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 2raj_1_A DATA FIRST_RESID 214 DATA SEQUENCE PGTEQYLLAK QLAKPKEKIP IIVGDYGPMW VYPTSTFDCV VADPRKGSKM DATA SEQUENCE YGLKSYIEYQ LTPTNTNRSV NHRYKHFDWL YERLLVKFGS AIPIPSLPDK DATA SEQUENCE QVTGRFEEEF IKMRMERLQA WMTRMCRHPV ISESEVFQQF LNFRDEKEWK DATA SEQUENCE TGKRKAERDE LAGVMIFSTM EPEAPDLDLV EIEQKCEAVG KFTKAMDDGV DATA SEQUENCE KELLTVGQEH WKRCTGPLPK EYQKIGKALQ SLATVFSSSG YQGETDLNDA DATA SEQUENCE ITEAGKTYEE IASLVAEQPK KDLHFLMECN HEYKGFLGCF PDIIGTHKGA DATA SEQUENCE IEKVKESDKL VATSKITLQD KQNMVKRVSI MSYALQAEMN HFHSNRIYDY DATA SEQUENCE NSVIRLYLEQ QVQFYETIAE KLRQALSRFP VM 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 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P C 0.000 177.312 177.300 0.020 0.000 1.155 214 P CA 0.000 63.109 63.100 0.014 0.000 0.800 214 P CB 0.000 31.711 31.700 0.018 0.000 0.726 215 G N -0.140 108.673 108.800 0.022 0.000 2.534 215 G HA2 -0.087 3.882 3.960 0.015 0.000 0.217 215 G HA3 -0.087 3.882 3.960 0.015 0.000 0.217 215 G C 0.884 175.820 174.900 0.060 0.000 1.128 215 G CA 1.475 46.594 45.100 0.031 0.000 0.784 215 G HN 0.636 nan 8.290 nan 0.000 0.542 216 T N 1.356 115.946 114.554 0.060 0.000 2.803 216 T HA -0.124 4.235 4.350 0.015 0.000 0.269 216 T C 2.149 176.903 174.700 0.090 0.000 1.052 216 T CA 1.610 63.763 62.100 0.089 0.000 1.136 216 T CB -0.146 68.756 68.868 0.057 0.000 0.864 216 T HN 0.604 nan 8.240 nan 0.000 0.467 217 E N 1.163 121.392 120.200 0.048 0.000 2.072 217 E HA -0.188 4.170 4.350 0.015 0.000 0.191 217 E C 2.328 178.941 176.600 0.021 0.000 0.985 217 E CA 0.850 57.263 56.400 0.022 0.000 0.801 217 E CB -0.233 29.474 29.700 0.010 0.000 0.750 217 E HN 0.545 nan 8.360 nan 0.000 0.452 218 Q N 0.530 120.356 119.800 0.044 0.000 2.014 218 Q HA -0.285 4.064 4.340 0.015 0.000 0.207 218 Q C 2.175 178.214 176.000 0.065 0.000 0.993 218 Q CA 1.894 57.724 55.803 0.046 0.000 0.850 218 Q CB -0.330 28.442 28.738 0.056 0.000 0.916 218 Q HN 0.356 nan 8.270 nan 0.000 0.417 219 Y N 0.785 121.093 120.300 0.012 0.000 2.114 219 Y HA -0.248 4.311 4.550 0.015 0.000 0.282 219 Y C 1.773 177.683 175.900 0.015 0.000 1.165 219 Y CA 1.940 60.055 58.100 0.025 0.000 1.148 219 Y CB -0.395 38.098 38.460 0.055 0.000 0.972 219 Y HN 0.168 nan 8.280 nan 0.000 0.504 220 L N -0.778 120.272 121.223 -0.289 0.000 2.109 220 L HA -0.162 4.186 4.340 0.015 0.000 0.207 220 L C 2.065 178.797 176.870 -0.230 0.000 1.086 220 L CA 1.077 55.710 54.840 -0.345 0.000 0.760 220 L CB -0.356 41.616 42.059 -0.145 0.000 0.910 220 L HN 0.240 nan 8.230 nan 0.000 0.437 221 L N -0.618 120.526 121.223 -0.132 0.000 2.616 221 L HA 0.287 4.636 4.340 0.015 0.000 0.229 221 L C 1.218 178.046 176.870 -0.071 0.000 1.110 221 L CA -0.594 54.194 54.840 -0.088 0.000 0.884 221 L CB -0.035 41.993 42.059 -0.051 0.000 1.115 221 L HN 0.068 nan 8.230 nan 0.000 0.481 222 A N 0.679 123.456 122.820 -0.072 0.000 2.616 222 A HA -0.130 4.199 4.320 0.015 0.000 0.234 222 A C 1.368 178.932 177.584 -0.033 0.000 1.024 222 A CA 0.419 52.435 52.037 -0.035 0.000 0.758 222 A CB 0.137 19.131 19.000 -0.011 0.000 0.939 222 A HN 0.373 nan 8.150 nan 0.000 0.510 223 K N 1.085 121.475 120.400 -0.017 0.000 2.127 223 K HA -0.227 4.102 4.320 0.015 0.000 0.208 223 K C 0.821 177.413 176.600 -0.013 0.000 1.047 223 K CA 1.489 57.768 56.287 -0.014 0.000 0.927 223 K CB -0.253 32.243 32.500 -0.006 0.000 0.716 223 K HN 0.873 nan 8.250 nan 0.000 0.450 224 Q N 0.049 119.845 119.800 -0.007 0.000 3.156 224 Q HA -0.198 4.151 4.340 0.015 0.000 0.061 224 Q C -0.158 175.844 176.000 0.002 0.000 1.668 224 Q CA 0.789 56.593 55.803 0.002 0.000 0.279 224 Q CB 0.023 28.758 28.738 -0.004 0.000 0.613 224 Q HN 0.355 nan 8.270 nan 0.000 0.332 225 L N 3.093 124.322 121.223 0.011 0.000 4.114 225 L HA 0.453 4.801 4.340 0.015 0.000 0.398 225 L C -0.276 176.604 176.870 0.017 0.000 1.159 225 L CA 0.872 55.719 54.840 0.011 0.000 1.399 225 L CB 0.156 42.219 42.059 0.007 0.000 1.605 225 L HN 0.629 nan 8.230 nan 0.000 0.629 226 A N 1.708 124.542 122.820 0.022 0.000 2.526 226 A HA 0.170 4.498 4.320 0.015 0.000 0.287 226 A C 0.248 177.851 177.584 0.032 0.000 1.232 226 A CA 0.269 52.321 52.037 0.026 0.000 0.900 226 A CB -0.707 18.313 19.000 0.033 0.000 1.077 226 A HN 0.338 nan 8.150 nan 0.000 0.535 227 K N 4.154 124.569 120.400 0.025 0.000 2.339 227 K HA 0.307 4.636 4.320 0.015 0.000 0.286 227 K C -2.037 174.578 176.600 0.025 0.000 1.050 227 K CA -1.095 55.208 56.287 0.026 0.000 0.956 227 K CB 0.607 33.120 32.500 0.021 0.000 0.990 227 K HN 0.606 nan 8.250 nan 0.000 0.475 228 P HA 0.146 nan 4.420 nan 0.000 0.277 228 P C -0.419 176.893 177.300 0.020 0.000 1.240 228 P CA -0.463 62.652 63.100 0.025 0.000 0.798 228 P CB 1.465 33.185 31.700 0.033 0.000 0.979 229 K N 0.393 120.802 120.400 0.014 0.000 2.019 229 K HA -0.019 4.309 4.320 0.015 0.000 0.209 229 K C 0.201 176.813 176.600 0.020 0.000 1.032 229 K CA 0.944 57.240 56.287 0.015 0.000 0.947 229 K CB -0.231 32.275 32.500 0.009 0.000 0.757 229 K HN 0.566 nan 8.250 nan 0.000 0.444 230 E N 2.492 122.702 120.200 0.017 0.000 2.070 230 E HA 0.104 4.463 4.350 0.015 0.000 0.282 230 E C -0.795 175.821 176.600 0.027 0.000 1.104 230 E CA -0.187 56.228 56.400 0.025 0.000 0.876 230 E CB 0.894 30.612 29.700 0.029 0.000 1.055 230 E HN 0.019 nan 8.360 nan 0.000 0.401 231 K N 3.903 124.322 120.400 0.031 0.000 2.172 231 K HA 0.364 4.692 4.320 0.015 0.000 0.276 231 K C -0.769 175.855 176.600 0.040 0.000 1.013 231 K CA -0.607 55.704 56.287 0.040 0.000 0.913 231 K CB 0.659 33.182 32.500 0.040 0.000 1.055 231 K HN 0.615 nan 8.250 nan 0.000 0.461 232 I N 7.405 128.010 120.570 0.058 0.000 2.382 232 I HA 0.278 4.457 4.170 0.015 0.000 0.285 232 I C -2.069 174.124 176.117 0.126 0.000 1.007 232 I CA -2.372 58.966 61.300 0.064 0.000 1.142 232 I CB 1.754 39.782 38.000 0.047 0.000 1.289 232 I HN 0.520 nan 8.210 nan 0.000 0.453 233 P HA 0.437 nan 4.420 nan 0.000 0.282 233 P C -0.837 176.577 177.300 0.190 0.000 1.249 233 P CA -0.249 62.923 63.100 0.119 0.000 0.806 233 P CB 1.881 33.627 31.700 0.076 0.000 0.984 234 I N 3.350 123.987 120.570 0.112 0.000 2.533 234 I HA 0.468 4.647 4.170 0.015 0.000 0.290 234 I C 0.349 176.448 176.117 -0.029 0.000 1.056 234 I CA -1.030 60.307 61.300 0.062 0.000 1.057 234 I CB 2.029 40.026 38.000 -0.005 0.000 1.240 234 I HN 0.311 nan 8.210 nan 0.000 0.423 235 I N 2.998 123.564 120.570 -0.007 0.000 3.042 235 I HA 0.621 4.800 4.170 0.015 0.000 0.310 235 I C -1.067 175.052 176.117 0.003 0.000 1.117 235 I CA -1.052 60.239 61.300 -0.016 0.000 1.003 235 I CB 2.369 40.382 38.000 0.022 0.000 1.228 235 I HN 0.118 nan 8.210 nan 0.000 0.443 236 V N 3.913 123.832 119.914 0.008 0.000 2.304 236 V HA 0.439 4.568 4.120 0.015 0.000 0.262 236 V C 1.055 177.171 176.094 0.036 0.000 1.061 236 V CA 0.035 62.362 62.300 0.045 0.000 0.872 236 V CB -0.028 31.831 31.823 0.061 0.000 1.077 236 V HN 0.993 nan 8.190 nan 0.000 0.480 237 G N 2.504 111.329 108.800 0.041 0.000 2.514 237 G HA2 0.046 4.014 3.960 0.015 0.000 0.245 237 G HA3 0.046 4.014 3.960 0.015 0.000 0.245 237 G C 0.687 175.579 174.900 -0.013 0.000 1.488 237 G CA -0.046 45.057 45.100 0.004 0.000 1.063 237 G HN 0.556 nan 8.290 nan 0.000 0.557 238 D N -1.031 119.313 120.400 -0.094 0.000 2.183 238 D HA -0.023 4.626 4.640 0.015 0.000 0.203 238 D C 0.406 176.712 176.300 0.009 0.000 0.969 238 D CA 1.011 54.953 54.000 -0.096 0.000 0.842 238 D CB 0.065 40.747 40.800 -0.196 0.000 0.957 238 D HN 0.509 nan 8.370 nan 0.000 0.484 239 Y N -1.465 118.832 120.300 -0.005 0.000 2.584 239 Y HA 0.540 5.099 4.550 0.015 0.000 0.358 239 Y C 0.253 176.150 175.900 -0.005 0.000 1.028 239 Y CA -0.955 57.139 58.100 -0.010 0.000 1.148 239 Y CB 0.557 39.003 38.460 -0.023 0.000 1.126 239 Y HN -0.044 nan 8.280 nan 0.000 0.658 240 G N 2.283 111.200 108.800 0.195 0.000 2.662 240 G HA2 -0.143 3.826 3.960 0.015 0.000 0.686 240 G HA3 -0.143 3.826 3.960 0.015 0.000 0.686 240 G C -3.239 171.734 174.900 0.121 0.000 1.271 240 G CA -1.253 43.923 45.100 0.128 0.000 0.816 240 G HN 0.377 nan 8.290 nan 0.000 0.608 241 P HA 0.390 nan 4.420 nan 0.000 0.268 241 P C 0.161 177.461 177.300 -0.001 0.000 1.204 241 P CA 0.371 63.527 63.100 0.094 0.000 0.768 241 P CB 0.641 32.478 31.700 0.230 0.000 0.842 242 M N 0.843 120.431 119.600 -0.021 0.000 2.667 242 M HA 0.571 5.060 4.480 0.015 0.000 0.286 242 M C -0.743 175.521 176.300 -0.060 0.000 1.270 242 M CA -1.048 54.223 55.300 -0.047 0.000 0.826 242 M CB 1.781 34.474 32.600 0.156 0.000 1.743 242 M HN 0.099 nan 8.290 nan 0.000 0.460 243 W N 0.154 121.511 121.300 0.095 0.000 2.030 243 W HA 0.544 5.213 4.660 0.014 0.000 0.360 243 W C -0.449 176.015 176.519 -0.092 0.000 1.370 243 W CA -0.941 56.337 57.345 -0.112 0.000 1.433 243 W CB 0.635 29.835 29.460 -0.433 0.000 1.204 243 W HN 0.280 nan 8.180 nan 0.000 0.649 244 V N 2.188 122.186 119.914 0.140 0.000 2.333 244 V HA 0.127 4.255 4.120 0.015 0.000 0.274 244 V C -0.827 175.245 176.094 -0.037 0.000 1.028 244 V CA -0.950 61.411 62.300 0.101 0.000 0.851 244 V CB -0.437 31.437 31.823 0.085 0.000 1.000 244 V HN 0.241 nan 8.190 nan 0.000 0.456 245 Y N 6.591 126.923 120.300 0.054 0.000 2.336 245 Y HA 0.405 4.964 4.550 0.014 0.000 0.335 245 Y C -1.143 174.763 175.900 0.011 0.000 1.046 245 Y CA -2.576 55.532 58.100 0.014 0.000 1.198 245 Y CB 0.354 38.822 38.460 0.013 0.000 1.182 245 Y HN 0.496 nan 8.280 nan 0.000 0.502 246 P HA 0.001 nan 4.420 nan 0.000 0.268 246 P C 0.689 178.051 177.300 0.104 0.000 1.205 246 P CA -0.032 63.123 63.100 0.092 0.000 0.771 246 P CB 1.307 33.056 31.700 0.081 0.000 0.858 247 T N -0.716 113.889 114.554 0.085 0.000 2.720 247 T HA -0.100 4.259 4.350 0.015 0.000 0.268 247 T C 1.097 175.840 174.700 0.072 0.000 1.037 247 T CA 0.967 63.109 62.100 0.069 0.000 1.144 247 T CB -0.537 68.365 68.868 0.056 0.000 0.864 247 T HN 0.438 nan 8.240 nan 0.000 0.444 248 S N 2.356 118.110 115.700 0.091 0.000 2.422 248 S HA 0.474 4.952 4.470 0.015 0.000 0.298 248 S C -0.121 174.562 174.600 0.138 0.000 1.118 248 S CA -0.889 57.377 58.200 0.109 0.000 1.083 248 S CB 0.308 63.581 63.200 0.121 0.000 0.971 248 S HN 0.655 nan 8.310 nan 0.000 0.478 249 T N 3.855 118.469 114.554 0.100 0.000 2.749 249 T HA 0.634 4.992 4.350 0.015 0.000 0.287 249 T C -0.258 174.500 174.700 0.097 0.000 0.970 249 T CA -0.774 61.352 62.100 0.044 0.000 0.980 249 T CB 0.233 69.098 68.868 -0.005 0.000 0.924 249 T HN 0.493 nan 8.240 nan 0.000 0.456 250 F N 0.467 120.460 119.950 0.071 0.000 2.509 250 F HA 0.921 5.456 4.527 0.015 0.000 0.334 250 F C -0.414 175.445 175.800 0.098 0.000 1.060 250 F CA -1.339 56.711 58.000 0.083 0.000 0.997 250 F CB 1.187 40.244 39.000 0.095 0.000 1.271 250 F HN 0.484 nan 8.300 nan 0.000 0.488 251 D N -0.469 120.131 120.400 0.334 0.000 2.566 251 D HA 0.416 5.065 4.640 0.015 0.000 0.254 251 D C -1.760 174.767 176.300 0.379 0.000 1.090 251 D CA -0.382 53.756 54.000 0.230 0.000 1.034 251 D CB 2.431 43.315 40.800 0.139 0.000 1.434 251 D HN 0.946 nan 8.370 nan 0.000 0.509 252 C N 1.817 121.304 119.300 0.311 0.000 2.441 252 C HA 0.677 5.145 4.460 0.015 0.000 0.318 252 C C -0.804 174.324 174.990 0.230 0.000 1.222 252 C CA -0.365 58.838 59.018 0.308 0.000 1.474 252 C CB 0.279 28.249 27.740 0.384 0.000 2.125 252 C HN 0.317 nan 8.230 nan 0.000 0.479 253 V N 6.743 126.775 119.914 0.195 0.000 2.461 253 V HA 0.361 4.490 4.120 0.015 0.000 0.275 253 V C 0.066 176.263 176.094 0.172 0.000 1.047 253 V CA -0.150 62.246 62.300 0.160 0.000 0.955 253 V CB 1.438 33.339 31.823 0.130 0.000 0.988 253 V HN 0.710 nan 8.190 nan 0.000 0.471 254 V N 5.274 125.277 119.914 0.149 0.000 2.328 254 V HA 0.899 5.028 4.120 0.015 0.000 0.278 254 V C 0.334 176.515 176.094 0.145 0.000 1.021 254 V CA 0.270 62.656 62.300 0.144 0.000 0.838 254 V CB 0.733 32.573 31.823 0.030 0.000 0.999 254 V HN 1.125 nan 8.190 nan 0.000 0.447 255 A N 3.243 126.183 122.820 0.200 0.000 2.573 255 A HA 0.670 4.999 4.320 0.015 0.000 0.310 255 A C -0.800 176.899 177.584 0.191 0.000 1.142 255 A CA -0.485 51.667 52.037 0.191 0.000 0.620 255 A CB 0.653 19.730 19.000 0.127 0.000 1.382 255 A HN 0.606 nan 8.150 nan 0.000 0.545 256 D N 0.220 120.696 120.400 0.127 0.000 2.737 256 D HA -0.098 4.551 4.640 0.015 0.000 0.238 256 D C -2.239 174.083 176.300 0.037 0.000 1.157 256 D CA 1.342 55.384 54.000 0.070 0.000 0.694 256 D CB -1.416 39.414 40.800 0.050 0.000 1.021 256 D HN 0.435 nan 8.370 nan 0.000 0.420 257 P HA 0.214 nan 4.420 nan 0.000 0.271 257 P C -0.012 177.206 177.300 -0.136 0.000 1.216 257 P CA 0.205 63.211 63.100 -0.157 0.000 0.771 257 P CB 0.791 32.377 31.700 -0.191 0.000 0.864 258 R N 0.503 120.898 120.500 -0.174 0.000 2.663 258 R HA 0.563 4.912 4.340 0.015 0.000 0.267 258 R C -0.977 175.214 176.300 -0.181 0.000 1.038 258 R CA -1.196 54.815 56.100 -0.148 0.000 0.886 258 R CB 0.102 30.336 30.300 -0.110 0.000 1.249 258 R HN -0.045 nan 8.270 nan 0.000 0.463 259 K N 0.524 120.812 120.400 -0.187 0.000 2.440 259 K HA 0.527 4.856 4.320 0.015 0.000 0.270 259 K C 0.339 176.755 176.600 -0.306 0.000 0.980 259 K CA 1.004 57.155 56.287 -0.227 0.000 0.953 259 K CB 0.646 33.028 32.500 -0.197 0.000 0.925 259 K HN 0.843 nan 8.250 nan 0.000 0.497 260 G N -0.267 108.193 108.800 -0.566 0.000 2.605 260 G HA2 0.648 4.616 3.960 0.015 0.000 0.296 260 G HA3 0.648 4.616 3.960 0.015 0.000 0.296 260 G C -1.067 173.492 174.900 -0.569 0.000 1.304 260 G CA -0.516 44.191 45.100 -0.655 0.000 0.941 260 G HN 0.467 nan 8.290 nan 0.000 0.475 261 S N -1.009 