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 3q4u_1_D DATA FIRST_RESID 201 DATA SEQUENCE QRTVARDITL LECVGKGRYG EVWRGSWQGE NVAVKIFSSR DEKSWFRETE DATA SEQUENCE LYNTVMLRHE NILGFIASDM TSRHSSTQLW LITHYHEMGS LYDYLQLTTL DATA SEQUENCE DTVSCLRIVL SIASGLAHLH IEIFGTQGKP AIAHRDLKSK NILVKKNGQC DATA SEQUENCE CIADLGLAVM HSQSTNQLDV GNNPRVGTKR YMAPEVLDET IQVDCFDSYK DATA SEQUENCE RVDIWAFGLV LWEVARRMVS NGIVEDYKPP FYDVVPNDPS FEDMRKVVCV DATA SEQUENCE DQQRPNIPNR WFSDPTLTSL AKLMKECWYQ NPSARLTALR IKKTLTKID 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 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.007 176.000 0.011 0.000 1.003 201 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 201 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 202 R N -0.114 120.403 120.500 0.028 0.000 3.209 202 R HA -0.106 4.225 4.340 -0.015 0.000 0.252 202 R C -0.189 176.134 176.300 0.039 0.000 0.958 202 R CA 1.396 57.531 56.100 0.058 0.000 0.651 202 R CB -2.757 27.583 30.300 0.068 0.000 1.142 202 R HN 1.470 nan 8.270 nan 0.000 0.441 203 T N -4.222 110.327 114.554 -0.008 0.000 2.893 203 T HA 0.506 4.847 4.350 -0.015 0.000 0.291 203 T C 1.636 176.252 174.700 -0.139 0.000 1.028 203 T CA -0.452 61.610 62.100 -0.063 0.000 0.995 203 T CB 2.642 71.448 68.868 -0.104 0.000 1.051 203 T HN 0.059 nan 8.240 nan 0.000 0.470 204 V N 0.642 120.424 119.914 -0.219 0.000 2.392 204 V HA -0.027 4.084 4.120 -0.015 0.000 0.249 204 V C 2.887 178.781 176.094 -0.333 0.000 1.059 204 V CA 1.854 63.923 62.300 -0.385 0.000 1.051 204 V CB -1.907 29.686 31.823 -0.383 0.000 0.658 204 V HN 1.060 nan 8.190 nan 0.000 0.455 205 A N 0.459 123.028 122.820 -0.418 0.000 1.972 205 A HA -0.154 4.157 4.320 -0.015 0.000 0.219 205 A C 2.450 179.945 177.584 -0.149 0.000 1.169 205 A CA 1.992 53.830 52.037 -0.331 0.000 0.635 205 A CB -0.502 18.243 19.000 -0.424 0.000 0.810 205 A HN 0.618 nan 8.150 nan 0.000 0.446 206 R N -0.850 119.562 120.500 -0.146 0.000 2.080 206 R HA -0.024 4.307 4.340 -0.015 0.000 0.222 206 R C 1.236 177.492 176.300 -0.075 0.000 1.107 206 R CA 1.266 57.313 56.100 -0.088 0.000 0.980 206 R CB -0.218 30.042 30.300 -0.067 0.000 0.879 206 R HN 0.400 nan 8.270 nan 0.000 0.439 207 D N 0.334 120.670 120.400 -0.107 0.000 2.213 207 D HA 0.051 4.682 4.640 -0.015 0.000 0.205 207 D C 0.560 176.770 176.300 -0.150 0.000 0.961 207 D CA 0.729 54.688 54.000 -0.068 0.000 0.853 207 D CB 0.257 41.075 40.800 0.030 0.000 0.967 207 D HN 0.107 nan 8.370 nan 0.000 0.496 208 I N 1.281 121.658 120.570 -0.322 0.000 2.371 208 I HA 0.072 4.232 4.170 -0.015 0.000 0.290 208 I C 0.081 176.136 176.117 -0.103 0.000 1.028 208 I CA -0.003 61.141 61.300 -0.261 0.000 1.345 208 I CB 1.239 39.034 38.000 -0.343 0.000 1.407 208 I HN -0.300 nan 8.210 nan 0.000 0.501 209 T N 7.600 122.117 114.554 -0.062 0.000 2.744 209 T HA 0.419 4.760 4.350 -0.015 0.000 0.291 209 T C 0.050 174.704 174.700 -0.076 0.000 0.957 209 T CA -0.491 61.576 62.100 -0.054 0.000 1.002 209 T CB 0.445 69.300 68.868 -0.022 0.000 0.919 209 T HN 0.283 nan 8.240 nan 0.000 0.468 210 L N 4.701 125.845 121.223 -0.131 0.000 2.281 210 L HA 0.355 4.686 4.340 -0.015 0.000 0.285 210 L C 0.910 177.794 176.870 0.025 0.000 1.074 210 L CA -0.328 54.417 54.840 -0.159 0.000 0.817 210 L CB 0.765 42.476 42.059 -0.579 0.000 1.168 210 L HN 0.635 nan 8.230 nan 0.000 0.434 211 L N 2.547 123.878 121.223 0.180 0.000 2.433 211 L HA 0.217 4.547 4.340 -0.015 0.000 0.200 211 L C 0.377 177.395 176.870 0.247 0.000 1.059 211 L CA 0.284 55.221 54.840 0.161 0.000 0.835 211 L CB 0.460 42.546 42.059 0.045 0.000 1.076 211 L HN 0.675 nan 8.230 nan 0.000 0.481 212 E N -0.986 119.360 120.200 0.243 0.000 2.343 212 E HA 0.205 4.546 4.350 -0.015 0.000 0.278 212 E C -1.474 174.874 176.600 -0.422 0.000 0.910 212 E CA -0.825 55.561 56.400 -0.023 0.000 0.757 212 E CB 1.785 31.455 29.700 -0.050 0.000 1.218 212 E HN -0.068 nan 8.360 nan 0.000 0.435 213 C N 3.665 122.336 119.300 -1.048 0.000 2.442 213 C HA 0.306 4.757 4.460 -0.015 0.000 0.362 213 C C 1.393 176.049 174.990 -0.555 0.000 1.242 213 C CA 0.030 58.239 59.018 -1.347 0.000 1.741 213 C CB -0.780 26.074 27.740 -1.477 0.000 2.378 213 C HN 0.651 nan 8.230 nan 0.000 0.549 214 V N 4.264 123.968 119.914 -0.351 0.000 3.660 214 V HA 0.521 4.632 4.120 -0.015 0.000 0.276 214 V C 0.843 176.885 176.094 -0.086 0.000 1.317 214 V CA 0.805 63.031 62.300 -0.124 0.000 1.097 214 V CB -0.554 31.290 31.823 0.035 0.000 0.863 214 V HN 1.021 nan 8.190 nan 0.000 0.438 215 G N 0.070 108.794 108.800 -0.127 0.000 2.742 215 G HA2 0.606 4.557 3.960 -0.015 0.000 0.296 215 G HA3 0.606 4.557 3.960 -0.015 0.000 0.296 215 G C -1.656 173.202 174.900 -0.071 0.000 1.436 215 G CA -0.740 44.340 45.100 -0.034 0.000 0.928 215 G HN 0.325 nan 8.290 nan 0.000 0.520 216 K N 0.748 121.114 120.400 -0.057 0.000 2.571 216 K HA 0.665 4.976 4.320 -0.015 0.000 0.252 216 K C -0.292 176.190 176.600 -0.197 0.000 0.956 216 K CA -0.387 55.794 56.287 -0.178 0.000 0.822 216 K CB 1.744 34.148 32.500 -0.160 0.000 1.286 216 K HN 1.067 nan 8.250 nan 0.000 0.439 217 G N 0.504 108.979 108.800 -0.541 0.000 3.022 217 G HA2 0.265 4.216 3.960 -0.015 0.000 0.284 217 G HA3 0.265 4.216 3.960 -0.015 0.000 0.284 217 G C 0.184 174.845 174.900 -0.397 0.000 1.375 217 G CA -0.702 44.201 45.100 -0.328 0.000 0.902 217 G HN 0.450 nan 8.290 nan 0.000 0.538 218 R N -1.263 119.172 120.500 -0.109 0.000 2.193 218 R HA -0.102 4.229 4.340 -0.015 0.000 0.229 218 R C 2.122 178.400 176.300 -0.037 0.000 1.110 218 R CA 2.002 58.077 56.100 -0.042 0.000 0.988 218 R CB -1.973 28.362 30.300 0.058 0.000 0.871 218 R HN 0.897 nan 8.270 nan 0.000 0.458 219 Y N -0.175 120.151 120.300 0.043 0.000 2.395 219 Y HA 0.523 5.063 4.550 -0.017 0.000 0.293 219 Y C 1.252 177.172 175.900 0.033 0.000 1.123 219 Y CA -0.087 58.045 58.100 0.054 0.000 1.227 219 Y CB -0.238 38.237 38.460 0.025 0.000 1.012 219 Y HN 0.513 nan 8.280 nan 0.000 0.552 220 G N -0.264 108.092 108.800 -0.741 0.000 2.356 220 G HA2 0.282 4.232 3.960 -0.015 0.000 0.266 220 G HA3 0.282 4.232 3.960 -0.015 0.000 0.266 220 G C -1.831 172.712 174.900 -0.595 0.000 1.312 220 G CA -0.760 44.098 45.100 -0.403 0.000 0.922 220 G HN 0.214 nan 8.290 nan 0.000 0.480 221 E N -1.297 118.813 120.200 -0.150 0.000 2.343 221 E HA 0.620 4.961 4.350 -0.015 0.000 0.270 221 E C -1.263 175.396 176.600 0.098 0.000 0.895 221 E CA -0.934 55.441 56.400 -0.042 0.000 0.767 221 E CB 3.152 32.912 29.700 0.100 0.000 1.248 221 E HN 0.369 nan 8.360 nan 0.000 0.440 222 V N 1.693 121.635 119.914 0.048 0.000 2.540 222 V HA 0.396 4.507 4.120 -0.015 0.000 0.302 222 V C -1.255 174.806 176.094 -0.055 0.000 1.035 222 V CA -0.803 61.546 62.300 0.081 0.000 0.873 222 V CB 0.869 32.751 31.823 0.098 0.000 0.992 222 V HN 0.604 nan 8.190 nan 0.000 0.428 223 W N 2.914 124.175 121.300 -0.066 0.000 2.666 223 W HA 0.637 5.290 4.660 -0.011 0.000 0.334 223 W C 0.311 176.779 176.519 -0.085 0.000 1.051 223 W CA -0.732 56.559 57.345 -0.091 0.000 1.224 223 W CB 1.350 30.698 29.460 -0.186 0.000 1.405 223 W HN 0.412 nan 8.180 nan 0.000 0.513 224 R N 2.005 122.545 120.500 0.067 0.000 2.347 224 R HA 0.544 4.875 4.340 -0.015 0.000 0.304 224 R C 0.279 176.525 176.300 -0.089 0.000 1.072 224 R CA 0.199 56.157 56.100 -0.235 0.000 0.980 224 R CB 0.027 30.045 30.300 -0.469 0.000 0.986 224 R HN 0.737 nan 8.270 nan 0.000 0.448 225 G N 0.812 109.524 108.800 -0.146 0.000 2.816 225 G HA2 0.410 4.361 3.960 -0.015 0.000 0.288 225 G HA3 0.410 4.361 3.960 -0.015 0.000 0.288 225 G C -1.506 173.343 174.900 -0.085 0.000 1.334 225 G CA -0.535 44.512 45.100 -0.087 0.000 0.978 225 G HN 0.516 nan 8.290 nan 0.000 0.493 226 S N -0.913 114.774 115.700 -0.022 0.000 2.557 226 S HA 0.601 5.061 4.470 -0.015 0.000 0.291 226 S C -2.104 172.583 174.600 0.146 0.000 1.116 226 S CA -0.539 57.682 58.200 0.034 0.000 0.992 226 S CB 1.129 64.336 63.200 0.011 0.000 1.028 226 S HN 0.542 nan 8.310 nan 0.000 0.484 227 W N 4.237 125.509 121.300 -0.047 0.000 2.647 227 W HA 0.378 5.029 4.660 -0.016 0.000 0.328 227 W C -0.228 176.269 176.519 -0.035 0.000 1.018 227 W CA -1.098 56.229 57.345 -0.029 0.000 1.245 227 W CB 0.207 29.651 29.460 -0.025 0.000 1.356 227 W HN 0.935 nan 8.180 nan 0.000 0.443 228 Q N 3.617 123.563 119.800 0.243 0.000 2.481 228 Q HA -0.231 4.099 4.340 -0.015 0.000 0.272 228 Q C 1.235 177.244 176.000 0.016 0.000 1.157 228 Q CA 1.597 57.432 55.803 0.053 0.000 0.935 228 Q CB -1.436 27.240 28.738 -0.103 0.000 1.338 228 Q HN 1.169 nan 8.270 nan 0.000 0.494 229 G N -0.463 108.365 108.800 0.046 0.000 2.199 229 G HA2 -0.338 3.612 3.960 -0.015 0.000 0.254 229 G HA3 -0.338 3.612 3.960 -0.015 0.000 0.254 229 G C -0.093 174.809 174.900 0.003 0.000 0.982 229 G CA 0.424 45.534 45.100 0.018 0.000 0.632 229 G HN 0.376 nan 8.290 nan 0.000 0.529 230 E N 1.315 121.515 120.200 -0.000 0.000 2.249 230 E HA 0.530 4.870 4.350 -0.015 0.000 0.280 230 E C 0.315 176.909 176.600 -0.010 0.000 1.016 230 E CA -0.869 55.515 56.400 -0.027 0.000 0.830 230 E CB 0.306 29.958 29.700 -0.079 0.000 1.081 230 E HN 0.184 nan 8.360 nan 0.000 0.395 231 N N 2.312 120.991 118.700 -0.035 0.000 2.454 231 N HA 0.147 4.878 4.740 -0.015 0.000 0.260 231 N C -0.711 174.778 175.510 -0.034 0.000 1.218 231 N CA 0.181 53.186 53.050 -0.076 0.000 0.904 231 N CB 0.782 39.226 38.487 -0.071 0.000 1.065 231 N HN 0.363 nan 8.380 nan 0.000 0.462 232 V N -1.388 118.502 119.914 -0.039 0.000 3.078 232 V HA 0.911 5.022 4.120 -0.015 0.000 0.311 232 V C -0.378 175.752 176.094 0.060 0.000 1.138 232 V CA -1.334 61.000 62.300 0.058 0.000 1.007 232 V CB 1.614 33.532 31.823 0.158 0.000 1.045 232 V HN 0.617 nan 8.190 nan 0.000 0.432 233 A N 2.337 125.267 122.820 0.184 0.000 2.290 233 A HA 0.818 5.128 4.320 -0.015 0.000 0.310 233 A C -0.460 177.196 177.584 0.120 0.000 1.202 233 A CA -0.595 51.573 52.037 0.217 0.000 0.837 233 A CB 1.122 20.299 19.000 0.295 0.000 1.139 233 A HN 1.435 nan 8.150 nan 0.000 0.509 234 V N 3.365 123.311 119.914 0.054 0.000 2.350 234 V HA 0.319 4.430 4.120 -0.015 0.000 0.285 234 V C 0.146 176.221 176.094 -0.031 0.000 1.014 234 V CA -0.588 61.667 62.300 -0.074 0.000 0.831 234 V CB 1.218 32.792 31.823 -0.414 0.000 1.000 234 V HN 0.907 nan 8.190 nan 0.000 0.433 235 K N 5.695 126.132 120.400 0.060 0.000 2.253 235 K HA 0.576 4.887 4.320 -0.015 0.000 0.277 235 K C -0.841 175.808 176.600 0.082 0.000 1.053 235 K CA -0.450 55.872 56.287 0.059 0.000 0.892 235 K CB 0.732 33.260 32.500 0.046 0.000 1.102 235 K HN 0.652 nan 8.250 nan 0.000 0.469 236 I N 5.970 126.542 120.570 0.003 0.000 2.307 236 I HA 0.215 4.376 4.170 -0.015 0.000 0.289 236 I C -0.539 175.689 176.117 0.185 0.000 