.514 nan 8.370 nan 0.000 0.467 331 M N 2.174 121.683 119.600 -0.152 0.000 2.404 331 M HA 0.413 4.894 4.480 0.000 0.000 0.338 331 M C -0.986 175.125 176.300 -0.315 0.000 1.150 331 M CA -0.626 54.622 55.300 -0.087 0.000 1.016 331 M CB 1.366 33.945 32.600 -0.034 0.000 1.672 331 M HN 0.299 nan 8.290 nan 0.000 0.448 332 Y N -0.725 119.635 120.300 0.099 0.000 2.698 332 Y HA 0.650 5.200 4.550 0.000 0.000 0.332 332 Y C -0.190 175.760 175.900 0.083 0.000 1.119 332 Y CA -1.044 57.120 58.100 0.107 0.000 1.109 332 Y CB 1.890 40.450 38.460 0.166 0.000 1.308 332 Y HN 0.420 nan 8.280 nan 0.000 0.499 333 T N 2.384 117.098 114.554 0.268 0.000 2.937 333 T HA 0.521 4.871 4.350 0.000 0.000 0.297 333 T C -1.126 173.680 174.700 0.176 0.000 0.991 333 T CA -0.550 61.653 62.100 0.171 0.000 0.990 333 T CB 0.475 69.410 68.868 0.111 0.000 0.991 333 T HN 0.317 nan 8.240 nan 0.000 0.440 334 L N 3.117 124.439 121.223 0.165 0.000 2.282 334 L HA 0.511 4.851 4.340 0.000 0.000 0.288 334 L C 0.130 177.070 176.870 0.116 0.000 1.033 334 L CA -0.588 54.348 54.840 0.160 0.000 0.807 334 L CB 1.476 43.667 42.059 0.220 0.000 1.209 334 L HN 0.594 nan 8.230 nan 0.000 0.423 335 T N 4.789 119.390 114.554 0.079 0.000 2.770 335 T HA 0.509 4.860 4.350 0.000 0.000 0.297 335 T C 0.008 174.716 174.700 0.014 0.000 0.997 335 T CA -0.258 61.873 62.100 0.051 0.000 0.949 335 T CB 0.499 69.392 68.868 0.042 0.000 0.941 335 T HN 0.261 nan 8.240 nan 0.000 0.457 336 I N 3.887 124.469 120.570 0.019 0.000 2.304 336 I HA 0.422 4.592 4.170 0.000 0.000 0.291 336 I C 0.613 176.728 176.117 -0.003 0.000 1.018 336 I CA -0.520 60.767 61.300 -0.023 0.000 1.260 336 I CB 0.780 38.794 38.000 0.024 0.000 1.390 336 I HN 0.273 nan 8.210 nan 0.000 0.475 337 R N 5.068 125.556 120.500 -0.021 0.000 2.562 337 R HA 0.544 4.884 4.340 0.000 0.000 0.298 337 R C -0.860 175.439 176.300 -0.001 0.000 0.961 337 R CA -0.711 55.387 56.100 -0.003 0.000 0.881 337 R CB 2.353 32.651 30.300 -0.004 0.000 1.159 337 R HN 0.594 nan 8.270 nan 0.000 0.450 338 E N 2.109 122.315 120.200 0.011 0.000 2.313 338 E HA 0.299 4.649 4.350 0.000 0.000 0.280 338 E C -1.381 175.229 176.600 0.016 0.000 0.898 338 E CA -0.610 55.800 56.400 0.016 0.000 0.803 338 E CB 1.576 31.291 29.700 0.026 0.000 1.286 338 E HN 0.768 nan 8.360 nan 0.000 0.401 339 A N 2.876 125.704 122.820 0.013 0.000 2.580 339 A HA 0.382 4.702 4.320 0.000 0.000 0.244 339 A C 1.317 178.910 177.584 0.014 0.000 1.045 339 A CA 1.354 53.398 52.037 0.012 0.000 0.761 339 A CB -0.560 18.445 19.000 0.010 0.000 0.962 339 A HN 1.323 nan 8.150 nan 0.000 0.512 340 G N 1.260 110.069 108.800 0.014 0.000 2.213 340 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 340 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 340 G C 0.120 175.031 174.900 0.017 0.000 0.991 340 G CA 0.392 45.501 45.100 0.015 0.000 0.629 340 G HN 0.913 nan 8.290 nan 0.000 0.517 341 Q N 0.049 119.861 119.800 0.020 0.000 2.359 341 Q HA 0.579 4.919 4.340 0.000 0.000 0.275 341 Q C -0.226 175.790 176.000 0.027 0.000 1.082 341 Q CA -0.685 55.133 55.803 0.024 0.000 0.849 341 Q CB 1.431 30.185 28.738 0.026 0.000 1.377 341 Q HN 0.380 nan 8.270 nan 0.000 0.452 342 K N 0.853 121.273 120.400 0.033 0.000 2.276 342 K HA 0.267 4.587 4.320 0.000 0.000 0.283 342 K C -0.328 176.300 176.600 0.047 0.000 1.044 342 K CA -0.044 56.268 56.287 0.041 0.000 0.944 342 K CB 0.551 33.082 32.500 0.051 0.000 1.012 342 K HN 0.384 nan 8.250 nan 0.000 0.472 343 T N 3.939 118.519 114.554 0.043 0.000 2.888 343 T HA 0.141 4.491 4.350 0.000 0.000 0.301 343 T C 0.141 174.881 174.700 0.066 0.000 1.001 343 T CA -0.016 62.110 62.100 0.044 0.000 1.147 343 T CB 0.167 69.054 68.868 0.032 0.000 0.931 343 T HN 0.235 nan 8.240 nan 0.000 0.541 344 I N 3.456 124.071 120.570 0.075 0.000 2.466 344 I HA 0.317 4.487 4.170 0.000 0.000 0.289 344 I C 0.451 176.629 176.117 0.101 0.000 1.026 344 I CA -0.808 60.559 61.300 0.111 0.000 1.078 344 I CB 1.805 39.880 38.000 0.125 0.000 1.249 344 I HN 0.681 nan 8.210 nan 0.000 0.429 345 S N 5.719 121.481 115.700 0.102 0.000 2.509 345 S HA 0.830 5.301 4.470 0.000 0.000 0.297 345 S C -0.518 174.151 174.600 0.115 0.000 1.118 345 S CA -0.661 57.593 58.200 0.091 0.000 1.074 345 S CB 2.256 65.491 63.200 0.058 0.000 1.038 345 S HN 0.279 nan 8.310 nan 0.000 0.498 346 V N 3.149 123.134 119.914 0.119 0.000 2.540 346 V HA 0.502 4.622 4.120 0.000 0.000 0.302 346 V C -2.667 173.492 176.094 0.108 0.000 1.035 346 V CA -2.151 60.221 62.300 0.120 0.000 0.873 346 V CB 1.721 33.620 31.823 0.127 0.000 0.992 346 V HN 0.749 nan 8.190 nan 0.000 0.428 347 P HA 0.350 nan 4.420 nan 0.000 0.287 347 P C -0.949 176.395 177.300 0.074 0.000 1.281 347 P CA -0.152 62.997 63.100 0.081 0.000 0.781 347 P CB 1.059 32.797 31.700 0.062 0.000 0.903 348 V N 5.045 125.021 119.914 0.103 0.000 2.459 348 V HA 0.340 4.460 4.120 0.000 0.000 0.295 