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_B 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 0.000 177.284 177.300 -0.026 0.000 1.155 219 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 219 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 220 E N 0.745 120.928 120.200 -0.028 0.000 2.028 220 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 220 E C 1.131 177.756 176.600 0.043 0.000 0.988 220 E CA 1.333 57.763 56.400 0.051 0.000 0.799 220 E CB 0.045 29.834 29.700 0.149 0.000 0.755 220 E HN 0.492 nan 8.360 nan 0.000 0.447 221 K N 0.670 120.948 120.400 -0.203 0.000 2.218 221 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 221 K C 2.305 178.887 176.600 -0.029 0.000 1.046 221 K CA 1.234 57.390 56.287 -0.219 0.000 0.933 221 K CB -0.184 32.070 32.500 -0.410 0.000 0.728 221 K HN -0.045 nan 8.250 nan 0.000 0.454 222 S N 0.958 116.638 115.700 -0.034 0.000 2.395 222 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 222 S C 1.656 176.263 174.600 0.011 0.000 1.027 222 S CA 0.945 59.140 58.200 -0.007 0.000 0.965 222 S CB 0.115 63.304 63.200 -0.018 0.000 0.812 222 S HN 0.193 nan 8.310 nan 0.000 0.482 223 K N 0.477 120.889 120.400 0.021 0.000 2.211 223 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 223 K C 1.908 178.515 176.600 0.010 0.000 1.050 223 K CA 0.952 57.249 56.287 0.017 0.000 0.945 223 K CB -0.243 32.275 32.500 0.030 0.000 0.732 223 K HN 0.286 nan 8.250 nan 0.000 0.451 224 L N 1.672 122.928 121.223 0.055 0.000 2.109 224 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 224 L C 2.001 178.832 176.870 -0.065 0.000 1.086 224 L CA 1.642 56.494 54.840 0.020 0.000 0.760 224 L CB -0.309 41.850 42.059 0.168 0.000 0.910 224 L HN 0.123 nan 8.230 nan 0.000 0.437 225 Q N -0.639 119.176 119.800 0.024 0.000 2.124 225 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 225 Q C 2.077 178.108 176.000 0.052 0.000 0.977 225 Q CA 1.648 57.498 55.803 0.079 0.000 0.850 225 Q CB -0.177 28.610 28.738 0.081 0.000 0.901 225 Q HN 0.641 nan 8.270 nan 0.000 0.429 226 E N 0.838 121.042 120.200 0.007 0.000 2.118 226 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 226 E C 1.835 178.416 176.600 -0.032 0.000 0.992 226 E CA 0.944 57.338 56.400 -0.009 0.000 0.804 226 E CB -0.009 29.677 29.700 -0.023 0.000 0.741 226 E HN 0.357 nan 8.360 nan 0.000 0.458 227 I N -0.236 120.279 120.570 -0.093 0.000 2.163 227 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 227 I C 2.146 178.244 176.117 -0.032 0.000 1.081 227 I CA 1.133 62.332 61.300 -0.169 0.000 1.353 227 I CB -0.534 37.210 38.000 -0.428 0.000 1.054 227 I HN 0.218 nan 8.210 nan 0.000 0.407 228 Y N 1.121 121.396 120.300 -0.042 0.000 2.193 228 Y HA -0.346 4.204 4.550 -0.000 0.000 0.285 228 Y C 2.849 178.743 175.900 -0.010 0.000 1.166 228 Y CA 0.908 59.010 58.100 0.002 0.000 1.181 228 Y CB -0.185 38.309 38.460 0.057 0.000 0.976 228 Y HN 0.305 nan 8.280 nan 0.000 0.520 229 Q N -0.148 119.744 119.800 0.153 0.000 2.084 229 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 229 Q C 2.038 178.060 176.000 0.037 0.000 0.978 229 Q CA 1.257 57.105 55.803 0.075 0.000 0.844 229 Q CB -0.058 28.711 28.738 0.051 0.000 0.898 229 Q HN 0.425 nan 8.270 nan 0.000 0.426 230 E N 0.712 120.923 120.200 0.017 0.000 2.106 230 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 230 E C 2.082 178.676 176.600 -0.009 0.000 0.984 230 E CA 0.768 57.163 56.400 -0.009 0.000 0.806 230 E CB -0.149 29.531 29.700 -0.034 0.000 0.750 230 E HN 0.388 nan 8.360 nan 0.000 0.458 231 L N 0.667 121.895 121.223 0.009 0.000 2.083 231 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 231 L C 2.476 179.341 176.870 -0.008 0.000 1.083 231 L CA 1.353 56.195 54.840 0.003 0.000 0.752 231 L CB -0.725 41.362 42.059 0.047 0.000 0.899 231 L HN 0.118 nan 8.230 nan 0.000 0.433 232 T N -0.761 113.797 114.554 0.007 0.000 2.622 232 T HA -0.276 4.074 4.350 -0.000 0.000 0.266 232 T C 1.587 176.280 174.700 -0.012 0.000 1.047 232 T CA 1.347 63.445 62.100 -0.004 0.000 1.159 232 T CB -0.265 68.608 68.868 0.008 0.000 0.863 232 T HN 0.371 nan 8.240 nan 0.000 0.422 233 Q N 0.610 120.405 119.800 -0.007 0.000 2.518 233 Q HA 0.324 4.664 4.340 -0.000 0.000 0.217 233 Q C 0.279 176.265 176.000 -0.023 0.000 0.974 233 Q CA 0.093 55.889 55.803 -0.012 0.000 0.971 233 Q CB -0.114 28.620 28.738 -0.008 0.000 0.988 233 Q HN 0.475 nan 8.270 nan 0.000 0.536 247 Q N 0.459 120.284 119.800 0.042 0.000 2.230 247 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 247 Q C 2.400 178.483 176.000 0.138 0.000 0.963 247 Q CA 2.258 58.117 55.803 0.093 0.000 0.866 247 Q CB -0.104 28.662 28.738 0.047 0.000 0.931 247 Q HN 0.694 nan 8.270 nan 0.000 0.452 248 Q N 0.838 120.656 119.800 0.031 0.000 2.124 248 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 248 Q C 1.684 177.758 176.000 0.124 0.000 0.977 248 Q CA 1.865 57.687 55.803 0.031 0.000 0.850 248 Q CB -0.923 27.805 28.738 -0.018 0.000 0.901 248 Q HN 0.583 nan 8.270 nan 0.000 0.429 249 Q N 0.051 119.907 119.800 0.093 0.000 2.197 249 Q HA -0.100 4.240 4.340 -0.000 0.000 0.207 249 Q C 1.797 177.857 176.000 0.100 0.000 0.984 249 Q CA 2.073 57.924 55.803 0.081 0.000 0.869 249 Q CB -0.385 28.387 28.738 0.056 0.000 0.906 249 Q HN 0.802 nan 8.270 nan 0.000 0.426 250 I N -1.097 119.559 120.570 0.143 0.000 2.406 250 I HA -0.194 3.976 4.170 -0.000 0.000 0.249 250 I C 1.315 177.481 176.117 0.083 0.000 1.122 250 I CA 0.670 62.029 61.300 0.097 0.000 1.431 250 I CB -0.220 37.827 38.000 0.077 0.000 1.087 250 I HN 0.190 nan 8.210 nan 0.000 0.424 251 Y N 1.133 121.439 120.300 0.011 0.000 2.352 251 Y HA -0.176 4.374 4.550 -0.000 0.000 0.292 251 Y C 2.666 178.573 175.900 0.013 0.000 1.136 251 Y CA 0.973 59.080 58.100 0.012 0.000 1.227 251 Y CB -0.549 37.917 38.460 0.011 0.000 0.991 251 Y HN 0.198 nan 8.280 nan 0.000 0.545 252 Q N -0.138 119.761 119.800 0.165 0.000 2.046 252 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 252 Q C 1.856 177.893 