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_C DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSFXXXXKV TPWPLXXXXQ 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 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 0.000 176.871 176.870 0.002 0.000 1.165 220 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 220 L CB 0.000 42.062 42.059 0.005 0.000 0.961 221 T N -0.433 114.122 114.554 0.002 0.000 2.766 221 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 221 T C 1.366 176.072 174.700 0.011 0.000 1.024 221 T CA 0.252 62.353 62.100 0.001 0.000 1.018 221 T CB 1.599 70.463 68.868 -0.006 0.000 1.002 221 T HN 0.606 nan 8.240 nan 0.000 0.532 222 A N 0.757 123.581 122.820 0.008 0.000 1.969 222 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 222 A C 2.598 180.192 177.584 0.017 0.000 1.169 222 A CA 1.482 53.527 52.037 0.013 0.000 0.635 222 A CB -1.421 17.584 19.000 0.009 0.000 0.810 222 A HN 1.196 nan 8.150 nan 0.000 0.445 223 A N -0.834 121.991 122.820 0.008 0.000 1.968 223 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 223 A C 2.092 179.681 177.584 0.009 0.000 1.169 223 A CA 1.421 53.461 52.037 0.005 0.000 0.638 223 A CB -0.386 18.609 19.000 -0.008 0.000 0.812 223 A HN 0.637 nan 8.150 nan 0.000 0.446 224 Q N -0.474 119.332 119.800 0.011 0.000 2.049 224 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 224 Q C 1.938 177.972 176.000 0.056 0.000 0.971 224 Q CA 1.410 57.227 55.803 0.023 0.000 0.833 224 Q CB -0.171 28.582 28.738 0.025 0.000 0.896 224 Q HN 0.734 nan 8.270 nan 0.000 0.434 225 E N 0.497 120.735 120.200 0.062 0.000 2.097 225 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 225 E C 1.967 178.605 176.600 0.064 0.000 1.000 225 E CA 0.975 57.421 56.400 0.078 0.000 0.804 225 E CB -0.108 29.631 29.700 0.064 0.000 0.740 225 E HN 0.148 nan 8.360 nan 0.000 0.454 226 L N 0.993 122.244 121.223 0.047 0.000 2.046 226 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 226 L C 2.302 179.204 176.870 0.053 0.000 1.077 226 L CA 1.864 56.730 54.840 0.043 0.000 0.747 226 L CB -0.447 41.630 42.059 0.030 0.000 0.896 226 L HN 0.218 nan 8.230 nan 0.000 0.432 227 M N -2.376 117.259 119.600 0.057 0.000 2.349 227 M HA 0.004 4.484 4.480 -0.000 0.000 0.266 227 M C 1.988 178.353 176.300 0.108 0.000 1.076 227 M CA 1.722 57.071 55.300 0.082 0.000 1.126 227 M CB -0.913 31.734 32.600 0.078 0.000 1.392 227 M HN 0.111 nan 8.290 nan 0.000 0.440 228 I N 0.247 120.873 120.570 0.093 0.000 2.252 228 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 228 I C 2.874 179.035 176.117 0.072 0.000 1.102 228 I CA 1.428 62.777 61.300 0.082 0.000 1.385 228 I CB -0.513 37.519 38.000 0.052 0.000 1.064 228 I HN 0.543 nan 8.210 nan 0.000 0.414 229 Q N 0.553 120.395 119.800 0.070 0.000 2.050 229 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 229 Q C 2.267 178.305 176.000 0.064 0.000 0.980 229 Q CA 1.575 57.415 55.803 0.062 0.000 0.840 229 Q CB 0.021 28.792 28.738 0.056 0.000 0.898 229 Q HN 0.541 nan 8.270 nan 0.000 0.424 230 Q N 0.041 119.881 119.800 0.067 0.000 2.124 230 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 230 Q C 2.275 178.329 176.000 0.089 0.000 0.977 230 Q CA 1.070 56.913 55.803 0.067 0.000 0.850 230 Q CB -0.108 28.665 28.738 0.059 0.000 0.901 230 Q HN 0.440 nan 8.270 nan 0.000 0.429 231 L N 0.005 121.296 121.223 0.114 0.000 2.083 231 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 231 L C 2.395 179.390 176.870 0.208 0.000 1.083 231 L CA 0.741 55.686 54.840 0.174 0.000 0.752 231 L CB -0.386 41.784 42.059 0.186 0.000 0.899 231 L HN 0.081 nan 8.230 nan 0.000 0.433 232 V N -0.106 119.878 119.914 0.116 0.000 2.307 232 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 232 V C 2.725 178.860 176.094 0.068 0.000 1.045 232 V CA 1.769 64.112 62.300 0.072 0.000 1.024 232 V CB -0.732 31.116 31.823 0.042 0.000 0.651 232 V HN 0.476 nan 8.190 nan 0.000 0.449 233 A N 0.013 122.874 122.820 0.069 0.000 1.908 233 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 233 A C 2.446 180.076 177.584 0.077 0.000 1.181 233 A CA 2.209 54.279 52.037 0.054 0.000 0.627 233 A CB -0.879 18.148 19.000 0.045 0.000 0.818 233 A HN 0.584 nan 8.150 nan 0.000 0.445 234 A N -0.694 122.202 122.820 0.127 0.000 1.892 234 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 234 A C 2.190 179.924 177.584 0.250 0.000 1.188 234 A CA 2.223 54.372 52.037 0.188 0.000 0.631 234 A CB -0.728 18.393 19.000 0.202 0.000 0.822 234 A HN 0.643 nan 8.150 nan 0.000 0.447 235 Q N -1.206 118.725 119.800 0.219 0.000 2.181 235 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 235 Q C 1.844 177.806 176.000 -0.064 0.000 0.980 235 Q CA 1.628 57.387 55.803 -0.072 0.000 0.862 235 Q CB -0.258 28.341 28.738 -0.230 0.000 0.905 235 Q HN 0.523 nan 8.270 nan 0.000 0.429 236 L N 0.194 121.409 121.223 -0.015 0.000 2.072 236 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 236 L C 2.148 179.018 176.870 -0.001 0.000 1.079 236 L CA 1.779 56.605 54.840 -0.024 0.000 0.752 236 L CB -0.300 41.751 42.059 -0.015 0.000 0.906 236 L HN 0.262 nan 8.230 nan 0.000 0.436 237 Q N -2.129 117.688 119.800 0.030 0.000 2.167 237 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 237 Q C 2.316 178.361 176.000 0.074 0.000 0.970 237 Q CA 1.669 57.502 55.803 0.050 0.000 0.855 237 Q CB -0.313 28.458 28.738 0.055 0.000 0.911 237 Q HN 0.515 nan 8.270 nan 0.000 0.438 238 C N 0.793 120.129 119.300 0.060 0.000 2.481 238 C HA 0.007 4.467 4.460 -0.000 0.000 0.275 238 C C 1.128 176.119 174.990 0.001 0.000 1.419 238 C CA -0.510 58.535 59.018 0.044 0.000 1.773 238 C CB -1.323 26.456 27.740 0.066 0.000 1.862 238 C HN 0.413 nan 8.230 nan 0.000 0.530 239 N N 1.534 120.225 118.700 -0.016 0.000 2.434 239 N HA 0.023 4.763 4.740 -0.000 0.000 0.273 239 N C 0.670 176.224 175.510 0.072 0.000 1.210 239 N CA 0.505 53.536 53.050 -0.032 0.000 0.992 239 N CB 0.024 38.471 38.487 -0.065 0.000 1.355 239 N HN 0.400 nan 8.380 nan 0.000 0.495 240 K N 2.151 122.586 120.400 0.058 0.000 2.387 240 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 240 K C 1.203 177.798 176.600 -0.007 0.000 1.030 240 K CA -0.186 56.174 56.287 0.122 0.000 1.099 240 K CB 0.633 33.071 32.500 -0.102 0.000 0.863 240 K HN 0.400 nan 8.250 nan 0.000 0.529 241 R N 0.969 121.452 120.500 -0.028 0.000 2.097 241 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 241 R C 2.300 178.593 176.300 -0.011 0.000 1.135 241 R CA 2.342 58.405 56.100 -0.063 0.000 0.934 241 R CB -0.478 29.749 30.300 -0.121 0.000 0.846 241 R HN 0.143 nan 8.270 nan 0.000 0.431 242 S N 0.390 116.119 115.700 0.048 0.000 2.440 242 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 242 S C 0.752 175.460 174.600 0.180 0.000 1.010 242 S CA 1.038 59.286 58.200 0.079 0.000 0.972 242 S CB -0.579 62.657 63.200 0.060 0.000 0.774 242 S HN 0.432 nan 8.310 nan 0.000 0.501 249 V N 2.895 122.865 119.914 0.094 0.000 2.532 249 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 249 V C 0.246 176.466 176.094 0.210 0.000 1.041 249 V CA -0.433 61.941 62.300 0.123 0.000 0.926 249 V CB 1.689 33.587 31.823 0.125 0.000 0.992 249 V HN 0.175 nan 8.190 nan 0.000 0.457 250 T N 7.039 121.705 114.554 0.187 0.000 2.819 250 T HA 0.017 4.367 4.350 -0.000 0.000 0.282 250 T C -2.315 172.570 174.700 0.308 0.000 1.013 250 T CA -0.045 62.176 62.100 0.202 0.000 1.159 250 T CB 0.004 68.969 68.868 0.162 0.000 1.007 250 T HN 0.488 nan 8.240 nan 0.000 0.514 251 P HA -0.010 nan 4.420 nan 0.000 0.266 251 P C -0.145 177.194 177.300 0.064 0.000 1.195 251 P CA -0.498 62.688 63.100 0.143 0.000 0.768 251 P CB 0.425 32.168 31.700 0.072 0.000 0.838 252 W N 6.119 127.278 121.300 -0.236 0.000 2.368 252 W HA 0.096 4.756 4.660 -0.000 0.000 0.316 252 W C -1.957 174.475 176.519 -0.145 0.000 1.375 252 W CA -2.074 55.078 57.345 -0.322 0.000 1.261 252 W CB 0.285 29.495 29.460 -0.417 0.000 1.298 252 W HN 0.352 nan 8.180 nan 0.000 0.539 253 P HA -0.025 nan 4.420 nan 0.000 0.254 253 P C 0.551 177.712 177.300 -0.232 0.000 1.467 253 P CA 0.534 63.422 63.100 -0.354 0.000 1.281 253 P CB -0.760 30.698 31.700 -0.402 0.000 1.754 260 S N 0.127 115.793 115.700 -0.057 0.000 2.549 260 S HA 0.201 4.671 4.470 -0.000 0.000 0.283 260 S C 