348 V C 0.026 176.183 176.094 0.105 0.000 1.029 348 V CA -0.647 61.696 62.300 0.071 0.000 0.874 348 V CB 2.235 34.110 31.823 0.086 0.000 0.985 348 V HN 0.192 nan 8.190 nan 0.000 0.438 349 V N 4.616 124.551 119.914 0.036 0.000 2.350 349 V HA 0.390 4.510 4.120 0.000 0.000 0.285 349 V C -0.292 175.858 176.094 0.094 0.000 1.014 349 V CA -0.503 61.842 62.300 0.075 0.000 0.831 349 V CB 1.074 32.923 31.823 0.043 0.000 1.000 349 V HN 0.941 nan 8.190 nan 0.000 0.433 350 H N 4.221 123.335 119.070 0.074 0.000 2.505 350 H HA 0.660 5.216 4.556 0.000 0.000 0.338 350 H C -1.486 173.933 175.328 0.151 0.000 1.057 350 H CA -0.749 55.349 56.048 0.085 0.000 1.202 350 H CB 2.054 31.983 29.762 0.280 0.000 1.466 350 H HN 0.449 nan 8.280 nan 0.000 0.499 351 V N 5.498 125.472 119.914 0.101 0.000 2.347 351 V HA 0.182 4.303 4.120 0.000 0.000 0.280 351 V C 1.096 177.096 176.094 -0.157 0.000 1.021 351 V CA 0.247 62.550 62.300 0.005 0.000 0.847 351 V CB 1.216 33.172 31.823 0.223 0.000 0.990 351 V HN 1.063 nan 8.190 nan 0.000 0.444 352 G N 3.930 112.533 108.800 -0.329 0.000 2.662 352 G HA2 -0.058 3.902 3.960 0.000 0.000 0.212 352 G HA3 -0.058 3.902 3.960 0.000 0.000 0.212 352 G C 0.612 175.547 174.900 0.059 0.000 1.141 352 G CA 0.080 45.065 45.100 -0.193 0.000 0.797 352 G HN 0.762 nan 8.290 nan 0.000 0.531 353 N N -0.639 118.107 118.700 0.077 0.000 2.558 353 N HA 0.136 4.876 4.740 0.000 0.000 0.281 353 N C -0.728 174.906 175.510 0.206 0.000 1.219 353 N CA -0.936 52.183 53.050 0.116 0.000 0.942 353 N CB 0.185 38.707 38.487 0.059 0.000 1.241 353 N HN 0.225 nan 8.380 nan 0.000 0.511 354 W N 3.542 124.863 121.300 0.036 0.000 2.406 354 W HA 0.474 5.134 4.660 0.000 0.000 0.308 354 W C -2.692 173.861 176.519 0.058 0.000 0.965 354 W CA -2.967 54.402 57.345 0.040 0.000 1.589 354 W CB 0.512 29.996 29.460 0.040 0.000 1.417 354 W HN 0.036 nan 8.180 nan 0.000 0.415 355 P HA -0.065 nan 4.420 nan 0.000 0.267 355 P C 0.051 177.444 177.300 0.155 0.000 1.201 355 P CA 0.477 63.711 63.100 0.223 0.000 0.775 355 P CB 1.341 33.150 31.700 0.182 0.000 0.854 356 D N 0.142 120.577 120.400 0.058 0.000 2.361 356 D HA -0.010 4.630 4.640 0.000 0.000 0.239 356 D C 0.220 176.529 176.300 0.015 0.000 1.200 356 D CA -0.379 53.608 54.000 -0.021 0.000 0.915 356 D CB -0.066 40.704 40.800 -0.051 0.000 1.170 356 D HN 0.425 nan 8.370 nan 0.000 0.444 357 Q N -1.495 118.293 119.800 -0.021 0.000 2.461 357 Q HA -0.237 4.103 4.340 0.000 0.000 0.273 357 Q C -0.435 175.606 176.000 0.068 0.000 1.163 357 Q CA 1.275 57.081 55.803 0.004 0.000 0.929 357 Q CB -2.346 26.382 28.738 -0.015 0.000 1.334 357 Q HN 0.859 nan 8.270 nan 0.000 0.499 358 T N -4.127 110.514 114.554 0.145 0.000 2.883 358 T HA 0.844 5.194 4.350 0.000 0.000 0.296 358 T C -0.923 174.004 174.700 0.379 0.000 1.117 358 T CA -0.341 61.887 62.100 0.214 0.000 1.006 358 T CB 2.612 71.612 68.868 0.222 0.000 1.191 358 T HN 0.384 nan 8.240 nan 0.000 0.508 359 A N 1.464 124.444 122.820 0.265 0.000 2.356 359 A HA 0.780 5.100 4.320 0.000 0.000 0.310 359 A C 0.268 177.836 177.584 -0.026 0.000 1.075 359 A CA -0.659 51.528 52.037 0.249 0.000 0.746 359 A CB 1.133 20.225 19.000 0.153 0.000 1.221 359 A HN 1.745 nan 8.150 nan 0.000 0.443 360 V N 1.234 120.934 119.914 -0.357 0.000 3.083 360 V HA 0.679 4.799 4.120 0.000 0.000 0.306 360 V C 0.834 176.767 176.094 -0.268 0.000 1.077 360 V CA -0.089 61.912 62.300 -0.498 0.000 1.073 360 V CB 0.848 32.093 31.823 -0.965 0.000 1.081 360 V HN 1.438 nan 8.190 nan 0.000 0.474 361 S N 1.539 117.114 115.700 -0.209 0.000 2.572 361 S HA 0.029 4.499 4.470 0.000 0.000 0.267 361 S C 1.423 175.950 174.600 -0.121 0.000 1.361 361 S CA 0.227 58.350 58.200 -0.129 0.000 1.009 361 S CB 0.593 63.729 63.200 -0.107 0.000 0.888 361 S HN 1.879 nan 8.310 nan 0.000 0.553 362 S N -0.127 115.527 115.700 -0.076 0.000 2.428 362 S HA -0.130 4.341 4.470 0.000 0.000 0.230 362 S C 1.587 176.150 174.600 -0.063 0.000 1.014 362 S CA 0.879 59.044 58.200 -0.058 0.000 0.957 362 S CB -0.676 62.501 63.200 -0.039 0.000 0.784 362 S HN 0.838 nan 8.310 nan 0.000 0.499 363 E N 0.964 121.123 120.200 -0.068 0.000 2.051 363 E HA -0.110 4.240 4.350 0.000 0.000 0.192 363 E C 1.969 178.525 176.600 -0.073 0.000 0.991 363 E CA 1.498 57.861 56.400 -0.061 0.000 0.799 363 E CB -0.184 29.482 29.700 -0.058 0.000 0.748 363 E HN 0.463 nan 8.360 nan 0.000 0.449 364 V N 0.890 120.740 119.914 -0.107 0.000 2.261 364 V HA -0.271 3.850 4.120 0.000 0.000 0.246 364 V C 2.445 178.465 176.094 -0.124 0.000 1.047 364 V CA 2.255 64.476 62.300 -0.132 0.000 1.015 364 V CB -0.914 30.784 31.823 -0.209 0.000 0.642 364 V HN 0.363 nan 8.190 nan 0.000 0.446 365 T N -0.543 113.926 114.554 -0.141 0.000 2.737 365 T HA -0.298 4.052 4.350 0.000 0.000 0.269 365 T C 1.932 176.618 174.700 -0.023 0.000 1.040 365 T CA 2.017 64.068 62.100 -0.081 0.000 1.142 365 T CB -0.235 68.603 