114.617 115.700 -0.123 0.000 2.720 261 S HA 0.766 5.245 4.470 0.015 0.000 0.287 261 S C -0.457 174.314 174.600 0.284 0.000 1.168 261 S CA -0.771 57.547 58.200 0.198 0.000 0.832 261 S CB 2.224 65.482 63.200 0.098 0.000 1.166 261 S HN 0.724 nan 8.310 nan 0.000 0.493 262 K N 0.906 121.414 120.400 0.180 0.000 3.460 262 K HA 0.161 4.490 4.320 0.015 0.000 0.151 262 K C -0.683 175.787 176.600 -0.217 0.000 1.214 262 K CA 0.065 56.334 56.287 -0.031 0.000 0.746 262 K CB -0.455 32.016 32.500 -0.049 0.000 0.933 262 K HN 0.762 nan 8.250 nan 0.000 0.424 263 M N 0.540 120.088 119.600 -0.086 0.000 2.808 263 M HA -0.272 4.216 4.480 0.015 0.000 0.212 263 M C -0.924 175.329 176.300 -0.077 0.000 0.518 263 M CA 0.596 55.848 55.300 -0.080 0.000 0.702 263 M CB -1.503 31.034 32.600 -0.105 0.000 2.583 263 M HN 0.382 nan 8.290 nan 0.000 0.608 264 Y N -0.552 119.793 120.300 0.075 0.000 2.226 264 Y HA 0.427 4.986 4.550 0.015 0.000 0.275 264 Y C 1.928 177.864 175.900 0.060 0.000 1.087 264 Y CA 2.041 60.188 58.100 0.080 0.000 1.086 264 Y CB -0.256 38.281 38.460 0.128 0.000 1.026 264 Y HN 0.505 nan 8.280 nan 0.000 0.484 265 G N -1.204 107.755 108.800 0.266 0.000 2.011 265 G HA2 -0.083 3.886 3.960 0.015 0.000 0.054 265 G HA3 -0.083 3.886 3.960 0.015 0.000 0.054 265 G C -1.034 173.938 174.900 0.120 0.000 0.853 265 G CA -0.056 45.132 45.100 0.146 0.000 1.135 265 G HN 0.117 nan 8.290 nan 0.000 0.372 266 L N 1.039 122.321 121.223 0.098 0.000 3.202 266 L HA 0.586 4.935 4.340 0.015 0.000 0.278 266 L C 1.172 178.104 176.870 0.103 0.000 1.268 266 L CA 0.312 55.204 54.840 0.087 0.000 1.034 266 L CB 0.389 42.488 42.059 0.065 0.000 1.407 266 L HN 0.460 nan 8.230 nan 0.000 0.581 267 K N -0.220 120.221 120.400 0.068 0.000 2.708 267 K HA 0.209 4.538 4.320 0.015 0.000 0.219 267 K C 0.498 177.107 176.600 0.014 0.000 1.068 267 K CA -0.078 56.212 56.287 0.006 0.000 1.212 267 K CB 0.048 32.503 32.500 -0.074 0.000 0.978 267 K HN 0.252 nan 8.250 nan 0.000 0.475 268 S N 1.121 116.898 115.700 0.130 0.000 2.593 268 S HA -0.161 4.317 4.470 0.015 0.000 0.303 268 S C -0.510 174.213 174.600 0.204 0.000 1.267 268 S CA 0.028 58.305 58.200 0.128 0.000 1.047 268 S CB 0.021 63.300 63.200 0.131 0.000 0.777 268 S HN 0.387 nan 8.310 nan 0.000 0.498 269 Y N 3.367 123.707 120.300 0.067 0.000 2.393 269 Y HA 0.679 5.237 4.550 0.014 0.000 0.341 269 Y C -0.129 175.829 175.900 0.096 0.000 0.988 269 Y CA -1.819 56.310 58.100 0.048 0.000 1.078 269 Y CB 0.453 38.889 38.460 -0.040 0.000 1.203 269 Y HN 0.305 nan 8.280 nan 0.000 0.453 270 I N 3.096 123.799 120.570 0.222 0.000 2.598 270 I HA 0.044 4.223 4.170 0.015 0.000 0.284 270 I C 0.071 176.171 176.117 -0.028 0.000 1.140 270 I CA 0.367 61.678 61.300 0.019 0.000 1.420 270 I CB 0.509 38.500 38.000 -0.015 0.000 1.387 270 I HN 0.859 nan 8.210 nan 0.000 0.553 271 E N 6.589 126.683 120.200 -0.176 0.000 2.186 271 E HA 0.328 4.687 4.350 0.015 0.000 0.255 271 E C -1.307 175.220 176.600 -0.122 0.000 0.881 271 E CA -0.539 55.833 56.400 -0.047 0.000 0.752 271 E CB 0.905 30.587 29.700 -0.029 0.000 1.176 271 E HN 0.345 nan 8.360 nan 0.000 0.421 272 Y N 1.605 122.043 120.300 0.229 0.000 2.299 272 Y HA 0.154 4.712 4.550 0.014 0.000 0.335 272 Y C 0.670 176.687 175.900 0.195 0.000 1.287 272 Y CA -0.244 57.987 58.100 0.218 0.000 1.424 272 Y CB 0.708 39.337 38.460 0.281 0.000 1.326 272 Y HN 0.472 nan 8.280 nan 0.000 0.567 273 Q N 1.782 121.771 119.800 0.316 0.000 2.312 273 Q HA 0.561 4.910 4.340 0.015 0.000 0.263 273 Q C -1.906 174.238 176.000 0.240 0.000 0.995 273 Q CA -0.618 55.304 55.803 0.198 0.000 0.853 273 Q CB 0.971 29.772 28.738 0.105 0.000 1.300 273 Q HN 0.692 nan 8.270 nan 0.000 0.448 274 L N 3.425 124.773 121.223 0.209 0.000 2.305 274 L HA 0.490 4.839 4.340 0.015 0.000 0.284 274 L C -0.781 176.173 176.870 0.140 0.000 1.013 274 L CA -0.592 54.390 54.840 0.237 0.000 0.819 274 L CB 2.032 44.299 42.059 0.345 0.000 1.227 274 L HN 0.686 nan 8.230 nan 0.000 0.417 275 T N 3.465 118.105 114.554 0.142 0.000 3.060 275 T HA 0.293 4.651 4.350 0.015 0.000 0.367 275 T C -2.545 172.229 174.700 0.122 0.000 1.229 275 T CA -1.257 60.901 62.100 0.098 0.000 1.104 275 T CB 0.999 69.914 68.868 0.079 0.000 1.083 275 T HN 0.306 nan 8.240 nan 0.000 0.524 276 P HA 0.096 nan 4.420 nan 0.000 0.271 276 P C 1.073 178.437 177.300 0.107 0.000 1.220 276 P CA -0.155 63.032 63.100 0.145 0.000 0.768 276 P CB 0.665 32.377 31.700 0.020 0.000 0.848 277 T N -0.541 114.116 114.554 0.171 0.000 3.308 277 T HA -0.070 4.288 4.350 0.015 0.000 0.255 277 T C 1.192 175.959 174.700 0.112 0.000 1.162 277 T CA 0.566 62.744 62.100 0.131 0.000 1.031 277 T CB -0.905 68.051 68.868 0.147 0.000 0.973 277 T HN 0.249 nan 8.240 nan 0.000 0.544 278 N N 1.991 120.729 118.700 0.063 0.000 2.240 278 N HA -0.029 4.720 4.740 0.015 0.000 0.187 278 N C 1.749 177.239 175.510 -0.033 0.000 1.042 278 N CA 1.713 54.756 53.050 -0.011 0.000 0.861 278 N CB 0.004 38.317 38.487 -0.289 0.000 1.026 278 N HN 0.522 nan 8.380 nan 0.000 0.441 279 T N -2.885 111.629 114.554 -0.066 0.000 3.084 279 T HA 0.245 4.604 4.350 0.015 0.000 0.270 279 T C 0.011 174.693 174.700 -0.030 0.000 1.008 279 T CA -0.423 61.648 62.100 -0.048 0.000 0.900 279 T CB -0.308 68.518 68.868 -0.071 0.000 1.084 279 T HN 0.166 nan 8.240 nan 0.000 0.538 280 N N 1.960 120.653 118.700 -0.012 0.000 2.654 280 N HA -0.169 4.580 4.740 0.015 0.000 0.248 280 N C -0.564 174.936 175.510 -0.017 0.000 1.116 280 N CA 0.763 53.813 53.050 0.000 0.000 0.730 280 N CB -0.818 37.675 38.487 0.009 0.000 1.040 280 N HN 0.685 nan 8.380 nan 0.000 0.548 281 R N 0.404 120.881 120.500 -0.037 0.000 2.255 281 R HA 0.364 4.713 4.340 0.015 0.000 0.326 281 R C -0.057 176.200 176.300 -0.072 0.000 0.986 281 R CA -0.332 55.733 56.100 -0.060 0.000 0.847 281 R CB 1.280 31.533 30.300 -0.078 0.000 1.111 281 R HN -0.059 nan 8.270 nan 0.000 0.452 282 S N 1.824 117.478 115.700 -0.076 0.000 2.585 282 S HA 0.444 4.922 4.470 0.015 0.000 0.277 282 S C 0.036 174.532 174.600 -0.172 0.000 1.241 282 S CA -0.823 57.328 58.200 -0.082 0.000 1.041 282 S CB 1.573 64.747 63.200 -0.043 0.000 0.987 282 S HN 0.454 nan 8.310 nan 0.000 0.512 283 V N 0.631 120.430 119.914 -0.190 0.000 3.040 283 V HA 0.696 4.824 4.120 0.015 0.000 0.312 283 V C -0.832 175.118 176.094 -0.241 0.000 1.115 283 V CA -1.078 61.004 62.300 -0.363 0.000 0.998 283 V CB 2.012 33.490 31.823 -0.574 0.000 1.042 283 V HN 0.711 nan 8.190 nan 0.000 0.433 284 N N 1.078 119.594 118.700 -0.307 0.000 2.443 284 N HA 0.635 5.384 4.740 0.015 0.000 0.293 284 N C -1.314 173.950 175.510 -0.410 0.000 1.159 284 N CA -0.408 52.526 53.050 -0.194 0.000 0.904 284 N CB 1.240 39.656 38.487 -0.118 0.000 1.214 284 N HN 0.893 nan 8.380 nan 0.000 0.513 285 H N 0.080 119.149 119.070 -0.003 0.000 3.087 285 H HA 0.193 4.758 4.556 0.015 0.000 0.348 285 H C -0.350 175.016 175.328 0.062 0.000 1.092 285 H CA -0.522 55.432 56.048 -0.157 0.000 1.285 285 H CB 1.851 31.351 29.762 -0.437 0.000 1.875 285 H HN 0.588 nan 8.280 nan 0.000 0.512 286 R N 1.162 121.620 120.500 -0.071 0.000 2.543 286 R HA 0.157 4.506 4.340 0.015 0.000 0.268 286 R C 0.534 177.059 176.300 0.375 0.000 1.067 286 R CA -0.575 55.631 56.100 0.176 0.000 1.142 286 R CB 0.952 31.224 30.300 -0.046 0.000 1.110 286 R HN 0.537 nan 8.270 nan 0.000 0.549 287 Y N 1.103 121.672 120.300 0.449 0.000 2.081 287 Y HA -0.316 4.243 4.550 0.015 0.000 0.280 287 Y C 2.409 178.527 175.900 0.364 0.000 1.163 287 Y CA 2.426 60.815 58.100 0.482 0.000 1.135 287 Y CB -0.087 38.565 38.460 0.320 0.000 0.970 287 Y HN 0.766 nan 8.280 nan 0.000 0.498 288 K N -0.657 119.964 120.400 0.368 0.000 2.144 288 K HA -0.309 4.020 4.320 0.015 0.000 0.209 288 K C 1.840 178.646 176.600 0.343 0.000 1.047 288 K CA 2.235 58.704 56.287 0.302 0.000 0.927 288 K CB -0.554 32.098 32.500 0.254 0.000 0.716 288 K HN 0.655 nan 8.250 nan 0.000 0.454 289 H N -1.567 117.566 119.070 0.106 0.000 2.389 289 H HA -0.106 4.459 4.556 0.014 0.000 0.299 289 H C 1.956 177.332 175.328 0.079 0.000 1.081 289 H CA 1.289 57.391 56.048 0.090 0.000 1.345 289 H CB -0.029 29.608 29.762 -0.209 0.000 1.393 289 H HN 0.204 nan 8.280 nan 0.000 0.520 290 F N 0.895 120.946 119.950 0.169 0.000 2.186 290 F HA -0.154 4.382 4.527 0.015 0.000 0.299 290 F C 2.309 177.963 175.800 -0.243 0.000 1.090 290 F CA 0.877 58.800 58.000 -0.129 0.000 1.307 290 F CB -0.229 38.533 39.000 -0.395 0.000 1.019 290 F HN 0.065 nan 8.300 nan 0.000 0.489 291 D N -0.827 119.530 120.400 -0.072 0.000 2.144 291 D HA -0.232 4.416 4.640 0.015 0.000 0.199 291 D C 1.962 178.354 176.300 0.153 0.000 0.984 291 D CA 0.989 54.983 54.000 -0.011 0.000 0.834 291 D CB -0.418 40.411 40.800 0.048 0.000 0.955 291 D HN 0.379 nan 8.370 nan 0.000 0.465 292 W N 0.910 122.240 121.300 0.050 0.000 2.355 292 W HA -0.193 4.475 4.660 0.014 0.000 0.309 292 W C 2.050 178.579 176.519 0.016 0.000 1.206 292 W CA 1.101 58.477 57.345 0.052 0.000 1.284 292 W CB -0.633 28.885 29.460 0.097 0.000 1.145 292 W HN 0.032 nan 8.180 nan 0.000 0.502 293 L N 0.363 121.600 121.223 0.023 0.000 2.046 293 L HA -0.182 4.166 4.340 0.015 0.000 0.208 293 L C 2.445 179.241 176.870 -0.123 0.000 1.077 293 L CA 2.335 57.025 54.840 -0.251 0.000 0.747 293 L CB -1.784 40.045 42.059 -0.383 0.000 0.896 293 L HN 0.300 nan 8.230 nan 0.000 0.432 294 Y N 0.908 121.164 120.300 -0.073 0.000 2.128 294 Y HA -0.278 4.282 4.550 0.015 0.000 0.284 294 Y C 2.286 178.150 175.900 -0.061 0.000 1.154 294 Y CA 2.328 60.456 58.100 0.047 0.000 1.149 294 Y CB -0.438 37.946 38.460 -0.127 0.000 0.976 294 Y HN 0.446 nan 8.280 nan 0.000 0.505 295 E N -0.279 119.651 120.200 -0.450 0.000 2.051 295 E HA -0.204 4.155 4.350 0.015 0.000 0.192 295 E C 2.270 178.572 176.600 -0.496 0.000 0.991 295 E CA 1.017 57.102 56.400 -0.525 0.000 0.799 295 E CB -0.191 29.328 29.700 -0.302 0.000 0.748 295 E HN 0.343 nan 8.360 nan 0.000 0.449 296 R N 0.723 120.877 120.500 -0.577 0.000 2.096 296 R HA -0.081 4.268 4.340 0.015 0.000 0.235 296 R C 2.412 178.500 176.300 -0.354 0.000 1.127 296 R CA 0.868 56.641 56.100 -0.545 0.000 0.968 296 R CB -0.624 29.191 30.300 -0.809 0.000 0.861 296 R HN 0.284 nan 8.270 nan 0.000 0.440 297 L N 0.075 121.145 121.223 -0.256 0.000 2.109 297 L HA -0.144 4.205 4.340 0.015 0.000 0.207 297 L C 2.383 179.169 176.870 -0.140 0.000 1.086 297 L CA 0.516 55.313 54.840 -0.072 0.000 0.760 297 L CB -0.445 41.617 42.059 0.006 0.000 0.910 297 L HN 0.095 nan 8.230 nan 0.000 0.437 298 L N -0.400 120.644 121.223 -0.299 0.000 2.017 298 L HA -0.163 4.186 4.340 0.015 0.000 0.208 298 L C 2.420 179.137 176.870 -0.256 0.000 1.073 298 L CA 1.590 56.249 54.840 -0.302 0.000 0.745 298 L CB -0.381 41.384 42.059 -0.490 0.000 0.894 298 L HN -0.095 nan 8.230 nan 0.000 0.432 299 V N -0.236 119.504 119.914 -0.290 0.000 2.287 299 V HA -0.344 3.785 4.120 0.015 0.000 0.248 299 V C 2.617 178.529 176.094 -0.303 0.000 1.053 299 V CA 2.303 64.445 62.300 -0.263 0.000 1.027 299 V CB -0.639 31.026 31.823 -0.263 0.000 0.646 299 V HN 0.509 nan 8.190 nan 0.000 0.447 300 K N -0.875 119.290 120.400 -0.393 0.000 2.044 300 K HA -0.055 4.273 4.320 0.015 0.000 0.204 300 K C 1.841 177.991 176.600 -0.750 0.000 1.049 300 K CA 1.664 57.580 56.287 -0.619 0.000 0.945 300 K CB -0.090 31.910 32.500 -0.833 0.000 0.724 300 K HN 0.448 nan 8.250 nan 0.000 0.440 301 F N -0.652 119.134 119.950 -0.274 0.000 2.720 301 F HA 0.259 4.795 4.527 0.014 0.000 0.301 301 F C 1.976 177.618 175.800 -0.264 0.000 1.103 301 F CA 0.015 57.834 58.000 -0.301 0.000 1.291 301 F CB 0.183 38.980 39.000 -0.338 0.000 1.086 301 F HN 0.129 nan 8.300 nan 0.000 0.592 302 G N -0.018 108.724 108.800 -0.096 0.000 2.562 302 G HA2 -0.282 3.687 3.960 0.015 0.000 0.223 302 G HA3 -0.282 3.687 3.960 0.015 0.000 0.223 302 G C 1.638 176.492 174.900 -0.077 0.000 1.102 302 G CA 1.500 46.541 45.100 -0.098 0.000 0.742 302 G HN 0.346 nan 8.290 nan 0.000 0.587 303 S N -0.130 115.512 115.700 -0.097 0.000 2.562 303 S HA 0.385 4.863 4.470 0.015 0.000 0.221 303 S C 2.063 176.723 174.600 0.101 0.000 0.975 303 S CA 0.745 58.938 58.200 -0.012 0.000 0.918 303 S CB 0.270 63.447 63.200 -0.039 0.000 0.772 303 S HN 0.649 nan 8.310 nan 0.000 0.531 304 A N 0.250 123.071 122.820 0.002 0.000 2.048 304 A HA 0.524 4.853 4.320 0.015 0.000 0.197 304 A C 0.403 178.074 177.584 0.145 0.000 1.486 304 A CA -0.043 52.090 52.037 0.160 0.000 1.029 304 A CB 0.531 19.518 19.000 -0.022 0.000 1.101 304 A HN 0.360 nan 8.150 nan 0.000 0.470 305 I N 1.079 121.664 120.570 0.026 0.000 2.498 305 I HA 0.360 4.539 4.170 0.015 0.000 0.290 305 I C -2.887 173.186 176.117 -0.073 0.000 1.032 305 I CA -2.494 58.803 61.300 -0.004 0.000 1.073 305 I CB 2.451 40.349 38.000 -0.169 0.000 1.251 305 I HN -0.079 nan 8.210 nan 0.000 0.426 306 P HA 0.142 nan 4.420 nan 0.000 0.267 306 P C -0.865 176.437 177.300 0.003 0.000 1.205 306 P CA 0.003 63.071 63.100 -0.053 0.000 0.765 306 P CB 0.359 32.124 31.700 0.108 0.000 0.828 307 I N 5.611 126.158 120.570 -0.039 0.000 2.388 307 I HA 0.216 4.395 4.170 0.015 0.000 0.281 307 I C -2.045 174.085 176.117 0.021 0.000 1.046 307 I CA -3.124 58.163 61.300 -0.021 0.000 1.187 307 I CB 0.897 38.911 38.000 0.024 0.000 1.351 307 I HN 0.142 nan 8.210 nan 0.000 0.472 308 P HA -0.000 nan 4.420 nan 0.000 0.263 308 P C 0.270 177.667 177.300 0.161 0.000 1.195 308 P CA 0.282 63.191 63.100 -0.318 0.000 0.762 308 P CB 0.998 32.190 31.700 -0.847 0.000 0.799 309 S N 2.701 118.406 115.700 0.007 0.000 2.589 309 S HA 0.228 4.707 4.470 0.015 0.000 