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 2wou_1_A DATA FIRST_RESID 198 DATA SEQUENCE GGTIARTIVL QESIGKGRFG EVWRGKWRGE EVAVKIFSSR EERSWFREAE DATA SEQUENCE IYQTVMLRHE NILGFIAADN KDNGTWTQLW LVSDYHEHGS LFDYLNRYTV DATA SEQUENCE TVEGMIKLAL STASGLAHLH MEIVGTQGKP AIAHRDLKSK NILVKKNGTC DATA SEQUENCE CIADLGLAVR HDSATDTIDI APNHRVGTKR YMAPEVLDDS INMKHFESFK DATA SEQUENCE RADIYAMGLV FWEIARRCSI GGIHEDYQLP YYDLVPSDPS VEEMRKVVCE DATA SEQUENCE QKLRPNIPNR WQSCEALRVM AKIMRECWYA NGAARLTALR IKKTLSQLS 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 4.217 3.960 0.429 0.000 0.244 198 G C 0.000 174.890 174.900 -0.017 0.000 0.946 198 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 199 G N -1.222 107.558 108.800 -0.034 0.000 2.559 199 G HA2 0.465 4.682 3.960 0.429 0.000 0.235 199 G HA3 0.465 4.682 3.960 0.429 0.000 0.235 199 G C 1.134 176.030 174.900 -0.006 0.000 1.266 199 G CA 0.982 46.063 45.100 -0.032 0.000 0.847 199 G HN 1.549 nan 8.290 nan 0.000 0.583 200 T N -1.129 113.440 114.554 0.025 0.000 3.054 200 T HA 0.296 4.903 4.350 0.429 0.000 0.255 200 T C 1.314 176.106 174.700 0.153 0.000 1.035 200 T CA -0.138 62.026 62.100 0.108 0.000 0.941 200 T CB 0.030 68.981 68.868 0.138 0.000 1.026 200 T HN 0.255 nan 8.240 nan 0.000 0.533 201 I N 1.224 121.778 120.570 -0.026 0.000 5.140 201 I HA 0.474 4.901 4.170 0.429 0.000 0.235 201 I C 2.767 178.731 176.117 -0.253 0.000 0.959 201 I CA 0.562 61.728 61.300 -0.224 0.000 1.873 201 I CB -1.287 36.547 38.000 -0.276 0.000 1.501 201 I HN 0.245 nan 8.210 nan 0.000 0.467 202 A N 0.965 123.583 122.820 -0.337 0.000 1.940 202 A HA -0.216 4.362 4.320 0.429 0.000 0.219 202 A C 2.400 179.674 177.584 -0.515 0.000 1.176 202 A CA 1.820 53.457 52.037 -0.666 0.000 0.631 202 A CB -0.825 17.381 19.000 -1.323 0.000 0.814 202 A HN 0.455 nan 8.150 nan 0.000 0.446 203 R N -0.154 120.147 120.500 -0.332 0.000 2.117 203 R HA -0.171 4.426 4.340 0.429 0.000 0.243 203 R C 1.733 177.977 176.300 -0.092 0.000 1.143 203 R CA 2.121 58.098 56.100 -0.205 0.000 0.968 203 R CB -0.410 29.810 30.300 -0.132 0.000 0.863 203 R HN 0.640 nan 8.270 nan 0.000 0.444 204 T N -2.509 112.044 114.554 -0.001 0.000 3.105 204 T HA 0.314 4.921 4.350 0.429 0.000 0.253 204 T C 0.743 175.562 174.700 0.199 0.000 1.047 204 T CA -0.357 61.812 62.100 0.115 0.000 0.944 204 T CB 0.020 69.020 68.868 0.219 0.000 1.016 204 T HN 0.017 nan 8.240 nan 0.000 0.544 205 I N 1.999 122.650 120.570 0.135 0.000 2.353 205 I HA 0.395 4.822 4.170 0.429 0.000 0.293 205 I C -0.550 175.672 176.117 0.176 0.000 0.992 205 I CA -1.125 60.304 61.300 0.214 0.000 1.268 205 I CB 1.892 40.062 38.000 0.283 0.000 1.387 205 I HN -0.057 nan 8.210 nan 0.000 0.478 206 V N 7.539 127.539 119.914 0.143 0.000 2.347 206 V HA 0.326 4.703 4.120 0.429 0.000 0.280 206 V C 0.212 176.347 176.094 0.068 0.000 1.021 206 V CA -0.643 61.709 62.300 0.087 0.000 0.847 206 V CB 1.282 33.141 31.823 0.060 0.000 0.990 206 V HN 0.468 nan 8.190 nan 0.000 0.444 207 L N 4.716 125.954 121.223 0.025 0.000 2.380 207 L HA 0.333 4.930 4.340 0.429 0.000 0.273 207 L C 0.985 177.898 176.870 0.072 0.000 1.138 207 L CA 0.236 55.071 54.840 -0.010 0.000 0.832 207 L CB 0.824 42.723 42.059 -0.267 0.000 1.124 207 L HN 0.724 nan 8.230 nan 0.000 0.454 208 Q N 1.125 121.010 119.800 0.143 0.000 2.477 208 Q HA 0.193 4.790 4.340 0.429 0.000 0.252 208 Q C -0.102 176.005 176.000 0.178 0.000 0.869 208 Q CA 0.195 56.072 55.803 0.124 0.000 0.969 208 Q CB 1.315 30.081 28.738 0.046 0.000 1.144 208 Q HN 0.602 nan 8.270 nan 0.000 0.577 209 E N 0.586 120.914 120.200 0.214 0.000 2.291 209 E HA 0.236 4.843 4.350 0.429 0.000 0.276 209 E C -1.533 174.983 176.600 -0.139 0.000 0.896 209 E CA -0.279 56.156 56.400 0.059 0.000 0.774 209 E CB 1.967 31.654 29.700 -0.022 0.000 1.227 209 E HN -0.039 nan 8.360 nan 0.000 0.413 210 S N 5.204 120.565 115.700 -0.564 0.000 2.488 210 S HA 0.144 4.871 4.470 0.429 0.000 0.278 210 S C 1.084 175.335 174.600 -0.581 0.000 1.259 210 S CA -0.475 57.013 58.200 -1.188 0.000 1.061 210 S CB 0.247 62.759 63.200 -1.147 0.000 0.910 210 S HN 0.543 nan 8.310 nan 0.000 0.491 211 I N 4.034 124.290 120.570 -0.524 0.000 2.927 211 I HA 0.338 4.765 4.170 0.429 0.000 0.268 211 I C 1.450 177.440 176.117 -0.212 0.000 1.153 211 I CA 1.082 62.237 61.300 -0.242 0.000 1.459 211 I CB -1.124 36.807 38.000 -0.115 0.000 1.149 211 I HN 0.870 nan 8.210 nan 0.000 0.443 212 G N 0.303 108.933 108.800 -0.284 0.000 2.353 212 G HA2 -0.001 4.217 3.960 0.429 0.000 0.308 212 G HA3 -0.001 4.217 3.960 0.429 0.000 0.308 212 G C -1.099 173.706 174.900 -0.159 0.000 1.418 212 G CA -0.857 44.125 45.100 -0.195 0.000 0.966 212 G HN -0.150 nan 8.290 nan 0.000 0.638 213 K N 0.082 120.413 120.400 -0.115 0.000 2.284 213 K HA 0.668 5.246 4.320 0.429 0.000 0.287 213 K C 1.006 177.557 176.600 -0.082 0.000 1.081 213 K CA 0.093 56.327 56.287 -0.089 0.000 0.910 213 K CB 0.942 33.402 32.500 -0.067 0.000 1.088 213 K HN 1.350 nan 8.250 nan 0.000 0.478 214 G N 0.497 109.247 108.800 -0.083 0.000 2.525 214 G HA2 0.135 4.352 3.960 0.429 0.000 0.287 214 G HA3 0.135 4.352 3.960 0.429 0.000 0.287 214 G C 0.944 175.772 174.900 -0.120 0.000 1.350 214 G CA -0.440 44.615 45.100 -0.075 0.000 1.039 214 G HN 0.660 nan 8.290 nan 0.000 0.513 215 R N -1.275 119.135 120.500 -0.149 0.000 2.094 215 R HA -0.083 4.514 4.340 0.429 0.000 0.239 215 R C -0.265 175.668 176.300 -0.612 0.000 1.137 215 R CA 1.194 57.078 56.100 -0.359 0.000 0.943 215 R CB -0.272 29.843 30.300 -0.308 0.000 0.850 215 R HN 0.278 nan 8.270 nan 0.000 0.433 216 F N -0.798 119.193 119.950 0.069 0.000 2.539 216 F HA 0.523 5.307 4.527 0.428 0.000 0.318 216 F C 0.085 175.743 175.800 -0.237 0.000 1.135 216 F CA -0.101 57.946 58.000 0.079 0.000 0.915 216 F CB 2.307 41.533 39.000 0.376 0.000 1.176 216 F HN 0.400 nan 8.300 nan 0.000 0.440 217 G N 2.166 110.726 108.800 -0.400 0.000 3.067 217 G HA2 -0.068 4.149 3.960 0.429 0.000 0.686 217 G HA3 -0.068 4.149 3.960 0.429 0.000 0.686 217 G C -1.232 173.484 174.900 -0.307 0.000 1.119 217 G CA -1.085 43.504 45.100 -0.851 0.000 0.790 217 G HN 0.789 nan 8.290 nan 0.000 0.605 218 E N 0.435 120.520 120.200 -0.191 0.000 2.249 218 E HA 0.537 5.144 4.350 0.429 0.000 0.280 218 E C 0.312 176.912 176.600 -0.001 0.000 1.016 218 E CA -0.752 55.622 56.400 -0.043 0.000 0.830 218 E CB 1.303 31.074 29.700 0.119 0.000 1.081 218 E HN 0.458 nan 8.360 nan 0.000 0.395 219 V N 4.805 124.668 119.914 -0.086 0.000 2.472 219 V HA 0.355 4.732 4.120 0.429 0.000 0.290 219 V C -0.748 175.234 176.094 -0.187 0.000 1.037 219 V CA -0.467 61.801 62.300 -0.052 0.000 0.908 219 V CB 0.672 32.466 31.823 -0.047 0.000 0.985 219 V HN 0.655 nan 8.190 nan 0.000 0.454 220 W N 2.658 123.871 121.300 -0.146 0.000 2.962 220 W HA 0.683 5.601 4.660 0.430 0.000 0.341 220 W C -0.047 176.368 176.519 -0.174 0.000 1.155 220 W CA -0.813 56.440 57.345 -0.154 0.000 1.165 220 W CB 1.610 30.945 29.460 -0.209 0.000 1.435 220 W HN 0.399 nan 8.180 nan 0.000 0.546 221 R N 1.424 121.942 120.500 0.030 0.000 2.346 221 R HA 0.773 5.370 4.340 0.429 0.000 0.311 221 R C -0.036 176.214 176.300 -0.083 0.000 0.983 221 R CA -0.185 55.788 56.100 -0.211 0.000 0.880 221 R CB 0.695 30.726 30.300 -0.448 0.000 1.100 221 R HN 0.715 nan 8.270 nan 0.000 0.453 222 G N 2.328 111.059 108.800 -0.114 0.000 2.949 222 G HA2 0.381 4.599 3.960 0.429 0.000 0.285 222 G HA3 0.381 4.599 3.960 0.429 0.000 0.285 222 G C -1.637 173.264 174.900 0.002 0.000 1.395 222 G CA -0.689 44.398 45.100 -0.022 0.000 0.901 222 G HN 0.472 nan 8.290 nan 0.000 0.519 223 K N -0.619 119.824 120.400 0.072 0.000 2.397 223 K HA 0.477 5.054 4.320 0.429 0.000 0.253 223 K C -2.052 174.683 176.600 0.225 0.000 0.932 223 K CA -0.740 55.613 56.287 0.109 0.000 0.795 223 K CB 2.084 34.623 32.500 0.065 0.000 1.159 223 K HN 0.423 nan 8.250 nan 0.000 0.424 224 W N 5.451 126.756 121.300 0.008 0.000 2.463 224 W HA 0.356 5.269 4.660 0.422 0.000 0.316 224 W C -0.675 175.847 176.519 0.005 0.000 1.004 224 W CA -0.976 56.378 57.345 0.015 0.000 1.309 224 W CB 0.611 30.084 29.460 0.020 0.000 1.288 224 W HN 0.735 nan 8.180 nan 0.000 0.423 225 R N 4.452 124.861 120.500 -0.153 0.000 3.158 225 R HA -0.195 4.403 4.340 0.429 0.000 0.244 225 R C 1.248 177.458 176.300 -0.150 0.000 0.900 225 R CA 1.418 57.376 56.100 -0.237 0.000 0.618 225 R CB -1.438 28.577 30.300 -0.474 0.000 1.061 225 R HN 1.268 nan 8.270 nan 0.000 0.471 226 G N -0.966 107.803 108.800 -0.053 0.000 2.267 226 G HA2 -0.361 3.856 3.960 0.429 0.000 0.257 226 G HA3 -0.361 3.856 3.960 0.429 0.000 0.257 226 G C 0.055 174.951 174.900 -0.007 0.000 0.998 226 G CA 0.544 45.627 45.100 -0.029 0.000 0.620 226 G HN 0.497 nan 8.290 nan 0.000 0.529 227 E N 1.012 121.213 120.200 0.002 0.000 2.231 227 E HA 0.388 4.995 4.350 0.429 0.000 0.277 227 E C -0.287 176.368 176.600 0.092 0.000 0.999 227 E CA -0.718 55.706 56.400 0.041 0.000 0.827 227 E CB 0.682 30.402 29.700 0.034 0.000 1.101 227 E HN 0.240 nan 8.360 nan 0.000 0.393 228 E N 1.775 122.023 120.200 0.079 0.000 2.376 228 E HA 0.120 4.727 4.350 0.429 0.000 0.266 228 E C -0.163 176.496 176.600 0.098 0.000 1.009 228 E CA -0.032 56.401 56.400 0.055 0.000 0.902 228 E CB 0.968 30.716 29.700 0.081 0.000 0.972 228 E HN 0.299 nan 8.360 nan 0.000 0.439 229 V N -1.323 118.617 119.914 0.044 0.000 3.102 229 V HA 0.926 5.303 4.120 0.429 0.000 0.312 229 V C -0.516 175.568 176.094 -0.018 0.000 1.135 229 V CA -1.243 61.096 62.300 0.065 0.000 1.022 229 V CB 1.997 33.870 31.823 0.084 0.000 1.056 229 V HN 0.619 nan 8.190 nan 0.000 0.436 230 A N 1.342 124.184 122.820 0.037 0.000 2.337 230 A HA 0.920 5.498 4.320 0.429 0.000 0.329 230 A C -0.799 176.769 177.584 -0.027 0.000 1.146 230 A CA -0.704 51.361 52.037 0.045 0.000 0.800 230 A CB 1.640 20.751 19.000 0.186 0.000 1.220 230 A HN 1.476 nan 8.150 nan 0.000 0.472 231 V N 2.277 122.156 119.914 -0.058 0.000 2.577 231 V HA 0.381 4.758 4.120 0.429 0.000 0.303 231 V C -0.202 175.827 176.094 -0.108 0.000 1.042 231 V CA -0.708 61.488 62.300 -0.174 0.000 0.872 231 V CB 1.845 33.373 31.823 -0.492 0.000 0.998 231 V HN 0.913 nan 8.190 nan 0.000 0.423 232 K N 4.206 124.585 120.400 -0.036 0.000 2.234 232 K HA 0.669 5.246 4.320 0.429 0.000 0.277 232 K C -1.082 175.500 176.600 -0.030 0.000 1.038 232 K CA -0.432 55.859 56.287 0.005 0.000 0.888 232 K CB 1.245 33.849 32.500 0.173 0.000 1.091 232 K HN 0.574 nan 8.250 nan 0.000 0.467 233 I N 4.840 125.330 120.570 -0.134 0.000 2.354 233 I HA 0.316 4.743 4.170 0.429 0.000 0.292 233 I C -0.796 175.299 176.117 -0.037 0.000 0.989 233 I CA -0.690 60.564 61.300 -0.077 0.000 1.188 233 I CB 0.773 