1.021 236 I CA -0.702 60.657 61.300 0.098 0.000 1.224 236 I CB 0.518 38.496 38.000 -0.037 0.000 1.376 236 I HN 0.472 nan 8.210 nan 0.000 0.470 237 F N 3.919 124.003 119.950 0.225 0.000 2.396 237 F HA 0.223 4.742 4.527 -0.014 0.000 0.343 237 F C 1.218 177.103 175.800 0.142 0.000 1.104 237 F CA -0.512 57.624 58.000 0.227 0.000 1.161 237 F CB 1.257 40.417 39.000 0.268 0.000 1.146 237 F HN 0.459 nan 8.300 nan 0.000 0.522 238 S N 0.517 116.383 115.700 0.275 0.000 2.563 238 S HA -0.018 4.443 4.470 -0.015 0.000 0.284 238 S C 1.163 175.878 174.600 0.192 0.000 1.331 238 S CA -0.285 58.022 58.200 0.180 0.000 1.047 238 S CB 1.041 64.314 63.200 0.121 0.000 0.859 238 S HN 0.788 nan 8.310 nan 0.000 0.514 239 S N 1.770 117.538 115.700 0.114 0.000 2.442 239 S HA -0.123 4.338 4.470 -0.015 0.000 0.236 239 S C 1.530 176.184 174.600 0.090 0.000 1.007 239 S CA 0.381 58.626 58.200 0.074 0.000 0.965 239 S CB -0.420 62.800 63.200 0.033 0.000 0.773 239 S HN 0.725 nan 8.310 nan 0.000 0.504 240 R N 0.802 121.366 120.500 0.107 0.000 2.280 240 R HA 0.067 4.398 4.340 -0.015 0.000 0.207 240 R C 0.421 176.811 176.300 0.150 0.000 1.043 240 R CA 1.118 57.283 56.100 0.108 0.000 1.006 240 R CB -0.208 30.150 30.300 0.096 0.000 0.885 240 R HN 0.406 nan 8.270 nan 0.000 0.467 241 D N -0.041 120.488 120.400 0.214 0.000 2.593 241 D HA 0.002 4.632 4.640 -0.015 0.000 0.241 241 D C 1.062 177.539 176.300 0.295 0.000 1.257 241 D CA -0.051 54.126 54.000 0.295 0.000 0.828 241 D CB 0.349 41.408 40.800 0.431 0.000 1.049 241 D HN 0.080 nan 8.370 nan 0.000 0.490 242 E N 0.280 120.595 120.200 0.190 0.000 2.110 242 E HA -0.211 4.129 4.350 -0.015 0.000 0.193 242 E C 1.375 178.122 176.600 0.246 0.000 0.988 242 E CA 1.014 57.511 56.400 0.162 0.000 0.804 242 E CB 0.313 30.060 29.700 0.080 0.000 0.745 242 E HN 0.192 nan 8.360 nan 0.000 0.458 243 K N -0.035 120.483 120.400 0.198 0.000 2.147 243 K HA -0.063 4.248 4.320 -0.015 0.000 0.205 243 K C 2.309 179.022 176.600 0.188 0.000 1.049 243 K CA 1.307 57.714 56.287 0.200 0.000 0.936 243 K CB 0.012 32.595 32.500 0.139 0.000 0.722 243 K HN -0.029 nan 8.250 nan 0.000 0.446 244 S N 0.532 116.345 115.700 0.189 0.000 2.355 244 S HA -0.176 4.284 4.470 -0.015 0.000 0.222 244 S C 1.474 176.112 174.600 0.064 0.000 1.031 244 S CA 1.154 59.464 58.200 0.183 0.000 0.993 244 S CB -0.333 63.074 63.200 0.345 0.000 0.859 244 S HN 0.503 nan 8.310 nan 0.000 0.453 245 W N 1.556 122.620 121.300 -0.393 0.000 2.338 245 W HA -0.207 4.444 4.660 -0.016 0.000 0.304 245 W C 1.824 178.211 176.519 -0.220 0.000 1.212 245 W CA 1.296 58.153 57.345 -0.814 0.000 1.264 245 W CB -0.524 28.269 29.460 -1.111 0.000 1.142 245 W HN 0.267 nan 8.180 nan 0.000 0.512 246 F N 1.603 121.423 119.950 -0.217 0.000 2.146 246 F HA -0.079 4.439 4.527 -0.015 0.000 0.298 246 F C 2.597 178.180 175.800 -0.361 0.000 1.096 246 F CA 2.255 60.004 58.000 -0.418 0.000 1.275 246 F CB -0.940 38.040 39.000 -0.033 0.000 1.008 246 F HN -0.186 nan 8.300 nan 0.000 0.480 247 R N 1.076 121.408 120.500 -0.280 0.000 2.083 247 R HA -0.166 4.165 4.340 -0.015 0.000 0.237 247 R C 2.188 178.221 176.300 -0.445 0.000 1.137 247 R CA 2.201 58.093 56.100 -0.346 0.000 0.951 247 R CB -0.787 29.426 30.300 -0.146 0.000 0.851 247 R HN 0.423 nan 8.270 nan 0.000 0.434 248 E N -0.932 119.056 120.200 -0.354 0.000 2.058 248 E HA -0.190 4.150 4.350 -0.015 0.000 0.194 248 E C 1.917 178.262 176.600 -0.425 0.000 0.997 248 E CA 1.955 58.151 56.400 -0.341 0.000 0.801 248 E CB -0.237 29.424 29.700 -0.066 0.000 0.746 248 E HN 0.419 nan 8.360 nan 0.000 0.450 249 T N 1.217 115.423 114.554 -0.580 0.000 2.708 249 T HA -0.175 4.166 4.350 -0.015 0.000 0.266 249 T C 1.730 176.047 174.700 -0.638 0.000 1.037 249 T CA 1.224 62.953 62.100 -0.618 0.000 1.146 249 T CB -0.238 68.041 68.868 -0.981 0.000 0.865 249 T HN 0.216 nan 8.240 nan 0.000 0.435 250 E N 0.555 120.241 120.200 -0.858 0.000 2.048 250 E HA -0.152 4.189 4.350 -0.015 0.000 0.202 250 E C 2.269 178.585 176.600 -0.474 0.000 1.021 250 E CA 1.207 57.176 56.400 -0.717 0.000 0.825 250 E CB -0.330 28.873 29.700 -0.828 0.000 0.756 250 E HN 0.413 nan 8.360 nan 0.000 0.454 251 L N -0.307 120.628 121.223 -0.479 0.000 2.017 251 L HA -0.219 4.112 4.340 -0.015 0.000 0.208 251 L C 2.503 179.150 176.870 -0.373 0.000 1.073 251 L CA 1.172 55.767 54.840 -0.408 0.000 0.745 251 L CB -0.419 41.359 42.059 -0.468 0.000 0.894 251 L HN 0.199 nan 8.230 nan 0.000 0.432 252 Y N 0.508 120.521 120.300 -0.479 0.000 2.314 252 Y HA -0.175 4.365 4.550 -0.016 0.000 0.293 252 Y C 2.431 177.942 175.900 -0.648 0.000 1.129 252 Y CA 1.286 59.003 58.100 -0.637 0.000 1.201 252 Y CB -0.459 37.309 38.460 -1.154 0.000 0.999 252 Y HN 0.456 nan 8.280 nan 0.000 0.541 253 N N -2.008 116.427 118.700 -0.441 0.000 2.254 253 N HA 0.000 4.731 4.740 -0.015 0.000 0.190 253 N C 0.739 176.162 175.510 -0.145 0.000 1.107 253 N CA 1.052 53.937 53.050 -0.276 0.000 0.869 253 N CB -0.304 38.056 38.487 -0.211 0.000 0.983 253 N HN 0.108 nan 8.380 nan 0.000 0.487 254 T N -1.130 113.323 114.554 -0.169 0.000 3.098 254 T HA 0.198 4.539 4.350 -0.015 0.000 0.246 254 T C 1.561 176.202 174.700 -0.098 0.000 0.983 254 T CA 0.240 62.271 62.100 -0.115 0.000 1.094 254 T CB -0.013 68.777 68.868 -0.129 0.000 1.035 254 T HN -0.020 nan 8.240 nan 0.000 0.456 255 V N 2.260 122.098 119.914 -0.127 0.000 2.871 255 V HA 0.036 4.147 4.120 -0.015 0.000 0.256 255 V C 0.856 176.915 176.094 -0.059 0.000 1.082 255 V CA 0.774 63.012 62.300 -0.104 0.000 1.105 255 V CB -0.762 30.978 31.823 -0.139 0.000 0.713 255 V HN 0.516 nan 8.190 nan 0.000 0.473 256 M N -1.936 117.633 119.600 -0.052 0.000 2.653 256 M HA -0.184 4.287 4.480 -0.015 0.000 0.203 256 M C -0.072 176.266 176.300 0.062 0.000 0.502 256 M CA 0.246 55.552 55.300 0.009 0.000 0.601 256 M CB -2.328 30.285 32.600 0.022 0.000 2.228 256 M HN 0.310 nan 8.290 nan 0.000 0.711 257 L N 1.790 123.045 121.223 0.054 0.000 2.700 257 L HA 0.145 4.476 4.340 -0.015 0.000 0.276 257 L C 0.766 177.765 176.870 0.216 0.000 1.200 257 L CA 1.589 56.499 54.840 0.116 0.000 0.951 257 L CB -0.014 42.051 42.059 0.010 0.000 1.226 257 L HN 0.426 nan 8.230 nan 0.000 0.489 258 R N 4.530 125.154 120.500 0.207 0.000 2.515 258 R HA 0.515 4.846 4.340 -0.015 0.000 0.278 258 R C -1.621 174.750 176.300 0.119 0.000 1.107 258 R CA -0.645 55.549 56.100 0.156 0.000 0.945 258 R CB 0.713 31.075 30.300 0.103 0.000 1.219 258 R HN 0.806 nan 8.270 nan 0.000 0.434 259 H N 2.232 121.263 119.070 -0.065 0.000 3.060 259 H HA 0.043 4.590 4.556 -0.016 0.000 0.330 259 H C -0.589 174.672 175.328 -0.112 0.000 1.305 259 H CA -0.265 55.664 56.048 -0.197 0.000 1.209 259 H CB 2.236 31.743 29.762 -0.424 0.000 1.913 259 H HN 0.834 nan 8.280 nan 0.000 0.534 260 E N 2.195 122.115 120.200 -0.467 0.000 2.209 260 E HA -0.140 4.201 4.350 -0.015 0.000 0.196 260 E C 0.096 176.679 176.600 -0.028 0.000 0.993 260 E CA 1.907 58.175 56.400 -0.221 0.000 0.819 260 E CB 0.135 29.667 29.700 -0.280 0.000 0.745 260 E HN 0.569 nan 8.360 nan 0.000 0.477 261 N N -0.677 118.146 118.700 0.205 0.000 2.238 261 N HA 0.246 4.977 4.740 -0.015 0.000 0.222 261 N C -0.894 174.705 175.510 0.148 0.000 1.133 261 N CA -0.183 52.972 53.050 0.174 0.000 0.854 261 N CB 0.984 39.590 38.487 0.199 0.000 1.041 261 N HN 0.043 nan 8.380 nan 0.000 0.510 262 I N 1.222 121.896 120.570 0.173 0.000 2.465 262 I HA 0.215 4.376 4.170 -0.015 0.000 0.291 262 I C -0.486 175.730 176.117 0.165 0.000 1.014 262 I CA -1.245 60.153 61.300 0.165 0.000 1.093 262 I CB 1.852 39.970 38.000 0.196 0.000 1.267 262 I HN -0.045 nan 8.210 nan 0.000 0.431 263 L N 5.753 127.094 121.223 0.197 0.000 2.601 263 L HA 0.189 4.519 4.340 -0.015 0.000 0.277 263 L C 0.732 177.694 176.870 0.154 0.000 1.219 263 L CA 0.542 55.505 54.840 0.204 0.000 0.915 263 L CB 0.258 42.467 42.059 0.249 0.000 1.160 263 L HN 0.706 nan 8.230 nan 0.000 0.494 264 G N 5.074 113.860 108.800 -0.022 0.000 2.354 264 G HA2 0.186 4.137 3.960 -0.015 0.000 0.266 264 G HA3 0.186 4.137 3.960 -0.015 0.000 0.266 264 G C -0.613 174.190 174.900 -0.162 0.000 1.242 264 G CA -0.491 44.452 45.100 -0.262 0.000 0.923 264 G HN 0.652 nan 8.290 nan 0.000 0.476 265 F N 3.095 122.784 119.950 -0.434 0.000 2.443 265 F HA 0.466 4.983 4.527 -0.016 0.000 0.353 265 F C 0.910 176.647 175.800 -0.105 0.000 1.101 265 F CA -0.708 56.991 58.000 -0.501 0.000 1.226 265 F CB 0.834 39.299 39.000 -0.892 0.000 1.140 265 F HN 0.322 nan 8.300 nan 0.000 0.557 266 I N 3.238 123.392 120.570 -0.693 0.000 3.366 266 I HA 0.421 4.582 4.170 -0.015 0.000 0.267 266 I C 0.385 175.956 176.117 -0.909 0.000 1.149 266 I CA 0.251 61.234 61.300 -0.528 0.000 1.436 266 I CB 0.162 38.074 38.000 -0.145 0.000 1.379 266 I HN 0.659 nan 8.210 nan 0.000 0.460 267 A N -0.300 121.882 122.820 -1.063 0.000 2.566 267 A HA 0.724 5.034 4.320 -0.015 0.000 0.290 267 A C -1.195 176.354 177.584 -0.059 0.000 1.071 267 A CA -0.328 51.398 52.037 -0.518 0.000 0.658 267 A CB 1.669 20.759 19.000 0.150 0.000 1.285 267 A HN -0.043 nan 8.150 nan 0.000 0.427 268 S N -0.632 115.271 115.700 0.338 0.000 2.546 268 S HA 0.726 5.187 4.470 -0.015 0.000 0.274 268 S C -1.882 173.005 174.600 0.479 0.000 1.121 268 S CA -0.290 58.223 58.200 0.522 0.000 0.887 268 S CB 1.734 65.256 63.200 0.537 0.000 1.094 268 S HN 0.873 nan 8.310 nan 0.000 0.474 269 D N 1.485 122.214 120.400 0.547 0.000 2.859 269 D HA 0.648 5.279 4.640 -0.015 0.000 0.223 269 D C -1.053 175.347 176.300 0.165 0.000 1.218 269 D CA -0.433 53.745 54.000 0.295 0.000 0.850 269 D CB 1.508 42.355 40.800 0.078 0.000 1.656 269 D HN 0.645 nan 8.370 nan 0.000 0.484 270 M N 0.667 120.273 119.600 0.008 0.000 2.378 270 M HA 0.665 5.136 4.480 -0.015 0.000 0.289 270 M C -1.807 174.375 176.300 -0.196 0.000 1.136 270 M CA -0.199 54.947 55.300 -0.256 0.000 0.917 270 M CB 2.447 34.728 32.600 -0.531 0.000 1.669 270 M HN 0.110 nan 8.290 nan 0.000 0.461 271 T N 1.947 116.353 114.554 -0.246 0.000 2.841 271 T HA 0.706 5.047 4.350 -0.015 0.000 0.285 271 T C -1.237 173.354 174.700 -0.181 0.000 0.991 271 T CA -0.691 61.294 62.100 -0.191 0.000 0.966 271 T CB 1.544 70.291 68.868 -0.200 0.000 0.962 271 T HN 0.749 nan 8.240 nan 0.000 0.438 272 S N 2.685 118.296 115.700 -0.149 0.000 2.538 272 S HA 0.763 5.224 4.470 -0.015 0.000 0.288 272 S C -0.666 173.858 174.600 -0.125 0.000 1.108 272 S CA -0.831 57.285 58.200 -0.140 0.000 0.971 272 S CB 1.054 64.163 63.200 -0.152 0.000 1.041 272 S HN 0.668 nan 8.310 nan 0.000 0.483 273 R N 1.384 121.818 120.500 -0.110 0.000 3.151 273 R HA 0.503 4.834 4.340 -0.015 0.000 0.231 273 R C 0.544 176.769 176.300 -0.125 0.000 1.511 273 R CA -0.804 55.231 56.100 -0.109 0.000 1.047 273 R