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 1wwb_1_X DATA FIRST_RESID 283 DATA SEQUENCE VHFAPTITFL ESPTSDHHWc IPFTVKGNPK PALQWFYNGA ILNESKYICT DATA SEQUENCE KIHVTNHTEY HGcLQLDNPT HMNNGDYTLI AKNEYGKDEK QISAHFMGWP DATA SEQUENCE GID 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 283 V HA 0.000 nan 4.120 nan 0.000 0.244 283 V C 0.000 176.344 176.094 0.416 0.000 1.182 283 V CA 0.000 62.441 62.300 0.234 0.000 1.235 283 V CB 0.000 31.906 31.823 0.138 0.000 1.184 284 H N 1.576 120.726 119.070 0.135 0.000 2.472 284 H HA 0.865 5.421 4.556 -0.001 0.000 0.335 284 H C -0.770 174.670 175.328 0.187 0.000 1.136 284 H CA -0.711 55.359 56.048 0.037 0.000 1.264 284 H CB 1.196 30.958 29.762 -0.000 0.000 1.486 284 H HN 0.634 nan 8.280 nan 0.000 0.517 285 F N -1.213 118.782 119.950 0.075 0.000 2.725 285 F HA 0.608 5.134 4.527 -0.002 0.000 0.311 285 F C -0.776 175.028 175.800 0.007 0.000 1.121 285 F CA -1.458 56.566 58.000 0.041 0.000 0.978 285 F CB 0.202 39.224 39.000 0.036 0.000 1.274 285 F HN 0.657 nan 8.300 nan 0.000 0.440 286 A N 2.216 125.160 122.820 0.205 0.000 2.536 286 A HA 0.525 4.844 4.320 -0.001 0.000 0.234 286 A C -2.364 175.309 177.584 0.148 0.000 1.076 286 A CA -0.711 51.390 52.037 0.107 0.000 0.769 286 A CB -0.815 18.249 19.000 0.106 0.000 1.020 286 A HN 0.630 nan 8.150 nan 0.000 0.508 287 P HA 0.344 nan 4.420 nan 0.000 0.279 287 P C -0.548 176.811 177.300 0.100 0.000 1.239 287 P CA 0.030 63.167 63.100 0.061 0.000 0.789 287 P CB 0.985 32.685 31.700 -0.001 0.000 0.933 288 T N 0.091 114.720 114.554 0.125 0.000 2.840 288 T HA 0.535 4.885 4.350 -0.001 0.000 0.287 288 T C -0.031 174.716 174.700 0.079 0.000 0.991 288 T CA -0.757 61.400 62.100 0.095 0.000 0.964 288 T CB 0.197 69.124 68.868 0.098 0.000 0.954 288 T HN 0.186 nan 8.240 nan 0.000 0.438 289 I N 4.711 125.314 120.570 0.055 0.000 2.329 289 I HA 0.168 4.337 4.170 -0.001 0.000 0.295 289 I C 1.708 177.865 176.117 0.065 0.000 1.109 289 I CA -0.390 60.941 61.300 0.050 0.000 1.297 289 I CB 0.974 38.987 38.000 0.022 0.000 1.433 289 I HN 0.960 nan 8.210 nan 0.000 0.509 290 T N 3.573 118.186 114.554 0.098 0.000 3.144 290 T HA 0.187 4.536 4.350 -0.001 0.000 0.249 290 T C -0.071 174.761 174.700 0.220 0.000 1.089 290 T CA -0.085 62.088 62.100 0.122 0.000 0.989 290 T CB -0.094 68.837 68.868 0.104 0.000 0.992 290 T HN 0.315 nan 8.240 nan 0.000 0.540 291 F N 0.256 120.212 119.950 0.010 0.000 2.660 291 F HA 0.573 5.099 4.527 -0.001 0.000 0.320 291 F C -2.666 173.137 