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 3mtf_1_B DATA FIRST_RESID 202 DATA SEQUENCE RTVARDITLL ECVGKGRYGE VWRGSWQGEN VAVKIFSSRD EKSWFRETEL DATA SEQUENCE YNTVMLRHEN ILGFIASDMT SRHSSTQLWL ITHYHEMGSL YDYLQLTTLD DATA SEQUENCE TVSCLRIVLS IASGLAHLHI EIFGTQGKPA IAHRDLKSKN ILVKKNGQCC DATA SEQUENCE IADLGLAVMH SQSTNQLDVG NNPRVGTKRY MAPEVLDETI QVDCFDSYKR DATA SEQUENCE VDIWAFGLVL WEVARRMVSN GIVEDYKPPF YDVVPNDPSF EDMRKVVCVD DATA SEQUENCE QQRPNIPNRW FSDPTLTSLA KLMKECWYQN PSARLTALRI KKTLTKID 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 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.303 176.300 0.005 0.000 0.893 202 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 202 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 203 T N -2.019 112.529 114.554 -0.010 0.000 2.849 203 T HA 0.505 4.855 4.350 0.001 0.000 0.272 203 T C 1.451 176.148 174.700 -0.004 0.000 1.046 203 T CA 0.751 62.851 62.100 -0.000 0.000 0.983 203 T CB 0.959 69.817 68.868 -0.016 0.000 1.721 203 T HN 0.506 nan 8.240 nan 0.000 0.594 204 V N 1.221 121.109 119.914 -0.042 0.000 2.626 204 V HA 0.046 4.167 4.120 0.001 0.000 0.252 204 V C 3.149 179.175 176.094 -0.113 0.000 1.067 204 V CA 1.858 64.088 62.300 -0.117 0.000 1.081 204 V CB -1.693 29.964 31.823 -0.277 0.000 0.686 204 V HN 0.950 nan 8.190 nan 0.000 0.468 205 A N 0.562 123.325 122.820 -0.095 0.000 1.968 205 A HA -0.114 4.206 4.320 0.001 0.000 0.217 205 A C 2.530 180.047 177.584 -0.112 0.000 1.169 205 A CA 1.734 53.694 52.037 -0.129 0.000 0.638 205 A CB -0.583 18.165 19.000 -0.420 0.000 0.812 205 A HN 0.505 nan 8.150 nan 0.000 0.446 206 R N 0.277 120.724 120.500 -0.089 0.000 2.237 206 R HA -0.073 4.267 4.340 0.001 0.000 0.219 206 R C 0.912 177.227 176.300 0.025 0.000 1.080 206 R CA 1.789 57.858 56.100 -0.051 0.000 0.995 206 R CB -1.222 29.052 30.300 -0.043 0.000 0.875 206 R HN 0.624 nan 8.270 nan 0.000 0.462 207 D N -1.135 119.321 120.400 0.093 0.000 2.424 207 D HA 0.325 4.965 4.640 0.001 0.000 0.220 207 D C -0.607 175.845 176.300 0.254 0.000 1.150 207 D CA -0.000 54.109 54.000 0.183 0.000 0.831 207 D CB 0.425 41.401 40.800 0.294 0.000 0.981 207 D HN 0.426 nan 8.370 nan 0.000 0.500 208 I N 0.484 121.168 120.570 0.189 0.000 2.466 208 I HA 0.253 4.424 4.170 0.001 0.000 0.289 208 I C -0.379 175.842 176.117 0.172 0.000 1.026 208 I CA -0.415 61.016 61.300 0.217 0.000 1.078 208 I CB 2.220 40.366 38.000 0.244 0.000 1.249 208 I HN -0.227 nan 8.210 nan 0.000 0.429 209 T N 6.827 121.450 114.554 0.116 0.000 2.797 209 T HA 0.521 4.871 4.350 0.001 0.000 0.279 209 T C -0.108 174.596 174.700 0.008 0.000 0.991 209 T CA -0.519 61.617 62.100 0.060 0.000 0.979 209 T CB 1.096 69.988 68.868 0.041 0.000 0.943 209 T HN 0.260 nan 8.240 nan 0.000 0.444 210 L N 4.078 125.252 121.223 -0.083 0.000 2.367 210 L HA 0.359 4.700 4.340 0.001 0.000 0.275 210 L C 0.872 177.754 176.870 0.021 0.000 1.129 210 L CA -0.282 54.453 54.840 -0.175 0.000 0.839 210 L CB 0.587 42.216 42.059 -0.716 0.000 1.133 210 L HN 0.617 nan 8.230 nan 0.000 0.453 211 L N 1.481 122.819 121.223 0.192 0.000 2.519 211 L HA 0.320 4.660 4.340 0.001 0.000 0.194 211 L C 0.367 177.418 176.870 0.301 0.000 1.072 211 L CA 0.325 55.281 54.840 0.194 0.000 0.845 211 L CB 0.478 42.583 42.059 0.076 0.000 1.138 211 L HN 0.598 nan 8.230 nan 0.000 0.487 212 E N -0.585 119.800 120.200 0.307 0.000 2.290 212 E HA 0.198 4.549 4.350 0.001 0.000 0.274 212 E C -1.714 174.770 176.600 -0.193 0.000 0.889 212 E CA -0.449 55.991 56.400 0.066 0.000 0.760 212 E CB 2.998 32.704 29.700 0.009 0.000 1.206 212 E HN 0.072 nan 8.360 nan 0.000 0.419 213 C N 4.360 123.186 119.300 -0.790 0.000 2.394 213 C HA 0.285 4.745 4.460 0.001 0.000 0.362 213 C C 1.579 176.259 174.990 -0.517 0.000 1.268 213 C CA -0.317 57.963 59.018 -1.231 0.000 1.828 213 C CB -0.848 25.898 27.740 -1.656 0.000 2.442 213 C HN 0.694 nan 8.230 nan 0.000 0.549 214 V N 4.347 124.067 119.914 -0.324 0.000 3.590 214 V HA 0.580 4.700 4.120 0.001 0.000 0.265 214 V C 0.869 176.909 176.094 -0.090 0.000 1.239 214 V CA 0.874 63.100 62.300 -0.123 0.000 1.117 214 V CB -0.779 31.048 31.823 0.008 0.000 0.818 214 V HN 1.207 nan 8.190 nan 0.000 0.451 215 G N -0.273 108.449 108.800 -0.129 0.000 2.466 215 G HA2 0.545 4.506 3.960 0.001 0.000 0.291 215 G HA3 0.545 4.506 3.960 0.001 0.000 0.291 215 G C -1.757 173.096 174.900 -0.078 0.000 1.460 215 G CA -0.632 44.440 45.100 -0.047 0.000 0.791 215 G HN 0.287 nan 8.290 nan 0.000 0.505 216 K N -0.016 120.331 120.400 -0.087 0.000 2.587 216 K HA 0.617 4.938 4.320 0.001 0.000 0.256 216 K C -0.230 176.206 176.600 -0.272 0.000 0.974 216 K CA -0.136 56.002 56.287 -0.248 0.000 0.855 216 K CB 1.463 33.855 32.500 -0.180 0.000 1.292 216 K HN 1.238 nan 8.250 nan 0.000 0.444 217 G N 1.939 110.359 108.800 -0.633 0.000 3.021 217 G HA2 0.271 4.232 3.960 0.001 0.000 0.290 217 G HA3 0.271 4.232 3.960 0.001 0.000 0.290 217 G C -0.137 174.547 174.900 -0.360 0.000 1.291 217 G CA -0.660 44.233 45.100 -0.345 0.000 0.834 217 G HN 0.558 nan 8.290 nan 0.000 0.564 218 R N -0.948 119.498 120.500 -0.091 0.000 2.148 218 R HA -0.050 4.291 4.340 0.001 0.000 0.227 218 R C 2.302 178.608 176.300 0.010 0.000 1.103 218 R CA 1.878 57.971 56.100 -0.012 0.000 0.983 218 R CB -0.505 29.839 30.300 0.074 0.000 0.874 218 R HN 0.678 nan 8.270 nan 0.000 0.451 219 Y N -0.842 119.484 120.300 0.044 0.000 2.224 219 Y HA 0.066 4.616 4.550 0.001 0.000 0.289 219 Y C 1.127 177.048 175.900 0.034 0.000 1.146 219 Y CA 0.548 58.676 58.100 0.047 0.000 1.182 219 Y CB -0.277 38.190 38.460 0.012 0.000 0.983 219 Y HN 0.089 nan 8.280 nan 0.000 0.524 220 G N -0.433 108.078 108.800 -0.482 0.000 2.291 220 G HA2 0.240 4.201 3.960 0.001 0.000 0.249 220 G HA3 0.240 4.201 3.960 0.001 0.000 0.249 220 G C -1.688 172.893 174.900 -0.533 0.000 1.340 220 G CA -0.512 44.397 45.100 -0.319 0.000 1.017 220 G HN 0.328 nan 8.290 nan 0.000 0.470 221 E N -1.577 118.531 120.200 -0.153 0.000 2.416 221 E HA 0.670 5.021 4.350 0.001 0.000 0.273 221 E C -1.319 175.344 176.600 0.105 0.000 0.935 221 E CA -0.986 55.383 56.400 -0.051 0.000 0.784 221 E CB 3.082 32.845 29.700 0.105 0.000 1.301 221 E HN 0.466 nan 8.360 nan 0.000 0.454 222 V N 0.941 120.890 119.914 0.057 0.000 2.789 222 V HA 0.496 4.616 4.120 0.001 0.000 0.311 222 V C -1.471 174.618 176.094 -0.009 0.000 1.073 222 V CA -0.813 61.547 62.300 0.100 0.000 0.921 222 V CB 1.320 33.205 31.823 0.103 0.000 1.009 222 V HN 0.624 nan 8.190 nan 0.000 0.426 223 W N 1.968 123.241 121.300 -0.046 0.000 2.915 223 W HA 0.628 5.289 4.660 0.001 0.000 0.337 223 W C -0.006 176.498 176.519 -0.026 0.000 1.102 223 W CA -0.742 56.571 57.345 -0.054 0.000 1.224 223 W CB 1.615 30.987 29.460 -0.147 0.000 1.416 223 W HN 0.417 nan 8.180 nan 0.000 0.503 224 R N 1.880 122.478 120.500 0.163 0.000 2.296 224 R HA 0.522 4.863 4.340 0.001 0.000 0.323 224 R C 0.312 176.601 176.300 -0.017 0.000 1.067 224 R CA 0.165 56.191 56.100 -0.124 0.000 0.946 224 R CB -0.040 30.020 30.300 -0.401 0.000 0.991 224 R HN 0.721 nan 8.270 nan 0.000 0.448 225 G N 1.146 109.909 108.800 -0.062 0.000 2.537 225 G HA2 0.331 4.292 3.960 0.001 0.000 0.323 225 G HA3 0.331 4.292 3.960 0.001 0.000 0.323 225 G C -1.341 173.548 174.900 -0.018 0.000 1.207 225 G CA -0.572 44.513 45.100 -0.025 0.000 0.976 225 G HN 0.528 nan 8.290 nan 0.000 0.487 226 S N -0.731 114.992 115.700 0.037 0.000 2.454 226 S HA 0.544 5.014 4.470 0.001 0.000 0.306 226 S C -1.737 172.979 174.600 0.193 0.000 1.100 226 S CA -0.633 57.614 58.200 0.078 0.000 1.087 226 S CB 1.005 64.228 63.200 0.040 0.000 1.019 226 S HN 0.631 nan 8.310 nan 0.000 0.480 227 W N 5.224 126.517 121.300 -0.011 0.000 2.466 227 W HA 0.400 5.060 4.660 0.000 0.000 0.303 227 W C -0.227 176.291 176.519 -0.003 0.000 0.999 227 W CA -0.996 56.350 57.345 0.002 0.000 1.437 227 W CB -0.544 28.918 29.460 0.002 0.000 1.274 227 W HN 0.941 nan 8.180 nan 0.000 0.417 228 Q N 4.071 123.851 119.800 -0.033 0.000 2.457 228 Q HA -0.222 4.118 4.340 0.001 0.000 0.283 228 Q C 1.339 177.262 176.000 -0.128 0.000 1.234 228 Q CA 1.613 57.321 55.803 -0.158 0.000 0.877 228 Q CB -1.395 27.123 28.738 -0.366 0.000 1.250 228 Q HN 1.222 nan 8.270 nan 0.000 0.481 229 G N -1.011 107.763 108.800 -0.044 0.000 2.195 229 G HA2 -0.306 3.655 3.960 0.001 0.000 0.246 229 G HA3 -0.306 3.655 3.960 0.001 0.000 0.246 229 G C -0.098 174.783 174.900 -0.031 0.000 0.984 229 G CA 0.357 45.436 45.100 -0.034 0.000 0.633 229 G HN 0.412 nan 8.290 nan 0.000 0.525 230 E N 0.991 121.172 120.200 -0.032 0.000 2.266 230 E HA 0.377 4.727 4.350 0.001 0.000 0.277 230 E C -0.222 176.414 176.600 0.061 0.000 1.018 230 E CA -0.903 55.498 56.400 0.003 0.000 0.840 230 E CB 0.562 30.253 29.700 -0.015 0.000 1.082 230 E HN 0.202 nan 8.360 nan 0.000 0.395 231 N N 1.665 120.379 118.700 0.024 0.000 2.483 231 N HA 0.086 4.827 4.740 0.001 0.000 0.264 231 N C -0.518 175.038 175.510 0.076 0.000 1.197 231 N CA 0.096 53.125 53.050 -0.036 0.000 0.927 231 N CB 0.910 39.330 38.487 -0.113 0.000 1.065 231 N HN 0.269 nan 8.380 nan 0.000 0.461 232 V N -1.396 118.548 119.914 0.049 0.000 3.102 232 V HA 0.927 5.048 4.120 0.001 0.000 0.312 232 V C -0.321 175.830 176.094 0.096 0.000 1.135 232 V CA -1.342 61.026 62.300 0.113 0.000 1.022 232 V CB 1.572 33.446 31.823 0.084 0.000 1.056 232 V HN 0.605 nan 8.190 nan 0.000 0.436 233 A N 1.686 124.610 122.820 0.173 0.000 2.305 233 A HA 0.864 5.185 4.320 0.001 0.000 0.322 233 A C -0.584 177.029 177.584 0.048 0.000 1.187 233 A CA -0.638 51.523 52.037 0.206 0.000 0.825 233 A CB 1.277 20.424 19.000 0.245 0.000 1.164 233 A HN 1.436 nan 8.150 nan 0.000 0.498 234 V N 2.890 122.813 119.914 0.015 0.000 2.443 234 V HA 0.365 4.485 4.120 0.001 0.000 0.293 234 V C -0.042 176.001 176.094 -0.085 0.000 1.021 234 V CA -0.684 61.535 62.300 -0.135 0.000 0.848 234 V CB 1.543 33.107 31.823 -0.431 0.000 0.998 234 V HN 0.938 nan 8.190 nan 0.000 0.424 235 K N 5.522 125.892 120.400 -0.050 0.000 2.211 235 K HA 0.636 4.956 4.320 0.001 0.000 0.275 235 K C -0.959 175.596 176.600 -0.076 0.000 1.024 235 K CA -0.505 55.745 56.287 -0.063 0.000 0.887 235 K CB 0.933 33.367 32.500 -0.111 0.000 1.084 235 K HN 0.666 nan 8.250 nan 0.000 0.463 236 I N 5.716 126.230 120.570 -0.093 0.000 2.339 236 I HA 0.246 4.416 4.170 0.001 0.000 0.290 236 I C -0.413 175.777 176.117 0.122 0.000 0.994 236 I CA -0.823 60.508 61.300 0.052 0.000 1.191 236 I CB 0.711 38.709 38.000 -0.004 0.000 1.343 236 I HN 0.483 nan 8.210 nan 0.000 0.458 237 F N 3.568 123.630 119.950 0.186 0.000 2.375 237 F HA 0.245 4.773 4.527 0.001 0.000 0.333 237 