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 3i65_1_A DATA FIRST_RESID 160 DATA SEQUENCE SYNPEFFLYD IFLKFCLKYI DGEICHDLFL LLGKYNILPY DTSNDSIYAC DATA SEQUENCE TNIKHLDFIN PFGVAAGFDK NGVCIDSILK LGFSFIEIGT ITPRGQTGNA DATA SEQUENCE KPRIFRDVES RSIINSCGFN NMGCDKVTEN LILFRKRQEE DKLLSKHIVG DATA SEQUENCE VSIGKNKDTV NIVDDLKYCI NKIGRYADYI AINVSSPNXX XXXXXXEAGK DATA SEQUENCE LKNIILSVKE EIDNLEKNNI MNDEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXFLWFNT TKKKPLVFVK LAPDLNQEQK KEIADVLLET NIDGMIISNT DATA SEQUENCE TTQINDIKSF ENKKGGVSGA KLKDISTKFI CEMYNYTNKQ IPIIASGGIF DATA SEQUENCE SGLDALEKIE AGASVCQLYS CLVFNGMKSA VQIKRELNHL LYQRGYYNLK DATA SEQUENCE EAIGRKHS 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 160 S HA 0.000 nan 4.470 nan 0.000 0.327 160 S C 0.000 174.585 174.600 -0.025 0.000 1.055 160 S CA 0.000 58.275 58.200 0.125 0.000 1.107 160 S CB 0.000 63.267 63.200 0.111 0.000 0.593 161 Y N 3.189 123.452 120.300 -0.061 0.000 2.224 161 Y HA 0.158 4.671 4.550 -0.062 0.000 0.289 161 Y C 1.060 176.954 175.900 -0.011 0.000 1.146 161 Y CA 1.759 59.816 58.100 -0.072 0.000 1.182 161 Y CB 0.128 38.562 38.460 -0.042 0.000 0.983 161 Y HN 0.275 nan 8.280 nan 0.000 0.524 162 N N 1.281 120.109 118.700 0.214 0.000 2.420 162 N HA 0.004 4.707 4.740 -0.062 0.000 0.262 162 N C -1.996 173.674 175.510 0.266 0.000 1.144 162 N CA -1.512 51.685 53.050 0.245 0.000 0.952 162 N CB 1.149 39.835 38.487 0.332 0.000 1.081 162 N HN 0.071 nan 8.380 nan 0.000 0.480 163 P HA -0.102 nan 4.420 nan 0.000 0.217 163 P C 0.638 178.070 177.300 0.219 0.000 1.150 163 P CA 1.286 64.493 63.100 0.178 0.000 0.832 163 P CB 0.476 32.221 31.700 0.074 0.000 0.787 164 E N -0.807 119.490 120.200 0.162 0.000 2.058 164 E HA -0.161 4.152 4.350 -0.062 0.000 0.194 164 E C 1.961 178.647 176.600 0.145 0.000 0.997 164 E CA 1.113 57.564 56.400 0.085 0.000 0.801 164 E CB -0.627 29.032 29.700 -0.069 0.000 0.746 164 E HN 0.248 nan 8.360 nan 0.000 0.450 165 F N -0.092 119.990 119.950 0.220 0.000 2.186 165 F HA -0.112 4.378 4.527 -0.062 0.000 0.299 165 F C 2.117 178.069 175.800 0.253 0.000 1.090 165 F CA 0.884 59.014 58.000 0.217 0.000 1.307 165 F CB -0.312 38.778 39.000 0.150 0.000 1.019 165 F HN -0.002 nan 8.300 nan 0.000 0.489 166 F N 0.229 120.346 119.950 0.280 0.000 2.075 166 F HA -0.237 4.253 4.527 -0.061 0.000 0.297 166 F C 2.032 177.916 175.800 0.140 0.000 1.113 166 F CA 1.269 59.374 58.000 0.176 0.000 1.218 166 F CB -0.314 38.753 39.000 0.111 0.000 0.984 166 F HN -0.185 nan 8.300 nan 0.000 0.472 167 L N -0.509 120.792 121.223 0.130 0.000 2.042 167 L HA -0.259 4.044 4.340 -0.062 0.000 0.210 167 L C 2.145 178.963 176.870 -0.088 0.000 1.076 167 L CA 1.765 56.573 54.840 -0.053 0.000 0.749 167 L CB -1.472 40.545 42.059 -0.070 0.000 0.893 167 L HN 0.185 nan 8.230 nan 0.000 0.432 168 Y N -0.055 120.274 120.300 0.049 0.000 2.242 168 Y HA -0.209 4.304 4.550 -0.062 0.000 0.291 168 Y C 2.334 178.313 175.900 0.131 0.000 1.137 168 Y CA 1.518 59.688 58.100 0.116 0.000 1.181 168 Y CB -0.218 38.272 38.460 0.049 0.000 0.989 168 Y HN 0.268 nan 8.280 nan 0.000 0.527 169 D N -0.723 119.791 120.400 0.190 0.000 2.333 169 D HA -0.019 4.584 4.640 -0.062 0.000 0.208 169 D C 2.126 178.434 176.300 0.014 0.000 0.984 169 D CA 0.596 54.662 54.000 0.110 0.000 0.873 169 D CB 0.013 40.887 40.800 0.122 0.000 0.935 169 D HN 0.357 nan 8.370 nan 0.000 0.521 170 I N 0.324 120.830 120.570 -0.107 0.000 2.163 170 I HA -0.237 3.896 4.170 -0.062 0.000 0.240 170 I C 2.263 178.449 176.117 0.115 0.000 1.081 170 I CA 0.831 62.082 61.300 -0.081 0.000 1.353 170 I CB -0.234 37.644 38.000 -0.203 0.000 1.054 170 I HN -0.096 nan 8.210 nan 0.000 0.407 171 F N 1.126 121.080 119.950 0.007 0.000 2.161 171 F HA -0.278 4.211 4.527 -0.062 0.000 0.300 171 F C 2.293 178.286 175.800 0.322 0.000 1.089 171 F CA 1.520 59.585 58.000 0.108 0.000 1.282 171 F CB 0.006 39.024 39.000 0.031 0.000 1.010 171 F HN -0.045 nan 8.300 nan 0.000 0.485 172 L N 0.389 121.772 121.223 0.266 0.000 2.156 172 L HA -0.164 4.139 4.340 -0.062 0.000 0.208 172 L C 2.386 179.325 176.870 0.114 0.000 1.095 172 L CA 1.391 56.350 54.840 0.200 0.000 0.770 172 L CB -0.552 41.545 42.059 0.064 0.000 0.914 172 L HN -0.014 nan 8.230 nan 0.000 0.439 173 K N -0.752 119.711 120.400 0.106 0.000 2.032 173 K HA -0.248 4.035 4.320 -0.062 0.000 0.209 173 K C 2.071 178.713 176.600 0.070 0.000 1.048 173 K CA 2.120 58.454 56.287 0.079 0.000 0.927 173 K CB -0.417 32.126 32.500 0.071 0.000 0.712 173 K HN 0.313 nan 8.250 nan 0.000 0.441 174 F N 1.452 121.379 119.950 -0.039 0.000 2.069 174 F HA -0.325 4.165 4.527 -0.062 0.000 0.298 174 F C 2.340 178.124 175.800 -0.027 0.000 1.113 174 F CA 1.546 59.547 58.000 0.002 0.000 1.214 174 F CB -0.476 38.533 39.000 0.015 0.000 0.978 174 F HN 0.022 nan 8.300 nan 0.000 0.474 175 C N 0.814 120.147 119.300 0.055 0.000 2.413 175 C HA -0.180 4.243 4.460 -0.062 0.000 0.276 175 C C 2.818 177.766 174.990 -0.070 0.000 1.248 175 C CA 1.089 60.076 59.018 -0.052 0.000 1.742 175 C CB -1.506 26.201 27.740 -0.055 0.000 2.017 175 C HN 0.579 nan 8.230 nan 0.000 0.481 176 L N 0.654 121.858 121.223 -0.032 0.000 2.079 176 L HA -0.223 4.080 4.340 -0.062 0.000 0.210 176 L C 2.709 179.508 176.870 -0.118 0.000 1.081 176 L CA 1.773 56.590 54.840 -0.038 0.000 0.752 176 L CB -0.516 41.550 42.059 0.010 0.000 0.896 176 L HN 0.446 nan 8.230 nan 0.000 0.433 177 K N -0.982 119.263 120.400 -0.259 0.000 2.044 177 K HA -0.168 4.115 4.320 -0.062 0.000 0.204 177 K C 1.995 178.290 176.600 -0.508 0.000 1.049 177 K CA 1.456 57.466 56.287 -0.461 0.000 0.945 177 K CB -0.048 31.999 32.500 -0.755 0.000 0.724 177 K HN 0.149 nan 8.250 nan 0.000 0.440 178 Y N 0.311 120.419 120.300 -0.320 0.000 2.479 178 Y HA 0.210 4.722 4.550 -0.062 0.000 0.283 178 Y C 0.686 176.463 175.900 -0.204 0.000 1.109 178 Y CA -0.197 57.709 58.100 -0.323 0.000 1.239 178 Y CB 0.574 38.678 38.460 -0.594 0.000 1.108 178 Y HN -0.082 nan 8.280 nan 0.000 0.548 179 I N 0.886 121.430 120.570 -0.043 0.000 2.412 179 I HA 0.125 4.258 4.170 -0.062 0.000 0.296 179 I C -0.228 175.873 176.117 -0.027 0.000 0.987 179 I CA -1.327 59.958 61.300 -0.025 0.000 1.180 179 I CB 1.090 39.074 38.000 -0.027 0.000 1.340 179 I HN 0.063 nan 8.210 nan 0.000 0.455 180 D N 3.483 123.867 120.400 -0.026 0.000 2.548 180 D HA 0.036 4.639 4.640 -0.062 0.000 0.231 180 D C 1.469 177.732 176.300 -0.061 0.000 1.142 180 D CA 0.761 54.731 54.000 -0.050 0.000 0.866 180 D CB 1.193 41.958 40.800 -0.059 0.000 1.190 180 D HN 0.744 nan 8.370 nan 0.000 0.469 181 G N 2.919 111.663 108.800 -0.093 0.000 2.459 181 G HA2 -0.342 3.581 3.960 -0.062 0.000 0.217 181 G HA3 -0.342 3.581 3.960 -0.062 0.000 0.217 181 G C 1.278 176.141 174.900 -0.062 0.000 1.183 181 G CA 0.976 46.028 45.100 -0.080 0.000 0.776 181 G HN 0.724 nan 8.290 nan 0.000 0.552 182 E N -0.171 119.959 120.200 -0.118 0.000 2.085 182 E HA -0.136 4.177 4.350 -0.062 0.000 0.194 182 E C 2.516 179.105 176.600 -0.019 0.000 0.994 182 E CA 0.845 57.195 56.400 -0.084 0.000 0.801 182 E CB -0.122 29.501 29.700 -0.128 0.000 0.743 182 E HN 0.320 nan 8.360 nan 0.000 0.453 183 I N 0.879 121.426 120.570 -0.038 0.000 2.163 183 I HA -0.324 3.809 4.170 -0.062 0.000 0.243 183 I C 2.490 178.590 176.117 -0.028 0.000 1.085 183 I CA 0.898 62.181 61.300 -0.028 0.000 1.347 183 I CB -1.289 36.691 38.000 -0.034 0.000 1.044 183 I HN 0.410 nan 8.210 nan 0.000 0.408 184 C N -0.243 119.050 119.300 -0.012 0.000 2.413 184 C HA -0.227 4.196 4.460 -0.062 0.000 0.276 184 C C 2.848 177.888 174.990 0.084 0.000 1.236 184 C CA 1.202 60.220 59.018 0.001 0.000 1.735 184 C CB -1.379 26.420 27.740 0.099 0.000 2.031 184 C HN 0.547 nan 8.230 nan 0.000 0.474 185 H N 1.151 120.226 119.070 0.007 0.000 2.289 185 H HA -0.142 4.377 4.556 -0.062 0.000 0.296 185 H C 1.744 177.053 175.328 -0.032 0.000 1.091 185 H CA 2.321 58.347 56.048 -0.037 0.000 1.274 185 H CB -0.274 29.391 29.762 -0.162 0.000 1.364 185 H HN 0.421 nan 8.280 nan 0.000 0.490 186 D N -0.245 120.174 120.400 0.031 0.000 2.178 186 D HA -0.126 4.477 4.640 -0.062 0.000 0.202 186 D C 2.293 178.567 176.300 -0.042 0.000 0.974 186 D CA 0.853 54.845 54.000 -0.013 0.000 0.841 186 D CB -0.432 40.373 40.800 0.009 0.000 0.953 186 D HN 0.324 nan 8.370 nan 0.000 0.478 187 L N -0.227 120.941 121.223 -0.091 0.000 2.017 187 L HA -0.090 4.213 4.340 -0.062 0.000 0.208 187 L C 2.022 178.803 176.870 -0.149 0.000 1.073 187 L CA 1.580 56.325 54.840 -0.158 0.000 0.745 187 L CB -0.813 41.073 42.059 -0.288 0.000 0.894 187 L HN -0.073 nan 8.230 nan 0.000 0.432 188 F N -0.848 119.123 119.950 0.037 0.000 2.186 188 F HA -0.177 4.313 4.527 -0.063 0.000 0.299 188 F C 2.256 178.031 175.800 -0.042 0.000 1.090 188 F CA 0.946 58.962 58.000 0.027 0.000 1.307 188 F CB -0.389 38.617 39.000 0.009 0.000 1.019 188 F HN 0.045 nan 8.300 nan 0.000 0.489 189 L N -0.461 120.772 121.223 0.017 0.000 2.042 189 L HA -0.242 4.061 4.340 -0.062 0.000 0.210 189 L C 2.443 179.340 176.870 0.046 0.000 1.076 189 L CA 0.926 55.752 54.840 -0.024 0.000 0.749 189 L CB -0.640 41.361 42.059 -0.097 0.000 0.893 189 L HN 0.226 nan 8.230 nan 0.000 0.432 190 L N -0.344 120.920 121.223 0.067 0.000 2.093 190 L HA -0.152 4.151 4.340 -0.062 0.000 0.208 190 L C 2.270 179.266 176.870 0.211 0.000 1.085 190 L CA 1.567 56.491 54.840 0.140 0.000 0.755 190 L CB -0.324 41.802 42.059 0.111 0.000 0.904 190 L HN 0.093 nan 8.230 nan 0.000 0.435 191 L N -0.636 120.688 121.223 0.168 0.000 2.083 191 L HA -0.094 4.209 4.340 -0.062 0.000 0.209 191 L C 2.529 179.501 176.870 0.169 0.000 1.083 191 L CA 1.151 56.108 54.840 0.196 0.000 0.752 191 L CB -1.421 40.788 42.059 0.249 0.000 0.899 191 L HN 0.460 nan 8.230 nan 0.000 0.433 192 G N -0.001 108.876 108.800 0.128 0.000 2.418 192 G HA2 -0.285 3.638 3.960 -0.062 0.000 0.217 192 G HA3 -0.285 3.638 3.960 -0.062 0.000 0.217 192 G C 1.683 176.610 174.900 0.046 0.000 1.158 192 G CA 0.729 45.875 45.100 0.078 0.000 0.771 192 G HN 0.286 nan 8.290 nan 0.000 0.545 193 K N -0.551 119.857 120.400 0.015 0.000 2.097 193 K HA -0.079 4.204 4.320 -0.062 0.000 0.206 193 K C 1.504 177.923 176.600 -0.302 0.000 1.049 193 K CA 0.908 57.110 56.287 -0.141 0.000 0.933 193 K CB -0.238 32.156 32.500 -0.177 0.000 0.717 193 K HN 0.434 nan 8.250 nan 0.000 0.442 194 Y N 0.961 121.282 120.300 0.035 0.000 2.462 194 Y HA 0.122 4.635 4.550 -0.062 0.000 0.293 194 Y C 0.142 176.064 175.900 0.036 0.000 1.195 194 Y CA 0.139 58.257 58.100 0.030 0.000 1.276 194 Y CB -0.337 38.134 38.460 0.018 0.000 1.082 194 Y HN 0.228 nan 8.280 nan 0.000 0.514 195 N N 1.365 120.130 118.700 0.108 0.000 2.738 195 N HA -0.211 4.492 4.740 -0.062 0.000 0.249 195 N C 0.126 175.682 175.510 0.077 0.000 1.047 195 N CA 0.621 53.734 53.050 0.105 0.000 0.707 195 N CB -1.040 37.509 38.487 0.103 0.000 0.937 195 N HN 0.635 nan 8.380 nan 0.000 0.545 196 I N -2.464 118.156 120.570 0.083 0.000 3.947 196 I HA 0.319 4.452 4.170 -0.062 0.000 0.327 196 I C 0.085 176.234 176.117 0.053 0.000 1.519 196 I CA -0.556 60.782 61.300 0.063 0.000 1.122 196 I CB 0.115 38.174 38.000 0.098 0.000 1.146 196 I HN -0.028 nan 8.210 nan 0.000 0.442 197 L N 2.029 123.213 121.223 -0.064 0.000 2.439 197 L HA 0.544 4.847 4.340 -0.062 0.000 0.259 197 L C -2.064 174.631 176.870 -0.292 0.000 1.129 197 L CA -1.780 52.871 54.840 -0.315 0.000 0.803 197 L CB 0.217 42.121 42.059 -0.260 0.000 1.161 197 L HN -0.061 nan 8.230 nan 0.000 0.462 198 P HA 0.128 nan 4.420 nan 0.000 0.274 198 P C -1.470 175.747 177.300 -0.137 0.000 1.237 198 P CA -0.003 62.768 63.100 -0.549 0.000 0.793 198 P CB 0.310 31.175 31.700 -1.392 0.000 0.977 199 Y N -0.390 119.828 120.300 -0.136 0.000 2.360 199 Y HA 0.234 4.747 4.550 -0.062 0.000 0.337 199 Y C 0.781 176.820 175.900 0.232 0.000 1.039 199 Y CA -1.048 57.077 58.100 0.042 0.000 1.109 199 Y CB 1.538 40.019 38.460 0.035 0.000 1.201 199 Y HN 0.267 nan 8.280 nan 0.000 0.458 200 D N 2.283 122.916 120.400 0.388 0.000 2.393 200 D HA 0.041 4.644 4.640 -0.062 0.000 0.232 200 D C 0.607 177.011 176.300 0.173 0.000 1.192 200 D CA -0.146 54.009 54.000 0.258 0.000 0.882 200 D CB 0.820 41.688 40.800 0.113 0.000 1.038 200 D HN 0.670 nan 8.370 nan 0.000 0.499 201 T N -0.182 114.479 114.554 0.178 0.000 3.186 201 T HA 0.232 4.545 4.350 -0.062 0.000 0.257 201 T C 0.565 175.318 174.700 0.088 0.000 1.029 201 T CA -0.536 61.643 62.100 0.131 0.000 0.916 201 T CB -0.075 68.888 68.868 0.157 0.000 1.041 201 T HN 0.074 nan 8.240 nan 0.000 0.562 202 S N 2.610 118.352 115.700 0.071 0.000 2.610 202 S HA 0.382 4.815 4.470 -0.062 0.000 0.273 202 S C 0.238 174.860 174.600 0.037 0.000 1.274 202 S CA -0.807 57.419 58.200 0.043 0.000 1.023 202 S CB 0.490 63.703 63.200 0.021 0.000 0.962 202 S HN 0.427 nan 8.310 nan 0.000 0.523 203 N N 2.990 121.706 118.700 0.027 0.000 2.497 203 N HA 0.102 4.805 4.740 -0.062 0.000 0.268 203 N C -0.666 174.851 175.510 0.012 0.000 1.171 203 N CA 0.106 53.167 53.050 0.019 0.000 0.948 203 N CB 0.327 38.820 38.487 0.009 0.000 1.069 203 N HN 0.528 nan 8.380 nan 0.000 0.460 204 D N 0.105 