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 2v90_1_E DATA FIRST_RESID 245 DATA SEQUENCE MKPRCLHLEK GPQGFGFLLR EEKGLDGRPG QFLWEVDPGL PAKKAGMQAG DATA SEQUENCE DRLVAVAGES VEGLGHEETV SRIQGQGSCV SLTVVDPEAD RETSV 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 245 M HA 0.000 nan 4.480 nan 0.000 0.227 245 M C 0.000 176.295 176.300 -0.008 0.000 1.140 245 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 245 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 246 K N 2.885 123.279 120.400 -0.010 0.000 2.368 246 K HA 0.633 4.939 4.320 -0.024 0.000 0.282 246 K C -2.486 174.103 176.600 -0.018 0.000 1.035 246 K CA -1.021 55.259 56.287 -0.012 0.000 0.973 246 K CB 0.446 32.940 32.500 -0.010 0.000 0.957 246 K HN 0.851 nan 8.250 nan 0.000 0.474 247 P HA 0.089 nan 4.420 nan 0.000 0.265 247 P C -0.560 176.720 177.300 -0.034 0.000 1.187 247 P CA 0.110 63.190 63.100 -0.034 0.000 0.766 247 P CB 0.401 32.079 31.700 -0.036 0.000 0.820 248 R N 1.364 121.836 120.500 -0.047 0.000 2.480 248 R HA 0.508 4.833 4.340 -0.024 0.000 0.306 248 R C -0.990 175.266 176.300 -0.074 0.000 0.958 248 R CA -0.603 55.470 56.100 -0.046 0.000 0.861 248 R CB 1.427 31.702 30.300 -0.042 0.000 1.171 248 R HN 0.465 nan 8.270 nan 0.000 0.445 249 C N 6.056 125.313 119.300 -0.071 0.000 2.255 249 C HA 0.576 5.021 4.460 -0.024 0.000 0.326 249 C C -0.477 174.414 174.990 -0.165 0.000 1.258 249 C CA -0.463 58.472 59.018 -0.139 0.000 1.676 249 C CB -0.840 26.831 27.740 -0.115 0.000 2.314 249 C HN 0.725 nan 8.230 nan 0.000 0.509 250 L N 6.876 127.949 121.223 -0.251 0.000 2.342 250 L HA 0.579 4.904 4.340 -0.024 0.000 0.271 250 L C -0.204 176.453 176.870 -0.354 0.000 1.008 250 L CA -0.528 54.209 54.840 -0.172 0.000 0.818 250 L CB 1.562 43.562 42.059 -0.098 0.000 1.296 250 L HN 0.602 nan 8.230 nan 0.000 0.427 251 H N 4.138 123.198 119.070 -0.017 0.000 2.511 251 H HA 0.512 5.055 4.556 -0.022 0.000 0.328 251 H C -0.896 174.446 175.328 0.024 0.000 1.044 251 H CA -0.542 55.502 56.048 -0.007 0.000 1.212 251 H CB 1.844 31.609 29.762 0.004 0.000 1.428 251 H HN 0.314 nan 8.280 nan 0.000 0.483 252 L N 2.558 123.841 121.223 0.100 0.000 2.334 252 L HA 0.419 4.745 4.340 -0.024 0.000 0.273 252 L C 0.121 177.161 176.870 0.284 0.000 1.013 252 L CA -0.796 54.151 54.840 0.179 0.000 0.816 252 L CB 1.955 44.118 42.059 0.173 0.000 1.278 252 L HN 0.517 nan 8.230 nan 0.000 0.431 253 E N 2.428 122.801 120.200 0.288 0.000 2.191 253 E HA 0.280 4.615 4.350 -0.024 0.000 0.263 253 E C -1.220 175.492 176.600 0.188 0.000 0.881 253 E CA -0.874 55.669 56.400 0.239 0.000 0.757 253 E CB 2.299 32.078 29.700 0.132 0.000 1.147 253 E HN 0.430 nan 8.360 nan 0.000 0.414 254 K N 1.300 121.732 120.400 0.053 0.000 2.118 254 K HA 0.593 4.899 4.320 -0.024 0.000 0.264 254 K C 0.032 176.536 176.600 -0.160 0.000 1.000 254 K CA -0.571 55.550 56.287 -0.276 0.000 0.929 254 K CB 1.404 33.289 32.500 -1.025 0.000 1.021 254 K HN 0.493 nan 8.250 nan 0.000 0.463 255 G N 1.035 109.746 108.800 -0.149 0.000 2.828 255 G HA2 0.332 4.278 3.960 -0.024 0.000 0.244 255 G HA3 0.332 4.278 3.960 -0.024 0.000 0.244 255 G C -1.656 173.169 174.900 -0.124 0.000 1.365 255 G CA -1.141 43.900 45.100 -0.099 0.000 1.041 255 G HN 0.558 nan 8.290 nan 0.000 0.560 256 P HA 0.085 nan 4.420 nan 0.000 0.223 256 P C 1.231 178.480 177.300 -0.086 0.000 1.151 