0.937 175.492 174.600 -0.074 0.000 1.320 260 S CA 0.086 58.250 58.200 -0.060 0.000 1.058 260 S CB 0.909 64.070 63.200 -0.065 0.000 0.882 260 S HN 0.278 nan 8.310 nan 0.000 0.498 261 R N 2.353 122.815 120.500 -0.064 0.000 2.080 261 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 261 R C 1.668 177.926 176.300 -0.069 0.000 1.107 261 R CA 1.448 57.507 56.100 -0.068 0.000 0.980 261 R CB -0.129 30.137 30.300 -0.058 0.000 0.879 261 R HN 0.670 nan 8.270 nan 0.000 0.439 262 D N 0.341 120.705 120.400 -0.060 0.000 2.178 262 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 262 D C 1.581 177.835 176.300 -0.076 0.000 0.980 262 D CA 1.533 55.499 54.000 -0.056 0.000 0.842 262 D CB -0.019 40.752 40.800 -0.048 0.000 0.948 262 D HN 0.289 nan 8.370 nan 0.000 0.472 263 A N 0.725 123.485 122.820 -0.100 0.000 2.016 263 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 263 A C 2.178 179.654 177.584 -0.180 0.000 1.162 263 A CA 0.746 52.693 52.037 -0.151 0.000 0.662 263 A CB -0.238 18.666 19.000 -0.160 0.000 0.812 263 A HN 0.036 nan 8.150 nan 0.000 0.450 264 R N -0.500 119.916 120.500 -0.140 0.000 2.070 264 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 264 R C 2.501 178.748 176.300 -0.089 0.000 1.138 264 R CA 1.836 57.850 56.100 -0.142 0.000 0.936 264 R CB -0.338 29.883 30.300 -0.132 0.000 0.839 264 R HN 0.687 nan 8.270 nan 0.000 0.429 265 Q N 0.213 119.983 119.800 -0.050 0.000 2.181 265 Q HA -0.277 4.062 4.340 -0.000 0.000 0.205 265 Q C 2.042 178.080 176.000 0.065 0.000 0.980 265 Q CA 1.933 57.758 55.803 0.035 0.000 0.862 265 Q CB 0.031 28.776 28.738 0.012 0.000 0.905 265 Q HN 0.458 nan 8.270 nan 0.000 0.429 266 Q N -0.103 119.683 119.800 -0.024 0.000 2.123 266 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 266 Q C 1.986 177.959 176.000 -0.046 0.000 0.966 266 Q CA 0.974 56.755 55.803 -0.037 0.000 0.845 266 Q CB 0.130 28.812 28.738 -0.094 0.000 0.907 266 Q HN 0.322 nan 8.270 nan 0.000 0.439 267 R N -0.528 119.874 120.500 -0.163 0.000 2.115 267 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 267 R C 2.120 178.451 176.300 0.052 0.000 1.111 267 R CA 1.323 57.302 56.100 -0.202 0.000 0.976 267 R CB -0.306 29.692 30.300 -0.503 0.000 0.870 267 R HN 0.297 nan 8.270 nan 0.000 0.445 268 F N 1.396 121.285 119.950 -0.101 0.000 2.146 268 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 268 F C 2.178 178.028 175.800 0.085 0.000 1.096 268 F CA 1.147 59.115 58.000 -0.053 0.000 1.275 268 F CB -0.462 38.492 39.000 -0.075 0.000 1.008 268 F HN -0.047 nan 8.300 nan 0.000 0.480 269 A N -0.189 122.581 122.820 -0.084 0.000 1.883 269 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 269 A C 2.115 179.670 177.584 -0.049 0.000 1.186 269 A CA 2.051 54.001 52.037 -0.146 0.000 0.624 269 A CB -1.617 17.379 19.000 -0.006 0.000 0.822 269 A HN 0.671 nan 8.150 nan 0.000 0.444 270 H N -1.549 117.547 119.070 0.042 0.000 2.321 270 H HA -0.219 4.337 4.556 -0.000 0.000 0.295 270 H C 1.633 177.020 175.328 0.098 0.000 1.102 270 H CA 2.508 58.648 56.048 0.154 0.000 1.266 270 H CB -0.420 29.572 29.762 0.384 0.000 1.363 270 H HN 0.413 nan 8.280 nan 0.000 0.492 271 F N -0.159 119.681 119.950 -0.182 0.000 2.186 271 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 271 F C 2.863 178.446 175.800 -0.361 0.000 1.090 271 F CA 1.698 59.497 58.000 -0.334 0.000 1.307 271 F CB -0.949 37.930 39.000 -0.202 0.000 1.019 271 F HN 0.186 nan 8.300 nan 0.000 0.489 272 T N -0.701 113.727 114.554 -0.210 0.000 2.788 272 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 272 T C 1.796 176.380 174.700 -0.192 0.000 1.044 272 T CA 1.620 63.566 62.100 -0.256 0.000 1.139 272 T CB -0.131 68.443 68.868 -0.490 0.000 0.867 272 T HN 0.317 nan 8.240 nan 0.000 0.454 273 E N 0.252 120.315 120.200 -0.228 0.000 2.230 273 E HA 0.091 4.441 4.350 -0.000 0.000 0.192 273 E C 2.200 178.623 176.600 -0.295 0.000 0.987 273 E CA 0.429 56.703 56.400 -0.210 0.000 0.841 273 E CB -0.028 29.572 29.700 -0.167 0.000 0.783 273 E HN 0.424 nan 8.360 nan 0.000 0.481 274 L N 0.736 121.652 121.223 -0.512 0.000 2.027 274 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 274 L C 2.652 179.293 176.870 -0.381 0.000 1.074 274 L CA 1.050 55.422 54.840 -0.781 0.000 0.745 274 L CB -0.598 40.557 42.059 -1.507 0.000 0.898 274 L HN 0.144 nan 8.230 nan 0.000 0.433 275 A N 0.416 123.090 122.820 -0.243 0.000 1.908 275 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 275 A C 2.245 179.832 177.584 0.006 0.000 1.181 275 A CA 1.624 53.662 52.037 0.001 0.000 0.627 275 A CB -0.710 18.387 19.000 0.162 0.000 0.818 275 A HN 0.351 nan 8.150 nan 0.000 0.445 276 I N -0.392 120.144 120.570 -0.057 0.000 2.226 276 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 276 I C 2.262 178.359 176.117 -0.033 0.000 1.100 276 I CA 1.401 62.662 61.300 -0.065 0.000 1.374 276 I CB -0.296 37.655 38.000 -0.082 0.000 1.057 276 I HN 0.325 nan 8.210 nan 0.000 0.413 277 I N -0.023 120.543 120.570 -0.007 0.000 2.248 277 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 277 I C 2.562 178.720 176.117 0.067 0.000 1.107 277 I CA 1.346 62.675 61.300 0.047 0.000 1.373 277 I CB -0.343 37.741 38.000 0.140 0.000 1.055 277 I HN 0.158 nan 8.210 nan 0.000 0.418 278 S N 0.055 115.830 115.700 0.126 0.000 2.368 278 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 278 S C 2.133 176.739 174.600 0.011 0.000 1.029 278 S CA 0.989 59.233 58.200 0.074 0.000 0.988 278 S CB -0.199 63.085 63.200 0.141 0.000 0.838 278 S HN 0.210 nan 8.310 nan 0.000 0.462 279 V N 2.151 122.061 119.914 -0.007 0.000 2.282 279 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 279 V C 2.494 178.556 176.094 -0.053 0.000 1.057 279 V CA 1.838 64.103 62.300 -0.058 0.000 1.032 279 V CB -0.757 30.988 31.823 -0.131 0.000 0.645 279 V HN 0.515 nan 8.190 nan 0.000 0.447 280 Q N -0.585 119.188 119.800 -0.045 0.000 2.050 280 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 280 Q C 2.326 178.307 176.000 -0.031 0.000 0.980 280 Q CA 1.903 57.681 55.803 -0.041 0.000 0.840 280 Q CB -0.225 28.487 28.738 -0.044 0.000 0.898 280 Q HN 0.703 nan 8.270 nan 0.000 0.424 281 E N 0.529 120.710 120.200 -0.032 0.000 2.085 281 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 281 E C 1.993 178.588 176.600 -0.008 0.000 0.994 281 E CA 0.973 57.355 56.400 -0.030 0.000 0.801 281 E CB -0.137 29.522 29.700 -0.068 0.000 0.743 281 E HN 0.368 nan 8.360 nan 0.000 0.453 282 I N 0.651 121.207 120.570 -0.023 0.000 2.361 282 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 282 I C 2.311 178.411 176.117 -0.028 0.000 1.133 282 I CA 0.627 61.922 61.300 -0.009 0.000 1.413 282 I CB -0.085 37.897 38.000 -0.030 0.000 1.073 282 I HN -0.013 nan 8.210 nan 0.000 0.424 283 V N 0.638 120.525 119.914 -0.044 0.000 2.358 283 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 283 V C 2.011 178.069 176.094 -0.059 0.000 1.047 283 V CA 1.892 64.155 62.300 -0.061 0.000 1.035 283 V CB -0.569 31.235 31.823 -0.033 0.000 0.658 283 V HN 0.384 nan 8.190 nan 0.000 0.452 284 D N -0.566 119.824 120.400 -0.018 0.000 2.117 284 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 284 D C 1.857 178.152 176.300 -0.010 0.000 0.982 284 D CA 1.159 55.157 54.000 -0.003 0.000 0.828 284 D CB -0.271 40.543 40.800 0.022 0.000 0.967 284 D HN 0.444 nan 8.370 nan 0.000 0.464 285 F N 1.809 121.682 119.950 -0.129 0.000 2.102 285 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 285 F C 2.202 177.865 175.800 -0.229 0.000 1.105 285 F CA 1.476 59.387 58.000 -0.149 0.000 1.239 285 F CB -0.381 38.529 39.000 -0.150 0.000 0.991 285 F HN -0.063 nan 8.300 nan 0.000 0.474 286 A N 0.186 122.738 122.820 -0.447 0.000 1.940 286 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 286 A C 2.092 179.248 177.584 -0.714 0.000 1.176 286 A CA 1.825 53.333 52.037 -0.881 0.000 0.631 286 A CB -0.662 17.581 19.000 -1.261 0.000 0.814 286 A HN 0.297 nan 8.150 nan 0.000 0.446 287 K N -0.031 120.177 120.400 -0.320 0.000 2.209 287 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 287 K C 1.834 178.403 176.600 -0.052 0.000 1.048 287 K CA 1.123 57.400 56.287 -0.017 0.000 0.940 287 K CB -0.153 32.360 32.500 0.022 0.000 0.729 287 K HN 0.529 nan 8.250 nan 0.000 0.451 288 Q