38.681 38.000 -0.154 0.000 1.342 233 I HN 0.411 nan 8.210 nan 0.000 0.457 234 F N 3.438 123.479 119.950 0.150 0.000 2.538 234 F HA 0.461 5.245 4.527 0.429 0.000 0.325 234 F C 0.696 176.555 175.800 0.099 0.000 1.066 234 F CA -0.648 57.444 58.000 0.154 0.000 0.946 234 F CB 1.908 41.023 39.000 0.192 0.000 1.199 234 F HN 0.399 nan 8.300 nan 0.000 0.473 235 S N -0.186 115.677 115.700 0.272 0.000 2.669 235 S HA 0.222 4.950 4.470 0.429 0.000 0.270 235 S C 1.209 175.879 174.600 0.116 0.000 1.225 235 S CA 0.001 58.297 58.200 0.160 0.000 0.991 235 S CB 1.239 64.484 63.200 0.076 0.000 0.987 235 S HN 0.780 nan 8.310 nan 0.000 0.552 236 S N 1.156 116.896 115.700 0.066 0.000 2.400 236 S HA -0.248 4.479 4.470 0.429 0.000 0.232 236 S C 1.805 176.425 174.600 0.034 0.000 1.025 236 S CA 1.120 59.333 58.200 0.021 0.000 0.993 236 S CB -0.850 62.364 63.200 0.023 0.000 0.808 236 S HN 0.929 nan 8.310 nan 0.000 0.478 237 R N 1.251 121.781 120.500 0.050 0.000 2.280 237 R HA 0.164 4.761 4.340 0.429 0.000 0.207 237 R C 1.052 177.400 176.300 0.080 0.000 1.043 237 R CA 1.166 57.299 56.100 0.054 0.000 1.006 237 R CB -0.481 29.847 30.300 0.048 0.000 0.885 237 R HN 0.480 nan 8.270 nan 0.000 0.467 238 E N 1.065 121.341 120.200 0.128 0.000 2.437 238 E HA -0.005 4.602 4.350 0.429 0.000 0.195 238 E C 0.668 177.340 176.600 0.120 0.000 1.029 238 E CA -0.228 56.272 56.400 0.167 0.000 0.948 238 E CB 0.453 30.393 29.700 0.399 0.000 1.082 238 E HN 0.416 nan 8.360 nan 0.000 0.456 239 E N 1.513 121.769 120.200 0.093 0.000 2.130 239 E HA -0.239 4.368 4.350 0.429 0.000 0.196 239 E C 1.722 178.449 176.600 0.212 0.000 0.998 239 E CA 0.993 57.490 56.400 0.162 0.000 0.806 239 E CB 0.251 30.011 29.700 0.100 0.000 0.738 239 E HN 0.200 nan 8.360 nan 0.000 0.459 240 R N -0.072 120.471 120.500 0.070 0.000 2.073 240 R HA -0.070 4.527 4.340 0.429 0.000 0.234 240 R C 2.533 178.827 176.300 -0.010 0.000 1.134 240 R CA 1.422 57.542 56.100 0.033 0.000 0.952 240 R CB -0.496 29.786 30.300 -0.030 0.000 0.850 240 R HN 0.104 nan 8.270 nan 0.000 0.433 241 S N 0.340 115.958 115.700 -0.137 0.000 2.387 241 S HA -0.146 4.582 4.470 0.429 0.000 0.226 241 S C 1.413 175.836 174.600 -0.295 0.000 1.026 241 S CA 0.985 59.045 58.200 -0.233 0.000 0.972 241 S CB -0.323 62.606 63.200 -0.453 0.000 0.814 241 S HN 0.507 nan 8.310 nan 0.000 0.477 242 W N 1.812 122.685 121.300 -0.713 0.000 2.354 242 W HA -0.156 4.760 4.660 0.426 0.000 0.315 242 W C 1.844 178.161 176.519 -0.337 0.000 1.206 242 W CA 1.140 57.897 57.345 -0.980 0.000 1.290 242 W CB -0.695 28.275 29.460 -0.817 0.000 1.152 242 W HN 0.249 nan 8.180 nan 0.000 0.489 243 F N 1.756 121.506 119.950 -0.333 0.000 2.102 243 F HA -0.159 4.626 4.527 0.430 0.000 0.298 243 F C 2.634 178.189 175.800 -0.409 0.000 1.105 243 F CA 2.526 60.206 58.000 -0.533 0.000 1.239 243 F CB -0.788 38.111 39.000 -0.167 0.000 0.991 243 F HN -0.157 nan 8.300 nan 0.000 0.474 244 R N 1.055 121.464 120.500 -0.153 0.000 2.083 244 R HA -0.219 4.378 4.340 0.429 0.000 0.237 244 R C 2.232 178.347 176.300 -0.308 0.000 1.137 244 R CA 2.241 58.223 56.100 -0.198 0.000 0.951 244 R CB -1.013 29.238 30.300 -0.081 0.000 0.851 244 R HN 0.527 nan 8.270 nan 0.000 0.434 245 E N -0.789 119.253 120.200 -0.262 0.000 2.110 245 E HA -0.149 4.458 4.350 0.429 0.000 0.193 245 E C 1.723 178.179 176.600 -0.239 0.000 0.988 245 E CA 1.150 57.448 56.400 -0.170 0.000 0.804 245 E CB -0.192 29.532 29.700 0.040 0.000 0.745 245 E HN 0.450 nan 8.360 nan 0.000 0.458 246 A N 1.182 123.722 122.820 -0.466 0.000 1.877 246 A HA -0.271 4.306 4.320 0.429 0.000 0.216 246 A C 2.075 179.304 177.584 -0.592 0.000 1.186 246 A CA 1.797 53.503 52.037 -0.552 0.000 0.620 246 A CB -0.674 17.845 19.000 -0.802 0.000 0.822 246 A HN 0.461 nan 8.150 nan 0.000 0.443 247 E N -0.346 119.433 120.200 -0.700 0.000 2.038 247 E HA -0.209 4.398 4.350 0.429 0.000 0.195 247 E C 1.872 178.229 176.600 -0.405 0.000 1.000 247 E CA 1.598 57.641 56.400 -0.595 0.000 0.803 247 E CB -0.185 29.132 29.700 -0.638 0.000 0.750 247 E HN 0.461 nan 8.360 nan 0.000 0.448 248 I N 0.464 120.804 120.570 -0.384 0.000 2.163 248 I HA -0.270 4.157 4.170 0.429 0.000 0.243 248 I C 2.164 178.042 176.117 -0.399 0.000 1.085 248 I CA 1.500 62.582 61.300 -0.363 0.000 1.347 248 I CB -1.387 36.375 38.000 -0.398 0.000 1.044 248 I HN 0.262 nan 8.210 nan 0.000 0.408 249 Y N 0.978 120.975 120.300 -0.504 0.000 2.574 249 Y HA -0.123 4.682 4.550 0.426 0.000 0.294 249 Y C 2.258 177.809 175.900 -0.581 0.000 1.142 249 Y CA 0.872 58.571 58.100 -0.669 0.000 1.314 249 Y CB -0.341 37.266 38.460 -1.423 0.000 0.991 249 Y HN 0.356 nan 8.280 nan 0.000 0.555 250 Q N -0.865 118.736 119.800 -0.332 0.000 2.220 250 Q HA 0.095 4.692 4.340 0.429 0.000 0.205 250 Q C 0.188 176.118 176.000 -0.117 0.000 0.865 250 Q CA -0.082 55.616 55.803 -0.175 0.000 0.960 250 Q CB 0.397 29.033 28.738 -0.171 0.000 1.097 250 Q HN 0.122 nan 8.270 nan 0.000 0.493 251 T N 1.236 115.709 114.554 -0.135 0.000 2.908 251 T HA 0.043 4.650 4.350 0.429 0.000 0.301 251 T C 0.353 175.028 174.700 -0.041 0.000 1.019 251 T CA -0.107 61.933 62.100 -0.100 0.000 1.152 251 T CB 0.803 69.600 68.868 -0.119 0.000 0.966 251 T HN -0.043 nan 8.240 nan 0.000 0.540 252 V N 6.484 126.379 119.914 -0.032 0.000 2.694 252 V HA -0.038 4.339 4.120 0.429 0.000 0.306 252 V C 1.488 177.596 176.094 0.023 0.000 1.054 252 V CA 0.236 62.536 62.300 0.001 0.000 1.161 252 V CB -0.308 31.512 31.823 -0.005 0.000 0.916 252 V HN 1.048 nan 8.190 nan 0.000 0.490 253 M N 1.602 121.238 119.600 0.061 0.000 2.762 253 M HA -0.224 4.513 4.480 0.429 0.000 0.190 253 M C 0.790 177.199 176.300 0.183 0.000 0.586 253 M CA 0.471 55.837 55.300 0.110 0.000 0.620 253 M CB -1.097 31.560 32.600 0.095 0.000 2.269 253 M HN 0.678 nan 8.290 nan 0.000 0.563 254 L N 0.727 122.041 121.223 0.152 0.000 2.141 254 L HA 0.049 4.647 4.340 0.429 0.000 0.209 254 L C 1.292 178.385 176.870 0.372 0.000 1.094 254 L CA 1.740 56.711 54.840 0.218 0.000 0.763 254 L CB -0.154 41.965 42.059 0.099 0.000 0.908 254 L HN 0.204 nan 8.230 nan 0.000 0.437 255 R N 0.490 121.142 120.500 0.253 0.000 2.522 255 R HA 0.130 4.727 4.340 0.429 0.000 0.284 255 R C -0.407 175.970 176.300 0.130 0.000 1.032 255 R CA 0.336 56.555 56.100 0.199 0.000 1.049 255 R CB -0.056 30.332 30.300 0.146 0.000 0.956 255 R HN 0.312 nan 8.270 nan 0.000 0.422 256 H N 1.211 120.259 119.070 -0.037 0.000 3.079 256 H HA -0.009 4.802 4.556 0.425 0.000 0.356 256 H C 0.045 175.341 175.328 -0.052 0.000 1.221 256 H CA -0.380 55.555 56.048 -0.190 0.000 1.185 256 H CB 1.630 31.113 29.762 -0.464 0.000 1.882 256 H HN 0.799 nan 8.280 nan 0.000 0.543 257 E N 1.521 121.534 120.200 -0.313 0.000 2.418 257 E HA -0.079 4.528 4.350 0.429 0.000 0.197 257 E C -0.255 176.377 176.600 0.053 0.000 1.026 257 E CA 1.105 57.446 56.400 -0.098 0.000 0.862 257 E CB -0.033 29.570 29.700 -0.162 0.000 0.799 257 E HN 0.477 nan 8.360 nan 0.000 0.518 258 N N 0.338 119.196 118.700 0.263 0.000 2.275 258 N HA 0.293 5.290 4.740 0.429 0.000 0.236 258 N C -0.836 174.787 175.510 0.188 0.000 1.154 258 N CA -0.225 52.951 53.050 0.210 0.000 0.866 258 N CB 0.734 39.350 38.487 0.215 0.000 1.093 258 N HN 0.092 nan 8.380 nan 0.000 0.515 259 I N 0.966 121.670 120.570 0.224 0.000 2.569 259 I HA 0.239 4.666 4.170 0.429 0.000 0.296 259 I C -0.495 175.776 176.117 0.257 0.000 1.028 259 I CA -1.259 60.175 61.300 0.224 0.000 1.082 259 I CB 2.092 40.240 38.000 0.247 0.000 1.264 259 I HN -0.044 nan 8.210 nan 0.000 0.429 260 L N 4.762 126.172 121.223 0.312 0.000 2.540 260 L HA 0.255 4.853 4.340 0.429 0.000 0.276 260 L C 0.629 177.697 176.870 0.330 0.000 1.212 260 L CA 0.472 55.512 54.840 0.332 0.000 0.893 260 L CB 0.452 42.722 42.059 0.352 0.000 1.138 260 L HN 0.680 nan 8.230 nan 0.000 0.491 261 G N 5.147 114.103 108.800 0.259 0.000 2.372 261 G HA2 0.220 4.437 3.960 0.429 0.000 0.286 261 G HA3 0.220 4.437 3.960 0.429 0.000 0.286 261 G C -0.773 174.219 174.900 0.154 0.000 1.153 261 G CA -0.400 44.825 45.100 0.209 0.000 0.985 261 G HN 0.598 nan 8.290 nan 0.000 0.429 262 F N 3.376 123.328 119.950 0.004 0.000 2.394 262 F HA 0.541 5.323 4.527 0.425 0.000 0.340 262 F C 0.894 176.664 175.800 -0.049 0.000 1.105 262 F CA -1.043 56.877 58.000 -0.132 0.000 1.124 262 F CB 1.100 39.998 39.000 -0.169 0.000 1.145 262 F HN 0.329 nan 8.300 nan 0.000 0.505 263 I N 3.343 123.462 120.570 -0.751 0.000 2.900 263 I HA 0.415 4.842 4.170 0.429 0.000 0.251 263 I C 0.347 176.087 176.117 -0.627 0.000 1.102 263 I CA 0.247 61.251 61.300 -0.493 0.000 1.457 263 I CB 0.058 37.824 38.000 -0.391 0.000 1.285 263 I HN 0.635 nan 8.210 nan 0.000 0.459 264 A N 0.400 122.644 122.820 -0.959 0.000 2.599 264 A HA 0.772 5.349 4.320 0.429 0.000 0.294 264 A C -1.425 175.988 177.584 -0.286 0.000 1.055 264 A CA -0.323 51.415 52.037 -0.497 0.000 0.683 264 A CB 0.633 19.487 19.000 -0.244 0.000 1.278 264 A HN 0.131 nan 8.150 nan 0.000 0.412 265 A N 0.789 123.677 122.820 0.114 0.000 2.304 265 A HA 0.801 5.378 4.320 0.429 0.000 0.301 265 A C -0.438 177.329 177.584 0.306 0.000 1.132 265 A CA -0.031 52.181 52.037 0.290 0.000 0.819 265 A CB 0.783 19.871 19.000 0.145 0.000 1.094 265 A HN 0.976 nan 8.150 nan 0.000 0.492 266 D N -0.256 120.413 120.400 0.448 0.000 2.671 266 D HA 0.376 5.273 4.640 0.429 0.000 0.273 266 D C -1.503 174.880 176.300 0.139 0.000 1.264 266 D CA -0.429 53.702 54.000 0.219 0.000 0.788 266 D CB 1.232 42.044 40.800 0.019 0.000 1.324 266 D HN 0.407 nan 8.370 nan 0.000 0.424 267 N N 0.636 119.301 118.700 -0.059 0.000 2.384 267 N HA 0.572 5.569 4.740 0.429 0.000 0.301 267 N C -1.076 174.213 175.510 -0.368 0.000 1.133 267 N CA -0.511 52.421 53.050 -0.197 0.000 0.853 267 N CB 1.855 40.256 38.487 -0.143 0.000 1.241 267 N HN 0.230 nan 8.380 nan 0.000 0.502 268 K N 0.589 120.729 120.400 -0.434 0.000 2.565 268 K HA 0.236 4.813 4.320 0.429 0.000 0.249 268 K C -1.890 174.518 176.600 -0.320 0.000 0.958 268 K CA -0.594 55.396 56.287 -0.494 0.000 0.806 268 K CB 1.147 33.116 32.500 -0.886 0.000 1.194 268 K HN 0.394 nan 8.250 nan 0.000 0.434 269 D N 3.067 123.304 120.400 -0.272 0.000 2.359 269 D HA 0.071 4.968 4.640 0.429 0.000 0.230 269 D C 0.342 176.470 176.300 -0.286 0.000 1.118 269 D CA -0.333 53.523 54.000 -0.240 0.000 0.844 269 D CB 1.017 41.717 40.800 -0.167 0.000 1.059 269 D HN 0.673 nan 8.370 nan 0.000 0.493 270 N N 3.308 121.767 118.700 -0.402 0.000 2.467 270 N HA 0.065 5.062 4.740 0.429 0.000 0.184 270 N C 1.335 176.654 175.510 -0.317 0.000 1.106 270 N CA 0.755 53.557 53.050 -0.414 0.000 0.892 270 N CB 0.322 38.436 38.487 -0.621 0.000 0.969 270 N HN 0.568 nan 8.380 nan 0.000 