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 1pqc_1_D DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSXXXXXXV TPWXXXXXXX SRDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF XXXFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRXXXXKL PPLLSEIWD 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 0.000 176.875 176.870 0.009 0.000 1.165 220 L CA 0.000 54.847 54.840 0.011 0.000 0.813 220 L CB 0.000 42.086 42.059 0.045 0.000 0.961 221 T N -1.256 113.302 114.554 0.005 0.000 2.913 221 T HA 0.469 4.819 4.350 0.000 0.000 0.297 221 T C 1.317 176.021 174.700 0.007 0.000 1.029 221 T CA 0.028 62.128 62.100 0.001 0.000 1.104 221 T CB 1.652 70.515 68.868 -0.008 0.000 0.964 221 T HN 0.798 nan 8.240 nan 0.000 0.532 222 A N 2.598 125.421 122.820 0.005 0.000 1.954 222 A HA -0.103 4.217 4.320 0.000 0.000 0.222 222 A C 2.596 180.185 177.584 0.007 0.000 1.199 222 A CA 2.404 54.446 52.037 0.008 0.000 0.657 222 A CB -1.522 17.480 19.000 0.004 0.000 0.823 222 A HN 1.365 nan 8.150 nan 0.000 0.463 223 A N -1.798 121.021 122.820 -0.002 0.000 2.016 223 A HA -0.054 4.266 4.320 0.000 0.000 0.217 223 A C 2.061 179.639 177.584 -0.011 0.000 1.162 223 A CA 1.375 53.406 52.037 -0.010 0.000 0.662 223 A CB -0.316 18.671 19.000 -0.021 0.000 0.812 223 A HN 0.669 nan 8.150 nan 0.000 0.450 224 Q N -0.685 119.114 119.800 -0.002 0.000 2.212 224 Q HA -0.072 4.269 4.340 0.000 0.000 0.199 224 Q C 1.719 177.740 176.000 0.035 0.000 0.950 224 Q CA 0.892 56.700 55.803 0.007 0.000 0.863 224 Q CB 0.010 28.758 28.738 0.017 0.000 0.944 224 Q HN 0.632 nan 8.270 nan 0.000 0.465 225 E N 0.665 120.889 120.200 0.040 0.000 2.110 225 E HA -0.188 4.163 4.350 0.000 0.000 0.193 225 E C 2.042 178.667 176.600 0.042 0.000 0.988 225 E CA 0.712 57.142 56.400 0.051 0.000 0.804 225 E CB -0.062 29.666 29.700 0.045 0.000 0.745 225 E HN 0.216 nan 8.360 nan 0.000 0.458 226 L N 1.048 122.288 121.223 0.029 0.000 2.017 226 L HA -0.135 4.205 4.340 0.000 0.000 0.208 226 L C 2.492 179.385 176.870 0.038 0.000 1.073 226 L CA 1.658 56.514 54.840 0.028 0.000 0.745 226 L CB -0.440 41.628 42.059 0.016 0.000 0.894 226 L HN 0.100 nan 8.230 nan 0.000 0.432 227 M N -1.114 118.507 119.600 0.035 0.000 2.117 227 M HA -0.233 4.247 4.480 0.000 0.000 0.262 227 M C 2.180 178.541 176.300 0.102 0.000 1.065 227 M CA 2.092 57.428 55.300 0.061 0.000 1.114 227 M CB -0.196 32.407 32.600 0.006 0.000 1.361 227 M HN 0.355 nan 8.290 nan 0.000 0.408 228 I N 0.076 120.691 120.570 0.075 0.000 2.233 228 I HA -0.279 3.891 4.170 0.000 0.000 0.243 228 I C 2.439 178.589 176.117 0.056 0.000 1.093 228 I CA 1.228 62.565 61.300 0.060 0.000 1.380 228 I CB -0.481 37.527 38.000 0.013 0.000 1.067 228 I HN 0.380 nan 8.210 nan 0.000 0.413 229 Q N 0.164 119.995 119.800 0.052 0.000 2.170 229 Q HA -0.245 4.095 4.340 0.000 0.000 0.203 229 Q C 2.234 178.268 176.000 0.057 0.000 0.976 229 Q CA 1.150 56.983 55.803 0.050 0.000 0.858 229 Q CB -0.129 28.636 28.738 0.044 0.000 0.907 229 Q HN 0.493 nan 8.270 nan 0.000 0.433 230 Q N 0.697 120.534 119.800 0.062 0.000 2.016 230 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 230 Q C 2.172 178.217 176.000 0.075 0.000 0.978 230 Q CA 1.113 56.950 55.803 0.058 0.000 0.833 230 Q CB -0.100 28.671 28.738 0.054 0.000 0.895 230 Q HN 0.428 nan 8.270 nan 0.000 0.427 231 L N -0.034 121.253 121.223 0.106 0.000 2.042 231 L HA -0.213 4.127 4.340 0.000 0.000 0.210 231 L C 2.547 179.548 176.870 0.218 0.000 1.076 231 L CA 0.949 55.894 54.840 0.174 0.000 0.749 231 L CB -0.635 41.542 42.059 0.198 0.000 0.893 231 L HN 0.061 nan 8.230 nan 0.000 0.432 232 V N 0.067 120.055 119.914 0.123 0.000 2.295 232 V HA -0.273 3.847 4.120 0.000 0.000 0.246 232 V C 2.741 178.884 176.094 0.082 0.000 1.049 232 V CA 1.878 64.228 62.300 0.084 0.000 1.024 232 V CB -0.817 31.034 31.823 0.047 0.000 0.648 232 V HN 0.483 nan 8.190 nan 0.000 0.447 233 A N -0.244 122.622 122.820 0.076 0.000 1.930 233 A HA -0.048 4.272 4.320 0.000 0.000 0.217 233 A C 2.392 180.023 177.584 0.079 0.000 1.175 233 A CA 1.902 53.975 52.037 0.060 0.000 0.627 233 A CB -0.661 18.367 19.000 0.047 0.000 0.815 233 A HN 0.555 nan 8.150 nan 0.000 0.443 234 A N -0.638 122.257 122.820 0.124 0.000 1.877 234 A HA -0.207 4.113 4.320 0.000 0.000 0.216 234 A C 2.172 179.910 177.584 0.256 0.000 1.186 234 A CA 1.921 54.059 52.037 0.169 0.000 0.620 234 A CB -0.650 18.424 19.000 0.123 0.000 0.822 234 A HN 0.603 nan 8.150 nan 0.000 0.443 235 Q N -0.907 119.063 119.800 0.283 0.000 2.077 235 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 235 Q C 1.918 177.905 176.000 -0.021 0.000 0.989 235 Q CA 1.973 57.783 55.803 0.011 0.000 0.853 235 Q CB -0.339 28.336 28.738 -0.105 0.000 0.907 235 Q HN 0.526 nan 8.270 nan 0.000 0.418 236 L N 0.392 121.620 121.223 0.009 0.000 2.093 236 L HA -0.167 4.173 4.340 0.000 0.000 0.208 236 L C 1.894 178.762 176.870 -0.005 0.000 1.085 236 L CA 1.804 56.638 54.840 -0.009 0.000 0.755 236 L CB -0.213 41.848 42.059 0.003 0.000 0.904 236 L HN 0.297 nan 8.230 nan 0.000 0.435 237 Q N -2.295 117.516 119.800 0.019 0.000 2.432 237 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 237 Q C 2.230 178.235 176.000 0.009 0.000 0.945 237 Q CA 0.999 56.811 55.803 0.014 0.000 0.924 237 Q CB -0.041 28.711 28.738 0.024 0.000 1.016 237 Q HN 0.556 nan 8.270 nan 0.000 0.503 238 C N 0.368 119.676 119.300 0.014 0.000 2.505 238 C HA 0.002 4.462 4.460 0.000 0.000 0.279 238 C C 2.344 177.312 174.990 -0.037 0.000 1.316 238 C CA 0.040 59.059 59.018 0.001 0.000 1.720 238 C CB -0.884 26.870 27.740 0.023 0.000 2.050 238 C HN 0.580 nan 8.230 nan 0.000 0.493 239 N N 1.059 119.726 118.700 -0.055 0.000 2.018 239 N HA -0.174 4.566 4.740 0.000 0.000 0.196 239 N C 1.776 177.250 175.510 -0.059 0.000 1.043 239 N CA 1.440 54.448 53.050 -0.070 0.000 0.856 239 N CB -0.187 38.254 38.487 -0.077 0.000 1.042 239 N HN 0.552 nan 8.380 nan 0.000 0.423 240 K N 0.891 121.264 120.400 -0.045 0.000 2.015 240 K HA -0.224 4.096 4.320 0.000 0.000 0.216 240 K C 2.085 178.662 176.600 -0.038 0.000 1.052 240 K CA 1.270 57.534 56.287 -0.039 0.000 0.937 240 K CB -0.305 32.179 32.500 -0.026 0.000 0.719 240 K HN 0.064 nan 8.250 nan 0.000 0.446 241 R N 1.457 121.939 120.500 -0.030 0.000 2.198 241 R HA -0.141 4.199 4.340 0.000 0.000 0.258 241 R C 0.630 176.907 176.300 -0.037 0.000 1.173 241 R CA 1.899 57.982 56.100 -0.028 0.000 0.991 241 R CB -0.222 30.065 30.300 -0.020 0.000 0.879 241 R HN 0.246 nan 8.270 nan 0.000 0.460 250 T N 6.067 120.763 114.554 0.235 0.000 2.916 250 T HA 0.349 4.699 4.350 0.000 0.000 0.303 250 T C -2.538 172.295 174.700 0.222 0.000 1.025 250 T CA -0.493 61.732 62.100 0.209 0.000 1.142 250 T CB 0.910 69.895 68.868 0.196 0.000 0.947 250 T HN 0.455 nan 8.240 nan 0.000 0.544 251 P HA 0.089 nan 4.420 nan 0.000 0.285 251 P C 0.516 177.796 177.300 -0.032 0.000 1.259 251 P CA -0.940 62.169 63.100 0.015 0.000 0.794 251 P CB 0.604 32.324 31.700 0.033 0.000 0.940 261 R N 1.814 122.277 120.500 -0.061 0.000 2.029 261 R HA 0.212 4.552 4.340 0.000 0.000 0.210 261 R C 1.466 177.731 176.300 -0.058 0.000 1.272 261 R CA 1.616 57.682 56.100 -0.056 0.000 0.998 261 R CB -1.830 28.444 30.300 -0.043 0.000 0.823 261 R HN 0.349 nan 8.270 nan 0.000 0.481 262 D N 0.515 120.885 120.400 -0.050 0.000 2.384 262 D HA 0.000 4.640 4.640 0.000 0.000 0.222 262 D C 1.871 178.133 176.300 -0.064 0.000 0.976 262 D CA 1.212 55.185 54.000 -0.045 0.000 0.915 262 D CB -0.006 40.773 40.800 -0.035 0.000 0.896 262 D HN 0.590 nan 8.370 nan 0.000 0.523 263 A N 1.217 123.983 122.820 -0.091 0.000 1.840 263 A HA -0.121 4.199 4.320 0.000 0.000 0.214 263 A C 2.220 179.711 177.584 -0.155 0.000 1.198 263 A CA 0.631 52.582 52.037 -0.143 0.000 0.608 263 A CB -0.198 18.708 19.000 -0.158 0.000 0.839 263 A HN 0.020 nan 8.150 nan 0.000 0.443 264 R N -0.291 120.132 120.500 -0.128 0.000 2.096 264 R HA -0.177 4.163 4.340 0.000 0.000 0.240 264 R C 2.368 178.639 176.300 -0.049 0.000 1.139 264 R CA 1.744 57.774 56.100 -0.117 0.000 0.952 264 R CB -0.610 29.619 30.300 -0.118 0.000 0.854 264 R HN 0.643 nan 8.270 nan 0.000 0.436 265 Q N 0.388 120.171 119.800 -0.028 0.000 2.096 265 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 265 Q C 2.085 178.146 176.000 0.103 0.000 0.982 265 Q CA 1.483 57.312 55.803 0.043 0.000 0.850 265 Q CB -0.136 28.613 28.738 0.018 0.000 0.901 265 Q HN 0.529 nan 8.270 nan 0.000 0.422 266 Q N -0.183 119.635 119.800 0.030 0.000 2.187 266 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 266 Q C 2.095 178.137 176.000 0.071 0.000 0.957 266 Q CA 0.398 56.226 55.803 0.042 0.000 0.857 266 Q CB 0.138 28.865 28.738 -0.020 0.000 0.929 266 Q HN 0.303 nan 8.270 nan 0.000 0.453 267 R N -0.395 120.075 120.500 -0.050 0.000 2.115 267 R HA -0.085 4.255 4.340 0.000 0.000 0.226 267 R C 2.001 178.468 176.300 0.279 0.000 1.100 267 R CA 0.849 56.907 56.100 -0.070 0.000 0.980 267 R CB -0.186 29.785 30.300 -0.548 0.000 0.875 267 R HN 0.189 nan 8.270 nan 0.000 0.445 268 F N 1.528 121.496 119.950 0.031 0.000 2.163 268 F HA -0.024 4.503 4.527 0.000 0.000 0.297 268 F C 2.265 178.156 175.800 0.151 0.000 1.094 268 F CA 1.060 59.083 58.000 0.038 0.000 1.290 268 F CB -0.313 38.661 39.000 -0.043 0.000 1.017 268 F HN -0.064 nan 8.300 nan 0.000 0.483 269 A N -0.319 122.540 122.820 0.065 0.000 1.858 269 A HA -0.279 4.041 4.320 0.000 0.000 0.216 269 A C 2.083 179.691 177.584 0.040 0.000 1.190 269 A CA 1.971 54.005 52.037 -0.006 0.000 0.617 269 A CB -1.574 17.485 19.000 0.099 0.000 0.827 269 A HN 0.650 nan 8.150 nan 0.000 0.443 270 H N -1.539 117.593 119.070 0.104 0.000 2.357 270 H HA -0.210 4.346 4.556 0.000 0.000 0.296 270 H C 1.583 176.987 175.328 0.127 0.000 1.108 270 H CA 2.346 58.501 56.048 0.179 0.000 1.273 270 H CB -0.410 29.563 29.762 0.352 0.000 1.367 270 H HN 0.428 nan 8.280 nan 0.000 0.498 271 F N 0.350 120.174 119.950 -0.210 0.000 2.146 271 F HA -0.140 4.387 4.527 0.000 0.000 0.298 271 F C 2.903 178.488 175.800 -0.359 0.000 1.096 271 F CA 1.860 59.641 58.000 -0.366 0.000 1.275 271 F CB -0.798 38.023 39.000 -0.298 0.000 1.008 271 F HN 0.423 nan 8.300 nan 0.000 0.480 272 T N -2.827 111.583 114.554 -0.241 0.000 2.915 272 T HA -0.142 4.209 4.350 0.000 0.000 0.269 272 T C 1.704 176.330 174.700 -0.123 0.000 1.071 272 T CA 1.431 63.405 62.100 -0.210 0.000 1.132 272 T CB -0.436 68.247 68.868 -0.308 0.000 0.878 272 T HN 0.320 nan 8.240 nan 0.000 0.479 273 E N 0.975 121.099 120.200 -0.128 0.000 2.072 273 E HA 0.072 4.422 4.350 0.000 0.000 0.190 273 E C 2.224 178.751 176.600 -0.122 0.000 0.982 273 E CA 0.783 57.131 56.400 -0.088 0.000 0.803 273 E CB -0.297 29.385 29.700 -0.030 0.000 0.755 273 E HN 0.450 nan 8.360 nan 0.000 0.453 274 L N 0.768 121.859 121.223 -0.221 0.000 1.989 274 L HA -0.236 4.104 4.340 0.000 0.000 0.211 274 L C 2.659 179.439 176.870 -0.149 0.000 1.071 274 L CA 1.199 55.903 54.840 -0.227 0.000 0.749 274 L CB -0.652 41.169 42.059 -0.396 0.000 0.890 274 L HN 0.166 nan 8.230 nan 0.000 0.431 275 A N 0.019 122.766 122.820 -0.121 0.000 1.986 275 A HA -0.234 4.086 4.320 0.000 0.000 0.220 275 A C 2.211 179.792 177.584 -0.005 0.000 1.171 275 A CA 1.853 53.892 52.037 0.003 0.000 0.640 275 A CB -0.738 18.339 19.000 0.129 0.000 0.811 275 A HN 0.407 nan 8.150 nan 0.000 0.451 276 I N -0.885 119.657 120.570 -0.047 0.000 2.233 276 I HA -0.207 3.963 4.170 0.000 0.000 0.243 276 I C 2.299 178.376 176.117 -0.067 0.000 1.093 276 I CA 1.094 62.354 61.300 -0.066 0.000 1.380 276 I CB -0.208 37.755 38.000 -0.062 0.000 1.067 276 I HN 0.300 nan 8.210 nan 0.000 0.413 277 I N -0.013 120.517 120.570 -0.067 0.000 2.151 277 I HA -0.358 3.812 4.170 0.000 0.000 0.243 277 I C 2.634 178.710 176.117 -0.068 0.000 1.080 277 I CA 1.406 62.666 61.300 -0.068 0.000 1.339 277 I CB -0.249 37.704 38.000 -0.078 0.000 1.039 277 I HN 0.148 nan 8.210 nan 0.000 0.409 278 S N -0.026 115.634 115.700 -0.066 0.000 2.370 278 S HA -0.160 4.311 4.470 0.000 0.000 0.226 278 S C 2.057 176.624 174.600 -0.054 0.000 1.033 278 S CA 1.353 59.518 58.200 -0.059 0.000 1.011 278 S CB -0.231 62.947 63.200 -0.037 0.000 0.852 278 S HN 0.238 nan 8.310 nan 0.000 0.457 279 V N 2.325 122.206 119.914 -0.055 0.000 2.407 279 V HA -0.191 3.929 4.120 0.000 0.000 0.248 279 V C 2.649 178.698 176.094 -0.075 0.000 1.055 279 V CA 1.974 64.227 62.300 -0.079 0.000 1.049 279 V CB -0.666 31.069 31.823 -0.147 0.000 0.662 279 V HN 0.585 nan 8.190 nan 0.000 0.455 280 Q N 0.192 119.951 119.800 -0.068 0.000 2.123 280 Q HA -0.234 4.106 4.340 0.000 0.000 0.199 280 Q C 2.079 178.053 176.000 -0.043 0.000 0.966 280 Q CA 1.874 57.645 55.803 -0.054 0.000 0.845 280 Q CB -0.181 28.526 28.738 -0.051 0.000 0.907 280 Q HN 0.711 nan 8.270 nan 0.000 0.439 281 E N 0.358 120.530 120.200 -0.048 0.000 2.118 281 E HA -0.157 4.193 4.350 0.000 0.000 0.195 281 E C 2.048 178.633 176.600 -0.024 0.000 0.992 281 E CA 1.342 57.717 56.400 -0.042 0.000 0.804 281 E CB -0.050 29.607 29.700 -0.071 0.000 0.741 281 E HN 0.457 nan 8.360 nan 0.000 0.458 282 I N -0.022 120.524 120.570 -0.040 0.000 2.406 282 I HA -0.201 3.969 4.170 0.000 0.000 0.249 282 I C 2.203 178.308 176.117 -0.020 0.000 1.122 282 I CA 0.387 61.671 61.300 -0.026 0.000 1.431 282 I CB 0.019 37.988 38.000 -0.052 0.000 1.087 282 I HN -0.022 nan 8.210 nan 0.000 0.424 283 V N 0.867 120.754 119.914 -0.044 0.000 2.261 283 V HA -0.304 3.816 4.120 0.000 0.000 0.246 283 V C 2.098 178.158 176.094 -0.057 0.000 1.047 283 V CA 2.122 64.385 62.300 -0.061 0.000 1.015 283 V CB -0.628 31.172 31.823 -0.038 0.000 0.642 283 V HN 0.368 nan 8.190 nan 0.000 0.446 284 D N -0.440 119.949 120.400 -0.019 0.000 2.133 284 D HA -0.234 4.406 4.640 0.000 0.000 0.192 284 D C 1.844 178.144 176.300 -0.001 0.000 1.001 284 D CA 1.645 55.642 54.000 -0.005 0.000 0.844 284 D CB -0.430 40.376 40.800 0.011 0.000 0.944 284 D HN 0.426 nan 8.370 nan 0.000 0.447 285 F N 1.401 121.275 119.950 -0.127 0.000 2.069 285 F HA -0.188 4.339 4.527 0.000 0.000 0.298 285 F C 2.270 177.931 175.800 -0.231 0.000 1.113 285 F CA 1.781 59.691 58.000 -0.150 0.000 1.214 285 F CB -0.571 38.339 39.000 -0.151 0.000 0.978 285 F HN -0.036 nan 8.300 nan 0.000 0.474 286 A N -0.183 122.430 122.820 -0.345 0.000 1.986 286 A HA -0.229 4.091 4.320 0.000 0.000 0.220 286 A C 2.052 179.224 177.584 -0.686 0.000 1.171 286 A CA 1.822 53.376 52.037 -0.805 0.000 0.640 286 A CB -0.612 17.698 19.000 -1.150 0.000 0.811 286 A HN 0.315 nan 8.150 nan 0.000 0.451 287 K N -0.139 120.074 120.400 -0.312 0.000 2.217 287 K HA -0.003 4.317 4.320 0.000 0.000 0.202 287 K C 1.881 178.436 176.600 -0.075 0.000 1.051 287 K CA 0.968 57.217 56.287 -0.063 0.000 0.952 287 K CB -0.120 32.375 32.500 -0.008 0.000 0.736 287 K HN 0.554 nan 8.250 nan 0.000 0.453 288 Q N 0.030 119.711 119.800 -0.199 0.000 2.424 288 Q HA 0.083 4.423 4.340 0.000 0.000 0.204 288 Q C -0.068 175.799 176.000 -0.222 0.000 0.933 288 Q CA 0.117 55.809 55.803 -0.185 0.000 0.929 