176.000 0.061 0.000 0.975 252 Q CA 1.406 57.266 55.803 0.095 0.000 0.836 252 Q CB 0.016 28.798 28.738 0.073 0.000 0.896 252 Q HN 0.357 nan 8.270 nan 0.000 0.428 253 E N 0.321 120.549 120.200 0.047 0.000 2.347 253 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 253 E C 1.785 178.390 176.600 0.009 0.000 1.008 253 E CA 0.379 56.794 56.400 0.025 0.000 0.852 253 E CB 0.032 29.742 29.700 0.017 0.000 0.783 253 E HN 0.194 nan 8.360 nan 0.000 0.505 254 L N 0.628 121.848 121.223 -0.007 0.000 2.131 254 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 254 L C 2.059 178.929 176.870 0.001 0.000 1.087 254 L CA 1.541 56.359 54.840 -0.036 0.000 0.767 254 L CB -0.557 41.427 42.059 -0.126 0.000 0.917 254 L HN -0.014 nan 8.230 nan 0.000 0.441 255 T N -0.861 113.708 114.554 0.026 0.000 2.821 255 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 255 T C 1.344 176.068 174.700 0.040 0.000 1.046 255 T CA 1.480 63.604 62.100 0.040 0.000 1.139 255 T CB -0.247 68.653 68.868 0.053 0.000 0.871 255 T HN 0.310 nan 8.240 nan 0.000 0.454 256 D N 0.783 121.204 120.400 0.035 0.000 2.144 256 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 256 D C 1.857 178.182 176.300 0.041 0.000 0.978 256 D CA 0.394 54.414 54.000 0.033 0.000 0.833 256 D CB -0.268 40.548 40.800 0.028 0.000 0.961 256 D HN 0.170 nan 8.370 nan 0.000 0.470 257 L N 0.787 122.033 121.223 0.039 0.000 2.044 257 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 257 L C 1.926 178.851 176.870 0.092 0.000 1.075 257 L CA 1.725 56.594 54.840 0.049 0.000 0.747 257 L CB -0.397 41.675 42.059 0.022 0.000 0.903 257 L HN -0.172 nan 8.230 nan 0.000 0.435 258 K N -1.382 119.073 120.400 0.091 0.000 2.097 258 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 258 K C 1.808 178.508 176.600 0.166 0.000 1.049 258 K CA 1.883 58.260 56.287 0.151 0.000 0.933 258 K CB -0.152 32.411 32.500 0.105 0.000 0.717 258 K HN 0.397 nan 8.250 nan 0.000 0.442 259 T N 0.550 115.162 114.554 0.097 0.000 2.777 259 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 259 T C 1.825 176.563 174.700 0.063 0.000 1.040 259 T CA 1.132 63.271 62.100 0.065 0.000 1.141 259 T CB -0.254 68.635 68.868 0.034 0.000 0.868 259 T HN 0.400 nan 8.240 nan 0.000 0.444 260 A N 0.798 123.665 122.820 0.079 0.000 1.978 260 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 260 A C 1.959 179.609 177.584 0.109 0.000 1.170 260 A CA 1.355 53.436 52.037 0.073 0.000 0.636 260 A CB -0.766 18.278 19.000 0.073 0.000 0.810 260 A HN 0.506 nan 8.150 nan 0.000 0.448 261 F N 0.714 120.667 119.950 0.005 0.000 2.179 261 F HA 0.062 4.589 4.527 -0.000 0.000 0.292 261 F C 1.990 177.788 175.800 -0.002 0.000 1.089 261 F CA 1.427 59.424 58.000 -0.006 0.000 1.295 261 F CB -0.336 38.667 39.000 0.005 0.000 1.041 261 F HN 0.322 nan 8.300 nan 0.000 0.487 262 E N 0.152 120.271 120.200 -0.135 0.000 2.401 262 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 262 E C 2.055 178.538 176.600 -0.195 0.000 1.023 262 E CA 0.541 56.819 56.400 -0.202 0.000 0.859 262 E CB -0.315 29.392 29.700 0.013 0.000 0.780 262 E HN 0.406 nan 8.360 nan 0.000 0.523 263 R N 0.986 121.400 120.500 -0.144 0.000 2.235 263 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 263 R C 1.780 177.978 176.300 -0.170 0.000 1.059 263 R CA 0.500 56.541 56.100 -0.099 0.000 0.997 263 R CB 0.074 30.342 30.300 -0.052 0.000 0.884 263 R HN 0.192 nan 8.270 nan 0.000 0.462 264 L N -0.190 120.859 121.223 -0.290 0.000 2.509 264 L HA 0.086 4.426 4.340 -0.000 0.000 0.222 264 L C 0.256 176.896 176.870 -0.384 0.000 1.123 264 L CA -0.251 54.396 54.840 -0.322 0.000 0.856 264 L CB 0.413 42.262 42.059 -0.350 0.000 0.985 264 L HN 0.150 nan 8.230 nan 0.000 0.456 265 c N 2.115 120.484 118.600 -0.384 0.000 2.203 265 c HA 0.277 4.847 4.570 -0.000 0.000 0.325 265 c C 1.430 175.373 174.090 -0.244 0.000 1.156 265 c CA -0.725 55.394 56.329 -0.350 0.000 1.597 265 c CB -0.614 41.715 42.510 -0.303 0.000 2.148 265 c HN 0.436 nan 8.230 nan 0.000 0.472 266 R N 1.517 121.784 120.500 -0.389 0.000 2.690 266 R HA 0.201 4.541 4.340 -0.000 0.000 0.419 266 R C -0.604 175.498 176.300 -0.330 0.000 1.090 266 R CA -0.421 55.480 56.100 -0.331 0.000 1.064 266 R CB -0.256 29.691 30.300 -0.589 0.000 1.391 266 R HN 0.650 nan 8.270 nan 0.000 0.586 267 H N 0.724 119.742 119.070 -0.088 0.000 2.620 267 H HA 0.272 4.828 4.556 -0.000 0.000 0.313 267 H C -0.278 175.039 175.328 -0.017 0.000 1.075 267 H CA -0.563 55.446 56.048 -0.065 0.000 1.397 267 H CB 1.306 31.023 29.762 -0.075 0.000 1.446 267 H HN 0.162 nan 8.280 nan 0.000 0.493 268 c N 5.502 124.185 118.600 0.139 0.000 2.493 268 c HA 0.371 4.941 4.570 -0.000 0.000 0.326 268 c C -1.685 172.402 174.090 -0.005 0.000 1.200 268 c CA -1.274 55.104 56.329 0.083 0.000 1.739 268 c CB 1.616 44.278 42.510 0.252 0.000 2.300 268 c HN 0.676 nan 8.230 nan 0.000 0.500 269 P HA 0.137 nan 4.420 nan 0.000 0.271 269 P C -0.708 176.639 177.300 0.077 0.000 1.233 269 P CA -0.376 62.582 63.100 -0.237 0.000 0.789 269 P CB 0.443 31.712 31.700 -0.719 0.000 0.951 270 K N 1.550 122.026 120.400 0.128 0.000 2.472 270 K HA -0.054 4.266 4.320 -0.000 0.000 0.280 270 K C -0.303 176.526 176.600 0.382 0.000 1.028 270 K CA 0.495 56.907 56.287 0.208 0.000 1.045 270 K CB -0.339 32.244 32.500 0.137 0.000 0.902 270 K HN 0.425 nan 8.250 nan 0.000 0.478 271 D N 1.783 122.388 120.400 0.342 0.000 2.981 271 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 271 D C -1.239 175.307 176.300 0.410 0.000 1.049 271 D CA 1.069 55.269 54.000 0.333 0.000 1.003 271 D CB -1.244 39.744 40.800 0.313 0.000 1.085 271 D HN 0.445 nan 8.370 nan 0.000 0.432 272 W N 0.701 122.131 121.300 0.216 0.000 2.516 272 W HA 0.599 5.259 4.660 -0.000 0.000 0.343 272 W C 0.745 177.402 176.519 0.230 0.000 1.094 272 W CA -0.267 57.231 57.345 0.255 0.000 1.250 272 W CB 0.940 30.538 29.460 0.231 0.000 1.308 272 W HN -0.349 nan 8.180 nan 0.000 0.588 273 T N 3.156 117.986 114.554 0.460 0.000 2.875 273 T HA 0.347 