CB 0.021 30.299 30.300 -0.038 0.000 1.565 273 R HN 0.727 nan 8.270 nan 0.000 0.513 274 H N -0.413 118.638 119.070 -0.032 0.000 2.357 274 H HA -0.091 4.456 4.556 -0.015 0.000 0.301 274 H C 1.654 176.968 175.328 -0.025 0.000 1.082 274 H CA 2.305 58.337 56.048 -0.026 0.000 1.342 274 H CB 0.198 29.948 29.762 -0.021 0.000 1.389 274 H HN 0.503 nan 8.280 nan 0.000 0.511 275 S N -0.489 115.276 115.700 0.110 0.000 2.501 275 S HA 0.084 4.545 4.470 -0.015 0.000 0.220 275 S C 0.666 175.277 174.600 0.018 0.000 0.997 275 S CA 0.129 58.361 58.200 0.053 0.000 0.919 275 S CB 0.380 63.604 63.200 0.040 0.000 0.778 275 S HN 0.349 nan 8.310 nan 0.000 0.523 276 S N -0.180 115.518 115.700 -0.002 0.000 2.542 276 S HA 0.599 5.060 4.470 -0.015 0.000 0.276 276 S C -1.171 173.399 174.600 -0.050 0.000 1.148 276 S CA -0.695 57.493 58.200 -0.020 0.000 0.886 276 S CB 1.605 64.792 63.200 -0.021 0.000 1.109 276 S HN 0.045 nan 8.310 nan 0.000 0.458 277 T N 2.731 117.252 114.554 -0.055 0.000 2.848 277 T HA 0.634 4.975 4.350 -0.015 0.000 0.285 277 T C -1.262 173.383 174.700 -0.091 0.000 0.995 277 T CA -0.512 61.530 62.100 -0.097 0.000 0.970 277 T CB 1.628 70.432 68.868 -0.107 0.000 0.976 277 T HN 0.650 nan 8.240 nan 0.000 0.441 278 Q N 2.235 121.948 119.800 -0.144 0.000 2.331 278 Q HA 0.681 5.012 4.340 -0.015 0.000 0.267 278 Q C -1.124 174.751 176.000 -0.208 0.000 1.006 278 Q CA -0.363 55.372 55.803 -0.113 0.000 0.818 278 Q CB 1.985 30.618 28.738 -0.175 0.000 1.276 278 Q HN 0.528 nan 8.270 nan 0.000 0.450 279 L N 2.477 123.661 121.223 -0.065 0.000 2.372 279 L HA 0.609 4.940 4.340 -0.015 0.000 0.273 279 L C -1.309 175.775 176.870 0.356 0.000 0.989 279 L CA -0.609 54.035 54.840 -0.326 0.000 0.841 279 L CB 1.029 42.695 42.059 -0.655 0.000 1.225 279 L HN 0.482 nan 8.230 nan 0.000 0.414 280 W N 4.432 125.794 121.300 0.104 0.000 2.632 280 W HA 0.636 5.288 4.660 -0.013 0.000 0.328 280 W C -0.858 176.022 176.519 0.602 0.000 1.044 280 W CA -1.026 56.525 57.345 0.342 0.000 1.225 280 W CB 1.843 31.394 29.460 0.151 0.000 1.396 280 W HN 0.117 nan 8.180 nan 0.000 0.499 281 L N 4.780 126.485 121.223 0.804 0.000 2.356 281 L HA 0.679 5.010 4.340 -0.015 0.000 0.277 281 L C -1.168 175.940 176.870 0.397 0.000 0.996 281 L CA -0.565 54.666 54.840 0.653 0.000 0.822 281 L CB 1.005 43.512 42.059 0.747 0.000 1.256 281 L HN 0.295 nan 8.230 nan 0.000 0.413 282 I N 4.414 125.150 120.570 0.278 0.000 2.406 282 I HA 0.676 4.837 4.170 -0.015 0.000 0.290 282 I C 0.124 176.285 176.117 0.073 0.000 0.999 282 I CA -0.042 61.362 61.300 0.173 0.000 1.124 282 I CB 2.049 40.176 38.000 0.212 0.000 1.289 282 I HN 0.769 nan 8.210 nan 0.000 0.441 283 T N 0.515 115.142 114.554 0.121 0.000 2.838 283 T HA 0.465 4.806 4.350 -0.015 0.000 0.292 283 T C -0.258 174.548 174.700 0.177 0.000 1.113 283 T CA -0.868 61.305 62.100 0.122 0.000 1.008 283 T CB 0.984 69.942 68.868 0.150 0.000 1.259 283 T HN 0.435 nan 8.240 nan 0.000 0.520 284 H N -0.126 118.932 119.070 -0.020 0.000 2.948 284 H HA 0.111 4.658 4.556 -0.016 0.000 0.351 284 H C -1.070 174.170 175.328 -0.146 0.000 1.079 284 H CA 0.196 56.189 56.048 -0.091 0.000 1.407 284 H CB 0.372 30.047 29.762 -0.145 0.000 1.373 284 H HN 0.532 nan 8.280 nan 0.000 0.605 285 Y N 3.071 123.233 120.300 -0.229 0.000 2.330 285 Y HA 0.139 4.680 4.550 -0.015 0.000 0.336 285 Y C -0.520 175.146 175.900 -0.390 0.000 1.036 285 Y CA -0.773 57.200 58.100 -0.212 0.000 1.125 285 Y CB 0.593 38.998 38.460 -0.091 0.000 1.194 285 Y HN 0.564 nan 8.280 nan 0.000 0.469 286 H N 6.425 125.142 119.070 -0.589 0.000 2.718 286 H HA 0.133 4.680 4.556 -0.016 0.000 0.295 286 H C 0.634 175.576 175.328 -0.643 0.000 1.051 286 H CA -0.150 55.642 56.048 -0.428 0.000 1.260 286 H CB 1.157 30.789 29.762 -0.217 0.000 1.403 286 H HN 0.904 nan 8.280 nan 0.000 0.488 287 E N 2.086 122.073 120.200 -0.356 0.000 2.338 287 E HA -0.112 4.229 4.350 -0.015 0.000 0.197 287 E C 0.776 177.331 176.600 -0.075 0.000 1.007 287 E CA 0.805 57.092 56.400 -0.189 0.000 0.849 287 E CB 0.130 29.895 29.700 0.108 0.000 0.774 287 E HN 0.481 nan 8.360 nan 0.000 0.506 288 M N 0.865 120.430 119.600 -0.059 0.000 2.595 288 M HA 0.155 4.626 4.480 -0.015 0.000 0.248 288 M C 1.063 177.358 176.300 -0.009 0.000 1.119 288 M CA 0.746 56.044 55.300 -0.005 0.000 1.079 288 M CB 0.182 32.761 32.600 -0.034 0.000 1.472 288 M HN 0.344 nan 8.290 nan 0.000 0.501 289 G N 0.891 109.649 108.800 -0.069 0.000 2.632 289 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.224 289 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.224 289 G C -0.169 174.714 174.900 -0.029 0.000 1.341 289 G CA -0.268 44.807 45.100 -0.041 0.000 0.880 289 G HN 0.557 nan 8.290 nan 0.000 0.566 290 S N -0.779 114.931 115.700 0.016 0.000 2.614 290 S HA 0.491 4.951 4.470 -0.015 0.000 0.265 290 S C 1.564 176.189 174.600 0.042 0.000 1.303 290 S CA 0.387 58.603 58.200 0.026 0.000 1.000 290 S CB 1.569 64.807 63.200 0.064 0.000 0.935 290 S HN 1.961 nan 8.310 nan 0.000 0.551 291 L N 1.336 122.577 121.223 0.030 0.000 2.079 291 L HA -0.030 4.301 4.340 -0.015 0.000 0.210 291 L C 2.137 179.055 176.870 0.080 0.000 1.081 291 L CA 1.892 56.765 54.840 0.055 0.000 0.752 291 L CB -1.378 40.704 42.059 0.038 0.000 0.896 291 L HN 0.901 nan 8.230 nan 0.000 0.433 292 Y N 0.514 120.778 120.300 -0.060 0.000 2.114 292 Y HA -0.315 4.232 4.550 -0.005 0.000 0.282 292 Y C 2.264 178.014 175.900 -0.250 0.000 1.165 292 Y CA 2.263 60.249 58.100 -0.189 0.000 1.148 292 Y CB -0.320 38.078 38.460 -0.103 0.000 0.972 292 Y HN 0.357 nan 8.280 nan 0.000 0.504 293 D N -0.955 119.447 120.400 0.004 0.000 2.084 293 D HA -0.249 4.382 4.640 -0.015 0.000 0.194 293 D C 1.950 178.195 176.300 -0.092 0.000 0.990 293 D CA 1.832 55.798 54.000 -0.056 0.000 0.826 293 D CB -0.922 39.911 40.800 0.055 0.000 0.971 293 D HN 0.477 nan 8.370 nan 0.000 0.453 294 Y N 1.493 121.705 120.300 -0.146 0.000 2.181 294 Y HA -0.101 4.445 4.550 -0.008 0.000 0.288 294 Y C 2.284 178.092 175.900 -0.153 0.000 1.146 294 Y CA 1.090 59.116 58.100 -0.123 0.000 1.164 294 Y CB -0.332 38.075 38.460 -0.088 0.000 0.982 294 Y HN -0.110 nan 8.280 nan 0.000 0.515 295 L N 0.041 121.191 121.223 -0.123 0.000 2.275 295 L HA -0.210 4.121 4.340 -0.015 0.000 0.215 295 L C 2.332 179.056 176.870 -0.243 0.000 1.119 295 L CA 0.693 55.429 54.840 -0.172 0.000 0.790 295 L CB -0.497 41.531 42.059 -0.050 0.000 0.919 295 L HN 0.287 nan 8.230 nan 0.000 0.443 296 Q N 0.043 119.623 119.800 -0.367 0.000 2.124 296 Q HA -0.131 4.199 4.340 -0.015 0.000 0.202 296 Q C 2.124 178.006 176.000 -0.197 0.000 0.977 296 Q CA 1.401 57.028 55.803 -0.294 0.000 0.850 296 Q CB -0.076 28.460 28.738 -0.336 0.000 0.901 296 Q HN 0.554 nan 8.270 nan 0.000 0.429 297 L N -0.302 120.781 121.223 -0.233 0.000 2.609 297 L HA 0.140 4.471 4.340 -0.015 0.000 0.230 297 L C 0.245 176.961 176.870 -0.256 0.000 1.087 297 L CA 0.274 54.987 54.840 -0.211 0.000 0.874 297 L CB 0.587 42.527 42.059 -0.197 0.000 1.114 297 L HN -0.038 nan 8.230 nan 0.000 0.488 298 T N 0.193 114.534 114.554 -0.356 0.000 2.841 298 T HA 0.429 4.770 4.350 -0.015 0.000 0.283 298 T C 0.064 174.601 174.700 -0.271 0.000 1.000 298 T CA -0.489 61.364 62.100 -0.412 0.000 0.977 298 T CB 2.030 70.360 68.868 -0.897 0.000 0.979 298 T HN 0.082 nan 8.240 nan 0.000 0.446 299 T N 1.177 115.615 114.554 -0.193 0.000 2.945 299 T HA 0.827 5.168 4.350 -0.015 0.000 0.286 299 T C -0.404 174.225 174.700 -0.117 0.000 1.025 299 T CA -0.926 61.090 62.100 -0.139 0.000 1.039 299 T CB 0.634 69.436 68.868 -0.110 0.000 1.068 299 T HN 0.409 nan 8.240 nan 0.000 0.497 300 L N 1.636 122.799 121.223 -0.100 0.000 2.323 300 L HA 0.646 4.977 4.340 -0.015 0.000 0.265 300 L C -0.412 176.408 176.870 -0.083 0.000 1.012 300 L CA -1.255 53.539 54.840 -0.078 0.000 0.820 300 L CB 1.986 44.002 42.059 -0.072 0.000 1.334 300 L HN 0.858 nan 8.230 nan 0.000 0.427 301 D N -1.975 118.385 120.400 -0.068 0.000 2.494 301 D HA 0.248 4.879 4.640 -0.015 0.000 0.259 301 D C 0.923 177.175 176.300 -0.080 0.000 1.109 301 D CA -0.119 53.838 54.000 -0.072 0.000 1.040 301 D CB 0.672 41.440 40.800 -0.054 0.000 1.175 301 D HN 0.642 nan 8.370 nan 0.000 0.584 302 T N -2.197 112.309 114.554 -0.081 0.000 2.746 302 T HA -0.152 4.188 4.350 -0.015 0.000 0.267 302 T C 1.963 176.620 174.700 -0.071 0.000 1.039 302 T CA 1.469 63.515 62.100 -0.089 0.000 1.142 302 T CB -0.860 67.958 68.868 -0.083 0.000 0.866 302 T HN 0.207 nan 8.240 nan 0.000 0.444 303 V N 2.725 122.607 119.914 -0.053 0.000 2.295 303 V HA -0.177 3.934 4.120 -0.015 0.000 0.246 303 V C 3.248 179.319 176.094 -0.038 0.000 1.049 303 V CA 2.237 64.513 62.300 -0.041 0.000 1.024 303 V CB -0.958 30.846 31.823 -0.032 0.000 0.648 303 V HN 0.822 nan 8.190 nan 0.000 0.447 304 S N -1.176 114.504 115.700 -0.034 0.000 2.387 304 S HA -0.233 4.227 4.470 -0.015 0.000 0.226 304 S C 2.090 176.674 174.600 -0.026 0.000 1.026 304 S CA 1.357 59.546 58.200 -0.019 0.000 0.972 304 S CB -1.081 62.119 63.200 0.001 0.000 0.814 304 S HN 0.616 nan 8.310 nan 0.000 0.477 305 C N 1.752 121.021 119.300 -0.053 0.000 2.436 305 C HA 0.080 4.531 4.460 -0.015 0.000 0.277 305 C C 2.624 177.573 174.990 -0.068 0.000 1.241 305 C CA 0.930 59.903 59.018 -0.075 0.000 1.721 305 C CB -1.725 25.939 27.740 -0.128 0.000 2.043 305 C HN 0.688 nan 8.230 nan 0.000 0.472 306 L N 0.532 121.716 121.223 -0.066 0.000 2.083 306 L HA -0.124 4.207 4.340 -0.015 0.000 0.209 306 L C 2.967 179.820 176.870 -0.028 0.000 1.083 306 L CA 1.883 56.694 54.840 -0.049 0.000 0.752 306 L CB -0.807 41.224 42.059 -0.048 0.000 0.899 306 L HN 0.431 nan 8.230 nan 0.000 0.433 307 R N 0.743 121.226 120.500 -0.029 0.000 2.073 307 R HA -0.178 4.153 4.340 -0.015 0.000 0.234 307 R C 2.304 178.591 176.300 -0.023 0.000 1.134 307 R CA 1.597 57.682 56.100 -0.024 0.000 0.952 307 R CB -0.230 30.054 30.300 -0.028 0.000 0.850 307 R HN 0.281 nan 8.270 nan 0.000 0.433 308 I N 0.661 121.214 120.570 -0.027 0.000 2.142 308 I HA -0.263 3.897 4.170 -0.015 0.000 0.240 308 I C 2.395 178.510 176.117 -0.003 0.000 1.078 308 I CA 1.535 62.817 61.300 -0.029 0.000 1.343 308 I CB -0.224 37.761 38.000 -0.026 0.000 1.046 308 I HN 0.191 nan 8.210 nan 0.000 0.405 309 V N -1.147 118.768 119.914 0.000 0.000 2.548 309 V HA -0.174 3.937 4.120 -0.015 0.000 0.249 309 V C 2.350 178.522 176.094 0.131 0.000 1.055 309 V CA 1.170 63.500 62.300 0.051 0.000 1.065 309 V CB -0.813 31.011 31.823 0.001 0.000 0.681 309 V HN 0.340 nan 8.190 nan 0.000 0.462 310 L N 2.429 123.689 121.223 0.063 0.000 2.093 310 L HA -0.073 4.258 4.340 -0.015 0.000 0.208 310 L C 2.798 179.697 176.870 0.047 0.000 1.085 310 L CA 2.430 57.301 54.840 0.051 0.000 0.755 310 L CB -0.796 