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 1sl6_1_A DATA FIRST_RESID 219 DATA SEQUENCE PEKSKLQEIY QELTQLXXXX XXXXXXXKQQ QIYQELTDLK TAFERLcRHc DATA SEQUENCE PKDWTFFQGN cYFMSNSQRN WHDSVTACQE VRAQLVVIKT AEEQNFLQLQ DATA SEQUENCE TSRSNRFSWM GLSDLNQEGT WQWVDGSPLS PSFQRYWNSG EPNNSGNEDC DATA SEQUENCE AEFSGSGWND NRCDVDNYWI CKKPAAcFR 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 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P C 0.000 177.278 177.300 -0.036 0.000 1.155 219 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 219 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 220 E N 0.346 120.522 120.200 -0.040 0.000 2.047 220 E HA -0.102 4.248 4.350 0.000 0.000 0.191 220 E C 1.110 177.717 176.600 0.011 0.000 0.987 220 E CA 1.244 57.668 56.400 0.040 0.000 0.799 220 E CB 0.005 29.800 29.700 0.158 0.000 0.752 220 E HN 0.442 nan 8.360 nan 0.000 0.449 221 K N 0.761 121.012 120.400 -0.248 0.000 2.360 221 K HA -0.082 4.239 4.320 0.000 0.000 0.201 221 K C 2.251 178.804 176.600 -0.079 0.000 1.046 221 K CA 0.873 57.006 56.287 -0.256 0.000 0.940 221 K CB -0.099 32.148 32.500 -0.421 0.000 0.748 221 K HN -0.055 nan 8.250 nan 0.000 0.465 222 S N 1.219 116.882 115.700 -0.062 0.000 2.345 222 S HA -0.086 4.384 4.470 0.000 0.000 0.219 222 S C 1.656 176.249 174.600 -0.011 0.000 1.031 222 S CA 1.037 59.217 58.200 -0.033 0.000 0.984 222 S CB 0.108 63.288 63.200 -0.033 0.000 0.874 222 S HN 0.201 nan 8.310 nan 0.000 0.451 223 K N 0.632 121.036 120.400 0.006 0.000 2.103 223 K HA -0.102 4.218 4.320 0.000 0.000 0.207 223 K C 2.038 178.638 176.600 -0.000 0.000 1.048 223 K CA 1.231 57.524 56.287 0.009 0.000 0.930 223 K CB -0.430 32.088 32.500 0.029 0.000 0.716 223 K HN 0.283 nan 8.250 nan 0.000 0.444 224 L N 1.779 123.021 121.223 0.031 0.000 2.042 224 L HA -0.221 4.119 4.340 0.000 0.000 0.210 224 L C 2.339 179.133 176.870 -0.128 0.000 1.076 224 L CA 1.739 56.572 54.840 -0.012 0.000 0.749 224 L CB -0.370 41.739 42.059 0.084 0.000 0.893 224 L HN 0.176 nan 8.230 nan 0.000 0.432 225 Q N -0.502 119.265 119.800 -0.054 0.000 2.061 225 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 225 Q C 2.213 178.213 176.000 -0.000 0.000 0.984 225 Q CA 1.873 57.668 55.803 -0.015 0.000 0.846 225 Q CB -0.318 28.424 28.738 0.006 0.000 0.902 225 Q HN 0.576 nan 8.270 nan 0.000 0.421 226 E N 0.667 120.857 120.200 -0.018 0.000 2.171 226 E HA -0.144 4.206 4.350 0.000 0.000 0.197 226 E C 1.807 178.387 176.600 -0.034 0.000 0.997 226 E CA 0.936 57.325 56.400 -0.018 0.000 0.810 226 E CB -0.215 29.471 29.700 -0.024 0.000 0.738 226 E HN 0.387 nan 8.360 nan 0.000 0.467 227 I N -0.879 119.643 120.570 -0.080 0.000 2.235 227 I HA -0.228 3.942 4.170 0.000 0.000 0.241 227 I C 1.927 178.059 176.117 0.025 0.000 1.085 227 I CA 0.987 62.206 61.300 -0.135 0.000 1.378 227 I CB -0.412 37.360 38.000 -0.379 0.000 1.076 227 I HN 0.170 nan 8.210 nan 0.000 0.415 228 Y N 1.001 121.255 120.300 -0.076 0.000 2.274 228 Y HA -0.259 4.291 4.550 0.000 0.000 0.290 228 Y C 2.781 178.662 175.900 -0.032 0.000 1.145 228 Y CA 0.464 58.544 58.100 -0.033 0.000 1.203 228 Y CB -0.101 38.378 38.460 0.030 0.000 0.984 228 Y HN 0.293 nan 8.280 nan 0.000 0.533 229 Q N 0.175 120.056 119.800 0.135 0.000 2.020 229 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 229 Q C 2.044 178.059 176.000 0.026 0.000 0.982 229 Q CA 1.314 57.155 55.803 0.063 0.000 0.838 229 Q CB -0.070 28.691 28.738 0.039 0.000 0.899 229 Q HN 0.392 nan 8.270 nan 0.000 0.423 230 E N 0.730 120.936 120.200 0.009 0.000 2.110 230 E HA -0.152 4.198 4.350 0.000 0.000 0.193 230 E C 2.103 178.689 176.600 -0.024 0.000 0.988 230 E CA 0.766 57.157 56.400 -0.015 0.000 0.804 230 E CB -0.220 29.461 29.700 -0.032 0.000 0.745 230 E HN 0.379 nan 8.360 nan 0.000 0.458 231 L N 0.680 121.891 121.223 -0.019 0.000 1.989 231 L HA -0.196 4.144 4.340 0.000 0.000 0.211 231 L C 2.506 179.343 176.870 -0.056 0.000 1.071 231 L CA 1.721 56.534 54.840 -0.045 0.000 0.749 231 L CB -0.914 41.119 42.059 -0.043 0.000 0.890 231 L HN 0.127 nan 8.230 nan 0.000 0.431 232 T N -0.934 113.598 114.554 -0.036 0.000 2.699 232 T HA -0.286 4.064 4.350 0.000 0.000 0.268 232 T C 1.505 176.184 174.700 -0.034 0.000 1.036 232 T CA 1.294 63.372 62.100 -0.036 0.000 1.147 232 T CB -0.295 68.566 68.868 -0.012 0.000 0.862 232 T HN 0.407 nan 8.240 nan 0.000 0.446 233 Q N 0.393 120.178 119.800 -0.026 0.000 2.344 233 Q HA 0.352 4.692 4.340 0.000 0.000 0.212 233 Q C 0.167 176.146 176.000 -0.035 0.000 0.943 233 Q CA 0.032 55.821 55.803 -0.023 0.000 0.955 233 Q CB -0.083 28.646 28.738 -0.015 0.000 1.000 233 Q HN 0.491 nan 8.270 nan 0.000 0.488 247 Q N -0.077 119.720 119.800 -0.005 0.000 2.394 247 Q HA -0.014 4.327 4.340 0.000 0.000 0.218 247 Q C 2.235 178.237 176.000 0.003 0.000 0.907 247 Q CA 1.537 57.343 55.803 0.005 0.000 0.919 247 Q CB 0.541 29.252 28.738 -0.046 0.000 1.051 247 Q HN 0.836 nan 8.270 nan 0.000 0.538 248 Q N 0.624 120.397 119.800 -0.046 0.000 2.368 248 Q HA -0.209 4.132 4.340 0.000 0.000 0.210 248 Q C 1.526 177.556 176.000 0.050 0.000 0.982 248 Q CA 1.785 57.566 55.803 -0.037 0.000 0.884 248 Q CB -0.611 28.100 28.738 -0.045 0.000 0.933 248 Q HN 0.437 nan 8.270 nan 0.000 0.460 249 Q N -0.472 119.361 119.800 0.054 0.000 2.269 249 Q HA 0.134 4.474 4.340 0.000 0.000 0.201 249 Q C 1.770 177.824 176.000 0.091 0.000 0.946 249 Q CA 1.094 56.934 55.803 0.061 0.000 0.877 249 Q CB -0.067 28.695 28.738 0.040 0.000 0.963 249 Q HN 0.790 nan 8.270 nan 0.000 0.472 250 I N -0.814 119.839 120.570 0.138 0.000 2.333 250 I HA -0.198 3.972 4.170 0.000 0.000 0.246 250 I C 1.278 177.500 176.117 0.175 0.000 1.106 250 I CA 0.765 62.155 61.300 0.150 0.000 1.411 250 I CB -0.226 37.886 38.000 0.187 0.000 1.082 250 I HN 0.156 nan 8.210 nan 0.000 0.420 251 Y N 0.864 121.165 120.300 0.001 0.000 2.314 251 Y HA -0.220 4.330 4.550 0.000 0.000 0.293 251 Y C 2.704 178.605 175.900 