N -0.052 119.629 119.800 -0.197 0.000 2.360 288 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 288 Q C -0.349 175.517 176.000 -0.223 0.000 0.915 288 Q CA 0.075 55.774 55.803 -0.174 0.000 0.943 288 Q CB 0.588 29.233 28.738 -0.155 0.000 1.064 288 Q HN -0.018 nan 8.270 nan 0.000 0.511 289 V N 4.071 123.799 119.914 -0.311 0.000 2.427 289 V HA 0.134 4.254 4.120 -0.000 0.000 0.268 289 V C -2.103 174.075 176.094 0.139 0.000 1.046 289 V CA -1.433 60.758 62.300 -0.181 0.000 0.970 289 V CB 0.587 32.200 31.823 -0.351 0.000 1.001 289 V HN 0.055 nan 8.190 nan 0.000 0.476 290 P HA 0.244 nan 4.420 nan 0.000 0.265 290 P C 1.030 178.512 177.300 0.303 0.000 1.193 290 P CA 1.268 64.502 63.100 0.223 0.000 0.765 290 P CB 0.729 32.542 31.700 0.188 0.000 0.823 291 G N 2.239 111.161 108.800 0.203 0.000 2.308 291 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.221 291 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.221 291 G C 0.907 175.957 174.900 0.251 0.000 1.032 291 G CA 0.226 45.407 45.100 0.135 0.000 0.623 291 G HN 0.479 nan 8.290 nan 0.000 0.506 292 F N 1.716 121.869 119.950 0.337 0.000 2.069 292 F HA 0.161 4.688 4.527 -0.000 0.000 0.298 292 F C 2.473 178.359 175.800 0.144 0.000 1.113 292 F CA 2.395 60.582 58.000 0.311 0.000 1.214 292 F CB -0.327 38.752 39.000 0.131 0.000 0.978 292 F HN 0.188 nan 8.300 nan 0.000 0.474 293 L N -0.209 121.090 121.223 0.127 0.000 2.551 293 L HA -0.133 4.207 4.340 -0.000 0.000 0.228 293 L C 2.059 178.904 176.870 -0.041 0.000 1.153 293 L CA 0.386 55.225 54.840 -0.002 0.000 0.851 293 L CB -0.536 41.574 42.059 0.084 0.000 0.959 293 L HN 0.229 nan 8.230 nan 0.000 0.451 294 Q N -0.110 119.679 119.800 -0.019 0.000 2.083 294 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 294 Q C 0.682 176.643 176.000 -0.065 0.000 0.969 294 Q CA 0.689 56.474 55.803 -0.030 0.000 0.838 294 Q CB -0.016 28.712 28.738 -0.016 0.000 0.900 294 Q HN 0.377 nan 8.270 nan 0.000 0.436 295 L N 0.465 121.628 121.223 -0.100 0.000 2.499 295 L HA 0.036 4.376 4.340 -0.000 0.000 0.281 295 L C 0.970 177.761 176.870 -0.132 0.000 1.234 295 L CA -0.041 54.729 54.840 -0.117 0.000 0.839 295 L CB -0.031 41.933 42.059 -0.159 0.000 1.104 295 L HN 0.219 nan 8.230 nan 0.000 0.500 296 G N 0.891 109.635 108.800 -0.092 0.000 2.636 296 G HA2 0.087 4.047 3.960 -0.000 0.000 0.246 296 G HA3 0.087 4.047 3.960 -0.000 0.000 0.246 296 G C 0.746 175.587 174.900 -0.099 0.000 1.216 296 G CA -0.370 44.684 45.100 -0.077 0.000 0.854 296 G HN 0.803 nan 8.290 nan 0.000 0.572 297 R N -0.256 120.200 120.500 -0.073 0.000 2.105 297 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 297 R C 2.389 178.657 176.300 -0.053 0.000 1.135 297 R CA 1.857 57.916 56.100 -0.068 0.000 0.967 297 R CB -0.119 30.159 30.300 -0.036 0.000 0.861 297 R HN 0.690 nan 8.270 nan 0.000 0.442 298 E N 0.268 120.446 120.200 -0.037 0.000 2.085 298 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 298 E C 1.517 178.107 176.600 -0.017 0.000 0.994 298 E CA 1.654 58.043 56.400 -0.019 0.000 0.801 298 E CB -0.068 29.625 29.700 -0.011 0.000 0.743 298 E HN 0.342 nan 8.360 nan 0.000 0.453 299 D N -0.097 120.282 120.400 -0.036 0.000 2.162 299 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 299 D C 1.847 178.115 176.300 -0.053 0.000 0.967 299 D CA 0.609 54.593 54.000 -0.028 0.000 0.840 299 D CB -0.137 40.646 40.800 -0.027 0.000 0.972 299 D HN 0.238 nan 8.370 nan 0.000 0.482 300 Q N 0.250 119.952 119.800 -0.164 0.000 2.077 300 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 300 Q C 2.379 178.429 176.000 0.083 0.000 0.989 300 Q CA 1.049 56.706 55.803 -0.243 0.000 0.853 300 Q CB -0.068 28.449 28.738 -0.369 0.000 0.907 300 Q HN 0.338 nan 8.270 nan 0.000 0.418 301 I N 0.349 120.944 120.570 0.041 0.000 2.202 301 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 301 I C 2.436 178.591 176.117 0.064 0.000 1.091 301 I CA 0.961 62.296 61.300 0.058 0.000 1.368 301 I CB -0.413 37.602 38.000 0.025 0.000 1.058 301 I HN 0.178 nan 8.210 nan 0.000 0.410 302 A N 1.025 123.877 122.820 0.053 0.000 1.877 302 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 302 A C 2.317 179.951 177.584 0.083 0.000 1.186 302 A CA 1.435 53.508 52.037 0.060 0.000 0.620 302 A CB -0.934 18.096 19.000 0.049 0.000 0.822 302 A HN 0.350 nan 8.150 nan 0.000 0.443 303 L N -0.659 120.629 121.223 0.108 0.000 1.971 303 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 303 L C 2.648 179.586 176.870 0.114 0.000 1.072 303 L CA 1.519 56.439 54.840 0.133 0.000 0.758 303 L CB -0.710 41.474 42.059 0.209 0.000 0.889 303 L HN 0.387 nan 8.230 nan 0.000 0.433 304 L N -0.309 121.000 121.223 0.143 0.000 2.131 304 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 304 L C 2.692 179.593 176.870 0.051 0.000 1.092 304 L CA 1.196 56.077 54.840 0.069 0.000 0.759 304 L CB -0.470 41.636 42.059 0.078 0.000 0.903 304 L HN 0.329 nan 8.230 nan 0.000 0.435 305 K N 0.307 120.743 120.400 0.060 0.000 2.026 305 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 305 K C 2.099 178.767 176.600 0.113 0.000 1.048 305 K CA 1.517 57.835 56.287 0.052 0.000 0.929 305 K CB -0.022 32.509 32.500 0.050 0.000 0.713 305 K HN 0.273 nan 8.250 nan 0.000 0.439 306 A N -0.055 122.830 122.820 0.108 0.000 1.930 306 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 306 A C 2.103 179.756 177.584 0.116 0.000 1.176 306 A CA 1.469 53.579 52.037 0.122 0.000 0.632 306 A CB -0.355 18.701 19.000 0.093 0.000 0.819 306 A HN 0.278 nan 8.150 nan 0.000 0.445 307 S N -0.438 115.311 115.700 0.083 0.000 2.423 307 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 307 S C 1.987 176.632 174.600 0.075 0.000 1.014 307 S CA 1.561 59.794 58.200 0.055 0.000 0.965 307 S CB -0.368 62.835 63.200 0.006 0.000 0.785 307 S HN 0.688 nan 8.310 nan 0.000 0.495 308 T N 2.104 116.727 114.554 0.115 0.000 2.708 308 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 308 T C 1.719 176.538 174.700 0.197 0.000 1.037 308 T CA 1.123 63.300 62.100 0.127 0.000 1.146 308 T CB -0.311 68.619 68.868 0.104 0.000 0.865 308 T HN 0.276 nan 8.240 nan 0.000 0.435 309 I N 1.392 122.134 120.570 0.287 0.000 2.394 309 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 309 I C 2.133 178.266 176.117 0.026 0.000 1.136 309 I CA 1.332 62.721 61.300 0.148 0.000 1.425 309 I CB -0.406 37.593 38.000 -0.003 0.000 1.079 309 I HN 0.284 nan 8.210 nan 0.000 0.425 310 E N 0.086 120.306 120.200 0.034 0.000 2.072 310 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 310 E C 2.323 178.928 176.600 0.008 0.000 0.985 310 E CA 1.457 57.849 56.400 -0.013 0.000 0.801 310 E CB -0.167 29.533 29.700 0.001 0.000 0.750 310 E HN 0.492 nan 8.360 nan 0.000 0.452 311 I N 0.731 121.316 120.570 0.026 0.000 2.394 311 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 311 I C 2.368 178.491 176.117 0.009 0.000 1.136 311 I CA 0.912 62.220 61.300 0.013 0.000 1.425 311 I CB -0.064 37.928 38.000 -0.013 0.000 1.079 311 I HN 0.133 nan 8.210 nan 0.000 0.425 312 M N -0.169 119.448 119.600 0.029 0.000 2.213 312 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 312 M C 2.217 178.537 176.300 0.032 0.000 1.062 312 M CA 1.738 57.061 55.300 0.038 0.000 1.105 312 M CB -0.246 32.403 32.600 0.082 0.000 1.385 312 M HN 0.233 nan 8.290 nan 0.000 0.417 313 L N -0.598 120.633 121.223 0.013 0.000 2.093 313 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 313 L C 2.318 179.319 176.870 0.218 0.000 1.085 313 L CA 0.531 55.380 54.840 0.015 0.000 0.755 313 L CB -0.476 41.467 42.059 -0.194 0.000 0.904 313 L HN 0.260 nan 8.230 nan 0.000 0.435 314 L N -0.310 121.044 121.223 0.218 0.000 1.994 314 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 314 L C 2.699 179.611 176.870 0.070 0.000 1.071 314 L CA 1.718 56.734 54.840 0.294 0.000 0.745 314 L CB -1.070 41.145 42.059 0.260 0.000 0.892 314 L HN 0.232 nan 8.230 nan 0.000 0.431 315 E N -0.900 119.269 120.200 -0.052 0.000 2.110 315 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 315 E C 2.078 178.610 176.600 -0.113 0.000 0.988 315 E CA 1.559 57.852 56.400 -0.179 0.000 0.804 315 E CB -0.345 29.245 29.700 -0.184 0.000 0.745 315 E HN 0.463 nan 8.360 nan 0.000 0.458 316 T N 1.370 115.918 114.554 -0.010 0.000 2.622 316 