0.265 309 S C 0.394 174.758 174.600 -0.393 0.000 1.342 309 S CA -0.512 57.503 58.200 -0.308 0.000 1.005 309 S CB -0.095 62.971 63.200 -0.223 0.000 0.909 309 S HN 0.281 nan 8.310 nan 0.000 0.555 310 L N 3.082 123.843 121.223 -0.770 0.000 2.416 310 L HA 0.454 4.803 4.340 0.015 0.000 0.262 310 L C -1.759 174.923 176.870 -0.314 0.000 1.093 310 L CA -2.007 52.447 54.840 -0.643 0.000 0.801 310 L CB 0.238 41.804 42.059 -0.822 0.000 1.191 310 L HN 0.540 nan 8.230 nan 0.000 0.459 311 P HA 0.065 nan 4.420 nan 0.000 0.274 311 P C -0.881 176.396 177.300 -0.038 0.000 1.264 311 P CA -0.255 62.786 63.100 -0.098 0.000 0.795 311 P CB 0.542 32.185 31.700 -0.094 0.000 1.064 312 D N -1.272 119.102 120.400 -0.044 0.000 2.658 312 D HA 0.439 5.088 4.640 0.015 0.000 0.243 312 D C -0.588 175.697 176.300 -0.024 0.000 1.159 312 D CA -0.282 53.706 54.000 -0.020 0.000 1.084 312 D CB 0.621 41.410 40.800 -0.018 0.000 1.227 312 D HN 0.168 nan 8.370 nan 0.000 0.636 313 K N 0.658 121.058 120.400 0.001 0.000 2.240 313 K HA 0.329 4.658 4.320 0.015 0.000 0.271 313 K C 0.213 176.824 176.600 0.019 0.000 1.018 313 K CA -0.455 55.844 56.287 0.021 0.000 0.874 313 K CB 1.236 33.720 32.500 -0.027 0.000 1.098 313 K HN 0.396 nan 8.250 nan 0.000 0.458 314 Q N 0.837 120.685 119.800 0.080 0.000 2.930 314 Q HA 0.398 4.746 4.340 0.015 0.000 0.329 314 Q C 0.025 175.924 176.000 -0.169 0.000 1.142 314 Q CA 0.332 56.132 55.803 -0.006 0.000 0.462 314 Q CB 0.384 29.203 28.738 0.136 0.000 5.313 314 Q HN 0.492 nan 8.270 nan 0.000 0.331 315 V N 0.688 120.459 119.914 -0.237 0.000 2.617 315 V HA 0.199 4.328 4.120 0.015 0.000 0.298 315 V C -0.114 175.783 176.094 -0.328 0.000 1.048 315 V CA -0.371 61.797 62.300 -0.220 0.000 0.964 315 V CB 1.566 33.301 31.823 -0.146 0.000 1.004 315 V HN 0.745 nan 8.190 nan 0.000 0.466 316 T N 3.713 118.123 114.554 -0.240 0.000 4.622 316 T HA 0.254 4.613 4.350 0.015 0.000 0.223 316 T C 0.878 175.445 174.700 -0.221 0.000 0.939 316 T CA 0.810 62.763 62.100 -0.246 0.000 1.070 316 T CB -0.493 68.275 68.868 -0.167 0.000 1.391 316 T HN 1.035 nan 8.240 nan 0.000 1.063 317 G N 1.919 110.548 108.800 -0.284 0.000 4.750 317 G HA2 0.056 4.025 3.960 0.015 0.000 0.266 317 G HA3 0.056 4.025 3.960 0.015 0.000 0.266 317 G C 0.385 175.159 174.900 -0.209 0.000 1.000 317 G CA -0.884 44.110 45.100 -0.177 0.000 0.776 317 G HN 0.568 nan 8.290 nan 0.000 0.357 318 R N 0.371 120.594 120.500 -0.461 0.000 3.491 318 R HA 0.229 4.578 4.340 0.015 0.000 0.186 318 R C -0.386 175.891 176.300 -0.039 0.000 1.737 318 R CA 0.124 55.888 56.100 -0.559 0.000 1.218 318 R CB -0.937 28.721 30.300 -1.068 0.000 1.301 318 R HN 0.331 nan 8.270 nan 0.000 0.703 319 F N -0.374 119.601 119.950 0.042 0.000 3.110 319 F HA 0.239 4.774 4.527 0.014 0.000 0.342 319 F C 0.003 175.841 175.800 0.064 0.000 1.251 319 F CA -0.470 57.564 58.000 0.056 0.000 0.987 319 F CB 1.088 40.087 39.000 -0.001 0.000 1.472 319 F HN 0.346 nan 8.300 nan 0.000 0.501 320 E N -0.043 120.323 120.200 0.276 0.000 2.445 320 E HA 0.162 4.520 4.350 0.015 0.000 0.279 320 E C 0.013 176.709 176.600 0.160 0.000 1.018 320 E CA -0.492 56.005 56.400 0.162 0.000 0.816 320 E CB 2.231 31.992 29.700 0.102 0.000 1.356 320 E HN -0.013 nan 8.360 nan 0.000 0.462 321 E N 0.936 121.198 120.200 0.103 0.000 2.485 321 E HA -0.389 3.970 4.350 0.015 0.000 0.251 321 E C 1.436 178.097 176.600 0.102 0.000 1.042 321 E CA 2.605 59.058 56.400 0.087 0.000 1.158 321 E CB -0.196 29.539 29.700 0.058 0.000 1.065 321 E HN 0.523 nan 8.360 nan 0.000 0.502 322 E N -0.478 119.783 120.200 0.101 0.000 2.136 322 E HA -0.240 4.119 4.350 0.015 0.000 0.208 322 E C 1.691 178.388 176.600 0.162 0.000 1.035 322 E CA 1.804 58.267 56.400 0.104 0.000 0.838 322 E CB -0.431 29.324 29.700 0.093 0.000 0.748 322 E HN 0.324 nan 8.360 nan 0.000 0.459 323 F N 0.559 120.523 119.950 0.024 0.000 2.044 323 F HA 0.005 4.540 4.527 0.013 0.000 0.287 323 F C 2.201 178.032 175.800 0.052 0.000 1.155 323 F CA 1.395 59.407 58.000 0.020 0.000 1.152 323 F CB -1.095 37.915 39.000 0.016 0.000 1.013 323 F HN 0.160 nan 8.300 nan 0.000 0.478 324 I N -0.512 120.091 120.570 0.054 0.000 2.800 324 I HA -0.181 3.997 4.170 0.015 0.000 0.266 324 I C 1.603 177.758 176.117 0.064 0.000 1.249 324 I CA 1.473 62.786 61.300 0.021 0.000 1.458 324 I CB -0.555 37.563 38.000 0.197 0.000 1.093 324 I HN 0.013 nan 8.210 nan 0.000 0.466 325 K N 0.108 120.533 120.400 0.041 0.000 2.141 325 K HA 0.191 4.520 4.320 0.015 0.000 0.202 325 K C 1.950 178.552 176.600 0.003 0.000 1.045 325 K CA 0.897 57.212 56.287 0.047 0.000 0.971 325 K CB -0.558 31.976 32.500 0.056 0.000 0.795 325 K HN 0.305 nan 8.250 nan 0.000 0.459 326 M N 1.079 120.664 119.600 -0.025 0.000 2.394 326 M HA -0.043 4.446 4.480 0.015 0.000 0.264 326 M C 2.065 178.310 176.300 -0.092 0.000 1.073 326 M CA 1.031 56.311 55.300 -0.032 0.000 1.111 326 M CB -0.388 32.198 32.600 -0.025 0.000 1.401 326 M HN 0.077 nan 8.290 nan 0.000 0.448 327 R N -0.086 120.302 120.500 -0.187 0.000 2.057 327 R HA -0.103 4.246 4.340 0.015 0.000 0.229 327 R C 2.179 178.337 176.300 -0.236 0.000 1.136 327 R CA 1.418 57.353 56.100 -0.275 0.000 0.952 327 R CB -0.420 29.580 30.300 -0.501 0.000 0.848 327 R HN 0.286 nan 8.270 nan 0.000 0.430 328 M N 0.692 120.176 119.600 -0.193 0.000 2.435 328 M HA -0.168 4.321 4.480 0.015 0.000 0.262 328 M C 1.362 177.592 176.300 -0.117 0.000 1.065 328 M CA 1.632 56.798 55.300 -0.225 0.000 1.076 328 M CB 0.115 32.731 32.600 0.027 0.000 1.403 328 M HN 0.197 nan 8.290 nan 0.000 0.454 329 E N 0.393 120.559 120.200 -0.058 0.000 2.016 329 E HA -0.102 4.257 4.350 0.015 0.000 0.190 329 E C 1.824 178.429 176.600 0.008 0.000 0.985 329 E CA 1.439 57.845 56.400 0.010 0.000 0.802 329 E CB 0.014 29.740 29.700 0.043 0.000 0.762 329 E HN 0.412 nan 8.360 nan 0.000 0.448 330 R N -0.134 120.352 120.500 -0.023 0.000 2.280 330 R HA 0.054 4.403 4.340 0.015 0.000 0.207 330 R C 2.257 178.546 176.300 -0.018 0.000 1.043 330 R CA 0.308 56.405 56.100 -0.004 0.000 1.006 330 R CB -0.078 30.203 30.300 -0.031 0.000 0.885 330 R HN 0.235 nan 8.270 nan 0.000 0.467 331 L N 0.329 121.478 121.223 -0.124 0.000 2.209 331 L HA -0.138 4.211 4.340 0.015 0.000 0.207 331 L C 2.383 179.217 176.870 -0.059 0.000 1.094 331 L CA 0.972 55.680 54.840 -0.219 0.000 0.790 331 L CB 0.010 41.748 42.059 -0.536 0.000 0.932 331 L HN 0.113 nan 8.230 nan 0.000 0.447 332 Q N 0.196 119.976 119.800 -0.034 0.000 2.079 332 Q HA -0.169 4.180 4.340 0.015 0.000 0.200 332 Q C 2.056 178.126 176.000 0.118 0.000 0.974 332 Q CA 2.185 58.019 55.803 0.052 0.000 0.840 332 Q CB -0.233 28.537 28.738 0.053 0.000 0.898 332 Q HN 0.478 nan 8.270 nan 0.000 0.430 333 A N -0.547 122.347 122.820 0.123 0.000 1.902 333 A HA -0.169 4.160 4.320 0.015 0.000 0.217 333 A C 1.965 179.654 177.584 0.175 0.000 1.181 333 A CA 1.379 53.503 52.037 0.145 0.000 0.623 333 A CB -1.369 17.718 19.000 0.143 0.000 0.818 333 A HN 0.727 nan 8.150 nan 0.000 0.443 334 W N -0.070 121.229 121.300 -0.002 0.000 2.358 334 W HA -0.187 4.482 4.660 0.014 0.000 0.303 334 W C 2.086 178.635 176.519 0.051 0.000 1.208 334 W CA 2.149 59.490 57.345 -0.007 0.000 1.274 334 W CB -0.102 29.312 29.460 -0.076 0.000 1.138 334 W HN 0.200 nan 8.180 nan 0.000 0.515 335 M N -0.269 119.538 119.600 0.345 0.000 2.175 335 M HA -0.147 4.341 4.480 0.015 0.000 0.264 335 M C 1.931 178.325 176.300 0.157 0.000 1.063 335 M CA 1.852 57.336 55.300 0.307 0.000 1.119 335 M CB -1.771 31.052 32.600 0.371 0.000 1.377 335 M HN -0.091 nan 8.290 nan 0.000 0.415 336 T N 0.432 115.059 114.554 0.121 0.000 2.708 336 T HA -0.114 4.244 4.350 0.015 0.000 0.266 336 T C 1.992 176.693 174.700 0.002 0.000 1.037 336 T CA 1.015 63.161 62.100 0.077 0.000 1.146 336 T CB -0.050 68.872 68.868 0.089 0.000 0.865 336 T HN 0.231 nan 8.240 nan 0.000 0.435 337 R N 0.755 121.243 120.500 -0.020 0.000 2.096 337 R HA -0.026 4.323 4.340 0.015 0.000 0.240 337 R C 2.404 178.621 176.300 -0.138 0.000 1.139 337 R CA 1.277 57.361 56.100 -0.027 0.000 0.952 337 R CB -0.744 29.559 30.300 0.005 0.000 0.854 337 R HN 0.392 nan 8.270 nan 0.000 0.436 338 M N -0.013 119.387 119.600 -0.332 0.000 2.067 338 M HA -0.141 4.348 4.480 0.015 0.000 0.260 338 M C 2.658 178.640 176.300 -0.531 0.000 1.069 338 M CA 1.176 56.151 55.300 -0.542 0.000 1.117 338 M CB -1.480 30.688 32.600 -0.719 0.000 1.334 338 M HN 0.131 nan 8.290 nan 0.000 0.407 339 C N 0.505 119.665 119.300 -0.234 0.000 2.401 339 C HA -0.153 4.316 4.460 0.015 0.000 0.276 339 C C 2.675 177.406 174.990 -0.432 0.000 1.233 339 C CA 0.828 59.715 59.018 -0.218 0.000 1.753 339 C CB -0.893 26.850 27.740 0.006 0.000 2.029 339 C HN 0.460 nan 8.230 nan 0.000 0.478 340 R N -0.012 120.337 120.500 -0.252 0.000 2.307 340 R HA 0.056 4.405 4.340 0.015 0.000 0.199 340 R C 0.697 176.910 176.300 -0.145 0.000 1.000 340 R CA 0.284 56.276 56.100 -0.179 0.000 1.023 340 R CB -0.886 29.381 30.300 -0.055 0.000 0.908 340 R HN 0.656 nan 8.270 nan 0.000 0.473 341 H N 3.360 122.241 119.070 -0.316 0.000 2.800 341 H HA 0.097 4.661 4.556 0.014 0.000 0.291 341 H C -1.457 173.519 175.328 -0.587 0.000 1.076 341 H CA -2.097 53.677 56.048 -0.457 0.000 1.452 341 H CB 1.638 31.091 29.762 -0.515 0.000 1.461 341 H HN -0.132 nan 8.280 nan 0.000 0.488 342 P HA -0.157 nan 4.420 nan 0.000 0.222 342 P C 1.111 178.080 177.300 -0.551 0.000 1.142 342 P CA 0.729 63.432 63.100 -0.661 0.000 0.788 342 P CB 0.704 31.759 31.700 -1.075 0.000 0.767 343 V N -0.402 119.183 119.914 -0.549 0.000 2.627 343 V HA -0.056 4.073 4.120 0.015 0.000 0.239 343 V C 2.621 178.283 176.094 -0.719 0.000 1.077 343 V CA 0.627 62.509 62.300 -0.697 0.000 1.103 343 V CB -0.647 30.530 31.823 -1.078 0.000 0.802 343 V HN -0.104 nan 8.190 nan 0.000 0.482 344 I N 1.835 121.866 120.570 -0.897 0.000 2.127 344 I HA -0.227 3.951 4.170 0.015 0.000 0.241 344 I C 2.759 178.471 176.117 -0.676 0.000 1.075 344 I CA 2.452 63.159 61.300 -0.988 0.000 1.334 344 I CB -1.535 35.839 38.000 -1.043 0.000 1.040 344 I HN 0.534 nan 8.210 nan 0.000 0.405 345 S N 0.236 115.583 115.700 -0.588 0.000 2.469 345 S HA -0.118 4.361 4.470 0.015 0.000 0.238 345 S C 1.444 176.106 174.600 0.103 0.000 0.998 345 S CA 0.883 58.921 58.200 -0.271 0.000 0.957 345 S CB -0.281 62.764 63.200 -0.259 0.000 0.764 345 S HN 0.456 nan 8.310 nan 0.000 0.514 346 E N 1.848 122.024 120.200 -0.041 0.000 2.474 346 E HA 0.159 4.518 4.350 0.015 0.000 0.195 346 E C 0.582 177.222 176.600 0.066 0.000 1.039 346 E CA 0.184 56.610 56.400 0.044 0.000 0.881 346 E CB 0.622 30.304 29.700 -0.031 0.000 0.970 346 E HN 0.747 nan 8.360 nan 0.000 0.486 347 S N 0.148 115.888 115.700 0.067 0.000 2.592 347 S HA 0.120 4.599 4.470 0.015 0.000 0.271 347 S C 1.167 175.896 174.600 0.215 0.000 1.326 347 S CA -0.519 57.777 58.200 0.161 0.000 1.024 347 S CB 2.289 65.649 63.200 0.268 0.000 0.921 347 S HN 0.123 nan 8.310 nan 0.000 0.527 348 E N 0.834 121.141 120.200 0.178 0.000 2.051 348 E HA -0.145 4.213 4.350 0.015 0.000 0.192 348 E C 1.799 178.527 176.600 0.213 0.000 0.991 348 E CA 1.278 57.777 56.400 0.165 0.000 0.799 348 E CB -0.214 29.552 29.700 0.109 0.000 0.748 348 E HN 0.580 nan 8.360 nan 0.000 0.449 349 V N 0.144 120.187 119.914 0.216 0.000 2.490 349 V HA -0.192 3.937 4.120 0.015 0.000 0.250 349 V C 1.816 178.127 176.094 0.360 0.000 1.061 349 V CA 1.813 64.265 62.300 0.254 0.000 1.064 349 V CB -0.480 31.434 31.823 0.152 0.000 0.670 349 V HN 0.406 nan 8.190 nan 0.000 0.461 350 F N 0.100 120.171 119.950 0.202 0.000 2.219 350 F HA -0.010 4.525 4.527 0.014 0.000 0.294 350 F C 2.499 178.492 175.800 0.322 0.000 1.086 350 F CA 1.670 59.810 58.000 0.233 0.000 1.330 350 F CB -0.228 38.849 39.000 0.128 0.000 1.047 350 F HN 0.116 nan 8.300 nan 0.000 0.495 351 Q N 0.203 120.232 119.800 0.382 0.000 2.030 351 Q HA -0.306 4.043 4.340 0.015 0.000 0.204 351 Q C 2.211 178.344 176.000 0.222 0.000 0.986 351 Q CA 2.050 58.012 55.803 0.264 0.000 0.843 351 Q CB -0.814 28.056 28.738 0.220 0.000 0.904 351 Q HN 0.557 nan 8.270 nan 0.000 0.420 352 Q N -0.492 119.461 119.800 0.256 0.000 2.364 352 Q HA -0.115 4.234 4.340 0.015 0.000 0.207 352 Q C 1.660 177.893 176.000 0.388 0.000 0.970 352 Q CA 0.474 56.443 55.803 0.276 0.000 0.888 352 Q CB -0.055 28.821 28.738 0.229 0.000 0.951 352 Q HN 0.268 nan 8.270 nan 0.000 0.469 353 F N -0.393 119.703 119.950 0.243 0.000 2.367 353 F HA -0.074 4.462 4.527 0.015 0.000 0.298 353 F C 0.936 176.956 175.800 0.367 0.000 1.094 353 F CA 0.701 58.888 58.000 0.312 0.000 1.409 353 F CB 0.371 39.454 39.000 0.138 0.000 1.064 353 F HN 0.113 nan 8.300 nan 0.000 0.528 354 L N -0.593 120.801 121.223 0.285 0.000 2.408 354 L HA 0.123 4.472 4.340 0.015 0.000 0.215 354 L C 0.063 176.994 176.870 0.102 0.000 1.081 354 L CA 0.611 55.551 54.840 0.167 0.000 0.840 354 L CB -0.492 41.618 42.059 0.085 0.000 1.002 354 L HN -0.053 nan 8.230 nan 0.000 0.468 355 N N 0.615 119.405 118.700 0.150 0.000 2.851 355 N HA 0.304 5.052 4.740 0.015 0.000 0.248 355 N C -1.185 174.418 175.510 0.155 0.000 1.221 355 N CA -0.112 52.978 53.050 0.067 0.000 0.847 355 N CB 0.968 39.479 38.487 0.040 0.000 1.150 355 N HN 0.052 nan 8.380 nan 0.000 0.507 356 F N -0.693 119.253 119.950 -0.007 0.000 2.578 356 F HA 0.618 5.153 4.527 0.014 0.000 0.311 356 F C 0.696 176.479 175.800 -0.028 0.000 1.094 356 F CA -1.009 57.000 58.000 0.014 0.000 0.923 356 F CB 1.337 40.382 39.000 0.076 0.000 1.230 356 F HN -0.223 nan 8.300 nan 0.000 0.450 357 R N 1.212 121.681 120.500 -0.053 0.000 2.189 357 R HA 0.182 4.531 4.340 0.015 