0.002 0.000 1.129 251 Y CA 1.077 59.177 58.100 0.001 0.000 1.201 251 Y CB -0.629 37.831 38.460 0.000 0.000 0.999 251 Y HN 0.159 nan 8.280 nan 0.000 0.541 252 Q N 0.527 120.424 119.800 0.162 0.000 2.084 252 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 252 Q C 1.806 177.839 176.000 0.054 0.000 0.978 252 Q CA 1.742 57.598 55.803 0.089 0.000 0.844 252 Q CB -0.066 28.712 28.738 0.067 0.000 0.898 252 Q HN 0.281 nan 8.270 nan 0.000 0.426 253 E N -0.342 119.886 120.200 0.047 0.000 2.208 253 E HA -0.107 4.243 4.350 0.000 0.000 0.193 253 E C 1.823 178.425 176.600 0.003 0.000 0.988 253 E CA 0.383 56.797 56.400 0.023 0.000 0.828 253 E CB -0.159 29.553 29.700 0.021 0.000 0.763 253 E HN 0.302 nan 8.360 nan 0.000 0.478 254 L N 0.989 122.203 121.223 -0.016 0.000 2.093 254 L HA -0.078 4.262 4.340 0.000 0.000 0.208 254 L C 2.070 178.918 176.870 -0.037 0.000 1.085 254 L CA 1.616 56.417 54.840 -0.064 0.000 0.755 254 L CB -0.596 41.359 42.059 -0.173 0.000 0.904 254 L HN -0.018 nan 8.230 nan 0.000 0.435 255 T N -0.804 113.746 114.554 -0.007 0.000 2.821 255 T HA -0.130 4.220 4.350 0.000 0.000 0.267 255 T C 1.401 176.110 174.700 0.014 0.000 1.046 255 T CA 1.404 63.508 62.100 0.006 0.000 1.139 255 T CB -0.272 68.611 68.868 0.026 0.000 0.871 255 T HN 0.332 nan 8.240 nan 0.000 0.454 256 D N 0.926 121.337 120.400 0.017 0.000 2.097 256 D HA -0.044 4.596 4.640 0.000 0.000 0.195 256 D C 1.950 178.268 176.300 0.030 0.000 0.989 256 D CA 0.520 54.533 54.000 0.022 0.000 0.827 256 D CB -0.446 40.366 40.800 0.019 0.000 0.966 256 D HN 0.155 nan 8.370 nan 0.000 0.456 257 L N 1.154 122.391 121.223 0.024 0.000 1.994 257 L HA -0.139 4.201 4.340 0.000 0.000 0.208 257 L C 1.988 178.901 176.870 0.072 0.000 1.071 257 L CA 1.874 56.735 54.840 0.035 0.000 0.745 257 L CB -0.525 41.538 42.059 0.006 0.000 0.892 257 L HN -0.109 nan 8.230 nan 0.000 0.431 258 K N -1.466 118.965 120.400 0.052 0.000 2.063 258 K HA -0.183 4.137 4.320 0.000 0.000 0.208 258 K C 1.839 178.522 176.600 0.139 0.000 1.048 258 K CA 1.968 58.310 56.287 0.091 0.000 0.928 258 K CB -0.199 32.309 32.500 0.013 0.000 0.713 258 K HN 0.429 nan 8.250 nan 0.000 0.442 259 T N 0.484 115.086 114.554 0.080 0.000 2.821 259 T HA -0.042 4.308 4.350 0.000 0.000 0.267 259 T C 1.759 176.502 174.700 0.072 0.000 1.046 259 T CA 1.093 63.231 62.100 0.062 0.000 1.139 259 T CB -0.166 68.719 68.868 0.029 0.000 0.871 259 T HN 0.406 nan 8.240 nan 0.000 0.454 260 A N 0.515 123.388 122.820 0.088 0.000 2.019 260 A HA 0.010 4.330 4.320 0.000 0.000 0.219 260 A C 1.902 179.564 177.584 0.130 0.000 1.164 260 A CA 1.067 53.154 52.037 0.084 0.000 0.644 260 A CB -0.682 18.364 19.000 0.078 0.000 0.805 260 A HN 0.502 nan 8.150 nan 0.000 0.449 261 F N 0.412 120.377 119.950 0.026 0.000 2.147 261 F HA 0.085 4.612 4.527 0.000 0.000 0.291 261 F C 1.958 177.783 175.800 0.042 0.000 1.093 261 F CA 1.551 59.574 58.000 0.038 0.000 1.263 261 F CB -0.375 38.673 39.000 0.081 0.000 1.036 261 F HN 0.268 nan 8.300 nan 0.000 0.481 262 E N 0.081 120.268 120.200 -0.022 0.000 2.331 262 E HA -0.229 4.121 4.350 0.000 0.000 0.199 262 E C 2.119 178.637 176.600 -0.137 0.000 1.008 262 E CA 0.531 56.861 56.400 -0.117 0.000 0.843 262 E CB -0.187 29.550 29.700 0.061 0.000 0.761 262 E HN 0.314 nan 8.360 nan 0.000 0.507 263 R N 0.411 120.854 120.500 -0.096 0.000 2.237 263 R HA -0.069 4.271 4.340 0.000 0.000 0.219 263 R C 1.596 177.814 176.300 -0.137 0.000 1.080 263 R CA 0.613 56.672 56.100 -0.068 0.000 0.995 263 R CB 0.074 30.355 30.300 -0.032 0.000 0.875 263 R HN 0.210 nan 8.270 nan 0.000 0.462 264 L N -0.298 120.777 121.223 -0.246 0.000 2.492 264 L HA 0.072 4.412 4.340 0.000 0.000 0.223 264 L C 0.272 176.936 176.870 -0.343 0.000 1.132 264 L CA -0.248 54.417 54.840 -0.291 0.000 0.850 264 L CB 0.382 42.237 42.059 -0.339 0.000 0.966 264 L HN 0.146 nan 8.230 nan 0.000 0.454 265 c N 2.375 120.783 118.600 -0.319 0.000 2.168 265 c HA 0.287 4.857 4.570 0.000 0.000 0.333 265 c C 1.245 175.228 174.090 -0.179 0.000 1.106 265 c CA -0.716 55.444 56.329 -0.281 0.000 1.574 265 c CB -0.872 41.500 42.510 -0.231 0.000 2.055 265 c HN 0.426 nan 8.230 nan 0.000 0.473 266 R N 1.772 122.078 120.500 -0.323 0.000 2.772 266 R HA 0.242 4.582 4.340 0.000 0.000 0.358 266 R C -0.837 175.265 176.300 -0.330 0.000 1.143 266 R CA -0.402 55.536 56.100 -0.270 0.000 1.153 266 R CB -0.245 29.698 30.300 -0.594 0.000 1.329 266 R HN 0.642 nan 8.270 nan 0.000 0.615 267 H N 0.536 119.560 119.070 -0.076 0.000 2.517 267 H HA 0.347 4.903 4.556 0.000 0.000 0.317 267 H C -0.372 174.948 175.328 -0.013 0.000 1.080 267 H CA -0.492 55.516 56.048 -0.067 0.000 1.301 267 H CB 1.666 31.378 29.762 -0.083 0.000 1.425 267 H HN 0.267 nan 8.280 nan 0.000 0.471 268 c N 5.023 123.701 118.600 0.130 0.000 2.561 268 c HA 0.357 4.927 4.570 0.000 0.000 0.319 268 c C -1.797 172.267 174.090 -0.044 0.000 1.198 268 c CA -1.347 55.023 56.329 0.069 0.000 1.665 268 c CB 1.709 44.364 42.510 0.241 0.000 2.258 268 c HN 0.667 nan 8.230 nan 0.000 0.493 269 P HA 0.111 nan 4.420 nan 0.000 0.269 269 P C -0.536 176.736 177.300 -0.047 0.000 1.215 269 P CA -0.209 62.671 63.100 -0.367 0.000 0.780 269 P CB 0.461 31.581 31.700 -0.967 0.000 0.898 270 K N 1.976 122.405 120.400 0.049 0.000 2.524 270 K HA -0.099 4.221 4.320 0.000 0.000 0.279 270 K C 0.008 176.822 176.600 0.357 0.000 0.993 270 K CA 0.545 56.932 56.287 0.166 0.000 1.030 270 K CB -0.141 32.427 32.500 0.113 0.000 0.891 270 K HN 0.482 nan 8.250 nan 0.000 0.488 271 D N 1.201 121.798 120.400 0.328 0.000 2.911 271 D HA -0.181 4.459 4.640 0.000 0.000 0.199 271 D C -0.855 175.712 176.300 0.444 0.000 1.041 271 D CA 1.258 55.465 54.000 0.345 0.000 1.013 271 D CB -1.125 39.878 40.800 0.338 0.000 1.093 271 D HN 0.445 nan 8.370 nan 0.000 0.431 272 W N 1.023 122.448 121.300 0.207 0.000 2.359 272 W HA 0.531 5.191 4.660 0.000 0.000 0.344 272 W C 0.843 177.497 176.519 0.225 0.000 1.170 