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 1www_1_Y DATA FIRST_RESID 282 DATA SEQUENCE VSFPASVQLH TAVEMHHWcI PFSVDGQPAP SLRWLFNGSV LNETSFIFTE DATA SEQUENCE FLEPAANETV RHGcLRLNQP THVNNGNYTL LAANPFGQAS ASIMAAFMDN DATA SEQUENCE P 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 282 V HA 0.000 nan 4.120 nan 0.000 0.244 282 V C 0.000 176.253 176.094 0.265 0.000 1.182 282 V CA 0.000 62.397 62.300 0.161 0.000 1.235 282 V CB 0.000 31.898 31.823 0.125 0.000 1.184 283 S N 7.205 123.053 115.700 0.247 0.000 2.562 283 S HA 0.915 5.386 4.470 0.002 0.000 0.275 283 S C -0.631 174.081 174.600 0.186 0.000 1.281 283 S CA -0.309 58.033 58.200 0.237 0.000 1.045 283 S CB 1.075 64.488 63.200 0.356 0.000 0.962 283 S HN 1.122 nan 8.310 nan 0.000 0.503 284 F N -0.579 119.208 119.950 -0.271 0.000 2.626 284 F HA 0.739 5.267 4.527 0.002 0.000 0.311 284 F C -3.144 172.100 175.800 -0.927 0.000 1.088 284 F CA -3.148 54.441 58.000 -0.684 0.000 0.949 284 F CB 0.204 39.014 39.000 -0.316 0.000 1.322 284 F HN 0.258 nan 8.300 nan 0.000 0.461 285 P HA 0.196 nan 4.420 nan 0.000 0.271 285 P C -0.550 176.655 177.300 -0.159 0.000 1.233 285 P CA -0.058 62.748 63.100 -0.490 0.000 0.789 285 P CB 0.576 32.123 31.700 -0.254 0.000 0.951 286 A N 1.320 124.101 122.820 -0.064 0.000 2.407 286 A HA 0.418 4.739 4.320 0.002 0.000 0.248 286 A C 0.433 178.023 177.584 0.009 0.000 1.082 286 A CA 0.277 52.298 52.037 -0.026 0.000 0.785 286 A CB -0.342 18.649 19.000 -0.014 0.000 1.020 286 A HN 0.500 nan 8.150 nan 0.000 0.489 287 S N 0.035 115.754 115.700 0.030 0.000 2.549 287 S HA 0.708 5.179 4.470 0.002 0.000 0.280 287 S C -1.142 173.477 174.600 0.033 0.000 1.109 287 S CA -0.424 57.799 58.200 0.038 0.000 0.905 287 S CB 1.268 64.510 63.200 0.070 0.000 1.081 287 S HN 1.048 nan 8.310 nan 0.000 0.477 288 V N 3.895 123.820 119.914 0.018 0.000 3.012 288 V HA 0.677 4.798 4.120 0.002 0.000 0.307 288 V C -1.126 174.978 176.094 0.017 0.000 1.166 288 V CA -0.789 61.518 62.300 0.012 0.000 0.974 288 V CB 1.918 33.708 31.823 -0.054 0.000 1.040 288 V HN 0.939 nan 8.190 nan 0.000 0.428 289 Q N 2.973 122.801 119.800 0.048 0.000 2.391 289 Q HA 0.769 5.110 4.340 0.002 0.000 0.279 289 Q C -2.580 173.447 176.000 0.045 0.000 1.028 289 Q CA -0.803 55.006 55.803 0.010 0.000 0.836 289 Q CB 2.613 31.339 28.738 -0.021 0.000 1.414 289 Q HN 0.477 nan 8.270 nan 0.000 0.397 290 L N 1.893 123.108 121.223 -0.013 0.000 2.319 290 L HA 0.624 4.965 4.340 0.002 0.000 0.267 290 L C -0.594 176.217 176.870 -0.097 0.000 1.011 290 L CA -0.483 54.414 54.840 0.095 0.000 0.818 290 L CB 1.848 44.010 42.059 0.171 0.000 1.316 290 L HN 0.772 nan 8.230 nan 0.000 0.432 291 H N -0.549 118.620 119.070 0.166 0.000 2.731 291 H HA 0.310 4.868 4.556 0.002 0.000 0.368 291 H C -0.462 174.936 175.328 0.116 0.000 1.168 291 H CA -0.631 55.487 56.048 0.116 0.000 1.181 291 H CB 2.046 31.863 29.762 0.092 0.000 1.743 291 H HN 0.577 nan 8.280 nan 0.000 0.547 292 T N 0.065 114.744 114.554 0.208 0.000 2.867 292 T HA 0.283 4.634 4.350 0.002 0.000 0.297 292 T C 0.622 175.421 174.700 0.164 0.000 0.989 292 T CA -0.594 61.596 62.100 0.151 0.000 1.159 292 T CB -0.093 68.842 68.868 0.112 0.000 0.928 292 T HN 0.662 nan 8.240 nan 0.000 0.538 293 A N 3.727 126.646 122.820 0.165 0.000 2.587 293 A HA 0.453 4.774 4.320 0.002 0.000 0.235 293 A C 0.561 178.330 177.584 0.309 0.000 1.044 293 A CA -0.073 52.111 52.037 0.244 0.000 0.754 293 A CB -0.218 18.917 19.000 0.225 0.000 0.968 293 A HN 1.703 nan 8.150 nan 0.000 0.509 294 