0.454 271 G N -2.042 106.605 108.800 -0.255 0.000 2.231 271 G HA2 -0.246 3.971 3.960 0.429 0.000 0.206 271 G HA3 -0.246 3.971 3.960 0.429 0.000 0.206 271 G C 0.874 175.708 174.900 -0.110 0.000 0.996 271 G CA 0.470 45.477 45.100 -0.155 0.000 0.645 271 G HN 0.415 nan 8.290 nan 0.000 0.498 272 T N -1.248 113.217 114.554 -0.149 0.000 3.098 272 T HA 0.405 5.012 4.350 0.429 0.000 0.246 272 T C 0.523 175.326 174.700 0.171 0.000 0.983 272 T CA 1.169 63.288 62.100 0.031 0.000 1.094 272 T CB 0.435 69.381 68.868 0.131 0.000 1.035 272 T HN 1.014 nan 8.240 nan 0.000 0.456 273 W N 0.866 122.154 121.300 -0.019 0.000 3.032 273 W HA 0.758 5.674 4.660 0.426 0.000 0.341 273 W C -1.465 175.034 176.519 -0.033 0.000 1.202 273 W CA -1.012 56.321 57.345 -0.020 0.000 1.132 273 W CB 0.507 29.964 29.460 -0.005 0.000 1.465 273 W HN -0.340 nan 8.180 nan 0.000 0.576 274 T N 2.509 117.176 114.554 0.189 0.000 2.829 274 T HA 0.370 4.977 4.350 0.429 0.000 0.282 274 T C -0.654 174.159 174.700 0.189 0.000 0.990 274 T CA -0.485 61.644 62.100 0.048 0.000 1.028 274 T CB 1.204 70.068 68.868 -0.007 0.000 0.951 274 T HN 0.428 nan 8.240 nan 0.000 0.460 275 Q N 1.924 121.778 119.800 0.089 0.000 2.309 275 Q HA 0.561 5.158 4.340 0.429 0.000 0.264 275 Q C -0.923 175.141 176.000 0.106 0.000 1.008 275 Q CA -0.710 55.229 55.803 0.226 0.000 0.853 275 Q CB 1.868 30.846 28.738 0.400 0.000 1.314 275 Q HN 0.514 nan 8.270 nan 0.000 0.448 276 L N 2.174 123.443 121.223 0.078 0.000 2.287 276 L HA 0.458 5.055 4.340 0.429 0.000 0.287 276 L C -1.137 175.910 176.870 0.296 0.000 1.022 276 L CA -0.633 54.020 54.840 -0.312 0.000 0.814 276 L CB 0.647 42.030 42.059 -1.127 0.000 1.217 276 L HN 0.467 nan 8.230 nan 0.000 0.420 277 W N 4.558 125.938 121.300 0.134 0.000 2.529 277 W HA 0.602 5.523 4.660 0.435 0.000 0.321 277 W C -0.688 176.144 176.519 0.522 0.000 1.047 277 W CA -0.644 56.885 57.345 0.307 0.000 1.216 277 W CB 1.394 30.919 29.460 0.108 0.000 1.357 277 W HN 0.206 nan 8.180 nan 0.000 0.489 278 L N 4.466 126.039 121.223 0.583 0.000 2.305 278 L HA 0.588 5.185 4.340 0.429 0.000 0.284 278 L C -0.337 176.589 176.870 0.092 0.000 1.013 278 L CA -1.133 53.928 54.840 0.368 0.000 0.819 278 L CB 1.006 43.343 42.059 0.462 0.000 1.227 278 L HN -0.050 nan 8.230 nan 0.000 0.417 279 V N 1.990 121.827 119.914 -0.128 0.000 2.483 279 V HA 0.693 5.070 4.120 0.429 0.000 0.295 279 V C 0.171 176.039 176.094 -0.377 0.000 1.035 279 V CA -0.324 61.842 62.300 -0.223 0.000 0.896 279 V CB 1.720 33.382 31.823 -0.269 0.000 0.986 279 V HN 0.936 nan 8.190 nan 0.000 0.447 280 S N 1.806 117.380 115.700 -0.210 0.000 2.685 280 S HA 0.537 5.264 4.470 0.429 0.000 0.282 280 S C -1.085 173.478 174.600 -0.061 0.000 1.159 280 S CA -1.021 57.080 58.200 -0.165 0.000 0.833 280 S CB 1.847 64.998 63.200 -0.082 0.000 1.151 280 S HN 0.570 nan 8.310 nan 0.000 0.485 281 D N 0.914 121.292 120.400 -0.037 0.000 2.443 281 D HA 0.132 5.030 4.640 0.429 0.000 0.234 281 D C -0.790 175.438 176.300 -0.120 0.000 1.172 281 D CA 0.737 54.694 54.000 -0.073 0.000 0.878 281 D CB -0.025 40.699 40.800 -0.126 0.000 1.204 281 D HN 0.554 nan 8.370 nan 0.000 0.453 282 Y N 1.890 122.015 120.300 -0.291 0.000 2.341 282 Y HA 0.216 5.095 4.550 0.549 0.000 0.337 282 Y C -0.592 175.069 175.900 -0.398 0.000 1.014 282 Y CA -0.605 57.350 58.100 -0.241 0.000 1.111 282 Y CB 0.817 39.223 38.460 -0.090 0.000 1.194 282 Y HN 0.287 nan 8.280 nan 0.000 0.462 283 H N 5.938 124.657 119.070 -0.584 0.000 2.638 283 H HA 0.159 4.943 4.556 0.380 0.000 0.317 283 H C 0.635 175.495 175.328 -0.779 0.000 1.006 283 H CA -0.285 55.454 56.048 -0.516 0.000 1.222 283 H CB 1.682 31.333 29.762 -0.186 0.000 1.419 283 H HN 0.932 nan 8.280 nan 0.000 0.489 284 E N 2.287 122.109 120.200 -0.630 0.000 2.153 284 E HA -0.170 4.438 4.350 0.429 0.000 0.194 284 E C 0.730 177.211 176.600 -0.199 0.000 0.988 284 E CA 0.762 56.872 56.400 -0.483 0.000 0.811 284 E CB 0.319 29.840 29.700 -0.298 0.000 0.746 284 E HN 0.548 nan 8.360 nan 0.000 0.466 285 H N -0.372 118.693 119.070 -0.009 0.000 2.546 285 H HA 0.068 4.654 4.556 0.050 0.000 0.277 285 H C 1.319 176.712 175.328 0.108 0.000 1.004 285 H CA 0.837 56.955 56.048 0.118 0.000 1.231 285 H CB 0.051 29.926 29.762 0.188 0.000 1.382 285 H HN 0.331 nan 8.280 nan 0.000 0.580 286 G N 0.498 109.382 108.800 0.140 0.000 2.552 286 G HA2 -0.316 3.901 3.960 0.429 0.000 0.265 286 G HA3 -0.316 3.901 3.960 0.429 0.000 0.265 286 G C 0.340 175.324 174.900 0.140 0.000 1.234 286 G CA 0.447 45.625 45.100 0.131 0.000 0.944 286 G HN 0.615 nan 8.290 nan 0.000 0.568 287 S N -0.710 115.079 115.700 0.149 0.000 2.624 287 S HA 0.510 5.237 4.470 0.429 0.000 0.263 287 S C 1.509 176.200 174.600 0.153 0.000 1.287 287 S CA 0.367 58.652 58.200 0.143 0.000 0.990 287 S CB 1.581 64.880 63.200 0.166 0.000 0.950 287 S HN 1.851 nan 8.310 nan 0.000 0.561 288 L N 0.767 122.066 121.223 0.126 0.000 2.131 288 L HA 0.081 4.678 4.340 0.429 0.000 0.210 288 L C 1.987 178.964 176.870 0.178 0.000 1.092 288 L CA 1.614 56.528 54.840 0.123 0.000 0.759 288 L CB -1.108 41.009 42.059 0.096 0.000 0.903 288 L HN 0.831 nan 8.230 nan 0.000 0.435 289 F N 0.675 120.646 119.950 0.034 0.000 2.091 289 F HA -0.296 4.483 4.527 0.419 0.000 0.299 289 F C 2.195 177.896 175.800 -0.165 0.000 1.103 289 F CA 2.274 60.228 58.000 -0.076 0.000 1.228 289 F CB -0.392 38.592 39.000 -0.025 0.000 0.984 289 F HN 0.252 nan 8.300 nan 0.000 0.477 290 D N -1.093 119.326 120.400 0.031 0.000 2.117 290 D HA -0.245 4.652 4.640 0.429 0.000 0.198 290 D C 2.063 178.295 176.300 -0.113 0.000 0.982 290 D CA 1.638 55.592 54.000 -0.078 0.000 0.828 290 D CB -0.903 39.950 40.800 0.087 0.000 0.967 290 D HN 0.432 nan 8.370 nan 0.000 0.464 291 Y N 0.998 121.247 120.300 -0.086 0.000 2.200 291 Y HA -0.174 4.589 4.550 0.354 0.000 0.290 291 Y C 2.099 177.969 175.900 -0.050 0.000 1.137 291 Y CA 0.953 59.057 58.100 0.006 0.000 1.163 291 Y CB -0.072 38.395 38.460 0.012 0.000 0.988 291 Y HN -0.145 nan 8.280 nan 0.000 0.518 292 L N 0.646 121.880 121.223 0.019 0.000 2.156 292 L HA -0.173 4.424 4.340 0.429 0.000 0.208 292 L C 2.014 178.718 176.870 -0.276 0.000 1.095 292 L CA 1.338 56.141 54.840 -0.062 0.000 0.770 292 L CB -1.159 40.939 42.059 0.064 0.000 0.914 292 L HN 0.337 nan 8.230 nan 0.000 0.439 293 N N -0.541 117.817 118.700 -0.572 0.000 2.142 293 N HA -0.128 4.869 4.740 0.429 0.000 0.186 293 N C 1.898 177.170 175.510 -0.398 0.000 1.023 293 N CA 0.915 53.640 53.050 -0.543 0.000 0.852 293 N CB 0.070 38.119 38.487 -0.731 0.000 0.998 293 N HN 0.346 nan 8.380 nan 0.000 0.424 294 R N -0.573 119.629 120.500 -0.496 0.000 2.092 294 R HA -0.029 4.569 4.340 0.429 0.000 0.231 294 R C 0.104 175.925 176.300 -0.798 0.000 1.119 294 R CA 1.089 56.746 56.100 -0.738 0.000 0.970 294 R CB 0.098 29.694 30.300 -1.174 0.000 0.864 294 R HN 0.196 nan 8.270 nan 0.000 0.440 295 Y N -1.069 118.999 120.300 -0.387 0.000 2.576 295 Y HA 0.230 5.009 4.550 0.381 0.000 0.346 295 Y C 0.373 176.065 175.900 -0.347 0.000 1.018 295 Y CA -1.357 56.489 58.100 -0.425 0.000 1.050 295 Y CB 1.671 39.695 38.460 -0.727 0.000 1.280 295 Y HN -0.133 nan 8.280 nan 0.000 0.474 296 T N -0.760 113.703 114.554 -0.153 0.000 2.944 296 T HA 0.774 5.381 4.350 0.429 0.000 0.284 296 T C -0.545 174.067 174.700 -0.147 0.000 1.010 296 T CA -0.691 61.272 62.100 -0.229 0.000 1.025 296 T CB 1.302 69.911 68.868 -0.432 0.000 1.079 296 T HN 0.801 nan 8.240 nan 0.000 0.516 297 V N -0.605 119.235 119.914 -0.122 0.000 2.864 297 V HA 0.850 5.228 4.120 0.429 0.000 0.314 297 V C 0.439 176.478 176.094 -0.093 0.000 1.073 297 V CA -0.592 61.657 62.300 -0.085 0.000 0.956 297 V CB 1.217 33.016 31.823 -0.039 0.000 1.023 297 V HN 1.322 nan 8.190 nan 0.000 0.435 298 T N 0.497 115.002 114.554 -0.083 0.000 2.698 298 T HA 0.308 4.915 4.350 0.429 0.000 0.295 298 T C 1.183 175.826 174.700 -0.095 0.000 1.007 298 T CA 0.365 62.418 62.100 -0.079 0.000 0.980 298 T CB 0.986 69.813 68.868 -0.069 0.000 1.036 298 T HN 0.752 nan 8.240 nan 0.000 0.526 299 V N 0.571 120.430 119.914 -0.093 0.000 2.358 299 V HA -0.106 4.271 4.120 0.429 0.000 0.246 299 V C 2.856 178.885 176.094 -0.109 0.000 1.047 299 V CA 2.210 64.444 62.300 -0.110 0.000 1.035 299 V CB -1.163 30.603 31.823 -0.095 0.000 0.658 299 V HN 1.021 nan 8.190 nan 0.000 0.452 300 E N 0.504 120.651 120.200 -0.088 0.000 2.070 300 E HA -0.225 4.382 4.350 0.429 0.000 0.197 300 E C 2.278 178.821 176.600 -0.095 0.000 1.004 300 E CA 1.628 57.977 56.400 -0.084 0.000 0.805 300 E CB -0.480 29.179 29.700 -0.068 0.000 0.744 300 E HN 0.585 nan 8.360 nan 0.000 0.451 301 G N 1.072 109.817 108.800 -0.092 0.000 2.402 301 G HA2 -0.294 3.923 3.960 0.429 0.000 0.216 301 G HA3 -0.294 3.923 3.960 0.429 0.000 0.216 301 G C 1.547 176.379 174.900 -0.113 0.000 1.162 301 G CA 0.839 45.885 45.100 -0.090 0.000 0.777 301 G HN 0.311 nan 8.290 nan 0.000 0.539 302 M N 0.007 119.528 119.600 -0.133 0.000 2.117 302 M HA 0.006 4.743 4.480 0.429 0.000 0.262 302 M C 2.389 178.557 176.300 -0.220 0.000 1.065 302 M CA 1.490 56.682 55.300 -0.180 0.000 1.114 302 M CB -0.205 32.266 32.600 -0.215 0.000 1.361 302 M HN 0.246 nan 8.290 nan 0.000 0.408 303 I N -0.055 120.400 120.570 -0.191 0.000 2.286 303 I HA -0.268 4.159 4.170 0.429 0.000 0.245 303 I C 2.371 178.387 176.117 -0.169 0.000 1.104 303 I CA 1.054 62.238 61.300 -0.193 0.000 1.397 303 I CB -0.466 37.445 38.000 -0.147 0.000 1.072 303 I HN 0.277 nan 8.210 nan 0.000 0.417 304 K N 0.832 121.149 120.400 -0.139 0.000 2.063 304 K HA -0.165 4.412 4.320 0.429 0.000 0.208 304 K C 2.127 178.646 176.600 -0.136 0.000 1.048 304 K CA 1.444 57.658 56.287 -0.122 0.000 0.928 304 K CB -0.238 32.193 32.500 -0.115 0.000 0.713 304 K HN 0.309 nan 8.250 nan 0.000 0.442 305 L N 0.007 121.133 121.223 -0.161 0.000 2.056 305 L HA -0.137 4.461 4.340 0.429 0.000 0.207 305 L C 2.562 179.341 176.870 -0.152 0.000 1.078 305 L CA 1.082 55.828 54.840 -0.156 0.000 0.749 305 L CB -0.477 41.491 42.059 -0.152 0.000 0.901 305 L HN 0.166 nan 8.230 nan 0.000 0.433 306 A N -0.166 122.483 122.820 -0.283 0.000 1.897 306 A HA -0.151 4.426 4.320 0.429 0.000 0.215 306 A C 2.175 179.630 177.584 -0.215 0.000 1.181 306 A CA 1.159 52.884 52.037 -0.520 0.000 0.620 306 A CB -0.574 17.794 19.000 -1.053 0.000 0.821 306 A HN 0.276 nan 8.150 nan 0.000 0.443 307 L N 1.018 122.145 121.223 -0.161 0.000 1.994 307 L HA -0.153 4.444 4.340 0.429 0.000 0.208 307 L C 2.793 179.663 176.870 0.001 0.000 1.071 307 L CA 2.936 57.744 54.840 -0.053 0.000 0.745 307 L CB -0.802 41.219 42.059 -0.062 0.000 0.892 307 L HN 0.501 nan 8.230 nan 0.000 0.431 308 S N -2.589 113.098 115.700 -0.021 