68.868 -0.050 0.000 0.861 365 T HN 0.461 nan 8.240 nan 0.000 0.456 366 K N 0.758 121.140 120.400 -0.030 0.000 2.103 366 K HA 0.086 4.406 4.320 0.000 0.000 0.204 366 K C 2.449 179.042 176.600 -0.011 0.000 1.052 366 K CA 0.981 57.259 56.287 -0.014 0.000 0.945 366 K CB -0.224 32.264 32.500 -0.020 0.000 0.722 366 K HN 0.290 nan 8.250 nan 0.000 0.443 367 A N 0.899 123.705 122.820 -0.023 0.000 1.929 367 A HA -0.087 4.233 4.320 0.000 0.000 0.216 367 A C 1.960 179.541 177.584 -0.005 0.000 1.176 367 A CA 0.968 52.995 52.037 -0.017 0.000 0.628 367 A CB -0.484 18.499 19.000 -0.028 0.000 0.816 367 A HN 0.361 nan 8.150 nan 0.000 0.444 368 L N -0.239 120.981 121.223 -0.003 0.000 2.141 368 L HA 0.016 4.356 4.340 0.000 0.000 0.209 368 L C 2.499 179.393 176.870 0.040 0.000 1.094 368 L CA 2.023 56.878 54.840 0.025 0.000 0.763 368 L CB -0.660 41.427 42.059 0.046 0.000 0.908 368 L HN 0.309 nan 8.230 nan 0.000 0.437 369 A N -1.652 121.189 122.820 0.035 0.000 1.968 369 A HA -0.108 4.212 4.320 0.000 0.000 0.217 369 A C 2.366 179.967 177.584 0.028 0.000 1.169 369 A CA 1.639 53.699 52.037 0.039 0.000 0.638 369 A CB -0.715 18.307 19.000 0.037 0.000 0.812 369 A HN 0.500 nan 8.150 nan 0.000 0.446 370 S N -0.509 115.203 115.700 0.019 0.000 2.368 370 S HA -0.098 4.373 4.470 0.000 0.000 0.224 370 S C 1.838 176.447 174.600 0.016 0.000 1.029 370 S CA 1.305 59.514 58.200 0.014 0.000 0.988 370 S CB -0.351 62.853 63.200 0.007 0.000 0.838 370 S HN 0.475 nan 8.310 nan 0.000 0.462 371 L N 1.902 123.135 121.223 0.017 0.000 2.083 371 L HA -0.008 4.332 4.340 0.000 0.000 0.209 371 L C 2.107 178.991 176.870 0.023 0.000 1.083 371 L CA 1.498 56.348 54.840 0.017 0.000 0.752 371 L CB -0.625 41.444 42.059 0.017 0.000 0.899 371 L HN 0.118 nan 8.230 nan 0.000 0.433 372 V N -0.385 119.545 119.914 0.028 0.000 2.358 372 V HA -0.244 3.876 4.120 0.000 0.000 0.246 372 V C 2.237 178.348 176.094 0.028 0.000 1.047 372 V CA 1.842 64.159 62.300 0.029 0.000 1.035 372 V CB -0.755 31.088 31.823 0.033 0.000 0.658 372 V HN 0.422 nan 8.190 nan 0.000 0.452 373 D N -0.383 120.033 120.400 0.027 0.000 2.117 373 D HA -0.172 4.469 4.640 0.000 0.000 0.198 373 D C 2.312 178.627 176.300 0.025 0.000 0.982 373 D CA 1.198 55.213 54.000 0.026 0.000 0.828 373 D CB -0.150 40.664 40.800 0.024 0.000 0.967 373 D HN 0.477 nan 8.370 nan 0.000 0.464 374 Q N -0.116 119.697 119.800 0.021 0.000 2.050 374 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 374 Q C 2.174 178.187 176.000 0.022 0.000 0.980 374 Q CA 1.643 57.457 55.803 0.019 0.000 0.840 374 Q CB -0.063 28.684 28.738 0.014 0.000 0.898 374 Q HN 0.189 nan 8.270 nan 0.000 0.424 375 T N 0.535 115.104 114.554 0.024 0.000 2.652 375 T HA -0.204 4.147 4.350 0.000 0.000 0.267 375 T C 1.849 176.570 174.700 0.036 0.000 1.039 375 T CA 1.325 63.442 62.100 0.028 0.000 1.153 375 T CB -0.457 68.429 68.868 0.029 0.000 0.863 375 T HN 0.423 nan 8.240 nan 0.000 0.428 376 A N 1.277 124.120 122.820 0.039 0.000 1.908 376 A HA -0.151 4.169 4.320 0.000 0.000 0.218 376 A C 2.210 179.826 177.584 0.053 0.000 1.181 376 A CA 2.075 54.142 52.037 0.050 0.000 0.627 376 A CB -0.672 18.354 19.000 0.043 0.000 0.818 376 A HN 0.472 nan 8.150 nan 0.000 0.445 377 E N -0.440 119.784 120.200 0.040 0.000 2.077 377 E HA -0.121 4.229 4.350 0.000 0.000 0.193 377 E C 2.081 178.702 176.600 0.036 0.000 0.989 377 E CA 1.989 58.411 56.400 0.037 0.000 0.800 377 E CB -0.504 29.213 29.700 0.027 0.000 0.746 377 E HN 0.546 nan 8.360 nan 0.000 0.452 378 T N 0.104 114.675 114.554 0.028 0.000 2.708 378 T HA -0.164 4.186 4.350 0.000 0.000 0.266 378 T C 1.803 176.513 174.700 0.017 0.000 1.037 378 T CA 1.746 63.857 62.100 0.018 0.000 1.146 378 T CB -0.298 68.577 68.868 0.011 0.000 0.865 378 T HN 0.039 nan 8.240 nan 0.000 0.435 379 K N 1.354 121.773 120.400 0.031 0.000 2.097 379 K HA 0.012 4.332 4.320 0.000 0.000 0.206 379 K C 2.325 178.981 176.600 0.093 0.000 1.049 379 K CA 1.215 57.522 56.287 0.033 0.000 0.933 379 K CB -0.223 32.324 32.500 0.079 0.000 0.717 379 K HN 0.199 nan 8.250 nan 0.000 0.442 380 R N 0.247 120.827 120.500 0.134 0.000 2.081 380 R HA -0.158 4.183 4.340 0.000 0.000 0.235 380 R C 1.953 178.333 176.300 0.134 0.000 1.131 380 R CA 1.914 58.124 56.100 0.184 0.000 0.960 380 R CB -0.487 29.880 30.300 0.113 0.000 0.856 380 R HN 0.280 nan 8.270 nan 0.000 0.436 381 N N 0.280 119.020 118.700 0.067 0.000 2.149 381 N HA -0.225 4.515 4.740 0.000 0.000 0.188 381 N C 1.821 177.342 175.510 0.018 0.000 1.019 381 N CA 1.740 54.813 53.050 0.039 0.000 0.857 381 N CB -0.161 38.337 38.487 0.019 0.000 0.997 381 N HN 0.204 nan 8.380 nan 0.000 0.426 382 M N -0.379 119.203 119.600 -0.030 0.000 2.067 382 M HA -0.183 4.297 4.480 0.000 0.000 0.260 382 M C 1.240 177.474 176.300 -0.110 0.000 1.069 382 M CA 1.665 56.896 55.300 -0.116 0.000 1.117 382 M CB -0.977 31.483 32.600 -0.234 0.000 1.334 