41.273 42.059 0.017 0.000 0.904 310 L HN 0.652 nan 8.230 nan 0.000 0.435 311 S N -0.897 114.824 115.700 0.036 0.000 2.383 311 S HA -0.164 4.297 4.470 -0.015 0.000 0.227 311 S C 2.070 176.701 174.600 0.051 0.000 1.026 311 S CA 1.424 59.642 58.200 0.030 0.000 0.981 311 S CB -0.951 62.247 63.200 -0.004 0.000 0.818 311 S HN 0.489 nan 8.310 nan 0.000 0.472 312 I N 2.316 122.938 120.570 0.086 0.000 2.226 312 I HA -0.100 4.061 4.170 -0.015 0.000 0.245 312 I C 3.062 179.245 176.117 0.110 0.000 1.100 312 I CA 1.155 62.536 61.300 0.134 0.000 1.374 312 I CB -0.599 37.533 38.000 0.220 0.000 1.057 312 I HN 0.437 nan 8.210 nan 0.000 0.413 313 A N -0.442 122.432 122.820 0.090 0.000 1.930 313 A HA -0.199 4.112 4.320 -0.015 0.000 0.217 313 A C 2.476 179.975 177.584 -0.141 0.000 1.175 313 A CA 1.970 53.897 52.037 -0.183 0.000 0.627 313 A CB -0.703 18.174 19.000 -0.205 0.000 0.815 313 A HN 0.363 nan 8.150 nan 0.000 0.443 314 S N -0.553 115.124 115.700 -0.039 0.000 2.368 314 S HA -0.056 4.405 4.470 -0.015 0.000 0.225 314 S C 2.030 176.584 174.600 -0.077 0.000 1.030 314 S CA 1.741 59.938 58.200 -0.006 0.000 0.999 314 S CB -0.610 62.646 63.200 0.093 0.000 0.844 314 S HN 0.693 nan 8.310 nan 0.000 0.459 315 G N 1.265 110.030 108.800 -0.058 0.000 2.418 315 G HA2 -0.136 3.814 3.960 -0.015 0.000 0.217 315 G HA3 -0.136 3.814 3.960 -0.015 0.000 0.217 315 G C 1.376 176.194 174.900 -0.137 0.000 1.158 315 G CA 1.011 46.036 45.100 -0.124 0.000 0.771 315 G HN 0.486 nan 8.290 nan 0.000 0.545 316 L N 1.345 122.472 121.223 -0.159 0.000 2.056 316 L HA 0.200 4.531 4.340 -0.015 0.000 0.207 316 L C 3.093 179.740 176.870 -0.371 0.000 1.078 316 L CA 1.970 56.640 54.840 -0.283 0.000 0.749 316 L CB -0.726 41.109 42.059 -0.374 0.000 0.901 316 L HN 0.238 nan 8.230 nan 0.000 0.433 317 A N -1.461 121.196 122.820 -0.271 0.000 1.940 317 A HA -0.321 3.989 4.320 -0.015 0.000 0.219 317 A C 2.275 179.811 177.584 -0.080 0.000 1.176 317 A CA 1.934 53.874 52.037 -0.161 0.000 0.631 317 A CB -1.015 17.923 19.000 -0.104 0.000 0.814 317 A HN 0.703 nan 8.150 nan 0.000 0.446 318 H N -0.333 118.604 119.070 -0.221 0.000 2.357 318 H HA 0.041 4.588 4.556 -0.016 0.000 0.301 318 H C 1.766 177.017 175.328 -0.128 0.000 1.082 318 H CA 1.752 57.657 56.048 -0.238 0.000 1.342 318 H CB -0.217 29.189 29.762 -0.594 0.000 1.389 318 H HN 0.372 nan 8.280 nan 0.000 0.511 319 L N -0.605 120.562 121.223 -0.094 0.000 1.989 319 L HA -0.240 4.090 4.340 -0.015 0.000 0.211 319 L C 2.379 179.302 176.870 0.088 0.000 1.071 319 L CA 1.843 56.673 54.840 -0.016 0.000 0.749 319 L CB -0.595 41.514 42.059 0.083 0.000 0.890 319 L HN 0.528 nan 8.230 nan 0.000 0.431 320 H N -0.766 118.288 119.070 -0.026 0.000 2.457 320 H HA 0.050 4.597 4.556 -0.015 0.000 0.294 320 H C 0.641 175.995 175.328 0.043 0.000 1.064 320 H CA -0.036 56.042 56.048 0.050 0.000 1.330 320 H CB 0.243 30.017 29.762 0.021 0.000 1.395 320 H HN 0.222 nan 8.280 nan 0.000 0.541 321 I N 2.141 122.750 120.570 0.065 0.000 2.342 321 I HA 0.002 4.163 4.170 -0.015 0.000 0.291 321 I C 0.394 176.430 176.117 -0.135 0.000 1.010 321 I CA -0.193 61.099 61.300 -0.013 0.000 1.308 321 I CB 1.429 39.416 38.000 -0.022 0.000 1.400 321 I HN 0.207 nan 8.210 nan 0.000 0.488 322 E N 6.977 127.078 120.200 -0.165 0.000 2.338 322 E HA 0.374 4.715 4.350 -0.015 0.000 0.272 322 E C -1.082 175.242 176.600 -0.460 0.000 1.029 322 E CA -0.326 55.851 56.400 -0.372 0.000 0.872 322 E CB 0.902 30.301 29.700 -0.502 0.000 1.015 322 E HN 0.442 nan 8.360 nan 0.000 0.417 323 I N 4.868 125.156 120.570 -0.469 0.000 2.406 323 I HA 0.273 4.434 4.170 -0.015 0.000 0.290 323 I C -0.789 175.099 176.117 -0.383 0.000 0.999 323 I CA -0.720 60.393 61.300 -0.311 0.000 1.124 323 I CB 0.895 38.813 38.000 -0.137 0.000 1.289 323 I HN 0.484 nan 8.210 nan 0.000 0.441 324 F N 3.673 123.615 119.950 -0.014 0.000 2.378 324 F HA 0.818 5.336 4.527 -0.015 0.000 0.325 324 F C 1.064 176.858 175.800 -0.009 0.000 1.097 324 F CA 0.043 58.033 58.000 -0.017 0.000 1.079 324 F CB 1.486 40.478 39.000 -0.014 0.000 1.240 324 F HN 0.640 nan 8.300 nan 0.000 0.519 325 G N 0.464 109.378 108.800 0.189 0.000 2.352 325 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.324 325 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.324 325 G C 0.416 175.350 174.900 0.057 0.000 1.249 325 G CA -0.230 44.932 45.100 0.104 0.000 1.053 325 G HN 0.847 nan 8.290 nan 0.000 0.492 326 T N -0.707 113.872 114.554 0.041 0.000 2.777 326 T HA 0.008 4.349 4.350 -0.015 0.000 0.266 326 T C 1.444 176.155 174.700 0.018 0.000 1.040 326 T CA 2.524 64.640 62.100 0.026 0.000 1.141 326 T CB -0.235 68.647 68.868 0.024 0.000 0.868 326 T HN 0.485 nan 8.240 nan 0.000 0.444 327 Q N 1.176 120.989 119.800 0.021 0.000 2.553 327 Q HA 0.424 4.755 4.340 -0.015 0.000 0.395 327 Q C 0.376 176.381 176.000 0.009 0.000 0.971 327 Q CA -0.662 55.151 55.803 0.017 0.000 1.090 327 Q CB 1.010 29.764 28.738 0.027 0.000 1.328 327 Q HN 0.539 nan 8.270 nan 0.000 0.413 328 G N 1.362 110.154 108.800 -0.014 0.000 2.531 328 G HA2 0.547 4.498 3.960 -0.015 0.000 0.281 328 G HA3 0.547 4.498 3.960 -0.015 0.000 0.281 328 G C -0.560 174.284 174.900 -0.092 0.000 1.382 328 G CA -0.449 44.617 45.100 -0.057 0.000 1.045 328 G HN 0.272 nan 8.290 nan 0.000 0.533 329 K N -0.523 119.778 120.400 -0.165 0.000 2.546 329 K HA 0.479 4.790 4.320 -0.015 0.000 0.264 329 K C -3.154 173.295 176.600 -0.251 0.000 0.937 329 K CA -1.739 54.439 56.287 -0.181 0.000 0.833 329 K CB 2.678 35.073 32.500 -0.174 0.000 1.378 329 K HN 0.309 nan 8.250 nan 0.000 0.432 330 P HA 0.002 nan 4.420 nan 0.000 0.273 330 P C -0.450 176.704 177.300 -0.243 0.000 1.250 330 P CA -0.273 62.669 63.100 -0.263 0.000 0.793 330 P CB 0.536 32.094 31.700 -0.236 0.000 1.011 331 A N 1.672 124.341 122.820 -0.252 0.000 2.462 331 A HA 0.420 4.730 4.320 -0.015 0.000 0.243 331 A C 0.244 177.795 177.584 -0.055 0.000 1.076 331 A CA -0.060 51.899 52.037 -0.129 0.000 0.773 331 A CB -0.687 18.258 19.000 -0.092 0.000 1.010 331 A HN 0.467 nan 8.150 nan 0.000 0.493 332 I N 1.402 122.077 120.570 0.175 0.000 2.478 332 I HA 0.485 4.646 4.170 -0.015 0.000 0.287 332 I C 0.318 176.632 176.117 0.330 0.000 1.042 332 I CA -0.300 61.118 61.300 0.196 0.000 1.067 332 I CB 1.982 40.007 38.000 0.040 0.000 1.233 332 I HN 0.714 nan 8.210 nan 0.000 0.431 333 A N 4.447 127.452 122.820 0.308 0.000 2.306 333 A HA 0.369 4.680 4.320 -0.015 0.000 0.314 333 A C 0.538 178.222 177.584 0.167 0.000 1.164 333 A CA -0.318 51.812 52.037 0.155 0.000 0.822 333 A CB 0.581 19.535 19.000 -0.078 0.000 1.130 333 A HN 0.890 nan 8.150 nan 0.000 0.496 334 H N 1.537 120.688 119.070 0.136 0.000 2.329 334 H HA -0.006 4.541 4.556 -0.015 0.000 0.306 334 H C 0.738 176.106 175.328 0.067 0.000 1.062 334 H CA 1.919 58.017 56.048 0.083 0.000 1.364 334 H CB 0.098 29.915 29.762 0.092 0.000 1.409 334 H HN 0.917 nan 8.280 nan 0.000 0.519 335 R N -0.718 119.983 120.500 0.335 0.000 3.840 335 R HA -0.172 4.159 4.340 -0.015 0.000 0.464 335 R C -0.461 176.010 176.300 0.286 0.000 0.986 335 R CA 1.234 57.487 56.100 0.255 0.000 1.305 335 R CB -1.503 28.873 30.300 0.127 0.000 1.950 335 R HN 0.314 nan 8.270 nan 0.000 0.526 336 D N 0.276 120.968 120.400 0.487 0.000 2.908 336 D HA 0.169 4.799 4.640 -0.015 0.000 0.361 336 D C -1.027 175.360 176.300 0.145 0.000 1.416 336 D CA -0.446 53.730 54.000 0.295 0.000 0.796 336 D CB 0.386 41.312 40.800 0.211 0.000 1.185 336 D HN 0.009 nan 8.370 nan 0.000 0.451 337 L N 2.223 123.421 121.223 -0.042 0.000 2.462 337 L HA 0.308 4.639 4.340 -0.015 0.000 0.272 337 L C 0.076 176.748 176.870 -0.330 0.000 1.166 337 L CA 0.829 55.488 54.840 -0.302 0.000 0.880 337 L CB -0.073 41.886 42.059 -0.167 0.000 1.142 337 L HN 0.233 nan 8.230 nan 0.000 0.473 338 K N 0.718 120.872 120.400 -0.410 0.000 2.658 338 K HA 0.334 4.645 4.320 -0.015 0.000 0.293 338 K C 0.315 176.757 176.600 -0.263 0.000 1.026 338 K CA -0.146 55.716 56.287 -0.708 0.000 0.871 338 K CB 0.603 32.471 32.500 -1.055 0.000 1.524 338 K HN 0.264 nan 8.250 nan 0.000 0.400 339 S N 0.079 115.738 115.700 -0.068 0.000 2.423 339 S HA -0.110 4.350 4.470 -0.015 0.000 0.231 339 S C 1.251 175.887 174.600 0.061 0.000 1.014 339 S CA 0.810 59.070 58.200 0.098 0.000 0.965 339 S CB -0.376 63.008 63.200 0.307 0.000 0.785 339 S HN 0.604 nan 8.310 nan 0.000 0.495 340 K N 1.135 121.521 120.400 -0.023 0.000 2.366 340 K HA 0.172 4.483 4.320 -0.015 0.000 0.198 340 K C 0.522 177.087 176.600 -0.057 0.000 1.044 340 K CA 0.540 56.792 56.287 -0.058 0.000 0.973 340 K CB -0.096 32.298 32.500 -0.176 0.000 0.767 340 K HN 0.253 nan 8.250 nan 0.000 0.475 341 N N 0.642 119.298 118.700 -0.073 0.000 2.295 341 N HA 0.171 4.902 4.740 -0.015 0.000 0.221 341 N C -0.725 174.773 175.510 -0.021 0.000 1.129 341 N CA 0.328 53.353 53.050 -0.041 0.000 0.836 341 N CB 0.454 38.923 38.487 -0.030 0.000 1.040 341 N HN 0.095 nan 8.380 nan 0.000 0.494 342 I N 0.864 121.419 120.570 -0.024 0.000 2.499 342 I HA 0.255 4.416 4.170 -0.015 0.000 0.288 342 I C -0.871 175.222 176.117 -0.039 0.000 1.048 342 I CA -0.784 60.499 61.300 -0.028 0.000 1.062 342 I CB 2.208 40.189 38.000 -0.032 0.000 1.238 342 I HN -0.328 nan 8.210 nan 0.000 0.426 343 L N 6.254 127.435 121.223 -0.070 0.000 2.334 343 L HA 0.556 4.887 4.340 -0.015 0.000 0.275 343 L C -0.083 176.650 176.870 -0.228 0.000 1.036 343 L CA -0.829 53.938 54.840 -0.121 0.000 0.807 343 L CB 1.850 43.844 42.059 -0.108 0.000 1.231 343 L HN 0.224 nan 8.230 nan 0.000 0.438 344 V N 3.002 122.756 119.914 -0.267 0.000 2.394 344 V HA 0.391 4.502 4.120 -0.015 0.000 0.282 344 V C 0.364 176.244 176.094 -0.357 0.000 1.031 344 V CA -0.966 61.102 62.300 -0.386 0.000 0.881 344 V CB 1.518 32.951 31.823 -0.649 0.000 0.982 344 V HN 0.654 nan 8.190 nan 0.000 0.451 345 K N 3.037 123.232 120.400 -0.341 0.000 2.095 345 K HA 0.439 4.750 4.320 -0.015 0.000 0.252 345 K C 0.650 177.166 176.600 -0.140 0.000 0.977 345 K CA -0.790 55.358 56.287 -0.232 0.000 0.900 345 K CB 1.716 34.075 32.500 -0.235 0.000 1.060 345 K HN 0.432 nan 8.250 nan 0.000 0.449 346 K N 1.044 121.418 120.400 -0.044 0.000 2.280 346 K HA -0.163 4.147 4.320 -0.015 0.000 0.202 346 K C 1.224 177.807 176.600 -0.029 0.000 1.047 346 K CA 1.527 57.801 56.287 -0.023 0.000 0.942 346 K CB -0.123 32.388 32.500 0.018 0.000 0.739 346 K HN 0.519 nan 8.250 nan 0.000 0.457 347 N N -0.230 118.447 118.700 -0.039 0.000 2.521 347 N HA -0.033 4.698 4.740 -0.015 0.000 0.188 347 N C 0.980 176.457 175.510 -0.054 0.000 1.146 347 N CA 1.034 54.062 53.050 -0.038 0.000 0.893 347 N CB 0.275 38.742 38.487 -0.033 0.000 0.975 347 N HN 0.212 nan 8.380 nan 0.000 0.451 348 G N -1.238 107.511 108.800 -0.086 