288 Q CB 0.325 28.944 28.738 -0.198 0.000 1.037 288 Q HN -0.014 nan 8.270 nan 0.000 0.511 289 V N 4.326 124.044 119.914 -0.327 0.000 2.446 289 V HA 0.087 4.207 4.120 0.000 0.000 0.276 289 V C -2.119 174.046 176.094 0.118 0.000 1.030 289 V CA -1.232 60.955 62.300 -0.188 0.000 1.033 289 V CB 0.238 31.865 31.823 -0.326 0.000 0.993 289 V HN 0.044 nan 8.190 nan 0.000 0.477 290 P HA 0.258 nan 4.420 nan 0.000 0.263 290 P C 0.991 178.475 177.300 0.307 0.000 1.195 290 P CA 1.375 64.602 63.100 0.212 0.000 0.762 290 P CB 0.648 32.450 31.700 0.169 0.000 0.799 291 G N 2.679 111.614 108.800 0.225 0.000 2.424 291 G HA2 -0.339 3.621 3.960 0.000 0.000 0.207 291 G HA3 -0.339 3.621 3.960 0.000 0.000 0.207 291 G C 0.944 176.010 174.900 0.277 0.000 1.061 291 G CA 0.091 45.285 45.100 0.157 0.000 0.657 291 G HN 0.449 nan 8.290 nan 0.000 0.508 292 F N 1.869 122.048 119.950 0.380 0.000 2.063 292 F HA 0.035 4.562 4.527 0.000 0.000 0.298 292 F C 2.527 178.411 175.800 0.140 0.000 1.109 292 F CA 2.613 60.795 58.000 0.304 0.000 1.212 292 F CB -0.270 38.803 39.000 0.121 0.000 0.973 292 F HN 0.214 nan 8.300 nan 0.000 0.480 293 L N 0.118 121.446 121.223 0.175 0.000 2.478 293 L HA -0.113 4.227 4.340 0.000 0.000 0.223 293 L C 2.235 179.104 176.870 -0.002 0.000 1.140 293 L CA 0.858 55.731 54.840 0.056 0.000 0.842 293 L CB -0.780 41.343 42.059 0.107 0.000 0.953 293 L HN 0.346 nan 8.230 nan 0.000 0.452 294 Q N 0.429 120.235 119.800 0.010 0.000 2.444 294 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 294 Q C 0.579 176.552 176.000 -0.045 0.000 0.948 294 Q CA 0.238 56.033 55.803 -0.013 0.000 0.946 294 Q CB 0.160 28.896 28.738 -0.003 0.000 1.027 294 Q HN 0.462 nan 8.270 nan 0.000 0.513 295 L N 1.233 122.403 121.223 -0.089 0.000 2.421 295 L HA 0.442 4.782 4.340 0.000 0.000 0.263 295 L C 0.862 177.661 176.870 -0.118 0.000 1.122 295 L CA -0.539 54.233 54.840 -0.113 0.000 0.804 295 L CB 0.865 42.820 42.059 -0.173 0.000 1.150 295 L HN 0.180 nan 8.230 nan 0.000 0.457 296 G N 0.325 109.073 108.800 -0.087 0.000 2.554 296 G HA2 0.008 3.968 3.960 0.000 0.000 0.238 296 G HA3 0.008 3.968 3.960 0.000 0.000 0.238 296 G C 0.750 175.595 174.900 -0.092 0.000 1.259 296 G CA -0.231 44.826 45.100 -0.070 0.000 0.843 296 G HN 0.814 nan 8.290 nan 0.000 0.582 297 R N 0.307 120.768 120.500 -0.065 0.000 2.105 297 R HA -0.121 4.219 4.340 0.000 0.000 0.239 297 R C 2.237 178.506 176.300 -0.052 0.000 1.135 297 R CA 1.880 57.944 56.100 -0.059 0.000 0.967 297 R CB -0.150 30.132 30.300 -0.030 0.000 0.861 297 R HN 0.756 nan 8.270 nan 0.000 0.442 298 E N 0.353 120.529 120.200 -0.039 0.000 2.038 298 E HA -0.194 4.156 4.350 0.000 0.000 0.195 298 E C 1.508 178.092 176.600 -0.027 0.000 1.000 298 E CA 1.999 58.385 56.400 -0.024 0.000 0.803 298 E CB -0.033 29.657 29.700 -0.016 0.000 0.750 298 E HN 0.283 nan 8.360 nan 0.000 0.448 299 D N -0.193 120.180 120.400 -0.045 0.000 2.144 299 D HA -0.138 4.502 4.640 0.000 0.000 0.200 299 D C 1.899 178.150 176.300 -0.083 0.000 0.978 299 D CA 0.807 54.780 54.000 -0.044 0.000 0.833 299 D CB -0.145 40.629 40.800 -0.044 0.000 0.961 299 D HN 0.262 nan 8.370 nan 0.000 0.470 300 Q N -0.084 119.600 119.800 -0.193 0.000 2.096 300 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 300 Q C 2.350 178.371 176.000 0.036 0.000 0.982 300 Q CA 0.854 56.474 55.803 -0.305 0.000 0.850 300 Q CB -0.051 28.456 28.738 -0.385 0.000 0.901 300 Q HN 0.343 nan 8.270 nan 0.000 0.422 301 I N 0.272 120.852 120.570 0.018 0.000 2.202 301 I HA -0.278 3.892 4.170 0.000 0.000 0.242 301 I C 2.335 178.486 176.117 0.056 0.000 1.091 301 I CA 1.019 62.347 61.300 0.048 0.000 1.368 301 I CB -0.254 37.757 38.000 0.019 0.000 1.058 301 I HN 0.175 nan 8.210 nan 0.000 0.410 302 A N 0.509 123.354 122.820 0.042 0.000 1.902 302 A HA -0.164 4.156 4.320 0.000 0.000 0.217 302 A C 2.253 179.879 177.584 0.070 0.000 1.181 302 A CA 1.412 53.478 52.037 0.048 0.000 0.623 302 A CB -0.858 18.165 19.000 0.037 0.000 0.818 302 A HN 0.402 nan 8.150 nan 0.000 0.443 303 L N -0.943 120.335 121.223 0.092 0.000 2.093 303 L HA -0.108 4.232 4.340 0.000 0.000 0.208 303 L C 2.530 179.467 176.870 0.112 0.000 1.085 303 L CA 0.838 55.747 54.840 0.115 0.000 0.755 303 L CB -0.441 41.721 42.059 0.172 0.000 0.904 303 L HN 0.358 nan 8.230 nan 0.000 0.435 304 L N -0.276 121.032 121.223 0.142 0.000 2.179 304 L HA -0.170 4.170 4.340 0.000 0.000 0.208 304 L C 2.656 179.558 176.870 0.053 0.000 1.096 304 L CA 0.992 55.883 54.840 0.084 0.000 0.779 304 L CB -0.231 41.890 42.059 0.104 0.000 0.922 304 L HN 0.238 nan 8.230 nan 0.000 0.443 305 K N 0.147 120.582 120.400 0.059 0.000 2.057 305 K HA -0.174 4.146 4.320 0.000 0.000 0.207 305 K C 2.055 178.718 176.600 0.106 0.000 1.049 305 K CA 1.375 57.693 56.287 0.051 0.000 0.931 305 K CB -0.012 32.516 32.500 0.047 0.000 0.714 305 K HN 0.277 nan 8.250 nan 0.000 0.440 306 A N -0.168 122.711 122.820 0.097 0.000 1.897 306 A HA -0.061 4.259 4.320 0.000 0.000 0.215 306 A C 2.147 179.787 177.584 0.094 0.000 1.181 306 A CA 1.710 53.808 52.037 0.102 0.000 0.620 306 A CB -0.456 18.589 19.000 0.076 0.000 0.821 306 A HN 0.280 nan 8.150 nan 0.000 0.443 307 S N -0.922 114.818 115.700 0.067 0.000 2.414 307 S HA -0.062 4.408 4.470 0.000 0.000 0.227 307 S C 2.029 176.655 174.600 0.043 0.000 1.022 307 S CA 1.371 59.592 58.200 0.035 0.000 0.958 307 S CB -0.349 62.849 63.200 -0.003 0.000 0.797 307 S HN 0.679 nan 8.310 nan 0.000 0.493 308 T N 2.326 116.925 114.554 0.075 0.000 2.635 308 T HA -0.138 4.212 4.350 0.000 0.000 0.267 308 T C 1.697 176.478 174.700 0.135 0.000 1.040 308 T CA 1.513 63.668 62.100 0.091 0.000 1.156 308 T CB -0.402 68.524 68.868 0.097 0.000 0.863 308 T HN 0.294 nan 8.240 nan 0.000 0.430 309 I N 1.423 122.116 120.570 0.205 0.000 2.361 309 I HA -0.111 4.059 4.170 0.000 0.000 0.251 309 I C 2.184 178.270 176.117 -0.051 0.000 1.133 309 I CA 1.391 62.704 61.300 0.022 0.000 1.413 309 I CB -0.412 37.460 38.000 -0.215 0.000 1.073 309 I HN 0.317 nan 8.210 nan 0.000 0.424 310 E N 0.087 120.273 120.200 -0.023 0.000 2.106 310 E HA -0.182 4.168 4.350 0.000 0.000 0.192 310 E C 2.348 178.933 176.600 -0.025 0.000 0.984 310 E CA 1.448 57.816 56.400 -0.052 0.000 0.806 310 E CB -0.174 29.508 29.700 -0.030 0.000 0.750 310 E HN 0.518 nan 8.360 nan 0.000 0.458 311 I N 0.822 121.385 120.570 -0.013 0.000 2.286 311 I HA -0.247 3.923 4.170 0.000 0.000 0.245 311 I C 2.500 178.597 176.117 -0.034 0.000 1.104 311 I CA 0.991 62.275 61.300 -0.027 0.000 1.397 311 I CB -0.130 37.837 38.000 -0.055 0.000 1.072 311 I HN 0.101 nan 8.210 nan 0.000 0.417 312 M N 0.003 119.590 119.600 -0.021 0.000 2.149 312 M HA -0.234 4.246 4.480 0.000 0.000 0.261 312 M C 2.275 178.571 176.300 -0.006 0.000 1.064 312 M CA 1.833 57.123 55.300 -0.017 0.000 1.102 312 M CB -0.309 32.300 32.600 0.015 0.000 1.369 312 M HN 0.240 nan 8.290 nan 0.000 0.408 313 L N -0.657 120.558 121.223 -0.014 0.000 2.056 313 L HA -0.198 4.142 4.340 0.000 0.000 0.207 313 L C 2.346 179.317 176.870 0.168 0.000 1.078 313 L CA 0.599 55.438 54.840 -0.002 0.000 0.749 313 L CB -0.403 41.544 42.059 -0.186 0.000 0.901 313 L HN 0.260 nan 8.230 nan 0.000 0.433 314 L N -0.466 120.859 121.223 0.171 0.000 2.093 314 L HA -0.159 4.181 4.340 0.000 0.000 0.208 314 L C 2.546 179.446 176.870 0.050 0.000 1.085 314 L CA 1.715 56.715 54.840 0.266 0.000 0.755 314 L CB -0.703 41.479 42.059 0.205 0.000 0.904 314 L HN 0.210 nan 8.230 nan 0.000 0.435 315 E N -1.323 118.839 120.200 -0.063 0.000 2.216 315 E HA -0.095 4.255 4.350 0.000 0.000 0.192 315 E C 2.058 178.590 176.600 -0.113 0.000 0.988 315 E CA 1.142 57.434 56.400 -0.178 0.000 0.834 315 E CB -0.110 29.491 29.700 -0.165 0.000 0.772 315 E HN 0.429 nan 8.360 nan 0.000 0.479 316 T N 1.172 115.708 114.554 -0.029 0.000 2.737 316 T HA -0.102 4.248 4.350 0.000 0.000 0.265 316 T C 1.932 176.627 174.700 -0.009 0.000 1.038 316 T CA 1.463 63.562 62.100 -0.002 0.000 1.144 316 T CB -0.141 68.747 68.868 0.033 0.000 0.866 316 T HN 0.252 nan 8.240 nan 0.000 0.434 317 A N 1.625 124.456 122.820 0.019 0.000 1.908 317 A HA -0.135 4.185 4.320 0.000 0.000 0.218 317 A C 2.247 179.833 177.584 0.003 0.000 1.181 317 A CA 1.909 53.937 52.037 -0.016 0.000 0.627 317 A CB -0.626 18.352 19.000 -0.037 0.000 0.818 317 A HN 0.440 nan 8.150 nan 0.000 0.445 318 R N -0.785 119.671 120.500 -0.073 0.000 2.200 318 R HA -0.100 4.240 4.340 0.000 0.000 0.234 318 R C 1.449 177.699 176.300 -0.082 0.000 1.127 318 R CA 1.228 57.218 56.100 -0.184 0.000 0.989 318 R CB -0.061 29.855 30.300 -0.639 0.000 0.869 318 R HN 0.361 nan 8.270 nan 0.000 0.459 319 R N -0.902 119.573 120.500 -0.043 0.000 2.362 319 R HA 0.010 4.350 4.340 0.000 0.000 0.227 319 R C -0.326 175.994 176.300 0.032 0.000 0.905 319 R CA -0.167 55.923 56.100 -0.016 0.000 1.067 319 R CB 0.081 30.367 30.300 -0.024 0.000 1.078 319 R HN 0.151 nan 8.270 nan 0.000 0.516 320 Y N 2.162 122.422 120.300 -0.067 0.000 2.442 320 Y HA 0.069 4.619 4.550 0.000 0.000 0.330 320 Y C -0.057 175.840 175.900 -0.005 0.000 1.129 320 Y CA -0.152 57.911 58.100 -0.062 0.000 1.365 320 Y CB 0.305 38.698 38.460 -0.111 0.000 1.233 320 Y HN -0.084 nan 8.280 nan 0.000 0.529 321 N N 4.005 122.370 118.700 -0.559 0.000 2.426 321 N HA 0.060 4.800 4.740 0.000 0.000 0.257 321 N C 0.213 175.346 175.510 -0.628 0.000 1.002 321 N CA -0.375 52.435 53.050 -0.400 0.000 0.942 321 N CB 0.400 38.729 38.487 -0.263 0.000 1.112 321 N HN 0.783 nan 8.380 nan 0.000 0.499 322 H N 2.362 121.252 119.070 -0.301 0.000 2.548 322 H HA 0.114 4.670 4.556 0.000 0.000 0.268 322 H C 0.989 176.283 175.328 -0.057 0.000 0.975 322 H CA 1.027 57.029 56.048 -0.077 0.000 1.195 322 H CB 0.584 30.428 29.762 0.137 0.000 1.397 322 H HN 0.625 nan 8.280 nan 0.000 0.572 323 E N -0.711 119.417 120.200 -0.120 0.000 2.051 323 E HA -0.079 4.271 4.350 0.000 0.000 0.189 323 E C 1.993 178.512 176.600 -0.135 0.000 0.979 323 E CA 1.730 58.055 56.400 -0.124 0.000 0.803 323 E CB -0.366 29.291 29.700 -0.070 0.000 0.761 323 E HN 0.613 nan 8.360 nan 0.000 0.451 324 T N -1.250 113.217 114.554 -0.144 0.000 3.081 324 T HA 0.035 4.385 4.350 0.000 0.000 0.250 324 T C 0.364 175.003 174.700 -0.101 0.000 1.100 324 T CA 0.034 62.069 62.100 -0.110 0.000 1.038 324 T CB 0.111 68.921 68.868 -0.097 0.000 0.962 324 T HN 0.023 nan 8.240 nan 0.000 0.516 325 E N -0.158 119.936 120.200 -0.177 0.000 2.389 325 E HA -0.160 4.190 4.350 0.000 0.000 0.243 325 E C -0.603 176.057 176.600 0.100 0.000 1.154 325 E CA 0.508 56.881 56.400 -0.045 0.000 0.723 325 E CB -2.695 27.073 29.700 0.113 0.000 1.261 325 E HN 0.677 nan 8.360 nan 0.000 0.390 326 C N -0.114 119.099 119.300 -0.145 0.000 2.797 326 C HA 0.663 5.123 4.460 0.000 0.000 0.306 326 C C 0.668 175.641 174.990 -0.029 0.000 1.207 326 C CA -0.913 58.143 59.018 0.064 0.000 1.507 326 C CB 1.187 28.943 27.740 0.027 0.000 2.028 326 C HN 0.300 nan 8.230 nan 0.000 0.475 327 I N 1.554 122.209 120.570 0.142 0.000 2.440 327 I HA 0.374 4.544 4.170 0.000 0.000 0.294 327 I C 0.528 176.733 176.117 0.148 0.000 0.995 327 I CA 0.592 61.967 61.300 0.125 0.000 1.306 327 I CB 1.083 39.179 38.000 0.159 0.000 1.407 327 I HN 0.649 nan 8.210 nan 0.000 0.501 328 T N 6.014 120.617 114.554 0.081 0.000 3.401 328 T HA 0.396 4.746 4.350 0.000 0.000 0.341 328 T C 0.161 174.898 174.700 0.062 0.000 1.674 328 T CA -0.303 61.831 62.100 0.057 0.000 1.600 328 T CB -0.532 68.336 68.868 -0.001 0.000 0.974 328 T HN 0.391 nan 8.240 nan 0.000 0.672 334 T N -2.641 111.628 114.554 -0.476 0.000 2.925 334 T HA 0.758 5.108 4.350 0.000 0.000 0.285 334 T C -1.007 173.251 174.700 -0.737 0.000 1.021 334 T CA -0.472 61.393 62.100 -0.392 0.000 1.042 334 T CB 1.937 70.698 68.868 -0.179 0.000 1.037 334 T HN 0.131 nan 8.240 nan 0.000 0.481 335 Y N 1.086 121.426 120.300 0.065 0.000 2.331 335 Y HA 0.485 5.035 4.550 0.000 0.000 0.326 335 Y C 0.841 176.988 175.900 0.412 0.000 1.020 335 Y CA -0.995 57.230 58.100 0.209 0.000 1.136 335 Y CB 1.856 40.527 38.460 0.351 0.000 1.157 335 Y HN 1.034 nan 8.280 nan 0.000 0.444 336 S N 1.416 117.377 115.700 0.435 0.000 2.652 336 S HA 0.306 4.777 4.470 0.000 0.000 0.267 336 S C 1.149 175.952 174.600 0.338 0.000 1.201 336 S CA -0.668 57.761 58.200 0.381 0.000 0.996 336 S CB 1.182 64.501 63.200 0.199 0.000 1.054 336 S HN 0.744 nan 8.310 nan 0.000 0.561 337 K N 0.320 120.630 120.400 -0.149 0.000 2.032 337 K HA -0.165 4.155 4.320 0.000 0.000 0.209 337 K C 1.802 178.409 176.600 0.011 0.000 1.048 337 K CA 1.913 57.902 56.287 -0.496 0.000 0.927 337 K CB -0.482 31.658 32.500 -0.600 0.000 0.712 337 K HN 0.717 nan 8.250 nan 0.000 0.441 338 D N 0.833 121.296 120.400 0.106 0.000 2.149 338 D HA -0.173 4.467 4.640 0.000 0.000 0.198 338 D C 1.347 177.875 176.300 0.380 0.000 0.990 338 D CA 1.261 55.394 54.000 0.220 0.000 0.839 338 D CB -0.026 40.880 40.800 0.177 0.000 0.948 338 D HN 0.124 nan 8.370 nan 0.000 0.460 339 D N -0.932 119.765 120.400 0.495 0.000 2.144 339 D HA -0.134 4.506 4.640 0.000 0.000 0.200 339 D C 1.913 178.658 176.300 0.743 0.000 0.978 339 D CA 0.531 54.971 54.000 0.732 0.000 0.833 339 D CB -0.330 40.898 40.800 0.714 0.000 0.961 339 D HN 0.274 nan 8.370 nan 0.000 0.470 340 F N 0.718 120.915 119.950 0.412 0.000 2.075 340 F HA -0.155 4.372 4.527 0.000 0.000 0.297 340 F C 2.517 178.376 175.800 0.099 0.000 1.113 340 F CA 1.140 59.252 58.000 0.186 0.000 1.218 340 F CB -1.029 38.154 39.000 0.306 0.000 0.984 340 F HN 0.101 nan 8.300 nan 0.000 0.472 341 H N -0.133 119.109 119.070 0.287 0.000 2.422 341 H HA -0.092 4.464 4.556 0.000 0.000 0.298 341 H C 2.240 177.626 175.328 0.096 0.000 1.098 341 H CA 1.620 57.758 56.048 0.149 0.000 1.315 341 H CB -0.063 29.763 29.762 0.106 0.000 1.382 341 H HN -0.013 nan 8.280 nan 0.000 0.523 342 R N -0.382 120.164 120.500 0.078 0.000 2.189 342 R HA 0.120 4.461 4.340 0.000 0.000 0.218 342 R C 1.924 178.157 176.300 -0.111 0.000 1.074 342 R CA 0.820 56.903 56.100 -0.028 0.000 0.991 342 R CB 0.016 30.381 30.300 0.108 0.000 0.883 342 R HN 0.366 nan 8.270 nan 0.000 0.457 343 A N -0.529 122.237 122.820 -0.089 0.000 2.259 343 A HA 0.278 4.598 4.320 0.000 0.000 0.208 343 A C 1.311 178.830 177.584 -0.109 0.000 1.201 343 A CA 0.655 52.610 52.037 -0.137 0.000 0.824 343 A CB -0.370 18.383 19.000 -0.411 0.000 0.838 343 A HN 0.397 nan 8.150 nan 0.000 0.485 344 G N -1.317 107.381 108.800 -0.171 0.000 2.176 344 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 344 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 344 G C 0.147 174.969 174.900 -0.129 0.000 0.979 344 G CA 0.209 45.190 45.100 -0.199 0.000 0.641 344 G HN 0.422 nan 8.290 nan 0.000 0.530 345 L N 0.605 121.811 121.223 -0.027 0.000 2.439 345 L HA 0.298 4.638 4.340 0.000 0.000 0.269 345 L C 1.249 178.241 176.870 0.204 0.000 1.179 345 L CA -0.383 54.523 54.840 0.110 0.000 0.828 345 L CB 0.566 42.778 42.059 0.254 0.000 1.106 345 L HN 0.233 nan 8.230 nan 0.000 0.467 346 Q N 0.650 120.562 119.800 0.187 0.000 