0.000 2.382 308 S HA -0.191 4.536 4.470 0.429 0.000 0.228 308 S C 1.870 176.492 174.600 0.037 0.000 1.027 308 S CA 1.574 59.778 58.200 0.006 0.000 0.991 308 S CB -1.272 61.908 63.200 -0.032 0.000 0.823 308 S HN 0.535 nan 8.310 nan 0.000 0.469 309 T N 2.772 117.355 114.554 0.049 0.000 2.708 309 T HA 0.084 4.691 4.350 0.429 0.000 0.266 309 T C 2.251 177.004 174.700 0.088 0.000 1.037 309 T CA 1.451 63.603 62.100 0.087 0.000 1.146 309 T CB -0.855 68.118 68.868 0.175 0.000 0.865 309 T HN 0.631 nan 8.240 nan 0.000 0.435 310 A N 1.228 124.139 122.820 0.152 0.000 1.933 310 A HA -0.080 4.497 4.320 0.429 0.000 0.218 310 A C 2.604 180.203 177.584 0.026 0.000 1.175 310 A CA 1.875 53.975 52.037 0.104 0.000 0.628 310 A CB -0.807 18.314 19.000 0.202 0.000 0.814 310 A HN 0.431 nan 8.150 nan 0.000 0.444 311 S N -0.381 115.345 115.700 0.044 0.000 2.368 311 S HA -0.052 4.676 4.470 0.429 0.000 0.225 311 S C 2.084 176.646 174.600 -0.064 0.000 1.030 311 S CA 1.072 59.296 58.200 0.040 0.000 0.999 311 S CB -0.645 62.633 63.200 0.129 0.000 0.844 311 S HN 0.770 nan 8.310 nan 0.000 0.459 312 G N 1.563 110.342 108.800 -0.034 0.000 2.446 312 G HA2 -0.183 4.034 3.960 0.429 0.000 0.217 312 G HA3 -0.183 4.034 3.960 0.429 0.000 0.217 312 G C 1.380 176.216 174.900 -0.106 0.000 1.168 312 G CA 0.861 45.912 45.100 -0.082 0.000 0.771 312 G HN 0.411 nan 8.290 nan 0.000 0.551 313 L N 1.191 122.339 121.223 -0.124 0.000 2.093 313 L HA 0.239 4.836 4.340 0.429 0.000 0.208 313 L C 3.091 179.760 176.870 -0.336 0.000 1.085 313 L CA 1.865 56.547 54.840 -0.263 0.000 0.755 313 L CB -0.605 41.265 42.059 -0.316 0.000 0.904 313 L HN 0.240 nan 8.230 nan 0.000 0.435 314 A N -1.647 121.063 122.820 -0.183 0.000 1.933 314 A HA -0.282 4.295 4.320 0.429 0.000 0.218 314 A C 2.390 179.956 177.584 -0.029 0.000 1.175 314 A CA 1.782 53.769 52.037 -0.083 0.000 0.628 314 A CB -1.017 17.972 19.000 -0.018 0.000 0.814 314 A HN 0.687 nan 8.150 nan 0.000 0.444 315 H N -0.224 118.721 119.070 -0.209 0.000 2.326 315 H HA -0.050 4.764 4.556 0.429 0.000 0.301 315 H C 2.019 177.300 175.328 -0.078 0.000 1.081 315 H CA 1.682 57.603 56.048 -0.212 0.000 1.334 315 H CB -0.133 29.294 29.762 -0.558 0.000 1.385 315 H HN 0.411 nan 8.280 nan 0.000 0.504 316 L N 0.072 121.233 121.223 -0.104 0.000 1.971 316 L HA -0.275 4.322 4.340 0.429 0.000 0.215 316 L C 2.626 179.551 176.870 0.093 0.000 1.072 316 L CA 1.792 56.611 54.840 -0.036 0.000 0.758 316 L CB -0.763 41.331 42.059 0.058 0.000 0.889 316 L HN 0.482 nan 8.230 nan 0.000 0.433 317 H N -1.422 117.645 119.070 -0.006 0.000 2.489 317 H HA -0.108 4.706 4.556 0.431 0.000 0.293 317 H C 1.192 176.542 175.328 0.037 0.000 1.066 317 H CA -0.032 56.048 56.048 0.053 0.000 1.305 317 H CB 0.084 29.875 29.762 0.047 0.000 1.386 317 H HN 0.278 nan 8.280 nan 0.000 0.551 318 M N 1.964 121.619 119.600 0.091 0.000 2.162 318 M HA 0.042 4.779 4.480 0.429 0.000 0.356 318 M C -0.141 176.155 176.300 -0.006 0.000 1.303 318 M CA -0.003 55.322 55.300 0.042 0.000 1.116 318 M CB 0.840 33.456 32.600 0.026 0.000 1.632 318 M HN 0.043 nan 8.290 nan 0.000 0.469 319 E N 5.046 125.256 120.200 0.017 0.000 2.289 319 E HA 0.318 4.926 4.350 0.429 0.000 0.278 319 E C -1.368 175.231 176.600 -0.001 0.000 1.032 319 E CA -0.285 56.111 56.400 -0.006 0.000 0.854 319 E CB 0.850 30.555 29.700 0.008 0.000 1.046 319 E HN 0.698 nan 8.360 nan 0.000 0.409 320 I N 5.206 125.768 120.570 -0.013 0.000 2.389 320 I HA 0.152 4.579 4.170 0.429 0.000 0.288 320 I C 0.194 176.311 176.117 0.000 0.000 0.999 320 I CA -0.972 60.332 61.300 0.007 0.000 1.129 320 I CB 1.523 39.535 38.000 0.020 0.000 1.288 320 I HN 0.314 nan 8.210 nan 0.000 0.444 321 V N 3.470 123.388 119.914 0.007 0.000 3.003 321 V HA 0.977 5.354 4.120 0.429 0.000 0.305 321 V C 0.532 176.628 176.094 0.003 0.000 1.078 321 V CA 0.088 62.389 62.300 0.001 0.000 1.083 321 V CB 0.717 32.543 31.823 0.005 0.000 1.039 321 V HN 1.084 nan 8.190 nan 0.000 0.481 322 G N 1.349 110.147 108.800 -0.003 0.000 2.381 322 G HA2 0.069 4.286 3.960 0.429 0.000 0.672 322 G HA3 0.069 4.286 3.960 0.429 0.000 0.672 322 G C 0.120 175.016 174.900 -0.007 0.000 1.324 322 G CA 0.271 45.371 45.100 -0.001 0.000 0.975 322 G HN 1.426 nan 8.290 nan 0.000 0.593 323 T N -0.791 113.760 114.554 -0.004 0.000 2.857 323 T HA -0.060 4.547 4.350 0.429 0.000 0.266 323 T C 2.015 176.712 174.700 -0.006 0.000 1.048 323 T CA 2.414 64.509 62.100 -0.007 0.000 1.139 323 T CB -0.210 68.656 68.868 -0.004 0.000 0.874 323 T HN 0.428 nan 8.240 nan 0.000 0.455 324 Q N 0.863 120.664 119.800 0.002 0.000 2.451 324 Q HA 0.231 4.828 4.340 0.429 0.000 0.206 324 Q C 1.287 177.291 176.000 0.006 0.000 0.947 324 Q CA 0.121 55.928 55.803 0.007 0.000 0.937 324 Q CB -0.694 28.054 28.738 0.017 0.000 1.025 324 Q HN 0.592 nan 8.270 nan 0.000 0.511 325 G N 1.978 110.778 108.800 -0.000 0.000 2.349 325 G HA2 -0.100 4.117 3.960 0.429 0.000 0.232 325 G HA3 -0.100 4.117 3.960 0.429 0.000 0.232 325 G C -0.274 174.614 174.900 -0.021 0.000 1.240 325 G CA -0.142 44.955 45.100 -0.005 0.000 0.870 325 G HN 0.093 nan 8.290 nan 0.000 0.528 326 K N 3.401 123.786 120.400 -0.026 0.000 2.156 326 K HA 0.378 4.955 4.320 0.429 0.000 0.271 326 K C -2.184 174.372 176.600 -0.075 0.000 0.995 326 K CA -1.933 54.323 56.287 -0.053 0.000 0.890 326 K CB 1.674 34.133 32.500 -0.068 0.000 1.073 326 K HN 0.260 nan 8.250 nan 0.000 0.454 327 P HA 0.110 nan 4.420 nan 0.000 0.277 327 P C -1.054 176.179 177.300 -0.112 0.000 1.240 327 P CA -0.465 62.565 63.100 -0.117 0.000 0.798 327 P CB 1.167 32.780 31.700 -0.144 0.000 0.979 328 A N 3.456 126.207 122.820 -0.114 0.000 2.498 328 A HA 0.381 4.958 4.320 0.429 0.000 0.239 328 A C 0.275 177.840 177.584 -0.033 0.000 1.068 328 A CA 0.106 52.112 52.037 -0.052 0.000 0.766 328 A CB -0.699 18.277 19.000 -0.039 0.000 1.003 328 A HN 0.497 nan 8.150 nan 0.000 0.497 329 I N 1.119 121.790 120.570 0.167 0.000 2.533 329 I HA 0.533 4.960 4.170 0.429 0.000 0.290 329 I C 0.223 176.534 176.117 0.322 0.000 1.056 329 I CA -0.445 60.986 61.300 0.219 0.000 1.057 329 I CB 2.132 40.159 38.000 0.045 0.000 1.240 329 I HN 0.693 nan 8.210 nan 0.000 0.423 330 A N 4.155 127.131 122.820 0.261 0.000 2.304 330 A HA 0.376 4.953 4.320 0.429 0.000 0.323 330 A C 0.581 178.219 177.584 0.090 0.000 1.195 330 A CA -0.437 51.651 52.037 0.083 0.000 0.826 330 A CB 0.628 19.495 19.000 -0.221 0.000 1.184 330 A HN 0.915 nan 8.150 nan 0.000 0.496 331 H N 2.005 121.121 119.070 0.078 0.000 2.276 331 H HA -0.076 4.736 4.556 0.427 0.000 0.301 331 H C 0.625 175.966 175.328 0.021 0.000 1.073 331 H CA 2.381 58.448 56.048 0.033 0.000 1.311 331 H CB 0.112 29.900 29.762 0.043 0.000 1.379 331 H HN 0.901 nan 8.280 nan 0.000 0.494 332 R N -0.765 119.896 120.500 0.269 0.000 3.728 332 R HA -0.167 4.430 4.340 0.429 0.000 0.478 332 R C -0.444 176.009 176.300 0.256 0.000 0.932 332 R CA 1.153 57.379 56.100 0.210 0.000 1.317 332 R CB -1.675 28.684 30.300 0.099 0.000 1.987 332 R HN 0.378 nan 8.270 nan 0.000 0.509 333 D N 0.305 120.985 120.400 0.465 0.000 3.007 333 D HA 0.167 5.064 4.640 0.429 0.000 0.363 333 D C -0.942 175.393 176.300 0.058 0.000 1.474 333 D CA -0.389 53.778 54.000 0.279 0.000 0.767 333 D CB 0.330 41.280 40.800 0.250 0.000 1.227 333 D HN 0.025 nan 8.370 nan 0.000 0.471 334 L N 2.149 123.280 121.223 -0.152 0.000 2.455 334 L HA 0.360 4.957 4.340 0.429 0.000 0.272 334 L C 0.010 176.642 176.870 -0.396 0.000 1.174 334 L CA 0.884 55.463 54.840 -0.435 0.000 0.869 334 L CB 0.011 41.891 42.059 -0.297 0.000 1.130 334 L HN 0.257 nan 8.230 nan 0.000 0.474 335 K N 0.592 120.725 120.400 -0.446 0.000 2.685 335 K HA 0.263 4.841 4.320 0.429 0.000 0.290 335 K C 0.310 176.755 176.600 -0.259 0.000 1.018 335 K CA -0.149 55.711 56.287 -0.711 0.000 0.860 335 K CB 0.440 32.251 32.500 -1.148 0.000 1.498 335 K HN 0.278 nan 8.250 nan 0.000 0.390 336 S N 0.307 115.974 115.700 -0.055 0.000 2.399 336 S HA -0.147 4.580 4.470 0.429 0.000 0.231 336 S C 1.181 175.856 174.600 0.125 0.000 1.022 336 S CA 1.020 59.315 58.200 0.158 0.000 0.983 336 S CB -0.422 63.020 63.200 0.403 0.000 0.803 336 S HN 0.610 nan 8.310 nan 0.000 0.480 337 K N 1.090 121.504 120.400 0.023 0.000 2.365 337 K HA 0.149 4.726 4.320 0.429 0.000 0.199 337 K C 0.679 177.288 176.600 0.014 0.000 1.045 337 K CA 0.695 56.979 56.287 -0.005 0.000 0.962 337 K CB -0.165 32.241 32.500 -0.157 0.000 0.759 337 K HN 0.305 nan 8.250 nan 0.000 0.469 338 N N 0.480 119.173 118.700 -0.012 0.000 2.235 338 N HA 0.162 5.159 4.740 0.429 0.000 0.209 338 N C -0.451 175.085 175.510 0.044 0.000 1.122 338 N CA 0.295 53.366 53.050 0.035 0.000 0.845 338 N CB 0.558 39.060 38.487 0.025 0.000 1.004 338 N HN 0.096 nan 8.380 nan 0.000 0.499 339 I N 0.928 121.519 120.570 0.035 0.000 2.465 339 I HA 0.328 4.756 4.170 0.429 0.000 0.291 339 I C -0.395 175.748 176.117 0.044 0.000 1.014 339 I CA -0.732 60.590 61.300 0.036 0.000 1.093 339 I CB 2.020 40.030 38.000 0.017 0.000 1.267 339 I HN -0.320 nan 8.210 nan 0.000 0.431 340 L N 5.811 127.049 121.223 0.024 0.000 2.352 340 L HA 0.621 5.218 4.340 0.429 0.000 0.269 340 L C -0.589 176.213 176.870 -0.114 0.000 1.034 340 L CA -1.037 53.801 54.840 -0.002 0.000 0.806 340 L CB 1.979 44.061 42.059 0.039 0.000 1.244 340 L HN 0.244 nan 8.230 nan 0.000 0.447 341 V N 1.766 121.607 119.914 -0.123 0.000 2.409 341 V HA 0.320 4.698 4.120 0.429 0.000 0.291 341 V C 0.113 176.103 176.094 -0.173 0.000 1.020 341 V CA -0.943 61.221 62.300 -0.227 0.000 0.848 341 V CB 1.332 32.911 31.823 -0.408 0.000 0.990 341 V HN 0.649 nan 8.190 nan 0.000 0.430 342 K N 2.497 122.744 120.400 -0.256 0.000 2.118 342 K HA 0.408 4.986 4.320 0.429 0.000 0.240 342 K C 1.557 178.179 176.600 0.038 0.000 1.035 342 K CA 0.145 56.333 56.287 -0.165 0.000 0.899 342 K CB 0.464 32.849 32.500 -0.192 0.000 1.085 342 K HN 0.606 nan 8.250 nan 0.000 0.498 343 K N 1.072 121.518 120.400 0.076 0.000 2.148 343 K HA -0.142 4.435 4.320 0.429 0.000 0.204 343 K C 1.347 177.978 176.600 0.053 0.000 1.050 343 K CA 2.091 58.433 56.287 0.091 0.000 0.942 343 K CB -1.063 31.462 32.500 0.042 0.000 0.724 343 K HN 0.775 nan 8.250 nan 0.000 0.446 344 N N -0.692 118.011 118.700 0.006 0.000 2.521 344 N HA 0.113 5.110 4.740 0.429 0.000 0.188 344 N C 1.185 176.660 175.510 -0.058 0.000 1.146 344 N CA 1.029 54.067 53.050 -0.021 0.000 0.893 344 N CB 0.002 38.473 38.487 -0.026 0.000 0.975 344 N HN 0.748 nan 8.380 nan 0.000 0.451 345 G N -0.991 107.753 108.800 -0.094 0.000 2.132 345 G HA2 -0.257 3.960 3.960 0.429 0.000 0.234 345 G HA3 -0.257 3.960 3.960 0.429 0.000 0.234 345 G C 0.044 174.822 174.900 -0.203 0.000 0.989 345 G CA 0.542 45.535 