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 1nzv_1_B DATA FIRST_RESID 251 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CPT 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 251 A HA 0.000 nan 4.320 nan 0.000 0.244 251 A C 0.000 177.090 177.584 -0.823 0.000 1.274 251 A CA 0.000 51.879 52.037 -0.264 0.000 0.836 251 A CB 0.000 19.103 19.000 0.172 0.000 0.831 252 E N 1.401 121.228 120.200 -0.621 0.000 2.372 252 E HA 0.197 4.547 4.350 0.000 0.000 0.201 252 E C 1.812 178.075 176.600 -0.562 0.000 0.938 252 E CA 1.656 57.725 56.400 -0.553 0.000 0.944 252 E CB 0.331 29.851 29.700 -0.300 0.000 0.937 252 E HN 0.902 nan 8.360 nan 0.000 0.495 253 E N 1.004 120.896 120.200 -0.513 0.000 2.118 253 E HA -0.182 4.168 4.350 0.000 0.000 0.195 253 E C 1.549 178.032 176.600 -0.196 0.000 0.992 253 E CA 1.696 57.904 56.400 -0.320 0.000 0.804 253 E CB -1.260 28.351 29.700 -0.149 0.000 0.741 253 E HN 0.655 nan 8.360 nan 0.000 0.458 254 W N -2.137 119.199 121.300 0.060 0.000 3.197 254 W HA 0.332 4.992 4.660 -0.000 0.000 0.274 254 W C 0.301 177.013 176.519 0.323 0.000 1.297 254 W CA -0.684 56.739 57.345 0.129 0.000 1.662 254 W CB -0.411 29.079 29.460 0.051 0.000 1.106 254 W HN 0.172 nan 8.180 nan 0.000 0.663 255 Y N 1.542 121.821 120.300 -0.035 0.000 2.365 255 Y HA 0.238 4.788 4.550 0.001 0.000 0.340 255 Y C -0.284 175.650 175.900 0.057 0.000 1.016 255 Y CA -1.192 56.961 58.100 0.087 0.000 1.196 255 Y CB 0.255 38.577 38.460 -0.231 0.000 1.167 255 Y HN -0.180 nan 8.280 nan 0.000 0.509 256 F N 3.827 123.504 119.950 -0.454 0.000 2.668 256 F HA 0.321 4.849 4.527 0.001 0.000 0.301 256 F C 1.428 176.961 175.800 -0.446 0.000 1.106 256 F CA 0.121 57.920 58.000 -0.334 0.000 1.289 256 F CB 0.003 38.909 39.000 -0.157 0.000 1.006 256 F HN 0.847 nan 8.300 nan 0.000 0.535 257 G N 1.268 109.568 108.800 -0.833 0.000 2.634 257 G HA2 -0.388 3.572 3.960 0.000 0.000 0.309 257 G HA3 -0.388 3.572 3.960 0.000 0.000 0.309 257 G C 0.918 175.740 174.900 -0.129 0.000 1.265 257 G CA 0.265 45.094 45.100 -0.452 0.000 0.998 257 G HN 0.357 nan 8.290 nan 0.000 0.551 258 K N 0.623 121.012 120.400 -0.019 0.000 2.790 258 K HA 0.347 4.668 4.320 0.000 0.000 0.229 258 K C 1.085 177.689 176.600 0.006 0.000 1.040 258 K CA -0.197 56.095 56.287 0.010 0.000 1.211 258 K CB -0.046 32.468 32.500 0.023 0.000 1.002 258 K HN 0.458 nan 8.250 nan 0.000 0.479 259 I N 1.929 122.506 120.570 0.011 0.000 2.754 259 I HA -0.059 4.112 4.170 0.000 0.000 0.285 259 I C 0.839 176.955 176.117 -0.001 0.000 1.166 259 I CA 0.044 61.358 61.300 0.024 0.000 1.417 259 I CB 0.829 38.867 38.000 0.062 0.000 1.382 259 I HN 0.249 nan 8.210 nan 0.000 0.588 260 T N 3.668 118.217 114.554 -0.009 0.000 2.754 260 T HA 0.188 4.538 4.350 0.000 0.000 0.286 260 T C 1.067 175.738 174.700 -0.049 0.000 0.997 260 T CA -0.342 61.740 62.100 -0.030 0.000 0.982 260 T CB 1.111 69.962 68.868 -0.027 0.000 1.027 260 T HN 0.806 nan 8.240 nan 0.000 0.529 261 R N 0.195 120.641 120.500 -0.090 0.000 2.066 261 R HA -0.042 4.298 4.340 0.000 0.000 0.232 261 R C 3.000 179.259 176.300 -0.068 0.000 1.131 261 R CA 1.659 57.664 56.100 -0.159 0.000 0.955 261 R CB -0.906 29.241 30.300 -0.254 0.000 0.851 261 R HN 0.745 nan 8.270 nan 0.000 0.432 262 R N 0.253 120.724 120.500 -0.048 0.000 2.081 262 R HA -0.099 4.241 4.340 0.000 0.000 0.235 262 R C 2.345 178.640 176.300 -0.009 0.000 1.131 262 R CA 2.183 58.272 56.100 -0.019 0.000 0.960 262 R CB -1.947 28.341 30.300 -0.020 0.000 0.856 262 R HN 0.711 nan 8.270 nan 0.000 0.436 263 E N 0.809 121.000 120.200 -0.014 0.000 2.152 263 E HA -0.129 4.221 4.350 0.000 0.000 0.192 263 E C 2.267 178.849 176.600 -0.030 0.000 0.983 263 E CA 1.666 58.059 56.400 -0.012 0.000 0.818 263 E CB -0.650 29.049 29.700 -0.002 0.000 0.758 263 E HN 0.907 nan 8.360 nan 0.000 0.467 264 S N 0.500 116.180 115.700 -0.033 0.000 2.387 264 S HA -0.148 4.322 4.470 0.000 0.000 0.226 264 S C 1.942 176.521 174.600 -0.035 0.000 1.026 264 S CA 1.259 59.418 58.200 -0.068 0.000 0.972 264 S CB -0.085 63.110 63.200 -0.008 0.000 0.814 264 S HN 0.676 nan 8.310 nan 0.000 0.477 265 E N 1.038 121.256 120.200 0.029 0.000 2.208 265 E HA -0.058 4.292 4.350 0.000 0.000 0.193 265 E C 2.311 178.908 176.600 -0.006 0.000 0.988 265 E CA 0.518 56.936 56.400 0.029 0.000 0.828 265 E CB -0.168 29.575 29.700 0.071 0.000 0.763 265 E HN 0.548 nan 8.360 nan 0.000 0.478 266 R N 0.952 121.445 120.500 -0.012 0.000 2.090 266 R HA -0.074 4.266 4.340 0.000 0.000 0.228 266 R C 2.265 178.550 176.300 -0.025 0.000 1.110 266 R CA 0.736 56.828 56.100 -0.013 0.000 0.973 266 R CB 0.001 30.296 30.300 -0.008 0.000 0.869 266 R HN 0.146 nan 8.270 nan 0.000 0.440 267 L N 0.327 121.520 121.223 -0.049 0.000 2.044 267 L HA -0.119 4.221 4.340 0.000 0.000 0.205 267 L C 2.380 179.204 176.870 -0.077 0.000 1.075 267 L CA 0.926 55.725 54.840 -0.069 0.000 0.747 267 L CB -0.346 41.630 42.059 -0.138 0.000 0.903 267 L HN 0.205 nan 8.230 nan 0.000 0.435 268 L N -0.368 120.799 121.223 -0.092 0.000 2.093 268 L HA -0.160 4.180 4.340 0.000 0.000 0.208 268 L C 2.061 178.906 176.870 -0.042 0.000 1.085 268 L CA 0.907 55.701 54.840 -0.077 0.000 0.755 268 L CB -0.277 41.733 42.059 -0.083 0.000 0.904 268 L HN 0.248 nan 8.230 nan 0.000 0.435 269 L N 0.081 121.288 121.223 -0.028 0.000 2.737 269 L HA -0.019 4.321 4.340 0.000 0.000 0.246 269 L C 0.677 177.544 176.870 -0.004 0.000 1.153 269 L CA -0.198 54.636 54.840 -0.009 0.000 0.920 269 L CB -0.825 41.232 42.059 -0.002 0.000 1.090 269 L HN 0.261 nan 8.230 nan 0.000 0.430 270 N N 1.783 120.476 118.700 -0.012 0.000 2.452 270 N HA 0.036 4.776 4.740 0.000 0.000 0.266 270 N C -1.279 174.227 175.510 -0.007 0.000 1.175 270 N CA -1.123 51.922 53.050 -0.008 0.000 0.945 270 N CB 1.452 39.932 38.487 -0.011 0.000 1.063 270 N HN -0.026 nan 8.380 nan 0.000 0.472 271 P HA -0.224 nan 4.420 nan 0.000 0.217 271 P C 0.822 178.111 177.300 -0.018 0.000 1.148 271 P CA 1.472 64.568 63.100 -0.006 0.000 0.834 271 P CB 0.256 31.955 31.700 -0.002 0.000 0.783 272 E N -0.804 119.387 120.200 -0.015 0.000 2.285 272 E HA -0.069 4.281 4.350 0.000 0.000 0.194 272 E C 0.230 176.818 176.600 -0.020 0.000 0.997 272 E CA 0.203 56.593 56.400 -0.017 0.000 0.845 272 E CB -0.732 28.962 29.700 -0.011 0.000 0.782 272 E HN 0.183 nan 8.360 nan 0.000 0.491 273 N N 3.609 122.297 118.700 -0.020 0.000 2.452 273 N HA 0.162 4.903 4.740 0.000 0.000 0.266 273 N C -2.295 173.195 175.510 -0.034 0.000 1.175 273 N CA -1.127 51.909 53.050 -0.022 0.000 0.945 273 N CB 0.855 39.328 38.487 -0.024 0.000 1.063 273 N HN 0.122 nan 8.380 nan 0.000 0.472 274 P HA 0.121 nan 4.420 nan 0.000 0.273 274 P C 0.095 177.341 177.300 -0.091 0.000 1.250 274 P CA -0.425 62.641 63.100 -0.056 0.000 0.793 274 P CB 0.809 32.493 31.700 -0.027 0.000 1.011 275 R N 0.714 121.114 120.500 -0.167 0.000 2.449 275 R HA 0.341 4.681 4.340 0.000 0.000 0.296 275 R C 0.898 176.885 176.300 -0.523 0.000 1.047 275 R CA 1.150 57.041 56.100 -0.349 0.000 1.018 275 R CB -0.858 29.185 30.300 -0.428 0.000 0.962 275 R HN 0.829 nan 8.270 nan 0.000 0.428 276 G N 2.406 110.995 108.800 -0.353 0.000 2.184 276 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 276 G HA3 -0.226 3.734 3.960 0.000 0.000 0.206 276 G C 0.032 175.044 174.900 0.187 0.000 0.995 276 G CA 0.009 45.090 45.100 -0.031 