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 1pq6_1_A DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSXXXXPKV TPWPXXXXXQ SRDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLQDKKL PPLLSEIWDV H 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.874 176.870 0.007 0.000 1.165 220 L CA 0.000 54.846 54.840 0.010 0.000 0.813 220 L CB 0.000 42.081 42.059 0.037 0.000 0.961 221 T N -0.656 113.899 114.554 0.002 0.000 2.802 221 T HA 0.394 4.745 4.350 0.001 0.000 0.305 221 T C 1.336 176.039 174.700 0.005 0.000 1.053 221 T CA 0.236 62.335 62.100 -0.001 0.000 1.058 221 T CB 1.675 70.537 68.868 -0.010 0.000 0.988 221 T HN 0.672 nan 8.240 nan 0.000 0.539 222 A N 1.727 124.549 122.820 0.003 0.000 1.940 222 A HA 0.132 4.453 4.320 0.001 0.000 0.219 222 A C 2.673 180.259 177.584 0.003 0.000 1.176 222 A CA 1.926 53.966 52.037 0.006 0.000 0.631 222 A CB -1.531 17.471 19.000 0.004 0.000 0.814 222 A HN 1.288 nan 8.150 nan 0.000 0.446 223 A N -0.775 122.042 122.820 -0.007 0.000 1.902 223 A HA -0.200 4.121 4.320 0.001 0.000 0.217 223 A C 2.128 179.700 177.584 -0.019 0.000 1.181 223 A CA 1.640 53.668 52.037 -0.016 0.000 0.623 223 A CB -0.515 18.468 19.000 -0.029 0.000 0.818 223 A HN 0.659 nan 8.150 nan 0.000 0.443 224 Q N -0.653 119.138 119.800 -0.015 0.000 2.083 224 Q HA -0.153 4.187 4.340 0.001 0.000 0.198 224 Q C 1.998 178.013 176.000 0.025 0.000 0.969 224 Q CA 1.425 57.224 55.803 -0.007 0.000 0.838 224 Q CB -0.157 28.583 28.738 0.003 0.000 0.900 224 Q HN 0.748 nan 8.270 nan 0.000 0.436 225 E N 0.564 120.785 120.200 0.035 0.000 2.077 225 E HA -0.206 4.144 4.350 0.001 0.000 0.193 225 E C 2.004 178.630 176.600 0.044 0.000 0.989 225 E CA 0.769 57.200 56.400 0.052 0.000 0.800 225 E CB -0.101 29.628 29.700 0.048 0.000 0.746 225 E HN 0.152 nan 8.360 nan 0.000 0.452 226 L N 1.501 122.741 121.223 0.029 0.000 1.971 226 L HA -0.253 4.087 4.340 0.001 0.000 0.215 226 L C 2.460 179.353 176.870 0.038 0.000 1.072 226 L CA 2.246 57.103 54.840 0.028 0.000 0.758 226 L CB -0.618 41.450 42.059 0.016 0.000 0.889 226 L HN 0.223 nan 8.230 nan 0.000 0.433 227 M N -1.400 118.218 119.600 0.030 0.000 2.117 227 M HA -0.215 4.265 4.480 0.001 0.000 0.262 227 M C 2.218 178.579 176.300 0.101 0.000 1.065 227 M CA 2.281 57.613 55.300 0.053 0.000 1.114 227 M CB -0.517 32.071 32.600 -0.020 0.000 1.361 227 M HN 0.313 nan 8.290 nan 0.000 0.408 228 I N 0.602 121.220 120.570 0.079 0.000 2.202 228 I HA -0.267 3.904 4.170 0.001 0.000 0.242 228 I C 2.635 178.796 176.117 0.074 0.000 1.091 228 I CA 1.512 62.858 61.300 0.078 0.000 1.368 228 I CB -0.519 37.505 38.000 0.039 0.000 1.058 228 I HN 0.450 nan 8.210 nan 0.000 0.410 229 Q N -0.055 119.784 119.800 0.066 0.000 2.170 229 Q HA -0.296 4.045 4.340 0.001 0.000 0.203 229 Q C 2.164 178.204 176.000 0.067 0.000 0.976 229 Q CA 1.514 57.354 55.803 0.063 0.000 0.858 229 Q CB -0.123 28.648 28.738 0.055 0.000 0.907 229 Q HN 0.398 nan 8.270 nan 0.000 0.433 230 Q N 0.831 120.673 119.800 0.069 0.000 2.046 230 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 230 Q C 1.837 177.880 176.000 0.072 0.000 0.975 230 Q CA 1.410 57.249 55.803 0.060 0.000 0.836 230 Q CB -0.164 28.609 28.738 0.057 0.000 0.896 230 Q HN 0.381 nan 8.270 nan 0.000 0.428 231 L N -0.804 120.484 121.223 0.108 0.000 2.017 231 L HA -0.174 4.167 4.340 0.001 0.000 0.208 231 L C 2.340 179.352 176.870 0.236 0.000 1.073 231 L CA 1.062 56.011 54.840 0.181 0.000 0.745 231 L CB -0.773 41.421 42.059 0.225 0.000 0.894 231 L HN 0.113 nan 8.230 nan 0.000 0.432 232 V N 0.318 120.318 119.914 0.144 0.000 2.295 232 V HA -0.295 3.825 4.120 0.001 0.000 0.246 232 V C 2.739 178.896 176.094 0.104 0.000 1.049 232 V CA 1.973 64.338 62.300 0.109 0.000 1.024 232 V CB -0.832 31.032 31.823 0.068 0.000 0.648 232 V HN 0.495 nan 8.190 nan 0.000 0.447 233 A N -0.481 122.394 122.820 0.092 0.000 2.014 233 A HA 0.062 4.382 4.320 0.001 0.000 0.218 233 A C 2.358 179.996 177.584 0.091 0.000 1.163 233 A CA 1.621 53.703 52.037 0.074 0.000 0.652 233 A CB -0.537 18.496 19.000 0.056 0.000 0.808 233 A HN 0.544 nan 8.150 nan 0.000 0.449 234 A N -0.504 122.391 122.820 0.125 0.000 1.898 234 A HA -0.163 4.157 4.320 0.001 0.000 0.216 234 A C 2.155 179.897 177.584 0.263 0.000 1.181 234 A CA 1.774 53.900 52.037 0.149 0.000 0.620 234 A CB -0.509 18.531 19.000 0.066 0.000 0.819 234 A HN 0.618 nan 8.150 nan 0.000 0.442 235 Q N -1.003 118.981 119.800 0.306 0.000 2.079 235 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 235 Q C 1.903 177.932 176.000 0.048 0.000 0.974 235 Q CA 1.630 57.516 55.803 0.138 0.000 0.840 235 Q CB -0.248 28.490 28.738 0.001 0.000 0.898 235 Q HN 0.455 nan 8.270 nan 0.000 0.430 236 L N 0.644 121.898 121.223 0.053 0.000 2.093 236 L HA -0.117 4.223 4.340 0.001 0.000 0.208 236 L C 2.131 179.022 176.870 0.035 0.000 1.085 236 L CA 1.933 56.790 54.840 0.028 0.000 0.755 236 L CB -0.795 41.282 42.059 0.029 0.000 0.904 236 L HN 0.342 nan 8.230 nan 0.000 0.435 237 Q N -1.402 118.429 119.800 0.052 0.000 2.230 237 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 237 Q C 2.302 178.329 176.000 0.045 0.000 0.963 237 Q CA 1.784 57.614 55.803 0.044 0.000 0.866 237 Q CB -0.519 28.246 28.738 0.045 0.000 0.931 237 Q HN 0.568 nan 8.270 nan 0.000 0.452 238 C N 0.154 119.492 119.300 0.063 0.000 2.457 238 C HA 0.038 4.498 4.460 0.001 0.000 0.278 238 C C 2.458 177.463 174.990 0.026 0.000 1.309 238 C CA 0.885 59.936 59.018 0.055 0.000 1.735 238 C CB -1.233 26.562 27.740 0.092 0.000 1.992 238 C HN 0.692 nan 8.230 nan 0.000 0.493 239 N N 1.255 119.963 118.700 0.014 0.000 2.080 239 N HA -0.137 4.603 4.740 0.001 0.000 0.189 239 N C 1.886 177.405 175.510 0.015 0.000 1.036 239 N CA 1.319 54.371 53.050 0.004 0.000 0.846 239 N CB -0.318 38.161 38.487 -0.014 0.000 1.015 239 N HN 0.332 nan 8.380 nan 0.000 0.423 240 K N 1.122 121.532 120.400 0.017 0.000 2.063 240 K HA -0.208 4.113 4.320 0.001 0.000 0.208 240 K C 2.082 178.695 176.600 0.021 0.000 1.048 240 K CA 1.514 57.812 56.287 0.018 0.000 0.928 240 K CB -0.240 32.270 32.500 0.018 0.000 0.713 240 K HN 0.405 nan 8.250 nan 0.000 0.442 241 R N 0.278 120.792 120.500 0.023 0.000 2.115 241 R HA 0.037 4.377 4.340 0.001 0.000 0.226 241 R C 0.913 177.227 176.300 0.024 0.000 1.100 241 R CA 0.670 56.783 56.100 0.022 0.000 0.980 241 R CB -0.222 30.091 30.300 0.021 0.000 0.875 241 R HN -0.072 nan 8.270 nan 0.000 0.445 248 K N 0.399 120.835 120.400 0.060 0.000 2.547 248 K HA 0.341 4.662 4.320 0.001 0.000 0.275 248 K C 0.404 177.024 176.600 0.033 0.000 1.001 248 K CA 0.199 56.524 56.287 0.064 0.000 1.111 248 K CB -0.676 31.853 32.500 0.047 0.000 0.832 248 K HN 0.449 nan 8.250 nan 0.000 0.485 249 V N -1.600 118.343 119.914 0.048 0.000 3.114 249 V HA 0.441 4.561 4.120 0.001 0.000 0.308 249 V C -0.230 175.903 176.094 0.065 0.000 1.168 249 V CA -1.380 60.917 62.300 -0.005 0.000 1.015 249 V CB 2.044 33.779 31.823 -0.146 0.000 1.050 249 V HN 0.765 nan 8.190 nan 0.000 0.433 250 T N 4.144 118.735 114.554 0.062 0.000 2.867 250 T HA 0.255 4.605 4.350 0.001 0.000 0.297 250 T C -2.378 172.451 174.700 0.216 0.000 0.989 250 T CA 0.083 62.247 62.100 0.107 0.000 1.159 250 T CB 0.300 69.212 68.868 0.075 0.000 0.928 250 T HN 0.659 nan 8.240 nan 0.000 0.538 251 P HA -0.024 nan 4.420 nan 0.000 0.265 251 P C -0.202 177.133 177.300 0.059 0.000 1.193 251 P CA -0.409 62.776 63.100 0.142 0.000 0.765 251 P CB 0.419 32.173 31.700 0.091 0.000 0.823 252 W N 6.614 127.773 121.300 -0.235 0.000 2.304 252 W HA 0.147 4.807 4.660 0.000 0.000 0.313 252 W C -1.915 174.520 176.519 -0.139 0.000 1.323 252 W CA -1.401 55.728 57.345 -0.360 0.000 1.223 252 W CB 0.233 29.445 29.460 -0.414 0.000 1.237 252 W HN 0.407 nan 8.180 nan 0.000 0.535 260 S N 0.337 116.011 115.700 -0.043 0.000 2.626 260 S HA 0.782 5.253 4.470 0.001 0.000 0.257 260 S C 1.550 176.121 174.600 -0.048 0.000 1.288 260 S CA 0.751 58.926 58.200 -0.041 0.000 0.980 260 S CB 0.163 63.338 63.200 -0.042 0.000 0.975 260 S HN 2.059 nan 8.310 nan 0.000 0.577 261 R N -0.059 120.415 120.500 -0.042 