45.100 -0.178 0.000 0.676 345 G HN 0.850 nan 8.290 nan 0.000 0.522 346 T N -2.346 112.106 114.554 -0.169 0.000 2.945 346 T HA 0.685 5.292 4.350 0.429 0.000 0.286 346 T C 0.501 175.093 174.700 -0.180 0.000 1.025 346 T CA -0.289 61.720 62.100 -0.151 0.000 1.039 346 T CB 2.357 71.166 68.868 -0.098 0.000 1.068 346 T HN 0.556 nan 8.240 nan 0.000 0.497 347 C N 1.575 120.791 119.300 -0.139 0.000 2.351 347 C HA 0.845 5.562 4.460 0.429 0.000 0.359 347 C C 0.873 175.813 174.990 -0.084 0.000 1.193 347 C CA -0.746 58.197 59.018 -0.124 0.000 2.270 347 C CB -0.162 27.535 27.740 -0.072 0.000 2.369 347 C HN 1.231 nan 8.230 nan 0.000 0.553 348 C N 1.105 120.357 119.300 -0.080 0.000 2.698 348 C HA 0.744 5.462 4.460 0.429 0.000 0.309 348 C C -0.667 174.354 174.990 0.050 0.000 1.186 348 C CA -0.915 58.105 59.018 0.003 0.000 1.474 348 C CB -0.517 27.228 27.740 0.008 0.000 2.020 348 C HN 0.810 nan 8.230 nan 0.000 0.474 349 I N 2.904 123.530 120.570 0.094 0.000 2.395 349 I HA 0.585 5.012 4.170 0.429 0.000 0.289 349 I C 0.781 177.023 176.117 0.209 0.000 1.023 349 I CA 0.415 61.784 61.300 0.116 0.000 1.350 349 I CB 1.137 39.195 38.000 0.097 0.000 1.409 349 I HN 1.062 nan 8.210 nan 0.000 0.507 350 A N 3.999 126.964 122.820 0.243 0.000 2.539 350 A HA 0.479 5.056 4.320 0.429 0.000 0.272 350 A C -0.536 177.259 177.584 0.351 0.000 1.286 350 A CA -0.500 51.737 52.037 0.334 0.000 0.792 350 A CB 0.880 20.056 19.000 0.293 0.000 1.355 350 A HN 0.787 nan 8.150 nan 0.000 0.472 351 D N -0.474 120.133 120.400 0.345 0.000 2.812 351 D HA -0.122 4.775 4.640 0.429 0.000 0.237 351 D C 0.033 176.376 176.300 0.073 0.000 1.162 351 D CA 0.652 54.811 54.000 0.265 0.000 0.740 351 D CB -0.765 40.181 40.800 0.243 0.000 1.000 351 D HN 0.456 nan 8.370 nan 0.000 0.416 352 L N -0.290 120.885 121.223 -0.080 0.000 2.629 352 L HA 0.121 4.718 4.340 0.429 0.000 0.230 352 L C 2.504 179.191 176.870 -0.305 0.000 1.151 352 L CA 0.431 55.026 54.840 -0.409 0.000 0.924 352 L CB 0.167 41.829 42.059 -0.661 0.000 1.137 352 L HN 0.255 nan 8.230 nan 0.000 0.457 353 G N 0.389 109.129 108.800 -0.100 0.000 2.448 353 G HA2 -0.163 4.054 3.960 0.429 0.000 0.219 353 G HA3 -0.163 4.054 3.960 0.429 0.000 0.219 353 G C 1.362 176.225 174.900 -0.060 0.000 1.127 353 G CA 0.381 45.464 45.100 -0.028 0.000 0.766 353 G HN 0.352 nan 8.290 nan 0.000 0.552 354 L N 0.684 121.853 121.223 -0.090 0.000 2.628 354 L HA 0.382 4.979 4.340 0.429 0.000 0.229 354 L C 1.545 178.336 176.870 -0.131 0.000 1.137 354 L CA -0.557 54.247 54.840 -0.059 0.000 0.909 354 L CB 0.031 42.097 42.059 0.013 0.000 1.137 354 L HN 0.193 nan 8.230 nan 0.000 0.470 355 A N 0.855 123.548 122.820 -0.211 0.000 2.386 355 A HA 0.462 5.039 4.320 0.429 0.000 0.248 355 A C 0.011 177.495 177.584 -0.166 0.000 1.082 355 A CA -0.204 51.710 52.037 -0.205 0.000 0.789 355 A CB 0.474 19.326 19.000 -0.246 0.000 1.025 355 A HN 0.071 nan 8.150 nan 0.000 0.490 356 V N -0.195 119.625 119.914 -0.157 0.000 2.715 356 V HA 0.804 5.181 4.120 0.429 0.000 0.310 356 V C -0.268 175.840 176.094 0.025 0.000 1.054 356 V CA -1.086 61.136 62.300 -0.130 0.000 0.928 356 V CB 1.521 33.151 31.823 -0.322 0.000 1.007 356 V HN 0.897 nan 8.190 nan 0.000 0.437 357 R N 1.085 121.569 120.500 -0.026 0.000 2.562 357 R HA 0.523 5.120 4.340 0.429 0.000 0.298 357 R C -1.282 174.899 176.300 -0.199 0.000 0.961 357 R CA -0.829 55.215 56.100 -0.095 0.000 0.881 357 R CB 1.899 32.127 30.300 -0.121 0.000 1.159 357 R HN 0.960 nan 8.270 nan 0.000 0.450 358 H N 1.016 119.712 119.070 -0.624 0.000 2.517 358 H HA 0.133 4.946 4.556 0.428 0.000 0.317 358 H C -1.038 174.061 175.328 -0.382 0.000 1.080 358 H CA -0.586 55.021 56.048 -0.736 0.000 1.301 358 H CB 1.006 29.857 29.762 -1.519 0.000 1.425 358 H HN 0.395 nan 8.280 nan 0.000 0.471 359 D N 2.702 122.715 120.400 -0.645 0.000 2.411 359 D HA 0.054 4.952 4.640 0.429 0.000 0.225 359 D C 0.826 176.683 176.300 -0.738 0.000 1.156 359 D CA 0.098 53.787 54.000 -0.518 0.000 0.874 359 D CB 0.604 41.233 40.800 -0.285 0.000 1.034 359 D HN 0.613 nan 8.370 nan 0.000 0.502 360 S N 2.649 117.999 115.700 -0.583 0.000 2.423 360 S HA -0.129 4.598 4.470 0.429 0.000 0.231 360 S C 2.066 176.564 174.600 -0.171 0.000 1.014 360 S CA 0.574 58.566 58.200 -0.346 0.000 0.965 360 S CB -0.133 63.009 63.200 -0.097 0.000 0.785 360 S HN 0.409 nan 8.310 nan 0.000 0.495 361 A N 2.286 125.011 122.820 -0.157 0.000 1.883 361 A HA -0.081 4.496 4.320 0.429 0.000 0.217 361 A C 2.476 180.011 177.584 -0.082 0.000 1.186 361 A CA 2.251 54.231 52.037 -0.094 0.000 0.624 361 A CB -1.380 17.570 19.000 -0.084 0.000 0.822 361 A HN 0.808 nan 8.150 nan 0.000 0.444 362 T N -4.775 109.712 114.554 -0.112 0.000 3.044 362 T HA 0.442 5.049 4.350 0.429 0.000 0.260 362 T C 0.591 175.256 174.700 -0.059 0.000 1.019 362 T CA 1.473 63.530 62.100 -0.072 0.000 0.921 362 T CB -0.482 68.347 68.868 -0.063 0.000 1.053 362 T HN 1.559 nan 8.240 nan 0.000 0.533 363 D N 0.501 120.837 120.400 -0.107 0.000 2.800 363 D HA -0.140 4.757 4.640 0.429 0.000 0.232 363 D C 0.278 176.622 176.300 0.073 0.000 1.137 363 D CA 1.146 55.159 54.000 0.022 0.000 0.718 363 D CB -2.614 38.251 40.800 0.108 0.000 1.084 363 D HN 1.071 nan 8.370 nan 0.000 0.432 364 T N -2.899 111.611 114.554 -0.074 0.000 2.885 364 T HA 0.741 5.348 4.350 0.429 0.000 0.285 364 T C 0.056 174.756 174.700 -0.000 0.000 1.019 364 T CA -0.825 61.279 62.100 0.007 0.000 1.010 364 T CB 2.278 71.132 68.868 -0.023 0.000 1.022 364 T HN 0.685 nan 8.240 nan 0.000 0.466 365 I N 2.753 123.382 120.570 0.098 0.000 2.428 365 I HA 0.237 4.664 4.170 0.429 0.000 0.296 365 I C 1.357 177.479 176.117 0.009 0.000 0.985 365 I CA -0.814 60.541 61.300 0.092 0.000 1.260 365 I CB 1.497 39.609 38.000 0.186 0.000 1.389 365 I HN 0.874 nan 8.210 nan 0.000 0.484 366 D N 5.890 126.269 120.400 -0.035 0.000 2.312 366 D HA -0.080 4.817 4.640 0.429 0.000 0.211 366 D C 0.423 176.706 176.300 -0.029 0.000 0.964 366 D CA 0.807 54.779 54.000 -0.047 0.000 0.877 366 D CB 0.181 40.938 40.800 -0.071 0.000 0.924 366 D HN 0.491 nan 8.370 nan 0.000 0.515 367 I N -3.834 116.721 120.570 -0.025 0.000 2.957 367 I HA 0.680 5.107 4.170 0.429 0.000 0.310 367 I C -0.794 175.327 176.117 0.008 0.000 1.063 367 I CA -1.769 59.522 61.300 -0.014 0.000 1.033 367 I CB 2.250 40.233 38.000 -0.028 0.000 1.230 367 I HN -0.196 nan 8.210 nan 0.000 0.447 368 A N 4.287 127.118 122.820 0.017 0.000 2.527 368 A HA 0.558 5.135 4.320 0.429 0.000 0.313 368 A C -2.072 175.539 177.584 0.045 0.000 1.410 368 A CA -1.198 50.861 52.037 0.037 0.000 1.060 368 A CB -1.052 17.967 19.000 0.032 0.000 1.137 368 A HN 0.638 nan 8.150 nan 0.000 0.542 369 P HA 0.357 nan 4.420 nan 0.000 0.275 369 P C -0.211 177.148 177.300 0.098 0.000 1.227 369 P CA -0.119 63.030 63.100 0.083 0.000 0.781 369 P CB 0.644 32.448 31.700 0.173 0.000 0.906 370 N N -0.728 118.024 118.700 0.086 0.000 2.430 370 N HA 0.480 5.477 4.740 0.429 0.000 0.292 370 N C 0.382 175.949 175.510 0.093 0.000 1.051 370 N CA -0.306 52.791 53.050 0.079 0.000 0.917 370 N CB -0.124 38.403 38.487 0.067 0.000 1.164 370 N HN 0.856 nan 8.380 nan 0.000 0.484 371 H N 0.522 119.637 119.070 0.076 0.000 2.964 371 H HA 0.543 5.356 4.556 0.429 0.000 0.328 371 H C 0.989 176.355 175.328 0.064 0.000 1.030 371 H CA 0.631 56.719 56.048 0.066 0.000 1.445 371 H CB -0.190 29.596 29.762 0.039 0.000 1.449 371 H HN 0.965 nan 8.280 nan 0.000 0.581 372 R N 1.495 122.036 120.500 0.068 0.000 3.084 372 R HA -0.151 4.446 4.340 0.429 0.000 0.258 372 R C 1.073 177.417 176.300 0.074 0.000 0.914 372 R CA 0.696 56.832 56.100 0.060 0.000 0.646 372 R CB -2.260 28.060 30.300 0.034 0.000 1.330 372 R HN 0.979 nan 8.270 nan 0.000 0.465 373 V N -2.011 117.959 119.914 0.094 0.000 3.307 373 V HA 0.227 4.604 4.120 0.429 0.000 0.253 373 V C 1.341 177.498 176.094 0.106 0.000 1.149 373 V CA 1.120 63.481 62.300 0.102 0.000 1.112 373 V CB 0.367 32.255 31.823 0.107 0.000 0.777 373 V HN 0.479 nan 8.190 nan 0.000 0.464 374 G N 0.667 109.533 108.800 0.110 0.000 2.553 374 G HA2 0.394 4.611 3.960 0.429 0.000 0.278 374 G HA3 0.394 4.611 3.960 0.429 0.000 0.278 374 G C -0.219 174.747 174.900 0.109 0.000 1.349 374 G CA 0.038 45.210 45.100 0.119 0.000 1.037 374 G HN 0.313 nan 8.290 nan 0.000 0.508 375 T N 0.519 115.150 114.554 0.127 0.000 2.834 375 T HA 0.134 4.741 4.350 0.429 0.000 0.298 375 T C 1.419 176.227 174.700 0.179 0.000 0.966 375 T CA -0.024 62.165 62.100 0.149 0.000 1.141 375 T CB 1.340 70.318 68.868 0.184 0.000 0.905 375 T HN 0.482 nan 8.240 nan 0.000 0.535 376 K N 2.419 122.888 120.400 0.114 0.000 2.032 376 K HA -0.149 4.429 4.320 0.429 0.000 0.209 376 K C 2.421 179.053 176.600 0.054 0.000 1.048 376 K CA 1.127 57.453 56.287 0.065 0.000 0.927 376 K CB -0.032 32.482 32.500 0.024 0.000 0.712 376 K HN 0.396 nan 8.250 nan 0.000 0.441 377 R N -0.076 120.467 120.500 0.072 0.000 2.170 377 R HA -0.189 4.408 4.340 0.429 0.000 0.242 377 R C 1.066 177.341 176.300 -0.040 0.000 1.145 377 R CA 1.637 57.727 56.100 -0.018 0.000 0.984 377 R CB -0.038 30.250 30.300 -0.020 0.000 0.869 377 R HN 0.315 nan 8.270 nan 0.000 0.455 378 Y N -0.790 119.594 120.300 0.140 0.000 2.467 378 Y HA 0.246 5.054 4.550 0.430 0.000 0.250 378 Y C 0.429 176.485 175.900 0.260 0.000 1.155 378 Y CA -0.376 57.858 58.100 0.223 0.000 1.249 378 Y CB 0.406 38.967 38.460 0.169 0.000 1.146 378 Y HN -0.077 nan 8.280 nan 0.000 0.524 379 M N 0.992 120.735 119.600 0.238 0.000 2.252 379 M HA 0.198 4.935 4.480 0.429 0.000 0.348 379 M C 0.697 176.926 176.300 -0.118 0.000 1.334 379 M CA -0.165 55.189 55.300 0.089 0.000 1.071 379 M CB 0.480 33.088 32.600 0.013 0.000 1.763 379 M HN 0.214 nan 8.290 nan 0.000 0.452 380 A N 5.550 128.203 122.820 -0.279 0.000 2.448 380 A HA 0.244 4.821 4.320 0.429 0.000 0.239 380 A C -1.680 175.584 177.584 -0.534 0.000 1.080 380 A CA -1.203 50.349 52.037 -0.808 0.000 0.779 380 A CB -0.454 18.273 19.000 -0.456 0.000 1.026 380 A HN 0.625 nan 8.150 nan 0.000 0.499 381 P HA -0.236 nan 4.420 nan 0.000 0.214 381 P C 1.302 178.481 177.300 -0.203 0.000 1.163 381 P CA 1.829 64.751 63.100 -0.298 0.000 0.889 381 P CB -0.036 31.535 31.700 -0.214 0.000 0.790 382 E N -0.207 119.881 120.200 -0.187 0.000 2.265 382 E HA -0.099 4.508 4.350 0.429 0.000 0.196 382 E C 1.737 178.257 176.600 -0.134 0.000 0.996 382 E CA 1.176 57.492 56.400 -0.140 0.000 0.832 382 E CB -1.190 28.430 29.700 -0.133 0.000 0.756 382 E HN 0.125 nan 8.360 nan 0.000 0.491 383 V N 1.628 121.454 119.914 -0.147 0.000 2.379 383 V HA -0.153 4.225 4.120 0.429 0.000 0.243 383 V C 2.644 178.685 176.094 -0.089 0.000 1.035 383 V CA 1.050 63.288 62.300 -0.104 0.000 