0.000 0.651 276 G HN 0.639 nan 8.290 nan 0.000 0.511 277 T N 1.822 116.441 114.554 0.108 0.000 2.916 277 T HA 0.536 4.886 4.350 0.000 0.000 0.303 277 T C -0.023 174.800 174.700 0.205 0.000 1.025 277 T CA 1.137 63.318 62.100 0.136 0.000 1.142 277 T CB 0.506 69.382 68.868 0.013 0.000 0.947 277 T HN 1.120 nan 8.240 nan 0.000 0.544 278 F N 1.767 121.719 119.950 0.003 0.000 2.754 278 F HA 0.850 5.377 4.527 0.000 0.000 0.320 278 F C -1.904 173.915 175.800 0.032 0.000 1.156 278 F CA -2.015 55.984 58.000 -0.001 0.000 0.950 278 F CB 0.923 39.927 39.000 0.007 0.000 1.388 278 F HN 0.485 nan 8.300 nan 0.000 0.485 279 L N -0.616 120.648 121.223 0.069 0.000 2.710 279 L HA 0.869 5.209 4.340 0.000 0.000 0.260 279 L C -1.957 175.100 176.870 0.312 0.000 0.993 279 L CA -1.082 53.811 54.840 0.088 0.000 0.877 279 L CB 1.387 43.239 42.059 -0.344 0.000 1.461 279 L HN 0.628 nan 8.230 nan 0.000 0.413 280 V N 1.369 121.561 119.914 0.464 0.000 2.628 280 V HA 0.921 5.041 4.120 0.000 0.000 0.306 280 V C -0.073 176.213 176.094 0.320 0.000 1.045 280 V CA -0.347 62.230 62.300 0.461 0.000 0.905 280 V CB 1.698 33.915 31.823 0.656 0.000 0.997 280 V HN 1.067 nan 8.190 nan 0.000 0.436 281 R N 2.239 122.906 120.500 0.277 0.000 2.810 281 R HA 0.666 5.007 4.340 0.000 0.000 0.266 281 R C -1.065 175.425 176.300 0.317 0.000 1.061 281 R CA -1.041 55.130 56.100 0.120 0.000 0.943 281 R CB 1.844 32.180 30.300 0.061 0.000 1.237 281 R HN 0.514 nan 8.270 nan 0.000 0.459 282 E N 0.786 121.102 120.200 0.192 0.000 2.349 282 E HA 0.136 4.486 4.350 0.000 0.000 0.265 282 E C -0.756 175.860 176.600 0.026 0.000 1.064 282 E CA -0.448 56.016 56.400 0.106 0.000 0.886 282 E CB 1.625 31.352 29.700 0.045 0.000 1.036 282 E HN 0.404 nan 8.360 nan 0.000 0.413 283 S N 1.412 117.084 115.700 -0.046 0.000 2.523 283 S HA 0.026 4.496 4.470 0.000 0.000 0.275 283 S C 0.739 175.309 174.600 -0.049 0.000 1.281 283 S CA -0.280 57.899 58.200 -0.035 0.000 1.050 283 S CB 0.547 63.724 63.200 -0.039 0.000 0.937 283 S HN 0.449 nan 8.310 nan 0.000 0.492 284 E N 2.278 122.450 120.200 -0.047 0.000 2.158 284 E HA -0.073 4.278 4.350 0.000 0.000 0.191 284 E C 1.635 178.210 176.600 -0.041 0.000 0.982 284 E CA 1.399 57.773 56.400 -0.044 0.000 0.823 284 E CB -0.006 29.664 29.700 -0.050 0.000 0.766 284 E HN 0.900 nan 8.360 nan 0.000 0.468 285 T N -2.063 112.465 114.554 -0.043 0.000 3.044 285 T HA 0.066 4.416 4.350 0.000 0.000 0.250 285 T C 0.822 175.504 174.700 -0.030 0.000 1.081 285 T CA -0.027 62.052 62.100 -0.035 0.000 1.040 285 T CB 0.423 69.270 68.868 -0.036 0.000 0.962 285 T HN -0.191 nan 8.240 nan 0.000 0.506 286 T N 2.391 116.924 114.554 -0.035 0.000 2.864 286 T HA 0.641 4.991 4.350 0.000 0.000 0.299 286 T C -0.197 174.472 174.700 -0.051 0.000 1.011 286 T CA -0.764 61.316 62.100 -0.034 0.000 0.975 286 T CB 1.324 70.176 68.868 -0.026 0.000 0.962 286 T HN 0.550 nan 8.240 nan 0.000 0.448 287 K N 0.919 121.294 120.400 -0.043 0.000 2.412 287 K HA 0.530 4.851 4.320 0.000 0.000 0.281 287 K C 1.458 178.019 176.600 -0.066 0.000 1.027 287 K CA 0.114 56.370 56.287 -0.051 0.000 0.989 287 K CB -0.669 31.813 32.500 -0.030 0.000 0.935 287 K HN 1.412 nan 8.250 nan 0.000 0.475 288 G N -0.565 108.172 108.800 -0.106 0.000 2.205 288 G HA2 0.099 4.059 3.960 0.000 0.000 0.261 288 G HA3 0.099 4.059 3.960 0.000 0.000 0.261 288 G C 0.519 175.305 174.900 -0.190 0.000 0.980 288 G CA 0.747 45.777 45.100 -0.116 0.000 0.632 288 G HN 2.017 nan 8.290 nan 0.000 0.533 289 A N -0.858 121.836 122.820 -0.209 0.000 2.281 289 A HA 0.920 5.240 4.320 0.000 0.000 0.329 289 A C -0.277 177.113 177.584 -0.323 0.000 1.122 289 A CA -0.533 51.411 52.037 -0.155 0.000 0.850 289 A CB 1.027 20.000 19.000 -0.045 0.000 1.207 289 A HN 0.593 nan 8.150 nan 0.000 0.495 290 Y N -1.310 119.082 120.300 0.154 0.000 2.772 290 Y HA 0.668 5.218 4.550 0.000 0.000 0.324 290 Y C 0.360 176.349 175.900 0.149 0.000 1.169 290 Y CA -0.594 57.615 58.100 0.181 0.000 1.198 290 Y CB 1.641 40.244 38.460 0.240 0.000 1.402 290 Y HN 0.885 nan 8.280 nan 0.000 0.577 291 C N 1.307 120.825 119.300 0.364 0.000 3.006 291 C HA 0.630 5.091 4.460 0.000 0.000 0.359 291 C C -1.988 173.167 174.990 0.275 0.000 1.103 291 C CA -0.820 58.355 59.018 0.263 0.000 1.286 291 C CB 0.283 28.136 27.740 0.188 0.000 1.694 291 C HN 0.708 nan 8.230 nan 0.000 0.511 292 L N 5.210 126.588 121.223 0.258 0.000 2.276 292 L HA 0.662 5.003 4.340 0.000 0.000 0.286 292 L C -0.147 176.874 176.870 0.252 0.000 1.024 292 L CA 0.627 55.609 54.840 0.236 0.000 0.826 292 L CB 1.411 43.553 42.059 0.138 0.000 1.211 292 L HN 0.761 nan 8.230 nan 0.000 0.422 293 S N 4.312 120.139 115.700 0.211 0.000 2.429 293 S HA 0.752 5.222 4.470 0.000 0.000 0.302 293 S C -0.558 174.082 174.600 0.066 0.000 1.115 293 S CA -0.566 57.676 58.200 0.071 0.000 1.095 293 S CB 1.297 64.563 63.200 0.110 0.000 0.987 293 S HN 0.423 nan 8.310 nan 0.000 0.474 294 V N 2.785 122.703 119.914 0.008 0.000 2.735 294 V HA 0.559 4.680 4.120 0.000 0.000 0.310 294 V C 0.174 176.259 176.094 -0.015 0.000 1.061 294 V CA -1.083 61.259 62.300 0.071 0.000 0.913 294 V CB 2.108 34.013 31.823 0.136 0.000 1.005 294 V HN 0.913 nan 8.190 nan 0.000 0.428 295 S N 1.932 117.630 115.700 -0.002 0.000 2.565 295 S HA 0.633 5.104 4.470 0.000 0.000 0.274 295 S C -0.665 173.920 174.600 -0.025 0.000 1.309 295 S CA -0.331 57.852 58.200 -0.028 0.000 1.043 295 S CB 1.640 64.824 63.200 -0.026 0.000 0.939 295 S HN 0.836 nan 8.310 nan 0.000 0.504 296 D N 0.056 120.458 120.400 0.003 0.000 2.781 296 D HA 0.734 5.375 4.640 0.000 0.000 0.295 296 D C -1.661 174.723 176.300 0.139 0.000 1.143 296 D CA -0.656 53.369 54.000 0.043 0.000 1.076 296 D CB 1.581 42.413 40.800 0.054 0.000 1.444 296 D HN 0.534 nan 8.370 nan 0.000 0.567 297 F N 0.335 120.272 119.950 -0.020 0.000 2.672 297 F HA 0.420 4.947 4.527 -0.001 0.000 0.311 297 F C -2.046 173.759 175.800 0.008 0.000 1.113 297 F CA -0.516 57.477 58.000 -0.012 0.000 0.996 297 F CB 1.523 40.511 39.000 -0.021 0.000 1.286 297 F HN 0.429 nan 8.300 nan 0.000 0.441 298 D N 2.692 122.597 120.400 -0.825 0.000 2.654 298 D HA 0.183 4.823 4.640 0.000 0.000 0.231 298 D C -0.462 175.346 176.300 -0.820 0.000 1.239 298 D CA -0.787 52.917 54.000 -0.495 0.000 0.790 298 D CB 1.034 41.714 40.800 -0.200 0.000 1.480 298 D HN 0.466 nan 8.370 nan 0.000 0.442 299 N N 0.468 118.954 118.700 -0.357 0.000 2.094 299 N HA -0.293 4.447 4.740 0.000 0.000 0.191 299 N C 1.585 176.970 175.510 -0.208 0.000 1.023 299 N CA 1.671 54.594 53.050 -0.212 0.000 0.857 299 N CB -0.001 38.472 38.487 -0.023 0.000 1.013 299 N HN 0.551 nan 8.380 nan 0.000 0.426 300 A N 1.000 123.713 122.820 -0.180 0.000 1.872 300 A HA -0.061 4.259 4.320 0.000 0.000 0.214 300 A C 2.111 179.604 177.584 -0.151 0.000 1.187 300 A CA 1.119 53.079 52.037 -0.128 0.000 0.614 300 A CB -0.210 18.737 19.000 -0.089 0.000 0.826 300 A HN 0.273 nan 8.150 nan 0.000 0.442 301 K N -1.254 119.024 120.400 -0.202 0.000 2.186 301 K HA 0.287 4.607 4.320 0.000 0.000 0.202 301 K C 1.234 177.704 176.600 -0.217 0.000 1.052 301 K CA 0.455 56.636 56.287 -0.177 0.000 0.965 301 K CB -0.205 32.200 32.500 -0.158 0.000 0.746 301 K HN 0.664 nan 8.250 nan 0.000 0.457 302 G N 1.480 110.025 108.800 -0.426 0.000 2.553 302 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 302 