4.697 4.350 -0.000 0.000 0.284 273 T C -1.150 173.844 174.700 0.490 0.000 0.995 273 T CA -0.359 61.981 62.100 0.399 0.000 1.060 273 T CB 0.373 69.432 68.868 0.317 0.000 0.967 273 T HN 0.164 nan 8.240 nan 0.000 0.476 274 F N 4.097 124.213 119.950 0.277 0.000 2.408 274 F HA 0.676 5.203 4.527 -0.000 0.000 0.344 274 F C -1.130 174.801 175.800 0.220 0.000 1.112 274 F CA -1.357 56.782 58.000 0.231 0.000 1.096 274 F CB 0.583 39.654 39.000 0.117 0.000 1.129 274 F HN 0.505 nan 8.300 nan 0.000 0.486 275 F N 6.022 125.498 119.950 -0.791 0.000 2.839 275 F HA 0.253 4.780 4.527 -0.000 0.000 0.344 275 F C -0.636 174.726 175.800 -0.730 0.000 1.242 275 F CA -0.668 56.881 58.000 -0.752 0.000 1.091 275 F CB 1.052 39.510 39.000 -0.903 0.000 1.374 275 F HN 0.679 nan 8.300 nan 0.000 0.553 276 Q N 4.622 123.680 119.800 -1.237 0.000 2.452 276 Q HA -0.207 4.133 4.340 -0.000 0.000 0.318 276 Q C 1.107 176.780 176.000 -0.545 0.000 1.386 276 Q CA 1.214 56.522 55.803 -0.824 0.000 0.872 276 Q CB -1.547 26.669 28.738 -0.871 0.000 1.151 276 Q HN 1.614 nan 8.270 nan 0.000 0.417 277 G N -0.978 107.430 108.800 -0.652 0.000 2.184 277 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 277 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 277 G C 0.067 174.831 174.900 -0.227 0.000 0.975 277 G CA 0.389 45.346 45.100 -0.239 0.000 0.642 277 G HN 0.450 nan 8.290 nan 0.000 0.536 278 N N -0.806 117.675 118.700 -0.364 0.000 2.457 278 N HA 0.663 5.403 4.740 -0.000 0.000 0.290 278 N C -0.588 174.840 175.510 -0.137 0.000 1.232 278 N CA 0.154 53.083 53.050 -0.201 0.000 0.852 278 N CB 1.803 40.162 38.487 -0.213 0.000 1.313 278 N HN 0.182 nan 8.380 nan 0.000 0.522 279 c N 1.172 119.718 118.600 -0.091 0.000 2.456 279 c HA 0.606 5.176 4.570 -0.000 0.000 0.325 279 c C -0.927 173.273 174.090 0.184 0.000 1.217 279 c CA -0.731 55.727 56.329 0.214 0.000 1.687 279 c CB -0.538 42.140 42.510 0.280 0.000 2.270 279 c HN 0.578 nan 8.230 nan 0.000 0.499 280 Y N 0.941 121.520 120.300 0.465 0.000 2.425 280 Y HA 0.575 5.125 4.550 -0.000 0.000 0.344 280 Y C -0.413 175.496 175.900 0.015 0.000 0.969 280 Y CA -0.897 57.362 58.100 0.266 0.000 1.052 280 Y CB 1.239 39.784 38.460 0.142 0.000 1.215 280 Y HN 0.650 nan 8.280 nan 0.000 0.451 281 F N 4.324 123.991 119.950 -0.471 0.000 2.402 281 F HA 0.635 5.162 4.527 -0.000 0.000 0.355 281 F C -1.107 174.383 175.800 -0.517 0.000 1.123 281 F CA -1.420 56.030 58.000 -0.917 0.000 1.021 281 F CB 0.817 38.756 39.000 -1.769 0.000 1.160 281 F HN 0.447 nan 8.300 nan 0.000 0.451 282 M N 5.791 124.789 119.600 -1.004 0.000 2.063 282 M HA 0.253 4.733 4.480 -0.000 0.000 0.348 282 M C 0.174 175.631 176.300 -1.405 0.000 1.180 282 M CA -0.141 54.615 55.300 -0.906 0.000 1.059 282 M CB 0.981 33.228 32.600 -0.588 0.000 1.544 282 M HN 0.655 nan 8.290 nan 0.000 0.447 283 S N 1.944 116.774 115.700 -1.449 0.000 2.573 283 S HA 0.112 4.582 4.470 -0.000 0.000 0.277 283 S C 0.626 174.845 174.600 -0.634 0.000 1.346 283 S CA -0.364 57.005 58.200 -1.386 0.000 1.034 283 S CB 0.464 62.430 63.200 -2.056 0.000 0.879 283 S HN 0.738 nan 8.310 nan 0.000 0.528 284 N N 0.194 118.687 118.700 -0.344 0.000 2.204 284 N HA 0.212 4.952 4.740 -0.000 0.000 0.219 284 N C -0.708 174.886 175.510 0.139 0.000 1.151 284 N CA 0.083 53.099 53.050 -0.058 0.000 0.867 284 N CB 0.435 38.892 38.487 -0.050 0.000 1.043 284 N HN 0.771 nan 8.380 nan 0.000 0.516 285 S N -1.404 114.349 115.700 0.089 0.000 2.627 285 S HA 0.517 4.986 4.470 -0.000 0.000 0.283 285 S C -0.964 173.667 174.600 0.052 0.000 1.127 285 S CA -0.948 57.319 58.200 0.112 0.000 0.863 285 S CB 2.082 65.423 63.200 0.236 0.000 1.121 285 S HN 0.049 nan 8.310 nan 0.000 0.479 286 Q N 0.609 120.376 119.800 -0.055 0.000 2.274 286 Q HA 0.669 5.009 4.340 -0.000 0.000 0.260 286 Q C -0.585 175.537 176.000 0.204 0.000 0.974 286 Q CA -0.735 55.040 55.803 -0.046 0.000 0.876 286 Q CB 1.880 30.434 28.738 -0.306 0.000 1.297 286 Q HN 0.580 nan 8.270 nan 0.000 0.446 287 R N 0.815 121.505 120.500 0.317 0.000 2.817 287 R HA 0.300 4.640 4.340 -0.000 0.000 0.268 287 R C -0.858 175.644 176.300 0.337 0.000 1.027 287 R CA -1.040 55.179 56.100 0.197 0.000 0.928 287 R CB 1.182 31.448 30.300 -0.056 0.000 1.228 287 R HN 0.752 nan 8.270 nan 0.000 0.469 288 N N -0.832 117.995 118.700 0.211 0.000 2.381 288 N HA -0.025 4.715 4.740 -0.000 0.000 0.254 288 N C 0.493 175.979 175.510 -0.041 0.000 1.264 288 N CA -0.574 52.635 53.050 0.266 0.000 0.942 288 N CB 0.498 39.085 38.487 0.167 0.000 1.190 288 N HN 0.650 nan 8.380 nan 0.000 0.495 289 W N 0.134 120.998 121.300 -0.727 0.000 2.317 289 W HA -0.234 4.426 4.660 -0.000 0.000 0.318 289 W C 1.980 178.087 176.519 -0.686 0.000 1.227 289 W CA 1.930 58.520 57.345 -1.259 0.000 1.269 289 W CB -0.337 28.187 29.460 -1.560 0.000 1.155 289 W HN 0.591 nan 8.180 nan 0.000 0.484 290 H N -0.635 118.348 119.070 -0.144 0.000 2.353 290 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 290 H C 1.759 176.904 175.328 -0.304 0.000 1.090 290 H CA 1.903 57.835 56.048 -0.192 0.000 1.327 290 H CB -0.817 28.935 29.762 -0.016 0.000 1.383 290 H HN 0.160 nan 8.280 nan 0.000 0.508 291 D N 0.195 120.510 120.400 -0.142 0.000 2.219 291 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 291 D C 2.151 178.184 176.300 -0.444 0.000 0.970 291 D CA 0.614 54.483 54.000 -0.219 0.000 0.851 291 D CB -0.061 40.649 40.800 -0.149 0.000 0.943 291 D HN 0.176 nan 8.370 nan 0.000 0.488 292 S N -0.150 115.201 115.700 -0.582 0.000 2.402 292 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 292 S C 2.256 176.426 174.600 -0.717 0.000 1.021 292 S CA 0.209 57.880 58.200 -0.882 0.000 0.974 292 S CB 0.071 62.903 63.200 -0.613 0.000 0.800 292 S HN 0.089 nan 8.310 nan 0.000 0.484 293 V N 2.371 121.880 119.914 -0.675 0.000 2.427 293 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 293 V C 2.768 178.679 176.094 -0.304 0.000 1.051 293 V CA 2.094 64.071 62.300 -0.538 0.000 1.048 293 V CB -1.239 30.197 31.823 -0.645 