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 316 T C 1.950 176.665 174.700 0.025 0.000 1.047 316 T CA 1.894 64.013 62.100 0.033 0.000 1.159 316 T CB -0.325 68.575 68.868 0.053 0.000 0.863 316 T HN 0.309 nan 8.240 nan 0.000 0.422 317 A N 1.694 124.547 122.820 0.055 0.000 1.873 317 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 317 A C 2.270 179.879 177.584 0.042 0.000 1.193 317 A CA 2.152 54.206 52.037 0.027 0.000 0.629 317 A CB -0.742 18.262 19.000 0.008 0.000 0.826 317 A HN 0.462 nan 8.150 nan 0.000 0.447 318 R N -0.550 119.926 120.500 -0.040 0.000 2.170 318 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 318 R C 1.740 177.985 176.300 -0.091 0.000 1.145 318 R CA 1.705 57.703 56.100 -0.171 0.000 0.984 318 R CB -0.148 29.710 30.300 -0.736 0.000 0.869 318 R HN 0.494 nan 8.270 nan 0.000 0.455 319 R N -0.962 119.506 120.500 -0.054 0.000 2.334 319 R HA 0.015 4.355 4.340 -0.000 0.000 0.216 319 R C -0.428 175.900 176.300 0.047 0.000 0.905 319 R CA -0.310 55.776 56.100 -0.024 0.000 1.064 319 R CB 0.244 30.521 30.300 -0.039 0.000 1.046 319 R HN 0.120 nan 8.270 nan 0.000 0.508 320 Y N 1.574 121.852 120.300 -0.037 0.000 2.544 320 Y HA 0.018 4.568 4.550 -0.000 0.000 0.330 320 Y C -0.308 175.610 175.900 0.029 0.000 1.136 320 Y CA -0.603 57.486 58.100 -0.019 0.000 1.417 320 Y CB 0.168 38.593 38.460 -0.059 0.000 1.229 320 Y HN -0.087 nan 8.280 nan 0.000 0.532 321 N N 4.060 122.419 118.700 -0.570 0.000 2.437 321 N HA 0.104 4.844 4.740 -0.000 0.000 0.259 321 N C 0.165 175.227 175.510 -0.747 0.000 0.983 321 N CA -0.370 52.403 53.050 -0.463 0.000 0.937 321 N CB 0.461 38.809 38.487 -0.232 0.000 1.122 321 N HN 0.793 nan 8.380 nan 0.000 0.499 322 H N 2.082 120.823 119.070 -0.548 0.000 2.535 322 H HA 0.090 4.646 4.556 -0.000 0.000 0.273 322 H C 1.464 176.717 175.328 -0.126 0.000 0.983 322 H CA 1.088 56.954 56.048 -0.302 0.000 1.238 322 H CB 0.426 30.222 29.762 0.056 0.000 1.412 322 H HN 0.765 nan 8.280 nan 0.000 0.562 323 E N -0.437 119.677 120.200 -0.143 0.000 2.153 323 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 323 E C 1.302 177.807 176.600 -0.159 0.000 0.988 323 E CA 1.773 58.095 56.400 -0.129 0.000 0.811 323 E CB 0.180 29.837 29.700 -0.072 0.000 0.746 323 E HN 0.612 nan 8.360 nan 0.000 0.466 324 T N -3.376 111.074 114.554 -0.173 0.000 3.010 324 T HA 0.169 4.519 4.350 -0.000 0.000 0.257 324 T C 0.079 174.721 174.700 -0.096 0.000 1.020 324 T CA 0.135 62.163 62.100 -0.120 0.000 0.938 324 T CB 0.146 68.960 68.868 -0.091 0.000 1.049 324 T HN 0.205 nan 8.240 nan 0.000 0.522 325 E N 0.107 120.212 120.200 -0.159 0.000 2.252 325 E HA -0.157 4.193 4.350 -0.000 0.000 0.218 325 E C -0.921 175.857 176.600 0.297 0.000 1.253 325 E CA -0.006 56.433 56.400 0.066 0.000 0.705 325 E CB -2.068 27.689 29.700 0.094 0.000 1.172 325 E HN 0.577 nan 8.360 nan 0.000 0.369 326 C N 0.266 119.642 119.300 0.127 0.000 2.698 326 C HA 0.537 4.997 4.460 -0.000 0.000 0.309 326 C C 0.405 175.523 174.990 0.214 0.000 1.186 326 C CA -0.772 58.405 59.018 0.265 0.000 1.474 326 C CB 1.071 28.864 27.740 0.089 0.000 2.020 326 C HN 0.354 nan 8.230 nan 0.000 0.474 327 I N 2.517 123.306 120.570 0.365 0.000 2.416 327 I HA 0.217 4.386 4.170 -0.000 0.000 0.288 327 I C 0.444 176.736 176.117 0.292 0.000 1.051 327 I CA 0.826 62.299 61.300 0.289 0.000 1.375 327 I CB 1.054 39.249 38.000 0.325 0.000 1.407 327 I HN 0.634 nan 8.210 nan 0.000 0.516 328 T N 7.083 121.748 114.554 0.185 0.000 3.336 328 T HA 0.152 4.502 4.350 -0.000 0.000 0.384 328 T C 0.819 175.631 174.700 0.188 0.000 1.704 328 T CA -0.299 61.895 62.100 0.156 0.000 1.334 328 T CB -0.140 68.759 68.868 0.051 0.000 1.131 328 T HN 0.424 nan 8.240 nan 0.000 0.684 329 F N 2.252 122.293 119.950 0.152 0.000 2.120 329 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 329 F C 0.644 176.460 175.800 0.027 0.000 1.095 329 F CA 1.531 59.581 58.000 0.083 0.000 1.249 329 F CB 0.197 39.275 39.000 0.129 0.000 0.995 329 F HN 0.323 nan 8.300 nan 0.000 0.480 330 L N -1.497 119.887 121.223 0.269 0.000 2.491 330 L HA 0.154 4.494 4.340 -0.000 0.000 0.254 330 L C 1.094 178.055 176.870 0.152 0.000 1.048 330 L CA -1.039 53.868 54.840 0.112 0.000 0.855 330 L CB 1.880 43.952 42.059 0.021 0.000 1.466 330 L HN -0.260 nan 8.230 nan 0.000 0.409 331 K N 0.033 120.493 120.400 0.099 0.000 2.015 331 K HA -0.224 4.096 4.320 -0.000 0.000 0.220 331 K C 0.456 177.127 176.600 0.119 0.000 1.055 331 K CA 2.162 58.501 56.287 0.086 0.000 0.951 331 K CB -0.006 32.535 32.500 0.069 0.000 0.725 331 K HN 0.514 nan 8.250 nan 0.000 0.449 332 D N -0.957 119.577 120.400 0.223 0.000 2.339 332 D HA 0.048 4.688 4.640 -0.000 0.000 0.217 332 D C -0.530 175.791 176.300 0.035 0.000 1.050 332 D CA 0.373 54.455 54.000 0.136 0.000 0.856 332 D CB 0.154 41.030 40.800 0.127 0.000 0.922 332 D HN -0.019 nan 8.370 nan 0.000 0.518 333 F N 1.033 120.939 119.950 -0.073 0.000 2.311 333 F HA 0.257 4.784 4.527 -0.000 0.000 0.371 333 F C 0.708 176.286 175.800 -0.371 0.000 1.083 333 F CA -0.877 57.019 58.000 -0.174 0.000 1.113 333 F CB 0.746 39.822 39.000 0.127 0.000 1.349 333 F HN -0.337 nan 8.300 nan 0.000 0.470 334 T N -0.849 113.334 114.554 -0.618 0.000 2.924 334 T HA 0.748 5.098 4.350 -0.000 0.000 0.291 334 T C -1.258 172.890 174.700 -0.919 0.000 1.045 334 T CA -0.826 60.966 62.100 -0.514 0.000 1.015 334 T CB 1.873 70.613 68.868 -0.213 0.000 1.103 334 T HN 0.220 nan 8.240 nan 0.000 0.496 335 Y N 0.725 121.100 120.300 0.125 0.000 2.332 335 Y HA 0.502 5.052 4.550 -0.000 0.000 0.325 335 Y C 0.732 176.911 175.900 0.465 0.000 1.054 335 Y CA -1.069 57.177 58.100 0.242 0.000 1.119 335 Y CB 1.810 40.468 38.460 0.330 0.000 1.168 335 Y HN 1.026 nan 8.280 nan 0.000 0.439 336 S N 1.805 117.756 115.700 0.417 0.000 2.634 336 S HA 0.278 4.748 4.470 -0.000 0.000 0.261 336 S C 1.074 175.829 174.600 0.258 0.000 1.271 336 S CA -0.681 57.701 58.200 0.304 0.000 0.985 336 S CB 1.198 64.481 63.200 0.139 0.000 0.968 336 S HN 0.747 nan 8.310 nan 0.000 0.568 337 K N 0.247 120.470 120.400 -0.296 0.000 2.057 337 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 337 K C 1.491 178.121 176.600 0.049 0.000 1.049 337 K CA 1.621 57.626 56.287 -0.471 0.000 0.931 337 K CB -0.479 31.587 32.500 -0.725 0.000 0.714 337 K HN 0.580 nan 8.250 nan 0.000 0.440 338 D N 1.315 121.767 120.400 0.087 0.000 2.133 338 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 338 D C 1.548 178.051 176.300 0.338 0.000 0.997 338 D CA 1.175 55.296 54.000 0.201 0.000 0.840 338 D CB -0.243 40.645 40.800 0.147 0.000 0.947 338 D HN 0.139 nan 8.370 nan 0.000 0.452 339 D N -0.530 120.119 120.400 0.415 0.000 2.117 339 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 339 D C 2.017 178.651 176.300 0.555 0.000 0.987 339 D CA 0.576 54.910 54.000 0.556 0.000 0.829 339 D CB -0.345 40.787 40.800 0.554 0.000 0.961 339 D HN 0.220 nan 8.370 nan 0.000 0.460 340 F N 0.443 120.610 119.950 0.362 0.000 2.134 340 F HA -0.123 4.403 4.527 -0.000 0.000 0.299 340 F C 2.453 178.328 175.800 0.126 0.000 1.097 340 F CA 0.996 59.148 58.000 0.254 0.000 1.264 340 F CB -0.965 38.271 39.000 0.394 0.000 1.001 340 F HN 0.107 nan 8.300 nan 0.000 0.479 341 H N 0.399 119.648 119.070 0.297 0.000 2.352 341 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 341 H C 2.220 177.605 175.328 0.095 0.000 1.097 341 H CA 1.971 58.116 56.048 0.161 0.000 1.311 341 H CB -0.099 29.730 29.762 0.111 0.000 1.377 341 H HN 0.072 nan 8.280 nan 0.000 0.504 342 R N -0.262 120.190 120.500 -0.080 0.000 2.189 342 R HA 0.140 4.480 4.340 -0.000 0.000 0.218 342 R C 2.149 178.334 176.300 -0.192 0.000 1.074 342 R CA 0.745 56.750 56.100 -0.159 0.000 0.991 342 R CB 0.044 30.365 30.300 0.034 0.000 0.883 342 R HN 0.366 nan 8.270 nan 0.000 0.457 343 A N 0.290 122.998 122.820 -0.187 0.000 2.255 343 A HA 0.198 4.518 4.320 -0.000 0.000 0.206 343 A C 1.382 178.850 177.584 -0.193 0.000 1.193 343 A CA 0.755 52.618 52.037 -0.290 0.000 0.794 343 A CB -0.483 18.051 19.000 -0.776 0.000 0.794 343 A HN 0.425 nan 8.150 nan 0.000 0.481 344 G N -1.344 107.328 108.800 -0.212 0.000 2.143 344 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 344 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 344 G C 0.043 