272 W CA -0.072 57.422 57.345 0.248 0.000 1.296 272 W CB 0.654 30.251 29.460 0.227 0.000 1.197 272 W HN -0.363 nan 8.180 nan 0.000 0.618 273 T N 2.990 117.826 114.554 0.470 0.000 2.795 273 T HA 0.321 4.671 4.350 0.000 0.000 0.282 273 T C -1.142 173.862 174.700 0.508 0.000 0.980 273 T CA -0.418 61.931 62.100 0.415 0.000 1.012 273 T CB 0.342 69.408 68.868 0.330 0.000 0.936 273 T HN 0.138 nan 8.240 nan 0.000 0.457 274 F N 4.473 124.601 119.950 0.297 0.000 2.411 274 F HA 0.646 5.173 4.527 0.000 0.000 0.350 274 F C -1.030 174.923 175.800 0.255 0.000 1.114 274 F CA -1.315 56.834 58.000 0.248 0.000 1.135 274 F CB 0.400 39.474 39.000 0.123 0.000 1.120 274 F HN 0.506 nan 8.300 nan 0.000 0.495 275 F N 6.154 125.709 119.950 -0.658 0.000 2.787 275 F HA 0.257 4.785 4.527 0.000 0.000 0.340 275 F C -0.516 174.904 175.800 -0.634 0.000 1.232 275 F CA -0.685 56.931 58.000 -0.640 0.000 1.051 275 F CB 1.005 39.554 39.000 -0.752 0.000 1.330 275 F HN 0.658 nan 8.300 nan 0.000 0.522 276 Q N 4.572 123.655 119.800 -1.196 0.000 2.452 276 Q HA -0.215 4.125 4.340 0.000 0.000 0.318 276 Q C 1.083 176.756 176.000 -0.545 0.000 1.386 276 Q CA 1.213 56.523 55.803 -0.821 0.000 0.872 276 Q CB -1.550 26.653 28.738 -0.890 0.000 1.151 276 Q HN 1.572 nan 8.270 nan 0.000 0.417 277 G N -0.932 107.445 108.800 -0.706 0.000 2.179 277 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 277 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 277 G C 0.007 174.749 174.900 -0.264 0.000 0.977 277 G CA 0.313 45.237 45.100 -0.295 0.000 0.641 277 G HN 0.437 nan 8.290 nan 0.000 0.533 278 N N -0.825 117.637 118.700 -0.397 0.000 2.381 278 N HA 0.631 5.372 4.740 0.000 0.000 0.294 278 N C -0.645 174.780 175.510 -0.140 0.000 1.216 278 N CA 0.098 53.022 53.050 -0.209 0.000 0.803 278 N CB 1.850 40.207 38.487 -0.216 0.000 1.372 278 N HN 0.171 nan 8.380 nan 0.000 0.500 279 c N 1.518 120.079 118.600 -0.064 0.000 2.351 279 c HA 0.586 5.156 4.570 0.000 0.000 0.326 279 c C -0.733 173.477 174.090 0.200 0.000 1.272 279 c CA -0.788 55.688 56.329 0.246 0.000 1.650 279 c CB -1.032 41.685 42.510 0.345 0.000 2.257 279 c HN 0.562 nan 8.230 nan 0.000 0.505 280 Y N 1.110 121.657 120.300 0.412 0.000 2.485 280 Y HA 0.633 5.183 4.550 0.000 0.000 0.345 280 Y C -0.347 175.510 175.900 -0.072 0.000 0.998 280 Y CA -1.001 57.211 58.100 0.187 0.000 1.059 280 Y CB 1.247 39.770 38.460 0.105 0.000 1.234 280 Y HN 0.656 nan 8.280 nan 0.000 0.461 281 F N 3.655 123.291 119.950 -0.523 0.000 2.477 281 F HA 0.638 5.165 4.527 0.000 0.000 0.335 281 F C -1.315 174.159 175.800 -0.545 0.000 1.130 281 F CA -1.438 56.003 58.000 -0.931 0.000 0.948 281 F CB 1.017 38.941 39.000 -1.793 0.000 1.154 281 F HN 0.434 nan 8.300 nan 0.000 0.439 282 M N 5.915 124.860 119.600 -1.092 0.000 2.055 282 M HA 0.269 4.749 4.480 0.000 0.000 0.347 282 M C 0.146 175.579 176.300 -1.446 0.000 1.123 282 M CA -0.205 54.511 55.300 -0.975 0.000 1.035 282 M CB 0.995 33.218 32.600 -0.628 0.000 1.484 282 M HN 0.663 nan 8.290 nan 0.000 0.428 283 S N 1.970 116.732 115.700 -1.564 0.000 2.560 283 S HA 0.092 4.562 4.470 0.000 0.000 0.276 283 S C 0.715 174.935 174.600 -0.634 0.000 1.350 283 S CA -0.335 57.029 58.200 -1.394 0.000 1.024 283 S CB 0.463 62.435 63.200 -2.047 0.000 0.864 283 S HN 0.739 nan 8.310 nan 0.000 0.536 284 N N 0.364 118.879 118.700 -0.308 0.000 2.204 284 N HA 0.189 4.929 4.740 0.000 0.000 0.219 284 N C -0.565 175.032 175.510 0.145 0.000 1.151 284 N CA 0.239 53.261 53.050 -0.045 0.000 0.867 284 N CB 0.440 38.910 38.487 -0.027 0.000 1.043 284 N HN 0.820 nan 8.380 nan 0.000 0.516 285 S N -1.169 114.580 115.700 0.080 0.000 2.638 285 S HA 0.504 4.974 4.470 0.000 0.000 0.274 285 S C -0.815 173.767 174.600 -0.029 0.000 1.157 285 S CA -0.833 57.403 58.200 0.060 0.000 0.826 285 S CB 2.392 65.703 63.200 0.185 0.000 1.139 285 S HN -0.002 nan 8.310 nan 0.000 0.474 286 Q N 0.134 119.873 119.800 -0.102 0.000 2.248 286 Q HA 0.754 5.094 4.340 0.000 0.000 0.263 286 Q C -0.592 175.537 176.000 0.215 0.000 1.007 286 Q CA -0.980 54.801 55.803 -0.037 0.000 0.877 286 Q CB 1.649 30.210 28.738 -0.295 0.000 1.315 286 Q HN 0.623 nan 8.270 nan 0.000 0.454 287 R N 0.260 120.919 120.500 0.265 0.000 2.728 287 R HA 0.207 4.547 4.340 0.000 0.000 0.274 287 R C -1.143 175.362 176.300 0.343 0.000 1.030 287 R CA -0.914 55.289 56.100 0.170 0.000 0.876 287 R CB 1.009 31.252 30.300 -0.094 0.000 1.259 287 R HN 0.803 nan 8.270 nan 0.000 0.468 288 N N -0.817 118.024 118.700 0.236 0.000 2.347 288 N HA 0.005 4.745 4.740 0.000 0.000 0.253 288 N C 0.521 176.081 175.510 0.083 0.000 1.274 288 N CA -0.534 52.711 53.050 0.325 0.000 0.941 288 N CB 0.381 38.989 38.487 0.202 0.000 1.200 288 N HN 0.635 nan 8.380 nan 0.000 0.514 289 W N -0.234 120.746 121.300 -0.533 0.000 2.333 289 W HA -0.144 4.516 4.660 0.000 0.000 0.316 289 W C 1.900 178.080 176.519 -0.566 0.000 1.215 289 W CA 1.880 58.591 57.345 -1.057 0.000 1.278 289 W CB -0.571 28.086 29.460 -1.338 0.000 1.154 289 W HN 0.711 nan 8.180 nan 0.000 0.486 290 H N -0.645 118.344 119.070 -0.136 0.000 2.387 290 H HA -0.154 4.402 4.556 0.000 0.000 0.299 290 H C 1.710 176.859 175.328 -0.298 0.000 1.090 290 H CA 2.125 58.050 56.048 -0.204 0.000 1.332 290 H CB -0.469 29.275 29.762 -0.030 0.000 1.386 290 H HN 0.028 nan 8.280 nan 0.000 0.516 291 D N -0.572 119.750 120.400 -0.129 0.000 2.224 291 D HA -0.063 4.577 4.640 0.000 0.000 0.205 291 D C 2.022 178.069 176.300 -0.422 0.000 0.965 291 D CA 0.798 54.676 54.000 -0.204 0.000 0.852 291 D CB -0.116 40.605 40.800 -0.132 0.000 0.947 291 D HN 0.239 nan 8.370 nan 0.000 0.494 292 S N -0.240 115.134 115.700 -0.544 0.000 2.371 292 S HA -0.063 4.407 4.470 0.000 0.000 0.224 292 S C 2.299 176.496 174.600 -0.671 0.000 1.029 292 S CA 0.287 57.987 58.200 -0.834 0.000 0.978 292 S CB -0.044 62.837 63.200 -0.531 0.000 0.833 292 S HN 0.081 nan 8.310 nan 0.000 0.466 293 V N 2.571 122.091 119.914 -0.656 0.000 2.332 293 V HA -0.208 3.912 4.120 0.000 0.000 0.248 293 V C 2.844 178.756 176.094 -0.302 0.000 1.055 293 V CA 2.195 64.177 62.300 -0.530 0.000 1.038 293 V CB -1.507 29.910 31.823 -0.676 0.000 0.651 293 V HN 0.747 nan 8.190 nan 0.000 0.450 294 T N -1.404 112.988 114.554 -0.270 0.000 2.904 294 T HA -0.023 4.327 4.350 0.000 0.000 0.267 294 T C 1.940 176.555 174.700 -0.142 0.000 1.059 294 T CA 1.170 63.174 62.100 -0.161 0.000 1.137 294 T CB -0.385 68.410 68.868 -0.122 0.000 0.879 294 T HN 0.457 nan 8.240 nan 0.000 0.467 295 A N 0.900 123.578 122.820 -0.236 0.000 1.902 295 A HA -0.058 4.262 4.320 0.000 0.000 0.217 295 A C 2.711 180.302 177.584 0.011 0.000 1.181 295 A CA 1.553 53.495 52.037 -0.159 0.000 0.623 295 A CB -1.457 17.283 19.000 -0.433 0.000 0.818 295 A HN 0.706 nan 8.150 nan 0.000 0.443 296 C N -0.930 118.371 119.300 0.001 0.000 2.440 296 C HA -0.094 4.366 4.460 0.000 0.000 0.278 296 C C 2.841 177.889 174.990 0.097 0.000 1.295 296 C CA 1.074 60.173 59.018 0.135 0.000 1.738 296 C CB -1.441 26.378 27.740 0.131 0.000 1.987 296 C HN 0.684 nan 8.230 nan 0.000 0.492 297 Q N 0.647 120.462 119.800 0.025 0.000 2.167 297 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 297 Q C 1.810 177.829 176.000 0.032 0.000 0.970 297 Q CA 1.150 56.967 55.803 0.024 0.000 0.855 297 Q CB -0.214 28.520 28.738 -0.008 0.000 0.911 297 Q HN 0.713 nan 8.270 nan 0.000 0.438 298 E N 0.285 120.503 120.200 0.029 0.000 2.478 298 E HA -0.086 4.264 4.350 0.000 0.000 0.198 298 E C 0.913 177.542 176.600 0.049 0.000 1.046 298 E CA 0.912 57.330 56.400 0.031 0.000 0.870 298 E CB 0.316 30.030 29.700 0.024 0.000 0.818 298 E HN 0.257 nan 8.360 nan 0.000 0.527 299 V N -2.453 117.511 119.914 0.084 0.000 2.988 299 V HA 0.313 4.433 4.120 0.000 0.000 0.356 299 V C 0.082 176.223 176.094 0.078 0.000 1.380 299 V CA -0.713 61.644 62.300 0.094 0.000 1.184 299 V CB -0.478 31.463 31.823 0.197 0.000 1.204 299 V HN 0.131 nan 8.190 nan 0.000 0.530 300 R N -0.164 120.370 120.500 0.058 0.000 3.422 300 R HA -0.156 4.184 4.340 0.000 0.000 0.267 300 R C 0.362 176.707 176.300 0.074 0.000 1.074 300 R CA 0.829 56.954 56.100 0.042 0.000 0.718 300 R CB -1.969 28.332 30.300 0.003 0.000 1.157 300 R HN 1.025 nan 8.270 nan 0.000 0.440 301 A N 0.286 123.185 122.820 0.130 0.000 2.539 301 A HA 0.768 5.088 4.320 0.000 0.000 0.272 301 A C -1.012 176.651 177.584 0.132 0.000 1.286 301 A CA -0.506 51.637 52.037 0.177 0.000 0.792 301 A CB 1.778 20.994 19.000 0.360 0.000 1.355 301 A HN 0.202 nan 8.150 nan 0.000 0.472 302 Q N -0.035 119.849 119.800 0.140 0.000 2.340 302 Q HA 0.472 4.812 4.340 0.000 0.000 0.276 302 Q C -1.671 174.411 176.000 0.136 0.000 1.048 302 Q CA -0.655 55.211 55.803 0.105 0.000 0.832 302 Q CB 1.753 30.543 28.738 0.088 0.000 1.373 302 Q HN 0.785 nan 8.270 nan 0.000 0.409 303 L N 4.011 125.292 121.223 0.096 0.000 2.628 303 L HA 0.026 4.367 4.340 0.000 0.000 0.274 303 L C 0.236 177.237 176.870 0.219 0.000 1.209 303 L CA 0.230 55.153 54.840 0.139 0.000 0.930 303 L CB 0.639 42.675 42.059 -0.039 0.000 1.183 303 L HN 0.638 nan 8.230 nan 0.000 0.492 304 V N 7.132 127.213 119.914 0.277 0.000 2.703 304 V HA -0.136 3.984 4.120 0.000 0.000 0.300 304 V C 0.179 176.440 176.094 0.279 0.000 1.063 304 V CA 0.352 62.822 62.300 0.284 0.000 1.240 304 V CB 0.632 32.675 31.823 0.368 0.000 0.845 304 V HN 0.431 nan 8.190 nan 0.000 0.476 305 V N 9.285 129.268 119.914 0.116 0.000 2.328 305 V HA 0.387 4.507 4.120 0.000 0.000 0.278 305 V C 0.355 176.172 176.094 -0.463 0.000 1.021 305 V CA -0.458 61.732 62.300 -0.183 0.000 0.838 305 V CB 1.406 33.177 31.823 -0.087 0.000 0.999 305 V HN 0.714 nan 8.190 nan 0.000 0.447 306 I N 6.099 126.118 120.570 -0.917 0.000 2.416 306 I HA 0.256 4.426 4.170 0.000 0.000 0.288 306 I C 1.119 177.050 176.117 -0.310 0.000 1.051 306 I CA -0.163 60.880 61.300 -0.428 0.000 1.375 306 I CB 0.849 38.723 38.000 -0.211 0.000 1.407 306 I HN 0.560 nan 8.210 nan 0.000 0.516 307 K N 3.560 123.941 120.400 -0.030 0.000 2.335 307 K HA 0.154 4.474 4.320 0.000 0.000 0.195 307 K C 0.618 177.414 176.600 0.328 0.000 1.058 307 K CA 0.548 56.898 56.287 0.104 0.000 0.988 307 K CB 0.494 33.015 32.500 0.036 0.000 0.880 307 K HN 0.791 nan 8.250 nan 0.000 0.513 308 T N -3.836 110.899 114.554 0.302 0.000 2.883 308 T HA 0.612 4.962 4.350 0.000 0.000 0.296 308 T C 1.020 175.859 174.700 0.232 0.000 1.117 308 T CA -0.311 61.993 62.100 0.340 0.000 1.006 308 T CB 2.067 71.051 68.868 0.193 0.000 1.191 308 T HN -0.085 nan 8.240 nan 0.000 0.508 309 A N 0.366 123.356 122.820 0.284 0.000 1.933 309 A HA -0.042 4.278 4.320 0.000 0.000 0.218 309 A C 2.143 179.760 177.584 0.054 0.000 1.175 309 A CA 2.077 54.211 52.037 0.161 0.000 0.628 309 A CB -1.136 18.036 19.000 0.287 0.000 0.814 309 A HN 1.035 nan 8.150 nan 0.000 0.444 310 E N -0.274 119.997 120.200 0.117 0.000 2.110 310 E HA -0.242 4.108 4.350 0.000 0.000 0.193 310 E C 1.998 178.703 176.600 0.175 0.000 0.988 310 E CA 1.390 57.876 56.400 0.143 0.000 0.804 310 E CB -0.162 29.637 29.700 0.163 0.000 0.745 310 E HN 0.751 nan 8.360 nan 0.000 0.458 311 E N -0.052 120.257 120.200 0.182 0.000 2.047 311 E HA -0.297 4.053 4.350 0.000 0.000 0.191 311 E C 2.147 178.737 176.600 -0.016 0.000 0.987 311 E CA 1.398 57.902 56.400 0.172 0.000 0.799 311 E CB -0.066 29.755 29.700 0.202 0.000 0.752 311 E HN 0.181 nan 8.360 nan 0.000 0.449 312 Q N 1.207 120.951 119.800 -0.094 0.000 2.061 312 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 312 Q C 1.714 177.598 176.000 -0.194 0.000 0.984 312 Q CA 2.219 57.909 55.803 -0.188 0.000 0.846 312 Q CB -0.437 27.920 28.738 -0.635 0.000 0.902 312 Q HN 0.252 nan 8.270 nan 0.000 0.421 313 N N -0.644 117.941 118.700 -0.192 0.000 2.166 313 N HA -0.139 4.601 4.740 0.000 0.000 0.186 313 N C 1.602 177.011 175.510 -0.168 0.000 1.019 313 N CA 1.347 54.311 53.050 -0.144 0.000 0.856 313 N CB -0.356 38.099 38.487 -0.054 