F C 1.335 177.206 175.800 0.119 0.000 1.104 237 F CA -0.442 57.669 58.000 0.186 0.000 1.149 237 F CB 1.234 40.373 39.000 0.232 0.000 1.190 237 F HN 0.512 nan 8.300 nan 0.000 0.533 238 S N 0.334 116.185 115.700 0.252 0.000 2.608 238 S HA 0.084 4.555 4.470 0.001 0.000 0.261 238 S C 1.150 175.850 174.600 0.166 0.000 1.314 238 S CA -0.226 58.071 58.200 0.161 0.000 0.992 238 S CB 1.207 64.467 63.200 0.099 0.000 0.935 238 S HN 0.743 nan 8.310 nan 0.000 0.564 239 S N 1.087 116.849 115.700 0.104 0.000 2.399 239 S HA -0.119 4.352 4.470 0.001 0.000 0.231 239 S C 1.855 176.505 174.600 0.084 0.000 1.022 239 S CA 0.587 58.832 58.200 0.076 0.000 0.983 239 S CB -0.567 62.661 63.200 0.048 0.000 0.803 239 S HN 0.625 nan 8.310 nan 0.000 0.480 240 R N 0.960 121.515 120.500 0.092 0.000 2.285 240 R HA 0.118 4.459 4.340 0.001 0.000 0.213 240 R C 0.758 177.132 176.300 0.123 0.000 1.068 240 R CA 1.232 57.386 56.100 0.090 0.000 1.004 240 R CB -1.155 29.194 30.300 0.081 0.000 0.873 240 R HN 0.769 nan 8.270 nan 0.000 0.467 241 D N -1.080 119.425 120.400 0.176 0.000 2.895 241 D HA 0.190 4.831 4.640 0.001 0.000 0.350 241 D C 1.206 177.667 176.300 0.268 0.000 1.389 241 D CA 0.642 54.782 54.000 0.233 0.000 0.812 241 D CB 0.319 41.304 40.800 0.309 0.000 1.164 241 D HN 0.332 nan 8.370 nan 0.000 0.455 242 E N 0.648 120.953 120.200 0.175 0.000 2.268 242 E HA -0.171 4.179 4.350 0.001 0.000 0.195 242 E C 1.712 178.431 176.600 0.200 0.000 0.995 242 E CA 0.929 57.416 56.400 0.145 0.000 0.836 242 E CB -0.491 29.251 29.700 0.070 0.000 0.763 242 E HN 0.049 nan 8.360 nan 0.000 0.491 243 K N 0.524 121.018 120.400 0.156 0.000 2.211 243 K HA 0.025 4.346 4.320 0.001 0.000 0.203 243 K C 2.333 179.045 176.600 0.188 0.000 1.050 243 K CA 1.232 57.605 56.287 0.143 0.000 0.945 243 K CB -0.332 32.209 32.500 0.068 0.000 0.732 243 K HN 0.361 nan 8.250 nan 0.000 0.451 244 S N 0.311 116.134 115.700 0.204 0.000 2.387 244 S HA -0.122 4.349 4.470 0.001 0.000 0.226 244 S C 1.566 176.220 174.600 0.090 0.000 1.026 244 S CA 0.706 59.039 58.200 0.223 0.000 0.972 244 S CB -0.284 63.158 63.200 0.403 0.000 0.814 244 S HN 0.519 nan 8.310 nan 0.000 0.477 245 W N 1.568 122.593 121.300 -0.460 0.000 2.338 245 W HA -0.161 4.500 4.660 0.001 0.000 0.304 245 W C 1.781 178.161 176.519 -0.232 0.000 1.212 245 W CA 1.137 57.952 57.345 -0.884 0.000 1.264 245 W CB -0.519 28.276 29.460 -1.109 0.000 1.142 245 W HN 0.289 nan 8.180 nan 0.000 0.512 246 F N 1.255 121.136 119.950 -0.114 0.000 2.186 246 F HA -0.102 4.426 4.527 0.001 0.000 0.299 246 F C 2.547 178.179 175.800 -0.279 0.000 1.090 246 F CA 2.167 60.030 58.000 -0.228 0.000 1.307 246 F CB -0.535 38.496 39.000 0.051 0.000 1.019 246 F HN -0.216 nan 8.300 nan 0.000 0.489 247 R N 0.986 121.512 120.500 0.043 0.000 2.066 247 R HA -0.108 4.233 4.340 0.001 0.000 0.232 247 R C 2.122 178.305 176.300 -0.194 0.000 1.131 247 R CA 2.004 58.079 56.100 -0.043 0.000 0.955 247 R CB -0.671 29.642 30.300 0.022 0.000 0.851 247 R HN 0.369 nan 8.270 nan 0.000 0.432 248 E N -0.914 119.186 120.200 -0.166 0.000 2.077 248 E HA -0.151 4.200 4.350 0.001 0.000 0.193 248 E C 1.763 178.222 176.600 -0.235 0.000 0.989 248 E CA 1.816 58.132 56.400 -0.141 0.000 0.800 248 E CB -0.084 29.685 29.700 0.115 0.000 0.746 248 E HN 0.415 nan 8.360 nan 0.000 0.452 249 T N 1.142 115.429 114.554 -0.445 0.000 2.708 249 T HA -0.214 4.136 4.350 0.001 0.000 0.266 249 T C 1.848 176.235 174.700 -0.522 0.000 1.037 249 T CA 1.530 63.296 62.100 -0.555 0.000 1.146 249 T CB -0.268 68.017 68.868 -0.970 0.000 0.865 249 T HN 0.295 nan 8.240 nan 0.000 0.435 250 E N 0.395 120.253 120.200 -0.570 0.000 2.070 250 E HA -0.176 4.175 4.350 0.001 0.000 0.197 250 E C 2.080 178.479 176.600 -0.334 0.000 1.004 250 E CA 1.072 57.196 56.400 -0.459 0.000 0.805 250 E CB -0.172 29.281 29.700 -0.412 0.000 0.744 250 E HN 0.289 nan 8.360 nan 0.000 0.451 251 L N -0.384 120.638 121.223 -0.336 0.000 2.044 251 L HA -0.119 4.222 4.340 0.001 0.000 0.205 251 L C 2.054 178.725 176.870 -0.332 0.000 1.075 251 L CA 1.295 55.941 54.840 -0.324 0.000 0.747 251 L CB -0.380 41.449 42.059 -0.382 0.000 0.903 251 L HN 0.225 nan 8.230 nan 0.000 0.435 252 Y N -1.092 118.925 120.300 -0.472 0.000 2.571 252 Y HA -0.087 4.463 4.550 0.001 0.000 0.294 252 Y C 2.162 177.710 175.900 -0.587 0.000 1.141 252 Y CA 0.911 58.627 58.100 -0.641 0.000 1.308 252 Y CB -0.498 37.165 38.460 -1.329 0.000 1.002 252 Y HN 0.294 nan 8.280 nan 0.000 0.551 253 N N -1.696 116.801 118.700 -0.338 0.000 2.415 253 N HA -0.063 4.677 4.740 0.001 0.000 0.174 253 N C 1.580 176.999 175.510 -0.151 0.000 1.048 253 N CA 1.241 54.154 53.050 -0.229 0.000 0.895 253 N CB 0.202 38.550 38.487 -0.231 0.000 1.036 253 N HN 0.259 nan 8.380 nan 0.000 0.449 254 T N -3.076 111.382 114.554 -0.160 0.000 2.990 254 T HA 0.253 4.603 4.350 0.001 0.000 0.250 254 T C 0.441 175.084 174.700 -0.095 0.000 1.041 254 T CA -0.149 61.881 62.100 -0.118 0.000 1.010 254 T CB 0.039 68.832 68.868 -0.125 0.000 1.003 254 T HN -0.246 nan 8.240 nan 0.000 0.499 255 V N 2.633 122.484 119.914 -0.105 0.000 2.547 255 V HA 0.540 4.661 4.120 0.001 0.000 0.299 255 V C 0.185 176.261 176.094 -0.030 0.000 1.040 255 V CA -1.176 61.079 62.300 -0.074 0.000 0.913 255 V CB 1.443 33.209 31.823 -0.095 0.000 0.992 255 V HN 0.395 nan 8.190 nan 0.000 0.449 256 M N 5.571 125.171 119.600 -0.000 0.000 3.442 256 M HA 0.302 4.783 4.480 0.001 0.000 0.232 256 M C -0.847 175.507 176.300 0.091 0.000 1.508 256 M CA -0.178 55.149 55.300 0.046 0.000 1.647 256 M CB -0.944 31.683 32.600 0.046 0.000 1.126 256 M HN 0.491 nan 8.290 nan 0.000 0.557 257 L N 4.409 125.698 121.223 0.110 0.000 2.353 257 L HA 0.510 4.851 4.340 0.001 0.000 0.269 257 L C -0.676 176.339 176.870 0.242 0.000 1.085 257 L CA 0.204 55.143 54.840 0.166 0.000 0.938 257 L CB -0.107 41.996 42.059 0.074 0.000 1.312 257 L HN 0.702 nan 8.230 nan 0.000 0.429 258 R N 3.414 124.051 120.500 0.228 0.000 2.514 258 R HA 0.490 4.830 4.340 0.001 0.000 0.296 258 R C -1.707 174.686 176.300 0.155 0.000 1.012 258 R CA -0.587 55.629 56.100 0.193 0.000 0.897 258 R CB 0.915 31.307 30.300 0.153 0.000 1.184 258 R HN 0.662 nan 8.270 nan 0.000 0.440 259 H N 2.607 121.664 119.070 -0.022 0.000 3.121 259 H HA 0.022 4.579 4.556 0.001 0.000 0.337 259 H C -0.460 174.830 175.328 -0.062 0.000 1.198 259 H CA -0.331 55.618 56.048 -0.166 0.000 1.274 259 H CB 2.217 31.682 29.762 -0.494 0.000 1.954 259 H HN 0.853 nan 8.280 nan 0.000 0.531 260 E N 2.293 122.161 120.200 -0.553 0.000 2.187 260 E HA -0.197 4.154 4.350 0.001 0.000 0.199 260 E C 0.027 176.561 176.600 -0.110 0.000 1.004 260 E CA 1.572 57.798 56.400 -0.290 0.000 0.813 260 E CB 0.170 29.660 29.700 -0.351 0.000 0.736 260 E HN 0.517 nan 8.360 nan 0.000 0.468 261 N N -0.616 118.093 118.700 0.014 0.000 2.275 261 N HA 0.243 4.984 4.740 0.001 0.000 0.236 261 N C -0.807 174.806 175.510 0.172 0.000 1.154 261 N CA -0.199 52.924 53.050 0.121 0.000 0.866 261 N CB 0.999 39.588 38.487 0.171 0.000 1.093 261 N HN -0.023 nan 8.380 nan 0.000 0.515 262 I N 0.947 121.634 120.570 0.195 0.000 2.509 262 I HA 0.205 4.376 4.170 0.001 0.000 0.293 262 I C -0.552 175.704 176.117 0.232 0.000 1.020 262 I CA -1.267 60.155 61.300 0.203 0.000 1.088 262 I CB 1.972 40.107 38.000 0.225 0.000 1.267 262 I HN -0.061 nan 8.210 nan 0.000 0.430 263 L N 5.746 127.120 121.223 0.252 0.000 2.700 263 L HA 0.116 4.457 4.340 0.001 0.000 0.276 263 L C 0.823 177.855 176.870 0.271 0.000 1.200 263 L CA 0.419 55.425 54.840 0.278 0.000 0.951 263 L CB -0.225 41.999 42.059 0.275 0.000 1.226 263 L HN 0.713 nan 8.230 nan 0.000 0.489 264 G N 5.620 114.571 108.800 0.251 0.000 2.307 264 G HA2 0.039 4.000 3.960 0.001 0.000 0.271 264 G HA3 0.039 4.000 3.960 0.001 0.000 0.271 264 G C -0.357 174.382 174.900 -0.267 0.000 1.191 264 G CA -0.463 44.690 45.100 0.088 0.000 1.024 264 G HN 0.655 nan 8.290 nan 0.000 0.441 265 F N 3.306 122.925 119.950 -0.552 0.000 2.484 265 F HA 0.389 4.917 4.527 0.001 0.000 0.360 265 F C 1.039 176.539 175.800 -0.500 0.000 1.101 265 F CA -0.454 57.086 58.000 -0.767 0.000 1.251 265 F CB 0.724 38.956 39.000 -1.280 0.000 1.132 265 F HN 0.340 nan 8.300 nan 0.000 0.570 266 I N 3.392 123.302 120.570 -1.099 0.000 3.345 266 I HA 0.384 4.555 4.170 0.001 0.000 0.258 266 I C 0.440 175.912 176.117 -1.074 0.000 1.134 266 I CA 0.277 61.066 61.300 -0.852 0.000 1.457 266 I CB 0.112 37.700 38.000 -0.687 0.000 1.425 266 I HN 0.657 nan 8.210 nan 0.000 0.461 267 A N -0.254 121.738 122.820 -1.380 0.000 2.586 267 A HA 0.672 4.992 4.320 0.001 0.000 0.290 267 A C -1.166 176.100 177.584 -0.530 0.000 1.086 267 A CA -0.320 51.220 52.037 -0.828 0.000 0.665 267 A CB 1.590 20.332 19.000 -0.431 0.000 1.279 267 A HN 0.003 nan 8.150 nan 0.000 0.423 268 S N 0.182 115.890 115.700 0.012 0.000 2.526 268 S HA 0.738 5.209 4.470 0.001 0.000 0.293 268 S C -1.592 173.175 174.600 0.279 0.000 1.092 268 S CA -0.431 57.907 58.200 0.229 0.000 0.980 268 S CB 1.550 64.879 63.200 0.214 0.000 1.048 268 S HN 0.711 nan 8.310 nan 0.000 0.483 269 D N 2.194 122.846 120.400 0.419 0.000 2.602 269 D HA 0.400 5.040 4.640 0.001 0.000 0.236 269 D C -1.205 175.168 176.300 0.121 0.000 1.209 269 D CA -0.376 53.755 54.000 0.219 0.000 0.831 269 D CB 2.103 42.931 40.800 0.047 0.000 1.478 269 D HN 0.562 nan 8.370 nan 0.000 0.438 270 M N 1.209 120.765 119.600 -0.074 0.000 2.311 270 M HA 0.356 4.836 4.480 0.001 0.000 0.325 270 M C -0.195 175.894 176.300 -0.352 0.000 1.061 270 M CA -0.446 54.709 55.300 -0.241 0.000 0.957 270 M CB 2.246 34.736 32.600 -0.183 0.000 1.646 270 M HN 0.205 nan 8.290 nan 0.000 0.434 271 T N 0.469 114.726 114.554 -0.494 0.000 2.841 271 T HA 0.480 4.831 4.350 0.001 0.000 0.296 271 T C -1.423 173.060 174.700 -0.363 0.000 1.166 271 T CA -0.464 61.324 62.100 -0.520 0.000 1.007 271 T CB 2.191 70.514 68.868 -0.908 0.000 1.253 271 T HN 0.640 nan 8.240 nan 0.000 0.511 272 S N 0.872 116.400 115.700 -0.287 0.000 2.475 272 S HA 0.815 5.285 4.470 0.001 0.000 0.298 272 S C -0.977 173.520 174.600 -0.173 0.000 1.119 272 S CA -0.627 57.464 58.200 -0.183 0.000 1.085 272 S CB 0.678 63.792 63.200 -0.144 0.000 1.028 272 S HN 0.724 nan 8.310 nan 0.000 0.489 273 R N 2.657 123.082 120.500 -0.126 0.000 2.572 273 R HA 0.308 4.649 4.340 0.001 0.000 0.273 273 R C -1.026 175.213 176.300 -0.103 0.000 1.168 273 R CA -0.182 55.812 56.100 -0.177 0.000 1.021 273 R CB -0.186 30.046 30.300 -0.113 0.000 1.249 273 R HN 0.907 nan 8.270 nan 0.000 0.423 274 H N 2.726 121.789 119.070 -0.011 0.000 2.713 274 H HA -0.168 4.389 4.556 0.001 0.000 0.311 274 H C -0.389 174.932 