174.891 174.900 -0.087 0.000 0.981 344 G CA 0.246 45.231 45.100 -0.192 0.000 0.665 344 G HN 0.447 nan 8.290 nan 0.000 0.528 345 L N 0.261 121.497 121.223 0.021 0.000 2.395 345 L HA 0.386 4.726 4.340 -0.000 0.000 0.269 345 L C 1.102 178.110 176.870 0.229 0.000 1.133 345 L CA -0.615 54.332 54.840 0.178 0.000 0.812 345 L CB 0.676 42.968 42.059 0.389 0.000 1.125 345 L HN 0.244 nan 8.230 nan 0.000 0.452 346 Q N 0.545 120.476 119.800 0.219 0.000 2.421 346 Q HA 0.019 4.359 4.340 -0.000 0.000 0.255 346 Q C 0.978 177.123 176.000 0.241 0.000 1.013 346 Q CA -0.265 55.661 55.803 0.204 0.000 0.895 346 Q CB 1.647 30.481 28.738 0.160 0.000 1.271 346 Q HN 0.491 nan 8.270 nan 0.000 0.460 347 V N 2.422 122.440 119.914 0.172 0.000 2.490 347 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 347 V C 1.227 177.398 176.094 0.128 0.000 1.061 347 V CA 1.991 64.365 62.300 0.122 0.000 1.064 347 V CB -0.162 31.693 31.823 0.053 0.000 0.670 347 V HN 0.730 nan 8.190 nan 0.000 0.461 348 E N -0.865 119.420 120.200 0.142 0.000 2.338 348 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 348 E C 1.561 178.295 176.600 0.224 0.000 1.007 348 E CA 1.144 57.629 56.400 0.141 0.000 0.849 348 E CB -0.152 29.618 29.700 0.117 0.000 0.774 348 E HN 0.733 nan 8.360 nan 0.000 0.506 349 F N -0.432 119.570 119.950 0.086 0.000 2.419 349 F HA 0.217 4.744 4.527 -0.000 0.000 0.283 349 F C 1.618 177.497 175.800 0.132 0.000 1.044 349 F CA 0.205 58.271 58.000 0.109 0.000 1.376 349 F CB -0.134 38.952 39.000 0.144 0.000 1.131 349 F HN -0.103 nan 8.300 nan 0.000 0.585 350 I N 0.797 121.456 120.570 0.149 0.000 2.163 350 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 350 I C 2.056 178.171 176.117 -0.002 0.000 1.085 350 I CA 1.428 62.739 61.300 0.018 0.000 1.347 350 I CB -0.586 37.477 38.000 0.105 0.000 1.044 350 I HN 0.172 nan 8.210 nan 0.000 0.408 351 N N 0.468 119.178 118.700 0.016 0.000 2.080 351 N HA -0.101 4.639 4.740 -0.000 0.000 0.189 351 N C -0.666 174.865 175.510 0.035 0.000 1.036 351 N CA 1.462 54.524 53.050 0.020 0.000 0.846 351 N CB -1.665 36.830 38.487 0.013 0.000 1.015 351 N HN 0.204 nan 8.380 nan 0.000 0.423 352 P HA -0.040 nan 4.420 nan 0.000 0.219 352 P C 1.464 178.738 177.300 -0.043 0.000 1.146 352 P CA 0.809 63.907 63.100 -0.003 0.000 0.808 352 P CB 0.114 31.815 31.700 0.002 0.000 0.779 353 I N -2.650 117.836 120.570 -0.140 0.000 2.286 353 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 353 I C 1.831 177.836 176.117 -0.187 0.000 1.104 353 I CA 1.238 62.403 61.300 -0.225 0.000 1.397 353 I CB -0.337 37.406 38.000 -0.427 0.000 1.072 353 I HN -0.139 nan 8.210 nan 0.000 0.417 354 F N 1.300 121.117 119.950 -0.222 0.000 2.259 354 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 354 F C 2.375 178.046 175.800 -0.215 0.000 1.088 354 F CA 1.135 58.995 58.000 -0.234 0.000 1.358 354 F CB -0.407 38.484 39.000 -0.182 0.000 1.040 354 F HN 0.100 nan 8.300 nan 0.000 0.505 355 E N -0.370 119.846 120.200 0.027 0.000 2.028 355 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 355 E C 2.056 178.636 176.600 -0.033 0.000 0.988 355 E CA 1.490 57.888 56.400 -0.005 0.000 0.799 355 E CB -0.799 28.917 29.700 0.026 0.000 0.755 355 E HN 0.349 nan 8.360 nan 0.000 0.447 356 F N 2.464 122.328 119.950 -0.143 0.000 2.115 356 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 356 F C 2.264 177.946 175.800 -0.198 0.000 1.092 356 F CA 1.734 59.648 58.000 -0.144 0.000 1.245 356 F CB -0.192 38.730 39.000 -0.129 0.000 0.995 356 F HN -0.134 nan 8.300 nan 0.000 0.481 357 S N 0.300 115.847 115.700 -0.255 0.000 2.355 357 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 357 S C 1.972 176.232 174.600 -0.567 0.000 1.031 357 S CA 1.180 59.093 58.200 -0.478 0.000 0.993 357 S CB -0.348 62.438 63.200 -0.690 0.000 0.859 357 S HN 0.392 nan 8.310 nan 0.000 0.453 358 R N 1.107 121.241 120.500 -0.610 0.000 2.105 358 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 358 R C 2.470 178.617 176.300 -0.254 0.000 1.135 358 R CA 1.320 57.187 56.100 -0.387 0.000 0.967 358 R CB -0.447 29.706 30.300 -0.246 0.000 0.861 358 R HN 0.425 nan 8.270 nan 0.000 0.442 359 A N 0.826 123.489 122.820 -0.261 0.000 1.874 359 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 359 A C 2.129 179.549 177.584 -0.272 0.000 1.189 359 A CA 0.796 52.699 52.037 -0.223 0.000 0.615 359 A CB -0.220 18.667 19.000 -0.189 0.000 0.830 359 A HN 0.054 nan 8.150 nan 0.000 0.443 360 M N -0.082 119.259 119.600 -0.431 0.000 2.106 360 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 360 M C 2.210 178.397 176.300 -0.189 0.000 1.068 360 M CA 1.996 57.067 55.300 -0.382 0.000 1.100 360 M CB -1.300 30.999 32.600 -0.503 0.000 1.351 360 M HN 0.633 nan 8.290 nan 0.000 0.404 361 R N 0.344 120.764 120.500 -0.133 0.000 2.091 361 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 361 R C 2.286 178.552 176.300 -0.056 0.000 1.136 361 R CA 1.901 57.981 56.100 -0.033 0.000 0.959 361 R CB -0.368 29.955 30.300 0.038 0.000 0.856 361 R HN 0.304 nan 8.270 nan 0.000 0.437 362 R N 0.430 120.873 120.500 -0.095 0.000 2.103 362 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 362 R C 2.445 178.701 176.300 -0.074 0.000 1.142 362 R CA 1.669 57.718 56.100 -0.084 0.000 0.960 362 R CB -0.271 29.969 30.300 -0.100 0.000 0.858 362 R HN 0.312 nan 8.270 nan 0.000 0.439 363 L N -0.601 120.562 121.223 -0.098 0.000 2.093 363 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 363 L C 1.071 177.900 176.870 -0.068 0.000 1.085 363 L CA 0.964 55.749 54.840 -0.092 0.000 0.755 363 L CB -0.403 41.573 42.059 -0.137 0.000 0.904 363 L HN 0.617 nan 8.230 nan 0.000 0.435 364 G N 1.214 109.979 108.800 -0.058 0.000 2.351 364 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.297 364 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.297 364 G C -0.021 174.864 174.900 -0.025 0.000 1.054 364 G CA -0.206 44.883 45.100 -0.019 0.000 1.123 364 G HN 0.216 nan 8.290 nan 0.000 0.512 365 L N 0.614 121.782 121.223 -0.092 0.000 2.426 365 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 365 L C 0.966 177.855 176.870 0.033 0.000 1.169 365 L CA -0.548 54.210 54.840 -0.137 0.000 0.836 365 L CB 0.362 42.099 42.059 -0.537 0.000 1.112 365 L HN 0.558 nan 8.230 nan 0.000 0.465 366 D N 0.226 120.664 120.400 0.063 0.000 2.423 366 D HA 0.056 4.696 4.640 -0.000 0.000 0.255 366 D C 0.465 176.843 176.300 0.130 0.000 1.174 366 D CA -0.632 53.436 54.000 0.114 0.000 1.008 366 D CB 0.612 41.490 40.800 0.129 0.000 1.101 366 D HN 0.371 nan 8.370 nan 0.000 0.516 367 D N -0.087 120.379 120.400 0.109 0.000 2.172 367 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 367 D C 1.897 178.213 176.300 0.027 0.000 0.999 367 D CA 2.354 56.400 54.000 0.076 0.000 0.856 367 D CB -0.572 40.249 40.800 0.034 0.000 0.934 367 D HN 0.566 nan 8.370 nan 0.000 0.453 368 A N 0.669 123.454 122.820 -0.058 0.000 1.898 368 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 368 A C 2.122 179.543 177.584 -0.272 0.000 1.181 368 A CA 1.502 53.392 52.037 -0.245 0.000 0.620 368 A CB -0.464 18.177 19.000 -0.599 0.000 0.819 368 A HN 0.202 nan 8.150 nan 0.000 0.442 369 E N -1.618 118.445 120.200 -0.227 0.000 2.107 369 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 369 E C 1.762 178.306 176.600 -0.093 0.000 0.982 369 E CA 1.137 57.440 56.400 -0.162 0.000 0.809 369 E CB -0.266 29.364 29.700 -0.118 0.000 0.756 369 E HN 0.787 nan 8.360 nan 0.000 0.459 370 Y N 0.459 120.718 120.300 -0.068 0.000 2.145 370 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 370 Y C 2.400 178.258 175.900 -0.070 0.000 1.145 370 Y CA 1.074 59.135 58.100 -0.064 0.000 1.148 370 Y CB -0.044 38.366 38.460 -0.083 0.000 0.981 370 Y HN 0.071 nan 8.280 nan 0.000 0.507 371 A N -0.333 122.541 122.820 0.089 0.000 1.930 371 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 371 A C 2.141 179.778 177.584 0.089 0.000 1.175 371 A CA 1.232 53.305 52.037 0.060 0.000 0.627 371 A CB -0.930 18.114 19.000 0.073 0.000 0.815 371 A HN 0.479 nan 8.150 nan 0.000 0.443 372 L N -0.776 120.481 121.223 0.057 0.000 2.056 372 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 372 L C 2.561 179.482 176.870 0.084 0.000 1.078 372 L CA 0.911 55.802 54.840 0.084 0.000 0.749 