382 M HN 0.309 nan 8.290 nan 0.000 0.407 383 Y N 0.778 121.086 120.300 0.012 0.000 2.315 383 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 383 Y C 2.373 178.278 175.900 0.010 0.000 1.154 383 Y CA 1.505 59.612 58.100 0.012 0.000 1.229 383 Y CB -0.265 38.203 38.460 0.013 0.000 0.980 383 Y HN 0.421 nan 8.280 nan 0.000 0.540 384 E N -0.582 119.706 120.200 0.146 0.000 2.158 384 E HA -0.141 4.210 4.350 0.000 0.000 0.191 384 E C 2.258 178.890 176.600 0.054 0.000 0.982 384 E CA 1.191 57.644 56.400 0.087 0.000 0.823 384 E CB -0.127 29.613 29.700 0.066 0.000 0.766 384 E HN 0.454 nan 8.360 nan 0.000 0.468 385 S N 0.744 116.465 115.700 0.034 0.000 2.481 385 S HA -0.009 4.462 4.470 0.000 0.000 0.231 385 S C 1.594 176.205 174.600 0.018 0.000 0.996 385 S CA 0.553 58.763 58.200 0.017 0.000 0.942 385 S CB 0.076 63.276 63.200 -0.001 0.000 0.768 385 S HN 0.021 nan 8.310 nan 0.000 0.520 386 K N 0.905 121.324 120.400 0.031 0.000 2.374 386 K HA 0.244 4.564 4.320 0.000 0.000 0.196 386 K C 1.128 177.761 176.600 0.055 0.000 1.023 386 K CA 0.510 56.819 56.287 0.036 0.000 1.103 386 K CB -0.146 32.377 32.500 0.039 0.000 0.848 386 K HN 0.537 nan 8.250 nan 0.000 0.528 387 G N 2.688 111.523 108.800 0.057 0.000 2.323 387 G HA2 -0.276 3.685 3.960 0.000 0.000 0.292 387 G HA3 -0.276 3.685 3.960 0.000 0.000 0.292 387 G C 0.150 175.087 174.900 0.061 0.000 1.040 387 G CA 0.729 45.859 45.100 0.050 0.000 0.942 387 G HN 0.321 nan 8.290 nan 0.000 0.506 388 S N -0.601 115.156 115.700 0.096 0.000 2.573 388 S HA 0.426 4.896 4.470 0.000 0.000 0.277 388 S C 1.872 176.494 174.600 0.036 0.000 1.346 388 S CA 0.767 59.022 58.200 0.093 0.000 1.034 388 S CB 0.592 63.889 63.200 0.161 0.000 0.879 388 S HN 1.564 nan 8.310 nan 0.000 0.528 389 S N 3.012 118.719 115.700 0.013 0.000 2.603 389 S HA 0.189 4.659 4.470 0.000 0.000 0.220 389 S C 1.408 175.990 174.600 -0.029 0.000 0.967 389 S CA 0.227 58.424 58.200 -0.005 0.000 0.920 389 S CB -0.125 63.073 63.200 -0.004 0.000 0.773 389 S HN 0.823 nan 8.310 nan 0.000 0.529 390 A N 1.714 124.500 122.820 -0.057 0.000 2.081 390 A HA 0.268 4.589 4.320 0.000 0.000 0.214 390 A C 2.195 179.741 177.584 -0.064 0.000 1.158 390 A CA 0.768 52.751 52.037 -0.091 0.000 0.724 390 A CB -0.757 18.128 19.000 -0.191 0.000 0.826 390 A HN 0.906 nan 8.150 nan 0.000 0.463 391 V N -2.890 117.005 119.914 -0.032 0.000 2.720 391 V HA 0.003 4.123 4.120 0.000 0.000 0.256 391 V C 2.076 178.162 176.094 -0.013 0.000 1.082 391 V CA 1.803 64.097 62.300 -0.010 0.000 1.101 391 V CB -0.998 30.835 31.823 0.018 0.000 0.693 391 V HN 0.431 nan 8.190 nan 0.000 0.479 392 A N -0.349 122.460 122.820 -0.018 0.000 2.220 392 A HA 0.164 4.484 4.320 0.000 0.000 0.211 392 A C 1.049 178.615 177.584 -0.030 0.000 1.176 392 A CA 0.545 52.570 52.037 -0.019 0.000 0.834 392 A CB -0.208 18.783 19.000 -0.015 0.000 0.868 392 A HN 0.529 nan 8.150 nan 0.000 0.488 393 D N 0.172 120.548 120.400 -0.039 0.000 2.317 393 D HA 0.198 4.838 4.640 0.000 0.000 0.234 393 D C -0.235 176.029 176.300 -0.060 0.000 1.112 393 D CA -0.328 53.640 54.000 -0.052 0.000 0.840 393 D CB 0.780 41.548 40.800 -0.054 0.000 1.078 393 D HN 0.060 nan 8.370 nan 0.000 0.486 394 D N 1.408 121.765 120.400 -0.072 0.000 2.371 394 D HA -0.111 4.529 4.640 0.000 0.000 0.221 394 D C 1.380 177.610 176.300 -0.118 0.000 0.986 394 D CA 0.544 54.497 54.000 -0.079 0.000 0.899 394 D CB 0.390 41.142 40.800 -0.079 0.000 0.902 394 D HN 0.426 nan 8.370 nan 0.000 0.530 395 S N -1.033 114.574 115.700 -0.156 0.000 2.575 395 S HA 0.124 4.594 4.470 0.000 0.000 0.215 395 S C 0.783 175.375 174.600 -0.013 0.000 0.966 395 S CA -0.192 57.862 58.200 -0.243 0.000 0.911 395 S CB 0.726 63.717 63.200 -0.348 0.000 0.780 395 S HN -0.005 nan 8.310 nan 0.000 0.514 396 K N -0.153 120.235 120.400 -0.020 0.000 2.346 396 K HA 0.588 4.908 4.320 0.000 0.000 0.238 396 K C -0.773 175.811 176.600 -0.027 0.000 1.039 396 K CA -1.180 55.102 56.287 -0.009 0.000 0.861 396 K CB 0.747 33.214 32.500 -0.054 0.000 1.278 396 K HN -0.054 nan 8.250 nan 0.000 0.460 397 L N 0.377 121.565 121.223 -0.059 0.000 3.865 397 L HA -0.226 4.114 4.340 0.000 0.000 0.408 397 L C -0.734 176.136 176.870 0.001 0.000 1.209 397 L CA 1.098 55.905 54.840 -0.055 0.000 0.940 397 L CB -1.543 40.481 42.059 -0.057 0.000 1.971 397 L HN 0.582 nan 8.230 nan 0.000 0.899 398 R N 0.125 120.638 120.500 0.021 0.000 2.407 398 R HA 0.524 4.864 4.340 0.000 0.000 0.303 398 R C -2.190 174.128 176.300 0.030 0.000 0.981 398 R CA -1.807 54.319 56.100 0.043 0.000 0.905 398 R CB 0.870 31.224 30.300 0.090 0.000 1.099 398 R HN -0.095 nan 8.270 nan 0.000 0.459 399 P HA 0.001 nan 4.420 nan 0.000 0.267 399 P C -0.793 176.512 177.300 0.009 0.000 1.205 399 P CA -0.015 63.097 63.100 0.020 0.000 0.765 399 P CB 0.728 32.442 31.700 0.024 0.000 0.828 400 V N 5.748 125.658 119.914 -0.007 0.000 2.435 400 V HA 0.453 