0.000 0.993 313 N HN 0.370 nan 8.380 nan 0.000 0.426 314 F N 1.911 121.647 119.950 -0.356 0.000 2.113 314 F HA -0.071 4.456 4.527 0.000 0.000 0.297 314 F C 2.194 177.644 175.800 -0.584 0.000 1.103 314 F CA 1.020 58.682 58.000 -0.563 0.000 1.248 314 F CB -0.211 38.111 39.000 -1.129 0.000 0.999 314 F HN -0.101 nan 8.300 nan 0.000 0.475 315 L N -0.022 120.827 121.223 -0.624 0.000 2.046 315 L HA -0.223 4.117 4.340 0.000 0.000 0.208 315 L C 2.519 178.881 176.870 -0.847 0.000 1.077 315 L CA 1.557 55.914 54.840 -0.805 0.000 0.747 315 L CB -0.913 40.765 42.059 -0.636 0.000 0.896 315 L HN 0.217 nan 8.230 nan 0.000 0.432 316 Q N 0.362 119.852 119.800 -0.517 0.000 2.135 316 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 316 Q C 2.171 177.955 176.000 -0.359 0.000 0.981 316 Q CA 1.640 57.260 55.803 -0.305 0.000 0.856 316 Q CB -0.266 28.442 28.738 -0.051 0.000 0.902 316 Q HN 0.446 nan 8.270 nan 0.000 0.425 317 L N -0.393 120.586 121.223 -0.406 0.000 2.056 317 L HA -0.216 4.124 4.340 0.000 0.000 0.207 317 L C 2.028 178.622 176.870 -0.460 0.000 1.078 317 L CA 1.335 55.950 54.840 -0.376 0.000 0.749 317 L CB -0.313 41.530 42.059 -0.359 0.000 0.901 317 L HN 0.368 nan 8.230 nan 0.000 0.433 318 Q N -0.467 118.941 119.800 -0.653 0.000 2.050 318 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 318 Q C 2.125 177.817 176.000 -0.513 0.000 0.980 318 Q CA 2.326 57.754 55.803 -0.625 0.000 0.840 318 Q CB -1.105 27.157 28.738 -0.792 0.000 0.898 318 Q HN 0.642 nan 8.270 nan 0.000 0.424 319 T N -1.633 112.584 114.554 -0.562 0.000 2.821 319 T HA -0.082 4.268 4.350 0.000 0.000 0.267 319 T C 2.130 176.601 174.700 -0.381 0.000 1.046 319 T CA 1.583 63.395 62.100 -0.480 0.000 1.139 319 T CB -0.311 68.243 68.868 -0.524 0.000 0.871 319 T HN 0.184 nan 8.240 nan 0.000 0.454 320 S N 1.210 116.706 115.700 -0.340 0.000 2.356 320 S HA -0.093 4.377 4.470 0.000 0.000 0.223 320 S C 2.353 176.805 174.600 -0.247 0.000 1.032 320 S CA 0.893 58.933 58.200 -0.266 0.000 1.005 320 S CB -0.382 62.690 63.200 -0.213 0.000 0.867 320 S HN 0.570 nan 8.310 nan 0.000 0.449 321 R N 0.715 121.061 120.500 -0.258 0.000 2.148 321 R HA -0.008 4.332 4.340 0.000 0.000 0.227 321 R C 2.462 178.627 176.300 -0.224 0.000 1.103 321 R CA 1.441 57.409 56.100 -0.220 0.000 0.983 321 R CB -0.346 29.821 30.300 -0.221 0.000 0.874 321 R HN 0.618 nan 8.270 nan 0.000 0.451 322 S N 0.489 116.023 115.700 -0.276 0.000 2.593 322 S HA -0.004 4.466 4.470 0.000 0.000 0.217 322 S C 0.356 174.792 174.600 -0.273 0.000 0.966 322 S CA -0.195 57.833 58.200 -0.287 0.000 0.914 322 S CB -0.061 62.921 63.200 -0.363 0.000 0.776 322 S HN 0.260 nan 8.310 nan 0.000 0.523 323 N N 1.427 119.975 118.700 -0.254 0.000 2.721 323 N HA -0.154 4.586 4.740 0.000 0.000 0.249 323 N C -0.782 174.590 175.510 -0.231 0.000 1.072 323 N CA 0.899 53.816 53.050 -0.223 0.000 0.710 323 N CB -1.167 37.241 38.487 -0.131 0.000 0.993 323 N HN 0.674 nan 8.380 nan 0.000 0.547 324 R N -0.196 120.110 120.500 -0.324 0.000 2.513 324 R HA 0.375 4.715 4.340 0.000 0.000 0.301 324 R C -0.421 175.747 176.300 -0.220 0.000 0.968 324 R CA -0.625 55.331 56.100 -0.240 0.000 0.872 324 R CB 0.824 30.810 30.300 -0.523 0.000 1.177 324 R HN -0.089 nan 8.270 nan 0.000 0.444 325 F N 1.319 121.281 119.950 0.019 0.000 2.467 325 F HA 0.198 4.725 4.527 0.000 0.000 0.362 325 F C 0.566 176.359 175.800 -0.012 0.000 1.090 325 F CA 0.354 58.349 58.000 -0.008 0.000 1.202 325 F CB 1.124 40.086 39.000 -0.064 0.000 1.113 325 F HN 0.299 nan 8.300 nan 0.000 0.541 326 S N 2.301 118.078 115.700 0.128 0.000 2.536 326 S HA 0.437 4.907 4.470 0.000 0.000 0.287 326 S C -1.101 173.659 174.600 0.266 0.000 1.101 326 S CA -1.059 57.236 58.200 0.157 0.000 0.950 326 S CB 0.985 64.272 63.200 0.144 0.000 1.056 326 S HN 0.546 nan 8.310 nan 0.000 0.481 327 W N 3.098 124.634 121.300 0.394 0.000 2.161 327 W HA 0.565 5.225 4.660 0.000 0.000 0.344 327 W C 0.472 177.198 176.519 0.345 0.000 1.262 327 W CA -0.854 56.712 57.345 0.367 0.000 1.270 327 W CB 0.567 30.265 29.460 0.397 0.000 1.126 327 W HN 0.555 nan 8.180 nan 0.000 0.598 328 M N 0.689 120.636 119.600 0.578 0.000 2.619 328 M HA 0.658 5.138 4.480 0.000 0.000 0.297 328 M C 0.355 176.942 176.300 0.478 0.000 1.229 328 M CA -0.904 54.636 55.300 0.401 0.000 0.860 328 M CB 1.697 34.313 32.600 0.026 0.000 1.741 328 M HN 0.500 nan 8.290 nan 0.000 0.462 329 G N 1.931 111.020 108.800 0.480 0.000 3.353 329 G HA2 0.409 4.369 3.960 0.000 0.000 0.247 329 G HA3 0.409 4.369 3.960 0.000 0.000 0.247 329 G C -0.991 174.225 174.900 0.527 0.000 1.025 329 G CA 0.005 45.412 45.100 0.511 0.000 1.863 329 G HN 0.487 nan 8.290 nan 0.000 0.635 330 L N 1.340 122.731 121.223 0.281 0.000 2.410 330 L HA 0.799 5.139 4.340 0.000 0.000 0.270 330 L C -0.267 176.585 176.870 -0.029 0.000 0.983 330 L CA -0.666 54.079 54.840 -0.158 0.000 0.822 330 L CB 2.239 43.794 42.059 -0.841 0.000 1.285 330 L HN 0.203 nan 8.230 nan 0.000 0.409 331 S N 1.512 117.181 115.700 -0.051 0.000 2.588 331 S HA 0.579 5.049 4.470 0.000 0.000 0.269 331 S C -1.221 173.018 174.600 -0.602 0.000 1.157 331 S CA -0.362 57.624 58.200 -0.357 0.000 0.824 331 S CB 1.678 64.352 63.200 -0.877 0.000 1.126 331 S HN 0.686 nan 8.310 nan 0.000 0.464 332 D N 0.902 120.630 120.400 -1.120 0.000 2.891 332 D HA 0.238 4.879 4.640 0.000 0.000 0.312 332 D C 0.880 176.805 176.300 -0.625 0.000 1.354 332 D CA -0.471 52.890 54.000 -1.066 0.000 0.838 332 D CB -0.329 39.390 40.800 -1.800 0.000 1.117 332 D HN 0.457 nan 8.370 nan 0.000 0.473 333 L N 0.059 120.998 121.223 -0.473 0.000 2.027 333 L HA -0.121 4.219 4.340 0.000 0.000 0.206 333 L C 2.166 178.918 176.870 -0.197 0.000 1.074 333 L CA 0.923 55.582 54.840 -0.303 0.000 0.745 333 L CB -0.379 41.530 42.059 -0.250 0.000 0.898 333 L HN 0.082 nan 8.230 nan 0.000 0.433 334 N N -0.184 118.418 118.700 -0.165 0.000 2.120 334 N HA -0.181 4.560 4.740 0.000 0.000 0.188 334 