372 L CB -0.377 41.720 42.059 0.064 0.000 0.901 372 L HN 0.391 nan 8.230 nan 0.000 0.433 373 L N -0.357 120.901 121.223 0.060 0.000 2.093 373 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 373 L C 2.458 179.361 176.870 0.054 0.000 1.085 373 L CA 1.371 56.246 54.840 0.058 0.000 0.755 373 L CB -0.120 41.953 42.059 0.023 0.000 0.904 373 L HN 0.257 nan 8.230 nan 0.000 0.435 374 I N -0.486 120.116 120.570 0.053 0.000 2.226 374 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 374 I C 2.718 178.821 176.117 -0.023 0.000 1.100 374 I CA 1.168 62.487 61.300 0.031 0.000 1.374 374 I CB -0.386 37.624 38.000 0.016 0.000 1.057 374 I HN 0.207 nan 8.210 nan 0.000 0.413 375 A N 0.918 123.704 122.820 -0.057 0.000 1.898 375 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 375 A C 2.290 179.778 177.584 -0.160 0.000 1.181 375 A CA 1.339 53.206 52.037 -0.283 0.000 0.620 375 A CB -0.766 17.900 19.000 -0.557 0.000 0.819 375 A HN 0.351 nan 8.150 nan 0.000 0.442 376 I N 0.176 120.760 120.570 0.023 0.000 2.208 376 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 376 I C 2.561 178.735 176.117 0.096 0.000 1.097 376 I CA 1.505 62.896 61.300 0.152 0.000 1.363 376 I CB -0.417 37.683 38.000 0.167 0.000 1.051 376 I HN 0.484 nan 8.210 nan 0.000 0.413 377 N N 1.670 120.388 118.700 0.031 0.000 2.069 377 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 377 N C 2.032 177.530 175.510 -0.019 0.000 1.031 377 N CA 1.681 54.743 53.050 0.019 0.000 0.852 377 N CB -0.114 38.382 38.487 0.016 0.000 1.018 377 N HN 0.280 nan 8.380 nan 0.000 0.423 378 I N 0.224 120.712 120.570 -0.137 0.000 2.113 378 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 378 I C 0.745 176.758 176.117 -0.173 0.000 1.064 378 I CA 1.301 62.439 61.300 -0.269 0.000 1.320 378 I CB -0.352 37.284 38.000 -0.607 0.000 1.028 378 I HN 0.045 nan 8.210 nan 0.000 0.406 379 F N 1.168 121.166 119.950 0.081 0.000 2.833 379 F HA 0.146 4.673 4.527 -0.000 0.000 0.327 379 F C 0.586 176.442 175.800 0.093 0.000 1.184 379 F CA -0.546 57.518 58.000 0.107 0.000 1.328 379 F CB -0.264 38.815 39.000 0.132 0.000 1.440 379 F HN -0.128 nan 8.300 nan 0.000 0.569 380 S N 0.768 116.593 115.700 0.209 0.000 2.423 380 S HA 0.365 4.835 4.470 -0.000 0.000 0.317 380 S C 1.103 175.783 174.600 0.133 0.000 1.065 380 S CA -0.540 57.750 58.200 0.150 0.000 1.111 380 S CB 1.567 64.828 63.200 0.101 0.000 0.968 380 S HN 0.520 nan 8.310 nan 0.000 0.474 381 A N 2.527 125.421 122.820 0.124 0.000 2.125 381 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 381 A C 1.627 179.256 177.584 0.074 0.000 1.156 381 A CA 1.264 53.360 52.037 0.099 0.000 0.671 381 A CB -0.293 18.755 19.000 0.081 0.000 0.794 381 A HN 0.809 nan 8.150 nan 0.000 0.459 382 D N -0.720 119.722 120.400 0.069 0.000 2.336 382 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 382 D C 0.260 176.592 176.300 0.053 0.000 1.120 382 D CA -0.284 53.748 54.000 0.054 0.000 0.839 382 D CB -0.187 40.642 40.800 0.047 0.000 0.932 382 D HN 0.085 nan 8.370 nan 0.000 0.509 383 R N 1.259 121.796 120.500 0.063 0.000 2.679 383 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 383 R C -2.225 174.106 176.300 0.052 0.000 1.076 383 R CA -1.772 54.364 56.100 0.061 0.000 1.160 383 R CB -0.883 29.460 30.300 0.072 0.000 1.054 383 R HN 0.083 nan 8.270 nan 0.000 0.507 384 P HA 0.035 nan 4.420 nan 0.000 0.264 384 P C -0.342 176.984 177.300 0.042 0.000 1.193 384 P CA 0.275 63.401 63.100 0.044 0.000 0.763 384 P CB 0.307 32.035 31.700 0.046 0.000 0.810 385 N N -0.833 117.888 118.700 0.035 0.000 2.782 385 N HA -0.122 4.618 4.740 -0.000 0.000 0.251 385 N C -0.488 175.040 175.510 0.030 0.000 1.101 385 N CA 0.470 53.538 53.050 0.030 0.000 0.764 385 N CB -1.888 36.616 38.487 0.029 0.000 1.122 385 N HN 0.189 nan 8.380 nan 0.000 0.561 386 V N 1.500 121.435 119.914 0.036 0.000 2.614 386 V HA 0.018 4.138 4.120 -0.000 0.000 0.291 386 V C 1.582 177.692 176.094 0.027 0.000 1.049 386 V CA 0.406 62.728 62.300 0.037 0.000 1.038 386 V CB 1.659 33.513 31.823 0.051 0.000 0.980 386 V HN 0.193 nan 8.190 nan 0.000 0.481 387 Q N 2.323 122.135 119.800 0.020 0.000 2.246 387 Q HA 0.241 4.581 4.340 -0.000 0.000 0.222 387 Q C -0.105 175.901 176.000 0.010 0.000 0.851 387 Q CA 0.172 55.983 55.803 0.012 0.000 0.945 387 Q CB 1.200 29.942 28.738 0.006 0.000 1.122 387 Q HN 0.785 nan 8.270 nan 0.000 0.508 388 E N 1.057 121.266 120.200 0.014 0.000 3.909 388 E HA 0.129 4.479 4.350 -0.000 0.000 0.236 388 E C -2.165 174.448 176.600 0.021 0.000 1.222 388 E CA -1.283 55.124 56.400 0.011 0.000 1.205 388 E CB 1.210 30.911 29.700 0.001 0.000 1.249 388 E HN 0.019 nan 8.360 nan 0.000 0.411 389 P HA -0.197 nan 4.420 nan 0.000 0.215 389 P C 1.598 178.917 177.300 0.032 0.000 1.153 389 P CA 1.364 64.487 63.100 0.039 0.000 0.853 389 P CB 0.179 31.901 31.700 0.036 0.000 0.788 390 G N 0.561 109.373 108.800 0.020 0.000 2.529 390 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 390 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 390 G C 1.857 176.759 174.900 0.003 0.000 1.177 390 G CA 0.765 45.871 45.100 0.011 0.000 0.773 390 G HN 0.210 nan 8.290 nan 0.000 0.573 391 R N -0.259 120.239 120.500 -0.003 0.000 2.073 391 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 391 R C 2.790 179.073 176.300 -0.029 0.000 1.134 391 R CA 1.253 57.340 56.100 -0.021 0.000 0.952 391 R CB -0.893 29.393 30.300 -0.023 0.000 0.850 391 R HN 0.330 nan 8.270 nan 0.000 0.433 392 V N 1.460 121.383 119.914 0.016 0.000 2.278 392 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 392 V C 2.350 178.468 176.094 0.040 0.000 1.062 392 V CA 1.937 64.276 62.300 0.066 0.000 1.038 392 V CB -0.510 31.398 31.823 0.142 0.000 0.646 392 V HN 0.412 nan 8.190 nan 0.000 0.447 393 E N -0.453 119.773 120.200 0.044 0.000 2.085 393 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 393 E C 2.302 178.907 176.600 0.009 0.000 0.994 393 E CA 1.370 57.798 56.400 0.047 0.000 0.801 393 E CB -0.191 29.534 29.700 0.041 0.000 0.743 393 E HN 0.610 nan 8.360 nan 0.000 0.453 394 A N 0.835 123.637 122.820 -0.030 0.000 1.898 394 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 394 A C 2.155 179.671 177.584 -0.114 0.000 1.181 394 A CA 0.858 52.861 52.037 -0.057 0.000 0.620 394 A CB -0.536 18.429 19.000 -0.058 0.000 0.819 394 A HN 0.196 nan 8.150 nan 0.000 0.442 395 L N -0.877 120.221 121.223 -0.208 0.000 2.131 395 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 395 L C 2.817 179.503 176.870 -0.306 0.000 1.092 395 L CA 1.559 56.138 54.840 -0.435 0.000 0.759 395 L CB -0.424 41.104 42.059 -0.885 0.000 0.903 395 L HN 0.565 nan 8.230 nan 0.000 0.435 396 Q N -0.072 119.696 119.800 -0.053 0.000 2.172 396 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 396 Q C 2.183 178.318 176.000 0.226 0.000 0.964 396 Q CA 1.195 57.159 55.803 0.268 0.000 0.855 396 Q CB 0.115 29.015 28.738 0.270 0.000 0.918 396 Q HN 0.504 nan 8.270 nan 0.000 0.444 397 Q N 0.206 120.049 119.800 0.072 0.000 2.014 397 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 397 Q C -0.917 175.080 176.000 -0.004 0.000 0.993 397 Q CA 2.050 57.876 55.803 0.040 0.000 0.850 397 Q CB -0.497 28.239 28.738 -0.003 0.000 0.916 397 Q HN 0.340 nan 8.270 nan 0.000 0.417 398 P HA -0.154 nan 4.420 nan 0.000 0.221 398 P C 0.241 177.396 177.300 -0.241 0.000 1.145 398 P CA 1.328 64.284 63.100 -0.240 0.000 0.795 398 P CB -0.188 31.270 31.700 -0.403 0.000 0.775 399 Y N -1.014 119.334 120.300 0.081 0.000 2.243 399 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 399 Y C 2.487 178.458 175.900 0.118 0.000 1.124 399 Y CA 0.448 58.616 58.100 0.113 0.000 1.159 399 Y CB -1.228 37.338 38.460 0.176 0.000 1.008 399 Y HN -0.283 nan 8.280 nan 0.000 0.527 400 V N 0.449 120.522 119.914 0.265 0.000 2.287 400 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 400 V C 1.996 178.164 176.094 0.123 0.000 1.053 400 V CA 2.153 64.603 62.300 0.251 0.000 1.027 400 V CB -0.579 31.391 31.823 0.245 0.000 0.646 400 V HN 0.432 nan 8.190 nan 0.000 0.447 401 E N 0.030 120.261 120.200 0.052 0.000 2.118 401 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 401 E C 2.312 178.891 176.600 -0.034 0.000 0.992 401 E CA 1.337 57.724 56.400 -0.023 0.000 0.804 