0.000 2.100 261 R HA 0.023 4.363 4.340 0.001 0.000 0.220 261 R C 1.607 177.879 176.300 -0.045 0.000 1.091 261 R CA 1.652 57.726 56.100 -0.044 0.000 0.986 261 R CB -1.512 28.765 30.300 -0.039 0.000 0.888 261 R HN 0.820 nan 8.270 nan 0.000 0.444 262 D N 0.734 121.107 120.400 -0.044 0.000 2.149 262 D HA -0.107 4.534 4.640 0.001 0.000 0.198 262 D C 2.128 178.391 176.300 -0.063 0.000 0.990 262 D CA 1.830 55.803 54.000 -0.044 0.000 0.839 262 D CB -0.202 40.573 40.800 -0.042 0.000 0.948 262 D HN 0.518 nan 8.370 nan 0.000 0.460 263 A N 0.627 123.397 122.820 -0.085 0.000 1.929 263 A HA -0.109 4.211 4.320 0.001 0.000 0.216 263 A C 2.191 179.688 177.584 -0.145 0.000 1.176 263 A CA 0.960 52.915 52.037 -0.137 0.000 0.628 263 A CB -0.304 18.608 19.000 -0.147 0.000 0.816 263 A HN 0.056 nan 8.150 nan 0.000 0.444 264 R N -0.346 120.098 120.500 -0.092 0.000 2.103 264 R HA -0.222 4.118 4.340 0.001 0.000 0.234 264 R C 2.451 178.752 176.300 0.000 0.000 1.132 264 R CA 2.268 58.334 56.100 -0.057 0.000 0.925 264 R CB -0.403 29.864 30.300 -0.056 0.000 0.842 264 R HN 0.665 nan 8.270 nan 0.000 0.430 265 Q N -0.398 119.407 119.800 0.007 0.000 2.197 265 Q HA -0.288 4.053 4.340 0.001 0.000 0.207 265 Q C 2.114 178.169 176.000 0.091 0.000 0.984 265 Q CA 1.899 57.752 55.803 0.083 0.000 0.869 265 Q CB -0.077 28.685 28.738 0.039 0.000 0.906 265 Q HN 0.309 nan 8.270 nan 0.000 0.426 266 Q N 0.747 120.538 119.800 -0.015 0.000 1.993 266 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 266 Q C 1.876 177.820 176.000 -0.093 0.000 0.984 266 Q CA 1.634 57.395 55.803 -0.070 0.000 0.837 266 Q CB 0.065 28.704 28.738 -0.166 0.000 0.902 266 Q HN 0.225 nan 8.270 nan 0.000 0.423 267 R N -0.901 119.465 120.500 -0.222 0.000 2.091 267 R HA -0.151 4.189 4.340 0.001 0.000 0.238 267 R C 2.235 178.535 176.300 0.001 0.000 1.136 267 R CA 1.418 57.324 56.100 -0.324 0.000 0.959 267 R CB -0.568 29.433 30.300 -0.498 0.000 0.856 267 R HN 0.296 nan 8.270 nan 0.000 0.437 268 F N 1.472 121.424 119.950 0.004 0.000 2.134 268 F HA -0.133 4.395 4.527 0.001 0.000 0.299 268 F C 2.275 178.143 175.800 0.114 0.000 1.097 268 F CA 1.252 59.329 58.000 0.129 0.000 1.264 268 F CB -0.414 38.644 39.000 0.097 0.000 1.001 268 F HN -0.019 nan 8.300 nan 0.000 0.479 269 A N -0.747 122.084 122.820 0.020 0.000 1.933 269 A HA -0.280 4.040 4.320 0.001 0.000 0.218 269 A C 2.055 179.583 177.584 -0.092 0.000 1.175 269 A CA 2.007 53.999 52.037 -0.075 0.000 0.628 269 A CB -1.396 17.616 19.000 0.019 0.000 0.814 269 A HN 0.673 nan 8.150 nan 0.000 0.444 270 H N -1.780 117.214 119.070 -0.127 0.000 2.321 270 H HA -0.105 4.452 4.556 0.001 0.000 0.300 270 H C 1.569 176.819 175.328 -0.129 0.000 1.087 270 H CA 2.145 58.114 56.048 -0.131 0.000 1.319 270 H CB -0.263 29.458 29.762 -0.069 0.000 1.379 270 H HN 0.392 nan 8.280 nan 0.000 0.501 271 F N -0.103 119.750 119.950 -0.162 0.000 2.206 271 F HA -0.070 4.458 4.527 0.001 0.000 0.298 271 F C 2.792 178.404 175.800 -0.314 0.000 1.090 271 F CA 1.397 59.237 58.000 -0.267 0.000 1.323 271 F CB -1.125 37.837 39.000 -0.064 0.000 1.028 271 F HN 0.178 nan 8.300 nan 0.000 0.492 272 T N -0.329 114.120 114.554 -0.174 0.000 2.699 272 T HA -0.224 4.126 4.350 0.001 0.000 0.268 272 T C 1.881 176.472 174.700 -0.182 0.000 1.036 272 T CA 1.932 63.884 62.100 -0.248 0.000 1.147 272 T CB -0.134 68.460 68.868 -0.457 0.000 0.862 272 T HN 0.320 nan 8.240 nan 0.000 0.446 273 E N 0.133 120.208 120.200 -0.209 0.000 2.107 273 E HA 0.018 4.368 4.350 0.001 0.000 0.191 273 E C 2.280 178.743 176.600 -0.228 0.000 0.982 273 E CA 0.693 56.973 56.400 -0.200 0.000 0.809 273 E CB -0.136 29.444 29.700 -0.199 0.000 0.756 273 E HN 0.442 nan 8.360 nan 0.000 0.459 274 L N 0.576 121.614 121.223 -0.308 0.000 2.083 274 L HA -0.168 4.173 4.340 0.001 0.000 0.209 274 L C 2.523 179.242 176.870 -0.251 0.000 1.083 274 L CA 0.970 55.622 54.840 -0.314 0.000 0.752 274 L CB -0.411 41.383 42.059 -0.440 0.000 0.899 274 L HN 0.152 nan 8.230 nan 0.000 0.433 275 A N 0.051 122.746 122.820 -0.208 0.000 1.968 275 A HA -0.113 4.207 4.320 0.001 0.000 0.217 275 A C 2.214 179.742 177.584 -0.094 0.000 1.169 275 A CA 1.156 53.120 52.037 -0.121 0.000 0.638 275 A CB -0.511 18.483 19.000 -0.011 0.000 0.812 275 A HN 0.327 nan 8.150 nan 0.000 0.446 276 I N 0.024 120.524 120.570 -0.116 0.000 2.226 276 I HA -0.226 3.945 4.170 0.001 0.000 0.245 276 I C 2.098 178.157 176.117 -0.097 0.000 1.100 276 I CA 0.728 61.958 61.300 -0.117 0.000 1.374 276 I CB -0.201 37.730 38.000 -0.115 0.000 1.057 276 I HN 0.231 nan 8.210 nan 0.000 0.413 277 I N 0.285 120.798 120.570 -0.095 0.000 2.151 277 I HA -0.338 3.832 4.170 0.001 0.000 0.243 277 I C 2.814 178.897 176.117 -0.056 0.000 1.080 277 I CA 1.828 63.088 61.300 -0.067 0.000 1.339 277 I CB -1.552 36.411 38.000 -0.061 0.000 1.039 277 I HN 0.266 nan 8.210 nan 0.000 0.409 278 S N 0.496 116.155 115.700 -0.069 0.000 2.382 278 S HA -0.117 4.354 4.470 0.001 0.000 0.228 278 S C 2.211 176.781 174.600 -0.050 0.000 1.027 278 S CA 1.438 59.606 58.200 -0.053 0.000 0.991 278 S CB -0.357 62.807 63.200 -0.060 0.000 0.823 278 S HN 0.217 nan 8.310 nan 0.000 0.469 279 V N 1.922 121.799 119.914 -0.062 0.000 2.343 279 V HA -0.196 3.925 4.120 0.001 0.000 0.247 279 V C 2.772 178.829 176.094 -0.060 0.000 1.051 279 V CA 2.318 64.576 62.300 -0.071 0.000 1.036 279 V CB -0.900 30.847 31.823 -0.127 0.000 0.654 279 V HN 0.633 nan 8.190 nan 0.000 0.451 280 Q N -0.156 119.611 119.800 -0.056 0.000 2.084 280 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 280 Q C 2.256 178.243 176.000 -0.021 0.000 0.978 280 Q CA 2.095 57.875 55.803 -0.039 0.000 0.844 280 Q CB -0.085 28.632 28.738 -0.035 0.000 0.898 280 Q HN 0.735 nan 8.270 nan 0.000 0.426 281 E N 0.248 120.437 120.200 -0.019 0.000 2.038 281 E HA -0.214 4.136 4.350 0.001 0.000 0.195 281 E C 2.083 178.690 176.600 0.011 0.000 1.000 281 E CA 1.511 57.908 56.400 -0.004 0.000 0.803 281 E CB -0.197 29.490 29.700 -0.022 0.000 0.750 281 E HN 0.434 nan 8.360 nan 0.000 0.448 282 I N 0.674 121.233 120.570 -0.018 0.000 2.226 282 I HA -0.261 3.910 4.170 0.001 0.000 0.245 282 I C 2.407 178.526 176.117 0.002 0.000 1.100 282 I CA 0.761 62.056 61.300 -0.009 0.000 1.374 282 I CB -0.203 37.772 38.000 -0.042 0.000 1.057 282 I HN -0.013 nan 8.210 nan 0.000 0.413 283 V N 0.808 120.703 119.914 -0.032 0.000 2.287 283 V HA -0.320 3.800 4.120 0.001 0.000 0.248 283 V C 2.055 178.112 176.094 -0.060 0.000 1.053 283 V CA 2.179 64.444 62.300 -0.059 0.000 1.027 283 V CB -0.671 31.131 31.823 -0.036 0.000 0.646 283 V HN 0.395 nan 8.190 nan 0.000 0.447 284 D N -0.626 119.766 120.400 -0.014 0.000 2.144 284 D HA -0.184 4.456 4.640 0.001 0.000 0.199 284 D C 1.819 178.118 176.300 -0.003 0.000 0.984 284 D CA 1.314 55.312 54.000 -0.002 0.000 0.834 284 D CB -0.336 40.476 40.800 0.020 0.000 0.955 284 D HN 0.487 nan 8.370 nan 0.000 0.465 285 F N 1.355 121.235 119.950 -0.117 0.000 2.113 285 F HA -0.095 4.433 4.527 0.001 0.000 0.297 285 F C 2.169 177.844 175.800 -0.208 0.000 1.103 285 F CA 1.517 59.440 58.000 -0.128 0.000 1.248 285 F CB -0.274 38.655 39.000 -0.118 0.000 0.999 285 F HN -0.054 nan 8.300 nan 0.000 0.475 286 A N 0.681 123.318 122.820 -0.305 0.000 1.908 286 A HA -0.209 4.112 4.320 0.001 0.000 0.218 286 A C 2.147 179.261 177.584 -0.784 0.000 1.181 286 A CA 1.693 53.298 52.037 -0.721 0.000 0.627 286 A CB -0.705 17.743 19.000 -0.920 0.000 0.818 286 A HN 0.332 nan 8.150 nan 0.000 0.445 287 K N -0.115 120.033 120.400 -0.420 0.000 2.515 287 K HA -0.068 4.253 4.320 0.001 0.000 0.196 287 K C 1.332 177.906 176.600 -0.043 0.000 1.038 287 K CA 0.859 57.118 56.287 -0.046 0.000 0.967 287 K CB -0.071 32.459 32.500 0.050 0.000 0.780 287 K HN 0.690 nan 8.250 nan 0.000 0.483 288 Q N 0.056 119.735 119.800 -0.201 0.000 2.281 288 Q HA 0.099 4.440 4.340 0.001 0.000 0.215 288 Q C -0.003 175.865 176.000 -0.219 0.000 0.867 288 Q CA -0.036 55.661 55.803 -0.177 0.000 0.940 288 Q CB 0.940 29.555 28.738 -0.205 0.000 1.111 288 Q HN -0.054 nan 8.270 nan 0.000 0.513 289 V N 4.392 124.115 