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 2xsn_1_D DATA FIRST_RESID 194 DATA SEQUENCE VPWFPRKVSE LDKCHHLVTK FDPDLDLDHP GFSDQVYRQR RKLIAEIAFQ DATA SEQUENCE YRHGDPIPRV EYTAEEIATW KEVYTTLKGL YATHACGEHL EAFALLERFS DATA SEQUENCE GYREDNIPQL EDVSRFLKER TGFQLRPVAG LLSARDFLAS LAFRVFQCTQ DATA SEQUENCE YIRHASSPMH SPEPDCCHEL LGHVPMLADR TFAQFSQDIG LASLGASDEE DATA SEQUENCE IEKLSTLYWF TVEFGLCKQN GEVKAYGAGL LSSYGELLHC LSEEPEIRAF DATA SEQUENCE DPEAAAVQPY QDQTYQSVYF VSESFSDAKD KLRSYASRIQ RPFSVKFDPY DATA SEQUENCE TLAIDVLDSP QAVRRSLEGV QDELDTLAHA LSAIGAENLY FQ 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 194 V HA 0.000 nan 4.120 nan 0.000 0.244 194 V C 0.000 176.222 176.094 0.214 0.000 1.182 194 V CA 0.000 62.429 62.300 0.214 0.000 1.235 194 V CB 0.000 32.002 31.823 0.298 0.000 1.184 195 P HA 0.118 nan 4.420 nan 0.000 0.268 195 P C -0.583 176.904 177.300 0.312 0.000 1.208 195 P CA -0.079 63.172 63.100 0.252 0.000 0.777 195 P CB 0.424 32.263 31.700 0.232 0.000 0.875 196 W N 4.075 125.456 121.300 0.135 0.000 2.210 196 W HA 0.362 5.022 4.660 -0.000 0.000 0.330 196 W C -0.863 175.784 176.519 0.212 0.000 1.334 196 W CA 0.073 57.462 57.345 0.073 0.000 1.227 196 W CB 0.048 29.524 29.460 0.028 0.000 1.178 196 W HN 0.321 nan 8.180 nan 0.000 0.560 197 F N 5.302 124.613 119.950 -1.064 0.000 2.601 197 F HA 0.679 5.206 4.527 -0.000 0.000 0.309 197 F C -2.572 172.366 175.800 -1.437 0.000 1.089 197 F CA -3.548 53.852 58.000 -1.001 0.000 0.940 197 F CB 0.552 39.345 39.000 -0.345 0.000 1.273 197 F HN 0.106 nan 8.300 nan 0.000 0.450 198 P HA 0.263 nan 4.420 nan 0.000 0.268 198 P C -0.621 176.749 177.300 0.116 0.000 1.205 198 P CA -0.121 62.774 63.100 -0.343 0.000 0.771 198 P CB 1.505 33.169 31.700 -0.060 0.000 0.858 199 R N 0.791 121.342 120.500 0.085 0.000 2.487 199 R HA 0.215 4.555 4.340 -0.000 0.000 0.272 199 R C 0.306 176.771 176.300 0.275 0.000 0.928 199 R CA 0.118 56.325 56.100 0.178 0.000 1.077 199 R CB 0.584 30.856 30.300 -0.047 0.000 1.265 199 R HN 0.441 nan 8.270 nan 0.000 0.537 200 K N -0.216 120.299 120.400 0.190 0.000 2.422 200 K HA 0.186 4.506 4.320 -0.000 0.000 0.251 200 K C 0.243 176.648 176.600 -0.326 0.000 0.933 200 K CA -0.418 55.904 56.287 0.058 0.000 0.798 200 K CB 2.900 35.395 32.500 -0.008 0.000 1.238 200 K HN -0.235 nan 8.250 nan 0.000 0.428 201 V N 1.982 121.656 119.914 -0.400 0.000 2.469 201 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 201 V C 1.885 177.532 176.094 -0.745 0.000 1.064 201 V CA 2.755 64.566 62.300 -0.815 0.000 1.066 201 V CB -0.282 31.279 31.823 -0.438 0.000 0.667 201 V HN 0.969 nan 8.190 nan 0.000 0.461 202 S N -0.830 114.551 115.700 -0.532 0.000 2.419 202 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 202 S C 1.640 176.144 174.600 -0.159 0.000 1.016 202 S CA 1.467 59.493 58.200 -0.289 0.000 0.974 202 S CB -0.582 62.573 63.200 -0.075 0.000 0.786 202 S HN 0.788 nan 8.310 nan 0.000 0.492 203 E N 0.869 120.970 120.200 -0.165 0.000 2.516 203 E HA 0.124 4.474 4.350 -0.000 0.000 0.199 203 E C 1.296 177.894 176.600 -0.005 0.000 1.069 203 E CA 0.224 56.619 56.400 -0.009 0.000 0.876 203 E CB -0.329 29.441 29.700 0.117 0.000 0.843 203 E HN 0.583 nan 8.360 nan 0.000 0.530 204 L N 0.716 121.841 121.223 -0.164 0.000 2.552 204 L HA -0.097 4.243 4.340 -0.000 0.000 0.227 204 L C 1.219 178.061 176.870 -0.047 0.000 1.146 204 L CA 0.271 55.045 54.840 -0.109 0.000 0.858 204 L CB -0.067 41.884 42.059 -0.180 0.000 0.969 204 L HN 0.028 nan 8.230 nan 0.000 0.451 205 D N 0.629 121.005 120.400 -0.040 0.000 2.264 205 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 205 D C 1.829 178.004 176.300 -0.209 0.000 0.966 205 D CA 1.082 55.066 54.000 -0.027 0.000 0.864 205 D CB 0.125 40.929 40.800 0.006 0.000 0.933 205 D HN 0.305 nan 8.370 nan 0.000 0.499 206 K N -0.537 119.705 120.400 -0.263 0.000 2.393 206 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 206 K C 0.243 176.494 176.600 -0.583 0.000 1.026 206 K CA 0.058 56.051 56.287 -0.491 0.000 1.064 206 K CB 0.656 32.979 32.500 -0.295 0.000 0.833 206 K HN 0.043 nan 8.250 nan 0.000 0.521 207 C N 2.722 121.844 119.300 -0.296 0.000 2.494 207 C HA 0.243 4.703 4.460 -0.000 0.000 0.424 207 C C 0.217 175.162 174.990 -0.074 0.000 1.188 207 C CA -0.802 58.172 59.018 -0.074 0.000 1.620 207 C CB -1.642 26.171 27.740 0.122 0.000 1.706 207 C HN 0.479 nan 8.230 nan 0.000 0.543 208 H N -2.756 116.191 119.070 -0.204 0.000 2.649 208 H HA 0.260 4.816 4.556 -0.000 0.000 0.258 208 H C -0.325 174.932 175.328 -0.119 0.000 1.165 208 H CA -0.800 55.189 56.048 -0.098 0.000 1.006 208 H CB -1.588 28.156 29.762 -0.029 0.000 1.743 208 H HN 0.554 nan 8.280 nan 0.000 0.609 209 H N 1.129 120.438 119.070 0.399 0.000 2.878 209 H HA 0.372 4.927 4.556 -0.000 0.000 0.290 209 H C 0.011 175.458 175.328 0.199 0.000 1.065 209 H CA -0.215 55.988 56.048 0.257 0.000 1.477 209 H CB 0.915 30.808 29.762 0.218 0.000 1.484 209 H HN 0.188 nan 8.280 nan 0.000 0.504 210 L N 3.190 124.562 121.223 0.249 0.000 2.375 210 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 210 L C -0.274 176.694 176.870 0.164 0.000 1.058 210 L CA -1.159 53.799 54.840 0.198 0.000 0.803 210 L CB 1.435 43.604 42.059 0.184 0.000 1.212 210 L HN 0.373 nan 8.230 nan 0.000 0.451 211 V N 0.685 120.688 119.914 0.148 0.000 2.328 211 V HA 0.153 4.272 4.120 -0.000 0.000 0.278 211 V C 0.608 176.767 176.094 0.108 0.000 1.021 211 V CA -0.149 62.218 62.300 0.112 0.000 0.838 211 V CB 1.157 33.048 31.823 0.114 0.000 0.999 211 V HN 0.910 nan 8.190 nan 0.000 0.447 212 T N 3.565 118.158 114.554 0.066 0.000 3.022 212 T HA 0.015 4.365 4.350 -0.000 0.000 0.250 212 T C 1.776 176.488 174.700 0.020 0.000 1.060 212 T CA 0.567 62.705 62.100 0.063 0.000 1.013 212 T CB -0.018 68.883 68.868 0.056 0.000 0.982 212 T HN 0.834 nan 8.240 nan 0.000 0.508 213 K N 0.007 120.355 120.400 -0.087 0.000 2.293 213 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 213 K C 0.965 177.435 176.600 -0.216 0.000 1.045 213 K CA 1.676 57.825 56.287 -0.229 0.000 0.933 213 K CB -0.436 31.801 32.500 -0.438 0.000 0.736 213 K HN 0.354 nan 8.250 nan 0.000 0.463 214 F N 1.410 121.428 119.950 0.112 0.000 2.720 214 F HA 0.232 4.759 4.527 -0.000 0.000 0.301 214 F C -0.075 175.842 175.800 0.195 0.000 1.103 214 F CA -1.103 56.993 58.000 0.161 0.000 1.291 214 F CB -0.056 39.046 39.000 0.171 0.000 1.086 214 F HN -0.151 nan 8.300 nan 0.000 0.592 215 D N 2.968 123.516 120.400 0.247 0.000 2.548 215 D HA -0.065 4.575 4.640 -0.000 0.000 0.231 215 D C -1.362 174.895 176.300 -0.071 0.000 1.142 215 D CA -0.715 53.330 54.000 0.074 0.000 0.866 215 D CB 0.364 41.188 40.800 0.039 0.000 1.190 215 D HN 0.043 nan 8.370 nan 0.000 0.469 216 P HA -0.122 nan 4.420 nan 0.000 0.228 216 P C 0.403 177.643 177.300 -0.099 0.000 1.151 216 P CA 0.938 63.661 63.100 -0.629 0.000 0.770 216 P CB 0.289 31.707 31.700 -0.471 0.000 0.786 217 D N -1.380 119.002 120.400 -0.030 0.000 2.417 217 D HA 0.021 4.661 4.640 -0.000 0.000 0.207 217 D C 1.623 178.045 176.300 0.204 0.000 1.075 217 D CA 0.190 54.197 54.000 0.012 0.000 0.851 217 D CB -0.560 40.208 40.800 -0.054 0.000 0.976 217 D HN 0.214 nan 8.370 nan 0.000 0.505 218 L N -0.378 120.959 121.223 0.191 0.000 2.577 218 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 218 L C 0.524 177.476 176.870 0.135 0.000 1.053 218 L CA -0.035 54.901 54.840 0.161 0.000 0.866 218 L CB 0.336 42.443 42.059 0.080 0.000 1.132 218 L HN -0.139 nan 8.230 nan 0.000 0.486 219 D N 0.665 121.160 120.400 0.159 0.000 2.280 219 D HA 0.122 4.761 4.640 -0.000 0.000 0.243 219 D C 0.838 177.090 176.300 -0.080 0.000 1.129 219 D CA -0.273 53.780 54.000 0.087 0.000 0.848 219 D CB 1.820 42.753 40.800 0.222 0.000 1.107 219 D HN -0.177 nan 8.370 nan 0.000 0.471 220 L N 3.366 124.357 121.223 -0.386 0.000 2.131 220 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 220 L C 1.407 178.064 176.870 -0.355 0.000 1.092 220 L CA 1.477 55.851 54.840 -0.775 0.000 0.759 220 L CB -0.528 41.242 42.059 -0.480 0.000 0.903 220 L HN 0.472 nan 8.230 nan 0.000 0.435 221 D N -2.411 117.925 120.400 -0.107 0.000 2.340 221 D HA -0.050 4.590 4.640 -0.000 0.000 0.220 221 D C 0.840 177.178 176.300 0.064 0.000 1.039 221 D CA 0.142 54.138 54.000 -0.008 0.000 0.866 221 D CB -0.090 40.722 40.800 0.019 0.000 0.913 221 D HN 0.279 nan 8.370 nan 0.000 0.523 222 H N 1.352 120.450 119.070 0.046 0.000 2.803 222 H HA 0.032 4.588 4.556 -0.000 0.000 0.330 222 H C -1.521 173.813 175.328 0.010 0.000 1.057 222 H CA -1.101 54.995 56.048 0.079 0.000 1.458 222 H CB 1.757 31.618 29.762 0.165 0.000 1.470 222 H HN -0.168 nan 8.280 nan 0.000 0.560 223 P HA -0.072 nan 4.420 nan 0.000 0.218 223 P C 1.177 178.181 177.300 -0.494 0.000 1.148 223 P CA 1.497 64.453 63.100 -0.240 0.000 0.822 223 P CB 0.123 31.666 31.700 -0.261 0.000 0.784 224 G N -2.133 106.544 108.800 -0.205 0.000 2.985 224 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.209 224 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.209 224 G C 1.114 176.034 174.900 0.034 0.000 1.165 224 G CA -0.317 44.584 45.100 -0.332 0.000 0.776 224 G HN 0.118 nan 8.290 nan 0.000 0.541 225 F N 3.320 123.286 119.950 0.027 0.000 2.087 225 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 225 F C 2.629 178.436 175.800 0.010 0.000 1.100 225 F CA 2.187 60.196 58.000 0.015 0.000 1.226 225 F CB -0.013 39.012 39.000 0.041 0.000 0.983 225 F HN 0.206 nan 8.300 nan 0.000 0.479 226 S N -1.719 114.007 115.700 0.042 0.000 2.631 226 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 226 S C 0.323 174.913 174.600 -0.016 0.000 0.958 226 S CA 0.003 58.201 58.200 -0.004 0.000 0.920 226 S CB -0.305 62.957 63.200 0.102 0.000 0.776 226 S HN 0.362 nan 8.310 nan 0.000 0.517 227 D N 1.739 122.140 120.400 0.001 0.000 2.467 227 D HA 0.441 5.081 4.640 -0.000 0.000 0.220 227 D C 1.204 177.553 176.300 0.083 0.000 1.103 227 D CA -0.087 53.971 54.000 0.096 0.000 0.886 227 D CB 1.152 42.093 40.800 0.234 0.000 1.025 227 D HN 0.328 nan 8.370 nan 0.000 0.514 228 Q N 2.679 122.499 119.800 0.034 0.000 2.167 228 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 228 Q C 2.030 178.049 176.000 0.032 0.000 0.970 228 Q CA 1.593 57.398 55.803 0.003 0.000 0.855 228 Q CB -0.595 28.137 28.738 -0.010 0.000 0.911 228 Q HN 0.507 nan 8.270 nan 0.000 0.438 229 V N -0.732 119.226 119.914 0.074 0.000 2.270 229 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 229 V C 2.285 178.440 176.094 0.100 0.000 1.043 229 V CA 1.852 64.198 62.300 0.077 0.000 1.014 229 V CB -0.723 31.154 31.823 0.090 0.000 0.645 229 V HN 0.794 nan 8.190 nan 0.000 0.447 230 Y N 1.206 121.548 120.300 0.070 0.000 2.128 230 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 230 Y C 2.724 178.646 175.900 0.036 0.000 1.154 230 Y CA 1.900 60.060 58.100 0.101 0.000 1.149 230 Y CB -0.232 38.376 38.460 0.246 0.000 0.976 230 Y HN 0.069 nan 8.280 nan 0.000 0.505 231 R N -0.584 119.923 120.500 0.013 0.000 2.120 231 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 231 R C 2.628 178.853 176.300 -0.126 0.000 1.123 231 R CA 1.586 57.625 56.100 -0.101 0.000 0.975 231 R CB -0.464 29.791 30.300 -0.075 0.000 0.866 231 R HN 0.577 nan 8.270 nan 0.000 0.446 232 Q N 0.969 120.721 119.800 -0.080 0.000 2.083 232 Q HA -0.141 4.198 4.340 -0.000 0.000 0.198 232 Q C 1.951 177.900 176.000 -0.085 0.000 0.969 232 Q CA 1.702 57.466 55.803 -0.066 0.000 0.838 232 Q CB -0.468 28.249 28.738 -0.034 0.000 0.900 232 Q HN 0.257 nan 8.270 nan 0.000 0.436 233 R N 0.024 120.459 120.500 -0.108 0.000 2.081 233 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 233 R C 2.366 178.566 176.300 -0.166 0.000 1.131 233 R CA 1.550 57.579 56.100 -0.118 0.000 0.960 233 R CB -0.149 30.088 30.300 -0.104 0.000 0.856 233 R HN 0.395 nan 8.270 nan 0.000 0.436 234 R N 0.236 120.567 120.500 -0.282 0.000 2.081 234 R HA -0.098 4.241 4.340 -0.000 0.000 0.235 234 R C 2.301 178.499 176.300 -0.169 0.000 1.131 234 R CA 1.489 57.408 56.100 -0.300 0.000 0.960 234 R CB -0.548 29.488 30.300 -0.440 0.000 0.856 234 R HN 0.110 nan 8.270 nan 0.000 0.436 235 K N 0.995 121.324 120.400 -0.119 0.000 2.063 235 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 235 K C 2.251 178.837 176.600 -0.022 0.000 1.048 235 K CA 1.155 57.416 56.287 -0.044 0.000 0.928 235 K CB -0.811 31.671 32.500 -0.030 0.000 0.713 235 K HN 0.206 