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 302 G C -0.553 174.183 174.900 -0.274 0.000 1.277 302 G CA -0.683 44.160 45.100 -0.429 0.000 0.910 302 G HN 0.128 nan 8.290 nan 0.000 0.576 303 L N 2.889 124.180 121.223 0.112 0.000 2.477 303 L HA 0.331 4.672 4.340 0.000 0.000 0.272 303 L C 0.629 177.518 176.870 0.032 0.000 1.157 303 L CA -0.083 54.858 54.840 0.169 0.000 0.889 303 L CB -0.066 42.092 42.059 0.166 0.000 1.158 303 L HN 0.848 nan 8.230 nan 0.000 0.473 304 N N 2.674 121.378 118.700 0.007 0.000 2.416 304 N HA 0.446 5.187 4.740 0.000 0.000 0.276 304 N C -1.352 174.127 175.510 -0.052 0.000 1.261 304 N CA -0.687 52.345 53.050 -0.031 0.000 0.790 304 N CB 2.152 40.606 38.487 -0.056 0.000 1.554 304 N HN 0.114 nan 8.380 nan 0.000 0.481 305 V N 0.898 120.757 119.914 -0.092 0.000 2.435 305 V HA 0.363 4.483 4.120 0.000 0.000 0.290 305 V C -0.105 175.793 176.094 -0.326 0.000 1.030 305 V CA -0.709 61.470 62.300 -0.203 0.000 0.881 305 V CB 1.289 32.966 31.823 -0.243 0.000 0.983 305 V HN 0.528 nan 8.190 nan 0.000 0.445 306 K N 3.972 124.177 120.400 -0.326 0.000 2.211 306 K HA 0.475 4.795 4.320 0.000 0.000 0.275 306 K C -0.615 175.651 176.600 -0.556 0.000 1.024 306 K CA -0.455 55.607 56.287 -0.375 0.000 0.887 306 K CB 0.998 33.377 32.500 -0.202 0.000 1.084 306 K HN 0.651 nan 8.250 nan 0.000 0.463 307 H N 3.127 122.000 119.070 -0.327 0.000 2.551 307 H HA 0.226 4.782 4.556 -0.000 0.000 0.321 307 H C -0.723 174.381 175.328 -0.374 0.000 1.028 307 H CA -0.462 55.450 56.048 -0.226 0.000 1.215 307 H CB 0.601 30.293 29.762 -0.116 0.000 1.414 307 H HN 0.401 nan 8.280 nan 0.000 0.480 308 Y N 1.678 122.033 120.300 0.092 0.000 2.331 308 Y HA 0.152 4.702 4.550 0.001 0.000 0.338 308 Y C 0.869 176.818 175.900 0.081 0.000 0.976 308 Y CA -0.620 57.512 58.100 0.053 0.000 1.137 308 Y CB 1.270 39.717 38.460 -0.022 0.000 1.172 308 Y HN 0.400 nan 8.280 nan 0.000 0.478 309 K N 4.341 124.849 120.400 0.180 0.000 2.368 309 K HA 0.350 4.670 4.320 0.000 0.000 0.282 309 K C -0.919 175.772 176.600 0.151 0.000 1.035 309 K CA -0.043 56.328 56.287 0.140 0.000 0.973 309 K CB 0.328 32.877 32.500 0.081 0.000 0.957 309 K HN 0.687 nan 8.250 nan 0.000 0.474 310 I N 5.708 126.386 120.570 0.180 0.000 2.328 310 I HA 0.267 4.437 4.170 0.000 0.000 0.287 310 I C 0.212 176.422 176.117 0.154 0.000 1.012 310 I CA -0.657 60.761 61.300 0.197 0.000 1.195 310 I CB 1.356 39.545 38.000 0.314 0.000 1.350 310 I HN 0.505 nan 8.210 nan 0.000 0.464 311 R N 4.202 124.635 120.500 -0.112 0.000 2.536 311 R HA 0.537 4.877 4.340 0.000 0.000 0.279 311 R C -0.531 175.668 176.300 -0.168 0.000 1.001 311 R CA -0.937 55.033 56.100 -0.216 0.000 1.027 311 R CB 1.493 31.489 30.300 -0.506 0.000 1.096 311 R HN 0.287 nan 8.270 nan 0.000 0.502 312 K N 2.391 122.746 120.400 -0.075 0.000 2.345 312 K HA 0.327 4.647 4.320 0.000 0.000 0.255 312 K C -1.193 175.334 176.600 -0.122 0.000 0.934 312 K CA -0.395 55.775 56.287 -0.196 0.000 0.801 312 K CB 1.063 33.469 32.500 -0.157 0.000 1.137 312 K HN 0.421 nan 8.250 nan 0.000 0.424 313 L N 3.335 124.495 121.223 -0.106 0.000 2.371 313 L HA 0.278 4.618 4.340 0.000 0.000 0.272 313 L C 1.504 178.341 176.870 -0.055 0.000 1.124 313 L CA 0.539 55.371 54.840 -0.014 0.000 0.816 313 L CB 1.154 43.239 42.059 0.043 0.000 1.129 313 L HN 1.011 nan 8.230 nan 0.000 0.448 314 D N 0.852 121.241 120.400 -0.020 0.000 2.182 314 D HA -0.164 4.476 4.640 0.000 0.000 0.201 314 D C 1.492 177.779 176.300 -0.021 0.000 0.986 314 D CA 1.762 55.751 54.000 -0.018 0.000 0.847 314 D CB 0.026 40.825 40.800 -0.003 0.000 0.942 314 D HN 0.686 nan 8.370 nan 0.000 0.467 315 S N -2.374 113.315 115.700 -0.019 0.000 