4.574 4.120 0.000 0.000 0.290 400 V C 0.374 176.452 176.094 -0.025 0.000 1.030 400 V CA -0.250 62.041 62.300 -0.015 0.000 0.881 400 V CB 1.105 32.910 31.823 -0.029 0.000 0.983 400 V HN 0.373 nan 8.190 nan 0.000 0.445 401 I N 4.808 125.371 120.570 -0.011 0.000 2.686 401 I HA 0.694 4.864 4.170 0.000 0.000 0.295 401 I C -0.866 175.260 176.117 0.014 0.000 1.114 401 I CA -0.430 60.842 61.300 -0.047 0.000 1.038 401 I CB 2.351 40.337 38.000 -0.023 0.000 1.238 401 I HN 1.002 nan 8.210 nan 0.000 0.420 402 H N 3.286 122.320 119.070 -0.060 0.000 3.068 402 H HA 0.669 5.225 4.556 0.000 0.000 0.342 402 H C -0.906 174.391 175.328 -0.053 0.000 1.284 402 H CA -1.097 54.916 56.048 -0.058 0.000 1.181 402 H CB 0.840 30.562 29.762 -0.068 0.000 1.898 402 H HN 0.693 nan 8.280 nan 0.000 0.540 403 C N 1.347 120.771 119.300 0.206 0.000 2.767 403 C HA 0.590 5.050 4.460 0.000 0.000 0.072 403 C C 1.814 177.013 174.990 0.349 0.000 2.295 403 C CA 0.121 59.225 59.018 0.144 0.000 1.569 403 C CB 0.218 27.908 27.740 -0.084 0.000 2.527 403 C HN 0.956 nan 8.230 nan 0.000 0.390 404 R N 0.529 121.137 120.500 0.179 0.000 2.084 404 R HA 0.342 4.682 4.340 0.000 0.000 0.209 404 R C 2.021 178.458 176.300 0.227 0.000 1.173 404 R CA 1.117 57.343 56.100 0.210 0.000 1.053 404 R CB -0.342 30.008 30.300 0.082 0.000 0.948 404 R HN 0.699 nan 8.270 nan 0.000 0.460 405 A N -0.367 122.538 122.820 0.143 0.000 2.095 405 A HA 0.258 4.578 4.320 0.000 0.000 0.212 405 A C 1.160 178.789 177.584 0.075 0.000 1.162 405 A CA 0.763 52.895 52.037 0.159 0.000 0.753 405 A CB 0.187 19.131 19.000 -0.093 0.000 0.840 405 A HN 0.583 nan 8.150 nan 0.000 0.468 406 G N -0.916 107.912 108.800 0.045 0.000 2.182 406 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 406 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 406 G C 0.765 175.665 174.900 0.000 0.000 1.042 406 G CA 0.883 46.004 45.100 0.034 0.000 0.775 406 G HN 1.651 nan 8.290 nan 0.000 0.501 407 V N -4.641 115.254 119.914 -0.031 0.000 3.368 407 V HA 0.647 4.767 4.120 0.000 0.000 0.255 407 V C 1.910 177.976 176.094 -0.046 0.000 1.466 407 V CA 1.466 63.746 62.300 -0.035 0.000 1.095 407 V CB -0.209 31.586 31.823 -0.047 0.000 0.899 407 V HN 0.879 nan 8.190 nan 0.000 0.440 408 G N 0.884 109.638 108.800 -0.077 0.000 2.682 408 G HA2 0.070 4.030 3.960 0.000 0.000 0.221 408 G HA3 0.070 4.030 3.960 0.000 0.000 0.221 408 G C 1.474 176.315 174.900 -0.098 0.000 1.386 408 G CA 0.482 45.536 45.100 -0.077 0.000 0.909 408 G HN 0.341 nan 8.290 nan 0.000 0.558 409 R N -0.085 120.275 120.500 -0.233 0.000 2.096 409 R HA -0.027 4.313 4.340 0.000 0.000 0.235 409 R C 2.782 178.913 176.300 -0.283 0.000 1.127 409 R CA 1.711 57.531 56.100 -0.467 0.000 0.968 409 R CB -0.557 29.140 30.300 -1.005 0.000 0.861 409 R HN 0.301 nan 8.270 nan 0.000 0.440 410 T N 0.622 115.074 114.554 -0.169 0.000 2.788 410 T HA -0.117 4.233 4.350 0.000 0.000 0.268 410 T C 1.902 176.594 174.700 -0.013 0.000 1.044 410 T CA 1.358 63.415 62.100 -0.073 0.000 1.139 410 T CB -0.167 68.683 68.868 -0.030 0.000 0.867 410 T HN 0.387 nan 8.240 nan 0.000 0.454 411 A N 1.003 123.819 122.820 -0.007 0.000 1.930 411 A HA -0.131 4.189 4.320 0.000 0.000 0.217 411 A C 2.249 179.866 177.584 0.055 0.000 1.175 411 A CA 1.685 53.736 52.037 0.024 0.000 0.627 411 A CB -0.657 18.354 19.000 0.018 0.000 0.815 411 A HN 0.535 nan 8.150 nan 0.000 0.443 412 Q N -0.992 118.859 119.800 0.084 0.000 2.050 412 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 412 Q C 2.005 178.099 176.000 0.157 0.000 0.980 412 Q CA 1.678 57.572 55.803 0.151 0.000 0.840 412 Q CB -0.221 28.685 28.738 0.281 0.000 0.898 412 Q HN 0.547 nan 8.270 nan 0.000 0.424 413 L N 0.605 121.929 121.223 0.168 0.000 2.027 413 L HA -0.136 4.204 4.340 0.000 0.000 0.206 413 L C 1.974 178.896 176.870 0.088 0.000 1.074 413 L CA 1.589 56.517 54.840 0.148 0.000 0.745 413 L CB -0.526 41.619 42.059 0.143 0.000 0.898 413 L HN 0.317 nan 8.230 nan 0.000 0.433 414 I N -0.377 120.232 120.570 0.065 0.000 2.127 414 I HA -0.258 3.912 4.170 0.000 0.000 0.241 414 I C 2.523 178.671 176.117 0.051 0.000 1.075 414 I CA 1.454 62.784 61.300 0.050 0.000 1.334 414 I CB -1.253 36.771 38.000 0.040 0.000 1.040 414 I HN 0.432 nan 8.210 nan 0.000 0.405 415 G N 0.519 109.352 108.800 0.055 0.000 2.469 415 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 415 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 415 G C 1.815 176.745 174.900 0.051 0.000 1.150 415 G CA 0.994 46.125 45.100 0.052 0.000 0.763 415 G HN 0.526 nan 8.290 nan 0.000 0.561 416 A N 0.307 123.162 122.820 0.058 0.000 1.930 416 A HA 0.142 4.462 4.320 0.000 0.000 0.217 416 A C 2.449 180.058 177.584 0.042 0.000 1.175 416 A CA 1.612 53.678 52.037 0.050 0.000 0.627 416 A CB -0.291 18.744 19.000 0.058 0.000 0.815 416 A HN 0.392 nan 8.150 nan 0.000 0.443 417 M N -1.037 118.590 119.600 0.045 