nan 8.250 nan 0.000 0.442 236 L N 0.342 121.539 121.223 -0.044 0.000 1.994 236 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 236 L C 2.184 179.029 176.870 -0.042 0.000 1.071 236 L CA 1.712 56.531 54.840 -0.035 0.000 0.745 236 L CB -0.249 41.781 42.059 -0.047 0.000 0.892 236 L HN 0.207 nan 8.230 nan 0.000 0.431 237 I N -0.535 119.999 120.570 -0.060 0.000 2.394 237 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 237 I C 2.554 178.624 176.117 -0.079 0.000 1.136 237 I CA 0.974 62.241 61.300 -0.054 0.000 1.425 237 I CB -0.561 37.433 38.000 -0.010 0.000 1.079 237 I HN 0.336 nan 8.210 nan 0.000 0.425 238 A N 0.300 123.050 122.820 -0.116 0.000 1.969 238 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 238 A C 2.226 179.600 177.584 -0.351 0.000 1.169 238 A CA 1.303 53.164 52.037 -0.294 0.000 0.635 238 A CB -0.330 18.534 19.000 -0.227 0.000 0.810 238 A HN 0.299 nan 8.150 nan 0.000 0.445 239 E N 0.077 120.262 120.200 -0.026 0.000 2.153 239 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 239 E C 1.920 178.563 176.600 0.072 0.000 0.988 239 E CA 0.896 57.379 56.400 0.138 0.000 0.811 239 E CB -0.368 29.401 29.700 0.116 0.000 0.746 239 E HN 0.750 nan 8.360 nan 0.000 0.466 240 I N 0.967 121.535 120.570 -0.003 0.000 2.226 240 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 240 I C 2.474 178.608 176.117 0.028 0.000 1.100 240 I CA 1.192 62.500 61.300 0.013 0.000 1.374 240 I CB -0.343 37.643 38.000 -0.023 0.000 1.057 240 I HN 0.005 nan 8.210 nan 0.000 0.413 241 A N 0.695 123.465 122.820 -0.083 0.000 1.898 241 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 241 A C 2.025 179.615 177.584 0.010 0.000 1.181 241 A CA 1.423 53.393 52.037 -0.111 0.000 0.620 241 A CB -0.827 18.004 19.000 -0.282 0.000 0.819 241 A HN 0.315 nan 8.150 nan 0.000 0.442 242 F N -0.073 119.924 119.950 0.078 0.000 2.234 242 F HA -0.100 4.426 4.527 -0.000 0.000 0.299 242 F C 2.558 178.406 175.800 0.081 0.000 1.087 242 F CA 1.242 59.281 58.000 0.065 0.000 1.340 242 F CB -0.476 38.536 39.000 0.021 0.000 1.031 242 F HN 0.185 nan 8.300 nan 0.000 0.500 243 Q N -0.908 119.046 119.800 0.256 0.000 2.311 243 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 243 Q C 0.118 176.209 176.000 0.151 0.000 0.954 243 Q CA 0.342 56.245 55.803 0.166 0.000 0.885 243 Q CB -0.748 28.064 28.738 0.122 0.000 0.963 243 Q HN 0.435 nan 8.270 nan 0.000 0.471 244 Y N 2.029 122.371 120.300 0.069 0.000 2.526 244 Y HA 0.015 4.564 4.550 -0.000 0.000 0.330 244 Y C -0.028 175.909 175.900 0.062 0.000 1.156 244 Y CA 0.299 58.429 58.100 0.050 0.000 1.419 244 Y CB 0.413 38.895 38.460 0.038 0.000 1.250 244 Y HN -0.173 nan 8.280 nan 0.000 0.540 245 R N 4.248 124.412 120.500 -0.561 0.000 2.621 245 R HA 0.141 4.481 4.340 -0.000 0.000 0.292 245 R C -1.156 174.795 176.300 -0.581 0.000 0.969 245 R CA -1.321 54.568 56.100 -0.352 0.000 0.887 245 R CB 0.922 31.114 30.300 -0.181 0.000 1.180 245 R HN 0.875 nan 8.270 nan 0.000 0.450 246 H N 0.306 119.221 119.070 -0.258 0.000 3.152 246 H HA 0.058 4.614 4.556 -0.000 0.000 0.319 246 H C 1.333 176.560 175.328 -0.168 0.000 0.994 246 H CA 2.565 58.534 56.048 -0.132 0.000 1.370 246 H CB 0.319 30.059 29.762 -0.036 0.000 1.322 246 H HN 0.903 nan 8.280 nan 0.000 0.590 247 G N 3.632 111.904 108.800 -0.879 0.000 2.254 247 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 247 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 247 G C -0.020 174.697 174.900 -0.305 0.000 1.003 247 G CA 0.091 44.844 45.100 -0.579 0.000 0.622 247 G HN 0.735 nan 8.290 nan 0.000 0.507 248 D N 3.177 123.349 120.400 -0.380 0.000 2.399 248 D HA 0.448 5.088 4.640 -0.000 0.000 0.241 248 D C -1.599 174.705 176.300 0.006 0.000 1.133 248 D CA -0.589 53.263 54.000 -0.247 0.000 0.890 248 D CB 0.897 41.424 40.800 -0.455 0.000 1.201 248 D HN 0.282 nan 8.370 nan 0.000 0.432 249 P HA 0.147 nan 4.420 nan 0.000 0.271 249 P C -0.059 177.370 177.300 0.215 0.000 1.218 249 P CA -0.260 62.908 63.100 0.113 0.000 0.780 249 P CB 0.577 32.310 31.700 0.057 0.000 0.901 250 I N 4.360 125.043 120.570 0.187 0.000 2.517 250 I HA 0.096 4.265 4.170 -0.000 0.000 0.285 250 I C -1.743 174.421 176.117 0.078 0.000 1.106 250 I CA -1.804 59.568 61.300 0.121 0.000 1.402 250 I CB -0.224 37.773 38.000 -0.005 0.000 1.399 250 I HN 0.191 nan 8.210 nan 0.000 0.535 251 P HA 0.159 nan 4.420 nan 0.000 0.269 251 P C -0.726 176.572 177.300 -0.005 0.000 1.209 251 P CA -0.269 62.853 63.100 0.036 0.000 0.776 251 P CB 0.482 32.205 31.700 0.038 0.000 0.876 252 R N 0.929 121.418 120.500 -0.019 0.000 2.404 252 R HA 0.499 4.838 4.340 -0.000 0.000 0.291 252 R C -0.710 175.525 176.300 -0.108 0.000 1.025 252 R CA -0.929 55.144 56.100 -0.045 0.000 0.991 252 R CB 0.828 31.111 30.300 -0.029 0.000 1.053 252 R HN 0.243 nan 8.270 nan 0.000 0.479 253 V N 2.108 121.903 119.914 -0.198 0.000 2.417 253 V HA 0.113 4.232 4.120 -0.000 0.000 0.291 253 V C -0.081 175.730 176.094 -0.472 0.000 1.024 253 V CA -0.699 61.351 62.300 -0.417 0.000 0.861 253 V CB 1.539 32.947 31.823 -0.691 0.000 0.985 253 V HN 0.687 nan 8.190 nan 0.000 0.436 254 E N 4.065 124.065 120.200 -0.334 0.000 1.996 254 E HA 0.280 4.630 4.350 -0.000 0.000 0.280 254 E C -1.197 175.267 176.600 -0.227 0.000 1.092 254 E CA -0.187 56.094 56.400 -0.199 0.000 0.862 254 E CB 0.183 29.820 29.700 -0.104 0.000 1.066 254 E HN 0.528 nan 8.360 nan 0.000 0.396 255 Y N 2.394 122.663 120.300 -0.051 0.000 2.346 255 Y HA 0.128 4.678 4.550 -0.000 0.000 0.330 255 Y C 1.379 177.264 175.900 -0.025 0.000 1.178 255 Y CA -0.259 57.816 58.100 -0.041 0.000 1.331 255 Y CB 0.878 39.296 38.460 -0.070 0.000 1.253 255 Y HN 0.463 nan 8.280 nan 0.000 0.529 256 T N -1.149 113.494 114.554 0.149 0.000 2.828 256 T HA 0.363 4.713 4.350 -0.000 0.000 0.290 256 T C 1.315 176.067 174.700 0.087 0.000 1.019 256 T CA -0.322 61.831 62.100 0.089 0.000 1.031 256 T CB 1.197 70.111 68.868 0.077 0.000 1.001 256 T HN 0.785 nan 8.240 nan 0.000 0.531 257 A N 0.338 123.192 122.820 0.056 0.000 1.908 257 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 257 A C 2.314 179.927 177.584 0.049 0.000 1.181 257 A CA 2.052 54.115 52.037 0.044 0.000 0.627 257 A CB -1.212 17.807 19.000 0.031 0.000 0.818 257 A HN 1.057 nan 8.150 nan 0.000 0.445 258 E N -0.206 120.024 120.200 0.051 0.000 2.077 258 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 258 E C 1.906 178.546 176.600 0.066 0.000 0.989 258 E CA 1.467 57.894 56.400 0.044 0.000 0.800 258 E CB -0.151 29.571 29.700 0.037 0.000 0.746 258 E HN 0.755 nan 8.360 nan 0.000 0.452 259 E N 0.122 120.384 120.200 0.104 0.000 2.072 259 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 259 E C 2.161 178.817 176.600 0.092 0.000 0.985 259 E CA 1.185 57.666 56.400 0.134 0.000 0.801 259 E CB -0.045 29.790 29.700 0.223 0.000 0.750 259 E HN 0.388 nan 8.360 nan 0.000 0.452 260 I N 0.947 121.557 120.570 0.068 0.000 2.394 260 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 260 I C 2.460 178.645 176.117 0.113 0.000 1.136 260 I CA 0.708 62.039 61.300 0.051 0.000 1.425 260 I CB -0.205 37.802 38.000 0.012 0.000 1.079 260 I HN 0.073 nan 8.210 nan 0.000 0.425 261 A N 0.582 123.449 122.820 0.078 0.000 1.898 261 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 261 A C 2.394 180.017 177.584 0.064 0.000 1.181 261 A CA 2.309 54.382 52.037 0.060 0.000 0.620 261 A CB -1.030 17.990 19.000 0.034 0.000 0.819 261 A HN 0.374 nan 8.150 nan 0.000 0.442 262 T N -0.984 113.616 114.554 0.077 0.000 2.708 262 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 262 T C 1.653 176.413 174.700 0.099 0.000 1.037 262 T CA 1.184 63.327 62.100 0.072 0.000 1.146 262 T CB -0.429 68.490 68.868 0.085 0.000 0.865 262 T HN 0.717 nan 8.240 nan 0.000 0.435 263 W N 2.721 123.998 121.300 -0.039 0.000 2.317 263 W HA -0.187 4.473 4.660 -0.000 0.000 0.318 263 W C 2.184 178.705 176.519 0.004 0.000 1.227 263 W CA 1.643 58.959 57.345 -0.048 0.000 1.269 263 W CB -0.432 28.942 29.460 -0.144 0.000 1.155 263 W HN 0.221 nan 8.180 nan 0.000 0.484 264 K N 0.417 120.864 120.400 0.078 0.000 2.044 264 K HA -0.304 4.016 4.320 -0.000 0.000 0.210 264 K C 2.047 178.620 176.600 -0.045 0.000 1.049 264 K CA 2.265 58.557 56.287 0.008 0.000 0.927 264 K CB -0.401 32.139 32.500 0.065 0.000 0.713 264 K HN -0.026 nan 8.250 nan 0.000 0.443 265 E N 0.266 120.441 120.200 -0.042 0.000 2.038 265 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 265 E C 1.789 178.320 176.600 -0.115 0.000 1.000 265 E CA 1.733 58.092 56.400 -0.068 0.000 0.803 265 E CB -0.162 29.507 29.700 -0.052 0.000 0.750 265 E HN 0.169 nan 8.360 nan 0.000 0.448 266 V N 0.280 120.111 119.914 -0.139 0.000 2.295 266 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 266 V C 2.180 178.120 176.094 -0.258 0.000 1.049 266 V CA 2.156 64.348 62.300 -0.180 0.000 1.024 266 V CB -0.862 30.862 31.823 -0.166 0.000 0.648 266 V HN 0.365 nan 8.190 nan 0.000 0.447 267 Y N 1.551 121.538 120.300 -0.522 0.000 2.089 267 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 267 Y C 2.783 178.520 175.900 -0.273 0.000 1.139 267 Y CA 2.498 60.294 58.100 -0.507 0.000 1.123 267 Y CB -0.647 37.371 38.460 -0.737 0.000 0.980 267 Y HN 0.206 nan 8.280 nan 0.000 0.493 268 T N -0.462 114.090 114.554 -0.004 0.000 2.652 268 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 268 T C 1.868 176.479 174.700 -0.149 0.000 1.039 268 T CA 2.725 64.810 62.100 -0.025 0.000 1.153 268 T CB -0.973 67.900 68.868 0.008 0.000 0.863 268 T HN 0.683 nan 8.240 nan 0.000 0.428 269 T N 1.450 115.902 114.554 -0.170 0.000 2.684 269 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 269 T C 2.059 176.698 174.700 -0.101 0.000 1.036 269 T CA 1.034 63.033 62.100 -0.168 0.000 1.148 269 T CB -0.811 67.884 68.868 -0.287 0.000 0.863 269 T HN 0.248 nan 8.240 nan 0.000 0.436 270 L N 0.599 121.651 121.223 -0.285 0.000 2.093 270 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 270 L C 3.076 179.267 176.870 -1.132 0.000 1.085 270 L CA 1.271 55.739 54.840 -0.620 0.000 0.755 270 L CB -0.451 41.204 42.059 -0.672 0.000 0.904 270 L HN 0.252 nan 8.230 nan 0.000 0.435 271 K N 0.060 119.916 120.400 -0.907 0.000 2.103 271 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 271 K C 2.008 178.358 176.600 -0.416 0.000 1.048 271 K CA 1.382 57.222 56.287 -0.744 0.000 0.930 271 K CB -0.278 31.944 32.500 -0.463 0.000 0.716 271 K HN 0.393 nan 8.250 nan 0.000 0.444 272 G N 0.782 109.408 108.800 -0.291 0.000 2.408 272 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 272 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 272 G C 1.307 176.116 174.900 -0.152 0.000 1.150 272 G CA 0.376 45.387 45.100 -0.148 0.000 0.776 272 G HN 0.172 nan 8.290 nan 0.000 0.542 273 L N -0.579 120.482 121.223 -0.270 0.000 2.240 273 L HA 0.216 4.556 4.340 -0.000 0.000 0.211 273 L C 2.458 179.259 176.870 -0.114 0.000 1.106 273 L CA 0.527 55.190 54.840 -0.296 0.000 0.793 273 L CB -0.550 41.161 42.059 -0.579 0.000 0.927 273 L HN 0.181 nan 8.230 nan 0.000 0.446 274 Y N -0.261 119.913 120.300 -0.210 0.000 2.097 274 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 274 Y C 2.579 178.411 175.900 -0.112 0.000 1.152 274 Y CA 0.749 58.726 58.100 -0.206 0.000 1.136 274 Y CB -1.463 36.828 38.460 -0.283 0.000 0.975 274 Y HN 0.205 nan 8.280 nan 0.000 0.498 275 A N -0.164 122.701 122.820 0.075 0.000 1.917 275 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 275 A C 2.366 179.953 177.584 0.005 0.000 1.182 275 A CA 3.078 55.133 52.037 0.029 0.000 0.633 275 A CB -1.277 17.729 19.000 0.011 0.000 0.819 275 A HN 0.559 nan 8.150 nan 0.000 0.448 276 T N -4.808 109.759 114.554 0.022 0.000 3.009 276 T HA 0.042 4.392 4.350 -0.000 0.000 0.258 276 T C 1.576 176.175 174.700 -0.168 0.000 1.063 276 T CA 1.509 63.580 62.100 -0.049 0.000 1.139 276 T CB -0.304 68.558 68.868 -0.010 0.000 0.890 276 T HN 0.577 nan 8.240 nan 0.000 0.471 277 H N 1.079 120.079 119.070 -0.117 0.000 2.788 277 H HA 0.701 5.257 4.556 -0.000 0.000 0.262 277 H C 1.155 176.386 175.328 -0.162 0.000 0.968 277 H CA 0.006 55.963 56.048 -0.151 0.000 1.218 277 H CB 0.138 29.786 29.762 -0.190 0.000 1.443 277 H HN 0.548 nan 8.280 nan 0.000 0.478 278 A N 1.170 123.966 122.820 -0.039 0.000 2.371 278 A HA 0.372 4.692 4.320 -0.000 0.000 0.257 278 A C 0.640 178.158 177.584 -0.110 0.000 1.089 278 A CA -0.276 51.653 52.037 -0.180 