0.000 0.203 357 R C -0.447 175.814 176.300 -0.064 0.000 1.012 357 R CA 0.745 56.756 56.100 -0.148 0.000 1.015 357 R CB -0.543 29.723 30.300 -0.056 0.000 0.938 357 R HN 0.949 nan 8.270 nan 0.000 0.472 358 D N -1.414 119.084 120.400 0.164 0.000 2.665 358 D HA 0.046 4.695 4.640 0.015 0.000 0.287 358 D C 0.040 176.520 176.300 0.300 0.000 1.266 358 D CA -0.525 53.585 54.000 0.183 0.000 0.830 358 D CB 0.898 41.749 40.800 0.086 0.000 1.356 358 D HN -0.346 nan 8.370 nan 0.000 0.437 359 E N 0.102 120.430 120.200 0.213 0.000 2.393 359 E HA -0.144 4.215 4.350 0.015 0.000 0.201 359 E C 1.282 177.966 176.600 0.140 0.000 1.025 359 E CA 0.939 57.460 56.400 0.201 0.000 0.856 359 E CB 0.029 29.809 29.700 0.134 0.000 0.771 359 E HN 0.413 nan 8.360 nan 0.000 0.526 360 K N 0.360 120.829 120.400 0.115 0.000 2.067 360 K HA -0.036 4.293 4.320 0.015 0.000 0.203 360 K C 2.048 178.681 176.600 0.054 0.000 1.048 360 K CA 0.700 57.023 56.287 0.060 0.000 0.954 360 K CB 0.066 32.595 32.500 0.048 0.000 0.737 360 K HN 0.133 nan 8.250 nan 0.000 0.444 361 E N 0.318 120.591 120.200 0.121 0.000 2.072 361 E HA -0.185 4.174 4.350 0.015 0.000 0.190 361 E C 1.771 178.407 176.600 0.060 0.000 0.982 361 E CA 0.726 57.198 56.400 0.120 0.000 0.803 361 E CB -0.149 29.681 29.700 0.217 0.000 0.755 361 E HN 0.458 nan 8.360 nan 0.000 0.453 362 W N 2.225 123.427 121.300 -0.162 0.000 2.374 362 W HA -0.172 4.497 4.660 0.014 0.000 0.288 362 W C 1.369 177.660 176.519 -0.380 0.000 1.218 362 W CA 0.899 57.944 57.345 -0.499 0.000 1.245 362 W CB 0.141 29.115 29.460 -0.810 0.000 1.126 362 W HN -0.083 nan 8.180 nan 0.000 0.545 363 K N -0.314 119.845 120.400 -0.401 0.000 2.186 363 K HA -0.081 4.248 4.320 0.015 0.000 0.202 363 K C 2.111 178.500 176.600 -0.351 0.000 1.052 363 K CA 1.609 57.618 56.287 -0.463 0.000 0.965 363 K CB -0.958 31.412 32.500 -0.215 0.000 0.746 363 K HN 0.097 nan 8.250 nan 0.000 0.457 364 T N -0.142 114.283 114.554 -0.215 0.000 2.896 364 T HA -0.030 4.329 4.350 0.015 0.000 0.263 364 T C 1.839 176.447 174.700 -0.154 0.000 1.050 364 T CA 1.511 63.526 62.100 -0.142 0.000 1.140 364 T CB -0.143 68.686 68.868 -0.066 0.000 0.877 364 T HN 0.325 nan 8.240 nan 0.000 0.457 365 G N 0.459 109.145 108.800 -0.190 0.000 2.448 365 G HA2 -0.079 3.890 3.960 0.015 0.000 0.218 365 G HA3 -0.079 3.890 3.960 0.015 0.000 0.218 365 G C 1.583 176.360 174.900 -0.205 0.000 1.135 365 G CA 0.652 45.671 45.100 -0.135 0.000 0.784 365 G HN 0.525 nan 8.290 nan 0.000 0.543 366 K N 0.232 120.317 120.400 -0.524 0.000 2.439 366 K HA 0.078 4.406 4.320 0.015 0.000 0.197 366 K C 2.311 178.787 176.600 -0.207 0.000 1.041 366 K CA 0.462 56.372 56.287 -0.629 0.000 0.970 366 K CB -0.022 31.680 32.500 -1.329 0.000 0.773 366 K HN 0.305 nan 8.250 nan 0.000 0.479 367 R N 1.021 121.414 120.500 -0.179 0.000 2.074 367 R HA -0.035 4.314 4.340 0.015 0.000 0.218 367 R C 2.120 178.396 176.300 -0.040 0.000 1.137 367 R CA 1.132 57.175 56.100 -0.095 0.000 0.998 367 R CB -0.043 30.192 30.300 -0.108 0.000 0.895 367 R HN 0.072 nan 8.270 nan 0.000 0.442 368 K N -0.019 120.359 120.400 -0.037 0.000 2.209 368 K HA 0.001 4.330 4.320 0.015 0.000 0.204 368 K C 1.774 178.369 176.600 -0.008 0.000 1.048 368 K CA 1.472 57.747 56.287 -0.020 0.000 0.940 368 K CB -0.150 32.342 32.500 -0.014 0.000 0.729 368 K HN 0.182 nan 8.250 nan 0.000 0.451 369 A N 1.871 124.707 122.820 0.027 0.000 1.897 369 A HA -0.113 4.216 4.320 0.015 0.000 0.215 369 A C 1.859 179.431 177.584 -0.019 0.000 1.181 369 A CA 1.349 53.403 52.037 0.027 0.000 0.620 369 A CB -0.387 18.700 19.000 0.144 0.000 0.821 369 A HN 0.468 nan 8.150 nan 0.000 0.443 370 E N -0.631 119.593 120.200 0.040 0.000 2.338 370 E HA -0.096 4.262 4.350 0.015 0.000 0.197 370 E C 1.244 177.823 176.600 -0.036 0.000 1.007 370 E CA 0.648 57.053 56.400 0.008 0.000 0.849 370 E CB -0.016 29.726 29.700 0.071 0.000 0.774 370 E HN 0.486 nan 8.360 nan 0.000 0.506 371 R N 0.640 121.118 120.500 -0.036 0.000 2.546 371 R HA 0.073 4.421 4.340 0.015 0.000 0.320 371 R C -0.327 175.939 176.300 -0.056 0.000 1.021 371 R CA -0.185 55.888 56.100 -0.044 0.000 1.088 371 R CB 0.422 30.702 30.300 -0.034 0.000 1.278 371 R HN -0.050 nan 8.270 nan 0.000 0.557 372 D N 2.358 122.713 120.400 -0.076 0.000 2.352 372 D HA -0.027 4.621 4.640 0.015 0.000 0.245 372 D C 0.694 176.928 176.300 -0.110 0.000 1.224 372 D CA -0.073 53.872 54.000 -0.092 0.000 0.879 372 D CB 0.871 41.601 40.800 -0.117 0.000 1.057 372 D HN 0.336 nan 8.370 nan 0.000 0.491 373 E N 2.997 123.144 120.200 -0.087 0.000 2.494 373 E HA 0.027 4.385 4.350 0.015 0.000 0.193 373 E C 0.478 177.016 176.600 -0.103 0.000 1.074 373 E CA -0.104 56.244 56.400 -0.087 0.000 0.867 373 E CB 0.011 29.676 29.700 -0.058 0.000 0.924 373 E HN 0.417 nan 8.360 nan 0.000 0.502 374 L N 2.112 123.257 121.223 -0.129 0.000 2.466 374 L HA 0.425 4.774 4.340 0.015 0.000 0.248 374 L C -0.033 176.688 176.870 -0.248 0.000 1.240 374 L CA -0.459 54.288 54.840 -0.154 0.000 1.180 374 L CB 0.267 42.242 42.059 -0.139 0.000 1.413 374 L HN 0.232 nan 8.230 nan 0.000 0.406 375 A N 0.605 123.285 122.820 -0.234 0.000 2.566 375 A HA 0.914 5.243 4.320 0.015 0.000 0.291 375 A C 0.466 177.905 177.584 -0.241 0.000 1.278 375 A CA 0.016 51.876 52.037 -0.295 0.000 0.711 375 A CB 0.390 19.230 19.000 -0.267 0.000 1.332 375 A HN 0.578 nan 8.150 nan 0.000 0.478 376 G N -1.361 107.298 108.800 -0.234 0.000 2.614 376 G HA2 -0.109 3.859 3.960 0.015 0.000 0.303 376 G HA3 -0.109 3.859 3.960 0.015 0.000 0.303 376 G C 1.224 176.009 174.900 -0.192 0.000 1.270 376 G CA 2.005 47.003 45.100 -0.170 0.000 0.988 376 G HN 2.254 nan 8.290 nan 0.000 0.551 377 V N -1.872 117.985 119.914 -0.094 0.000 3.141 377 V HA 0.136 4.264 4.120 0.015 0.000 0.265 377 V C 2.622 178.612 176.094 -0.173 0.000 1.126 377 V CA 2.435 64.710 62.300 -0.040 0.000 1.141 377 V CB -0.295 31.580 31.823 0.087 0.000 0.743 377 V HN 0.565 nan 8.190 nan 0.000 0.492 378 M N -0.054 119.456 119.600 -0.149 0.000 2.549 378 M HA 0.089 4.578 4.480 0.015 0.000 0.260 378 M C 1.985 178.144 176.300 -0.234 0.000 1.076 378 M CA 1.060 56.285 55.300 -0.124 0.000 1.090 378 M CB -1.124 31.448 32.600 -0.046 0.000 1.418 378 M HN 0.512 nan 8.290 nan 0.000 0.486 379 I N 0.385 120.730 120.570 -0.375 0.000 2.361 379 I HA -0.241 3.938 4.170 0.015 0.000 0.251 379 I C 1.678 177.568 176.117 -0.378 0.000 1.133 379 I CA 1.432 62.477 61.300 -0.425 0.000 1.413 379 I CB -0.400 37.261 38.000 -0.565 0.000 1.073 379 I HN 0.059 nan 8.210 nan 0.000 0.424 380 F N 0.412 120.171 119.950 -0.319 0.000 2.408 380 F HA -0.160 4.375 4.527 0.014 0.000 0.300 380 F C 2.768 178.486 175.800 -0.137 0.000 1.090 380 F CA 1.199 59.025 58.000 -0.289 0.000 1.427 380 F CB -1.299 37.346 39.000 -0.591 0.000 1.070 380 F HN 0.242 nan 8.300 nan 0.000 0.549 381 S N -1.208 114.512 115.700 0.033 0.000 2.515 381 S HA -0.114 4.365 4.470 0.015 0.000 0.231 381 S C 1.782 176.464 174.600 0.137 0.000 0.987 381 S CA 1.050 59.400 58.200 0.249 0.000 0.936 381 S CB -1.084 62.283 63.200 0.279 0.000 0.766 381 S HN 0.446 nan 8.310 nan 0.000 0.528 382 T N -0.748 113.845 114.554 0.065 0.000 3.086 382 T HA 0.409 4.767 4.350 0.015 0.000 0.250 382 T C 0.440 175.192 174.700 0.087 0.000 1.074 382 T CA -0.436 61.696 62.100 0.053 0.000 0.988 382 T CB -0.423 68.447 68.868 0.003 0.000 0.988 382 T HN 0.316 nan 8.240 nan 0.000 0.530 383 M N 1.955 121.636 119.600 0.136 0.000 2.264 383 M HA 0.418 4.907 4.480 0.015 0.000 0.352 383 M C -0.188 176.205 176.300 0.155 0.000 1.173 383 M CA -0.341 55.066 55.300 0.179 0.000 1.075 383 M CB 1.832 34.599 32.600 0.277 0.000 1.621 383 M HN 0.158 nan 8.290 nan 0.000 0.457 384 E N 5.603 125.875 120.200 0.120 0.000 2.346 384 E HA 0.351 4.709 4.350 0.015 0.000 0.239 384 E C -2.528 174.083 176.600 0.018 0.000 0.943 384 E CA -1.793 54.649 56.400 0.070 0.000 0.751 384 E CB 1.402 31.134 29.700 0.054 0.000 1.241 384 E HN 0.298 nan 8.360 nan 0.000 0.423 385 P HA 0.126 nan 4.420 nan 0.000 0.282 385 P C -0.777 176.381 177.300 -0.236 0.000 1.262 385 P CA -0.145 62.812 63.100 -0.239 0.000 0.773 385 P CB 0.751 32.146 31.700 -0.508 0.000 0.879 386 E N 2.172 122.251 120.200 -0.202 0.000 2.201 386 E HA 0.502 4.861 4.350 0.015 0.000 0.272 386 E C -0.031 176.481 176.600 -0.146 0.000 1.228 386 E CA -0.321 56.003 56.400 -0.126 0.000 1.305 386 E CB 0.193 29.857 29.700 -0.061 0.000 1.381 386 E HN 0.505 nan 8.360 nan 0.000 0.475 387 A N 1.836 124.543 122.820 -0.188 0.000 2.564 387 A HA 0.594 4.922 4.320 0.015 0.000 0.291 387 A C -2.723 174.854 177.584 -0.012 0.000 1.102 387 A CA -1.321 50.656 52.037 -0.100 0.000 0.660 387 A CB 0.483 19.409 19.000 -0.124 0.000 1.283 387 A HN 0.159 nan 8.150 nan 0.000 0.430 388 P HA 0.401 nan 4.420 nan 0.000 0.272 388 P C -0.919 176.502 177.300 0.201 0.000 1.240 388 P CA -0.128 63.038 63.100 0.111 0.000 0.791 388 P CB 0.284 32.039 31.700 0.092 0.000 0.978 389 D N -0.049 120.438 120.400 0.145 0.000 2.362 389 D HA 0.222 4.871 4.640 0.015 0.000 0.242 389 D C -0.110 176.253 176.300 0.106 0.000 1.132 389 D CA 0.208 54.302 54.000 0.156 0.000 0.907 389 D CB 0.228 41.081 40.800 0.088 0.000 1.195 389 D HN 0.147 nan 8.370 nan 0.000 0.429 390 L N 1.298 122.551 121.223 0.050 0.000 2.331 390 L HA 0.327 4.675 4.340 0.015 0.000 0.275 390 L C 0.062 176.918 176.870 -0.024 0.000 1.022 390 L CA -1.121 53.698 54.840 -0.035 0.000 0.812 390 L CB 1.397 43.353 42.059 -0.170 0.000 1.257 390 L HN 0.357 nan 8.230 nan 0.000 0.435 391 D N 0.852 121.237 120.400 -0.024 0.000 2.313 391 D HA 0.169 4.817 4.640 0.015 0.000 0.247 391 D C 0.865 177.149 176.300 -0.027 0.000 1.094 391 D CA -0.705 53.285 54.000 -0.018 0.000 0.925 391 D CB 1.181 41.974 40.800 -0.012 0.000 1.188 391 D HN 0.270 nan 8.370 nan 0.000 0.430 392 L N 2.348 123.559 121.223 -0.020 0.000 2.089 392 L HA -0.210 4.139 4.340 0.015 0.000 0.213 392 L C 1.881 178.738 176.870 -0.021 0.000 1.079 392 L CA 1.549 56.377 54.840 -0.020 0.000 0.758 392 L CB -0.331 41.719 42.059 -0.014 0.000 0.891 392 L HN 0.583 nan 8.230 nan 0.000 0.433 393 V N -0.555 119.348 119.914 -0.019 0.000 2.255 393 V HA -0.356 3.773 4.120 0.015 0.000 0.247 393 V C 2.541 178.619 176.094 -0.026 0.000 1.051 393 V CA 2.182 64.471 62.300 -0.019 0.000 1.018 393 V CB -0.712 31.102 31.823 -0.016 0.000 0.641 393 V HN 0.587 nan 8.190 nan 0.000 0.445 394 E N -0.232 119.947 120.200 -0.034 0.000 2.110 394 E HA -0.199 4.160 4.350 0.015 0.000 0.193 394 E C 2.186 178.751 176.600 -0.058 0.000 0.988 394 E CA 1.375 57.747 56.400 -0.047 0.000 0.804 394 E CB -0.134 29.532 29.700 -0.057 0.000 0.745 394 E HN 0.622 nan 8.360 nan 0.000 0.458 395 I N 0.839 121.374 120.570 -0.059 0.000 2.179 395 I HA -0.260 3.919 4.170 0.015 0.000 0.242 395 I C 2.629 178.727 176.117 -0.032 0.000 1.088 395 I CA 1.417 62.682 61.300 -0.058 0.000 1.357 395 I CB -0.321 37.650 38.000 -0.048 0.000 1.051 395 I HN 0.232 nan 8.210 nan 0.000 0.409 396 E N 1.007 121.194 120.200 -0.020 0.000 2.110 396 E HA -0.314 4.045 4.350 0.015 0.000 0.193 396 E C 2.190 178.783 176.600 -0.012 0.000 0.988 396 E CA 1.557 57.952 56.400 -0.008 0.000 0.804 396 E CB 0.002 29.698 29.700 -0.005 0.000 0.745 396 E HN 0.641 nan 8.360 nan 0.000 0.458 397 Q N 0.154 119.942 119.800 -0.021 0.000 2.123 397 Q HA -0.165 4.183 4.340 0.015 0.000 0.199 397 Q C 2.019 178.003 176.000 -0.027 0.000 0.966 397 Q CA 1.273 57.064 55.803 -0.021 0.000 0.845 397 Q CB -0.103 28.620 28.738 -0.025 0.000 0.907 397 Q HN -0.072 nan 8.270 nan 0.000 0.439 398 K N 0.672 121.048 120.400 -0.040 0.000 2.026 398 K HA -0.105 4.223 4.320 0.015 0.000 0.208 398 K C 2.097 178.671 176.600 -0.044 0.000 1.048 398 K CA 1.416 57.672 56.287 -0.051 0.000 0.929 398 K CB -0.974 31.481 32.500 -0.075 0.000 0.713 398 K HN 0.428 nan 8.250 nan 0.000 0.439 399 C N 0.771 120.048 119.300 -0.037 0.000 2.429 399 C HA -0.078 4.391 4.460 0.015 0.000 0.277 399 C C 2.491 177.477 174.990 -0.007 0.000 1.262 399 C CA 1.234 60.234 59.018 -0.030 0.000 1.733 399 C CB -0.693 27.048 27.740 0.003 0.000 2.010 399 C HN 0.615 nan 8.230 nan 0.000 0.483 400 E N -0.017 120.182 120.200 -0.002 0.000 2.106 400 E HA -0.109 4.250 4.350 0.015 0.000 0.192 400 E C 2.251 178.856 176.600 0.008 0.000 0.984 400 E CA 1.173 57.577 56.400 0.006 0.000 0.806 400 E CB -0.169 29.532 29.700 0.003 0.000 0.750 400 E HN 0.710 nan 8.360 nan 0.000 0.458 401 A N 0.308 123.128 122.820 0.001 0.000 1.877 401 A HA -0.148 4.181 4.320 0.015 0.000 0.216 401 A C 2.396 180.001 177.584 0.035 0.000 1.186 401 A CA 1.447 53.491 52.037 0.012 0.000 0.620 401 A CB -0.742 18.252 19.000 -0.009 0.000 0.822 401 A HN 0.207 nan 8.150 nan 0.000 0.443 402 V N 0.081 120.000 119.914 0.009 0.000 2.287 402 V HA -0.214 3.914 4.120 0.015 0.000 0.248 402 V C 2.860 178.952 176.094 -0.003 0.000 1.053 402 V CA 2.065 64.364 62.300 -0.001 0.000 1.027 402 V CB -1.587 30.219 31.823 -0.029 0.000 0.646 402 V HN 0.624 nan 8.190 nan 0.000 0.447 403 G N -0.507 108.300 108.800 0.012 0.000 2.469 403 G HA2 -0.355 3.613 3.960 0.015 0.000 0.219 403 G HA3 -0.355 3.613 3.960 0.015 0.000 0.219 403 G C 1.662 176.561 174.900 -0.001 0.000 1.150 403 G CA 1.297 46.408 45.100 0.018 0.000 0.763 403 G HN 0.506 nan 8.290 nan 0.000 0.561 404 K N -0.565 119.844 120.400 0.015 0.000 2.025 404 K HA -0.050 4.279 4.320 0.015 0.000 0.207 404 K C 2.211 178.809 176.600 -0.002 0.000 1.049 404 K CA 1.057 57.350 56.287 0.010 0.000 0.933 404 K CB -0.319 32.197 32.500 0.026 0.000 0.714 404 K HN 0.267 nan 8.250 nan 0.000 0.438 405 F N 2.174 122.077 119.950 -0.078 