175.328 -0.011 0.000 1.175 274 H CA 1.127 57.172 56.048 -0.005 0.000 1.143 274 H CB -1.544 28.222 29.762 0.007 0.000 1.434 274 H HN 0.786 nan 8.280 nan 0.000 0.418 275 S N -1.765 113.953 115.700 0.031 0.000 3.521 275 S HA -0.183 4.287 4.470 0.001 0.000 0.328 275 S C 0.497 175.103 174.600 0.009 0.000 1.165 275 S CA 1.220 59.426 58.200 0.010 0.000 0.941 275 S CB -0.563 62.650 63.200 0.021 0.000 0.951 275 S HN 0.673 nan 8.310 nan 0.000 0.539 276 S N 0.107 115.815 115.700 0.012 0.000 2.599 276 S HA 0.621 5.092 4.470 0.001 0.000 0.294 276 S C 0.128 174.711 174.600 -0.029 0.000 1.094 276 S CA -0.748 57.453 58.200 0.003 0.000 0.931 276 S CB 1.947 65.166 63.200 0.033 0.000 1.093 276 S HN 0.242 nan 8.310 nan 0.000 0.488 277 T N 2.806 117.333 114.554 -0.045 0.000 2.869 277 T HA 0.361 4.711 4.350 0.001 0.000 0.295 277 T C -0.435 174.225 174.700 -0.067 0.000 0.987 277 T CA -0.318 61.729 62.100 -0.087 0.000 1.109 277 T CB 0.446 69.250 68.868 -0.107 0.000 0.932 277 T HN 0.435 nan 8.240 nan 0.000 0.518 278 Q N 2.043 121.785 119.800 -0.096 0.000 2.333 278 Q HA 0.469 4.810 4.340 0.001 0.000 0.267 278 Q C -0.882 175.071 176.000 -0.078 0.000 1.012 278 Q CA -0.701 55.109 55.803 0.012 0.000 0.824 278 Q CB 2.165 31.028 28.738 0.208 0.000 1.290 278 Q HN 0.529 nan 8.270 nan 0.000 0.449 279 L N 2.452 123.646 121.223 -0.049 0.000 2.260 279 L HA 0.374 4.715 4.340 0.001 0.000 0.289 279 L C -0.990 176.106 176.870 0.377 0.000 1.057 279 L CA -0.478 54.157 54.840 -0.341 0.000 0.811 279 L CB 0.346 41.812 42.059 -0.988 0.000 1.184 279 L HN 0.437 nan 8.230 nan 0.000 0.429 280 W N 4.662 126.045 121.300 0.137 0.000 2.573 280 W HA 0.531 5.192 4.660 0.001 0.000 0.326 280 W C -0.606 176.255 176.519 0.571 0.000 1.049 280 W CA -0.930 56.621 57.345 0.342 0.000 1.220 280 W CB 1.526 31.070 29.460 0.140 0.000 1.373 280 W HN 0.121 nan 8.180 nan 0.000 0.507 281 L N 4.946 126.611 121.223 0.737 0.000 2.341 281 L HA 0.678 5.018 4.340 0.001 0.000 0.278 281 L C -1.092 175.883 176.870 0.175 0.000 1.005 281 L CA -0.689 54.441 54.840 0.484 0.000 0.818 281 L CB 0.942 43.382 42.059 0.635 0.000 1.259 281 L HN 0.299 nan 8.230 nan 0.000 0.418 282 I N 4.487 125.021 120.570 -0.060 0.000 2.406 282 I HA 0.645 4.816 4.170 0.001 0.000 0.290 282 I C 0.194 176.098 176.117 -0.355 0.000 0.999 282 I CA -0.072 61.112 61.300 -0.193 0.000 1.124 282 I CB 1.994 39.830 38.000 -0.274 0.000 1.289 282 I HN 0.781 nan 8.210 nan 0.000 0.441 283 T N 0.260 114.685 114.554 -0.215 0.000 2.831 283 T HA 0.510 4.861 4.350 0.001 0.000 0.287 283 T C -0.233 174.381 174.700 -0.143 0.000 1.070 283 T CA -0.881 61.073 62.100 -0.243 0.000 1.010 283 T CB 0.731 69.551 68.868 -0.080 0.000 1.264 283 T HN 0.476 nan 8.240 nan 0.000 0.532 284 H N -0.542 118.498 119.070 -0.050 0.000 2.871 284 H HA 0.276 4.833 4.556 0.001 0.000 0.355 284 H C -1.026 174.236 175.328 -0.110 0.000 1.092 284 H CA 0.009 56.009 56.048 -0.080 0.000 1.420 284 H CB 0.293 29.975 29.762 -0.134 0.000 1.400 284 H HN 0.550 nan 8.280 nan 0.000 0.604 285 Y N 3.240 123.476 120.300 -0.107 0.000 2.326 285 Y HA 0.156 4.706 4.550 0.001 0.000 0.337 285 Y C -0.566 175.141 175.900 -0.322 0.000 1.023 285 Y CA -0.706 57.317 58.100 -0.128 0.000 1.143 285 Y CB 0.490 38.932 38.460 -0.029 0.000 1.183 285 Y HN 0.638 nan 8.280 nan 0.000 0.485 286 H N 6.752 125.544 119.070 -0.464 0.000 2.638 286 H HA 0.111 4.668 4.556 0.001 0.000 0.303 286 H C 0.682 175.675 175.328 -0.558 0.000 1.034 286 H CA -0.106 55.731 56.048 -0.352 0.000 1.225 286 H CB 1.189 30.828 29.762 -0.205 0.000 1.394 286 H HN 0.895 nan 8.280 nan 0.000 0.477 287 E N 2.318 122.366 120.200 -0.254 0.000 2.265 287 E HA -0.130 4.220 4.350 0.001 0.000 0.196 287 E C 0.851 177.419 176.600 -0.054 0.000 0.996 287 E CA 0.784 57.118 56.400 -0.110 0.000 0.832 287 E CB 0.157 29.940 29.700 0.138 0.000 0.756 287 E HN 0.347 nan 8.360 nan 0.000 0.491 288 M N 0.871 120.444 119.600 -0.045 0.000 2.619 288 M HA 0.155 4.635 4.480 0.001 0.000 0.251 288 M C 1.291 177.587 176.300 -0.008 0.000 1.106 288 M CA 1.117 56.414 55.300 -0.004 0.000 1.086 288 M CB -0.812 31.755 32.600 -0.055 0.000 1.465 288 M HN 0.317 nan 8.290 nan 0.000 0.506 289 G N 0.835 109.593 108.800 -0.070 0.000 2.632 289 G HA2 -0.209 3.752 3.960 0.001 0.000 0.224 289 G HA3 -0.209 3.752 3.960 0.001 0.000 0.224 289 G C -0.092 174.785 174.900 -0.039 0.000 1.341 289 G CA -0.059 45.011 45.100 -0.050 0.000 0.880 289 G HN 0.633 nan 8.290 nan 0.000 0.566 290 S N -0.697 115.004 115.700 0.003 0.000 2.603 290 S HA 0.488 4.958 4.470 0.001 0.000 0.268 290 S C 1.577 176.196 174.600 0.031 0.000 1.317 290 S CA 0.372 58.578 58.200 0.011 0.000 1.012 290 S CB 1.593 64.821 63.200 0.047 0.000 0.926 290 S HN 1.959 nan 8.310 nan 0.000 0.539 291 L N 1.551 122.780 121.223 0.011 0.000 2.081 291 L HA -0.084 4.256 4.340 0.001 0.000 0.212 291 L C 2.119 179.022 176.870 0.055 0.000 1.080 291 L CA 2.024 56.883 54.840 0.032 0.000 0.754 291 L CB -1.393 40.672 42.059 0.010 0.000 0.893 291 L HN 0.914 nan 8.230 nan 0.000 0.433 292 Y N 0.301 120.558 120.300 -0.072 0.000 2.128 292 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 292 Y C 2.228 177.985 175.900 -0.238 0.000 1.154 292 Y CA 2.180 60.175 58.100 -0.175 0.000 1.149 292 Y CB -0.289 38.111 38.460 -0.099 0.000 0.976 292 Y HN 0.336 nan 8.280 nan 0.000 0.505 293 D N -0.774 119.608 120.400 -0.030 0.000 2.084 293 D HA -0.235 4.406 4.640 0.001 0.000 0.194 293 D C 1.962 178.178 176.300 -0.140 0.000 0.990 293 D CA 1.687 55.620 54.000 -0.113 0.000 0.826 293 D CB -1.038 39.779 40.800 0.027 0.000 0.971 293 D HN 0.453 nan 8.370 nan 0.000 0.453 294 Y N 1.499 121.700 120.300 -0.165 0.000 2.151 294 Y HA -0.168 4.383 4.550 0.001 0.000 0.284 294 Y C 2.183 177.976 175.900 -0.178 0.000 1.166 294 Y CA 1.262 59.277 58.100 -0.141 0.000 1.163 294 Y CB -0.402 37.994 38.460 -0.106 0.000 0.974 294 Y HN -0.065 nan 8.280 nan 0.000 0.511 295 L N -0.151 120.968 121.223 -0.173 0.000 2.456 295 L HA -0.187 4.154 4.340 0.001 0.000 0.224 295 L C 1.855 178.541 176.870 -0.307 0.000 1.148 295 L CA 1.069 55.767 54.840 -0.238 0.000 0.825 295 L CB -0.362 41.589 42.059 -0.181 0.000 0.937 295 L HN 0.396 nan 8.230 nan 0.000 0.450 296 Q N -0.836 118.731 119.800 -0.388 0.000 2.392 296 Q HA 0.050 4.390 4.340 0.001 0.000 0.219 296 Q C 2.045 177.905 176.000 -0.234 0.000 0.895 296 Q CA 0.315 55.941 55.803 -0.296 0.000 0.929 296 Q CB 0.342 28.859 28.738 -0.368 0.000 1.077 296 Q HN 0.461 nan 8.270 nan 0.000 0.532 297 L N 0.080 121.138 121.223 -0.275 0.000 2.395 297 L HA 0.058 4.398 4.340 0.001 0.000 0.218 297 L C 0.911 177.603 176.870 -0.296 0.000 1.130 297 L CA 0.744 55.431 54.840 -0.255 0.000 0.826 297 L CB 0.463 42.377 42.059 -0.243 0.000 0.941 297 L HN 0.013 nan 8.230 nan 0.000 0.451 298 T N -1.899 112.441 114.554 -0.357 0.000 2.827 298 T HA 0.344 4.695 4.350 0.001 0.000 0.328 298 T C -0.759 173.780 174.700 -0.268 0.000 1.598 298 T CA -0.406 61.489 62.100 -0.341 0.000 1.043 298 T CB 1.174 69.737 68.868 -0.508 0.000 1.447 298 T HN 0.061 nan 8.240 nan 0.000 0.491 299 T N 1.386 115.828 114.554 -0.187 0.000 2.944 299 T HA 0.840 5.191 4.350 0.001 0.000 0.284 299 T C -0.362 174.269 174.700 -0.115 0.000 1.010 299 T CA -0.867 61.151 62.100 -0.136 0.000 1.025 299 T CB 0.849 69.656 68.868 -0.102 0.000 1.079 299 T HN 0.536 nan 8.240 nan 0.000 0.516 300 L N 1.638 122.805 121.223 -0.094 0.000 2.342 300 L HA 0.589 4.929 4.340 0.001 0.000 0.271 300 L C -0.100 176.726 176.870 -0.074 0.000 1.008 300 L CA -1.271 53.528 54.840 -0.069 0.000 0.818 300 L CB 1.702 43.724 42.059 -0.061 0.000 1.296 300 L HN 0.840 nan 8.230 nan 0.000 0.427 301 D N -0.691 119.674 120.400 -0.058 0.000 2.511 301 D HA 0.171 4.812 4.640 0.001 0.000 0.276 301 D C 0.762 177.020 176.300 -0.070 0.000 1.220 301 D CA -0.510 53.453 54.000 -0.062 0.000 1.077 301 D CB 0.443 41.216 40.800 -0.046 0.000 1.126 301 D HN 0.408 nan 8.370 nan 0.000 0.583 302 T N -0.823 113.690 114.554 -0.068 0.000 2.777 302 T HA -0.057 4.294 4.350 0.001 0.000 0.266 302 T C 1.820 176.483 174.700 -0.063 0.000 1.040 302 T CA 0.999 63.053 62.100 -0.076 0.000 1.141 302 T CB -0.256 68.571 68.868 -0.067 0.000 0.868 302 T HN 0.253 nan 8.240 nan 0.000 0.444 303 V N 1.260 121.146 119.914 -0.047 0.000 2.515 303 V HA -0.121 4.000 4.120 0.001 0.000 0.250 303 V C 2.614 178.686 176.094 -0.036 0.000 1.058 303 V CA 1.589 63.867 62.300 -0.038 0.000 1.064 303 V CB -0.558 31.247 31.823 -0.029 0.000 0.675 303 V HN 0.410 nan 8.190 nan 0.000 0.461 304 S N -1.275 114.405 115.700 -0.034 0.000 2.377 304 S HA -0.198 4.273 4.470 0.001 0.000 0.223 304 S C 2.041 176.622 174.600 -0.032 0.000 1.030 304 S CA 1.367 59.554 58.200 -0.021 0.000 0.970 304 S CB -0.502 62.698 63.200 0.000 0.000 0.830 304 S HN 0.714 nan 8.310 nan 0.000 0.473 305 C N 2.047 121.314 119.300 -0.055 0.000 2.413 305 C HA -0.033 4.427 4.460 0.001 0.000 0.276 305 C C 2.429 177.373 174.990 -0.076 0.000 1.236 305 C CA 0.784 59.753 59.018 -0.082 0.000 1.735 305 C CB -1.558 26.104 27.740 -0.131 0.000 2.031 305 C HN 0.560 nan 8.230 nan 0.000 0.474 306 L N 0.203 121.385 121.223 -0.068 0.000 2.093 306 L HA -0.072 4.268 4.340 0.001 0.000 0.208 306 L C 2.958 179.809 176.870 -0.032 0.000 1.085 306 L CA 1.644 56.453 54.840 -0.051 0.000 0.755 306 L CB -0.842 41.188 42.059 -0.047 0.000 0.904 306 L HN 0.371 nan 8.230 nan 0.000 0.435 307 R N 0.726 121.205 120.500 -0.034 0.000 2.096 307 R HA -0.200 4.140 4.340 0.001 0.000 0.240 307 R C 2.311 178.591 176.300 -0.033 0.000 1.139 307 R CA 1.721 57.802 56.100 -0.031 0.000 0.952 307 R CB -0.276 30.002 30.300 -0.037 0.000 0.854 307 R HN 0.276 nan 8.270 nan 0.000 0.436 308 I N 0.289 120.834 120.570 -0.042 0.000 2.142 308 I HA -0.273 3.898 4.170 0.001 0.000 0.240 308 I C 2.295 178.401 176.117 -0.018 0.000 1.078 308 I CA 1.567 62.839 61.300 -0.047 0.000 1.343 308 I CB -0.205 37.763 38.000 -0.053 0.000 1.046 308 I HN 0.181 nan 8.210 nan 0.000 0.405 309 V N -1.528 118.377 119.914 -0.014 0.000 2.871 309 V HA -0.114 4.006 4.120 0.001 0.000 0.256 309 V C 2.239 178.409 176.094 0.127 0.000 1.082 309 V CA 0.912 63.230 62.300 0.029 0.000 1.105 309 V CB -0.575 31.228 31.823 -0.033 0.000 0.713 309 V HN 0.328 nan 8.190 nan 0.000 0.473 310 L N 2.512 123.771 121.223 0.060 0.000 2.044 310 L HA -0.043 4.298 4.340 0.001 0.000 0.205 310 L C 2.834 179.737 176.870 0.055 0.000 1.075 310 L CA 2.459 57.332 54.840 0.055 0.000 0.747 310 L CB -0.806 41.265 42.059 0.020 0.000 0.903 310 L HN 0.578 nan 8.230 nan 0.000 0.435 311 S N -0.611 115.110 115.700 0.035 0.000 2.383 311 S HA -0.232 4.239 4.470 0.001 