0.000 0.794 278 A CB -0.145 18.664 19.000 -0.319 0.000 1.029 278 A HN 0.611 nan 8.150 nan 0.000 0.488 279 C N 1.231 120.470 119.300 -0.102 0.000 2.656 279 C HA 0.600 5.059 4.460 -0.000 0.000 0.391 279 C C 1.813 176.798 174.990 -0.008 0.000 1.300 279 C CA -0.092 58.907 59.018 -0.032 0.000 2.302 279 C CB -0.191 27.570 27.740 0.035 0.000 2.655 279 C HN 1.121 nan 8.230 nan 0.000 0.656 280 G N 0.888 109.686 108.800 -0.004 0.000 2.469 280 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 280 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 280 G C 1.271 176.167 174.900 -0.006 0.000 1.136 280 G CA 1.377 46.475 45.100 -0.004 0.000 0.759 280 G HN 0.910 nan 8.290 nan 0.000 0.562 281 E N -0.684 119.514 120.200 -0.003 0.000 2.110 281 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 281 E C 2.013 178.560 176.600 -0.089 0.000 0.988 281 E CA 1.196 57.562 56.400 -0.056 0.000 0.804 281 E CB -0.284 29.345 29.700 -0.119 0.000 0.745 281 E HN 0.753 nan 8.360 nan 0.000 0.458 282 H N 0.171 119.128 119.070 -0.188 0.000 2.276 282 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 282 H C 1.824 177.046 175.328 -0.177 0.000 1.073 282 H CA 1.598 57.502 56.048 -0.241 0.000 1.311 282 H CB -0.174 29.382 29.762 -0.343 0.000 1.379 282 H HN 0.063 nan 8.280 nan 0.000 0.494 283 L N 0.307 121.486 121.223 -0.072 0.000 2.042 283 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 283 L C 2.697 179.543 176.870 -0.039 0.000 1.076 283 L CA 1.881 56.684 54.840 -0.061 0.000 0.749 283 L CB -0.499 41.558 42.059 -0.004 0.000 0.893 283 L HN 0.513 nan 8.230 nan 0.000 0.432 284 E N 0.250 120.427 120.200 -0.038 0.000 2.051 284 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 284 E C 2.217 178.809 176.600 -0.012 0.000 0.991 284 E CA 1.236 57.628 56.400 -0.014 0.000 0.799 284 E CB 0.015 29.708 29.700 -0.011 0.000 0.748 284 E HN 0.474 nan 8.360 nan 0.000 0.449 285 A N 0.337 123.123 122.820 -0.056 0.000 1.929 285 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 285 A C 1.943 179.420 177.584 -0.178 0.000 1.176 285 A CA 0.814 52.822 52.037 -0.049 0.000 0.628 285 A CB -0.784 18.167 19.000 -0.083 0.000 0.816 285 A HN 0.438 nan 8.150 nan 0.000 0.444 286 F N 1.011 120.725 119.950 -0.394 0.000 2.095 286 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 286 F C 2.589 178.235 175.800 -0.256 0.000 1.104 286 F CA 1.324 59.077 58.000 -0.412 0.000 1.232 286 F CB -0.307 38.413 39.000 -0.467 0.000 0.987 286 F HN 0.255 nan 8.300 nan 0.000 0.475 287 A N 0.020 122.833 122.820 -0.011 0.000 1.933 287 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 287 A C 2.245 179.755 177.584 -0.125 0.000 1.175 287 A CA 1.751 53.771 52.037 -0.028 0.000 0.628 287 A CB -1.084 17.928 19.000 0.020 0.000 0.814 287 A HN 0.479 nan 8.150 nan 0.000 0.444 288 L N -1.058 120.117 121.223 -0.080 0.000 2.156 288 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 288 L C 2.371 179.155 176.870 -0.143 0.000 1.095 288 L CA 0.632 55.509 54.840 0.061 0.000 0.770 288 L CB -0.324 41.971 42.059 0.393 0.000 0.914 288 L HN 0.347 nan 8.230 nan 0.000 0.439 289 L N -0.836 120.028 121.223 -0.598 0.000 2.179 289 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 289 L C 2.433 178.909 176.870 -0.658 0.000 1.096 289 L CA 0.945 55.162 54.840 -1.037 0.000 0.779 289 L CB -0.355 40.633 42.059 -1.785 0.000 0.922 289 L HN 0.206 nan 8.230 nan 0.000 0.443 290 E N 0.184 120.082 120.200 -0.503 0.000 2.077 290 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 290 E C 2.568 179.053 176.600 -0.191 0.000 0.989 290 E CA 1.543 57.811 56.400 -0.221 0.000 0.800 290 E CB -0.048 29.575 29.700 -0.129 0.000 0.746 290 E HN 0.521 nan 8.360 nan 0.000 0.452 291 R N -0.030 120.282 120.500 -0.314 0.000 2.210 291 R HA 0.027 4.367 4.340 -0.000 0.000 0.203 291 R C 1.518 177.491 176.300 -0.544 0.000 1.010 291 R CA 0.909 56.729 56.100 -0.467 0.000 1.008 291 R CB -0.530 29.367 30.300 -0.671 0.000 0.923 291 R HN 0.101 nan 8.270 nan 0.000 0.469 292 F N -1.314 118.604 119.950 -0.053 0.000 2.747 292 F HA 0.293 4.820 4.527 -0.000 0.000 0.305 292 F C 1.707 177.495 175.800 -0.021 0.000 1.065 292 F CA 0.252 58.259 58.000 0.012 0.000 1.230 292 F CB 0.813 39.906 39.000 0.155 0.000 1.027 292 F HN 0.032 nan 8.300 nan 0.000 0.607 293 S N -0.541 115.162 115.700 0.005 0.000 2.568 293 S HA 0.390 4.860 4.470 -0.000 0.000 0.232 293 S C 1.372 176.027 174.600 0.092 0.000 0.975 293 S CA 0.370 58.578 58.200 0.012 0.000 0.949 293 S CB 0.170 63.274 63.200 -0.160 0.000 0.829 293 S HN 0.501 nan 8.310 nan 0.000 0.479 294 G N 1.453 110.287 108.800 0.057 0.000 2.225 294 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 294 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 294 G C -0.405 174.530 174.900 0.058 0.000 1.060 294 G CA -0.408 44.711 45.100 0.031 0.000 0.833 294 G HN 0.471 nan 8.290 nan 0.000 0.498 295 Y N 1.194 121.415 120.300 -0.131 0.000 2.585 295 Y HA 0.524 5.073 4.550 -0.000 0.000 0.354 295 Y C 1.261 177.126 175.900 -0.059 0.000 1.024 295 Y CA -0.339 57.730 58.100 -0.051 0.000 1.321 295 Y CB 0.421 38.799 38.460 -0.137 0.000 1.151 295 Y HN 0.617 nan 8.280 nan 0.000 0.525 296 R N 0.845 121.278 120.500 -0.113 0.000 2.680 296 R HA 0.347 4.687 4.340 -0.000 0.000 0.269 296 R C 0.410 176.434 176.300 -0.460 0.000 1.026 296 R CA -0.955 54.997 56.100 -0.247 0.000 0.889 296 R CB 1.022 31.274 30.300 -0.079 0.000 1.241 296 R HN 0.501 nan 8.270 nan 0.000 0.463 297 E N 0.886 120.823 120.200 -0.439 0.000 2.160 297 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 297 E C -0.038 176.571 176.600 0.015 0.000 0.991 297 E CA 2.031 58.286 56.400 -0.241 0.000 0.810 297 E CB -0.249 29.444 29.700 -0.011 0.000 0.742 297 E HN 0.800 nan 8.360 nan 0.000 0.466 298 D N -0.369 120.018 120.400 -0.022 0.000 2.325 298 D HA 0.092 4.732 4.640 -0.000 0.000 0.225 298 D C -0.319 175.938 176.300 -0.072 0.000 1.096 298 D CA -0.296 53.697 54.000 -0.011 0.000 0.844 298 D CB 0.129 40.919 40.800 -0.017 0.000 0.925 298 D HN 0.062 nan 8.370 nan 0.000 0.513 299 N N -0.001 118.601 118.700 -0.163 0.000 2.406 299 N HA 0.274 5.014 4.740 -0.000 0.000 0.283 299 N C -1.738 173.297 175.510 -0.793 0.000 1.074 299 N CA -0.574 52.279 53.050 -0.329 0.000 0.916 299 N CB 1.556 39.911 38.487 -0.220 0.000 1.639 299 N HN -0.040 nan 8.380 nan 0.000 0.485 300 I N 3.725 123.721 120.570 -0.956 0.000 2.352 300 I HA 0.325 4.494 4.170 -0.000 0.000 0.290 300 I C -1.857 173.721 176.117 -0.899 0.000 1.036 300 I CA -1.756 58.648 61.300 -1.492 0.000 1.336 300 I CB 0.977 38.081 38.000 -1.493 0.000 1.407 300 I HN 0.394 nan 8.210 nan 0.000 0.497 301 P HA 0.064 nan 4.420 nan 0.000 0.271 301 P C -0.986 176.175 177.300 -0.232 0.000 1.218 301 P CA -0.379 62.466 63.100 -0.425 0.000 0.780 301 P CB 0.453 31.915 31.700 -0.398 0.000 0.901 302 Q N 1.689 121.444 119.800 -0.075 0.000 2.243 302 Q HA 0.222 4.562 4.340 -0.000 0.000 0.252 302 Q C 1.326 177.344 176.000 0.030 0.000 0.909 302 Q CA -0.480 55.326 55.803 0.006 0.000 0.922 302 Q CB 1.209 29.959 28.738 0.019 0.000 1.215 302 Q HN 0.461 nan 8.270 nan 0.000 0.427 303 L N 1.086 122.333 121.223 0.041 0.000 2.127 303 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 303 L C 1.977 178.891 176.870 0.073 0.000 1.089 303 L CA 1.269 56.145 54.840 0.060 0.000 0.757 303 L CB -0.194 41.884 42.059 0.032 0.000 0.899 303 L HN 0.644 nan 8.230 nan 0.000 0.434 304 E N 0.713 120.949 120.200 0.059 0.000 2.077 304 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 304 E C 1.717 178.370 176.600 0.088 0.000 0.989 304 E CA 1.488 57.930 56.400 0.070 0.000 0.800 304 E CB -0.028 29.706 29.700 0.057 0.000 0.746 304 E HN 0.366 nan 8.360 nan 0.000 0.452 305 D N -0.525 119.925 120.400 0.084 0.000 2.117 305 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 305 D C 2.023 178.410 176.300 0.144 0.000 0.987 305 D CA 1.329 55.389 54.000 0.101 0.000 0.829 305 D CB -0.203 40.645 40.800 0.080 0.000 0.961 305 D HN 0.147 nan 8.370 nan 0.000 0.460 306 V N 0.666 120.666 119.914 0.144 0.000 2.358 306 V HA -0.181 3.938 4.120 -0.000 0.000 0.246 306 V C 2.596 178.829 176.094 0.232 0.000 1.047 306 V CA 1.655 64.063 62.300 0.180 0.000 1.035 306 V CB -0.561 31.372 31.823 0.184 0.000 0.658 306 V HN 0.167 nan 8.190 nan 0.000 0.452 307 S N -0.393 115.420 115.700 0.189 0.000 2.382 307 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 307 S C 2.195 176.899 174.600 0.173 0.000 1.027 307 S CA 1.504 59.818 58.200 0.189 0.000 0.991 307 S CB -0.225 63.065 63.200 0.151 0.000 0.823 307 S HN 0.550 nan 8.310 nan 0.000 0.469 308 R N -0.752 119.840 120.500 0.152 0.000 2.092 308 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 308 R C 2.093 178.464 176.300 0.119 0.000 1.119 308 R CA 1.571 57.739 56.100 0.114 0.000 0.970 308 R CB -0.528 29.827 30.300 0.092 0.000 0.864 308 R HN 0.538 nan 8.270 nan 0.000 0.440 309 F N 1.571 121.536 119.950 0.026 0.000 2.075 309 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 309 F C 1.929 177.734 175.800 0.009 0.000 1.113 309 F CA 1.516 59.516 58.000 -0.001 0.000 1.218 309 F CB -0.223 38.783 39.000 0.010 0.000 0.984 309 F HN -0.120 nan 8.300 nan 0.000 0.472 310 L N 0.016 121.382 121.223 0.238 0.000 2.083 310 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 310 L C 2.474 179.393 176.870 0.083 0.000 1.083 310 L CA 1.446 56.381 54.840 0.160 0.000 0.752 310 L CB -0.682 41.541 42.059 0.273 0.000 0.899 310 L HN 0.127 nan 8.230 nan 0.000 0.433 311 K N 0.256 120.705 120.400 0.083 0.000 2.009 311 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 311 K C 2.041 178.629 176.600 -0.019 0.000 1.049 311 K CA 1.554 57.873 56.287 0.053 0.000 0.929 311 K CB -0.005 32.529 32.500 0.058 0.000 0.714 311 K HN 0.264 nan 8.250 nan 0.000 0.440 312 E N -0.438 119.710 120.200 -0.086 0.000 2.153 312 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 312 E C 2.090 178.579 176.600 -0.186 0.000 0.988 312 E CA 1.004 57.316 56.400 -0.146 0.000 0.811 312 E CB 0.155 29.730 29.700 -0.209 0.000 0.746 312 E HN 0.116 nan 8.360 nan 0.000 0.466 313 R N -0.571 119.789 120.500 -0.233 0.000 2.055 313 R HA -0.002 4.338 4.340 -0.000 0.000 0.221 313 R C 2.112 178.356 176.300 -0.093 0.000 1.154 313 R CA 1.833 57.796 56.100 -0.229 0.000 0.975 313 R CB 0.096 30.178 30.300 -0.364 0.000 0.869 313 R HN 0.175 nan 8.270 nan 0.000 0.437 314 T N -5.006 109.540 114.554 -0.012 0.000 3.058 314 T HA 0.311 4.660 4.350 -0.000 0.000 0.278 314 T C 1.089 175.858 174.700 0.115 0.000 0.974 314 T CA 0.193 62.334 62.100 0.068 0.000 0.893 314 T CB 1.232 70.178 68.868 0.131 0.000 1.138 314 T HN 0.358 nan 8.240 nan 0.000 0.529 315 G N 1.072 109.922 108.800 0.084 0.000 2.179 315 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 315 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 315 G C -0.118 174.824 174.900 0.070 0.000 0.977 315 G CA -0.190 44.950 45.100 0.065 0.000 0.641 315 G HN 0.551 nan 8.290 nan 0.000 0.533 316 F N 1.739 121.716 119.950 0.045 0.000 2.459 316 F HA 0.549 5.076 4.527 -0.000 0.000 0.346 316 F C 1.037 176.903 175.800 0.110 0.000 1.128 316 F CA 0.823 58.869 58.000 0.077 0.000 1.268 316 F CB 0.929 39.978 39.000 0.081 0.000 1.161 316 F HN 0.474 nan 8.300 nan 0.000 0.583 317 Q N 2.935 122.895 119.800 0.266 0.000 2.456 317 Q HA 0.733 5.073 4.340 -0.000 0.000 0.283 317 Q C -1.892 174.277 176.000 0.283 0.000 1.084 317 Q CA -1.096 54.850 55.803 0.238 0.000 0.801 317 Q CB 2.357 31.198 28.738 0.171 0.000 1.434 317 Q HN 0.545 nan 8.270 nan 0.000 0.419 318 L N 1.030 122.391 121.223 0.230 0.000 2.358 318 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 318 L C -0.227 176.678 176.870 0.059 0.000 1.032 318 L CA -1.091 53.863 54.840 0.190 0.000 0.805 318 L CB 1.507 43.678 42.059 0.187 0.000 1.253 318 L HN 0.802 nan 8.230 nan 0.000 0.452 319 R N 0.770 121.243 120.500 -0.045 0.000 2.548 319 R HA 0.515 4.855 4.340 -0.000 0.000 0.280 319 R C -3.062 173.057 176.300 -0.301 0.000 1.061 319 R CA -1.744 54.205 56.100 -0.252 0.000 0.915 319 R CB 1.839 32.096 30.300 -0.071 0.000 1.210 319 R HN 0.194 nan 8.270 nan 0.000 0.442 320 P HA 0.017 nan 4.420 nan 0.000 0.271 320 P C -0.777 176.412 177.300 -0.186 0.000 1.216 320 P CA -0.318 62.612 63.100 -0.282 0.000 0.771 320 P CB 1.476 32.995 31.700 -0.300 0.000 0.864 321 V N 2.964 122.808 119.914 -0.118 0.000 2.656 321 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 