0.000 2.102 405 F HA -0.226 4.310 4.527 0.016 0.000 0.298 405 F C 2.347 178.076 175.800 -0.118 0.000 1.105 405 F CA 2.385 60.338 58.000 -0.077 0.000 1.239 405 F CB -0.790 38.180 39.000 -0.050 0.000 0.991 405 F HN 0.186 nan 8.300 nan 0.000 0.474 406 T N -1.820 112.591 114.554 -0.238 0.000 2.788 406 T HA -0.221 4.138 4.350 0.015 0.000 0.268 406 T C 1.966 176.500 174.700 -0.276 0.000 1.044 406 T CA 1.544 63.408 62.100 -0.394 0.000 1.139 406 T CB -0.451 68.074 68.868 -0.572 0.000 0.867 406 T HN 0.151 nan 8.240 nan 0.000 0.454 407 K N 2.171 122.464 120.400 -0.178 0.000 2.025 407 K HA 0.264 4.593 4.320 0.015 0.000 0.207 407 K C 2.500 179.011 176.600 -0.150 0.000 1.049 407 K CA 1.411 57.633 56.287 -0.110 0.000 0.933 407 K CB -1.134 31.331 32.500 -0.058 0.000 0.714 407 K HN 0.409 nan 8.250 nan 0.000 0.438 408 A N 0.811 123.505 122.820 -0.209 0.000 1.877 408 A HA -0.185 4.143 4.320 0.015 0.000 0.216 408 A C 2.324 179.743 177.584 -0.275 0.000 1.186 408 A CA 2.023 53.930 52.037 -0.216 0.000 0.620 408 A CB -0.661 18.210 19.000 -0.216 0.000 0.822 408 A HN 0.514 nan 8.150 nan 0.000 0.443 409 M N -0.743 118.576 119.600 -0.469 0.000 2.159 409 M HA -0.191 4.297 4.480 0.015 0.000 0.263 409 M C 1.751 177.945 176.300 -0.176 0.000 1.063 409 M CA 2.431 57.492 55.300 -0.399 0.000 1.110 409 M CB -0.298 31.953 32.600 -0.582 0.000 1.374 409 M HN 0.453 nan 8.290 nan 0.000 0.411 410 D N 0.587 120.910 120.400 -0.129 0.000 2.116 410 D HA -0.210 4.439 4.640 0.015 0.000 0.193 410 D C 1.402 177.687 176.300 -0.025 0.000 0.998 410 D CA 1.785 55.772 54.000 -0.022 0.000 0.836 410 D CB -0.159 40.640 40.800 -0.002 0.000 0.951 410 D HN 0.409 nan 8.370 nan 0.000 0.449 411 D N -0.810 119.557 120.400 -0.056 0.000 2.097 411 D HA -0.067 4.582 4.640 0.015 0.000 0.195 411 D C 2.105 178.377 176.300 -0.047 0.000 0.989 411 D CA 1.433 55.407 54.000 -0.042 0.000 0.827 411 D CB -0.856 39.915 40.800 -0.050 0.000 0.966 411 D HN 0.360 nan 8.370 nan 0.000 0.456 412 G N 0.589 109.341 108.800 -0.079 0.000 2.442 412 G HA2 -0.205 3.764 3.960 0.015 0.000 0.219 412 G HA3 -0.205 3.764 3.960 0.015 0.000 0.219 412 G C 1.826 176.694 174.900 -0.053 0.000 1.141 412 G CA 0.627 45.679 45.100 -0.079 0.000 0.763 412 G HN 0.244 nan 8.290 nan 0.000 0.554 413 V N 0.485 120.379 119.914 -0.034 0.000 2.453 413 V HA -0.062 4.066 4.120 0.015 0.000 0.247 413 V C 2.648 178.749 176.094 0.012 0.000 1.048 413 V CA 2.082 64.392 62.300 0.018 0.000 1.049 413 V CB -0.144 31.733 31.823 0.088 0.000 0.672 413 V HN 0.458 nan 8.190 nan 0.000 0.457 414 K N 0.375 120.779 120.400 0.007 0.000 2.057 414 K HA -0.251 4.077 4.320 0.015 0.000 0.206 414 K C 2.182 178.779 176.600 -0.006 0.000 1.050 414 K CA 1.971 58.260 56.287 0.004 0.000 0.935 414 K CB -0.136 32.370 32.500 0.011 0.000 0.715 414 K HN 0.570 nan 8.250 nan 0.000 0.439 415 E N 0.720 120.913 120.200 -0.010 0.000 2.085 415 E HA -0.218 4.141 4.350 0.015 0.000 0.194 415 E C 2.103 178.697 176.600 -0.011 0.000 0.994 415 E CA 1.062 57.456 56.400 -0.010 0.000 0.801 415 E CB -0.081 29.608 29.700 -0.017 0.000 0.743 415 E HN 0.361 nan 8.360 nan 0.000 0.453 416 L N 0.528 121.741 121.223 -0.017 0.000 2.046 416 L HA -0.169 4.180 4.340 0.015 0.000 0.208 416 L C 2.505 179.361 176.870 -0.023 0.000 1.077 416 L CA 0.906 55.733 54.840 -0.021 0.000 0.747 416 L CB -0.159 41.890 42.059 -0.016 0.000 0.896 416 L HN 0.335 nan 8.230 nan 0.000 0.432 417 L N -1.110 120.091 121.223 -0.037 0.000 2.131 417 L HA -0.214 4.135 4.340 0.015 0.000 0.210 417 L C 2.441 179.304 176.870 -0.012 0.000 1.092 417 L CA 1.241 56.039 54.840 -0.069 0.000 0.759 417 L CB -0.521 41.447 42.059 -0.150 0.000 0.903 417 L HN 0.260 nan 8.230 nan 0.000 0.435 418 T N -0.586 113.970 114.554 0.003 0.000 2.698 418 T HA -0.150 4.208 4.350 0.015 0.000 0.260 418 T C 1.917 176.648 174.700 0.051 0.000 1.044 418 T CA 1.648 63.764 62.100 0.026 0.000 1.149 418 T CB -0.201 68.680 68.868 0.020 0.000 0.864 418 T HN 0.325 nan 8.240 nan 0.000 0.419 419 V N 0.778 120.718 119.914 0.043 0.000 2.490 419 V HA 0.036 4.165 4.120 0.015 0.000 0.250 419 V C 2.421 178.580 176.094 0.107 0.000 1.061 419 V CA 1.959 64.296 62.300 0.063 0.000 1.064 419 V CB -1.579 30.261 31.823 0.028 0.000 0.670 419 V HN 0.447 nan 8.190 nan 0.000 0.461 420 G N -0.118 108.737 108.800 0.092 0.000 2.511 420 G HA2 -0.374 3.595 3.960 0.015 0.000 0.216 420 G HA3 -0.374 3.595 3.960 0.015 0.000 0.216 420 G C 1.522 176.589 174.900 0.278 0.000 1.218 420 G CA 1.181 46.375 45.100 0.156 0.000 0.788 420 G HN 0.583 nan 8.290 nan 0.000 0.560 421 Q N 0.588 120.518 119.800 0.217 0.000 2.181 421 Q HA -0.067 4.282 4.340 0.015 0.000 0.205 421 Q C 2.297 178.426 176.000 0.214 0.000 0.980 421 Q CA 1.957 57.886 55.803 0.212 0.000 0.862 421 Q CB -0.347 28.435 28.738 0.075 0.000 0.905 421 Q HN 0.702 nan 8.270 nan 0.000 0.429 422 E N -1.379 118.929 120.200 0.180 0.000 2.072 422 E HA -0.213 4.146 4.350 0.015 0.000 0.191 422 E C 1.744 178.472 176.600 0.213 0.000 0.985 422 E CA 1.159 57.656 56.400 0.162 0.000 0.801 422 E CB -0.186 29.592 29.700 0.130 0.000 0.750 422 E HN 0.539 nan 8.360 nan 0.000 0.452 423 H N -0.749 118.412 119.070 0.151 0.000 2.495 423 H HA -0.128 4.437 4.556 0.014 0.000 0.287 423 H C 1.558 176.997 175.328 0.184 0.000 1.033 423 H CA 1.182 57.316 56.048 0.143 0.000 1.307 423 H CB 0.024 29.858 29.762 0.120 0.000 1.401 423 H HN 0.275 nan 8.280 nan 0.000 0.555 424 W N 2.434 123.778 121.300 0.074 0.000 2.407 424 W HA -0.111 4.553 4.660 0.007 0.000 0.305 424 W C 1.833 178.344 176.519 -0.014 0.000 1.196 424 W CA 1.828 59.185 57.345 0.022 0.000 1.311 424 W CB -0.219 29.273 29.460 0.054 0.000 1.135 424 W HN 0.370 nan 8.180 nan 0.000 0.514 425 K N 0.048 120.643 120.400 0.324 0.000 2.442 425 K HA -0.120 4.208 4.320 0.015 0.000 0.198 425 K C 1.873 178.541 176.600 0.114 0.000 1.042 425 K CA 1.022 57.418 56.287 0.181 0.000 0.958 425 K CB -0.196 32.363 32.500 0.099 0.000 0.766 425 K HN -0.094 nan 8.250 nan 0.000 0.474 426 R N 0.530 121.075 120.500 0.075 0.000 2.156 426 R HA 0.176 4.524 4.340 0.015 0.000 0.207 426 R C 1.494 177.779 176.300 -0.026 0.000 1.040 426 R CA 0.790 56.898 56.100 0.013 0.000 1.013 426 R CB -0.407 29.884 30.300 -0.014 0.000 0.931 426 R HN 0.282 nan 8.270 nan 0.000 0.465 427 C N -0.199 119.051 119.300 -0.084 0.000 2.539 427 C HA 0.110 4.579 4.460 0.015 0.000 0.268 427 C C 1.901 176.888 174.990 -0.005 0.000 1.395 427 C CA 1.140 60.101 59.018 -0.095 0.000 1.757 427 C CB -0.666 26.933 27.740 -0.235 0.000 1.851 427 C HN 0.672 nan 8.230 nan 0.000 0.545 428 T N -3.600 110.990 114.554 0.061 0.000 2.975 428 T HA 0.306 4.664 4.350 0.015 0.000 0.257 428 T C 1.213 175.961 174.700 0.079 0.000 1.003 428 T CA 0.908 63.062 62.100 0.091 0.000 0.932 428 T CB 0.257 69.228 68.868 0.173 0.000 1.087 428 T HN 0.397 nan 8.240 nan 0.000 0.512 429 G N 2.495 111.337 108.800 0.069 0.000 2.601 429 G HA2 0.361 4.330 3.960 0.015 0.000 0.214 429 G HA3 0.361 4.330 3.960 0.015 0.000 0.214 429 G C -1.037 173.892 174.900 0.048 0.000 2.067 429 G CA 0.024 45.157 45.100 0.056 0.000 0.774 429 G HN 0.287 nan 8.290 nan 0.000 0.729 430 P HA -0.045 nan 4.420 nan 0.000 0.217 430 P C 2.074 179.390 177.300 0.027 0.000 1.150 430 P CA 0.710 63.827 63.100 0.028 0.000 0.832 430 P CB 0.096 31.809 31.700 0.021 0.000 0.787 431 L N 0.957 122.204 121.223 0.041 0.000 2.017 431 L HA 0.018 4.366 4.340 0.015 0.000 0.208 431 L C -0.712 176.241 176.870 0.139 0.000 1.073 431 L CA 2.348 57.224 54.840 0.062 0.000 0.745 431 L CB -2.370 39.748 42.059 0.097 0.000 0.894 431 L HN -0.025 nan 8.230 nan 0.000 0.432 432 P HA -0.159 nan 4.420 nan 0.000 0.217 432 P C 1.386 178.786 177.300 0.167 0.000 1.150 432 P CA 1.570 64.793 63.100 0.204 0.000 0.832 432 P CB -0.004 31.773 31.700 0.127 0.000 0.787 433 K N -0.277 120.179 120.400 0.094 0.000 2.211 433 K HA -0.130 4.198 4.320 0.015 0.000 0.203 433 K C 1.933 178.556 176.600 0.038 0.000 1.050 433 K CA 1.108 57.432 56.287 0.062 0.000 0.945 433 K CB -0.178 32.343 32.500 0.036 0.000 0.732 433 K HN 0.292 nan 8.250 nan 0.000 0.451 434 E N -0.306 119.891 120.200 -0.004 0.000 2.072 434 E HA -0.154 4.204 4.350 0.015 0.000 0.190 434 E C 1.678 178.225 176.600 -0.089 0.000 0.982 434 E CA 1.107 57.447 56.400 -0.100 0.000 0.803 434 E CB -0.076 29.491 29.700 -0.223 0.000 0.755 434 E HN 0.393 nan 8.360 nan 0.000 0.453 435 Y N 0.842 121.190 120.300 0.080 0.000 2.352 435 Y HA -0.182 4.380 4.550 0.020 0.000 0.292 435 Y C 2.599 178.573 175.900 0.122 0.000 1.136 435 Y CA 0.810 59.000 58.100 0.150 0.000 1.227 435 Y CB 0.090 38.683 38.460 0.223 0.000 0.991 435 Y HN 0.043 nan 8.280 nan 0.000 0.545 436 Q N 1.043 120.976 119.800 0.221 0.000 2.046 436 Q HA -0.150 4.199 4.340 0.015 0.000 0.200 436 Q C 1.805 177.853 176.000 0.080 0.000 0.975 436 Q CA 1.746 57.634 55.803 0.142 0.000 0.836 436 Q CB -0.043 28.757 28.738 0.103 0.000 0.896 436 Q HN 0.313 nan 8.270 nan 0.000 0.428 437 K N -0.331 120.092 120.400 0.038 0.000 2.057 437 K HA -0.056 4.273 4.320 0.015 0.000 0.206 437 K C 2.092 178.675 176.600 -0.029 0.000 1.050 437 K CA 1.347 57.633 56.287 -0.002 0.000 0.935 437 K CB -0.163 32.323 32.500 -0.023 0.000 0.715 437 K HN 0.244 nan 8.250 nan 0.000 0.439 438 I N 0.672 121.205 120.570 -0.060 0.000 2.179 438 I HA -0.215 3.964 4.170 0.015 0.000 0.242 438 I C 2.483 178.534 176.117 -0.110 0.000 1.088 438 I CA 1.470 62.679 61.300 -0.151 0.000 1.357 438 I CB -0.649 37.155 38.000 -0.327 0.000 1.051 438 I HN 0.305 nan 8.210 nan 0.000 0.409 439 G N 0.661 109.464 108.800 0.005 0.000 2.432 439 G HA2 -0.206 3.763 3.960 0.015 0.000 0.219 439 G HA3 -0.206 3.763 3.960 0.015 0.000 0.219 439 G C 1.763 176.694 174.900 0.053 0.000 1.135 439 G CA 0.519 45.678 45.100 0.099 0.000 0.767 439 G HN 0.332 nan 8.290 nan 0.000 0.550 440 K N 0.310 120.727 120.400 0.028 0.000 2.137 440 K HA 0.236 4.565 4.320 0.015 0.000 0.202 440 K C 2.919 179.509 176.600 -0.016 0.000 1.052 440 K CA 0.640 56.934 56.287 0.011 0.000 0.961 440 K CB -0.064 32.443 32.500 0.012 0.000 0.741 440 K HN 0.231 nan 8.250 nan 0.000 0.452 441 A N 1.561 124.362 122.820 -0.032 0.000 1.933 441 A HA -0.130 4.199 4.320 0.015 0.000 0.218 441 A C 2.067 179.608 177.584 -0.072 0.000 1.175 441 A CA 1.246 53.249 52.037 -0.055 0.000 0.628 441 A CB -0.598 18.363 19.000 -0.065 0.000 0.814 441 A HN 0.151 nan 8.150 nan 0.000 0.444 442 L N -1.129 120.059 121.223 -0.058 0.000 2.141 442 L HA -0.213 4.136 4.340 0.015 0.000 0.209 442 L C 2.837 179.671 176.870 -0.060 0.000 1.094 442 L CA 1.318 56.126 54.840 -0.054 0.000 0.763 442 L CB -0.459 41.602 42.059 0.004 0.000 0.908 442 L HN 0.499 nan 8.230 nan 0.000 0.437 443 Q N -0.824 118.956 119.800 -0.033 0.000 2.083 443 Q HA -0.121 4.228 4.340 0.015 0.000 0.198 443 Q C 2.426 178.388 176.000 -0.064 0.000 0.969 443 Q CA 1.534 57.317 55.803 -0.032 0.000 0.838 443 Q CB 0.018 28.754 28.738 -0.003 0.000 0.900 443 Q HN 0.387 nan 8.270 nan 0.000 0.436 444 S N 1.163 116.822 115.700 -0.068 0.000 2.370 444 S HA -0.159 4.320 4.470 0.015 0.000 0.226 444 S C 1.840 176.359 174.600 -0.135 0.000 1.033 444 S CA 0.972 59.127 58.200 -0.075 0.000 1.011 444 S CB -0.277 62.887 63.200 -0.061 0.000 0.852 444 S HN 0.214 nan 8.310 nan 0.000 0.457 445 L N 1.857 122.953 121.223 -0.211 0.000 2.017 445 L HA -0.045 4.303 4.340 0.015 0.000 0.208 445 L C 2.452 178.953 176.870 -0.615 0.000 1.073 445 L CA 1.928 56.511 54.840 -0.428 0.000 0.745 445 L CB -1.033 40.746 42.059 -0.466 0.000 0.894 445 L HN 0.264 nan 8.230 nan 0.000 0.432 446 A N -1.855 120.732 122.820 -0.387 0.000 1.908 446 A HA -0.236 4.093 4.320 0.015 0.000 0.218 446 A C 2.288 179.833 177.584 -0.066 0.000 1.181 446 A CA 2.376 54.286 52.037 -0.213 0.000 0.627 446 A CB -1.227 17.730 19.000 -0.071 0.000 0.818 446 A HN 0.511 nan 8.150 nan 0.000 0.445 447 T N -0.398 114.116 114.554 -0.066 0.000 2.788 447 T HA -0.115 4.244 4.350 0.015 0.000 0.268 447 T C 1.863 176.580 174.700 0.027 0.000 1.044 447 T CA 1.569 63.665 62.100 -0.007 0.000 1.139 447 T CB -0.371 68.487 68.868 -0.016 0.000 0.867 447 T HN 0.180 nan 8.240 nan 0.000 0.454 448 V N 0.766 120.679 119.914 -0.002 0.000 2.358 448 V HA -0.106 4.023 4.120 0.015 0.000 0.246 448 V C 2.064 178.306 176.094 0.246 0.000 1.047 448 V CA 1.574 63.923 62.300 0.082 0.000 1.035 448 V CB -0.779 31.074 31.823 0.050 0.000 0.658 448 V HN 0.559 nan 8.190 nan 0.000 0.452 449 F N 1.140 121.101 119.950 0.019 0.000 2.161 449 F HA -0.220 4.317 4.527 0.016 0.000 0.300 449 F C 2.772 178.590 175.800 0.031 0.000 1.089 449 F CA 1.142 59.156 58.000 0.024 0.000 1.282 449 F CB -0.400 38.616 39.000 0.027 0.000 1.010 449 F HN 0.370 nan 8.300 nan 0.000 0.485 450 S N -0.289 115.547 115.700 0.227 0.000 2.469 450 S HA -0.153 4.325 4.470 0.015 0.000 0.238 450 S C 1.432 176.093 174.600 0.102 0.000 0.998 450 S CA 1.025 59.304 58.200 0.132 0.000 0.957 450 S CB -0.652 62.599 63.200 0.086 0.000 0.764 450 S HN 0.322 nan 8.310 nan 0.000 0.514 451 S N 0.954 116.719 115.700 0.109 0.000 2.583 451 S HA 0.250 4.729 4.470 0.015 0.000 0.239 451 S C 1.374 176.023 174.600 0.081 0.000 0.966 451 S CA 0.091 58.340 58.200 0.080 0.000 0.973 451 S CB -0.071 63.169 63.200 0.067 0.000 0.794 451 S HN 0.625 nan 8.310 nan 0.000 0.463 452 S N 0.766 116.522 115.700 0.093 0.000 2.461 452 S HA 0.311 4.790 4.470 0.015 0.000 0.228 452 S C 1.909 176.563 174.600 0.090 0.000 1.005 452 S CA 0.758 59.003 58.200 0.076 0.000 0.942 452 S CB -0.909 62.322 63.200 0.051 0.000 0.776 452 S HN 1.496 nan 8.310 nan 0.000 0.514 453 G N -0.050 108.804 108.800 