0.000 0.229 311 S C 2.064 176.700 174.600 0.061 0.000 1.030 311 S CA 1.777 59.996 58.200 0.032 0.000 1.002 311 S CB -1.120 62.075 63.200 -0.009 0.000 0.829 311 S HN 0.512 nan 8.310 nan 0.000 0.467 312 I N 2.316 122.944 120.570 0.097 0.000 2.202 312 I HA -0.104 4.067 4.170 0.001 0.000 0.242 312 I C 3.107 179.310 176.117 0.143 0.000 1.091 312 I CA 1.012 62.404 61.300 0.153 0.000 1.368 312 I CB -0.761 37.383 38.000 0.240 0.000 1.058 312 I HN 0.406 nan 8.210 nan 0.000 0.410 313 A N -0.109 122.795 122.820 0.141 0.000 1.892 313 A HA -0.293 4.028 4.320 0.001 0.000 0.218 313 A C 2.503 180.026 177.584 -0.102 0.000 1.188 313 A CA 2.530 54.484 52.037 -0.138 0.000 0.631 313 A CB -0.962 17.964 19.000 -0.123 0.000 0.822 313 A HN 0.406 nan 8.150 nan 0.000 0.447 314 S N -0.934 114.761 115.700 -0.008 0.000 2.383 314 S HA 0.001 4.472 4.470 0.001 0.000 0.227 314 S C 2.009 176.609 174.600 0.000 0.000 1.026 314 S CA 1.591 59.808 58.200 0.028 0.000 0.981 314 S CB -0.651 62.615 63.200 0.110 0.000 0.818 314 S HN 0.721 nan 8.310 nan 0.000 0.472 315 G N 1.265 110.085 108.800 0.033 0.000 2.418 315 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 315 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 315 G C 1.371 176.222 174.900 -0.081 0.000 1.158 315 G CA 1.019 46.110 45.100 -0.014 0.000 0.771 315 G HN 0.494 nan 8.290 nan 0.000 0.545 316 L N 1.170 122.322 121.223 -0.118 0.000 2.072 316 L HA 0.289 4.630 4.340 0.001 0.000 0.205 316 L C 3.098 179.756 176.870 -0.355 0.000 1.079 316 L CA 1.833 56.515 54.840 -0.263 0.000 0.752 316 L CB -0.655 41.199 42.059 -0.343 0.000 0.906 316 L HN 0.229 nan 8.230 nan 0.000 0.436 317 A N -1.251 121.426 122.820 -0.238 0.000 1.908 317 A HA -0.344 3.977 4.320 0.001 0.000 0.218 317 A C 2.272 179.816 177.584 -0.068 0.000 1.181 317 A CA 2.078 54.035 52.037 -0.134 0.000 0.627 317 A CB -1.083 17.865 19.000 -0.087 0.000 0.818 317 A HN 0.705 nan 8.150 nan 0.000 0.445 318 H N -0.367 118.574 119.070 -0.215 0.000 2.353 318 H HA -0.016 4.540 4.556 0.001 0.000 0.300 318 H C 1.830 177.081 175.328 -0.128 0.000 1.090 318 H CA 1.844 57.746 56.048 -0.244 0.000 1.327 318 H CB -0.211 29.207 29.762 -0.574 0.000 1.383 318 H HN 0.380 nan 8.280 nan 0.000 0.508 319 L N -0.469 120.766 121.223 0.019 0.000 1.971 319 L HA -0.296 4.044 4.340 0.001 0.000 0.215 319 L C 2.404 179.358 176.870 0.140 0.000 1.072 319 L CA 2.066 56.946 54.840 0.066 0.000 0.758 319 L CB -0.697 41.423 42.059 0.102 0.000 0.889 319 L HN 0.545 nan 8.230 nan 0.000 0.433 320 H N -0.962 118.121 119.070 0.021 0.000 2.457 320 H HA 0.058 4.614 4.556 0.001 0.000 0.294 320 H C 0.591 175.959 175.328 0.067 0.000 1.064 320 H CA -0.120 55.974 56.048 0.077 0.000 1.330 320 H CB 0.215 29.995 29.762 0.030 0.000 1.395 320 H HN 0.224 nan 8.280 nan 0.000 0.541 321 I N 2.146 122.763 120.570 0.079 0.000 2.325 321 I HA -0.019 4.152 4.170 0.001 0.000 0.291 321 I C 0.343 176.375 176.117 -0.142 0.000 1.019 321 I CA -0.161 61.126 61.300 -0.021 0.000 1.302 321 I CB 1.286 39.253 38.000 -0.056 0.000 1.401 321 I HN 0.189 nan 8.210 nan 0.000 0.485 322 E N 7.282 127.376 120.200 -0.178 0.000 2.299 322 E HA 0.229 4.579 4.350 0.001 0.000 0.272 322 E C -0.855 175.442 176.600 -0.505 0.000 1.043 322 E CA -0.247 55.928 56.400 -0.376 0.000 0.895 322 E CB 0.644 30.057 29.700 -0.479 0.000 1.011 322 E HN 0.434 nan 8.360 nan 0.000 0.432 323 I N 4.955 125.251 120.570 -0.457 0.000 2.385 323 I HA 0.241 4.411 4.170 0.001 0.000 0.294 323 I C -0.454 175.395 176.117 -0.446 0.000 0.988 323 I CA -0.680 60.394 61.300 -0.376 0.000 1.265 323 I CB 0.732 38.617 38.000 -0.191 0.000 1.388 323 I HN 0.462 nan 8.210 nan 0.000 0.480 324 F N 3.261 123.195 119.950 -0.026 0.000 2.399 324 F HA 0.798 5.325 4.527 0.001 0.000 0.328 324 F C 0.961 176.752 175.800 -0.016 0.000 1.084 324 F CA -0.182 57.803 58.000 -0.025 0.000 1.053 324 F CB 1.433 40.421 39.000 -0.020 0.000 1.209 324 F HN 0.667 nan 8.300 nan 0.000 0.502 325 G N 0.245 109.163 108.800 0.197 0.000 2.384 325 G HA2 0.187 4.147 3.960 0.001 0.000 0.204 325 G HA3 0.187 4.147 3.960 0.001 0.000 0.204 325 G C 0.555 175.491 174.900 0.061 0.000 1.237 325 G CA 0.021 45.184 45.100 0.104 0.000 1.060 325 G HN 0.989 nan 8.290 nan 0.000 0.514 326 T N -1.944 112.636 114.554 0.044 0.000 2.851 326 T HA 0.461 4.812 4.350 0.001 0.000 0.262 326 T C 2.366 177.082 174.700 0.027 0.000 1.043 326 T CA 3.259 65.377 62.100 0.031 0.000 1.140 326 T CB -0.441 68.443 68.868 0.027 0.000 0.872 326 T HN 1.999 nan 8.240 nan 0.000 0.446 327 Q N 1.054 120.874 119.800 0.032 0.000 2.225 327 Q HA 0.595 4.936 4.340 0.001 0.000 0.222 327 Q C 1.082 177.096 176.000 0.023 0.000 0.887 327 Q CA 0.096 55.919 55.803 0.034 0.000 0.958 327 Q CB -0.599 28.166 28.738 0.045 0.000 1.058 327 Q HN 0.827 nan 8.270 nan 0.000 0.459 328 G N 0.636 109.438 108.800 0.002 0.000 2.531 328 G HA2 0.657 4.618 3.960 0.001 0.000 0.281 328 G HA3 0.657 4.618 3.960 0.001 0.000 0.281 328 G C -0.041 174.815 174.900 -0.073 0.000 1.382 328 G CA -0.173 44.900 45.100 -0.045 0.000 1.045 328 G HN 0.651 nan 8.290 nan 0.000 0.533 329 K N -0.863 119.452 120.400 -0.141 0.000 2.610 329 K HA 0.423 4.744 4.320 0.001 0.000 0.278 329 K C -3.236 173.240 176.600 -0.207 0.000 0.964 329 K CA -1.553 54.646 56.287 -0.148 0.000 0.859 329 K CB 2.295 34.709 32.500 -0.143 0.000 1.434 329 K HN 0.348 nan 8.250 nan 0.000 0.410 330 P HA 0.115 nan 4.420 nan 0.000 0.279 330 P C -0.628 176.554 177.300 -0.196 0.000 1.282 330 P CA -0.458 62.511 63.100 -0.220 0.000 0.788 330 P CB 0.549 32.127 31.700 -0.203 0.000 1.139 331 A N 0.662 123.353 122.820 -0.215 0.000 2.401 331 A HA 0.475 4.796 4.320 0.001 0.000 0.259 331 A C 0.111 177.707 177.584 0.021 0.000 1.103 331 A CA -0.209 51.778 52.037 -0.083 0.000 0.789 331 A CB -0.773 18.185 19.000 -0.070 0.000 1.035 331 A HN 0.437 nan 8.150 nan 0.000 0.491 332 I N 1.847 122.571 120.570 0.257 0.000 2.468 332 I HA 0.469 4.639 4.170 0.001 0.000 0.285 332 I C 0.392 176.749 176.117 0.401 0.000 1.039 332 I CA -0.185 61.273 61.300 0.263 0.000 1.074 332 I CB 1.911 39.968 38.000 0.094 0.000 1.228 332 I HN 0.712 nan 8.210 nan 0.000 0.436 333 A N 4.717 127.757 122.820 0.367 0.000 2.310 333 A HA 0.361 4.681 4.320 0.001 0.000 0.299 333 A C 0.562 178.276 177.584 0.217 0.000 1.147 333 A CA -0.273 51.899 52.037 0.226 0.000 0.818 333 A CB 0.536 19.535 19.000 -0.002 0.000 1.096 333 A HN 0.875 nan 8.150 nan 0.000 0.495 334 H N 1.329 120.505 119.070 0.176 0.000 2.287 334 H HA 0.021 4.578 4.556 0.001 0.000 0.309 334 H C 0.671 176.061 175.328 0.104 0.000 1.059 334 H CA 1.891 58.009 56.048 0.118 0.000 1.357 334 H CB 0.128 29.962 29.762 0.121 0.000 1.409 334 H HN 0.908 nan 8.280 nan 0.000 0.515 335 R N -0.743 119.988 120.500 0.385 0.000 3.584 335 R HA -0.157 4.183 4.340 0.001 0.000 0.488 335 R C -0.558 175.925 176.300 0.306 0.000 0.869 335 R CA 1.133 57.406 56.100 0.288 0.000 1.325 335 R CB -1.471 28.938 30.300 0.183 0.000 2.015 335 R HN 0.340 nan 8.270 nan 0.000 0.489 336 D N 0.367 121.059 120.400 0.486 0.000 2.952 336 D HA 0.181 4.822 4.640 0.001 0.000 0.373 336 D C -1.062 175.331 176.300 0.155 0.000 1.360 336 D CA -0.411 53.765 54.000 0.295 0.000 0.788 336 D CB 0.441 41.373 40.800 0.219 0.000 1.192 336 D HN 0.062 nan 8.370 nan 0.000 0.462 337 L N 2.007 123.236 121.223 0.009 0.000 2.349 337 L HA 0.488 4.829 4.340 0.001 0.000 0.275 337 L C -0.175 176.542 176.870 -0.255 0.000 1.115 337 L CA 0.576 55.257 54.840 -0.266 0.000 0.820 337 L CB 0.155 42.093 42.059 -0.201 0.000 1.135 337 L HN 0.264 nan 8.230 nan 0.000 0.445 338 K N 0.697 120.897 120.400 -0.335 0.000 2.999 338 K HA 0.218 4.539 4.320 0.001 0.000 0.295 338 K C -0.008 176.447 176.600 -0.241 0.000 1.082 338 K CA -0.132 55.804 56.287 -0.584 0.000 0.816 338 K CB 0.196 31.957 32.500 -1.232 0.000 1.492 338 K HN 0.304 nan 8.250 nan 0.000 0.362 339 S N -0.167 115.485 115.700 -0.079 0.000 2.461 339 S HA -0.047 4.423 4.470 0.001 0.000 0.228 339 S C 1.213 175.840 174.600 0.046 0.000 1.005 339 S CA 0.585 58.827 58.200 0.069 0.000 0.942 339 S CB -0.317 63.032 63.200 0.249 0.000 0.776 339 S HN 0.571 nan 8.310 nan 0.000 0.514 340 K N 1.264 121.640 120.400 -0.040 0.000 2.365 340 K HA 0.141 4.462 4.320 0.001 0.000 0.199 340 K C 0.478 177.024 176.600 -0.089 0.000 1.045 340 K CA 0.672 56.903 56.287 -0.093 0.000 0.962 340 K CB -0.138 32.227 32.500 -0.225 0.000 0.759 340 K HN 0.263 nan 8.250 nan 0.000 0.469 341 N N 0.567 119.211 118.700 -0.093 0.000 2.321 341 N HA 0.207 4.948 4.740 0.001 0.000 0.242 341 N C -0.790 174.702 175.510 -0.030 0.000 1.141 341 N CA 0.219 53.238 53.050 -0.051 0.000 0.864 341 N CB 0.514 38.986 38.487 -0.026 0.000 1.100 341 N HN 0.074 nan 8.380 nan 0.000 0.510 342 I N 0.661 121.210 120.570 -0.036 0.000 2.582 342 I HA 0.370 4.541 4.170 0.001 0.000 0.292 342 I C -0.693 175.393 176.117 -0.051 0.000 1.066 342 I CA -0.750 60.528 61.300 -0.037 0.000 1.053 342 I CB 2.332 40.308 38.000 -0.040 0.000 1.241 342 I HN -0.320 nan 8.210 nan 0.000 0.421 343 L N 5.546 126.714 121.223 -0.091 0.000 2.342 343 L HA 0.638 4.979 4.340 0.001 0.000 0.271 343 L C -0.656 176.070 176.870 -0.239 0.000 1.008 343 L CA -1.108 53.645 54.840 -0.146 0.000 0.818 343 L CB 2.071 44.042 42.059 -0.147 0.000 1.296 343 L HN 0.206 nan 8.230 nan 0.000 0.427 344 V N 2.041 121.799 119.914 -0.260 0.000 2.439 344 V HA 0.350 4.471 4.120 0.001 0.000 0.282 344 V C 0.089 175.995 176.094 -0.313 0.000 1.039 344 V CA -0.740 61.350 62.300 -0.351 0.000 0.913 344 V CB 1.421 32.905 31.823 -0.566 0.000 0.983 344 V HN 0.674 nan 8.190 nan 0.000 0.460 345 K N 2.793 123.019 120.400 -0.290 0.000 2.132 345 K HA 0.472 4.792 4.320 0.001 0.000 0.241 345 K C 0.778 177.309 176.600 -0.114 0.000 1.000 345 K CA -0.810 55.382 56.287 -0.158 0.000 0.911 345 K CB 1.396 33.805 32.500 -0.152 0.000 1.093 345 K HN 0.397 nan 8.250 nan 0.000 0.460 346 K N 0.977 121.356 120.400 -0.034 0.000 2.211 346 K HA -0.136 4.184 4.320 0.001 0.000 0.203 346 K C 1.343 177.918 176.600 -0.042 0.000 1.050 346 K CA 1.423 57.691 56.287 -0.031 0.000 0.945 346 K CB -0.090 32.410 32.500 0.000 0.000 0.732 346 K HN 0.530 nan 8.250 nan 0.000 0.451 347 N N -0.212 118.460 118.700 -0.047 0.000 2.515 347 N HA -0.062 4.679 4.740 0.001 0.000 0.185 347 N C 1.101 176.575 175.510 -0.060 0.000 1.109 347 N CA 1.372 54.394 53.050 -0.046 0.000 0.903 347 N CB 0.423 38.884 38.487 -0.043 0.000 0.969 347 N HN 0.252 nan 8.380 nan 0.000 0.450 348 G N -1.140 107.603 108.800 -0.094 0.000 2.278 348 G HA2 -0.235 3.726 3.960 0.001 0.000 0.210 348 G HA3 -0.235 3.726 3.960 0.001 0.000 0.210 348 G C -0.196 174.628 