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 2i6t_1_B DATA FIRST_RESID 182 DATA SEQUENCE VNKITVVGGG ELGIACTLAI SAKGIADRLV LLDLSEGXXG ATMDLEIFNL DATA SEQUENCE PNVEISKDLS ASAHSKVVIF TVNSXXXXQS YLDVVQSNVD MFRALVPALG DATA SEQUENCE HYSQHSVLLV ASQPVEIMTY VTWKLSTFPA NRVIGIGCNL DSQRLQYIIT DATA SEQUENCE NVLKAQTSGK EVWVIGEQGE DKVLTWSGQE EVVSHTSQVQ LSNRAMELLR DATA SEQUENCE VKGQRSWSVG LSVADMVDSI VNNKKKVHSV SALAKGYYDI NSEVFLSLPC DATA SEQUENCE ILGTNGVSEV IKTTLKXXTV TEKLQSSASS IHSLQQQLKL 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 182 V HA 0.000 nan 4.120 nan 0.000 0.244 182 V C 0.000 176.107 176.094 0.021 0.000 1.182 182 V CA 0.000 62.308 62.300 0.013 0.000 1.235 182 V CB 0.000 31.828 31.823 0.007 0.000 1.184 183 N N 3.513 122.226 118.700 0.021 0.000 2.678 183 N HA 0.281 5.021 4.740 0.000 0.000 0.231 183 N C -0.462 175.061 175.510 0.023 0.000 1.038 183 N CA -0.355 52.710 53.050 0.025 0.000 0.932 183 N CB 1.681 40.182 38.487 0.022 0.000 1.176 183 N HN 0.696 nan 8.380 nan 0.000 0.511 184 K N 2.447 122.865 120.400 0.030 0.000 2.201 184 K HA 0.470 4.790 4.320 0.000 0.000 0.278 184 K C -0.747 175.864 176.600 0.019 0.000 1.027 184 K CA -0.301 56.001 56.287 0.025 0.000 0.909 184 K CB 0.732 33.255 32.500 0.039 0.000 1.062 184 K HN 0.345 nan 8.250 nan 0.000 0.465 185 I N 2.425 122.995 120.570 0.000 0.000 2.647 185 I HA 0.222 4.392 4.170 0.000 0.000 0.295 185 I C -0.711 175.381 176.117 -0.042 0.000 1.078 185 I CA -0.669 60.622 61.300 -0.014 0.000 1.048 185 I CB 2.632 40.623 38.000 -0.014 0.000 1.239 185 I HN 0.542 nan 8.210 nan 0.000 0.421 186 T N 4.745 119.257 114.554 -0.071 0.000 2.812 186 T HA 0.514 4.864 4.350 0.000 0.000 0.282 186 T C -0.536 174.067 174.700 -0.162 0.000 0.990 186 T CA -0.466 61.564 62.100 -0.116 0.000 0.960 186 T CB 1.712 70.497 68.868 -0.138 0.000 0.948 186 T HN 0.146 nan 8.240 nan 0.000 0.438 187 V N 3.941 123.763 119.914 -0.155 0.000 2.435 187 V HA 0.448 4.568 4.120 0.000 0.000 0.290 187 V C -0.118 175.846 176.094 -0.218 0.000 1.030 187 V CA -0.724 61.470 62.300 -0.177 0.000 0.881 187 V CB 1.774 33.524 31.823 -0.122 0.000 0.983 187 V HN 0.697 nan 8.190 nan 0.000 0.445 188 V N 3.954 123.687 119.914 -0.300 0.000 2.328 188 V HA 0.896 5.016 4.120 0.000 0.000 0.278 188 V C 0.495 176.475 176.094 -0.190 0.000 1.021 188 V CA 0.228 62.339 62.300 -0.315 0.000 0.838 188 V CB 0.671 32.142 31.823 -0.588 0.000 0.999 188 V HN 1.295 nan 8.190 nan 0.000 0.447 189 G N 3.476 112.198 108.800 -0.130 0.000 3.055 189 G HA2 0.229 4.189 3.960 0.000 0.000 0.685 189 G HA3 0.229 4.189 3.960 0.000 0.000 0.685 189 G C 0.146 175.003 174.900 -0.072 0.000 1.212 189 G CA -0.422 44.631 45.100 -0.079 0.000 0.822 189 G HN 1.195 nan 8.290 nan 0.000 0.610 190 G N 0.541 109.310 108.800 -0.053 0.000 3.605 190 G HA2 0.647 4.607 3.960 0.000 0.000 0.277 190 G HA3 0.647 4.607 3.960 0.000 0.000 0.277 190 G C 1.012 175.889 174.900 -0.039 0.000 1.093 190 G CA 1.022 46.094 45.100 -0.047 0.000 0.821 190 G HN 1.357 nan 8.290 nan 0.000 0.532 191 G N -0.285 108.491 108.800 -0.042 0.000 2.570 191 G HA2 0.194 4.154 3.960 0.000 0.000 0.276 191 G HA3 0.194 4.154 3.960 0.000 0.000 0.276 191 G C 0.783 175.638 174.900 -0.074 0.000 1.346 191 G CA 0.028 45.104 45.100 -0.039 0.000 1.034 191 G HN 0.247 nan 8.290 nan 0.000 0.512 192 E N -1.337 118.815 120.200 -0.080 0.000 2.058 192 E HA -0.183 4.167 4.350 0.000 0.000 0.194 192 E C 2.463 178.889 176.600 -0.290 0.000 0.997 192 E CA 0.970 57.277 56.400 -0.154 0.000 0.801 192 E CB -0.135 29.503 29.700 -0.103 0.000 0.746 192 E HN 0.277 nan 8.360 nan 0.000 0.450 193 L N 0.565 121.663 121.223 -0.208 0.000 2.012 193 L HA -0.101 4.239 4.340 0.000 0.000 0.210 193 L C 2.250 178.988 176.870 -0.219 0.000 1.073 193 L CA 2.514 57.224 54.840 -0.218 0.000 0.748 193 L CB -1.185 40.807 42.059 -0.111 0.000 0.891 193 L HN 0.223 nan 8.230 nan 0.000 0.431 194 G N -0.776 107.931 108.800 -0.156 0.000 2.418 194 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 194 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 194 G C 1.601 176.410 174.900 -0.152 0.000 1.158 194 G CA 1.118 46.138 45.100 -0.133 0.000 0.771 194 G HN 0.446 nan 8.290 nan 0.000 0.545 195 I N 1.695 122.159 120.570 -0.176 0.000 2.202 195 I HA -0.070 4.100 4.170 0.000 0.000 0.242 195 I C 3.224 179.166 176.117 -0.291 0.000 1.091 195 I CA 1.212 62.412 61.300 -0.166 0.000 1.368 195 I CB -0.314 37.627 38.000 -0.097 0.000 1.058 195 I HN 0.204 nan 8.210 nan 0.000 0.410 196 A N -0.214 122.241 122.820 -0.608 0.000 1.892 196 A HA -0.284 4.036 4.320 0.000 0.000 0.218 196 A C 2.466 179.870 177.584 -0.300 0.000 1.188 196 A CA 2.226 53.763 52.037 -0.833 0.000 0.631 196 A CB -1.491 16.840 19.000 -1.115 0.000 0.822 196 A HN 0.565 nan 8.150 nan 0.000 0.447 197 C N -1.167 118.003 119.300 -0.217 0.000 2.413 197 C HA -0.096 4.365 4.460 0.000 0.000 0.276 197 C C 3.057 178.010 174.990 -0.063 0.000 1.236 197 C CA 1.557 60.511 59.018 -0.106 0.000 1.735 197 C CB -1.627 26.056 27.740 -0.094 0.000 2.031 197 C HN 0.668 nan 8.230 nan 0.000 0.474 198 T N 1.395 115.907 114.554 -0.071 0.000 2.708 198 T HA -0.120 4.230 4.350 0.000 0.000 0.266 198 T C 1.761 176.467 174.700 0.010 0.000 1.037 198 T CA 1.239 63.320 62.100 -0.031 0.000 1.146 198 T CB -0.332 68.515 68.868 -0.034 0.000 0.865 198 T HN 0.449 nan 8.240 nan 0.000 0.435 199 L N 0.649 121.895 121.223 0.037 0.000 2.046 199 L HA -0.108 4.232 4.340 0.000 0.000 0.208 199 L C 3.045 179.977 176.870 0.104 0.000 1.077 199 L CA 1.242 56.149 54.840 0.112 0.000 0.747 199 L CB -0.659 41.554 42.059 0.257 0.000 0.896 199 L HN 0.259 nan 8.230 nan 0.000 0.432 200 A N 0.270 123.148 122.820 0.098 0.000 1.883 200 A HA -0.226 4.094 4.320 0.000 0.000 0.217 200 A C 2.183 179.796 177.584 0.048 0.000 1.186 200 A CA 1.782 53.868 52.037 0.081 0.000 0.624 200 A CB -0.738 18.302 19.000 0.067 0.000 0.822 200 A HN 0.365 nan 8.150 nan 0.000 0.444 201 I N -0.240 120.347 120.570 0.029 0.000 2.179 201 I HA -0.238 3.932 4.170 0.000 0.000 0.242 201 I C 2.725 178.857 176.117 0.025 0.000 1.088 201 I CA 1.525 62.837 61.300 0.020 0.000 1.357 201 I CB -0.242 37.761 38.000 0.005 0.000 1.051 201 I HN 0.244 nan 8.210 nan 0.000 0.409 202 S N 0.741 116.459 115.700 0.029 0.000 2.356 202 S HA -0.169 4.301 4.470 0.000 0.000 0.223 202 S C 2.307 176.927 174.600 0.033 0.000 1.032 202 S CA 1.233 59.451 58.200 0.030 0.000 1.005 202 S CB -0.489 62.732 63.200 0.036 0.000 0.867 202 S HN 0.541 nan 8.310 nan 0.000 0.449 203 A N 1.125 123.970 122.820 0.042 0.000 1.997 203 A HA -0.188 4.133 4.320 0.000 0.000 0.221 203 A C 1.988 179.589 177.584 0.030 0.000 1.172 203 A CA 1.940 53.999 52.037 0.037 0.000 0.645 203 A CB -0.376 18.652 19.000 0.047 0.000 0.813 203 A HN 0.445 nan 8.150 nan 0.000 0.454 204 K N -1.995 118.423 120.400 0.030 0.000 2.358 204 K HA 0.297 4.617 4.320 0.000 0.000 0.197 204 K C 0.770 177.385 176.600 0.024 0.000 1.025 204 K CA 0.606 56.909 56.287 0.027 0.000 1.104 204 K CB 0.036 32.554 32.500 0.029 0.000 0.855 204 K HN 0.649 nan 8.250 nan 0.000 0.531 205 G N 1.800 110.614 108.800 0.023 0.000 2.273 205 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 205 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 205 G C 0.484 175.396 174.900 0.020 0.000 1.047 205 G CA 0.458 45.570 45.100 0.021 0.000 0.869 205 G HN 0.344 nan 8.290 nan 0.000 0.502 206 I N 0.103 120.686 120.570 0.021 0.000 2.353 206 I HA 0.152 4.322 4.170 0.000 0.000 0.248 206 I C 1.965 178.092 176.117 0.017 0.000 1.119 206 I CA 1.322 62.635 61.300 0.021 0.000 1.417 206 I CB -0.034 37.978 38.000 0.021 0.000 1.078 206 I HN 0.492 nan 8.210 nan 0.000 0.421 207 A N 0.365 123.194 122.820 0.014 0.000 2.305 207 A HA 0.234 4.554 4.320 0.000 0.000 0.322 207 A C 0.325 177.916 177.584 0.012 0.000 1.187 207 A CA -0.555 51.489 52.037 0.011 0.000 0.825 207 A CB 0.532 19.536 19.000 0.006 0.000 1.164 207 A HN 0.097 nan 8.150 nan 0.000 0.498 208 D N 0.419 120.826 120.400 0.012 0.000 2.162 208 D HA 0.001 4.641 4.640 0.000 0.000 0.203 208 D C 0.702 177.007 176.300 0.008 0.000 0.967 208 D CA 1.313 55.320 54.000 0.011 0.000 0.840 208 D CB 0.276 41.082 40.800 0.011 0.000 0.972 208 D HN 0.588 nan 8.370 nan 0.000 0.482 209 R N -0.037 120.467 120.500 0.007 0.000 2.604 209 R HA 0.524 4.864 4.340 0.000 0.000 0.281 209 R C -1.907 174.391 176.300 -0.003 0.000 1.020 209 R CA -0.550 55.552 56.100 0.002 0.000 0.899 209 R CB 1.536 31.838 30.300 0.004 0.000 1.205 209 R HN -0.040 nan 8.270 nan 0.000 0.450 210 L N 4.902 126.120 121.223 -0.009 0.000 2.406 210 L HA 0.540 4.880 4.340 0.000 0.000 0.272 210 L C -1.484 175.369 176.870 -0.029 0.000 0.980 210 L CA -0.854 53.975 54.840 -0.018 0.000 0.831 210 L CB 2.035 44.085 42.059 -0.014 0.000 1.253 210 L HN 0.401 nan 8.230 nan 0.000 0.406 211 V N 5.592 125.479 119.914 -0.044 0.000 2.370 211 V HA 0.361 4.481 4.120 0.000 0.000 0.283 211 V C -0.338 175.712 176.094 -0.074 0.000 1.023 211 V CA -0.549 61.716 62.300 -0.059 0.000 0.857 211 V CB 1.662 33.441 31.823 -0.073 0.000 0.985 211 V HN 0.525 nan 8.190 nan 0.000 0.443 212 L N 7.134 128.317 121.223 -0.066 0.000 2.280 212 L HA 0.552 4.892 4.340 0.000 0.000 0.287 212 L C -0.534 176.288 176.870 -0.080 0.000 1.023 212 L CA 0.035 54.831 54.840 -0.074 0.000 0.819 212 L CB 1.098 43.124 42.059 -0.054 0.000 1.212 212 L HN 0.525 nan 8.230 nan 0.000 0.420 213 L N 4.838 126.000 121.223 -0.102 0.000 2.261 213 L HA 0.332 4.672 4.340 0.000 0.000 0.289 213 L C -0.420 176.402 176.870 -0.079 0.000 1.059 213 L CA -0.485 54.296 54.840 -0.098 0.000 0.816 213 L CB 0.913 42.897 42.059 -0.126 0.000 1.191 213 L HN 0.589 nan 8.230 nan 0.000 0.431 214 D N 4.307 124.672 120.400 -0.059 0.000 2.313 214 D HA 0.257 4.897 4.640 0.000 0.000 0.239 214 D C 0.333 176.610 176.300 -0.039 0.000 1.142 214 D CA -0.212 53.761 54.000 -0.044 0.000 0.847 214 D CB 1.241 42.022 40.800 -0.031 0.000 1.082 