2.749 315 S HA 0.553 5.023 4.470 0.000 0.000 0.246 315 S C 0.919 175.504 174.600 -0.024 0.000 1.023 315 S CA 0.368 58.558 58.200 -0.017 0.000 1.012 315 S CB 0.828 64.022 63.200 -0.009 0.000 0.942 315 S HN 0.780 nan 8.310 nan 0.000 0.531 316 G N 0.207 108.982 108.800 -0.041 0.000 3.247 316 G HA2 0.745 4.705 3.960 0.000 0.000 0.226 316 G HA3 0.745 4.705 3.960 0.000 0.000 0.226 316 G C 0.032 174.874 174.900 -0.097 0.000 1.220 316 G CA -0.267 44.807 45.100 -0.042 0.000 0.875 316 G HN 0.487 nan 8.290 nan 0.000 0.606 317 G N -1.405 107.361 108.800 -0.057 0.000 2.782 317 G HA2 0.578 4.538 3.960 0.000 0.000 0.201 317 G HA3 0.578 4.538 3.960 0.000 0.000 0.201 317 G C -1.231 173.569 174.900 -0.167 0.000 1.374 317 G CA -0.807 44.246 45.100 -0.078 0.000 1.039 317 G HN 0.318 nan 8.290 nan 0.000 0.576 318 F N -0.448 119.633 119.950 0.218 0.000 2.492 318 F HA 0.654 5.182 4.527 0.000 0.000 0.327 318 F C -0.307 175.717 175.800 0.372 0.000 1.079 318 F CA -0.432 57.707 58.000 0.232 0.000 0.967 318 F CB 2.163 41.283 39.000 0.200 0.000 1.169 318 F HN 0.580 nan 8.300 nan 0.000 0.472 319 Y N -0.557 119.980 120.300 0.396 0.000 2.641 319 Y HA 0.588 5.138 4.550 0.001 0.000 0.333 319 Y C -1.027 175.040 175.900 0.279 0.000 1.174 319 Y CA -1.335 56.948 58.100 0.304 0.000 1.057 319 Y CB 0.697 39.212 38.460 0.091 0.000 1.322 319 Y HN 0.476 nan 8.280 nan 0.000 0.457 320 I N 0.531 121.367 120.570 0.443 0.000 3.616 320 I HA 0.111 4.281 4.170 0.000 0.000 0.296 320 I C 0.413 176.756 176.117 0.377 0.000 1.226 320 I CA 0.673 62.153 61.300 0.300 0.000 1.394 320 I CB 1.050 39.160 38.000 0.183 0.000 1.171 320 I HN 0.759 nan 8.210 nan 0.000 0.442 321 T N -0.430 114.370 114.554 0.410 0.000 2.841 321 T HA 0.174 4.525 4.350 0.000 0.000 0.285 321 T C 1.067 175.837 174.700 0.116 0.000 0.991 321 T CA -0.315 61.941 62.100 0.261 0.000 0.966 321 T CB 1.337 70.299 68.868 0.156 0.000 0.962 321 T HN 0.220 nan 8.240 nan 0.000 0.438 322 S N 3.376 118.992 115.700 -0.141 0.000 2.465 322 S HA -0.115 4.355 4.470 0.000 0.000 0.241 322 S C 2.252 176.616 174.600 -0.393 0.000 1.000 322 S CA 1.188 58.994 58.200 -0.658 0.000 0.964 322 S CB -0.506 62.357 63.200 -0.562 0.000 0.763 322 S HN 0.877 nan 8.310 nan 0.000 0.512 323 R N 1.003 121.378 120.500 -0.208 0.000 2.189 323 R HA 0.198 4.538 4.340 0.000 0.000 0.218 323 R C 1.193 177.362 176.300 -0.217 0.000 1.074 323 R CA 1.384 57.380 56.100 -0.172 0.000 0.991 323 R CB -1.257 28.985 30.300 -0.097 0.000 0.883 323 R HN 0.532 nan 8.270 nan 0.000 0.457 324 T N 1.251 115.648 114.554 -0.262 0.000 2.991 324 T HA 0.377 4.728 4.350 0.000 0.000 0.347 324 T C -0.975 173.312 174.700 -0.689 0.000 1.122 324 T CA -0.402 61.416 62.100 -0.469 0.000 1.062 324 T CB 1.148 69.749 68.868 -0.446 0.000 1.043 324 T HN 0.510 nan 8.240 nan 0.000 0.491 325 Q N 1.915 121.296 119.800 -0.699 0.000 2.257 325 Q HA 0.730 5.070 4.340 0.000 0.000 0.262 325 Q C -1.083 174.424 176.000 -0.821 0.000 0.997 325 Q CA -0.786 54.676 55.803 -0.569 0.000 0.873 325 Q CB 1.717 30.314 28.738 -0.235 0.000 1.312 325 Q HN 0.521 nan 8.270 nan 0.000 0.450 326 F N -0.789 119.221 119.950 0.099 0.000 2.577 326 F HA 0.246 4.773 4.527 0.000 0.000 0.318 326 F C 1.007 176.922 175.800 0.192 0.000 1.065 326 F CA -0.865 57.194 58.000 0.099 0.000 0.929 326 F CB 1.784 40.835 39.000 0.086 0.000 1.237 326 F HN 0.598 nan 8.300 nan 0.000 0.468 327 S N -0.881 115.019 115.700 0.335 0.000 2.527 327 S HA 0.211 4.681 4.470 0.000 0.000 0.222 327 S C 0.251 175.081 174.600 0.384 0.000 0.985 327 S CA 0.488 58.853 58.200 0.274 0.000 0.921 327 S CB -0.548 62.753 63.200 0.168 0.000 0.772 327 S HN 0.687 nan 8.310 nan 0.000 