0.000 2.199 348 G HA2 -0.297 3.653 3.960 -0.015 0.000 0.254 348 G HA3 -0.297 3.653 3.960 -0.015 0.000 0.254 348 G C -0.191 174.644 174.900 -0.109 0.000 0.982 348 G CA 0.232 45.277 45.100 -0.091 0.000 0.632 348 G HN 0.508 nan 8.290 nan 0.000 0.529 349 Q N -0.534 119.199 119.800 -0.110 0.000 2.256 349 Q HA 0.612 4.943 4.340 -0.015 0.000 0.232 349 Q C 0.020 175.926 176.000 -0.157 0.000 0.965 349 Q CA -0.165 55.574 55.803 -0.107 0.000 0.908 349 Q CB 1.647 30.335 28.738 -0.083 0.000 1.209 349 Q HN 0.356 nan 8.270 nan 0.000 0.489 350 C N 0.662 119.886 119.300 -0.126 0.000 2.486 350 C HA 0.753 5.204 4.460 -0.015 0.000 0.348 350 C C 0.056 174.976 174.990 -0.117 0.000 1.203 350 C CA -0.798 58.132 59.018 -0.146 0.000 1.911 350 C CB 0.701 28.381 27.740 -0.100 0.000 2.340 350 C HN 0.977 nan 8.230 nan 0.000 0.511 351 C N 0.603 119.823 119.300 -0.134 0.000 2.698 351 C HA 0.757 5.208 4.460 -0.015 0.000 0.309 351 C C -0.692 174.291 174.990 -0.011 0.000 1.186 351 C CA -0.860 58.124 59.018 -0.057 0.000 1.474 351 C CB -0.580 27.122 27.740 -0.063 0.000 2.020 351 C HN 0.815 nan 8.230 nan 0.000 0.474 352 I N 2.953 123.546 120.570 0.039 0.000 2.441 352 I HA 0.563 4.724 4.170 -0.015 0.000 0.287 352 I C 0.809 177.007 176.117 0.134 0.000 1.049 352 I CA 0.379 61.714 61.300 0.059 0.000 1.381 352 I CB 1.144 39.178 38.000 0.056 0.000 1.409 352 I HN 1.034 nan 8.210 nan 0.000 0.523 353 A N 4.178 127.090 122.820 0.153 0.000 2.437 353 A HA 0.614 4.925 4.320 -0.015 0.000 0.288 353 A C -0.505 177.230 177.584 0.252 0.000 1.201 353 A CA -0.411 51.747 52.037 0.202 0.000 0.795 353 A CB 1.148 20.241 19.000 0.155 0.000 1.359 353 A HN 0.750 nan 8.150 nan 0.000 0.435 354 D N -0.937 119.572 120.400 0.181 0.000 3.830 354 D HA -0.112 4.518 4.640 -0.015 0.000 0.247 354 D C -0.359 175.895 176.300 -0.077 0.000 1.073 354 D CA 0.616 54.676 54.000 0.099 0.000 1.116 354 D CB -1.168 39.673 40.800 0.068 0.000 0.909 354 D HN 0.463 nan 8.370 nan 0.000 0.418 355 L N 1.413 122.553 121.223 -0.137 0.000 2.728 355 L HA 0.299 4.630 4.340 -0.015 0.000 0.235 355 L C 2.400 179.128 176.870 -0.236 0.000 1.197 355 L CA 0.305 54.951 54.840 -0.322 0.000 0.992 355 L CB 0.186 42.038 42.059 -0.345 0.000 1.263 355 L HN 0.405 nan 8.230 nan 0.000 0.484 356 G N 0.179 108.914 108.800 -0.108 0.000 2.471 356 G HA2 -0.110 3.841 3.960 -0.015 0.000 0.219 356 G HA3 -0.110 3.841 3.960 -0.015 0.000 0.219 356 G C 1.292 176.168 174.900 -0.041 0.000 1.125 356 G CA 0.287 45.379 45.100 -0.014 0.000 0.775 356 G HN 0.352 nan 8.290 nan 0.000 0.548 357 L N 0.757 121.924 121.223 -0.093 0.000 2.769 357 L HA 0.396 4.726 4.340 -0.015 0.000 0.240 357 L C 1.424 178.220 176.870 -0.124 0.000 1.163 357 L CA -0.635 54.162 54.840 -0.071 0.000 0.962 357 L CB 0.194 42.242 42.059 -0.017 0.000 1.258 357 L HN 0.179 nan 8.230 nan 0.000 0.513 358 A N 1.050 123.763 122.820 -0.178 0.000 2.483 358 A HA 0.367 4.678 4.320 -0.015 0.000 0.238 358 A C 0.052 177.558 177.584 -0.130 0.000 1.070 358 A CA -0.019 51.920 52.037 -0.162 0.000 0.770 358 A CB 0.292 19.176 19.000 -0.193 0.000 1.008 358 A HN 0.124 nan 8.150 nan 0.000 0.497 359 V N 0.601 120.458 119.914 -0.095 0.000 2.680 359 V HA 0.824 4.935 4.120 -0.015 0.000 0.309 359 V C -0.288 175.840 176.094 0.055 0.000 1.052 359 V CA -0.939 61.311 62.300 -0.084 0.000 0.908 359 V CB 1.476 33.144 31.823 -0.258 0.000 1.001 359 V HN 0.861 nan 8.190 nan 0.000 0.431 360 M N 4.215 123.802 119.600 -0.022 0.000 2.535 360 M HA 0.605 5.076 4.480 -0.015 0.000 0.314 360 M C -0.932 175.226 176.300 -0.236 0.000 1.153 360 M CA -0.465 54.765 55.300 -0.116 0.000 0.924 360 M CB 2.193 34.707 32.600 -0.143 0.000 1.710 360 M HN 0.957 nan 8.290 nan 0.000 0.451 361 H N 0.545 119.235 119.070 -0.634 0.000 2.771 361 H HA 0.509 5.056 4.556 -0.015 0.000 0.361 361 H C -1.780 173.270 175.328 -0.463 0.000 1.108 361 H CA -0.361 55.270 56.048 -0.695 0.000 1.201 361 H CB 1.914 30.812 29.762 -1.440 0.000 1.681 361 H HN 0.682 nan 8.280 nan 0.000 0.534 362 S N 4.510 119.721 115.700 -0.815 0.000 2.530 362 S HA 0.049 4.510 4.470 -0.015 0.000 0.322 362 S C 1.117 175.395 174.600 -0.538 0.000 1.085 362 S CA -0.669 57.225 58.200 -0.510 0.000 1.096 362 S CB 2.101 65.116 63.200 -0.308 0.000 0.988 362 S HN 0.703 nan 8.310 nan 0.000 0.466 363 Q N 2.832 122.526 119.800 -0.177 0.000 2.046 363 Q HA -0.141 4.190 4.340 -0.015 0.000 0.200 363 Q C 2.157 178.181 176.000 0.041 0.000 0.975 363 Q CA 2.125 57.961 55.803 0.054 0.000 0.836 363 Q CB -0.331 28.581 28.738 0.289 0.000 0.896 363 Q HN 0.828 nan 8.270 nan 0.000 0.428 364 S N -0.294 115.449 115.700 0.071 0.000 2.374 364 S HA -0.149 4.312 4.470 -0.015 0.000 0.227 364 S C 1.888 176.480 174.600 -0.014 0.000 1.037 364 S CA 1.995 60.214 58.200 0.032 0.000 1.024 364 S CB -0.734 62.495 63.200 0.048 0.000 0.861 364 S HN 0.551 nan 8.310 nan 0.000 0.456 365 T N -2.500 112.020 114.554 -0.057 0.000 3.054 365 T HA 0.259 4.600 4.350 -0.015 0.000 0.255 365 T C 0.605 175.263 174.700 -0.069 0.000 1.035 365 T CA 0.301 62.364 62.100 -0.061 0.000 0.941 365 T CB -0.700 68.124 68.868 -0.073 0.000 1.026 365 T HN 0.416 nan 8.240 nan 0.000 0.533 366 N N 1.372 120.014 118.700 -0.097 0.000 2.708 366 N HA -0.199 4.532 4.740 -0.015 0.000 0.251 366 N C -0.475 174.978 175.510 -0.095 0.000 1.017 366 N CA 0.571 53.585 53.050 -0.059 0.000 0.742 366 N CB -1.370 37.169 38.487 0.086 0.000 0.943 366 N HN 0.721 nan 8.380 nan 0.000 0.539 367 Q N 0.242 119.894 119.800 -0.247 0.000 2.256 367 Q HA 0.601 4.932 4.340 -0.015 0.000 0.254 367 Q C -0.987 174.911 176.000 -0.169 0.000 0.916 367 Q CA -0.667 55.043 55.803 -0.155 0.000 0.932 367 Q CB 0.935 29.590 28.738 -0.139 0.000 1.207 367 Q HN 0.411 nan 8.270 nan 0.000 0.426 368 L N 3.651 124.884 121.223 0.016 0.000 2.322 368 L HA 0.520 4.851 4.340 -0.015 0.000 0.281 368 L C -1.429 175.457 176.870 0.026 0.000 1.014 368 L CA -0.165 54.728 54.840 0.089 0.000 0.815 368 L CB 1.765 43.949 42.059 0.209 0.000 1.247 368 L HN 0.614 nan 8.230 nan 0.000 0.421 369 D N 3.833 124.227 120.400 -0.010 0.000 2.464 369 D HA 0.215 4.846 4.640 -0.015 0.000 0.243 369 D C 0.261 176.536 176.300 -0.042 0.000 1.104 369 D CA -0.192 53.792 54.000 -0.027 0.000 0.883 369 D CB 1.405 42.172 40.800 -0.055 0.000 1.050 369 D HN 0.362 nan 8.370 nan 0.000 0.524 370 V N 2.655 122.548 119.914 -0.035 0.000 3.506 370 V HA 0.306 4.417 4.120 -0.015 0.000 0.263 370 V C 1.515 177.571 176.094 -0.063 0.000 1.203 370 V CA 0.813 63.056 62.300 -0.096 0.000 1.133 370 V CB -0.761 31.017 31.823 -0.076 0.000 0.802 370 V HN 0.857 nan 8.190 nan 0.000 0.459 371 G N 2.172 110.959 108.800 -0.022 0.000 2.693 371 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.226 371 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.226 371 G C -0.086 174.824 174.900 0.017 0.000 1.354 371 G CA 0.128 45.231 45.100 0.005 0.000 0.873 371 G HN 0.791 nan 8.290 nan 0.000 0.562 372 N N -0.343 118.376 118.700 0.032 0.000 2.466 372 N HA 0.135 4.865 4.740 -0.015 0.000 0.272 372 N C -0.284 175.253 175.510 0.044 0.000 1.455 372 N CA -0.367 52.704 53.050 0.035 0.000 0.875 372 N CB 0.260 38.767 38.487 0.033 0.000 1.372 372 N HN 0.542 nan 8.380 nan 0.000 0.492 373 N N 2.352 121.079 118.700 0.046 0.000 2.442 373 N HA 0.190 4.921 4.740 -0.015 0.000 0.265 373 N C -1.215 174.331 175.510 0.060 0.000 1.138 373 N CA -1.126 51.960 53.050 0.061 0.000 0.956 373 N CB 1.377 39.900 38.487 0.060 0.000 1.067 373 N HN 0.155 nan 8.380 nan 0.000 0.474 374 P HA -0.052 nan 4.420 nan 0.000 0.229 374 P C 0.287 177.628 177.300 0.069 0.000 1.160 374 P CA 0.379 63.514 63.100 0.059 0.000 0.777 374 P CB 0.534 32.268 31.700 0.057 0.000 0.814 375 R N 1.376 121.928 120.500 0.086 0.000 2.537 375 R HA 0.251 4.582 4.340 -0.015 0.000 0.280 375 R C 0.075 176.431 176.300 0.092 0.000 1.058 375 R CA -0.159 56.000 56.100 0.097 0.000 1.057 375 R CB 0.405 30.777 30.300 0.119 0.000 0.973 375 R HN -0.052 nan 8.270 nan 0.000 0.438 376 V N 1.511 121.485 119.914 0.100 0.000 3.096 376 V HA 0.762 4.873 4.120 -0.015 0.000 0.319 376 V C 0.582 176.753 176.094 0.128 0.000 1.103 376 V CA -0.584 61.783 62.300 0.113 0.000 1.016 376 V CB 1.378 33.272 31.823 0.119 0.000 1.090 376 V HN 0.870 nan 8.190 nan 0.000 0.449 377 G N 0.491 109.378 108.800 0.145 0.000 2.664 377 G HA2 0.397 4.348 3.960 -0.015 0.000 0.242 377 G HA3 0.397 4.348 3.960 -0.015 0.000 0.242 377 G C 0.129 175.128 174.900 0.166 0.000 1.225 377 G CA -0.041 45.152 45.100 0.155 0.000 0.849 377 G HN 1.017 nan 8.290 nan 0.000 0.581 378 T N 1.021 115.676 114.554 0.168 0.000 2.908 378 T HA 0.041 4.382 4.350 -0.015 0.000 0.301 378 T C 1.622 176.464 174.700 0.236 0.000 1.019 378 T CA 0.185 62.401 62.100 0.195 0.000 1.152 378 T CB 1.059 70.044 68.868 0.195 0.000 0.966 378 T HN 0.549 nan 8.240 nan 0.000 0.540 379 K N 2.473 122.991 120.400 0.196 0.000 2.057 379 K HA -0.137 4.173 4.320 -0.015 0.000 0.207 379 K C 2.460 179.134 176.600 0.124 0.000 1.049 379 K CA 1.080 57.455 56.287 0.146 0.000 0.931 379 K CB -0.055 32.519 32.500 0.124 0.000 0.714 379 K HN 0.426 nan 8.250 nan 0.000 0.440 380 R N 0.219 120.823 120.500 0.174 0.000 2.139 380 R HA -0.180 4.151 4.340 -0.015 0.000 0.243 380 R C 1.091 177.471 176.300 0.135 0.000 1.145 380 R CA 1.623 57.798 56.100 0.126 0.000 0.976 380 R CB -0.065 30.317 30.300 0.138 0.000 0.866 380 R HN 0.304 nan 8.270 nan 0.000 0.449 381 Y N -0.557 119.880 120.300 0.229 0.000 2.485 381 Y HA 0.235 4.775 4.550 -0.017 0.000 0.260 381 Y C 0.313 176.431 175.900 0.362 0.000 1.173 381 Y CA -0.552 57.748 58.100 0.333 0.000 1.252 381 Y CB 0.385 39.005 38.460 0.267 0.000 1.123 381 Y HN -0.059 nan 8.280 nan 0.000 0.524 382 M N 1.062 120.825 119.600 0.272 0.000 2.219 382 M HA 0.249 4.720 4.480 -0.015 0.000 0.353 382 M C 0.639 176.771 176.300 -0.281 0.000 1.304 382 M CA -0.265 55.067 55.300 0.054 0.000 1.115 382 M CB 0.575 33.155 32.600 -0.034 0.000 1.664 382 M HN 0.222 nan 8.290 nan 0.000 0.459 383 A N 5.611 128.094 122.820 -0.561 0.000 2.448 383 A HA 0.238 4.549 4.320 -0.015 0.000 0.239 383 A C -1.673 175.412 177.584 -0.832 0.000 1.080 383 A CA -1.183 50.100 52.037 -1.256 0.000 0.779 383 A CB -0.446 18.145 19.000 -0.682 0.000 1.026 383 A HN 0.625 nan 8.150 nan 0.000 0.499 384 P HA -0.224 nan 4.420 nan 0.000 0.216 384 P C 1.279 178.386 177.300 -0.323 0.000 1.153 384 P CA 1.832 64.619 63.100 -0.522 0.000 0.858 384 P CB 0.023 31.473 31.700 -0.417 0.000 0.789 385 E N -0.345 119.688 120.200 -0.279 0.000 2.208 385 E HA -0.075 4.265 4.350 -0.015 0.000 0.193 385 E C 1.815 178.340 176.600 -0.125 0.000 0.988 385 E CA 1.069 57.369 56.400 -0.167 0.000 0.828 385 E CB -1.224 28.391 29.700 -0.142 0.000 0.763 385 E HN 0.101 nan 8.360 