N C 0.824 176.263 175.510 -0.118 0.000 1.024 334 N CA 1.081 54.068 53.050 -0.104 0.000 0.852 334 N CB 0.003 38.448 38.487 -0.070 0.000 1.003 334 N HN 0.373 nan 8.380 nan 0.000 0.424 335 Q N 0.762 120.462 119.800 -0.167 0.000 2.374 335 Q HA 0.117 4.457 4.340 0.000 0.000 0.250 335 Q C -1.583 174.281 176.000 -0.226 0.000 0.918 335 Q CA -0.486 55.224 55.803 -0.156 0.000 0.778 335 Q CB 1.357 30.030 28.738 -0.109 0.000 1.328 335 Q HN -0.089 nan 8.270 nan 0.000 0.445 336 E N 1.955 122.027 120.200 -0.213 0.000 2.653 336 E HA 0.054 4.404 4.350 0.000 0.000 0.264 336 E C 1.095 177.555 176.600 -0.233 0.000 0.949 336 E CA 2.580 58.833 56.400 -0.246 0.000 0.953 336 E CB 0.181 29.787 29.700 -0.158 0.000 0.925 336 E HN 0.834 nan 8.360 nan 0.000 0.475 337 G N 3.332 111.953 108.800 -0.298 0.000 2.347 337 G HA2 -0.297 3.663 3.960 0.000 0.000 0.247 337 G HA3 -0.297 3.663 3.960 0.000 0.000 0.247 337 G C 0.504 175.306 174.900 -0.165 0.000 1.037 337 G CA 0.534 45.538 45.100 -0.161 0.000 0.622 337 G HN 0.670 nan 8.290 nan 0.000 0.521 338 T N 1.642 116.040 114.554 -0.260 0.000 2.875 338 T HA 0.435 4.785 4.350 0.000 0.000 0.307 338 T C -0.178 174.373 174.700 -0.248 0.000 1.013 338 T CA -0.297 61.717 62.100 -0.143 0.000 0.970 338 T CB 0.059 68.870 68.868 -0.095 0.000 0.986 338 T HN 0.314 nan 8.240 nan 0.000 0.536 339 W N 2.839 124.145 121.300 0.011 0.000 2.266 339 W HA 0.425 5.085 4.660 0.000 0.000 0.317 339 W C 0.700 177.190 176.519 -0.049 0.000 1.310 339 W CA -0.462 56.875 57.345 -0.013 0.000 1.207 339 W CB 0.490 30.003 29.460 0.090 0.000 1.199 339 W HN 0.470 nan 8.180 nan 0.000 0.544 340 Q N 2.836 122.671 119.800 0.059 0.000 2.345 340 Q HA 0.334 4.674 4.340 0.000 0.000 0.275 340 Q C -1.356 174.653 176.000 0.016 0.000 1.063 340 Q CA -0.857 54.976 55.803 0.051 0.000 0.819 340 Q CB 1.480 30.256 28.738 0.063 0.000 1.356 340 Q HN 0.524 nan 8.270 nan 0.000 0.418 341 W N 2.349 123.771 121.300 0.203 0.000 2.237 341 W HA 0.200 4.860 4.660 0.000 0.000 0.335 341 W C 1.613 178.236 176.519 0.175 0.000 1.230 341 W CA -0.467 56.996 57.345 0.197 0.000 1.253 341 W CB 0.921 30.491 29.460 0.184 0.000 1.129 341 W HN 0.559 nan 8.180 nan 0.000 0.590 342 V N -0.259 119.918 119.914 0.438 0.000 3.140 342 V HA -0.224 3.896 4.120 0.000 0.000 0.269 342 V C 1.009 177.235 176.094 0.220 0.000 1.149 342 V CA 2.027 64.501 62.300 0.289 0.000 1.162 342 V CB -0.865 31.088 31.823 0.217 0.000 0.756 342 V HN 0.713 nan 8.190 nan 0.000 0.523 343 D N -0.535 120.016 120.400 0.252 0.000 2.368 343 D HA 0.297 4.937 4.640 0.000 0.000 0.218 343 D C 1.548 177.948 176.300 0.167 0.000 1.112 343 D CA 0.547 54.651 54.000 0.173 0.000 0.834 343 D CB 0.463 41.349 40.800 0.144 0.000 0.953 343 D HN 0.713 nan 8.370 nan 0.000 0.505 344 G N 0.822 109.740 108.800 0.196 0.000 2.299 344 G HA2 -0.309 3.651 3.960 0.000 0.000 0.237 344 G HA3 -0.309 3.651 3.960 0.000 0.000 0.237 344 G C 0.465 175.482 174.900 0.195 0.000 1.027 344 G CA 0.311 45.509 45.100 0.164 0.000 0.619 344 G HN 0.829 nan 8.290 nan 0.000 0.513 345 S N 2.542 118.392 115.700 0.250 0.000 2.562 345 S HA 0.589 5.059 4.470 0.000 0.000 0.281 345 S C -1.597 173.236 174.600 0.388 0.000 1.333 345 S CA -0.342 58.026 58.200 0.280 0.000 1.052 345 S CB 2.023 65.375 63.200 0.253 0.000 0.884 345 S HN 0.564 nan 8.310 nan 0.000 0.506 346 P HA 0.244 nan 4.420 nan 0.000 0.276 346 P C -0.669 176.862 177.300 0.386 0.000 1.252 346 P CA -0.823 62.443 63.100 0.277 0.000 0.802 346 P CB 0.539 32.350 31.700 0.185 0.000 1.035 347 L N 1.802 123.223 121.223 0.330 0.000 2.315 347 L HA 0.197 4.538 4.340 0.000 0.000 0.283 347 L C 0.538 177.591 176.870 0.305 0.000 1.089 347 L CA 0.131 55.221 54.840 0.416 0.000 0.833 347 L CB -0.315 41.969 42.059 0.375 0.000 1.170 347 L HN 0.430 nan 8.230 nan 0.000 0.442 348 S N 5.116 120.939 115.700 0.205 0.000 2.576 348 S HA 0.378 4.848 4.470 0.000 0.000 0.276 348 S C -1.697 172.940 174.600 0.061 0.000 1.339 348 S CA -0.807 57.408 58.200 0.026 0.000 1.039 348 S CB 0.819 63.892 63.200 -0.212 0.000 0.902 348 S HN 0.637 nan 8.310 nan 0.000 0.516 349 P HA -0.103 nan 4.420 nan 0.000 0.219 349 P C 1.484 178.813 177.300 0.048 0.000 1.146 349 P CA 1.441 64.583 63.100 0.070 0.000 0.808 349 P CB -0.171 31.555 31.700 0.045 0.000 0.779 350 S N -2.424 113.273 115.700 -0.005 0.000 2.603 350 S HA -0.013 4.457 4.470 0.000 0.000 0.229 350 S C 1.479 176.202 174.600 0.206 0.000 0.972 350 S CA 0.572 58.787 58.200 0.025 0.000 0.935 350 S CB -1.438 61.752 63.200 -0.016 0.000 0.769 350 S HN 0.205 nan 8.310 nan 0.000 0.536 351 F N 0.577 120.543 119.950 0.026 0.000 2.704 351 F HA 0.226 4.753 4.527 0.000 0.000 0.304 351 F C 2.196 177.826 175.800 -0.284 0.000 1.094 351 F CA -0.740 57.252 58.000 -0.013 0.000 1.275 351 F CB 0.212 39.421 39.000 0.349 0.000 1.073 351 F HN 0.166 nan 8.300 nan 0.000 0.586 352 Q N 1.267 121.105 119.800 0.064 0.000 2.297 352 Q HA -0.189 4.152 4.340 0.000 0.000 0.208 352 Q C 1.975 177.924 176.000 -0.084 0.000 0.981 352 Q CA 1.194 57.059 55.803 0.103 0.000 0.876 352 Q CB -0.476 28.354 28.738 0.152 0.000 0.921 352 Q HN 0.595 nan 8.270 nan 0.000 0.446 353 R N -1.174 119.114 120.500 -0.355 0.000 2.237 353 R HA -0.084 4.256 4.340 0.000 0.000 0.219 353 R C 1.465 177.398 176.300 -0.612 0.000 1.080 353 R CA 1.045 56.877 56.100 -0.447 0.000 0.995 353 R CB -0.636 29.364 30.300 -0.500 0.000 0.875 353 R HN 0.265 nan 8.270 nan 0.000 0.462 354 Y N -0.111 119.824 120.300 -0.607 0.000 2.457 354 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 354 Y C 0.521 175.913 175.900 -0.846 0.000 1.125 354 Y CA -0.585 56.909 58.100 -1.010 0.000 1.254 354 Y CB -0.096 37.171 38.460 -1.988 0.000 1.012 354 Y HN 0.004 nan 8.280 nan 0.000 0.555 355 W N 2.341 123.408 121.300 -0.388 0.000 2.209 355 W HA -0.018 4.642 4.660 0.000 0.000 0.344 355 W C 0.458 176.921 176.519 -0.094 0.000 1.285 355 W CA -0.497 56.764 57.345 -0.139 0.000 1.267 355 W CB 0.202 