119.914 -0.318 0.000 2.446 289 V HA 0.080 4.200 4.120 0.001 0.000 0.276 289 V C -2.145 174.032 176.094 0.138 0.000 1.030 289 V CA -1.128 61.062 62.300 -0.183 0.000 1.033 289 V CB 0.178 31.818 31.823 -0.304 0.000 0.993 289 V HN 0.054 nan 8.190 nan 0.000 0.477 290 P HA 0.239 nan 4.420 nan 0.000 0.263 290 P C 0.988 178.487 177.300 0.331 0.000 1.195 290 P CA 1.400 64.642 63.100 0.237 0.000 0.762 290 P CB 0.627 32.442 31.700 0.192 0.000 0.799 291 G N 2.619 111.555 108.800 0.227 0.000 2.376 291 G HA2 -0.339 3.621 3.960 0.001 0.000 0.208 291 G HA3 -0.339 3.621 3.960 0.001 0.000 0.208 291 G C 0.901 175.971 174.900 0.283 0.000 1.032 291 G CA 0.077 45.265 45.100 0.146 0.000 0.641 291 G HN 0.471 nan 8.290 nan 0.000 0.503 292 F N 1.602 121.752 119.950 0.334 0.000 2.171 292 F HA 0.281 4.809 4.527 0.001 0.000 0.300 292 F C 2.311 178.195 175.800 0.140 0.000 1.090 292 F CA 2.123 60.297 58.000 0.290 0.000 1.293 292 F CB -0.092 38.992 39.000 0.140 0.000 1.013 292 F HN 0.195 nan 8.300 nan 0.000 0.486 293 L N -0.422 120.879 121.223 0.131 0.000 2.558 293 L HA -0.037 4.304 4.340 0.001 0.000 0.225 293 L C 1.957 178.811 176.870 -0.026 0.000 1.128 293 L CA 0.341 55.186 54.840 0.007 0.000 0.868 293 L CB -0.438 41.667 42.059 0.077 0.000 1.006 293 L HN 0.157 nan 8.230 nan 0.000 0.454 294 Q N -0.096 119.701 119.800 -0.006 0.000 2.364 294 Q HA -0.001 4.340 4.340 0.001 0.000 0.207 294 Q C 0.403 176.370 176.000 -0.055 0.000 0.970 294 Q CA 0.549 56.337 55.803 -0.025 0.000 0.888 294 Q CB 0.156 28.883 28.738 -0.018 0.000 0.951 294 Q HN 0.464 nan 8.270 nan 0.000 0.469 295 L N 0.361 121.524 121.223 -0.099 0.000 2.418 295 L HA 0.263 4.604 4.340 0.001 0.000 0.265 295 L C 0.875 177.667 176.870 -0.131 0.000 1.143 295 L CA -0.770 53.998 54.840 -0.119 0.000 0.809 295 L CB 0.538 42.495 42.059 -0.170 0.000 1.124 295 L HN 0.076 nan 8.230 nan 0.000 0.456 296 G N 0.676 109.422 108.800 -0.090 0.000 2.614 296 G HA2 0.029 3.990 3.960 0.001 0.000 0.239 296 G HA3 0.029 3.990 3.960 0.001 0.000 0.239 296 G C 0.748 175.589 174.900 -0.097 0.000 1.240 296 G CA -0.265 44.790 45.100 -0.074 0.000 0.842 296 G HN 0.798 nan 8.290 nan 0.000 0.584 297 R N 0.029 120.486 120.500 -0.071 0.000 2.105 297 R HA -0.123 4.218 4.340 0.001 0.000 0.239 297 R C 2.300 178.570 176.300 -0.050 0.000 1.135 297 R CA 1.818 57.880 56.100 -0.064 0.000 0.967 297 R CB -0.066 30.215 30.300 -0.033 0.000 0.861 297 R HN 0.666 nan 8.270 nan 0.000 0.442 298 E N 0.276 120.455 120.200 -0.035 0.000 2.077 298 E HA -0.159 4.191 4.350 0.001 0.000 0.193 298 E C 1.463 178.054 176.600 -0.016 0.000 0.989 298 E CA 1.551 57.940 56.400 -0.017 0.000 0.800 298 E CB -0.063 29.632 29.700 -0.009 0.000 0.746 298 E HN 0.280 nan 8.360 nan 0.000 0.452 299 D N -0.133 120.247 120.400 -0.033 0.000 2.178 299 D HA -0.122 4.518 4.640 0.001 0.000 0.202 299 D C 1.817 178.090 176.300 -0.045 0.000 0.974 299 D CA 0.718 54.704 54.000 -0.024 0.000 0.841 299 D CB -0.145 40.642 40.800 -0.023 0.000 0.953 299 D HN 0.253 nan 8.370 nan 0.000 0.478 300 Q N 0.007 119.720 119.800 -0.146 0.000 2.061 300 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 300 Q C 2.394 178.440 176.000 0.077 0.000 0.984 300 Q CA 0.869 56.531 55.803 -0.234 0.000 0.846 300 Q CB -0.038 28.465 28.738 -0.390 0.000 0.902 300 Q HN 0.336 nan 8.270 nan 0.000 0.421 301 I N 0.328 120.924 120.570 0.044 0.000 2.179 301 I HA -0.278 3.892 4.170 0.001 0.000 0.242 301 I C 2.382 178.542 176.117 0.072 0.000 1.088 301 I CA 0.966 62.306 61.300 0.067 0.000 1.357 301 I CB -0.340 37.680 38.000 0.033 0.000 1.051 301 I HN 0.176 nan 8.210 nan 0.000 0.409 302 A N 0.774 123.628 122.820 0.056 0.000 1.902 302 A HA -0.145 4.175 4.320 0.001 0.000 0.217 302 A C 2.274 179.908 177.584 0.084 0.000 1.181 302 A CA 1.372 53.446 52.037 0.062 0.000 0.623 302 A CB -0.796 18.233 19.000 0.048 0.000 0.818 302 A HN 0.391 nan 8.150 nan 0.000 0.443 303 L N -0.886 120.401 121.223 0.107 0.000 2.093 303 L HA -0.110 4.231 4.340 0.001 0.000 0.208 303 L C 2.528 179.466 176.870 0.113 0.000 1.085 303 L CA 0.728 55.641 54.840 0.123 0.000 0.755 303 L CB -0.497 41.668 42.059 0.176 0.000 0.904 303 L HN 0.356 nan 8.230 nan 0.000 0.435 304 L N -0.295 121.015 121.223 0.146 0.000 2.056 304 L HA -0.206 4.134 4.340 0.001 0.000 0.207 304 L C 2.654 179.568 176.870 0.073 0.000 1.078 304 L CA 1.140 56.034 54.840 0.089 0.000 0.749 304 L CB -0.273 41.851 42.059 0.108 0.000 0.901 304 L HN 0.158 nan 8.230 nan 0.000 0.433 305 K N 0.038 120.487 120.400 0.082 0.000 2.020 305 K HA -0.192 4.128 4.320 0.001 0.000 0.212 305 K C 2.056 178.747 176.600 0.151 0.000 1.050 305 K CA 1.791 58.138 56.287 0.099 0.000 0.929 305 K CB -0.309 32.244 32.500 0.089 0.000 0.714 305 K HN 0.306 nan 8.250 nan 0.000 0.443 306 A N -0.607 122.282 122.820 0.115 0.000 1.968 306 A HA -0.063 4.258 4.320 0.001 0.000 0.217 306 A C 2.159 179.792 177.584 0.081 0.000 1.169 306 A CA 1.803 53.903 52.037 0.104 0.000 0.638 306 A CB -0.404 18.641 19.000 0.075 0.000 0.812 306 A HN 0.237 nan 8.150 nan 0.000 0.446 307 S N -0.871 114.865 115.700 0.060 0.000 2.436 307 S HA -0.060 4.410 4.470 0.001 0.000 0.228 307 S C 1.998 176.615 174.600 0.029 0.000 1.014 307 S CA 1.308 59.520 58.200 0.021 0.000 0.950 307 S CB -0.290 62.900 63.200 -0.016 0.000 0.784 307 S HN 0.673 nan 8.310 nan 0.000 0.504 308 T N 2.343 116.944 114.554 0.079 0.000 2.652 308 T HA -0.098 4.252 4.350 0.001 0.000 0.267 308 T C 1.742 176.503 174.700 0.102 0.000 1.039 308 T CA 1.356 63.512 62.100 0.093 0.000 1.153 308 T CB -0.352 68.594 68.868 0.130 0.000 0.863 308 T HN 0.296 nan 8.240 nan 0.000 0.428 309 I N 1.142 121.786 120.570 0.124 0.000 2.286 309 I HA -0.120 4.050 4.170 0.001 0.000 0.248 309 I C 2.273 178.309 176.117 -0.136 0.000 1.115 309 I CA 1.558 62.802 61.300 -0.094 0.000 1.392 309 I CB -0.266 37.469 38.000 -0.442 0.000 1.065 309 I HN 0.292 nan 8.210 nan 0.000 0.418 310 E N 0.256 120.400 120.200 -0.094 0.000 2.077 310 E HA -0.210 4.140 4.350 0.001 0.000 0.193 310 E C 2.302 178.859 176.600 -0.072 0.000 0.989 310 E CA 1.742 58.075 56.400 -0.110 0.000 0.800 310 E CB -0.233 29.421 29.700 -0.077 0.000 0.746 310 E HN 0.537 nan 8.360 nan 0.000 0.452 311 I N 0.726 121.269 120.570 -0.046 0.000 2.315 311 I HA -0.262 3.908 4.170 0.001 0.000 0.248 311 I C 2.514 178.606 176.117 -0.043 0.000 1.117 311 I CA 0.922 62.197 61.300 -0.043 0.000 1.404 311 I CB -0.188 37.774 38.000 -0.064 0.000 1.071 311 I HN 0.148 nan 8.210 nan 0.000 0.419 312 M N 0.114 119.688 119.600 -0.044 0.000 2.117 312 M HA -0.215 4.266 4.480 0.001 0.000 0.262 312 M C 2.366 178.638 176.300 -0.047 0.000 1.065 312 M CA 1.903 57.178 55.300 -0.042 0.000 1.114 312 M CB -0.335 32.244 32.600 -0.035 0.000 1.361 312 M HN 0.250 nan 8.290 nan 0.000 0.408 313 L N -0.468 120.704 121.223 -0.084 0.000 2.056 313 L HA -0.221 4.120 4.340 0.001 0.000 0.207 313 L C 2.369 179.296 176.870 0.094 0.000 1.078 313 L CA 0.555 55.344 54.840 -0.084 0.000 0.749 313 L CB -0.570 41.331 42.059 -0.265 0.000 0.901 313 L HN 0.251 nan 8.230 nan 0.000 0.433 314 L N -0.229 121.070 121.223 0.126 0.000 2.012 314 L HA -0.214 4.126 4.340 0.001 0.000 0.210 314 L C 2.687 179.616 176.870 0.098 0.000 1.073 314 L CA 1.759 56.737 54.840 0.229 0.000 0.748 314 L CB -1.004 41.175 42.059 0.199 0.000 0.891 314 L HN 0.257 nan 8.230 nan 0.000 0.431 315 E N -1.053 119.147 120.200 -0.001 0.000 2.150 315 E HA -0.136 4.215 4.350 0.001 0.000 0.193 315 E C 2.081 178.676 176.600 -0.009 0.000 0.985 315 E CA 1.440 57.801 56.400 -0.065 0.000 0.814 315 E CB -0.267 29.398 29.700 -0.059 0.000 0.752 315 E HN 0.469 nan 8.360 nan 0.000 0.466 316 T N 1.054 115.631 114.554 0.039 0.000 2.777 316 T HA -0.066 4.284 4.350 0.001 0.000 0.266 316 T C 1.926 176.620 174.700 -0.011 0.000 1.040 316 T CA 1.296 63.431 62.100 0.059 0.000 1.141 316 T CB -0.141 68.741 68.868 0.023 0.000 0.868 316 T HN 0.257 nan 8.240 nan 0.000 0.444 317 A N 1.600 124.426 122.820 0.011 0.000 1.902 317 A HA -0.102 4.218 4.320 0.001 0.000 0.217 317 A C 2.312 179.906 177.584 0.016 0.000 1.181 317 A CA 1.508 