0.000 2.175 417 M HA -0.172 4.308 4.480 0.000 0.000 0.264 417 M C 2.273 178.592 176.300 0.033 0.000 1.063 417 M CA 1.159 56.482 55.300 0.038 0.000 1.119 417 M CB -0.626 31.998 32.600 0.039 0.000 1.377 417 M HN 0.551 nan 8.290 nan 0.000 0.415 418 C N 0.372 119.692 119.300 0.034 0.000 2.429 418 C HA -0.138 4.323 4.460 0.000 0.000 0.277 418 C C 2.753 177.760 174.990 0.028 0.000 1.262 418 C CA 0.858 59.894 59.018 0.031 0.000 1.733 418 C CB -0.837 26.922 27.740 0.032 0.000 2.010 418 C HN 0.573 nan 8.230 nan 0.000 0.483 419 M N 0.514 120.132 119.600 0.029 0.000 2.460 419 M HA -0.126 4.354 4.480 0.000 0.000 0.263 419 M C 1.781 178.094 176.300 0.021 0.000 1.071 419 M CA 1.188 56.504 55.300 0.026 0.000 1.096 419 M CB -0.936 31.680 32.600 0.027 0.000 1.408 419 M HN 0.566 nan 8.290 nan 0.000 0.463 420 N N 0.208 118.921 118.700 0.022 0.000 2.250 420 N HA -0.088 4.652 4.740 0.000 0.000 0.181 420 N C 0.452 175.972 175.510 0.018 0.000 1.017 420 N CA 0.150 53.211 53.050 0.018 0.000 0.866 420 N CB 0.291 38.790 38.487 0.020 0.000 0.985 420 N HN 0.205 nan 8.380 nan 0.000 0.429 421 D N 0.732 121.143 120.400 0.020 0.000 2.412 421 D HA -0.032 4.608 4.640 0.000 0.000 0.257 421 D C 0.626 176.936 176.300 0.016 0.000 1.217 421 D CA 0.113 54.124 54.000 0.018 0.000 0.897 421 D CB 0.839 41.650 40.800 0.020 0.000 1.132 421 D HN 0.217 nan 8.370 nan 0.000 0.493 422 S N 3.373 119.081 115.700 0.014 0.000 2.660 422 S HA 0.005 4.475 4.470 0.000 0.000 0.228 422 S C 1.269 175.877 174.600 0.013 0.000 0.966 422 S CA 0.142 58.350 58.200 0.013 0.000 0.940 422 S CB 0.130 63.336 63.200 0.011 0.000 0.773 422 S HN 0.476 nan 8.310 nan 0.000 0.535 423 R N 0.738 121.246 120.500 0.013 0.000 2.365 423 R HA 0.278 4.618 4.340 0.000 0.000 0.223 423 R C 0.208 176.516 176.300 0.013 0.000 0.899 423 R CA -0.045 56.062 56.100 0.012 0.000 1.059 423 R CB 0.033 30.339 30.300 0.011 0.000 1.086 423 R HN 0.287 nan 8.270 nan 0.000 0.522 424 N N 1.201 119.910 118.700 0.015 0.000 2.389 424 N HA 0.049 4.789 4.740 0.000 0.000 0.237 424 N C -0.676 174.845 175.510 0.018 0.000 1.148 424 N CA 0.171 53.231 53.050 0.017 0.000 0.854 424 N CB 0.636 39.135 38.487 0.020 0.000 1.115 424 N HN -0.009 nan 8.380 nan 0.000 0.492 425 S N 1.456 117.166 115.700 0.016 0.000 2.546 425 S HA -0.009 4.461 4.470 0.000 0.000 0.290 425 S C 0.919 175.530 174.600 0.017 0.000 1.290 425 S CA -0.076 58.135 58.200 0.018 0.000 1.069 425 S CB 0.805 64.014 63.200 0.015 0.000 0.846 425 S HN 0.263 nan 8.310 nan 0.000 0.495 426 Q N -1.764 118.048 119.800 0.021 0.000 2.342 426 Q HA -0.197 4.143 4.340 0.000 0.000 0.196 426 Q C -0.419 175.592 176.000 0.018 0.000 0.629 426 Q CA 0.517 56.331 55.803 0.019 0.000 1.365 426 Q CB -1.798 26.948 28.738 0.013 0.000 1.406 426 Q HN 0.698 nan 8.270 nan 0.000 0.840 427 L N 2.155 123.390 121.223 0.021 0.000 2.315 427 L HA 0.355 4.695 4.340 0.000 0.000 0.283 427 L C 0.724 177.609 176.870 0.026 0.000 1.089 427 L CA 0.385 55.238 54.840 0.021 0.000 0.833 427 L CB 0.927 42.999 42.059 0.022 0.000 1.170 427 L HN 0.243 nan 8.230 nan 0.000 0.442 428 S N 3.421 119.134 115.700 0.021 0.000 2.645 428 S HA 0.263 4.733 4.470 0.000 0.000 0.266 428 S C 1.182 175.799 174.600 0.030 0.000 1.258 428 S CA -0.456 57.758 58.200 0.024 0.000 0.990 428 S CB 1.282 64.488 63.200 0.009 0.000 0.967 428 S HN 0.451 nan 8.310 nan 0.000 0.556 429 V N 0.983 120.919 119.914 0.036 0.000 2.515 429 V HA -0.109 4.011 4.120 0.000 0.000 0.250 429 V C 2.731 178.842 176.094 0.029 0.000 1.058 429 V CA 2.163 64.488 62.300 0.041 0.000 1.064 429 V CB -1.117 30.738 31.823 0.055 0.000 0.675 429 V HN 1.020 nan 8.190 nan 0.000 0.461 430 E N -0.082 120.129 120.200 0.019 0.000 2.072 430 E HA -0.244 4.107 4.350 0.000 0.000 0.191 430 E C 1.865 178.474 176.600 0.015 0.000 0.985 430 E CA 1.439 57.847 56.400 0.013 0.000 0.801 430 E CB -0.021 29.682 29.700 0.004 0.000 0.750 430 E HN 0.589 nan 8.360 nan 0.000 0.452 431 D N 0.302 120.711 120.400 0.015 0.000 2.092 431 D HA -0.201 4.439 4.640 0.000 0.000 0.193 431 D C 2.113 178.425 176.300 0.020 0.000 0.994 431 D CA 1.253 55.263 54.000 0.016 0.000 0.828 431 D CB -0.263 40.546 40.800 0.015 0.000 0.963 431 D HN 0.287 nan 8.370 nan 0.000 0.450 432 M N 0.364 119.979 119.600 0.025 0.000 2.163 432 M HA -0.198 4.283 4.480 0.000 0.000 0.258 432 M C 2.480 178.797 176.300 0.029 0.000 1.071 432 M CA 1.367 56.684 55.300 0.028 0.000 1.093 432 M CB -0.510 32.110 32.600 0.034 0.000 1.285 432 M HN -0.091 nan 8.290 nan 0.000 0.420 433 V N -0.420 119.511 119.914 0.029 0.000 2.343 433 V HA -0.238 3.882 4.120 0.000 0.000 0.247 433 V C 2.378 178.488 176.094 0.026 0.000 1.051 433 V CA 1.994 64.310 62.300 0.028 0.000 1.036 433 V CB -0.805 31.035 31.823 0.027 0.000 0.654 433 V HN 0.439 nan 8.190 nan 0.000 0.451 434 S N -0.339 115.375 115.700 0.022 0.000 2.359 434 S HA -0.334 4.136 4.470 0.000 0.000 0.222 