0.000 0.666 293 V HN 0.729 nan 8.190 nan 0.000 0.456 294 T N -1.547 112.843 114.554 -0.274 0.000 2.896 294 T HA -0.011 4.339 4.350 -0.000 0.000 0.263 294 T C 1.982 176.595 174.700 -0.145 0.000 1.050 294 T CA 1.108 63.109 62.100 -0.165 0.000 1.140 294 T CB -0.385 68.405 68.868 -0.130 0.000 0.877 294 T HN 0.429 nan 8.240 nan 0.000 0.457 295 A N 1.089 123.764 122.820 -0.241 0.000 1.883 295 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 295 A C 2.721 180.317 177.584 0.022 0.000 1.186 295 A CA 1.725 53.672 52.037 -0.151 0.000 0.624 295 A CB -1.528 17.231 19.000 -0.402 0.000 0.822 295 A HN 0.699 nan 8.150 nan 0.000 0.444 296 c N -0.812 117.802 118.600 0.023 0.000 2.435 296 c HA -0.101 4.469 4.570 -0.000 0.000 0.279 296 c C 2.849 177.005 174.090 0.109 0.000 1.321 296 c CA 1.081 57.507 56.329 0.162 0.000 1.752 296 c CB -1.470 41.142 42.510 0.170 0.000 1.959 296 c HN 0.675 nan 8.230 nan 0.000 0.500 297 Q N 0.511 120.329 119.800 0.030 0.000 2.167 297 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 297 Q C 1.844 177.864 176.000 0.034 0.000 0.970 297 Q CA 1.107 56.925 55.803 0.025 0.000 0.855 297 Q CB -0.218 28.514 28.738 -0.010 0.000 0.911 297 Q HN 0.710 nan 8.270 nan 0.000 0.438 298 E N 0.350 120.569 120.200 0.032 0.000 2.409 298 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 298 E C 1.012 177.644 176.600 0.054 0.000 1.024 298 E CA 0.957 57.377 56.400 0.034 0.000 0.861 298 E CB 0.314 30.030 29.700 0.026 0.000 0.788 298 E HN 0.242 nan 8.360 nan 0.000 0.521 299 V N -2.356 117.614 119.914 0.093 0.000 3.006 299 V HA 0.310 4.430 4.120 -0.000 0.000 0.357 299 V C 0.005 176.147 176.094 0.081 0.000 1.377 299 V CA -0.675 61.689 62.300 0.106 0.000 1.198 299 V CB -0.451 31.510 31.823 0.229 0.000 1.216 299 V HN 0.143 nan 8.190 nan 0.000 0.520 300 R N -0.236 120.298 120.500 0.057 0.000 3.416 300 R HA -0.175 4.165 4.340 -0.000 0.000 0.263 300 R C 0.419 176.757 176.300 0.063 0.000 1.053 300 R CA 0.845 56.967 56.100 0.037 0.000 0.705 300 R CB -2.050 28.249 30.300 -0.002 0.000 1.124 300 R HN 1.016 nan 8.270 nan 0.000 0.444 301 A N 0.369 123.266 122.820 0.128 0.000 2.548 301 A HA 0.748 5.068 4.320 -0.000 0.000 0.262 301 A C -0.886 176.781 177.584 0.138 0.000 1.271 301 A CA -0.477 51.667 52.037 0.178 0.000 0.839 301 A CB 1.657 20.888 19.000 0.385 0.000 1.381 301 A HN 0.211 nan 8.150 nan 0.000 0.468 302 Q N -0.098 119.795 119.800 0.155 0.000 2.315 302 Q HA 0.489 4.829 4.340 -0.000 0.000 0.273 302 Q C -1.667 174.426 176.000 0.155 0.000 1.053 302 Q CA -0.613 55.261 55.803 0.118 0.000 0.817 302 Q CB 1.749 30.545 28.738 0.096 0.000 1.326 302 Q HN 0.762 nan 8.270 nan 0.000 0.423 303 L N 3.841 125.130 121.223 0.112 0.000 2.628 303 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 303 L C 0.267 177.278 176.870 0.235 0.000 1.209 303 L CA 0.165 55.099 54.840 0.158 0.000 0.930 303 L CB 0.671 42.717 42.059 -0.021 0.000 1.183 303 L HN 0.620 nan 8.230 nan 0.000 0.492 304 V N 7.064 127.158 119.914 0.301 0.000 2.703 304 V HA -0.128 3.992 4.120 -0.000 0.000 0.300 304 V C 0.160 176.436 176.094 0.304 0.000 1.063 304 V CA 0.324 62.811 62.300 0.312 0.000 1.240 304 V CB 0.602 32.670 31.823 0.408 0.000 0.845 304 V HN 0.421 nan 8.190 nan 0.000 0.476 305 V N 9.088 129.093 119.914 0.153 0.000 2.370 305 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 305 V C 0.302 176.184 176.094 -0.354 0.000 1.023 305 V CA -0.472 61.766 62.300 -0.102 0.000 0.857 305 V CB 1.569 33.352 31.823 -0.067 0.000 0.985 305 V HN 0.714 nan 8.190 nan 0.000 0.443 306 I N 5.957 126.038 120.570 -0.815 0.000 2.342 306 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 306 I C 0.984 176.960 176.117 -0.235 0.000 1.010 306 I CA -0.343 60.780 61.300 -0.295 0.000 1.308 306 I CB 1.187 39.223 38.000 0.061 0.000 1.400 306 I HN 0.560 nan 8.210 nan 0.000 0.488 307 K N 3.323 123.724 120.400 0.002 0.000 2.335 307 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 307 K C 0.624 177.372 176.600 0.246 0.000 1.058 307 K CA 0.569 56.879 56.287 0.037 0.000 0.988 307 K CB 0.460 32.958 32.500 -0.002 0.000 0.880 307 K HN 0.783 nan 8.250 nan 0.000 0.513 308 T N -3.760 110.991 114.554 0.329 0.000 2.901 308 T HA 0.625 4.974 4.350 -0.000 0.000 0.293 308 T C 1.033 175.898 174.700 0.274 0.000 1.084 308 T CA -0.310 62.004 62.100 0.357 0.000 1.008 308 T CB 2.071 71.056 68.868 0.195 0.000 1.170 308 T HN -0.083 nan 8.240 nan 0.000 0.509 309 A N 0.254 123.212 122.820 0.229 0.000 1.933 309 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 309 A C 2.136 179.722 177.584 0.002 0.000 1.175 309 A CA 1.972 54.034 52.037 0.043 0.000 0.628 309 A CB -1.098 18.002 19.000 0.166 0.000 0.814 309 A HN 1.022 nan 8.150 nan 0.000 0.444 310 E N -0.353 119.904 120.200 0.095 0.000 2.110 310 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 310 E C 1.994 178.700 176.600 0.177 0.000 0.988 310 E CA 1.267 57.748 56.400 0.136 0.000 0.804 310 E CB -0.131 29.670 29.700 0.168 0.000 0.745 310 E HN 0.761 nan 8.360 nan 0.000 0.458 311 E N 0.055 120.369 120.200 0.190 0.000 2.047 311 E HA -0.284 4.066 4.350 -0.000 0.000 0.191 311 E C 2.138 178.751 176.600 0.021 0.000 0.987 311 E CA 1.341 57.853 56.400 0.186 0.000 0.799 311 E CB -0.035 29.806 29.700 0.234 0.000 0.752 311 E HN 0.153 nan 8.360 nan 0.000 0.449 312 Q N 1.251 121.021 119.800 -0.049 0.000 2.061 312 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 312 Q C 1.644 177.541 176.000 -0.172 0.000 0.984 312 Q CA 2.217 57.932 55.803 -0.146 0.000 0.846 312 Q CB -0.446 27.919 28.738 -0.621 0.000 0.902 312 Q HN 0.254 nan 8.270 nan 0.000 0.421 313 N N -0.702 117.885 118.700 -0.188 0.000 2.309 313 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 313 N C 1.535 176.937 175.510 -0.180 0.000 1.018 313 N CA 1.168 54.125 53.050 -0.155 0.000 0.876 313 N CB -0.277 38.161 38.487 -0.082 0.000 0.972 313 N HN 0.351 nan 8.380 nan 0.000 0.434 314 F N 1.941 121.680 119.950 -0.351 0.000 2.113 314 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 