53.538 52.037 -0.012 0.000 0.623 317 A CB -0.544 18.452 19.000 -0.008 0.000 0.818 317 A HN 0.355 nan 8.150 nan 0.000 0.443 318 R N -0.878 119.597 120.500 -0.041 0.000 2.159 318 R HA -0.051 4.290 4.340 0.001 0.000 0.237 318 R C 1.759 178.010 176.300 -0.083 0.000 1.131 318 R CA 1.418 57.433 56.100 -0.142 0.000 0.982 318 R CB -0.105 29.967 30.300 -0.379 0.000 0.868 318 R HN 0.469 nan 8.270 nan 0.000 0.453 319 R N -1.291 119.174 120.500 -0.057 0.000 2.334 319 R HA 0.027 4.367 4.340 0.001 0.000 0.216 319 R C -0.451 175.814 176.300 -0.057 0.000 0.905 319 R CA -0.254 55.800 56.100 -0.076 0.000 1.064 319 R CB 0.302 30.537 30.300 -0.109 0.000 1.046 319 R HN 0.080 nan 8.270 nan 0.000 0.508 320 Y N 1.599 121.820 120.300 -0.133 0.000 2.465 320 Y HA 0.075 4.625 4.550 0.001 0.000 0.331 320 Y C -0.265 175.611 175.900 -0.039 0.000 1.102 320 Y CA -0.903 57.133 58.100 -0.105 0.000 1.358 320 Y CB 0.327 38.714 38.460 -0.121 0.000 1.213 320 Y HN -0.109 nan 8.280 nan 0.000 0.525 321 N N 3.903 122.284 118.700 -0.532 0.000 2.485 321 N HA 0.079 4.820 4.740 0.001 0.000 0.243 321 N C 0.781 175.866 175.510 -0.709 0.000 0.987 321 N CA -0.319 52.469 53.050 -0.437 0.000 0.940 321 N CB 0.327 38.654 38.487 -0.267 0.000 1.122 321 N HN 0.817 nan 8.380 nan 0.000 0.509 322 H N 2.457 121.209 119.070 -0.529 0.000 2.390 322 H HA -0.119 4.437 4.556 0.001 0.000 0.298 322 H C 1.189 176.406 175.328 -0.186 0.000 1.106 322 H CA 2.064 57.932 56.048 -0.300 0.000 1.297 322 H CB 0.427 30.164 29.762 -0.041 0.000 1.375 322 H HN 0.684 nan 8.280 nan 0.000 0.509 323 E N -1.131 118.869 120.200 -0.334 0.000 2.216 323 E HA -0.047 4.303 4.350 0.001 0.000 0.192 323 E C 1.854 178.319 176.600 -0.225 0.000 0.988 323 E CA 1.401 57.615 56.400 -0.309 0.000 0.834 323 E CB 0.207 29.808 29.700 -0.165 0.000 0.772 323 E HN 0.712 nan 8.360 nan 0.000 0.479 324 T N -3.347 111.083 114.554 -0.207 0.000 3.023 324 T HA 0.167 4.517 4.350 0.001 0.000 0.253 324 T C 0.511 175.154 174.700 -0.095 0.000 1.038 324 T CA 0.154 62.173 62.100 -0.135 0.000 0.962 324 T CB 0.070 68.869 68.868 -0.115 0.000 1.018 324 T HN 0.108 nan 8.240 nan 0.000 0.521 325 E N -0.172 119.938 120.200 -0.150 0.000 2.539 325 E HA -0.175 4.175 4.350 0.001 0.000 0.253 325 E C -0.837 175.917 176.600 0.256 0.000 1.145 325 E CA 0.171 56.605 56.400 0.057 0.000 0.738 325 E CB -1.852 27.937 29.700 0.149 0.000 1.308 325 E HN 0.672 nan 8.360 nan 0.000 0.409 326 C N -0.402 118.925 119.300 0.045 0.000 2.779 326 C HA 0.723 5.183 4.460 0.001 0.000 0.314 326 C C 0.239 175.265 174.990 0.059 0.000 1.231 326 C CA -0.770 58.342 59.018 0.157 0.000 1.652 326 C CB 1.155 28.913 27.740 0.031 0.000 2.198 326 C HN 0.267 nan 8.230 nan 0.000 0.483 327 I N 1.542 122.176 120.570 0.107 0.000 2.433 327 I HA 0.373 4.544 4.170 0.001 0.000 0.292 327 I C -0.215 175.689 176.117 -0.355 0.000 1.001 327 I CA 0.237 61.474 61.300 -0.106 0.000 1.119 327 I CB 1.927 39.881 38.000 -0.077 0.000 1.289 327 I HN 0.587 nan 8.210 nan 0.000 0.438 328 T N 6.315 120.619 114.554 -0.416 0.000 2.791 328 T HA 0.513 4.863 4.350 0.001 0.000 0.288 328 T C -0.498 173.999 174.700 -0.338 0.000 0.999 328 T CA -0.339 61.557 62.100 -0.340 0.000 0.952 328 T CB 0.265 69.029 68.868 -0.174 0.000 0.938 328 T HN 0.122 nan 8.240 nan 0.000 0.444 329 F N 2.776 122.853 119.950 0.211 0.000 2.404 329 F HA 0.478 5.006 4.527 0.001 0.000 0.339 329 F C 0.965 176.903 175.800 0.230 0.000 1.105 329 F CA -1.241 56.887 58.000 0.213 0.000 1.087 329 F CB 0.757 39.922 39.000 0.275 0.000 1.143 329 F HN 0.405 nan 8.300 nan 0.000 0.491 330 L N 3.599 125.021 121.223 0.332 0.000 3.597 330 L HA -0.394 3.946 4.340 0.001 0.000 0.440 330 L C 0.840 177.801 176.870 0.151 0.000 1.277 330 L CA 0.335 55.327 54.840 0.254 0.000 0.852 330 L CB -1.640 40.645 42.059 0.377 0.000 1.708 330 L HN 0.935 nan 8.230 nan 0.000 0.885 331 K N -2.912 117.532 120.400 0.074 0.000 3.443 331 K HA -0.297 4.023 4.320 0.001 0.000 0.323 331 K C 0.927 177.492 176.600 -0.058 0.000 0.757 331 K CA 2.044 58.330 56.287 -0.002 0.000 1.417 331 K CB -0.836 31.657 32.500 -0.012 0.000 1.338 331 K HN 0.632 nan 8.250 nan 0.000 0.459 332 D N -1.098 119.252 120.400 -0.083 0.000 2.331 332 D HA 0.152 4.792 4.640 0.001 0.000 0.300 332 D C -0.262 175.842 176.300 -0.326 0.000 1.090 332 D CA 0.034 53.880 54.000 -0.258 0.000 0.905 332 D CB 0.466 41.008 40.800 -0.431 0.000 1.600 332 D HN -0.038 nan 8.370 nan 0.000 0.511 333 F N 2.099 122.043 119.950 -0.009 0.000 2.466 333 F HA 0.235 4.762 4.527 0.001 0.000 0.363 333 F C 0.627 176.239 175.800 -0.314 0.000 1.109 333 F CA 0.379 58.333 58.000 -0.077 0.000 1.161 333 F CB 1.048 40.233 39.000 0.308 0.000 1.117 333 F HN -0.416 nan 8.300 nan 0.000 0.539 334 T N 3.534 117.734 114.554 -0.590 0.000 2.856 334 T HA 0.598 4.949 4.350 0.001 0.000 0.283 334 T C -1.182 172.927 174.700 -0.985 0.000 1.008 334 T CA -0.684 61.071 62.100 -0.575 0.000 0.997 334 T CB 1.010 69.677 68.868 -0.335 0.000 0.992 334 T HN 0.287 nan 8.240 nan 0.000 0.454 335 Y N 0.373 120.629 120.300 -0.074 0.000 2.544 335 Y HA 0.546 5.097 4.550 0.001 0.000 0.342 335 Y C 0.381 176.338 175.900 0.095 0.000 1.062 335 Y CA -1.161 56.880 58.100 -0.098 0.000 1.023 335 Y CB 1.968 40.274 38.460 -0.256 0.000 1.308 335 Y HN 0.734 nan 8.280 nan 0.000 0.457 336 S N 0.442 116.306 115.700 0.273 0.000 2.704 336 S HA 0.430 4.900 4.470 0.001 0.000 0.305 336 S C 0.763 175.639 174.600 0.459 0.000 1.107 336 S CA -0.982 57.428 58.200 0.350 0.000 0.993 336 S CB 2.066 65.378 63.200 0.187 0.000 1.110 336 S HN 0.795 nan 8.310 nan 0.000 0.534 337 K N 0.202 120.752 120.400 0.250 0.000 2.089 337 K HA -0.221 4.099 4.320 0.001 0.000 0.210 337 K C 1.064 177.822 176.600 0.263 0.000 1.048 337 K CA 2.250 58.564 56.287 0.046 0.000 0.926 337 K CB -0.438 31.801 32.500 -0.436 0.000 0.714 337 K HN 0.614 nan 8.250 nan 0.000 0.448 338 D N 0.663 121.183 120.400 0.200 0.000 2.097 338 D HA -0.142 4.498 4.640 0.001 0.000 0.195 338 D C 1.535 178.035 176.300 0.334 0.000 0.989 338 D CA 1.080 55.219 54.000 0.233 0.000 0.827 338 D CB -0.359 40.542 40.800 0.168 0.000 0.966 338 D HN 0.185 nan 8.370 nan 0.000 0.456 339 D N -0.237 120.355 120.400 0.320 0.000 2.158 339 D HA -0.167 4.473 4.640 0.001 0.000 0.197 339 D C 1.990 178.548 176.300 0.429 0.000 0.995 339 D CA 0.725 54.958 54.000 0.387 0.000 0.846 339 D CB -0.398 40.589 40.800 0.311 0.000 0.941 339 D HN 0.305 nan 8.370 nan 0.000 0.456 340 F N -0.224 120.055 119.950 0.548 0.000 2.234 340 F HA -0.094 4.433 4.527 0.001 0.000 0.299 340 F C 2.459 178.530 175.800 0.452 0.000 1.087 340 F CA 0.749 59.056 58.000 0.512 0.000 1.340 340 F CB -0.318 38.889 39.000 0.344 0.000 1.031 340 F HN 0.058 nan 8.300 nan 0.000 0.500 341 H N 0.339 119.670 119.070 0.435 0.000 2.395 341 H HA 0.041 4.597 4.556 0.001 0.000 0.299 341 H C 2.113 177.590 175.328 0.247 0.000 1.070 341 H CA 1.380 57.605 56.048 0.296 0.000 1.356 341 H CB 0.046 29.933 29.762 0.207 0.000 1.401 341 H HN -0.007 nan 8.280 nan 0.000 0.524 342 R N -0.439 120.231 120.500 0.284 0.000 2.237 342 R HA 0.039 4.379 4.340 0.001 0.000 0.219 342 R C 1.692 178.056 176.300 0.106 0.000 1.080 342 R CA 0.746 56.940 56.100 0.157 0.000 0.995 342 R CB 0.160 30.569 30.300 0.182 0.000 0.875 342 R HN 0.292 nan 8.270 nan 0.000 0.462 343 A N -0.160 122.801 122.820 0.236 0.000 2.308 343 A HA 0.291 4.612 4.320 0.001 0.000 0.217 343 A C 1.198 178.910 177.584 0.214 0.000 1.216 343 A CA 0.559 52.755 52.037 0.266 0.000 0.864 343 A CB 0.335 19.651 19.000 0.526 0.000 0.902 343 A HN 0.360 nan 8.150 nan 0.000 0.499 344 G N -0.698 108.155 108.800 0.089 0.000 2.130 344 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 344 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 344 G C -0.089 174.820 174.900 0.015 0.000 0.999 344 G CA 0.047 45.122 45.100 -0.042 0.000 0.686 344 G HN 0.402 nan 8.290 nan 0.000 0.515 345 L N 0.658 121.985 121.223 0.173 0.000 2.349 345 L HA 0.358 4.699 4.340 0.001 0.000 0.275 345 L C 1.357 178.365 176.870 0.230 0.000 1.115 345 L CA -0.775 54.217 54.840 0.253 0.000 0.820 345 L