120.511 120.400 0.011 0.000 2.345 204 D HA -0.025 4.578 4.640 -0.062 0.000 0.247 204 D C 0.405 176.699 176.300 -0.009 0.000 1.108 204 D CA 0.043 54.049 54.000 0.010 0.000 0.894 204 D CB 0.906 41.717 40.800 0.018 0.000 1.203 204 D HN 0.280 nan 8.370 nan 0.000 0.430 205 S N 1.180 116.882 115.700 0.003 0.000 2.525 205 S HA -0.003 4.430 4.470 -0.062 0.000 0.285 205 S C 1.791 176.336 174.600 -0.091 0.000 1.283 205 S CA -0.694 57.498 58.200 -0.013 0.000 1.072 205 S CB -0.060 63.182 63.200 0.071 0.000 0.867 205 S HN 0.435 nan 8.310 nan 0.000 0.492 206 I N 2.984 123.404 120.570 -0.251 0.000 2.567 206 I HA -0.078 4.055 4.170 -0.062 0.000 0.257 206 I C 0.937 176.837 176.117 -0.361 0.000 1.184 206 I CA 1.211 62.307 61.300 -0.340 0.000 1.451 206 I CB -0.555 37.188 38.000 -0.428 0.000 1.089 206 I HN 0.708 nan 8.210 nan 0.000 0.441 207 Y N 1.457 121.717 120.300 -0.066 0.000 2.529 207 Y HA 0.355 4.868 4.550 -0.062 0.000 0.290 207 Y C 2.123 177.986 175.900 -0.062 0.000 1.177 207 Y CA 0.185 58.223 58.100 -0.104 0.000 1.305 207 Y CB 0.043 38.402 38.460 -0.169 0.000 1.047 207 Y HN 0.286 nan 8.280 nan 0.000 0.522 208 A N -1.569 121.280 122.820 0.048 0.000 2.571 208 A HA 0.238 4.521 4.320 -0.062 0.000 0.274 208 A C 0.290 177.863 177.584 -0.019 0.000 1.196 208 A CA -0.400 51.645 52.037 0.015 0.000 0.957 208 A CB -0.729 18.292 19.000 0.036 0.000 1.150 208 A HN 0.275 nan 8.150 nan 0.000 0.539 209 C N 0.028 119.318 119.300 -0.017 0.000 2.741 209 C HA 0.535 4.958 4.460 -0.062 0.000 0.403 209 C C 1.053 176.040 174.990 -0.005 0.000 1.282 209 C CA 0.687 59.702 59.018 -0.006 0.000 2.053 209 C CB 0.300 28.030 27.740 -0.016 0.000 2.731 209 C HN 0.597 nan 8.230 nan 0.000 0.680 210 T N 2.129 116.702 114.554 0.032 0.000 2.762 210 T HA 0.567 4.880 4.350 -0.062 0.000 0.301 210 T C -1.759 173.026 174.700 0.141 0.000 1.299 210 T CA -0.616 61.498 62.100 0.023 0.000 1.005 210 T CB 1.207 70.021 68.868 -0.089 0.000 1.377 210 T HN 0.949 nan 8.240 nan 0.000 0.504 211 N N 1.355 120.122 118.700 0.112 0.000 2.591 211 N HA 0.427 5.130 4.740 -0.062 0.000 0.263 211 N C -1.801 173.771 175.510 0.105 0.000 1.308 211 N CA -0.719 52.424 53.050 0.155 0.000 0.837 211 N CB 1.502 40.002 38.487 0.021 0.000 1.548 211 N HN 0.618 nan 8.380 nan 0.000 0.493 212 I N 1.567 122.218 120.570 0.134 0.000 2.439 212 I HA 0.216 4.349 4.170 -0.062 0.000 0.283 212 I C 0.464 176.568 176.117 -0.022 0.000 1.023 212 I CA -0.546 60.778 61.300 0.040 0.000 1.100 212 I CB 1.077 39.127 38.000 0.083 0.000 1.238 212 I HN 0.685 nan 8.210 nan 0.000 0.445 213 K N 3.237 123.572 120.400 -0.109 0.000 1.824 213 K HA -0.284 3.999 4.320 -0.062 0.000 0.120 213 K C 0.363 176.759 176.600 -0.339 0.000 1.268 213 K CA 1.510 57.648 56.287 -0.248 0.000 0.420 213 K CB -0.664 31.754 32.500 -0.137 0.000 0.586 213 K HN 0.666 nan 8.250 nan 0.000 0.907 214 H N 0.545 119.591 119.070 -0.040 0.000 2.538 214 H HA 0.157 4.676 4.556 -0.062 0.000 0.286 214 H C -0.064 175.200 175.328 -0.107 0.000 1.035 214 H CA 0.023 56.032 56.048 -0.065 0.000 1.169 214 H CB -0.151 29.573 29.762 -0.063 0.000 1.417 214 H HN 0.092 nan 8.280 nan 0.000 0.567 215 L N 2.616 123.795 121.223 -0.073 0.000 2.260 215 L HA 0.213 4.516 4.340 -0.062 0.000 0.289 215 L C -0.509 176.141 176.870 -0.366 0.000 1.057 215 L CA -0.370 54.332 54.840 -0.229 0.000 0.811 215 L CB 0.776 42.700 42.059 -0.225 0.000 1.184 215 L HN -0.072 nan 8.230 nan 0.000 0.429 216 D N 5.400 125.569 120.400 -0.385 0.000 2.303 216 D HA 0.282 4.885 4.640 -0.062 0.000 0.236 216 D C -0.904 175.162 176.300 -0.390 0.000 1.068 216 D CA 0.220 54.056 54.000 -0.274 0.000 0.830 216 D CB 0.981 41.706 40.800 -0.125 0.000 1.109 216 D HN 0.200 nan 8.370 nan 0.000 0.496 217 F N 1.978 121.873 119.950 -0.092 0.000 2.404 217 F HA 0.234 4.723 4.527 -0.063 0.000 0.354 217 F C 2.050 177.807 175.800 -0.072 0.000 1.122 217 F CA -0.913 57.033 58.000 -0.090 0.000 1.080 217 F CB 1.015 39.938 39.000 -0.128 0.000 1.131 217 F HN 0.326 nan 8.300 nan 0.000 0.471 218 I N 0.159 120.769 120.570 0.066 0.000 2.454 218 I HA -0.089 4.044 4.170 -0.062 0.000 0.254 218 I C 0.055 176.196 176.117 0.039 0.000 1.156 218 I CA 0.784 62.088 61.300 0.006 0.000 1.433 218 I CB -0.424 37.528 38.000 -0.081 0.000 1.082 218 I HN 0.649 nan 8.210 nan 0.000 0.432 219 N N -0.434 118.324 118.700 0.097 0.000 2.825 219 N HA 0.408 5.110 4.740 -0.062 0.000 0.253 219 N C -2.781 172.753 175.510 0.040 0.000 1.426 219 N CA -1.713 51.382 53.050 0.075 0.000 0.851 219 N CB 0.922 39.478 38.487 0.115 0.000 1.470 219 N HN -0.301 nan 8.380 nan 0.000 0.517 220 P HA 0.275 nan 4.420 nan 0.000 0.256 220 P C -1.124 175.828 177.300 -0.580 0.000 1.384 220 P CA 0.244 63.073 63.100 -0.452 0.000 0.879 220 P CB -0.344 30.967 31.700 -0.649 0.000 1.403 221 F N 0.266 120.302 119.950 0.143 0.000 2.477 221 F HA 0.659 5.148 4.527 -0.062 0.000 0.335 221 F C 1.064 177.006 175.800 0.236 0.000 1.130 221 F CA -0.645 57.459 58.000 0.173 0.000 0.948 221 F CB 1.948 41.022 39.000 0.124 0.000 1.154 221 F HN -0.163 nan 8.300 nan 0.000 0.439 222 G N 1.354 110.144 108.800 -0.015 0.000 2.788 222 G HA2 0.660 4.583 3.960 -0.062 0.000 0.293 222 G HA3 0.660 4.583 3.960 -0.062 0.000 0.293 222 G C -1.724 172.683 174.900 -0.821 0.000 1.305 222 G CA -0.892 43.671 45.100 -0.894 0.000 1.005 222 G HN 0.378 nan 8.290 nan 0.000 0.496 223 V N 0.823 120.133 119.914 -1.007 0.000 2.427 223 V HA 0.609 4.692 4.120 -0.062 0.000 0.286 223 V C 0.926 176.715 176.094 -0.509 0.000 1.034 223 V CA -0.515 61.234 62.300 -0.918 0.000 0.893 223 V CB 0.927 32.066 31.823 -1.139 0.000 0.982 223 V HN 1.081 nan 8.190 nan 0.000 0.452 224 A N 4.173 126.816 122.820 -0.296 0.000 2.366 224 A HA 0.732 5.015 4.320 -0.062 0.000 0.250 224 A C 0.750 178.386 177.584 0.087 0.000 1.099 224 A CA 0.298 52.328 52.037 -0.013 0.000 0.794 224 A CB 0.212 19.293 19.000 0.136 0.000 1.056 224 A HN 1.346 nan 8.150 nan 0.000 0.499 225 A N -0.923 121.996 122.820 0.165 0.000 2.406 225 A HA 0.506 4.789 4.320 -0.062 0.000 0.243 225 A C 1.582 179.324 177.584 0.263 0.000 1.082 225 A CA 0.747 52.892 52.037 0.179 0.000 0.786 225 A CB -0.568 18.538 19.000 0.177 0.000 1.029 225 A HN 2.729 nan 8.150 nan 0.000 0.495 226 G N -0.662 108.265 108.800 0.212 0.000 2.241 226 G HA2 -0.307 3.616 3.960 -0.062 0.000 0.244 226 G HA3 -0.307 3.616 3.960 -0.062 0.000 0.244 226 G C 0.809 175.878 174.900 0.282 0.000 0.998 226 G CA 0.933 46.164 45.100 0.219 0.000 0.621 226 G HN 0.959 nan 8.290 nan 0.000 0.519 227 F N 1.351 121.344 119.950 0.073 0.000 2.147 227 F HA 0.326 4.816 4.527 -0.063 0.000 0.291 227 F C 1.145 176.992 175.800 0.079 0.000 1.093 227 F CA 1.601 59.523 58.000 -0.130 0.000 1.263 227 F CB 0.470 39.172 39.000 -0.497 0.000 1.036 227 F HN 0.086 nan 8.300 nan 0.000 0.481 228 D N 0.091 120.614 120.400 0.204 0.000 2.460 228 D HA 0.152 4.755 4.640 -0.062 0.000 0.268 228 D C 0.717 177.056 176.300 0.064 0.000 1.153 228 D CA -0.019 54.043 54.000 0.103 0.000 0.929 228 D CB 0.588 41.419 40.800 0.053 0.000 1.015 228 D HN 0.101 nan 8.370 nan 0.000 0.502 229 K N 0.629 121.068 120.400 0.065 0.000 2.103 229 K HA -0.055 4.228 4.320 -0.062 0.000 0.207 229 K C 0.862 177.490 176.600 0.046 0.000 1.048 229 K CA 0.909 57.230 56.287 0.057 0.000 0.930 229 K CB 0.305 32.832 32.500 0.045 0.000 0.716 229 K HN 0.246 nan 8.250 nan 0.000 0.444 230 N N -0.617 118.103 118.700 0.033 0.000 2.203 230 N HA 0.051 4.754 4.740 -0.062 0.000 0.207 230 N C 0.103 175.615 175.510 0.005 0.000 1.130 230 N CA 0.621 53.685 53.050 0.025 0.000 0.861 230 N CB 1.441 39.944 38.487 0.026 0.000 1.005 230 N HN 0.244 nan 8.380 nan 0.000 0.507 231 G N 1.615 110.407 108.800 -0.013 0.000 2.338 231 G HA2 -0.273 3.650 3.960 -0.062 0.000 0.296 231 G HA3 -0.273 3.650 3.960 -0.062 0.000 0.296 231 G C 0.873 175.747 174.900 -0.043 0.000 1.040 231 G CA 0.774 45.842 45.100 -0.053 0.000 1.004 231 G HN 0.347 nan 8.290 nan 0.000 0.509 232 V N -4.590 115.307 119.914 -0.028 0.000 3.590 232 V HA 0.420 4.503 4.120 -0.062 0.000 0.265 232 V C 1.608 177.682 176.094 -0.033 0.000 1.239 232 V CA 1.257 63.542 62.300 -0.024 0.000 1.117 232 V CB 0.556 32.372 31.823 -0.012 0.000 0.818 232 V HN 0.884 nan 8.190 nan 0.000 0.451 233 C N -0.289 118.990 119.300 -0.036 0.000 3.245 233 C HA 0.525 4.948 4.460 -0.062 0.000 0.254 233 C C 1.653 176.615 174.990 -0.047 0.000 1.931 233 C CA -0.318 58.684 59.018 -0.026 0.000 1.726 233 C CB -1.412 26.325 27.740 -0.006 0.000 3.348 233 C HN 0.574 nan 8.230 nan 0.000 0.458 234 I N 0.766 121.269 120.570 -0.111 0.000 2.202 234 I HA -0.115 4.018 4.170 -0.062 0.000 0.242 234 I C 2.161 178.197 176.117 -0.135 0.000 1.091 234 I CA 1.618 62.765 61.300 -0.254 0.000 1.368 234 I CB -0.223 37.366 38.000 -0.685 0.000 1.058 234 I HN 0.333 nan 8.210 nan 0.000 0.410 235 D N 0.712 121.134 120.400 0.037 0.000 2.106 235 D HA -0.163 4.440 4.640 -0.062 0.000 0.191 235 D C 2.398 178.710 176.300 0.020 0.000 0.997 235 D CA 1.682 55.757 54.000 0.125 0.000 0.834 235 D CB -0.226 40.654 40.800 0.132 0.000 0.956 235 D HN 0.184 nan 8.370 nan 0.000 0.448 236 S N -0.129 115.588 115.700 0.028 0.000 2.406 236 S HA 0.016 4.449 4.470 -0.062 0.000 0.228 236 S C 2.194 176.823 174.600 0.049 0.000 1.020 236 S CA 0.160 58.390 58.200 0.051 0.000 0.965 236 S CB 0.073 63.316 63.200 0.071 0.000 0.798 236 S HN 0.235 nan 8.310 nan 0.000 0.488 237 I N 1.431 122.018 120.570 0.028 0.000 2.202 237 I HA -0.174 3.959 4.170 -0.062 0.000 0.242 237 I C 2.073 178.265 176.117 0.125 0.000 1.091 237 I CA 1.074 62.395 61.300 0.035 0.000 1.368 237 I CB -0.380 37.583 38.000 -0.062 0.000 1.058 237 I HN 0.231 nan 8.210 nan 0.000 0.410 238 L N 0.583 121.851 121.223 0.075 0.000 2.043 238 L HA -0.248 4.055 4.340 -0.062 0.000 0.212 238 L C 2.276 179.231 176.870 0.141 0.000 1.075 238 L CA 1.620 56.559 54.840 0.165 0.000 0.752 238 L CB -0.553 41.563 42.059 0.094 0.000 0.891 238 L HN 0.209 nan 8.230 nan 0.000 0.432 239 K N 0.045 120.445 120.400 0.000 0.000 2.555 239 K HA -0.039 4.244 4.320 -0.062 0.000 0.193 239 K C 1.778 178.413 176.600 0.060 0.000 1.032 239 K CA 0.421 56.655 56.287 -0.088 0.000 1.004 239 K CB -0.016 32.258 32.500 -0.377 0.000 0.804 239 K HN 0.350 nan 8.250 nan 0.000 0.496 240 L N -0.351 120.946 121.223 0.125 0.000 2.465 240 L HA -0.044 4.259 4.340 -0.062 0.000 0.224 240 L C 1.197 178.042 176.870 -0.042 0.000 1.145 240 L CA 0.812 55.729 54.840 0.129 0.000 0.834 240 L CB -0.064 42.099 42.059 0.172 0.000 0.944 240 L HN 0.459 nan 8.230 nan 0.000 0.451 241 G N -1.345 107.419 108.800 -0.060 0.000 2.173 241 G HA2 -0.186 3.737 3.960 -0.062 0.000 0.142 241 G HA3 -0.186 3.737 3.960 -0.062 0.000 0.142 241 G C -0.075 174.703 174.900 -0.204 0.000 1.019 241 G CA -0.808 44.211 45.100 -0.136 0.000 0.699 241 G HN 0.082 nan 8.290 nan 0.000 0.495 242 F N 1.533 121.548 119.950 0.109 0.000 2.379 242 F HA 0.496 4.987 4.527 -0.060 0.000 0.332 242 F C 1.800 177.720 175.800 0.201 0.000 1.096 242 F CA 0.170 58.234 58.000 0.107 0.000 1.105 242 F CB 1.826 40.814 39.000 -0.021 0.000 1.189 242 F HN 0.091 nan 8.300 nan 0.000 0.515 243 S N 1.682 117.630 115.700 0.414 0.000 2.501 243 S HA 0.168 4.601 4.470 -0.062 0.000 0.220 243 S C -0.133 174.791 174.600 0.540 0.000 0.997 243 S CA 0.029 58.423 58.200 0.323 0.000 0.919 243 S CB -0.575 62.856 63.200 0.385 0.000 0.778 243 S HN 0.585 nan 8.310 nan 0.000 0.523 244 F N -1.301 118.838 119.950 0.316 0.000 2.741 244 F HA 0.778 5.267 4.527 -0.063 0.000 0.313 244 F C -1.496 174.393 175.800 0.147 0.000 1.153 244 F CA -1.678 56.488 58.000 0.276 0.000 0.931 244 F CB 1.218 40.489 39.000 0.451 0.000 1.335 244 F HN 0.007 nan 8.300 nan 0.000 0.460 245 I N 1.352 121.959 120.570 0.063 0.000 2.656 245 I HA 0.371 4.504 4.170 -0.062 0.000 0.292 245 I C -1.631 174.481 176.117 -0.007 0.000 1.144 245 I CA -0.429 60.769 61.300 -0.170 0.000 1.038 245 I CB 2.240 40.112 38.000 -0.214 0.000 1.244 245 I HN 0.922 nan 8.210 nan 0.000 0.420 246 E N 8.063 128.260 120.200 -0.005 0.000 2.035 246 E HA 0.354 4.667 4.350 -0.062 0.000 0.271 246 E C -0.355 176.248 176.600 0.005 0.000 0.953 246 E CA -0.661 55.773 56.400 0.055 0.000 0.777 246 E CB 0.790 30.636 29.700 0.243 0.000 1.104 246 E HN 0.555 nan 8.360 nan 0.000 0.408 247 I N 1.290 121.834 120.570 -0.042 0.000 3.211 247 I HA 0.704 4.837 4.170 -0.062 0.000 0.297 247 I C 0.844 176.983 176.117 0.037 0.000 1.095 247 I CA 0.016 61.307 61.300 -0.016 0.000 1.239 247 I CB 0.660 38.627 38.000 -0.055 0.000 1.455 247 I HN 0.691 nan 8.210 nan 0.000 0.630 248 G N 2.057 110.892 108.800 0.057 0.000 2.660 248 G HA2 -0.170 3.753 3.960 -0.062 0.000 0.215 248 G HA3 -0.170 3.753 3.960 -0.062 0.000 0.215 248 G C -0.198 174.772 174.900 0.117 0.000 1.345 248 G CA -0.286 44.872 45.100 0.097 0.000 0.877 248 G HN 0.947 nan 8.290 nan 0.000 0.549 249 T N 1.191 115.840 114.554 0.158 0.000 2.853 249 T HA 0.439 4.752 4.350 -0.062 0.000 0.298 249 T C 0.943 175.771 174.700 0.213 0.000 0.978 249 T CA 1.028 63.267 62.100 0.231 0.000 1.152 249 T CB -0.024 69.095 68.868 0.419 0.000 0.914 249 T HN 1.087 nan 8.240 nan 0.000 0.539 250 