256 P CA 1.755 64.809 63.100 -0.078 0.000 0.787 256 P CB 0.131 31.802 31.700 -0.050 0.000 0.788 257 Q N 0.033 119.782 119.800 -0.084 0.000 2.247 257 Q HA 0.520 4.846 4.340 -0.024 0.000 0.204 257 Q C 1.047 176.979 176.000 -0.112 0.000 0.872 257 Q CA 0.554 56.312 55.803 -0.076 0.000 0.951 257 Q CB -0.513 28.201 28.738 -0.040 0.000 1.099 257 Q HN 0.405 nan 8.270 nan 0.000 0.501 258 G N -0.815 107.868 108.800 -0.195 0.000 2.568 258 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.222 258 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.222 258 G C 0.319 175.016 174.900 -0.339 0.000 1.321 258 G CA -0.002 44.891 45.100 -0.345 0.000 0.893 258 G HN 0.538 nan 8.290 nan 0.000 0.569 259 F N 1.635 121.548 119.950 -0.061 0.000 2.367 259 F HA 0.362 4.882 4.527 -0.011 0.000 0.298 259 F C 2.399 178.253 175.800 0.090 0.000 1.094 259 F CA 1.871 59.888 58.000 0.029 0.000 1.409 259 F CB -0.107 38.942 39.000 0.082 0.000 1.064 259 F HN 1.933 nan 8.300 nan 0.000 0.528 260 G N 0.593 109.478 108.800 0.142 0.000 2.270 260 G HA2 -0.192 3.754 3.960 -0.024 0.000 0.224 260 G HA3 -0.192 3.754 3.960 -0.024 0.000 0.224 260 G C -0.292 174.776 174.900 0.280 0.000 1.079 260 G CA -0.104 45.091 45.100 0.159 0.000 0.807 260 G HN 0.454 nan 8.290 nan 0.000 0.492 261 F N -2.210 117.822 119.950 0.136 0.000 2.631 261 F HA 0.815 5.330 4.527 -0.020 0.000 0.308 261 F C -0.985 174.896 175.800 0.136 0.000 1.097 261 F CA -2.315 55.761 58.000 0.127 0.000 0.952 261 F CB 1.331 40.402 39.000 0.117 0.000 1.307 261 F HN 0.182 nan 8.300 nan 0.000 0.450 262 L N 3.591 125.040 121.223 0.376 0.000 2.265 262 L HA 0.637 4.963 4.340 -0.024 0.000 0.289 262 L C -1.358 175.783 176.870 0.451 0.000 1.033 262 L CA -0.696 54.323 54.840 0.297 0.000 0.814 262 L CB 1.096 43.313 42.059 0.264 0.000 1.203 262 L HN 0.769 nan 8.230 nan 0.000 0.423 263 L N 6.194 127.659 121.223 0.403 0.000 2.282 263 L HA 0.595 4.921 4.340 -0.024 0.000 0.288 263 L C -0.504 176.570 176.870 0.340 0.000 1.033 263 L CA 0.067 55.178 54.840 0.450 0.000 0.807 263 L CB 0.871 43.206 42.059 0.460 0.000 1.209 263 L HN 0.756 nan 8.230 nan 0.000 0.423 264 R N 3.949 124.608 120.500 0.266 0.000 2.628 264 R HA 0.357 4.683 4.340 -0.024 0.000 0.288 264 R C -0.931 175.407 176.300 0.064 0.000 0.980 264 R CA -0.649 55.424 56.100 -0.044 0.000 0.891 264 R CB 1.487 31.541 30.300 -0.410 0.000 1.188 264 R HN 0.782 nan 8.270 nan 0.000 0.450 265 E N 2.706 122.828 120.200 -0.129 0.000 2.338 265 E HA 0.057 4.392 4.350 -0.024 0.000 0.272 265 E C -0.985 175.681 176.600 0.110 0.000 1.029 265 E CA -0.095 56.334 56.400 0.049 0.000 0.872 265 E CB 0.902 30.585 29.700 -0.028 0.000 1.015 265 E HN 0.383 nan 8.360 nan 0.000 0.417 266 E N 3.483 123.876 120.200 0.322 0.000 2.256 266 E HA 0.233 4.569 4.350 -0.024 0.000 0.268 266 E C -1.160 175.587 176.600 0.246 0.000 0.877 266 E CA -0.755 55.800 56.400 0.257 0.000 0.757 266 E CB 1.833 31.697 29.700 0.273 0.000 1.183 266 E HN 0.418 nan 8.360 nan 0.000 0.418 267 K N 0.815 121.295 120.400 0.133 0.000 2.298 267 K HA 0.380 4.685 4.320 -0.024 0.000 0.280 267 K C 0.690 177.355 176.600 0.109 0.000 1.032 267 K CA -0.224 56.130 56.287 0.111 0.000 0.958 267 K CB 0.964 33.503 32.500 0.065 0.000 0.978 267 K HN 0.540 nan 8.250 nan 0.000 0.472 268 G N 1.533 110.400 108.800 0.113 0.000 2.588 268 G HA2 0.078 4.024 3.960 -0.024 0.000 0.278 268 G HA3 0.078 4.024 3.960 -0.024 0.000 0.278 268 G C 0.878 175.812 174.900 0.056 0.000 1.307 268 G CA -0.594 44.560 45.100 0.089 0.000 1.016 268 G HN 0.593 nan 8.290 nan 0.000 0.503 269 L N -0.125 121.124 121.223 0.043 0.000 2.201 269 L HA -0.039 4.287 4.340 -0.024 0.000 0.212 269 L C 2.356 179.243 176.870 0.028 0.000 1.105 269 L CA 1.424 56.282 54.840 0.030 0.000 0.775 269 L CB -0.218 41.855 42.059 0.023 0.000 0.913 269 L HN 0.701 nan 8.230 nan 0.000 0.440 270 D N -1.048 119.372 120.400 0.032 0.000 2.355 270 D HA -0.002 4.623 4.640 -0.024 0.000 0.218 270 D C 1.502 177.818 176.300 0.027 0.000 1.004 270 D CA 0.935 54.951 54.000 0.027 0.000 0.880 270 D CB 0.263 41.078 40.800 0.026 0.000 0.911 270 D HN 0.266 nan 8.370 nan 0.000 0.528 271 G N 0.036 108.856 108.800 0.033 0.000 2.232 271 G HA2 -0.274 3.672 3.960 -0.024 0.000 0.226 271 G HA3 -0.274 3.672 3.960 -0.024 0.000 0.226 271 G C 0.299 175.221 174.900 0.038 0.000 0.996 271 G CA -0.212 44.907 45.100 0.032 0.000 0.626 271 G HN 0.417 nan 8.290 nan 0.000 0.509 272 R N 1.984 122.509 120.500 0.042 0.000 2.389 272 R HA 0.409 4.734 4.340 -0.024 0.000 0.295 272 R C -2.244 174.092 176.300 0.061 0.000 1.075 272 R CA -1.115 55.010 56.100 0.042 0.000 1.005 272 R CB 0.769 31.090 30.300 0.035 0.000 0.987 272 R HN 0.208 nan 8.270 nan 0.000 0.452 273 P HA 0.116 nan 4.420 nan 0.000 0.280 273 P C -0.530 176.805 177.300 0.057 0.000 1.244 273 P CA -0.302 62.842 63.100 0.074 0.000 0.784 273 P CB 1.395 33.129 31.700 0.058 0.000 0.913 274 G N 2.521 111.383 108.800 0.104 0.000 2.420 274 G HA2 0.461 4.407 3.960 -0.024 0.000 0.331 274 G HA3 0.461 4.407 3.960 -0.024 0.000 0.331 274 G C -0.959 173.797 174.900 -0.239 0.000 1.168 274 G CA -0.432 44.587 45.100 -0.134 0.000 0.936 274 G HN 0.351 nan 8.290 nan 0.000 0.479 275 Q N 0.955 120.492 119.800 -0.438 0.000 2.325 275 Q HA 0.449 4.775 4.340 -0.024 0.000 0.262 275 Q C -1.267 174.465 176.000 -0.447 0.000 0.968 275 Q CA -0.311 55.375 55.803 -0.196 0.000 0.877 275 Q CB 2.045 30.763 28.738 -0.033 0.000 1.253 275 Q HN 0.434 nan 8.270 nan 0.000 0.448 276 F N 1.089 121.164 119.950 0.209 0.000 2.492 276 F HA 0.390 4.908 4.527 -0.015 0.000 0.327 276 F C 0.534 176.480 175.800 0.245 0.000 1.079 276 F CA -0.983 57.143 58.000 0.209 0.000 0.967 276 F CB 1.284 40.456 39.000 0.286 0.000 1.169 276 F HN 0.253 nan 8.300 nan 0.000 0.472 277 L N 3.384 124.770 121.223 0.272 0.000 2.536 277 L HA -0.077 4.248 4.340 -0.024 0.000 0.282 277 L C 0.946 177.994 176.870 0.296 0.000 1.147 277 L CA 0.172 55.148 54.840 0.227 0.000 0.936 277 L CB 0.244 42.304 42.059 0.002 0.000 1.279 277 L HN 0.834 nan 8.230 nan 0.000 0.461 278 W N 3.487 124.894 121.300 0.180 0.000 2.418 278 W HA 0.015 4.658 4.660 -0.028 0.000 0.292 278 W C 0.381 176.961 176.519 0.101 0.000 1.213 278 W CA 0.687 58.110 57.345 0.130 0.000 1.283 278 W CB 0.675 30.207 29.460 0.120 0.000 1.119 278 W HN 0.533 nan 8.180 nan 0.000 0.542 279 E N -0.766 119.619 120.200 0.309 0.000 2.366 279 E HA 0.272 4.608 4.350 -0.024 0.000 0.278 279 E C -1.532 175.198 176.600 0.217 0.000 0.923 279 E CA -0.578 55.939 56.400 0.196 0.000 0.761 279 E CB 2.943 32.766 29.700 0.205 0.000 1.231 279 E HN -0.418 nan 8.360 nan 0.000 0.443 280 V N 2.218 122.225 119.914 0.156 0.000 2.444 280 V HA 0.219 4.325 4.120 -0.024 0.000 0.294 280 V