321 V C 1.288 177.338 176.094 -0.073 0.000 1.051 321 V CA -0.293 61.965 62.300 -0.070 0.000 0.893 321 V CB 1.687 33.497 31.823 -0.021 0.000 0.999 321 V HN 0.634 nan 8.190 nan 0.000 0.426 322 A N 4.365 127.082 122.820 -0.171 0.000 1.933 322 A HA 0.410 4.730 4.320 -0.000 0.000 0.218 322 A C 1.182 178.781 177.584 0.025 0.000 1.175 322 A CA 1.823 53.707 52.037 -0.256 0.000 0.628 322 A CB -0.526 18.072 19.000 -0.670 0.000 0.814 322 A HN 1.639 nan 8.150 nan 0.000 0.444 323 G N -2.410 106.451 108.800 0.101 0.000 2.588 323 G HA2 0.432 4.392 3.960 -0.000 0.000 0.281 323 G HA3 0.432 4.392 3.960 -0.000 0.000 0.281 323 G C -1.279 173.728 174.900 0.177 0.000 1.223 323 G CA -0.265 44.962 45.100 0.212 0.000 0.871 323 G HN 0.532 nan 8.290 nan 0.000 0.492 324 L N 1.331 122.670 121.223 0.194 0.000 2.500 324 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 324 L C 0.159 177.122 176.870 0.155 0.000 1.149 324 L CA -0.079 54.857 54.840 0.159 0.000 0.897 324 L CB -0.176 42.005 42.059 0.204 0.000 1.178 324 L HN 0.346 nan 8.230 nan 0.000 0.473 325 L N 4.228 125.541 121.223 0.150 0.000 2.418 325 L HA 0.348 4.688 4.340 -0.000 0.000 0.265 325 L C 0.808 177.797 176.870 0.197 0.000 1.143 325 L CA -0.556 54.405 54.840 0.202 0.000 0.809 325 L CB 1.317 43.535 42.059 0.265 0.000 1.124 325 L HN 0.846 nan 8.230 nan 0.000 0.456 326 S N 1.531 117.365 115.700 0.223 0.000 2.563 326 S HA 0.058 4.528 4.470 -0.000 0.000 0.284 326 S C 1.202 175.932 174.600 0.217 0.000 1.331 326 S CA -0.094 58.227 58.200 0.203 0.000 1.047 326 S CB 1.282 64.613 63.200 0.217 0.000 0.859 326 S HN 0.738 nan 8.310 nan 0.000 0.514 327 A N 3.424 126.352 122.820 0.180 0.000 1.903 327 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 327 A C 2.335 180.043 177.584 0.206 0.000 1.191 327 A CA 2.032 54.180 52.037 0.185 0.000 0.638 327 A CB -0.973 18.120 19.000 0.155 0.000 0.823 327 A HN 0.985 nan 8.150 nan 0.000 0.451 328 R N -0.666 119.947 120.500 0.189 0.000 2.080 328 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 328 R C 1.579 178.001 176.300 0.204 0.000 1.137 328 R CA 1.981 58.191 56.100 0.182 0.000 0.943 328 R CB -0.367 30.043 30.300 0.184 0.000 0.846 328 R HN 0.484 nan 8.270 nan 0.000 0.431 329 D N -0.368 120.184 120.400 0.252 0.000 2.144 329 D HA -0.159 4.480 4.640 -0.000 0.000 0.200 329 D C 1.523 177.936 176.300 0.188 0.000 0.978 329 D CA 0.909 55.056 54.000 0.246 0.000 0.833 329 D CB -0.265 40.709 40.800 0.291 0.000 0.961 329 D HN 0.198 nan 8.370 nan 0.000 0.470 330 F N 1.223 121.225 119.950 0.086 0.000 2.113 330 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 330 F C 2.073 177.894 175.800 0.035 0.000 1.103 330 F CA 1.125 59.145 58.000 0.033 0.000 1.248 330 F CB -0.261 38.731 39.000 -0.014 0.000 0.999 330 F HN -0.130 nan 8.300 nan 0.000 0.475 331 L N -0.102 121.142 121.223 0.035 0.000 2.083 331 L HA -0.173 4.166 4.340 -0.000 0.000 0.209 331 L C 2.793 179.639 176.870 -0.040 0.000 1.083 331 L CA 1.084 55.907 54.840 -0.030 0.000 0.752 331 L CB -1.276 40.822 42.059 0.065 0.000 0.899 331 L HN 0.247 nan 8.230 nan 0.000 0.433 332 A N -0.324 122.517 122.820 0.036 0.000 1.940 332 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 332 A C 2.499 180.185 177.584 0.169 0.000 1.176 332 A CA 2.183 54.281 52.037 0.101 0.000 0.631 332 A CB -0.525 18.569 19.000 0.156 0.000 0.814 332 A HN 0.420 nan 8.150 nan 0.000 0.446 333 S N -0.065 115.669 115.700 0.057 0.000 2.371 333 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 333 S C 1.762 176.371 174.600 0.016 0.000 1.029 333 S CA 1.173 59.404 58.200 0.051 0.000 0.978 333 S CB -0.439 62.712 63.200 -0.082 0.000 0.833 333 S HN 0.511 nan 8.310 nan 0.000 0.466 334 L N 1.342 122.495 121.223 -0.116 0.000 2.127 334 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 334 L C 2.735 179.511 176.870 -0.156 0.000 1.089 334 L CA 1.057 55.858 54.840 -0.066 0.000 0.757 334 L CB -0.720 41.314 42.059 -0.041 0.000 0.899 334 L HN 0.349 nan 8.230 nan 0.000 0.434 335 A N -0.378 122.338 122.820 -0.172 0.000 2.019 335 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 335 A C 1.695 178.859 177.584 -0.700 0.000 1.164 335 A CA 1.385 53.197 52.037 -0.375 0.000 0.644 335 A CB -0.573 18.220 19.000 -0.345 0.000 0.805 335 A HN 0.402 nan 8.150 nan 0.000 0.449 336 F N -1.175 118.560 119.950 -0.358 0.000 2.693 336 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 336 F C 0.901 176.367 175.800 -0.555 0.000 1.097 336 F CA 0.004 57.800 58.000 -0.340 0.000 1.330 336 F CB 0.107 39.077 39.000 -0.050 0.000 1.067 336 F HN 0.092 nan 8.300 nan 0.000 0.565 337 R N 0.124 120.212 120.500 -0.688 0.000 3.423 337 R HA -0.133 4.206 4.340 -0.000 0.000 0.271 337 R C -1.162 174.602 176.300 -0.893 0.000 1.093 337 R CA 0.138 55.446 56.100 -1.319 0.000 0.730 337 R CB -2.308 27.312 30.300 -1.133 0.000 1.190 337 R HN 0.063 nan 8.270 nan 0.000 0.437 338 V N 1.334 121.070 119.914 -0.296 0.000 2.459 338 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 338 V C -0.234 175.996 176.094 0.227 0.000 1.029 338 V CA -0.620 61.699 62.300 0.032 0.000 0.874 338 V CB 1.672 33.526 31.823 0.051 0.000 0.985 338 V HN 0.190 nan 8.190 nan 0.000 0.438 339 F N 4.302 124.386 119.950 0.224 0.000 2.402 339 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 339 F C 0.398 176.278 175.800 0.133 0.000 1.123 339 F CA -0.520 57.605 58.000 0.208 0.000 1.021 339 F CB 1.386 40.563 39.000 0.295 0.000 1.160 339 F HN 0.473 nan 8.300 nan 0.000 0.451 340 Q N 6.181 125.682 119.800 -0.499 0.000 2.344 340 Q HA 0.182 4.521 4.340 -0.000 0.000 0.253 340 Q C -0.712 174.941 176.000 -0.579 0.000 1.050 340 Q CA -0.024 55.571 55.803 -0.346 0.000 0.912 340 Q CB 1.278 29.945 28.738 -0.118 0.000 1.258 340 Q HN 0.648 nan 8.270 nan 0.000 0.443 341 C N 3.542 122.637 119.300 -0.342 0.000 2.379 341 C HA 0.512 4.972 4.460 -0.000 0.000 0.323 341 C C 0.661 175.592 174.990 -0.098 0.000 1.262 341 C CA -0.307 58.597 59.018 -0.189 0.000 1.581 341 C CB 0.789 28.549 27.740 0.033 0.000 2.221 341 C HN 0.889 nan 8.230 nan 0.000 0.497 342 T N 2.934 117.438 114.554 -0.083 0.000 2.882 342 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 342 T C 0.370 175.007 174.700 -0.106 0.000 1.014 342 T CA -0.277 61.752 62.100 -0.118 0.000 1.049 342 T CB 1.212 69.898 68.868 -0.304 0.000 1.001 342 T HN 0.816 nan 8.240 nan 0.000 0.525 343 Q N -0.384 119.387 119.800 -0.048 0.000 2.280 343 Q HA 0.178 4.517 4.340 -0.000 0.000 0.228 343 Q C -0.248 175.846 176.000 0.156 0.000 0.857 343 Q CA -0.379 55.457 55.803 0.056 0.000 0.939 343 Q CB 0.344 29.116 28.738 0.057 0.000 1.114 343 Q HN 0.871 nan 8.270 nan 0.000 0.514 344 Y N -0.176 120.201 120.300 0.129 0.000 2.281 344 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 344 Y C -0.230 175.793 175.900 0.204 0.000 1.304 344 Y CA -1.415 56.774 58.100 0.149 0.000 1.465 344 Y CB 0.475 38.973 38.460 0.062 0.000 1.350 344 Y HN -0.059 nan 8.280 nan 0.000 0.575 345 I N 2.233 123.092 120.570 0.481 0.000 2.689 345 I HA 0.427 4.597 4.170 -0.000 0.000 0.299 345 I C -0.334 176.124 176.117 0.567 0.000 1.059 345 I CA -1.443 60.085 61.300 0.380 0.000 1.055 345 I CB 1.562 39.719 38.000 0.261 0.000 1.243 345 I HN 0.939 nan 8.210 nan 0.000 0.425 346 R N 5.489 126.248 120.500 0.432 0.000 2.817 346 R HA 0.038 4.378 4.340 -0.000 0.000 0.264 346 R C -0.106 176.362 176.300 0.279 0.000 1.009 346 R CA -0.247 56.076 56.100 0.372 0.000 1.133 346 R CB 0.084 30.494 30.300 0.183 0.000 1.013 346 R HN 0.690 nan 8.270 nan 0.000 0.453 347 H N 0.672 119.690 119.070 -0.087 0.000 2.897 347 H HA -0.009 4.547 4.556 -0.000 0.000 0.347 347 H C 0.816 176.084 175.328 -0.101 0.000 1.068 347 H CA 0.765 56.599 56.048 -0.357 0.000 1.426 347 H CB 1.213 30.641 29.762 -0.556 0.000 1.410 347 H HN 0.783 nan 8.280 nan 0.000 0.597 348 A N 3.422 125.970 122.820 -0.454 0.000 2.070 348 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 348 A C 2.413 179.931 177.584 -0.111 0.000 1.159 348 A CA 1.520 53.424 52.037 -0.223 0.000 0.656 348 A CB -0.522 18.337 19.000 -0.234 0.000 0.800 348 A HN 0.784 nan 8.150 nan 0.000 0.453 349 S N -1.506 114.182 115.700 -0.020 0.000 2.406 349 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 349 S C 1.132 175.775 174.600 0.071 0.000 1.020 349 S CA 1.061 59.325 58.200 0.105 0.000 0.965 349 S CB -0.288 63.065 63.200 0.255 0.000 0.798 349 S HN 0.408 nan 8.310 nan 0.000 0.488 350 S N 2.659 118.402 115.700 0.071 0.000 2.150 350 S HA 0.463 4.933 4.470 -0.000 0.000 0.171 350 S C -1.974 172.642 174.600 0.027 0.000 1.620 350 S CA -1.475 56.750 58.200 0.042 0.000 1.190 350 S CB 1.136 64.355 63.200 0.032 0.000 1.102 350 S HN 0.328 nan 8.310 nan 0.000 0.464 351 P HA 0.074 nan 4.420 nan 0.000 0.227 351 P C 1.035 178.340 177.300 0.009 0.000 1.161 351 P CA 0.385 63.490 63.100 0.008 0.000 0.788 351 P CB 0.132 31.825 31.700 -0.011 0.000 0.822 352 M N -1.550 118.063 119.600 0.022 0.000 2.541 352 M HA 0.126 4.605 4.480 -0.000 0.000 0.252 352 M C 0.148 176.531 176.300 0.140 0.000 1.125 352 M CA 0.453 55.780 55.300 0.044 0.000 1.091 352 M CB -0.908 31.698 32.600 0.009 0.000 1.420 352 M HN -0.046 nan 8.290 nan 0.000 0.486 353 H N -1.582 117.497 119.070 0.016 0.000 2.856 353 H HA 0.636 5.192 4.556 -0.000 0.000 0.355 353 H C -1.581 173.745 175.328 -0.005 0.000 1.079 353 H CA -1.037 55.021 56.048 0.017 0.000 1.240 353 H CB 1.504 31.266 29.762 0.001 0.000 1.701 353 H HN -0.091 nan 8.280 nan 0.000 0.527 354 S N 5.132 120.433 115.700 -0.665 0.000 2.720 354 S HA 0.325 4.795 4.470 -0.000 0.000 0.278 354 S C -2.398 171.861 174.600 -0.569 0.000 1.172 354 S CA -1.139 56.747 58.200 -0.523 0.000 1.019 354 S CB 1.180 64.289 63.200 -0.153 0.000 1.049 354 S HN 0.627 nan 8.310 nan 0.000 0.483 355 P HA 0.109 nan 4.420 nan 0.000 0.236 355 P C -0.108 176.866 177.300 -0.543 0.000 1.177 355 P CA 0.365 63.144 63.100 -0.535 0.000 0.773 355 P CB -0.016 31.300 31.700 -0.640 0.000 0.878 356 E N 0.932 120.967 120.200 -0.275 0.000 2.222 356 E HA 0.393 4.742 4.350 -0.000 0.000 0.272 356 E C -2.479 174.120 176.600 -0.003 0.000 0.982 356 E CA -2.918 53.461 56.400 -0.034 0.000 0.842 356 E CB 0.749 30.586 29.700 0.227 0.000 1.144 356 E HN -0.074 nan 8.360 nan 0.000 0.397 357 P HA 0.047 nan 4.420 nan 0.000 0.247 357 P C -0.822 176.493 177.300 0.025 0.000 1.756 357 P CA -0.144 62.944 63.100 -0.020 0.000 1.117 357 P CB 0.105 31.833 31.700 0.046 0.000 1.869 358 D N 1.623 122.033 120.400 0.017 0.000 2.380 358 D HA -0.066 4.574 4.640 -0.000 0.000 0.254 358 D C 1.467 177.703 176.300 -0.107 0.000 1.288 358 D CA -0.497 53.350 54.000 -0.254 0.000 1.008 358 D CB 0.273 41.122 40.800 0.082 0.000 1.099 358 D HN 0.332 nan 8.370 nan 0.000 0.537 359 C N -1.037 118.188 119.300 -0.126 0.000 2.411 359 C HA -0.100 4.360 4.460 -0.000 0.000 0.279 359 C C 2.914 178.026 174.990 0.204 0.000 1.288 359 C CA 0.341 59.377 59.018 0.031 0.000 1.764 359 C CB -1.596 26.140 27.740 -0.006 0.000 1.974 359 C HN 0.640 nan 8.230 nan 0.000 0.498 360 C N 0.334 119.781 119.300 0.246 0.000 2.413 360 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 360 C C 2.823 177.934 174.990 0.201 0.000 1.236 360 C CA 1.919 61.085 59.018 0.246 0.000 1.735 360 C CB -1.947 25.872 27.740 0.132 0.000 2.031 360 C HN 0.831 nan 8.230 nan 0.000 0.474 361 H N 1.271 120.418 119.070 0.128 0.000 2.319 361 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 361 H C 2.216 177.702 175.328 0.265 0.000 1.092 361 H CA 2.054 58.189 56.048 0.146 0.000 1.302 361 H CB -0.085 29.754 29.762 0.128 0.000 1.373 361 H HN 0.433 nan 8.280 nan 0.000 0.497 362 E N 0.409 120.780 120.200 0.286 0.000 2.028 362 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 362 E C 2.612 179.380 176.600 0.280 0.000 0.988 362 E CA 1.231 57.853 56.400 0.371 0.000 0.799 362 E CB -0.394 29.532 29.700 0.377 0.000 0.755 362 E HN 0.517 nan 8.360 nan 0.000 0.447 363 L N 0.343 121.726 121.223 0.266 0.000 2.109 363 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 363 L C 2.572 179.667 176.870 0.375 0.000 1.086 363 L CA 0.696 55.719 54.840 0.305 0.000 0.760 363 L CB -0.309 41.880 42.059 0.215 0.000 0.910 363 L HN 0.039 nan 8.230 nan 0.000 0.437 364 L N -1.176 120.229 121.223 0.303 0.000 2.249 364 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 364 L C 2.473 179.470 176.870 0.212 0.000 1.090 364 L CA 0.902 55.956 54.840 0.356 0.000 0.802 364 