0.529 328 S N -0.713 115.222 115.700 0.391 0.000 2.587 328 S HA 0.535 5.005 4.470 0.000 0.000 0.269 328 S C 0.187 174.687 174.600 -0.166 0.000 1.154 328 S CA -0.970 57.333 58.200 0.170 0.000 0.824 328 S CB 0.377 63.631 63.200 0.090 0.000 1.118 328 S HN 0.084 nan 8.310 nan 0.000 0.462 329 L N 1.260 122.149 121.223 -0.557 0.000 2.141 329 L HA -0.122 4.218 4.340 0.000 0.000 0.209 329 L C 2.816 179.513 176.870 -0.288 0.000 1.094 329 L CA 1.169 55.705 54.840 -0.507 0.000 0.763 329 L CB -0.578 41.188 42.059 -0.487 0.000 0.908 329 L HN 0.743 nan 8.230 nan 0.000 0.437 330 Q N -0.203 119.578 119.800 -0.031 0.000 2.084 330 Q HA -0.239 4.102 4.340 0.000 0.000 0.202 330 Q C 2.276 178.194 176.000 -0.137 0.000 0.978 330 Q CA 1.926 57.762 55.803 0.055 0.000 0.844 330 Q CB -0.799 28.079 28.738 0.234 0.000 0.898 330 Q HN 0.655 nan 8.270 nan 0.000 0.426 331 Q N 1.751 121.484 119.800 -0.111 0.000 2.167 331 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 331 Q C 2.053 177.773 176.000 -0.466 0.000 0.970 331 Q CA 1.365 57.097 55.803 -0.118 0.000 0.855 331 Q CB -0.909 27.879 28.738 0.083 0.000 0.911 331 Q HN 0.528 nan 8.270 nan 0.000 0.438 332 L N -0.267 120.502 121.223 -0.756 0.000 2.056 332 L HA -0.101 4.239 4.340 0.000 0.000 0.207 332 L C 2.484 178.952 176.870 -0.670 0.000 1.078 332 L CA 1.203 55.241 54.840 -1.337 0.000 0.749 332 L CB -0.117 41.478 42.059 -0.774 0.000 0.901 332 L HN 0.313 nan 8.230 nan 0.000 0.433 333 V N 0.405 119.979 119.914 -0.567 0.000 2.343 333 V HA -0.295 3.826 4.120 0.000 0.000 0.247 333 V C 2.830 178.669 176.094 -0.425 0.000 1.051 333 V CA 1.733 63.684 62.300 -0.582 0.000 1.036 333 V CB -1.063 30.182 31.823 -0.962 0.000 0.654 333 V HN 0.611 nan 8.190 nan 0.000 0.451 334 A N -1.204 121.419 122.820 -0.329 0.000 1.933 334 A HA -0.256 4.064 4.320 0.000 0.000 0.218 334 A C 2.138 179.575 177.584 -0.246 0.000 1.175 334 A CA 1.991 53.897 52.037 -0.219 0.000 0.628 334 A CB -0.709 18.215 19.000 -0.126 0.000 0.814 334 A HN 0.651 nan 8.150 nan 0.000 0.444 335 Y N -1.026 119.023 120.300 -0.418 0.000 2.133 335 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 335 Y C 2.011 177.625 175.900 -0.478 0.000 1.134 335 Y CA 2.038 59.884 58.100 -0.423 0.000 1.133 335 Y CB -0.358 37.819 38.460 -0.472 0.000 0.987 335 Y HN 0.353 nan 8.280 nan 0.000 0.502 336 Y N -0.519 119.718 120.300 -0.105 0.000 2.571 336 Y HA -0.076 4.474 4.550 0.001 0.000 0.294 336 Y C 2.537 178.255 175.900 -0.305 0.000 1.141 336 Y CA 1.095 59.095 58.100 -0.166 0.000 1.308 336 Y CB -0.416 37.927 38.460 -0.194 0.000 1.002 336 Y HN 0.100 nan 8.280 nan 0.000 0.551 337 S N -0.652 114.892 115.700 -0.259 0.000 2.425 337 S HA -0.067 4.403 4.470 0.000 0.000 0.225 337 S C 1.833 176.277 174.600 -0.261 0.000 1.024 337 S CA 0.678 58.732 58.200 -0.242 0.000 0.951 337 S CB 0.043 63.114 63.200 -0.214 0.000 0.796 337 S HN 0.420 nan 8.310 nan 0.000 0.498 338 K N 0.663 120.796 120.400 -0.444 0.000 2.167 338 K HA 0.045 4.365 4.320 0.000 0.000 0.203 338 K C 0.298 176.579 176.600 -0.533 0.000 1.052 338 K CA 0.737 56.689 56.287 -0.559 0.000 0.956 338 K CB 0.091 32.087 32.500 -0.840 0.000 0.735 338 K HN 0.640 nan 8.250 nan 0.000 0.451 339 H N -4.041 114.862 119.070 -0.279 0.000 3.123 339 H HA 0.366 4.922 4.556 0.000 0.000 0.346 339 H C -0.039 175.211 175.328 -0.131 0.000 1.138 339 H CA -0.460 55.454 56.048 -0.223 0.000 1.273 339 H CB 1.607 31.206 29.762 -0.272 0.000 1.926 339 H HN -0.087 nan 8.280 nan 0.000 0.524 340 A N 1.996 124.872 122.820 0.092 0.000 1.898 340 A HA -0.189 4.132 4.320 0.000 0.000 0.216 340 A C 1.014 178.738 177.584 0.234 0.000 1.181 340 A CA 1.558 53.670 52.037 0.126 