C -0.729 175.444 176.094 0.132 0.000 1.022 280 V CA -0.997 61.407 62.300 0.173 0.000 0.850 280 V CB 1.705 33.598 31.823 0.116 0.000 0.992 280 V HN 0.639 nan 8.190 nan 0.000 0.426 281 D N 6.197 126.682 120.400 0.142 0.000 2.351 281 D HA 0.255 4.881 4.640 -0.024 0.000 0.251 281 D C -2.395 173.955 176.300 0.083 0.000 1.137 281 D CA -1.080 52.980 54.000 0.100 0.000 0.879 281 D CB 1.462 42.316 40.800 0.091 0.000 1.181 281 D HN 0.278 nan 8.370 nan 0.000 0.448 282 P HA 0.072 nan 4.420 nan 0.000 0.266 282 P C 0.991 178.320 177.300 0.049 0.000 1.195 282 P CA 0.248 63.378 63.100 0.050 0.000 0.768 282 P CB 0.550 32.273 31.700 0.038 0.000 0.838 283 G N 1.155 109.983 108.800 0.047 0.000 2.168 283 G HA2 -0.251 3.695 3.960 -0.024 0.000 0.263 283 G HA3 -0.251 3.695 3.960 -0.024 0.000 0.263 283 G C -0.073 174.856 174.900 0.049 0.000 0.977 283 G CA -0.034 45.091 45.100 0.042 0.000 0.659 283 G HN 0.450 nan 8.290 nan 0.000 0.533 284 L N -0.695 120.567 121.223 0.066 0.000 2.331 284 L HA 0.422 4.748 4.340 -0.024 0.000 0.268 284 L C -0.826 176.110 176.870 0.110 0.000 1.015 284 L CA -2.412 52.475 54.840 0.078 0.000 0.807 284 L CB 1.535 43.642 42.059 0.082 0.000 1.293 284 L HN -0.179 nan 8.230 nan 0.000 0.451 285 P HA -0.245 nan 4.420 nan 0.000 0.215 285 P C 1.232 178.636 177.300 0.173 0.000 1.163 285 P CA 1.887 65.088 63.100 0.169 0.000 0.894 285 P CB 0.147 31.995 31.700 0.246 0.000 0.791 286 A N -0.529 122.431 122.820 0.233 0.000 1.892 286 A HA -0.285 4.020 4.320 -0.024 0.000 0.218 286 A C 2.292 179.935 177.584 0.099 0.000 1.188 286 A CA 2.577 54.721 52.037 0.178 0.000 0.631 286 A CB -1.324 17.850 19.000 0.289 0.000 0.822 286 A HN 0.079 nan 8.150 nan 0.000 0.447 287 K N 0.219 120.685 120.400 0.110 0.000 2.057 287 K HA -0.107 4.198 4.320 -0.024 0.000 0.207 287 K C 1.871 178.504 176.600 0.056 0.000 1.049 287 K CA 1.998 58.328 56.287 0.072 0.000 0.931 287 K CB -0.276 32.269 32.500 0.074 0.000 0.714 287 K HN 0.495 nan 8.250 nan 0.000 0.440 288 K N -0.472 119.967 120.400 0.066 0.000 2.280 288 K HA -0.034 4.271 4.320 -0.024 0.000 0.202 288 K C 1.596 178.225 176.600 0.048 0.000 1.047 288 K CA 1.050 57.369 56.287 0.054 0.000 0.942 288 K CB -0.051 32.484 32.500 0.059 0.000 0.739 288 K HN 0.216 nan 8.250 nan 0.000 0.457 289 A N 0.342 123.193 122.820 0.051 0.000 2.251 289 A HA 0.216 4.522 4.320 -0.024 0.000 0.209 289 A C 1.351 178.944 177.584 0.016 0.000 1.187 289 A CA 0.706 52.765 52.037 0.037 0.000 0.823 289 A CB -0.287 18.735 19.000 0.037 0.000 0.846 289 A HN 0.394 nan 8.150 nan 0.000 0.486 290 G N -1.303 107.507 108.800 0.016 0.000 2.159 290 G HA2 -0.275 3.671 3.960 -0.024 0.000 0.256 290 G HA3 -0.275 3.671 3.960 -0.024 0.000 0.256 290 G C 0.258 175.151 174.900 -0.012 0.000 0.977 290 G CA 0.349 45.451 45.100 0.003 0.000 0.652 290 G HN 0.426 nan 8.290 nan 0.000 0.531 291 M N 0.585 120.173 119.600 -0.021 0.000 2.249 291 M HA 0.325 4.791 4.480 -0.024 0.000 0.340 291 M C 0.708 176.992 176.300 -0.027 0.000 1.166 291 M CA 0.916 56.186 55.300 -0.051 0.000 1.115 291 M CB 0.419 32.959 32.600 -0.099 0.000 1.606 291 M HN 0.352 nan 8.290 nan 0.000 0.448 292 Q N 1.265 121.044 119.800 -0.035 0.000 2.377 292 Q HA 0.666 4.992 4.340 -0.024 0.000 0.271 292 Q C -0.743 175.247 176.000 -0.017 0.000 1.077 292 Q CA -1.022 54.769 55.803 -0.019 0.000 0.820 292 Q CB 1.962 30.686 