L CB -0.783 41.418 42.059 0.236 0.000 0.947 364 L HN 0.235 nan 8.230 nan 0.000 0.453 365 G N -1.433 107.364 108.800 -0.005 0.000 2.471 365 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.211 365 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.211 365 G C 1.423 176.134 174.900 -0.314 0.000 1.194 365 G CA 0.022 44.975 45.100 -0.245 0.000 0.816 365 G HN 0.216 nan 8.290 nan 0.000 0.545 366 H N -0.040 118.881 119.070 -0.247 0.000 2.317 366 H HA 0.038 4.594 4.556 -0.000 0.000 0.304 366 H C 2.932 178.078 175.328 -0.303 0.000 1.067 366 H CA 1.271 57.139 56.048 -0.301 0.000 1.352 366 H CB -0.277 29.223 29.762 -0.436 0.000 1.398 366 H HN 0.093 nan 8.280 nan 0.000 0.510 367 V N 1.613 121.497 119.914 -0.050 0.000 2.252 367 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 367 V C -0.551 175.492 176.094 -0.085 0.000 1.056 367 V CA 2.167 64.440 62.300 -0.045 0.000 1.022 367 V CB -1.353 30.539 31.823 0.115 0.000 0.641 367 V HN 0.344 nan 8.190 nan 0.000 0.445 368 P HA -0.139 nan 4.420 nan 0.000 0.216 368 P C 1.916 179.090 177.300 -0.211 0.000 1.150 368 P CA 1.337 64.327 63.100 -0.182 0.000 0.837 368 P CB -0.127 31.372 31.700 -0.334 0.000 0.786 369 M N -1.459 117.959 119.600 -0.302 0.000 2.229 369 M HA -0.040 4.439 4.480 -0.000 0.000 0.264 369 M C 1.815 177.911 176.300 -0.339 0.000 1.063 369 M CA 1.352 56.312 55.300 -0.567 0.000 1.114 369 M CB -1.519 30.403 32.600 -1.130 0.000 1.387 369 M HN -0.006 nan 8.290 nan 0.000 0.420 370 L N -0.707 120.407 121.223 -0.182 0.000 2.610 370 L HA -0.023 4.316 4.340 -0.000 0.000 0.232 370 L C 2.003 178.808 176.870 -0.108 0.000 1.149 370 L CA 0.084 54.811 54.840 -0.188 0.000 0.872 370 L CB -0.628 41.151 42.059 -0.467 0.000 0.992 370 L HN 0.175 nan 8.230 nan 0.000 0.447 371 A N -1.219 121.572 122.820 -0.049 0.000 2.218 371 A HA -0.040 4.280 4.320 -0.000 0.000 0.209 371 A C 0.496 178.058 177.584 -0.037 0.000 1.168 371 A CA 0.018 52.060 52.037 0.008 0.000 0.804 371 A CB -0.281 18.798 19.000 0.132 0.000 0.834 371 A HN 0.305 nan 8.150 nan 0.000 0.482 372 D N -0.858 119.505 120.400 -0.062 0.000 2.249 372 D HA 0.335 4.975 4.640 -0.000 0.000 0.246 372 D C 1.324 177.611 176.300 -0.022 0.000 1.114 372 D CA -0.537 53.424 54.000 -0.066 0.000 0.854 372 D CB 0.755 41.466 40.800 -0.149 0.000 1.132 372 D HN -0.077 nan 8.370 nan 0.000 0.461 373 R N 2.071 122.564 120.500 -0.012 0.000 2.091 373 R HA -0.087 4.252 4.340 -0.000 0.000 0.238 373 R C 1.716 178.028 176.300 0.019 0.000 1.136 373 R CA 1.361 57.469 56.100 0.013 0.000 0.959 373 R CB -1.109 29.195 30.300 0.008 0.000 0.856 373 R HN 0.550 nan 8.270 nan 0.000 0.437 374 T N 1.084 115.640 114.554 0.004 0.000 2.708 374 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 374 T C 1.629 176.318 174.700 -0.018 0.000 1.037 374 T CA 1.299 63.408 62.100 0.016 0.000 1.146 374 T CB -0.435 68.459 68.868 0.044 0.000 0.865 374 T HN 0.169 nan 8.240 nan 0.000 0.435 375 F N 2.153 121.930 119.950 -0.289 0.000 2.171 375 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 375 F C 2.454 178.185 175.800 -0.116 0.000 1.090 375 F CA 0.782 58.559 58.000 -0.371 0.000 1.293 375 F CB -0.553 38.038 39.000 -0.683 0.000 1.013 375 F HN 0.141 nan 8.300 nan 0.000 0.486 376 A N -0.391 122.403 122.820 -0.044 0.000 1.933 376 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 376 A C 2.075 179.723 177.584 0.107 0.000 1.175 376 A CA 1.737 53.784 52.037 0.017 0.000 0.628 376 A CB -0.873 18.235 19.000 0.180 0.000 0.814 376 A HN 0.478 nan 8.150 nan 0.000 0.444 377 Q N -1.125 118.705 119.800 0.051 0.000 2.079 377 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 377 Q C 1.682 177.696 176.000 0.023 0.000 0.974 377 Q CA 1.897 57.724 55.803 0.041 0.000 0.840 377 Q CB -0.592 28.175 28.738 0.049 0.000 0.898 377 Q HN 0.625 nan 8.270 nan 0.000 0.430 378 F N 0.019 119.864 119.950 -0.174 0.000 2.102 378 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 378 F C 2.128 177.804 175.800 -0.207 0.000 1.105 378 F CA 1.804 59.684 58.000 -0.200 0.000 1.239 378 F CB -0.476 38.341 39.000 -0.305 0.000 0.991 378 F HN 0.016 nan 8.300 nan 0.000 0.474 379 S N -0.120 115.445 115.700 -0.225 0.000 2.359 379 S HA -0.313 4.157 4.470 -0.000 0.000 0.224 379 S C 1.979 176.573 174.600 -0.011 0.000 1.035 379 S CA 1.537 59.661 58.200 -0.126 0.000 1.018 379 S CB -0.638 62.491 63.200 -0.118 0.000 0.876 379 S HN 0.606 nan 8.310 nan 0.000 0.448 380 Q N 0.809 120.622 119.800 0.022 0.000 2.124 380 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 380 Q C 1.174 177.085 176.000 -0.149 0.000 0.977 380 Q CA 1.607 57.352 55.803 -0.096 0.000 0.850 380 Q CB -0.139 28.487 28.738 -0.185 0.000 0.901 380 Q HN 0.362 nan 8.270 nan 0.000 0.429 381 D N 0.432 120.745 120.400 -0.145 0.000 2.117 381 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 381 D C 1.834 178.039 176.300 -0.158 0.000 0.987 381 D CA 1.138 55.052 54.000 -0.145 0.000 0.829 381 D CB -0.150 40.572 40.800 -0.130 0.000 0.961 381 D HN 0.377 nan 8.370 nan 0.000 0.460 382 I N 0.716 121.157 120.570 -0.215 0.000 2.226 382 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 382 I C 2.531 178.616 176.117 -0.054 0.000 1.100 382 I CA 1.282 62.507 61.300 -0.126 0.000 1.374 382 I CB -0.523 37.424 38.000 -0.088 0.000 1.057 382 I HN 0.020 nan 8.210 nan 0.000 0.413 383 G N 1.248 110.008 108.800 -0.067 0.000 2.446 383 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 383 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 383 G C 1.708 176.537 174.900 -0.117 0.000 1.168 383 G CA 0.630 45.682 45.100 -0.080 0.000 0.771 383 G HN 0.265 nan 8.290 nan 0.000 0.551 384 L N 0.754 121.886 121.223 -0.151 0.000 2.083 384 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 384 L C 3.368 180.152 176.870 -0.144 0.000 1.083 384 L CA 0.969 55.709 54.840 -0.165 0.000 0.752 384 L CB -0.328 41.642 42.059 -0.147 0.000 0.899 384 L HN 0.295 nan 8.230 nan 0.000 0.433 385 A N -0.172 122.587 122.820 -0.102 0.000 2.019 385 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 385 A C 2.515 180.049 177.584 -0.084 0.000 1.164 385 A CA 1.831 53.821 52.037 -0.078 0.000 0.644 385 A CB -0.581 18.414 19.000 -0.009 0.000 0.805 385 A HN 0.518 nan 8.150 nan 0.000 0.449 386 S N -0.381 115.278 115.700 -0.069 0.000 2.436 386 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 386 S C 0.709 175.243 174.600 -0.110 0.000 1.014 386 S CA -0.117 58.057 58.200 -0.044 0.000 0.950 386 S CB -0.736 62.467 63.200 0.005 0.000 0.784 386 S HN 0.378 nan 8.310 nan 0.000 0.504 387 L N 2.649 123.736 121.223 -0.227 0.000 2.654 387 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 387 L C 1.548 178.063 176.870 -0.591 0.000 1.169 387 L CA 0.610 55.161 54.840 -0.482 0.000 0.947 387 L CB -0.569 41.056 42.059 -0.723 0.000 1.232 387 L HN 0.572 nan 8.230 nan 0.000 0.486 388 G N 2.448 111.070 108.800 -0.298 0.000 2.153 388 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 388 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 388 G C 0.410 175.353 174.900 0.072 0.000 0.994 388 G CA 0.127 45.282 45.100 0.091 0.000 0.698 388 G HN 0.934 nan 8.290 nan 0.000 0.521 389 A N 0.052 122.866 122.820 -0.010 0.000 2.332 389 A HA 0.805 5.125 4.320 -0.000 0.000 0.258 389 A C 1.167 178.778 177.584 0.046 0.000 1.087 389 A CA 0.835 52.868 52.037 -0.007 0.000 0.802 389 A CB 0.433 19.420 19.000 -0.021 0.000 1.042 389 A HN 1.999 nan 8.150 nan 0.000 0.489 390 S N 0.444 116.168 115.700 0.040 0.000 2.587 390 S HA 0.066 4.536 4.470 -0.000 0.000 0.260 390 S C 0.239 174.877 174.600 0.064 0.000 1.353 390 S CA 0.316 58.550 58.200 0.055 0.000 0.995 390 S CB 0.372 63.596 63.200 0.040 0.000 0.912 390 S HN 0.596 nan 8.310 nan 0.000 0.568 391 D N 1.148 121.588 120.400 0.067 0.000 2.144 391 D HA -0.049 4.590 4.640 -0.000 0.000 0.199 391 D C 1.844 178.185 176.300 0.069 0.000 0.984 391 D CA 1.536 55.578 54.000 0.070 0.000 0.834 391 D CB -0.426 40.411 40.800 0.062 0.000 0.955 391 D HN 0.763 nan 8.370 nan 0.000 0.465 392 E N 0.690 120.926 120.200 0.059 0.000 2.077 392 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 392 E C 1.960 178.606 176.600 0.077 0.000 0.989 392 E CA 0.777 57.214 56.400 0.060 0.000 0.800 392 E CB -0.039 29.689 29.700 0.046 0.000 0.746 392 E HN 0.174 nan 8.360 nan 0.000 0.452 393 E N 0.262 120.505 120.200 0.070 0.000 2.107 393 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 393 E C 2.010 178.679 176.600 0.114 0.000 0.982 393 E CA 0.539 56.990 56.400 0.086 0.000 0.809 393 E CB -0.001 29.726 29.700 0.044 0.000 0.756 393 E HN 0.257 nan 8.360 nan 0.000 0.459 394 I N 0.955 121.586 120.570 0.101 0.000 2.226 394 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 394 I C 2.369 178.568 176.117 0.136 0.000 1.100 394 I CA 1.056 62.425 61.300 0.115 0.000 1.374 394 I CB -1.004 37.061 38.000 0.108 0.000 1.057 394 I HN 0.193 nan 8.210 nan 0.000 0.413 395 E N 1.366 121.641 120.200 0.126 0.000 2.085 395 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 395 E C 2.433 179.135 176.600 0.171 0.000 0.994 395 E CA 2.204 58.685 56.400 0.135 0.000 0.801 395 E CB 0.128 29.889 29.700 0.101 0.000 0.743 395 E HN 0.521 nan 8.360 nan 0.000 0.453 396 K N 0.807 121.310 120.400 0.171 0.000 2.026 396 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 396 K C 2.011 178.732 176.600 0.201 0.000 1.048 396 K CA 1.416 57.824 56.287 0.201 0.000 0.929 396 K CB -1.030 31.613 32.500 0.238 0.000 0.713 396 K HN 0.138 nan 8.250 nan 0.000 0.439 397 L N 0.448 121.791 121.223 0.199 0.000 2.141 397 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 397 L C 2.886 179.891 176.870 0.225 0.000 1.094 397 L CA 1.264 56.213 54.840 0.182 0.000 0.763 397 L CB -0.173 41.986 42.059 0.166 0.000 0.908 397 L HN 0.474 nan 8.230 nan 0.000 0.437 398 S N -0.871 114.968 115.700 0.231 0.000 2.368 398 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 398 S C 1.952 176.758 174.600 0.343 0.000 1.029 398 S CA 1.831 60.193 58.200 0.270 0.000 0.988 398 S CB -0.050 63.284 63.200 0.224 0.000 0.838 398 S HN 0.421 nan 8.310 nan 0.000 0.462 399 T N 2.479 117.224 114.554 0.320 0.000 2.821 399 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 399 T C 1.663 176.593 174.700 0.384 0.000 1.046 399 T CA 1.098 63.408 62.100 0.350 0.000 1.139 399 T CB -0.363 68.762 68.868 0.427 0.000 0.871 399 T HN 0.255 nan 8.240 nan 0.000 0.454 400 L N 0.493 121.895 121.223 0.297 0.000 2.046 400 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 400 L C 2.106 179.178 176.870 0.337 0.000 1.077 400 L CA 1.680 56.670 54.840 0.250 0.000 0.747 400 L CB -0.923 41.173 42.059 0.062 0.000 0.896 400 L HN 0.299 nan 8.230 nan 0.000 0.432 401 Y N -1.119 119.320 120.300 0.232 0.000 2.165 401 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 401 Y C 2.438 178.488 175.900 0.250 0.000 1.155 401 Y CA 2.302 60.556 58.100 0.256 0.000 1.164 401 Y CB -0.589 38.036 38.460 0.275 0.000 0.978 401 Y HN 0.429 nan 8.280 nan 0.000 0.513 402 W N 0.144 121.528 121.300 0.140 0.000 2.338 402 W HA -0.264 4.396 4.660 -0.000 0.000 0.304 402 W C 0.494 176.894 176.519 -0.199 0.000 1.212 402 W CA 1.625 58.882 57.345 -0.147 0.000 1.264 402 W CB -0.607 28.479 29.460 -0.624 0.000 1.142 402 W HN 0.163 nan 8.180 nan 0.000 0.512 403 F N 0.912 121.043 119.950 0.301 0.000 2.645 403 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 403 F C 1.684 177.579 175.800 0.158 0.000 1.115 403 F CA 1.258 59.423 58.000 0.276 0.000 1.355 403 F CB -0.397 38.793 39.000 0.317 0.000 1.026 403 F HN -0.214 nan 8.300 nan 0.000 0.536 404 T N -5.592 109.057 114.554 0.158 0.000 3.349 404 T HA 0.079 4.429 4.350 -0.000 0.000 0.169 404 T C 1.625 176.267 174.700 -0.097 0.000 0.938 404 T CA 0.500 62.660 62.100 0.100 0.000 1.017 404 T CB -0.528 68.524 68.868 0.307 0.000 1.476 404 T HN -0.219 nan 8.240 nan 0.000 0.327 405 V N 2.205 122.084 119.914 -0.057 0.000 2.490 405 V HA -0.059 4.061 4.120 -0.000 0.000 0.250 405 V C 2.706 178.529 176.094 -0.452 0.000 1.061 405 V CA 2.401 64.624 62.300 -0.128 0.000 1.064 405 V CB -0.839 30.684 31.823 -0.499 0.000 0.670 405 V HN 0.502 nan 8.190 nan 0.000 0.461 406 E N -0.696 119.153 120.200 -0.584 0.000 2.099 406 E HA 0.083 4.432 4.350 -0.000 0.000 0.191 406 E C 0.900 176.793 176.600 -1.179 0.000 0.962 406 E CA 0.851 56.762 56.400 -0.815 0.000 0.826 406 E CB 0.178 29.421 29.700 -0.761 0.000 0.788 406 E HN 0.581 nan 8.360 