I N 1.101 121.767 120.570 0.160 0.000 2.577 250 I HA 0.797 4.930 4.170 -0.062 0.000 0.305 250 I C 0.336 176.527 176.117 0.123 0.000 0.986 250 I CA -0.822 60.559 61.300 0.134 0.000 1.189 250 I CB 1.860 39.924 38.000 0.107 0.000 1.355 250 I HN 0.575 nan 8.210 nan 0.000 0.476 251 T N 0.462 115.080 114.554 0.107 0.000 2.916 251 T HA 0.549 4.862 4.350 -0.062 0.000 0.292 251 T C -2.268 172.487 174.700 0.091 0.000 1.064 251 T CA -1.899 60.245 62.100 0.073 0.000 1.011 251 T CB 1.737 70.627 68.868 0.036 0.000 1.152 251 T HN 0.387 nan 8.240 nan 0.000 0.510 252 P HA -0.021 nan 4.420 nan 0.000 0.215 252 P C 0.309 177.612 177.300 0.005 0.000 1.153 252 P CA 1.118 64.264 63.100 0.076 0.000 0.853 252 P CB 0.195 31.823 31.700 -0.120 0.000 0.788 253 R N -0.443 120.038 120.500 -0.030 0.000 2.668 253 R HA 0.532 4.835 4.340 -0.062 0.000 0.279 253 R C 0.669 176.981 176.300 0.020 0.000 0.976 253 R CA -0.804 55.284 56.100 -0.019 0.000 0.978 253 R CB 0.199 30.470 30.300 -0.049 0.000 1.133 253 R HN 0.000 nan 8.270 nan 0.000 0.484 254 G N 0.770 109.587 108.800 0.028 0.000 2.554 254 G HA2 0.187 4.110 3.960 -0.062 0.000 0.238 254 G HA3 0.187 4.110 3.960 -0.062 0.000 0.238 254 G C -0.597 174.324 174.900 0.035 0.000 1.259 254 G CA -0.182 44.941 45.100 0.038 0.000 0.843 254 G HN 0.400 nan 8.290 nan 0.000 0.582 255 Q N -0.800 119.028 119.800 0.048 0.000 2.345 255 Q HA 0.295 4.598 4.340 -0.062 0.000 0.275 255 Q C 0.761 176.790 176.000 0.047 0.000 1.063 255 Q CA -0.515 55.318 55.803 0.050 0.000 0.819 255 Q CB 2.087 30.869 28.738 0.074 0.000 1.356 255 Q HN 0.672 nan 8.270 nan 0.000 0.418 256 T N -1.653 112.922 114.554 0.036 0.000 3.014 256 T HA 0.319 4.632 4.350 -0.062 0.000 0.263 256 T C 0.955 175.669 174.700 0.024 0.000 1.078 256 T CA 0.489 62.605 62.100 0.026 0.000 1.135 256 T CB -0.005 68.874 68.868 0.019 0.000 0.895 256 T HN 0.977 nan 8.240 nan 0.000 0.480 257 G N 1.718 110.541 108.800 0.038 0.000 2.728 257 G HA2 -0.142 3.781 3.960 -0.062 0.000 0.294 257 G HA3 -0.142 3.781 3.960 -0.062 0.000 0.294 257 G C -0.889 174.025 174.900 0.023 0.000 1.342 257 G CA -0.611 44.510 45.100 0.034 0.000 0.866 257 G HN 0.541 nan 8.290 nan 0.000 0.534 258 N N 0.352 119.061 118.700 0.015 0.000 2.399 258 N HA 0.523 5.226 4.740 -0.062 0.000 0.250 258 N C 0.971 176.484 175.510 0.005 0.000 1.272 258 N CA 0.472 53.530 53.050 0.013 0.000 0.928 258 N CB 0.590 39.085 38.487 0.013 0.000 1.158 258 N HN 1.397 nan 8.380 nan 0.000 0.463 259 A N 0.839 123.666 122.820 0.012 0.000 2.540 259 A HA 0.031 4.314 4.320 -0.062 0.000 0.239 259 A C 0.425 178.012 177.584 0.006 0.000 1.061 259 A CA 0.245 52.288 52.037 0.011 0.000 0.758 259 A CB -0.091 18.921 19.000 0.020 0.000 0.991 259 A HN 0.534 nan 8.150 nan 0.000 0.502 260 K N 2.178 122.574 120.400 -0.006 0.000 2.154 260 K HA 0.414 4.697 4.320 -0.062 0.000 0.264 260 K C -2.038 174.566 176.600 0.006 0.000 1.008 260 K CA -1.214 55.057 56.287 -0.027 0.000 0.937 260 K CB 0.294 32.769 32.500 -0.042 0.000 1.002 260 K HN 0.664 nan 8.250 nan 0.000 0.469 261 P HA 0.153 nan 4.420 nan 0.000 0.278 261 P C -0.638 176.576 177.300 -0.143 0.000 1.238 261 P CA -0.324 62.695 63.100 -0.135 0.000 0.794 261 P CB 0.840 32.425 31.700 -0.191 0.000 0.955 262 R N 0.674 120.986 120.500 -0.314 0.000 2.526 262 R HA 0.383 4.686 4.340 -0.062 0.000 0.346 262 R C -0.217 175.915 176.300 -0.281 0.000 0.926 262 R CA -0.254 55.748 56.100 -0.162 0.000 1.147 262 R CB 0.075 30.324 30.300 -0.085 0.000 1.629 262 R HN 0.302 nan 8.270 nan 0.000 0.516 263 I N 1.630 121.858 120.570 -0.570 0.000 2.447 263 I HA 0.464 4.597 4.170 -0.062 0.000 0.287 263 I C -1.265 174.423 176.117 -0.714 0.000 1.023 263 I CA -0.961 60.063 61.300 -0.459 0.000 1.083 263 I CB 1.669 39.483 38.000 -0.311 0.000 1.245 263 I HN -0.130 nan 8.210 nan 0.000 0.434 264 F N 4.301 124.193 119.950 -0.096 0.000 2.540 264 F HA 0.612 5.102 4.527 -0.062 0.000 0.317 264 F C 0.061 175.960 175.800 0.164 0.000 1.104 264 F CA -0.736 57.274 58.000 0.017 0.000 0.913 264 F CB 1.768 40.774 39.000 0.010 0.000 1.170 264 F HN 0.240 nan 8.300 nan 0.000 0.450 265 R N 0.627 121.388 120.500 0.435 0.000 2.460 265 R HA 0.409 4.712 4.340 -0.062 0.000 0.303 265 R C -1.447 175.167 176.300 0.523 0.000 0.968 265 R CA -0.850 55.559 56.100 0.514 0.000 0.889 265 R CB 1.439 31.922 30.300 0.305 0.000 1.123 265 R HN 0.529 nan 8.270 nan 0.000 0.455 266 D N 2.209 122.879 120.400 0.449 0.000 2.472 266 D HA 0.126 4.729 4.640 -0.062 0.000 0.234 266 D C 0.744 177.073 176.300 0.049 0.000 1.088 266 D CA -0.299 53.715 54.000 0.022 0.000 0.882 266 D CB 1.191 41.695 40.800 -0.493 0.000 1.037 266 D HN 0.223 nan 8.370 nan 0.000 0.520 267 V N 3.034 123.021 119.914 0.121 0.000 2.392 267 V HA -0.212 3.871 4.120 -0.062 0.000 0.249 267 V C 2.205 178.188 176.094 -0.186 0.000 1.059 267 V CA 1.662 63.992 62.300 0.050 0.000 1.051 267 V CB -0.430 31.470 31.823 0.129 0.000 0.658 267 V HN 0.555 nan 8.190 nan 0.000 0.455 268 E N 1.105 121.218 120.200 -0.146 0.000 2.077 268 E HA -0.169 4.144 4.350 -0.062 0.000 0.193 268 E C 2.161 178.631 176.600 -0.217 0.000 0.989 268 E CA 1.600 57.901 56.400 -0.164 0.000 0.800 268 E CB -0.270 29.353 29.700 -0.128 0.000 0.746 268 E HN 0.719 nan 8.360 nan 0.000 0.452 269 S N -0.634 114.924 115.700 -0.237 0.000 2.577 269 S HA 0.158 4.591 4.470 -0.062 0.000 0.219 269 S C 0.243 174.648 174.600 -0.325 0.000 0.962 269 S CA -0.120 57.940 58.200 -0.234 0.000 0.921 269 S CB -0.212 62.881 63.200 -0.179 0.000 0.789 269 S HN 0.277 nan 8.310 nan 0.000 0.497 270 R N 0.750 120.917 120.500 -0.555 0.000 3.225 270 R HA -0.120 4.183 4.340 -0.062 0.000 0.245 270 R C -0.796 175.222 176.300 -0.471 0.000 0.928 270 R CA 0.694 56.133 56.100 -1.101 0.000 0.632 270 R CB -2.456 27.186 30.300 -1.096 0.000 1.038 270 R HN 0.466 nan 8.270 nan 0.000 0.461 271 S N -0.203 115.469 115.700 -0.047 0.000 2.634 271 S HA 0.807 5.240 4.470 -0.062 0.000 0.296 271 S C -0.095 174.895 174.600 0.649 0.000 1.104 271 S CA -0.809 57.599 58.200 0.347 0.000 0.920 271 S CB 2.343 65.700 63.200 0.263 0.000 1.111 271 S HN 0.262 nan 8.310 nan 0.000 0.493 272 I N 1.460 122.346 120.570 0.528 0.000 2.769 272 I HA 0.560 4.693 4.170 -0.062 0.000 0.298 272 I C -1.193 174.939 176.117 0.026 0.000 1.128 272 I CA -0.693 60.818 61.300 0.352 0.000 1.031 272 I CB 2.034 40.144 38.000 0.184 0.000 1.235 272 I HN 0.520 nan 8.210 nan 0.000 0.423 273 I N 4.436 124.785 120.570 -0.368 0.000 2.569 273 I HA 0.490 4.623 4.170 -0.062 0.000 0.296 273 I C -1.344 174.638 176.117 -0.225 0.000 1.028 273 I CA -0.156 60.879 61.300 -0.442 0.000 1.082 273 I CB 1.815 39.273 38.000 -0.903 0.000 1.264 273 I HN 0.838 nan 8.210 nan 0.000 0.429 274 N N 2.938 121.535 118.700 -0.172 0.000 2.277 274 N HA 0.549 5.252 4.740 -0.062 0.000 0.286 274 N C -1.457 173.987 175.510 -0.110 0.000 1.140 274 N CA -0.578 52.386 53.050 -0.142 0.000 0.799 274 N CB 2.135 40.500 38.487 -0.203 0.000 1.596 274 N HN 0.365 nan 8.380 nan 0.000 0.473 275 S N -0.166 115.485 115.700 -0.081 0.000 2.399 275 S HA 0.230 4.663 4.470 -0.062 0.000 0.198 275 S C 0.284 174.837 174.600 -0.078 0.000 1.294 275 S CA -0.690 57.472 58.200 -0.064 0.000 1.237 275 S CB -0.950 62.242 63.200 -0.015 0.000 1.286 275 S HN 0.686 nan 8.310 nan 0.000 0.404 276 C N 0.982 120.199 119.300 -0.138 0.000 2.413 276 C HA 0.265 4.688 4.460 -0.062 0.000 0.276 276 C C 2.208 177.144 174.990 -0.091 0.000 1.248 276 C CA 1.114 60.049 59.018 -0.138 0.000 1.742 276 C CB -1.606 26.015 27.740 -0.199 0.000 2.017 276 C HN 1.315 nan 8.230 nan 0.000 0.481 277 G N -0.683 108.057 108.800 -0.100 0.000 2.256 277 G HA2 -0.268 3.655 3.960 -0.062 0.000 0.272 277 G HA3 -0.268 3.655 3.960 -0.062 0.000 0.272 277 G C 0.163 175.167 174.900 0.174 0.000 1.076 277 G CA -0.020 45.117 45.100 0.061 0.000 0.882 277 G HN 0.563 nan 8.290 nan 0.000 0.497 278 F N -1.456 118.494 119.950 0.000 0.000 3.027 278 F HA -0.227 4.271 4.527 -0.048 0.000 0.276 278 F C 1.173 176.979 175.800 0.010 0.000 0.967 278 F CA 0.677 58.683 58.000 0.011 0.000 0.929 278 F CB -2.165 36.846 39.000 0.018 0.000 0.873 278 F HN 0.759 nan 8.300 nan 0.000 0.787 279 N N 2.191 120.935 118.700 0.072 0.000 2.468 279 N HA 0.287 4.990 4.740 -0.062 0.000 0.265 279 N C -0.096 175.452 175.510 0.065 0.000 1.199 279 N CA 0.444 53.527 53.050 0.055 0.000 0.928 279 N CB 1.058 39.550 38.487 0.007 0.000 1.059 279 N HN 0.752 nan 8.380 nan 0.000 0.467 280 N N 0.184 118.928 118.700 0.072 0.000 2.961 280 N HA 0.205 4.908 4.740 -0.062 0.000 0.245 280 N C -0.264 175.281 175.510 0.058 0.000 1.404 280 N CA -0.855 52.236 53.050 0.069 0.000 0.880 280 N CB 0.904 39.448 38.487 0.094 0.000 1.461 280 N HN 0.295 nan 8.380 nan 0.000 0.510 281 M N 0.619 120.251 119.600 0.052 0.000 2.659 281 M HA 0.237 4.680 4.480 -0.062 0.000 0.243 281 M C 0.699 177.031 176.300 0.054 0.000 1.111 281 M CA 1.001 56.328 55.300 0.046 0.000 1.070 281 M CB -0.826 31.798 32.600 0.040 0.000 1.525 281 M HN 0.895 nan 8.290 nan 0.000 0.517 282 G N -0.274 108.567 108.800 0.067 0.000 2.712 282 G HA2 -0.223 3.700 3.960 -0.062 0.000 0.686 282 G HA3 -0.223 3.700 3.960 -0.062 0.000 0.686 282 G C 0.127 175.088 174.900 0.102 0.000 1.321 282 G CA -0.554 44.594 45.100 0.080 0.000 0.813 282 G HN 0.316 nan 8.290 nan 0.000 0.599 283 C N 0.089 119.476 119.300 0.146 0.000 2.413 283 C HA -0.035 4.388 4.460 -0.062 0.000 0.276 283 C C 2.481 177.557 174.990 0.142 0.000 1.248 283 C CA 2.454 61.575 59.018 0.171 0.000 1.742 283 C CB -1.316 26.592 27.740 0.281 0.000 2.017 283 C HN 0.780 nan 8.230 nan 0.000 0.481 284 D N 0.354 120.853 120.400 0.164 0.000 2.117 284 D HA -0.122 4.481 4.640 -0.062 0.000 0.197 284 D C 2.179 178.522 176.300 0.071 0.000 0.987 284 D CA 1.366 55.437 54.000 0.118 0.000 0.829 284 D CB -0.435 40.442 40.800 0.129 0.000 0.961 284 D HN 0.491 nan 8.370 nan 0.000 0.460 285 K N 0.601 121.040 120.400 0.066 0.000 2.076 285 K HA -0.008 4.275 4.320 -0.062 0.000 0.204 285 K C 1.838 178.457 176.600 0.032 0.000 1.051 285 K CA 0.584 56.897 56.287 0.042 0.000 0.949 285 K CB -0.365 32.159 32.500 0.040 0.000 0.726 285 K HN -0.040 nan 8.250 nan 0.000 0.443 286 V N 0.774 120.714 119.914 0.043 0.000 2.407 286 V HA -0.236 3.847 4.120 -0.062 0.000 0.248 286 V C 1.997 178.103 176.094 0.021 0.000 1.055 286 V CA 2.272 64.592 62.300 0.033 0.000 1.049 286 V CB -0.808 31.043 31.823 0.047 0.000 0.662 286 V HN 0.419 nan 8.190 nan 0.000 0.455 287 T N -0.312 114.261 114.554 0.033 0.000 2.684 287 T HA -0.278 4.035 4.350 -0.062 0.000 0.267 287 T C 1.887 176.543 174.700 -0.074 0.000 1.036 287 T CA 1.953 64.058 62.100 0.009 0.000 1.148 287 T CB -0.275 68.626 68.868 0.056 0.000 0.863 287 T HN 0.673 nan 8.240 nan 0.000 0.436 288 E N 0.925 121.102 120.200 -0.038 0.000 2.077 288 E HA -0.215 4.098 4.350 -0.062 0.000 0.193 288 E C 1.999 178.572 176.600 -0.045 0.000 0.989 288 E CA 1.134 57.504 56.400 -0.050 0.000 0.800 288 E CB -0.094 29.597 29.700 -0.014 0.000 0.746 288 E HN 0.329 nan 8.360 nan 0.000 0.452 289 N N 0.831 119.519 118.700 -0.021 0.000 2.084 289 N HA -0.172 4.531 4.740 -0.062 0.000 0.190 289 N C 1.863 177.377 175.510 0.006 0.000 1.030 289 N CA 0.841 53.887 53.050 -0.006 0.000 0.849 289 N CB -0.483 38.002 38.487 -0.002 0.000 1.012 289 N HN 0.198 nan 8.380 nan 0.000 0.423 290 L N 1.213 122.427 121.223 -0.016 0.000 2.093 290 L HA 0.059 4.362 4.340 -0.062 0.000 0.208 290 L C 1.960 178.810 176.870 -0.032 0.000 1.085 290 L CA 1.051 55.901 54.840 0.016 0.000 0.755 290 L CB -0.526 41.542 42.059 0.014 0.000 0.904 290 L HN 0.104 nan 8.230 nan 0.000 0.435 291 I N -1.033 119.406 120.570 -0.218 0.000 2.163 291 I HA -0.371 3.762 4.170 -0.062 0.000 0.243 291 I C 2.360 178.430 176.117 -0.079 0.000 1.085 291 I CA 1.600 62.732 61.300 -0.280 0.000 1.347 291 I CB -0.315 37.480 38.000 -0.342 0.000 1.044 291 I HN 0.255 nan 8.210 nan 0.000 0.408 292 L N -0.497 120.704 121.223 -0.037 0.000 2.046 292 L HA -0.248 4.055 4.340 -0.062 0.000 0.208 292 L C 2.560 179.425 176.870 -0.008 0.000 1.077 292 L CA 1.321 56.157 54.840 -0.008 0.000 0.747 292 L CB -0.697 41.361 42.059 -0.000 0.000 0.896 292 L HN 0.217 nan 8.230 nan 0.000 0.432 293 F N 0.968 120.861 119.950 -0.095 0.000 2.091 293 F HA -0.267 4.223 4.527 -0.062 0.000 0.299 293 F C 2.718 178.433 175.800 -0.140 0.000 1.103 293 F CA 1.584 59.523 58.000 -0.102 0.000 1.228 293 F CB -0.220 38.724 39.000 -0.094 0.000 0.984 293 F HN -0.094 nan 8.300 nan 0.000 0.477 294 R N 1.030 121.291 120.500 -0.398 0.000 2.096 294 R HA -0.128 4.175 4.340 -0.062 0.000 0.235 294 R C 2.162 178.134 176.300 -0.546 0.000 1.127 294 R CA 1.574 57.264 56.100 -0.683 0.000 0.968 294 R CB -0.859 28.894 30.300 -0.911 0.000 0.861 294 R HN 0.411 nan 8.270 nan 0.000 0.440 295 K N 0.257 120.526 120.400 -0.218 0.000 2.057 295 K HA -0.092 4.191 4.320 -0.062 0.000 0.207 295 K C 2.252 178.780 176.600 -0.119 0.000 1.049 295 K CA 1.231 57.510 56.287 -0.014 0.000 0.931 295 K CB -0.131 32.413 32.500 0.073 0.000 0.714 295 K HN 0.127 nan 8.250 nan 0.000 0.440 296 R N 0.904 121.281 120.500 -0.205 0.000 2.092 296 R HA -0.146 4.157 4.340 -0.062 0.000 0.231 296 R C 2.460 178.591 176.300 -0.282 0.000 1.119 296 R CA 1.248 57.229 56.100 -0.199 0.000 0.970 296 R CB -0.149 30.046 30.300 -0.174 0.000 0.864 296 R HN 0.312 nan 8.270 nan 0.000 0.440 297 Q N 1.271 120.769 119.800 -0.504 0.000 2.170 297 Q HA -0.194 4.109 4.340 -0.062 0.000 0.203 297 Q C 1.307 177.158 176.000 -0.249 0.000 0.976 297 Q CA 1.487 56.993 55.803 -0.494 0.000 0.858 297 Q CB 0.155 28.425 28.738 -0.781 0.000 0.907 297 Q HN 0.432 nan 8.270 nan 0.000 0.433 298 E N 0.023 120.114 120.200 -0.182 0.000 2.265 298 E HA -0.178 4.135 4.350 -0.062 0.000 0.196 298 E C 1.343 177.910 176.600 -0.056 0.000 0.996 298 E CA 1.062 57.419 56.400 -0.072 0.000 0.832 298 E CB 0.142 29.846 29.700 0.006 0.000 0.756 298 E HN 0.479 nan 8.360 nan 0.000 0.491 299 E N 0.164 120.319 120.200 -0.075 0.000 2.431 299 E HA -0.016 4.297 4.350 -0.062 0.000 0.200 299 E C 0.015 176.582 176.600 -0.055 0.000 0.995 299 E CA -0.044 56.327 56.400 -0.049 0.000 0.915 299 E CB 0.554 30.228 29.700 -0.042 0.000 0.930 299 E HN -0.031 nan 8.360 nan 0.000 0.496 300 D N 1.072 121.419 120.400 -0.088 0.000 2.441 300 D HA 0.063 4.666 4.640 -0.062 0.000 0.231 300 D C 0.547 176.793 176.300 -0.090 0.000 1.073 300 D CA -0.144 53.802 54.000 -0.089 0.000 0.850 300 D CB 1.117 41.846 40.800 -0.119 0.000 1.062 300 D HN -0.177 nan 8.370 nan 0.000 0.524 301 K N 3.132 123.497 120.400 -0.059 0.000 2.103 301 K HA -0.072 4.211 4.320 -0.062 0.000 0.207 301 K C 1.538 178.106 176.600 -0.053 0.000 1.048 301 K CA 0.922 57.186 56.287 -0.039 0.000 0.930 301 K CB 0.155 32.647 32.500 -0.014 0.000 0.716 301 K HN 0.497 nan 8.250 nan 0.000 0.444 302 L N 0.899 122.056 121.223 -0.110 0.000 2.551 302 L HA -0.050 4.253 4.340 -0.062 0.000 0.228 302 L C 1.513 178.191 176.870 -0.320 0.000 1.153 302 L CA 0.269 55.011 54.840 -0.163 0.000 0.851 302 L CB 0.013 41.918 42.059 -0.258 0.000 0.959 302 L HN 0.183 nan 8.230 nan 0.000 0.451 303 L N -1.713 119.353 121.223 -0.261 0.000 2.640 303 L HA 0.069 4.372 4.340 -0.062 0.000 0.230 303 L C 2.423 179.302 176.870 0.015 0.000 1.123 303 L CA -0.009 54.651 54.840 -0.300 0.000 0.900 303 L CB 0.066 42.016 42.059 -0.181 0.000 1.146 303 L HN 0.176 nan 8.230 nan 0.000 0.484 304 S N 1.569 117.314 115.700 0.075 0.000 2.380 304 S HA -0.267 4.166 4.470 -0.062 0.000 0.229 304 S C 1.529 176.204 174.600 0.125 0.000 1.050 304 S CA 1.788 60.041 58.200 0.088 0.000 1.100 304 S CB 0.005 63.243 63.200 0.064 0.000 0.984 304 S HN 0.454 nan 8.310 nan 0.000 0.434 305 K N 0.586 121.106 120.400 0.200 0.000 2.618 305 K HA 0.240 4.523 4.320 -0.062 0.000 0.207 305 K C -0.467 176.181 176.600 0.080 0.000 1.058 305 K CA -0.205 56.133 56.287 0.085 0.000 1.086 305 K CB 0.389 32.893 32.500 0.007 0.000 0.827 305 K HN 0.557 nan 8.250 nan 0.000 0.481 306 H N 0.868 119.985 119.070 0.079 0.000 2.548 306 H HA 0.177 4.696 4.556 -0.062 0.000 0.331 306 H C -0.014 175.404 175.328 0.150 0.000 1.093 306 H CA -0.442 55.691 56.048 0.142 0.000 1.367 306 H CB 1.360 31.227 29.762 0.175 0.000 1.455 306 H HN -0.075 nan 8.280 nan 0.000 0.519 307 I N 3.644 124.365 120.570 0.251 0.000 2.353 307 I HA 0.073 4.206 4.170 -0.062 0.000 0.293 307 I C 0.233 176.485 176.117 0.225 0.000 0.992 307 I CA -0.559 60.853 61.300 0.187 0.000 1.268 307 I CB 1.373 39.438 38.000 0.109 0.000 1.387 307 I HN 0.247 nan 8.210 nan 0.000 0.478 308 V N 5.742 125.709 119.914 0.089 0.000 2.376 308 V HA 0.583 4.666 4.120 -0.062 0.000 0.287 308 V C 0.621 176.567 176.094 -0.247 0.000 1.015 308 V CA -0.647 61.624 62.300 -0.048 0.000 0.834 308 V CB 1.333 33.089 31.823 -0.112 0.000 1.001 308 V HN 0.918 nan 8.190 nan 0.000 0.428 309 G N 3.254 111.732 108.800 -0.537 0.000 2.451 309 G HA2 0.593 4.516 3.960 -0.062 0.000 0.303 309 G HA3 0.593 4.516 3.960 -0.062 0.000 0.303 309 G C -0.846 173.747 174.900 -0.512 0.000 1.166 309 G CA -0.447 43.922 45.100 -1.218 0.000 0.884 309 G HN 0.554 nan 8.290 nan 0.000 0.514 310 V N 0.593 120.292 119.914 -0.359 0.000 2.444 310 V HA 0.422 4.505 4.120 -0.062 0.000 0.294 310 V C 0.363 176.458 176.094 0.002 0.000 1.022 310 V CA -0.860 61.376 62.300 -0.107 0.000 0.850 310 V CB 1.349 33.147 31.823 -0.041 0.000 0.992 310 V HN 0.743 nan 8.190 nan 0.000 0.426 311 S N 5.874 121.617 115.700 0.072 0.000 2.523 311 S HA 0.684 5.117 4.470 -0.062 0.000 0.275 311 S C -0.350 174.326 174.600 0.126 0.000 1.281 311 S CA -0.476 57.807 58.200 0.139 0.000 1.050 311 S CB 0.059 63.364 63.200 0.176 0.000 0.937 311 S HN 0.674 nan 8.310 nan 0.000 0.492 312 I N 1.935 122.579 120.570 0.124 0.000 2.608 312 I HA 0.993 5.126 4.170 -0.062 0.000 0.295 312 I C 0.119 176.287 176.117 0.086 0.000 1.049 312 I CA -0.878 60.485 61.300 0.104 0.000 1.063 312 I CB 1.968 40.020 38.000 0.087 0.000 1.248 312 I HN 0.677 nan 8.210 nan 0.000 0.424 313 G N 3.958 112.789 108.800 0.051 0.000 2.766 313 G HA2 0.518 4.441 3.960 -0.062 0.000 0.288 313 G HA3 0.518 4.441 3.960 -0.062 0.000 0.288 313 G C -1.669 173.190 174.900 -0.069 0.000 1.408 313 G CA -1.123 43.951 45.100 -0.043 0.000 0.852 313 G HN 0.920 nan 8.290 nan 0.000 0.487 314 K N -0.236 120.078 120.400 -0.143 0.000 2.174 314 K HA 0.359 4.642 4.320 -0.062 0.000 0.275 314 K C -0.159 176.359 176.600 -0.138 0.000 1.015 314 K CA -0.603 55.618 56.287 -0.110 0.000 0.933 314 K CB 1.372 33.813 32.500 -0.099 0.000 1.025 314 K HN 0.391 nan 8.250 nan 0.000 0.463 315 N N 1.530 120.183 118.700 -0.078 0.000 2.416 315 N HA -0.041 4.662 4.740 -0.062 0.000 0.246 315 N C 0.410 175.875 175.510 -0.074 0.000 1.260 315 N CA 0.017 53.028 53.050 -0.064 0.000 0.897 315 N CB 0.636 39.096 38.487 -0.045 0.000 1.110 315 N HN 0.545 nan 8.380 nan 0.000 0.439 316 K N 0.407 120.775 120.400 -0.054 0.000 2.063 316 K HA -0.155 4.128 4.320 -0.062 0.000 0.208 316 K C 0.280 176.859 176.600 -0.035 0.000 1.048 316 K CA 1.436 57.696 56.287 -0.046 0.000 0.928 316 K CB 0.029 32.524 32.500 -0.008 0.000 0.713 316 K HN 0.652 nan 8.250 nan 0.000 0.442 317 D N -0.813 119.570 120.400 -0.028 0.000 2.525 317 D HA -0.005 4.598 4.640 -0.062 0.000 0.229 317 D C -0.088 176.196 176.300 -0.025 0.000 1.202 317 D CA -0.206 53.781 54.000 -0.022 0.000 0.828 317 D CB -0.083 40.709 40.800 -0.014 0.000 1.008 317 D HN -0.199 nan 8.370 nan 0.000 0.493 318 T N -0.124 114.411 114.554 -0.032 0.000 2.903 318 T HA 0.099 4.411 4.350 -0.062 0.000 0.314 318 T C 1.623 176.310 174.700 -0.022 0.000 1.078 318 T CA 0.126 62.207 62.100 -0.031 0.000 1.114 318 T CB 1.154 70.001 68.868 -0.035 0.000 0.987 318 T HN 0.079 nan 8.240 nan 0.000 0.548 319 V N 1.916 121.818 119.914 -0.019 0.000 2.951 319 V HA 0.266 4.349 4.120 -0.062 0.000 0.255 319 V C 0.448 176.538 176.094 -0.007 0.000 1.088 319 V CA 0.881 63.173 62.300 -0.012 0.000 1.109 319 V CB -0.803 31.013 31.823 -0.012 0.000 0.724 319 V HN 0.935 nan 8.190 nan 0.000 0.471 320 N N -1.069 117.627 118.700 -0.007 0.000 2.666 320 N HA 0.252 4.955 4.740 -0.062 0.000 0.260 320 N C -0.083 175.427 175.510 0.000 0.000 1.077 320 N CA -0.305 52.744 53.050 -0.001 0.000 1.026 320 N CB 1.028 39.519 38.487 0.005 0.000 1.653 320 N HN 0.105 nan 8.380 nan 0.000 0.533 321 I N 1.075 121.644 120.570 -0.001 0.000 2.118 321 I HA -0.278 3.855 4.170 -0.062 0.000 0.241 321 I C 2.254 178.380 176.117 0.015 0.000 1.070 321 I CA 1.322 62.621 61.300 -0.001 0.000 1.327 321 I CB -0.145 37.853 38.000 -0.003 0.000 1.034 321 I HN 0.388 nan 8.210 nan 0.000 0.405 322 V N 0.892 120.818 119.914 0.020 0.000 2.250 322 V HA -0.379 3.704 4.120 -0.062 0.000 0.250 322 V C 2.068 178.187 176.094 0.042 0.000 1.060 322 V CA 2.446 64.765 62.300 0.030 0.000 1.030 322 V CB -0.654 31.186 31.823 0.028 0.000 0.643 322 V HN 0.432 nan 8.190 nan 0.000 0.445 323 D N -0.892 119.532 120.400 0.039 0.000 2.224 323 D HA -0.098 4.505 4.640 -0.062 0.000 0.205 323 D C 1.854 178.201 176.300 0.079 0.000 0.965 323 D CA 0.746 54.780 54.000 0.057 0.000 0.852 323 D CB -0.260 40.565 40.800 0.042 0.000 0.947 323 D HN 0.436 nan 8.370 nan 0.000 0.494 324 D N -0.256 120.176 120.400 0.053 0.000 2.097 324 D HA -0.084 4.519 4.640 -0.062 0.000 0.195 324 D C 2.172 178.538 176.300 0.111 0.000 0.989 324 D CA 0.595 54.633 54.000 0.063 0.000 0.827 324 D CB -0.156 40.654 40.800 0.017 0.000 0.966 324 D HN 0.224 nan 8.370 nan 0.000 0.456 325 L N 0.495 121.767 121.223 0.081 0.000 2.093 325 L HA -0.116 4.187 4.340 -0.062 0.000 0.208 325 L C 2.274 179.199 176.870 0.091 0.000 1.085 325 L CA 0.883 55.771 54.840 0.081 0.000 0.755 325 L CB -0.386 41.709 42.059 0.059 0.000 0.904 325 L HN -0.026 nan 8.230 nan 0.000 0.435 326 K N -0.276 120.180 120.400 0.094 0.000 2.097 326 K HA -0.210 4.073 4.320 -0.062 0.000 0.206 326 K C 2.086 178.744 176.600 0.097 0.000 1.049 326 K CA 1.478 57.815 56.287 0.084 0.000 0.933 326 K CB -0.611 31.936 32.500 0.078 0.000 0.717 326 K HN 0.272 nan 8.250 nan 0.000 0.442 327 Y N 1.605 121.923 120.300 0.031 0.000 2.181 327 Y HA -0.289 4.262 4.550 0.003 0.000 0.288 327 Y C 2.444 178.370 175.900 0.044 0.000 1.146 327 Y CA 1.294 59.414 58.100 0.034 0.000 1.164 327 Y CB -0.372 38.105 38.460 0.028 0.000 0.982 327 Y HN 0.027 nan 8.280 nan 0.000 0.515 328 C N 0.281 119.662 119.300 0.135 0.000 2.436 328 C HA -0.190 4.233 4.460 -0.062 0.000 0.277 328 C C 2.709 177.701 174.990 0.002 0.000 1.241 328 C CA 1.317 60.379 59.018 0.074 0.000 1.721 328 C CB -1.384 26.429 27.740 0.122 0.000 2.043 328 C HN 0.621 nan 8.230 nan 0.000 0.472 329 I N 1.557 122.141 120.570 0.023 0.000 2.113 329 I HA -0.302 3.831 4.170 -0.062 0.000 0.242 329 I C 2.167 178.277 176.117 -0.011 0.000 1.064 329 I CA 2.105 63.419 61.300 0.022 0.000 1.320 329 I CB -0.730 37.293 38.000 0.038 0.000 1.028 329 I HN 0.501 nan 8.210 nan 0.000 0.406 330 N N 0.109 118.773 118.700 -0.061 0.000 2.205 330 N HA -0.189 4.514 4.740 -0.062 0.000 0.186 330 N C 1.838 177.272 175.510 -0.126 0.000 1.015 330 N CA 0.859 53.851 53.050 -0.098 0.000 0.862 330 N CB 0.060 38.470 38.487 -0.128 0.000 0.986 330 N HN 0.232 nan 8.380 nan 0.000 0.429 331 K N 0.756 121.046 120.400 -0.183 0.000 2.044 331 K HA 0.107 4.390 4.320 -0.062 0.000 0.204 331 K C 1.746 178.397 176.600 0.085 0.000 1.045 331 K CA 0.736 56.953 56.287 -0.117 0.000 0.951 331 K CB -0.035 32.323 32.500 -0.236 0.000 0.738 331 K HN 0.207 nan 8.250 nan 0.000 0.443 332 I N -0.275 120.354 120.570 0.098 0.000 4.181 332 I HA 0.042 4.175 4.170 -0.062 0.000 0.331 332 I C 1.641 177.864 176.117 0.177 0.000 1.312 332 I CA 0.183 61.632 61.300 0.247 0.000 1.146 332 I CB 0.288 38.389 38.000 0.169 0.000 1.074 332 I HN 0.107 nan 8.210 nan 0.000 0.402 333 G N 0.966 109.809 108.800 0.071 0.000 2.475 333 G HA2 -0.265 3.658 3.960 -0.062 0.000 0.220 333 G HA3 -0.265 3.658 3.960 -0.062 0.000 0.220 333 G C 1.628 176.610 174.900 0.137 0.000 1.125 333 G CA 0.539 45.694 45.100 0.091 0.000 0.755 333 G HN 0.323 nan 8.290 nan 0.000 0.565 334 R N -1.005 119.416 120.500 -0.130 0.000 2.285 334 R HA 0.020 4.323 4.340 -0.062 0.000 0.213 334 R C 1.164 177.293 176.300 -0.286 0.000 1.068 334 R CA 0.791 56.720 56.100 -0.286 0.000 1.004 334 R CB -0.121 29.658 30.300 -0.870 0.000 0.873 334 R HN 0.621 nan 8.270 nan 0.000 0.467 335 Y N -1.332 119.097 120.300 0.214 0.000 2.500 335 Y HA 0.393 4.904 4.550 -0.065 0.000 0.246 335 Y C 0.640 176.584 175.900 0.074 0.000 1.146 335 Y CA -0.695 57.489 58.100 0.139 0.000 1.230 335 Y CB 0.731 39.255 38.460 0.108 0.000 1.214 335 Y HN -0.083 nan 8.280 nan 0.000 0.526 336 A N 0.335 123.241 122.820 0.142 0.000 2.306 336 A HA 0.322 4.605 4.320 -0.062 0.000 0.314 336 A C 0.303 177.860 177.584 -0.045 0.000 1.164 336 A CA -0.467 51.578 52.037 0.014 0.000 0.822 336 A CB 0.574 19.554 19.000 -0.034 0.000 1.130 336 A HN 0.229 nan 8.150 nan 0.000 0.496 337 D N -0.506 119.833 120.400 -0.101 0.000 2.271 337 D HA 0.117 4.720 4.640 -0.062 0.000 0.206 337 D C -0.248 175.998 176.300 -0.091 0.000 0.967 337 D CA 1.748 55.689 54.000 -0.099 0.000 0.867 337 D CB 0.132 40.901 40.800 -0.051 0.000 0.960 337 D HN 0.652 nan 8.370 nan 0.000 0.509 338 Y N -1.373 118.806 120.300 -0.201 0.000 2.624 338 Y HA 0.521 5.033 4.550 -0.062 0.000 0.334 338 Y C -1.769 173.982 175.900 -0.249 0.000 1.155 338 Y CA -1.441 56.440 58.100 -0.365 0.000 1.046 338 Y CB 0.956 38.994 38.460 -0.705 0.000 1.316 338 Y HN -0.365 nan 8.280 nan 0.000 0.457 339 I N 2.718 123.266 120.570 -0.037 0.000 2.436 339 I HA 0.678 4.811 4.170 -0.062 0.000 0.289 339 I C -0.545 175.649 176.117 0.129 0.000 1.010 339 I CA -1.022 60.285 61.300 0.012 0.000 1.098 339 I CB 1.390 39.387 38.000 -0.005 0.000 1.266 339 I HN 0.939 nan 8.210 nan 0.000 0.434 340 A N 7.730 130.678 122.820 0.213 0.000 2.288 340 A HA 0.727 5.010 4.320 -0.062 0.000 0.320 340 A C -0.363 177.337 177.584 0.195 0.000 1.217 340 A CA -0.500 51.708 52.037 0.285 0.000 0.840 340 A CB 0.552 19.797 19.000 0.408 0.000 1.179 340 A HN 0.646 nan 8.150 nan 0.000 0.504 341 I N 2.916 123.591 120.570 0.176 0.000 2.301 341 I HA 0.118 4.251 4.170 -0.062 0.000 0.292 341 I C 0.111 176.314 176.117 0.142 0.000 1.046 341 I CA -0.274 61.107 61.300 0.134 0.000 1.282 341 I CB 0.776 38.842 38.000 0.110 0.000 1.409 341 I