1.035 383 V CB -0.487 31.289 31.823 -0.078 0.000 0.673 383 V HN 0.163 nan 8.190 nan 0.000 0.457 384 L N 1.323 122.475 121.223 -0.117 0.000 2.127 384 L HA -0.182 4.415 4.340 0.429 0.000 0.211 384 L C 1.867 178.686 176.870 -0.086 0.000 1.089 384 L CA 1.928 56.706 54.840 -0.104 0.000 0.757 384 L CB -0.601 41.373 42.059 -0.141 0.000 0.899 384 L HN 0.606 nan 8.230 nan 0.000 0.434 385 D N -1.315 119.031 120.400 -0.089 0.000 2.402 385 D HA 0.105 5.003 4.640 0.429 0.000 0.216 385 D C 0.725 176.989 176.300 -0.059 0.000 1.128 385 D CA 0.735 54.693 54.000 -0.070 0.000 0.833 385 D CB -0.422 40.336 40.800 -0.071 0.000 0.971 385 D HN 0.318 nan 8.370 nan 0.000 0.503 386 D N -0.102 120.262 120.400 -0.061 0.000 2.983 386 D HA -0.252 4.645 4.640 0.429 0.000 0.225 386 D C 1.188 177.455 176.300 -0.054 0.000 1.174 386 D CA 1.327 55.297 54.000 -0.050 0.000 0.831 386 D CB -2.480 38.300 40.800 -0.034 0.000 1.104 386 D HN 0.501 nan 8.370 nan 0.000 0.421 387 S N -1.353 114.307 115.700 -0.066 0.000 2.528 387 S HA 0.284 5.012 4.470 0.429 0.000 0.219 387 S C 1.070 175.624 174.600 -0.077 0.000 0.985 387 S CA 0.454 58.617 58.200 -0.062 0.000 0.914 387 S CB 0.062 63.227 63.200 -0.058 0.000 0.776 387 S HN 1.243 nan 8.310 nan 0.000 0.526 388 I N 3.162 123.670 120.570 -0.104 0.000 2.775 388 I HA 0.003 4.431 4.170 0.429 0.000 0.290 388 I C -0.136 175.898 176.117 -0.139 0.000 1.203 388 I CA 0.083 61.293 61.300 -0.150 0.000 1.433 388 I CB 0.349 38.221 38.000 -0.213 0.000 1.354 388 I HN 0.138 nan 8.210 nan 0.000 0.579 389 N N 8.477 127.094 118.700 -0.139 0.000 2.521 389 N HA 0.175 5.173 4.740 0.429 0.000 0.236 389 N C 0.436 175.861 175.510 -0.143 0.000 1.067 389 N CA -0.239 52.758 53.050 -0.088 0.000 0.939 389 N CB 0.774 39.247 38.487 -0.023 0.000 1.201 389 N HN 0.617 nan 8.380 nan 0.000 0.511 390 M N 1.507 121.035 119.600 -0.119 0.000 2.686 390 M HA -0.035 4.702 4.480 0.429 0.000 0.246 390 M C 1.320 177.702 176.300 0.136 0.000 1.096 390 M CA 0.595 55.848 55.300 -0.078 0.000 1.076 390 M CB -0.395 32.255 32.600 0.084 0.000 1.504 390 M HN 0.475 nan 8.290 nan 0.000 0.524 391 K N 0.277 120.738 120.400 0.102 0.000 2.684 391 K HA 0.107 4.684 4.320 0.429 0.000 0.215 391 K C -0.617 176.097 176.600 0.190 0.000 1.073 391 K CA 0.112 56.487 56.287 0.148 0.000 1.197 391 K CB -0.666 31.887 32.500 0.088 0.000 0.955 391 K HN 0.348 nan 8.250 nan 0.000 0.473 392 H N -1.162 117.936 119.070 0.048 0.000 3.018 392 H HA 0.377 5.191 4.556 0.429 0.000 0.334 392 H C -0.093 175.262 175.328 0.045 0.000 0.983 392 H CA -2.030 54.037 56.048 0.031 0.000 1.363 392 H CB 0.594 30.331 29.762 -0.042 0.000 1.668 392 H HN 0.083 nan 8.280 nan 0.000 0.513 393 F N 3.382 123.347 119.950 0.024 0.000 2.293 393 F HA -0.057 4.727 4.527 0.428 0.000 0.300 393 F C 1.998 177.636 175.800 -0.271 0.000 1.086 393 F CA 1.489 59.435 58.000 -0.091 0.000 1.375 393 F CB 0.302 39.014 39.000 -0.481 0.000 1.045 393 F HN 0.624 nan 8.300 nan 0.000 0.516 394 E N -0.035 119.802 120.200 -0.605 0.000 2.160 394 E HA -0.164 4.444 4.350 0.429 0.000 0.195 394 E C 2.185 178.451 176.600 -0.558 0.000 0.991 394 E CA 1.531 57.564 56.400 -0.612 0.000 0.810 394 E CB -0.348 28.952 29.700 -0.666 0.000 0.742 394 E HN 0.315 nan 8.360 nan 0.000 0.466 395 S N -0.479 114.859 115.700 -0.604 0.000 2.382 395 S HA -0.122 4.606 4.470 0.429 0.000 0.228 395 S C 1.480 175.782 174.600 -0.496 0.000 1.027 395 S CA 1.090 59.005 58.200 -0.476 0.000 0.991 395 S CB -0.373 62.541 63.200 -0.477 0.000 0.823 395 S HN 0.301 nan 8.310 nan 0.000 0.469 396 F N 1.802 121.469 119.950 -0.472 0.000 2.163 396 F HA 0.051 4.835 4.527 0.428 0.000 0.297 396 F C 2.253 177.781 175.800 -0.453 0.000 1.094 396 F CA 0.749 58.472 58.000 -0.461 0.000 1.290 396 F CB -0.359 38.263 39.000 -0.630 0.000 1.017 396 F HN 0.056 nan 8.300 nan 0.000 0.483 397 K N 0.171 120.282 120.400 -0.481 0.000 2.097 397 K HA -0.157 4.420 4.320 0.429 0.000 0.206 397 K C 2.119 178.631 176.600 -0.147 0.000 1.049 397 K CA 1.340 57.306 56.287 -0.535 0.000 0.933 397 K CB -0.283 31.787 32.500 -0.717 0.000 0.717 397 K HN 0.245 nan 8.250 nan 0.000 0.442 398 R N 0.535 120.948 120.500 -0.146 0.000 2.092 398 R HA -0.064 4.534 4.340 0.429 0.000 0.231 398 R C 2.397 178.718 176.300 0.035 0.000 1.119 398 R CA 1.178 57.257 56.100 -0.035 0.000 0.970 398 R CB -0.336 29.921 30.300 -0.072 0.000 0.864 398 R HN 0.184 nan 8.270 nan 0.000 0.440 399 A N 1.422 124.239 122.820 -0.005 0.000 1.902 399 A HA -0.196 4.382 4.320 0.429 0.000 0.217 399 A C 1.465 179.149 177.584 0.167 0.000 1.181 399 A CA 1.795 53.867 52.037 0.059 0.000 0.623 399 A CB -0.419 18.588 19.000 0.012 0.000 0.818 399 A HN 0.148 nan 8.150 nan 0.000 0.443 400 D N 0.145 120.637 120.400 0.155 0.000 2.133 400 D HA -0.157 4.740 4.640 0.429 0.000 0.195 400 D C 1.804 178.193 176.300 0.148 0.000 0.997 400 D CA 1.094 55.205 54.000 0.184 0.000 0.840 400 D CB -0.253 40.726 40.800 0.298 0.000 0.947 400 D HN 0.366 nan 8.370 nan 0.000 0.452 401 I N 0.019 120.681 120.570 0.154 0.000 2.252 401 I HA -0.247 4.181 4.170 0.429 0.000 0.245 401 I C 2.260 178.434 176.117 0.095 0.000 1.102 401 I CA 0.801 62.146 61.300 0.075 0.000 1.385 401 I CB -0.994 37.054 38.000 0.081 0.000 1.064 401 I HN 0.088 nan 8.210 nan 0.000 0.414 402 Y N 2.285 122.639 120.300 0.090 0.000 2.128 402 Y HA -0.270 4.538 4.550 0.430 0.000 0.284 402 Y C 2.626 178.668 175.900 0.236 0.000 1.154 402 Y CA 2.132 60.348 58.100 0.193 0.000 1.149 402 Y CB -0.272 38.288 38.460 0.167 0.000 0.976 402 Y HN 0.109 nan 8.280 nan 0.000 0.505 403 A N 0.431 123.442 122.820 0.318 0.000 1.902 403 A HA -0.236 4.341 4.320 0.429 0.000 0.217 403 A C 2.459 180.123 177.584 0.134 0.000 1.181 403 A CA 1.898 54.100 52.037 0.275 0.000 0.623 403 A CB -0.902 18.262 19.000 0.273 0.000 0.818 403 A HN 0.681 nan 8.150 nan 0.000 0.443 404 M N -0.420 119.171 119.600 -0.015 0.000 2.175 404 M HA -0.075 4.662 4.480 0.429 0.000 0.264 404 M C 2.096 178.174 176.300 -0.370 0.000 1.063 404 M CA 1.585 56.754 55.300 -0.218 0.000 1.119 404 M CB -0.406 31.972 32.600 -0.371 0.000 1.377 404 M HN 0.450 nan 8.290 nan 0.000 0.415 405 G N 0.759 109.389 108.800 -0.283 0.000 2.476 405 G HA2 -0.243 3.974 3.960 0.429 0.000 0.218 405 G HA3 -0.243 3.974 3.960 0.429 0.000 0.218 405 G C 1.372 176.436 174.900 0.273 0.000 1.164 405 G CA 1.035 45.992 45.100 -0.238 0.000 0.768 405 G HN 0.468 nan 8.290 nan 0.000 0.560 406 L N 0.183 121.658 121.223 0.420 0.000 2.083 406 L HA -0.092 4.505 4.340 0.429 0.000 0.209 406 L C 2.987 180.157 176.870 0.500 0.000 1.083 406 L CA 0.449 55.520 54.840 0.386 0.000 0.752 406 L CB -0.527 41.557 42.059 0.041 0.000 0.899 406 L HN 0.109 nan 8.230 nan 0.000 0.433 407 V N -0.735 119.434 119.914 0.425 0.000 2.358 407 V HA -0.255 4.123 4.120 0.429 0.000 0.246 407 V C 2.384 178.788 176.094 0.517 0.000 1.047 407 V CA 1.568 64.138 62.300 0.450 0.000 1.035 407 V CB -0.621 31.387 31.823 0.308 0.000 0.658 407 V HN 0.198 nan 8.190 nan 0.000 0.452 408 F N -0.677 119.391 119.950 0.196 0.000 2.126 408 F HA -0.206 4.576 4.527 0.426 0.000 0.299 408 F C 2.216 178.114 175.800 0.163 0.000 1.096 408 F CA 1.184 59.248 58.000 0.105 0.000 1.255 408 F CB -1.214 37.794 39.000 0.013 0.000 0.997 408 F HN 0.307 nan 8.300 nan 0.000 0.479 409 W N 1.510 123.015 121.300 0.341 0.000 2.333 409 W HA -0.215 4.702 4.660 0.428 0.000 0.316 409 W C 2.362 179.041 176.519 0.266 0.000 1.215 409 W CA 2.329 59.890 57.345 0.359 0.000 1.278 409 W CB -0.532 29.225 29.460 0.494 0.000 1.154 409 W HN 0.094 nan 8.180 nan 0.000 0.486 410 E N 0.020 120.505 120.200 0.476 0.000 2.114 410 E HA -0.299 4.308 4.350 0.429 0.000 0.199 410 E C 2.064 178.706 176.600 0.071 0.000 1.008 410 E CA 2.207 58.739 56.400 0.220 0.000 0.810 410 E CB -0.570 29.413 29.700 0.471 0.000 0.739 410 E HN 0.418 nan 8.360 nan 0.000 0.456 411 I N 0.799 121.431 120.570 0.103 0.000 2.163 411 I HA -0.244 4.183 4.170 0.429 0.000 0.240 411 I C 2.590 178.619 176.117 -0.148 0.000 1.081 411 I CA 0.923 62.223 61.300 0.000 0.000 1.353 411 I CB -0.359 37.621 38.000 -0.033 0.000 1.054 411 I HN 0.075 nan 8.210 nan 0.000 0.407 412 A N 0.871 123.533 122.820 -0.264 0.000 1.940 412 A HA -0.242 4.336 4.320 0.429 0.000 0.219 412 A C 2.367 179.683 177.584 -0.447 0.000 1.176 412 A CA 1.640 53.348 52.037 -0.549 0.000 0.631 412 A CB -0.693 17.722 19.000 -0.974 0.000 0.814 412 A HN 0.328 nan 8.150 nan 0.000 0.446 413 R N -1.032 119.324 120.500 -0.240 0.000 2.139 413 R HA -0.100 4.497 4.340 0.429 0.000 0.243 413 R C 1.544 177.817 176.300 -0.044 0.000 1.145 413 R CA 1.296 57.350 56.100 -0.076 0.000 0.976 413 R CB -0.158 29.926 30.300 -0.360 0.000 0.866 413 R HN 0.335 nan 8.270 nan 0.000 0.449 414 R N -0.340 120.107 120.500 -0.089 0.000 2.334 414 R HA 0.081 4.679 4.340 0.429 0.000 0.216 414 R C 0.293 176.526 176.300 -0.111 0.000 0.905 414 R CA -0.031 56.021 56.100 -0.079 0.000 1.064 414 R CB -0.426 29.840 30.300 -0.058 0.000 1.046 414 R HN 0.101 nan 8.270 nan 0.000 0.508 415 C N 2.392 121.618 119.300 -0.124 0.000 2.520 415 C HA 0.278 4.995 4.460 0.429 0.000 0.369 415 C C 0.808 175.763 174.990 -0.057 0.000 1.244 415 C CA -0.196 58.743 59.018 -0.131 0.000 1.677 415 C CB -0.871 26.741 27.740 -0.213 0.000 2.324 415 C HN 0.282 nan 8.230 nan 0.000 0.557 416 S N 6.424 122.098 115.700 -0.044 0.000 2.410 416 S HA 0.582 5.309 4.470 0.429 0.000 0.304 416 S C -0.382 174.230 174.600 0.020 0.000 1.095 416 S CA -0.472 57.755 58.200 0.044 0.000 1.089 416 S CB -0.135 63.085 63.200 0.034 0.000 0.968 416 S HN 0.708 nan 8.310 nan 0.000 0.480 417 I N 3.933 124.522 120.570 0.032 0.000 2.362 417 I HA 0.386 4.813 4.170 0.429 0.000 0.289 417 I C 1.197 177.329 176.117 0.025 0.000 0.994 417 I CA -0.656 60.652 61.300 0.012 0.000 1.158 417 I CB 1.358 39.358 38.000 0.000 0.000 1.315 417 I HN 0.839 nan 8.210 nan 0.000 0.451 418 G N 4.376 113.186 108.800 0.016 0.000 2.258 418 G HA2 -0.183 4.034 3.960 0.429 0.000 0.274 418 G HA3 -0.183 4.034 3.960 0.429 0.000 0.274 418 G C 0.999 175.912 174.900 0.021 0.000 1.021 418 G CA 0.668 45.777 45.100 0.015 0.000 0.798 418 G HN 1.469 nan 8.290 nan 0.000 0.507 419 G N -1.514 107.311 108.800 0.041 0.000 2.217 419 G HA2 -0.261 3.956 3.960 0.429 0.000 0.246 419 G HA3 -0.261 3.956 3.960 0.429 0.000 0.246 419 G C 0.433 175.353 174.900 0.033 0.000 0.990 419 G CA 0.338 45.468 45.100 0.051 0.000 0.627 419 G HN 1.335 nan 8.290 nan 0.000 0.522 420 I N 3.409 123.995 120.570 0.026 0.000 2.325 420 I HA 0.509 4.937 4.170 0.429 0.000 0.291 420 I C 0.641 176.793 176.117 0.058 0.000 1.019 420 I CA -0.636 60.651 61.300 -0.020 0.000 1.302 420 I CB 0.711 38.711 38.000 0.001 0.000 1.401 420 I