V N 2.146 122.199 119.914 0.231 0.000 2.962 294 V HA 0.623 4.744 4.120 0.002 0.000 0.313 294 V C -0.387 175.482 176.094 -0.375 0.000 1.099 294 V CA -0.710 61.565 62.300 -0.041 0.000 0.971 294 V CB 1.968 33.756 31.823 -0.059 0.000 1.028 294 V HN 1.002 nan 8.190 nan 0.000 0.430 295 E N 5.895 125.575 120.200 -0.866 0.000 2.081 295 E HA 0.482 4.833 4.350 0.002 0.000 0.276 295 E C -0.223 176.061 176.600 -0.527 0.000 0.950 295 E CA -0.485 55.223 56.400 -1.152 0.000 0.776 295 E CB 0.973 29.681 29.700 -1.653 0.000 1.094 295 E HN 0.769 nan 8.360 nan 0.000 0.402 296 M N 1.819 121.216 119.600 -0.339 0.000 2.318 296 M HA 0.146 4.627 4.480 0.002 0.000 0.215 296 M C 1.528 177.765 176.300 -0.105 0.000 0.683 296 M CA -0.503 54.696 55.300 -0.168 0.000 1.862 296 M CB -0.831 31.711 32.600 -0.096 0.000 1.122 296 M HN 0.573 nan 8.290 nan 0.000 0.905 297 H N 0.011 119.014 119.070 -0.112 0.000 2.353 297 H HA 0.074 4.631 4.556 0.001 0.000 0.300 297 H C -0.039 175.319 175.328 0.051 0.000 1.090 297 H CA 1.723 57.727 56.048 -0.073 0.000 1.327 297 H CB 0.034 29.711 29.762 -0.142 0.000 1.383 297 H HN 0.387 nan 8.280 nan 0.000 0.508 298 H N -2.557 116.368 119.070 -0.241 0.000 2.737 298 H HA 0.163 4.720 4.556 0.001 0.000 0.358 298 H C -0.711 174.531 175.328 -0.143 0.000 1.187 298 H CA -1.287 54.627 56.048 -0.223 0.000 1.221 298 H CB 0.912 30.594 29.762 -0.134 0.000 1.799 298 H HN 0.182 nan 8.280 nan 0.000 0.568 299 W N 0.959 122.227 121.300 -0.054 0.000 2.237 299 W HA 0.370 5.030 4.660 0.001 0.000 0.335 299 W C -0.262 176.207 176.519 -0.083 0.000 1.230 299 W CA 0.060 57.373 57.345 -0.053 0.000 1.253 299 W CB 0.995 30.405 29.460 -0.083 0.000 1.129 299 W HN 0.325 nan 8.180 nan 0.000 0.590 300 c N 5.765 124.489 118.600 0.206 0.000 2.701 300 c HA 0.593 5.164 4.570 0.002 0.000 0.336 300 c C -0.713 173.442 174.090 0.109 0.000 1.123 300 c CA -0.993 55.380 56.329 0.073 0.000 1.326 300 c CB -0.280 42.232 42.510 0.003 0.000 1.833 300 c HN 0.551 nan 8.230 nan 0.000 0.473 301 I N 6.467 127.063 120.570 0.043 0.000 2.307 301 I HA 0.305 4.476 4.170 0.002 0.000 0.287 301 I C -2.091 174.153 176.117 0.212 0.000 1.054 301 I CA -1.572 59.794 61.300 0.109 0.000 1.218 301 I CB 1.096 39.093 38.000 -0.005 0.000 1.398 301 I HN 0.482 nan 8.210 nan 0.000 0.475 302 P HA 0.147 nan 4.420 nan 0.000 0.271 302 P C -0.829 176.716 177.300 0.409 0.000 1.216 302 P CA 0.180 63.382 63.100 0.170 0.000 0.771 302 P CB 0.320 32.035 31.700 0.026 0.000 0.864 303 F N -0.345 119.770 119.950 0.276 0.000 2.603 303 F HA 0.829 5.356 4.527 0.002 0.000 0.317 303 F C -0.958 174.997 175.800 0.260 0.000 1.066 303 F CA -1.196 56.968 58.000 0.274 0.000 0.941 303 F CB 1.300 40.423 39.000 0.205 0.000 1.291 303 F HN 0.081 nan 8.300 nan 0.000 0.472 304 S N 1.729 117.772 115.700 0.572 0.000 2.571 304 S HA 0.713 5.184 4.470 0.002 0.000 0.284 304 S C -1.603 173.194 174.600 0.329 0.000 1.128 304 S CA -0.724 57.733 58.200 0.429 0.000 0.970 304 S CB 1.726 65.195 63.200 0.448 0.000 1.039 304 S HN 0.916 nan 8.310 nan 0.000 0.485 305 V N 2.780 122.853 119.914 0.265 0.000 2.841 305 V HA 0.740 4.861 4.120 0.002 0.000 0.310 305 V C -1.651 174.514 176.094 0.119 0.000 1.090 305 V CA -0.472 61.928 62.300 0.167 0.000 0.930 305 V CB 2.213 34.127 31.823 0.152 0.000 1.014 305 V HN 0.885 nan 8.190 nan 0.000 0.425 306 D N 2.264 122.724 120.400 0.100 0.000 2.614 306 D HA 0.908 5.549 4.640 0.002 0.000 0.264 306 D C -0.239 176.093 176.300 0.053 0.000 1.092 306 D CA 0.804 54.877 54.000 0.122 0.000 1.071 306 D CB 