0.090 0.000 2.212 453 G HA2 -0.348 3.620 3.960 0.015 0.000 0.266 453 G HA3 -0.348 3.620 3.960 0.015 0.000 0.266 453 G C -0.009 174.954 174.900 0.106 0.000 0.978 453 G CA 0.500 45.647 45.100 0.077 0.000 0.632 453 G HN 0.676 nan 8.290 nan 0.000 0.537 454 Y N 1.609 121.900 120.300 -0.014 0.000 2.357 454 Y HA 0.544 5.103 4.550 0.015 0.000 0.340 454 Y C 0.821 176.710 175.900 -0.018 0.000 1.260 454 Y CA -0.155 57.932 58.100 -0.023 0.000 1.425 454 Y CB 0.681 39.115 38.460 -0.043 0.000 1.326 454 Y HN 0.364 nan 8.280 nan 0.000 0.580 455 Q N 1.279 120.736 119.800 -0.573 0.000 2.205 455 Q HA 0.481 4.830 4.340 0.015 0.000 0.249 455 Q C 0.402 176.245 176.000 -0.262 0.000 0.948 455 Q CA 0.064 55.650 55.803 -0.361 0.000 0.895 455 Q CB 1.205 29.734 28.738 -0.349 0.000 1.249 455 Q HN 0.941 nan 8.270 nan 0.000 0.458 456 G N 0.557 109.283 108.800 -0.123 0.000 2.305 456 G HA2 -0.348 3.620 3.960 0.015 0.000 0.287 456 G HA3 -0.348 3.620 3.960 0.015 0.000 0.287 456 G C 0.446 175.346 174.900 0.000 0.000 1.036 456 G CA 0.751 45.816 45.100 -0.058 0.000 0.887 456 G HN 0.667 nan 8.290 nan 0.000 0.505 457 E N -1.459 118.756 120.200 0.025 0.000 2.413 457 E HA 0.038 4.397 4.350 0.015 0.000 0.203 457 E C 2.387 179.012 176.600 0.041 0.000 0.957 457 E CA 0.601 57.038 56.400 0.062 0.000 0.950 457 E CB 0.166 29.929 29.700 0.106 0.000 0.957 457 E HN 0.395 nan 8.360 nan 0.000 0.497 458 T N 1.634 116.202 114.554 0.022 0.000 2.751 458 T HA -0.227 4.132 4.350 0.015 0.000 0.268 458 T C 1.154 175.848 174.700 -0.009 0.000 1.045 458 T CA 1.584 63.690 62.100 0.010 0.000 1.142 458 T CB -0.293 68.575 68.868 -0.001 0.000 0.851 458 T HN 0.199 nan 8.240 nan 0.000 0.474 459 D N 0.616 121.010 120.400 -0.011 0.000 2.137 459 D HA -0.090 4.559 4.640 0.015 0.000 0.193 459 D C 2.042 178.301 176.300 -0.069 0.000 0.993 459 D CA 0.981 54.962 54.000 -0.031 0.000 0.846 459 D CB -0.557 40.237 40.800 -0.010 0.000 0.990 459 D HN 0.203 nan 8.370 nan 0.000 0.448 460 L N 1.359 122.562 121.223 -0.033 0.000 1.970 460 L HA -0.176 4.173 4.340 0.015 0.000 0.212 460 L C 1.758 178.583 176.870 -0.075 0.000 1.071 460 L CA 1.955 56.763 54.840 -0.052 0.000 0.751 460 L CB -1.040 41.062 42.059 0.072 0.000 0.889 460 L HN 0.123 nan 8.230 nan 0.000 0.432 461 N N -0.736 117.984 118.700 0.033 0.000 2.132 461 N HA -0.256 4.493 4.740 0.015 0.000 0.191 461 N C 1.463 176.958 175.510 -0.025 0.000 1.015 461 N CA 1.336 54.420 53.050 0.056 0.000 0.864 461 N CB -0.266 38.283 38.487 0.103 0.000 1.006 461 N HN 0.516 nan 8.380 nan 0.000 0.430 462 D N 0.620 120.980 120.400 -0.066 0.000 2.117 462 D HA -0.030 4.618 4.640 0.015 0.000 0.198 462 D C 1.956 178.162 176.300 -0.155 0.000 0.982 462 D CA 0.729 54.679 54.000 -0.083 0.000 0.828 462 D CB -0.043 40.711 40.800 -0.076 0.000 0.967 462 D HN 0.246 nan 8.370 nan 0.000 0.464 463 A N 0.705 123.332 122.820 -0.321 0.000 1.933 463 A HA -0.115 4.213 4.320 0.015 0.000 0.218 463 A C 2.377 179.689 177.584 -0.452 0.000 1.175 463 A CA 0.763 52.429 52.037 -0.619 0.000 0.628 463 A CB -0.552 17.601 19.000 -1.412 0.000 0.814 463 A HN 0.240 nan 8.150 nan 0.000 0.444 464 I N -0.830 119.597 120.570 -0.239 0.000 2.286 464 I HA -0.180 3.999 4.170 0.015 0.000 0.245 464 I C 2.494 178.651 176.117 0.067 0.000 1.104 464 I CA 1.608 62.957 61.300 0.083 0.000 1.397 464 I CB -0.605 37.458 38.000 0.106 0.000 1.072 464 I HN 0.219 nan 8.210 nan 0.000 0.417 465 T N 0.226 114.783 114.554 0.006 0.000 2.788 465 T HA -0.140 4.219 4.350 0.015 0.000 0.268 465 T C 1.796 176.517 174.700 0.036 0.000 1.044 465 T CA 1.157 63.266 62.100 0.016 0.000 1.139 465 T CB -0.121 68.746 68.868 -0.001 0.000 0.867 465 T HN 0.258 nan 8.240 nan 0.000 0.454 466 E N 1.075 121.289 120.200 0.024 0.000 2.107 466 E HA 0.085 4.444 4.350 0.015 0.000 0.191 466 E C 2.517 179.179 176.600 0.103 0.000 0.982 466 E CA 0.890 57.316 56.400 0.042 0.000 0.809 466 E CB -0.509 29.198 29.700 0.012 0.000 0.756 466 E HN 0.495 nan 8.360 nan 0.000 0.459 467 A N 1.047 123.976 122.820 0.182 0.000 1.902 467 A HA -0.081 4.247 4.320 0.015 0.000 0.217 467 A C 2.465 180.223 177.584 0.290 0.000 1.181 467 A CA 1.901 54.106 52.037 0.280 0.000 0.623 467 A CB -1.041 18.216 19.000 0.428 0.000 0.818 467 A HN 0.330 nan 8.150 nan 0.000 0.443 468 G N -0.455 108.473 108.800 0.212 0.000 2.422 468 G HA2 -0.215 3.754 3.960 0.015 0.000 0.218 468 G HA3 -0.215 3.754 3.960 0.015 0.000 0.218 468 G C 1.668 176.669 174.900 0.169 0.000 1.146 468 G CA 1.053 46.265 45.100 0.187 0.000 0.769 468 G HN 0.569 nan 8.290 nan 0.000 0.547 469 K N -0.165 120.301 120.400 0.110 0.000 2.148 469 K HA -0.018 4.310 4.320 0.015 0.000 0.204 469 K C 2.709 179.343 176.600 0.056 0.000 1.050 469 K CA 1.278 57.608 56.287 0.072 0.000 0.942 469 K CB -0.136 32.390 32.500 0.043 0.000 0.724 469 K HN 0.194 nan 8.250 nan 0.000 0.446 470 T N 0.306 114.889 114.554 0.048 0.000 2.746 470 T HA -0.139 4.219 4.350 0.015 0.000 0.267 470 T C 1.445 176.070 174.700 -0.125 0.000 1.039 470 T CA 1.204 63.273 62.100 -0.052 0.000 1.142 470 T CB -0.292 68.524 68.868 -0.087 0.000 0.866 470 T HN 0.216 nan 8.240 nan 0.000 0.444 471 Y N 1.537 121.852 120.300 0.025 0.000 2.352 471 Y HA -0.043 4.515 4.550 0.014 0.000 0.292 471 Y C 2.490 178.415 175.900 0.041 0.000 1.136 471 Y CA 0.817 58.942 58.100 0.041 0.000 1.227 471 Y CB -0.131 38.393 38.460 0.107 0.000 0.991 471 Y HN 0.342 nan 8.280 nan 0.000 0.545 472 E N -0.093 120.194 120.200 0.146 0.000 2.072 472 E HA -0.175 4.183 4.350 0.015 0.000 0.190 472 E C 1.825 178.449 176.600 0.040 0.000 0.982 472 E CA 1.118 57.578 56.400 0.100 0.000 0.803 472 E CB -0.051 29.696 29.700 0.079 0.000 0.755 472 E HN 0.609 nan 8.360 nan 0.000 0.453 473 E N 0.595 120.793 120.200 -0.003 0.000 2.150 473 E HA -0.152 4.207 4.350 0.015 0.000 0.193 473 E C 2.082 178.640 176.600 -0.071 0.000 0.985 473 E CA 0.681 57.061 56.400 -0.034 0.000 0.814 473 E CB -0.032 29.637 29.700 -0.052 0.000 0.752 473 E HN 0.292 nan 8.360 nan 0.000 0.466 474 I N 1.246 121.736 120.570 -0.133 0.000 2.252 474 I HA -0.229 3.949 4.170 0.015 0.000 0.245 474 I C 2.601 178.623 176.117 -0.158 0.000 1.102 474 I CA 0.742 61.895 61.300 -0.244 0.000 1.385 474 I CB -0.315 37.396 38.000 -0.481 0.000 1.064 474 I HN 0.071 nan 8.210 nan 0.000 0.414 475 A N 0.381 123.188 122.820 -0.022 0.000 1.873 475 A HA -0.251 4.078 4.320 0.015 0.000 0.218 475 A C 2.489 180.112 177.584 0.065 0.000 1.193 475 A CA 2.534 54.633 52.037 0.104 0.000 0.629 475 A CB -0.906 18.194 19.000 0.165 0.000 0.826 475 A HN 0.399 nan 8.150 nan 0.000 0.447 476 S N -0.704 115.018 115.700 0.037 0.000 2.368 476 S HA -0.132 4.347 4.470 0.015 0.000 0.225 476 S C 1.844 176.456 174.600 0.020 0.000 1.030 476 S CA 1.408 59.625 58.200 0.028 0.000 0.999 476 S CB -0.427 62.784 63.200 0.019 0.000 0.844 476 S HN 0.470 nan 8.310 nan 0.000 0.459 477 L N 1.752 122.983 121.223 0.013 0.000 2.083 477 L HA 0.001 4.350 4.340 0.015 0.000 0.209 477 L C 2.118 179.049 176.870 0.102 0.000 1.083 477 L CA 1.388 56.256 54.840 0.046 0.000 0.752 477 L CB -0.564 41.515 42.059 0.033 0.000 0.899 477 L HN 0.114 nan 8.230 nan 0.000 0.433 478 V N -0.217 119.759 119.914 0.103 0.000 2.358 478 V HA -0.225 3.903 4.120 0.015 0.000 0.246 478 V C 2.670 178.759 176.094 -0.010 0.000 1.047 478 V CA 1.509 63.884 62.300 0.126 0.000 1.035 478 V CB -1.059 30.865 31.823 0.170 0.000 0.658 478 V HN 0.580 nan 8.190 nan 0.000 0.452 479 A N -1.127 121.702 122.820 0.015 0.000 2.119 479 A HA -0.091 4.238 4.320 0.015 0.000 0.217 479 A C 1.977 179.539 177.584 -0.037 0.000 1.153 479 A CA 1.084 53.122 52.037 0.002 0.000 0.692 479 A CB -0.177 18.846 19.000 0.037 0.000 0.799 479 A HN 0.489 nan 8.150 nan 0.000 0.458 480 E N -1.103 119.061 120.200 -0.060 0.000 2.498 480 E HA 0.014 4.373 4.350 0.015 0.000 0.203 480 E C 1.591 178.093 176.600 -0.164 0.000 1.013 480 E CA 0.097 56.450 56.400 -0.077 0.000 0.927 480 E CB 0.469 30.148 29.700 -0.035 0.000 1.012 480 E HN 0.642 nan 8.360 nan 0.000 0.482 481 Q N 1.075 120.703 119.800 -0.287 0.000 2.083 481 Q HA -0.020 4.328 4.340 0.015 0.000 0.198 481 Q C -1.025 174.708 176.000 -0.444 0.000 0.969 481 Q CA 1.457 56.976 55.803 -0.474 0.000 0.838 481 Q CB -0.928 27.198 28.738 -1.020 0.000 0.900 481 Q HN 0.111 nan 8.270 nan 0.000 0.436 482 P HA -0.206 nan 4.420 nan 0.000 0.217 482 P C 0.381 177.318 177.300 -0.604 0.000 1.151 482 P CA 1.831 64.480 63.100 -0.753 0.000 0.849 482 P CB -0.055 30.856 31.700 -1.315 0.000 0.787 483 K N -0.572 119.615 120.400 -0.355 0.000 2.360 483 K HA -0.105 4.224 4.320 0.015 0.000 0.201 483 K C 1.710 178.249 176.600 -0.102 0.000 1.046 483 K CA 1.060 57.226 56.287 -0.202 0.000 0.945 483 K CB -0.144 32.284 32.500 -0.119 0.000 0.750 483 K HN 0.262 nan 8.250 nan 0.000 0.464 484 K N 0.119 120.485 120.400 -0.056 0.000 2.323 484 K HA -0.050 4.279 4.320 0.015 0.000 0.197 484 K C 0.871 177.628 176.600 0.263 0.000 1.043 484 K CA 1.262 57.624 56.287 0.124 0.000 0.997 484 K CB 0.384 32.892 32.500 0.013 0.000 0.807 484 K HN 0.217 nan 8.250 nan 0.000 0.497 485 D N -0.472 120.003 120.400 0.125 0.000 3.081 485 D HA -0.086 4.563 4.640 0.015 0.000 0.243 485 D C 1.629 178.157 176.300 0.381 0.000 1.388 485 D CA -0.336 53.826 54.000 0.270 0.000 1.245 485 D CB -0.676 40.116 40.800 -0.012 0.000 1.319 485 D HN -0.093 nan 8.370 nan 0.000 0.377 486 L N 0.967 122.301 121.223 0.184 0.000 2.043 486 L HA -0.120 4.229 4.340 0.015 0.000 0.212 486 L C 2.417 179.279 176.870 -0.013 0.000 1.075 486 L CA 2.159 57.037 54.840 0.062 0.000 0.752 486 L CB -1.088 40.859 42.059 -0.186 0.000 0.891 486 L HN 0.306 nan 8.230 nan 0.000 0.432 487 H N -1.015 117.896 119.070 -0.265 0.000 2.321 487 H HA -0.276 4.288 4.556 0.013 0.000 0.295 487 H C 1.879 177.148 175.328 -0.098 0.000 1.102 487 H CA 2.677 58.687 56.048 -0.064 0.000 1.266 487 H CB -0.619 28.979 29.762 -0.273 0.000 1.363 487 H HN 0.440 nan 8.280 nan 0.000 0.492 488 F N -0.771 119.142 119.950 -0.062 0.000 2.186 488 F HA -0.081 4.455 4.527 0.016 0.000 0.299 488 F C 2.472 178.209 175.800 -0.106 0.000 1.090 488 F CA 0.720 58.645 58.000 -0.125 0.000 1.307 488 F CB -0.458 38.542 39.000 0.001 0.000 1.019 488 F HN 0.219 nan 8.300 nan 0.000 0.489 489 L N -0.259 121.010 121.223 0.076 0.000 2.046 489 L HA -0.209 4.140 4.340 0.015 0.000 0.208 489 L C 2.188 179.020 176.870 -0.062 0.000 1.077 489 L CA 1.730 56.529 54.840 -0.069 0.000 0.747 489 L CB -0.576 41.324 42.059 -0.264 0.000 0.896 489 L HN 0.044 nan 8.230 nan 0.000 0.432 490 M N -1.052 118.545 119.600 -0.005 0.000 2.132 490 M HA -0.132 4.357 4.480 0.015 0.000 0.263 490 M C 2.172 178.509 176.300 0.061 0.000 1.065 490 M CA 1.322 56.641 55.300 0.032 0.000 1.122 490 M CB -1.199 31.527 32.600 0.210 0.000 1.365 490 M HN 0.275 nan 8.290 nan 0.000 0.411 491 E N -0.244 119.966 120.200 0.016 0.000 2.077 491 E HA -0.198 4.161 4.350 0.015 0.000 0.193 491 E C 2.258 178.932 176.600 0.123 0.000 0.989 491 E CA 1.240 57.678 56.400 0.064 0.000 0.800 491 E CB -0.635 29.002 29.700 -0.105 0.000 0.746 491 E HN 0.583 nan 8.360 nan 0.000 0.452 492 C N 1.366 120.702 119.300 0.059 0.000 2.413 492 C HA -0.150 4.319 4.460 0.015 0.000 0.276 492 C C 2.319 177.410 174.990 0.168 0.000 1.248 492 C CA 1.321 60.377 59.018 0.064 0.000 1.742 492 C CB -1.266 26.377 27.740 -0.162 0.000 2.017 492 C HN 0.399 nan 8.230 nan 0.000 0.481 493 N N -0.699 118.046 118.700 0.076 0.000 2.244 493 N HA -0.103 4.646 4.740 0.015 0.000 0.183 493 N C 1.831 177.449 175.510 0.180 0.000 1.016 493 N CA 1.250 54.391 53.050 0.152 0.000 0.866 493 N CB -0.331 38.177 38.487 0.035 0.000 0.980 493 N HN 0.625 nan 8.380 nan 0.000 0.430 494 H N 0.645 119.805 119.070 0.150 0.000 2.321 494 H HA -0.088 4.476 4.556 0.013 0.000 0.300 494 H C 1.852 177.277 175.328 0.162 0.000 1.087 494 H CA 1.232 57.356 56.048 0.126 0.000 1.319 494 H CB -0.080 29.724 29.762 0.069 0.000 1.379 494 H HN 0.416 nan 8.280 nan 0.000 0.501 495 E N -0.043 120.346 120.200 0.316 0.000 2.110 495 E HA -0.185 4.173 4.350 0.015 0.000 0.193 495 E C 1.680 178.484 176.600 0.341 0.000 0.988 495 E CA 0.793 57.349 56.400 0.260 0.000 0.804 495 E CB -0.051 29.796 29.700 0.245 0.000 0.745 495 E HN 0.399 nan 8.360 nan 0.000 0.458 496 Y N 0.681 121.220 120.300 0.399 0.000 2.373 496 Y HA -0.072 4.486 4.550 0.014 0.000 0.293 496 Y C 2.301 178.455 175.900 0.423 0.000 1.129 496 Y CA 1.181 59.566 58.100 0.476 0.000 1.226 496 Y CB 0.095 38.777 38.460 0.370 0.000 1.000 496 Y HN -0.057 nan 8.280 nan 0.000 0.549 497 K N -0.041 120.600 120.400 0.402 0.000 2.057 497 K HA -0.118 4.211 4.320 0.015 0.000 0.206 497 K C 2.321 179.079 176.600 0.264 0.000 1.050 497 K CA 1.116 57.577 56.287 0.290 0.000 0.935 497 K CB -0.552 32.075 32.500 0.212 0.000 0.715 497 K HN 0.418 nan 8.250 nan 0.000 0.439 498 G N 0.736 109.670 108.800 0.223 0.000 2.459 498 G HA2 -0.258 3.711 3.960 0.015 0.000 0.217 498 G HA3 -0.258 3.711 3.960 0.015 0.000 0.217 498 G C 1.359 176.330 174.900 0.118 0.000 1.183 498 G CA 0.807 45.970 45.100 0.105 0.000 0.776 498 G HN 0.243 nan 8.290 nan 0.000 0.552 499 F N 0.547 120.607 119.950 0.183 0.000 2.075 499 F HA 0.034 4.569 4.527 0.014 0.000 0.297 499 F C 2.679 178.709 175.800 0.383 0.000 1.113 499 F CA 0.907 59.061 58.000 0.257 0.000 1.218 499 F CB -0.369 38.820 39.000 0.316 0.000 0.984 499 F HN -0.001 nan 8.300 nan 0.000 0.472 500 L N -0.495 121.092 121.223 0.607 0.000 2.191 500 L HA -0.144 4.205 4.340 0.015 0.000 0.212 500 L C 2.580 179.678 176.870 0.380 0.000 1.103 500 L CA 1.111 56.246 54.840 0.492 0.000 0.769 500 L CB -1.161 41.086 