29.596 29.460 -0.110 0.000 1.167 355 W HN -0.060 nan 8.180 nan 0.000 0.574 356 N N 1.035 119.893 118.700 0.264 0.000 2.399 356 N HA 0.053 4.793 4.740 0.000 0.000 0.250 356 N C -0.331 175.248 175.510 0.115 0.000 1.272 356 N CA -0.165 52.973 53.050 0.147 0.000 0.928 356 N CB 0.444 39.023 38.487 0.154 0.000 1.158 356 N HN 0.241 nan 8.380 nan 0.000 0.463 357 S N 0.025 115.765 115.700 0.067 0.000 2.575 357 S HA 0.252 4.722 4.470 0.000 0.000 0.295 357 S C 1.385 176.008 174.600 0.037 0.000 1.267 357 S CA 0.618 58.843 58.200 0.041 0.000 1.074 357 S CB -0.045 63.171 63.200 0.028 0.000 0.829 357 S HN 0.789 nan 8.310 nan 0.000 0.497 358 G N 2.323 111.131 108.800 0.014 0.000 2.176 358 G HA2 -0.188 3.772 3.960 0.000 0.000 0.253 358 G HA3 -0.188 3.772 3.960 0.000 0.000 0.253 358 G C -0.197 174.683 174.900 -0.032 0.000 0.979 358 G CA -0.134 44.963 45.100 -0.006 0.000 0.641 358 G HN 0.608 nan 8.290 nan 0.000 0.530 359 E N 0.940 121.123 120.200 -0.028 0.000 2.222 359 E HA 0.516 4.866 4.350 0.000 0.000 0.267 359 E C -2.580 173.753 176.600 -0.444 0.000 0.963 359 E CA -2.004 54.321 56.400 -0.126 0.000 0.837 359 E CB 1.882 31.629 29.700 0.077 0.000 1.183 359 E HN 0.231 nan 8.360 nan 0.000 0.403 360 P HA 0.132 nan 4.420 nan 0.000 0.292 360 P C -0.045 177.105 177.300 -0.250 0.000 1.326 360 P CA -0.350 62.364 63.100 -0.643 0.000 0.787 360 P CB 0.412 31.465 31.700 -1.079 0.000 0.903 361 N N 2.804 121.433 118.700 -0.117 0.000 2.398 361 N HA -0.117 4.623 4.740 0.000 0.000 0.188 361 N C 0.689 176.186 175.510 -0.022 0.000 1.122 361 N CA -0.088 52.929 53.050 -0.056 0.000 0.866 361 N CB -0.955 37.514 38.487 -0.029 0.000 0.970 361 N HN 0.244 nan 8.380 nan 0.000 0.462 362 N N -0.261 118.440 118.700 0.002 0.000 2.696 362 N HA -0.241 4.499 4.740 0.000 0.000 0.249 362 N C -1.075 174.440 175.510 0.009 0.000 1.090 362 N CA 0.801 53.861 53.050 0.018 0.000 0.716 362 N CB -1.697 36.788 38.487 -0.004 0.000 1.020 362 N HN 0.385 nan 8.380 nan 0.000 0.548 363 S N -0.161 115.548 115.700 0.015 0.000 2.589 363 S HA 0.372 4.842 4.470 0.000 0.000 0.306 363 S C 1.347 175.956 174.600 0.015 0.000 1.221 363 S CA 0.882 59.089 58.200 0.012 0.000 1.159 363 S CB -0.798 62.411 63.200 0.016 0.000 0.990 363 S HN 1.091 nan 8.310 nan 0.000 0.514 364 G N 4.207 113.011 108.800 0.006 0.000 2.198 364 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 364 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 364 G C 0.127 175.029 174.900 0.004 0.000 1.042 364 G CA 0.252 45.356 45.100 0.005 0.000 0.791 364 G HN 1.499 nan 8.290 nan 0.000 0.502 365 N N -0.687 118.011 118.700 -0.004 0.000 2.522 365 N HA -0.143 4.597 4.740 0.000 0.000 0.281 365 N C -0.357 175.149 175.510 -0.006 0.000 1.267 365 N CA 1.689 54.729 53.050 -0.017 0.000 0.675 365 N CB -0.837 37.634 38.487 -0.026 0.000 0.890 365 N HN 0.839 nan 8.380 nan 0.000 0.542 366 E N 1.467 121.673 120.200 0.011 0.000 2.145 366 E HA 0.285 4.635 4.350 0.000 0.000 0.270 366 E C -0.631 175.981 176.600 0.021 0.000 0.906 366 E CA -0.753 55.675 56.400 0.047 0.000 0.761 366 E CB 0.978 30.742 29.700 0.107 0.000 1.116 366 E HN 0.313 nan 8.360 nan 0.000 0.408 367 D N 2.012 122.365 120.400 -0.078 0.000 2.571 367 D HA 0.157 4.797 4.640 0.000 0.000 0.239 367 D C -0.678 175.409 176.300 -0.354 0.000 1.267 367 D CA 0.045 53.885 54.000 -0.267 0.000 0.823 367 D CB 0.275 40.865 40.800 -0.351 0.000 1.056 367 D HN 0.224 nan 8.370 nan 0.000 0.494 368 C N 0.973 120.192 119.300 -0.136 0.000 2.698 368 C HA 0.827 5.288 4.460 0.000 0.000 0.309 368 C C 0.302 175.413 174.990 0.202 0.000 1.186 368 C CA -1.087 57.711 59.018 -0.365 0.000 1.474 368 C CB 1.436 28.520 27.740 -1.094 0.000 2.020 368 C HN 0.334 nan 8.230 nan 0.000 0.474 369 A N 2.384 125.313 122.820 0.181 0.000 2.304 369 A HA 0.802 5.122 4.320 0.000 0.000 0.301 369 A C -0.298 177.433 177.584 0.245 0.000 1.132 369 A CA -0.256 51.853 52.037 0.120 0.000 0.819 369 A CB 0.504 19.283 19.000 -0.368 0.000 1.094 369 A HN 0.939 nan 8.150 nan 0.000 0.492 370 E N 0.918 121.178 120.200 0.100 0.000 2.383 370 E HA 0.567 4.917 4.350 0.000 0.000 0.275 370 E C -1.725 174.819 176.600 -0.093 0.000 0.918 370 E CA -0.733 55.708 56.400 0.067 0.000 0.764 370 E CB 1.018 30.729 29.700 0.019 0.000 1.252 370 E HN 0.354 nan 8.360 nan 0.000 0.449 371 F N 1.496 121.448 119.950 0.005 0.000 2.472 371 F HA 0.268 4.795 4.527 0.000 0.000 0.364 371 F C 0.651 176.443 175.800 -0.014 0.000 1.090 371 F CA 0.241 58.247 58.000 0.011 0.000 1.188 371 F CB 1.471 40.430 39.000 -0.069 0.000 1.105 371 F HN 0.357 nan 8.300 nan 0.000 0.536 372 S N 3.163 118.973 115.700 0.183 0.000 2.779 372 S HA 0.615 5.085 4.470 0.000 0.000 0.293 372 S C 0.232 174.853 174.600 0.034 0.000 1.150 372 S CA 0.119 58.384 58.200 0.110 0.000 1.057 372 S CB 0.334 63.759 63.200 0.375 0.000 1.021 372 S HN 1.224 nan 8.310 nan 0.000 0.485 373 G N 4.112 112.811 108.800 -0.167 0.000 2.543 373 G HA2 -0.314 3.646 3.960 0.000 0.000 0.286 373 G HA3 -0.314 3.646 3.960 0.000 0.000 0.286 373 G C 0.882 175.754 174.900 -0.046 0.000 1.153 373 G CA 0.743 45.794 45.100 -0.083 0.000 0.968 373 G HN 1.845 nan 8.290 nan 0.000 0.544 374 S N 0.538 116.238 115.700 -0.000 0.000 2.557 374 S HA 0.607 5.077 4.470 0.000 0.000 0.223 374 S C 0.958 175.580 174.600 0.036 0.000 0.969 374 S CA 0.908 59.109 58.200 0.001 0.000 0.927 374 S CB 0.679 63.872 63.200 -0.011 0.000 0.806 374 S HN 2.141 nan 8.310 nan 0.000 0.489 375 G N -0.010 108.837 108.800 0.079 0.000 2.947 375 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 375 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 375 G C -1.710 173.332 174.900 0.237 0.000 1.243 375 G CA -0.906 44.229 45.100 0.059 0.000 0.802 375 G HN 0.232 nan 8.290 nan 0.000 0.560 376 W N -0.161 121.098 121.300 -0.069 0.000 2.576 376 W HA 0.742 5.402 4.660 0.000 0.000 0.360 376 W C -0.176 176.429 176.519 0.143 0.000 1.109 376 W CA -1.225 56.023 57.345 -0.160 0.000 