2.362 43.283 40.800 0.202 0.000 1.443 306 D HN 1.344 nan 8.370 nan 0.000 0.528 307 G N 0.388 109.164 108.800 -0.040 0.000 2.335 307 G HA2 0.384 4.345 3.960 0.002 0.000 0.592 307 G HA3 0.384 4.345 3.960 0.002 0.000 0.592 307 G C -1.782 172.692 174.900 -0.710 0.000 1.442 307 G CA -0.757 44.045 45.100 -0.496 0.000 0.976 307 G HN 0.497 nan 8.290 nan 0.000 0.652 308 Q N 0.314 119.526 119.800 -0.981 0.000 2.331 308 Q HA 0.557 4.898 4.340 0.002 0.000 0.249 308 Q C -2.669 173.177 176.000 -0.257 0.000 0.913 308 Q CA -1.242 54.232 55.803 -0.548 0.000 0.874 308 Q CB 2.832 31.244 28.738 -0.544 0.000 1.384 308 Q HN 0.506 nan 8.270 nan 0.000 0.427 309 P HA 0.082 nan 4.420 nan 0.000 0.267 309 P C -0.958 176.278 177.300 -0.108 0.000 1.201 309 P CA 0.032 63.087 63.100 -0.074 0.000 0.775 309 P CB 0.535 32.218 31.700 -0.027 0.000 0.854 310 A N 4.367 127.135 122.820 -0.086 0.000 2.520 310 A HA 0.313 4.634 4.320 0.002 0.000 0.245 310 A C -1.785 175.775 177.584 -0.040 0.000 1.072 310 A CA -0.821 51.175 52.037 -0.069 0.000 0.761 310 A CB -1.217 17.748 19.000 -0.057 0.000 1.004 310 A HN 0.421 nan 8.150 nan 0.000 0.499 311 P HA 0.173 nan 4.420 nan 0.000 0.272 311 P C -0.363 176.943 177.300 0.009 0.000 1.230 311 P CA -0.186 62.908 63.100 -0.011 0.000 0.788 311 P CB 0.732 32.421 31.700 -0.018 0.000 0.949 312 S N 0.991 116.690 115.700 -0.001 0.000 2.508 312 S HA 0.389 4.861 4.470 0.002 0.000 0.284 312 S C 0.281 174.870 174.600 -0.017 0.000 1.192 312 S CA -0.619 57.589 58.200 0.013 0.000 1.070 312 S CB 0.165 63.368 63.200 0.005 0.000 1.004 312 S HN 0.264 nan 8.310 nan 0.000 0.493 313 L N 3.394 124.618 121.223 0.001 0.000 2.379 313 L HA 0.621 4.962 4.340 0.002 0.000 0.269 313 L C 0.398 177.205 176.870 -0.105 0.000 1.084 313 L CA -0.415 54.346 54.840 -0.131 0.000 0.802 313 L CB 0.996 42.946 42.059 -0.181 0.000 1.175 313 L HN 0.515 nan 8.230 nan 0.000 0.448 314 R N 1.365 121.723 120.500 -0.236 0.000 2.536 314 R HA 0.317 4.658 4.340 0.002 0.000 0.269 314 R C -1.931 174.246 176.300 -0.205 0.000 1.113 314 R CA -0.657 55.383 56.100 -0.100 0.000 0.948 314 R CB 2.146 32.412 30.300 -0.057 0.000 1.237 314 R HN 0.451 nan 8.270 nan 0.000 0.441 315 W N 3.731 125.046 121.300 0.025 0.000 2.647 315 W HA 0.641 5.303 4.660 0.003 0.000 0.353 315 W C -0.444 176.113 176.519 0.064 0.000 1.080 315 W CA -0.537 56.844 57.345 0.059 0.000 1.208 315 W CB 1.213 30.742 29.460 0.115 0.000 1.396 315 W HN 0.153 nan 8.180 nan 0.000 0.573 316 L N 2.424 123.854 121.223 0.346 0.000 2.401 316 L HA 0.505 4.846 4.340 0.002 0.000 0.266 316 L C -1.348 175.628 176.870 0.177 0.000 0.991 316 L CA -1.085 53.869 54.840 0.190 0.000 0.818 316 L CB 1.911 44.017 42.059 0.079 0.000 1.321 316 L HN 0.226 nan 8.230 nan 0.000 0.413 317 F N 3.877 123.774 119.950 -0.088 0.000 2.427 317 F HA 0.448 4.977 4.527 0.002 0.000 0.348 317 F C 0.522 176.206 175.800 -0.195 0.000 1.125 317 F CA -0.689 57.124 58.000 -0.312 0.000 0.989 317 F CB 0.730 39.524 39.000 -0.344 0.000 1.165 317 F HN 0.570 nan 8.300 nan 0.000 0.442 318 N N 4.306 122.529 118.700 -0.794 0.000 2.735 318 N HA -0.199 4.542 4.740 0.002 0.000 0.248 318 N C 1.023 176.361 175.510 -0.286 0.000 1.083 318 N CA 1.423 54.114 53.050 -0.598 0.000 0.703 318 N CB -1.272 36.731 38.487 -0.807 0.000 1.005 318 N HN 1.382 nan 8.380 nan 0.000 0.550 319 G N -1.985 106.709 108.800 -0.176 0.000 2.199 319 G HA2 -0.285 3.676 3.960 0.002 0.000 0.254 319 G HA3 -0.285 3.676 3.960 0.002 0.000 0.254 319 G C 0.004 174.873 174.900 -0.052 0.000 0.982 319 G