174.900 -0.127 0.000 1.000 348 G CA -0.037 44.998 45.100 -0.108 0.000 0.635 348 G HN 0.454 nan 8.290 nan 0.000 0.495 349 Q N -0.113 119.619 119.800 -0.114 0.000 2.382 349 Q HA 0.570 4.910 4.340 0.001 0.000 0.229 349 Q C 0.018 175.925 176.000 -0.154 0.000 1.006 349 Q CA 0.122 55.860 55.803 -0.109 0.000 0.916 349 Q CB 1.498 30.184 28.738 -0.087 0.000 1.235 349 Q HN 0.368 nan 8.270 nan 0.000 0.512 350 C N 0.603 119.826 119.300 -0.129 0.000 2.407 350 C HA 0.739 5.200 4.460 0.001 0.000 0.366 350 C C 0.123 175.037 174.990 -0.126 0.000 1.213 350 C CA -0.755 58.172 59.018 -0.152 0.000 2.011 350 C CB 0.803 28.478 27.740 -0.108 0.000 2.306 350 C HN 0.986 nan 8.230 nan 0.000 0.527 351 C N 0.501 119.713 119.300 -0.147 0.000 2.698 351 C HA 0.744 5.204 4.460 0.001 0.000 0.309 351 C C -0.740 174.240 174.990 -0.017 0.000 1.186 351 C CA -0.860 58.119 59.018 -0.065 0.000 1.474 351 C CB -0.577 27.110 27.740 -0.088 0.000 2.020 351 C HN 0.812 nan 8.230 nan 0.000 0.474 352 I N 3.046 123.645 120.570 0.050 0.000 2.416 352 I HA 0.531 4.701 4.170 0.001 0.000 0.288 352 I C 0.852 177.060 176.117 0.151 0.000 1.051 352 I CA 0.360 61.705 61.300 0.075 0.000 1.375 352 I CB 1.147 39.196 38.000 0.082 0.000 1.407 352 I HN 1.007 nan 8.210 nan 0.000 0.516 353 A N 4.570 127.486 122.820 0.161 0.000 2.322 353 A HA 0.641 4.962 4.320 0.001 0.000 0.327 353 A C -0.466 177.280 177.584 0.269 0.000 1.134 353 A CA -0.355 51.804 52.037 0.204 0.000 0.831 353 A CB 1.137 20.217 19.000 0.133 0.000 1.288 353 A HN 0.786 nan 8.150 nan 0.000 0.472 354 D N -0.366 120.159 120.400 0.207 0.000 4.260 354 D HA -0.119 4.521 4.640 0.001 0.000 0.245 354 D C -0.791 175.459 176.300 -0.083 0.000 1.060 354 D CA 0.506 54.578 54.000 0.121 0.000 1.146 354 D CB -1.372 39.488 40.800 0.100 0.000 0.837 354 D HN 0.433 nan 8.370 nan 0.000 0.390 355 L N 2.078 123.248 121.223 -0.089 0.000 2.848 355 L HA 0.393 4.733 4.340 0.001 0.000 0.240 355 L C 2.284 179.059 176.870 -0.157 0.000 1.232 355 L CA 0.293 54.981 54.840 -0.254 0.000 1.031 355 L CB 0.465 42.335 42.059 -0.315 0.000 1.338 355 L HN 0.459 nan 8.230 nan 0.000 0.509 356 G N -0.287 108.486 108.800 -0.043 0.000 2.650 356 G HA2 -0.052 3.909 3.960 0.001 0.000 0.214 356 G HA3 -0.052 3.909 3.960 0.001 0.000 0.214 356 G C 1.202 176.113 174.900 0.017 0.000 1.136 356 G CA 0.214 45.344 45.100 0.051 0.000 0.789 356 G HN 0.334 nan 8.290 nan 0.000 0.536 357 L N 0.602 121.797 121.223 -0.047 0.000 2.857 357 L HA 0.410 4.751 4.340 0.001 0.000 0.249 357 L C 1.348 178.177 176.870 -0.069 0.000 1.172 357 L CA -0.567 54.256 54.840 -0.027 0.000 0.980 357 L CB 0.387 42.455 42.059 0.015 0.000 1.299 357 L HN 0.176 nan 8.230 nan 0.000 0.535 358 A N 0.562 123.315 122.820 -0.112 0.000 2.498 358 A HA 0.415 4.736 4.320 0.001 0.000 0.239 358 A C -0.178 177.360 177.584 -0.077 0.000 1.068 358 A CA 0.159 52.135 52.037 -0.101 0.000 0.766 358 A CB 0.445 19.364 19.000 -0.137 0.000 1.003 358 A HN 0.019 nan 8.150 nan 0.000 0.497 359 V N 3.784 123.670 119.914 -0.046 0.000 2.555 359 V HA 0.536 4.657 4.120 0.001 0.000 0.302 359 V C 0.106 176.264 176.094 0.107 0.000 1.038 359 V CA -0.227 62.038 62.300 -0.058 0.000 0.887 359 V CB 1.572 33.223 31.823 -0.286 0.000 0.991 359 V HN 0.986 nan 8.190 nan 0.000 0.434 360 M N 3.513 123.127 119.600 0.023 0.000 2.716 360 M HA 0.652 5.133 4.480 0.001 0.000 0.307 360 M C -1.120 175.051 176.300 -0.215 0.000 1.223 360 M CA -0.707 54.550 55.300 -0.072 0.000 0.871 360 M CB 2.408 34.945 32.600 -0.105 0.000 1.739 360 M HN 0.833 nan 8.290 nan 0.000 0.475 361 H N -0.347 118.363 119.070 -0.599 0.000 3.086 361 H HA 0.514 5.071 4.556 0.002 0.000 0.353 361 H C -1.925 173.123 175.328 -0.466 0.000 1.134 361 H CA -0.438 55.223 56.048 -0.645 0.000 1.248 361 H CB 1.816 30.823 29.762 -1.258 0.000 1.878 361 H HN 0.606 nan 8.280 nan 0.000 0.527 362 S N 3.197 118.413 115.700 -0.806 0.000 2.532 362 S HA 0.190 4.661 4.470 0.001 0.000 0.299 362 S C 0.138 174.425 174.600 -0.523 0.000 1.105 362 S CA -0.687 57.221 58.200 -0.487 0.000 1.018 362 S CB 1.717 64.759 63.200 -0.264 0.000 1.021 362 S HN 0.814 nan 8.310 nan 0.000 0.483 363 Q N 2.416 122.141 119.800 -0.125 0.000 2.431 363 Q HA 0.062 4.403 4.340 0.001 0.000 0.210 363 Q C 1.071 177.128 176.000 0.094 0.000 0.958 363 Q CA 0.113 55.953 55.803 0.063 0.000 0.957 363 Q CB 0.191 29.073 28.738 0.239 0.000 1.007 363 Q HN 0.635 nan 8.270 nan 0.000 0.511 364 S N -0.258 115.493 115.700 0.085 0.000 2.441 364 S HA -0.042 4.429 4.470 0.001 0.000 0.224 364 S C 1.873 176.462 174.600 -0.018 0.000 1.043 364 S CA 1.178 59.416 58.200 0.064 0.000 0.948 364 S CB 0.327 63.608 63.200 0.137 0.000 0.810 364 S HN 0.568 nan 8.310 nan 0.000 0.504 365 T N -1.860 112.655 114.554 -0.065 0.000 3.023 365 T HA 0.291 4.642 4.350 0.001 0.000 0.253 365 T C 0.359 175.003 174.700 -0.094 0.000 1.038 365 T CA 0.110 62.165 62.100 -0.075 0.000 0.962 365 T CB -0.593 68.224 68.868 -0.085 0.000 1.018 365 T HN 0.368 nan 8.240 nan 0.000 0.521 366 N N 2.754 121.369 118.700 -0.140 0.000 2.702 366 N HA -0.179 4.562 4.740 0.001 0.000 0.255 366 N C -0.368 175.069 175.510 -0.121 0.000 0.983 366 N CA 0.795 53.760 53.050 -0.142 0.000 0.768 366 N CB -0.765 37.718 38.487 -0.007 0.000 0.918 366 N HN 0.854 nan 8.380 nan 0.000 0.540 367 Q N -0.519 119.155 119.800 -0.211 0.000 2.312 367 Q HA 0.566 4.906 4.340 0.001 0.000 0.263 367 Q C -0.816 175.103 176.000 -0.136 0.000 0.995 367 Q CA -1.079 54.655 55.803 -0.116 0.000 0.853 367 Q CB 2.048 30.737 28.738 -0.082 0.000 1.300 367 Q HN 0.200 nan 8.270 nan 0.000 0.448 368 L N 2.077 123.333 121.223 0.055 0.000 2.334 368 L HA 0.492 4.833 4.340 0.001 0.000 0.277 368 L C -1.215 175.677 176.870 0.037 0.000 1.075 368 L CA 0.219 55.141 54.840 0.137 0.000 0.804 368 L CB 1.489 43.690 42.059 0.237 0.000 1.174 368 L HN 0.812 nan 8.230 nan 0.000 0.438 369 D N 3.178 123.581 120.400 0.005 0.000 2.473 369 D HA 0.234 4.875 4.640 0.001 0.000 0.253 369 D C 0.158 176.434 176.300 -0.040 0.000 1.233 369 D CA -0.252 53.735 54.000 -0.022 0.000 0.908 369 D CB 1.488 42.260 40.800 -0.047 0.000 1.170 369 D HN 0.368 nan 8.370 nan 0.000 0.558 370 V N 1.785 121.672 119.914 -0.045 0.000 3.578 370 V HA 0.578 4.698 4.120 0.001 0.000 0.290 370 V C 1.198 177.255 176.094 -0.063 0.000 1.376 370 V CA 0.738 62.976 62.300 -0.104 0.000 1.083 370 V CB -0.475 31.279 31.823 -0.115 0.000 0.911 370 V HN 0.723 nan 8.190 nan 0.000 0.433 371 G N 1.738 110.521 108.800 -0.028 0.000 2.569 371 G HA2 -0.293 3.667 3.960 0.001 0.000 0.259 371 G HA3 -0.293 3.667 3.960 0.001 0.000 0.259 371 G C -0.135 174.759 174.900 -0.010 0.000 1.263 371 G CA 0.399 45.496 45.100 -0.005 0.000 0.928 371 G HN 1.147 nan 8.290 nan 0.000 0.572 372 N N 0.515 119.209 118.700 -0.010 0.000 2.732 372 N HA 0.205 4.946 4.740 0.001 0.000 0.235 372 N C -1.192 174.312 175.510 -0.011 0.000 1.466 372 N CA -0.380 52.659 53.050 -0.019 0.000 0.751 372 N CB 0.100 38.560 38.487 -0.045 0.000 1.317 372 N HN 0.630 nan 8.380 nan 0.000 0.525 373 N N 1.613 120.319 118.700 0.010 0.000 2.407 373 N HA 0.472 5.212 4.740 0.001 0.000 0.277 373 N C -1.573 173.958 175.510 0.035 0.000 0.995 373 N CA -1.476 51.592 53.050 0.031 0.000 0.903 373 N CB 1.990 40.506 38.487 0.049 0.000 1.218 373 N HN 0.240 nan 8.380 nan 0.000 0.487 374 P HA -0.010 nan 4.420 nan 0.000 0.229 374 P C 0.295 177.627 177.300 0.052 0.000 1.160 374 P CA 0.174 63.296 63.100 0.036 0.000 0.777 374 P CB 0.595 32.313 31.700 0.030 0.000 0.814 375 R N 1.568 122.112 120.500 0.073 0.000 2.583 375 R HA 0.152 4.493 4.340 0.001 0.000 0.274 375 R C -0.165 176.187 176.300 0.088 0.000 0.998 375 R CA 0.124 56.279 56.100 0.091 0.000 1.081 375 R CB 0.270 30.639 30.300 0.115 0.000 0.940 375 R HN -0.041 nan 8.270 nan 0.000 0.413 376 V N 1.920 121.892 119.914 0.097 0.000 2.769 376 V HA 0.675 4.796 4.120 0.001 0.000 0.312 376 V C 0.814 176.990 176.094 0.136 0.000 1.058 376 V CA -0.592 61.778 62.300 0.116 0.000 0.952 376 V CB 1.452 33.346 31.823 0.118 0.000 1.019 376 V HN 0.896 nan 8.190 nan 0.000 0.445 377 G N 1.506 110.398 108.800 0.153 0.000 2.750 377 G HA2 0.345 4.306 3.960 0.001 0.000 0.250 377 G HA3 0.345 4.306 3.960 0.001 0.000 0.250 377 G C 0.174 175.177 174.900 0.172 0.000 1.230 377 G CA -0.048 45.150 45.100 0.163 0.000 0.883 377 G HN 0.990 nan 8.290 nan 0.000 0.573 378 T N 0.624 115.281 114.554 0.172 0.000 2.888 378 T HA 0.085 4.436 4.350 0.001 0.000 0.301 378 T C 1.550 176.400 174.700 0.250 0.000 1.001 378 T CA 0.109 62.330 62.100 0.201 0.000 1.147 378 T CB 1.233 70.220 68.868 0.199 0.000 0.931 378 T HN 0.530 nan 8.240 nan 0.000 0.541 379 K N 2.301 122.828 120.400 0.212 0.000 2.057 379 K HA -0.081 4.240 4.320 0.001 0.000 0.206 379 K C 2.466 179.151 176.600 0.142 0.000 1.050 379 K CA 0.838 57.221 56.287 0.158 0.000 0.935 379 K CB -0.027 32.554 32.500 0.135 0.000 0.715 379 K HN 0.416 nan 8.250 nan 0.000 0.439 380 R N 0.254 120.869 120.500 0.192 0.000 2.133 380 R HA -0.190 4.151 4.340 0.001 0.000 0.247 380 R C 1.021 177.434 176.300 0.189 0.000 1.151 380 R CA 1.685 57.880 56.100 0.159 0.000 0.971 380 R CB -0.099 30.299 30.300 0.164 0.000 0.866 380 R HN 0.298 nan 8.270 nan 0.000 0.447 381 Y N -0.630 119.824 120.300 0.256 0.000 2.524 381 Y HA 0.238 4.789 4.550 0.001 0.000 0.266 381 Y C 0.285 176.408 175.900 0.372 0.000 1.180 381 Y CA -0.567 57.747 58.100 0.358 0.000 1.244 381 Y CB 0.395 39.022 38.460 0.278 0.000 1.125 381 Y HN -0.044 nan 8.280 nan 0.000 0.524 382 M N 1.214 120.989 119.600 0.292 0.000 2.217 382 M HA 0.274 4.754 4.480 0.001 0.000 0.352 382 M C 0.571 176.708 176.300 -0.272 0.000 1.376 382 M CA -0.303 55.032 55.300 0.059 0.000 1.107 382 M CB 0.575 33.157 32.600 -0.030 0.000 1.723 382 M HN 0.248 nan 8.290 nan 0.000 0.461 383 A N 6.612 129.122 122.820 -0.517 0.000 2.406 383 A HA 0.266 4.586 4.320 0.001 0.000 0.243 383 A C -1.568 175.519 177.584 -0.828 0.000 1.082 383 A CA -1.145 50.162 52.037 -1.216 0.000 0.786 383 A CB -0.419 18.194 19.000 -0.646 0.000 1.029 383 A HN 0.646 nan 8.150 nan 0.000 0.495 384 P HA -0.194 nan 4.420 nan 0.000 0.217 384 P C 1.112 178.218 177.300 -0.323 0.000 1.150 384 P CA 1.587 64.370 63.100 -0.529 0.000 0.832 384 P CB -0.054 31.387 31.700 -0.432 0.000 0.787 385 E N 0.442 120.478 120.200 -0.273 0.000 2.265 385 E HA -0.090 4.260 4.350 0.001 0.000 0.196 385 E C 1.782 178.300 176.600 -0.137 0.000 0.996 385 E CA 1.086 57.384 56.400 -0.170 0.000 0.832 385 E CB -1.326 28.289 29.700 -0.140 0.000 0.756 385 E HN 0.118 nan 8.360 nan 0.000 0.491 386 V N 1.446 121.263 119.914 -0.162 0.000 2.407 386 V HA -0.165 3.956 4.120 0.001 0.000 0.245 