2.330 346 Q HA 0.013 4.353 4.340 0.000 0.000 0.279 346 Q C 1.072 177.215 176.000 0.240 0.000 1.024 346 Q CA -0.303 55.616 55.803 0.193 0.000 0.900 346 Q CB 1.525 30.351 28.738 0.148 0.000 1.221 346 Q HN 0.498 nan 8.270 nan 0.000 0.396 347 V N 3.409 123.418 119.914 0.157 0.000 2.380 347 V HA -0.299 3.821 4.120 0.000 0.000 0.251 347 V C 1.703 177.845 176.094 0.080 0.000 1.063 347 V CA 2.179 64.519 62.300 0.065 0.000 1.055 347 V CB -0.493 31.319 31.823 -0.019 0.000 0.657 347 V HN 0.800 nan 8.190 nan 0.000 0.455 348 E N -0.926 119.341 120.200 0.112 0.000 2.274 348 E HA -0.181 4.169 4.350 0.000 0.000 0.194 348 E C 2.014 178.717 176.600 0.170 0.000 0.996 348 E CA 1.083 57.546 56.400 0.105 0.000 0.840 348 E CB -0.180 29.575 29.700 0.091 0.000 0.772 348 E HN 0.651 nan 8.360 nan 0.000 0.491 349 F N 1.544 121.534 119.950 0.067 0.000 2.179 349 F HA 0.087 4.614 4.527 0.000 0.000 0.292 349 F C 1.951 177.824 175.800 0.122 0.000 1.089 349 F CA 0.523 58.581 58.000 0.097 0.000 1.295 349 F CB -0.084 38.993 39.000 0.128 0.000 1.041 349 F HN -0.174 nan 8.300 nan 0.000 0.487 350 I N 0.632 121.223 120.570 0.036 0.000 2.226 350 I HA -0.347 3.823 4.170 0.000 0.000 0.245 350 I C 2.091 178.132 176.117 -0.127 0.000 1.100 350 I CA 1.279 62.517 61.300 -0.103 0.000 1.374 350 I CB -0.587 37.385 38.000 -0.047 0.000 1.057 350 I HN 0.176 nan 8.210 nan 0.000 0.413 351 N N 0.595 119.245 118.700 -0.083 0.000 2.106 351 N HA -0.108 4.632 4.740 0.000 0.000 0.188 351 N C -0.651 174.849 175.510 -0.016 0.000 1.029 351 N CA 1.487 54.502 53.050 -0.058 0.000 0.848 351 N CB -1.710 36.751 38.487 -0.044 0.000 1.007 351 N HN 0.238 nan 8.380 nan 0.000 0.423 352 P HA -0.060 nan 4.420 nan 0.000 0.216 352 P C 1.460 178.733 177.300 -0.045 0.000 1.150 352 P CA 0.695 63.778 63.100 -0.028 0.000 0.837 352 P CB 0.069 31.747 31.700 -0.037 0.000 0.786 353 I N -1.659 118.819 120.570 -0.152 0.000 2.151 353 I HA -0.229 3.941 4.170 0.000 0.000 0.243 353 I C 2.182 178.255 176.117 -0.073 0.000 1.080 353 I CA 1.474 62.675 61.300 -0.164 0.000 1.339 353 I CB -1.778 36.045 38.000 -0.295 0.000 1.039 353 I HN -0.087 nan 8.210 nan 0.000 0.409 354 F N 0.789 120.604 119.950 -0.225 0.000 2.234 354 F HA -0.100 4.427 4.527 0.000 0.000 0.296 354 F C 2.617 178.260 175.800 -0.261 0.000 1.089 354 F CA 1.320 59.166 58.000 -0.256 0.000 1.343 354 F CB -0.601 38.282 39.000 -0.196 0.000 1.040 354 F HN 0.204 nan 8.300 nan 0.000 0.498 355 E N -0.006 120.209 120.200 0.026 0.000 2.085 355 E HA -0.304 4.046 4.350 0.000 0.000 0.194 355 E C 2.255 178.828 176.600 -0.046 0.000 0.994 355 E CA 1.540 57.929 56.400 -0.018 0.000 0.801 355 E CB -0.537 29.173 29.700 0.017 0.000 0.743 355 E HN 0.352 nan 8.360 nan 0.000 0.453 356 F N 1.423 121.281 119.950 -0.153 0.000 2.134 356 F HA -0.175 4.352 4.527 0.000 0.000 0.299 356 F C 2.333 178.012 175.800 -0.202 0.000 1.097 356 F CA 1.918 59.830 58.000 -0.148 0.000 1.264 356 F CB -0.412 38.512 39.000 -0.126 0.000 1.001 356 F HN -0.005 nan 8.300 nan 0.000 0.479 357 S N 0.480 116.010 115.700 -0.284 0.000 2.355 357 S HA -0.142 4.328 4.470 0.000 0.000 0.222 357 S C 2.033 176.295 174.600 -0.562 0.000 1.031 357 S CA 1.042 58.961 58.200 -0.469 0.000 0.993 357 S CB -0.408 62.419 63.200 -0.620 0.000 0.859 357 S HN 0.352 nan 8.310 nan 0.000 0.453 358 R N 1.097 121.195 120.500 -0.670 0.000 2.096 358 R HA -0.140 4.200 4.340 0.000 0.000 0.240 358 R C 2.533 178.632 176.300 -0.335 0.000 1.139 358 R CA 1.516 57.331 56.100 -0.476 0.000 0.952 358 R CB -0.557 29.557 30.300 -0.311 0.000 0.854 358 R HN 0.443 nan 8.270 nan 0.000 0.436 359 A N 0.304 122.940 122.820 -0.308 0.000 1.930 359 A HA -0.163 4.157 4.320 0.000 0.000 0.217 359 A C 2.045 179.453 177.584 -0.294 0.000 1.175 359 A CA 1.124 53.006 52.037 -0.259 0.000 0.627 359 A CB -0.296 18.574 19.000 -0.217 0.000 0.815 359 A HN 0.185 nan 8.150 nan 0.000 0.443 360 M N -0.877 118.476 119.600 -0.412 0.000 2.159 360 M HA -0.076 4.404 4.480 0.000 0.000 0.263 360 M C 2.012 178.191 176.300 -0.201 0.000 1.063 360 M CA 1.495 56.574 55.300 -0.369 0.000 1.110 360 M CB -0.364 31.965 32.600 -0.452 0.000 1.374 360 M HN 0.313 nan 8.290 nan 0.000 0.411 361 R N -0.320 120.081 120.500 -0.166 0.000 2.120 361 R HA -0.019 4.321 4.340 0.000 0.000 0.234 361 R C 2.050 178.293 176.300 -0.095 0.000 1.123 361 R CA 1.585 57.636 56.100 -0.081 0.000 0.975 361 R CB -0.298 29.976 30.300 -0.044 0.000 0.866 361 R HN 0.372 nan 8.270 nan 0.000 0.446 362 R N -0.568 119.850 120.500 -0.136 0.000 2.148 362 R HA 0.010 4.350 4.340 0.000 0.000 0.223 362 R C 2.020 178.265 176.300 -0.090 0.000 1.088 362 R CA 0.871 56.906 56.100 -0.108 0.000 0.985 362 R CB -0.185 30.044 30.300 -0.118 0.000 0.880 362 R HN 0.247 nan 8.270 nan 0.000 0.451 363 L N -0.191 120.963 121.223 -0.115 0.000 2.217 363 L HA 0.020 4.360 4.340 0.000 0.000 0.211 363 L C 0.913 177.731 176.870 -0.087 0.000 1.107 363 L CA 0.704 55.479 54.840 -0.108 0.000 0.783 363 L CB -0.358 41.609 42.059 -0.153 0.000 0.919 363 L HN 0.412 nan 8.230 nan 0.000 0.442 364 G N 1.435 110.189 108.800 -0.077 0.000 2.359 364 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 364 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 364 G C 0.124 174.995 174.900 -0.049 0.000 1.030 364 G CA -0.146 44.933 45.100 -0.036 0.000 1.149 364 G HN 0.209 nan 8.290 nan 0.000 0.512 365 L N 0.422 121.561 121.223 -0.140 0.000 2.461 365 L HA 0.296 4.636 4.340 0.000 0.000 0.272 365 L C 1.057 177.917 176.870 -0.017 0.000 1.197 365 L CA -0.005 54.700 54.840 -0.226 0.000 0.836 365 L CB 0.302 41.881 42.059 -0.799 0.000 1.105 365 L HN 0.624 nan 8.230 nan 0.000 0.477 366 D N 0.127 120.545 120.400 0.030 0.000 2.539 366 D HA 0.110 4.750 4.640 0.000 0.000 0.276 366 D C 0.320 176.702 176.300 0.137 0.000 1.206 366 D CA -0.577 53.489 54.000 0.109 0.000 1.081 366 D CB 0.561 41.434 40.800 0.123 0.000 1.142 366 D HN 0.315 nan 8.370 nan 0.000 0.595 367 D N -0.592 119.872 120.400 0.107 0.000 2.117 367 D HA -0.076 4.564 4.640 0.000 0.000 0.198 367 D C 1.955 178.271 176.300 0.027 0.000 0.982 367 D CA 2.029 56.081 54.000 0.087 0.000 0.828 367 D CB -0.624 40.206 40.800 0.049 0.000 0.967 367 D HN 0.516 nan 8.370 nan 0.000 0.464 368 A N 0.949 123.722 122.820 -0.079 0.000 1.902 368 A HA -0.211 4.109 4.320 0.000 0.000 0.217 368 A C 2.090 179.524 177.584 -0.250 0.000 1.181 368 A CA 1.559 53.439 52.037 -0.261 0.000 0.623 368 A CB -0.514 18.076 19.000 -0.683 0.000 0.818 368 A HN 0.198 nan 8.150 nan 0.000 0.443 369 E N -1.734 118.345 120.200 -0.202 0.000 2.072 369 E HA -0.141 4.209 4.350 0.000 0.000 0.190 369 E C 1.796 178.350 176.600 -0.076 0.000 0.982 369 E CA 1.117 57.440 56.400 -0.129 0.000 0.803 369 E CB -0.252 29.398 29.700 -0.082 0.000 0.755 369 E HN 0.799 nan 8.360 nan 0.000 0.453 370 Y N 0.520 120.793 120.300 -0.045 0.000 2.163 370 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 370 Y C 2.417 178.290 175.900 -0.046 0.000 1.136 370 Y CA 1.000 59.073 58.100 -0.044 0.000 1.147 370 Y CB -0.058 38.366 38.460 -0.060 0.000 0.987 370 Y HN 0.070 nan 8.280 nan 0.000 0.509 371 A N -0.107 122.791 122.820 0.130 0.000 1.902 371 A HA -0.166 4.154 4.320 0.000 0.000 0.217 371 A C 2.155 179.806 177.584 0.112 0.000 1.181 371 A CA 1.454 53.549 52.037 0.097 0.000 0.623 371 A CB -1.042 18.019 19.000 0.102 0.000 0.818 371 A HN 0.486 nan 8.150 nan 0.000 0.443 372 L N -0.763 120.508 121.223 0.080 0.000 2.083 372 L HA -0.163 4.177 4.340 0.000 0.000 0.209 372 L C 2.557 179.483 