314 F C 2.162 177.620 175.800 -0.571 0.000 1.103 314 F CA 0.947 58.612 58.000 -0.558 0.000 1.248 314 F CB -0.223 38.090 39.000 -1.146 0.000 0.999 314 F HN -0.119 nan 8.300 nan 0.000 0.475 315 L N -0.060 120.849 121.223 -0.525 0.000 2.046 315 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 315 L C 2.514 178.907 176.870 -0.794 0.000 1.077 315 L CA 1.524 55.947 54.840 -0.696 0.000 0.747 315 L CB -0.891 40.856 42.059 -0.520 0.000 0.896 315 L HN 0.221 nan 8.230 nan 0.000 0.432 316 Q N 0.412 119.915 119.800 -0.496 0.000 2.096 316 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 316 Q C 2.193 177.972 176.000 -0.369 0.000 0.982 316 Q CA 1.619 57.230 55.803 -0.319 0.000 0.850 316 Q CB -0.281 28.410 28.738 -0.078 0.000 0.901 316 Q HN 0.437 nan 8.270 nan 0.000 0.422 317 L N -0.295 120.680 121.223 -0.414 0.000 2.046 317 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 317 L C 2.013 178.600 176.870 -0.471 0.000 1.077 317 L CA 1.377 55.980 54.840 -0.395 0.000 0.747 317 L CB -0.293 41.524 42.059 -0.403 0.000 0.896 317 L HN 0.367 nan 8.230 nan 0.000 0.432 318 Q N -0.499 118.910 119.800 -0.651 0.000 2.050 318 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 318 Q C 2.135 177.834 176.000 -0.502 0.000 0.980 318 Q CA 2.303 57.738 55.803 -0.614 0.000 0.840 318 Q CB -1.163 27.123 28.738 -0.753 0.000 0.898 318 Q HN 0.645 nan 8.270 nan 0.000 0.424 319 T N -1.515 112.715 114.554 -0.540 0.000 2.821 319 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 319 T C 2.111 176.581 174.700 -0.384 0.000 1.046 319 T CA 1.589 63.410 62.100 -0.465 0.000 1.139 319 T CB -0.350 68.225 68.868 -0.488 0.000 0.871 319 T HN 0.225 nan 8.240 nan 0.000 0.454 320 S N 1.373 116.866 115.700 -0.345 0.000 2.356 320 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 320 S C 2.359 176.804 174.600 -0.258 0.000 1.032 320 S CA 0.884 58.919 58.200 -0.276 0.000 1.005 320 S CB -0.412 62.654 63.200 -0.222 0.000 0.867 320 S HN 0.566 nan 8.310 nan 0.000 0.449 321 R N 0.742 121.081 120.500 -0.268 0.000 2.092 321 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 321 R C 2.513 178.676 176.300 -0.229 0.000 1.119 321 R CA 1.571 57.534 56.100 -0.229 0.000 0.970 321 R CB -0.416 29.745 30.300 -0.233 0.000 0.864 321 R HN 0.662 nan 8.270 nan 0.000 0.440 322 S N 0.251 115.785 115.700 -0.278 0.000 2.593 322 S HA 0.023 4.493 4.470 -0.000 0.000 0.217 322 S C 0.394 174.829 174.600 -0.276 0.000 0.966 322 S CA -0.246 57.785 58.200 -0.280 0.000 0.914 322 S CB -0.033 62.959 63.200 -0.346 0.000 0.776 322 S HN 0.260 nan 8.310 nan 0.000 0.523 323 N N 1.463 119.994 118.700 -0.281 0.000 2.721 323 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 323 N C -0.882 174.428 175.510 -0.333 0.000 1.072 323 N CA 0.698 53.572 53.050 -0.293 0.000 0.710 323 N CB -1.009 37.373 38.487 -0.175 0.000 0.993 323 N HN 0.644 nan 8.380 nan 0.000 0.547 324 R N 0.247 120.515 120.500 -0.386 0.000 2.275 324 R HA 0.286 4.626 4.340 -0.000 0.000 0.326 324 R C -0.236 175.928 176.300 -0.226 0.000 0.973 324 R CA -0.530 55.393 56.100 -0.295 0.000 0.854 324 R CB 0.447 30.446 30.300 -0.500 0.000 1.156 324 R HN -0.030 nan 8.270 nan 0.000 0.487 325 F N 1.377 121.348 119.950 0.036 0.000 2.543 325 F HA 0.083 4.610 4.527 -0.000 0.000 0.375 325 F C 0.726 176.534 175.800 0.013 0.000 1.075 325 F CA 0.599 58.605 58.000 0.010 0.000 1.225 325 F CB 0.801 39.774 39.000 -0.046 0.000 1.099 325 F HN 0.291 nan 8.300 nan 0.000 0.561 326 S N 2.115 117.921 115.700 0.176 0.000 2.549 326 S HA 0.427 4.897 4.470 -0.000 0.000 0.280 326 S C -1.258 173.519 174.600 0.295 0.000 1.109 326 S CA -1.096 57.218 58.200 0.190 0.000 0.905 326 S CB 0.996 64.310 63.200 0.191 0.000 1.081 326 S HN 0.534 nan 8.310 nan 0.000 0.477 327 W N 3.252 124.790 121.300 0.397 0.000 2.202 327 W HA 0.548 5.208 4.660 -0.000 0.000 0.332 327 W C 0.496 177.221 176.519 0.344 0.000 1.263 327 W CA -0.805 56.759 57.345 0.366 0.000 1.223 327 W CB 0.551 30.245 29.460 0.391 0.000 1.128 327 W HN 0.547 nan 8.180 nan 0.000 0.573 328 M N 1.103 121.027 119.600 0.539 0.000 2.690 328 M HA 0.700 5.180 4.480 -0.000 0.000 0.302 328 M C 0.497 177.082 176.300 0.474 0.000 1.234 328 M CA -0.900 54.624 55.300 0.373 0.000 0.853 328 M CB 1.630 34.203 32.600 -0.045 0.000 1.748 328 M HN 0.509 nan 8.290 nan 0.000 0.469 329 G N 1.925 111.011 108.800 0.476 0.000 3.353 329 G HA2 0.416 4.376 3.960 -0.000 0.000 0.247 329 G HA3 0.416 4.376 3.960 -0.000 0.000 0.247 329 G C -1.026 174.206 174.900 0.554 0.000 1.025 329 G CA -0.044 45.367 45.100 0.519 0.000 1.863 329 G HN 0.498 nan 8.290 nan 0.000 0.635 330 L N 1.455 122.886 121.223 0.347 0.000 2.385 330 L HA 0.772 5.112 4.340 -0.000 0.000 0.273 330 L C -0.212 176.705 176.870 0.078 0.000 0.990 330 L CA -0.499 54.313 54.840 -0.045 0.000 0.821 330 L CB 2.264 43.940 42.059 -0.639 0.000 1.279 330 L HN 0.200 nan 8.230 nan 0.000 0.412 331 S N 1.436 117.146 115.700 0.016 0.000 2.596 331 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 331 S C -1.173 173.042 174.600 -0.641 0.000 1.155 331 S CA -0.368 57.629 58.200 -0.339 0.000 0.827 331 S CB 1.763 64.494 63.200 -0.783 0.000 1.130 331 S HN 0.662 nan 8.310 nan 0.000 0.467 332 D N 0.783 120.461 120.400 -1.204 0.000 2.891 332 D HA 0.248 4.888 4.640 -0.000 0.000 0.312 332 D C 0.769 176.684 176.300 -0.642 0.000 1.354 332 D CA -0.474 52.861 54.000 -1.107 0.000 0.838 332 D CB -0.403 39.318 40.800 -1.798 0.000 1.117 332 D HN 0.455 nan 8.370 nan 0.000 0.473 333 L N -0.083 120.854 121.223 -0.478 0.000 2.072 333 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 333 L C 2.034 178.785 176.870 -0.198 0.000 1.079 333 L CA 0.735 55.393 54.840 -0.303 0.000 0.752 333 L CB -0.293 41.622 42.059 -0.240 0.000 0.906 333 L HN 0.071 nan 8.230 nan 0.000 0.436 334 N N -0.224 118.376 118.700 -0.168 0.000 2.244 334 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 334 N C 0.679 176.118 175.510 -0.117 0.000 1.016 334 N CA 0.918 53.904 53.050 -0.106 0.000 0.866 334 N CB 0.091 38.537 38.487 -0.069 0.000 0.980 334 N HN 0.363 nan 8.380 nan 0.000 0.430 335 Q N 0.691 120.391 119.800 -0.166 0.000 2.444 335 Q HA 0.090 4.430 4.340 -0.000 0.000 0.239 335 Q C -1.686 174.184 176.000 -0.218 0.000 0.853 335 Q CA -0.454 55.258 55.803 -0.151 0.000 0.856 335 Q CB 1.331 30.006 28.738 -0.104 0.000 1.413 335 Q HN -0.087 nan 8.270 nan 0.000 0.437 336 E N 1.848 121.925 120.200 -0.206 0.000 2.652 336 E HA 0.133 4.483 4.350 -0.000 0.000 0.255 336 E C 1.011 177.487 176.600 -0.206 0.000 0.952 336 E CA 2.446 58.705 56.400 -0.236 0.000 0.947 336 E CB 0.137 29.741 29.700 -0.159 0.000 0.912 336 E HN 0.824 nan 8.360 nan 0.000 0.489 337 G N 3.386 112.027 108.800 -0.265 0.000 2.225 337 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 337 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 337 G C 0.344 175.194 174.900 -0.084 0.000 0.988 337 G CA 0.348 45.376 45.100 -0.120 0.000 0.625 337 G HN 0.666 nan 8.290 nan 0.000 0.527 338 T N 1.191 115.619 114.554 -0.209 0.000 2.874 338 T HA 0.469 4.819 4.350 -0.000 0.000 0.321 338 T C -0.394 174.189 174.700 -0.194 0.000 1.075 338 T CA -0.384 61.662 62.100 -0.090 0.000 0.966 338 T CB 0.353 69.183 68.868 -0.064 0.000 1.001 338 T HN 0.312 nan 8.240 nan 0.000 0.476 339 W N 3.110 124.413 121.300 0.006 0.000 2.287 339 W HA 0.437 5.097 4.660 0.000 0.000 0.313 339 W C 0.622 177.086 176.519 -0.091 0.000 1.267 339 W CA -0.574 56.752 57.345 -0.031 0.000 1.201 339 W CB 0.462 29.965 29.460 0.072 0.000 1.196 339 W HN 0.466 nan 8.180 nan 0.000 0.536 340 Q N 2.106 121.916 119.800 0.017 0.000 2.372 340 Q HA 0.362 4.702 4.340 -0.000 0.000 0.273 340 Q C -0.984 175.003 176.000 -0.022 0.000 1.078 340 Q CA -1.057 54.750 55.803 0.007 0.000 0.806 340 Q CB 1.866 30.632 28.738 0.047 0.000 1.332 340 Q HN 0.422 nan 8.270 nan 0.000 0.435 341 W N 0.899 122.313 121.300 0.190 0.000 2.129 341 W HA 0.150 4.810 4.660 -0.000 0.000 0.349 341 W C 1.573 178.199 176.519 0.178 0.000 1.279 341 W CA -0.534 56.925 57.345 0.190 0.000 1.306 341 W CB 0.560 30.117 29.460 0.163 0.000 1.140 341 W HN 0.563 nan 8.180 nan 0.000 0.613 342 V N -0.631 119.555 119.914 0.454 0.000 3.241 342 V HA -0.190 3.930 4.120 -0.000 0.000 0.269 342 V C 1.137 177.369 176.094 0.230 0.000 1.151 342 V CA 1.863 64.347 62.300 0.308 0.000 1.158 342 V CB -0.858 31.110 31.823 0.243 0.000 0.764 342 V HN 0.701 nan 8.190 nan 0.000 0.508 343 D N 0.025 120.578 120.400 0.255 0.000 2.339 343 D HA 0.260 4.900 4.640 -0.000 0.000 0.217 343 D C 1.642 178.039 176.300 0.163 0.000 1.050 343 D CA 0.772 54.875 54.000 0.170 0.000 0.856 343 D CB 0.477 41.358 40.800 0.135 0.000 0.922 343 D HN 0.721 nan 8.370 nan 0.000 0.518 344 G N 0.573 109.494 108.800 0.201 0.000 2.258 344 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.233 344 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.233 344 G C 0.444 175.457 174.900 0.189 0.000 1.006 344 G CA 0.269 45.467 45.100 0.163 0.000 0.620 344 G HN 0.806 nan 8.290 nan 0.000 0.511 345 S N 2.313 118.159 115.700 0.243 0.000 2.562 345 S HA 0.579 5.049 4.470 -0.000 0.000 0.281 345 S C -1.700 173.126 174.600 0.378 0.000 1.333 345 S CA -0.315 58.045 58.200 0.267 0.000 1.052 345 S CB 1.958 65.298 63.200 0.234 0.000 0.884 345 S HN 0.545 nan 8.310 nan 0.000 0.506 346 P HA 0.258 nan 4.420 nan 0.000 0.279 346 P C -0.658 176.837 177.300 0.325 0.000 1.252 346 P CA -0.876 62.369 63.100 0.241 0.000 0.811 346 P CB 0.631 32.427 31.700 0.159 0.000 1.035 347 L N 2.292 123.661 121.223 0.244 0.000 2.456 347 L HA 0.141 4.481 4.340 -0.000 0.000 0.277 347 L C 0.700 177.729 176.870 0.264 0.000 1.124 347 L CA 0.292 55.323 54.840 0.318 0.000 0.880 347 L CB -0.713 41.515 42.059 0.282 0.000 1.192 347 L HN 0.446 nan 8.230 nan 0.000 0.463 348 S N 5.204 121.010 115.700 0.176 0.000 2.579 348 S HA 0.297 4.767 4.470 -0.000 0.000 0.275 348 S C -1.593 173.081 174.600 0.123 0.000 1.345 348 S CA -0.657 57.581 58.200 0.062 0.000 1.031 348 S CB 0.600 63.729 63.200 -0.118 0.000 0.892 348 S HN 0.641 nan 8.310 nan 0.000 0.529 349 P HA -0.089 nan 4.420 nan 0.000 0.218 349 P C 1.474 178.851 177.300 0.128 0.000 1.148 349 P CA 1.529 64.700 63.100 0.118 0.000 0.822 349 P CB -0.166 31.582 31.700 0.081 0.000 0.784 350 S N -2.595 113.190 115.700 0.141 0.000 2.607 350 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 350 S C 1.394 176.229 174.600 0.393 0.000 0.969 350 S CA 0.378 58.694 58.200 0.195 0.000 0.927 350 S CB -1.441 61.884 63.200 0.208 0.000 0.772 350 S HN 0.167 nan 8.310 nan 0.000 0.533 351 F N 0.743 120.723 119.950 0.050 0.000 2.704 351 F HA 0.247 4.774 4.527 -0.000 0.000 0.304 351 F C 2.239 177.915 175.800 -0.206 0.000 1.094 351 F CA -0.739 57.288 58.000 0.046 0.000 1.275 351 F CB 0.266 39.491 39.000 0.374 0.000 1.073 351 F HN 0.154 nan 8.300 nan 0.000 0.586 352 Q N 1.112 120.974 119.800 0.104 0.000 2.291 352 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 352 Q C 2.022 177.984 176.000 -0.064 0.000 0.976 352 Q CA 1.066 56.951 55.803 0.137 0.000 0.875 352 Q CB -0.466 28.383 28.738 0.186 0.000 0.927 352 Q HN 0.586 nan 8.270 nan 0.000 0.450 353 R N -1.051 119.243 120.500 -0.343 0.000 2.285 353 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 353 R C 1.121 177.018 176.300 -0.671 0.000 1.068 353 R CA 1.009 56.822 56.100 -0.478 0.000 1.004 353 R CB -0.490 29.460 30.300 -0.583 0.000 0.873 353 R HN 0.266 nan 8.270 nan 0.000 0.467 354 Y N -0.521 119.392 120.300 -0.645 0.000 2.511 354 Y HA 0.107 4.657 4.550 -0.000 0.000 0.279 354 Y C 0.292 175.671 175.900 -0.868 0.000 1.157 354 Y CA -0.802 56.679 58.100 -1.031 0.000 1.300 354 Y CB 0.066 37.345 38.460 -1.967 0.000 1.052 354 Y HN 0.007 nan 8.280 nan 0.000 0.529 355 W N 2.596 123.689 121.300 -0.345 0.000 2.251 355 W HA 0.047 4.707 4.660 -0.000 0.000 0.327 355 W C 0.416 176.886 176.519 -0.083 0.000 1.361 355 W CA -0.624 56.649 57.345 -0.119 0.000 1.234 355 W CB 0.231 29.631 29.460 -0.100 0.000 1.212 355 W HN -0.049 nan 8.180 