386 V C 2.580 178.651 176.094 -0.039 0.000 1.041 386 V CA 1.160 63.423 62.300 -0.061 0.000 1.040 386 V CB -0.470 31.334 31.823 -0.033 0.000 0.671 386 V HN 0.160 nan 8.190 nan 0.000 0.455 387 L N 1.155 122.241 121.223 -0.228 0.000 2.156 387 L HA -0.107 4.233 4.340 0.001 0.000 0.208 387 L C 2.054 178.818 176.870 -0.176 0.000 1.095 387 L CA 1.634 56.216 54.840 -0.430 0.000 0.770 387 L CB -0.630 41.096 42.059 -0.554 0.000 0.914 387 L HN 0.534 nan 8.230 nan 0.000 0.439 388 D N -1.063 119.268 120.400 -0.114 0.000 2.339 388 D HA -0.091 4.550 4.640 0.001 0.000 0.217 388 D C 0.402 176.706 176.300 0.006 0.000 1.050 388 D CA -0.062 53.911 54.000 -0.045 0.000 0.856 388 D CB -0.184 40.571 40.800 -0.075 0.000 0.922 388 D HN 0.318 nan 8.370 nan 0.000 0.518 389 E N -1.049 119.169 120.200 0.031 0.000 2.791 389 E HA -0.239 4.112 4.350 0.001 0.000 0.271 389 E C 0.345 176.947 176.600 0.004 0.000 1.044 389 E CA 1.079 57.506 56.400 0.045 0.000 0.814 389 E CB -2.294 27.451 29.700 0.075 0.000 1.400 389 E HN 0.615 nan 8.360 nan 0.000 0.423 390 T N -2.042 112.498 114.554 -0.024 0.000 3.086 390 T HA 0.233 4.584 4.350 0.001 0.000 0.250 390 T C 0.879 175.548 174.700 -0.053 0.000 1.074 390 T CA -0.327 61.752 62.100 -0.034 0.000 0.988 390 T CB 0.190 69.034 68.868 -0.041 0.000 0.988 390 T HN 0.345 nan 8.240 nan 0.000 0.530 391 I N 2.325 122.856 120.570 -0.065 0.000 2.845 391 I HA 0.237 4.408 4.170 0.001 0.000 0.296 391 I C 0.739 176.791 176.117 -0.108 0.000 1.216 391 I CA 0.307 61.541 61.300 -0.109 0.000 1.438 391 I CB 0.286 38.210 38.000 -0.128 0.000 1.342 391 I HN 0.435 nan 8.210 nan 0.000 0.577 392 Q N 7.199 126.914 119.800 -0.142 0.000 2.534 392 Q HA 0.267 4.608 4.340 0.001 0.000 0.223 392 Q C 0.820 176.736 176.000 -0.140 0.000 1.239 392 Q CA 0.198 55.935 55.803 -0.111 0.000 0.936 392 Q CB -0.152 28.527 28.738 -0.097 0.000 1.457 392 Q HN 0.856 nan 8.270 nan 0.000 0.547 393 V N -1.713 118.164 119.914 -0.062 0.000 2.867 393 V HA -0.166 3.955 4.120 0.001 0.000 0.260 393 V C 0.922 177.115 176.094 0.164 0.000 1.099 393 V CA 1.897 64.225 62.300 0.047 0.000 1.122 393 V CB -0.035 31.866 31.823 0.131 0.000 0.708 393 V HN 0.720 nan 8.190 nan 0.000 0.490 394 D N -0.465 119.988 120.400 0.089 0.000 2.349 394 D HA 0.111 4.752 4.640 0.001 0.000 0.215 394 D C 0.740 177.113 176.300 0.122 0.000 1.016 394 D CA 0.726 54.795 54.000 0.115 0.000 0.870 394 D CB 0.355 41.196 40.800 0.068 0.000 0.917 394 D HN 0.590 nan 8.370 nan 0.000 0.524 395 C N 0.802 120.145 119.300 0.071 0.000 2.322 395 C HA 0.275 4.736 4.460 0.001 0.000 0.324 395 C C 1.592 176.635 174.990 0.088 0.000 1.284 395 C CA -0.989 58.055 59.018 0.043 0.000 1.606 395 C CB -0.599 27.120 27.740 -0.035 0.000 2.251 395 C HN 0.212 nan 8.230 nan 0.000 0.502 396 F N 3.387 123.299 119.950 -0.063 0.000 2.171 396 F HA -0.048 4.480 4.527 0.002 0.000 0.300 396 F C 1.821 177.607 175.800 -0.023 0.000 1.090 396 F CA 2.088 60.090 58.000 0.004 0.000 1.293 396 F CB -0.064 38.752 39.000 -0.307 0.000 1.013 396 F HN 0.677 nan 8.300 nan 0.000 0.486 397 D N -0.307 119.976 120.400 -0.195 0.000 2.218 397 D HA -0.146 4.495 4.640 0.001 0.000 0.204 397 D C 2.435 178.539 176.300 -0.327 0.000 0.976 397 D CA 1.332 55.156 54.000 -0.294 0.000 0.853 397 D CB -0.334 40.383 40.800 -0.138 0.000 0.939 397 D HN 0.274 nan 8.370 nan 0.000 0.481 398 S N 0.230 115.720 115.700 -0.350 0.000 2.374 398 S HA -0.199 4.271 4.470 0.001 0.000 0.227 398 S C 1.828 176.138 174.600 -0.483 0.000 1.037 398 S CA 0.965 58.907 58.200 -0.431 0.000 1.024 398 S CB -0.442 62.416 63.200 -0.570 0.000 0.861 398 S HN 0.369 nan 8.310 nan 0.000 0.456 399 Y N 1.607 121.745 120.300 -0.269 0.000 2.220 399 Y HA 0.034 4.585 4.550 0.001 0.000 0.291 399 Y C 2.349 178.065 175.900 -0.305 0.000 1.129 399 Y CA 0.554 58.504 58.100 -0.249 0.000 1.161 399 Y CB -0.402 37.909 38.460 -0.248 0.000 0.997 399 Y HN 0.125 nan 8.280 nan 0.000 0.522 400 K N 0.175 120.298 120.400 -0.463 0.000 2.103 400 K HA -0.187 4.134 4.320 0.001 0.000 0.207 400 K C 2.107 178.615 176.600 -0.153 0.000 1.048 400 K CA 1.518 57.461 56.287 -0.573 0.000 0.930 400 K CB -0.193 31.825 32.500 -0.803 0.000 0.716 400 K HN 0.300 nan 8.250 nan 0.000 0.444 401 R N 0.189 120.620 120.500 -0.115 0.000 2.115 401 R HA -0.046 4.295 4.340 0.001 0.000 0.226 401 R C 2.239 178.614 176.300 0.124 0.000 1.100 401 R CA 0.620 56.734 56.100 0.023 0.000 0.980 401 R CB -0.195 30.096 30.300 -0.014 0.000 0.875 401 R HN -0.031 nan 8.270 nan 0.000 0.445 402 V N 1.441 121.402 119.914 0.078 0.000 2.343 402 V HA -0.236 3.885 4.120 0.001 0.000 0.247 402 V C 1.382 177.650 176.094 0.291 0.000 1.051 402 V CA 1.913 64.304 62.300 0.151 0.000 1.036 402 V CB -0.347 31.535 31.823 0.099 0.000 0.654 402 V HN 0.255 nan 8.190 nan 0.000 0.451 403 D N -0.092 120.469 120.400 0.269 0.000 2.117 403 D HA -0.116 4.525 4.640 0.001 0.000 0.197 403 D C 2.036 178.547 176.300 0.351 0.000 0.987 403 D CA 1.091 55.284 54.000 0.323 0.000 0.829 403 D CB -0.137 40.900 40.800 0.394 0.000 0.961 403 D HN 0.265 nan 8.370 nan 0.000 0.460 404 I N 0.346 121.113 120.570 0.329 0.000 2.439 404 I HA -0.184 3.987 4.170 0.001 0.000 0.251 404 I C 2.300 178.650 176.117 0.389 0.000 1.139 404 I CA 0.530 62.008 61.300 0.297 0.000 1.438 404 I CB -0.946 37.179 38.000 0.208 0.000 1.085 404 I HN 0.301 nan 8.210 nan 0.000 0.427 405 W N 2.667 124.121 121.300 0.257 0.000 2.338 405 W HA -0.221 4.439 4.660 0.001 0.000 0.304 405 W C 2.329 179.081 176.519 0.388 0.000 1.212 405 W CA 2.143 59.687 57.345 0.330 0.000 1.264 405 W CB -0.217 29.398 29.460 0.258 0.000 1.142 405 W HN 0.125 nan 8.180 nan 0.000 0.512 406 A N -0.033 123.126 122.820 0.565 0.000 1.968 406 A HA -0.158 4.163 4.320 0.001 0.000 0.217 406 A C 1.873 179.662 177.584 0.342 0.000 1.169 406 A CA 1.269 53.599 52.037 0.488 0.000 0.638 406 A CB -1.452 17.836 19.000 0.480 0.000 0.812 406 A HN 0.388 nan 8.150 nan 0.000 0.446 407 F N 1.207 121.258 119.950 0.168 0.000 2.186 407 F HA 0.003 4.531 4.527 0.001 0.000 0.299 407 F C 2.221 178.057 175.800 0.059 0.000 1.090 407 F CA 1.411 59.463 58.000 0.086 0.000 1.307 407 F CB -0.507 38.516 39.000 0.038 0.000 1.019 407 F HN 0.208 nan 8.300 nan 0.000 0.489 408 G N 0.833 109.711 108.800 0.131 0.000 2.422 408 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 408 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 408 G C 1.729 176.692 174.900 0.106 0.000 1.146 408 G CA 1.131 46.165 45.100 -0.109 0.000 0.769 408 G HN 0.438 nan 8.290 nan 0.000 0.547 409 L N 0.168 121.533 121.223 0.236 0.000 2.093 409 L HA -0.060 4.281 4.340 0.001 0.000 0.208 409 L C 2.958 179.980 176.870 0.254 0.000 1.085 409 L CA 0.345 55.297 54.840 0.187 0.000 0.755 409 L CB -0.425 41.598 42.059 -0.060 0.000 0.904 409 L HN 0.084 nan 8.230 nan 0.000 0.435 410 V N -0.299 119.718 119.914 0.172 0.000 2.427 410 V HA -0.269 3.851 4.120 0.001 0.000 0.248 410 V C 2.399 178.462 176.094 -0.052 0.000 1.051 410 V CA 1.260 63.616 62.300 0.094 0.000 1.048 410 V CB -0.357 31.442 31.823 -0.039 0.000 0.666 410 V HN 0.275 nan 8.190 nan 0.000 0.456 411 L N -0.533 120.541 121.223 -0.248 0.000 2.012 411 L HA -0.203 4.138 4.340 0.001 0.000 0.210 411 L C 2.085 178.922 176.870 -0.054 0.000 1.073 411 L CA 2.253 56.924 54.840 -0.281 0.000 0.748 411 L CB -0.994 40.837 42.059 -0.380 0.000 0.891 411 L HN 0.562 nan 8.230 nan 0.000 0.431 412 W N 0.832 122.102 121.300 -0.050 0.000 2.335 412 W HA -0.239 4.421 4.660 0.001 0.000 0.311 412 W C 2.433 179.016 176.519 0.107 0.000 1.213 412 W CA 2.282 59.707 57.345 0.134 0.000 1.274 412 W CB -0.149 29.460 29.460 0.248 0.000 1.148 412 W HN 0.264 nan 8.180 nan 0.000 0.498 413 E N -0.476 119.868 120.200 0.240 0.000 2.085 413 E HA -0.254 4.096 4.350 0.001 0.000 0.194 413 E C 2.051 178.623 176.600 -0.047 0.000 0.994 413 E CA 1.991 58.439 56.400 0.080 0.000 0.801 413 E CB -0.533 29.371 29.700 0.341 0.000 0.743 413 E HN 0.207 nan 8.360 nan 0.000 0.453 414 V N 1.208 121.087 119.914 -0.058 0.000 2.323 414 V HA -0.212 3.909 4.120 0.001 0.000 0.244 414 V C 2.328 178.283 176.094 -0.231 0.000 1.041 414 V CA 1.699 63.933 62.300 -0.111 0.000 1.025 414 V CB -0.689 31.062 31.823 -0.119 0.000 0.656 414 V HN 0.305 nan 8.190 nan 0.000 0.451 415 A N -0.063 122.538 122.820 -0.366 0.000 1.978 415 A HA -0.240 4.081 4.320 0.001 0.000 0.220 415 A C 2.348 179.574 177.584 -0.596 0.000 1.170 415 A CA 1.749 53.393 52.037 -0.655 0.000 0.636 415 A CB -0.549 17.783 19.000 -1.114 0.000 0.810 415 A HN 0.503 nan 8.150 nan 0.000 0.448 416 R N -0.878 119.424 120.500 -0.331 0.000 2.127 416 R HA -0.080 4.260 4.340 0.001 0.000 0.238 416 R C 1.396 177.613 176.300 -0.138 0.000 1.134 416 R CA 1.193 57.218 56.100 -0.126 0.000 0.975 416 R CB -0.134 29.957 30.300 -0.348 0.000 0.865 416 R HN 0.309 nan 8.270 nan 0.000 0.447 417 R N -0.089 120.312 120.500 -0.165 0.000 2.334 417 R HA 0.153 4.493 4.340 0.001 0.000 0.220 417 R C 0.592 176.806 176.300 -0.144 0.000 0.917 417 R CA 0.027 56.050 56.100 -0.128 0.000 1.073 417 R CB -0.035 30.205 30.300 -0.099 0.000 1.056 417 R HN 0.230 nan 8.270 nan 0.000 0.506 418 M N 1.683 121.162 119.600 -0.202 0.000 2.120 418 M HA 0.129 4.610 4.480 0.001 0.000 0.354 418 M C -0.607 175.598 176.300 -0.158 0.000 1.287 418 M CA -0.280 54.902 55.300 -0.196 0.000 1.103 418 M CB 1.047 33.483 32.600 -0.273 0.000 1.623 418 M HN -0.270 nan 8.290 nan 0.000 0.471 419 V N 5.337 125.183 119.914 -0.113 0.000 2.470 419 V HA 0.183 4.303 4.120 0.001 0.000 0.276 419 V C 0.169 176.216 176.094 -0.079 0.000 1.040 419 V CA -0.125 62.126 62.300 -0.081 0.000 1.008 419 V CB 0.522 32.306 31.823 -0.065 0.000 0.990 419 V HN 0.934 nan 8.190 nan 0.000 0.477 420 S N 4.224 119.887 115.700 -0.061 0.000 2.502 420 S HA 0.498 4.969 4.470 0.001 0.000 0.304 420 S C 0.072 174.661 174.600 -0.018 0.000 1.097 420 S CA -0.829 57.345 58.200 -0.044 0.000 1.045 420 S CB 1.286 64.457 63.200 -0.050 0.000 1.019 420 S HN 0.751 nan 8.310 nan 0.000 0.481 421 N N 1.450 120.140 118.700 -0.016 0.000 2.740 421 N HA -0.192 4.548 4.740 0.001 0.000 0.248 421 N C 1.021 176.527 175.510 -0.007 0.000 1.062 421 N CA 1.169 54.215 53.050 -0.007 0.000 0.704 421 N CB -1.566 36.924 38.487 0.005 0.000 0.968 421 N HN 1.777 nan 8.380 nan 0.000 0.547 422 G N -0.912 107.879 108.800 -0.015 0.000 2.186 422 G HA2 -0.340 3.621 3.960 0.001 0.000 0.266 422 G HA3 -0.340 3.621 3.960 0.001 0.000 0.266 422 G C 0.245 175.136 174.900 -0.015 0.000 0.982 422 G CA 0.864 45.954 45.100 -0.017 0.000 0.670 422 G HN 0.582 nan 8.290 nan 0.000 0.533 423 I N -0.275 120.290 120.570 -0.008 0.000 2.437 423 I HA 0.706 4.876 