401 E CB -0.307 29.372 29.700 -0.035 0.000 0.741 401 E HN 0.626 nan 8.360 nan 0.000 0.458 402 A N 1.044 123.869 122.820 0.008 0.000 1.873 402 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 402 A C 2.131 179.748 177.584 0.055 0.000 1.186 402 A CA 0.917 52.976 52.037 0.036 0.000 0.616 402 A CB -0.514 18.524 19.000 0.063 0.000 0.823 402 A HN 0.214 nan 8.150 nan 0.000 0.442 403 L N -0.503 120.763 121.223 0.072 0.000 2.017 403 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 403 L C 2.259 179.080 176.870 -0.081 0.000 1.073 403 L CA 2.065 56.958 54.840 0.088 0.000 0.745 403 L CB -0.798 41.395 42.059 0.224 0.000 0.894 403 L HN 0.385 nan 8.230 nan 0.000 0.432 404 L N -0.818 120.151 121.223 -0.423 0.000 1.990 404 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 404 L C 2.482 179.151 176.870 -0.335 0.000 1.072 404 L CA 2.355 56.685 54.840 -0.849 0.000 0.755 404 L CB -1.254 40.312 42.059 -0.821 0.000 0.889 404 L HN 0.324 nan 8.230 nan 0.000 0.432 405 S N -1.511 114.090 115.700 -0.165 0.000 2.359 405 S HA -0.266 4.203 4.470 -0.000 0.000 0.224 405 S C 1.863 176.462 174.600 -0.002 0.000 1.035 405 S CA 1.743 59.903 58.200 -0.067 0.000 1.018 405 S CB -0.773 62.412 63.200 -0.025 0.000 0.876 405 S HN 0.692 nan 8.310 nan 0.000 0.448 406 Y N 2.612 122.872 120.300 -0.068 0.000 2.163 406 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 406 Y C 2.820 178.705 175.900 -0.026 0.000 1.136 406 Y CA 1.890 59.973 58.100 -0.028 0.000 1.147 406 Y CB -0.769 37.692 38.460 0.002 0.000 0.987 406 Y HN 0.409 nan 8.280 nan 0.000 0.509 407 T N -1.500 113.158 114.554 0.173 0.000 2.788 407 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 407 T C 1.975 176.668 174.700 -0.012 0.000 1.044 407 T CA 1.246 63.407 62.100 0.103 0.000 1.139 407 T CB -0.466 68.488 68.868 0.143 0.000 0.867 407 T HN 0.276 nan 8.240 nan 0.000 0.454 408 R N 0.132 120.604 120.500 -0.045 0.000 2.241 408 R HA 0.125 4.465 4.340 -0.000 0.000 0.224 408 R C 1.801 178.055 176.300 -0.077 0.000 1.101 408 R CA 0.768 56.834 56.100 -0.057 0.000 0.995 408 R CB -0.344 29.913 30.300 -0.071 0.000 0.870 408 R HN 0.488 nan 8.270 nan 0.000 0.463 409 I N -0.295 120.201 120.570 -0.124 0.000 3.025 409 I HA -0.147 4.023 4.170 -0.000 0.000 0.236 409 I C 2.153 178.149 176.117 -0.202 0.000 1.063 409 I CA 0.409 61.609 61.300 -0.167 0.000 1.476 409 I CB -0.386 37.492 38.000 -0.203 0.000 1.331 409 I HN -0.099 nan 8.210 nan 0.000 0.457 410 K N 1.559 121.747 120.400 -0.353 0.000 2.017 410 K HA -0.261 4.059 4.320 -0.000 0.000 0.229 410 K C 0.117 176.652 176.600 -0.108 0.000 1.004 410 K CA 1.981 58.114 56.287 -0.257 0.000 0.991 410 K CB -0.233 32.158 32.500 -0.182 0.000 0.773 410 K HN 0.193 nan 8.250 nan 0.000 0.453 411 R N 0.282 120.746 120.500 -0.060 0.000 2.358 411 R HA 0.209 4.549 4.340 -0.000 0.000 0.309 411 R C -2.293 173.991 176.300 -0.027 0.000 1.026 411 R CA -1.796 54.286 56.100 -0.031 0.000 0.909 411 R CB 1.739 32.035 30.300 -0.007 0.000 1.153 411 R HN 0.291 nan 8.270 nan 0.000 0.515 412 P HA -0.016 nan 4.420 nan 0.000 0.236 412 P C 0.678 177.970 177.300 -0.013 0.000 1.177 412 P CA 0.716 63.800 63.100 -0.027 0.000 0.773 412 P CB 0.446 32.125 31.700 -0.035 0.000 0.878 413 Q N -0.972 118.822 119.800 -0.009 0.000 2.356 413 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 413 Q C 0.122 176.124 176.000 0.003 0.000 0.901 413 Q CA 0.166 55.967 55.803 -0.003 0.000 0.938 413 Q CB 0.039 28.774 28.738 -0.006 0.000 1.081 413 Q HN 0.090 nan 8.270 nan 0.000 0.517 414 D N 0.671 121.076 120.400 0.007 0.000 2.638 414 D HA -0.000 4.640 4.640 -0.000 0.000 0.245 414 D C 1.040 177.357 176.300 0.029 0.000 1.176 414 D CA -0.107 53.902 54.000 0.015 0.000 0.996 414 D CB 0.375 41.184 40.800 0.015 0.000 1.012 414 D HN 0.169 nan 8.370 nan 0.000 0.515 415 Q N 0.869 120.686 119.800 0.028 0.000 2.173 415 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 415 Q C 1.163 177.203 176.000 0.067 0.000 0.989 415 Q CA 1.171 57.000 55.803 0.043 0.000 0.872 415 Q CB -0.245 28.513 28.738 0.034 0.000 0.909 415 Q HN 0.450 nan 8.270 nan 0.000 0.420 416 L N 0.445 121.698 121.223 0.049 0.000 2.645 416 L HA 0.125 4.465 4.340 -0.000 0.000 0.235 416 L C 2.394 179.293 176.870 0.048 0.000 1.150 416 L CA 0.011 54.878 54.840 0.045 0.000 0.911 416 L CB -0.197 41.874 42.059 0.021 0.000 1.077 416 L HN 0.263 nan 8.230 nan 0.000 0.438 417 R N 0.008 120.555 120.500 0.078 0.000 2.057 417 R HA -0.147 4.193 4.340 -0.000 0.000 0.224 417 R C 2.276 178.648 176.300 0.120 0.000 1.136 417 R CA 1.159 57.305 56.100 0.076 0.000 0.968 417 R CB -0.242 30.108 30.300 0.083 0.000 0.863 417 R HN 0.171 nan 8.270 nan 0.000 0.433 418 F N 2.796 122.753 119.950 0.012 0.000 2.027 418 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 418 F C -1.150 174.657 175.800 0.013 0.000 1.129 418 F CA 1.536 59.547 58.000 0.018 0.000 1.195 418 F CB -1.214 37.804 39.000 0.029 0.000 0.960 418 F HN 0.058 nan 8.300 nan 0.000 0.485 419 P HA -0.208 nan 4.420 nan 0.000 0.216 419 P C 1.548 178.751 177.300 -0.162 0.000 1.150 419 P CA 2.034 64.991 63.100 -0.238 0.000 0.843 419 P CB -0.316 31.339 31.700 -0.075 0.000 0.787 420 R N -0.861 119.589 120.500 -0.083 0.000 2.073 420 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 420 R C 2.638 178.887 176.300 -0.087 0.000 1.134 420 R CA 1.763 57.822 56.100 -0.068 0.000 0.952 420 R CB -0.721 29.553 30.300 -0.044 0.000 0.850 420 R HN 0.201 nan 8.270 nan 0.000 0.433 421 M N 0.361 119.906 119.600 -0.092 0.000 2.108 421 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 421 M C 2.166 178.404 176.300 -0.105 0.000 1.066 421 M CA 1.648 56.893 55.300 -0.092 0.000 1.107 421 M CB -0.243 32.324 32.600 -0.054 0.000 1.356 421 M HN 0.138 nan 8.290 nan 0.000 0.406 422 L N -0.740 120.364 121.223 -0.198 0.000 2.141 422 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 422 L C 2.566 179.376 176.870 -0.100 0.000 1.094 422 L CA 0.667 55.394 54.840 -0.188 0.000 0.763 422 L CB -0.526 41.319 42.059 -0.355 0.000 0.908 422 L HN 0.376 nan 8.230 nan 0.000 0.437 423 M N -0.438 119.106 119.600 -0.092 0.000 2.279 423 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 423 M C 2.114 178.417 176.300 0.006 0.000 1.062 423 M CA 1.361 56.636 55.300 -0.042 0.000 1.099 423 M CB -0.727 31.849 32.600 -0.040 0.000 1.394 423 M HN 0.144 nan 8.290 nan 0.000 0.426 424 K N 0.733 121.146 120.400 0.022 0.000 2.147 424 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 424 K C 2.029 178.700 176.600 0.118 0.000 1.049 424 K CA 0.979 57.340 56.287 0.123 0.000 0.936 424 K CB -0.822 31.756 32.500 0.130 0.000 0.722 424 K HN 0.417 nan 8.250 nan 0.000 0.446 425 L N 0.635 121.891 121.223 0.054 0.000 2.079 425 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 425 L C 2.400 179.282 176.870 0.020 0.000 1.081 425 L CA 0.931 55.792 54.840 0.035 0.000 0.752 425 L CB -0.877 41.195 42.059 0.021 0.000 0.896 425 L HN -0.125 nan 8.230 nan 0.000 0.433 426 V N -0.797 119.126 119.914 0.015 0.000 2.295 426 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 426 V C 2.578 178.677 176.094 0.008 0.000 1.049 426 V CA 2.133 64.439 62.300 0.009 0.000 1.024 426 V CB -0.591 31.235 31.823 0.005 0.000 0.648 426 V HN 0.384 nan 8.190 nan 0.000 0.447 427 S N 0.068 115.783 115.700 0.025 0.000 2.382 427 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 427 S C 1.880 176.425 174.600 -0.092 0.000 1.027 427 S CA 1.383 59.586 58.200 0.005 0.000 0.991 427 S CB -0.398 62.861 63.200 0.098 0.000 0.823 427 S HN 0.473 nan 8.310 nan 0.000 0.469 428 L N 0.868 122.025 121.223 -0.111 0.000 2.275 428 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 428 L C 2.644 179.461 176.870 -0.089 0.000 1.119 428 L CA 0.715 55.445 54.840 -0.183 0.000 0.790 428 L CB -0.293 41.695 42.059 -0.119 0.000 0.919 428 L HN 0.159 nan 8.230 nan 0.000 0.443 429 R N -0.689 119.788 120.500 -0.039 0.000 2.073 429 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 429 R C 2.229 178.522 176.300 -0.012 0.000 1.120 429 R CA 1.495 57.588 56.100 -0.012 0.000 0.967 429 R CB -1.001 29.301 30.300 0.003 0.000 0.862 429 R HN 0.258 nan 8.270 nan 0.000 0.436 430 T N 2.088 116.631 114.554 -0.019 0.000 2.777 430 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 