HN 0.455 nan 8.210 nan 0.000 0.485 421 H N 3.639 122.715 119.070 0.011 0.000 3.014 421 H HA 0.547 5.363 4.556 0.434 0.000 0.337 421 H C -1.603 173.726 175.328 0.002 0.000 1.320 421 H CA -1.055 54.999 56.048 0.011 0.000 1.128 421 H CB 1.416 31.168 29.762 -0.017 0.000 1.862 421 H HN 0.350 nan 8.280 nan 0.000 0.536 422 E N 0.921 121.212 120.200 0.152 0.000 2.248 422 E HA 0.197 4.804 4.350 0.429 0.000 0.272 422 E C -0.609 176.045 176.600 0.090 0.000 1.008 422 E CA -0.615 55.809 56.400 0.039 0.000 0.856 422 E CB 0.853 30.542 29.700 -0.019 0.000 1.120 422 E HN 0.389 nan 8.360 nan 0.000 0.397 423 D N 0.640 121.041 120.400 0.000 0.000 2.378 423 D HA -0.074 4.823 4.640 0.429 0.000 0.238 423 D C -0.410 175.835 176.300 -0.092 0.000 1.180 423 D CA 0.106 54.104 54.000 -0.003 0.000 0.895 423 D CB 0.202 40.975 40.800 -0.045 0.000 1.192 423 D HN 0.364 nan 8.370 nan 0.000 0.438 424 Y N 1.140 121.368 120.300 -0.120 0.000 2.465 424 Y HA 0.087 4.901 4.550 0.441 0.000 0.331 424 Y C -0.202 175.604 175.900 -0.157 0.000 1.102 424 Y CA 0.440 58.451 58.100 -0.149 0.000 1.358 424 Y CB 0.342 38.697 38.460 -0.175 0.000 1.213 424 Y HN 0.074 nan 8.280 nan 0.000 0.525 425 Q N 5.795 124.850 119.800 -1.242 0.000 2.421 425 Q HA 0.392 4.989 4.340 0.429 0.000 0.280 425 Q C -1.042 174.502 176.000 -0.761 0.000 1.085 425 Q CA -1.009 54.277 55.803 -0.861 0.000 0.807 425 Q CB 2.733 30.964 28.738 -0.846 0.000 1.405 425 Q HN 0.813 nan 8.270 nan 0.000 0.419 426 L N 2.785 123.989 121.223 -0.032 0.000 2.453 426 L HA 0.307 4.904 4.340 0.429 0.000 0.261 426 L C -1.913 175.121 176.870 0.274 0.000 1.179 426 L CA -1.572 53.445 54.840 0.294 0.000 0.813 426 L CB 0.300 42.594 42.059 0.392 0.000 1.110 426 L HN 0.287 nan 8.230 nan 0.000 0.466 427 P HA -0.005 nan 4.420 nan 0.000 0.271 427 P C -0.910 176.221 177.300 -0.281 0.000 1.216 427 P CA 0.201 63.032 63.100 -0.449 0.000 0.776 427 P CB 0.278 31.606 31.700 -0.619 0.000 0.881 428 Y N -0.173 119.912 120.300 -0.358 0.000 4.729 428 Y HA -0.303 4.504 4.550 0.428 0.000 0.239 428 Y C 1.578 177.374 175.900 -0.174 0.000 1.043 428 Y CA 1.007 58.932 58.100 -0.292 0.000 2.045 428 Y CB -3.493 34.799 38.460 -0.281 0.000 1.599 428 Y HN 0.472 nan 8.280 nan 0.000 0.655 429 Y N 0.923 121.219 120.300 -0.005 0.000 2.241 429 Y HA -0.210 4.598 4.550 0.431 0.000 0.286 429 Y C 1.793 177.712 175.900 0.032 0.000 1.166 429 Y CA 1.758 59.884 58.100 0.044 0.000 1.203 429 Y CB -0.629 37.875 38.460 0.074 0.000 0.977 429 Y HN 0.323 nan 8.280 nan 0.000 0.529 430 D N -0.122 119.589 120.400 -1.150 0.000 2.347 430 D HA -0.052 4.846 4.640 0.429 0.000 0.215 430 D C 1.404 177.502 176.300 -0.337 0.000 0.976 430 D CA 0.884 54.384 54.000 -0.832 0.000 0.884 430 D CB -0.417 39.857 40.800 -0.877 0.000 0.915 430 D HN 0.564 nan 8.370 nan 0.000 0.526 431 L N -0.324 120.768 121.223 -0.218 0.000 2.902 431 L HA 0.220 4.817 4.340 0.429 0.000 0.254 431 L C 0.267 177.087 176.870 -0.083 0.000 1.115 431 L CA -0.148 54.622 54.840 -0.118 0.000 0.947 431 L CB 1.244 43.263 42.059 -0.066 0.000 1.369 431 L HN -0.020 nan 8.230 nan 0.000 0.538 432 V N -3.943 115.934 119.914 -0.061 0.000 3.040 432 V HA 0.702 5.079 4.120 0.429 0.000 0.312 432 V C -2.684 173.402 176.094 -0.014 0.000 1.115 432 V CA -1.925 60.346 62.300 -0.049 0.000 0.998 432 V CB 1.423 33.204 31.823 -0.070 0.000 1.042 432 V HN -0.148 nan 8.190 nan 0.000 0.433 433 P HA 0.348 nan 4.420 nan 0.000 0.275 433 P C -0.112 177.210 177.300 0.037 0.000 1.270 433 P CA -0.160 62.949 63.100 0.015 0.000 0.791 433 P CB 0.234 31.939 31.700 0.007 0.000 1.089 434 S N -0.089 115.642 115.700 0.053 0.000 2.572 434 S HA 0.060 4.787 4.470 0.429 0.000 0.279 434 S C 0.088 174.712 174.600 0.041 0.000 1.341 434 S CA 0.233 58.471 58.200 0.063 0.000 1.043 434 S CB -0.599 62.644 63.200 0.071 0.000 0.887 434 S HN 0.639 nan 8.310 nan 0.000 0.516 435 D N 1.478 121.903 120.400 0.042 0.000 2.812 435 D HA -0.103 4.794 4.640 0.429 0.000 0.237 435 D C -2.343 173.966 176.300 0.014 0.000 1.162 435 D CA 0.091 54.107 54.000 0.027 0.000 0.740 435 D CB -0.500 40.312 40.800 0.020 0.000 1.000 435 D HN 0.256 nan 8.370 nan 0.000 0.416 436 P HA 0.207 nan 4.420 nan 0.000 0.277 436 P C -0.148 177.140 177.300 -0.019 0.000 1.240 436 P CA -0.491 62.601 63.100 -0.015 0.000 0.798 436 P CB 1.086 32.765 31.700 -0.035 0.000 0.979 437 S N 0.486 116.169 115.700 -0.029 0.000 2.652 437 S HA 0.172 4.899 4.470 0.429 0.000 0.270 437 S C 1.497 176.071 174.600 -0.043 0.000 1.243 437 S CA -0.782 57.402 58.200 -0.027 0.000 0.999 437 S CB 0.359 63.544 63.200 -0.025 0.000 0.973 437 S HN 0.208 nan 8.310 nan 0.000 0.544 438 V N 1.833 121.725 119.914 -0.036 0.000 2.324 438 V HA -0.190 4.188 4.120 0.429 0.000 0.250 438 V C 3.297 179.352 176.094 -0.065 0.000 1.060 438 V CA 2.747 65.017 62.300 -0.049 0.000 1.042 438 V CB -1.927 29.876 31.823 -0.033 0.000 0.650 438 V HN 1.038 nan 8.190 nan 0.000 0.450 439 E N -0.330 119.837 120.200 -0.054 0.000 2.077 439 E HA -0.317 4.290 4.350 0.429 0.000 0.193 439 E C 1.958 178.514 176.600 -0.073 0.000 0.989 439 E CA 1.638 58.003 56.400 -0.057 0.000 0.800 439 E CB -0.592 29.082 29.700 -0.043 0.000 0.746 439 E HN 0.813 nan 8.360 nan 0.000 0.452 440 E N -0.728 119.428 120.200 -0.073 0.000 2.047 440 E HA -0.119 4.488 4.350 0.429 0.000 0.191 440 E C 2.331 178.851 176.600 -0.132 0.000 0.987 440 E CA 1.399 57.747 56.400 -0.087 0.000 0.799 440 E CB -0.099 29.559 29.700 -0.071 0.000 0.752 440 E HN 0.347 nan 8.360 nan 0.000 0.449 441 M N 0.225 119.734 119.600 -0.152 0.000 2.108 441 M HA -0.158 4.579 4.480 0.429 0.000 0.261 441 M C 2.257 178.417 176.300 -0.232 0.000 1.066 441 M CA 1.508 56.667 55.300 -0.236 0.000 1.107 441 M CB -0.888 31.584 32.600 -0.214 0.000 1.356 441 M HN 0.049 nan 8.290 nan 0.000 0.406 442 R N 0.531 120.934 120.500 -0.161 0.000 2.092 442 R HA -0.130 4.467 4.340 0.429 0.000 0.231 442 R C 2.083 178.307 176.300 -0.127 0.000 1.119 442 R CA 1.347 57.363 56.100 -0.140 0.000 0.970 442 R CB 0.028 30.267 30.300 -0.103 0.000 0.864 442 R HN 0.317 nan 8.270 nan 0.000 0.440 443 K N -0.329 120.003 120.400 -0.113 0.000 2.147 443 K HA -0.095 4.482 4.320 0.429 0.000 0.205 443 K C 1.935 178.469 176.600 -0.110 0.000 1.049 443 K CA 1.388 57.617 56.287 -0.096 0.000 0.936 443 K CB 0.093 32.545 32.500 -0.080 0.000 0.722 443 K HN 0.050 nan 8.250 nan 0.000 0.446 444 V N 0.135 119.957 119.914 -0.153 0.000 2.379 444 V HA -0.140 4.237 4.120 0.429 0.000 0.243 444 V C 2.046 178.036 176.094 -0.175 0.000 1.035 444 V CA 1.177 63.377 62.300 -0.168 0.000 1.035 444 V CB 0.146 31.831 31.823 -0.230 0.000 0.673 444 V HN 0.036 nan 8.190 nan 0.000 0.457 445 V N -1.156 118.612 119.914 -0.243 0.000 2.488 445 V HA -0.164 4.213 4.120 0.429 0.000 0.246 445 V C 2.169 178.192 176.094 -0.118 0.000 1.046 445 V CA 1.981 64.160 62.300 -0.201 0.000 1.053 445 V CB -0.173 31.478 31.823 -0.286 0.000 0.679 445 V HN 0.642 nan 8.190 nan 0.000 0.458 446 C N -1.158 118.071 119.300 -0.118 0.000 2.689 446 C HA 0.166 4.884 4.460 0.429 0.000 0.336 446 C C 2.436 177.388 174.990 -0.062 0.000 1.304 446 C CA -0.192 58.775 59.018 -0.085 0.000 1.860 446 C CB -0.079 27.606 27.740 -0.093 0.000 2.405 446 C HN 0.554 nan 8.230 nan 0.000 0.557 447 E N 0.747 120.907 120.200 -0.067 0.000 2.079 447 E HA -0.134 4.473 4.350 0.429 0.000 0.191 447 E C 1.920 178.494 176.600 -0.044 0.000 0.961 447 E CA 0.515 56.884 56.400 -0.051 0.000 0.823 447 E CB -0.187 29.481 29.700 -0.053 0.000 0.789 447 E HN 0.553 nan 8.360 nan 0.000 0.459 448 Q N 0.845 120.614 119.800 -0.052 0.000 2.389 448 Q HA -0.038 4.559 4.340 0.429 0.000 0.204 448 Q C -0.352 175.628 176.000 -0.032 0.000 0.944 448 Q CA 0.433 56.211 55.803 -0.042 0.000 0.908 448 Q CB 0.273 28.981 28.738 -0.051 0.000 1.002 448 Q HN 0.013 nan 8.270 nan 0.000 0.493 449 K N 0.312 120.690 120.400 -0.036 0.000 3.125 449 K HA -0.175 4.402 4.320 0.429 0.000 0.268 449 K C -0.917 175.680 176.600 -0.005 0.000 1.078 449 K CA 0.325 56.604 56.287 -0.014 0.000 0.775 449 K CB -2.225 30.278 32.500 0.004 0.000 1.253 449 K HN 0.298 nan 8.250 nan 0.000 0.486 450 L N 0.793 122.004 121.223 -0.019 0.000 2.360 450 L HA 0.490 5.088 4.340 0.429 0.000 0.271 450 L C 0.810 177.684 176.870 0.007 0.000 1.057 450 L CA -0.909 53.922 54.840 -0.014 0.000 0.803 450 L CB 1.012 43.058 42.059 -0.022 0.000 1.207 450 L HN 0.071 nan 8.230 nan 0.000 0.445 451 R N 0.990 121.416 120.500 -0.122 0.000 2.867 451 R HA 0.505 5.103 4.340 0.429 0.000 0.268 451 R C -2.590 173.281 176.300 -0.715 0.000 1.014 451 R CA -2.242 53.589 56.100 -0.448 0.000 0.946 451 R CB 1.144 31.159 30.300 -0.474 0.000 1.208 451 R HN 0.276 nan 8.270 nan 0.000 0.477 452 P HA -0.028 nan 4.420 nan 0.000 0.265 452 P C -0.322 176.669 177.300 -0.516 0.000 1.187 452 P CA 0.037 62.366 63.100 -1.286 0.000 0.766 452 P CB 0.367 30.666 31.700 -2.336 0.000 0.820 453 N N 2.095 120.697 118.700 -0.163 0.000 2.513 453 N HA 0.136 5.133 4.740 0.429 0.000 0.268 453 N C -0.676 174.956 175.510 0.205 0.000 1.180 453 N CA 0.128 53.207 53.050 0.048 0.000 0.948 453 N CB -0.018 38.496 38.487 0.045 0.000 1.083 453 N HN 0.265 nan 8.380 nan 0.000 0.455 454 I N 4.729 125.318 120.570 0.032 0.000 2.337 454 I HA 0.296 4.723 4.170 0.429 0.000 0.285 454 I C -1.876 173.983 176.117 -0.431 0.000 1.041 454 I CA -2.016 59.161 61.300 -0.205 0.000 1.199 454 I CB 1.241 39.281 38.000 0.066 0.000 1.370 454 I HN 0.485 nan 8.210 nan 0.000 0.470 455 P HA 0.133 nan 4.420 nan 0.000 0.270 455 P C 0.873 177.929 177.300 -0.407 0.000 1.223 455 P CA 0.067 62.807 63.100 -0.600 0.000 0.785 455 P CB 0.571 31.823 31.700 -0.746 0.000 0.923 456 N N 1.962 120.545 118.700 -0.196 0.000 2.069 456 N HA -0.247 4.750 4.740 0.429 0.000 0.191 456 N C 1.842 177.340 175.510 -0.021 0.000 1.031 456 N CA 1.948 54.951 53.050 -0.078 0.000 0.852 456 N CB -0.949 37.511 38.487 -0.045 0.000 1.018 456 N HN 0.579 nan 8.380 nan 0.000 0.423 457 R N -0.981 119.506 120.500 -0.023 0.000 2.178 457 R HA -0.214 4.384 4.340 0.429 0.000 0.257 457 R C 1.579 178.028 176.300 0.248 0.000 1.163 457 R CA 2.396 58.553 56.100 0.096 0.000 0.981 457 R CB -0.514 29.857 30.300 0.118 0.000 0.878 457 R HN 0.720 nan 8.270 nan 0.000 0.454 458 W N 0.686 121.985 121.300 -0.002 0.000 2.465 458 W HA -0.040 4.878 4.660 0.431 0.000 0.268 458 W C 2.021 178.538 176.519 -0.003 0.000 1.242 458 W CA 0.218 57.559 57.345 -0.006 0.000 1.248 458 W CB -0.472 28.988 29.460 -0.001 0.000 1.118 458 W HN 0.230 nan 8.180 nan 0.000 0.587 459 Q N -0.348 119.583 119.800 0.219 0.000 2.378 459 Q HA -0.040 4.557 4.340 0.429 0.000 0.205 459 Q C 2.044 178.096 176.000 0.086 0.000 0.954 459 Q CA 0.839 56.718 55.803 0.126 