CB 0.768 43.119 42.059 0.485 0.000 1.135 345 L HN 0.258 nan 8.230 nan 0.000 0.445 346 Q N 1.041 120.952 119.800 0.185 0.000 2.352 346 Q HA -0.075 4.266 4.340 0.001 0.000 0.326 346 Q C 1.052 177.232 176.000 0.300 0.000 1.135 346 Q CA -0.093 55.831 55.803 0.202 0.000 1.000 346 Q CB 0.844 29.676 28.738 0.157 0.000 1.237 346 Q HN 0.523 nan 8.270 nan 0.000 0.409 347 V N 2.086 122.158 119.914 0.264 0.000 2.548 347 V HA -0.206 3.915 4.120 0.001 0.000 0.249 347 V C 1.402 177.590 176.094 0.157 0.000 1.055 347 V CA 1.830 64.253 62.300 0.205 0.000 1.065 347 V CB -0.411 31.485 31.823 0.121 0.000 0.681 347 V HN 0.712 nan 8.190 nan 0.000 0.462 348 E N -0.230 120.061 120.200 0.151 0.000 2.401 348 E HA -0.176 4.174 4.350 0.001 0.000 0.199 348 E C 1.647 178.361 176.600 0.190 0.000 1.023 348 E CA 1.088 57.566 56.400 0.130 0.000 0.859 348 E CB -0.219 29.541 29.700 0.100 0.000 0.780 348 E HN 0.668 nan 8.360 nan 0.000 0.523 349 F N -0.413 119.563 119.950 0.043 0.000 2.419 349 F HA 0.239 4.766 4.527 0.001 0.000 0.283 349 F C 1.617 177.435 175.800 0.029 0.000 1.044 349 F CA 0.213 58.228 58.000 0.025 0.000 1.376 349 F CB -0.044 38.979 39.000 0.038 0.000 1.131 349 F HN -0.100 nan 8.300 nan 0.000 0.585 350 I N 0.663 121.277 120.570 0.073 0.000 2.179 350 I HA -0.314 3.856 4.170 0.001 0.000 0.242 350 I C 1.978 178.123 176.117 0.047 0.000 1.088 350 I CA 1.251 62.551 61.300 -0.000 0.000 1.357 350 I CB -0.522 37.579 38.000 0.168 0.000 1.051 350 I HN 0.142 nan 8.210 nan 0.000 0.409 351 N N 0.563 119.294 118.700 0.052 0.000 2.084 351 N HA -0.109 4.631 4.740 0.001 0.000 0.190 351 N C -0.779 174.756 175.510 0.042 0.000 1.030 351 N CA 1.434 54.513 53.050 0.048 0.000 0.849 351 N CB -1.664 36.839 38.487 0.026 0.000 1.012 351 N HN 0.236 nan 8.380 nan 0.000 0.423 352 P HA -0.027 nan 4.420 nan 0.000 0.220 352 P C 1.162 178.423 177.300 -0.064 0.000 1.148 352 P CA 0.701 63.787 63.100 -0.023 0.000 0.803 352 P CB 0.132 31.810 31.700 -0.037 0.000 0.782 353 I N -2.103 118.368 120.570 -0.166 0.000 2.353 353 I HA -0.110 4.061 4.170 0.001 0.000 0.248 353 I C 2.064 178.049 176.117 -0.220 0.000 1.119 353 I CA 0.802 61.946 61.300 -0.259 0.000 1.417 353 I CB -1.754 35.939 38.000 -0.511 0.000 1.078 353 I HN -0.107 nan 8.210 nan 0.000 0.421 354 F N 1.316 121.130 119.950 -0.226 0.000 2.234 354 F HA -0.136 4.391 4.527 0.001 0.000 0.299 354 F C 2.487 178.142 175.800 -0.242 0.000 1.087 354 F CA 1.151 58.995 58.000 -0.260 0.000 1.340 354 F CB -0.288 38.610 39.000 -0.170 0.000 1.031 354 F HN 0.118 nan 8.300 nan 0.000 0.500 355 E N -0.567 119.658 120.200 0.042 0.000 2.077 355 E HA -0.232 4.119 4.350 0.001 0.000 0.193 355 E C 1.969 178.558 176.600 -0.018 0.000 0.989 355 E CA 1.363 57.770 56.400 0.010 0.000 0.800 355 E CB -0.339 29.382 29.700 0.035 0.000 0.746 355 E HN 0.380 nan 8.360 nan 0.000 0.452 356 F N 0.980 120.838 119.950 -0.153 0.000 2.146 356 F HA -0.187 4.340 4.527 0.001 0.000 0.298 356 F C 2.275 177.959 175.800 -0.193 0.000 1.096 356 F CA 1.312 59.219 58.000 -0.155 0.000 1.275 356 F CB -0.248 38.657 39.000 -0.158 0.000 1.008 356 F HN -0.116 nan 8.300 nan 0.000 0.480 357 S N 1.115 116.661 115.700 -0.256 0.000 2.359 357 S HA -0.262 4.208 4.470 0.001 0.000 0.224 357 S C 1.986 176.334 174.600 -0.419 0.000 1.035 357 S CA 1.799 59.745 58.200 -0.424 0.000 1.018 357 S CB -0.503 62.270 63.200 -0.711 0.000 0.876 357 S HN 0.566 nan 8.310 nan 0.000 0.448 358 R N 1.631 121.871 120.500 -0.433 0.000 2.115 358 R HA 0.198 4.538 4.340 0.001 0.000 0.226 358 R C 2.302 178.517 176.300 -0.142 0.000 1.100 358 R CA 1.143 57.134 56.100 -0.182 0.000 0.980 358 R CB -0.627 29.636 30.300 -0.061 0.000 0.875 358 R HN 0.303 nan 8.270 nan 0.000 0.445 359 A N 1.376 124.076 122.820 -0.201 0.000 1.933 359 A HA -0.126 4.195 4.320 0.001 0.000 0.218 359 A C 2.150 179.574 177.584 -0.268 0.000 1.175 359 A CA 1.509 53.422 52.037 -0.206 0.000 0.628 359 A CB -0.374 18.503 19.000 -0.205 0.000 0.814 359 A HN 0.327 nan 8.150 nan 0.000 0.444 360 M N -0.627 118.735 119.600 -0.397 0.000 2.175 360 M HA -0.023 4.458 4.480 0.001 0.000 0.264 360 M C 1.911 178.117 176.300 -0.157 0.000 1.063 360 M CA 1.176 56.258 55.300 -0.364 0.000 1.119 360 M CB -0.396 31.912 32.600 -0.487 0.000 1.377 360 M HN 0.236 nan 8.290 nan 0.000 0.415 361 R N -0.658 119.786 120.500 -0.094 0.000 2.148 361 R HA -0.002 4.339 4.340 0.001 0.000 0.227 361 R C 2.208 178.473 176.300 -0.058 0.000 1.103 361 R CA 0.976 57.066 56.100 -0.018 0.000 0.983 361 R CB -0.678 29.657 30.300 0.058 0.000 0.874 361 R HN 0.461 nan 8.270 nan 0.000 0.451 362 R N 0.260 120.704 120.500 -0.094 0.000 2.092 362 R HA 0.051 4.391 4.340 0.001 0.000 0.231 362 R C 2.333 178.587 176.300 -0.076 0.000 1.119 362 R CA 0.704 56.748 56.100 -0.093 0.000 0.970 362 R CB -0.283 29.960 30.300 -0.095 0.000 0.864 362 R HN 0.141 nan 8.270 nan 0.000 0.440 363 L N 0.121 121.288 121.223 -0.093 0.000 2.191 363 L HA -0.058 4.282 4.340 0.001 0.000 0.212 363 L C 0.794 177.627 176.870 -0.063 0.000 1.103 363 L CA 1.004 55.790 54.840 -0.089 0.000 0.769 363 L CB -0.551 41.427 42.059 -0.134 0.000 0.908 363 L HN 0.512 nan 8.230 nan 0.000 0.438 364 G N 1.170 109.944 108.800 -0.043 0.000 2.371 364 G HA2 -0.286 3.674 3.960 0.001 0.000 0.299 364 G HA3 -0.286 3.674 3.960 0.001 0.000 0.299 364 G C 0.180 175.084 174.900 0.007 0.000 1.014 364 G CA -0.056 45.044 45.100 0.000 0.000 1.097 364 G HN 0.280 nan 8.290 nan 0.000 0.512 365 L N 0.415 121.611 121.223 -0.044 0.000 2.485 365 L HA 0.266 4.606 4.340 0.001 0.000 0.275 365 L C 1.102 178.030 176.870 0.098 0.000 1.207 365 L CA -0.042 54.744 54.840 -0.090 0.000 0.855 365 L CB 0.263 42.005 42.059 -0.529 0.000 1.114 365 L HN 0.600 nan 8.230 nan 0.000 0.485 366 D N 0.341 120.806 120.400 0.108 0.000 2.466 366 D HA 0.067 4.707 4.640 0.001 0.000 0.262 366 D C 0.385 176.789 176.300 0.173 0.000 1.177 366 D CA -0.575 53.517 54.000 0.152 0.000 1.035 366 D CB 0.620 41.513 40.800 0.156 0.000 1.105 366 D HN 0.354 nan 8.370 nan 0.000 0.551 367 D N -0.422 120.057 120.400 0.132 0.000 2.123 367 D HA -0.120 4.521 4.640 0.001 0.000 0.196 367 D C 1.917 178.252 176.300 0.057 0.000 0.992 367 D CA 2.260 56.322 54.000 0.103 0.000 0.833 367 D CB -0.595 40.240 40.800 0.059 0.000 0.954 367 D HN 0.535 nan 8.370 nan 0.000 0.455 368 A N 0.682 123.477 122.820 -0.041 0.000 1.898 368 A HA -0.187 4.133 4.320 0.001 0.000 0.216 368 A C 2.092 179.544 177.584 -0.220 0.000 1.181 368 A CA 1.476 53.384 52.037 -0.215 0.000 0.620 368 A CB -0.499 18.139 19.000 -0.604 0.000 0.819 368 A HN 0.185 nan 8.150 nan 0.000 0.442 369 E N -1.376 118.717 120.200 -0.179 0.000 2.051 369 E HA -0.196 4.154 4.350 0.001 0.000 0.192 369 E C 1.817 178.369 176.600 -0.081 0.000 0.991 369 E CA 1.488 57.822 56.400 -0.109 0.000 0.799 369 E CB -0.328 29.341 29.700 -0.052 0.000 0.748 369 E HN 0.764 nan 8.360 nan 0.000 0.449 370 Y N 0.676 120.951 120.300 -0.041 0.000 2.053 370 Y HA -0.319 4.231 4.550 0.001 0.000 0.277 370 Y C 2.464 178.332 175.900 -0.054 0.000 1.159 370 Y CA 1.385 59.456 58.100 -0.048 0.000 1.125 370 Y CB -0.412 38.009 38.460 -0.064 0.000 0.969 370 Y HN 0.076 nan 8.280 nan 0.000 0.492 371 A N -0.000 122.899 122.820 0.133 0.000 1.892 371 A HA -0.231 4.089 4.320 0.001 0.000 0.218 371 A C 2.234 179.891 177.584 0.122 0.000 1.188 371 A CA 2.026 54.129 52.037 0.109 0.000 0.631 371 A CB -1.221 17.861 19.000 0.137 0.000 0.822 371 A HN 0.509 nan 8.150 nan 0.000 0.447 372 L N -0.884 120.390 121.223 0.085 0.000 2.083 372 L HA -0.151 4.189 4.340 0.001 0.000 0.209 372 L C 2.612 179.534 176.870 0.086 0.000 1.083 372 L CA 0.934 55.840 54.840 0.111 0.000 0.752 372 L CB -0.382 41.734 42.059 0.095 0.000 0.899 372 L HN 0.431 nan 8.230 nan 0.000 0.433 373 L N -0.311 120.940 121.223 0.046 0.000 2.046 373 L HA -0.257 4.084 4.340 0.001 0.000 0.208 373 L C 2.492 179.376 176.870 0.022 0.000 1.077 373 L CA 1.577 56.431 54.840 0.025 0.000 0.747 373 L CB -0.143 41.898 42.059 -0.030 0.000 0.896 373 L HN 0.250 nan 8.230 nan 0.000 0.432 374 I N -0.386 120.199 120.570 0.025 0.000 2.179 374 I HA -0.298 3.873 4.170 0.001 0.000 0.242 374 I C 2.746 178.845 176.117 -0.030 0.000 1.088 374 I CA 1.250 62.549 61.300 -0.001 0.000 1.357 374 I CB -0.417 37.555 38.000 -0.047 0.000 1.051 374 I HN 0.241 nan 8.210 nan 0.000 0.409 375 A N 0.762 123.554 122.820 -0.046 0.000 1.940 375 A HA -0.193 4.127 4.320 0.001 0.000 0.219 375 A C 2.279 179.756 177.584 -0.178 0.000 1.176 375 A CA 1.589 53.465 52.037 -0.269 0.000 0.631 375 A CB -0.846 17.816 19.000 -0.564 0.000 0.814 375 A HN 0.416 nan 8.150 nan 0.000 0.446 376 I N -0.505 120.057 120.570 -0.012 0.000 2.315 376 I HA -0.238 3.933 4.170 0.001 0.000 0.248 376 I C 2.367 178.520 176.117 0.059 0.000 1.117 376 I CA 1.593 62.957 61.300 0.107 0.000 1.404 376 I CB -0.336 37.742 38.000 0.131 0.000 1.071 376 I HN 0.526 nan 8.210 nan 0.000 0.419 377 N N 1.331 120.029 118.700 -0.002 0.000 2.142 377 N HA -0.159 4.582 4.740 0.001 0.000 0.186 377 N C 1.900 177.380 175.510 -0.050 0.000 1.023 377 N CA 1.199 54.241 53.050 -0.014 0.000 0.852 377 N CB -0.068 38.406 38.487 -0.022 0.000 0.998 377 N HN 0.201 nan 8.380 nan 0.000 0.424 378 I N -0.482 119.994 120.570 -0.157 0.000 2.163 378 I HA -0.258 3.912 4.170 0.001 0.000 0.243 378 I C 0.299 176.276 176.117 -0.233 0.000 1.085 378 I CA 1.106 62.235 61.300 -0.284 0.000 1.347 378 I CB -0.239 37.414 38.000 -0.578 0.000 1.044 378 I HN 0.124 nan 8.210 nan 0.000 0.408 379 F N 1.255 121.241 119.950 0.059 0.000 2.752 379 F HA 0.161 4.688 4.527 0.001 0.000 0.332 379 F C 0.582 176.423 175.800 0.070 0.000 1.188 379 F CA -0.492 57.557 58.000 0.082 0.000 1.296 379 F CB -0.239 38.819 39.000 0.096 0.000 1.526 379 F HN -0.143 nan 8.300 nan 0.000 0.576 380 S N 0.786 116.588 115.700 0.171 0.000 2.410 380 S HA 0.384 4.854 4.470 0.001 0.000 0.304 380 S C 1.062 175.732 174.600 0.115 0.000 1.095 380 S CA -0.558 57.715 58.200 0.122 0.000 1.089 380 S CB 1.623 64.867 63.200 0.073 0.000 0.968 380 S HN 0.543 nan 8.310 nan 0.000 0.480 381 A N 2.414 125.298 122.820 0.108 0.000 2.168 381 A HA -0.065 4.255 4.320 0.001 0.000 0.215 381 A C 1.549 179.172 177.584 0.065 0.000 1.152 381 A CA 0.953 53.044 52.037 0.089 0.000 0.716 381 A CB -0.263 18.782 19.000 0.075 0.000 0.794 381 A HN 0.799 nan 8.150 nan 0.000 0.465 382 D N -0.720 119.715 120.400 0.057 0.000 2.325 382 D HA 0.006 4.646 4.640 0.001 0.000 0.225 382 D C 0.303 176.628 176.300 0.042 0.000 1.096 382 D CA -0.298 53.727 54.000 0.043 0.000 0.844 382 D CB -0.214 40.607 40.800 0.035 0.000 0.925 382 D HN 0.044 nan 8.370 nan 0.000 0.513 383 R N 1.431 121.961 120.500 0.051 0.000 2.734 383 R HA 0.257 4.597 4.340 0.001 0.000 0.266 383 R C -2.168 174.160 176.300 0.045 0.000 1.044 383 R CA -1.645 54.485 56.100 0.050 0.000 1.128 383 R CB -0.975 29.361 30.300 0.061 0.000 1.010 383 R HN 0.116 nan 8.270 nan 0.000 0.461 384 P HA 0.036 nan 4.420 nan 0.000 0.265 384 P C -0.216 177.109 177.300 0.041 0.000 1.193 384 P CA 0.203 63.328 63.100 0.041 0.000 0.765 384 P CB 0.366 32.093 31.700 0.045 0.000 0.823 385 N N -1.234 117.486 118.700 0.034 0.000 2.850 385 N HA -0.120 4.620 4.740 0.001 0.000 0.249 385 N C -0.571 174.957 175.510 0.029 0.000 1.060 385 N CA 0.479 53.547 53.050 0.030 0.000 0.825 385 N CB -1.796 36.710 38.487 0.031 0.000 1.132 385 N HN 0.181 nan 8.380 nan 0.000 0.564 386 V N 1.949 121.884 119.914 0.034 0.000 2.555 386 V HA 0.018 4.139 4.120 0.001 0.000 0.286 386 V C 1.669 177.778 176.094 0.025 0.000 1.044 386 V CA 0.315 62.635 62.300 0.034 0.000 1.026 386 V CB 1.640 33.490 31.823 0.046 0.000 0.981 386 V HN 0.179 nan 8.190 nan 0.000 0.480 387 Q N 2.927 122.738 119.800 0.018 0.000 2.349 387 Q HA 0.141 4.482 4.340 0.001 0.000 0.209 387 Q C 0.080 176.087 176.000 0.011 0.000 0.920 387 Q CA 0.557 56.367 55.803 0.012 0.000 0.901 387 Q CB 0.800 29.541 28.738 0.005 0.000 1.021 387 Q HN 0.782 nan 8.270 nan 0.000 0.519 388 E N 1.680 121.888 120.200 0.013 0.000 3.406 388 E HA 0.140 4.491 4.350 0.001 0.000 0.210 388 E C -2.033 174.580 176.600 0.021 0.000 1.167 388 E CA -1.405 55.001 56.400 0.011 0.000 1.132 388 E CB 1.025 30.727 29.700 0.002 0.000 1.309 388 E HN 0.095 nan 8.360 nan 0.000 0.424 389 P HA -0.162 nan 4.420 nan 0.000 0.217 389 P C 1.545 178.865 177.300 0.033 0.000 1.150 389 P CA 1.069 64.191 63.100 0.037 0.000 0.832 389 P CB 0.248 31.968 31.700 0.034 0.000 0.787 390 G N 0.704 109.517 108.800 0.021 0.000 2.440 390 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 390 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 390 G C 1.811 176.715 174.900 0.007 0.000 1.154 390 G CA 0.566 45.674 45.100 0.014 0.000 0.767 390 G HN 0.251 nan 8.290 nan 0.000 0.552 391 R N -0.321 120.180 120.500 0.002 0.000 2.075 391 R HA 0.009 4.350 4.340 0.001 0.000 0.232 391 R C 2.659 178.947 176.300 -0.021 0.000 1.126 391 R CA 1.055 57.146 56.100 -0.015 0.000 0.963 391 R CB -0.549 29.741 30.300 -0.017 0.000 0.858 391 R HN 0.306 nan 8.270 nan 0.000 0.435 392 V N 1.234 121.161 119.914 0.022 0.000 2.343 392 V HA -0.247 3.873 4.120 0.001 0.000 0.247 392 V C 2.292 178.422 176.094 0.060 0.000 1.051 392 V CA 2.002 64.346 62.300 0.073 0.000 1.036 392 V CB -0.427 31.484 31.823 0.147 0.000 0.654 392 V HN 0.382 nan 8.190 nan 0.000 0.451 393 E N 0.240 120.473 120.200 0.055 0.000 2.072 393 E HA -0.184 4.167 4.350 0.001 0.000 0.191 393 E C 2.218 178.832 176.600 0.024 0.000 0.985 393 E CA 1.222 57.656 56.400 0.057 0.000 0.801 393 E CB -0.273 29.456 29.700 0.049 0.000 0.750 393 E HN 0.551 nan 8.360 nan 0.000 0.452 394 A N 0.805 123.620 122.820 -0.008 0.000 1.940 394 A HA -0.162 4.158 4.320 0.001 0.000 0.219 394 A C 2.147 179.687 177.584 -0.074 0.000 1.176 394 A CA 1.245 53.263 52.037 -0.032 0.000 0.631 394 A CB -0.599 18.379 19.000 -0.038 0.000 0.814 394 A HN 0.334 nan 8.150 nan 0.000 0.446 395 L N -1.192 119.939 121.223 -0.152 0.000 2.179 395 L HA -0.142 4.198 4.340 0.001 0.000 0.208 395 L C 2.777 179.521 176.870 -0.209 0.000 1.096 395 L CA 1.297 55.946 54.840 -0.318 0.000 0.779 395 L CB -0.415 41.215 42.059 -0.715 0.000 0.922 395 L HN 0.555 nan 8.230 nan 0.000 0.443 396 Q N 0.246 120.028 119.800 -0.030 0.000 2.167 396 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 396 Q C 2.192 178.325 176.000 0.221 0.000 0.970 396 Q CA 1.560 57.509 55.803 0.243 0.000 0.855 396 Q CB 0.028 28.911 28.738 0.242 0.000 0.911 396 Q HN 0.507 nan 8.270 nan 0.000 0.438 397 Q N 0.270 120.129 119.800 0.099 0.000 2.045 397 Q HA -0.153 4.187 4.340 0.001 0.000 0.206 397 Q C -0.870 175.157 176.000 0.045 0.000 0.991 397 Q CA 2.111 57.957 55.803 0.071 0.000 0.851 397 Q CB -0.599 28.154 28.738 0.025 0.000 0.911 397 Q HN 0.372 nan 8.270 nan 0.000 0.418 398 P HA -0.164 nan 4.420 nan 0.000 0.220 398 P C 0.507 177.702 177.300 -0.174 0.000 1.148 398 P CA 1.332 64.343 63.100 -0.147 0.000 0.803 398 P CB -0.234 31.303 31.700 -0.273 0.000 0.782 399 Y N -0.334 120.013 120.300 0.078 0.000 2.263 399 Y HA -0.108 4.442 4.550 0.001 0.000 0.292 399 Y C 2.623 178.600 175.900 0.129 0.000 1.130 399 Y CA 0.594 58.763 58.100 0.115 0.000 1.179 399 Y CB -1.037 37.529 38.460 0.176 0.000 0.998 399 Y HN -0.263 nan 8.280 nan 0.000 0.532 400 V N 0.131 120.208 119.914 0.273 0.000 2.307 400 V HA -0.257 3.863 4.120 0.001 0.000 0.245 400 V C 1.890 178.086 176.094 0.170 0.000 1.045 400 V CA 1.984 64.446 62.300 0.269 0.000 1.024 400 V CB -0.537 31.439 31.823 0.255 0.000 0.651 400 V HN 0.391 nan 8.190 nan 0.000 0.449 401 E N 0.570 120.818 120.200 0.079 0.000 2.085 401 E HA -0.223 4.128 4.350 0.001 0.000 0.194 401 E C 2.272 178.863 176.600 -0.016 0.000 0.994 401 E CA 1.457 57.856 56.400 -0.001 0.000 0.801 401 E CB -0.371 29.319 29.700 -0.018 0.000 0.743 401 E HN 0.604 nan 8.360 nan 0.000 0.453 402 A N 0.818 123.651 122.820 0.022 0.000 1.969 402 A HA -0.113 4.207 4.320 0.001 0.000 0.218 402 A C 2.114 179.749 177.584 0.086 0.000 1.169 402 A CA 0.799 52.861 52.037 0.042 0.000 0.635 402 A CB -0.319 18.702 19.000 0.036 0.000 0.810 402 A HN 0.215 nan 8.150 nan 0.000 0.445 403 L N -0.932 120.359 121.223 0.113 0.000 2.109 403 L HA -0.006 4.335 4.340 0.001 0.000 0.207 403 L