CA 0.769 45.814 45.100 -0.091 0.000 0.632 319 G HN 0.983 nan 8.290 nan 0.000 0.529 320 S N -0.477 115.195 115.700 -0.047 0.000 2.532 320 S HA 0.666 5.138 4.470 0.002 0.000 0.301 320 S C 0.652 175.284 174.600 0.053 0.000 1.083 320 S CA 0.213 58.414 58.200 0.002 0.000 1.025 320 S CB 1.614 64.814 63.200 0.002 0.000 1.056 320 S HN 1.840 nan 8.310 nan 0.000 0.494 321 V N 4.217 124.168 119.914 0.062 0.000 2.681 321 V HA 0.265 4.387 4.120 0.002 0.000 0.306 321 V C -0.240 175.929 176.094 0.126 0.000 1.077 321 V CA 0.084 62.441 62.300 0.094 0.000 1.224 321 V CB -0.057 31.810 31.823 0.073 0.000 0.879 321 V HN 0.747 nan 8.190 nan 0.000 0.494 322 L N 6.075 127.401 121.223 0.172 0.000 2.265 322 L HA 0.533 4.875 4.340 0.002 0.000 0.289 322 L C 0.173 177.128 176.870 0.141 0.000 1.033 322 L CA -0.037 54.904 54.840 0.169 0.000 0.814 322 L CB 0.818 43.013 42.059 0.226 0.000 1.203 322 L HN 0.819 nan 8.230 nan 0.000 0.423 323 N N 4.650 123.408 118.700 0.097 0.000 2.422 323 N HA 0.142 4.883 4.740 0.002 0.000 0.264 323 N C -0.629 174.928 175.510 0.077 0.000 1.063 323 N CA -0.256 52.844 53.050 0.084 0.000 0.959 323 N CB 1.046 39.569 38.487 0.061 0.000 1.087 323 N HN 0.673 nan 8.380 nan 0.000 0.483 324 E N 0.647 120.905 120.200 0.097 0.000 2.383 324 E HA 0.143 4.494 4.350 0.002 0.000 0.264 324 E C 0.490 177.132 176.600 0.071 0.000 1.050 324 E CA 0.081 56.542 56.400 0.101 0.000 0.896 324 E CB 0.849 30.641 29.700 0.154 0.000 0.982 324 E HN 0.619 nan 8.360 nan 0.000 0.424 325 T N -2.304 112.292 114.554 0.069 0.000 2.669 325 T HA 0.193 4.544 4.350 0.002 0.000 0.283 325 T C 0.958 175.622 174.700 -0.060 0.000 1.019 325 T CA -0.234 61.858 62.100 -0.013 0.000 1.039 325 T CB 0.926 69.789 68.868 -0.009 0.000 1.374 325 T HN 0.342 nan 8.240 nan 0.000 0.523 326 S N -0.492 115.022 115.700 -0.309 0.000 2.515 326 S HA 0.066 4.537 4.470 0.002 0.000 0.231 326 S C 0.989 175.378 174.600 -0.352 0.000 0.987 326 S CA 0.335 58.243 58.200 -0.487 0.000 0.936 326 S CB -0.833 61.956 63.200 -0.685 0.000 0.766 326 S HN 0.563 nan 8.310 nan 0.000 0.528 327 F N 1.285 121.324 119.950 0.149 0.000 2.678 327 F HA 0.517 5.045 4.527 0.002 0.000 0.291 327 F C 0.735 176.549 175.800 0.023 0.000 1.123 327 F CA -0.908 57.145 58.000 0.088 0.000 1.395 327 F CB 0.292 39.258 39.000 -0.056 0.000 1.121 327 F HN 0.146 nan 8.300 nan 0.000 0.592 328 I N 1.734 122.424 120.570 0.200 0.000 2.493 328 I HA 0.301 4.472 4.170 0.002 0.000 0.279 328 I C -1.232 174.923 176.117 0.063 0.000 1.045 328 I CA -0.571 60.697 61.300 -0.053 0.000 1.106 328 I CB 0.875 38.813 38.000 -0.104 0.000 1.216 328 I HN -0.129 nan 8.210 nan 0.000 0.459 329 F N 1.803 121.702 119.950 -0.085 0.000 2.645 329 F HA 0.648 5.175 4.527 0.001 0.000 0.310 329 F C -0.256 175.541 175.800 -0.006 0.000 1.102 329 F CA -1.093 56.890 58.000 -0.029 0.000 0.952 329 F CB 1.062 40.066 39.000 0.007 0.000 1.326 329 F HN 0.032 nan 8.300 nan 0.000 0.456 330 T N 1.340 116.029 114.554 0.226 0.000 2.897 330 T HA 0.362 4.713 4.350 0.002 0.000 0.294 330 T C -0.959 173.944 174.700 0.339 0.000 1.004 330 T CA -0.223 62.026 62.100 0.249 0.000 1.106 330 T CB 0.737 69.830 68.868 0.375 0.000 0.949 330 T HN 0.715 nan 8.240 nan 0.000 0.520 331 E N 2.311 122.663 120.200 0.254 0.000 2.278 331 E HA 0.392 4.743 4.350 0.002 0.000 0.272 331 E C -1.409 175.263 176.600 0.120 0.000 0.890 331 E CA -0.568 55.993 56.400 0.270 0.000 0.770 331 E CB 0.997 30.855 29.700 0.263 0.000 1.212 331 E HN 0.409 nan 8.360 nan 0.000 0.415 332 F N 3.130 123.214 119.950 