214 D HN 0.368 nan 8.370 nan 0.000 0.480 215 L N 2.607 123.809 121.223 -0.036 0.000 2.741 215 L HA 0.183 4.523 4.340 0.000 0.000 0.237 215 L C 0.905 177.765 176.870 -0.016 0.000 1.178 215 L CA -0.425 54.398 54.840 -0.028 0.000 0.973 215 L CB -0.330 41.710 42.059 -0.031 0.000 1.255 215 L HN 0.288 nan 8.230 nan 0.000 0.498 216 S N -0.648 115.044 115.700 -0.014 0.000 2.576 216 S HA 0.200 4.670 4.470 0.000 0.000 0.276 216 S C 0.301 174.897 174.600 -0.006 0.000 1.339 216 S CA -0.835 57.361 58.200 -0.007 0.000 1.039 216 S CB 0.750 63.947 63.200 -0.005 0.000 0.902 216 S HN 0.134 nan 8.310 nan 0.000 0.516 217 E N 1.762 121.960 120.200 -0.003 0.000 2.529 217 E HA 0.133 4.483 4.350 0.000 0.000 0.259 217 E C 1.250 177.848 176.600 -0.003 0.000 0.966 217 E CA 0.471 56.870 56.400 -0.002 0.000 0.937 217 E CB -0.369 29.331 29.700 -0.000 0.000 0.923 217 E HN 0.862 nan 8.360 nan 0.000 0.468 222 A N 0.706 123.543 122.820 0.029 0.000 2.119 222 A HA 0.233 4.553 4.320 0.000 0.000 0.217 222 A C 2.235 179.851 177.584 0.053 0.000 1.153 222 A CA 2.481 54.546 52.037 0.047 0.000 0.692 222 A CB -1.009 18.023 19.000 0.053 0.000 0.799 222 A HN 0.555 nan 8.150 nan 0.000 0.458 223 T N -0.044 114.530 114.554 0.034 0.000 2.792 223 T HA -0.287 4.063 4.350 0.000 0.000 0.268 223 T C 1.744 176.465 174.700 0.035 0.000 1.059 223 T CA 1.855 63.972 62.100 0.028 0.000 1.136 223 T CB -0.377 68.494 68.868 0.005 0.000 0.846 223 T HN 0.584 nan 8.240 nan 0.000 0.489 224 M N 0.837 120.455 119.600 0.031 0.000 2.374 224 M HA -0.118 4.362 4.480 0.000 0.000 0.264 224 M C 1.329 177.657 176.300 0.046 0.000 1.067 224 M CA 1.324 56.638 55.300 0.022 0.000 1.103 224 M CB -0.196 32.407 32.600 0.004 0.000 1.402 224 M HN 0.028 nan 8.290 nan 0.000 0.444 225 D N 0.782 121.242 120.400 0.099 0.000 2.172 225 D HA -0.200 4.440 4.640 0.000 0.000 0.196 225 D C 1.776 178.231 176.300 0.258 0.000 0.999 225 D CA 1.340 55.474 54.000 0.223 0.000 0.856 225 D CB -0.341 40.627 40.800 0.280 0.000 0.934 225 D HN 0.336 nan 8.370 nan 0.000 0.453 226 L N 0.533 121.847 121.223 0.153 0.000 2.141 226 L HA -0.103 4.237 4.340 0.000 0.000 0.209 226 L C 2.278 179.206 176.870 0.097 0.000 1.094 226 L CA 1.389 56.307 54.840 0.130 0.000 0.763 226 L CB -0.334 41.771 42.059 0.077 0.000 0.908 226 L HN -0.007 nan 8.230 nan 0.000 0.437 227 E N -0.449 119.782 120.200 0.051 0.000 2.086 227 E HA -0.102 4.248 4.350 0.000 0.000 0.190 227 E C 2.352 178.936 176.600 -0.027 0.000 0.975 227 E CA 0.484 56.891 56.400 0.012 0.000 0.813 227 E CB 0.018 29.713 29.700 -0.009 0.000 0.768 227 E HN 0.386 nan 8.360 nan 0.000 0.457 228 I N 0.088 120.614 120.570 -0.073 0.000 2.264 228 I HA -0.263 3.907 4.170 0.000 0.000 0.248 228 I C 1.151 177.033 176.117 -0.391 0.000 1.111 228 I CA 1.183 62.324 61.300 -0.266 0.000 1.382 228 I CB -0.023 37.753 38.000 -0.374 0.000 1.060 228 I HN 0.119 nan 8.210 nan 0.000 0.418 229 F N 0.044 119.999 119.950 0.007 0.000 2.693 229 F HA 0.175 4.702 4.527 0.000 0.000 0.303 229 F C 0.954 176.759 175.800 0.008 0.000 1.097 229 F CA -0.118 57.887 58.000 0.008 0.000 1.330 229 F CB -0.548 38.459 39.000 0.012 0.000 1.067 229 F HN 0.054 nan 8.300 nan 0.000 0.565 230 N N 1.169 119.929 118.700 0.101 0.000 2.780 230 N HA -0.217 4.523 4.740 0.000 0.000 0.248 230 N C -0.392 175.160 175.510 0.070 0.000 1.102 230 N CA 0.076 53.161 53.050 0.059 0.000 0.697 230 N CB -1.323 37.187 38.487 0.038 0.000 1.028 230 N HN 0.238 nan 8.380 nan 0.000 0.554 231 L N 0.293 121.566 121.223 0.083 0.000 2.601 231 L HA 0.070 4.410 4.340 0.000 0.000 0.277 231 L C -1.431 175.464 176.870 0.042 0.000 1.219 231 L CA -0.865 54.014 54.840 0.065 0.000 0.915 231 L CB 0.093 42.192 42.059 0.065 0.000 1.160 231 L HN 0.150 nan 8.230 nan 0.000 0.494 232 P HA 0.081 nan 4.420 nan 0.000 0.271 232 P C -0.172 177.139 177.300 0.019 0.000 1.216 232 P CA -0.072 63.042 63.100 0.025 0.000 0.771 232 P CB 0.336 32.050 31.700 0.023 0.000 0.864 233 N N -1.181 117.526 118.700 0.013 0.000 2.713 233 N HA -0.147 4.593 4.740 0.000 0.000 0.251 233 N C -0.694 174.819 175.510 0.004 0.000 1.117 233 N CA 0.324 53.379 53.050 0.007 0.000 0.770 233 N CB -1.662 36.829 38.487 0.007 0.000 1.137 233 N HN 0.143 nan 8.380 nan 0.000 0.566 234 V N 0.787 120.706 119.914 0.008 0.000 2.406 234 V HA 0.191 4.311 4.120 0.000 0.000 0.272 234 V C 0.509 176.600 176.094 -0.004 0.000 1.043 234 V CA -0.220 62.081 62.300 0.003 0.000 0.915 234 V CB 1.542 33.373 31.823 0.013 0.000 0.988 234 V HN 0.128 nan 8.190 nan 0.000 0.466 235 E N 5.083 125.274 120.200 -0.015 0.000 2.133 235 E HA 0.422 4.772 4.350 0.000 0.000 0.274 235 E C -1.180 175.402 176.600 -0.029 0.000 0.930 235 E CA -0.736 55.651 56.400 -0.022 0.000 0.770 235 E CB 1.237 30.920 29.700 -0.028 0.000 1.104 235 E HN 0.466 nan 8.360 nan 0.000 0.403 236 I N 2.657 123.211 120.570 -0.026 0.000 2.385 236 I HA 0.313 4.484 4.170 0.000 0.000 0.294 236 I C 0.325 176.419 176.117 -0.039 0.000 0.988 236 I CA -0.256 61.026 61.300 -0.030 0.000 1.265 236 I CB 1.076 39.065 38.000 -0.019 0.000 1.388 236 I HN 0.375 nan 8.210 nan 0.000 0.480 237 S N 4.129 119.800 115.700 -0.049 0.000 2.570 237 S HA 0.463 4.933 4.470 0.000 0.000 0.270 237 S C 0.119 174.686 174.600 -0.056 0.000 1.149 237 S CA -0.524 57.644 58.200 -0.054 0.000 0.837 237 S CB 1.951 65.109 63.200 -0.070 0.000 1.124 237 S HN 0.645 nan 8.310 nan 0.000 0.465 238 K N 0.824 121.194 120.400 -0.051 0.000 2.358 238 K HA 0.314 4.634 4.320 0.000 0.000 0.200 238 K C -0.465 176.104 176.600 -0.052 0.000 1.030 238 K CA 0.034 56.294 56.287 -0.046 0.000 1.097 238 K CB 0.377 32.858 32.500 -0.033 0.000 0.862 238 K HN 0.498 nan 8.250 nan 0.000 0.534 239 D N 0.964 121.323 120.400 -0.069 0.000 2.380 239 D HA 0.056 4.696 4.640 0.000 0.000 0.230 239 D C 1.087 177.306 176.300 -0.135 0.000 1.154 239 D CA -0.067 53.882 54.000 -0.085 0.000 0.859 239 D CB 0.802 41.548 40.800 -0.091 0.000 1.045 239 D HN 0.046 nan 8.370 nan 0.000 0.495 240 L N 2.684 123.843 121.223 -0.106 0.000 2.137 240 L HA -0.267 4.073 4.340 0.000 0.000 0.213 240 L C 2.332 178.911 176.870 -0.485 0.000 1.085 240 L CA 1.480 56.242 54.840 -0.130 0.000 0.760 240 L CB -0.632 41.482 42.059 0.091 0.000 0.893 240 L HN 0.418 nan 8.230 nan 0.000 0.434 241 S N -0.163 115.142 115.700 -0.658 0.000 2.474 241 S HA -0.078 4.392 4.470 0.000 0.000 0.235 241 S C 2.062 176.268 174.600 -0.657 0.000 0.997 241 S CA 0.661 58.157 58.200 -1.173 0.000 0.949 241 S CB -0.264 62.583 63.200 -0.589 0.000 0.766 241 S HN 0.365 nan 8.310 nan 0.000 0.517 242 A N 2.177 124.773 122.820 -0.373 0.000 2.125 242 A HA 0.004 4.324 4.320 0.000 0.000 0.219 242 A C 2.373 179.832 177.584 -0.209 0.000 1.156 242 A CA 1.486 53.387 52.037 -0.226 0.000 0.671 242 A CB -1.108 17.802 19.000 -0.150 0.000 0.794 242 A HN 0.855 nan 8.150 nan 0.000 0.459 243 S N -0.060 115.480 115.700 -0.266 0.000 2.547 243 S HA 0.340 4.810 4.470 0.000 0.000 0.235 243 S C 1.008 175.525 174.600 -0.139 0.000 0.980 243 S CA 0.353 58.449 58.200 -0.174 0.000 0.941 243 S CB -0.839 62.278 63.200 -0.139 0.000 0.763 243 S HN 0.954 nan 8.310 nan 0.000 0.532 244 A N 2.046 124.730 122.820 -0.225 0.000 2.540 244 A HA 0.284 4.604 4.320 0.000 0.000 0.239 244 A C 0.699 178.177 177.584 -0.177 0.000 1.061 244 A CA 0.207 52.076 52.037 -0.281 0.000 0.758 244 A CB -0.539 18.211 19.000 -0.416 0.000 0.991 244 A HN 0.699 nan 8.150 nan 0.000 0.502 245 H N 0.111 119.205 119.070 0.039 0.000 2.903 245 H HA -0.125 4.431 4.556 0.000 0.000 0.285 245 H C 0.165 175.518 175.328 0.042 0.000 1.231 245 H CA 0.676 56.747 56.048 0.037 0.000 1.135 245 H CB -2.201 27.579 29.762 0.030 0.000 1.328 245 H HN 0.590 nan 8.280 nan 0.000 0.388 246 S N 0.200 115.959 115.700 0.100 0.000 2.584 246 S HA 0.174 4.644 4.470 0.000 0.000 0.273 246 S C 1.561 176.223 174.600 0.102 0.000 1.311 246 S CA -0.687 57.559 58.200 0.077 0.000 1.034 246 S CB 1.905 65.124 63.200 0.032 0.000 0.939 246 S HN 0.303 nan 8.310 nan 0.000 0.513 247 K N 0.569 121.020 120.400 0.085 0.000 2.243 247 K HA 0.134 4.454 4.320 0.000 0.000 0.201 247 K C -0.207 176.449 176.600 0.094 0.000 1.051 247 K CA 0.768 57.111 56.287 0.093 0.000 0.970 247 K CB 0.217 32.759 32.500 0.069 0.000 0.755 247 K HN 0.349 nan 8.250 nan 0.000 0.465 248 V N 1.236 121.189 119.914 0.065 0.000 2.808 248 V HA 0.272 4.392 4.120 0.000 0.000 0.308 248 V C -0.825 175.277 176.094 0.013 0.000 1.099 248 V CA -1.012 61.322 62.300 0.056 0.000 0.920 248 V CB 2.316 34.159 31.823 0.033 0.000 1.014 248 V HN -0.272 nan 8.190 nan 0.000 0.425 249 V N 5.170 125.086 119.914 0.003 0.000 2.444 249 V HA 0.561 4.681 4.120 0.000 0.000 0.294 249 V C -0.712 175.281 176.094 -0.169 0.000 1.022 249 V CA -0.386 61.832 62.300 -0.137 0.000 0.850 249 V CB 1.708 33.429 31.823 -0.169 0.000 0.992 249 V HN 0.716 nan 8.190 nan 0.000 0.426 250 I N 5.163 125.580 120.570 -0.255 0.000 2.330 250 I HA 0.435 4.605 4.170 0.000 0.000 0.289 250 I C -0.551 175.388 176.117 -0.296 0.000 1.001 250 I CA 0.032 61.244 61.300 -0.146 0.000 1.193 250 I CB 1.110 39.061 38.000 -0.082 0.000 1.345 250 I HN 0.370 nan 8.210 nan 0.000 0.461 251 F N 4.235 124.166 119.950 -0.033 0.000 2.390 251 F HA 0.290 4.817 4.527 0.000 0.000 0.361 251 F C 1.374 177.188 175.800 0.023 0.000 1.124 251 F CA -0.314 57.657 58.000 -0.048 0.000 1.149 251 F CB 1.125 40.112 39.000 -0.022 0.000 1.160 251 F HN 0.550 nan 8.300 nan 0.000 0.501 252 T N -0.292 114.309 114.554 0.078 0.000 3.132 252 T HA 0.235 4.585 4.350 0.000 0.000 0.274 252 T C 0.091 174.847 174.700 0.092 0.000 1.011 252 T CA -0.154 61.989 62.100 0.071 0.000 0.899 252 T CB -0.736 68.120 68.868 -0.019 0.000 1.089 252 T HN 0.282 nan 8.240 nan 0.000 0.543 253 V N 0.510 120.511 119.914 0.144 0.000 2.686 253 V HA 0.639 4.759 4.120 0.000 0.000 0.295 253 V C -0.701 175.522 176.094 0.215 0.000 1.055 253 V CA -0.827 61.556 62.300 0.138 0.000 1.050 253 V CB 0.839 32.714 31.823 