nan 0.000 0.461 407 F N -0.572 119.102 119.950 -0.460 0.000 2.777 407 F HA 0.437 4.964 4.527 -0.000 0.000 0.361 407 F C 0.478 176.205 175.800 -0.121 0.000 1.254 407 F CA -0.405 57.439 58.000 -0.260 0.000 1.181 407 F CB 1.063 39.933 39.000 -0.217 0.000 1.082 407 F HN -0.060 nan 8.300 nan 0.000 0.510 408 G N 1.224 109.803 108.800 -0.368 0.000 2.444 408 G HA2 0.611 4.571 3.960 -0.000 0.000 0.268 408 G HA3 0.611 4.571 3.960 -0.000 0.000 0.268 408 G C -0.663 173.865 174.900 -0.620 0.000 1.203 408 G CA -0.268 44.534 45.100 -0.497 0.000 0.835 408 G HN 0.144 nan 8.290 nan 0.000 0.543 409 L N 0.175 121.321 121.223 -0.128 0.000 2.319 409 L HA 0.658 4.998 4.340 -0.000 0.000 0.267 409 L C 0.082 177.037 176.870 0.141 0.000 1.011 409 L CA -0.977 53.854 54.840 -0.014 0.000 0.818 409 L CB 2.245 44.267 42.059 -0.062 0.000 1.316 409 L HN 0.766 nan 8.230 nan 0.000 0.432 410 C N -0.992 118.335 119.300 0.045 0.000 2.898 410 C HA 0.863 5.323 4.460 -0.000 0.000 0.304 410 C C 0.020 174.922 174.990 -0.148 0.000 1.237 410 C CA -1.115 57.820 59.018 -0.138 0.000 1.529 410 C CB 0.987 28.457 27.740 -0.450 0.000 2.021 410 C HN 0.896 nan 8.230 nan 0.000 0.474 411 K N 1.198 121.500 120.400 -0.165 0.000 2.285 411 K HA 0.608 4.928 4.320 -0.000 0.000 0.286 411 K C -0.337 176.176 176.600 -0.146 0.000 1.072 411 K CA -0.030 56.182 56.287 -0.126 0.000 0.913 411 K CB 0.240 32.685 32.500 -0.090 0.000 1.067 411 K HN 0.864 nan 8.250 nan 0.000 0.479 412 Q N 1.313 121.042 119.800 -0.119 0.000 2.363 412 Q HA 0.367 4.706 4.340 -0.000 0.000 0.265 412 Q C 0.063 176.016 176.000 -0.078 0.000 1.032 412 Q CA -0.033 55.709 55.803 -0.102 0.000 0.746 412 Q CB 1.053 29.735 28.738 -0.094 0.000 1.237 412 Q HN 1.133 nan 8.270 nan 0.000 0.475 413 N N 1.416 120.076 118.700 -0.067 0.000 2.641 413 N HA -0.216 4.524 4.740 -0.000 0.000 0.267 413 N C 0.928 176.405 175.510 -0.055 0.000 1.087 413 N CA 1.302 54.320 53.050 -0.053 0.000 0.731 413 N CB -2.103 36.356 38.487 -0.046 0.000 0.886 413 N HN 1.173 nan 8.380 nan 0.000 0.547 414 G N -3.118 105.648 108.800 -0.055 0.000 2.270 414 G HA2 0.198 4.158 3.960 -0.000 0.000 0.268 414 G HA3 0.198 4.158 3.960 -0.000 0.000 0.268 414 G C 0.433 175.296 174.900 -0.062 0.000 0.982 414 G CA 2.131 47.200 45.100 -0.053 0.000 0.628 414 G HN 2.475 nan 8.290 nan 0.000 0.544 415 E N -0.234 119.923 120.200 -0.072 0.000 2.250 415 E HA 0.751 5.101 4.350 -0.000 0.000 0.269 415 E C -0.111 176.432 176.600 -0.095 0.000 1.018 415 E CA -0.064 56.284 56.400 -0.085 0.000 0.873 415 E CB 1.841 31.486 29.700 -0.092 0.000 1.134 415 E HN 1.009 nan 8.360 nan 0.000 0.403 416 V N 3.570 123.420 119.914 -0.107 0.000 2.370 416 V HA 0.435 4.554 4.120 -0.000 0.000 0.279 416 V C -0.121 175.895 176.094 -0.130 0.000 1.029 416 V CA -0.878 61.356 62.300 -0.111 0.000 0.870 416 V CB 0.969 32.728 31.823 -0.107 0.000 0.984 416 V HN 0.688 nan 8.190 nan 0.000 0.451 417 K N 2.838 123.170 120.400 -0.114 0.000 2.295 417 K HA 0.831 5.150 4.320 -0.000 0.000 0.239 417 K C -0.333 176.209 176.600 -0.097 0.000 0.991 417 K CA -0.659 55.561 56.287 -0.112 0.000 0.845 417 K CB 2.653 35.098 32.500 -0.092 0.000 1.197 417 K HN 0.658 nan 8.250 nan 0.000 0.441 418 A N 1.251 123.998 122.820 -0.123 0.000 2.301 418 A HA 0.449 4.769 4.320 -0.000 0.000 0.312 418 A C -0.171 177.339 177.584 -0.125 0.000 1.182 418 A CA -0.298 51.639 52.037 -0.166 0.000 0.826 418 A CB -0.022 18.846 19.000 -0.221 0.000 1.134 418 A HN 0.868 nan 8.150 nan 0.000 0.501 419 Y N 1.045 121.222 120.300 -0.204 0.000 2.448 419 Y HA 0.464 5.014 4.550 -0.000 0.000 0.257 419 Y C 0.907 176.602 175.900 -0.342 0.000 1.089 419 Y CA -0.315 57.637 58.100 -0.246 0.000 1.245 419 Y CB -0.440 37.995 38.460 -0.042 0.000 1.282 419 Y HN 0.628 nan 8.280 nan 0.000 0.529 420 G N 1.483 109.863 108.800 -0.698 0.000 2.313 420 G HA2 0.316 4.275 3.960 -0.000 0.000 0.250 420 G HA3 0.316 4.275 3.960 -0.000 0.000 0.250 420 G C 0.949 175.491 174.900 -0.597 0.000 1.281 420 G CA 0.176 44.867 45.100 -0.683 0.000 0.917 420 G HN 0.666 nan 8.290 nan 0.000 0.501 421 A N 2.737 125.157 122.820 -0.667 0.000 1.940 421 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 421 A C 2.625 179.868 177.584 -0.569 0.000 1.176 421 A CA 2.273 53.864 52.037 -0.743 0.000 0.631 421 A CB -0.691 17.519 19.000 -1.317 0.000 0.814 421 A HN 0.999 nan 8.150 nan 0.000 0.446 422 G N -0.505 107.920 108.800 -0.626 0.000 2.422 422 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 422 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 422 G C 1.508 176.265 174.900 -0.238 0.000 1.140 422 G CA 0.972 45.771 45.100 -0.502 0.000 0.775 422 G HN 0.453 nan 8.290 nan 0.000 0.545 423 L N -0.287 120.756 121.223 -0.301 0.000 2.049 423 L HA 0.144 4.484 4.340 -0.000 0.000 0.203 423 L C 2.666 179.436 176.870 -0.166 0.000 1.074 423 L CA 0.476 55.235 54.840 -0.134 0.000 0.749 423 L CB -0.424 41.523 42.059 -0.186 0.000 0.907 423 L HN 0.095 nan 8.230 nan 0.000 0.439 424 L N -0.245 120.832 121.223 -0.243 0.000 2.465 424 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 424 L C 1.992 178.848 176.870 -0.023 0.000 1.145 424 L CA 0.907 55.630 54.840 -0.195 0.000 0.834 424 L CB -0.324 41.470 42.059 -0.443 0.000 0.944 424 L HN 0.370 nan 8.230 nan 0.000 0.451 425 S N -3.420 112.246 115.700 -0.057 0.000 2.593 425 S HA 0.135 4.605 4.470 -0.000 0.000 0.236 425 S C 0.513 175.144 174.600 0.053 0.000 0.991 425 S CA -0.495 57.715 58.200 0.017 0.000 0.963 425 S CB 0.506 63.722 63.200 0.028 0.000 0.865 425 S HN 0.135 nan 8.310 nan 0.000 0.488 426 S N 0.367 116.088 115.700 0.036 0.000 2.707 426 S HA 0.452 4.922 4.470 -0.000 0.000 0.303 426 S C 0.093 174.710 174.600 0.027 0.000 1.132 426 S CA -0.700 57.554 58.200 0.089 0.000 1.046 426 S CB 0.785 64.088 63.200 0.172 0.000 1.004 426 S HN 0.346 nan 8.310 nan 0.000 0.483 427 Y N 4.880 125.134 120.300 -0.078 0.000 2.128 427 Y HA 0.007 4.557 4.550 -0.000 0.000 0.284 427 Y C 2.105 177.921 175.900 -0.139 0.000 1.154 427 Y CA 2.551 60.564 58.100 -0.146 0.000 1.149 427 Y CB -0.609 37.772 38.460 -0.132 0.000 0.976 427 Y HN 0.781 nan 8.280 nan 0.000 0.505 428 G N -0.707 108.176 108.800 0.139 0.000 2.421 428 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 428 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 428 G C 1.490 176.150 174.900 -0.401 0.000 1.171 428 G CA 1.089 46.207 45.100 0.030 0.000 0.775 428 G HN 0.459 nan 8.290 nan 0.000 0.543 429 E N 0.101 120.152 120.200 -0.249 0.000 2.208 429 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 429 E C 2.771 179.255 176.600 -0.194 0.000 0.988 429 E CA 0.985 57.230 56.400 -0.259 0.000 0.828 429 E CB -0.292 29.510 29.700 0.170 0.000 0.763 429 E HN 0.303 nan 8.360 nan 0.000 0.478 430 L N 0.152 121.226 121.223 -0.248 0.000 2.109 430 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 430 L C 2.854 179.486 176.870 -0.397 0.000 1.086 430 L CA 2.138 56.786 54.840 -0.320 0.000 0.760 430 L CB -2.094 39.727 42.059 -0.398 0.000 0.910 430 L HN 0.393 nan 8.230 nan 0.000 0.437 431 L N -1.033 119.905 121.223 -0.475 0.000 2.044 431 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 431 L C 2.720 179.477 176.870 -0.189 0.000 1.075 431 L CA 2.875 57.489 54.840 -0.376 0.000 0.747 431 L CB -1.970 39.869 42.059 -0.367 0.000 0.903 431 L HN 0.847 nan 8.230 nan 0.000 0.435 432 H N 0.069 118.939 119.070 -0.334 0.000 2.319 432 H HA -0.250 4.305 4.556 -0.000 0.000 0.299 432 H C 2.539 177.765 175.328 -0.170 0.000 1.092 432 H CA 2.894 58.778 56.048 -0.273 0.000 1.302 432 H CB -0.545 28.902 29.762 -0.525 0.000 1.373 432 H HN 0.775 nan 8.280 nan 0.000 0.497 433 C N 0.003 119.107 119.300 -0.326 0.000 2.422 433 C HA 0.000 4.460 4.460 -0.000 0.000 0.279 433 C C 2.308 177.028 174.990 -0.450 0.000 1.305 433 C CA 0.655 59.301 59.018 -0.620 0.000 1.757 433 C CB -1.258 25.953 27.740 -0.882 0.000 1.962 433 C HN 0.580 nan 8.230 nan 0.000 0.499 434 L N 2.159 123.224 121.223 -0.263 0.000 2.640 434 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 434 L C 1.562 178.333 176.870 -0.165 0.000 1.123 434 L CA 0.259 54.981 54.840 -0.196 0.000 0.900 434 L CB -0.405 41.558 42.059 -0.159 0.000 1.146 434 L HN 0.546 nan 8.230 nan 0.000 0.484 435 S N -0.588 115.004 115.700 -0.179 0.000 2.661 435 S HA 0.269 4.739 4.470 -0.000 0.000 0.265 435 S C 1.160 175.680 174.600 -0.134 0.000 1.225 435 S CA 0.246 58.364 58.200 -0.136 0.000 0.986 435 S CB 1.252 64.380 63.200 -0.119 0.000 1.008 435 S HN 0.207 nan 8.310 nan 0.000 0.565 436 E N -0.541 119.607 120.200 -0.087 0.000 2.435 436 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 436 E C 1.603 178.172 176.600 -0.052 0.000 1.029 436 E CA 0.949 57.311 56.400 -0.064 0.000 0.865 436 E CB -0.931 28.745 29.700 -0.041 0.000 0.833 436 E HN 0.845 nan 8.360 nan 0.000 0.510 437 E N 0.400 120.563 120.200 -0.061 0.000 2.051 437 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 437 E C -1.022 175.572 176.600 -0.010 0.000 0.991 437 E CA 0.768 57.163 56.400 -0.009 0.000 0.799 437 E CB -0.629 29.113 29.700 0.070 0.000 0.748 437 E HN 0.514 nan 8.360 nan 0.000 0.449 438 P HA 0.075 nan 4.420 nan 0.000 0.278 438 P C -0.856 176.457 177.300 0.022 0.000 1.258 438 P CA -0.016 63.099 63.100 0.025 0.000 0.811 438 P CB 0.830 32.613 31.700 0.137 0.000 1.063 439 E N 1.277 121.486 120.200 0.014 0.000 2.044 439 E HA 0.264 4.614 4.350 -0.000 0.000 0.282 439 E C -0.728 175.837 176.600 -0.058 0.000 1.031 439 E CA -0.650 55.729 56.400 -0.034 0.000 0.824 439 E CB 0.154 29.818 29.700 -0.060 0.000 1.076 439 E HN 0.305 nan 8.360 nan 0.000 0.395 440 I N 4.958 125.501 120.570 -0.045 0.000 2.325 440 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 440 I C 0.451 176.496 176.117 -0.120 0.000 1.019 440 I CA -0.060 61.206 61.300 -0.056 0.000 1.302 440 I CB 0.933 38.922 38.000 -0.019 0.000 1.401 440 I HN 0.280 nan 8.210 nan 0.000 0.485 441 R N 4.308 124.669 120.500 -0.232 0.000 2.787 441 R HA 0.821 5.161 4.340 -0.000 0.000 0.271 441 R C -0.479 175.805 176.300 -0.026 0.000 0.993 441 R CA -1.134 54.840 56.100 -0.211 0.000 0.993 441 R CB 1.522 31.550 30.300 -0.453 0.000 1.155 441 R HN 0.657 nan 8.270 nan 0.000 0.486 442 A N 1.825 124.689 122.820 0.074 0.000 2.462 442 A HA 0.134 4.454 4.320 -0.000 0.000 0.243 442 A C -0.496 177.298 177.584 0.350 0.000 1.076 442 A CA -0.147 51.992 52.037 0.169 0.000 0.773 442 A CB 0.009 19.071 19.000 0.103 0.000 1.010 442 A HN 0.614 nan 8.150 nan 0.000 0.493 443 F N 1.811 121.900 119.950 0.231 0.000 2.506 443 F HA 0.418 4.945 4.527 -0.000 0.000 0.371 443 F C -0.071 175.823 175.800 0.157 0.000 1.078 443 F CA -0.255 57.900 58.000 0.258 0.000 1.195 443 F CB 0.449 39.563 39.000 0.190 0.000 1.099 443 F HN 0.605 nan 8.300 nan 0.000 0.548 444 D N 7.806 127.865 120.400 -0.569 0.000 2.686 444 D HA 0.393 5.033 4.640 -0.000 0.000 0.249 444 D C -2.251 173.594 176.300 -0.759 0.000 1.260 444 D CA -1.925 51.713 54.000 -0.604 0.000 0.910 444 D CB 2.206 42.895 40.800 -0.185 0.000 1.323 444 D HN 0.172 nan 8.370 nan 0.000 0.561 445 P HA -0.149 nan 4.420 nan 0.000 0.216 445 P C 0.976 178.071 177.300 -0.342 0.000 1.150 445 P CA 0.786 63.570 63.100 -0.527 0.000 0.837 445 P CB 0.370 31.855 31.700 -0.358 0.000 0.786 446 E N -0.161 119.999 120.200 -0.066 0.000 2.072 446 E HA -0.119 4.230 4.350 -0.000 0.000 0.191 446 E C 1.986 178.584 176.600 -0.003 0.000 0.985 446 E CA 1.479 57.942 56.400 0.105 0.000 0.801 446 E CB -1.099 28.681 29.700 0.133 0.000 0.750 446 E HN 0.060 nan 8.360 nan 0.000 0.452 447 A N 0.660 123.431 122.820 -0.081 0.000 1.873 447 A HA -0.008 4.311 4.320 -0.000 0.000 0.215 447 A C 2.423 179.888 177.584 -0.198 0.000 1.186 447 A CA 2.021 54.027 52.037 -0.052 0.000 0.616 447 A CB -0.979 18.050 19.000 0.049 0.000 0.823 447 A HN 0.348 nan 8.150 nan 0.000 0.442 448 A N -0.115 122.382 122.820 -0.538 0.000 1.902 448 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 448 A C 2.476 179.979 177.584 -0.134 0.000 1.181 448 A CA 2.020 53.608 52.037 -0.748 0.000 0.623 448 A CB -0.999 17.602 19.000 -0.664 0.000 0.818 448 A HN 1.085 nan 8.150 nan 0.000 0.443 449 A N -0.283 122.500 122.820 -0.061 0.000 2.019 449 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 449 A C 1.997 179.670 177.584 0.148 0.000 1.164 449 A CA 1.942 54.024 52.037 0.075 0.000 0.644 449 A CB -0.776 18.249 19.000 0.041 0.000 0.805 449 A HN 1.207 nan 8.150 nan 0.000 0.449 