0.224 0.000 2.397 332 F HA 0.389 4.917 4.527 0.002 0.000 0.331 332 F C 0.459 176.304 175.800 0.075 0.000 1.090 332 F CA -0.536 57.551 58.000 0.145 0.000 1.065 332 F CB 0.918 40.029 39.000 0.186 0.000 1.184 332 F HN 0.296 nan 8.300 nan 0.000 0.499 333 L N 1.098 122.452 121.223 0.218 0.000 2.454 333 L HA 0.303 4.644 4.340 0.002 0.000 0.256 333 L C 0.225 177.193 176.870 0.162 0.000 1.136 333 L CA -0.966 53.960 54.840 0.143 0.000 0.804 333 L CB 0.465 42.578 42.059 0.090 0.000 1.181 333 L HN 0.465 nan 8.230 nan 0.000 0.469 334 E N 2.191 122.457 120.200 0.109 0.000 2.442 334 E HA 0.051 4.402 4.350 0.002 0.000 0.262 334 E C -2.176 174.478 176.600 0.089 0.000 1.004 334 E CA -1.069 55.383 56.400 0.085 0.000 0.928 334 E CB 0.144 29.880 29.700 0.059 0.000 0.937 334 E HN 0.157 nan 8.360 nan 0.000 0.446 335 P HA 0.179 nan 4.420 nan 0.000 0.275 335 P C -1.187 176.149 177.300 0.060 0.000 1.227 335 P CA -0.378 62.758 63.100 0.061 0.000 0.781 335 P CB 1.122 32.839 31.700 0.029 0.000 0.906 336 A N 2.907 125.771 122.820 0.072 0.000 2.322 336 A HA 0.571 4.892 4.320 0.002 0.000 0.269 336 A C 0.515 178.129 177.584 0.050 0.000 1.094 336 A CA -0.399 51.679 52.037 0.067 0.000 0.807 336 A CB 0.043 19.097 19.000 0.090 0.000 1.047 336 A HN 0.679 nan 8.150 nan 0.000 0.487 337 A N 1.332 124.177 122.820 0.041 0.000 2.445 337 A HA 0.444 4.765 4.320 0.002 0.000 0.242 337 A C 0.685 178.291 177.584 0.037 0.000 1.075 337 A CA 0.303 52.361 52.037 0.034 0.000 0.777 337 A CB -0.723 18.294 19.000 0.027 0.000 1.013 337 A HN 1.320 nan 8.150 nan 0.000 0.493 338 N N -0.784 117.937 118.700 0.034 0.000 2.725 338 N HA -0.221 4.520 4.740 0.002 0.000 0.249 338 N C -0.432 175.104 175.510 0.044 0.000 1.103 338 N CA 1.335 54.406 53.050 0.035 0.000 0.707 338 N CB -1.112 37.392 38.487 0.029 0.000 1.043 338 N HN 0.966 nan 8.380 nan 0.000 0.553 339 E N -2.289 117.942 120.200 0.052 0.000 2.372 339 E HA 0.401 4.752 4.350 0.002 0.000 0.279 339 E C 0.259 176.901 176.600 0.070 0.000 0.946 339 E CA -0.479 55.959 56.400 0.063 0.000 0.769 339 E CB 1.237 30.977 29.700 0.068 0.000 1.230 339 E HN 0.071 nan 8.360 nan 0.000 0.442 340 T N -0.447 114.167 114.554 0.099 0.000 3.037 340 T HA 0.097 4.448 4.350 0.002 0.000 0.252 340 T C 0.986 175.733 174.700 0.079 0.000 1.073 340 T CA 0.148 62.312 62.100 0.107 0.000 1.091 340 T CB 0.249 69.242 68.868 0.208 0.000 0.935 340 T HN 0.290 nan 8.240 nan 0.000 0.488 341 V N 2.930 122.884 119.914 0.065 0.000 2.673 341 V HA 0.344 4.465 4.120 0.002 0.000 0.303 341 V C -0.349 175.669 176.094 -0.126 0.000 1.046 341 V CA -0.148 62.144 62.300 -0.014 0.000 1.126 341 V CB 0.162 31.966 31.823 -0.031 0.000 0.934 341 V HN 0.324 nan 8.190 nan 0.000 0.487 342 R N 4.847 125.276 120.500 -0.119 0.000 2.637 342 R HA 0.590 4.931 4.340 0.002 0.000 0.291 342 R C -0.769 175.403 176.300 -0.215 0.000 0.963 342 R CA -0.587 55.500 56.100 -0.022 0.000 0.901 342 R CB 1.518 32.033 30.300 0.359 0.000 1.160 342 R HN 0.836 nan 8.270 nan 0.000 0.457 343 H N -0.561 118.584 119.070 0.126 0.000 2.622 343 H HA 0.775 5.332 4.556 0.002 0.000 0.363 343 H C 0.239 175.306 175.328 -0.435 0.000 1.151 343 H CA -0.740 55.223 56.048 -0.141 0.000 1.184 343 H CB 2.369 32.081 29.762 -0.084 0.000 1.643 343 H HN 0.798 nan 8.280 nan 0.000 0.531 344 G N -0.221 108.007 108.800 -0.954 0.000 2.427 344 G HA2 0.436 4.397 3.960 0.002 0.000 0.306 344 G HA3 0.436 4.397 3.960 0.002 0.000 0.306 344 G C -1.617 172.710 174.900 -0.954 0.000 1.280 344 G CA -0.326 44.131 45.100 -1.072 0.000 0.837 