C 2.123 178.980 176.870 -0.021 0.000 1.086 403 L CA 1.450 56.384 54.840 0.157 0.000 0.760 403 L CB -0.508 41.737 42.059 0.309 0.000 0.910 403 L HN 0.321 nan 8.230 nan 0.000 0.437 404 L N -0.869 120.153 121.223 -0.336 0.000 1.976 404 L HA -0.174 4.166 4.340 0.001 0.000 0.209 404 L C 2.503 179.189 176.870 -0.308 0.000 1.071 404 L CA 2.212 56.600 54.840 -0.754 0.000 0.746 404 L CB -1.101 40.530 42.059 -0.714 0.000 0.890 404 L HN 0.298 nan 8.230 nan 0.000 0.432 405 S N -1.525 114.087 115.700 -0.148 0.000 2.370 405 S HA -0.254 4.216 4.470 0.001 0.000 0.226 405 S C 1.862 176.456 174.600 -0.010 0.000 1.033 405 S CA 1.598 59.758 58.200 -0.067 0.000 1.011 405 S CB -0.730 62.454 63.200 -0.027 0.000 0.852 405 S HN 0.624 nan 8.310 nan 0.000 0.457 406 Y N 2.746 123.011 120.300 -0.059 0.000 2.145 406 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 406 Y C 2.870 178.758 175.900 -0.020 0.000 1.145 406 Y CA 2.000 60.089 58.100 -0.019 0.000 1.148 406 Y CB -0.849 37.620 38.460 0.016 0.000 0.981 406 Y HN 0.410 nan 8.280 nan 0.000 0.507 407 T N -1.807 112.816 114.554 0.116 0.000 2.867 407 T HA -0.154 4.197 4.350 0.001 0.000 0.268 407 T C 1.892 176.562 174.700 -0.050 0.000 1.057 407 T CA 1.425 63.554 62.100 0.048 0.000 1.136 407 T CB -0.390 68.557 68.868 0.131 0.000 0.874 407 T HN 0.292 nan 8.240 nan 0.000 0.466 408 R N 0.476 120.927 120.500 -0.082 0.000 2.092 408 R HA 0.190 4.530 4.340 0.001 0.000 0.231 408 R C 2.375 178.618 176.300 -0.094 0.000 1.119 408 R CA 1.485 57.535 56.100 -0.082 0.000 0.970 408 R CB -0.415 29.831 30.300 -0.090 0.000 0.864 408 R HN 0.469 nan 8.270 nan 0.000 0.440 409 I N 0.081 120.570 120.570 -0.134 0.000 2.400 409 I HA -0.149 4.021 4.170 0.001 0.000 0.248 409 I C 2.434 178.437 176.117 -0.190 0.000 1.109 409 I CA 0.842 62.053 61.300 -0.149 0.000 1.425 409 I CB -0.091 37.818 38.000 -0.152 0.000 1.094 409 I HN 0.017 nan 8.210 nan 0.000 0.425 410 K N 1.661 121.881 120.400 -0.300 0.000 2.243 410 K HA 0.060 4.380 4.320 0.001 0.000 0.201 410 K C 0.548 177.059 176.600 -0.147 0.000 1.051 410 K CA 0.765 56.870 56.287 -0.304 0.000 0.970 410 K CB 0.391 32.528 32.500 -0.606 0.000 0.755 410 K HN 0.210 nan 8.250 nan 0.000 0.465 411 R N 0.915 121.353 120.500 -0.103 0.000 2.629 411 R HA 0.183 4.524 4.340 0.001 0.000 0.277 411 R C -2.163 174.116 176.300 -0.035 0.000 1.637 411 R CA -1.198 54.875 56.100 -0.046 0.000 1.663 411 R CB 1.351 31.645 30.300 -0.011 0.000 1.228 411 R HN 0.085 nan 8.270 nan 0.000 0.632 412 P HA -0.133 nan 4.420 nan 0.000 0.223 412 P C 0.528 177.816 177.300 -0.020 0.000 1.151 412 P CA 1.027 64.106 63.100 -0.035 0.000 0.787 412 P CB 0.533 32.210 31.700 -0.039 0.000 0.788 413 Q N -0.321 119.470 119.800 -0.015 0.000 2.220 413 Q HA 0.080 4.420 4.340 0.001 0.000 0.205 413 Q C -0.251 175.748 176.000 -0.001 0.000 0.865 413 Q CA 0.286 56.085 55.803 -0.008 0.000 0.960 413 Q CB 0.201 28.933 28.738 -0.009 0.000 1.097 413 Q HN 0.198 nan 8.270 nan 0.000 0.493 414 D N 0.590 120.991 120.400 0.003 0.000 2.458 414 D HA 0.061 4.702 4.640 0.001 0.000 0.258 414 D C 0.786 177.102 176.300 0.027 0.000 1.134 414 D CA -0.116 53.891 54.000 0.013 0.000 0.915 414 D CB 0.717 41.525 40.800 0.013 0.000 1.028 414 D HN -0.049 nan 8.370 nan 0.000 0.508 415 Q N 2.548 122.364 119.800 0.027 0.000 2.124 415 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 415 Q C 1.087 177.128 176.000 0.068 0.000 0.977 415 Q CA 1.191 57.018 55.803 0.040 0.000 0.850 415 Q CB 0.238 28.994 28.738 0.029 0.000 0.901 415 Q HN 0.565 nan 8.270 nan 0.000 0.429 416 L N 0.215 121.470 121.223 0.054 0.000 2.591 416 L HA 0.075 4.415 4.340 0.001 0.000 0.228 416 L C 2.231 179.137 176.870 0.060 0.000 1.133 416 L CA -0.313 54.560 54.840 0.055 0.000 0.880 416 L CB -0.229 41.845 42.059 0.025 0.000 1.033 416 L HN 0.119 nan 8.230 nan 0.000 0.450 417 R N 0.913 121.459 120.500 0.078 0.000 2.112 417 R HA -0.250 4.091 4.340 0.001 0.000 0.242 417 R C 2.166 178.540 176.300 0.124 0.000 1.137 417 R CA 2.047 58.197 56.100 0.084 0.000 0.944 417 R CB -0.797 29.563 30.300 0.101 0.000 0.857 417 R HN 0.282 nan 8.270 nan 0.000 0.435 418 F N 2.382 122.337 119.950 0.009 0.000 2.075 418 F HA -0.079 4.449 4.527 0.001 0.000 0.297 418 F C -0.891 174.915 175.800 0.010 0.000 1.113 418 F CA 1.173 59.184 58.000 0.017 0.000 1.218 418 F CB -1.317 37.700 39.000 0.027 0.000 0.984 418 F HN 0.080 nan 8.300 nan 0.000 0.472 419 P HA -0.174 nan 4.420 nan 0.000 0.218 419 P C 1.413 178.618 177.300 -0.159 0.000 1.149 419 P CA 1.712 64.676 63.100 -0.227 0.000 0.817 419 P CB -0.313 31.345 31.700 -0.070 0.000 0.785 420 R N -0.844 119.604 120.500 -0.087 0.000 2.096 420 R HA -0.006 4.334 4.340 0.001 0.000 0.235 420 R C 2.582 178.823 176.300 -0.100 0.000 1.127 420 R CA 1.419 57.474 56.100 -0.075 0.000 0.968 420 R CB -0.637 29.633 30.300 -0.049 0.000 0.861 420 R HN 0.278 nan 8.270 nan 0.000 0.440 421 M N 0.439 119.968 119.600 -0.117 0.000 2.077 421 M HA -0.154 4.326 4.480 0.001 0.000 0.261 421 M C 2.283 178.499 176.300 -0.140 0.000 1.070 421 M CA 1.660 56.886 55.300 -0.124 0.000 1.125 421 M CB -0.338 32.209 32.600 -0.089 0.000 1.339 421 M HN 0.108 nan 8.290 nan 0.000 0.409 422 L N -0.196 120.888 121.223 -0.232 0.000 2.127 422 L HA -0.235 4.106 4.340 0.001 0.000 0.211 422 L C 2.576 179.376 176.870 -0.117 0.000 1.089 422 L CA 0.842 55.558 54.840 -0.206 0.000 0.757 422 L CB -0.696 41.161 42.059 -0.336 0.000 0.899 422 L HN 0.425 nan 8.230 nan 0.000 0.434 423 M N -0.612 118.925 119.600 -0.105 0.000 2.374 423 M HA -0.126 4.354 4.480 0.001 0.000 0.264 423 M C 2.015 178.310 176.300 -0.008 0.000 1.067 423 M CA 1.259 56.527 55.300 -0.053 0.000 1.103 423 M CB -0.777 31.794 32.600 -0.048 0.000 1.402 423 M HN 0.163 nan 8.290 nan 0.000 0.444 424 K N 0.813 121.213 120.400 0.001 0.000 2.211 424 K HA 0.025 4.346 4.320 0.001 0.000 0.203 424 K C 2.018 178.682 176.600 0.106 0.000 1.050 424 K CA 0.860 57.206 56.287 0.099 0.000 0.945 424 K CB -0.595 31.946 32.500 0.068 0.000 0.732 424 K HN 0.417 nan 8.250 nan 0.000 0.451 425 L N 0.576 121.816 121.223 0.028 0.000 2.131 425 L HA -0.160 4.180 4.340 0.001 0.000 0.210 425 L C 2.310 179.176 176.870 -0.007 0.000 1.092 425 L CA 0.673 55.517 54.840 0.007 0.000 0.759 425 L CB -0.608 41.446 42.059 -0.009 0.000 0.903 425 L HN -0.129 nan 8.230 nan 0.000 0.435 426 V N -1.092 118.819 119.914 -0.004 0.000 2.295 426 V HA -0.258 3.862 4.120 0.001 0.000 0.246 426 V C 2.571 178.656 176.094 -0.016 0.000 1.049 426 V CA 1.990 64.284 62.300 -0.010 0.000 1.024 426 V CB -0.485 31.333 31.823 -0.008 0.000 0.648 426 V HN 0.354 nan 8.190 nan 0.000 0.447 427 S N 0.117 115.825 115.700 0.014 0.000 2.370 427 S HA -0.145 4.325 4.470 0.001 0.000 0.226 427 S C 1.921 176.428 174.600 -0.156 0.000 1.033 427 S CA 1.609 59.809 58.200 -0.001 0.000 1.011 427 S CB -0.419 62.893 63.200 0.187 0.000 0.852 427 S HN 0.461 nan 8.310 nan 0.000 0.457 428 L N 0.771 121.883 121.223 -0.185 0.000 2.083 428 L HA -0.103 4.237 4.340 0.001 0.000 0.209 428 L C 2.785 179.552 176.870 -0.171 0.000 1.083 428 L CA 0.920 55.590 54.840 -0.282 0.000 0.752 428 L CB -0.399 41.545 42.059 -0.192 0.000 0.899 428 L HN 0.154 nan 8.230 nan 0.000 0.433 429 R N -0.260 120.183 120.500 -0.096 0.000 2.073 429 R HA -0.109 4.232 4.340 0.001 0.000 0.234 429 R C 2.279 178.539 176.300 -0.066 0.000 1.134 429 R CA 1.761 57.823 56.100 -0.063 0.000 0.952 429 R CB -1.241 29.037 30.300 -0.036 0.000 0.850 429 R HN 0.305 nan 8.270 nan 0.000 0.433 430 T N 1.901 116.413 114.554 -0.070 0.000 2.788 430 T HA -0.076 4.274 4.350 0.001 0.000 0.268 430 T C 1.716 176.368 174.700 -0.079 0.000 1.044 430 T CA 0.678 62.741 62.100 -0.062 0.000 1.139 430 T CB -0.092 68.746 68.868 -0.050 0.000 0.867 430 T HN -0.022 nan 8.240 nan 0.000 0.454 431 L N 1.191 122.328 121.223 -0.143 0.000 2.131 431 L HA 0.022 4.362 4.340 0.001 0.000 0.210 431 L C 2.660 179.481 176.870 -0.082 0.000 1.092 431 L CA 1.252 55.994 54.840 -0.163 0.000 0.759 431 L CB -1.603 40.245 42.059 -0.352 0.000 0.903 431 L HN 0.227 nan 8.230 nan 0.000 0.435 432 S N -1.074 