4.170 0.001 0.000 0.298 423 I C 0.146 176.259 176.117 -0.006 0.000 0.984 423 I CA -0.954 60.345 61.300 -0.000 0.000 1.214 423 I CB 1.912 39.924 38.000 0.020 0.000 1.365 423 I HN 0.008 nan 8.210 nan 0.000 0.469 424 V N 5.312 125.221 119.914 -0.009 0.000 3.120 424 V HA 0.421 4.542 4.120 0.001 0.000 0.303 424 V C -1.195 174.888 176.094 -0.019 0.000 1.238 424 V CA -0.412 61.877 62.300 -0.018 0.000 1.008 424 V CB 2.598 34.392 31.823 -0.048 0.000 1.064 424 V HN 0.759 nan 8.190 nan 0.000 0.434 425 E N 2.337 122.523 120.200 -0.023 0.000 2.250 425 E HA 0.477 4.828 4.350 0.001 0.000 0.265 425 E C -0.978 175.565 176.600 -0.096 0.000 1.033 425 E CA -0.572 55.792 56.400 -0.061 0.000 0.888 425 E CB 0.702 30.355 29.700 -0.078 0.000 1.151 425 E HN 0.681 nan 8.360 nan 0.000 0.412 426 D N 0.454 120.784 120.400 -0.116 0.000 2.357 426 D HA -0.031 4.610 4.640 0.001 0.000 0.242 426 D C -0.482 175.714 176.300 -0.172 0.000 1.153 426 D CA -0.063 53.866 54.000 -0.118 0.000 0.918 426 D CB 0.260 40.989 40.800 -0.120 0.000 1.181 426 D HN 0.334 nan 8.370 nan 0.000 0.435 427 Y N 1.808 121.993 120.300 -0.190 0.000 2.721 427 Y HA 0.010 4.561 4.550 0.001 0.000 0.329 427 Y C -0.115 175.653 175.900 -0.219 0.000 1.211 427 Y CA 0.588 58.565 58.100 -0.205 0.000 1.512 427 Y CB 0.232 38.565 38.460 -0.211 0.000 1.249 427 Y HN -0.032 nan 8.280 nan 0.000 0.549 428 K N 8.072 127.714 120.400 -1.263 0.000 2.435 428 K HA 0.448 4.769 4.320 0.001 0.000 0.251 428 K C -2.955 173.134 176.600 -0.852 0.000 0.954 428 K CA -1.997 53.674 56.287 -1.027 0.000 0.820 428 K CB 2.036 33.949 32.500 -0.978 0.000 1.292 428 K HN 0.390 nan 8.250 nan 0.000 0.436 429 P HA 0.305 nan 4.420 nan 0.000 0.279 429 P C -2.669 174.747 177.300 0.194 0.000 1.252 429 P CA -1.858 61.330 63.100 0.146 0.000 0.811 429 P CB -0.167 31.715 31.700 0.303 0.000 1.035 430 P HA 0.059 nan 4.420 nan 0.000 0.268 430 P C -0.252 176.824 177.300 -0.373 0.000 1.204 430 P CA 0.452 63.242 63.100 -0.517 0.000 0.768 430 P CB -0.329 30.916 31.700 -0.758 0.000 0.842 431 F N -0.167 119.570 119.950 -0.355 0.000 2.884 431 F HA -0.250 4.278 4.527 0.001 0.000 0.294 431 F C 1.302 176.974 175.800 -0.214 0.000 0.723 431 F CA 0.770 58.585 58.000 -0.308 0.000 1.294 431 F CB -3.200 35.640 39.000 -0.267 0.000 1.551 431 F HN 0.441 nan 8.300 nan 0.000 0.363 432 Y N 0.670 120.969 120.300 -0.002 0.000 2.333 432 Y HA -0.051 4.500 4.550 0.001 0.000 0.290 432 Y C 1.877 177.793 175.900 0.028 0.000 1.144 432 Y CA 1.443 59.562 58.100 0.033 0.000 1.228 432 Y CB -0.620 37.860 38.460 0.033 0.000 0.985 432 Y HN 0.266 nan 8.280 nan 0.000 0.542 433 D N 0.912 120.757 120.400 -0.926 0.000 2.323 433 D HA -0.094 4.547 4.640 0.001 0.000 0.209 433 D C 1.376 177.517 176.300 -0.267 0.000 0.973 433 D CA 1.218 54.833 54.000 -0.642 0.000 0.874 433 D CB -0.511 39.816 40.800 -0.787 0.000 0.930 433 D HN 0.478 nan 8.370 nan 0.000 0.521 434 V N -2.159 117.640 119.914 -0.191 0.000 3.330 434 V HA 0.415 4.535 4.120 0.001 0.000 0.309 434 V C 0.113 176.151 176.094 -0.094 0.000 1.481 434 V CA 0.029 62.255 62.300 -0.123 0.000 1.068 434 V CB 0.070 31.820 31.823 -0.122 0.000 0.935 434 V HN 0.137 nan 8.190 nan 0.000 0.453 435 V N -3.403 116.475 119.914 -0.060 0.000 3.087 435 V HA 0.850 4.971 4.120 0.001 0.000 0.306 435 V C -2.900 173.197 176.094 0.006 0.000 1.187 435 V CA -1.691 60.586 62.300 -0.039 0.000 0.999 435 V CB 1.525 33.313 31.823 -0.057 0.000 1.049 435 V HN 0.130 nan 8.190 nan 0.000 0.431 436 P HA 0.303 nan 4.420 nan 0.000 0.286 436 P C -0.468 176.872 177.300 0.065 0.000 1.293 436 P CA -0.516 62.608 63.100 0.040 0.000 0.770 436 P CB 0.273 31.992 31.700 0.032 0.000 1.206 437 N N 0.770 119.517 118.700 0.078 0.000 2.441 437 N HA -0.046 4.694 4.740 0.001 0.000 0.251 437 N C 0.234 175.792 175.510 0.080 0.000 1.242 437 N CA 0.503 53.607 53.050 0.091 0.000 0.898 437 N CB -0.404 38.138 38.487 0.090 0.000 1.100 437 N HN 0.553 nan 8.380 nan 0.000 0.443 438 D N -0.020 120.435 120.400 0.091 0.000 2.735 438 D HA -0.111 4.530 4.640 0.001 0.000 0.235 438 D C -2.089 174.256 176.300 0.074 0.000 1.175 438 D CA -0.097 53.955 54.000 0.087 0.000 0.683 438 D CB -0.441 40.406 40.800 0.078 0.000 1.008 438 D HN 0.386 nan 8.370 nan 0.000 0.416 439 P HA 0.115 nan 4.420 nan 0.000 0.269 439 P C 0.179 177.511 177.300 0.053 0.000 1.215 439 P CA -0.317 62.807 63.100 0.041 0.000 0.780 439 P CB 0.852 32.559 31.700 0.012 0.000 0.898 440 S N 1.016 116.742 115.700 0.044 0.000 2.655 440 S HA 0.169 4.640 4.470 0.001 0.000 0.265 440 S C 1.050 175.708 174.600 0.098 0.000 1.240 440 S CA -0.432 57.818 58.200 0.082 0.000 0.986 440 S CB 0.058 63.300 63.200 0.070 0.000 0.985 440 S HN 0.352 nan 8.310 nan 0.000 0.562 441 F N 1.702 121.645 119.950 -0.012 0.000 2.102 441 F HA 0.041 4.569 4.527 0.001 0.000 0.298 441 F C 2.935 178.708 175.800 -0.045 0.000 1.105 441 F CA 2.434 60.419 58.000 -0.024 0.000 1.239 441 F CB -1.102 37.889 39.000 -0.014 0.000 0.991 441 F HN 0.883 nan 8.300 nan 0.000 0.474 442 E N 0.056 120.327 120.200 0.119 0.000 2.047 442 E HA -0.203 4.148 4.350 0.001 0.000 0.191 442 E C 1.826 178.387 176.600 -0.065 0.000 0.987 442 E CA 1.573 57.987 56.400 0.022 0.000 0.799 442 E CB -1.220 28.509 29.700 0.048 0.000 0.752 442 E HN 0.444 nan 8.360 nan 0.000 0.449 443 D N 0.102 120.470 120.400 -0.053 0.000 2.204 443 D HA -0.204 4.437 4.640 0.001 0.000 0.189 443 D C 1.925 178.120 176.300 -0.176 0.000 1.006 443 D CA 1.953 55.897 54.000 -0.094 0.000 0.855 443 D CB -0.205 40.556 40.800 -0.065 0.000 0.946 443 D HN 0.311 nan 8.370 nan 0.000 0.448 444 M N -0.232 119.236 119.600 -0.220 0.000 2.254 444 M HA -0.028 4.452 4.480 0.001 0.000 0.265 444 M C 2.162 178.242 176.300 -0.367 0.000 1.066 444 M CA 0.811 55.914 55.300 -0.328 0.000 1.123 444 M CB -0.747 31.656 32.600 -0.329 0.000 1.388 444 M HN 0.015 nan 8.290 nan 0.000 0.425 445 R N 0.498 120.790 120.500 -0.347 0.000 2.075 445 R HA -0.195 4.146 4.340 0.001 0.000 0.232 445 R C 2.211 178.376 176.300 -0.225 0.000 1.126 445 R CA 1.731 57.644 56.100 -0.311 0.000 0.963 445 R CB -0.037 30.099 30.300 -0.272 0.000 0.858 445 R HN 0.119 nan 8.270 nan 0.000 0.435 446 K N -0.038 120.252 120.400 -0.184 0.000 2.032 446 K HA -0.105 4.215 4.320 0.001 0.000 0.209 446 K C 1.747 178.245 176.600 -0.170 0.000 1.048 446 K CA 1.769 57.970 56.287 -0.144 0.000 0.927 446 K CB -0.338 32.093 32.500 -0.115 0.000 0.712 446 K HN 0.048 nan 8.250 nan 0.000 0.441 447 V N -0.263 119.513 119.914 -0.230 0.000 2.346 447 V HA -0.141 3.980 4.120 0.001 0.000 0.244 447 V C 2.222 178.141 176.094 -0.292 0.000 1.037 447 V CA 1.481 63.619 62.300 -0.269 0.000 1.029 447 V CB 0.044 31.652 31.823 -0.359 0.000 0.663 447 V HN 0.189 nan 8.190 nan 0.000 0.454 448 V N -1.332 118.365 119.914 -0.361 0.000 2.407 448 V HA -0.201 3.920 4.120 0.001 0.000 0.245 448 V C 2.341 178.330 176.094 -0.177 0.000 1.041 448 V CA 2.092 64.226 62.300 -0.276 0.000 1.040 448 V CB -0.364 31.258 31.823 -0.335 0.000 0.671 448 V HN 0.604 nan 8.190 nan 0.000 0.455 449 C N -1.304 117.880 119.300 -0.193 0.000 2.568 449 C HA 0.104 4.565 4.460 0.001 0.000 0.284 449 C C 2.643 177.574 174.990 -0.099 0.000 1.338 449 C CA 0.252 59.181 59.018 -0.147 0.000 1.724 449 C CB -0.131 27.510 27.740 -0.164 0.000 2.131 449 C HN 0.364 nan 8.230 nan 0.000 0.513 450 V N 1.559 121.412 119.914 -0.102 0.000 2.249 450 V HA -0.131 3.989 4.120 0.001 0.000 0.239 450 V C 1.955 178.010 176.094 -0.065 0.000 1.038 450 V CA 2.154 64.410 62.300 -0.074 0.000 1.005 450 V CB -0.795 30.986 31.823 -0.071 0.000 0.646 450 V HN 0.411 nan 8.190 nan 0.000 0.455 451 D N -0.617 119.735 120.400 -0.079 0.000 2.309 451 D HA -0.126 4.514 4.640 0.001 0.000 0.212 451 D C 1.463 177.730 176.300 -0.055 0.000 0.968 451 D CA 0.655 54.614 54.000 -0.067 0.000 0.882 451 D CB -0.267 40.484 40.800 -0.082 0.000 0.918 451 D HN 0.546 nan 8.370 nan 0.000 0.503 452 Q N -0.013 119.752 119.800 -0.060 0.000 2.478 452 Q HA -0.192 4.149 4.340 0.001 0.000 0.286 452 Q C -0.725 175.267 176.000 -0.013 0.000 1.299 452 Q CA 0.286 56.075 55.803 -0.023 0.000 0.826 452 Q CB -0.607 28.131 28.738 -0.001 0.000 1.199 452 Q HN 0.332 nan 8.270 nan 0.000 0.451 453 Q N 0.412 120.186 119.800 -0.043 0.000 2.312 453 Q HA 0.465 4.805 4.340 0.001 0.000 0.236 453 Q C 0.090 176.091 176.000 0.002 0.000 0.965 453 Q CA 0.032 55.815 55.803 -0.032 0.000 0.894 453 Q CB 1.191 29.895 28.738 -0.056 0.000 1.225 453 Q HN 0.222 nan 8.270 nan 0.000 0.478 454 R N 0.585 121.027 120.500 -0.097 0.000 2.739 454 R HA 0.509 4.849 4.340 0.001 0.000 0.271 454 R C -2.558 173.372 176.300 -0.616 0.000 1.010 454 R CA -2.100 53.751 56.100 -0.415 0.000 0.897 454 R CB 0.471 30.508 30.300 -0.438 0.000 1.236 454 R HN 0.415 nan 8.270 nan 0.000 0.466 455 P HA 0.111 nan 4.420 nan 0.000 0.269 455 P C -0.581 176.434 177.300 -0.474 0.000 1.209 455 P CA -0.153 62.267 63.100 -1.134 0.000 0.776 455 P CB 0.432 30.852 31.700 -2.133 0.000 0.876 456 N N 2.191 120.758 118.700 -0.222 0.000 2.520 456 N HA 0.122 4.862 4.740 0.001 0.000 0.273 456 N C -0.242 175.311 175.510 0.072 0.000 1.155 456 N CA -0.032 53.007 53.050 -0.017 0.000 0.967 456 N CB 0.159 38.635 38.487 -0.019 0.000 1.092 456 N HN 0.220 nan 8.380 nan 0.000 0.457 457 I N 3.782 124.322 120.570 -0.050 0.000 2.301 457 I HA 0.249 4.420 4.170 0.001 0.000 0.292 457 I C -1.806 174.000 176.117 -0.518 0.000 1.046 457 I CA -2.515 58.548 61.300 -0.396 0.000 1.282 457 I CB -0.228 37.681 38.000 -0.151 0.000 1.409 457 I HN 0.163 nan 8.210 nan 0.000 0.484 458 P HA 0.010 nan 4.420 nan 0.000 0.264 458 P C 1.090 178.137 177.300 -0.422 0.000 1.179 458 P CA 0.107 62.827 63.100 -0.633 0.000 0.763 458 P CB 0.723 31.928 31.700 -0.825 0.000 0.806 459 N N 2.952 121.577 118.700 -0.125 0.000 2.166 459 N HA -0.189 4.552 4.740 0.001 0.000 0.186 459 N C 1.534 177.100 175.510 0.093 0.000 1.019 459 N CA 1.148 54.237 53.050 0.066 0.000 0.856 459 N CB 0.123 38.654 38.487 0.073 0.000 0.993 459 N HN 0.354 nan 8.380 nan 0.000 0.426 460 R N -0.610 119.917 120.500 0.044 0.000 2.241 460 R HA -0.082 4.259 4.340 0.001 0.000 0.224 460 R C 1.588 178.014 176.300 0.211 0.000 1.101 460 R CA 1.123 57.297 56.100 0.123 0.000 0.995 460 R CB -0.980 29.388 30.300 0.113 0.000 0.870 460 R HN 0.232 nan 8.270 nan 0.000 0.463 461 W N 0.156 121.361 121.300 -0.158 0.000 2.402 461 W HA 0.080 4.740 4.660 0.001 0.000 0.286 461 W C 0.890 177.237 176.519 -0.287 0.000 1.221 461 W CA 0.017 57.192 57.345 -0.285 0.000 1.257 461 W CB -0.682 28.504 29.460 -0.456 0.000 1.120 461 W HN 0.039 nan 8.180 nan 0.000 0.551 462 F N 0.033 120.111 119.950 0.213 0.000 2.816 462 