1.237 376 W CB 1.340 30.406 29.460 -0.657 0.000 1.369 376 W HN 0.559 nan 8.180 nan 0.000 0.609 377 N N 1.036 119.991 118.700 0.425 0.000 2.308 377 N HA 0.165 4.905 4.740 0.000 0.000 0.283 377 N C -1.804 173.958 175.510 0.419 0.000 1.105 377 N CA -0.471 52.833 53.050 0.423 0.000 0.840 377 N CB 1.477 40.138 38.487 0.290 0.000 1.633 377 N HN 0.323 nan 8.380 nan 0.000 0.476 378 D N 1.378 121.990 120.400 0.354 0.000 2.225 378 D HA 0.322 4.962 4.640 0.000 0.000 0.248 378 D C -0.666 175.796 176.300 0.271 0.000 1.096 378 D CA -0.161 54.044 54.000 0.341 0.000 0.863 378 D CB 0.949 41.926 40.800 0.295 0.000 1.156 378 D HN 0.401 nan 8.370 nan 0.000 0.450 379 N N 1.240 120.135 118.700 0.325 0.000 2.629 379 N HA 0.337 5.077 4.740 0.000 0.000 0.279 379 N C -0.806 174.863 175.510 0.265 0.000 1.344 379 N CA -0.698 52.525 53.050 0.288 0.000 0.789 379 N CB 2.117 40.806 38.487 0.337 0.000 1.508 379 N HN 0.270 nan 8.380 nan 0.000 0.516 380 R N 0.129 120.764 120.500 0.226 0.000 2.543 380 R HA 0.118 4.458 4.340 0.000 0.000 0.277 380 R C 1.595 178.012 176.300 0.195 0.000 1.074 380 R CA -0.241 55.951 56.100 0.154 0.000 1.076 380 R CB 0.258 30.631 30.300 0.122 0.000 0.993 380 R HN 0.752 nan 8.270 nan 0.000 0.459 381 C N 0.722 120.048 119.300 0.043 0.000 2.425 381 C HA -0.094 4.367 4.460 0.000 0.000 0.277 381 C C 1.797 176.878 174.990 0.151 0.000 1.280 381 C CA 0.887 59.894 59.018 -0.019 0.000 1.744 381 C CB -0.668 27.086 27.740 0.023 0.000 1.989 381 C HN 0.873 nan 8.230 nan 0.000 0.491 382 D N 1.455 121.952 120.400 0.162 0.000 2.371 382 D HA 0.003 4.643 4.640 0.000 0.000 0.221 382 D C 0.834 177.262 176.300 0.213 0.000 0.986 382 D CA 0.289 54.388 54.000 0.164 0.000 0.899 382 D CB -0.627 40.233 40.800 0.100 0.000 0.902 382 D HN 0.432 nan 8.370 nan 0.000 0.530 383 V N 1.302 121.396 119.914 0.300 0.000 3.051 383 V HA 0.040 4.160 4.120 0.000 0.000 0.306 383 V C 0.404 176.740 176.094 0.403 0.000 1.083 383 V CA -0.052 62.425 62.300 0.295 0.000 1.104 383 V CB 1.278 33.267 31.823 0.276 0.000 1.027 383 V HN 0.097 nan 8.190 nan 0.000 0.483 384 D N 3.027 123.559 120.400 0.220 0.000 2.193 384 D HA 0.458 5.098 4.640 0.000 0.000 0.244 384 D C -0.576 175.738 176.300 0.024 0.000 1.064 384 D CA -0.221 53.898 54.000 0.199 0.000 0.845 384 D CB 1.420 42.275 40.800 0.092 0.000 1.148 384 D HN 0.484 nan 8.370 nan 0.000 0.464 385 N N 0.670 119.365 118.700 -0.009 0.000 2.610 385 N HA 0.229 4.969 4.740 0.000 0.000 0.264 385 N C -0.918 174.570 175.510 -0.037 0.000 1.348 385 N CA -0.520 52.375 53.050 -0.258 0.000 0.819 385 N CB 1.090 39.036 38.487 -0.902 0.000 1.521 385 N HN 0.228 nan 8.380 nan 0.000 0.497 386 Y N -0.130 120.195 120.300 0.042 0.000 2.296 386 Y HA 0.308 4.858 4.550 0.000 0.000 0.343 386 Y C 0.538 176.577 175.900 0.231 0.000 1.292 386 Y CA 0.125 58.271 58.100 0.077 0.000 1.490 386 Y CB 0.554 38.933 38.460 -0.136 0.000 1.359 386 Y HN 0.575 nan 8.280 nan 0.000 0.599 387 W N -0.253 121.166 121.300 0.198 0.000 3.032 387 W HA 0.828 5.488 4.660 0.000 0.000 0.341 387 W C -2.404 174.176 176.519 0.103 0.000 1.202 387 W CA -1.391 56.085 57.345 0.219 0.000 1.132 387 W CB 0.668 30.299 29.460 0.285 0.000 1.465 387 W HN 0.189 nan 8.180 nan 0.000 0.576 388 I N 3.176 123.911 120.570 0.276 0.000 2.499 388 I HA 0.425 4.595 4.170 0.000 0.000 0.288 388 I C -0.361 175.936 176.117 0.299 0.000 1.048 388 I CA -0.797 60.564 61.300 0.102 0.000 1.062 388 I CB 1.401 39.457 38.000 0.094 0.000 1.238 388 I HN 0.755 nan 8.210 nan 0.000 0.426 389 C N 3.541 122.978 119.300 0.228 0.000 2.470 389 C HA 0.833 5.293 4.460 0.000 0.000 0.341 389 C C -0.305 174.777 174.990 0.154 0.000 1.190 389 C CA -0.996 58.174 59.018 0.253 0.000 1.904 389 C CB 1.475 29.404 27.740 0.316 0.000 2.354 389 C HN 0.896 nan 8.230 nan 0.000 0.509 390 K N 1.463 121.948 120.400 0.141 0.000 2.464 390 K HA 0.736 5.056 4.320 0.000 0.000 0.253 390 K C -1.372 175.262 176.600 0.058 0.000 0.933 390 K CA -0.293 55.965 56.287 -0.049 0.000 0.801 390 K CB 1.617 34.005 32.500 -0.187 0.000 1.271 390 K HN 1.064 nan 8.250 nan 0.000 0.430 391 K N 1.912 122.324 120.400 0.019 0.000 2.587 391 K HA 0.460 4.780 4.320 0.000 0.000 0.276 391 K C -3.164 173.419 176.600 -0.028 0.000 0.956 391 K CA -1.897 54.408 56.287 0.029 0.000 0.857 391 K CB 1.733 34.278 32.500 0.074 0.000 1.431 391 K HN 0.215 nan 8.250 nan 0.000 0.420 392 P HA 0.043 nan 4.420 nan 0.000 0.269 392 P C -0.796 176.511 177.300 0.011 0.000 1.209 392 P CA -0.164 62.930 63.100 -0.011 0.000 0.776 392 P CB 0.778 32.485 31.700 0.012 0.000 0.876 393 A N 2.371 125.219 122.820 0.047 0.000 2.407 393 A HA 0.521 4.841 4.320 0.000 0.000 0.248 393 A C 0.361 177.980 177.584 0.058 0.000 1.082 393 A CA 0.092 52.191 52.037 0.105 0.000 0.785 393 A CB -0.293 18.864 19.000 0.261 0.000 1.020 393 A HN 0.571 nan 8.150 nan 0.000 0.489 394 A N 0.515 123.370 122.820 0.059 0.000 2.269 394 A HA 0.488 4.808 4.320 0.000 0.000 0.319 394 A C 0.910 178.518 177.584 0.039 0.000 1.110 394 A CA -0.183 51.890 52.037 0.059 0.000 0.847 394 A CB 0.315 19.355 19.000 0.067 0.000 1.161 394 A HN 1.028 nan 8.150 nan 0.000 0.497 395 c N -0.596 117.987 118.600 -0.030 0.000 2.533 395 c HA 0.310 4.880 4.570 0.000 0.000 0.272 395 c C 0.107 173.880 174.090 -0.529 0.000 1.371 395 c CA 0.031 56.167 56.329 -0.321 0.000 1.758 395 c CB -1.854 40.362 42.510 -0.490 0.000 1.972 395 c HN 0.547 nan 8.230 nan 0.000 0.522 396 F N -0.417 119.575 119.950 0.071 0.000 2.576 396 F HA 0.626 5.153 4.527 0.000 0.000 0.313 396 F C 0.540 176.191 175.800 -0.249 0.000 1.078 396 F CA -0.673 57.277 58.000 -0.083 0.000 0.921 396 F CB 0.543 39.499 39.000 -0.072 0.000 1.232 396 F HN -0.030 nan 8.300 nan 0.000 0.459 397 R N 0.000 120.307 120.500 -0.321 0.000 2.786 397 R HA 0.000 4.340 4.340 0.000 0.000 0.208 397 R CA 0.000 55.904 56.100 -0.328 0.000 0.921 397 R CB 0.000 30.053 30.300 -0.411 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535