176.870 0.094 0.000 1.083 372 L CA 0.967 55.871 54.840 0.107 0.000 0.752 372 L CB -0.405 41.712 42.059 0.096 0.000 0.899 372 L HN 0.387 nan 8.230 nan 0.000 0.433 373 L N -0.538 120.731 121.223 0.076 0.000 2.141 373 L HA -0.214 4.126 4.340 0.000 0.000 0.209 373 L C 2.405 179.309 176.870 0.057 0.000 1.094 373 L CA 1.255 56.135 54.840 0.068 0.000 0.763 373 L CB -0.139 41.950 42.059 0.049 0.000 0.908 373 L HN 0.258 nan 8.230 nan 0.000 0.437 374 I N -0.652 119.951 120.570 0.056 0.000 2.233 374 I HA -0.233 3.937 4.170 0.000 0.000 0.243 374 I C 2.767 178.873 176.117 -0.018 0.000 1.093 374 I CA 1.045 62.360 61.300 0.026 0.000 1.380 374 I CB -0.466 37.534 38.000 0.000 0.000 1.067 374 I HN 0.161 nan 8.210 nan 0.000 0.413 375 A N 1.281 124.073 122.820 -0.047 0.000 1.883 375 A HA -0.206 4.114 4.320 0.000 0.000 0.217 375 A C 2.340 179.803 177.584 -0.202 0.000 1.186 375 A CA 1.671 53.538 52.037 -0.284 0.000 0.624 375 A CB -0.964 17.679 19.000 -0.595 0.000 0.822 375 A HN 0.383 nan 8.150 nan 0.000 0.444 376 I N 0.099 120.653 120.570 -0.027 0.000 2.208 376 I HA -0.296 3.875 4.170 0.000 0.000 0.245 376 I C 2.546 178.708 176.117 0.076 0.000 1.097 376 I CA 1.659 63.025 61.300 0.110 0.000 1.363 376 I CB -0.467 37.618 38.000 0.143 0.000 1.051 376 I HN 0.515 nan 8.210 nan 0.000 0.413 377 N N 1.597 120.308 118.700 0.018 0.000 2.188 377 N HA -0.141 4.599 4.740 0.000 0.000 0.184 377 N C 1.959 177.453 175.510 -0.027 0.000 1.018 377 N CA 1.252 54.310 53.050 0.012 0.000 0.858 377 N CB 0.016 38.509 38.487 0.011 0.000 0.989 377 N HN 0.307 nan 8.380 nan 0.000 0.426 378 I N 0.062 120.550 120.570 -0.137 0.000 2.179 378 I HA -0.230 3.940 4.170 0.000 0.000 0.242 378 I C 0.680 176.676 176.117 -0.203 0.000 1.088 378 I CA 1.071 62.217 61.300 -0.258 0.000 1.357 378 I CB -0.265 37.405 38.000 -0.551 0.000 1.051 378 I HN 0.002 nan 8.210 nan 0.000 0.409 379 F N 1.127 121.122 119.950 0.075 0.000 2.913 379 F HA 0.136 4.663 4.527 0.000 0.000 0.306 379 F C 0.713 176.561 175.800 0.080 0.000 1.205 379 F CA -0.446 57.610 58.000 0.093 0.000 1.359 379 F CB -0.278 38.786 39.000 0.107 0.000 1.260 379 F HN -0.137 nan 8.300 nan 0.000 0.545 380 S N 0.702 116.513 115.700 0.184 0.000 2.430 380 S HA 0.387 4.857 4.470 0.000 0.000 0.289 380 S C 1.040 175.714 174.600 0.122 0.000 1.143 380 S CA -0.456 57.823 58.200 0.133 0.000 1.067 380 S CB 1.569 64.820 63.200 0.086 0.000 0.964 380 S HN 0.514 nan 8.310 nan 0.000 0.485 381 A N 2.535 125.422 122.820 0.112 0.000 2.072 381 A HA -0.025 4.295 4.320 0.000 0.000 0.216 381 A C 1.563 179.188 177.584 0.069 0.000 1.156 381 A CA 0.725 52.819 52.037 0.095 0.000 0.701 381 A CB -0.153 18.895 19.000 0.081 0.000 0.816 381 A HN 0.818 nan 8.150 nan 0.000 0.458 382 D N -0.293 120.144 120.400 0.062 0.000 2.413 382 D HA -0.004 4.636 4.640 0.000 0.000 0.237 382 D C 0.008 176.336 176.300 0.046 0.000 1.171 382 D CA -0.234 53.794 54.000 0.048 0.000 0.839 382 D CB -0.121 40.704 40.800 0.042 0.000 0.950 382 D HN 0.041 nan 8.370 nan 0.000 0.499 383 R N 1.244 121.776 120.500 0.053 0.000 2.615 383 R HA 0.354 4.694 4.340 0.000 0.000 0.270 383 R C -2.216 174.111 176.300 0.044 0.000 1.081 383 R CA -1.909 54.221 56.100 0.051 0.000 1.154 383 R CB -0.556 29.780 30.300 0.060 0.000 1.063 383 R HN 0.108 nan 8.270 nan 0.000 0.519 384 P HA 0.042 nan 4.420 nan 0.000 0.267 384 P C -0.215 177.106 177.300 0.036 0.000 1.200 384 P CA 0.108 63.230 63.100 0.036 0.000 0.772 384 P CB 0.378 32.101 31.700 0.039 0.000 0.855 385 N N -1.667 117.050 118.700 0.029 0.000 2.800 385 N HA -0.125 4.615 4.740 0.000 0.000 0.250 385 N C -0.716 174.808 175.510 0.023 0.000 1.078 385 N CA 0.555 53.620 53.050 0.025 0.000 0.804 385 N CB -1.744 36.758 38.487 0.025 0.000 1.135 385 N HN 0.159 nan 8.380 nan 0.000 0.565 386 V N 1.945 121.875 119.914 0.028 0.000 2.455 386 V HA 0.065 4.185 4.120 0.000 0.000 0.273 386 V C 1.537 177.643 176.094 0.020 0.000 1.045 386 V CA -0.023 62.294 62.300 0.027 0.000 0.976 386 V CB 1.799 33.645 31.823 0.039 0.000 0.993 386 V HN 0.090 nan 8.190 nan 0.000 0.475 387 Q N 2.812 122.619 119.800 0.012 0.000 2.083 387 Q HA -0.006 4.335 4.340 0.000 0.000 0.198 387 Q C 0.556 176.560 176.000 0.008 0.000 0.969 387 Q CA 1.229 57.036 55.803 0.007 0.000 0.838 387 Q CB 0.191 28.930 28.738 0.000 0.000 0.900 387 Q HN 0.779 nan 8.270 nan 0.000 0.436 388 E N 1.348 121.553 120.200 0.008 0.000 2.969 388 E HA 0.139 4.489 4.350 0.000 0.000 0.213 388 E C -1.864 174.746 176.600 0.018 0.000 1.107 388 E CA -1.418 54.987 56.400 0.008 0.000 1.007 388 E CB 0.943 30.642 29.700 -0.002 0.000 1.326 388 E HN 0.114 nan 8.360 nan 0.000 0.432 389 P HA -0.164 nan 4.420 nan 0.000 0.216 389 P C 1.596 178.913 177.300 0.029 0.000 1.153 389 P CA 1.031 64.151 63.100 0.034 0.000 0.848 389 P CB 0.236 31.956 31.700 0.032 0.000 0.787 390 G N 0.944 109.755 108.800 0.018 0.000 2.574 390 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 390 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 390 G C 1.832 176.734 174.900 0.003 0.000 1.173 390 G CA 0.973 46.080 45.100 0.011 0.000 0.772 390 G HN 0.254 nan 8.290 nan 0.000 0.585 391 R N -0.446 120.052 120.500 -0.003 0.000 2.075 391 R HA 0.016 4.356 4.340 0.000 0.000 0.232 391 R C 2.739 179.023 176.300 -0.028 0.000 1.126 391 R CA 1.092 57.179 56.100 -0.021 0.000 0.963 391 R CB -0.461 29.825 30.300 -0.023 0.000 0.858 391 R HN 0.334 nan 8.270 nan 0.000 0.435 392 V N 1.110 121.033 119.914 0.014 0.000 2.343 392 V HA -0.242 3.878 4.120 0.000 0.000 0.247 392 V C 2.270 178.393 176.094 0.048 0.000 1.051 392 V CA 1.964 64.301 62.300 0.062 0.000 1.036 392 V CB -0.485 31.421 31.823 0.140 0.000 0.654 392 V HN 0.395 nan 8.190 nan 0.000 0.451 393 E N 0.300 120.529 120.200 0.048 0.000 2.153 393 E HA -0.211 4.139 4.350 0.000 0.000 0.194 393 E C 2.138 178.751 176.600 0.022 0.000 0.988 393 E CA 1.264 57.696 56.400 0.053 0.000 0.811 393 E CB -0.154 29.573 29.700 0.045 0.000 0.746 393 E HN 0.592 nan 8.360 nan 0.000 0.466 394 A N 0.614 123.423 122.820 -0.018 0.000 1.970 394 A HA -0.039 4.281 4.320 0.000 0.000 0.216 394 A C 2.100 179.631 177.584 -0.088 0.000 1.170 394 A CA 0.583 52.595 52.037 -0.041 0.000 0.645 394 A CB -0.376 18.597 19.000 -0.046 0.000 0.816 394 A HN 0.276 nan 8.150 nan 0.000 0.447 395 L N -0.825 120.292 121.223 -0.178 0.000 2.141 395 L HA -0.196 4.144 4.340 0.000 0.000 0.209 395 L C 2.779 179.551 176.870 -0.163 0.000 1.094 395 L CA 1.550 56.175 54.840 -0.360 0.000 0.763 395 L CB -0.436 41.060 42.059 -0.939 0.000 0.908 395 L HN 0.536 nan 8.230 nan 0.000 0.437 396 Q N -0.058 119.747 119.800 0.008 0.000 2.224 396 Q HA -0.251 4.089 4.340 0.000 0.000 0.203 396 Q C 2.202 178.336 176.000 0.224 0.000 0.970 396 Q CA 1.265 57.217 55.803 0.248 0.000 0.865 396 Q CB 0.084 28.967 28.738 0.242 0.000 0.922 396 Q HN 0.513 nan 8.270 nan 0.000 0.445 397 Q N 0.106 119.964 119.800 0.097 0.000 2.002 397 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 397 Q C -0.868 175.152 176.000 0.034 0.000 0.988 397 Q CA 1.817 57.659 55.803 0.066 0.000 0.843 397 Q CB -0.577 28.174 28.738 0.021 0.000 0.908 397 Q HN 0.339 nan 8.270 nan 0.000 0.420 398 P HA -0.195 nan 4.420 nan 0.000 0.216 398 P C 0.620 177.814 177.300 -0.177 0.000 1.150 398 P CA 1.548 64.540 63.100 -0.180 0.000 0.843 398 P CB -0.315 31.177 31.700 -0.347 0.000 0.787 399 Y N -0.715 119.632 120.300 0.078 0.000 2.263 399 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 399 Y C 2.577 178.552 175.900 0.126 