F HA 0.011 4.539 4.527 0.001 0.000 0.302 462 F C 1.578 177.425 175.800 0.079 0.000 1.178 462 F CA 0.576 58.646 58.000 0.118 0.000 1.421 462 F CB -0.692 38.357 39.000 0.081 0.000 1.114 462 F HN -0.281 nan 8.300 nan 0.000 0.573 463 S N -1.527 114.297 115.700 0.206 0.000 2.650 463 S HA 0.066 4.537 4.470 0.001 0.000 0.240 463 S C -0.141 174.507 174.600 0.080 0.000 1.007 463 S CA -0.342 57.935 58.200 0.128 0.000 0.984 463 S CB 0.241 63.503 63.200 0.104 0.000 0.910 463 S HN 0.276 nan 8.310 nan 0.000 0.509 464 D N 0.827 121.268 120.400 0.069 0.000 2.879 464 D HA 0.283 4.924 4.640 0.001 0.000 0.236 464 D C -2.567 173.738 176.300 0.008 0.000 1.171 464 D CA -1.925 52.084 54.000 0.015 0.000 0.868 464 D CB 2.567 43.348 40.800 -0.031 0.000 1.598 464 D HN -0.224 nan 8.370 nan 0.000 0.497 465 P HA -0.059 nan 4.420 nan 0.000 0.215 465 P C 1.329 178.614 177.300 -0.026 0.000 1.157 465 P CA 1.296 64.399 63.100 0.005 0.000 0.859 465 P CB 0.297 31.999 31.700 0.003 0.000 0.786 466 T N 0.252 114.770 114.554 -0.061 0.000 2.607 466 T HA -0.161 4.190 4.350 0.001 0.000 0.267 466 T C 1.785 176.395 174.700 -0.150 0.000 1.049 466 T CA 1.354 63.395 62.100 -0.098 0.000 1.162 466 T CB -1.139 67.659 68.868 -0.117 0.000 0.863 466 T HN 0.048 nan 8.240 nan 0.000 0.424 467 L N 0.602 121.697 121.223 -0.213 0.000 2.201 467 L HA -0.087 4.253 4.340 0.001 0.000 0.212 467 L C 2.878 179.631 176.870 -0.195 0.000 1.105 467 L CA 0.997 55.629 54.840 -0.347 0.000 0.775 467 L CB -0.864 40.876 42.059 -0.532 0.000 0.913 467 L HN 0.300 nan 8.230 nan 0.000 0.440 468 T N -1.348 113.160 114.554 -0.077 0.000 2.821 468 T HA -0.143 4.207 4.350 0.001 0.000 0.267 468 T C 2.154 176.872 174.700 0.031 0.000 1.046 468 T CA 1.611 63.727 62.100 0.027 0.000 1.139 468 T CB -0.019 68.939 68.868 0.149 0.000 0.871 468 T HN 0.251 nan 8.240 nan 0.000 0.454 469 S N 1.008 116.701 115.700 -0.012 0.000 2.406 469 S HA 0.125 4.596 4.470 0.001 0.000 0.228 469 S C 1.973 176.545 174.600 -0.047 0.000 1.020 469 S CA 0.639 58.831 58.200 -0.014 0.000 0.965 469 S CB -0.279 62.907 63.200 -0.023 0.000 0.798 469 S HN 0.372 nan 8.310 nan 0.000 0.488 470 L N 0.958 122.119 121.223 -0.104 0.000 2.109 470 L HA -0.021 4.320 4.340 0.001 0.000 0.207 470 L C 2.802 179.602 176.870 -0.118 0.000 1.086 470 L CA 1.003 55.758 54.840 -0.141 0.000 0.760 470 L CB -0.776 41.136 42.059 -0.246 0.000 0.910 470 L HN 0.295 nan 8.230 nan 0.000 0.437 471 A N 0.539 123.322 122.820 -0.062 0.000 1.883 471 A HA -0.229 4.092 4.320 0.001 0.000 0.217 471 A C 2.351 179.926 177.584 -0.015 0.000 1.186 471 A CA 1.712 53.767 52.037 0.029 0.000 0.624 471 A CB -0.373 18.646 19.000 0.031 0.000 0.822 471 A HN 0.305 nan 8.150 nan 0.000 0.444 472 K N -0.448 119.962 120.400 0.018 0.000 2.032 472 K HA -0.109 4.211 4.320 0.001 0.000 0.209 472 K C 1.976 178.524 176.600 -0.087 0.000 1.048 472 K CA 1.426 57.714 56.287 0.002 0.000 0.927 472 K CB -0.518 32.007 32.500 0.041 0.000 0.712 472 K HN 0.491 nan 8.250 nan 0.000 0.441 473 L N 0.691 121.857 121.223 -0.095 0.000 1.990 473 L HA -0.249 4.092 4.340 0.001 0.000 0.213 473 L C 2.712 179.419 176.870 -0.273 0.000 1.072 473 L CA 1.461 56.229 54.840 -0.120 0.000 0.755 473 L CB -0.408 41.614 42.059 -0.060 0.000 0.889 473 L HN 0.261 nan 8.230 nan 0.000 0.432 474 M N -0.577 118.781 119.600 -0.402 0.000 2.089 474 M HA -0.290 4.191 4.480 0.001 0.000 0.257 474 M C 2.315 177.914 176.300 -1.168 0.000 1.071 474 M CA 1.899 56.658 55.300 -0.903 0.000 1.096 474 M CB -0.417 31.608 32.600 -0.959 0.000 1.330 474 M HN 0.137 nan 8.290 nan 0.000 0.403 475 K N 0.050 120.055 120.400 -0.658 0.000 2.063 475 K HA -0.180 4.141 4.320 0.001 0.000 0.208 475 K C 1.550 177.785 176.600 -0.609 0.000 1.048 475 K CA 1.409 57.444 56.287 -0.421 0.000 0.928 475 K CB -0.332 32.066 32.500 -0.170 0.000 0.713 475 K HN 0.548 nan 8.250 nan 0.000 0.442 476 E N -0.087 119.794 120.200 -0.532 0.000 2.502 476 E HA -0.041 4.310 4.350 0.001 0.000 0.194 476 E C 1.532 177.983 176.600 -0.248 0.000 1.062 476 E CA 0.138 56.215 56.400 -0.539 0.000 0.867 476 E CB 0.063 29.713 29.700 -0.083 0.000 0.888 476 E HN 0.290 nan 8.360 nan 0.000 0.510 477 C N 0.064 119.181 119.300 -0.305 0.000 2.563 477 C HA 0.036 4.497 4.460 0.001 0.000 0.268 477 C C 1.114 176.158 174.990 0.090 0.000 1.365 477 C CA -0.368 58.583 59.018 -0.112 0.000 1.754 477 C CB -0.668 26.958 27.740 -0.191 0.000 1.932 477 C HN 0.566 nan 8.230 nan 0.000 0.536 478 W N -0.608 120.624 121.300 -0.113 0.000 2.966 478 W HA 0.383 5.043 4.660 0.001 0.000 0.406 478 W C 0.031 176.672 176.519 0.203 0.000 1.027 478 W CA -1.475 55.855 57.345 -0.025 0.000 1.930 478 W CB -1.333 27.966 29.460 -0.270 0.000 1.144 478 W HN 0.251 nan 8.180 nan 0.000 0.626 479 Y N 1.405 121.942 120.300 0.395 0.000 2.702 479 Y HA -0.105 4.445 4.550 0.001 0.000 0.336 479 Y C 2.061 178.131 175.900 0.284 0.000 1.235 479 Y CA 0.801 59.069 58.100 0.281 0.000 1.492 479 Y CB 0.398 38.965 38.460 0.178 0.000 1.308 479 Y HN 0.017 nan 8.280 nan 0.000 0.589 480 Q N 1.404 121.424 119.800 0.366 0.000 2.369 480 Q HA -0.117 4.224 4.340 0.001 0.000 0.206 480 Q C 0.182 176.258 176.000 0.128 0.000 0.963 480 Q CA 0.506 56.431 55.803 0.203 0.000 0.894 480 Q CB 0.085 28.897 28.738 0.124 0.000 0.965 480 Q HN 0.538 nan 8.270 nan 0.000 0.475 481 N N 0.411 119.198 118.700 0.144 0.000 2.406 481 N HA 0.093 4.834 4.740 0.001 0.000 0.251 481 N C -2.251 173.320 175.510 0.103 0.000 1.069 481 N CA -1.969 51.124 53.050 0.073 0.000 0.947 481 N CB 1.437 39.933 38.487 0.015 0.000 1.111 481 N HN -0.039 nan 8.380 nan 0.000 0.497 482 P HA -0.022 nan 4.420 nan 0.000 0.220 482 P C 0.909 178.248 177.300 0.064 0.000 1.148 482 P CA 0.938 64.085 63.100 0.079 0.000 0.803 482 P CB 0.340 32.044 31.700 0.007 0.000 0.782 483 S N 0.044 115.758 115.700 0.023 0.000 2.399 483 S HA -0.106 4.365 4.470 0.001 0.000 0.231 483 S C 2.038 176.645 174.600 0.012 0.000 1.022 483 S CA 1.246 59.449 58.200 0.005 0.000 0.983 483 S CB -0.977 62.212 63.200 -0.017 0.000 0.803 483 S HN 0.178 nan 8.310 nan 0.000 0.480 484 A N 1.459 124.280 122.820 0.002 0.000 2.119 484 A HA 0.056 4.377 4.320 0.001 0.000 0.217 484 A C 1.189 178.847 177.584 0.124 0.000 1.153 484 A CA 0.398 52.388 52.037 -0.078 0.000 0.692 484 A CB -0.185 18.596 19.000 -0.366 0.000 0.799 484 A HN 0.366 nan 8.150 nan 0.000 0.458 485 R N -0.246 120.398 120.500 0.239 0.000 2.594 485 R HA 0.399 4.740 4.340 0.001 0.000 0.272 485 R C -0.257 176.152 176.300 0.182 0.000 1.074 485 R CA -0.375 55.907 56.100 0.303 0.000 1.105 485 R CB 0.360 30.818 30.300 0.263 0.000 1.008 485 R HN 0.360 nan 8.270 nan 0.000 0.472 486 L N 1.185 122.505 121.223 0.161 0.000 2.479 486 L HA 0.054 4.395 4.340 0.001 0.000 0.270 486 L C 1.139 178.046 176.870 0.062 0.000 1.236 486 L CA 0.180 55.074 54.840 0.089 0.000 0.823 486 L CB 0.180 42.270 42.059 0.053 0.000 1.098 486 L HN 0.756 nan 8.230 nan 0.000 0.500 487 T N -1.921 112.655 114.554 0.036 0.000 2.927 487 T HA 0.472 4.823 4.350 0.001 0.000 0.281 487 T C 0.909 175.596 174.700 -0.021 0.000 0.998 487 T CA -0.271 61.849 62.100 0.033 0.000 1.019 487 T CB 1.684 70.575 68.868 0.038 0.000 1.061 487 T HN 0.616 nan 8.240 nan 0.000 0.518 488 A N 0.749 123.562 122.820 -0.012 0.000 1.902 488 A HA 0.021 4.342 4.320 0.001 0.000 0.217 488 A C 2.121 179.627 177.584 -0.130 0.000 1.181 488 A CA 1.384 53.327 52.037 -0.157 0.000 0.623 488 A CB -1.015 17.865 19.000 -0.200 0.000 0.818 488 A HN 0.769 nan 8.150 nan 0.000 0.443 489 L N -0.298 120.898 121.223 -0.046 0.000 2.046 489 L HA -0.092 4.249 4.340 0.001 0.000 0.208 489 L C 2.353 179.204 176.870 -0.031 0.000 1.077 489 L CA 2.411 57.233 54.840 -0.030 0.000 0.747 489 L CB -0.819 41.242 42.059 0.003 0.000 0.896 489 L HN 0.397 nan 8.230 nan 0.000 0.432 490 R N -0.211 120.275 120.500 -0.023 0.000 2.092 490 R HA -0.064 4.277 4.340 0.001 0.000 0.231 490 R C 2.161 178.441 176.300 -0.033 0.000 1.119 490 R CA 1.743 57.835 56.100 -0.014 0.000 0.970 490 R CB -0.645 29.658 30.300 0.004 0.000 0.864 490 R HN 0.509 nan 8.270 nan 0.000 0.440 491 I N 0.408 120.933 120.570 -0.075 0.000 2.202 491 I HA -0.246 3.924 4.170 0.001 0.000 0.242 491 I C 2.445 178.513 176.117 -0.081 0.000 1.091 491 I CA 1.395 62.636 61.300 -0.098 0.000 1.368 491 I CB -0.341 37.519 38.000 -0.233 0.000 1.058 491 I HN 0.221 nan 8.210 nan 0.000 0.410 492 K N 1.686 122.024 120.400 -0.103 0.000 2.032 492 K HA -0.282 4.039 4.320 0.001 0.000 0.209 492 K C 2.516 179.103 176.600 -0.023 0.000 1.048 492 K CA 2.402 58.653 56.287 -0.060 0.000 0.927 492 K CB -0.172 32.292 32.500 -0.059 0.000 0.712 492 K HN 0.208 nan 8.250 nan 0.000 0.441 493 K N 0.520 120.909 120.400 -0.019 0.000 2.009 493 K HA -0.153 4.168 4.320 0.001 0.000 0.210 493 K C 2.151 178.750 176.600 -0.003 0.000 1.049 493 K CA 2.397 58.681 56.287 -0.005 0.000 0.929 493 K CB -1.771 30.729 32.500 -0.001 0.000 0.714 493 K HN 0.459 nan 8.250 nan 0.000 0.440 494 T N 1.483 116.034 114.554 -0.004 0.000 2.635 494 T HA -0.133 4.218 4.350 0.001 0.000 0.267 494 T C 2.060 176.760 174.700 -0.000 0.000 1.040 494 T CA 1.628 63.728 62.100 -0.000 0.000 1.156 494 T CB -0.356 68.513 68.868 0.001 0.000 0.863 494 T HN 0.361 nan 8.240 nan 0.000 0.430 495 L N 0.574 121.798 121.223 0.001 0.000 2.131 495 L HA -0.104 4.237 4.340 0.001 0.000 0.210 495 L C 2.871 179.741 176.870 -0.000 0.000 1.092 495 L CA 1.094 55.937 54.840 0.005 0.000 0.759 495 L CB -0.914 41.160 42.059 0.024 0.000 0.903 495 L HN 0.297 nan 8.230 nan 0.000 0.435 496 T N -0.682 113.872 114.554 0.001 0.000 2.867 496 T HA -0.148 4.202 4.350 0.001 0.000 0.268 496 T C 1.905 176.604 174.700 -0.001 0.000 1.057 496 T CA 1.064 63.164 62.100 0.000 0.000 1.136 496 T CB 0.004 68.874 68.868 0.004 0.000 0.874 496 T HN 0.294 nan 8.240 nan 0.000 0.466 497 K N 0.225 120.624 120.400 -0.001 0.000 2.103 497 K HA 0.060 4.380 4.320 0.001 0.000 0.204 497 K C 0.562 177.159 176.600 -0.005 0.000 1.052 497 K CA 0.373 56.659 56.287 -0.001 0.000 0.945 497 K CB -0.031 32.471 32.500 0.002 0.000 0.722 497 K HN 0.218 nan 8.250 nan 0.000 0.443 498 I N 2.798 123.363 120.570 -0.009 0.000 2.880 498 I HA -0.127 4.044 4.170 0.001 0.000 0.296 498 I C 0.681 176.787 176.117 -0.019 0.000 1.220 498 I CA 0.522 61.813 61.300 -0.016 0.000 1.435 498 I CB -0.138 37.846 38.000 -0.026 0.000 1.339 498 I HN 0.114 nan 8.210 nan 0.000 0.583 499 D N 0.000 120.388 120.400 -0.021 0.000 6.856 499 D HA 0.000 4.641 4.640 0.001 0.000 0.175 499 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 499 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 499 D HN 0.000 nan 8.370 nan 0.000 0.683