28.738 -0.024 0.000 1.347 292 Q HN 0.806 nan 8.270 nan 0.000 0.444 293 A N 0.735 123.548 122.820 -0.011 0.000 2.540 293 A HA 0.401 4.706 4.320 -0.024 0.000 0.239 293 A C 1.225 178.771 177.584 -0.063 0.000 1.061 293 A CA 1.137 53.156 52.037 -0.029 0.000 0.758 293 A CB -0.741 18.226 19.000 -0.055 0.000 0.991 293 A HN 1.112 nan 8.150 nan 0.000 0.502 294 G N 1.931 110.693 108.800 -0.064 0.000 2.217 294 G HA2 -0.198 3.747 3.960 -0.024 0.000 0.246 294 G HA3 -0.198 3.747 3.960 -0.024 0.000 0.246 294 G C 0.012 174.950 174.900 0.063 0.000 0.990 294 G CA 0.281 45.348 45.100 -0.055 0.000 0.627 294 G HN 0.860 nan 8.290 nan 0.000 0.522 295 D N 0.560 120.987 120.400 0.045 0.000 2.472 295 D HA 0.351 4.977 4.640 -0.024 0.000 0.237 295 D C 0.873 177.237 176.300 0.105 0.000 1.141 295 D CA 0.250 54.271 54.000 0.036 0.000 0.875 295 D CB 0.548 41.319 40.800 -0.048 0.000 1.192 295 D HN 0.500 nan 8.370 nan 0.000 0.450 296 R N 2.081 122.616 120.500 0.057 0.000 2.312 296 R HA 0.338 4.664 4.340 -0.024 0.000 0.311 296 R C -0.769 175.432 176.300 -0.166 0.000 1.004 296 R CA -0.877 55.155 56.100 -0.115 0.000 0.902 296 R CB 0.607 30.837 30.300 -0.116 0.000 1.073 296 R HN 0.258 nan 8.270 nan 0.000 0.457 297 L N 6.576 127.662 121.223 -0.229 0.000 2.315 297 L HA 0.123 4.449 4.340 -0.024 0.000 0.283 297 L C 0.511 177.279 176.870 -0.171 0.000 1.089 297 L CA 0.326 55.050 54.840 -0.193 0.000 0.833 297 L CB 1.581 43.538 42.059 -0.171 0.000 1.170 297 L HN 0.686 nan 8.230 nan 0.000 0.442 298 V N 2.291 122.123 119.914 -0.137 0.000 3.635 298 V HA 0.756 4.862 4.120 -0.024 0.000 0.266 298 V C 0.501 176.540 176.094 -0.091 0.000 1.316 298 V CA 0.573 62.808 62.300 -0.108 0.000 1.060 298 V CB -0.107 31.664 31.823 -0.087 0.000 0.820 298 V HN 0.852 nan 8.190 nan 0.000 0.447 299 A N -0.297 122.463 122.820 -0.100 0.000 2.574 299 A HA 0.816 5.122 4.320 -0.024 0.000 0.297 299 A C -1.316 176.208 177.584 -0.100 0.000 1.062 299 A CA -0.392 51.593 52.037 -0.087 0.000 0.686 299 A CB 2.231 21.184 19.000 -0.079 0.000 1.285 299 A HN 0.527 nan 8.150 nan 0.000 0.403 300 V N 1.267 121.132 119.914 -0.081 0.000 2.525 300 V HA 0.627 4.733 4.120 -0.024 0.000 0.299 300 V C 0.804 176.861 176.094 -0.063 0.000 1.034 300 V CA 0.507 62.757 62.300 -0.083 0.000 0.863 300 V CB 0.964 32.748 31.823 -0.065 0.000 0.999 300 V HN 2.608 nan 8.190 nan 0.000 0.423 301 A N 3.890 126.670 122.820 -0.067 0.000 2.872 301 A HA 0.048 4.354 4.320 -0.024 0.000 0.273 301 A C 1.765 179.332 177.584 -0.028 0.000 1.442 301 A CA 1.415 53.430 52.037 -0.036 0.000 0.801 301 A CB -1.591 17.397 19.000 -0.019 0.000 1.031 301 A HN 2.696 nan 8.150 nan 0.000 0.582 302 G N -2.185 106.588 108.800 -0.044 0.000 2.205 302 G HA2 -0.243 3.702 3.960 -0.024 0.000 0.261 302 G HA3 -0.243 3.702 3.960 -0.024 0.000 0.261 302 G C -0.120 174.762 174.900 -0.030 0.000 0.980 302 G CA 0.945 46.026 45.100 -0.032 0.000 0.632 302 G HN 1.233 nan 8.290 nan 0.000 0.533 303 E N 0.780 120.960 120.200 -0.033 0.000 2.175 303 E HA 0.518 4.853 4.350 -0.024 0.000 0.278 303 E C 0.157 176.734 176.600 -0.037 0.000 0.969 303 E CA -0.183 56.200 56.400 -0.029 0.000 0.796 303 E CB 1.410 31.096 29.700 -0.023 0.000 1.104 303 E HN 0.157 nan 8.360 nan 0.000 0.395 304 S N 1.586 117.266 115.700 -0.034 0.000 2.549 304 S HA 0.016 4.472 4.470 -0.024 0.000 0.286 304 S C 0.593 175.168 174.600 -0.041 0.000 1.314 304 S CA -0.442 57.735 58.200 -0.039 0.000 1.062 304 S CB 0.348 63.529 63.200 -0.032 0.000 0.865 304 S HN 0.447 nan 8.310 nan 0.000 0.498 305 V N 2.041 121.923 119.914 -0.052 0.000 3.085 305 V HA 0.471 4.576 4.120 -0.024 0.000 0.345 305 V C 0.235 176.294 176.094 -0.059 0.000 1.397 305 V CA -0.608 61.661 62.300 -0.051 0.000 1.165 305 V CB -0.150 31.639 31.823 -0.057 0.000 1.153 305 V HN 0.707 nan 8.190 nan 0.000 0.495 306 E N 2.045 122.211 120.200 -0.056 0.000 2.415 306 E HA 0.311 4.646 4.350 -0.024 0.000 0.263 306 E C 1.398 177.976 176.600 -0.036 0.000 0.995 306 E CA 1.168 57.536 56.400 -0.054 0.000 0.915 306 E CB 1.007 30.683 29.700 -0.041 0.000 0.951 306 E HN 0.864 nan 8.360 nan 0.000 0.449 307 G N 2.387 111.167 108.800 -0.033 0.000 2.168 307 G HA2 -0.299 3.647 3.960 -0.024 0.000 0.263 307 G HA3 -0.299 3.647 3.960 -0.024 0.000 0.263 307 G C 0.028 174.923 174.900 -0.007 0.000 0.977 307 G CA 0.488 45.581 45.100 -0.011 0.000 0.659 307 G HN 0.392 nan 8.290 nan 0.000 0.533 308 L N 1.355 122.568 121.223 -0.016 0.000 2.357 308 L HA 0.800 5.125 4.340 -0.024 0.000 0.273 308 L C 1.188 178.063 176.870 0.009 0.000 1.080 308 L CA 0.255 55.091 54.840 -0.008 0.000 0.803 308 L CB 1.062 43.109 42.059 -0.019 0.000 1.174 308 L HN 0.325 nan 8.230 nan 0.000 0.443 309 G N 0.703 109.516 108.800 0.020 0.000 2.651 309 G HA2 0.075 4.020 3.960 -0.024 0.000 0.260 309 G HA3 0.075 4.020 3.960 -0.024 0.000 0.260 309 G C 0.395 175.335 174.900 0.067 0.000 1.216 309 G CA 0.217 45.347 45.100 0.049 0.000 0.913 309 G HN 0.892 nan 8.290 nan 0.000 0.535 310 H N -0.420 118.650 119.070 0.001 0.000 2.299 310 H HA -0.033 4.509 4.556 -0.024 0.000 0.302 310 H C 2.380 177.712 175.328 0.006 0.000 1.078 310 H CA 2.004 58.055 56.048 0.005 0.000 1.323 310 H CB 0.301 30.065 29.762 0.003 0.000 1.381 310 H HN 0.431 nan 8.280 nan 0.000 0.498 311 E N 0.330 120.528 120.200 -0.005 0.000 2.106 311 E HA -0.161 4.175 4.350 -0.024 0.000 0.192 311 E C 2.250 178.808 176.600 -0.069 0.000 0.984 311 E CA 1.177 57.541 56.400 -0.060 0.000 0.806 311 E CB -0.263 29.440 29.700 0.005 0.000 0.750 311 E HN 0.569 nan 8.360 nan 0.000 0.458 312 E N 0.568 120.746 120.200 -0.037 0.000 2.085 312 E HA -0.129 4.206 4.350 -0.024 0.000 0.194 312 E C 1.870 178.439 176.600 -0.052 0.000 0.994 312 E CA 1.868 58.248 56.400 -0.034 0.000 0.801 312 E CB -0.264 29.426 29.700 -0.016 0.000 0.743 312 E HN 0.132 nan 8.360 nan 0.000 0.453 313 T N -0.257 114.254 114.554 -0.073 0.000 2.737 313 T HA -0.094 4.242 4.350 -0.024 0.000 0.265 313 T C 1.898 176.539 174.700 -0.097 0.000 1.038 313 T CA 1.333 63.386 62.100 -0.078 0.000 1.144 313 T CB -0.344 68.481 68.868 -0.071 0.000 0.866 313 T HN 0.023 nan 8.240 nan 0.000 0.434 314 V N 2.494 122.301 119.914 -0.178 0.000 2.343 314 V HA -0.183 3.922 4.120 -0.024 0.000 0.247 314 V C 2.824 178.876 176.094 -0.069 0.000 1.051 314 V CA 2.031 64.242 62.300 -0.149 0.000 1.036 314 V CB -0.980 30.701 31.823 -0.237 0.000 0.654 314 V HN 0.644 nan 8.190 nan 0.000 0.451 315 S N 0.198 115.861 115.700 -0.061 0.000 2.402 315 S HA -0.202 4.254 4.470 -0.024 0.000 0.229 315 S C 2.039 176.629 174.600 -0.016 0.000 1.021 315 S CA 1.147 59.329 58.200 -0.029 0.000 0.974 315 S CB -0.448 62.737 63.200 -0.025 0.000 0.800 315 S HN 0.554 nan 8.310 nan 0.000 0.484 316 R N 0.736 121.222 120.500 -0.023 0.000 2.092 316 R HA 0.153 4.479 4.340 -0.024 0.000 0.231 316 R C 2.270 178.566 176.300 -0.006 0.000 1.119 316 R CA 1.582 57.673 56.100 -0.016 0.000 0.970 316 R CB -0.526 29.759 30.300 -0.025 0.000 0.864 316 R HN 0.457 nan 8.270 nan 0.000 0.440 317 I N 0.733 121.300 120.570 -0.004 0.000 2.202 317 I HA -0.295 3.861 4.170 -0.024 0.000 0.242 317 I C 2.331 178.491 176.117 0.072 0.000 1.091 317 I CA 1.438 62.748 61.300 0.017 0.000 1.368 317 I CB -0.266 37.756 38.000 0.036 0.000 1.058 317 I HN 0.227 nan 8.210 nan 0.000 0.410 318 Q N 0.457 120.291 119.800 0.057 0.000 2.124 318 Q HA -0.135 4.191 4.340 -0.024 0.000 0.202 318 Q C 2.318 178.349 176.000 0.053 0.000 0.977 318 Q CA 1.445 57.286 55.803 0.064 0.000 0.850 318 Q CB -0.424 28.330 28.738 0.026 0.000 0.901 318 Q HN 0.641 nan 8.270 nan 0.000 0.429 319 G N 0.506 109.326 108.800 0.032 0.000 2.501 319 G HA2 -0.235 3.711 3.960 -0.024 0.000 0.220 319 G HA3 -0.235 3.711 3.960 -0.024 0.000 0.220 319 G C 1.333 176.255 174.900 0.036 0.000 1.114 319 G CA 0.439 45.554 45.100 0.026 0.000 0.757 319 G HN 0.185 nan 8.290 nan 0.000 0.559 320 Q N -0.173 119.659 119.800 0.054 0.000 2.408 320 Q HA 0.215 4.540 4.340 -0.024 0.000 0.205 320 Q C 1.835 177.892 176.000 0.096 0.000 0.919 320 Q CA 0.636 56.477 55.803 0.064 0.000 0.932 320 Q CB 0.257 29.028 28.738 0.054 0.000 1.058 320 Q HN 0.472 nan 8.270 nan 0.000 0.517 321 G N 0.836 109.703 108.800 0.110 0.000 2.531 321 G HA2 -0.368 3.578 3.960 -0.024 0.000 0.274 321 G HA3 -0.368 3.578 3.960 -0.024 0.000 0.274 321 G C 0.959 175.951 174.900 0.154 0.000 1.159 321 G CA 0.494 45.654 45.100 0.100 0.000 0.969 321 G HN 0.286 nan 8.290 nan 0.000 0.554 322 S N -0.711 115.051 115.700 0.103 0.000 2.402 322 S HA 0.094 4.550 4.470 -0.024 0.000 0.229 322 S C 0.867 175.591 174.600 0.207 0.000 1.021 322 S CA 1.481 59.734 58.200 0.089 0.000 0.974 322 S CB -0.184 63.044 63.200 0.046 0.000 0.800 322 S HN 0.885 nan 8.310 nan 0.000 0.484 323 C N 1.203 120.632 119.300 0.216 0.000 2.396 323 C HA 0.814 5.260 4.460 -0.024 0.000 0.321 323 C C -0.167 174.924 174.990 0.169 0.000 1.233 323 C CA -0.926 58.222 59.018 0.217 0.000 1.440 323 C CB 1.038 28.860 27.740 0.136 0.000 2.110 323 C HN 0.224 nan 8.230 nan 0.000 0.473 324 V N 3.271 123.246 119.914 0.101 0.000 2.760 324 V HA 0.663 4.768 4.120 -0.024 0.000 0.309 324 V C -0.213 175.820 176.094 -0.103 0.000 1.077 324 V CA 0.036 62.303 62.300 -0.055 0.000 0.910 324 V CB 2.356 34.021 31.823 -0.264 0.000 1.008 324 V HN 0.903 nan 8.190 nan 0.000 0.424 325 S N 6.408 122.047 115.700 -0.101 0.000 2.513 325 S HA 0.765 5.220 4.470 -0.024 0.000 0.276 325 S C -0.844 173.614 174.600 -0.236 0.000 1.254 325 S CA -0.368 57.691 58.200 -0.235 0.000 1.053 325 S CB 0.129 63.225 63.200 -0.173 0.000 0.958 325 S HN 0.584 nan 8.310 nan 0.000 0.491 326 L N 4.022 125.074 121.223 -0.286 0.000 2.436 326 L HA 0.472 4.798 4.340 -0.024 0.000 0.268 326 L C -0.421 176.314 176.870 -0.226 0.000 0.974 326 L CA -0.726 53.972 54.840 -0.236 0.000 0.826 326 L CB 2.575 44.479 42.059 -0.257 0.000 1.291 326 L HN 0.500 nan 8.230 nan 0.000 0.406 327 T N 2.428 116.874 114.554 -0.179 0.000 2.824 327 T HA 0.631 4.967 4.350 -0.024 0.000 0.280 327 T C -0.267 174.348 174.700 -0.142 0.000 0.995 327 T CA -0.562 61.450 62.100 -0.147 0.000 1.009 327 T CB 1.972 70.773 68.868 -0.113 