114.574 115.700 -0.086 0.000 2.368 432 S HA -0.147 4.323 4.470 0.001 0.000 0.225 432 S C 2.189 176.796 174.600 0.011 0.000 1.030 432 S CA 1.553 59.734 58.200 -0.032 0.000 0.999 432 S CB 0.087 63.265 63.200 -0.037 0.000 0.844 432 S HN 0.497 nan 8.310 nan 0.000 0.459 433 S N 0.696 116.387 115.700 -0.015 0.000 2.368 433 S HA -0.051 4.420 4.470 0.001 0.000 0.224 433 S C 1.911 176.498 174.600 -0.021 0.000 1.029 433 S CA 1.198 59.383 58.200 -0.025 0.000 0.988 433 S CB -0.450 62.730 63.200 -0.032 0.000 0.838 433 S HN 0.392 nan 8.310 nan 0.000 0.462 434 V N 2.074 121.996 119.914 0.014 0.000 2.332 434 V HA -0.244 3.876 4.120 0.001 0.000 0.248 434 V C 2.360 178.510 176.094 0.094 0.000 1.055 434 V CA 2.047 64.385 62.300 0.064 0.000 1.038 434 V CB -0.819 31.063 31.823 0.099 0.000 0.651 434 V HN 0.663 nan 8.190 nan 0.000 0.450 435 H N -0.116 118.958 119.070 0.005 0.000 2.353 435 H HA -0.133 4.423 4.556 0.001 0.000 0.300 435 H C 2.431 177.610 175.328 -0.248 0.000 1.090 435 H CA 1.780 57.751 56.048 -0.129 0.000 1.327 435 H CB 0.163 29.829 29.762 -0.160 0.000 1.383 435 H HN 0.433 nan 8.280 nan 0.000 0.508 436 S N 0.564 116.067 115.700 -0.327 0.000 2.383 436 S HA -0.144 4.326 4.470 0.001 0.000 0.229 436 S C 1.903 176.382 174.600 -0.202 0.000 1.030 436 S CA 1.543 59.563 58.200 -0.300 0.000 1.002 436 S CB -0.138 62.985 63.200 -0.129 0.000 0.829 436 S HN 0.565 nan 8.310 nan 0.000 0.467 437 E N 0.694 120.801 120.200 -0.156 0.000 2.153 437 E HA -0.200 4.151 4.350 0.001 0.000 0.194 437 E C 2.153 178.689 176.600 -0.106 0.000 0.988 437 E CA 1.060 57.398 56.400 -0.105 0.000 0.811 437 E CB -0.113 29.535 29.700 -0.088 0.000 0.746 437 E HN 0.357 nan 8.360 nan 0.000 0.466 438 Q N 0.675 120.314 119.800 -0.270 0.000 2.172 438 Q HA -0.078 4.263 4.340 0.001 0.000 0.200 438 Q C 1.916 177.723 176.000 -0.322 0.000 0.964 438 Q CA 0.996 56.563 55.803 -0.393 0.000 0.855 438 Q CB 0.054 28.229 28.738 -0.939 0.000 0.918 438 Q HN 0.121 nan 8.270 nan 0.000 0.444 439 V N 0.385 120.085 119.914 -0.356 0.000 2.453 439 V HA -0.149 3.971 4.120 0.001 0.000 0.247 439 V C 1.914 177.959 176.094 -0.081 0.000 1.048 439 V CA 1.698 63.858 62.300 -0.233 0.000 1.049 439 V CB -0.684 30.957 31.823 -0.303 0.000 0.672 439 V HN 0.439 nan 8.190 nan 0.000 0.457 440 F N 1.488 121.333 119.950 -0.175 0.000 2.134 440 F HA -0.152 4.376 4.527 0.001 0.000 0.299 440 F C 2.300 178.038 175.800 -0.103 0.000 1.097 440 F CA 1.555 59.487 58.000 -0.113 0.000 1.264 440 F CB -0.338 38.601 39.000 -0.102 0.000 1.001 440 F HN 0.089 nan 8.300 nan 0.000 0.479 441 A N 0.220 123.094 122.820 0.090 0.000 2.070 441 A HA -0.098 4.222 4.320 0.001 0.000 0.220 441 A C 2.190 179.710 177.584 -0.108 0.000 1.159 441 A CA 1.503 53.540 52.037 -0.000 0.000 0.656 441 A CB -1.016 17.984 19.000 0.001 0.000 0.800 441 A HN 0.518 nan 8.150 nan 0.000 0.453 442 L N -1.499 119.643 121.223 -0.134 0.000 2.072 442 L HA -0.107 4.233 4.340 0.001 0.000 0.205 442 L C 2.837 179.613 176.870 -0.158 0.000 1.079 442 L CA 0.856 55.603 54.840 -0.155 0.000 0.752 442 L CB -0.511 41.483 42.059 -0.109 0.000 0.906 442 L HN 0.287 nan 8.230 nan 0.000 0.436 443 R N 0.735 121.122 120.500 -0.187 0.000 2.096 443 R HA -0.191 4.149 4.340 0.001 0.000 0.240 443 R C 2.243 178.402 176.300 -0.236 0.000 1.139 443 R CA 1.908 57.874 56.100 -0.223 0.000 0.952 443 R CB -0.678 29.421 30.300 -0.336 0.000 0.854 443 R HN 0.369 nan 8.270 nan 0.000 0.436 444 L N -0.884 120.169 121.223 -0.284 0.000 2.313 444 L HA 0.057 4.398 4.340 0.001 0.000 0.214 444 L C 1.945 178.735 176.870 -0.133 0.000 1.119 444 L CA 1.377 56.093 54.840 -0.206 0.000 0.809 444 L CB -0.609 41.331 42.059 -0.198 0.000 0.933 444 L HN -0.004 nan 8.230 nan 0.000 0.449 445 Q N 0.113 119.833 119.800 -0.133 0.000 2.322 445 Q HA -0.079 4.262 4.340 0.001 0.000 0.203 445 Q C -0.210 175.719 176.000 -0.118 0.000 0.923 445 Q CA 0.089 55.822 55.803 -0.117 0.000 0.949 445 Q CB -0.069 28.590 28.738 -0.131 0.000 1.039 445 Q HN 0.513 nan 8.270 nan 0.000 0.496 446 D N 0.827 121.161 120.400 -0.110 0.000 2.945 446 D HA -0.165 4.475 4.640 0.001 0.000 0.225 446 D C -0.852 175.395 176.300 -0.088 0.000 1.158 446 D CA 1.046 54.994 54.000 -0.088 0.000 0.805 446 D CB -0.514 40.245 40.800 -0.070 0.000 1.098 446 D HN 0.334 nan 8.370 nan 0.000 0.426 447 K N 0.827 121.155 120.400 -0.120 0.000 2.293 447 K HA 0.199 4.520 4.320 0.001 0.000 0.267 447 K C 0.120 176.711 176.600 -0.016 0.000 1.010 447 K CA -0.611 55.595 56.287 -0.135 0.000 0.875 447 K CB 1.194 33.471 32.500 -0.372 0.000 1.106 447 K HN -0.193 nan 8.250 nan 0.000 0.450 448 K N 3.786 124.234 120.400 0.080 0.000 2.201 448 K HA 0.293 4.614 4.320 0.001 0.000 0.278 448 K C 0.207 176.939 176.600 0.220 0.000 1.027 448 K CA -0.518 55.837 56.287 0.112 0.000 0.909 448 K CB 1.034 33.576 32.500 0.070 0.000 1.062 448 K HN 0.495 nan 8.250 nan 0.000 0.465 449 L N 5.282 126.617 121.223 0.187 0.000 2.456 449 L HA 0.113 4.454 4.340 0.001 0.000 0.272 449 L C -1.552 175.367 176.870 0.081 0.000 1.189 449 L CA -1.562 53.382 54.840 0.172 0.000 0.846 449 L CB 0.032 42.196 42.059 0.175 0.000 1.111 449 L HN 0.331 nan 8.230 nan 0.000 0.475 450 P HA 0.126 nan 4.420 nan 0.000 0.272 450 P C -2.282 175.001 177.300 -0.028 0.000 1.223 450 P CA -1.464 61.632 63.100 -0.006 0.000 0.784 450 P CB 0.156 31.831 31.700 -0.040 0.000 0.923 451 P HA -0.137 nan 4.420 nan 0.000 0.217 451 P C 1.658 178.911 177.300 -0.078 0.000 1.151 451 P CA 1.456 64.531 63.100 -0.043 0.000 0.849 451 P CB -0.139 31.540 31.700 -0.035 0.000 0.787 452 L N -1.950 119.213 121.223 -0.099 0.000 2.109 452 L HA -0.102 4.239 4.340 0.001 0.000 0.207 452 L C 2.412 179.141 176.870 -0.235 0.000 1.086 452 L CA 1.057 55.812 54.840 -0.142 0.000 0.760 452 L CB -0.715 41.266 42.059 -0.130 0.000 0.910 452 L HN -0.043 nan 8.230 nan 0.000 0.437 453 L N -1.413 119.661 121.223 -0.248 0.000 2.109 453 L HA -0.133 4.207 4.340 0.001 0.000 0.207 453 L C 2.789 179.482 176.870 -0.295 0.000 1.086 453 L CA 0.894 55.481 54.840 -0.422 0.000 0.760 453 L CB -0.517 41.402 42.059 -0.234 0.000 0.910 453 L HN 0.222 nan 8.230 nan 0.000 0.437 454 S N 0.169 115.803 115.700 -0.110 0.000 2.383 454 S HA -0.241 4.230 4.470 0.001 0.000 0.229 454 S C 1.816 176.379 174.600 -0.062 0.000 1.030 454 S CA 1.555 59.736 58.200 -0.031 0.000 1.002 454 S CB -0.121 63.074 63.200 -0.008 0.000 0.829 454 S HN 0.428 nan 8.310 nan 0.000 0.467 455 E N -0.088 120.044 120.200 -0.113 0.000 2.204 455 E HA -0.086 4.264 4.350 0.001 0.000 0.195 455 E C 1.807 178.333 176.600 -0.122 0.000 0.990 455 E CA 1.376 57.718 56.400 -0.098 0.000 0.821 455 E CB -0.109 29.529 29.700 -0.103 0.000 0.750 455 E HN 0.647 nan 8.360 nan 0.000 0.477 456 I N -1.265 119.148 120.570 -0.263 0.000 2.628 456 I HA -0.098 4.072 4.170 0.001 0.000 0.255 456 I C 1.557 177.643 176.117 -0.051 0.000 1.119 456 I CA 0.447 61.549 61.300 -0.331 0.000 1.448 456 I CB 0.025 37.519 38.000 -0.844 0.000 1.133 456 I HN 0.171 nan 8.210 nan 0.000 0.438 457 W N 0.500 121.831 121.300 0.053 0.000 2.901 457 W HA 0.245 4.906 4.660 0.001 0.000 0.281 457 W C 0.328 176.856 176.519 0.016 0.000 1.167 457 W CA -0.477 56.902 57.345 0.056 0.000 1.506 457 W CB -0.412 29.106 29.460 0.096 0.000 0.985 457 W HN -0.076 nan 8.180 nan 0.000 0.590 458 D N 1.074 121.596 120.400 0.203 0.000 2.339 458 D HA 0.195 4.835 4.640 0.001 0.000 0.245 458 D C 0.389 176.743 176.300 0.090 0.000 1.115 458 D CA 0.114 54.184 54.000 0.116 0.000 0.917 458 D CB 2.239 43.081 40.800 0.069 0.000 1.192 458 D HN -0.261 nan 8.370 nan 0.000 0.428 459 V N -1.927 118.028 119.914 0.068 0.000 2.607 459 V HA 0.593 4.713 4.120 0.001 0.000 0.289 459 V C 0.773 176.889 176.094 0.037 0.000 1.053 459 V CA 0.210 62.544 62.300 0.057 0.000 0.996 459 V CB -0.302 31.557 31.823 0.060 0.000 0.995 459 V HN 1.010 nan 8.190 nan 0.000 0.476 460 H N 0.000 119.089 119.070 0.032 0.000 2.539 460 H HA 0.000 4.556 4.556 0.001 0.000 0.296 460 H CA 0.000 56.061 56.048 0.021 0.000 1.023 460 H CB 0.000 29.772 29.762 0.016 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496