HN 0.598 nan 8.210 nan 0.000 0.484 342 N N 6.965 125.748 118.700 0.138 0.000 2.609 342 N HA 0.227 4.930 4.740 -0.062 0.000 0.234 342 N C 0.147 175.715 175.510 0.096 0.000 1.001 342 N CA -0.413 52.731 53.050 0.156 0.000 0.926 342 N CB 1.140 39.764 38.487 0.228 0.000 1.130 342 N HN 0.428 nan 8.380 nan 0.000 0.510 343 V N 0.443 120.411 119.914 0.089 0.000 3.276 343 V HA 0.367 4.450 4.120 -0.062 0.000 0.319 343 V C 0.297 176.438 176.094 0.079 0.000 1.427 343 V CA -0.326 62.004 62.300 0.049 0.000 1.102 343 V CB -0.591 31.255 31.823 0.037 0.000 1.020 343 V HN 0.518 nan 8.190 nan 0.000 0.456 344 S N 0.595 116.371 115.700 0.127 0.000 2.532 344 S HA 0.778 5.210 4.470 -0.062 0.000 0.318 344 S C -0.327 174.389 174.600 0.194 0.000 1.083 344 S CA 0.210 58.495 58.200 0.142 0.000 1.131 344 S CB 1.016 64.305 63.200 0.150 0.000 0.973 344 S HN 1.074 nan 8.310 nan 0.000 0.468 345 S N 3.380 119.204 115.700 0.205 0.000 2.556 345 S HA 0.642 5.074 4.470 -0.062 0.000 0.280 345 S C -3.226 171.504 174.600 0.217 0.000 1.141 345 S CA -0.940 57.422 58.200 0.270 0.000 0.883 345 S CB 1.224 64.811 63.200 0.644 0.000 1.103 345 S HN 0.605 nan 8.310 nan 0.000 0.453 346 P HA 0.550 nan 4.420 nan 0.000 0.276 346 P C -0.722 176.658 177.300 0.133 0.000 1.252 346 P CA -0.052 63.104 63.100 0.095 0.000 0.802 346 P CB 0.155 31.874 31.700 0.032 0.000 1.035 357 A N 1.146 123.978 122.820 0.019 0.000 2.115 357 A HA 0.429 4.712 4.320 -0.062 0.000 0.211 357 A C 2.070 179.667 177.584 0.022 0.000 1.169 357 A CA 1.131 53.182 52.037 0.023 0.000 0.787 357 A CB -0.155 18.857 19.000 0.020 0.000 0.858 357 A HN 0.402 nan 8.150 nan 0.000 0.474 358 G N 0.053 108.863 108.800 0.017 0.000 2.448 358 G HA2 -0.140 3.783 3.960 -0.062 0.000 0.218 358 G HA3 -0.140 3.783 3.960 -0.062 0.000 0.218 358 G C 1.563 176.474 174.900 0.018 0.000 1.135 358 G CA 0.908 46.018 45.100 0.016 0.000 0.784 358 G HN 0.512 nan 8.290 nan 0.000 0.543 359 K N -0.662 119.749 120.400 0.019 0.000 2.057 359 K HA 0.046 4.329 4.320 -0.062 0.000 0.206 359 K C 2.297 178.912 176.600 0.025 0.000 1.050 359 K CA 0.698 56.997 56.287 0.020 0.000 0.935 359 K CB -0.205 32.306 32.500 0.018 0.000 0.715 359 K HN 0.248 nan 8.250 nan 0.000 0.439 360 L N 1.869 123.110 121.223 0.030 0.000 2.027 360 L HA -0.160 4.143 4.340 -0.062 0.000 0.206 360 L C 2.141 179.033 176.870 0.036 0.000 1.074 360 L CA 1.810 56.672 54.840 0.037 0.000 0.745 360 L CB -0.385 41.700 42.059 0.044 0.000 0.898 360 L HN 0.006 nan 8.230 nan 0.000 0.433 361 K N -0.624 119.795 120.400 0.031 0.000 2.074 361 K HA -0.286 3.997 4.320 -0.062 0.000 0.209 361 K C 2.059 178.676 176.600 0.028 0.000 1.048 361 K CA 1.990 58.295 56.287 0.029 0.000 0.926 361 K CB -0.226 32.288 32.500 0.024 0.000 0.713 361 K HN 0.416 nan 8.250 nan 0.000 0.444 362 N N 0.423 119.139 118.700 0.026 0.000 2.270 362 N HA -0.067 4.636 4.740 -0.062 0.000 0.181 362 N C 1.618 177.145 175.510 0.028 0.000 1.016 362 N CA 0.931 53.996 53.050 0.025 0.000 0.870 362 N CB 0.025 38.525 38.487 0.021 0.000 0.979 362 N HN 0.193 nan 8.380 nan 0.000 0.431 363 I N 0.170 120.758 120.570 0.031 0.000 2.142 363 I HA -0.234 3.899 4.170 -0.062 0.000 0.240 363 I C 1.932 178.073 176.117 0.040 0.000 1.078 363 I CA 0.956 62.277 61.300 0.035 0.000 1.343 363 I CB -0.173 37.849 38.000 0.036 0.000 1.046 363 I HN 0.177 nan 8.210 nan 0.000 0.405 364 I N 0.210 120.806 120.570 0.042 0.000 2.179 364 I HA -0.313 3.820 4.170 -0.062 0.000 0.242 364 I C 2.407 178.548 176.117 0.039 0.000 1.088 364 I CA 1.478 62.806 61.300 0.046 0.000 1.357 364 I CB -0.340 37.690 38.000 0.049 0.000 1.051 364 I HN 0.201 nan 8.210 nan 0.000 0.409 365 L N -0.180 121.063 121.223 0.034 0.000 2.083 365 L HA -0.194 4.108 4.340 -0.062 0.000 0.209 365 L C 2.679 179.567 176.870 0.031 0.000 1.083 365 L CA 1.173 56.031 54.840 0.030 0.000 0.752 365 L CB -0.553 41.522 42.059 0.026 0.000 0.899 365 L HN 0.190 nan 8.230 nan 0.000 0.433 366 S N -0.572 115.148 115.700 0.032 0.000 2.382 366 S HA -0.138 4.295 4.470 -0.062 0.000 0.228 366 S C 2.005 176.627 174.600 0.037 0.000 1.027 366 S CA 1.073 59.293 58.200 0.033 0.000 0.991 366 S CB -0.119 63.101 63.200 0.034 0.000 0.823 366 S HN 0.164 nan 8.310 nan 0.000 0.469 367 V N 1.851 121.788 119.914 0.039 0.000 2.323 367 V HA -0.146 3.937 4.120 -0.062 0.000 0.244 367 V C 2.204 178.319 176.094 0.035 0.000 1.041 367 V CA 1.547 63.871 62.300 0.040 0.000 1.025 367 V CB -0.485 31.365 31.823 0.044 0.000 0.656 367 V HN 0.423 nan 8.190 nan 0.000 0.451 368 K N -0.143 120.276 120.400 0.031 0.000 2.097 368 K HA -0.213 4.070 4.320 -0.062 0.000 0.206 368 K C 2.119 178.738 176.600 0.030 0.000 1.049 368 K CA 1.674 57.976 56.287 0.025 0.000 0.933 368 K CB -0.179 32.335 32.500 0.024 0.000 0.717 368 K HN 0.546 nan 8.250 nan 0.000 0.442 369 E N 0.652 120.871 120.200 0.033 0.000 2.072 369 E HA -0.157 4.156 4.350 -0.062 0.000 0.191 369 E C 2.030 178.655 176.600 0.041 0.000 0.985 369 E CA 0.757 57.178 56.400 0.035 0.000 0.801 369 E CB 0.147 29.866 29.700 0.031 0.000 0.750 369 E HN 0.203 nan 8.360 nan 0.000 0.452 370 E N 0.475 120.700 120.200 0.042 0.000 2.150 370 E HA -0.150 4.163 4.350 -0.062 0.000 0.193 370 E C 2.074 178.713 176.600 0.065 0.000 0.985 370 E CA 0.674 57.102 56.400 0.047 0.000 0.814 370 E CB -0.006 29.721 29.700 0.044 0.000 0.752 370 E HN 0.324 nan 8.360 nan 0.000 0.466 371 I N 1.267 121.879 120.570 0.070 0.000 2.202 371 I HA -0.252 3.881 4.170 -0.062 0.000 0.242 371 I C 1.926 178.127 176.117 0.140 0.000 1.091 371 I CA 1.000 62.365 61.300 0.108 0.000 1.368 371 I CB -0.166 37.860 38.000 0.044 0.000 1.058 371 I HN -0.074 nan 8.210 nan 0.000 0.410 372 D N 0.985 121.437 120.400 0.087 0.000 2.133 372 D HA -0.187 4.416 4.640 -0.062 0.000 0.195 372 D C 1.852 178.205 176.300 0.089 0.000 0.997 372 D CA 1.284 55.336 54.000 0.085 0.000 0.840 372 D CB -0.496 40.335 40.800 0.053 0.000 0.947 372 D HN 0.286 nan 8.370 nan 0.000 0.452 373 N N 0.145 118.886 118.700 0.069 0.000 2.309 373 N HA -0.049 4.654 4.740 -0.062 0.000 0.182 373 N C 2.006 177.541 175.510 0.042 0.000 1.018 373 N CA 0.191 53.270 53.050 0.048 0.000 0.876 373 N CB -0.310 38.198 38.487 0.034 0.000 0.972 373 N HN 0.259 nan 8.380 nan 0.000 0.434 374 L N 0.589 121.854 121.223 0.070 0.000 2.017 374 L HA -0.182 4.120 4.340 -0.062 0.000 0.208 374 L C 2.418 179.281 176.870 -0.010 0.000 1.073 374 L CA 1.263 56.116 54.840 0.022 0.000 0.745 374 L CB -0.326 41.785 42.059 0.088 0.000 0.894 374 L HN 0.111 nan 8.230 nan 0.000 0.432 375 E N 0.648 120.932 120.200 0.140 0.000 2.017 375 E HA -0.223 4.090 4.350 -0.062 0.000 0.193 375 E C 2.126 178.759 176.600 0.054 0.000 0.997 375 E CA 1.544 58.035 56.400 0.152 0.000 0.804 375 E CB 0.003 29.870 29.700 0.278 0.000 0.757 375 E HN 0.167 nan 8.360 nan 0.000 0.448 376 K N -0.193 120.241 120.400 0.055 0.000 2.059 376 K HA -0.200 4.083 4.320 -0.062 0.000 0.212 376 K C 1.207 177.810 176.600 0.005 0.000 1.050 376 K CA 1.776 58.081 56.287 0.030 0.000 0.927 376 K CB -0.385 32.133 32.500 0.030 0.000 0.714 376 K HN 0.353 nan 8.250 nan 0.000 0.447 377 N N -0.453 118.241 118.700 -0.009 0.000 2.275 377 N HA -0.008 4.695 4.740 -0.062 0.000 0.236 377 N C -0.424 175.056 175.510 -0.050 0.000 1.154 377 N CA -0.272 52.764 53.050 -0.024 0.000 0.866 377 N CB 0.181 38.658 38.487 -0.016 0.000 1.093 377 N HN -0.027 nan 8.380 nan 0.000 0.515 378 N N 1.276 119.931 118.700 -0.075 0.000 2.456 378 N HA 0.181 4.884 4.740 -0.062 0.000 0.288 378 N C 0.823 176.284 175.510 -0.081 0.000 1.059 378 N CA -0.440 52.547 53.050 -0.106 0.000 0.946 378 N CB 1.382 39.754 38.487 -0.191 0.000 1.150 378 N HN 0.329 nan 8.380 nan 0.000 0.479 379 I N -0.348 120.178 120.570 -0.074 0.000 3.428 379 I HA 0.138 4.271 4.170 -0.062 0.000 0.286 379 I C 0.320 176.405 176.117 -0.054 0.000 1.287 379 I CA 0.204 61.471 61.300 -0.055 0.000 1.396 379 I CB 0.144 38.113 38.000 -0.052 0.000 1.062 379 I HN 0.204 nan 8.210 nan 0.000 0.471 380 M N 2.055 121.614 119.600 -0.068 0.000 2.255 380 M HA 0.246 4.688 4.480 -0.062 0.000 0.336 380 M C 0.062 176.372 176.300 0.017 0.000 1.135 380 M CA -0.092 55.188 55.300 -0.033 0.000 1.145 380 M CB -0.070 32.513 32.600 -0.030 0.000 1.473 380 M HN 0.106 nan 8.290 nan 0.000 0.462 381 N N 1.617 120.386 118.700 0.115 0.000 2.381 381 N HA -0.029 4.674 4.740 -0.062 0.000 0.241 381 N C 0.486 176.070 175.510 0.122 0.000 1.279 381 N CA -0.016 53.125 53.050 0.151 0.000 0.896 381 N CB 0.468 39.098 38.487 0.239 0.000 1.118 381 N HN 0.429 nan 8.380 nan 0.000 0.438 382 D N 0.391 120.844 120.400 0.088 0.000 2.149 382 D HA -0.144 4.459 4.640 -0.062 0.000 0.198 382 D C 0.785 177.116 176.300 0.051 0.000 0.990 382 D CA 1.079 55.153 54.000 0.123 0.000 0.839 382 D CB -0.076 40.888 40.800 0.273 0.000 0.948 382 D HN 0.649 nan 8.370 nan 0.000 0.460 415 L N 0.242 121.372 121.223 -0.155 0.000 2.044 415 L HA 0.149 4.452 4.340 -0.062 0.000 0.205 415 L C 0.297 176.807 176.870 -0.600 0.000 1.075 415 L CA 1.949 56.488 54.840 -0.502 0.000 0.747 415 L CB -0.311 41.266 42.059 -0.804 0.000 0.903 415 L HN 0.163 nan 8.230 nan 0.000 0.435 416 W N -0.067 121.225 121.300 -0.014 0.000 2.318 416 W HA 0.184 4.804 4.660 -0.065 0.000 0.362 416 W C -0.207 176.370 176.519 0.096 0.000 0.978 416 W CA -0.884 56.454 57.345 -0.012 0.000 1.509 416 W CB -0.091 29.351 29.460 -0.031 0.000 1.437 416 W HN -0.042 nan 8.180 nan 0.000 0.361 417 F N 6.590 126.606 119.950 0.111 0.000 2.640 417 F HA 0.146 4.635 4.527 -0.063 0.000 0.354 417 F C 0.043 175.983 175.800 0.233 0.000 1.213 417 F CA -1.073 57.029 58.000 0.170 0.000 1.314 417 F CB -1.141 38.030 39.000 0.285 0.000 1.679 417 F HN 0.305 nan 8.300 nan 0.000 0.622 418 N N -1.304 117.509 118.700 0.188 0.000 3.204 418 N HA 0.258 4.961 4.740 -0.062 0.000 0.285 418 N C 0.459 175.996 175.510 0.046 0.000 1.536 418 N CA -0.500 52.605 53.050 0.091 0.000 0.832 418 N CB 0.418 38.980 38.487 0.124 0.000 1.645 418 N HN -0.149 nan 8.380 nan 0.000 0.586 419 T N -0.693 113.880 114.554 0.031 0.000 2.737 419 T HA -0.106 4.207 4.350 -0.062 0.000 0.265 419 T C 1.552 176.246 174.700 -0.011 0.000 1.038 419 T CA 2.656 64.764 62.100 0.013 0.000 1.144 419 T CB -0.735 68.149 68.868 0.028 0.000 0.866 419 T HN 0.836 nan 8.240 nan 0.000 0.434 420 T N -0.260 114.272 114.554 -0.037 0.000 2.995 420 T HA -0.008 4.305 4.350 -0.062 0.000 0.269 420 T C 1.001 175.672 174.700 -0.048 0.000 1.091 420 T CA 0.623 62.682 62.100 -0.068 0.000 1.128 420 T CB -0.214 68.582 68.868 -0.119 0.000 0.891 420 T HN 0.193 nan 8.240 nan 0.000 0.492 421 K N 0.429 120.833 120.400 0.006 0.000 3.274 421 K HA -0.141 4.142 4.320 -0.062 0.000 0.300 421 K C -0.228 176.387 176.600 0.026 0.000 1.230 421 K CA 1.102 57.441 56.287 0.087 0.000 0.884 421 K CB -1.959 30.569 32.500 0.047 0.000 1.242 421 K HN 0.618 nan 8.250 nan 0.000 0.467 422 K N 1.154 121.414 120.400 -0.232 0.000 2.306 422 K HA 0.329 4.612 4.320 -0.062 0.000 0.236 422 K C 0.273 176.121 176.600 -1.254 0.000 1.013 422 K CA -1.111 54.846 56.287 -0.550 0.000 0.857 422 K CB 1.413 33.712 32.500 -0.334 0.000 1.214 422 K HN 0.115 nan 8.250 nan 0.000 0.449 423 K N 1.343 120.833 120.400 -1.517 0.000 2.414 423 K HA 0.136 4.419 4.320 -0.062 0.000 0.272 423 K C -2.353 173.757 176.600 -0.817 0.000 0.993 423 K CA -1.285 53.981 56.287 -1.701 0.000 0.964 423 K CB -0.222 31.733 32.500 -0.908 0.000 0.925 423 K HN 0.222 nan 8.250 nan 0.000 0.487 424 P HA -0.006 nan 4.420 nan 0.000 0.268 424 P C 0.062 177.214 177.300 -0.247 0.000 1.204 424 P CA 0.011 62.919 63.100 -0.320 0.000 0.768 424 P CB 0.484 32.064 31.700 -0.201 0.000 0.842 425 L N 2.510 123.599 121.223 -0.222 0.000 2.479 425 L HA 0.156 4.459 4.340 -0.062 0.000 0.270 425 L C 0.568 177.262 176.870 -0.293 0.000 1.236 425 L CA -0.185 54.524 54.840 -0.219 0.000 0.823 425 L CB 0.045 41.976 42.059 -0.213 0.000 1.098 425 L HN 0.147 nan 8.230 nan 0.000 0.500 426 V N 1.663 121.471 119.914 -0.177 0.000 2.444 426 V HA 0.443 4.526 4.120 -0.062 0.000 0.294 426 V C -0.452 175.713 176.094 0.118 0.000 1.022 426 V CA -0.434 61.820 62.300 -0.077 0.000 0.850 426 V CB 1.390 33.221 31.823 0.014 0.000 0.992 426 V HN 0.331 nan 8.190 nan 0.000 0.426 427 F N 3.334 123.314 119.950 0.050 0.000 2.575 427 F HA 0.755 5.245 4.527 -0.061 0.000 0.330 427 F C 0.113 175.941 175.800 0.047 0.000 1.056 427 F CA -1.598 56.406 58.000 0.006 0.000 0.964 427 F CB 1.888 40.852 39.000 -0.060 0.000 1.258 427 F HN 0.250 nan 8.300 nan 0.000 0.484 428 V N 1.742 121.798 119.914 0.237 0.000 2.680 428 V HA 0.508 4.591 4.120 -0.062 0.000 0.309 428 V C -0.972 175.204 176.094 0.137 0.000 1.052 428 V CA -0.851 61.547 62.300 0.165 0.000 0.908 428 V CB 1.930 33.824 31.823 0.117 0.000 1.001 428 V HN 0.752 nan 8.190 nan 0.000 0.431 429 K N 5.901 126.390 120.400 0.150 0.000 2.213 429 K HA 0.649 4.932 4.320 -0.062 0.000 0.270 429 K C -1.382 175.303 176.600 0.141 0.000 1.002 429 K CA -0.555 55.814 56.287 0.137 0.000 0.868 429 K CB 1.121 33.720 32.500 0.166 0.000 1.093 429 K HN 0.695 nan 8.250 nan 0.000 0.454 430 L N 3.457 124.767 121.223 0.145 0.000 2.317 430 L HA 0.529 4.832 4.340 -0.062 