0.000 0.955 327 T HN 0.420 nan 8.240 nan 0.000 0.452 328 V N 0.409 120.247 119.914 -0.126 0.000 2.914 328 V HA 0.894 5.000 4.120 -0.024 0.000 0.314 328 V C -0.800 175.248 176.094 -0.077 0.000 1.084 328 V CA -0.952 61.278 62.300 -0.116 0.000 0.963 328 V CB 2.002 33.745 31.823 -0.133 0.000 1.025 328 V HN 0.586 nan 8.190 nan 0.000 0.432 329 V N 2.697 122.576 119.914 -0.058 0.000 2.409 329 V HA 0.451 4.556 4.120 -0.024 0.000 0.291 329 V C -0.425 175.661 176.094 -0.013 0.000 1.020 329 V CA -0.331 61.951 62.300 -0.030 0.000 0.848 329 V CB 1.278 33.092 31.823 -0.016 0.000 0.990 329 V HN 1.009 nan 8.190 nan 0.000 0.430 330 D N 6.491 126.881 120.400 -0.015 0.000 2.339 330 D HA 0.321 4.947 4.640 -0.024 0.000 0.245 330 D C -2.100 174.199 176.300 -0.001 0.000 1.115 330 D CA -0.743 53.250 54.000 -0.012 0.000 0.917 330 D CB 1.539 42.328 40.800 -0.019 0.000 1.192 330 D HN 0.324 nan 8.370 nan 0.000 0.428 331 P HA 0.202 nan 4.420 nan 0.000 0.276 331 P C -0.863 176.426 177.300 -0.018 0.000 1.261 331 P CA -0.470 62.624 63.100 -0.011 0.000 0.800 331 P CB 0.765 32.446 31.700 -0.031 0.000 1.066 332 E N -0.019 120.168 120.200 -0.022 0.000 2.180 332 E HA 0.309 4.644 4.350 -0.024 0.000 0.283 332 E C 1.174 177.755 176.600 -0.032 0.000 1.061 332 E CA -0.258 56.128 56.400 -0.023 0.000 0.861 332 E CB 0.397 30.085 29.700 -0.021 0.000 1.056 332 E HN 0.369 nan 8.360 nan 0.000 0.407 333 A N 4.217 127.020 122.820 -0.029 0.000 2.032 333 A HA -0.229 4.077 4.320 -0.024 0.000 0.221 333 A C 1.406 178.968 177.584 -0.036 0.000 1.165 333 A CA 1.841 53.858 52.037 -0.033 0.000 0.645 333 A CB -0.324 18.661 19.000 -0.026 0.000 0.807 333 A HN 0.721 nan 8.150 nan 0.000 0.453 334 D N -1.277 119.104 120.400 -0.031 0.000 2.328 334 D HA -0.022 4.604 4.640 -0.024 0.000 0.221 334 D C 0.748 177.027 176.300 -0.035 0.000 1.072 334 D CA 0.027 54.009 54.000 -0.030 0.000 0.850 334 D CB -0.264 40.522 40.800 -0.023 0.000 0.922 334 D HN 0.426 nan 8.370 nan 0.000 0.516 335 R N 1.126 121.600 120.500 -0.044 0.000 2.935 335 R HA 0.215 4.541 4.340 -0.024 0.000 0.354 335 R C -0.404 175.855 176.300 -0.068 0.000 1.206 335 R CA -0.173 55.897 56.100 -0.050 0.000 1.082 335 R CB 0.172 30.444 30.300 -0.047 0.000 1.431 335 R HN 0.406 nan 8.270 nan 0.000 0.582 336 E N -0.191 119.969 120.200 -0.066 0.000 2.292 336 E HA 0.447 4.783 4.350 -0.024 0.000 0.272 336 E C -1.174 175.391 176.600 -0.057 0.000 0.881 336 E CA -0.835 55.519 56.400 -0.077 0.000 0.754 336 E CB 2.109 31.753 29.700 -0.094 0.000 1.201 336 E HN -0.215 nan 8.360 nan 0.000 0.425 337 T N 1.344 115.866 114.554 -0.053 0.000 2.971 337 T HA 0.323 4.658 4.350 -0.024 0.000 0.304 337 T C -1.004 173.675 174.700 -0.035 0.000 1.038 337 T CA -0.899 61.178 62.100 -0.039 0.000 1.007 337 T CB 1.703 70.552 68.868 -0.032 0.000 1.055 337 T HN 0.442 nan 8.240 nan 0.000 0.451 338 S N 2.604 118.288 115.700 -0.028 0.000 2.465 338 S HA 0.639 5.095 4.470 -0.024 0.000 0.279 338 S C 0.289 174.880 174.600 -0.016 0.000 1.201 338 S CA -0.566 57.621 58.200 -0.022 0.000 1.053 338 S CB -0.312 62.877 63.200 -0.018 0.000 0.953 338 S HN 0.672 nan 8.310 nan 0.000 0.488 339 V N 0.000 119.906 119.914 -0.013 0.000 2.409 339 V HA 0.000 4.106 4.120 -0.024 0.000 0.244 339 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 339 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556