434 S C 2.020 176.633 174.600 0.022 0.000 1.038 434 S CA 2.028 60.240 58.200 0.020 0.000 1.051 434 S CB -0.435 62.774 63.200 0.015 0.000 0.944 434 S HN 0.673 nan 8.310 nan 0.000 0.433 435 Q N 0.107 119.920 119.800 0.021 0.000 2.135 435 Q HA -0.081 4.260 4.340 0.000 0.000 0.204 435 Q C 2.257 178.274 176.000 0.028 0.000 0.981 435 Q CA 1.255 57.071 55.803 0.022 0.000 0.856 435 Q CB -0.278 28.473 28.738 0.022 0.000 0.902 435 Q HN 0.551 nan 8.270 nan 0.000 0.425 436 M N -0.305 119.313 119.600 0.031 0.000 2.132 436 M HA -0.136 4.344 4.480 0.000 0.000 0.263 436 M C 2.079 178.403 176.300 0.039 0.000 1.065 436 M CA 1.430 56.751 55.300 0.035 0.000 1.122 436 M CB -0.109 32.511 32.600 0.033 0.000 1.365 436 M HN 0.112 nan 8.290 nan 0.000 0.411 437 R N -0.459 120.064 120.500 0.038 0.000 2.092 437 R HA -0.057 4.283 4.340 0.000 0.000 0.231 437 R C 2.026 178.359 176.300 0.055 0.000 1.119 437 R CA 1.074 57.203 56.100 0.048 0.000 0.970 437 R CB -0.402 29.923 30.300 0.041 0.000 0.864 437 R HN 0.231 nan 8.270 nan 0.000 0.440 438 V N 1.005 120.940 119.914 0.036 0.000 2.809 438 V HA -0.168 3.952 4.120 0.000 0.000 0.256 438 V C 1.764 177.866 176.094 0.015 0.000 1.080 438 V CA 1.547 63.860 62.300 0.020 0.000 1.102 438 V CB -0.313 31.515 31.823 0.009 0.000 0.705 438 V HN 0.346 nan 8.190 nan 0.000 0.475 439 Q N -1.083 118.735 119.800 0.030 0.000 2.356 439 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 439 Q C 2.037 178.068 176.000 0.051 0.000 0.901 439 Q CA 0.314 56.138 55.803 0.035 0.000 0.938 439 Q CB 0.556 29.320 28.738 0.043 0.000 1.081 439 Q HN 0.589 nan 8.270 nan 0.000 0.517 440 R N 0.060 120.602 120.500 0.071 0.000 4.480 440 R HA 0.083 4.423 4.340 0.000 0.000 0.131 440 R C -0.963 175.445 176.300 0.179 0.000 1.015 440 R CA 0.894 57.051 56.100 0.096 0.000 0.941 440 R CB 0.788 31.127 30.300 0.064 0.000 1.426 440 R HN 0.241 nan 8.270 nan 0.000 0.435 441 N N -2.134 116.654 118.700 0.147 0.000 3.171 441 N HA 0.141 4.881 4.740 0.000 0.000 0.239 441 N C 0.045 175.611 175.510 0.093 0.000 1.275 441 N CA -0.192 52.966 53.050 0.180 0.000 0.920 441 N CB 0.785 39.326 38.487 0.089 0.000 1.554 441 N HN 0.162 nan 8.380 nan 0.000 0.504 442 G N -0.032 108.825 108.800 0.095 0.000 2.601 442 G HA2 -0.109 3.851 3.960 0.000 0.000 0.214 442 G HA3 -0.109 3.851 3.960 0.000 0.000 0.214 442 G C 0.511 175.422 174.900 0.018 0.000 1.132 442 G CA 0.729 45.861 45.100 0.052 0.000 0.761 442 G HN 0.625 nan 8.290 nan 0.000 0.550 443 I N 0.214 120.786 120.570 0.003 0.000 3.427 443 I HA 0.158 4.328 4.170 0.000 0.000 0.288 443 I C 1.014 177.122 176.117 -0.014 0.000 1.249 443 I CA -0.134 61.154 61.300 -0.020 0.000 1.421 443 I CB -0.797 37.173 38.000 -0.050 0.000 1.086 443 I HN 0.107 nan 8.210 nan 0.000 0.448 444 M N 2.190 121.792 119.600 0.003 0.000 2.394 444 M HA -0.064 4.416 4.480 0.000 0.000 0.394 444 M C 0.453 176.757 176.300 0.008 0.000 1.611 444 M CA 0.789 56.094 55.300 0.007 0.000 0.941 444 M CB -0.669 31.944 32.600 0.022 0.000 2.094 444 M HN 0.037 nan 8.290 nan 0.000 0.485 445 V N 3.421 123.338 119.914 0.004 0.000 5.149 445 V HA -0.233 3.887 4.120 0.000 0.000 0.365 445 V C 1.119 177.215 176.094 0.003 0.000 0.607 445 V CA 0.906 63.214 62.300 0.014 0.000 1.433 445 V CB -1.723 30.115 31.823 0.026 0.000 1.723 445 V HN 1.006 nan 8.190 nan 0.000 0.491 446 Q N 2.638 122.432 119.800 -0.011 0.000 1.922 446 Q HA -0.047 4.293 4.340 0.000 0.000 0.201 446 Q C 1.157 177.152 176.000 -0.009 0.000 0.979 446 Q CA 1.060 56.849 55.803 -0.024 0.000 0.841 446 Q CB 0.277 28.983 28.738 -0.052 0.000 0.903 446 Q HN 0.709 nan 8.270 nan 0.000 0.431 447 K N 2.104 122.505 120.400 0.002 0.000 2.382 447 K HA -0.005 4.316 4.320 0.000 0.000 0.275 447 K C 0.587 177.203 176.600 0.026 0.000 1.009 447 K CA 0.120 56.416 56.287 0.015 0.000 0.970 447 K CB 0.507 33.026 32.500 0.031 0.000 0.934 447 K HN 0.302 nan 8.250 nan 0.000 0.479 448 D N 2.240 122.653 120.400 0.023 0.000 2.178 448 D HA -0.128 4.513 4.640 0.000 0.000 0.202 448 D C 1.154 177.474 176.300 0.035 0.000 0.974 448 D CA 1.289 55.304 54.000 0.026 0.000 0.841 448 D CB 0.378 41.190 40.800 0.020 0.000 0.953 448 D HN 0.486 nan 8.370 nan 0.000 0.478 449 E N 0.746 120.969 120.200 0.039 0.000 2.204 449 E HA -0.151 4.199 4.350 0.000 0.000 0.195 449 E C 2.089 178.725 176.600 0.059 0.000 0.990 449 E CA 0.759 57.185 56.400 0.045 0.000 0.821 449 E CB -0.074 29.655 29.700 0.048 0.000 0.750 449 E HN 0.429 nan 8.360 nan 0.000 0.477 450 Q N -0.386 119.457 119.800 0.072 0.000 2.062 450 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 450 Q C 2.127 178.170 176.000 0.072 0.000 0.967 450 Q CA 0.759 56.618 55.803 0.094 0.000 0.832 450 Q CB -0.164 28.636 28.738 0.102 0.000 0.899 450 Q HN 0.221 nan 8.270 nan 0.000 0.442 451 L N 1.512 122.768 121.223 0.055 0.000 2.191 451 L HA -0.178 4.163 4.340 0.000 0.000 0.212 451 L C 1.280 178.179 176.870 