0.000 0.281 430 L C 0.081 177.130 176.870 0.300 0.000 1.024 430 L CA -1.054 53.922 54.840 0.227 0.000 0.810 430 L CB 1.817 44.036 42.059 0.267 0.000 1.240 430 L HN 0.702 nan 8.230 nan 0.000 0.427 431 A N 4.380 127.343 122.820 0.238 0.000 2.388 431 A HA 0.459 4.742 4.320 -0.062 0.000 0.257 431 A C -1.637 176.016 177.584 0.114 0.000 1.095 431 A CA -1.073 51.064 52.037 0.168 0.000 0.791 431 A CB 0.071 19.130 19.000 0.098 0.000 1.029 431 A HN 0.638 nan 8.150 nan 0.000 0.489 432 P HA 0.015 nan 4.420 nan 0.000 0.240 432 P C -0.392 176.701 177.300 -0.344 0.000 1.190 432 P CA 0.532 63.427 63.100 -0.340 0.000 0.781 432 P CB 0.116 31.765 31.700 -0.084 0.000 0.931 433 D N 1.279 121.586 120.400 -0.155 0.000 2.608 433 D HA 0.263 4.866 4.640 -0.062 0.000 0.224 433 D C 0.200 176.437 176.300 -0.106 0.000 1.123 433 D CA 0.416 54.350 54.000 -0.109 0.000 1.030 433 D CB -0.135 40.638 40.800 -0.045 0.000 1.093 433 D HN 0.231 nan 8.370 nan 0.000 0.497 434 L N 1.321 122.445 121.223 -0.165 0.000 2.409 434 L HA 0.298 4.601 4.340 -0.062 0.000 0.262 434 L C 0.230 177.047 176.870 -0.089 0.000 0.992 434 L CA -1.333 53.442 54.840 -0.108 0.000 0.817 434 L CB 2.001 43.998 42.059 -0.103 0.000 1.350 434 L HN 0.030 nan 8.230 nan 0.000 0.411 435 N N 0.547 119.224 118.700 -0.038 0.000 2.381 435 N HA 0.089 4.792 4.740 -0.062 0.000 0.254 435 N C 0.377 175.891 175.510 0.006 0.000 1.264 435 N CA -0.535 52.504 53.050 -0.018 0.000 0.942 435 N CB 0.538 39.019 38.487 -0.010 0.000 1.190 435 N HN 0.462 nan 8.380 nan 0.000 0.495 436 Q N -0.498 119.317 119.800 0.025 0.000 2.226 436 Q HA -0.178 4.125 4.340 -0.062 0.000 0.204 436 Q C 1.197 177.188 176.000 -0.015 0.000 0.975 436 Q CA 1.386 57.223 55.803 0.057 0.000 0.866 436 Q CB -0.313 28.469 28.738 0.073 0.000 0.915 436 Q HN 0.837 nan 8.270 nan 0.000 0.440 437 E N 1.188 121.372 120.200 -0.025 0.000 2.046 437 E HA -0.151 4.162 4.350 -0.062 0.000 0.190 437 E C 1.867 178.442 176.600 -0.043 0.000 0.982 437 E CA 1.329 57.698 56.400 -0.051 0.000 0.800 437 E CB -0.017 29.664 29.700 -0.031 0.000 0.756 437 E HN 0.350 nan 8.360 nan 0.000 0.449 438 Q N 0.161 119.955 119.800 -0.009 0.000 2.096 438 Q HA -0.171 4.132 4.340 -0.062 0.000 0.204 438 Q C 2.205 178.231 176.000 0.043 0.000 0.982 438 Q CA 1.834 57.645 55.803 0.014 0.000 0.850 438 Q CB -0.140 28.611 28.738 0.021 0.000 0.901 438 Q HN 0.198 nan 8.270 nan 0.000 0.422 439 K N 0.768 121.213 120.400 0.076 0.000 2.057 439 K HA -0.147 4.136 4.320 -0.062 0.000 0.207 439 K C 2.030 178.664 176.600 0.056 0.000 1.049 439 K CA 1.209 57.612 56.287 0.192 0.000 0.931 439 K CB -0.030 32.703 32.500 0.389 0.000 0.714 439 K HN 0.075 nan 8.250 nan 0.000 0.440 440 K N 1.003 121.278 120.400 -0.207 0.000 2.057 440 K HA -0.178 4.105 4.320 -0.062 0.000 0.207 440 K C 2.094 178.617 176.600 -0.128 0.000 1.049 440 K CA 1.538 57.610 56.287 -0.359 0.000 0.931 440 K CB -0.032 32.215 32.500 -0.422 0.000 0.714 440 K HN 0.209 nan 8.250 nan 0.000 0.440 441 E N 0.656 120.816 120.200 -0.067 0.000 2.051 441 E HA -0.167 4.146 4.350 -0.062 0.000 0.192 441 E C 2.041 178.647 176.600 0.010 0.000 0.991 441 E CA 1.057 57.443 56.400 -0.024 0.000 0.799 441 E CB -0.068 29.625 29.700 -0.011 0.000 0.748 441 E HN 0.247 nan 8.360 nan 0.000 0.449 442 I N 0.987 121.581 120.570 0.039 0.000 2.226 442 I HA -0.277 3.855 4.170 -0.062 0.000 0.245 442 I C 2.522 178.678 176.117 0.065 0.000 1.100 442 I CA 0.880 62.220 61.300 0.066 0.000 1.374 442 I CB -0.302 37.763 38.000 0.109 0.000 1.057 442 I HN 0.095 nan 8.210 nan 0.000 0.413 443 A N 0.681 123.548 122.820 0.078 0.000 1.903 443 A HA -0.302 3.981 4.320 -0.062 0.000 0.219 443 A C 1.976 179.587 177.584 0.044 0.000 1.191 443 A CA 2.393 54.479 52.037 0.082 0.000 0.638 443 A CB -0.741 18.340 19.000 0.134 0.000 0.823 443 A HN 0.375 nan 8.150 nan 0.000 0.451 444 D N -0.325 120.087 120.400 0.021 0.000 2.092 444 D HA -0.121 4.482 4.640 -0.062 0.000 0.193 444 D C 2.128 178.439 176.300 0.017 0.000 0.994 444 D CA 1.636 55.642 54.000 0.011 0.000 0.828 444 D CB -0.697 40.102 40.800 -0.003 0.000 0.963 444 D HN 0.209 nan 8.370 nan 0.000 0.450 445 V N 1.388 121.315 119.914 0.022 0.000 2.324 445 V HA -0.251 3.832 4.120 -0.062 0.000 0.250 445 V C 2.668 178.780 176.094 0.030 0.000 1.060 445 V CA 1.298 63.614 62.300 0.026 0.000 1.042 445 V CB -0.553 31.289 31.823 0.032 0.000 0.650 445 V HN 0.217 nan 8.190 nan 0.000 0.450 446 L N -0.979 120.264 121.223 0.034 0.000 2.056 446 L HA -0.170 4.133 4.340 -0.062 0.000 0.207 446 L C 2.447 179.330 176.870 0.023 0.000 1.078 446 L CA 1.451 56.310 54.840 0.032 0.000 0.749 446 L CB -0.653 41.425 42.059 0.032 0.000 0.901 446 L HN 0.291 nan 8.230 nan 0.000 0.433 447 L N -0.238 120.997 121.223 0.019 0.000 2.042 447 L HA -0.228 4.075 4.340 -0.062 0.000 0.210 447 L C 2.530 179.407 176.870 0.011 0.000 1.076 447 L CA 1.493 56.339 54.840 0.011 0.000 0.749 447 L CB -0.474 41.590 42.059 0.008 0.000 0.893 447 L HN 0.266 nan 8.230 nan 0.000 0.432 448 E N -0.722 119.487 120.200 0.014 0.000 2.107 448 E HA -0.157 4.156 4.350 -0.062 0.000 0.191 448 E C 2.050 178.660 176.600 0.016 0.000 0.982 448 E CA 1.611 58.019 56.400 0.013 0.000 0.809 448 E CB -0.025 29.682 29.700 0.013 0.000 0.756 448 E HN 0.569 nan 8.360 nan 0.000 0.459 449 T N -1.619 112.948 114.554 0.021 0.000 3.113 449 T HA -0.020 4.293 4.350 -0.062 0.000 0.256 449 T C 0.899 175.614 174.700 0.026 0.000 1.131 449 T CA 0.160 62.275 62.100 0.025 0.000 1.074 449 T CB -0.002 68.885 68.868 0.032 0.000 0.944 449 T HN 0.104 nan 8.240 nan 0.000 0.516 450 N N 0.230 118.944 118.700 0.022 0.000 2.780 450 N HA -0.146 4.557 4.740 -0.062 0.000 0.248 450 N C -0.404 175.125 175.510 0.032 0.000 1.102 450 N CA 0.211 53.274 53.050 0.021 0.000 0.697 450 N CB -1.425 37.073 38.487 0.018 0.000 1.028 450 N HN 0.559 nan 8.380 nan 0.000 0.554 451 I N 1.392 121.986 120.570 0.040 0.000 2.880 451 I HA -0.128 4.005 4.170 -0.062 0.000 0.296 451 I C 1.578 177.740 176.117 0.075 0.000 1.220 451 I CA 0.715 62.054 61.300 0.066 0.000 1.435 451 I CB 0.547 38.588 38.000 0.068 0.000 1.339 451 I HN 0.086 nan 8.210 nan 0.000 0.583 452 D N 5.308 125.794 120.400 0.144 0.000 2.277 452 D HA 0.130 4.733 4.640 -0.062 0.000 0.208 452 D C 0.572 176.949 176.300 0.127 0.000 0.962 452 D CA 1.062 55.171 54.000 0.182 0.000 0.865 452 D CB 0.210 41.167 40.800 0.262 0.000 0.939 452 D HN 0.686 nan 8.370 nan 0.000 0.510 453 G N 0.182 109.025 108.800 0.073 0.000 2.368 453 G HA2 0.454 4.377 3.960 -0.062 0.000 0.293 453 G HA3 0.454 4.377 3.960 -0.062 0.000 0.293 453 G C -1.443 173.306 174.900 -0.252 0.000 1.467 453 G CA -0.816 44.084 45.100 -0.333 0.000 0.804 453 G HN 0.010 nan 8.290 nan 0.000 0.535 454 M N 0.026 119.439 119.600 -0.312 0.000 2.326 454 M HA 0.721 5.164 4.480 -0.062 0.000 0.306 454 M C -1.315 174.843 176.300 -0.237 0.000 1.054 454 M CA -0.899 54.286 55.300 -0.191 0.000 0.922 454 M CB 2.237 34.756 32.600 -0.135 0.000 1.632 454 M HN 0.286 nan 8.290 nan 0.000 0.436 455 I N 4.698 125.195 120.570 -0.122 0.000 2.301 455 I HA 0.406 4.539 4.170 -0.062 0.000 0.292 455 I C -0.748 175.329 176.117 -0.067 0.000 1.046 455 I CA -0.243 61.008 61.300 -0.082 0.000 1.282 455 I CB 0.625 38.652 38.000 0.044 0.000 1.409 455 I HN 0.667 nan 8.210 nan 0.000 0.484 456 I N 6.570 127.066 120.570 -0.122 0.000 2.411 456 I HA 0.371 4.504 4.170 -0.062 0.000 0.284 456 I C 0.012 176.110 176.117 -0.031 0.000 1.012 456 I CA -0.064 61.147 61.300 -0.148 0.000 1.119 456 I CB 1.398 39.170 38.000 -0.380 0.000 1.261 456 I HN 0.639 nan 8.210 nan 0.000 0.448 457 S N 4.386 120.132 115.700 0.076 0.000 2.732 457 S HA 0.527 4.960 4.470 -0.062 0.000 0.293 457 S C -0.563 174.118 174.600 0.135 0.000 1.159 457 S CA -0.940 57.362 58.200 0.169 0.000 0.847 457 S CB 2.090 65.514 63.200 0.373 0.000 1.169 457 S HN 0.491 nan 8.310 nan 0.000 0.501 458 N N 0.769 119.558 118.700 0.149 0.000 2.328 458 N HA 0.330 5.033 4.740 -0.062 0.000 0.277 458 N C 0.131 175.686 175.510 0.075 0.000 1.286 458 N CA 0.440 53.551 53.050 0.102 0.000 0.949 458 N CB 0.682 39.236 38.487 0.112 0.000 1.136 458 N HN 0.926 nan 8.380 nan 0.000 0.550 459 T N -2.428 112.146 114.554 0.033 0.000 2.813 459 T HA 0.213 4.526 4.350 -0.062 0.000 0.297 459 T C 0.448 175.164 174.700 0.026 0.000 1.036 459 T CA -0.409 61.699 62.100 0.014 0.000 1.044 459 T CB 0.791 69.638 68.868 -0.034 0.000 0.993 459 T HN 0.379 nan 8.240 nan 0.000 0.535 460 T N -0.137 114.431 114.554 0.024 0.000 2.885 460 T HA 0.516 4.829 4.350 -0.062 0.000 0.285 460 T C 0.979 175.687 174.700 0.015 0.000 1.019 460 T CA -0.302 61.810 62.100 0.019 0.000 1.010 460 T CB 1.246 70.127 68.868 0.022 0.000 1.022 460 T HN 0.907 nan 8.240 nan 0.000 0.466 461 T N 1.415 115.974 114.554 0.008 0.000 3.134 461 T HA 0.255 4.568 4.350 -0.062 0.000 0.260 461 T C 1.045 175.752 174.700 0.011 0.000 1.027 461 T CA -0.119 61.986 62.100 0.009 0.000 0.913 461 T CB 0.050 68.921 68.868 0.005 0.000 1.046 461 T HN 0.633 nan 8.240 nan 0.000 0.553 462 Q N 0.472 120.279 119.800 0.011 0.000 2.360 462 Q HA 0.363 4.666 4.340 -0.062 0.000 0.202 462 Q C -0.128 175.885 176.000 0.021 0.000 0.915 462 Q CA 0.097 55.906 55.803 0.009 0.000 0.943 462 Q CB 0.191 28.927 28.738 -0.003 0.000 1.064 462 Q HN 0.619 nan 8.270 nan 0.000 0.511 463 I N 1.029 121.622 120.570 0.038 0.000 2.304 463 I HA 0.093 4.226 4.170 -0.062 0.000 0.291 463 I C 0.752 176.904 176.117 0.059 0.000 1.018 463 I CA -0.059 61.273 61.300 0.053 0.000 1.260 463 I CB 0.953 39.002 38.000 0.080 0.000 1.390 463 I HN 0.124 nan 8.210 nan 0.000 0.475 464 N N 3.423 122.148 118.700 0.041 0.000 2.273 464 N HA -0.015 4.688 4.740 -0.062 0.000 0.192 464 N C 0.093 175.617 175.510 0.025 0.000 1.132 464 N CA 0.217 53.287 53.050 0.033 0.000 0.887 464 N CB 0.696 39.193 38.487 0.018 0.000 1.048 464 N HN 0.682 nan 8.380 nan 0.000 0.490 465 D N 0.550 120.960 120.400 0.016 0.000 2.395 465 D HA 0.139 4.742 4.640 -0.062 0.000 0.226 465 D C 0.157 176.437 176.300 -0.033 0.000 1.146 465 D CA -0.013 53.982 54.000 -0.008 0.000 0.830 465 D CB -0.192 40.600 40.800 -0.013 0.000 0.958 465 D HN 0.160 nan 8.370 nan 0.000 0.501 466 I N 1.163 121.716 120.570 -0.028 0.000 2.297 466 I HA 0.145 4.278 4.170 -0.062 0.000 0.291 466 I C 0.775 176.813 176.117 -0.132 0.000 1.033 466 I CA -0.833 60.388 61.300 -0.133 0.000 1.253 466 I CB 1.421 39.277 38.000 -0.240 0.000 1.396 466 I HN -0.244 nan 8.210 nan 0.000 0.476 467 K N 2.880 123.195 120.400 -0.143 0.000 2.009 467 K HA -0.181 4.102 4.320 -0.062 0.000 0.210 467 K C 1.945 178.489 176.600 -0.095 0.000 1.049 467 K CA 1.751 57.980 56.287 -0.096 0.000 0.929 467 K CB -0.649 31.798 32.500 -0.089 0.000 0.714 467 K HN 0.662 nan 8.250 nan 0.000 0.440 468 S N 0.176 115.770 115.700 -0.176 0.000 2.507 468 S HA -0.031 4.402 4.470 -0.062 0.000 0.235 468 S C 1.598 176.235 174.600 0.062 0.000 0.988 468 S CA 0.542 58.675 58.200 -0.112 0.000 0.944 468 S CB -0.649 62.456 63.200 -0.158 0.000 0.762 468 S HN 0.347 nan 8.310 nan 0.000 0.526 469 F N 2.121 122.037 119.950 -0.056 0.000 2.727 469 F HA 0.189 4.681 4.527 -0.060 0.000 0.302 469 F C 2.365 178.114 175.800 -0.086 0.000 1.097 469 F CA -0.087 57.865 58.000 -0.080 0.000 1.330 469 F CB 0.023 39.004 39.000 -0.032 0.000 1.084 469 F HN 0.382 nan 8.300 nan 0.000 0.578 470 E N 1.325 121.580 120.200 0.091 0.000 2.130 470 E HA -0.276 4.037 4.350 -0.062 0.000 0.196 470 E C 1.258 177.861 176.600 0.004 0.000 0.998 470 E CA 1.871 58.292 56.400 0.036 0.000 0.806 470 E CB -0.637 29.067 29.700 0.008 0.000 0.738 470 E HN 0.411 nan 8.360 nan 0.000 0.459 471 N N 1.112 119.797 118.700 -0.024 0.000 2.515 471 N HA -0.033 4.670 4.740 -0.062 0.000 0.185 471 N C 0.016 175.472 175.510 -0.089 0.000 1.109 471 N CA 0.562 53.578 53.050 -0.057 0.000 0.903 471 N CB 0.073 38.515 38.487 -0.075 0.000 0.969 471 N HN 0.015 nan 8.380 nan 0.000 0.450 472 K N 0.527 120.866 120.400 -0.101 0.000 2.110 472 K HA 0.360 4.643 4.320 -0.062 0.000 0.263 472 K C -0.201 176.343 176.600 -0.094 0.000 0.975 472 K CA -0.596 55.593 56.287 -0.164 0.000 0.895 472 K CB 1.821 34.140 32.500 -0.302 0.000 1.060 472 K HN -0.090 nan 8.250 nan 0.000 0.448 473 K N -0.308 120.045 120.400 -0.077 0.000 2.306 473 K HA 0.726 5.009 4.320 -0.062 0.000 0.236 473 K C -0.223 176.345 176.600 -0.053 0.000 1.013 473 K CA 0.034 56.291 56.287 -0.049 0.000 0.857 473 K CB 1.541 34.028 32.500 -0.023 0.000 1.214 473 K HN 0.766 nan 8.250 nan 0.000 0.449 474 G N -0.712 108.061 108.800 -0.045 0.000 2.373 474 G HA2 0.238 4.161 3.960 -0.062 0.000 0.634 474 G HA3 0.238 4.161 3.960 -0.062 0.000 0.634 474 G C -0.635 174.228 174.900 -0.061 0.000 1.267 474 G CA -0.506 44.561 45.100 -0.055 0.000 1.008 474 G HN 0.774 nan 8.290 nan 0.000 0.497 475 G N -1.362 107.394 108.800 -0.073 0.000 2.389 475 G HA2 0.695 4.618 3.960 -0.062 0.000 0.317 475 G HA3 0.695 4.618 3.960 -0.062 0.000 0.317 475 G C -0.348 174.510 174.900 -0.070 0.000 1.137 475 G CA -0.046 45.020 45.100 -0.056 0.000 0.870 475 G HN 1.302 nan 8.290 nan 0.000 0.496 476 V N 1.435 121.337 119.914 -0.021 0.000 2.439 476 V HA 0.489 4.572 4.120 -0.062 0.000 0.282 476 V C 0.300 176.422 176.094 0.047 0.000 1.039 476 V CA -0.342 61.974 62.300 0.026 0.000 0.913 476 V CB 1.234 33.121 31.823 0.106 0.000 0.983 476 V HN 0.774 nan 8.190 nan 0.000 0.460 477 S N 2.385 118.126 115.700 0.068 0.000 2.704 477 S HA 0.962 5.395 4.470 -0.062 0.000 0.305 477 S C 0.406 175.123 174.600 0.196 0.000 1.107 477 S CA 0.133 58.381 58.200 0.082 0.000 0.993 477 S CB 1.760 64.958 63.200 -0.003 0.000 1.110 477 S HN 1.588 nan 8.310 nan 0.000 0.534 478 G N 0.755 109.686 108.800 0.218 0.000 2.512 478 G HA2 0.118 4.041 3.960 -0.062 0.000 0.210 478 G HA3 0.118 4.041 3.960 -0.062 0.000 0.210 478 G C 0.751 175.867 174.900 0.361 0.000 1.295 478 G CA 0.095 45.421 45.100 0.377 0.000 0.934 478 G HN 1.206 nan 8.290 nan 0.000 0.554 479 A N -0.493 122.555 122.820 0.381 0.000 1.940 479 A HA 0.029 4.312 4.320 -0.062 0.000 0.219 479 A C 2.162 179.816 177.584 0.117 0.000 1.176 479 A CA 2.435 54.602 52.037 0.217 0.000 0.631 479 A CB -0.414 18.536 19.000 -0.083 0.000 0.814 479 A HN 0.612 nan 8.150 nan 0.000 0.446 480 K N -1.009 119.448 120.400 0.096 0.000 2.439 480 K HA -0.003 4.280 4.320 -0.062 0.000 0.197 480 K C 1.520 178.172 176.600 0.086 0.000 1.041 480 K CA 0.781 57.111 56.287 0.072 0.000 0.970 480 K CB -0.131 32.407 32.500 0.064 0.000 0.773 480 K HN 0.466 nan 8.250 nan 0.000 0.479 481 L N 1.155 122.446 121.223 0.113 0.000 2.446 481 L HA 0.013 4.316 4.340 -0.062 0.000 0.219 481 L C 2.078 179.008 176.870 0.100 0.000 1.116 481 L CA 1.301 56.202 54.840 0.101 0.000 0.844 481 L CB -0.193 41.928 42.059 0.103 0.000 0.970 481 L HN -0.080 nan 8.230 nan 0.000 0.457 482 K N -0.116 120.352 120.400 0.114 0.000 2.015 482 K HA -0.246 4.037 4.320 -0.062 0.000 0.216 482 K C 1.597 178.247 176.600 0.083 0.000 1.052 482 K CA 2.302 58.654 56.287 0.108 0.000 0.937 482 K CB -0.174 32.402 32.500 0.127 0.000 0.719 482 K HN 0.364 nan 8.250 nan 0.000 0.446 483 D N 0.432 120.873 120.400 0.069 0.000 2.117 483 D HA -0.142 4.461 4.640 -0.062 0.000 0.197 483 D C 2.028 178.366 176.300 0.063 0.000 0.987 483 D CA 1.176 55.209 54.000 0.055 0.000 0.829 483 D CB -0.173 40.651 40.800 0.040 0.000 0.961 483 D HN 0.322 nan 8.370 nan 0.000 0.460 484 I N 0.713 121.323 120.570 0.066 0.000 2.127 484 I HA -0.288 3.845 4.170 -0.062 0.000 0.241 484 I C 2.603 178.795 176.117 0.125 0.000 1.075 484 I CA 1.106 62.448 61.300 0.071 0.000 1.334 484 I CB -0.259 37.771 38.000 0.050 0.000 1.040 484 I HN -0.040 nan 8.210 nan 0.000 0.405 485 S N 0.012 115.792 115.700 0.134 0.000 2.359 485 S HA -0.224 4.209 4.470 -0.062 0.000 0.224 485 S C 2.092 176.776 174.600 0.141 0.000 1.035 485 S CA 2.389 60.693 58.200 0.172 0.000 1.018 485 S CB -0.470 62.802 63.200 0.120 0.000 0.876 485 S HN 0.441 nan 8.310 nan 0.000 0.448 486 T N 2.043 116.652 114.554 0.091 0.000 2.708 486 T HA -0.086 4.227 4.350 -0.062 0.000 0.266 486 T C 1.875 176.615 174.700 0.067 0.000 1.037 486 T CA 1.588 63.721 62.100 0.055 0.000 1.146 486 T CB -0.386 68.507 68.868 0.041 0.000 0.865 486 T HN 0.507 nan 8.240 nan 0.000 0.435 487 K N 0.425 120.877 120.400 0.086 0.000 2.044 487 K HA -0.133 4.150 4.320 -0.062 0.000 0.210 487 K C 2.113 178.811 176.600 0.164 0.000 1.049 487 K CA 1.478 57.819 56.287 0.091 0.000 0.927 487 K CB -0.429 32.117 32.500 0.077 0.000 0.713 487 K HN 0.443 nan 8.250 nan 0.000 0.443 488 F N 1.140 121.094 119.950 0.006 0.000 2.171 488 F HA -0.185 4.304 4.527 -0.063 0.000 0.300 488 F C 1.942 177.745 175.800 0.004 0.000 1.090 488 F CA 0.680 58.688 58.000 0.013 0.000 1.293 488 F CB 0.072 39.088 39.000 0.027 0.000 1.013 488 F HN 0.011 nan 8.300 nan 0.000 0.486 489 I N -0.481 120.085 120.570 -0.006 0.000 2.142 489 I HA -0.375 3.758 4.170 -0.062 0.000 0.240 489 I C 2.573 178.675 176.117 -0.025 0.000 1.078 489 I CA 1.162 62.391 61.300 -0.118 0.000 1.343 489 I CB -0.746 37.188 38.000 -0.110 0.000 1.046 489 I HN 0.259 nan 8.210 nan 0.000 0.405 490 C N 0.858 120.186 119.300 0.048 0.000 2.398 490 C HA -0.199 4.224 4.460 -0.062 0.000 0.276 490 C C 2.690 177.732 174.990 0.088 0.000 1.222 490 C CA 1.155 60.261 59.018 0.147 0.000 1.746 490 C CB -1.190 26.574 27.740 0.039 0.000 2.039 490 C HN 0.509 nan 8.230 nan 0.000 0.470 491 E N -0.051 120.126 120.200 -0.040 0.000 2.038 491 E HA -0.217 4.096 4.350 -0.062 0.000 0.195 491 E C 2.244 178.582 176.600 -0.436 0.000 1.000 491 E CA 1.267 57.480 56.400 -0.312 0.000 0.803 491 E CB -0.205 29.434 29.700 -0.101 0.000 0.750 491 E HN 0.509 nan 8.360 nan 0.000 0.448 492 M N -0.351 119.171 119.600 -0.130 0.000 2.254 492 M HA -0.112 4.331 4.480 -0.062 0.000 0.265 492 M C 2.117 178.416 176.300 -0.001 0.000 1.066 492 M CA 1.163 56.434 55.300 -0.048 0.000 1.123 492 M CB -0.797 31.707 32.600 -0.159 0.000 1.388 492 M HN 0.168 nan 8.290 nan 0.000 0.425 493 Y N 2.144 122.355 120.300 -0.148 0.000 2.128 493 Y HA -0.254 4.258 4.550 -0.062 0.000 0.284 493 Y C 2.167 177.994 175.900 -0.121 0.000 1.154 493 Y CA 1.604 59.615 58.100 -0.149 0.000 1.149 493 Y CB -0.505 37.848 38.460 -0.179 0.000 0.976 493 Y HN 0.293 nan 8.280 nan 0.000 0.505 494 N N -0.617 118.037 118.700 -0.076 0.000 2.039 494 N HA -0.232 4.471 4.740 -0.062 0.000 0.193 494 N C 1.954 177.448 175.510 -0.027 0.000 1.044 494 N CA 2.106 55.086 53.050 -0.116 0.000 0.847 494 N CB -1.186 37.224 38.487 -0.128 0.000 1.030 494 N HN 0.539 nan 8.380 nan 0.000 0.422 495 Y N 0.606 120.915 120.300 0.015 0.000 2.384 495 Y HA -0.133 4.380 4.550 -0.062 0.000 0.289 495 Y C 1.911 177.799 175.900 -0.019 0.000 1.152 495 Y CA 1.017 59.123 58.100 0.009 0.000 1.258 495 Y CB -0.208 38.276 38.460 0.041 0.000 0.979 495 Y HN 0.211 nan 8.280 nan 0.000 0.549 496 T N -3.710 110.897 114.554 0.089 0.000 3.145 496 T HA 0.095 4.408 4.350 -0.062 0.000 0.255 496 T C 0.231 174.896 174.700 -0.058 0.000 1.039 496 T CA -0.179 61.931 62.100 0.017 0.000 0.928 496 T CB -0.346 68.526 68.868 0.007 0.000 1.029 496 T HN 0.312 nan 8.240 nan 0.000 0.554 497 N N 2.636 121.280 118.700 -0.094 0.000 2.725 497 N HA -0.185 4.518 4.740 -0.062 0.000 0.249 497 N C -0.040 175.327 175.510 -0.239 0.000 1.103 497 N CA 1.160 54.124 53.050 -0.142 0.000 0.707 497 N CB -1.527 36.915 38.487 -0.075 0.000 1.043 497 N HN 0.737 nan 8.380 nan 0.000 0.553 498 K N -1.826 118.327 120.400 -0.411 0.000 3.130 498 K HA -0.267 4.016 4.320 -0.062 0.000 0.282 498 K C 0.706 177.185 176.600 -0.201 0.000 1.145 498 K CA 1.241 57.207 56.287 -0.536 0.000 0.831 498 K CB -0.817 31.295 32.500 -0.646 0.000 1.226 498 K HN 0.371 nan 8.250 nan 0.000 0.478 499 Q N -0.026 119.696 119.800 -0.130 0.000 2.402 499 Q HA 0.143 4.446 4.340 -0.062 0.000 0.206 499 Q C 0.568 176.538 176.000 -0.050 0.000 0.919 499 Q CA 0.593 56.352 55.803 -0.073 0.000 0.923 499 Q CB 0.629 29.333 28.738 -0.057 0.000 1.048 499 Q HN 0.363 nan 8.270 nan 0.000 0.515 500 I N 2.821 123.364 120.570 -0.044 0.000 2.355 500 I HA 0.321 4.454 4.170 -0.062 0.000 0.288 500 I C -2.362 173.716 176.117 -0.065 0.000 0.999 500 I CA -2.701 58.570 61.300 -0.049 0.000 1.163 500 I CB 1.089 39.063 38.000 -0.043 0.000 1.316 500 I HN -0.241 nan 8.210 nan 0.000 0.454 501 P HA 0.297 nan 4.420 nan 0.000 0.268 501 P C -0.434 176.708 177.300 -0.263 0.000 1.205 501 P CA 0.021 63.017 63.100 -0.174 0.000 0.771 501 P CB 0.792 32.367 31.700 -0.209 0.000 0.858 502 I N 3.287 123.697 120.570 -0.267 0.000 2.404 502 I HA 0.310 4.442 4.170 -0.062 0.000 0.293 502 I C -0.132 175.778 176.117 -0.345 0.000 0.992 502 I CA -0.845 60.278 61.300 -0.296 0.000 1.149 502 I CB 1.291 39.141 38.000 -0.250 0.000 1.315 502 I HN 0.114 nan 8.210 nan 0.000 0.446 503 I N 5.863 126.219 120.570 -0.356 0.000 2.312 503 I HA 0.406 4.539 4.170 -0.062 0.000 0.290 503 I C 0.513 176.525 176.117 -0.175 0.000 1.008 503 I CA 0.012 61.138 61.300 -0.290 0.000 1.226 503 I CB 1.452 39.280 38.000 -0.286 0.000 1.371 503 I HN 0.553 nan 8.210 nan 0.000 0.468 504 A N 4.517 127.251 122.820 -0.144 0.000 2.327 504 A HA 0.819 5.102 4.320 -0.062 0.000 0.283 504 A C 0.072 177.639 177.584 -0.028 0.000 1.127 504 A CA -0.201 51.781 52.037 -0.092 0.000 0.810 504 A CB 0.814 19.756 19.000 -0.096 0.000 1.066 504 A HN 0.633 nan 8.150 nan 0.000 0.492 505 S N 0.548 116.246 115.700 -0.003 0.000 2.570 505 S HA 0.640 5.073 4.470 -0.062 0.000 0.286 505 S C -0.030 174.598 174.600 0.047 0.000 1.143 505 S CA 0.206 58.422 58.200 0.028 0.000 0.921 505 S CB 0.804 64.031 63.200 0.045 0.000 1.108 505 S HN 1.836 nan 8.310 nan 0.000 0.456 506 G N 1.764 110.596 108.800 0.053 0.000 3.418 506 G HA2 0.580 4.503 3.960 -0.062 0.000 0.179 506 G HA3 0.580 4.503 3.960 -0.062 0.000 0.179 506 G C 0.848 175.783 174.900 0.057 0.000 1.212 506 G CA 0.259 45.379 45.100 0.034 0.000 0.935 506 G HN 2.016 nan 8.290 nan 0.000 0.716 507 G N -0.148 108.688 108.800 0.060 0.000 2.203 507 G HA2 -0.248 3.675 3.960 -0.062 0.000 0.263 507 G HA3 -0.248 3.675 3.960 -0.062 0.000 0.263 507 G C 0.226 175.200 174.900 0.123 0.000 1.012 507 G CA 0.612 45.809 45.100 0.162 0.000 0.749 507 G HN 0.719 nan 8.290 nan 0.000 0.512 508 I N -0.065 120.457 120.570 -0.081 0.000 2.301 508 I HA 0.452 4.585 4.170 -0.062 0.000 0.292 508 I C 1.026 177.001 176.117 -0.237 0.000 1.046 508 I CA -0.575 60.705 61.300 -0.032 0.000 1.282 508 I CB 0.514 38.534 38.000 0.032 0.000 1.409 508 I HN 0.006 nan 8.210 nan 0.000 0.484 509 F N 2.489 122.472 119.950 0.056 0.000 2.577 509 F HA 0.107 4.597 4.527 -0.061 0.000 0.276 509 F C 1.359 177.150 175.800 -0.015 0.000 1.032 509 F CA -0.114 57.905 58.000 0.032 0.000 1.297 509 F CB 0.170 39.191 39.000 0.034 0.000 1.061 509 F HN 0.446 nan 8.300 nan 0.000 0.680 510 S N -0.565 115.245 115.700 0.183 0.000 2.689 510 S HA 0.589 5.022 4.470 -0.062 0.000 0.306 510 S C 1.157 175.795 174.600 0.063 0.000 1.104 510 S CA -0.167 58.084 58.200 0.085 0.000 0.973 510 S CB 1.193 64.445 63.200 0.086 0.000 1.121 510 S HN 0.214 nan 8.310 nan 0.000 0.523 511 G N 0.499 109.319 108.800 0.033 0.000 2.513 511 G HA2 -0.210 3.713 3.960 -0.062 0.000 0.219 511 G HA3 -0.210 3.713 3.960 -0.062 0.000 0.219 511 G C 1.171 176.128 174.900 0.096 0.000 1.160 511 G CA 1.165 46.308 45.100 0.072 0.000 0.767 511 G HN 0.672 nan 8.290 nan 0.000 0.571 512 L N 1.003 122.273 121.223 0.079 0.000 2.012 512 L HA -0.070 4.233 4.340 -0.062 0.000 0.210 512 L C 2.287 179.205 176.870 0.081 0.000 1.073 512 L CA 2.372 57.258 54.840 0.077 0.000 0.748 512 L CB -0.516 41.581 42.059 0.064 0.000 0.891 512 L HN 0.146 nan 8.230 nan 0.000 0.431 513 D N -0.161 120.298 120.400 0.098 0.000 2.123 513 D HA -0.202 4.401 4.640 -0.062 0.000 0.196 513 D C 2.178 178.537 176.300 0.098 0.000 0.992 513 D CA 1.579 55.643 54.000 0.106 0.000 0.833 513 D CB -0.308 40.581 40.800 0.148 0.000 0.954 513 D HN 0.515 nan 8.370 nan 0.000 0.455 514 A N 0.944 123.845 122.820 0.134 0.000 1.877 514 A HA -0.152 4.131 4.320 -0.062 0.000 0.216 514 A C 2.188 179.798 177.584 0.045 0.000 1.186 514 A CA 1.084 53.209 52.037 0.147 0.000 0.620 514 A CB -0.796 18.408 19.000 0.340 0.000 0.822 514 A HN 0.227 nan 8.150 nan 0.000 0.443 515 L N 0.294 121.545 121.223 0.047 0.000 2.083 515 L HA -0.166 4.137 4.340 -0.062 0.000 0.209 515 L C 2.182 179.047 176.870 -0.008 0.000 1.083 515 L CA 2.341 57.182 54.840 0.000 0.000 0.752 515 L CB -0.722 41.359 42.059 0.037 0.000 0.899 515 L HN 0.545 nan 8.230 nan 0.000 0.433 516 E N -0.671 119.541 120.200 0.019 0.000 2.058 516 E HA -0.236 4.077 4.350 -0.062 0.000 0.194 516 E C 2.024 178.614 176.600 -0.018 0.000 0.997 516 E CA 1.335 57.743 56.400 0.013 0.000 0.801 516 E CB -0.120 29.598 29.700 0.030 0.000 0.746 516 E HN 0.413 nan 8.360 nan 0.000 0.450 517 K N 0.542 120.927 120.400 -0.026 0.000 2.097 517 K HA -0.104 4.179 4.320 -0.062 0.000 0.206 517 K C 2.188 178.710 176.600 -0.130 0.000 1.049 517 K CA 0.894 57.142 56.287 -0.065 0.000 0.933 517 K CB -0.288 32.181 32.500 -0.053 0.000 0.717 517 K HN 0.223 nan 8.250 nan 0.000 0.442 518 I N 1.305 121.793 120.570 -0.136 0.000 2.202 518 I HA -0.228 3.905 4.170 -0.062 0.000 0.242 518 I C 2.093 178.093 176.117 -0.195 0.000 1.091 518 I CA 1.312 62.495 61.300 -0.194 0.000 1.368 518 I CB -0.206 37.672 38.000 -0.203 0.000 1.058 518 I HN 0.183 nan 8.210 nan 0.000 0.410 519 E N 0.713 120.839 120.200 -0.123 0.000 2.274 519 E HA -0.119 4.194 4.350 -0.062 0.000 0.194 519 E C 2.169 178.749 176.600 -0.032 0.000 0.996 519 E CA 0.895 57.261 56.400 -0.058 0.000 0.840 519 E CB -0.072 29.637 29.700 0.015 0.000 0.772 519 E HN 0.500 nan 8.360 nan 0.000 0.491 520 A N 0.160 122.936 122.820 -0.073 0.000 2.119 520 A HA 0.149 4.432 4.320 -0.062 0.000 0.216 520 A C 1.790 179.226 177.584 -0.245 0.000 1.152 520 A CA 1.201 53.218 52.037 -0.032 0.000 0.708 520 A CB 0.083 19.059 19.000 -0.040 0.000 0.805 520 A HN 0.357 nan 8.150 nan 0.000 0.460 521 G N -2.935 105.551 108.800 -0.523 0.000 2.370 521 G HA2 0.291 4.214 3.960 -0.062 0.000 0.174 521 G HA3 0.291 4.214 3.960 -0.062 0.000 0.174 521 G C 0.263 174.764 174.900 -0.665 0.000 1.002 521 G CA 0.022 44.451 45.100 -1.119 0.000 0.730 521 G HN 1.248 nan 8.290 nan 0.000 0.497 522 A N 0.494 123.073 122.820 -0.401 0.000 2.388 522 A HA 0.774 