nan 0.000 0.557 356 N N 1.431 120.291 118.700 0.266 0.000 2.307 356 N HA -0.027 4.713 4.740 -0.000 0.000 0.230 356 N C -0.135 175.448 175.510 0.123 0.000 1.297 356 N CA 0.150 53.292 53.050 0.153 0.000 0.884 356 N CB 0.363 38.947 38.487 0.162 0.000 1.115 356 N HN 0.261 nan 8.380 nan 0.000 0.436 357 S N -0.099 115.644 115.700 0.071 0.000 2.525 357 S HA 0.310 4.780 4.470 -0.000 0.000 0.285 357 S C 1.315 175.939 174.600 0.039 0.000 1.283 357 S CA 0.457 58.684 58.200 0.044 0.000 1.072 357 S CB 0.242 63.458 63.200 0.027 0.000 0.867 357 S HN 0.764 nan 8.310 nan 0.000 0.492 358 G N 2.238 111.048 108.800 0.018 0.000 2.157 358 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.248 358 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.248 358 G C -0.260 174.627 174.900 -0.022 0.000 0.979 358 G CA -0.224 44.875 45.100 -0.001 0.000 0.650 358 G HN 0.590 nan 8.290 nan 0.000 0.529 359 E N 0.422 120.607 120.200 -0.024 0.000 2.263 359 E HA 0.533 4.883 4.350 -0.000 0.000 0.264 359 E C -2.660 173.701 176.600 -0.398 0.000 0.923 359 E CA -1.931 54.398 56.400 -0.117 0.000 0.802 359 E CB 2.234 31.976 29.700 0.071 0.000 1.228 359 E HN 0.183 nan 8.360 nan 0.000 0.417 360 P HA 0.141 nan 4.420 nan 0.000 0.287 360 P C -0.002 177.154 177.300 -0.240 0.000 1.294 360 P CA -0.298 62.426 63.100 -0.626 0.000 0.776 360 P CB 0.548 31.652 31.700 -0.992 0.000 0.889 361 N N 2.576 121.209 118.700 -0.112 0.000 2.336 361 N HA -0.106 4.634 4.740 -0.000 0.000 0.189 361 N C 0.675 176.170 175.510 -0.025 0.000 1.113 361 N CA -0.095 52.922 53.050 -0.055 0.000 0.858 361 N CB -0.983 37.487 38.487 -0.029 0.000 0.970 361 N HN 0.275 nan 8.380 nan 0.000 0.471 362 N N 0.015 118.714 118.700 -0.001 0.000 2.696 362 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 362 N C -1.045 174.465 175.510 0.001 0.000 1.090 362 N CA 0.796 53.852 53.050 0.010 0.000 0.716 362 N CB -1.749 36.729 38.487 -0.016 0.000 1.020 362 N HN 0.381 nan 8.380 nan 0.000 0.548 363 S N -0.122 115.582 115.700 0.008 0.000 2.611 363 S HA 0.364 4.834 4.470 -0.000 0.000 0.317 363 S C 1.402 176.007 174.600 0.007 0.000 1.208 363 S CA 0.953 59.156 58.200 0.005 0.000 1.217 363 S CB -0.932 62.273 63.200 0.009 0.000 1.085 363 S HN 1.151 nan 8.310 nan 0.000 0.529 364 G N 4.062 112.861 108.800 -0.001 0.000 2.176 364 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 364 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 364 G C 0.145 175.043 174.900 -0.004 0.000 1.024 364 G CA 0.245 45.344 45.100 -0.001 0.000 0.755 364 G HN 1.529 nan 8.290 nan 0.000 0.507 365 N N -0.632 118.061 118.700 -0.012 0.000 2.483 365 N HA -0.134 4.606 4.740 -0.000 0.000 0.280 365 N C -0.502 174.999 175.510 -0.015 0.000 1.315 365 N CA 1.557 54.591 53.050 -0.027 0.000 0.637 365 N CB -0.845 37.623 38.487 -0.033 0.000 0.893 365 N HN 0.793 nan 8.380 nan 0.000 0.535 366 E N 1.670 121.869 120.200 -0.002 0.000 2.182 366 E HA 0.246 4.596 4.350 -0.000 0.000 0.258 366 E C -0.674 175.933 176.600 0.012 0.000 0.879 366 E CA -0.727 55.696 56.400 0.039 0.000 0.754 366 E CB 0.910 30.670 29.700 0.100 0.000 1.162 366 E HN 0.330 nan 8.360 nan 0.000 0.419 367 D N 1.720 122.056 120.400 -0.106 0.000 2.462 367 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 367 D C -0.388 175.676 176.300 -0.394 0.000 1.173 367 D CA 0.057 53.860 54.000 -0.328 0.000 0.831 367 D CB 0.320 40.883 40.800 -0.395 0.000 1.001 367 D HN 0.222 nan 8.370 nan 0.000 0.499 368 c N 1.277 119.794 118.600 -0.139 0.000 2.441 368 c HA 0.789 5.359 4.570 -0.000 0.000 0.318 368 c C 0.437 174.708 174.090 0.301 0.000 1.222 368 c CA -1.017 55.126 56.329 -0.309 0.000 1.474 368 c CB 1.216 43.170 42.510 -0.926 0.000 2.125 368 c HN 0.323 nan 8.230 nan 0.000 0.479 369 A N 3.013 126.003 122.820 0.283 0.000 2.331 369 A HA 0.715 5.035 4.320 -0.000 0.000 0.283 369 A C -0.178 177.537 177.584 0.219 0.000 1.142 369 A CA -0.238 51.887 52.037 0.148 0.000 0.812 369 A CB 0.402 19.212 19.000 -0.317 0.000 1.074 369 A HN 0.930 nan 8.150 nan 0.000 0.497 370 E N 1.336 121.579 120.200 0.071 0.000 2.367 370 E HA 0.600 4.950 4.350 -0.000 0.000 0.273 370 E C -1.675 174.871 176.600 -0.091 0.000 0.903 370 E CA -0.743 55.673 56.400 0.027 0.000 0.764 370 E CB 1.075 30.746 29.700 -0.048 0.000 1.252 370 E HN 0.370 nan 8.360 nan 0.000 0.446 371 F N 1.442 121.407 119.950 0.025 0.000 2.467 371 F HA 0.293 4.820 4.527 -0.000 0.000 0.362 371 F C 0.617 176.473 175.800 0.092 0.000 1.090 371 F CA 0.150 58.184 58.000 0.057 0.000 1.202 371 F CB 1.554 40.544 39.000 -0.017 0.000 1.113 371 F HN 0.361 nan 8.300 nan 0.000 0.541 372 S N 3.037 118.918 115.700 0.303 0.000 2.733 372 S HA 0.619 5.089 4.470 -0.000 0.000 0.294 372 S C 0.204 174.901 174.600 0.163 0.000 1.149 372 S CA 0.101 58.480 58.200 0.298 0.000 1.034 372 S CB 0.493 63.951 63.200 0.430 0.000 1.015 372 S HN 1.239 nan 8.310 nan 0.000 0.486 373 G N 4.121 112.909 108.800 -0.021 0.000 2.565 373 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.295 373 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.295 373 G C 0.766 175.659 174.900 -0.012 0.000 1.165 373 G CA 0.779 45.869 45.100 -0.017 0.000 0.977 373 G HN 1.933 nan 8.290 nan 0.000 0.546 374 S N 0.512 116.226 115.700 0.023 0.000 2.602 374 S HA 0.638 5.108 4.470 -0.000 0.000 0.240 374 S C 0.820 175.448 174.600 0.046 0.000 0.992 374 S CA 0.795 59.003 58.200 0.013 0.000 0.971 374 S CB 0.674 63.868 63.200 -0.011 0.000 0.855 374 S HN 2.144 nan 8.310 nan 0.000 0.481 375 G N 0.168 109.029 108.800 0.102 0.000 2.976 375 G HA2 0.553 4.513 3.960 -0.000 0.000 0.276 375 G HA3 0.553 4.513 3.960 -0.000 0.000 0.276 375 G C -1.800 173.265 174.900 0.275 0.000 1.207 375 G CA -0.857 44.288 45.100 0.075 0.000 0.803 375 G HN 0.240 nan 8.290 nan 0.000 0.572 376 W N -0.061 121.215 121.300 -0.040 0.000 2.647 376 W HA 0.732 5.392 4.660 0.000 0.000 0.353 376 W C -0.285 176.326 176.519 0.152 0.000 1.080 376 W CA -1.304 55.966 57.345 -0.124 0.000 1.208 376 W CB 1.467 30.558 29.460 -0.616 