0.086 0.000 0.984 253 V HN 0.357 nan 8.190 nan 0.000 0.482 254 N N 2.376 121.153 118.700 0.129 0.000 2.287 254 N HA 0.494 5.234 4.740 0.000 0.000 0.289 254 N C -0.631 174.921 175.510 0.070 0.000 1.066 254 N CA -0.241 52.870 53.050 0.102 0.000 0.841 254 N CB 2.403 40.926 38.487 0.061 0.000 1.599 254 N HN 1.075 nan 8.380 nan 0.000 0.476 261 S N 2.296 118.018 115.700 0.036 0.000 2.585 261 S HA 0.196 4.666 4.470 0.000 0.000 0.273 261 S C 0.656 175.307 174.600 0.085 0.000 1.339 261 S CA -0.233 58.004 58.200 0.061 0.000 1.028 261 S CB 0.517 63.743 63.200 0.043 0.000 0.906 261 S HN 0.705 nan 8.310 nan 0.000 0.528 262 Y N 2.586 122.879 120.300 -0.012 0.000 2.145 262 Y HA -0.096 4.454 4.550 -0.000 0.000 0.286 262 Y C 2.004 177.891 175.900 -0.021 0.000 1.145 262 Y CA 2.051 60.141 58.100 -0.016 0.000 1.148 262 Y CB -0.643 37.807 38.460 -0.017 0.000 0.981 262 Y HN 0.716 nan 8.280 nan 0.000 0.507 263 L N 0.551 121.758 121.223 -0.027 0.000 2.043 263 L HA -0.247 4.093 4.340 0.000 0.000 0.212 263 L C 1.758 178.546 176.870 -0.137 0.000 1.075 263 L CA 2.370 57.142 54.840 -0.113 0.000 0.752 263 L CB -0.966 41.078 42.059 -0.026 0.000 0.891 263 L HN 0.190 nan 8.230 nan 0.000 0.432 264 D N -1.241 119.109 120.400 -0.082 0.000 2.149 264 D HA -0.102 4.538 4.640 0.000 0.000 0.201 264 D C 2.345 178.589 176.300 -0.092 0.000 0.972 264 D CA 1.323 55.282 54.000 -0.068 0.000 0.835 264 D CB -0.154 40.627 40.800 -0.032 0.000 0.966 264 D HN 0.267 nan 8.370 nan 0.000 0.476 265 V N 0.657 120.500 119.914 -0.119 0.000 2.295 265 V HA -0.207 3.913 4.120 0.000 0.000 0.246 265 V C 2.644 178.620 176.094 -0.197 0.000 1.049 265 V CA 1.061 63.283 62.300 -0.130 0.000 1.024 265 V CB -0.494 31.266 31.823 -0.104 0.000 0.648 265 V HN 0.054 nan 8.190 nan 0.000 0.447 266 V N -0.257 119.455 119.914 -0.337 0.000 2.255 266 V HA -0.336 3.784 4.120 0.000 0.000 0.247 266 V C 2.488 178.461 176.094 -0.202 0.000 1.051 266 V CA 2.384 64.487 62.300 -0.328 0.000 1.018 266 V CB -0.782 30.769 31.823 -0.453 0.000 0.641 266 V HN 0.554 nan 8.190 nan 0.000 0.445 267 Q N 0.320 120.026 119.800 -0.158 0.000 2.135 267 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 267 Q C 2.430 178.388 176.000 -0.071 0.000 0.981 267 Q CA 2.205 57.948 55.803 -0.099 0.000 0.856 267 Q CB -0.715 27.978 28.738 -0.075 0.000 0.902 267 Q HN 0.585 nan 8.270 nan 0.000 0.425 268 S N -0.405 115.255 115.700 -0.067 0.000 2.383 268 S HA -0.172 4.299 4.470 0.000 0.000 0.229 268 S C 1.782 176.373 174.600 -0.016 0.000 1.030 268 S CA 1.519 59.698 58.200 -0.034 0.000 1.002 268 S CB -0.386 62.795 63.200 -0.031 0.000 0.829 268 S HN 0.524 nan 8.310 nan 0.000 0.467 269 N N 0.744 119.413 118.700 -0.051 0.000 2.171 269 N HA -0.015 4.725 4.740 0.000 0.000 0.184 269 N C 1.670 177.163 175.510 -0.029 0.000 1.021 269 N CA 1.318 54.349 53.050 -0.032 0.000 0.854 269 N CB -0.653 37.753 38.487 -0.134 0.000 0.994 269 N HN 0.276 nan 8.380 nan 0.000 0.426 270 V N 1.572 121.423 119.914 -0.105 0.000 2.252 270 V HA -0.258 3.862 4.120 0.000 0.000 0.249 270 V C 1.707 177.819 176.094 0.030 0.000 1.056 270 V CA 1.984 64.241 62.300 -0.071 0.000 1.022 270 V CB -0.649 31.124 31.823 -0.083 0.000 0.641 270 V HN 0.285 nan 8.190 nan 0.000 0.445 271 D N -0.639 119.771 120.400 0.017 0.000 2.149 271 D HA -0.246 4.394 4.640 0.000 0.000 0.194 271 D C 1.968 178.307 176.300 0.065 0.000 1.001 271 D CA 1.756 55.773 54.000 0.029 0.000 0.849 271 D CB -0.318 40.489 40.800 0.011 0.000 0.939 271 D HN 0.393 nan 8.370 nan 0.000 0.449 272 M N -0.713 118.952 119.600 0.108 0.000 2.200 272 M HA -0.018 4.462 4.480 0.000 0.000 0.265 272 M C 1.527 177.920 176.300 0.156 0.000 1.066 272 M CA 0.965 56.341 55.300 0.126 0.000 1.127 272 M CB -0.327 32.358 32.600 0.141 0.000 1.379 272 M HN -0.124 nan 8.290 nan 0.000 0.420 273 F N 0.159 120.087 119.950 -0.036 0.000 2.171 273 F HA -0.104 4.423 4.527 0.000 0.000 0.300 273 F C 2.281 178.036 175.800 -0.075 0.000 1.090 273 F CA 1.429 59.387 58.000 -0.070 0.000 1.293 273 F CB -0.635 38.279 39.000 -0.143 0.000 1.013 273 F HN 0.129 nan 8.300 nan 0.000 0.486 274 R N -0.214 120.346 120.500 0.101 0.000 2.105 274 R HA -0.163 4.177 4.340 0.000 0.000 0.239 274 R C 2.304 178.604 176.300 -0.000 0.000 1.135 274 R CA 1.339 57.452 56.100 0.022 0.000 0.967 274 R CB -0.742 29.566 30.300 0.012 0.000 0.861 274 R HN 0.256 nan 8.270 nan 0.000 0.442 275 A N 0.089 122.914 122.820 0.009 0.000 2.119 275 A HA -0.005 4.315 4.320 0.000 0.000 0.217 275 A C 1.824 179.404 177.584 -0.007 0.000 1.153 275 A CA 0.961 52.997 52.037 -0.001 0.000 0.692 275 A CB -0.013 18.991 19.000 0.005 0.000 0.799 275 A HN 0.189 nan 8.150 nan 0.000 0.458 276 L N -2.228 118.983 121.223 -0.020 0.000 2.586 276 L HA 0.070 4.410 4.340 0.000 0.000 0.204 276 L C 2.239 179.121 176.870 0.019 0.000 1.053 276 L CA 0.234 55.070 54.840 -0.008 0.000 0.856 276 L CB -0.409 41.625 42.059 -0.042 0.000 1.192 276 L HN 0.096 nan 8.230 nan 0.000 0.484 277 V N 1.051 120.938 119.914 -0.046 0.000 2.255 277 V HA -0.157 3.963 4.120 0.000 0.000 0.247 277 V C -0.297 175.762 176.094 -0.058 0.000 1.051 277 V CA 2.192 64.444 62.300 -0.079 0.000 1.018 277 V CB -1.655 30.014 31.823 -0.256 0.000 0.641 277 V HN 0.261 nan 8.190 nan 0.000 0.445 278 P HA -0.193 nan 4.420 nan 0.000 0.215 278 P C 1.762 179.023 177.300 -0.064 0.000 1.157 278 P CA 2.257 65.314 63.100 -0.072 0.000 0.874 278 P CB -0.219 31.432 31.700 -0.082 0.000 0.790 279 A N -0.662 122.123 122.820 -0.059 0.000 1.865 279 A HA -0.201 4.120 4.320 0.000 0.000 0.217 279 A C 2.257 179.802 177.584 -0.064 0.000 1.191 279 A CA 1.795 53.772 52.037 -0.100 0.000 0.623 279 A CB -1.734 17.282 19.000 0.026 0.000 0.826 279 A HN 0.124 nan 8.150 nan 0.000 0.444 280 L N -0.785 120.495 121.223 0.094 0.000 2.156 280 L HA -0.054 4.286 4.340 0.000 0.000 0.208 280 L C 2.812 179.756 176.870 0.123 0.000 1.095 280 L CA 0.821 55.769 54.840 0.181 0.000 0.770 280 L CB -0.691 41.453 42.059 0.141 0.000 0.914 280 L HN 0.496 nan 8.230 nan 0.000 0.439 281 G N -1.105 107.720 108.800 0.042 0.000 2.440 281 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 281 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 281 G C 1.383 176.443 174.900 0.267 0.000 1.154 281 G CA 0.985 46.128 45.100 0.071 0.000 0.767 281 G HN 0.378 nan 8.290 nan 0.000 0.552 282 H N -0.737 118.318 119.070 -0.026 0.000 2.389 282 H HA -0.013 4.543 4.556 0.000 0.000 0.299 282 H C 2.130 177.354 175.328 -0.174 0.000 1.081 282 H CA 1.161 57.128 56.048 -0.134 0.000 1.345 282 H CB -0.106 29.485 29.762 -0.285 0.000 1.393 282 H HN 0.403 nan 8.280 nan 0.000 0.520 283 Y N -0.619 119.665 120.300 -0.026 0.000 2.352 283 Y HA 0.066 4.616 4.550 0.000 0.000 0.292 283 Y C 1.090 176.868 175.900 -0.204 0.000 1.136 283 Y CA 1.066 59.072 58.100 -0.157 0.000 1.227 283 Y CB 0.296 38.691 38.460 -0.109 0.000 0.991 283 Y HN 0.045 nan 8.280 nan 0.000 0.545 284 S N -0.084 115.659 115.700 0.073 0.000 2.300 284 S HA 0.139 4.609 4.470 0.000 0.000 0.172 284 S C 0.660 175.337 174.600 0.129 0.000 1.484 284 S CA -0.483 57.756 58.200 0.066 0.000 1.265 284 S CB 0.361 63.634 63.200 0.122 0.000 1.313 284 S HN 0.318 nan 8.310 nan 0.000 0.387 285 Q N 0.475 120.215 119.800 -0.099 0.000 2.368 285 Q HA -0.137 4.203 4.340 0.000 0.000 0.210 285 Q C 0.465 176.211 176.000 -0.423 0.000 0.982 285 Q CA 1.359 57.003 55.803 -0.265 0.000 0.884 285 Q CB -0.246 28.270 28.738 -0.370 0.000 0.933 285 Q HN 0.757 nan 8.270 nan 0.000 0.460 286 H N -0.803 118.235 119.070 -0.053 0.000 2.549 286 H HA 0.153 4.710 4.556 0.000 0.000 0.279 286 H C 0.593 175.941 175.328 0.034 0.000 1.018 286 H CA -0.302 55.712 56.048 -0.057 0.000 1.175 286 H CB 0.587 30.344 29.762 -0.009 0.000 1.485 286 H HN 0.100 nan 8.280 nan 0.000 0.543 287 S N 0.451 116.289 115.700 0.230 0.000 2.645 287 S HA 0.324 4.794 4.470 0.000 0.000 0.266 287 S C 0.283 175.084 174.600 0.335 0.000 1.258 287 S CA -0.878 57.487 58.200 0.275 0.000 0.990 287 S CB 1.568 64.935 63.200 0.278 0.000 0.967 287 S HN -0.003 nan 8.310 nan 0.000 0.556 288 V N 1.888 121.948 119.914 0.244 0.000 2.407 288 V HA 0.329 4.449 4.120 0.000 0.000 0.278 288 V C -0.115 176.112 176.094 0.221 0.000 1.037 288 V CA -0.709 61.733 62.300 0.237 0.000 0.900 288 V CB 0.751 32.661 31.823 0.146 0.000 0.983 288 V HN 0.731 nan 8.190 nan 0.000 0.459 289 L N 5.868 127.231 121.223 0.233 0.000 2.265 289 L HA 0.471 4.811 4.340 0.000 0.000 0.288 289 L C -0.526 176.459 176.870 0.192 0.000 1.058 289 L CA -0.432 54.536 54.840 0.214 0.000 0.809 289 L CB 1.127 43.255 42.059 0.116 0.000 1.179 289 L HN 0.434 nan 8.230 nan 0.000 0.429 290 L N 5.487 126.835 121.223 0.208 0.000 2.319 290 L HA 0.478 4.818 4.340 0.000 0.000 0.281 290 L C -0.523 176.479 176.870 0.219 0.000 1.005 290 L CA -0.274 54.657 54.840 0.153 0.000 0.828 290 L CB 1.728 43.837 42.059 0.084 0.000 1.227 290 L HN 0.236 nan 8.230 nan 0.000 0.415 291 V N 6.144 126.160 119.914 0.170 0.000 2.350 291 V HA 0.537 4.657 4.120 0.000 0.000 0.276 291 V C 0.984 177.162 176.094 0.139 0.000 1.028 291 V CA 0.280 62.700 62.300 0.200 0.000 0.860 291 V CB 0.803 32.681 31.823 0.092 0.000 0.990 291 V HN 0.957 nan 8.190 nan 0.000 0.453 292 A N 3.626 126.545 122.820 0.164 0.000 2.252 292 A HA 0.277 4.597 4.320 0.000 0.000 0.213 292 A C 1.226 178.869 177.584 0.098 0.000 1.188 292 A CA 0.002 52.099 52.037 0.099 0.000 0.863 292 A CB 0.129 19.167 19.000 0.064 0.000 0.893 292 A HN 0.644 nan 8.150 nan 0.000 0.495 293 S N 0.916 116.711 115.700 0.158 0.000 2.579 293 S HA 0.287 4.758 4.470 0.000 0.000 0.275 293 S C 0.023 174.638 174.600 0.025 0.000 1.345 293 S CA -0.112 58.164 58.200 0.127 0.000 1.031 293 S CB 0.586 63.947 63.200 0.268 0.000 0.892 293 S HN 0.588 nan 8.310 nan 0.000 0.529 294 Q N 1.751 121.555 119.800 0.006 0.000 2.257 294 Q HA 0.403 4.743 4.340 0.000 0.000 0.262 294 Q C -2.456 173.511 176.000 -0.055 0.000 0.997 294 Q CA -2.264 