42.059 0.313 0.000 0.908 500 L HN 0.253 nan 8.230 nan 0.000 0.438 501 G N -1.540 107.427 108.800 0.278 0.000 2.559 501 G HA2 -0.173 3.796 3.960 0.015 0.000 0.216 501 G HA3 -0.173 3.796 3.960 0.015 0.000 0.216 501 G C 1.397 176.391 174.900 0.157 0.000 1.126 501 G CA 0.549 45.761 45.100 0.186 0.000 0.778 501 G HN 0.424 nan 8.290 nan 0.000 0.543 502 C N -0.403 118.991 119.300 0.157 0.000 2.533 502 C HA 0.282 4.750 4.460 0.015 0.000 0.272 502 C C 2.253 177.210 174.990 -0.055 0.000 1.371 502 C CA -0.322 58.709 59.018 0.021 0.000 1.758 502 C CB -1.067 26.631 27.740 -0.070 0.000 1.972 502 C HN 0.439 nan 8.230 nan 0.000 0.522 503 F N 1.779 121.765 119.950 0.060 0.000 2.234 503 F HA -0.007 4.529 4.527 0.014 0.000 0.299 503 F C -0.147 175.677 175.800 0.039 0.000 1.087 503 F CA 1.368 59.389 58.000 0.034 0.000 1.340 503 F CB -1.946 37.048 39.000 -0.009 0.000 1.031 503 F HN 0.172 nan 8.300 nan 0.000 0.500 504 P HA -0.161 nan 4.420 nan 0.000 0.216 504 P C 1.028 178.387 177.300 0.098 0.000 1.153 504 P CA 1.742 64.919 63.100 0.128 0.000 0.858 504 P CB 0.024 31.784 31.700 0.100 0.000 0.789 505 D N -1.287 119.157 120.400 0.074 0.000 2.183 505 D HA -0.031 4.617 4.640 0.015 0.000 0.203 505 D C 1.970 178.315 176.300 0.074 0.000 0.969 505 D CA 0.806 54.841 54.000 0.058 0.000 0.842 505 D CB -0.509 40.311 40.800 0.032 0.000 0.957 505 D HN 0.194 nan 8.370 nan 0.000 0.484 506 I N 0.500 121.106 120.570 0.059 0.000 2.315 506 I HA -0.177 4.001 4.170 0.015 0.000 0.248 506 I C 2.165 178.415 176.117 0.221 0.000 1.117 506 I CA 0.678 62.048 61.300 0.116 0.000 1.404 506 I CB -0.044 37.938 38.000 -0.030 0.000 1.071 506 I HN -0.064 nan 8.210 nan 0.000 0.419 507 I N 0.587 121.257 120.570 0.167 0.000 2.353 507 I HA -0.145 4.034 4.170 0.015 0.000 0.248 507 I C 2.679 178.889 176.117 0.155 0.000 1.119 507 I CA 1.331 62.727 61.300 0.160 0.000 1.417 507 I CB -0.843 37.239 38.000 0.137 0.000 1.078 507 I HN 0.216 nan 8.210 nan 0.000 0.421 508 G N 0.520 109.394 108.800 0.122 0.000 2.440 508 G HA2 -0.243 3.725 3.960 0.015 0.000 0.218 508 G HA3 -0.243 3.725 3.960 0.015 0.000 0.218 508 G C 1.677 176.634 174.900 0.095 0.000 1.154 508 G CA 1.556 46.712 45.100 0.093 0.000 0.767 508 G HN 0.288 nan 8.290 nan 0.000 0.552 509 T N -0.031 114.592 114.554 0.115 0.000 2.746 509 T HA -0.074 4.284 4.350 0.015 0.000 0.267 509 T C 2.055 176.782 174.700 0.045 0.000 1.039 509 T CA 1.178 63.327 62.100 0.082 0.000 1.142 509 T CB -0.356 68.573 68.868 0.101 0.000 0.866 509 T HN 0.404 nan 8.240 nan 0.000 0.444 510 H N 0.857 119.948 119.070 0.035 0.000 2.357 510 H HA 0.069 4.634 4.556 0.015 0.000 0.301 510 H C 2.480 177.807 175.328 -0.002 0.000 1.082 510 H CA 1.137 57.182 56.048 -0.005 0.000 1.342 510 H CB 0.076 29.838 29.762 0.000 0.000 1.389 510 H HN 0.307 nan 8.280 nan 0.000 0.511 511 K N 0.126 120.609 120.400 0.139 0.000 2.057 511 K HA -0.097 4.232 4.320 0.015 0.000 0.207 511 K C 2.435 179.062 176.600 0.046 0.000 1.049 511 K CA 0.986 57.319 56.287 0.077 0.000 0.931 511 K CB -0.222 32.319 32.500 0.068 0.000 0.714 511 K HN 0.236 nan 8.250 nan 0.000 0.440 512 G N 0.744 109.570 108.800 0.043 0.000 2.442 512 G HA2 -0.273 3.695 3.960 0.015 0.000 0.219 512 G HA3 -0.273 3.695 3.960 0.015 0.000 0.219 512 G C 1.537 176.444 174.900 0.012 0.000 1.141 512 G CA 1.023 46.139 45.100 0.026 0.000 0.763 512 G HN 0.376 nan 8.290 nan 0.000 0.554 513 A N 0.762 123.581 122.820 -0.002 0.000 1.898 513 A HA 0.103 4.432 4.320 0.015 0.000 0.216 513 A C 2.373 179.949 177.584 -0.013 0.000 1.181 513 A CA 1.177 53.202 52.037 -0.020 0.000 0.620 513 A CB -0.300 18.654 19.000 -0.078 0.000 0.819 513 A HN 0.376 nan 8.150 nan 0.000 0.442 514 I N -0.356 120.212 120.570 -0.002 0.000 2.286 514 I HA -0.199 3.979 4.170 0.015 0.000 0.248 514 I C 2.374 178.491 176.117 0.001 0.000 1.115 514 I CA 1.060 62.361 61.300 0.000 0.000 1.392 514 I CB -0.362 37.645 38.000 0.012 0.000 1.065 514 I HN 0.247 nan 8.210 nan 0.000 0.418 515 E N 1.226 121.429 120.200 0.006 0.000 2.051 515 E HA -0.184 4.175 4.350 0.015 0.000 0.192 515 E C 2.157 178.757 176.600 -0.000 0.000 0.991 515 E CA 1.065 57.468 56.400 0.005 0.000 0.799 515 E CB -0.238 29.467 29.700 0.009 0.000 0.748 515 E HN 0.383 nan 8.360 nan 0.000 0.449 516 K N 0.586 120.985 120.400 -0.002 0.000 2.032 516 K HA -0.089 4.240 4.320 0.015 0.000 0.209 516 K C 2.315 178.908 176.600 -0.012 0.000 1.048 516 K CA 0.786 57.069 56.287 -0.006 0.000 0.927 516 K CB -0.742 31.754 32.500 -0.006 0.000 0.712 516 K HN 0.049 nan 8.250 nan 0.000 0.441 517 V N 1.577 121.482 119.914 -0.015 0.000 2.407 517 V HA -0.195 3.934 4.120 0.015 0.000 0.248 517 V C 2.147 178.233 176.094 -0.013 0.000 1.055 517 V CA 1.521 63.810 62.300 -0.018 0.000 1.049 517 V CB -0.414 31.397 31.823 -0.021 0.000 0.662 517 V HN 0.317 nan 8.190 nan 0.000 0.455 518 K N -0.379 120.016 120.400 -0.009 0.000 2.585 518 K HA -0.124 4.205 4.320 0.015 0.000 0.194 518 K C 1.421 178.017 176.600 -0.006 0.000 1.037 518 K CA 0.890 57.173 56.287 -0.006 0.000 0.964 518 K CB -0.021 32.477 32.500 -0.003 0.000 0.787 518 K HN 0.606 nan 8.250 nan 0.000 0.488 519 E N -1.337 118.859 120.200 -0.008 0.000 2.562 519 E HA -0.023 4.336 4.350 0.015 0.000 0.214 519 E C 1.359 177.954 176.600 -0.009 0.000 0.979 519 E CA 0.060 56.456 56.400 -0.007 0.000 1.002 519 E CB 0.765 30.462 29.700 -0.006 0.000 1.048 519 E HN 0.203 nan 8.360 nan 0.000 0.488 520 S N 1.129 116.822 115.700 -0.012 0.000 2.382 520 S HA -0.217 4.262 4.470 0.015 0.000 0.228 520 S C 1.523 176.116 174.600 -0.012 0.000 1.027 520 S CA 1.210 59.401 58.200 -0.015 0.000 0.991 520 S CB -0.130 63.059 63.200 -0.018 0.000 0.823 520 S HN 0.109 nan 8.310 nan 0.000 0.469 521 D N 1.895 122.290 120.400 -0.010 0.000 2.097 521 D HA -0.103 4.546 4.640 0.015 0.000 0.195 521 D C 1.953 178.249 176.300 -0.007 0.000 0.989 521 D CA 1.431 55.426 54.000 -0.008 0.000 0.827 521 D CB -0.364 40.432 40.800 -0.007 0.000 0.966 521 D HN 0.582 nan 8.370 nan 0.000 0.456 522 K N 0.770 121.167 120.400 -0.006 0.000 2.063 522 K HA -0.132 4.197 4.320 0.015 0.000 0.208 522 K C 2.355 178.951 176.600 -0.006 0.000 1.048 522 K CA 0.813 57.096 56.287 -0.006 0.000 0.928 522 K CB -0.185 32.313 32.500 -0.005 0.000 0.713 522 K HN 0.086 nan 8.250 nan 0.000 0.442 523 L N 0.485 121.704 121.223 -0.008 0.000 2.083 523 L HA -0.170 4.179 4.340 0.015 0.000 0.209 523 L C 2.341 179.206 176.870 -0.009 0.000 1.083 523 L CA 0.768 55.603 54.840 -0.009 0.000 0.752 523 L CB -0.270 41.782 42.059 -0.011 0.000 0.899 523 L HN 0.052 nan 8.230 nan 0.000 0.433 524 V N -0.240 119.668 119.914 -0.009 0.000 2.453 524 V HA -0.194 3.935 4.120 0.015 0.000 0.247 524 V C 2.690 178.779 176.094 -0.007 0.000 1.048 524 V CA 1.567 63.862 62.300 -0.009 0.000 1.049 524 V CB -0.673 31.144 31.823 -0.009 0.000 0.672 524 V HN 0.446 nan 8.190 nan 0.000 0.457 525 A N 0.849 123.666 122.820 -0.006 0.000 1.877 525 A HA -0.194 4.134 4.320 0.015 0.000 0.216 525 A C 2.284 179.865 177.584 -0.005 0.000 1.186 525 A CA 2.262 54.296 52.037 -0.005 0.000 0.620 525 A CB -0.905 18.092 19.000 -0.005 0.000 0.822 525 A HN 0.607 nan 8.150 nan 0.000 0.443 526 T N -3.722 110.829 114.554 -0.005 0.000 3.272 526 T HA 0.268 4.627 4.350 0.015 0.000 0.250 526 T C 0.613 175.310 174.700 -0.005 0.000 1.082 526 T CA 0.806 62.903 62.100 -0.005 0.000 0.968 526 T CB -0.425 68.440 68.868 -0.004 0.000 1.015 526 T HN 0.566 nan 8.240 nan 0.000 0.563 527 S N 0.159 115.855 115.700 -0.006 0.000 3.358 527 S HA -0.201 4.277 4.470 0.015 0.000 0.309 527 S C 1.212 175.808 174.600 -0.007 0.000 1.247 527 S CA 1.131 59.328 58.200 -0.006 0.000 0.961 527 S CB -1.411 61.786 63.200 -0.005 0.000 1.074 527 S HN 0.560 nan 8.310 nan 0.000 0.625 528 K N 0.976 121.372 120.400 -0.007 0.000 2.283 528 K HA 0.183 4.511 4.320 0.015 0.000 0.202 528 K C 0.834 177.428 176.600 -0.010 0.000 1.048 528 K CA 1.433 57.715 56.287 -0.008 0.000 0.948 528 K CB 0.018 32.514 32.500 -0.008 0.000 0.742 528 K HN 0.873 nan 8.250 nan 0.000 0.458 529 I N -4.350 116.213 120.570 -0.011 0.000 3.102 529 I HA 0.384 4.563 4.170 0.015 0.000 0.310 529 I C -0.270 175.839 176.117 -0.013 0.000 1.246 529 I CA -1.100 60.192 61.300 -0.014 0.000 0.979 529 I CB 2.046 40.035 38.000 -0.017 0.000 1.267 529 I HN -0.103 nan 8.210 nan 0.000 0.451 530 T N 0.360 114.905 114.554 -0.014 0.000 2.862 530 T HA 0.342 4.700 4.350 0.015 0.000 0.276 530 T C 0.739 175.431 174.700 -0.014 0.000 0.974 530 T CA -0.515 61.578 62.100 -0.012 0.000 0.966 530 T CB 1.454 70.315 68.868 -0.012 0.000 1.072 530 T HN 0.710 nan 8.240 nan 0.000 0.538 531 L N 0.454 121.670 121.223 -0.011 0.000 2.141 531 L HA 0.057 4.406 4.340 0.015 0.000 0.209 531 L C 2.833 179.695 176.870 -0.013 0.000 1.094 531 L CA 1.697 56.530 54.840 -0.011 0.000 0.763 531 L CB -0.943 41.111 42.059 -0.008 0.000 0.908 531 L HN 0.889 nan 8.230 nan 0.000 0.437 532 Q N -0.295 119.496 119.800 -0.014 0.000 2.046 532 Q HA -0.212 4.137 4.340 0.015 0.000 0.200 532 Q C 1.823 177.810 176.000 -0.023 0.000 0.975 532 Q CA 2.157 57.951 55.803 -0.016 0.000 0.836 532 Q CB -0.240 28.489 28.738 -0.014 0.000 0.896 532 Q HN 0.508 nan 8.270 nan 0.000 0.428 533 D N 0.129 120.514 120.400 -0.025 0.000 2.123 533 D HA -0.204 4.445 4.640 0.015 0.000 0.196 533 D C 1.581 177.858 176.300 -0.038 0.000 0.992 533 D CA 1.393 55.372 54.000 -0.035 0.000 0.833 533 D CB -0.221 40.560 40.800 -0.031 0.000 0.954 533 D HN 0.395 nan 8.370 nan 0.000 0.455 534 K N 0.866 121.249 120.400 -0.029 0.000 2.057 534 K HA -0.177 4.152 4.320 0.015 0.000 0.207 534 K C 2.027 178.610 176.600 -0.029 0.000 1.049 534 K CA 1.129 57.400 56.287 -0.028 0.000 0.931 534 K CB 0.062 32.550 32.500 -0.020 0.000 0.714 534 K HN 0.138 nan 8.250 nan 0.000 0.440 535 Q N 0.075 119.860 119.800 -0.024 0.000 2.119 535 Q HA -0.098 4.251 4.340 0.015 0.000 0.201 535 Q C 1.913 177.896 176.000 -0.029 0.000 0.972 535 Q CA 1.180 56.971 55.803 -0.020 0.000 0.847 535 Q CB -0.095 28.636 28.738 -0.013 0.000 0.903 535 Q HN 0.362 nan 8.270 nan 0.000 0.433 536 N N 0.640 119.315 118.700 -0.042 0.000 2.149 536 N HA -0.128 4.620 4.740 0.015 0.000 0.188 536 N C 1.727 177.181 175.510 -0.093 0.000 1.019 536 N CA 1.300 54.312 53.050 -0.063 0.000 0.857 536 N CB -0.152 38.289 38.487 -0.076 0.000 0.997 536 N HN 0.303 nan 8.380 nan 0.000 0.426 537 M N 0.113 119.660 119.600 -0.088 0.000 2.067 537 M HA -0.120 4.368 4.480 0.015 0.000 0.260 537 M C 2.130 178.390 176.300 -0.067 0.000 1.069 537 M CA 1.200 56.441 55.300 -0.098 0.000 1.117 537 M CB -0.427 32.132 32.600 -0.070 0.000 1.334 537 M HN -0.104 nan 8.290 nan 0.000 0.407 538 V N 0.756 120.646 119.914 -0.041 0.000 2.392 538 V HA -0.277 3.852 4.120 0.015 0.000 0.249 538 V C 2.174 178.265 176.094 -0.006 0.000 1.059 538 V CA 1.847 64.135 62.300 -0.021 0.000 1.051 538 V CB -0.760 31.055 31.823 -0.013 0.000 0.658 538 V HN 0.464 nan 8.190 nan 0.000 0.455 539 K N -0.215 120.181 120.400 -0.007 0.000 2.062 539 K HA -0.078 4.250 4.320 0.015 0.000 0.205 539 K C 2.381 179.006 176.600 0.041 0.000 1.051 539 K CA 1.156 57.456 56.287 0.022 0.000 0.941 539 K CB -0.231 32.278 32.500 0.014 0.000 0.719 539 K HN 0.379 nan 8.250 nan 0.000 0.440 540 R N 0.513 121.006 120.500 -0.011 0.000 2.075 540 R HA -0.063 4.285 4.340 0.015 0.000 0.232 540 R C 2.364 178.725 176.300 0.103 0.000 1.126 540 R CA 0.933 57.047 56.100 0.024 0.000 0.963 540 R CB -0.503 29.601 30.300 -0.327 0.000 0.858 540 R HN 0.034 nan 8.270 nan 0.000 0.435 541 V N 0.540 120.464 119.914 0.016 0.000 2.626 541 V HA -0.227 3.902 4.120 0.015 0.000 0.252 541 V C 2.295 178.382 176.094 -0.011 0.000 1.067 541 V CA 2.118 64.409 62.300 -0.015 0.000 1.081 541 V CB 0.003 31.808 31.823 -0.031 0.000 0.686 541 V HN 0.347 nan 8.190 nan 0.000 0.468 542 S N -0.405 115.312 115.700 0.029 0.000 2.368 542 S HA -0.149 4.330 4.470 0.015 0.000 0.225 542 S C 1.879 176.563 174.600 0.140 0.000 1.030 542 S CA 1.927 60.155 58.200 0.046 0.000 0.999 542 S CB -0.442 62.816 63.200 0.096 0.000 0.844 542 S HN 0.623 nan 8.310 nan 0.000 0.459 543 I N 1.110 121.801 120.570 0.201 0.000 2.226 543 I HA -0.217 3.962 4.170 0.015 0.000 0.245 543 I C 2.577 178.801 176.117 0.179 0.000 1.100 543 I CA 1.428 62.896 61.300 0.280 0.000 1.374 543 I CB -0.320 37.844 38.000 0.274 0.000 1.057 543 I HN 0.387 nan 8.210 nan 0.000 0.413 544 M N -0.404 119.145 119.600 -0.084 0.000 2.108 544 M HA -0.240 4.248 4.480 0.015 0.000 0.261 544 M C 2.572 178.905 176.300 0.056 0.000 1.066 544 M CA 1.852 56.881 55.300 -0.452 0.000 1.107 544 M CB -0.480 31.595 32.600 -0.875 0.000 1.356 544 M HN 0.211 nan 8.290 nan 0.000 0.406 545 S N -0.366 115.353 115.700 0.032 0.000 2.368 545 S HA -0.170 4.309 4.470 0.015 0.000 0.225 545 S C 1.784 176.360 174.600 -0.041 0.000 1.030 545 S CA 1.309 59.501 58.200 -0.014 0.000 0.999 545 S CB -0.358 62.754 63.200 -0.147 0.000 0.844 545 S HN 0.489 nan 8.310 nan 0.000 0.459 546 Y N 1.346 121.666 120.300 0.034 0.000 2.181 546 Y HA -0.083 4.475 4.550 0.015 0.000 0.288 546 Y C 2.739 178.612 175.900 -0.045 0.000 1.146 546 Y CA 1.002 59.100 58.100 -0.003 0.000 1.164 546 Y CB -0.440 38.031 38.460 0.019 0.000 0.982 546 Y HN 0.411 nan 8.280 nan 0.000 0.515 547 A N -0.414 122.554 122.820 0.246 0.000 1.930 547 A HA -0.174 4.154 4.320 0.015 0.000 0.217 547 A C 2.077 179.751 177.584 0.150 0.000 1.175 547 A CA 1.450 53.625 52.037 0.230 0.000 0.627 547 A CB -0.931 18.475 19.000 0.676 0.000 0.815 547 A HN 0.428 nan 8.150 nan 0.000 0.443 548 L N -0.038 121.294 121.223 0.180 0.000 2.017 548 L HA -0.190 4.158 4.340 0.015 