nan 0.000 0.478 386 V N 1.845 121.670 119.914 -0.147 0.000 2.283 386 V HA -0.202 3.908 4.120 -0.015 0.000 0.243 386 V C 2.659 178.756 176.094 0.005 0.000 1.039 386 V CA 1.357 63.629 62.300 -0.046 0.000 1.016 386 V CB -0.527 31.278 31.823 -0.031 0.000 0.650 386 V HN 0.167 nan 8.190 nan 0.000 0.449 387 L N 1.120 122.235 121.223 -0.179 0.000 2.131 387 L HA -0.156 4.175 4.340 -0.015 0.000 0.210 387 L C 2.074 178.872 176.870 -0.121 0.000 1.092 387 L CA 1.789 56.403 54.840 -0.377 0.000 0.759 387 L CB -0.632 41.095 42.059 -0.552 0.000 0.903 387 L HN 0.579 nan 8.230 nan 0.000 0.435 388 D N -1.160 119.190 120.400 -0.083 0.000 2.339 388 D HA -0.090 4.540 4.640 -0.015 0.000 0.217 388 D C 0.392 176.709 176.300 0.030 0.000 1.050 388 D CA -0.044 53.945 54.000 -0.020 0.000 0.856 388 D CB -0.141 40.620 40.800 -0.066 0.000 0.922 388 D HN 0.321 nan 8.370 nan 0.000 0.518 389 E N -1.080 119.155 120.200 0.059 0.000 2.791 389 E HA -0.219 4.122 4.350 -0.015 0.000 0.271 389 E C 0.252 176.855 176.600 0.006 0.000 1.044 389 E CA 1.039 57.471 56.400 0.054 0.000 0.814 389 E CB -2.217 27.525 29.700 0.070 0.000 1.400 389 E HN 0.619 nan 8.360 nan 0.000 0.423 390 T N -2.125 112.416 114.554 -0.022 0.000 3.086 390 T HA 0.237 4.578 4.350 -0.015 0.000 0.250 390 T C 0.898 175.565 174.700 -0.055 0.000 1.074 390 T CA -0.275 61.803 62.100 -0.035 0.000 0.988 390 T CB 0.228 69.071 68.868 -0.041 0.000 0.988 390 T HN 0.345 nan 8.240 nan 0.000 0.530 391 I N 2.501 123.030 120.570 -0.068 0.000 2.752 391 I HA 0.023 4.183 4.170 -0.015 0.000 0.289 391 I C -0.060 175.989 176.117 -0.113 0.000 1.197 391 I CA -0.250 60.982 61.300 -0.114 0.000 1.432 391 I CB 0.601 38.518 38.000 -0.139 0.000 1.359 391 I HN 0.278 nan 8.210 nan 0.000 0.571 392 Q N 6.388 126.104 119.800 -0.139 0.000 2.337 392 Q HA 0.035 4.366 4.340 -0.015 0.000 0.255 392 Q C 1.262 177.170 176.000 -0.153 0.000 1.205 392 Q CA -0.195 55.540 55.803 -0.113 0.000 0.902 392 Q CB 0.565 29.244 28.738 -0.097 0.000 1.433 392 Q HN 0.780 nan 8.270 nan 0.000 0.471 393 V N -0.820 119.058 119.914 -0.061 0.000 2.913 393 V HA -0.147 3.964 4.120 -0.015 0.000 0.260 393 V C 0.628 176.819 176.094 0.163 0.000 1.098 393 V CA 1.362 63.685 62.300 0.038 0.000 1.121 393 V CB 0.064 31.953 31.823 0.111 0.000 0.714 393 V HN 0.534 nan 8.190 nan 0.000 0.487 394 D N -0.122 120.335 120.400 0.096 0.000 2.342 394 D HA 0.209 4.840 4.640 -0.015 0.000 0.221 394 D C 0.345 176.723 176.300 0.130 0.000 1.101 394 D CA 0.343 54.424 54.000 0.134 0.000 0.837 394 D CB 0.508 41.360 40.800 0.086 0.000 0.938 394 D HN 0.579 nan 8.370 nan 0.000 0.508 395 C N 0.959 120.303 119.300 0.073 0.000 2.281 395 C HA 0.305 4.756 4.460 -0.015 0.000 0.323 395 C C 1.651 176.684 174.990 0.072 0.000 1.270 395 C CA -0.961 58.077 59.018 0.033 0.000 1.559 395 C CB -1.087 26.618 27.740 -0.058 0.000 2.239 395 C HN 0.258 nan 8.230 nan 0.000 0.488 396 F N 3.716 123.660 119.950 -0.011 0.000 2.126 396 F HA -0.063 4.455 4.527 -0.015 0.000 0.299 396 F C 1.909 177.689 175.800 -0.034 0.000 1.096 396 F CA 2.175 60.188 58.000 0.021 0.000 1.255 396 F CB -0.104 38.733 39.000 -0.271 0.000 0.997 396 F HN 0.689 nan 8.300 nan 0.000 0.479 397 D N -0.237 120.034 120.400 -0.214 0.000 2.158 397 D HA -0.179 4.452 4.640 -0.015 0.000 0.197 397 D C 2.428 178.547 176.300 -0.301 0.000 0.995 397 D CA 1.658 55.493 54.000 -0.275 0.000 0.846 397 D CB -0.286 40.437 40.800 -0.128 0.000 0.941 397 D HN 0.289 nan 8.370 nan 0.000 0.456 398 S N -0.150 115.366 115.700 -0.307 0.000 2.383 398 S HA -0.178 4.283 4.470 -0.015 0.000 0.229 398 S C 1.848 176.210 174.600 -0.398 0.000 1.030 398 S CA 0.844 58.824 58.200 -0.366 0.000 1.002 398 S CB -0.323 62.586 63.200 -0.485 0.000 0.829 398 S HN 0.362 nan 8.310 nan 0.000 0.467 399 Y N 1.666 121.810 120.300 -0.260 0.000 2.220 399 Y HA 0.060 4.600 4.550 -0.016 0.000 0.291 399 Y C 2.300 178.028 175.900 -0.286 0.000 1.129 399 Y CA 0.520 58.479 58.100 -0.236 0.000 1.161 399 Y CB -0.356 37.965 38.460 -0.231 0.000 0.997 399 Y HN 0.122 nan 8.280 nan 0.000 0.522 400 K N 0.220 120.369 120.400 -0.419 0.000 2.063 400 K HA -0.202 4.109 4.320 -0.015 0.000 0.208 400 K C 2.099 178.662 176.600 -0.061 0.000 1.048 400 K CA 1.661 57.675 56.287 -0.455 0.000 0.928 400 K CB -0.250 31.805 32.500 -0.743 0.000 0.713 400 K HN 0.287 nan 8.250 nan 0.000 0.442 401 R N 0.605 121.068 120.500 -0.063 0.000 2.115 401 R HA -0.096 4.235 4.340 -0.015 0.000 0.230 401 R C 2.433 178.821 176.300 0.147 0.000 1.111 401 R CA 1.234 57.367 56.100 0.055 0.000 0.976 401 R CB -0.430 29.879 30.300 0.014 0.000 0.870 401 R HN 0.203 nan 8.270 nan 0.000 0.445 402 V N -0.909 119.070 119.914 0.109 0.000 2.515 402 V HA -0.163 3.948 4.120 -0.015 0.000 0.250 402 V C 1.279 177.561 176.094 0.313 0.000 1.058 402 V CA 1.847 64.261 62.300 0.190 0.000 1.064 402 V CB -0.296 31.604 31.823 0.128 0.000 0.675 402 V HN 0.048 nan 8.190 nan 0.000 0.461 403 D N 0.833 121.400 120.400 0.279 0.000 2.144 403 D HA -0.084 4.547 4.640 -0.015 0.000 0.199 403 D C 2.205 178.707 176.300 0.338 0.000 0.984 403 D CA 1.559 55.748 54.000 0.314 0.000 0.834 403 D CB -0.164 40.850 40.800 0.356 0.000 0.955 403 D HN 0.430 nan 8.370 nan 0.000 0.465 404 I N 0.451 121.213 120.570 0.321 0.000 2.226 404 I HA -0.215 3.946 4.170 -0.015 0.000 0.245 404 I C 2.396 178.749 176.117 0.394 0.000 1.100 404 I CA 0.696 62.174 61.300 0.297 0.000 1.374 404 I CB -1.132 37.001 38.000 0.222 0.000 1.057 404 I HN 0.294 nan 8.210 nan 0.000 0.413 405 W N 2.619 124.076 121.300 0.261 0.000 2.317 405 W HA -0.297 4.355 4.660 -0.014 0.000 0.318 405 W C 2.530 179.283 176.519 0.391 0.000 1.227 405 W CA 2.605 60.150 57.345 0.333 0.000 1.269 405 W CB -0.357 29.254 29.460 0.252 0.000 1.155 405 W HN 0.151 nan 8.180 nan 0.000 0.484 406 A N 0.194 123.347 122.820 0.555 0.000 1.933 406 A HA -0.239 4.072 4.320 -0.015 0.000 0.218 406 A C 1.937 179.719 177.584 0.329 0.000 1.175 406 A CA 1.641 53.961 52.037 0.472 0.000 0.628 406 A CB -1.631 17.638 19.000 0.449 0.000 0.814 406 A HN 0.444 nan 8.150 nan 0.000 0.444 407 F N 1.249 121.300 119.950 0.168 0.000 2.126 407 F HA -0.092 4.428 4.527 -0.011 0.000 0.299 407 F C 2.247 178.093 175.800 0.076 0.000 1.096 407 F CA 1.607 59.660 58.000 0.089 0.000 1.255 407 F CB -0.572 38.446 39.000 0.029 0.000 0.997 407 F HN 0.203 nan 8.300 nan 0.000 0.479 408 G N 0.596 109.459 108.800 0.106 0.000 2.408 408 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.217 408 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.217 408 G C 1.720 176.712 174.900 0.154 0.000 1.150 408 G CA 1.022 46.056 45.100 -0.111 0.000 0.776 408 G HN 0.439 nan 8.290 nan 0.000 0.542 409 L N 0.290 121.686 121.223 0.287 0.000 2.046 409 L HA -0.074 4.257 4.340 -0.015 0.000 0.208 409 L C 2.948 179.972 176.870 0.255 0.000 1.077 409 L CA 0.438 55.399 54.840 0.202 0.000 0.747 409 L CB -0.569 41.459 42.059 -0.052 0.000 0.896 409 L HN 0.076 nan 8.230 nan 0.000 0.432 410 V N -0.079 119.938 119.914 0.172 0.000 2.358 410 V HA -0.271 3.840 4.120 -0.015 0.000 0.246 410 V C 2.419 178.483 176.094 -0.050 0.000 1.047 410 V CA 1.417 63.777 62.300 0.101 0.000 1.035 410 V CB -0.424 31.389 31.823 -0.016 0.000 0.658 410 V HN 0.302 nan 8.190 nan 0.000 0.452 411 L N -0.363 120.697 121.223 -0.272 0.000 2.042 411 L HA -0.201 4.130 4.340 -0.015 0.000 0.210 411 L C 2.075 178.941 176.870 -0.006 0.000 1.076 411 L CA 2.227 56.910 54.840 -0.263 0.000 0.749 411 L CB -0.878 40.951 42.059 -0.383 0.000 0.893 411 L HN 0.553 nan 8.230 nan 0.000 0.432 412 W N 0.805 122.092 121.300 -0.021 0.000 2.338 412 W HA -0.210 4.441 4.660 -0.014 0.000 0.304 412 W C 2.358 178.939 176.519 0.103 0.000 1.212 412 W CA 2.148 59.586 57.345 0.154 0.000 1.264 412 W CB -0.106 29.508 29.460 0.257 0.000 1.142 412 W HN 0.256 nan 8.180 nan 0.000 0.512 413 E N -0.370 119.976 120.200 0.243 0.000 2.085 413 E HA -0.261 4.080 4.350 -0.015 0.000 0.194 413 E C 2.065 178.624 176.600 -0.068 0.000 0.994 413 E CA 2.071 58.490 56.400 0.032 0.000 0.801 413 E CB -0.556 29.325 29.700 0.302 0.000 0.743 413 E HN 0.193 nan 8.360 nan 0.000 0.453 414 V N 1.182 121.076 119.914 -0.034 0.000 2.323 414 V HA -0.222 3.889 4.120 -0.015 0.000 0.244 414 V C 2.318 178.303 176.094 -0.182 0.000 1.041 414 V CA 1.690 63.946 62.300 -0.074 0.000 1.025 414 V CB -0.697 31.082 31.823 -0.073 0.000 0.656 414 V HN 0.311 nan 8.190 nan 0.000 0.451 415 A N 0.012 122.668 122.820 -0.274 0.000 1.940 415 A HA -0.256 4.055 4.320 -0.015 0.000 0.219 415 A C 2.348 179.642 177.584 -0.484 0.000 1.176 415 A CA 1.875 53.606 52.037 -0.509 0.000 0.631 415 A CB -0.563 17.944 19.000 -0.820 0.000 0.814 415 A HN 0.500 nan 8.150 nan 0.000 0.446 416 R N -0.973 119.357 120.500 -0.282 0.000 2.139 416 R HA -0.101 4.230 4.340 -0.015 0.000 0.243 416 R C 1.538 177.737 176.300 -0.168 0.000 1.145 416 R CA 1.294 57.295 56.100 -0.166 0.000 0.976 416 R CB -0.159 29.883 30.300 -0.430 0.000 0.866 416 R HN 0.310 nan 8.270 nan 0.000 0.449 417 R N -0.116 120.275 120.500 -0.182 0.000 2.317 417 R HA 0.149 4.480 4.340 -0.015 0.000 0.208 417 R C 0.618 176.829 176.300 -0.148 0.000 0.914 417 R CA 0.021 56.037 56.100 -0.140 0.000 1.060 417 R CB 0.015 30.253 30.300 -0.103 0.000 1.015 417 R HN 0.234 nan 8.270 nan 0.000 0.498 418 M N 1.792 121.272 119.600 -0.200 0.000 2.146 418 M HA 0.126 4.596 4.480 -0.015 0.000 0.352 418 M C -0.559 175.637 176.300 -0.174 0.000 1.343 418 M CA -0.233 54.948 55.300 -0.199 0.000 1.115 418 M CB 0.940 33.376 32.600 -0.273 0.000 1.657 418 M HN -0.277 nan 8.290 nan 0.000 0.471 419 V N 4.987 124.825 119.914 -0.126 0.000 2.572 419 V HA 0.254 4.365 4.120 -0.015 0.000 0.291 419 V C 0.225 176.261 176.094 -0.096 0.000 1.039 419 V CA -0.085 62.158 62.300 -0.095 0.000 1.055 419 V CB 0.881 32.660 31.823 -0.074 0.000 0.969 419 V HN 0.945 nan 8.190 nan 0.000 0.482 420 S N 3.793 119.448 115.700 -0.074 0.000 2.571 420 S HA 0.462 4.923 4.470 -0.015 0.000 0.284 420 S C -0.102 174.481 174.600 -0.028 0.000 1.128 420 S CA -0.813 57.351 58.200 -0.060 0.000 0.970 420 S CB 1.382 64.536 63.200 -0.077 0.000 1.039 420 S HN 0.775 nan 8.310 nan 0.000 0.485 421 N N 1.678 120.364 118.700 -0.023 0.000 2.721 421 N HA -0.200 4.531 4.740 -0.015 0.000 0.249 421 N C 1.050 176.554 175.510 -0.010 0.000 1.072 421 N CA 1.459 54.502 53.050 -0.011 0.000 0.710 421 N CB -1.577 36.912 38.487 0.003 0.000 0.993 421 N HN 1.938 nan 8.380 nan 0.000 0.547 422 G N -1.113 107.676 108.800 -0.019 0.000 2.168 422 G HA2 -0.333 3.617 3.960 -0.015 0.000 0.263 422 G HA3 -0.333 3.617 3.960 -0.015 0.000 0.263 422 G C 0.174 175.063 174.900 -0.019 0.000 0.977 422 G CA 0.743 45.831 45.100 -0.020 0.000 0.659 422 G HN 0.558 nan 8.290 nan 0.000 0.533 