53.535 55.803 -0.007 0.000 0.873 294 Q CB 1.037 29.791 28.738 0.027 0.000 1.312 294 Q HN 0.381 nan 8.270 nan 0.000 0.450 295 P HA -0.043 nan 4.420 nan 0.000 0.276 295 P C 0.359 177.646 177.300 -0.022 0.000 1.243 295 P CA 0.069 63.182 63.100 0.021 0.000 0.768 295 P CB 1.228 32.988 31.700 0.100 0.000 0.856 296 V N 3.699 123.613 119.914 0.001 0.000 2.343 296 V HA -0.269 3.851 4.120 0.000 0.000 0.247 296 V C 1.991 178.070 176.094 -0.026 0.000 1.051 296 V CA 2.209 64.502 62.300 -0.012 0.000 1.036 296 V CB -0.778 31.058 31.823 0.020 0.000 0.654 296 V HN 0.430 nan 8.190 nan 0.000 0.451 297 E N 0.348 120.559 120.200 0.017 0.000 2.051 297 E HA -0.156 4.194 4.350 0.000 0.000 0.192 297 E C 1.961 178.568 176.600 0.011 0.000 0.991 297 E CA 2.012 58.446 56.400 0.056 0.000 0.799 297 E CB -0.373 29.388 29.700 0.103 0.000 0.748 297 E HN 0.678 nan 8.360 nan 0.000 0.449 298 I N 0.073 120.638 120.570 -0.009 0.000 2.226 298 I HA -0.234 3.936 4.170 0.000 0.000 0.245 298 I C 1.862 177.925 176.117 -0.090 0.000 1.100 298 I CA 0.769 62.053 61.300 -0.028 0.000 1.374 298 I CB -0.151 37.816 38.000 -0.055 0.000 1.057 298 I HN 0.163 nan 8.210 nan 0.000 0.413 299 M N -0.245 119.236 119.600 -0.197 0.000 2.319 299 M HA -0.076 4.405 4.480 0.000 0.000 0.265 299 M C 2.303 178.410 176.300 -0.321 0.000 1.068 299 M CA 1.495 56.566 55.300 -0.381 0.000 1.118 299 M CB -1.566 30.736 32.600 -0.497 0.000 1.395 299 M HN 0.182 nan 8.290 nan 0.000 0.435 300 T N -0.341 114.036 114.554 -0.295 0.000 2.737 300 T HA -0.165 4.185 4.350 0.000 0.000 0.265 300 T C 1.721 175.999 174.700 -0.703 0.000 1.038 300 T CA 1.233 63.048 62.100 -0.475 0.000 1.144 300 T CB -0.525 68.028 68.868 -0.525 0.000 0.866 300 T HN 0.375 nan 8.240 nan 0.000 0.434 301 Y N 2.145 121.974 120.300 -0.784 0.000 2.128 301 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 301 Y C 2.288 178.163 175.900 -0.043 0.000 1.154 301 Y CA 1.031 58.951 58.100 -0.301 0.000 1.149 301 Y CB -0.737 37.760 38.460 0.062 0.000 0.976 301 Y HN -0.047 nan 8.280 nan 0.000 0.505 302 V N 0.005 119.880 119.914 -0.064 0.000 2.287 302 V HA -0.379 3.741 4.120 0.000 0.000 0.248 302 V C 2.306 178.283 176.094 -0.195 0.000 1.053 302 V CA 2.567 64.774 62.300 -0.154 0.000 1.027 302 V CB -1.183 30.547 31.823 -0.155 0.000 0.646 302 V HN 0.555 nan 8.190 nan 0.000 0.447 303 T N -1.398 113.043 114.554 -0.189 0.000 2.708 303 T HA -0.267 4.083 4.350 0.000 0.000 0.266 303 T C 1.411 176.018 174.700 -0.156 0.000 1.037 303 T CA 1.890 63.861 62.100 -0.214 0.000 1.146 303 T CB -0.423 68.261 68.868 -0.307 0.000 0.865 303 T HN 0.685 nan 8.240 nan 0.000 0.435 304 W N 2.708 123.824 121.300 -0.306 0.000 2.317 304 W HA -0.165 4.495 4.660 -0.000 0.000 0.318 304 W C 1.997 178.412 176.519 -0.174 0.000 1.227 304 W CA 1.222 58.464 57.345 -0.173 0.000 1.269 304 W CB -0.315 29.110 29.460 -0.058 0.000 1.155 304 W HN -0.012 nan 8.180 nan 0.000 0.484 305 K N 0.022 120.171 120.400 -0.417 0.000 2.057 305 K HA -0.076 4.244 4.320 0.000 0.000 0.206 305 K C 2.190 178.583 176.600 -0.346 0.000 1.050 305 K CA 1.610 57.556 56.287 -0.569 0.000 0.935 305 K CB -1.122 31.024 32.500 -0.590 0.000 0.715 305 K HN 0.336 nan 8.250 nan 0.000 0.439 306 L N 1.370 122.443 121.223 -0.249 0.000 2.093 306 L HA -0.149 4.191 4.340 0.000 0.000 0.208 306 L C 2.458 179.230 176.870 -0.162 0.000 1.085 306 L CA 1.476 56.211 54.840 -0.176 0.000 0.755 306 L CB -0.489 41.487 42.059 -0.138 0.000 0.904 306 L HN 0.195 nan 8.230 nan 0.000 0.435 307 S N -1.787 113.798 115.700 -0.191 0.000 2.470 307 S HA -0.113 4.357 4.470 0.000 0.000 0.225 307 S C 1.384 176.002 174.600 0.029 0.000 1.006 307 S CA 0.797 58.892 58.200 -0.176 0.000 0.934 307 S CB -0.306 62.601 63.200 -0.487 0.000 0.778 307 S HN 0.584 nan 8.310 nan 0.000 0.517 308 T N -1.840 112.691 114.554 -0.038 0.000 6.387 308 T HA -0.218 4.132 4.350 0.000 0.000 0.290 308 T C -0.052 174.790 174.700 0.236 0.000 1.901 308 T CA 0.800 62.902 62.100 0.004 0.000 3.035 308 T CB -2.994 65.876 68.868 0.003 0.000 1.917 308 T HN 0.297 nan 8.240 nan 0.000 1.121 309 F N 2.397 122.383 119.950 0.059 0.000 2.490 309 F HA 0.537 5.064 4.527 -0.000 0.000 0.336 309 F C -1.467 174.506 175.800 0.287 0.000 1.178 309 F CA -2.027 56.071 58.000 0.163 0.000 1.301 309 F CB -0.169 38.947 39.000 0.193 0.000 1.175 309 F HN 0.012 nan 8.300 nan 0.000 0.593 310 P HA 0.131 nan 4.420 nan 0.000 0.271 310 P C -0.116 177.441 177.300 0.428 0.000 1.218 310 P CA 0.077 63.400 63.100 0.371 0.000 0.780 310 P CB 0.596 32.410 31.700 0.190 0.000 0.901 311 A N 3.481 126.517 122.820 0.360 0.000 1.978 311 A HA -0.230 4.090 4.320 0.000 0.000 0.220 311 A C 1.771 179.369 177.584 0.024 0.000 1.170 311 A CA 1.918 53.918 52.037 -0.062 0.000 0.636 311 A CB -1.293 17.455 19.000 -0.419 0.000 0.810 311 A HN 0.733 nan 8.150 nan 0.000 0.448 312 N N -0.365 118.381 118.700 0.076 0.000 2.512 312 N HA -0.128 4.612 4.740 0.000 0.000 0.183 312 N C 1.107 176.683 175.510 0.111 0.000 1.073 312 N CA 0.854 53.941 53.050 0.062 0.000 0.911 312 N CB -0.380 38.138 38.487 0.051 0.000 0.964 312 N HN 0.551 nan 8.380 nan 0.000 0.447 313 R N 0.190 120.802 120.500 0.187 0.000 2.507 313 R HA 0.294 4.634 4.340 0.000 0.000 0.298 313 R C -0.627 175.852 176.300 0.298 0.000 0.999 313 R CA -0.090 56.158 56.100 0.245 0.000 1.082 313 R CB 0.944 31.421 30.300 0.294 0.000 1.246 313 R HN 0.022 nan 8.270 nan 0.000 0.553 314 V N 2.969 123.031 119.914 0.246 0.000 2.447 314 V HA 0.435 4.555 4.120 0.000 0.000 0.292 314 V C -0.259 175.943 176.094 0.180 0.000 1.021 314 V CA -0.881 61.543 62.300 0.207 0.000 0.850 314 V CB 1.463 33.433 31.823 0.245 0.000 1.005 314 V HN 0.155 nan 8.190 nan 0.000 0.426 315 I N 1.475 122.121 120.570 0.126 0.000 2.969 315 I HA 1.065 5.235 4.170 0.000 0.000 0.307 315 I C 0.201 176.362 176.117 0.073 0.000 1.149 315 I CA -0.793 60.580 61.300 0.122 0.000 1.008 315 I CB 2.542 40.599 38.000 0.094 0.000 1.232 315 I HN 0.565 nan 8.210 nan 0.000 0.435 316 G N 1.826 110.672 108.800 0.076 0.000 2.511 316 G HA2 0.520 4.480 3.960 0.000 0.000 0.318 316 G HA3 0.520 4.480 3.960 0.000 0.000 0.318 316 G C 0.535 175.472 174.900 0.061 0.000 1.210 316 G CA -0.901 44.231 45.100 0.054 0.000 0.969 316 G HN 1.001 nan 8.290 nan 0.000 0.484 317 I N -0.848 119.756 120.570 0.056 0.000 2.567 317 I HA 0.105 4.275 4.170 0.000 0.000 0.257 317 I C 1.673 177.827 176.117 0.063 0.000 1.184 317 I CA 0.827 62.160 61.300 0.054 0.000 1.451 317 I CB -0.765 37.264 38.000 0.048 0.000 1.089 317 I HN 0.859 nan 8.210 nan 0.000 0.441 318 G N 1.251 110.089 108.800 0.063 0.000 2.672 318 G HA2 -0.384 3.576 3.960 0.000 0.000 0.324 318 G HA3 -0.384 3.576 3.960 0.000 0.000 0.324 318 G C 0.395 175.334 174.900 0.066 0.000 1.286 318 G CA 0.552 45.692 45.100 0.067 0.000 1.004 318 G HN 0.554 nan 8.290 nan 0.000 0.548 319 C N 0.772 120.117 119.300 0.076 0.000 2.647 319 C HA 0.382 4.842 4.460 0.000 0.000 0.296 319 C C 1.985 177.037 174.990 0.104 0.000 1.403 319 C CA 0.209 59.273 59.018 0.077 0.000 1.781 319 C CB -1.357 26.426 27.740 0.072 0.000 2.464 319 C HN 0.741 nan 8.230 nan 0.000 0.559 320 N N 1.576 120.346 118.700 0.115 0.000 2.120 320 N HA -0.147 4.593 4.740 0.000 0.000 0.188 320 N C 1.629 177.212 175.510 0.122 0.000 1.024 320 N CA 1.374 54.517 53.050 0.155 0.000 0.852 320 N CB -0.107 38.481 38.487 0.169 0.000 1.003 320 N HN 0.436 nan 8.380 nan 0.000 0.424 321 L N 0.813 122.087 121.223 0.085 0.000 1.994 321 L HA -0.104 4.236 4.340 0.000 0.000 0.208 321 L C 1.441 178.338 176.870 0.045 0.000 1.071 321 L CA 1.893 56.769 54.840 0.060 0.000 0.745 321 L CB -1.027 41.060 42.059 0.047 0.000 0.892 321 L HN 0.157 nan 8.230 nan 0.000 0.431 322 D N -0.577 119.849 120.400 0.043 0.000 2.106 322 D HA -0.190 4.450 4.640 0.000 0.000 0.191 322 D C 2.230 178.538 176.300 0.013 0.000 0.997 322 D CA 1.794 55.810 54.000 0.027 0.000 0.834 322 D CB -0.218 40.599 40.800 0.029 0.000 0.956 322 D HN 0.377 nan 8.370 nan 0.000 0.448 323 S N 0.467 116.190 115.700 0.038 0.000 2.368 323 S HA -0.162 4.308 4.470 0.000 0.000 0.225 323 S C 1.952 176.520 174.600 -0.054 0.000 1.030 323 S CA 0.951 59.153 58.200 0.004 0.000 0.999 323 S CB -0.151 63.142 63.200 0.155 0.000 0.844 323 S HN 0.359 nan 8.310 nan 0.000 0.459 324 Q N 0.304 120.110 119.800 0.010 0.000 2.172 324 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 324 Q C 2.410 178.421 176.000 0.019 0.000 0.964 324 Q CA 0.786 56.591 55.803 0.004 0.000 0.855 324 Q CB -0.113 28.650 28.738 0.042 0.000 0.918 324 Q HN 0.453 nan 8.270 nan 0.000 0.444 325 R N 0.296 120.807 120.500 0.018 0.000 2.073 325 R HA -0.137 4.203 4.340 0.000 0.000 0.234 325 R C 2.312 178.640 176.300 0.047 0.000 1.134 325 R CA 0.980 57.106 56.100 0.043 0.000 0.952 325 R CB -0.387 29.926 30.300 0.022 0.000 0.850 325 R HN 0.138 nan 8.270 nan 0.000 0.433 326 L N 1.472 122.678 121.223 -0.027 0.000 2.042 326 L HA -0.215 4.125 4.340 0.000 0.000 0.210 326 L C 2.034 178.830 176.870 -0.123 0.000 1.076 326 L CA 1.820 56.611 54.840 -0.082 0.000 0.749 326 L CB -0.378 41.595 42.059 -0.143 0.000 0.893 326 L HN 0.176 nan 8.230 nan 0.000 0.432 327 Q N -2.018 117.685 119.800 -0.162 0.000 2.119 327 Q HA -0.237 4.103 4.340 0.000 0.000 0.201 327 Q C 2.163 178.102 176.000 -0.102 0.000 0.972 327 Q CA 1.833 57.510 55.803 -0.209 0.000 0.847 327 Q CB -0.394 28.164 28.738 -0.300 0.000 0.903 327 Q HN 0.637 nan 8.270 nan 0.000 0.433 328 Y N 1.377 121.608 120.300 -0.116 0.000 2.145 328 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 328 Y C 1.930 177.794 175.900 -0.060 0.000 1.145 328 Y CA 1.429 59.485 58.100 -0.073 0.000 1.148 328 Y CB -0.259 38.171 38.460 -0.050 0.000 0.981 328 Y HN -0.021 nan 8.280 nan 0.000 0.507 329 I N -0.070 120.469 120.570 -0.052 0.000 2.163 329 I HA -0.358 3.812 4.170 0.000 0.000 0.243 329 I C 2.305 178.324 176.117 -0.164 0.000 1.085 329 I CA 1.836 63.072 61.300 -0.106 0.000 1.347 