344 G HN 0.725 nan 8.290 nan 0.000 0.482 345 c N -0.880 117.494 118.600 -0.378 0.000 2.994 345 c HA 0.704 5.275 4.570 0.002 0.000 0.305 345 c C -0.641 173.543 174.090 0.155 0.000 1.251 345 c CA -0.639 55.685 56.329 -0.008 0.000 1.478 345 c CB 1.219 43.689 42.510 -0.065 0.000 1.922 345 c HN 0.891 nan 8.230 nan 0.000 0.472 346 L N 3.022 124.262 121.223 0.029 0.000 2.265 346 L HA 0.556 4.897 4.340 0.002 0.000 0.288 346 L C 0.210 176.852 176.870 -0.380 0.000 1.058 346 L CA 0.371 54.972 54.840 -0.399 0.000 0.809 346 L CB 0.065 41.444 42.059 -1.134 0.000 1.179 346 L HN 0.641 nan 8.230 nan 0.000 0.429 347 R N 5.418 125.601 120.500 -0.528 0.000 2.229 347 R HA 0.529 4.870 4.340 0.002 0.000 0.328 347 R C -1.440 174.492 176.300 -0.613 0.000 1.009 347 R CA -0.736 55.020 56.100 -0.572 0.000 0.864 347 R CB 0.760 30.546 30.300 -0.856 0.000 1.085 347 R HN 0.561 nan 8.270 nan 0.000 0.453 348 L N 4.258 125.250 121.223 -0.385 0.000 2.294 348 L HA 0.265 4.606 4.340 0.002 0.000 0.283 348 L C -0.130 176.516 176.870 -0.373 0.000 1.015 348 L CA -0.659 53.933 54.840 -0.414 0.000 0.831 348 L CB 1.061 42.763 42.059 -0.595 0.000 1.217 348 L HN 0.565 nan 8.230 nan 0.000 0.420 349 N N 4.898 123.341 118.700 -0.428 0.000 2.482 349 N HA 0.073 4.814 4.740 0.002 0.000 0.242 349 N C -0.216 175.082 175.510 -0.353 0.000 1.100 349 N CA 0.156 52.852 53.050 -0.590 0.000 0.946 349 N CB 0.295 38.561 38.487 -0.367 0.000 1.227 349 N HN 0.529 nan 8.380 nan 0.000 0.508 350 Q N 0.601 120.250 119.800 -0.251 0.000 2.448 350 Q HA -0.159 4.182 4.340 0.002 0.000 0.357 350 Q C -2.166 173.660 176.000 -0.290 0.000 1.443 350 Q CA 0.171 55.867 55.803 -0.178 0.000 0.996 350 Q CB -1.082 27.553 28.738 -0.171 0.000 1.180 350 Q HN 0.565 nan 8.270 nan 0.000 0.338 351 P HA 0.242 nan 4.420 nan 0.000 0.278 351 P C -0.012 177.054 177.300 -0.390 0.000 1.266 351 P CA -0.179 62.561 63.100 -0.600 0.000 0.807 351 P CB 1.322 32.247 31.700 -1.292 0.000 1.094 352 T N -3.807 110.564 114.554 -0.305 0.000 2.762 352 T HA 0.263 4.615 4.350 0.002 0.000 0.272 352 T C 1.593 176.228 174.700 -0.107 0.000 0.982 352 T CA -0.384 61.635 62.100 -0.137 0.000 1.013 352 T CB 0.078 68.871 68.868 -0.125 0.000 1.309 352 T HN 0.578 nan 8.240 nan 0.000 0.572 353 H N 0.291 119.365 119.070 0.006 0.000 2.489 353 H HA -0.061 4.496 4.556 0.001 0.000 0.295 353 H C 2.007 177.372 175.328 0.062 0.000 1.082 353 H CA 1.747 57.819 56.048 0.041 0.000 1.295 353 H CB -1.137 28.637 29.762 0.021 0.000 1.380 353 H HN 0.490 nan 8.280 nan 0.000 0.548 354 V N 0.073 119.503 119.914 -0.808 0.000 3.305 354 V HA -0.070 4.051 4.120 0.002 0.000 0.269 354 V C 0.605 176.586 176.094 -0.188 0.000 1.157 354 V CA 1.588 63.627 62.300 -0.434 0.000 1.157 354 V CB -0.811 30.743 31.823 -0.448 0.000 0.772 354 V HN 0.240 nan 8.190 nan 0.000 0.498 355 N N 0.499 119.118 118.700 -0.136 0.000 2.205 355 N HA 0.175 4.917 4.740 0.002 0.000 0.201 355 N C -0.154 175.579 175.510 0.372 0.000 1.128 355 N CA -0.197 52.786 53.050 -0.112 0.000 0.867 355 N CB -0.036 38.273 38.487 -0.297 0.000 0.996 355 N HN 0.438 nan 8.380 nan 0.000 0.503 356 N N 1.087 119.981 118.700 0.324 0.000 2.492 356 N HA 0.427 5.168 4.740 0.002 0.000 0.262 356 N C 0.593 176.369 175.510 0.444 0.000 1.202 356 N CA 0.553 53.755 53.050 0.254 0.000 0.926 356 N CB 1.081 39.636 38.487 0.115 0.000 1.078 356 N HN 0.297 nan 8.380 nan 0.000 0.454 357 G N 0.775 109.806 108.800 0.384 0.000 2.343 357 G HA2 0.030 3.991 3.960 0.002 0.000 0.289 357 G HA3 0.030 3.991 3.960 0.002 0.000 0.289 357 