0.000 1.130 399 Y CA 0.554 58.721 58.100 0.112 0.000 1.179 399 Y CB -1.327 37.233 38.460 0.166 0.000 0.998 399 Y HN -0.262 nan 8.280 nan 0.000 0.532 400 V N 0.317 120.399 119.914 0.281 0.000 2.261 400 V HA -0.309 3.811 4.120 0.000 0.000 0.246 400 V C 2.023 178.208 176.094 0.151 0.000 1.047 400 V CA 2.172 64.632 62.300 0.265 0.000 1.015 400 V CB -0.682 31.294 31.823 0.254 0.000 0.642 400 V HN 0.389 nan 8.190 nan 0.000 0.446 401 E N 0.147 120.388 120.200 0.068 0.000 2.147 401 E HA -0.271 4.079 4.350 0.000 0.000 0.199 401 E C 2.240 178.828 176.600 -0.019 0.000 1.005 401 E CA 1.500 57.893 56.400 -0.011 0.000 0.810 401 E CB -0.333 29.354 29.700 -0.022 0.000 0.736 401 E HN 0.629 nan 8.360 nan 0.000 0.460 402 A N 0.636 123.472 122.820 0.027 0.000 1.929 402 A HA -0.109 4.211 4.320 0.000 0.000 0.216 402 A C 2.083 179.724 177.584 0.096 0.000 1.176 402 A CA 0.737 52.804 52.037 0.049 0.000 0.628 402 A CB -0.333 18.699 19.000 0.053 0.000 0.816 402 A HN 0.209 nan 8.150 nan 0.000 0.444 403 L N -0.668 120.629 121.223 0.123 0.000 2.093 403 L HA -0.061 4.279 4.340 0.000 0.000 0.208 403 L C 2.181 179.057 176.870 0.011 0.000 1.085 403 L CA 1.668 56.611 54.840 0.172 0.000 0.755 403 L CB -0.633 41.612 42.059 0.310 0.000 0.904 403 L HN 0.359 nan 8.230 nan 0.000 0.435 404 L N -0.898 120.144 121.223 -0.301 0.000 1.976 404 L HA -0.182 4.158 4.340 0.000 0.000 0.209 404 L C 2.503 179.208 176.870 -0.275 0.000 1.071 404 L CA 2.278 56.710 54.840 -0.680 0.000 0.746 404 L CB -1.215 40.419 42.059 -0.709 0.000 0.890 404 L HN 0.315 nan 8.230 nan 0.000 0.432 405 S N -1.260 114.361 115.700 -0.133 0.000 2.365 405 S HA -0.287 4.183 4.470 0.000 0.000 0.225 405 S C 1.916 176.505 174.600 -0.019 0.000 1.039 405 S CA 1.772 59.934 58.200 -0.063 0.000 1.033 405 S CB -0.898 62.289 63.200 -0.021 0.000 0.887 405 S HN 0.654 nan 8.310 nan 0.000 0.447 406 Y N 2.796 123.062 120.300 -0.057 0.000 2.274 406 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 406 Y C 2.726 178.615 175.900 -0.018 0.000 1.145 406 Y CA 1.707 59.795 58.100 -0.019 0.000 1.203 406 Y CB -0.610 37.859 38.460 0.014 0.000 0.984 406 Y HN 0.441 nan 8.280 nan 0.000 0.533 407 T N -1.980 112.597 114.554 0.037 0.000 2.937 407 T HA -0.102 4.248 4.350 0.000 0.000 0.260 407 T C 1.981 176.631 174.700 -0.083 0.000 1.051 407 T CA 0.930 63.032 62.100 0.004 0.000 1.141 407 T CB -0.500 68.442 68.868 0.122 0.000 0.879 407 T HN 0.387 nan 8.240 nan 0.000 0.459 408 R N 0.847 121.289 120.500 -0.097 0.000 2.105 408 R HA 0.027 4.367 4.340 0.000 0.000 0.239 408 R C 2.171 178.407 176.300 -0.106 0.000 1.135 408 R CA 1.468 57.514 56.100 -0.091 0.000 0.967 408 R CB -0.462 29.781 30.300 -0.095 0.000 0.861 408 R HN 0.498 nan 8.270 nan 0.000 0.442 409 I N 0.387 120.865 120.570 -0.154 0.000 2.385 409 I HA -0.145 4.025 4.170 0.000 0.000 0.244 409 I C 2.548 178.532 176.117 -0.222 0.000 1.089 409 I CA 0.693 61.890 61.300 -0.171 0.000 1.410 409 I CB -0.302 37.596 38.000 -0.170 0.000 1.117 409 I HN 0.195 nan 8.210 nan 0.000 0.429 410 K N 1.527 121.699 120.400 -0.380 0.000 2.001 410 K HA -0.156 4.164 4.320 0.000 0.000 0.214 410 K C 0.877 177.376 176.600 -0.170 0.000 1.050 410 K CA 1.546 57.623 56.287 -0.349 0.000 0.934 410 K CB 0.067 32.245 32.500 -0.537 0.000 0.718 410 K HN 0.124 nan 8.250 nan 0.000 0.443 411 R N 0.827 121.249 120.500 -0.130 0.000 2.724 411 R HA 0.190 4.530 4.340 0.000 0.000 0.284 411 R C -2.166 174.105 176.300 -0.049 0.000 1.481 411 R CA -1.430 54.632 56.100 -0.063 0.000 1.652 411 R CB 1.420 31.702 30.300 -0.030 0.000 1.175 411 R HN 0.273 nan 8.270 nan 0.000 0.613 412 P HA -0.140 nan 4.420 nan 0.000 0.223 412 P C 0.527 177.813 177.300 -0.024 0.000 1.144 412 P CA 1.146 64.221 63.100 -0.041 0.000 0.783 412 P CB 0.422 32.096 31.700 -0.043 0.000 0.771 413 Q N -0.821 118.968 119.800 -0.019 0.000 2.319 413 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 413 Q C -0.099 175.899 176.000 -0.003 0.000 0.896 413 Q CA 0.314 56.110 55.803 -0.011 0.000 0.942 413 Q CB 0.181 28.912 28.738 -0.011 0.000 1.083 413 Q HN 0.198 nan 8.270 nan 0.000 0.510 414 D N 0.799 121.200 120.400 0.001 0.000 2.432 414 D HA 0.127 4.767 4.640 0.000 0.000 0.265 414 D C 0.526 176.842 176.300 0.026 0.000 1.160 414 D CA -0.119 53.888 54.000 0.011 0.000 0.911 414 D CB 0.791 41.597 40.800 0.009 0.000 1.052 414 D HN -0.106 nan 8.370 nan 0.000 0.508 415 Q N 1.551 121.367 119.800 0.027 0.000 2.224 415 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 415 Q C 1.441 177.484 176.000 0.071 0.000 0.970 415 Q CA 0.864 56.694 55.803 0.044 0.000 0.865 415 Q CB 0.357 29.115 28.738 0.033 0.000 0.922 415 Q HN 0.583 nan 8.270 nan 0.000 0.445 416 L N -0.287 120.966 121.223 0.049 0.000 2.554 416 L HA 0.001 4.341 4.340 0.000 0.000 0.226 416 L C 2.282 179.177 176.870 0.041 0.000 1.137 416 L CA 0.111 54.976 54.840 0.042 0.000 0.863 416 L CB -0.292 41.776 42.059 0.016 0.000 0.985 416 L HN 0.139 nan 8.230 nan 0.000 0.451 417 R N 0.632 121.166 120.500 0.058 0.000 2.097 417 R HA -0.241 4.099 4.340 0.000 0.000 0.236 417 R C 2.355 178.710 176.300 0.090 0.000 1.135 417 R CA 2.197 58.331 56.100 0.057 0.000 0.934 417 R CB -0.444 29.897 30.300 0.068 0.000 0.846 417 R HN 0.253 nan 8.270 nan 0.000 0.431 418 F N 2.346 122.298 119.950 0.003 0.000 2.069 418 F HA -0.118 4.409 4.527 0.000 0.000 0.298 418 F C -1.058 174.748 175.800 0.010 0.000 1.113 418 F CA 1.386 59.395 58.000 0.014 0.000 1.214 418 F CB -1.197 37.818 39.000 0.025 0.000 0.978 418 F HN 0.079 nan 8.300 nan 0.000 0.474 419 P HA -0.172 nan 4.420 nan 0.000 0.217 419 P C 1.419 178.608 177.300 -0.185 0.000 1.150 419 P CA 1.738 64.680 63.100 -0.263 0.000 0.832 419 P CB -0.324 31.330 31.700 -0.076 0.000 0.787 420 R N -0.755 119.680 120.500 -0.108 0.000 2.127 420 R HA -0.029 4.311 4.340 0.000 0.000 0.238 420 R C 2.517 178.748 176.300 -0.115 0.000 1.134 420 R CA 1.520 57.565 56.100 -0.091 0.000 0.975 420 R CB -0.604 29.657 30.300 -0.065 0.000 0.865 420 R HN 0.285 nan 8.270 nan 0.000 0.447 421 M N 0.153 119.665 119.600 -0.147 0.000 2.156 421 M HA -0.102 4.378 4.480 0.000 0.000 0.264 421 M C 2.168 178.377 176.300 -0.151 0.000 1.067 421 M CA 1.419 56.635 55.300 -0.141 0.000 1.131 421 M CB -0.211 32.320 32.600 -0.115 0.000 1.368 421 M HN 0.101 nan 8.290 nan 0.000 0.416 422 L N -0.477 120.588 121.223 -0.263 0.000 2.127 422 L HA -0.199 4.141 4.340 0.000 0.000 0.211 422 L C 2.500 179.304 176.870 -0.110 0.000 1.089 422 L CA 1.146 55.855 54.840 -0.219 0.000 0.757 422 L CB -0.465 41.389 42.059 -0.341 0.000 0.899 422 L HN 0.356 nan 8.230 nan 0.000 0.434 423 M N -0.809 118.731 119.600 -0.100 0.000 2.492 423 M HA -0.083 4.397 4.480 0.000 0.000 0.262 423 M C 1.978 178.280 176.300 0.004 0.000 1.090 423 M CA 1.164 56.437 55.300 -0.045 0.000 1.110 423 M CB 0.039 32.611 32.600 -0.047 0.000 1.407 423 M HN -0.041 nan 8.290 nan 0.000 0.470 424 K N 0.095 120.503 120.400 0.014 0.000 2.288 424 K HA 0.015 4.335 4.320 0.000 0.000 0.201 424 K C 1.725 178.410 176.600 0.141 0.000 1.048 424 K CA 1.034 57.395 56.287 0.124 0.000 0.956 424 K CB -0.432 32.125 32.500 0.094 0.000 0.746 424 K HN 0.408 nan 8.250 nan 0.000 0.461 425 L N 0.594 121.853 121.223 0.059 0.000 2.131 425 L HA -0.160 4.180 4.340 0.000 0.000 0.210 425 L C 2.353 179.237 176.870 0.023 0.000 1.092 425 L CA 0.693 55.557 54.840 0.040 0.000 0.759 425 L CB -0.709 41.362 42.059 0.020 0.000 0.903 425 L HN -0.148 nan 8.230 nan 0.000 0.435 426 V N -0.950 118.976 119.914 0.019 