423 I N -0.266 120.295 120.570 -0.015 0.000 2.460 423 I HA 0.735 4.896 4.170 -0.015 0.000 0.298 423 I C 0.030 176.135 176.117 -0.020 0.000 0.989 423 I CA -1.134 60.160 61.300 -0.010 0.000 1.173 423 I CB 2.024 40.031 38.000 0.011 0.000 1.338 423 I HN -0.001 nan 8.210 nan 0.000 0.456 424 V N 5.108 125.007 119.914 -0.025 0.000 3.087 424 V HA 0.418 4.529 4.120 -0.015 0.000 0.306 424 V C -1.004 175.066 176.094 -0.041 0.000 1.187 424 V CA -0.390 61.887 62.300 -0.038 0.000 0.999 424 V CB 2.622 34.406 31.823 -0.064 0.000 1.049 424 V HN 0.764 nan 8.190 nan 0.000 0.431 425 E N 2.169 122.339 120.200 -0.050 0.000 2.280 425 E HA 0.422 4.763 4.350 -0.015 0.000 0.264 425 E C -0.921 175.603 176.600 -0.126 0.000 1.064 425 E CA -0.511 55.833 56.400 -0.092 0.000 0.900 425 E CB 0.642 30.266 29.700 -0.126 0.000 1.123 425 E HN 0.847 nan 8.360 nan 0.000 0.418 426 D N -0.029 120.282 120.400 -0.149 0.000 2.358 426 D HA -0.025 4.606 4.640 -0.015 0.000 0.244 426 D C -0.495 175.679 176.300 -0.210 0.000 1.163 426 D CA -0.455 53.460 54.000 -0.142 0.000 0.945 426 D CB 0.118 40.846 40.800 -0.120 0.000 1.152 426 D HN 0.357 nan 8.370 nan 0.000 0.451 427 Y N 0.470 120.644 120.300 -0.210 0.000 2.632 427 Y HA 0.145 4.676 4.550 -0.031 0.000 0.329 427 Y C -0.357 175.402 175.900 -0.235 0.000 1.174 427 Y CA 0.460 58.425 58.100 -0.225 0.000 1.469 427 Y CB 0.343 38.667 38.460 -0.226 0.000 1.242 427 Y HN 0.071 nan 8.280 nan 0.000 0.540 428 K N 8.376 128.006 120.400 -1.283 0.000 2.426 428 K HA 0.427 4.737 4.320 -0.015 0.000 0.251 428 K C -2.907 173.162 176.600 -0.885 0.000 0.941 428 K CA -2.044 53.649 56.287 -0.990 0.000 0.808 428 K CB 1.976 33.923 32.500 -0.923 0.000 1.265 428 K HN 0.414 nan 8.250 nan 0.000 0.432 429 P HA 0.270 nan 4.420 nan 0.000 0.276 429 P C -2.638 174.778 177.300 0.192 0.000 1.244 429 P CA -1.697 61.511 63.100 0.179 0.000 0.801 429 P CB -0.267 31.657 31.700 0.372 0.000 1.006 430 P HA 0.069 nan 4.420 nan 0.000 0.268 430 P C -0.251 176.872 177.300 -0.295 0.000 1.204 430 P CA 0.453 63.267 63.100 -0.476 0.000 0.768 430 P CB -0.356 30.932 31.700 -0.686 0.000 0.842 431 F N -0.004 119.760 119.950 -0.311 0.000 2.953 431 F HA -0.267 4.251 4.527 -0.014 0.000 0.292 431 F C 1.435 177.123 175.800 -0.188 0.000 0.747 431 F CA 0.766 58.595 58.000 -0.285 0.000 1.222 431 F CB -3.177 35.666 39.000 -0.263 0.000 1.457 431 F HN 0.445 nan 8.300 nan 0.000 0.383 432 Y N 0.793 121.089 120.300 -0.007 0.000 2.298 432 Y HA -0.199 4.349 4.550 -0.004 0.000 0.287 432 Y C 1.896 177.815 175.900 0.032 0.000 1.164 432 Y CA 1.615 59.738 58.100 0.038 0.000 1.229 432 Y CB -0.628 37.857 38.460 0.043 0.000 0.977 432 Y HN 0.318 nan 8.280 nan 0.000 0.538 433 D N 0.748 120.530 120.400 -1.030 0.000 2.348 433 D HA -0.063 4.568 4.640 -0.015 0.000 0.211 433 D C 1.406 177.520 176.300 -0.309 0.000 0.998 433 D CA 1.106 54.659 54.000 -0.745 0.000 0.873 433 D CB -0.404 39.832 40.800 -0.940 0.000 0.925 433 D HN 0.515 nan 8.370 nan 0.000 0.524 434 V N -2.389 117.399 119.914 -0.210 0.000 3.398 434 V HA 0.343 4.454 4.120 -0.015 0.000 0.298 434 V C 0.395 176.442 176.094 -0.079 0.000 1.496 434 V CA 0.132 62.361 62.300 -0.118 0.000 1.044 434 V CB 0.135 31.896 31.823 -0.104 0.000 0.880 434 V HN 0.114 nan 8.190 nan 0.000 0.443 435 V N -2.447 117.437 119.914 -0.050 0.000 3.078 435 V HA 0.881 4.992 4.120 -0.015 0.000 0.311 435 V C -2.927 173.175 176.094 0.013 0.000 1.138 435 V CA -1.823 60.460 62.300 -0.027 0.000 1.007 435 V CB 2.035 33.833 31.823 -0.042 0.000 1.045 435 V HN 0.142 nan 8.190 nan 0.000 0.432 436 P HA 0.335 nan 4.420 nan 0.000 0.281 436 P C -0.643 176.698 177.300 0.069 0.000 1.281 436 P CA -0.502 62.625 63.100 0.045 0.000 0.811 436 P CB 0.587 32.308 31.700 0.034 0.000 1.154 437 N N 0.431 119.180 118.700 0.083 0.000 2.345 437 N HA -0.081 4.650 4.740 -0.015 0.000 0.243 437 N C 0.112 175.671 175.510 0.083 0.000 1.246 437 N CA 0.856 53.964 53.050 0.097 0.000 0.863 437 N CB -0.443 38.102 38.487 0.096 0.000 1.096 437 N HN 0.478 nan 8.380 nan 0.000 0.446 438 D N 0.201 120.656 120.400 0.092 0.000 2.735 438 D HA -0.128 4.503 4.640 -0.015 0.000 0.235 438 D C -2.201 174.143 176.300 0.073 0.000 1.175 438 D CA -0.008 54.044 54.000 0.085 0.000 0.683 438 D CB -0.503 40.343 40.800 0.076 0.000 1.008 438 D HN 0.437 nan 8.370 nan 0.000 0.416 439 P HA 0.107 nan 4.420 nan 0.000 0.269 439 P C 0.136 177.468 177.300 0.053 0.000 1.209 439 P CA -0.312 62.814 63.100 0.043 0.000 0.776 439 P CB 0.957 32.667 31.700 0.017 0.000 0.876 440 S N 1.928 117.657 115.700 0.048 0.000 2.624 440 S HA 0.112 4.573 4.470 -0.015 0.000 0.263 440 S C 1.089 175.745 174.600 0.093 0.000 1.287 440 S CA -0.473 57.778 58.200 0.085 0.000 0.990 440 S CB 0.029 63.276 63.200 0.078 0.000 0.950 440 S HN 0.408 nan 8.310 nan 0.000 0.561 441 F N 1.586 121.530 119.950 -0.009 0.000 2.126 441 F HA -0.089 4.429 4.527 -0.015 0.000 0.299 441 F C 2.139 177.912 175.800 -0.044 0.000 1.096 441 F CA 2.228 60.215 58.000 -0.023 0.000 1.255 441 F CB -0.393 38.600 39.000 -0.012 0.000 0.997 441 F HN 0.701 nan 8.300 nan 0.000 0.479 442 E N 0.241 120.538 120.200 0.162 0.000 2.107 442 E HA -0.169 4.172 4.350 -0.015 0.000 0.191 442 E C 1.883 178.447 176.600 -0.060 0.000 0.982 442 E CA 1.323 57.754 56.400 0.052 0.000 0.809 442 E CB -0.489 29.263 29.700 0.085 0.000 0.756 442 E HN 0.384 nan 8.360 nan 0.000 0.459 443 D N -0.018 120.351 120.400 -0.051 0.000 2.116 443 D HA -0.177 4.453 4.640 -0.015 0.000 0.193 443 D C 1.732 177.927 176.300 -0.176 0.000 0.998 443 D CA 1.137 55.083 54.000 -0.089 0.000 0.836 443 D CB -0.094 40.671 40.800 -0.059 0.000 0.951 443 D HN 0.150 nan 8.370 nan 0.000 0.449 444 M N -0.026 119.435 119.600 -0.231 0.000 2.156 444 M HA -0.028 4.443 4.480 -0.015 0.000 0.264 444 M C 2.208 178.269 176.300 -0.398 0.000 1.067 444 M CA 0.809 55.898 55.300 -0.352 0.000 1.131 444 M CB -0.892 31.497 32.600 -0.352 0.000 1.368 444 M HN -0.013 nan 8.290 nan 0.000 0.416 445 R N 0.624 120.879 120.500 -0.409 0.000 2.096 445 R HA -0.234 4.097 4.340 -0.015 0.000 0.240 445 R C 2.236 178.391 176.300 -0.242 0.000 1.139 445 R CA 2.002 57.888 56.100 -0.356 0.000 0.952 445 R CB -0.101 30.014 30.300 -0.308 0.000 0.854 445 R HN 0.057 nan 8.270 nan 0.000 0.436 446 K N 0.127 120.411 120.400 -0.193 0.000 2.009 446 K HA -0.099 4.212 4.320 -0.015 0.000 0.210 446 K C 1.830 178.328 176.600 -0.170 0.000 1.049 446 K CA 1.886 58.085 56.287 -0.147 0.000 0.929 446 K CB -0.568 31.864 32.500 -0.112 0.000 0.714 446 K HN 0.093 nan 8.250 nan 0.000 0.440 447 V N -0.102 119.675 119.914 -0.228 0.000 2.261 447 V HA -0.210 3.901 4.120 -0.015 0.000 0.246 447 V C 2.315 178.247 176.094 -0.270 0.000 1.047 447 V CA 1.892 64.035 62.300 -0.263 0.000 1.015 447 V CB -0.286 31.305 31.823 -0.387 0.000 0.642 447 V HN 0.181 nan 8.190 nan 0.000 0.446 448 V N -1.715 117.990 119.914 -0.348 0.000 2.535 448 V HA -0.164 3.946 4.120 -0.015 0.000 0.246 448 V C 2.236 178.223 176.094 -0.177 0.000 1.045 448 V CA 1.938 64.070 62.300 -0.279 0.000 1.058 448 V CB -0.089 31.516 31.823 -0.363 0.000 0.689 448 V HN 0.627 nan 8.190 nan 0.000 0.461 449 C N -1.625 117.560 119.300 -0.191 0.000 2.487 449 C HA 0.163 4.614 4.460 -0.015 0.000 0.311 449 C C 2.560 177.493 174.990 -0.096 0.000 1.367 449 C CA 0.122 59.055 59.018 -0.142 0.000 1.865 449 C CB 0.218 27.862 27.740 -0.159 0.000 2.277 449 C HN 0.370 nan 8.230 nan 0.000 0.521 450 V N 1.249 121.104 119.914 -0.099 0.000 2.326 450 V HA -0.088 4.023 4.120 -0.015 0.000 0.238 450 V C 1.922 177.981 176.094 -0.059 0.000 1.038 450 V CA 1.997 64.254 62.300 -0.070 0.000 1.032 450 V CB -0.668 31.113 31.823 -0.069 0.000 0.675 450 V HN 0.401 nan 8.190 nan 0.000 0.467 451 D N -0.407 119.951 120.400 -0.071 0.000 2.269 451 D HA -0.087 4.544 4.640 -0.015 0.000 0.208 451 D C 1.001 177.278 176.300 -0.039 0.000 0.963 451 D CA 0.399 54.366 54.000 -0.056 0.000 0.864 451 D CB -0.177 40.583 40.800 -0.067 0.000 0.936 451 D HN 0.542 nan 8.370 nan 0.000 0.505 452 Q N 0.208 119.981 119.800 -0.045 0.000 2.457 452 Q HA -0.220 4.111 4.340 -0.015 0.000 0.283 452 Q C -0.416 175.591 176.000 0.011 0.000 1.234 452 Q CA 0.379 56.177 55.803 -0.008 0.000 0.877 452 Q CB -1.837 26.912 28.738 0.017 0.000 1.250 452 Q HN 0.516 nan 8.270 nan 0.000 0.481 453 Q N 0.451 120.243 119.800 -0.014 0.000 2.373 453 Q HA 0.315 4.646 4.340 -0.015 0.000 0.255 453 Q C 0.176 176.210 176.000 0.056 0.000 0.980 453 Q CA 0.082 55.889 55.803 0.006 0.000 0.882 453 Q CB 0.806 29.543 28.738 -0.002 0.000 1.249 453 Q HN 0.109 nan 8.270 nan 0.000 0.438 454 R N 1.550 121.998 120.500 -0.087 0.000 2.837 454 R HA 0.518 4.849 4.340 -0.015 0.000 0.271 454 R C -2.594 173.301 176.300 -0.675 0.000 0.993 454 R CA -2.470 53.371 56.100 -0.432 0.000 0.931 454 R CB 0.257 30.305 30.300 -0.421 0.000 1.206 454 R HN 0.453 nan 8.270 nan 0.000 0.474 455 P HA 0.082 nan 4.420 nan 0.000 0.266 455 P C -0.597 176.360 177.300 -0.571 0.000 1.195 455 P CA 0.104 62.432 63.100 -1.287 0.000 0.768 455 P CB 0.381 30.665 31.700 -2.360 0.000 0.838 456 N N 1.829 120.371 118.700 -0.263 0.000 2.530 456 N HA 0.190 4.920 4.740 -0.015 0.000 0.273 456 N C -0.364 175.147 175.510 0.001 0.000 1.173 456 N CA -0.538 52.474 53.050 -0.063 0.000 0.967 456 N CB 0.400 38.866 38.487 -0.035 0.000 1.109 456 N HN 0.272 nan 8.380 nan 0.000 0.453 457 I N 3.409 123.914 120.570 -0.108 0.000 2.301 457 I HA 0.259 4.420 4.170 -0.015 0.000 0.292 457 I C -1.949 173.868 176.117 -0.500 0.000 1.046 457 I CA -2.508 58.522 61.300 -0.450 0.000 1.282 457 I CB 0.066 37.922 38.000 -0.240 0.000 1.409 457 I HN 0.281 nan 8.210 nan 0.000 0.484 458 P HA 0.176 nan 4.420 nan 0.000 0.269 458 P C 0.744 177.876 177.300 -0.281 0.000 1.209 458 P CA -0.167 62.641 63.100 -0.487 0.000 0.776 458 P CB 0.671 32.047 31.700 -0.540 0.000 0.876 459 N N 2.336 121.019 118.700 -0.029 0.000 2.091 459 N HA -0.213 4.517 4.740 -0.015 0.000 0.193 459 N C 1.543 177.154 175.510 0.168 0.000 1.021 459 N CA 1.552 54.688 53.050 0.144 0.000 0.862 459 N CB -0.507 38.037 38.487 0.096 0.000 1.018 459 N HN 0.516 nan 8.380 nan 0.000 0.429 460 R N -0.456 120.105 120.500 0.102 0.000 2.189 460 R HA -0.047 4.284 4.340 -0.015 0.000 0.223 460 R C 1.576 178.006 176.300 0.216 0.000 1.092 460 R CA 0.849 57.038 56.100 0.148 0.000 0.989 460 R CB -1.000 29.373 30.300 0.122 0.000 0.876 460 R HN 0.194 nan 8.270 nan 0.000 0.457 461 W N 0.387 121.597 121.300 -0.151 0.000 2.350 461 W HA 0.022 4.669 4.660 -0.023 0.000 0.289 461 W C 1.177 177.531 176.519 -0.276 0.000 1.215 461 W CA 0.273 57.451 57.345 -0.279 0.000 1.236 461 W CB -0.731 28.455 29.460 -0.457 0.000 1.130 461 W HN 0.044 nan 8.180 nan 0.000 0.541 462 F N -0.264 119.817 119.950 0.218 