G C -1.427 173.559 174.900 0.143 0.000 1.295 357 G CA -1.009 44.204 45.100 0.188 0.000 0.869 357 G HN 0.584 nan 8.290 nan 0.000 0.522 358 N N -0.395 118.216 118.700 -0.149 0.000 2.414 358 N HA 0.590 5.331 4.740 0.002 0.000 0.256 358 N C -1.324 174.140 175.510 -0.077 0.000 1.029 358 N CA -0.287 52.738 53.050 -0.041 0.000 0.948 358 N CB 0.368 38.796 38.487 -0.099 0.000 1.102 358 N HN 0.408 nan 8.380 nan 0.000 0.496 359 Y N 1.766 122.197 120.300 0.218 0.000 2.335 359 Y HA 0.322 4.873 4.550 0.002 0.000 0.339 359 Y C 0.258 176.363 175.900 0.342 0.000 0.987 359 Y CA -0.544 57.773 58.100 0.361 0.000 1.140 359 Y CB 1.552 40.244 38.460 0.387 0.000 1.173 359 Y HN 0.338 nan 8.280 nan 0.000 0.486 360 T N 5.370 120.151 114.554 0.379 0.000 2.779 360 T HA 0.418 4.769 4.350 0.002 0.000 0.280 360 T C -1.151 173.537 174.700 -0.021 0.000 0.987 360 T CA -0.577 61.618 62.100 0.159 0.000 0.966 360 T CB 0.938 69.836 68.868 0.049 0.000 0.933 360 T HN 0.322 nan 8.240 nan 0.000 0.442 361 L N 4.569 125.570 121.223 -0.369 0.000 2.296 361 L HA 0.655 4.996 4.340 0.002 0.000 0.286 361 L C -1.537 175.031 176.870 -0.503 0.000 1.023 361 L CA -0.873 53.400 54.840 -0.944 0.000 0.812 361 L CB 0.791 42.092 42.059 -1.264 0.000 1.223 361 L HN 0.398 nan 8.230 nan 0.000 0.421 362 L N 5.381 126.333 121.223 -0.450 0.000 2.305 362 L HA 0.777 5.118 4.340 0.002 0.000 0.284 362 L C -0.193 176.530 176.870 -0.245 0.000 1.013 362 L CA -0.458 54.230 54.840 -0.253 0.000 0.819 362 L CB 1.235 43.198 42.059 -0.159 0.000 1.227 362 L HN 0.804 nan 8.230 nan 0.000 0.417 363 A N 3.562 126.278 122.820 -0.174 0.000 2.291 363 A HA 0.910 5.231 4.320 0.002 0.000 0.311 363 A C -0.546 176.998 177.584 -0.066 0.000 1.224 363 A CA -0.315 51.646 52.037 -0.128 0.000 0.821 363 A CB 0.966 19.896 19.000 -0.116 0.000 1.172 363 A HN 0.761 nan 8.150 nan 0.000 0.494 364 A N 3.452 126.245 122.820 -0.046 0.000 2.355 364 A HA 0.851 5.172 4.320 0.002 0.000 0.317 364 A C -0.487 177.096 177.584 -0.001 0.000 1.094 364 A CA -0.609 51.417 52.037 -0.017 0.000 0.764 364 A CB 1.081 20.069 19.000 -0.021 0.000 1.230 364 A HN 1.273 nan 8.150 nan 0.000 0.448 365 N N 1.196 119.912 118.700 0.027 0.000 2.972 365 N HA 0.517 5.258 4.740 0.002 0.000 0.262 365 N C -2.915 172.621 175.510 0.042 0.000 1.478 365 N CA -1.848 51.226 53.050 0.041 0.000 0.841 365 N CB 0.375 38.902 38.487 0.067 0.000 1.512 365 N HN 0.038 nan 8.380 nan 0.000 0.548 366 P HA 0.011 nan 4.420 nan 0.000 0.224 366 P C 0.257 177.392 177.300 -0.274 0.000 1.142 366 P CA 1.161 64.154 63.100 -0.178 0.000 0.778 366 P CB -0.144 31.381 31.700 -0.292 0.000 0.764 367 F N -1.705 118.226 119.950 -0.031 0.000 2.698 367 F HA 0.345 4.873 4.527 0.002 0.000 0.295 367 F C 1.815 177.606 175.800 -0.014 0.000 1.124 367 F CA 0.929 58.919 58.000 -0.017 0.000 1.426 367 F CB -0.118 38.876 39.000 -0.010 0.000 1.120 367 F HN -0.005 nan 8.300 nan 0.000 0.583 368 G N -0.392 108.493 108.800 0.143 0.000 2.292 368 G HA2 0.138 4.099 3.960 0.002 0.000 0.194 368 G HA3 0.138 4.099 3.960 0.002 0.000 0.194 368 G C -1.637 173.294 174.900 0.053 0.000 1.329 368 G CA -0.779 44.367 45.100 0.076 0.000 1.100 368 G HN 0.074 nan 8.290 nan 0.000 0.470 369 Q N -0.292 119.527 119.800 0.030 0.000 2.345 369 Q HA 0.662 5.003 4.340 0.002 0.000 0.275 369 Q C -0.947 175.048 176.000 -0.007 0.000 1.063 369 Q CA -0.397 55.407 55.803 0.003 0.000 0.819 369 Q CB 2.101 30.831 28.738 -0.013 0.000 1.356 369 Q HN 1.574 nan 8.270 nan 0.000 0.418 370 A N 1.725 124.530 122.820 -0.025 0.000 2.340 