0.000 0.620 340 A CB -0.741 18.259 19.000 -0.001 0.000 0.819 340 A HN 0.967 nan 8.150 nan 0.000 0.442 341 D N -2.774 117.698 120.400 0.119 0.000 2.692 341 D HA -0.088 4.552 4.640 0.000 0.000 0.233 341 D C 0.865 177.260 176.300 0.158 0.000 1.172 341 D CA 2.016 56.075 54.000 0.098 0.000 0.636 341 D CB -1.383 39.452 40.800 0.059 0.000 1.028 341 D HN 1.316 nan 8.370 nan 0.000 0.419 342 G N -1.841 107.012 108.800 0.090 0.000 2.316 342 G HA2 -0.229 3.731 3.960 0.000 0.000 0.203 342 G HA3 -0.229 3.731 3.960 0.000 0.000 0.203 342 G C 0.149 175.060 174.900 0.018 0.000 0.999 342 G CA -0.085 45.056 45.100 0.069 0.000 0.649 342 G HN 0.497 nan 8.290 nan 0.000 0.489 343 L N 2.206 123.400 121.223 -0.049 0.000 2.452 343 L HA 0.455 4.796 4.340 0.000 0.000 0.267 343 L C 2.539 179.409 176.870 0.002 0.000 1.188 343 L CA 0.301 55.018 54.840 -0.205 0.000 0.821 343 L CB 1.015 42.851 42.059 -0.372 0.000 1.102 343 L HN 0.726 nan 8.230 nan 0.000 0.470 344 C N 1.382 120.758 119.300 0.127 0.000 2.411 344 C HA -0.032 4.428 4.460 0.000 0.000 0.279 344 C C 0.983 176.077 174.990 0.174 0.000 1.288 344 C CA 0.352 59.471 59.018 0.168 0.000 1.764 344 C CB -1.168 26.701 27.740 0.215 0.000 1.974 344 C HN 0.794 nan 8.230 nan 0.000 0.498 345 H N -0.055 119.036 119.070 0.035 0.000 3.064 345 H HA 0.384 4.941 4.556 0.001 0.000 0.352 345 H C -0.969 174.352 175.328 -0.012 0.000 1.260 345 H CA -0.543 55.520 56.048 0.025 0.000 1.160 345 H CB 1.400 31.190 29.762 0.046 0.000 1.879 345 H HN 0.345 nan 8.280 nan 0.000 0.544 346 R N 2.809 123.176 120.500 -0.222 0.000 2.643 346 R HA 0.198 4.538 4.340 0.000 0.000 0.270 346 R C -0.263 176.109 176.300 0.121 0.000 1.061 346 R CA -0.454 55.602 56.100 -0.074 0.000 1.107 346 R CB 0.378 30.564 30.300 -0.190 0.000 0.999 346 R HN 0.451 nan 8.270 nan 0.000 0.460 347 L N 5.038 126.217 121.223 -0.074 0.000 2.407 347 L HA 0.080 4.421 4.340 0.000 0.000 0.282 347 L C 1.493 178.372 176.870 0.014 0.000 1.110 347 L CA -0.100 54.615 54.840 -0.208 0.000 0.863 347 L CB 0.985 42.511 42.059 -0.888 0.000 1.207 347 L HN 0.925 nan 8.230 nan 0.000 0.454 348 T N -0.871 113.807 114.554 0.206 0.000 3.042 348 T HA 0.057 4.407 4.350 0.000 0.000 0.245 348 T C 0.642 175.486 174.700 0.241 0.000 1.029 348 T CA -0.096 62.125 62.100 0.201 0.000 1.120 348 T CB 0.162 69.145 68.868 0.192 0.000 0.917 348 T HN 0.433 nan 8.240 nan 0.000 0.467 349 N N 0.155 119.046 118.700 0.318 0.000 2.287 349 N HA 0.451 5.191 4.740 0.000 0.000 0.289 349 N C -1.565 173.953 175.510 0.014 0.000 1.066 349 N CA -0.634 52.529 53.050 0.188 0.000 0.841 349 N CB 2.368 40.907 38.487 0.088 0.000 1.599 349 N HN 0.020 nan 8.380 nan 0.000 0.476 350 V N 2.458 122.297 119.914 -0.125 0.000 2.555 350 V HA 0.113 4.233 4.120 0.000 0.000 0.286 350 V C 0.700 176.680 176.094 -0.190 0.000 1.044 350 V CA -0.759 61.299 62.300 -0.404 0.000 1.026 350 V CB 0.717 32.493 31.823 -0.079 0.000 0.981 350 V HN 0.856 nan 8.190 nan 0.000 0.480 351 C N 8.882 128.050 119.300 -0.221 0.000 2.590 351 C HA 0.223 4.683 4.460 0.000 0.000 0.411 351 C C -1.511 173.540 174.990 0.102 0.000 1.420 351 C CA -0.971 57.992 59.018 -0.093 0.000 1.643 351 C CB -0.348 27.223 27.740 -0.281 0.000 2.528 351 C HN 0.766 nan 8.230 nan 0.000 0.606 352 P HA 0.337 nan 4.420 nan 0.000 0.273 352 P C 0.232 177.618 177.300 0.144 0.000 1.250 352 P CA 0.875 64.027 63.100 0.087 0.000 0.793 352 P CB 0.339 32.061 31.700 0.037 0.000 1.011 353 T N 0.000 114.612 114.554 0.096 0.000 3.816 353 T HA 0.000 4.350 4.350 0.000 0.000 0.228 353 T CA 0.000 62.151 62.100 0.085 0.000 1.349 353 T CB 0.000 68.907 68.868 0.065 0.000 0.612 353 T HN 0.000 nan 8.240 nan 0.000 0.658