0.000 0.208 548 L C 2.418 179.284 176.870 -0.007 0.000 1.073 548 L CA 2.334 57.200 54.840 0.044 0.000 0.745 548 L CB -0.822 41.104 42.059 -0.222 0.000 0.894 548 L HN 0.507 nan 8.230 nan 0.000 0.432 549 Q N -0.954 118.819 119.800 -0.045 0.000 2.167 549 Q HA -0.109 4.240 4.340 0.015 0.000 0.202 549 Q C 2.205 178.141 176.000 -0.107 0.000 0.970 549 Q CA 1.418 57.188 55.803 -0.056 0.000 0.855 549 Q CB -0.285 28.420 28.738 -0.054 0.000 0.911 549 Q HN 0.684 nan 8.270 nan 0.000 0.438 550 A N 0.809 123.455 122.820 -0.290 0.000 1.929 550 A HA -0.192 4.136 4.320 0.015 0.000 0.216 550 A C 1.945 179.215 177.584 -0.524 0.000 1.176 550 A CA 1.496 53.152 52.037 -0.634 0.000 0.628 550 A CB -0.286 17.849 19.000 -1.441 0.000 0.816 550 A HN 0.234 nan 8.150 nan 0.000 0.444 551 E N -0.709 119.376 120.200 -0.193 0.000 2.106 551 E HA -0.153 4.206 4.350 0.015 0.000 0.192 551 E C 1.770 178.554 176.600 0.306 0.000 0.984 551 E CA 1.400 58.006 56.400 0.344 0.000 0.806 551 E CB -0.332 29.645 29.700 0.462 0.000 0.750 551 E HN 0.356 nan 8.360 nan 0.000 0.458 552 M N 0.407 120.098 119.600 0.151 0.000 2.296 552 M HA -0.029 4.460 4.480 0.015 0.000 0.265 552 M C 1.630 178.010 176.300 0.133 0.000 1.064 552 M CA 1.210 56.556 55.300 0.076 0.000 1.109 552 M CB -0.552 32.053 32.600 0.007 0.000 1.396 552 M HN 0.109 nan 8.290 nan 0.000 0.430 553 N N -1.497 117.292 118.700 0.148 0.000 2.171 553 N HA -0.173 4.575 4.740 0.015 0.000 0.184 553 N C 1.765 177.422 175.510 0.246 0.000 1.021 553 N CA 1.099 54.258 53.050 0.181 0.000 0.854 553 N CB -0.111 38.453 38.487 0.127 0.000 0.994 553 N HN 0.452 nan 8.380 nan 0.000 0.426 554 H N -0.885 118.311 119.070 0.209 0.000 2.353 554 H HA -0.086 4.478 4.556 0.015 0.000 0.300 554 H C 1.756 177.205 175.328 0.202 0.000 1.090 554 H CA 1.743 57.945 56.048 0.257 0.000 1.327 554 H CB -0.468 29.491 29.762 0.329 0.000 1.383 554 H HN 0.303 nan 8.280 nan 0.000 0.508 555 F N 0.303 120.265 119.950 0.021 0.000 2.075 555 F HA -0.219 4.316 4.527 0.014 0.000 0.297 555 F C 2.470 178.220 175.800 -0.082 0.000 1.113 555 F CA 1.901 59.848 58.000 -0.089 0.000 1.218 555 F CB -0.447 38.527 39.000 -0.044 0.000 0.984 555 F HN 0.257 nan 8.300 nan 0.000 0.472 556 H N -0.653 118.517 119.070 0.166 0.000 2.319 556 H HA -0.157 4.407 4.556 0.014 0.000 0.299 556 H C 2.651 177.920 175.328 -0.099 0.000 1.092 556 H CA 1.549 57.584 56.048 -0.022 0.000 1.302 556 H CB -1.002 28.724 29.762 -0.060 0.000 1.373 556 H HN 0.369 nan 8.280 nan 0.000 0.497 557 S N 0.643 116.381 115.700 0.064 0.000 2.359 557 S HA -0.182 4.296 4.470 0.015 0.000 0.223 557 S C 1.967 176.552 174.600 -0.026 0.000 1.039 557 S CA 1.576 59.783 58.200 0.012 0.000 1.042 557 S CB -0.085 63.118 63.200 0.005 0.000 0.915 557 S HN 0.449 nan 8.310 nan 0.000 0.439 558 N N 0.876 119.502 118.700 -0.124 0.000 2.270 558 N HA -0.072 4.677 4.740 0.015 0.000 0.181 558 N C 2.034 177.552 175.510 0.013 0.000 1.016 558 N CA 0.931 53.929 53.050 -0.086 0.000 0.870 558 N CB -0.412 37.922 38.487 -0.255 0.000 0.979 558 N HN 0.565 nan 8.380 nan 0.000 0.431 559 R N 1.329 121.765 120.500 -0.107 0.000 2.073 559 R HA -0.019 4.330 4.340 0.015 0.000 0.234 559 R C 2.204 178.501 176.300 -0.005 0.000 1.134 559 R CA 0.951 56.976 56.100 -0.124 0.000 0.952 559 R CB -0.241 29.859 30.300 -0.334 0.000 0.850 559 R HN 0.103 nan 8.270 nan 0.000 0.433 560 I N 0.015 120.585 120.570 0.000 0.000 2.179 560 I HA -0.305 3.874 4.170 0.015 0.000 0.242 560 I C 2.304 178.454 176.117 0.054 0.000 1.088 560 I CA 1.473 62.785 61.300 0.020 0.000 1.357 560 I CB -0.444 37.564 38.000 0.014 0.000 1.051 560 I HN 0.270 nan 8.210 nan 0.000 0.409 561 Y N 1.962 122.248 120.300 -0.023 0.000 2.145 561 Y HA -0.305 4.255 4.550 0.015 0.000 0.286 561 Y C 2.195 178.085 175.900 -0.015 0.000 1.145 561 Y CA 1.842 59.930 58.100 -0.020 0.000 1.148 561 Y CB -0.299 38.141 38.460 -0.033 0.000 0.981 561 Y HN 0.206 nan 8.280 nan 0.000 0.507 562 D N -0.859 119.531 120.400 -0.016 0.000 2.117 562 D HA -0.202 4.447 4.640 0.015 0.000 0.197 562 D C 1.899 178.040 176.300 -0.265 0.000 0.987 562 D CA 1.653 55.581 54.000 -0.122 0.000 0.829 562 D CB -0.614 40.223 40.800 0.062 0.000 0.961 562 D HN 0.445 nan 8.370 nan 0.000 0.460 563 Y N 0.612 120.781 120.300 -0.219 0.000 2.337 563 Y HA -0.070 4.488 4.550 0.013 0.000 0.293 563 Y C 2.187 177.986 175.900 -0.168 0.000 1.123 563 Y CA 0.880 58.859 58.100 -0.202 0.000 1.201 563 Y CB -0.311 38.013 38.460 -0.226 0.000 1.011 563 Y HN -0.047 nan 8.280 nan 0.000 0.545 564 N N -0.518 118.144 118.700 -0.064 0.000 2.142 564 N HA -0.169 4.580 4.740 0.015 0.000 0.186 564 N C 1.808 177.219 175.510 -0.164 0.000 1.023 564 N CA 1.692 54.683 53.050 -0.099 0.000 0.852 564 N CB -0.106 38.312 38.487 -0.115 0.000 0.998 564 N HN 0.058 nan 8.380 nan 0.000 0.424 565 S N -0.575 114.944 115.700 -0.302 0.000 2.355 565 S HA -0.093 4.386 4.470 0.015 0.000 0.222 565 S C 1.975 176.465 174.600 -0.182 0.000 1.031 565 S CA 0.965 58.986 58.200 -0.298 0.000 0.993 565 S CB -0.564 62.354 63.200 -0.470 0.000 0.859 565 S HN 0.270 nan 8.310 nan 0.000 0.453 566 V N 1.844 121.648 119.914 -0.184 0.000 2.515 566 V HA -0.048 4.080 4.120 0.015 0.000 0.250 566 V C 1.755 177.831 176.094 -0.029 0.000 1.058 566 V CA 1.327 63.558 62.300 -0.115 0.000 1.064 566 V CB -0.402 31.317 31.823 -0.174 0.000 0.675 566 V HN 0.455 nan 8.190 nan 0.000 0.461 567 I N -0.783 119.768 120.570 -0.032 0.000 2.406 567 I HA -0.137 4.041 4.170 0.015 0.000 0.249 567 I C 2.672 178.838 176.117 0.082 0.000 1.122 567 I CA 1.088 62.421 61.300 0.055 0.000 1.431 567 I CB -0.358 37.670 38.000 0.047 0.000 1.087 567 I HN 0.197 nan 8.210 nan 0.000 0.424 568 R N 0.320 120.827 120.500 0.011 0.000 2.073 568 R HA -0.191 4.157 4.340 0.015 0.000 0.234 568 R C 2.297 178.601 176.300 0.007 0.000 1.134 568 R CA 1.351 57.451 56.100 0.001 0.000 0.952 568 R CB -0.542 29.735 30.300 -0.038 0.000 0.850 568 R HN 0.202 nan 8.270 nan 0.000 0.433 569 L N 0.184 121.401 121.223 -0.011 0.000 1.989 569 L HA -0.245 4.104 4.340 0.015 0.000 0.211 569 L C 2.124 179.020 176.870 0.042 0.000 1.071 569 L CA 1.806 56.632 54.840 -0.024 0.000 0.749 569 L CB -0.867 41.141 42.059 -0.084 0.000 0.890 569 L HN 0.143 nan 8.230 nan 0.000 0.431 570 Y N -0.378 119.913 120.300 -0.014 0.000 2.128 570 Y HA -0.257 4.301 4.550 0.012 0.000 0.284 570 Y C 2.269 178.184 175.900 0.026 0.000 1.154 570 Y CA 2.143 60.254 58.100 0.019 0.000 1.149 570 Y CB -0.382 38.090 38.460 0.020 0.000 0.976 570 Y HN 0.215 nan 8.280 nan 0.000 0.505 571 L N -0.139 121.090 121.223 0.009 0.000 2.017 571 L HA -0.239 4.110 4.340 0.015 0.000 0.208 571 L C 2.446 179.275 176.870 -0.069 0.000 1.073 571 L CA 1.917 56.725 54.840 -0.054 0.000 0.745 571 L CB -0.642 41.442 42.059 0.042 0.000 0.894 571 L HN 0.227 nan 8.230 nan 0.000 0.432 572 E N -0.571 119.606 120.200 -0.038 0.000 2.058 572 E HA -0.256 4.103 4.350 0.015 0.000 0.194 572 E C 2.351 178.928 176.600 -0.037 0.000 0.997 572 E CA 1.250 57.633 56.400 -0.029 0.000 0.801 572 E CB 0.067 29.751 29.700 -0.027 0.000 0.746 572 E HN 0.392 nan 8.360 nan 0.000 0.450 573 Q N 0.107 119.866 119.800 -0.069 0.000 2.079 573 Q HA -0.152 4.196 4.340 0.015 0.000 0.200 573 Q C 2.156 178.112 176.000 -0.072 0.000 0.974 573 Q CA 1.095 56.858 55.803 -0.068 0.000 0.840 573 Q CB -0.220 28.474 28.738 -0.074 0.000 0.898 573 Q HN 0.372 nan 8.270 nan 0.000 0.430 574 Q N 0.059 119.767 119.800 -0.154 0.000 2.084 574 Q HA -0.093 4.256 4.340 0.015 0.000 0.202 574 Q C 2.314 178.421 176.000 0.178 0.000 0.978 574 Q CA 1.071 56.847 55.803 -0.045 0.000 0.844 574 Q CB -0.290 28.361 28.738 -0.145 0.000 0.898 574 Q HN 0.219 nan 8.270 nan 0.000 0.426 575 V N 1.248 121.227 119.914 0.107 0.000 2.287 575 V HA -0.301 3.828 4.120 0.015 0.000 0.248 575 V C 2.500 178.656 176.094 0.103 0.000 1.053 575 V CA 2.196 64.571 62.300 0.125 0.000 1.027 575 V CB -0.603 31.250 31.823 0.050 0.000 0.646 575 V HN 0.446 nan 8.190 nan 0.000 0.447 576 Q N -0.995 118.841 119.800 0.060 0.000 2.084 576 Q HA -0.249 4.100 4.340 0.015 0.000 0.202 576 Q C 2.170 178.198 176.000 0.048 0.000 0.978 576 Q CA 2.154 57.981 55.803 0.039 0.000 0.844 576 Q CB -0.234 28.518 28.738 0.024 0.000 0.898 576 Q HN 0.622 nan 8.270 nan 0.000 0.426 577 F N 0.269 120.139 119.950 -0.133 0.000 2.069 577 F HA -0.250 4.284 4.527 0.012 0.000 0.298 577 F C 1.492 177.129 175.800 -0.272 0.000 1.113 577 F CA 1.705 59.556 58.000 -0.249 0.000 1.214 577 F CB -0.719 38.045 39.000 -0.393 0.000 0.978 577 F HN 0.126 nan 8.300 nan 0.000 0.474 578 Y N 0.559 120.726 120.300 -0.222 0.000 2.293 578 Y HA -0.143 4.414 4.550 0.012 0.000 0.291 578 Y C 2.489 178.249 175.900 -0.232 0.000 1.137 578 Y CA 1.595 59.497 58.100 -0.329 0.000 1.202 578 Y CB -0.606 37.771 38.460 -0.140 0.000 0.990 578 Y HN 0.182 nan 8.280 nan 0.000 0.537 579 E N -0.611 119.583 120.200 -0.010 0.000 2.106 579 E HA -0.153 4.205 4.350 0.015 0.000 0.192 579 E C 2.037 178.586 176.600 -0.085 0.000 0.984 579 E CA 1.626 58.008 56.400 -0.031 0.000 0.806 579 E CB -0.166 29.530 29.700 -0.008 0.000 0.750 579 E HN 0.382 nan 8.360 nan 0.000 0.458 580 T N 1.300 115.780 114.554 -0.123 0.000 2.746 580 T HA -0.108 4.251 4.350 0.015 0.000 0.267 580 T C 1.944 176.521 174.700 -0.204 0.000 1.039 580 T CA 0.788 62.806 62.100 -0.137 0.000 1.142 580 T CB -0.130 68.670 68.868 -0.114 0.000 0.866 580 T HN 0.113 nan 8.240 nan 0.000 0.444 581 I N 1.280 121.653 120.570 -0.328 0.000 2.226 581 I HA -0.197 3.982 4.170 0.015 0.000 0.245 581 I C 2.909 178.891 176.117 -0.225 0.000 1.100 581 I CA 1.146 62.233 61.300 -0.356 0.000 1.374 581 I CB -0.470 37.228 38.000 -0.502 0.000 1.057 581 I HN 0.198 nan 8.210 nan 0.000 0.413 582 A N 0.299 123.026 122.820 -0.156 0.000 1.933 582 A HA -0.264 4.065 4.320 0.015 0.000 0.218 582 A C 2.197 179.728 177.584 -0.088 0.000 1.175 582 A CA 2.031 54.010 52.037 -0.096 0.000 0.628 582 A CB -0.508 18.458 19.000 -0.056 0.000 0.814 582 A HN 0.404 nan 8.150 nan 0.000 0.444 583 E N 0.245 120.391 120.200 -0.089 0.000 2.106 583 E HA -0.123 4.235 4.350 0.015 0.000 0.192 583 E C 1.940 178.493 176.600 -0.078 0.000 0.984 583 E CA 1.606 57.964 56.400 -0.069 0.000 0.806 583 E CB -0.189 29.475 29.700 -0.060 0.000 0.750 583 E HN 0.600 nan 8.360 nan 0.000 0.458 584 K N -0.217 120.115 120.400 -0.113 0.000 2.097 584 K HA -0.063 4.265 4.320 0.015 0.000 0.205 584 K C 2.167 178.693 176.600 -0.124 0.000 1.050 584 K CA 1.186 57.400 56.287 -0.122 0.000 0.938 584 K CB -0.132 32.266 32.500 -0.170 0.000 0.718 584 K HN 0.206 nan 8.250 nan 0.000 0.442 585 L N 0.469 121.605 121.223 -0.145 0.000 2.093 585 L HA -0.124 4.225 4.340 0.015 0.000 0.208 585 L C 2.685 179.524 176.870 -0.052 0.000 1.085 585 L CA 0.956 55.722 54.840 -0.122 0.000 0.755 585 L CB -0.352 41.633 42.059 -0.123 0.000 0.904 585 L HN 0.186 nan 8.230 nan 0.000 0.435 586 R N 0.332 120.804 120.500 -0.046 0.000 2.120 586 R HA -0.191 4.158 4.340 0.015 0.000 0.234 586 R C 2.144 178.446 176.300 0.003 0.000 1.123 586 R CA 1.459 57.547 56.100 -0.019 0.000 0.975 586 R CB -0.067 30.220 30.300 -0.022 0.000 0.866 586 R HN 0.459 nan 8.270 nan 0.000 0.446 587 Q N -0.260 119.537 119.800 -0.006 0.000 2.083 587 Q HA -0.047 4.302 4.340 0.015 0.000 0.198 587 Q C 2.159 178.187 176.000 0.047 0.000 0.969 587 Q CA 1.452 57.261 55.803 0.011 0.000 0.838 587 Q CB -0.035 28.698 28.738 -0.008 0.000 0.900 587 Q HN 0.445 nan 8.270 nan 0.000 0.436 588 A N 0.866 123.718 122.820 0.053 0.000 1.969 588 A HA -0.149 4.180 4.320 0.015 0.000 0.218 588 A C 2.030 179.770 177.584 0.260 0.000 1.169 588 A CA 0.942 53.061 52.037 0.137 0.000 0.635 588 A CB -0.468 18.605 19.000 0.121 0.000 0.810 588 A HN 0.340 nan 8.150 nan 0.000 0.445 589 L N 0.926 122.240 121.223 0.152 0.000 2.027 589 L HA -0.125 4.224 4.340 0.015 0.000 0.206 589 L C 2.629 179.626 176.870 0.213 0.000 1.074 589 L CA 2.821 57.745 54.840 0.140 0.000 0.745 589 L CB -0.797 41.273 42.059 0.018 0.000 0.898 589 L HN 0.466 nan 8.230 nan 0.000 0.433 590 S N -0.753 115.024 115.700 0.129 0.000 2.493 590 S HA -0.189 4.289 4.470 0.015 0.000 0.243 590 S C 1.865 176.534 174.600 0.115 0.000 0.991 590 S CA 0.951 59.212 58.200 0.102 0.000 0.957 590 S CB -0.741 62.493 63.200 0.057 0.000 0.756 590 S HN 0.615 nan 8.310 nan 0.000 0.521 591 R N -0.664 119.929 120.500 0.156 0.000 2.300 591 R HA 0.292 4.641 4.340 0.015 0.000 0.199 591 R C -0.686 175.614 176.300 0.000 0.000 0.920 591 R CA -0.062 56.075 56.100 0.061 0.000 1.046 591 R CB -0.008 30.297 30.300 0.009 0.000 0.984 591 R HN 0.390 nan 8.270 nan 0.000 0.493 592 F N 3.120 123.086 119.950 0.027 0.000 2.410 592 F HA 0.245 4.780 4.527 0.014 0.000 0.348 592 F C -1.419 174.398 175.800 0.029 0.000 1.106 592 F CA -2.850 55.170 58.000 0.034 0.000 1.163 592 F CB 0.597 39.620 39.000 0.039 0.000 1.129 592 F HN -0.114 nan 8.300 nan 0.000 0.516 593 P HA 0.075 nan 4.420 nan 0.000 0.271 593 P C -0.739 176.635 177.300 0.123 0.000 1.218 593 P CA -0.189 62.967 63.100 0.092 0.000 0.780 593 P CB 1.189 32.919 31.700 0.052 0.000 0.901 594 V N 5.141 125.107 119.914 0.087 0.000 2.370 594 V HA 0.142 4.271 4.120 0.015 0.000 0.257 594 V C 0.738 176.871 176.094 0.064 0.000 1.064 594 V CA 0.214 62.559 62.300 0.076 0.000 0.975 594 V CB -0.945 30.911 31.823 0.054 0.000 1.067 594 V HN 0.666 nan 8.190 nan 0.000 0.485 595 M N 0.000 119.644 119.600 0.073 0.000 2.572 595 M HA 0.000 4.489 4.480 0.015 0.000 0.227 595 M CA 0.000 55.336 55.300 0.060 0.000 0.988 595 M CB 0.000 32.625 32.600 0.042 0.000 1.302 595 M HN 0.000 nan 8.290 nan 0.000 0.411