329 I CB -0.403 37.598 38.000 0.002 0.000 1.044 329 I HN 0.252 nan 8.210 nan 0.000 0.408 330 I N 0.215 120.706 120.570 -0.132 0.000 2.252 330 I HA -0.256 3.914 4.170 0.000 0.000 0.245 330 I C 2.723 178.759 176.117 -0.134 0.000 1.102 330 I CA 1.889 63.124 61.300 -0.108 0.000 1.385 330 I CB -0.593 37.356 38.000 -0.085 0.000 1.064 330 I HN 0.408 nan 8.210 nan 0.000 0.414 331 T N -2.320 112.126 114.554 -0.180 0.000 2.851 331 T HA -0.035 4.315 4.350 0.000 0.000 0.262 331 T C 1.648 176.218 174.700 -0.217 0.000 1.043 331 T CA 1.002 63.002 62.100 -0.167 0.000 1.140 331 T CB -0.324 68.455 68.868 -0.148 0.000 0.872 331 T HN 0.299 nan 8.240 nan 0.000 0.446 332 N N 0.432 118.900 118.700 -0.386 0.000 2.439 332 N HA 0.120 4.860 4.740 0.000 0.000 0.176 332 N C 1.830 177.156 175.510 -0.307 0.000 1.029 332 N CA 0.710 53.508 53.050 -0.421 0.000 0.886 332 N CB 0.404 38.394 38.487 -0.828 0.000 1.057 332 N HN 0.241 nan 8.380 nan 0.000 0.437 333 V N 1.742 121.472 119.914 -0.306 0.000 2.374 333 V HA 0.011 4.131 4.120 0.000 0.000 0.241 333 V C 2.049 178.080 176.094 -0.105 0.000 1.034 333 V CA 0.939 63.142 62.300 -0.161 0.000 1.037 333 V CB -0.208 31.547 31.823 -0.113 0.000 0.682 333 V HN 0.167 nan 8.190 nan 0.000 0.463 334 L N -0.243 120.919 121.223 -0.101 0.000 2.558 334 L HA 0.170 4.510 4.340 0.000 0.000 0.225 334 L C 0.909 177.742 176.870 -0.062 0.000 1.128 334 L CA 0.148 54.949 54.840 -0.064 0.000 0.868 334 L CB -0.293 41.739 42.059 -0.046 0.000 1.006 334 L HN 0.258 nan 8.230 nan 0.000 0.454 335 K N -0.775 119.574 120.400 -0.085 0.000 3.160 335 K HA -0.180 4.140 4.320 0.000 0.000 0.280 335 K C 0.338 176.908 176.600 -0.050 0.000 1.154 335 K CA 0.959 57.205 56.287 -0.069 0.000 0.822 335 K CB -2.227 30.243 32.500 -0.051 0.000 1.239 335 K HN 0.366 nan 8.250 nan 0.000 0.489 336 A N 1.850 124.641 122.820 -0.047 0.000 2.923 336 A HA 0.233 4.553 4.320 0.000 0.000 0.306 336 A C 1.502 179.067 177.584 -0.032 0.000 1.542 336 A CA -0.443 51.579 52.037 -0.024 0.000 1.225 336 A CB 0.235 19.235 19.000 0.001 0.000 1.147 336 A HN 0.174 nan 8.150 nan 0.000 0.542 337 Q N 0.744 120.525 119.800 -0.032 0.000 2.291 337 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 337 Q C 1.078 177.066 176.000 -0.020 0.000 0.976 337 Q CA 2.093 57.875 55.803 -0.035 0.000 0.875 337 Q CB -0.200 28.521 28.738 -0.027 0.000 0.927 337 Q HN 0.730 nan 8.270 nan 0.000 0.450 338 T N -0.178 114.375 114.554 -0.002 0.000 3.071 338 T HA 0.054 4.404 4.350 0.000 0.000 0.239 338 T C 2.133 176.855 174.700 0.037 0.000 0.997 338 T CA 0.513 62.622 62.100 0.015 0.000 1.134 338 T CB 0.031 68.914 68.868 0.024 0.000 0.928 338 T HN 0.126 nan 8.240 nan 0.000 0.453 339 S N 1.516 117.253 115.700 0.062 0.000 2.380 339 S HA -0.124 4.346 4.470 0.000 0.000 0.229 339 S C 2.368 177.042 174.600 0.124 0.000 1.043 339 S CA 1.482 59.772 58.200 0.150 0.000 1.038 339 S CB -0.906 62.384 63.200 0.151 0.000 0.872 339 S HN 0.638 nan 8.310 nan 0.000 0.456 340 G N 1.311 110.112 108.800 0.001 0.000 2.470 340 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 340 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 340 G C 1.216 175.964 174.900 -0.254 0.000 1.121 340 G CA 0.508 45.532 45.100 -0.127 0.000 0.766 340 G HN 0.485 nan 8.290 nan 0.000 0.553 341 K N 0.162 120.457 120.400 -0.175 0.000 2.525 341 K HA 0.076 4.396 4.320 0.000 0.000 0.192 341 K C 1.321 177.759 176.600 -0.271 0.000 1.029 341 K CA 0.505 56.661 56.287 -0.218 0.000 1.029 341 K CB 0.246 32.709 32.500 -0.062 0.000 0.814 341 K HN 0.358 nan 8.250 nan 0.000 0.503 342 E N 0.532 120.590 120.200 -0.236 0.000 2.538 342 E HA 0.062 4.412 4.350 0.000 0.000 0.207 342 E C -0.752 175.592 176.600 -0.426 0.000 1.002 342 E CA -0.134 56.224 56.400 -0.069 0.000 0.952 342 E CB 1.325 31.176 29.700 0.251 0.000 1.031 342 E HN -0.087 nan 8.360 nan 0.000 0.476 343 V N 0.587 119.854 119.914 -1.078 0.000 2.581 343 V HA 0.482 4.602 4.120 0.000 0.000 0.303 343 V C -1.798 173.542 176.094 -1.256 0.000 1.041 343 V CA -0.560 60.901 62.300 -1.398 0.000 0.907 343 V CB 0.996 31.701 31.823 -1.863 0.000 0.994 343 V HN 0.135 nan 8.190 nan 0.000 0.442 344 W N 3.562 124.619 121.300 -0.406 0.000 3.022 344 W HA 0.688 5.348 4.660 0.000 0.000 0.335 344 W C -0.757 175.661 176.519 -0.168 0.000 1.133 344 W CA -0.866 56.353 57.345 -0.211 0.000 1.219 344 W CB 2.067 31.451 29.460 -0.126 0.000 1.409 344 W HN 0.395 nan 8.180 nan 0.000 0.507 345 V N 5.028 125.013 119.914 0.118 0.000 2.439 345 V HA 0.535 4.655 4.120 0.000 0.000 0.282 345 V C 0.254 176.410 176.094 0.103 0.000 1.039 345 V CA -0.694 61.646 62.300 0.067 0.000 0.913 345 V CB 0.393 32.238 31.823 0.036 0.000 0.983 345 V HN 0.496 nan 8.190 nan 0.000 0.460 346 I N 1.405 122.011 120.570 0.059 0.000 3.239 346 I HA 1.063 5.233 4.170 0.000 0.000 0.314 346 I C 0.468 176.587 176.117 0.004 0.000 1.126 346 I CA -0.280 61.044 61.300 0.040 0.000 0.973 346 I CB 2.166 40.188 38.000 0.037 0.000 1.252 346 I HN 0.918 nan 8.210 nan 0.000 0.463 347 G N 2.218 111.017 108.800 -0.002 0.000 2.503 347 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 347 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 347 G C -0.586 174.324 174.900 0.017 0.000 1.179 347 G CA 0.310 45.403 45.100 -0.012 0.000 0.944 347 G HN 1.137 nan 8.290 nan 0.000 0.580 348 E N 0.791 120.999 120.200 0.012 0.000 2.167 348 E HA 0.399 4.749 4.350 0.000 0.000 0.284 348 E C 0.348 176.962 176.600 0.023 0.000 1.016 348 E CA -0.482 55.933 56.400 0.025 0.000 0.817 348 E CB 0.580 30.292 29.700 0.019 0.000 1.080 348 E HN 0.457 nan 8.360 nan 0.000 0.397 349 Q N 2.842 122.662 119.800 0.032 0.000 2.330 349 Q HA 0.053 4.393 4.340 0.000 0.000 0.279 349 Q C 0.675 176.688 176.000 0.021 0.000 1.024 349 Q CA 1.571 57.392 55.803 0.030 0.000 0.900 349 Q CB 1.002 29.763 28.738 0.038 0.000 1.221 349 Q HN 0.973 nan 8.270 nan 0.000 0.396 350 G N 4.075 112.884 108.800 0.016 0.000 2.225 350 G HA2 -0.352 3.608 3.960 0.000 0.000 0.254 350 G HA3 -0.352 3.608 3.960 0.000 0.000 0.254 350 G C 0.756 175.656 174.900 -0.000 0.000 0.988 350 G CA 0.659 45.764 45.100 0.009 0.000 0.625 350 G HN 0.625 nan 8.290 nan 0.000 0.527 351 E N 0.250 120.449 120.200 -0.002 0.000 2.170 351 E HA 0.287 4.637 4.350 0.000 0.000 0.191 351 E C 0.931 177.526 176.600 -0.009 0.000 0.981 351 E CA 1.444 57.838 56.400 -0.011 0.000 0.830 351 E CB 0.191 29.884 29.700 -0.011 0.000 0.775 351 E HN 0.484 nan 8.360 nan 0.000 0.470 352 D N -1.860 118.538 120.400 -0.003 0.000 2.865 352 D HA 0.221 4.861 4.640 0.000 0.000 0.343 352 D C -1.606 174.695 176.300 0.002 0.000 1.372 352 D CA -0.553 53.446 54.000 -0.002 0.000 0.862 352 D CB 0.608 41.405 40.800 -0.005 0.000 1.425 352 D HN -0.189 nan 8.370 nan 0.000 0.501 353 K N 1.112 121.514 120.400 0.003 0.000 2.575 353 K HA 0.405 4.725 4.320 0.000 0.000 0.236 353 K C -0.990 175.613 176.600 0.005 0.000 0.976 353 K CA -0.525 55.765 56.287 0.004 0.000 0.985 353 K CB 1.668 34.170 32.500 0.003 0.000 1.198 353 K HN 0.194 nan 8.250 nan 0.000 0.464 354 V N 4.393 124.308 119.914 0.001 0.000 2.406 354 V HA 0.263 4.383 4.120 0.000 0.000 0.272 354 V C 0.019 176.119 176.094 0.010 0.000 1.043 354 V CA -0.752 61.548 62.300 0.000 0.000 0.915 354 V CB 0.902 32.709 31.823 -0.027 0.000 0.988 354 V HN 0.423 nan 8.190 nan 0.000 0.466 355 L N 4.655 125.894 121.223 0.027 0.000 2.325 355 L HA 0.767 5.107 4.340 0.000 0.000 0.278 355 L C 0.153 177.068 176.870 0.075 0.000 1.023 355 L CA 0.518 55.365 54.840 0.012 0.000 0.811 355 L CB 1.925 43.986 42.059 0.003 0.000 1.249 355 L HN 0.784 nan 8.230 nan 0.000 0.431 356 T N 1.206 115.794 114.554 0.056 0.000 2.883 356 T HA 0.618 4.968 4.350 0.000 0.000 0.301 356 T C -1.991 172.792 174.700 0.137 0.000 1.158 356 T CA -0.361 61.858 62.100 0.198 0.000 1.007 356 T CB 0.674 69.678 68.868 0.228 0.000 1.186 356 T HN 0.331 nan 8.240 nan 0.000 0.499 357 W N 2.725 124.147 121.300 0.202 0.000 2.587 357 W HA 0.603 5.263 4.660 -0.000 0.000 0.324 357 W C 0.658 177.320 176.519 0.238 0.000 1.040 357 W CA -0.560 56.910 57.345 0.208 0.000 1.222 357 W CB 1.582 31.111 29.460 0.114 0.000 1.381 357 W HN 0.806 nan 8.180 nan 0.000 0.483 358 S N 1.234 117.239 115.700 0.509 0.000 2.686 358 S HA 0.845 5.315 4.470 0.000 0.000 0.270 358 S C 0.358 175.148 174.600 0.316 0.000 1.194 358 S CA -0.211 58.209 58.200 0.367 0.000 0.990 358 S CB 1.497 64.940 63.200 0.405 0.000 1.029 358 S HN 0.820 nan 8.310 nan 0.000 0.560 359 G N 0.154 109.083 108.800 0.215 0.000 4.988 359 G HA2 0.227 4.187 3.960 0.000 0.000 0.227 359 G HA3 0.227 4.187 3.960 0.000 0.000 0.227 359 G C 0.564 175.538 174.900 0.123 0.000 0.955 359 G CA -0.222 44.977 45.100 0.164 0.000 0.784 359 G HN 0.633 nan 8.290 nan 0.000 0.537 360 Q N -0.486 119.396 119.800 0.136 0.000 2.389 360 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 360 Q C 0.839 176.889 176.000 0.083 0.000 0.944 360 Q CA 1.063 56.926 55.803 0.101 0.000 0.908 360 Q CB 0.493 29.298 28.738 0.111 0.000 1.002 360 Q HN 0.558 nan 8.270 nan 0.000 0.493 361 E N 0.396 120.650 120.200 0.090 0.000 2.441 361 E HA 0.103 4.453 4.350 0.000 0.000 0.207 361 E C -0.334 176.302 176.600 0.060 0.000 0.803 361 E CA 0.358 56.800 56.400 0.069 0.000 1.240 361 E CB 0.959 30.700 29.700 0.068 0.000 1.233 361 E HN 0.506 nan 8.360 nan 0.000 0.590 362 E N -0.331 119.912 120.200 0.072 0.000 2.407 362 E HA 0.349 4.699 4.350 0.000 0.000 0.279 362 E C -1.075 175.559 176.600 0.057 0.000 1.012 362 E CA -0.741 55.691 56.400 0.054 0.000 0.800 362 E CB 1.701 31.426 29.700 0.042 0.000 1.276 362 E HN -0.206 nan 8.360 nan 0.000 0.452 363 V N 1.580 121.513 119.914 0.031 0.000 2.614 363 V HA 0.235 4.355 4.120 0.000 0.000 0.291 363 V C -0.283 175.802 176.094 -0.015 0.000 1.049 363 V CA -0.273 62.034 62.300 0.012 0.000 1.038 363 V CB 1.200 33.024 31.823 0.001 0.000 0.980 363 V HN 0.506 nan 8.190 nan 0.000 0.481 364 V N 4.203 124.079 119.914 -0.062 0.000 2.444 364 V HA 0.351 4.471 4.120 0.000 0.000 0.294 364 V C 0.199 176.174 176.094 -0.198 0.000 1.022 364 V CA -0.517 61.694 62.300 -0.148 0.000 0.850 364 V CB 1.815 33.476 31.823 -0.270 0.000 0.992 364 V HN 0.893 nan 8.190 nan 0.000 0.426 365 S N 2.409 118.020 115.700 -0.149 0.000 2.579 365 S HA 0.085 4.555 4.470 0.000 0.000 0.275 365 S C 1.294 175.798 174.600 -0.160 0.000 1.345 365 S CA -0.194 57.939 58.200 -0.112 0.000 1.031 365 S CB 0.355 63.514 63.200 -0.067 0.000 0.892 365 S HN 0.918 nan 8.310 nan 0.000 0.529 366 H N 2.364 121.320 119.070 -0.190 0.000 2.352 366 H HA -0.148 4.408 4.556 0.000 0.000 0.299 366 H C 2.083 177.314 175.328 -0.161 0.000 1.097 366 H CA 2.194 58.123 56.048 -0.198 0.000 1.311 366 H CB -0.291 29.395 29.762 -0.126 0.000 1.377 366 H HN 0.813 nan 8.280 nan 0.000 0.504 367 T N -1.734 112.743 114.554 -0.129 0.000 2.759 367 T HA -0.111 4.239 4.350 0.000 0.000 0.269 367 T C 2.346 176.939 174.700 -0.179 0.000 1.042 367 T CA 1.508 63.518 62.100 -0.150 0.000 1.140 367 T CB -0.539 68.297 68.868 -0.054 0.000 0.864 367 T HN 0.175 nan 8.240 nan 0.000 0.455 368 S N 1.662 117.257 115.700 -0.174 0.000 2.368 368 S HA -0.093 4.377 4.470 0.000 0.000 0.224 368 S C 2.303 176.776 174.600 -0.212 0.000 1.029 368 S CA 1.028 59.133 58.200 -0.158 0.000 0.988 368 S CB -0.426 62.691 63.200 -0.139 0.000 0.838 368 S HN 0.614 nan 8.310 nan 0.000 0.462 369 Q N 0.441 119.990 119.800 -0.418 0.000 2.112 369 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 369 Q C 2.256 178.164 176.000 -0.154 0.000 0.987 369 Q CA 1.546 57.012 55.803 -0.560 0.000 0.858 369 Q CB -0.408 27.717 28.738 -1.022 0.000 0.905 369 Q HN 0.371 nan 8.270 nan 0.000 0.420 370 V N 1.183 120.932 119.914 -0.276 0.000 2.379 370 V HA -0.285 3.835 4.120 0.000 0.000 0.245 370 V C 2.314 178.368 176.094 -0.067 0.000 1.044 370 V CA 2.093 64.284 62.300 -0.181 0.000 1.036 370 V CB -0.639 30.996 31.823 -0.313 0.000 0.664 370 V HN 0.481 nan 8.190 nan 0.000 0.453 371 Q N 0.414 120.170 119.800 -0.074 0.000 2.079 371 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 371 Q C 1.959 177.961 176.000 0.003 0.000 0.974 371 Q CA 1.919 57.703 55.803 -0.033 0.000 0.840 371 Q CB -0.715 28.000 28.738 -0.038 0.000 0.898 371 Q HN 0.503 nan 8.270 nan 0.000 0.430 372 L N 1.159 122.400 121.223 0.030 0.000 2.056 372 L HA -0.110 4.230 4.340 0.000 0.000 0.207 372 L C 2.640 179.560 176.870 0.084 0.000 1.078 372 L CA 1.450 56.331 54.840 0.068 0.000 0.749 372 L CB -0.580 41.558 42.059 0.132 0.000 0.901 372 L HN 0.488 nan 8.230 nan 0.000 0.433 373 S N -0.809 114.974 115.700 0.137 0.000 2.414 373 S HA -0.084 4.386 4.470 0.000 0.000 0.227 373 S C 1.736 176.366 174.600 0.050 0.000 1.022 373 S CA 0.730 58.992 58.200 0.105 0.000 0.958 373 S CB -0.432 62.875 63.200 0.179 0.000 0.797 373 S HN 0.367 nan 8.310 nan 0.000 0.493 374 N N 2.395 121.117 118.700 0.038 0.000 2.084 374 N HA -0.035 4.705 4.740 0.000 0.000 0.190 374 N C 1.870 177.387 175.510 0.012 0.000 1.030 374 N CA 1.439 54.500 53.050 0.019 0.000 0.849 374 N CB -0.448 38.044 38.487 0.009 0.000 1.012 374 N HN 0.533 nan 8.380 nan 0.000 0.423 375 R N 0.653 121.158 120.500 0.010 0.000 2.096 375 R HA 0.067 4.407 4.340 0.000 0.000 0.235 375 R C 2.203 178.504 176.300 0.002 0.000 1.127 375 R CA 1.268 57.370 56.100 0.004 0.000 0.968 375 R CB -0.274 30.026 30.300 -0.001 0.000 0.861 375 R HN 0.200 nan 8.270 nan 0.000 0.440 376 A N 0.737 123.559 122.820 0.003 0.000 1.929 376 A HA -0.091 4.229 4.320 0.000 0.000 0.216 376 A C 2.037 179.621 177.584 -0.001 0.000 1.176 376 A CA 0.993 53.027 52.037 -0.005 0.000 0.628 376 A CB -0.194 18.795 19.000 -0.019 0.000 0.816 376 A HN 0.079 nan 8.150 nan 0.000 0.444 377 M N -0.086 119.515 119.600 0.003 0.000 2.213 377 M HA -0.132 4.348 4.480 0.000 0.000 0.263 377 M C 1.783 178.087 176.300 0.007 0.000 1.062 377 M CA 1.301 56.604 55.300 0.005 0.000 1.105 377 M CB -1.511 31.095 32.600 0.009 0.000 1.385 377 M HN 0.539 nan 8.290 nan 0.000 0.417 378 E N 0.123 120.327 120.200 0.007 0.000 2.070 378 E HA -0.225 4.125 4.350 0.000 0.000 0.197 378 E C 1.944 178.550 176.600 0.009 0.000 1.004 378 E CA 1.312 57.716 56.400 0.007 0.000 0.805 378 E CB -0.250 29.454 29.700 0.005 0.000 0.744 378 E HN 0.344 nan 8.360 nan 0.000 0.451 379 L N -0.200 121.028 121.223 0.010 0.000 2.395 379 L HA -0.068 4.272 4.340 0.000 0.000 0.218 379 L C 1.984 178.865 176.870 0.018 0.000 1.130 379 L CA 0.504 55.354 54.840 0.016 0.000 0.826 379 L CB 0.147 42.219 42.059 0.020 0.000 0.941 379 L HN 0.131 nan 8.230 nan 0.000 0.451 380 L N -0.966 120.265 121.223 0.014 0.000 2.609 380 L HA 0.112 4.452 4.340 0.000 0.000 0.230 380 L C 2.546 179.423 176.870 0.011 0.000 1.087 380 L CA 0.532 55.380 54.840 0.014 0.000 0.874 380 L CB -0.314 41.750 42.059 0.008 0.000 1.114 380 L HN 0.156 nan 8.230 nan 0.000 0.488 381 R N -0.030 120.475 120.500 0.009 0.000 2.127 381 R HA -0.102 4.238 4.340 0.000 0.000 0.238 381 R C 1.390 177.695 176.300 0.010 0.000 1.134 381 R CA 1.888 57.993 56.100 0.009 0.000 0.975 381 R CB -1.295 29.010 30.300 0.008 0.000 0.865 381 R HN 0.379 nan 8.270 nan 0.000 0.447 382 V N -1.835 118.086 119.914 0.011 0.000 3.647 382 V HA 0.241 4.362 4.120 0.000 0.000 0.279 382 V C 0.314 176.416 176.094 0.013 0.000 1.314 382 V CA -0.250 62.057 62.300 0.011 0.000 1.125 382 V CB -0.434 31.396 31.823 0.010 0.000 0.907 382 V HN 0.079 nan 8.190 nan 0.000 0.434 383 K N 1.378 121.787 120.400 0.015 0.000 2.118 383 K HA 0.613 4.933 4.320 0.000 0.000 0.267 383 K C 0.605 177.216 176.600 0.019 0.000 0.991 383 K CA 0.190 56.488 56.287 0.017 0.000 0.916 383 K CB 1.770 34.281 32.500 0.018 0.000 1.041 383 K HN 0.385 nan 8.250 nan 0.000 0.455 384 G N 0.469 109.283 108.800 0.024 0.000 2.641 384 G HA2 0.121 4.081 3.960 0.000 0.000 0.239 384 G HA3 0.121 4.081 3.960 0.000 0.000 0.239 384 G C -0.270 174.648 174.900 0.030 0.000 1.402 384 G CA -0.207 44.909 45.100 0.027 0.000 1.046 384 G HN 0.471 nan 8.290 nan 0.000 0.565 385 Q N -0.010 119.810 119.800 0.033 0.000 2.215 385 Q HA 0.196 4.536 4.340 0.000 0.000 0.337 385 Q C 0.151 176.173 176.000 0.036 0.000 0.887 385 Q CA -0.211 55.612 55.803 0.033 0.000 1.134 385 Q CB 1.033 29.788 28.738 0.028 0.000 1.303 385 Q HN 0.434 nan 8.270 nan 0.000 0.421 386 R N -0.125 120.407 120.500 0.052 0.000 2.738 386 R HA 0.179 4.519 4.340 0.000 0.000 0.268 386 R C 1.324 177.654 176.300 0.050 0.000 1.062 386 R CA 0.027 56.168 56.100 0.069 0.000 1.158 386 R CB 0.587 30.955 30.300 0.114 0.000 1.046 386 R HN 0.074 nan 8.270 nan 0.000 0.493 387 S N 0.770 116.471 115.700 0.001 0.000 2.374 387 S HA -0.182 4.288 4.470 0.000 0.000 0.227 387 S C 1.415 175.873 174.600 -0.237 0.000 1.037 387 S CA 1.451 59.553 58.200 -0.163 0.000 1.024 387 S CB -0.168 62.847 63.200 -0.307 0.000 0.861 387 S HN 0.585 nan 8.310 nan 0.000 0.456 388 W N 1.662 122.963 121.300 0.002 0.000 2.388 388 W HA 0.008 4.668 4.660 0.000 0.000 0.294 388 W C 2.834 179.351 176.519 -0.004 0.000 1.212 388 W CA 0.701 58.044 57.345 -0.003 0.000 1.271 388 W CB -0.736 28.719 29.460 -0.009 0.000 1.126 388 W HN 0.155 nan 8.180 nan 0.000 0.535 389 S N 0.336 116.137 115.700 0.168 0.000 2.355 389 S HA -0.174 4.296 4.470 0.000 0.000 0.222 389 S C 1.914 176.545 174.600 0.051 0.000 1.031 389 S CA 1.555 59.812 58.200 0.095 0.000 0.993 389 S CB -0.829 62.414 63.200 0.071 0.000 0.859 389 S HN 0.028 nan 8.310 nan 0.000 0.453 390 V N 1.773 121.701 119.914 0.023 0.000 2.343 390 V HA -0.151 3.969 4.120 0.000 0.000 0.247 390 V C 2.619 178.706 176.094 -0.012 0.000 1.051 390 V CA 1.931 64.233 62.300 0.003 0.000 1.036 390 V CB -1.505 30.310 31.823 -0.012 0.000 0.654 390 V HN 0.595 nan 8.190 nan 0.000 0.451 391 G N -0.256 108.515 108.800 -0.049 0.000 2.422 391 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 391 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 391 G C 1.578 176.479 174.900 0.001 0.000 1.146 391 G CA 0.937 46.001 45.100 -0.060 0.000 0.769 391 G HN 0.480 nan 8.290 nan 0.000 0.547 392 L N 0.674 121.921 121.223 0.040 0.000 2.056 392 L HA -0.065 4.275 4.340 0.000 0.000 0.207 392 L C 3.123 180.016 176.870 0.040 0.000 1.078 392 L CA 1.299 56.169 54.840 0.050 0.000 0.749 392 L CB -0.473 41.621 42.059 0.059 0.000 0.901 392 L HN 0.370 nan 8.230 nan 0.000 0.433 393 S N -0.226 115.497 115.700 0.038 0.000 2.356 393 S HA -0.163 4.307 4.470 0.000 0.000 0.223 393 S C 2.016 176.639 174.600 0.040 0.000 1.032 393 S CA 1.503 59.733 58.200 0.050 0.000 1.005 393 S CB -0.238 62.992 63.200 0.051 0.000 0.867 393 S HN 0.163 nan 8.310 nan 0.000 0.449 394 V N 2.263 122.188 119.914 0.018 0.000 2.343 394 V HA -0.136 3.984 4.120 0.000 0.000 0.247 394 V C 2.972 179.065 176.094 -0.002 0.000 1.051 394 V CA 1.813 64.113 62.300 0.001 0.000 1.036 394 V CB -1.426 30.392 31.823 -0.009 0.000 0.654 394 V HN 0.651 nan 8.190 nan 0.000 0.451 395 A N -0.143 122.682 122.820 0.008 0.000 1.940 395 A HA -0.317 4.003 4.320 0.000 0.000 0.219 395 A C 2.028 179.625 177.584 0.023 0.000 1.176 395 A CA 2.299 54.344 52.037 0.013 0.000 0.631 395 A CB -0.676 18.338 19.000 0.024 0.000 0.814 395 A HN 0.621 nan 8.150 nan 0.000 0.446 396 D N -0.866 119.560 120.400 0.042 0.000 2.117 396 D HA -0.124 4.516 4.640 0.000 0.000 0.198 396 D C 2.020 178.346 176.300 0.042 0.000 0.982 396 D CA 1.585 55.635 54.000 0.082 0.000 0.828 396 D CB -0.199 40.686 40.800 0.141 0.000 0.967 396 D HN 0.456 nan 8.370 nan 0.000 0.464 397 M N -0.503 119.055 119.600 -0.070 0.000 2.086 397 M HA -0.147 4.333 4.480 0.000 0.000 0.261 397 M C 2.239 178.447 176.300 -0.154 0.000 1.067 397 M CA 0.877 55.993 55.300 -0.306 0.000 1.116 397 M CB -0.137 32.303 32.600 -0.267 0.000 1.348 397 M HN -0.013 nan 8.290 nan 0.000 0.407 398 V N 0.565 120.442 119.914 -0.063 0.000 2.332 398 V HA -0.301 3.819 4.120 0.000 0.000 0.248 398 V C 2.052 178.143 176.094 -0.006 0.000 1.055 398 V CA 2.206 