370 A HA 0.809 5.130 4.320 0.002 0.000 0.331 370 A C -1.025 176.522 177.584 -0.061 0.000 1.140 370 A CA -0.397 51.621 52.037 -0.032 0.000 0.801 370 A CB 1.964 20.949 19.000 -0.025 0.000 1.234 370 A HN 0.543 nan 8.150 nan 0.000 0.469 371 S N -0.094 115.573 115.700 -0.056 0.000 2.546 371 S HA 0.802 5.273 4.470 0.002 0.000 0.274 371 S C -0.944 173.619 174.600 -0.061 0.000 1.121 371 S CA 0.182 58.337 58.200 -0.075 0.000 0.887 371 S CB 1.568 64.734 63.200 -0.056 0.000 1.094 371 S HN 2.223 nan 8.310 nan 0.000 0.474 372 A N 2.530 125.304 122.820 -0.077 0.000 2.488 372 A HA 0.823 5.144 4.320 0.002 0.000 0.298 372 A C -0.752 176.830 177.584 -0.003 0.000 1.044 372 A CA -0.581 51.433 52.037 -0.038 0.000 0.693 372 A CB 1.815 20.792 19.000 -0.038 0.000 1.272 372 A HN 0.758 nan 8.150 nan 0.000 0.402 373 S N 0.223 115.946 115.700 0.039 0.000 2.599 373 S HA 0.870 5.341 4.470 0.002 0.000 0.294 373 S C -0.974 173.699 174.600 0.122 0.000 1.094 373 S CA -0.413 57.843 58.200 0.094 0.000 0.931 373 S CB 1.654 64.888 63.200 0.057 0.000 1.093 373 S HN 1.093 nan 8.310 nan 0.000 0.488 374 I N 1.369 122.052 120.570 0.189 0.000 2.841 374 I HA 0.459 4.630 4.170 0.002 0.000 0.298 374 I C -1.741 174.491 176.117 0.191 0.000 1.304 374 I CA -0.568 60.834 61.300 0.170 0.000 1.019 374 I CB 1.673 39.784 38.000 0.185 0.000 1.282 374 I HN 0.490 nan 8.210 nan 0.000 0.432 375 M N 5.467 125.136 119.600 0.115 0.000 2.216 375 M HA 0.698 5.179 4.480 0.002 0.000 0.356 375 M C -0.431 175.894 176.300 0.042 0.000 1.205 375 M CA -0.448 54.906 55.300 0.090 0.000 1.122 375 M CB 0.787 33.406 32.600 0.032 0.000 1.571 375 M HN 0.678 nan 8.290 nan 0.000 0.464 376 A N 2.843 125.666 122.820 0.006 0.000 2.393 376 A HA 0.922 5.243 4.320 0.002 0.000 0.306 376 A C -1.145 176.097 177.584 -0.570 0.000 1.050 376 A CA -0.667 51.177 52.037 -0.322 0.000 0.724 376 A CB 1.339 20.061 19.000 -0.463 0.000 1.248 376 A HN 0.850 nan 8.150 nan 0.000 0.424 377 A N 1.419 123.805 122.820 -0.723 0.000 2.340 377 A HA 0.698 5.019 4.320 0.002 0.000 0.297 377 A C -0.515 176.564 177.584 -0.841 0.000 1.195 377 A CA -0.454 51.221 52.037 -0.603 0.000 0.769 377 A CB 0.016 18.872 19.000 -0.239 0.000 1.163 377 A HN 0.848 nan 8.150 nan 0.000 0.472 378 F N 0.919 120.583 119.950 -0.476 0.000 2.714 378 F HA 0.505 5.033 4.527 0.002 0.000 0.294 378 F C 0.606 176.235 175.800 -0.285 0.000 1.120 378 F CA 0.230 57.765 58.000 -0.776 0.000 1.398 378 F CB 0.330 38.696 39.000 -1.057 0.000 1.120 378 F HN 0.476 nan 8.300 nan 0.000 0.589 379 M N -0.413 119.197 119.600 0.017 0.000 2.490 379 M HA 0.226 4.707 4.480 0.002 0.000 0.286 379 M C -1.668 174.682 176.300 0.084 0.000 1.185 379 M CA -0.737 54.612 55.300 0.081 0.000 0.912 379 M CB 1.660 34.335 32.600 0.126 0.000 1.744 379 M HN -0.254 nan 8.290 nan 0.000 0.494 380 D N 2.047 122.480 120.400 0.056 0.000 2.393 380 D HA 0.331 4.972 4.640 0.002 0.000 0.246 380 D C -0.471 175.831 176.300 0.004 0.000 1.275 380 D CA 0.219 54.237 54.000 0.030 0.000 0.979 380 D CB 0.429 41.235 40.800 0.009 0.000 1.101 380 D HN 0.679 nan 8.370 nan 0.000 0.505 381 N N -0.529 118.139 118.700 -0.053 0.000 2.785 381 N HA 0.267 5.008 4.740 0.002 0.000 0.224 381 N C -2.554 172.847 175.510 -0.182 0.000 1.448 381 N CA -0.879 52.042 53.050 -0.216 0.000 0.748 381 N CB 0.381 38.801 38.487 -0.112 0.000 1.385 381 N HN 0.077 nan 8.380 nan 0.000 0.538 382 P HA 0.000 nan 4.420 nan 0.000 0.216 382 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 382 P CB 0.000 31.656 31.700 -0.074 0.000 0.726