430 T C 2.026 176.723 174.700 -0.005 0.000 1.040 430 T CA 0.834 62.929 62.100 -0.008 0.000 1.141 430 T CB -0.122 68.743 68.868 -0.005 0.000 0.868 430 T HN 0.088 nan 8.240 nan 0.000 0.444 431 L N 0.883 122.080 121.223 -0.043 0.000 2.131 431 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 431 L C 2.813 179.714 176.870 0.051 0.000 1.092 431 L CA 0.919 55.745 54.840 -0.024 0.000 0.759 431 L CB -0.551 41.398 42.059 -0.183 0.000 0.903 431 L HN 0.266 nan 8.230 nan 0.000 0.435 432 S N -0.724 114.983 115.700 0.012 0.000 2.359 432 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 432 S C 2.258 176.890 174.600 0.052 0.000 1.035 432 S CA 1.913 60.139 58.200 0.044 0.000 1.018 432 S CB -0.124 63.097 63.200 0.035 0.000 0.876 432 S HN 0.421 nan 8.310 nan 0.000 0.448 433 S N 0.620 116.337 115.700 0.028 0.000 2.359 433 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 433 S C 1.894 176.492 174.600 -0.004 0.000 1.035 433 S CA 1.484 59.687 58.200 0.004 0.000 1.018 433 S CB -0.587 62.612 63.200 -0.001 0.000 0.876 433 S HN 0.440 nan 8.310 nan 0.000 0.448 434 V N 1.669 121.612 119.914 0.048 0.000 2.469 434 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 434 V C 2.260 178.350 176.094 -0.006 0.000 1.064 434 V CA 1.895 64.244 62.300 0.081 0.000 1.066 434 V CB -0.807 31.132 31.823 0.193 0.000 0.667 434 V HN 0.643 nan 8.190 nan 0.000 0.461 435 H N 0.086 119.083 119.070 -0.122 0.000 2.326 435 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 435 H C 2.469 177.549 175.328 -0.413 0.000 1.081 435 H CA 1.705 57.467 56.048 -0.476 0.000 1.334 435 H CB 0.189 29.753 29.762 -0.329 0.000 1.385 435 H HN 0.433 nan 8.280 nan 0.000 0.504 436 S N 0.650 116.136 115.700 -0.357 0.000 2.374 436 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 436 S C 1.886 176.359 174.600 -0.212 0.000 1.037 436 S CA 1.688 59.719 58.200 -0.282 0.000 1.024 436 S CB -0.185 62.949 63.200 -0.111 0.000 0.861 436 S HN 0.576 nan 8.310 nan 0.000 0.456 437 E N 0.506 120.602 120.200 -0.173 0.000 2.150 437 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 437 E C 2.198 178.759 176.600 -0.065 0.000 0.985 437 E CA 0.915 57.260 56.400 -0.091 0.000 0.814 437 E CB -0.121 29.534 29.700 -0.074 0.000 0.752 437 E HN 0.357 nan 8.360 nan 0.000 0.466 438 Q N 0.926 120.573 119.800 -0.254 0.000 2.119 438 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 438 Q C 2.010 177.849 176.000 -0.269 0.000 0.972 438 Q CA 1.196 56.817 55.803 -0.303 0.000 0.847 438 Q CB -0.071 28.263 28.738 -0.673 0.000 0.903 438 Q HN 0.108 nan 8.270 nan 0.000 0.433 439 V N 0.542 120.242 119.914 -0.356 0.000 2.307 439 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 439 V C 2.018 178.065 176.094 -0.079 0.000 1.045 439 V CA 1.895 64.052 62.300 -0.238 0.000 1.024 439 V CB -0.808 30.834 31.823 -0.302 0.000 0.651 439 V HN 0.527 nan 8.190 nan 0.000 0.449 440 F N 1.698 121.547 119.950 -0.168 0.000 2.134 440 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 440 F C 2.287 178.024 175.800 -0.106 0.000 1.097 440 F CA 1.614 59.549 58.000 -0.108 0.000 1.264 440 F CB -0.477 38.468 39.000 -0.092 0.000 1.001 440 F HN 0.070 nan 8.300 nan 0.000 0.479 441 A N 0.957 123.770 122.820 -0.012 0.000 1.948 441 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 441 A C 2.253 179.695 177.584 -0.237 0.000 1.177 441 A CA 2.033 53.994 52.037 -0.128 0.000 0.636 441 A CB -1.254 17.739 19.000 -0.012 0.000 0.815 441 A HN 0.557 nan 8.150 nan 0.000 0.449 442 L N -1.262 119.826 121.223 -0.226 0.000 2.217 442 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 442 L C 2.745 179.444 176.870 -0.284 0.000 1.107 442 L CA 0.698 55.370 54.840 -0.281 0.000 0.783 442 L CB -0.348 41.524 42.059 -0.312 0.000 0.919 442 L HN 0.337 nan 8.230 nan 0.000 0.442 443 R N 0.211 120.550 120.500 -0.267 0.000 2.120 443 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 443 R C 2.040 178.175 176.300 -0.274 0.000 1.123 443 R CA 1.087 57.041 56.100 -0.243 0.000 0.975 443 R CB -0.353 29.805 30.300 -0.236 0.000 0.866 443 R HN 0.389 nan 8.270 nan 0.000 0.446 444 L N 0.397 121.404 121.223 -0.359 0.000 2.478 444 L HA -0.061 4.279 4.340 -0.000 0.000 0.223 444 L C 1.278 178.025 176.870 -0.205 0.000 1.140 444 L CA 0.822 55.486 54.840 -0.293 0.000 0.842 444 L CB -0.165 41.687 42.059 -0.345 0.000 0.953 444 L HN 0.100 nan 8.230 nan 0.000 0.452 445 Q N -0.433 119.240 119.800 -0.211 0.000 2.212 445 Q HA 0.030 4.370 4.340 -0.000 0.000 0.213 445 Q C -0.400 175.496 176.000 -0.173 0.000 0.874 445 Q CA -0.205 55.489 55.803 -0.182 0.000 0.965 445 Q CB 0.285 28.901 28.738 -0.204 0.000 1.074 445 Q HN 0.159 nan 8.270 nan 0.000 0.473 446 D N 1.105 121.410 120.400 -0.158 0.000 2.860 446 D HA -0.182 4.458 4.640 -0.000 0.000 0.229 446 D C -0.870 175.350 176.300 -0.133 0.000 1.169 446 D CA 1.150 55.076 54.000 -0.125 0.000 0.737 446 D CB -0.380 40.366 40.800 -0.089 0.000 1.080 446 D HN 0.254 nan 8.370 nan 0.000 0.424 447 K N 0.995 121.262 120.400 -0.221 0.000 2.347 447 K HA 0.336 4.656 4.320 -0.000 0.000 0.262 447 K C 0.256 176.748 176.600 -0.180 0.000 1.052 447 K CA -0.408 55.697 56.287 -0.303 0.000 0.946 447 K CB 1.488 33.518 32.500 -0.784 0.000 1.220 447 K HN 0.037 nan 8.250 nan 0.000 0.450 448 K N 2.424 122.850 120.400 0.043 0.000 2.156 448 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 448 K C 0.103 176.858 176.600 0.257 0.000 0.955 448 K CA -0.814 55.538 56.287 0.109 0.000 0.855 448 K CB 1.470 34.003 32.500 0.055 0.000 1.101 448 K HN 0.238 nan 8.250 nan 0.000 0.434 449 L N 3.003 124.364 121.223 0.230 0.000 2.453 449 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 449 L C -1.763 175.181 176.870 0.123 0.000 1.179 449 L CA -1.786 53.191 54.840 0.228 0.000 0.813 449 L CB 0.126 42.335 42.059 0.250 0.000 1.110 449 L HN 0.459 nan 8.230 nan 0.000 0.466 450 P HA 0.238 nan 4.420 nan 0.000 0.279 450 P C -2.362 174.942 177.300 0.007 0.000 1.252 450 P CA -1.738 61.378 63.100 0.026 0.000 0.811 450 P CB 0.393 32.088 31.700 -0.009 0.000 1.035 451 P HA -0.195 nan 4.420 nan 0.000 0.218 451 P C 1.673 178.945 177.300 -0.047 0.000 1.154 451 P CA 1.153 64.242 63.100 -0.017 0.000 0.872 451 P CB -0.124 31.566 31.700 -0.018 0.000 0.790 452 L N -1.790 119.392 121.223 -0.067 0.000 2.141 452 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 452 L C 2.126 178.884 176.870 -0.186 0.000 1.094 452 L CA 1.589 56.363 54.840 -0.109 0.000 0.763 452 L CB -0.620 41.376 42.059 -0.105 0.000 0.908 452 L HN -0.085 nan 8.230 nan 0.000 0.437 453 L N -2.346 118.771 121.223 -0.176 0.000 2.416 453 L HA 0.032 4.372 4.340 -0.000 0.000 0.216 453 L C 2.463 179.237 176.870 -0.159 0.000 1.098 453 L CA 0.761 55.417 54.840 -0.306 0.000 0.840 453 L CB -0.350 41.644 42.059 -0.108 0.000 0.981 453 L HN 0.228 nan 8.230 nan 0.000 0.462 454 S N 0.409 116.090 115.700 -0.032 0.000 2.383 454 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 454 S C 1.853 176.450 174.600 -0.005 0.000 1.026 454 S CA 1.551 59.772 58.200 0.036 0.000 0.981 454 S CB 0.074 63.299 63.200 0.042 0.000 0.818 454 S HN 0.405 nan 8.310 nan 0.000 0.472 455 E N 1.099 121.262 120.200 -0.061 0.000 2.085 455 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 455 E C 1.746 178.298 176.600 -0.080 0.000 0.994 455 E CA 1.903 58.267 56.400 -0.059 0.000 0.801 455 E CB -0.444 29.212 29.700 -0.074 0.000 0.743 455 E HN 0.729 nan 8.360 nan 0.000 0.453 456 I N -1.262 119.182 120.570 -0.209 0.000 2.286 456 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 456 I C 1.535 177.618 176.117 -0.057 0.000 1.104 456 I CA 0.801 61.927 61.300 -0.290 0.000 1.397 456 I CB -0.213 37.320 38.000 -0.779 0.000 1.072 456 I HN 0.235 nan 8.210 nan 0.000 0.417 457 W N 0.129 121.467 121.300 0.063 0.000 2.865 457 W HA 0.244 4.904 4.660 -0.000 0.000 0.300 457 W C 0.790 177.331 176.519 0.036 0.000 1.096 457 W CA -0.481 56.904 57.345 0.067 0.000 1.524 457 W CB -0.366 29.156 29.460 0.104 0.000 0.991 457 W HN -0.041 nan 8.180 nan 0.000 0.571 458 D N 0.000 120.537 120.400 0.229 0.000 6.856 458 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 458 D CA 0.000 54.092 54.000 0.152 0.000 0.868 458 D CB 0.000 40.868 40.800 0.114 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683