450 V N -2.987 116.992 119.914 0.109 0.000 3.578 450 V HA 0.228 4.348 4.120 -0.000 0.000 0.290 450 V C 0.548 176.722 176.094 0.134 0.000 1.376 450 V CA 0.323 62.694 62.300 0.119 0.000 1.083 450 V CB -0.701 31.177 31.823 0.092 0.000 0.911 450 V HN 0.394 nan 8.190 nan 0.000 0.433 451 Q N 2.963 122.854 119.800 0.152 0.000 2.293 451 Q HA 0.406 4.746 4.340 -0.000 0.000 0.263 451 Q C -2.649 173.555 176.000 0.341 0.000 1.002 451 Q CA -1.589 54.318 55.803 0.174 0.000 0.910 451 Q CB 0.910 29.655 28.738 0.012 0.000 1.185 451 Q HN 0.377 nan 8.270 nan 0.000 0.401 452 P HA 0.200 nan 4.420 nan 0.000 0.274 452 P C -1.580 175.937 177.300 0.361 0.000 1.231 452 P CA -0.083 63.136 63.100 0.199 0.000 0.790 452 P CB 0.326 32.072 31.700 0.078 0.000 0.951 453 Y N -1.181 119.178 120.300 0.098 0.000 2.670 453 Y HA 0.744 5.294 4.550 -0.000 0.000 0.334 453 Y C -1.259 174.587 175.900 -0.089 0.000 1.185 453 Y CA -1.371 56.759 58.100 0.050 0.000 1.053 453 Y CB 1.013 39.415 38.460 -0.097 0.000 1.298 453 Y HN 0.403 nan 8.280 nan 0.000 0.459 454 Q N -0.360 119.519 119.800 0.131 0.000 2.495 454 Q HA 0.495 4.834 4.340 -0.000 0.000 0.287 454 Q C -1.544 174.599 176.000 0.237 0.000 1.078 454 Q CA -0.665 55.173 55.803 0.060 0.000 0.793 454 Q CB 2.220 30.985 28.738 0.045 0.000 1.459 454 Q HN 0.657 nan 8.270 nan 0.000 0.422 455 D N -0.914 119.626 120.400 0.233 0.000 2.538 455 D HA 0.181 4.821 4.640 -0.000 0.000 0.231 455 D C 0.992 177.444 176.300 0.252 0.000 1.229 455 D CA 0.459 54.690 54.000 0.383 0.000 0.828 455 D CB 0.187 41.279 40.800 0.487 0.000 1.035 455 D HN 0.610 nan 8.370 nan 0.000 0.495 456 Q N 0.439 120.327 119.800 0.146 0.000 2.252 456 Q HA 0.409 4.748 4.340 -0.000 0.000 0.195 456 Q C 1.660 177.632 176.000 -0.046 0.000 0.974 456 Q CA 1.491 57.335 55.803 0.069 0.000 0.846 456 Q CB -1.177 27.584 28.738 0.038 0.000 0.943 456 Q HN 0.521 nan 8.270 nan 0.000 0.516 457 T N -1.237 113.260 114.554 -0.095 0.000 2.902 457 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 457 T C 0.002 174.580 174.700 -0.203 0.000 1.048 457 T CA -0.718 61.220 62.100 -0.270 0.000 0.941 457 T CB 0.205 68.924 68.868 -0.249 0.000 1.432 457 T HN 0.300 nan 8.240 nan 0.000 0.586 458 Y N 0.960 121.164 120.300 -0.161 0.000 2.385 458 Y HA 0.309 4.859 4.550 -0.000 0.000 0.346 458 Y C 1.077 176.878 175.900 -0.165 0.000 1.270 458 Y CA -0.753 57.221 58.100 -0.210 0.000 1.472 458 Y CB 0.298 38.429 38.460 -0.549 0.000 1.354 458 Y HN 0.361 nan 8.280 nan 0.000 0.611 459 Q N 0.646 120.434 119.800 -0.019 0.000 2.304 459 Q HA 0.108 4.448 4.340 -0.000 0.000 0.260 459 Q C 1.016 176.949 176.000 -0.112 0.000 0.965 459 Q CA 0.233 55.912 55.803 -0.206 0.000 0.898 459 Q CB 1.119 29.481 28.738 -0.628 0.000 1.196 459 Q HN 0.847 nan 8.270 nan 0.000 0.402 460 S N 0.784 116.466 115.700 -0.029 0.000 2.446 460 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 460 S C 0.817 175.377 174.600 -0.067 0.000 1.016 460 S CA -0.021 58.202 58.200 0.037 0.000 0.943 460 S CB 0.438 63.668 63.200 0.051 0.000 0.786 460 S HN 0.300 nan 8.310 nan 0.000 0.508 461 V N 1.594 121.401 119.914 -0.178 0.000 2.588 461 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 461 V C -1.498 174.394 176.094 -0.336 0.000 1.042 461 V CA -0.902 61.261 62.300 -0.228 0.000 0.877 461 V CB 1.357 33.049 31.823 -0.218 0.000 0.996 461 V HN 0.372 nan 8.190 nan 0.000 0.425 462 Y N 3.039 123.294 120.300 -0.075 0.000 2.499 462 Y HA 0.704 5.254 4.550 -0.000 0.000 0.347 462 Y C -0.598 175.200 175.900 -0.168 0.000 0.987 462 Y CA -0.992 57.136 58.100 0.047 0.000 1.044 462 Y CB 2.045 40.535 38.460 0.050 0.000 1.245 462 Y HN 0.498 nan 8.280 nan 0.000 0.461 463 F N 1.609 121.742 119.950 0.305 0.000 2.444 463 F HA 0.567 5.094 4.527 -0.000 0.000 0.342 463 F C -0.287 175.638 175.800 0.208 0.000 1.121 463 F CA -1.007 57.136 58.000 0.238 0.000 0.997 463 F CB 1.583 40.771 39.000 0.313 0.000 1.130 463 F HN 0.157 nan 8.300 nan 0.000 0.454 464 V N 4.179 124.271 119.914 0.297 0.000 2.435 464 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 464 V C -0.472 175.745 176.094 0.206 0.000 1.030 464 V CA -0.385 62.022 62.300 0.178 0.000 0.881 464 V CB 1.558 33.423 31.823 0.070 0.000 0.983 464 V HN 0.816 nan 8.190 nan 0.000 0.445 465 S N 4.783 120.542 115.700 0.097 0.000 2.565 465 S HA 0.500 4.970 4.470 -0.000 0.000 0.290 465 S C 0.615 175.175 174.600 -0.066 0.000 1.150 465 S CA -0.722 57.508 58.200 0.050 0.000 1.058 465 S CB 1.750 64.859 63.200 -0.150 0.000 1.032 465 S HN 0.725 nan 8.310 nan 0.000 0.510 466 E N 1.394 121.581 120.200 -0.021 0.000 2.077 466 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 466 E C 0.902 177.412 176.600 -0.149 0.000 0.989 466 E CA 1.410 57.774 56.400 -0.060 0.000 0.800 466 E CB -0.216 29.476 29.700 -0.012 0.000 0.746 466 E HN 0.869 nan 8.360 nan 0.000 0.452 467 S N -2.192 113.383 115.700 -0.207 0.000 2.636 467 S HA 0.325 4.794 4.470 -0.000 0.000 0.268 467 S C 0.259 174.622 174.600 -0.396 0.000 1.159 467 S CA -0.747 57.264 58.200 -0.316 0.000 0.815 467 S CB -0.055 63.058 63.200 -0.145 0.000 1.130 467 S HN -0.098 nan 8.310 nan 0.000 0.471 468 F N 1.102 120.926 119.950 -0.209 0.000 2.206 468 F HA 0.137 4.664 4.527 -0.000 0.000 0.298 468 F C 3.021 178.729 175.800 -0.154 0.000 1.090 468 F CA 1.384 59.207 58.000 -0.295 0.000 1.323 468 F CB -0.735 38.092 39.000 -0.288 0.000 1.028 468 F HN 0.636 nan 8.300 nan 0.000 0.492 469 S N -0.251 115.498 115.700 0.083 0.000 2.370 469 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 469 S C 1.872 176.521 174.600 0.082 0.000 1.033 469 S CA 1.908 60.155 58.200 0.079 0.000 1.011 469 S CB -0.475 62.758 63.200 0.055 0.000 0.852 469 S HN 0.496 nan 8.310 nan 0.000 0.457 470 D N 0.302 120.734 120.400 0.053 0.000 2.117 470 D HA 0.040 4.680 4.640 -0.000 0.000 0.198 470 D C 1.985 178.386 176.300 0.168 0.000 0.982 470 D CA 1.144 55.195 54.000 0.085 0.000 0.828 470 D CB -0.293 40.539 40.800 0.053 0.000 0.967 470 D HN 0.371 nan 8.370 nan 0.000 0.464 471 A N 0.390 123.303 122.820 0.155 0.000 1.933 471 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 471 A C 2.137 180.009 177.584 0.481 0.000 1.175 471 A CA 1.465 53.686 52.037 0.306 0.000 0.628 471 A CB -0.581 18.291 19.000 -0.213 0.000 0.814 471 A HN 0.193 nan 8.150 nan 0.000 0.444 472 K N -0.655 119.962 120.400 0.362 0.000 2.097 472 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 472 K C 1.241 178.004 176.600 0.271 0.000 1.050 472 K CA 1.491 58.030 56.287 0.420 0.000 0.938 472 K CB -0.131 32.547 32.500 0.298 0.000 0.718 472 K HN 0.376 nan 8.250 nan 0.000 0.442 473 D N 0.606 121.131 120.400 0.207 0.000 2.117 473 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 473 D C 1.703 178.099 176.300 0.160 0.000 0.982 473 D CA 1.116 55.206 54.000 0.150 0.000 0.828 473 D CB 0.085 40.952 40.800 0.112 0.000 0.967 473 D HN 0.176 nan 8.370 nan 0.000 0.464 474 K N 0.090 120.616 120.400 0.209 0.000 2.057 474 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 474 K C 2.078 178.802 176.600 0.207 0.000 1.049 474 K CA 0.477 56.870 56.287 0.177 0.000 0.931 474 K CB -0.208 32.396 32.500 0.174 0.000 0.714 474 K HN 0.036 nan 8.250 nan 0.000 0.440 475 L N 1.421 122.831 121.223 0.312 0.000 2.046 475 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 475 L C 2.540 179.528 176.870 0.197 0.000 1.077 475 L CA 2.109 57.106 54.840 0.262 0.000 0.747 475 L CB -0.675 41.519 42.059 0.226 0.000 0.896 475 L HN 0.053 nan 8.230 nan 0.000 0.432 476 R N -0.751 119.841 120.500 0.153 0.000 2.105 476 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 476 R C 2.261 178.612 176.300 0.085 0.000 1.135 476 R CA 2.006 58.165 56.100 0.099 0.000 0.967 476 R CB -1.962 28.389 30.300 0.086 0.000 0.861 476 R HN 0.637 nan 8.270 nan 0.000 0.442 477 S N -0.886 114.874 115.700 0.101 0.000 2.371 477 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 477 S C 1.867 176.509 174.600 0.070 0.000 1.029 477 S CA 1.039 59.281 58.200 0.070 0.000 0.978 477 S CB -0.456 62.785 63.200 0.067 0.000 0.833 477 S HN 0.706 nan 8.310 nan 0.000 0.466 478 Y N 2.471 122.774 120.300 0.005 0.000 2.145 478 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 478 Y C 2.380 178.273 175.900 -0.012 0.000 1.145 478 Y CA 1.242 59.339 58.100 -0.005 0.000 1.148 478 Y CB -0.697 37.768 38.460 0.008 0.000 0.981 478 Y HN 0.213 nan 8.280 nan 0.000 0.507 479 A N -0.176 122.722 122.820 0.131 0.000 2.019 479 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 479 A C 2.486 180.022 177.584 -0.080 0.000 1.164 479 A CA 1.921 53.974 52.037 0.026 0.000 0.644 479 A CB -1.510 17.530 19.000 0.067 0.000 0.805 479 A HN 0.657 nan 8.150 nan 0.000 0.449 480 S N 0.621 116.285 115.700 -0.060 0.000 2.423 480 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 480 S C 1.806 176.339 174.600 -0.111 0.000 1.014 480 S CA 1.132 59.290 58.200 -0.071 0.000 0.965 480 S CB -0.319 62.859 63.200 -0.036 0.000 0.785 480 S HN 0.737 nan 8.310 nan 0.000 0.495 481 R N 0.486 120.890 120.500 -0.160 0.000 2.721 481 R HA 0.512 4.851 4.340 -0.000 0.000 0.296 481 R C -0.630 175.526 176.300 -0.240 0.000 1.174 481 R CA -0.230 55.762 56.100 -0.179 0.000 1.129 481 R CB -0.520 29.682 30.300 -0.163 0.000 1.316 481 R HN 0.333 nan 8.270 nan 0.000 0.571 482 I N 1.906 122.338 120.570 -0.232 0.000 2.353 482 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 482 I C 0.614 176.627 176.117 -0.173 0.000 0.992 482 I CA -0.367 60.802 61.300 -0.218 0.000 1.268 482 I CB 1.660 39.542 38.000 -0.198 0.000 1.387 482 I HN 0.390 nan 8.210 nan 0.000 0.478 483 Q N 7.305 127.021 119.800 -0.141 0.000 2.337 483 Q HA 0.258 4.598 4.340 -0.000 0.000 0.255 483 Q C -0.200 175.707 176.000 -0.155 0.000 1.205 483 Q CA 0.163 55.896 55.803 -0.118 0.000 0.902 483 Q CB -0.031 28.662 28.738 -0.074 0.000 1.433 483 Q HN 0.665 nan 8.270 nan 0.000 0.471 484 R N 2.765 123.137 120.500 -0.214 0.000 2.515 484 R HA 0.394 4.734 4.340 -0.000 0.000 0.278 484 R C -2.278 173.828 176.300 -0.323 0.000 1.107 484 R CA -1.509 54.365 56.100 -0.376 0.000 0.945 484 R CB 2.163 32.093 30.300 -0.618 0.000 1.219 484 R HN 0.546 nan 8.270 nan 0.000 0.434 485 P HA 0.136 nan 4.420 nan 0.000 0.256 485 P C -1.037 176.346 177.300 0.138 0.000 1.384 485 P CA 0.246 63.356 63.100 0.016 0.000 0.879 485 P CB -0.103 31.680 31.700 0.140 0.000 1.403 486 F N -3.743 116.211 119.950 0.005 0.000 2.817 486 F HA 0.735 5.262 4.527 -0.000 0.000 0.317 486 F C -1.009 174.782 175.800 -0.014 0.000 1.168 486 F CA -1.350 56.655 58.000 0.008 0.000 0.911 486 F CB 0.531 39.553 39.000 0.036 0.000 1.337 486 F HN -0.303 nan 8.300 nan 0.000 0.464 487 S N 0.033 115.835 115.700 0.170 0.000 2.709 487 S HA 0.929 5.399 4.470 -0.000 0.000 0.302 487 S C -1.369 173.362 174.600 0.218 0.000 1.127 487 S CA -0.142 58.096 58.200 0.063 0.000 0.905 487 S CB 1.802 65.008 63.200 0.011 0.000 1.151 487 S HN 1.544 nan 8.310 nan 0.000 0.510 488 V N 0.323 120.300 119.914 0.105 0.000 2.962 488 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 488 V C -1.038 175.086 176.094 0.050 0.000 1.099 488 V CA -0.838 61.523 62.300 0.102 0.000 0.971 488 V CB 1.600 33.461 31.823 0.063 0.000 1.028 488 V HN 0.911 nan 8.190 nan 0.000 0.430 489 K N 2.511 122.944 120.400 0.055 0.000 2.482 489 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 489 K C -1.763 174.883 176.600 0.076 0.000 0.936 489 K CA -0.695 55.626 56.287 0.057 0.000 0.791 489 K CB 2.252 34.780 32.500 0.046 0.000 1.213 489 K HN 0.740 nan 8.250 nan 0.000 0.428 490 F N 3.092 122.994 119.950 -0.079 0.000 2.412 490 F HA 0.202 4.729 4.527 -0.000 0.000 0.348 490 F C 0.026 175.806 175.800 -0.035 0.000 1.102 490 F CA -0.245 57.692 58.000 -0.105 0.000 1.196 490 F CB 0.868 39.781 39.000 -0.144 0.000 1.144 490 F HN 0.467 nan 8.300 nan 0.000 0.541 491 D N 8.411 128.429 120.400 -0.637 0.000 2.467 491 D HA 0.266 4.905 4.640 -0.000 0.000 0.220 491 D C -1.878 173.933 176.300 -0.816 0.000 1.103 491 D CA -2.424 51.302 54.000 -0.457 0.000 0.886 491 D CB 1.441 42.107 40.800 -0.224 0.000 1.025 491 D HN 0.262 nan 8.370 nan 0.000 0.514 492 P HA -0.112 nan 4.420 nan 0.000 0.226 492 P C 0.919 178.052 177.300 -0.279 0.000 1.153 492 P CA 0.637 63.480 63.100 -0.427 0.000 0.777 492 P CB 0.198 31.823 31.700 -0.126 0.000 0.794 493 Y N 1.258 121.448 120.300 -0.184 0.000 2.184 493 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 493 Y C 2.646 