0.000 2.699 462 F HA -0.054 4.465 4.527 -0.014 0.000 0.298 462 F C 2.081 177.929 175.800 0.080 0.000 1.154 462 F CA 0.902 58.976 58.000 0.124 0.000 1.457 462 F CB -0.786 38.266 39.000 0.086 0.000 1.106 462 F HN -0.295 nan 8.300 nan 0.000 0.585 463 S N -1.439 114.380 115.700 0.198 0.000 2.577 463 S HA 0.018 4.479 4.470 -0.015 0.000 0.219 463 S C -0.070 174.570 174.600 0.066 0.000 0.962 463 S CA -0.168 58.103 58.200 0.119 0.000 0.921 463 S CB -0.275 62.982 63.200 0.095 0.000 0.789 463 S HN 0.274 nan 8.310 nan 0.000 0.497 464 D N 0.384 120.812 120.400 0.046 0.000 2.629 464 D HA 0.368 4.999 4.640 -0.015 0.000 0.250 464 D C -2.116 174.173 176.300 -0.019 0.000 1.126 464 D CA -2.163 51.830 54.000 -0.012 0.000 0.852 464 D CB 1.802 42.559 40.800 -0.071 0.000 1.335 464 D HN -0.212 nan 8.370 nan 0.000 0.518 465 P HA -0.113 nan 4.420 nan 0.000 0.215 465 P C 1.108 178.383 177.300 -0.042 0.000 1.153 465 P CA 1.110 64.204 63.100 -0.010 0.000 0.853 465 P CB 0.208 31.902 31.700 -0.010 0.000 0.788 466 T N -0.030 114.477 114.554 -0.078 0.000 2.737 466 T HA -0.069 4.272 4.350 -0.015 0.000 0.265 466 T C 1.787 176.383 174.700 -0.174 0.000 1.038 466 T CA 1.102 63.133 62.100 -0.115 0.000 1.144 466 T CB -0.941 67.849 68.868 -0.131 0.000 0.866 466 T HN 0.054 nan 8.240 nan 0.000 0.434 467 L N 0.727 121.805 121.223 -0.241 0.000 2.201 467 L HA -0.068 4.263 4.340 -0.015 0.000 0.212 467 L C 2.833 179.587 176.870 -0.194 0.000 1.105 467 L CA 0.924 55.530 54.840 -0.390 0.000 0.775 467 L CB -0.837 40.844 42.059 -0.630 0.000 0.913 467 L HN 0.288 nan 8.230 nan 0.000 0.440 468 T N -1.147 113.357 114.554 -0.083 0.000 2.777 468 T HA -0.143 4.198 4.350 -0.015 0.000 0.266 468 T C 2.157 176.871 174.700 0.023 0.000 1.040 468 T CA 1.630 63.738 62.100 0.013 0.000 1.141 468 T CB -0.028 68.910 68.868 0.117 0.000 0.868 468 T HN 0.265 nan 8.240 nan 0.000 0.444 469 S N 1.314 117.005 115.700 -0.015 0.000 2.368 469 S HA 0.061 4.522 4.470 -0.015 0.000 0.225 469 S C 2.030 176.604 174.600 -0.043 0.000 1.030 469 S CA 0.789 58.979 58.200 -0.017 0.000 0.999 469 S CB -0.417 62.766 63.200 -0.028 0.000 0.844 469 S HN 0.358 nan 8.310 nan 0.000 0.459 470 L N 1.037 122.203 121.223 -0.095 0.000 2.083 470 L HA -0.113 4.217 4.340 -0.015 0.000 0.209 470 L C 2.787 179.613 176.870 -0.074 0.000 1.083 470 L CA 1.156 55.924 54.840 -0.121 0.000 0.752 470 L CB -0.719 41.202 42.059 -0.231 0.000 0.899 470 L HN 0.328 nan 8.230 nan 0.000 0.433 471 A N 0.116 122.941 122.820 0.009 0.000 1.933 471 A HA -0.247 4.064 4.320 -0.015 0.000 0.218 471 A C 2.399 179.982 177.584 -0.003 0.000 1.175 471 A CA 1.840 53.937 52.037 0.100 0.000 0.628 471 A CB -0.413 18.688 19.000 0.168 0.000 0.814 471 A HN 0.320 nan 8.150 nan 0.000 0.444 472 K N -0.858 119.551 120.400 0.015 0.000 2.057 472 K HA -0.142 4.169 4.320 -0.015 0.000 0.207 472 K C 1.860 178.407 176.600 -0.089 0.000 1.049 472 K CA 1.506 57.792 56.287 -0.003 0.000 0.931 472 K CB -0.250 32.271 32.500 0.036 0.000 0.714 472 K HN 0.335 nan 8.250 nan 0.000 0.440 473 L N 1.187 122.347 121.223 -0.105 0.000 2.056 473 L HA -0.081 4.249 4.340 -0.015 0.000 0.207 473 L C 2.129 178.825 176.870 -0.290 0.000 1.078 473 L CA 1.532 56.292 54.840 -0.133 0.000 0.749 473 L CB -0.298 41.720 42.059 -0.069 0.000 0.901 473 L HN 0.253 nan 8.230 nan 0.000 0.433 474 M N -0.701 118.639 119.600 -0.434 0.000 2.080 474 M HA -0.278 4.193 4.480 -0.015 0.000 0.260 474 M C 2.290 177.841 176.300 -1.248 0.000 1.068 474 M CA 2.024 56.719 55.300 -1.007 0.000 1.109 474 M CB -0.578 31.320 32.600 -1.170 0.000 1.342 474 M HN 0.182 nan 8.290 nan 0.000 0.405 475 K N 0.964 120.958 120.400 -0.677 0.000 2.103 475 K HA -0.202 4.109 4.320 -0.015 0.000 0.207 475 K C 1.383 177.590 176.600 -0.655 0.000 1.048 475 K CA 1.669 57.699 56.287 -0.428 0.000 0.930 475 K CB -0.053 32.350 32.500 -0.160 0.000 0.716 475 K HN 0.439 nan 8.250 nan 0.000 0.444 476 E N -0.429 119.446 120.200 -0.542 0.000 2.427 476 E HA -0.090 4.251 4.350 -0.015 0.000 0.196 476 E C 1.595 177.992 176.600 -0.338 0.000 1.028 476 E CA 0.510 56.604 56.400 -0.509 0.000 0.864 476 E CB 0.104 29.742 29.700 -0.104 0.000 0.813 476 E HN 0.368 nan 8.360 nan 0.000 0.514 477 C N -0.204 118.871 119.300 -0.375 0.000 2.673 477 C HA 0.056 4.507 4.460 -0.015 0.000 0.264 477 C C 1.072 176.104 174.990 0.069 0.000 1.304 477 C CA -0.454 58.470 59.018 -0.157 0.000 1.727 477 C CB -0.652 26.961 27.740 -0.211 0.000 1.932 477 C HN 0.575 nan 8.230 nan 0.000 0.563 478 W N -0.928 120.273 121.300 -0.164 0.000 3.008 478 W HA 0.377 5.026 4.660 -0.018 0.000 0.355 478 W C 0.130 176.775 176.519 0.209 0.000 1.095 478 W CA -1.331 55.985 57.345 -0.048 0.000 1.738 478 W CB -1.200 28.094 29.460 -0.278 0.000 1.091 478 W HN 0.232 nan 8.180 nan 0.000 0.574 479 Y N 1.905 122.444 120.300 0.398 0.000 2.811 479 Y HA -0.177 4.365 4.550 -0.014 0.000 0.334 479 Y C 2.211 178.282 175.900 0.285 0.000 1.247 479 Y CA 0.660 58.930 58.100 0.283 0.000 1.526 479 Y CB 0.189 38.758 38.460 0.182 0.000 1.284 479 Y HN 0.123 nan 8.280 nan 0.000 0.586 480 Q N 2.122 122.150 119.800 0.379 0.000 2.077 480 Q HA -0.297 4.034 4.340 -0.015 0.000 0.206 480 Q C 0.523 176.607 176.000 0.139 0.000 0.989 480 Q CA 1.478 57.400 55.803 0.198 0.000 0.853 480 Q CB -0.079 28.735 28.738 0.127 0.000 0.907 480 Q HN 0.666 nan 8.270 nan 0.000 0.418 481 N N 1.193 119.979 118.700 0.144 0.000 2.406 481 N HA 0.031 4.762 4.740 -0.015 0.000 0.265 481 N C -2.124 173.455 175.510 0.116 0.000 1.203 481 N CA -1.511 51.584 53.050 0.076 0.000 0.945 481 N CB 1.267 39.760 38.487 0.009 0.000 1.165 481 N HN 0.105 nan 8.380 nan 0.000 0.485 482 P HA -0.080 nan 4.420 nan 0.000 0.218 482 P C 0.952 178.300 177.300 0.081 0.000 1.148 482 P CA 1.071 64.226 63.100 0.090 0.000 0.822 482 P CB 0.257 31.966 31.700 0.015 0.000 0.784 483 S N -0.562 115.160 115.700 0.038 0.000 2.442 483 S HA -0.081 4.380 4.470 -0.015 0.000 0.236 483 S C 1.943 176.564 174.600 0.034 0.000 1.007 483 S CA 1.216 59.429 58.200 0.021 0.000 0.965 483 S CB -0.783 62.414 63.200 -0.005 0.000 0.773 483 S HN 0.199 nan 8.310 nan 0.000 0.504 484 A N 1.241 124.088 122.820 0.045 0.000 2.072 484 A HA 0.146 4.457 4.320 -0.015 0.000 0.216 484 A C 1.057 178.780 177.584 0.232 0.000 1.156 484 A CA 0.023 52.058 52.037 -0.004 0.000 0.701 484 A CB -0.037 18.769 19.000 -0.323 0.000 0.816 484 A HN 0.359 nan 8.150 nan 0.000 0.458 485 R N -0.019 120.673 120.500 0.319 0.000 2.643 485 R HA 0.347 4.678 4.340 -0.015 0.000 0.270 485 R C -0.438 175.978 176.300 0.193 0.000 1.061 485 R CA -0.308 55.987 56.100 0.325 0.000 1.107 485 R CB 0.281 30.743 30.300 0.271 0.000 0.999 485 R HN 0.341 nan 8.270 nan 0.000 0.460 486 L N 1.434 122.748 121.223 0.152 0.000 2.482 486 L HA 0.041 4.372 4.340 -0.015 0.000 0.273 486 L C 1.210 178.116 176.870 0.060 0.000 1.228 486 L CA 0.029 54.919 54.840 0.084 0.000 0.827 486 L CB 0.120 42.204 42.059 0.042 0.000 1.099 486 L HN 0.753 nan 8.230 nan 0.000 0.494 487 T N -1.270 113.308 114.554 0.040 0.000 2.849 487 T HA 0.374 4.715 4.350 -0.015 0.000 0.284 487 T C 1.097 175.785 174.700 -0.020 0.000 1.004 487 T CA -0.265 61.859 62.100 0.039 0.000 1.021 487 T CB 1.565 70.461 68.868 0.046 0.000 1.013 487 T HN 0.647 nan 8.240 nan 0.000 0.527 488 A N 1.071 123.877 122.820 -0.023 0.000 1.908 488 A HA -0.030 4.281 4.320 -0.015 0.000 0.218 488 A C 2.148 179.645 177.584 -0.146 0.000 1.181 488 A CA 1.544 53.470 52.037 -0.185 0.000 0.627 488 A CB -1.046 17.771 19.000 -0.305 0.000 0.818 488 A HN 0.778 nan 8.150 nan 0.000 0.445 489 L N -0.498 120.692 121.223 -0.056 0.000 2.046 489 L HA -0.106 4.225 4.340 -0.015 0.000 0.208 489 L C 2.408 179.255 176.870 -0.038 0.000 1.077 489 L CA 2.308 57.126 54.840 -0.037 0.000 0.747 489 L CB -0.677 41.384 42.059 0.003 0.000 0.896 489 L HN 0.410 nan 8.230 nan 0.000 0.432 490 R N -0.000 120.483 120.500 -0.028 0.000 2.096 490 R HA -0.102 4.229 4.340 -0.015 0.000 0.235 490 R C 2.126 178.401 176.300 -0.042 0.000 1.127 490 R CA 1.796 57.884 56.100 -0.020 0.000 0.968 490 R CB -0.810 29.491 30.300 0.000 0.000 0.861 490 R HN 0.495 nan 8.270 nan 0.000 0.440 491 I N 0.491 121.009 120.570 -0.086 0.000 2.179 491 I HA -0.287 3.874 4.170 -0.015 0.000 0.242 491 I C 2.478 178.536 176.117 -0.098 0.000 1.088 491 I CA 1.670 62.900 61.300 -0.117 0.000 1.357 491 I CB -0.376 37.458 38.000 -0.277 0.000 1.051 491 I HN 0.237 nan 8.210 nan 0.000 0.409 492 K N 1.521 121.850 120.400 -0.117 0.000 2.032 492 K HA -0.230 4.081 4.320 -0.015 0.000 0.209 492 K C 2.129 178.708 176.600 -0.034 0.000 1.048 492 K CA 1.661 57.904 56.287 -0.073 0.000 0.927 492 K CB -0.004 32.453 32.500 -0.071 0.000 0.712 492 K HN 0.194 nan 8.250 nan 0.000 0.441 493 K N -0.325 120.059 120.400 -0.028 0.000 2.097 493 K HA -0.087 4.224 4.320 -0.015 0.000 0.206 493 K C 2.103 178.697 176.600 -0.010 0.000 1.049 493 K CA 1.844 58.124 56.287 -0.012 0.000 0.933 493 K CB -0.086 32.411 32.500 -0.005 0.000 0.717 493 K HN 0.229 nan 8.250 nan 0.000 0.442 494 T N 1.940 116.487 114.554 -0.013 0.000 2.737 494 T HA -0.076 4.265 4.350 -0.015 0.000 0.265 494 T C 1.863 176.558 174.700 -0.008 0.000 1.038 494 T CA 0.939 63.034 62.100 -0.008 0.000 1.144 494 T CB -0.157 68.707 68.868 -0.007 0.000 0.866 494 T HN 0.101 nan 8.240 nan 0.000 0.434 495 L N 0.778 121.997 121.223 -0.007 0.000 2.083 495 L HA -0.121 4.210 4.340 -0.015 0.000 0.209 495 L C 2.884 179.750 176.870 -0.008 0.000 1.083 495 L CA 1.154 55.992 54.840 -0.003 0.000 0.752 495 L CB -0.980 41.087 42.059 0.014 0.000 0.899 495 L HN 0.296 nan 8.230 nan 0.000 0.433 496 T N -0.633 113.916 114.554 -0.008 0.000 2.788 496 T HA -0.176 4.165 4.350 -0.015 0.000 0.268 496 T C 1.904 176.600 174.700 -0.008 0.000 1.044 496 T CA 1.166 63.262 62.100 -0.007 0.000 1.139 496 T CB -0.042 68.823 68.868 -0.005 0.000 0.867 496 T HN 0.285 nan 8.240 nan 0.000 0.454 497 K N 0.535 120.931 120.400 -0.007 0.000 2.097 497 K HA 0.094 4.405 4.320 -0.015 0.000 0.205 497 K C 2.122 178.716 176.600 -0.010 0.000 1.050 497 K CA 0.948 57.231 56.287 -0.006 0.000 0.938 497 K CB -0.218 32.281 32.500 -0.003 0.000 0.718 497 K HN 0.330 nan 8.250 nan 0.000 0.442 498 I N 0.809 121.371 120.570 -0.014 0.000 2.394 498 I HA -0.179 3.982 4.170 -0.015 0.000 0.251 498 I C 1.253 177.355 176.117 -0.025 0.000 1.136 498 I CA 0.542 61.829 61.300 -0.021 0.000 1.425 498 I CB -0.137 37.846 38.000 -0.029 0.000 1.079 498 I HN 0.194 nan 8.210 nan 0.000 0.425 499 D N 0.000 120.387 120.400 -0.022 0.000 6.856 499 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 499 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 499 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 499 D HN 0.000 nan 8.370 nan 0.000 0.683