5.057 4.320 -0.062 0.000 0.257 522 A C 1.341 178.745 177.584 -0.300 0.000 1.095 522 A CA 0.987 52.835 52.037 -0.314 0.000 0.791 522 A CB 0.926 19.779 19.000 -0.245 0.000 1.029 522 A HN 0.644 nan 8.150 nan 0.000 0.489 523 S N -0.143 115.379 115.700 -0.298 0.000 2.470 523 S HA 0.235 4.668 4.470 -0.062 0.000 0.222 523 S C 0.392 174.781 174.600 -0.352 0.000 1.024 523 S CA 0.777 58.806 58.200 -0.285 0.000 0.931 523 S CB -0.051 62.998 63.200 -0.252 0.000 0.791 523 S HN 0.665 nan 8.310 nan 0.000 0.513 524 V N -0.242 119.432 119.914 -0.400 0.000 3.147 524 V HA 0.492 4.575 4.120 -0.062 0.000 0.306 524 V C -0.955 174.959 176.094 -0.301 0.000 1.209 524 V CA -1.240 60.778 62.300 -0.470 0.000 1.023 524 V CB 1.574 32.909 31.823 -0.814 0.000 1.059 524 V HN 0.140 nan 8.190 nan 0.000 0.435 525 C N 1.256 120.412 119.300 -0.240 0.000 2.561 525 C HA 0.726 5.149 4.460 -0.062 0.000 0.319 525 C C -0.284 174.740 174.990 0.058 0.000 1.198 525 C CA -0.565 58.407 59.018 -0.077 0.000 1.665 525 C CB 1.516 29.227 27.740 -0.048 0.000 2.258 525 C HN 0.947 nan 8.230 nan 0.000 0.493 526 Q N 1.598 121.423 119.800 0.042 0.000 2.342 526 Q HA 0.730 5.033 4.340 -0.062 0.000 0.267 526 Q C -1.284 174.700 176.000 -0.027 0.000 1.038 526 Q CA -0.380 55.399 55.803 -0.041 0.000 0.832 526 Q CB 1.966 30.683 28.738 -0.035 0.000 1.323 526 Q HN 0.591 nan 8.270 nan 0.000 0.448 527 L N 1.735 122.888 121.223 -0.117 0.000 2.334 527 L HA 0.463 4.766 4.340 -0.062 0.000 0.273 527 L C -0.432 176.338 176.870 -0.167 0.000 1.013 527 L CA -0.386 54.380 54.840 -0.123 0.000 0.816 527 L CB 1.199 43.205 42.059 -0.088 0.000 1.278 527 L HN 0.817 nan 8.230 nan 0.000 0.431 528 Y N 0.242 120.440 120.300 -0.169 0.000 3.280 528 Y HA -0.045 4.468 4.550 -0.063 0.000 0.195 528 Y C 2.243 178.166 175.900 0.040 0.000 0.916 528 Y CA 0.424 58.498 58.100 -0.043 0.000 1.655 528 Y CB 0.721 39.209 38.460 0.048 0.000 1.472 528 Y HN 0.564 nan 8.280 nan 0.000 0.384 529 S N -0.038 115.850 115.700 0.313 0.000 2.383 529 S HA -0.274 4.159 4.470 -0.062 0.000 0.229 529 S C 1.924 176.688 174.600 0.272 0.000 1.030 529 S CA 1.348 59.739 58.200 0.318 0.000 1.002 529 S CB -0.824 62.591 63.200 0.358 0.000 0.829 529 S HN 0.711 nan 8.310 nan 0.000 0.467 530 C N 1.636 120.850 119.300 -0.144 0.000 2.401 530 C HA -0.099 4.324 4.460 -0.062 0.000 0.276 530 C C 2.417 177.507 174.990 0.166 0.000 1.233 530 C CA 0.833 59.827 59.018 -0.041 0.000 1.753 530 C CB -1.582 25.999 27.740 -0.266 0.000 2.029 530 C HN 0.575 nan 8.230 nan 0.000 0.478 531 L N 0.089 121.365 121.223 0.089 0.000 2.083 531 L HA -0.117 4.186 4.340 -0.062 0.000 0.209 531 L C 2.595 179.545 176.870 0.133 0.000 1.083 531 L CA 1.320 56.219 54.840 0.098 0.000 0.752 531 L CB -0.470 41.581 42.059 -0.013 0.000 0.899 531 L HN 0.260 nan 8.230 nan 0.000 0.433 532 V N -0.829 119.170 119.914 0.141 0.000 2.295 532 V HA -0.280 3.803 4.120 -0.062 0.000 0.246 532 V C 2.019 178.003 176.094 -0.183 0.000 1.049 532 V CA 2.004 64.261 62.300 -0.072 0.000 1.024 532 V CB -0.504 31.174 31.823 -0.240 0.000 0.648 532 V HN 0.280 nan 8.190 nan 0.000 0.447 533 F N -0.176 119.914 119.950 0.232 0.000 2.446 533 F HA 0.113 4.603 4.527 -0.062 0.000 0.292 533 F C 2.085 177.978 175.800 0.155 0.000 1.096 533 F CA 0.625 58.745 58.000 0.200 0.000 1.438 533 F CB -0.144 39.010 39.000 0.256 0.000 1.107 533 F HN 0.167 nan 8.300 nan 0.000 0.546 534 N N -0.504 118.393 118.700 0.329 0.000 2.282 534 N HA 0.246 4.949 4.740 -0.062 0.000 0.185 534 N C 1.099 176.686 175.510 0.128 0.000 1.099 534 N CA 0.974 54.152 53.050 0.212 0.000 0.878 534 N CB 0.406 39.026 38.487 0.222 0.000 0.993 534 N HN 0.289 nan 8.380 nan 0.000 0.481 535 G N 1.502 110.355 108.800 0.089 0.000 2.593 535 G HA2 -0.290 3.633 3.960 -0.062 0.000 0.237 535 G HA3 -0.290 3.633 3.960 -0.062 0.000 0.237 535 G C 0.804 175.729 174.900 0.042 0.000 1.312 535 G CA 0.144 45.253 45.100 0.015 0.000 0.896 535 G HN -0.020 nan 8.290 nan 0.000 0.574 536 M N 0.978 120.608 119.600 0.050 0.000 2.267 536 M HA -0.049 4.394 4.480 -0.062 0.000 0.263 536 M C 2.432 178.909 176.300 0.295 0.000 1.063 536 M CA 2.580 57.954 55.300 0.123 0.000 1.090 536 M CB -1.306 31.321 32.600 0.045 0.000 1.392 536 M HN 0.766 nan 8.290 nan 0.000 0.422 537 K N -1.004 119.533 120.400 0.229 0.000 2.486 537 K HA 0.106 4.389 4.320 -0.062 0.000 0.194 537 K C 1.670 178.201 176.600 -0.116 0.000 1.033 537 K CA 0.745 57.023 56.287 -0.017 0.000 1.004 537 K CB -0.225 32.252 32.500 -0.038 0.000 0.798 537 K HN -0.009 nan 8.250 nan 0.000 0.495 538 S N 1.567 117.237 115.700 -0.050 0.000 2.374 538 S HA -0.213 4.220 4.470 -0.062 0.000 0.227 538 S C 2.152 176.585 174.600 -0.279 0.000 1.037 538 S CA 1.579 59.725 58.200 -0.091 0.000 1.024 538 S CB -0.294 62.919 63.200 0.023 0.000 0.861 538 S HN 0.622 nan 8.310 nan 0.000 0.456 539 A N 0.845 123.389 122.820 -0.460 0.000 1.874 539 A HA 0.044 4.327 4.320 -0.062 0.000 0.214 539 A C 2.341 179.632 177.584 -0.488 0.000 1.189 539 A CA 1.194 52.792 52.037 -0.731 0.000 0.615 539 A CB -0.902 17.284 19.000 -1.357 0.000 0.830 539 A HN 0.312 nan 8.150 nan 0.000 0.443 540 V N 0.485 120.163 119.914 -0.393 0.000 2.252 540 V HA -0.385 3.698 4.120 -0.062 0.000 0.249 540 V C 2.808 178.727 176.094 -0.292 0.000 1.056 540 V CA 2.596 64.699 62.300 -0.329 0.000 1.022 540 V CB -0.905 30.656 31.823 -0.437 0.000 0.641 540 V HN 0.814 nan 8.190 nan 0.000 0.445 541 Q N -0.569 119.062 119.800 -0.282 0.000 2.079 541 Q HA -0.193 4.110 4.340 -0.062 0.000 0.200 541 Q C 2.300 178.154 176.000 -0.245 0.000 0.974 541 Q CA 2.065 57.733 55.803 -0.224 0.000 0.840 541 Q CB -0.169 28.474 28.738 -0.159 0.000 0.898 541 Q HN 0.683 nan 8.270 nan 0.000 0.430 542 I N 0.361 120.731 120.570 -0.333 0.000 2.315 542 I HA -0.260 3.873 4.170 -0.062 0.000 0.248 542 I C 1.937 177.835 176.117 -0.365 0.000 1.117 542 I CA 1.100 62.148 61.300 -0.419 0.000 1.404 542 I CB 0.039 37.622 38.000 -0.694 0.000 1.071 542 I HN 0.204 nan 8.210 nan 0.000 0.419 543 K N 0.222 120.423 120.400 -0.332 0.000 2.026 543 K HA -0.187 4.096 4.320 -0.062 0.000 0.208 543 K C 2.224 178.794 176.600 -0.050 0.000 1.048 543 K CA 1.358 57.620 56.287 -0.040 0.000 0.929 543 K CB -0.171 32.318 32.500 -0.018 0.000 0.713 543 K HN 0.320 nan 8.250 nan 0.000 0.439 544 R N 1.089 121.491 120.500 -0.163 0.000 2.070 544 R HA -0.149 4.154 4.340 -0.062 0.000 0.233 544 R C 2.271 178.325 176.300 -0.410 0.000 1.137 544 R CA 1.660 57.591 56.100 -0.281 0.000 0.945 544 R CB -0.217 29.887 30.300 -0.327 0.000 0.845 544 R HN 0.308 nan 8.270 nan 0.000 0.430 545 E N 0.544 120.575 120.200 -0.281 0.000 2.058 545 E HA -0.232 4.081 4.350 -0.062 0.000 0.194 545 E C 1.968 178.552 176.600 -0.026 0.000 0.997 545 E CA 1.151 57.449 56.400 -0.170 0.000 0.801 545 E CB -0.161 29.482 29.700 -0.094 0.000 0.746 545 E HN 0.098 nan 8.360 nan 0.000 0.450 546 L N 1.766 123.009 121.223 0.033 0.000 2.046 546 L HA -0.178 4.125 4.340 -0.062 0.000 0.208 546 L C 1.619 178.563 176.870 0.124 0.000 1.077 546 L CA 1.720 56.632 54.840 0.120 0.000 0.747 546 L CB -0.535 41.662 42.059 0.230 0.000 0.896 546 L HN 0.016 nan 8.230 nan 0.000 0.432 547 N N -0.544 118.224 118.700 0.113 0.000 2.069 547 N HA -0.218 4.485 4.740 -0.062 0.000 0.191 547 N C 1.848 177.515 175.510 0.262 0.000 1.031 547 N CA 2.002 55.153 53.050 0.167 0.000 0.852 547 N CB -0.586 37.997 38.487 0.159 0.000 1.018 547 N HN 0.625 nan 8.380 nan 0.000 0.423 548 H N -0.509 118.600 119.070 0.065 0.000 2.353 548 H HA -0.072 4.448 4.556 -0.061 0.000 0.300 548 H C 1.840 177.251 175.328 0.139 0.000 1.090 548 H CA 0.623 56.718 56.048 0.079 0.000 1.327 548 H CB 0.044 29.832 29.762 0.044 0.000 1.383 548 H HN 0.053 nan 8.280 nan 0.000 0.508 549 L N 0.896 122.269 121.223 0.250 0.000 2.056 549 L HA -0.123 4.180 4.340 -0.062 0.000 0.207 549 L C 2.226 179.225 176.870 0.214 0.000 1.078 549 L CA 1.164 56.120 54.840 0.193 0.000 0.749 549 L CB -0.506 41.640 42.059 0.146 0.000 0.901 549 L HN 0.211 nan 8.230 nan 0.000 0.433 550 L N -1.986 119.367 121.223 0.218 0.000 2.042 550 L HA -0.289 4.014 4.340 -0.062 0.000 0.210 550 L C 2.474 179.509 176.870 0.274 0.000 1.076 550 L CA 1.640 56.635 54.840 0.257 0.000 0.749 550 L CB -0.712 41.446 42.059 0.165 0.000 0.893 550 L HN 0.344 nan 8.230 nan 0.000 0.432 551 Y N 0.623 120.979 120.300 0.094 0.000 2.200 551 Y HA -0.260 4.253 4.550 -0.062 0.000 0.290 551 Y C 2.693 178.607 175.900 0.022 0.000 1.137 551 Y CA 1.556 59.675 58.100 0.031 0.000 1.163 551 Y CB -0.115 38.341 38.460 -0.007 0.000 0.988 551 Y HN 0.155 nan 8.280 nan 0.000 0.518 552 Q N -0.359 119.513 119.800 0.120 0.000 2.170 552 Q HA -0.154 4.149 4.340 -0.062 0.000 0.203 552 Q C 1.784 177.750 176.000 -0.056 0.000 0.976 552 Q CA 1.141 56.953 55.803 0.015 0.000 0.858 552 Q CB -0.004 28.791 28.738 0.095 0.000 0.907 552 Q HN 0.330 nan 8.270 nan 0.000 0.433 553 R N -0.853 119.643 120.500 -0.008 0.000 2.310 553 R HA 0.088 4.391 4.340 -0.062 0.000 0.202 553 R C 0.983 177.131 176.300 -0.252 0.000 0.933 553 R CA 0.790 56.840 56.100 -0.083 0.000 1.054 553 R CB 0.414 30.745 30.300 0.052 0.000 0.985 553 R HN 0.400 nan 8.270 nan 0.000 0.489 554 G N 0.905 109.577 108.800 -0.213 0.000 2.143 554 G HA2 -0.311 3.612 3.960 -0.062 0.000 0.248 554 G HA3 -0.311 3.612 3.960 -0.062 0.000 0.248 554 G C -0.245 174.544 174.900 -0.185 0.000 0.991 554 G CA -0.061 44.893 45.100 -0.243 0.000 0.689 554 G HN 0.370 nan 8.290 nan 0.000 0.522 555 Y N -0.582 119.703 120.300 -0.025 0.000 2.377 555 Y HA 0.378 4.891 4.550 -0.061 0.000 0.330 555 Y C 1.570 177.493 175.900 0.038 0.000 1.108 555 Y CA -0.192 57.923 58.100 0.026 0.000 1.308 555 Y CB 0.625 39.105 38.460 0.032 0.000 1.216 555 Y HN 0.215 nan 8.280 nan 0.000 0.518 556 Y N 3.328 123.706 120.300 0.129 0.000 2.163 556 Y HA -0.171 4.342 4.550 -0.062 0.000 0.288 556 Y C 0.409 176.342 175.900 0.055 0.000 1.136 556 Y CA 1.497 59.614 58.100 0.029 0.000 1.147 556 Y CB 0.224 38.704 38.460 0.033 0.000 0.987 556 Y HN 0.791 nan 8.280 nan 0.000 0.509 557 N N -1.677 117.136 118.700 0.188 0.000 3.278 557 N HA 0.098 4.801 4.740 -0.062 0.000 0.307 557 N C 0.049 175.595 175.510 0.059 0.000 1.551 557 N CA -0.188 52.931 53.050 0.115 0.000 0.794 557 N CB 0.332 38.937 38.487 0.197 0.000 1.770 557 N HN 0.237 nan 8.380 nan 0.000 0.612 558 L N 0.135 121.362 121.223 0.007 0.000 2.044 558 L HA 0.136 4.439 4.340 -0.062 0.000 0.205 558 L C 1.760 178.554 176.870 -0.126 0.000 1.075 558 L CA 1.316 56.094 54.840 -0.104 0.000 0.747 558 L CB -0.307 41.692 42.059 -0.100 0.000 0.903 558 L HN 0.551 nan 8.230 nan 0.000 0.435 559 K N -0.147 120.226 120.400 -0.044 0.000 2.218 559 K HA -0.280 4.003 4.320 -0.062 0.000 0.205 559 K C 1.928 178.514 176.600 -0.024 0.000 1.046 559 K CA 1.775 58.040 56.287 -0.037 0.000 0.933 559 K CB -0.172 32.332 32.500 0.008 0.000 0.728 559 K HN 0.450 nan 8.250 nan 0.000 0.454 560 E N 0.532 120.746 120.200 0.023 0.000 2.153 560 E HA -0.172 4.141 4.350 -0.062 0.000 0.194 560 E C 1.704 178.321 176.600 0.028 0.000 0.988 560 E CA 0.974 57.431 56.400 0.095 0.000 0.811 560 E CB 0.047 29.900 29.700 0.255 0.000 0.746 560 E HN 0.371 nan 8.360 nan 0.000 0.466 561 A N 0.508 123.151 122.820 -0.296 0.000 2.072 561 A HA 0.096 4.379 4.320 -0.062 0.000 0.216 561 A C 0.997 178.456 177.584 -0.209 0.000 1.156 561 A CA -0.137 51.586 52.037 -0.523 0.000 0.701 561 A CB -0.176 18.183 19.000 -1.069 0.000 0.816 561 A HN 0.181 nan 8.150 nan 0.000 0.458 562 I N 0.770 121.239 120.570 -0.169 0.000 2.752 562 I HA 0.180 4.313 4.170 -0.062 0.000 0.286 562 I C 1.528 177.574 176.117 -0.117 0.000 1.180 562 I CA 1.194 62.393 61.300 -0.169 0.000 1.404 562 I CB -0.292 37.616 38.000 -0.154 0.000 1.389 562 I HN 0.450 nan 8.210 nan 0.000 0.549 563 G N 5.104 113.779 108.800 -0.209 0.000 2.159 563 G HA2 -0.352 3.571 3.960 -0.062 0.000 0.256 563 G HA3 -0.352 3.571 3.960 -0.062 0.000 0.256 563 G C 1.111 176.095 174.900 0.140 0.000 0.977 563 G CA 0.414 45.430 45.100 -0.141 0.000 0.652 563 G HN 0.687 nan 8.290 nan 0.000 0.531 564 R N 0.315 120.879 120.500 0.107 0.000 2.328 564 R HA 0.154 4.457 4.340 -0.062 0.000 0.207 564 R C 2.081 178.489 176.300 0.180 0.000 1.056 564 R CA 1.567 57.764 56.100 0.162 0.000 1.016 564 R CB -0.170 30.252 30.300 0.203 0.000 0.872 564 R HN 0.265 nan 8.270 nan 0.000 0.471 565 K N -0.898 119.628 120.400 0.210 0.000 2.426 565 K HA 0.023 4.306 4.320 -0.062 0.000 0.193 565 K C -0.472 176.194 176.600 0.110 0.000 1.028 565 K CA 0.468 56.834 56.287 0.133 0.000 1.047 565 K CB 0.199 32.735 32.500 0.060 0.000 0.821 565 K HN 0.247 nan 8.250 nan 0.000 0.513 566 H N -0.121 119.002 119.070 0.087 0.000 2.882 566 H HA 0.282 4.801 4.556 -0.062 0.000 0.258 566 H C -0.076 175.286 175.328 0.057 0.000 1.579 566 H CA 0.202 56.300 56.048 0.083 0.000 1.340 566 H CB -0.288 29.552 29.762 0.130 0.000 1.645 566 H HN 0.194 nan 8.280 nan 0.000 0.541 567 S N 0.000 115.763 115.700 0.104 0.000 2.498 567 S HA 0.000 4.433 4.470 -0.062 0.000 0.327 567 S CA 0.000 58.241 58.200 0.069 0.000 1.107 567 S CB 0.000 63.236 63.200 0.059 0.000 0.593 567 S HN 0.000 nan 8.310 nan 0.000 0.517