0.000 2.270 426 V HA -0.263 3.857 4.120 0.000 0.000 0.245 426 V C 2.578 178.679 176.094 0.010 0.000 1.043 426 V CA 2.035 64.341 62.300 0.011 0.000 1.014 426 V CB -0.584 31.243 31.823 0.008 0.000 0.645 426 V HN 0.364 nan 8.190 nan 0.000 0.447 427 S N 0.180 115.901 115.700 0.035 0.000 2.380 427 S HA -0.222 4.248 4.470 0.000 0.000 0.229 427 S C 1.902 176.453 174.600 -0.082 0.000 1.043 427 S CA 1.781 59.996 58.200 0.026 0.000 1.038 427 S CB -0.498 62.795 63.200 0.155 0.000 0.872 427 S HN 0.456 nan 8.310 nan 0.000 0.456 428 L N 0.747 121.912 121.223 -0.096 0.000 2.131 428 L HA -0.102 4.238 4.340 0.000 0.000 0.210 428 L C 2.711 179.516 176.870 -0.108 0.000 1.092 428 L CA 0.837 55.562 54.840 -0.191 0.000 0.759 428 L CB -0.334 41.656 42.059 -0.116 0.000 0.903 428 L HN 0.162 nan 8.230 nan 0.000 0.435 429 R N -0.367 120.104 120.500 -0.049 0.000 2.082 429 R HA -0.124 4.216 4.340 0.000 0.000 0.234 429 R C 2.256 178.539 176.300 -0.027 0.000 1.136 429 R CA 1.944 58.029 56.100 -0.024 0.000 0.935 429 R CB -1.462 28.834 30.300 -0.006 0.000 0.842 429 R HN 0.267 nan 8.270 nan 0.000 0.430 430 T N 2.380 116.916 114.554 -0.029 0.000 2.665 430 T HA -0.113 4.237 4.350 0.000 0.000 0.268 430 T C 2.038 176.724 174.700 -0.022 0.000 1.035 430 T CA 1.369 63.458 62.100 -0.020 0.000 1.151 430 T CB -0.246 68.613 68.868 -0.015 0.000 0.862 430 T HN 0.128 nan 8.240 nan 0.000 0.438 431 L N 0.667 121.849 121.223 -0.069 0.000 2.141 431 L HA -0.053 4.287 4.340 0.000 0.000 0.209 431 L C 2.816 179.688 176.870 0.004 0.000 1.094 431 L CA 0.799 55.600 54.840 -0.065 0.000 0.763 431 L CB -0.563 41.356 42.059 -0.234 0.000 0.908 431 L HN 0.249 nan 8.230 nan 0.000 0.437 432 S N -0.533 115.149 115.700 -0.029 0.000 2.359 432 S HA -0.224 4.246 4.470 0.000 0.000 0.224 432 S C 2.252 176.879 174.600 0.045 0.000 1.035 432 S CA 1.983 60.187 58.200 0.006 0.000 1.018 432 S CB -0.119 63.080 63.200 -0.002 0.000 0.876 432 S HN 0.439 nan 8.310 nan 0.000 0.448 433 S N 0.522 116.239 115.700 0.028 0.000 2.368 433 S HA -0.063 4.407 4.470 0.000 0.000 0.225 433 S C 1.884 176.506 174.600 0.036 0.000 1.030 433 S CA 1.339 59.552 58.200 0.021 0.000 0.999 433 S CB -0.481 62.723 63.200 0.007 0.000 0.844 433 S HN 0.428 nan 8.310 nan 0.000 0.459 434 V N 1.680 121.642 119.914 0.080 0.000 2.407 434 V HA -0.204 3.916 4.120 0.000 0.000 0.248 434 V C 2.293 178.483 176.094 0.160 0.000 1.055 434 V CA 1.798 64.182 62.300 0.140 0.000 1.049 434 V CB -0.777 31.160 31.823 0.189 0.000 0.662 434 V HN 0.640 nan 8.190 nan 0.000 0.455 435 H N 0.074 119.172 119.070 0.047 0.000 2.353 435 H HA -0.139 4.417 4.556 0.000 0.000 0.300 435 H C 2.460 177.623 175.328 -0.275 0.000 1.090 435 H CA 1.824 57.736 56.048 -0.226 0.000 1.327 435 H CB 0.195 29.815 29.762 -0.238 0.000 1.383 435 H HN 0.435 nan 8.280 nan 0.000 0.508 436 S N 0.512 116.110 115.700 -0.171 0.000 2.370 436 S HA -0.150 4.320 4.470 0.000 0.000 0.226 436 S C 1.946 176.470 174.600 -0.128 0.000 1.033 436 S CA 1.568 59.674 58.200 -0.157 0.000 1.011 436 S CB -0.134 63.038 63.200 -0.047 0.000 0.852 436 S HN 0.543 nan 8.310 nan 0.000 0.457 437 E N 0.729 120.876 120.200 -0.089 0.000 2.110 437 E HA -0.193 4.157 4.350 0.000 0.000 0.193 437 E C 2.193 178.777 176.600 -0.027 0.000 0.988 437 E CA 1.037 57.426 56.400 -0.018 0.000 0.804 437 E CB -0.138 29.561 29.700 -0.002 0.000 0.745 437 E HN 0.333 nan 8.360 nan 0.000 0.458 438 Q N 0.778 120.460 119.800 -0.195 0.000 2.084 438 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 438 Q C 2.196 178.012 176.000 -0.308 0.000 0.978 438 Q CA 1.666 57.282 55.803 -0.312 0.000 0.844 438 Q CB -0.225 28.093 28.738 -0.700 0.000 0.898 438 Q HN 0.321 nan 8.270 nan 0.000 0.426 439 V N -0.804 118.878 119.914 -0.387 0.000 2.809 439 V HA -0.054 4.066 4.120 0.000 0.000 0.256 439 V C 1.860 177.925 176.094 -0.049 0.000 1.080 439 V CA 1.562 63.729 62.300 -0.221 0.000 1.102 439 V CB -0.706 30.986 31.823 -0.217 0.000 0.705 439 V HN 0.422 nan 8.190 nan 0.000 0.475 440 F N 1.376 121.235 119.950 -0.151 0.000 2.456 440 F HA 0.315 4.842 4.527 0.000 0.000 0.298 440 F C 2.169 177.917 175.800 -0.087 0.000 1.104 440 F CA 0.952 58.898 58.000 -0.091 0.000 1.435 440 F CB -0.327 38.629 39.000 -0.073 0.000 1.078 440 F HN 0.259 nan 8.300 nan 0.000 0.546 441 A N 0.889 123.659 122.820 -0.084 0.000 1.855 441 A HA -0.058 4.262 4.320 0.000 0.000 0.213 441 A C 2.059 179.514 177.584 -0.216 0.000 1.195 441 A CA 1.590 53.542 52.037 -0.142 0.000 0.610 441 A CB -1.217 17.746 19.000 -0.062 0.000 0.837 441 A HN 0.453 nan 8.150 nan 0.000 0.444 442 L N -1.558 119.542 121.223 -0.206 0.000 2.191 442 L HA 0.026 4.366 4.340 0.000 0.000 0.212 442 L C 1.759 178.494 176.870 -0.225 0.000 1.103 442 L CA 0.945 55.638 54.840 -0.245 0.000 0.769 442 L CB -0.584 41.287 42.059 -0.314 0.000 0.908 442 L HN 0.225 nan 8.230 nan 0.000 0.438 449 L N 4.583 125.910 121.223 0.174 0.000 2.397 449 L HA 0.378 4.718 4.340 0.000 0.000 0.271 449 L C -1.647 175.297 176.870 0.123 0.000 1.148 449 L CA -1.624 53.337 54.840 0.201 0.000 0.825 449 L CB 0.375 42.563 42.059 0.214 0.000 1.117 449 L HN 0.459 nan 8.230 nan 0.000 0.456 450 P HA 0.125 nan 4.420 nan 0.000 0.269 450 P C -2.277 175.035 177.300 0.021 0.000 1.209 450 P CA -1.394 61.734 63.100 0.047 0.000 0.776 450 P CB 0.155 31.869 31.700 0.022 0.000 0.876 451 P HA -0.156 nan 4.420 nan 0.000 0.217 451 P C 1.419 178.694 177.300 -0.042 0.000 1.148 451 P CA 1.313 64.408 63.100 -0.008 0.000 0.828 451 P CB -0.228 31.468 31.700 -0.007 0.000 0.783 452 L N -2.000 119.189 121.223 -0.057 0.000 2.141 452 L HA -0.125 4.215 4.340 0.000 0.000 0.209 452 L C 2.436 179.195 176.870 -0.184 0.000 1.094 452 L CA 1.494 56.274 54.840 -0.101 0.000 0.763 452 L CB -1.133 40.873 42.059 -0.088 0.000 0.908 452 L HN -0.072 nan 8.230 nan 0.000 0.437 453 L N -1.760 119.356 121.223 -0.178 0.000 2.354 453 L HA 0.030 4.370 4.340 0.000 0.000 0.212 453 L C 2.598 179.361 176.870 -0.178 0.000 1.091 453 L CA 0.692 55.337 54.840 -0.325 0.000 0.828 453 L CB -0.410 41.578 42.059 -0.119 0.000 0.973 453 L HN 0.265 nan 8.230 nan 0.000 0.461 454 S N -0.135 115.546 115.700 -0.031 0.000 2.423 454 S HA -0.188 4.282 4.470 0.000 0.000 0.231 454 S C 1.873 176.472 174.600 -0.003 0.000 1.014 454 S CA 1.051 59.274 58.200 0.039 0.000 0.965 454 S CB -0.116 63.111 63.200 0.046 0.000 0.785 454 S HN 0.356 nan 8.310 nan 0.000 0.495 455 E N 0.479 120.636 120.200 -0.071 0.000 2.208 455 E HA -0.021 4.329 4.350 0.000 0.000 0.193 455 E C 1.676 178.220 176.600 -0.093 0.000 0.988 455 E CA 0.993 57.352 56.400 -0.068 0.000 0.828 455 E CB -0.054 29.598 29.700 -0.080 0.000 0.763 455 E HN 0.716 nan 8.360 nan 0.000 0.478 456 I N -1.554 118.884 120.570 -0.220 0.000 2.867 456 I HA -0.073 4.097 4.170 0.000 0.000 0.265 456 I C 1.639 177.725 176.117 -0.052 0.000 1.162 456 I CA 0.228 61.347 61.300 -0.302 0.000 1.471 456 I CB 0.025 37.548 38.000 -0.793 0.000 1.123 456 I HN 0.083 nan 8.210 nan 0.000 0.440 457 W N 0.632 121.970 121.300 0.064 0.000 2.873 457 W HA 0.255 4.915 4.660 0.000 0.000 0.282 457 W C 0.758 177.311 176.519 0.056 0.000 1.118 457 W CA -0.403 56.991 57.345 0.081 0.000 1.480 457 W CB -0.257 29.279 29.460 0.128 0.000 0.954 457 W HN -0.075 nan 8.180 nan 0.000 0.591 458 D N 0.000 120.546 120.400 0.244 0.000 6.856 458 D HA 0.000 4.640 4.640 0.000 0.000 0.175 458 D CA 0.000 54.096 54.000 0.160 0.000 0.868 458 D CB 0.000 40.872 40.800 0.120 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683