64.490 62.300 -0.026 0.000 1.038 398 V CB -0.814 31.002 31.823 -0.011 0.000 0.651 398 V HN 0.481 nan 8.190 nan 0.000 0.450 399 D N 0.140 120.546 120.400 0.010 0.000 2.123 399 D HA -0.152 4.488 4.640 0.000 0.000 0.196 399 D C 2.322 178.649 176.300 0.044 0.000 0.992 399 D CA 1.887 55.907 54.000 0.033 0.000 0.833 399 D CB -0.108 40.722 40.800 0.050 0.000 0.954 399 D HN 0.404 nan 8.370 nan 0.000 0.455 400 S N -0.578 115.154 115.700 0.053 0.000 2.368 400 S HA -0.076 4.394 4.470 0.000 0.000 0.225 400 S C 2.172 176.799 174.600 0.045 0.000 1.030 400 S CA 0.731 58.982 58.200 0.085 0.000 0.999 400 S CB -0.135 63.166 63.200 0.169 0.000 0.844 400 S HN 0.336 nan 8.310 nan 0.000 0.459 401 I N 1.507 122.081 120.570 0.008 0.000 2.163 401 I HA -0.146 4.024 4.170 0.000 0.000 0.240 401 I C 2.468 178.603 176.117 0.030 0.000 1.081 401 I CA 1.156 62.467 61.300 0.017 0.000 1.353 401 I CB -0.595 37.411 38.000 0.009 0.000 1.054 401 I HN 0.245 nan 8.210 nan 0.000 0.407 402 V N -1.218 118.712 119.914 0.027 0.000 2.427 402 V HA -0.114 4.006 4.120 0.000 0.000 0.248 402 V C 1.568 177.680 176.094 0.031 0.000 1.051 402 V CA 1.784 64.102 62.300 0.030 0.000 1.048 402 V CB -0.822 31.018 31.823 0.027 0.000 0.666 402 V HN 0.417 nan 8.190 nan 0.000 0.456 403 N N 0.955 119.675 118.700 0.033 0.000 2.322 403 N HA 0.054 4.794 4.740 0.000 0.000 0.194 403 N C 0.551 176.083 175.510 0.036 0.000 1.126 403 N CA 0.672 53.742 53.050 0.033 0.000 0.845 403 N CB -0.344 38.164 38.487 0.036 0.000 0.976 403 N HN 0.683 nan 8.380 nan 0.000 0.475 404 N N 1.260 119.982 118.700 0.038 0.000 2.725 404 N HA -0.178 4.562 4.740 0.000 0.000 0.251 404 N C 0.398 175.934 175.510 0.045 0.000 1.031 404 N CA 0.440 53.513 53.050 0.038 0.000 0.720 404 N CB -0.854 37.650 38.487 0.029 0.000 0.930 404 N HN 0.297 nan 8.380 nan 0.000 0.543 405 K N 0.624 121.059 120.400 0.059 0.000 2.365 405 K HA -0.008 4.312 4.320 0.000 0.000 0.199 405 K C 0.203 176.842 176.600 0.066 0.000 1.045 405 K CA 0.376 56.703 56.287 0.066 0.000 0.962 405 K CB 0.093 32.644 32.500 0.087 0.000 0.759 405 K HN 0.229 nan 8.250 nan 0.000 0.469 406 K N 1.361 121.802 120.400 0.067 0.000 3.257 406 K HA -0.196 4.124 4.320 0.000 0.000 0.270 406 K C -0.441 176.202 176.600 0.072 0.000 0.984 406 K CA 0.789 57.113 56.287 0.061 0.000 0.739 406 K CB -1.438 31.087 32.500 0.041 0.000 1.351 406 K HN 0.343 nan 8.250 nan 0.000 0.463 407 K N 0.179 120.648 120.400 0.115 0.000 2.123 407 K HA 0.400 4.720 4.320 0.000 0.000 0.259 407 K C -0.155 176.507 176.600 0.104 0.000 0.960 407 K CA -0.753 55.594 56.287 0.100 0.000 0.872 407 K CB 1.366 33.944 32.500 0.129 0.000 1.079 407 K HN -0.039 nan 8.250 nan 0.000 0.440 408 V N 4.805 124.721 119.914 0.003 0.000 2.461 408 V HA 0.217 4.337 4.120 0.000 0.000 0.275 408 V C -0.275 175.741 176.094 -0.130 0.000 1.047 408 V CA -0.240 62.029 62.300 -0.052 0.000 0.955 408 V CB 0.749 32.514 31.823 -0.096 0.000 0.988 408 V HN 0.744 nan 8.190 nan 0.000 0.471 409 H N 2.215 121.260 119.070 -0.041 0.000 2.679 409 H HA 0.268 4.824 4.556 0.000 0.000 0.360 409 H C -0.427 174.865 175.328 -0.060 0.000 1.105 409 H CA -0.516 55.563 56.048 0.053 0.000 1.196 409 H CB 2.189 31.986 29.762 0.057 0.000 1.636 409 H HN 0.544 nan 8.280 nan 0.000 0.531 410 S N 2.980 118.780 115.700 0.167 0.000 2.423 410 S HA 0.243 4.713 4.470 0.000 0.000 0.302 410 S C 0.147 174.806 174.600 0.098 0.000 1.143 410 S CA -0.700 57.549 58.200 0.082 0.000 1.080 410 S CB -1.137 62.185 63.200 0.203 0.000 1.081 410 S HN 0.428 nan 8.310 nan 0.000 0.522 411 V N 2.874 122.815 119.914 0.045 0.000 2.960 411 V HA 0.691 4.811 4.120 0.000 0.000 0.315 411 V C 0.102 176.228 176.094 0.055 0.000 1.087 411 V CA -1.048 61.286 62.300 0.058 0.000 0.982 411 V CB 1.644 33.495 31.823 0.047 0.000 1.039 411 V HN 0.588 nan 8.190 nan 0.000 0.437 412 S N 2.397 118.150 115.700 0.088 0.000 2.481 412 S HA 0.631 5.101 4.470 0.000 0.000 0.282 412 S C 0.221 174.954 174.600 0.220 0.000 1.243 412 S CA 0.322 58.609 58.200 0.145 0.000 1.078 412 S CB 0.094 63.389 63.200 0.159 0.000 0.916 412 S HN 1.547 nan 8.310 nan 0.000 0.495 413 A N 2.951 125.855 122.820 0.141 0.000 2.469 413 A HA 0.705 5.025 4.320 0.000 0.000 0.299 413 A C -0.602 176.765 177.584 -0.361 0.000 1.098 413 A CA -0.922 51.117 52.037 0.005 0.000 0.737 413 A CB 0.744 19.682 19.000 -0.104 0.000 1.312 413 A HN 0.667 nan 8.150 nan 0.000 0.414 414 L N 1.688 122.364 121.223 -0.912 0.000 2.584 414 L HA 0.385 4.725 4.340 0.000 0.000 0.272 414 L C 1.091 177.685 176.870 -0.461 0.000 1.195 414 L CA 1.298 55.362 54.840 -1.294 0.000 0.920 414 L CB 0.626 41.911 42.059 -1.289 0.000 1.173 414 L HN 0.870 nan 8.230 nan 0.000 0.489 415 A N 4.856 127.502 122.820 -0.290 0.000 2.308 415 A HA 0.083 4.403 4.320 0.000 0.000 0.217 415 A C 1.075 178.713 177.584 0.089 0.000 1.216 415 A CA -0.191 51.868 52.037 0.037 0.000 0.864 415 A CB -0.342 18.689 19.000 0.052 0.000 0.902 415 A HN 0.741 nan 8.150 nan 0.000 0.499 416 K N 0.339 120.698 120.400 -0.068 0.000 2.491 416 K HA 0.242 4.562 4.320 0.000 0.000 0.279 416 K C 1.133 177.586 176.600 -0.245 0.000 1.026 416 K CA 1.060 57.281 56.287 -0.110 0.000 1.070 416 K CB -0.210 32.227 32.500 -0.105 0.000 0.887 416 K HN 0.730 nan 8.250 nan 0.000 0.481 417 G N 2.956 111.586 108.800 -0.282 0.000 2.175 417 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 417 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 417 G C -0.802 173.669 174.900 -0.716 0.000 0.982 417 G CA 0.182 44.986 45.100 -0.494 0.000 0.641 417 G HN 0.580 nan 8.290 nan 0.000 0.527 418 Y N -1.236 119.001 120.300 -0.105 0.000 2.468 418 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 418 Y C 0.955 176.820 175.900 -0.059 0.000 1.021 418 Y CA -1.263 56.727 58.100 -0.183 0.000 1.079 418 Y CB 1.016 39.349 38.460 -0.210 0.000 1.226 418 Y HN 0.232 nan 8.280 nan 0.000 0.460 419 Y N 0.431 120.798 120.300 0.112 0.000 3.721 419 Y HA -0.320 4.230 4.550 0.000 0.000 0.218 419 Y C 0.755 176.667 175.900 0.020 0.000 1.188 419 Y CA 1.033 59.167 58.100 0.057 0.000 1.607 419 Y CB -2.095 36.400 38.460 0.059 0.000 1.496 419 Y HN 0.825 nan 8.280 nan 0.000 0.626 420 D N -0.931 119.517 120.400 0.080 0.000 2.837 420 D HA -0.223 4.417 4.640 0.000 0.000 0.230 420 D C -0.202 176.116 176.300 0.029 0.000 1.152 420 D CA 1.214 55.232 54.000 0.031 0.000 0.736 420 D CB -0.801 40.022 40.800 0.038 0.000 1.084 420 D HN 0.587 nan 8.370 nan 0.000 0.429 421 I N 0.093 120.686 120.570 0.040 0.000 2.371 421 I HA 0.202 4.372 4.170 0.000 0.000 0.290 421 I C 1.285 177.379 176.117 -0.038 0.000 1.028 421 I CA -0.087 61.222 61.300 0.015 0.000 1.345 421 I CB 1.129 39.163 38.000 0.057 0.000 1.407 421 I HN 0.011 nan 8.210 nan 0.000 0.501 422 N N 2.405 121.071 118.700 -0.056 0.000 2.171 422 N HA 0.040 4.780 4.740 0.000 0.000 0.212 422 N C -0.255 175.200 175.510 -0.091 0.000 1.184 422 N CA -0.215 52.793 53.050 -0.071 0.000 0.888 422 N CB 0.604 39.055 38.487 -0.060 0.000 1.038 422 N HN 0.649 nan 8.380 nan 0.000 0.517 423 S N -0.085 115.537 115.700 -0.129 0.000 2.687 423 S HA 0.306 4.776 4.470 0.000 0.000 0.283 423 S C -0.003 174.562 174.600 -0.058 0.000 1.170 423 S CA -0.784 57.299 58.200 -0.195 0.000 1.008 423 S CB 1.399 64.311 63.200 -0.480 0.000 1.026 423 S HN 0.032 nan 8.310 nan 0.000 0.541 424 E N 1.161 121.392 120.200 0.052 0.000 1.892 424 E HA 0.344 4.694 4.350 0.000 0.000 0.271 424 E C -0.341 176.401 176.600 0.236 0.000 1.146 424 E CA -0.464 56.065 56.400 0.215 0.000 1.096 424 E CB 0.179 30.192 29.700 0.523 0.000 1.155 424 E HN 0.539 nan 8.360 nan 0.000 0.458 425 V N -0.979 118.989 119.914 0.090 0.000 2.962 425 V HA 0.594 4.714 4.120 0.000 0.000 0.313 425 V C -0.730 175.394 176.094 0.050 0.000 1.099 425 V CA -1.121 61.272 62.300 0.155 0.000 0.971 425 V CB 1.327 33.205 31.823 0.091 0.000 1.028 425 V HN 0.194 nan 8.190 nan 0.000 0.430 426 F N 3.004 122.979 119.950 0.042 0.000 2.420 426 F HA 0.818 5.345 4.527 0.000 0.000 0.342 426 F C 0.041 175.853 175.800 0.020 0.000 1.113 426 F CA -0.492 57.518 58.000 0.017 0.000 1.059 426 F CB 1.733 40.748 39.000 0.025 0.000 1.128 426 F HN 0.358 nan 8.300 nan 0.000 0.475 427 L N 1.502 122.796 121.223 0.118 0.000 2.376 427 L HA 0.396 4.736 4.340 0.000 0.000 0.258 427 L C -0.260 176.648 176.870 0.063 0.000 1.013 427 L CA -1.064 53.827 54.840 0.086 0.000 0.822 427 L CB 2.281 44.375 42.059 0.058 0.000 1.388 427 L HN 0.427 nan 8.230 nan 0.000 0.413 428 S N 1.763 117.495 115.700 0.054 0.000 2.510 428 S HA 0.601 5.071 4.470 0.000 0.000 0.279 428 S C -0.664 173.942 174.600 0.009 0.000 1.284 428 S CA -0.124 58.100 58.200 0.040 0.000 1.059 428 S CB -0.241 62.991 63.200 0.053 0.000 0.901 428 S HN 0.361 nan 8.310 nan 0.000 0.491 429 L N 6.338 127.536 121.223 -0.041 0.000 2.434 429 L HA 0.496 4.836 4.340 0.000 0.000 0.260 429 L C -2.414 174.327 176.870 -0.215 0.000 0.983 429 L CA -2.442 52.325 54.840 -0.121 0.000 0.820 429 L CB 2.622 44.557 42.059 -0.207 0.000 1.361 429 L HN 0.444 nan 8.230 nan 0.000 0.410 430 P HA 0.089 nan 4.420 nan 0.000 0.269 430 P C -0.979 176.042 177.300 -0.464 0.000 1.263 430 P CA -0.104 62.589 63.100 -0.678 0.000 0.813 430 P CB 0.311 31.265 31.700 -1.244 0.000 0.868 431 C N 5.307 124.423 119.300 -0.306 0.000 2.498 431 C HA 0.460 4.920 4.460 0.000 0.000 0.316 431 C C 0.839 175.765 174.990 -0.106 0.000 1.209 431 C CA -0.779 58.126 59.018 -0.189 0.000 1.518 431 C CB 1.058 28.725 27.740 -0.121 0.000 2.147 431 C HN 0.489 nan 8.230 nan 0.000 0.483 432 I N 3.754 124.277 120.570 -0.078 0.000 2.517 432 I HA 0.178 4.348 4.170 0.000 0.000 0.285 432 I C -0.197 175.937 176.117 0.029 0.000 1.106 432 I CA 0.557 61.853 61.300 -0.007 0.000 1.402 432 I CB 0.204 38.197 38.000 -0.011 0.000 1.399 432 I HN 0.402 nan 8.210 nan 0.000 0.535 433 L N 6.396 127.670 121.223 0.086 0.000 2.317 433 L HA 0.766 5.106 4.340 0.000 0.000 0.281 433 L C 0.491 177.398 176.870 