0.048 0.000 1.103 451 L CA 1.766 56.635 54.840 0.049 0.000 0.769 451 L CB -0.311 41.772 42.059 0.040 0.000 0.908 451 L HN 0.075 nan 8.230 nan 0.000 0.438 452 D N -1.015 119.411 120.400 0.044 0.000 2.178 452 D HA -0.129 4.511 4.640 0.000 0.000 0.202 452 D C 2.303 178.622 176.300 0.032 0.000 0.974 452 D CA 1.377 55.399 54.000 0.037 0.000 0.841 452 D CB -0.022 40.796 40.800 0.030 0.000 0.953 452 D HN 0.281 nan 8.370 nan 0.000 0.478 453 V N 0.741 120.676 119.914 0.035 0.000 2.453 453 V HA -0.165 3.956 4.120 0.000 0.000 0.247 453 V C 2.542 178.653 176.094 0.028 0.000 1.048 453 V CA 0.949 63.263 62.300 0.024 0.000 1.049 453 V CB -0.327 31.514 31.823 0.030 0.000 0.672 453 V HN 0.209 nan 8.190 nan 0.000 0.457 454 L N -0.678 120.571 121.223 0.044 0.000 2.056 454 L HA -0.147 4.193 4.340 0.000 0.000 0.207 454 L C 2.365 179.264 176.870 0.049 0.000 1.078 454 L CA 1.575 56.443 54.840 0.047 0.000 0.749 454 L CB -0.497 41.595 42.059 0.055 0.000 0.901 454 L HN 0.257 nan 8.230 nan 0.000 0.433 455 I N -0.005 120.599 120.570 0.056 0.000 2.226 455 I HA -0.314 3.856 4.170 0.000 0.000 0.245 455 I C 2.724 178.867 176.117 0.044 0.000 1.100 455 I CA 1.358 62.707 61.300 0.082 0.000 1.374 455 I CB -0.278 37.776 38.000 0.090 0.000 1.057 455 I HN 0.267 nan 8.210 nan 0.000 0.413 456 K N 1.340 121.745 120.400 0.008 0.000 2.057 456 K HA -0.155 4.165 4.320 0.000 0.000 0.207 456 K C 2.170 178.736 176.600 -0.056 0.000 1.049 456 K CA 1.282 57.545 56.287 -0.039 0.000 0.931 456 K CB -0.010 32.472 32.500 -0.029 0.000 0.714 456 K HN 0.263 nan 8.250 nan 0.000 0.440 457 L N 0.314 121.524 121.223 -0.022 0.000 2.093 457 L HA -0.122 4.218 4.340 0.000 0.000 0.208 457 L C 2.620 179.478 176.870 -0.019 0.000 1.085 457 L CA 1.089 55.916 54.840 -0.021 0.000 0.755 457 L CB -0.523 41.536 42.059 0.001 0.000 0.904 457 L HN 0.271 nan 8.230 nan 0.000 0.435 458 A N -0.145 122.682 122.820 0.011 0.000 1.902 458 A HA -0.258 4.062 4.320 0.000 0.000 0.217 458 A C 2.257 179.837 177.584 -0.006 0.000 1.181 458 A CA 1.813 53.882 52.037 0.053 0.000 0.623 458 A CB -0.503 18.577 19.000 0.132 0.000 0.818 458 A HN 0.452 nan 8.150 nan 0.000 0.443 459 E N -0.585 119.502 120.200 -0.189 0.000 2.085 459 E HA -0.145 4.205 4.350 0.000 0.000 0.194 459 E C 2.006 178.391 176.600 -0.358 0.000 0.994 459 E CA 1.016 57.003 56.400 -0.689 0.000 0.801 459 E CB -0.410 28.788 29.700 -0.837 0.000 0.743 459 E HN 0.535 nan 8.360 nan 0.000 0.453 460 G N 0.038 108.722 108.800 -0.194 0.000 2.470 460 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 460 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 460 G C 1.248 176.106 174.900 -0.071 0.000 1.121 460 G CA 0.451 45.480 45.100 -0.118 0.000 0.766 460 G HN 0.294 nan 8.290 nan 0.000 0.553 461 Q N -0.644 119.128 119.800 -0.047 0.000 2.282 461 Q HA 0.270 4.610 4.340 0.000 0.000 0.206 461 Q C 1.459 177.472 176.000 0.022 0.000 0.878 461 Q CA 0.156 55.956 55.803 -0.006 0.000 0.944 461 Q CB 0.713 29.459 28.738 0.012 0.000 1.100 461 Q HN 0.413 nan 8.270 nan 0.000 0.509 462 G N 2.676 111.490 108.800 0.024 0.000 2.249 462 G HA2 -0.336 3.625 3.960 0.000 0.000 0.273 462 G HA3 -0.336 3.625 3.960 0.000 0.000 0.273 462 G C -0.043 174.958 174.900 0.169 0.000 1.036 462 G CA 0.540 45.708 45.100 0.114 0.000 0.824 462 G HN 0.298 nan 8.290 nan 0.000 0.504 463 R N 0.765 121.375 120.500 0.183 0.000 2.410 463 R HA 0.510 4.851 4.340 0.000 0.000 0.288 463 R C -1.988 174.428 176.300 0.195 0.000 1.051 463 R CA -1.690 54.500 56.100 0.150 0.000 1.021 463 R CB 1.206 31.571 30.300 0.109 0.000 1.032 463 R HN 0.149 nan 8.270 nan 0.000 0.481 464 P HA 0.059 nan 4.420 nan 0.000 0.278 464 P C 0.067 177.365 177.300 -0.004 0.000 1.238 464 P CA -0.119 62.972 63.100 -0.015 0.000 0.794 464 P CB 1.031 32.716 31.700 -0.025 0.000 0.955 465 L N 0.870 122.047 121.223 -0.078 0.000 2.221 465 L HA 0.148 4.488 4.340 0.000 0.000 0.202 465 L C 1.138 177.991 176.870 -0.028 0.000 1.074 465 L CA 0.715 55.539 54.840 -0.027 0.000 0.795 465 L CB -0.276 41.751 42.059 -0.053 0.000 0.960 465 L HN 0.278 nan 8.230 nan 0.000 0.458 466 L N -0.696 120.493 121.223 -0.057 0.000 2.332 466 L HA 0.376 4.717 4.340 0.000 0.000 0.269 466 L C -0.393 176.458 176.870 -0.032 0.000 1.016 466 L CA -0.810 54.006 54.840 -0.039 0.000 0.809 466 L CB 1.023 43.053 42.059 -0.048 0.000 1.280 466 L HN -0.006 nan 8.230 nan 0.000 0.447 467 N N -0.102 118.585 118.700 -0.021 0.000 2.482 467 N HA 0.438 5.179 4.740 0.000 0.000 0.279 467 N C -0.198 175.301 175.510 -0.018 0.000 1.182 467 N CA -0.027 53.014 53.050 -0.016 0.000 0.969 467 N CB 1.638 40.120 38.487 -0.009 0.000 1.201 467 N HN 0.722 nan 8.380 nan 0.000 0.523 468 S N 0.000 115.691 115.700 -0.014 0.000 2.498 468 S HA 0.000 4.470 4.470 0.000 0.000 0.327 468 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 468 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517