0.000 0.901 459 Q CB -0.450 28.342 28.738 0.089 0.000 0.981 459 Q HN 0.188 nan 8.270 nan 0.000 0.483 460 S N 0.072 115.825 115.700 0.089 0.000 2.368 460 S HA -0.102 4.626 4.470 0.429 0.000 0.225 460 S C 1.096 175.721 174.600 0.041 0.000 1.030 460 S CA 0.478 58.713 58.200 0.058 0.000 0.999 460 S CB -0.017 63.218 63.200 0.059 0.000 0.844 460 S HN 0.467 nan 8.310 nan 0.000 0.459 461 C N 1.676 121.001 119.300 0.042 0.000 2.358 461 C HA 0.496 5.213 4.460 0.429 0.000 0.342 461 C C 1.711 176.697 174.990 -0.006 0.000 1.234 461 C CA -0.777 58.245 59.018 0.005 0.000 1.969 461 C CB 1.445 29.172 27.740 -0.020 0.000 2.346 461 C HN 0.566 nan 8.230 nan 0.000 0.525 462 E N 3.216 123.405 120.200 -0.018 0.000 2.072 462 E HA -0.047 4.560 4.350 0.429 0.000 0.191 462 E C 1.881 178.455 176.600 -0.045 0.000 0.985 462 E CA 2.278 58.664 56.400 -0.022 0.000 0.801 462 E CB -0.153 29.534 29.700 -0.022 0.000 0.750 462 E HN 0.811 nan 8.360 nan 0.000 0.452 463 A N 0.571 123.348 122.820 -0.072 0.000 1.898 463 A HA -0.076 4.501 4.320 0.429 0.000 0.216 463 A C 2.334 179.827 177.584 -0.151 0.000 1.181 463 A CA 1.411 53.382 52.037 -0.110 0.000 0.620 463 A CB -0.731 18.192 19.000 -0.128 0.000 0.819 463 A HN 0.346 nan 8.150 nan 0.000 0.442 464 L N -1.227 119.892 121.223 -0.173 0.000 2.201 464 L HA -0.112 4.485 4.340 0.429 0.000 0.212 464 L C 2.722 179.538 176.870 -0.090 0.000 1.105 464 L CA 1.463 56.147 54.840 -0.260 0.000 0.775 464 L CB -0.399 41.458 42.059 -0.336 0.000 0.913 464 L HN 0.459 nan 8.230 nan 0.000 0.440 465 R N -0.012 120.478 120.500 -0.016 0.000 2.073 465 R HA -0.101 4.496 4.340 0.429 0.000 0.229 465 R C 2.193 178.498 176.300 0.008 0.000 1.120 465 R CA 1.060 57.182 56.100 0.036 0.000 0.967 465 R CB -0.075 30.246 30.300 0.035 0.000 0.862 465 R HN 0.091 nan 8.270 nan 0.000 0.436 466 V N 0.978 120.876 119.914 -0.028 0.000 2.358 466 V HA -0.267 4.111 4.120 0.429 0.000 0.246 466 V C 2.459 178.527 176.094 -0.044 0.000 1.047 466 V CA 1.572 63.853 62.300 -0.033 0.000 1.035 466 V CB -0.360 31.436 31.823 -0.046 0.000 0.658 466 V HN 0.367 nan 8.190 nan 0.000 0.452 467 M N -0.141 119.405 119.600 -0.091 0.000 2.117 467 M HA -0.150 4.588 4.480 0.429 0.000 0.262 467 M C 2.453 178.730 176.300 -0.037 0.000 1.065 467 M CA 2.249 57.485 55.300 -0.107 0.000 1.114 467 M CB -1.295 31.158 32.600 -0.246 0.000 1.361 467 M HN 0.426 nan 8.290 nan 0.000 0.408 468 A N 0.823 123.654 122.820 0.019 0.000 1.877 468 A HA -0.185 4.392 4.320 0.429 0.000 0.216 468 A C 2.501 180.091 177.584 0.009 0.000 1.186 468 A CA 3.020 55.137 52.037 0.133 0.000 0.620 468 A CB -1.059 18.112 19.000 0.286 0.000 0.822 468 A HN 0.499 nan 8.150 nan 0.000 0.443 469 K N 0.056 120.457 120.400 0.002 0.000 2.063 469 K HA -0.038 4.539 4.320 0.429 0.000 0.208 469 K C 1.857 178.403 176.600 -0.090 0.000 1.048 469 K CA 1.673 57.944 56.287 -0.027 0.000 0.928 469 K CB -1.069 31.432 32.500 0.001 0.000 0.713 469 K HN 0.589 nan 8.250 nan 0.000 0.442 470 I N 0.179 120.702 120.570 -0.078 0.000 2.179 470 I HA -0.296 4.131 4.170 0.429 0.000 0.242 470 I C 2.890 178.832 176.117 -0.292 0.000 1.088 470 I CA 1.723 62.965 61.300 -0.098 0.000 1.357 470 I CB -0.286 37.745 38.000 0.050 0.000 1.051 470 I HN 0.334 nan 8.210 nan 0.000 0.409 471 M N -0.187 119.175 119.600 -0.396 0.000 2.073 471 M HA -0.257 4.481 4.480 0.429 0.000 0.258 471 M C 2.768 178.285 176.300 -1.306 0.000 1.070 471 M CA 1.913 56.606 55.300 -1.012 0.000 1.103 471 M CB -0.482 31.474 32.600 -1.073 0.000 1.321 471 M HN 0.043 nan 8.290 nan 0.000 0.405 472 R N 0.131 120.202 120.500 -0.715 0.000 2.105 472 R HA -0.118 4.479 4.340 0.429 0.000 0.239 472 R C 1.761 177.679 176.300 -0.636 0.000 1.135 472 R CA 1.528 57.365 56.100 -0.437 0.000 0.967 472 R CB -1.261 28.932 30.300 -0.177 0.000 0.861 472 R HN 0.625 nan 8.270 nan 0.000 0.442 473 E N -0.916 118.957 120.200 -0.544 0.000 2.511 473 E HA -0.001 4.606 4.350 0.429 0.000 0.196 473 E C 1.412 177.793 176.600 -0.366 0.000 1.066 473 E CA 0.618 56.698 56.400 -0.534 0.000 0.871 473 E CB -0.033 29.585 29.700 -0.136 0.000 0.863 473 E HN 0.419 nan 8.360 nan 0.000 0.520 474 C N -0.291 118.760 119.300 -0.416 0.000 2.780 474 C HA 0.078 4.795 4.460 0.429 0.000 0.267 474 C C 1.202 176.225 174.990 0.055 0.000 1.266 474 C CA -0.552 58.339 59.018 -0.212 0.000 1.709 474 C CB -0.593 26.951 27.740 -0.325 0.000 1.975 474 C HN 0.581 nan 8.230 nan 0.000 0.582 475 W N -0.474 120.724 121.300 -0.171 0.000 3.220 475 W HA 0.366 5.281 4.660 0.425 0.000 0.328 475 W C 0.213 176.790 176.519 0.096 0.000 1.205 475 W CA -1.215 56.131 57.345 0.001 0.000 1.773 475 W CB -1.193 28.211 29.460 -0.093 0.000 1.086 475 W HN 0.244 nan 8.180 nan 0.000 0.622 476 Y N 1.029 121.512 120.300 0.304 0.000 2.805 476 Y HA 0.085 4.893 4.550 0.430 0.000 0.337 476 Y C 1.773 177.768 175.900 0.159 0.000 1.252 476 Y CA 0.495 58.707 58.100 0.188 0.000 1.515 476 Y CB 0.186 38.716 38.460 0.116 0.000 1.305 476 Y HN -0.014 nan 8.280 nan 0.000 0.600 477 A N 2.547 125.531 122.820 0.273 0.000 2.015 477 A HA -0.157 4.420 4.320 0.429 0.000 0.219 477 A C 1.138 178.770 177.584 0.081 0.000 1.163 477 A CA 0.938 53.050 52.037 0.125 0.000 0.646 477 A CB -0.363 18.683 19.000 0.077 0.000 0.806 477 A HN 0.670 nan 8.150 nan 0.000 0.448 478 N N 0.477 119.239 118.700 0.103 0.000 2.437 478 N HA 0.280 5.277 4.740 0.429 0.000 0.243 478 N C 1.173 176.729 175.510 0.078 0.000 1.041 478 N CA 0.480 53.558 53.050 0.047 0.000 0.940 478 N CB 1.008 39.493 38.487 -0.004 0.000 1.133 478 N HN 0.116 nan 8.380 nan 0.000 0.506 479 G N 2.876 111.702 108.800 0.044 0.000 2.469 479 G HA2 -0.293 3.924 3.960 0.429 0.000 0.220 479 G HA3 -0.293 3.924 3.960 0.429 0.000 0.220 479 G C 1.335 176.264 174.900 0.048 0.000 1.136 479 G CA 1.060 46.188 45.100 0.047 0.000 0.759 479 G HN 0.668 nan 8.290 nan 0.000 0.562 480 A N 0.932 123.765 122.820 0.021 0.000 1.978 480 A HA 0.260 4.837 4.320 0.429 0.000 0.220 480 A C 2.687 180.285 177.584 0.023 0.000 1.170 480 A CA 2.150 54.196 52.037 0.015 0.000 0.636 480 A CB -0.525 18.477 19.000 0.004 0.000 0.810 480 A HN 0.843 nan 8.150 nan 0.000 0.448 481 A N -0.616 122.214 122.820 0.017 0.000 2.169 481 A HA 0.138 4.715 4.320 0.429 0.000 0.212 481 A C 1.330 179.036 177.584 0.203 0.000 1.153 481 A CA -0.096 51.926 52.037 -0.026 0.000 0.756 481 A CB -0.131 18.661 19.000 -0.347 0.000 0.813 481 A HN 0.554 nan 8.150 nan 0.000 0.471 482 R N -0.493 120.165 120.500 0.262 0.000 2.679 482 R HA 0.436 5.034 4.340 0.429 0.000 0.269 482 R C -0.474 175.917 176.300 0.151 0.000 1.076 482 R CA -0.444 55.817 56.100 0.269 0.000 1.160 482 R CB 0.367 30.782 30.300 0.192 0.000 1.054 482 R HN 0.303 nan 8.270 nan 0.000 0.507 483 L N 0.927 122.213 121.223 0.105 0.000 2.464 483 L HA 0.113 4.710 4.340 0.429 0.000 0.264 483 L C 1.100 178.005 176.870 0.058 0.000 1.199 483 L CA -0.105 54.775 54.840 0.067 0.000 0.818 483 L CB 0.523 42.601 42.059 0.033 0.000 1.102 483 L HN 0.751 nan 8.230 nan 0.000 0.473 484 T N -1.393 113.198 114.554 0.060 0.000 2.899 484 T HA 0.413 5.020 4.350 0.429 0.000 0.284 484 T C 0.985 175.718 174.700 0.056 0.000 1.004 484 T CA -0.258 61.887 62.100 0.075 0.000 1.043 484 T CB 1.617 70.532 68.868 0.078 0.000 1.013 484 T HN 0.637 nan 8.240 nan 0.000 0.518 485 A N 1.242 124.098 122.820 0.060 0.000 1.972 485 A HA 0.078 4.655 4.320 0.429 0.000 0.219 485 A C 2.295 179.892 177.584 0.021 0.000 1.169 485 A CA 0.955 52.989 52.037 -0.005 0.000 0.635 485 A CB -1.006 17.921 19.000 -0.121 0.000 0.810 485 A HN 0.872 nan 8.150 nan 0.000 0.446 486 L N -0.975 120.275 121.223 0.045 0.000 1.989 486 L HA -0.221 4.376 4.340 0.429 0.000 0.211 486 L C 3.039 179.936 176.870 0.046 0.000 1.071 486 L CA 1.853 56.722 54.840 0.049 0.000 0.749 486 L CB -0.404 41.689 42.059 0.058 0.000 0.890 486 L HN 0.454 nan 8.230 nan 0.000 0.431 487 R N 0.177 120.705 120.500 0.047 0.000 2.091 487 R HA -0.150 4.447 4.340 0.429 0.000 0.238 487 R C 1.979 178.305 176.300 0.045 0.000 1.136 487 R CA 1.672 57.798 56.100 0.044 0.000 0.959 487 R CB -0.965 29.362 30.300 0.045 0.000 0.856 487 R HN 0.473 nan 8.270 nan 0.000 0.437 488 I N 0.426 121.026 120.570 0.049 0.000 2.252 488 I HA -0.196 4.231 4.170 0.429 0.000 0.245 488 I C 2.814 178.977 176.117 0.077 0.000 1.102 488 I CA 1.960 63.304 61.300 0.072 0.000 1.385 488 I CB -0.476 37.578 38.000 0.090 0.000 1.064 488 I HN 0.328 nan 8.210 nan 0.000 0.414 489 K N 1.305 121.743 120.400 0.063 0.000 2.032 489 K HA -0.216 4.361 4.320 0.429 0.000 0.209 489 K C 2.442 179.065 176.600 0.037 0.000 1.048 489 K CA 1.625 57.944 56.287 0.053 0.000 0.927 489 K CB 0.025 32.554 32.500 0.048 0.000 0.712 489 K HN -0.029 nan 8.250 nan 0.000 0.441 490 K N -0.063 120.358 120.400 0.036 0.000 2.032 490 K HA -0.100 4.477 4.320 0.429 0.000 0.209 490 K C 2.335 178.946 176.600 0.019 0.000 1.048 490 K CA 2.017 58.320 56.287 0.027 0.000 0.927 490 K CB -1.011 31.506 32.500 0.029 0.000 0.712 490 K HN 0.497 nan 8.250 nan 0.000 0.441 491 T N 1.559 116.126 114.554 0.022 0.000 2.622 491 T HA -0.099 4.508 4.350 0.429 0.000 0.266 491 T C 1.736 176.435 174.700 -0.003 0.000 1.047 491 T CA 1.455 63.563 62.100 0.013 0.000 1.159 491 T CB -0.269 68.611 68.868 0.020 0.000 0.863 491 T HN 0.021 nan 8.240 nan 0.000 0.422 492 L N 1.333 122.553 121.223 -0.004 0.000 2.191 492 L HA 0.012 4.609 4.340 0.429 0.000 0.212 492 L C 2.639 179.489 176.870 -0.034 0.000 1.103 492 L CA 1.353 56.170 54.840 -0.038 0.000 0.769 492 L CB -1.735 40.289 42.059 -0.058 0.000 0.908 492 L HN 0.232 nan 8.230 nan 0.000 0.438 493 S N -0.697 114.995 115.700 -0.014 0.000 2.368 493 S HA -0.179 4.548 4.470 0.429 0.000 0.224 493 S C 1.915 176.507 174.600 -0.014 0.000 1.029 493 S CA 0.973 59.166 58.200 -0.012 0.000 0.988 493 S CB -0.022 63.180 63.200 0.002 0.000 0.838 493 S HN 0.513 nan 8.310 nan 0.000 0.462 494 Q N 0.253 120.047 119.800 -0.010 0.000 2.079 494 Q HA -0.054 4.543 4.340 0.429 0.000 0.200 494 Q C 2.250 178.239 176.000 -0.019 0.000 0.974 494 Q CA 1.007 56.804 55.803 -0.010 0.000 0.840 494 Q CB -0.317 28.419 28.738 -0.004 0.000 0.898 494 Q HN 0.350 nan 8.270 nan 0.000 0.430 495 L N 1.011 122.217 121.223 -0.027 0.000 2.012 495 L HA -0.107 4.490 4.340 0.429 0.000 0.210 495 L C 1.353 178.196 176.870 -0.045 0.000 1.073 495 L CA 1.530 56.346 54.840 -0.039 0.000 0.748 495 L CB -0.712 41.314 42.059 -0.055 0.000 0.891 495 L HN 0.146 nan 8.230 nan 0.000 0.431 496 S N 0.000 115.671 115.700 -0.048 0.000 2.498 496 S HA 0.000 4.727 4.470 0.429 0.000 0.327 496 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 496 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 496 S HN 0.000 nan 8.310 nan 0.000 0.517