178.491 175.900 -0.091 0.000 1.129 493 Y CA 2.217 60.256 58.100 -0.101 0.000 1.144 493 Y CB -1.320 37.091 38.460 -0.082 0.000 0.995 493 Y HN 0.078 nan 8.280 nan 0.000 0.513 494 T N -3.617 110.955 114.554 0.030 0.000 3.040 494 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 494 T C 0.447 175.132 174.700 -0.025 0.000 1.058 494 T CA -0.072 62.031 62.100 0.005 0.000 0.988 494 T CB -0.302 68.566 68.868 -0.001 0.000 0.993 494 T HN 0.102 nan 8.240 nan 0.000 0.519 495 L N 0.440 121.576 121.223 -0.144 0.000 3.601 495 L HA -0.072 4.268 4.340 -0.000 0.000 0.469 495 L C 0.384 177.342 176.870 0.146 0.000 1.294 495 L CA 0.659 55.467 54.840 -0.054 0.000 0.829 495 L CB -2.248 39.931 42.059 0.201 0.000 1.628 495 L HN 0.692 nan 8.230 nan 0.000 0.868 496 A N -0.227 122.535 122.820 -0.096 0.000 2.386 496 A HA 0.944 5.263 4.320 -0.000 0.000 0.308 496 A C -0.318 177.249 177.584 -0.028 0.000 1.128 496 A CA -0.653 51.434 52.037 0.083 0.000 0.789 496 A CB 1.585 20.593 19.000 0.013 0.000 1.325 496 A HN 0.119 nan 8.150 nan 0.000 0.437 497 I N 1.896 122.509 120.570 0.071 0.000 2.339 497 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 497 I C -0.949 175.195 176.117 0.045 0.000 0.994 497 I CA -0.511 60.805 61.300 0.027 0.000 1.191 497 I CB 1.198 39.225 38.000 0.045 0.000 1.343 497 I HN 0.478 nan 8.210 nan 0.000 0.458 498 D N 6.236 126.652 120.400 0.027 0.000 2.317 498 D HA 0.230 4.870 4.640 -0.000 0.000 0.234 498 D C -0.154 176.181 176.300 0.059 0.000 1.112 498 D CA -0.229 53.786 54.000 0.025 0.000 0.840 498 D CB 2.313 43.116 40.800 0.005 0.000 1.078 498 D HN 0.065 nan 8.370 nan 0.000 0.486 499 V N 4.031 123.976 119.914 0.051 0.000 2.389 499 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 499 V C 0.609 176.742 176.094 0.066 0.000 1.049 499 V CA -0.467 61.873 62.300 0.067 0.000 0.932 499 V CB 0.428 32.221 31.823 -0.050 0.000 1.011 499 V HN 0.338 nan 8.190 nan 0.000 0.475 500 L N 6.094 127.391 121.223 0.123 0.000 2.358 500 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 500 L C 0.460 177.412 176.870 0.138 0.000 1.136 500 L CA -0.247 54.653 54.840 0.099 0.000 0.970 500 L CB 0.206 42.314 42.059 0.081 0.000 1.314 500 L HN 0.749 nan 8.230 nan 0.000 0.427 501 D N -0.651 119.810 120.400 0.100 0.000 2.503 501 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 501 D C 0.284 176.625 176.300 0.069 0.000 1.183 501 D CA -0.045 54.024 54.000 0.115 0.000 0.827 501 D CB 0.583 41.429 40.800 0.077 0.000 1.034 501 D HN 0.348 nan 8.370 nan 0.000 0.510 502 S N -1.436 114.293 115.700 0.048 0.000 2.570 502 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 502 S C -2.535 172.081 174.600 0.027 0.000 1.149 502 S CA -1.049 57.170 58.200 0.033 0.000 0.837 502 S CB 2.110 65.323 63.200 0.021 0.000 1.124 502 S HN -0.285 nan 8.310 nan 0.000 0.465 503 P HA -0.020 nan 4.420 nan 0.000 0.218 503 P C 1.430 178.738 177.300 0.013 0.000 1.149 503 P CA 1.010 64.120 63.100 0.017 0.000 0.817 503 P CB 0.113 31.821 31.700 0.014 0.000 0.785 504 Q N -0.134 119.672 119.800 0.010 0.000 2.167 504 Q HA -0.069 4.270 4.340 -0.000 0.000 0.202 504 Q C 2.079 178.082 176.000 0.005 0.000 0.970 504 Q CA 1.721 57.527 55.803 0.005 0.000 0.855 504 Q CB -1.162 27.577 28.738 0.002 0.000 0.911 504 Q HN 0.131 nan 8.270 nan 0.000 0.438 505 A N -0.916 121.909 122.820 0.009 0.000 1.898 505 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 505 A C 2.190 179.782 177.584 0.013 0.000 1.181 505 A CA 1.514 53.557 52.037 0.010 0.000 0.620 505 A CB -0.647 18.364 19.000 0.018 0.000 0.819 505 A HN 0.252 nan 8.150 nan 0.000 0.442 506 V N 0.953 120.878 119.914 0.018 0.000 2.358 506 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 506 V C 2.662 178.763 176.094 0.011 0.000 1.047 506 V CA 2.259 64.569 62.300 0.018 0.000 1.035 506 V CB -0.924 30.912 31.823 0.021 0.000 0.658 506 V HN 0.846 nan 8.190 nan 0.000 0.452 507 R N 1.087 121.591 120.500 0.007 0.000 2.189 507 R HA -0.106 4.234 4.340 -0.000 0.000 0.218 507 R C 2.240 178.539 176.300 -0.003 0.000 1.074 507 R CA 1.485 57.587 56.100 0.003 0.000 0.991 507 R CB -0.552 29.749 30.300 0.002 0.000 0.883 507 R HN 0.441 nan 8.270 nan 0.000 0.457 508 R N 0.416 120.913 120.500 -0.005 0.000 2.075 508 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 508 R C 1.493 177.784 176.300 -0.015 0.000 1.126 508 R CA 1.833 57.925 56.100 -0.013 0.000 0.963 508 R CB -0.168 30.124 30.300 -0.015 0.000 0.858 508 R HN 0.274 nan 8.270 nan 0.000 0.435 509 S N 0.913 116.610 115.700 -0.005 0.000 2.387 509 S HA -0.075 4.394 4.470 -0.000 0.000 0.226 509 S C 1.639 176.241 174.600 0.002 0.000 1.026 509 S CA 0.737 58.937 58.200 -0.001 0.000 0.972 509 S CB -0.166 63.040 63.200 0.010 0.000 0.814 509 S HN 0.279 nan 8.310 nan 0.000 0.477 510 L N 2.248 123.473 121.223 0.003 0.000 2.083 510 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 510 L C 2.072 178.941 176.870 -0.002 0.000 1.083 510 L CA 1.775 56.618 54.840 0.004 0.000 0.752 510 L CB -0.668 41.394 42.059 0.006 0.000 0.899 510 L HN 0.267 nan 8.230 nan 0.000 0.433 511 E N -0.872 119.323 120.200 -0.009 0.000 2.097 511 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 511 E C 2.060 178.647 176.600 -0.022 0.000 1.000 511 E CA 1.214 57.604 56.400 -0.016 0.000 0.804 511 E CB -0.441 29.244 29.700 -0.024 0.000 0.740 511 E HN 0.664 nan 8.360 nan 0.000 0.454 512 G N 0.045 108.831 108.800 -0.023 0.000 2.404 512 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 512 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 512 G C 1.650 176.550 174.900 -0.000 0.000 1.174 512 G CA 0.851 45.938 45.100 -0.021 0.000 0.780 512 G HN 0.209 nan 8.290 nan 0.000 0.537 513 V N 0.631 120.549 119.914 0.008 0.000 2.332 513 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 513 V C 2.914 179.012 176.094 0.007 0.000 1.055 513 V CA 2.211 64.519 62.300 0.014 0.000 1.038 513 V CB -0.619 31.214 31.823 0.016 0.000 0.651 513 V HN 0.429 nan 8.190 nan 0.000 0.450 514 Q N -0.542 119.259 119.800 0.001 0.000 2.124 514 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 514 Q C 2.047 178.041 176.000 -0.009 0.000 0.977 514 Q CA 1.771 57.573 55.803 -0.001 0.000 0.850 514 Q CB -0.250 28.487 28.738 -0.002 0.000 0.901 514 Q HN 0.643 nan 8.270 nan 0.000 0.429 515 D N 0.554 120.943 120.400 -0.018 0.000 2.144 515 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 515 D C 1.573 177.850 176.300 -0.038 0.000 0.978 515 D CA 0.949 54.929 54.000 -0.034 0.000 0.833 515 D CB -0.063 40.712 40.800 -0.041 0.000 0.961 515 D HN 0.301 nan 8.370 nan 0.000 0.470 516 E N 0.185 120.376 120.200 -0.014 0.000 2.077 516 E HA -0.086 4.263 4.350 -0.000 0.000 0.193 516 E C 2.259 178.851 176.600 -0.014 0.000 0.989 516 E CA 0.395 56.791 56.400 -0.006 0.000 0.800 516 E CB -0.032 29.678 29.700 0.016 0.000 0.746 516 E HN 0.261 nan 8.360 nan 0.000 0.452 517 L N 1.090 122.309 121.223 -0.006 0.000 2.141 517 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 517 L C 1.960 178.829 176.870 -0.002 0.000 1.094 517 L CA 0.710 55.552 54.840 0.002 0.000 0.763 517 L CB -0.230 41.836 42.059 0.011 0.000 0.908 517 L HN 0.103 nan 8.230 nan 0.000 0.437 518 D N -0.537 119.847 120.400 -0.027 0.000 2.117 518 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 518 D C 2.087 178.276 176.300 -0.184 0.000 0.987 518 D CA 1.564 55.533 54.000 -0.052 0.000 0.829 518 D CB 0.024 40.778 40.800 -0.076 0.000 0.961 518 D HN 0.250 nan 8.370 nan 0.000 0.460 519 T N 1.440 115.878 114.554 -0.193 0.000 2.652 519 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 519 T C 2.241 176.901 174.700 -0.066 0.000 1.039 519 T CA 0.679 62.661 62.100 -0.197 0.000 1.153 519 T CB -0.290 68.514 68.868 -0.105 0.000 0.863 519 T HN 0.134 nan 8.240 nan 0.000 0.428 520 L N 0.699 121.913 121.223 -0.016 0.000 2.083 520 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 520 L C 3.076 179.980 176.870 0.056 0.000 1.083 520 L CA 1.166 56.019 54.840 0.023 0.000 0.752 520 L CB -0.758 41.313 42.059 0.020 0.000 0.899 520 L HN 0.247 nan 8.230 nan 0.000 0.433 521 A N -0.492 122.373 122.820 0.076 0.000 1.902 521 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 521 A C 1.998 179.690 177.584 0.180 0.000 1.181 521 A CA 1.620 53.726 52.037 0.116 0.000 0.623 521 A CB -0.705 18.372 19.000 0.129 0.000 0.818 521 A HN 0.388 nan 8.150 nan 0.000 0.443 522 H N -0.060 119.020 119.070 0.016 0.000 2.353 522 H HA 0.045 4.601 4.556 -0.000 0.000 0.300 522 H C 2.476 177.816 175.328 0.020 0.000 1.090 522 H CA 1.258 57.316 56.048 0.017 0.000 1.327 522 H CB -0.608 29.164 29.762 0.017 0.000 1.383 522 H HN 0.491 nan 8.280 nan 0.000 0.508 523 A N 0.738 123.652 122.820 0.156 0.000 1.883 523 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 523 A C 2.465 180.093 177.584 0.074 0.000 1.186 523 A CA 1.626 53.721 52.037 0.096 0.000 0.624 523 A CB -0.967 18.074 19.000 0.068 0.000 0.822 523 A HN 0.353 nan 8.150 nan 0.000 0.444 524 L N 0.431 121.695 121.223 0.067 0.000 2.131 524 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 524 L C 2.971 179.865 176.870 0.040 0.000 1.092 524 L CA 1.582 56.451 54.840 0.049 0.000 0.759 524 L CB -0.450 41.636 42.059 0.044 0.000 0.903 524 L HN 0.631 nan 8.230 nan 0.000 0.435 525 S N -0.349 115.375 115.700 0.040 0.000 2.414 525 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 525 S C 2.086 176.696 174.600 0.017 0.000 1.022 525 S CA 0.583 58.793 58.200 0.018 0.000 0.958 525 S CB -0.175 63.022 63.200 -0.006 0.000 0.797 525 S HN 0.314 nan 8.310 nan 0.000 0.493 526 A N 1.501 124.341 122.820 0.033 0.000 1.970 526 A HA 0.370 4.690 4.320 -0.000 0.000 0.216 526 A C 1.048 178.652 177.584 0.033 0.000 1.170 526 A CA 0.119 52.176 52.037 0.033 0.000 0.645 526 A CB -0.666 18.366 19.000 0.053 0.000 0.816 526 A HN 0.569 nan 8.150 nan 0.000 0.447 527 I N 0.506 121.100 120.570 0.040 0.000 2.710 527 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 527 I C 0.956 177.089 176.117 0.027 0.000 1.181 527 I CA 0.342 61.665 61.300 0.039 0.000 1.430 527 I CB 0.689 38.715 38.000 0.043 0.000 1.367 527 I HN 0.260 nan 8.210 nan 0.000 0.577 528 G N 3.210 112.025 108.800 0.024 0.000 2.816 528 G HA2 0.579 4.539 3.960 -0.000 0.000 0.288 528 G HA3 0.579 4.539 3.960 -0.000 0.000 0.288 528 G C 0.257 175.167 174.900 0.018 0.000 1.334 528 G CA -0.132 44.978 45.100 0.016 0.000 0.978 528 G HN 0.679 nan 8.290 nan 0.000 0.493 529 A N -0.787 122.041 122.820 0.013 0.000 2.123 529 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 529 A C 0.846 178.436 177.584 0.011 0.000 1.152 529 A CA 0.637 52.682 52.037 0.013 0.000 0.728 529 A CB -0.225 18.781 19.000 0.010 0.000 0.814 529 A HN 0.540 nan 8.150 nan 0.000 0.464 530 E N 1.821 122.025 120.200 0.007 0.000 2.360 530 E HA 0.201 4.551 4.350 -0.000 0.000 0.269 530 E C -0.695 175.907 176.600 0.004 0.000 1.022 530 E CA -0.144 56.256 56.400 0.001 0.000 0.887 530 E CB 0.249 29.945 29.700 -0.007 0.000 0.990 530 E HN 0.258 nan 8.360 nan 0.000 0.426 531 N N 2.910 121.613 118.700 0.005 0.000 2.415 531 N HA 0.118 4.858 4.740 -0.000 0.000 0.246 531 N C -0.755 174.754 175.510 -0.002 0.000 1.078 531 N CA -0.407 52.652 53.050 0.015 0.000 0.942 531 N CB 0.267 38.764 38.487 0.018 0.000 1.140 531 N HN 0.235 nan 8.380 nan 0.000 0.501 532 L N 2.367 123.575 121.223 -0.025 0.000 2.452 532 L HA 0.157 4.497 4.340 -0.000 0.000 0.267 532 L C -0.047 176.766 176.870 -0.094 0.000 1.188 532 L CA -0.065 54.678 54.840 -0.160 0.000 0.821 532 L CB -0.181 41.653 42.059 -0.374 0.000 1.102 532 L HN 0.428 nan 8.230 nan 0.000 0.470 533 Y N 3.139 123.243 120.300 -0.326 0.000 2.338 533 Y HA 0.490 5.040 4.550 -0.000 0.000 0.328 533 Y C -1.293 174.451 175.900 -0.261 0.000 0.965 533 Y CA -1.885 56.107 58.100 -0.180 0.000 1.208 533 Y CB 0.522 38.927 38.460 -0.092 0.000 1.132 533 Y HN 0.322 nan 8.280 nan 0.000 0.469 534 F N 4.939 124.905 119.950 0.026 0.000 2.415 534 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 534 F C 0.766 176.441 175.800 -0.208 0.000 1.119 534 F CA -0.501 57.425 58.000 -0.124 0.000 1.069 534 F CB 1.219 40.207 39.000 -0.019 0.000 1.124 534 F HN 0.536 nan 8.300 nan 0.000 0.472 535 Q N 0.000 119.705 119.800 -0.158 0.000 2.315 535 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 535 Q CA 0.000 55.732 55.803 -0.119 0.000 1.022 535 Q CB 0.000 28.666 28.738 -0.119 0.000 1.108 535 Q HN 0.000 nan 8.270 nan 0.000 0.481