0.061 0.000 1.024 433 L CA -0.325 54.555 54.840 0.066 0.000 0.810 433 L CB 1.688 43.778 42.059 0.051 0.000 1.240 433 L HN 0.746 nan 8.230 nan 0.000 0.427 434 G N 0.257 109.083 108.800 0.043 0.000 2.870 434 G HA2 0.283 4.243 3.960 0.000 0.000 0.299 434 G HA3 0.283 4.243 3.960 0.000 0.000 0.299 434 G C 0.345 175.267 174.900 0.038 0.000 1.324 434 G CA -0.061 45.064 45.100 0.040 0.000 0.808 434 G HN 0.442 nan 8.290 nan 0.000 0.535 435 T N 0.993 115.568 114.554 0.035 0.000 2.721 435 T HA -0.144 4.206 4.350 0.000 0.000 0.268 435 T C 1.493 176.221 174.700 0.046 0.000 1.038 435 T CA 1.626 63.749 62.100 0.038 0.000 1.145 435 T CB -0.147 68.738 68.868 0.028 0.000 0.858 435 T HN 0.388 nan 8.240 nan 0.000 0.459 436 N N 0.619 119.343 118.700 0.040 0.000 2.279 436 N HA 0.325 5.065 4.740 0.000 0.000 0.226 436 N C 1.032 176.575 175.510 0.056 0.000 1.126 436 N CA 0.608 53.685 53.050 0.044 0.000 0.846 436 N CB 0.894 39.396 38.487 0.025 0.000 1.050 436 N HN 0.537 nan 8.380 nan 0.000 0.502 437 G N 0.206 109.041 108.800 0.059 0.000 2.503 437 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 437 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 437 G C -0.609 174.315 174.900 0.040 0.000 1.179 437 G CA -0.443 44.694 45.100 0.062 0.000 0.944 437 G HN 0.040 nan 8.290 nan 0.000 0.580 438 V N 2.261 122.196 119.914 0.034 0.000 2.415 438 V HA 0.410 4.530 4.120 0.000 0.000 0.267 438 V C 1.659 177.758 176.094 0.008 0.000 1.042 438 V CA 1.157 63.462 62.300 0.008 0.000 1.000 438 V CB 0.905 32.721 31.823 -0.011 0.000 1.015 438 V HN 1.418 nan 8.190 nan 0.000 0.478 439 S N 2.990 118.692 115.700 0.004 0.000 2.503 439 S HA 0.204 4.674 4.470 0.000 0.000 0.217 439 S C 0.428 175.023 174.600 -0.007 0.000 0.999 439 S CA -0.070 58.132 58.200 0.004 0.000 0.914 439 S CB 0.330 63.535 63.200 0.009 0.000 0.782 439 S HN 0.725 nan 8.310 nan 0.000 0.520 440 E N 0.202 120.385 120.200 -0.028 0.000 2.388 440 E HA 0.477 4.827 4.350 0.000 0.000 0.289 440 E C -1.896 174.644 176.600 -0.101 0.000 0.944 440 E CA -0.489 55.884 56.400 -0.045 0.000 0.792 440 E CB 2.043 31.721 29.700 -0.036 0.000 1.239 440 E HN 0.035 nan 8.360 nan 0.000 0.412 441 V N 5.117 124.950 119.914 -0.135 0.000 2.406 441 V HA 0.309 4.429 4.120 0.000 0.000 0.272 441 V C 0.339 176.301 176.094 -0.221 0.000 1.043 441 V CA -0.757 61.385 62.300 -0.264 0.000 0.915 441 V CB 0.762 32.271 31.823 -0.523 0.000 0.988 441 V HN 0.648 nan 8.190 nan 0.000 0.466 442 I N 4.878 125.293 120.570 -0.260 0.000 2.588 442 I HA 0.165 4.335 4.170 0.000 0.000 0.283 442 I C 0.761 176.772 176.117 -0.176 0.000 1.119 442 I CA 0.003 61.176 61.300 -0.212 0.000 1.419 442 I CB 0.420 38.237 38.000 -0.305 0.000 1.394 442 I HN 0.612 nan 8.210 nan 0.000 0.562 443 K N 4.612 124.958 120.400 -0.089 0.000 2.298 443 K HA 0.341 4.661 4.320 0.000 0.000 0.280 443 K C 0.328 176.929 176.600 0.002 0.000 1.032 443 K CA -0.286 55.971 56.287 -0.050 0.000 0.958 443 K CB 0.894 33.384 32.500 -0.016 0.000 0.978 443 K HN 0.773 nan 8.250 nan 0.000 0.472 444 T N -1.554 113.021 114.554 0.035 0.000 2.888 444 T HA 0.426 4.776 4.350 0.000 0.000 0.288 444 T C -0.244 174.546 174.700 0.150 0.000 1.063 444 T CA -0.885 61.295 62.100 0.133 0.000 1.010 444 T CB 1.663 70.641 68.868 0.184 0.000 1.214 444 T HN 0.313 nan 8.240 nan 0.000 0.533 445 T N 1.610 116.286 114.554 0.203 0.000 2.779 445 T HA 0.712 5.062 4.350 0.000 0.000 0.280 445 T C -1.215 173.612 174.700 0.212 0.000 0.987 445 T CA -0.556 61.650 62.100 0.175 0.000 0.966 445 T CB 0.941 69.894 68.868 0.142 0.000 0.933 445 T HN 0.618 nan 8.240 nan 0.000 0.442 446 L N 2.801 124.140 121.223 0.193 0.000 2.526 446 L HA 0.491 4.831 4.340 0.000 0.000 0.263 446 L C -0.288 176.668 176.870 0.144 0.000 0.943 446 L CA -0.647 54.310 54.840 0.193 0.000 0.859 446 L CB 1.841 44.052 42.059 0.253 0.000 1.313 446 L HN 0.478 nan 8.230 nan 0.000 0.406 451 V N 3.216 123.141 119.914 0.018 0.000 2.871 451 V HA -0.078 4.042 4.120 0.000 0.000 0.256 451 V C 2.922 178.987 176.094 -0.048 0.000 1.082 451 V CA 2.283 64.582 62.300 -0.003 0.000 1.105 451 V CB -0.994 30.839 31.823 0.016 0.000 0.713 451 V HN 0.856 nan 8.190 nan 0.000 0.473 452 T N -0.992 113.542 114.554 -0.033 0.000 2.962 452 T HA -0.246 4.104 4.350 0.000 0.000 0.270 452 T C 1.697 176.372 174.700 -0.041 0.000 1.088 452 T CA 1.523 63.581 62.100 -0.069 0.000 1.127 452 T CB -0.324 68.582 68.868 0.064 0.000 0.883 452 T HN 0.708 nan 8.240 nan 0.000 0.493 453 E N 1.720 121.912 120.200 -0.014 0.000 2.070 453 E HA -0.302 4.048 4.350 0.000 0.000 0.197 453 E C 2.131 178.717 176.600 -0.022 0.000 1.004 453 E CA 1.468 57.863 56.400 -0.009 0.000 0.805 453 E CB -0.308 29.392 29.700 0.000 0.000 0.744 453 E HN 0.578 nan 8.360 nan 0.000 0.451 454 K N 0.218 120.598 120.400 -0.035 0.000 2.074 454 K HA -0.153 4.167 4.320 0.000 0.000 0.209 454 K C 2.334 178.902 176.600 -0.055 0.000 1.048 454 K CA 1.846 58.109 56.287 -0.040 0.000 0.926 454 K CB -0.207 32.268 32.500 -0.042 0.000 0.713 454 K HN 0.240 nan 8.250 nan 0.000 0.444 455 L N 0.687 121.851 121.223 -0.098 0.000 2.027 455 L HA -0.209 4.131 4.340 0.000 0.000 0.206 455 L C 2.523 179.369 176.870 -0.041 0.000 1.074 455 L CA 1.331 56.105 54.840 -0.111 0.000 0.745 455 L CB -0.421 41.480 42.059 -0.263 0.000 0.898 455 L HN 0.230 nan 8.230 nan 0.000 0.433 456 Q N -0.246 119.540 119.800 -0.023 0.000 2.167 456 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 456 Q C 2.490 178.494 176.000 0.006 0.000 0.970 456 Q CA 1.793 57.599 55.803 0.005 0.000 0.855 456 Q CB -0.054 28.693 28.738 0.014 0.000 0.911 456 Q HN 0.625 nan 8.270 nan 0.000 0.438 457 S N -0.373 115.326 115.700 -0.001 0.000 2.368 457 S HA -0.105 4.365 4.470 0.000 0.000 0.224 457 S C 2.103 176.707 174.600 0.008 0.000 1.029 457 S CA 1.216 59.418 58.200 0.004 0.000 0.988 457 S CB -0.301 62.898 63.200 -0.002 0.000 0.838 457 S HN 0.139 nan 8.310 nan 0.000 0.462 458 S N 2.662 118.363 115.700 0.002 0.000 2.359 458 S HA -0.002 4.468 4.470 0.000 0.000 0.224 458 S C 2.393 177.009 174.600 0.027 0.000 1.035 458 S CA 1.237 59.443 58.200 0.010 0.000 1.018 458 S CB -1.033 62.170 63.200 0.004 0.000 0.876 458 S HN 0.806 nan 8.310 nan 0.000 0.448 459 A N 0.973 123.809 122.820 0.027 0.000 1.883 459 A HA -0.145 4.175 4.320 0.000 0.000 0.217 459 A C 2.316 179.936 177.584 0.061 0.000 1.186 459 A CA 2.146 54.207 52.037 0.041 0.000 0.624 459 A CB -1.166 17.850 19.000 0.028 0.000 0.822 459 A HN 0.480 nan 8.150 nan 0.000 0.444 460 S N -0.682 115.048 115.700 0.051 0.000 2.368 460 S HA -0.155 4.315 4.470 0.000 0.000 0.225 460 S C 2.364 177.014 174.600 0.083 0.000 1.030 460 S CA 2.024 60.269 58.200 0.074 0.000 0.999 460 S CB -0.461 62.767 63.200 0.047 0.000 0.844 460 S HN 0.763 nan 8.310 nan 0.000 0.459 461 S N 0.534 116.264 115.700 0.050 0.000 2.371 461 S HA 0.019 4.489 4.470 0.000 0.000 0.224 461 S C 1.845 176.468 174.600 0.038 0.000 1.029 461 S CA 1.108 59.329 58.200 0.036 0.000 0.978 461 S CB -0.576 62.636 63.200 0.019 0.000 0.833 461 S HN 0.586 nan 8.310 nan 0.000 0.466 462 I N 1.324 121.922 120.570 0.048 0.000 2.179 462 I HA -0.185 3.985 4.170 0.000 0.000 0.242 462 I C 2.726 178.851 176.117 0.013 0.000 1.088 462 I CA 1.791 63.113 61.300 0.036 0.000 1.357 462 I CB -0.611 37.418 38.000 0.049 0.000 1.051 462 I HN 0.517 nan 8.210 nan 0.000 0.409 463 H N 0.698 119.736 119.070 -0.053 0.000 2.290 463 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 463 H C 2.406 177.697 175.328 -0.061 0.000 1.087 463 H CA 2.043 58.045 56.048 -0.077 0.000 1.291 463 H CB 0.213 29.953 29.762 -0.038 0.000 1.369 463 H HN 0.228 nan 8.280 nan 0.000 0.492 464 S N 0.827 116.455 115.700 -0.120 0.000 2.365 464 S HA -0.174 4.296 4.470 0.000 0.000 0.225 464 S C 2.329 176.849 174.600 -0.134 0.000 1.039 464 S CA 1.296 59.407 58.200 -0.148 0.000 1.033 464 S CB -0.452 62.726 63.200 -0.036 0.000 0.887 464 S HN 0.371 nan 8.310 nan 0.000 0.447 465 L N 1.216 122.393 121.223 -0.076 0.000 2.017 465 L HA -0.176 4.165 4.340 0.000 0.000 0.208 465 L C 2.578 179.386 176.870 -0.103 0.000 1.073 465 L CA 1.450 56.259 54.840 -0.052 0.000 0.745 465 L CB -0.337 41.731 42.059 0.015 0.000 0.894 465 L HN 0.320 nan 8.230 nan 0.000 0.432 466 Q N -0.804 118.899 119.800 -0.161 0.000 2.135 466 Q HA -0.303 4.037 4.340 0.000 0.000 0.204 466 Q C 2.191 178.094 176.000 -0.161 0.000 0.981 466 Q CA 1.904 57.583 55.803 -0.207 0.000 0.856 466 Q CB -0.136 28.338 28.738 -0.440 0.000 0.902 466 Q HN 0.603 nan 8.270 nan 0.000 0.425 467 Q N 0.023 119.684 119.800 -0.232 0.000 2.297 467 Q HA -0.198 4.143 4.340 0.000 0.000 0.208 467 Q C 1.330 177.273 176.000 -0.095 0.000 0.981 467 Q CA 1.046 56.739 55.803 -0.183 0.000 0.876 467 Q CB 0.124 28.700 28.738 -0.270 0.000 0.921 467 Q HN 0.464 nan 8.270 nan 0.000 0.446 468 Q N -0.475 119.274 119.800 -0.085 0.000 2.319 468 Q HA 0.173 4.513 4.340 0.000 0.000 0.202 468 Q C -0.162 175.813 176.000 -0.042 0.000 0.896 468 Q CA -0.104 55.667 55.803 -0.054 0.000 0.942 468 Q CB 0.592 29.302 28.738 -0.047 0.000 1.083 468 Q HN 0.265 nan 8.270 nan 0.000 0.510 469 L N 0.892 122.092 121.223 -0.038 0.000 2.357 469 L HA 0.342 4.682 4.340 0.000 0.000 0.273 469 L C -0.277 176.587 176.870 -0.009 0.000 1.080 469 L CA -0.771 54.053 54.840 -0.027 0.000 0.803 469 L CB 0.931 42.980 42.059 -0.018 0.000 1.174 469 L HN -0.238 nan 8.230 nan 0.000 0.443 470 K N 2.547 122.938 120.400 -0.015 0.000 2.316 470 K HA 0.503 4.823 4.320 0.000 0.000 0.267 470 K C -0.802 175.792 176.600 -0.010 0.000 1.025 470 K CA -0.293 55.987 56.287 -0.011 0.000 0.896 470 K CB 1.047 33.537 32.500 -0.015 0.000 1.124 470 K HN 0.190 nan 8.250 nan 0.000 0.451 471 L N 0.000 121.219 121.223 -0.006 0.000 2.949 471 L HA 0.000 4.340 4.340 0.000 0.000 0.249 471 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 471 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 471 L HN 0.000 nan 8.230 nan 0.000 0.502