0.000 1.396 376 W HN 0.564 nan 8.180 nan 0.000 0.573 377 N N 1.186 120.131 118.700 0.408 0.000 2.235 377 N HA 0.232 4.972 4.740 -0.000 0.000 0.293 377 N C -1.672 174.068 175.510 0.383 0.000 1.083 377 N CA -0.478 52.807 53.050 0.391 0.000 0.801 377 N CB 1.557 40.194 38.487 0.250 0.000 1.559 377 N HN 0.316 nan 8.380 nan 0.000 0.472 378 D N 1.219 121.808 120.400 0.315 0.000 2.177 378 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 378 D C -0.683 175.766 176.300 0.249 0.000 1.063 378 D CA -0.219 53.974 54.000 0.323 0.000 0.867 378 D CB 0.984 41.969 40.800 0.308 0.000 1.168 378 D HN 0.401 nan 8.370 nan 0.000 0.445 379 N N 0.911 119.789 118.700 0.297 0.000 2.697 379 N HA 0.319 5.059 4.740 -0.000 0.000 0.272 379 N C -0.932 174.727 175.510 0.248 0.000 1.381 379 N CA -0.717 52.479 53.050 0.244 0.000 0.797 379 N CB 2.145 40.775 38.487 0.237 0.000 1.523 379 N HN 0.256 nan 8.380 nan 0.000 0.518 380 R N 0.275 120.895 120.500 0.199 0.000 2.489 380 R HA 0.141 4.481 4.340 -0.000 0.000 0.287 380 R C 0.860 177.298 176.300 0.229 0.000 1.053 380 R CA -0.114 56.077 56.100 0.151 0.000 1.036 380 R CB 0.140 30.510 30.300 0.118 0.000 0.966 380 R HN 0.553 nan 8.270 nan 0.000 0.432 381 c N 1.645 120.283 118.600 0.063 0.000 2.449 381 c HA -0.058 4.512 4.570 -0.000 0.000 0.283 381 c C 1.585 175.736 174.090 0.102 0.000 1.453 381 c CA 0.438 56.725 56.329 -0.069 0.000 1.779 381 c CB -0.949 41.420 42.510 -0.235 0.000 1.779 381 c HN 0.855 nan 8.230 nan 0.000 0.546 382 D N 0.412 120.911 120.400 0.166 0.000 2.340 382 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 382 D C 0.559 176.995 176.300 0.225 0.000 1.039 382 D CA 0.319 54.424 54.000 0.174 0.000 0.866 382 D CB -0.232 40.639 40.800 0.118 0.000 0.913 382 D HN 0.252 nan 8.370 nan 0.000 0.523 383 V N 1.582 121.694 119.914 0.330 0.000 2.811 383 V HA 0.009 4.129 4.120 -0.000 0.000 0.302 383 V C 0.397 176.715 176.094 0.372 0.000 1.063 383 V CA -0.106 62.371 62.300 0.295 0.000 1.088 383 V CB 1.222 33.193 31.823 0.246 0.000 0.982 383 V HN 0.046 nan 8.190 nan 0.000 0.485 384 D N 3.945 124.455 120.400 0.184 0.000 2.339 384 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 384 D C -0.274 176.035 176.300 0.015 0.000 1.183 384 D CA 0.101 54.193 54.000 0.152 0.000 0.859 384 D CB 0.675 41.512 40.800 0.062 0.000 1.067 384 D HN 0.469 nan 8.370 nan 0.000 0.484 385 N N 1.281 119.998 118.700 0.029 0.000 2.405 385 N HA 0.268 5.008 4.740 -0.000 0.000 0.285 385 N C -0.666 174.833 175.510 -0.018 0.000 1.262 385 N CA -0.537 52.374 53.050 -0.231 0.000 0.773 385 N CB 1.034 38.976 38.487 -0.909 0.000 1.490 385 N HN 0.195 nan 8.380 nan 0.000 0.486 386 Y N -0.181 120.157 120.300 0.064 0.000 2.299 386 Y HA 0.292 4.842 4.550 -0.000 0.000 0.335 386 Y C 0.441 176.494 175.900 0.255 0.000 1.287 386 Y CA 0.037 58.189 58.100 0.087 0.000 1.424 386 Y CB 0.603 38.995 38.460 -0.114 0.000 1.326 386 Y HN 0.552 nan 8.280 nan 0.000 0.567 387 W N 0.292 121.736 121.300 0.239 0.000 3.029 387 W HA 0.805 5.465 4.660 -0.000 0.000 0.339 387 W C -2.452 174.147 176.519 0.134 0.000 1.198 387 W CA -1.413 56.087 57.345 0.257 0.000 1.148 387 W CB 0.600 30.243 29.460 0.306 0.000 1.451 387 W HN 0.203 nan 8.180 nan 0.000 0.564 388 I N 3.123 123.876 120.570 0.305 0.000 2.418 388 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 388 I C -0.589 175.724 176.117 0.328 0.000 1.008 388 I CA -0.607 60.782 61.300 0.149 0.000 1.104 388 I CB 1.284 39.378 38.000 0.157 0.000 1.264 388 I HN 0.479 nan 8.210 nan 0.000 0.438 389 c N 5.153 123.906 118.600 0.255 0.000 2.365 389 c HA 0.610 5.180 4.570 -0.000 0.000 0.349 389 c C 0.111 174.337 174.090 0.226 0.000 1.191 389 c CA -0.618 55.886 56.329 0.291 0.000 2.114 389 c CB 1.343 44.036 42.510 0.305 0.000 2.367 389 c HN 0.710 nan 8.230 nan 0.000 0.530 390 K N 2.134 122.663 120.400 0.214 0.000 2.501 390 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 390 K C -1.376 175.274 176.600 0.083 0.000 0.934 390 K CA -0.367 55.928 56.287 0.014 0.000 0.797 390 K CB 1.373 33.786 32.500 -0.146 0.000 1.270 390 K HN 0.952 nan 8.250 nan 0.000 0.431 391 K N 1.921 122.338 120.400 0.029 0.000 2.579 391 K HA 0.525 4.845 4.320 -0.000 0.000 0.284 391 K C -3.140 173.424 176.600 -0.059 0.000 0.990 391 K CA -1.998 54.291 56.287 0.004 0.000 0.880 391 K CB 1.746 34.256 32.500 0.016 0.000 1.488 391 K HN 0.190 nan 8.250 nan 0.000 0.425 392 P HA 0.075 nan 4.420 nan 0.000 0.271 392 P C -0.812 176.476 177.300 -0.019 0.000 1.218 392 P CA -0.238 62.841 63.100 -0.036 0.000 0.780 392 P CB 0.832 32.524 31.700 -0.014 0.000 0.901 393 A N 2.231 125.062 122.820 0.019 0.000 2.425 393 A HA 0.522 4.842 4.320 -0.000 0.000 0.242 393 A C 0.336 177.936 177.584 0.026 0.000 1.077 393 A CA 0.197 52.277 52.037 0.072 0.000 0.781 393 A CB -0.335 18.787 19.000 0.204 0.000 1.020 393 A HN 0.577 nan 8.150 nan 0.000 0.494 394 A N 0.105 122.942 122.820 0.029 0.000 2.299 394 A HA 0.516 4.836 4.320 -0.000 0.000 0.332 394 A C 0.779 178.353 177.584 -0.018 0.000 1.131 394 A CA -0.148 51.911 52.037 0.036 0.000 0.844 394 A CB 0.489 19.532 19.000 0.072 0.000 1.251 394 A HN 1.042 nan 8.150 nan 0.000 0.486 395 c N -0.812 117.740 118.600 -0.081 0.000 2.634 395 c HA 0.391 4.961 4.570 -0.000 0.000 0.268 395 c C 0.044 173.805 174.090 -0.549 0.000 1.322 395 c CA -0.049 56.036 56.329 -0.407 0.000 1.737 395 c CB -1.915 40.221 42.510 -0.624 0.000 1.976 395 c HN 0.543 nan 8.230 nan 0.000 0.547 396 F N -0.163 119.871 119.950 0.140 0.000 2.613 396 F HA 0.523 5.050 4.527 0.000 0.000 0.314 396 F C 0.426 176.180 175.800 -0.077 0.000 1.075 396 F CA -0.987 57.037 58.000 0.039 0.000 0.945 396 F CB 0.882 39.878 39.000 -0.006 0.000 1.310 396 F HN -0.201 nan 8.300 nan 0.000 0.467 397 R N 0.000 120.469 120.500 -0.052 0.000 2.786 397 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 397 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 397 R CB 0.000 30.147 30.300 -0.255 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535