175.800 0.005 0.000 1.099 291 F CA -1.763 56.240 58.000 0.006 0.000 1.061 291 F CB 1.394 40.397 39.000 0.006 0.000 1.300 291 F HN 0.042 nan 8.300 nan 0.000 0.479 292 L N 5.718 126.481 121.223 -0.767 0.000 2.661 292 L HA 0.529 4.869 4.340 -0.001 0.000 0.263 292 L C -1.430 175.013 176.870 -0.712 0.000 0.956 292 L CA 0.108 54.589 54.840 -0.599 0.000 0.918 292 L CB 1.648 43.552 42.059 -0.259 0.000 1.280 292 L HN 0.763 nan 8.230 nan 0.000 0.416 293 E N 1.422 121.171 120.200 -0.751 0.000 2.370 293 E HA 0.560 4.909 4.350 -0.001 0.000 0.259 293 E C -0.808 175.673 176.600 -0.199 0.000 0.947 293 E CA -1.033 55.100 56.400 -0.445 0.000 0.809 293 E CB 2.212 31.679 29.700 -0.388 0.000 1.300 293 E HN 0.568 nan 8.360 nan 0.000 0.419 294 S N 1.978 117.616 115.700 -0.102 0.000 2.572 294 S HA 0.156 4.625 4.470 -0.001 0.000 0.279 294 S C -2.131 172.450 174.600 -0.032 0.000 1.341 294 S CA -1.045 57.123 58.200 -0.053 0.000 1.043 294 S CB 0.307 63.492 63.200 -0.025 0.000 0.887 294 S HN 0.280 nan 8.310 nan 0.000 0.516 295 P HA 0.084 nan 4.420 nan 0.000 0.265 295 P C -0.261 177.039 177.300 -0.000 0.000 1.193 295 P CA -0.140 62.952 63.100 -0.013 0.000 0.765 295 P CB 0.114 31.806 31.700 -0.014 0.000 0.823 296 T N -0.939 113.615 114.554 0.000 0.000 2.950 296 T HA 0.667 5.016 4.350 -0.001 0.000 0.288 296 T C 0.008 174.688 174.700 -0.033 0.000 1.035 296 T CA -0.693 61.405 62.100 -0.003 0.000 1.028 296 T CB 1.428 70.301 68.868 0.008 0.000 1.109 296 T HN 0.553 nan 8.240 nan 0.000 0.514 297 S N 0.015 115.674 115.700 -0.069 0.000 2.661 297 S HA 0.766 5.235 4.470 -0.001 0.000 0.285 297 S C -1.928 172.467 174.600 -0.341 0.000 1.138 297 S CA -0.791 57.307 58.200 -0.171 0.000 0.855 297 S CB 1.989 65.112 63.200 -0.128 0.000 1.136 297 S HN 0.793 nan 8.310 nan 0.000 0.484 298 D N -0.337 119.730 120.400 -0.554 0.000 2.859 298 D HA 0.511 5.150 4.640 -0.001 0.000 0.223 298 D C -1.874 173.841 176.300 -0.974 0.000 1.218 298 D CA -0.183 53.404 54.000 -0.687 0.000 0.850 298 D CB 1.552 42.106 40.800 -0.410 0.000 1.656 298 D HN 0.717 nan 8.370 nan 0.000 0.484 299 H N 1.168 120.030 119.070 -0.348 0.000 2.646 299 H HA 0.429 4.984 4.556 -0.001 0.000 0.328 299 H C -0.547 174.637 175.328 -0.241 0.000 0.998 299 H CA -0.709 55.199 56.048 -0.234 0.000 1.225 299 H CB 0.949 30.725 29.762 0.024 0.000 1.457 299 H HN 0.230 nan 8.280 nan 0.000 0.505 300 H N 2.454 121.571 119.070 0.077 0.000 2.466 300 H HA 0.140 4.695 4.556 -0.001 0.000 0.338 300 H C -0.895 174.439 175.328 0.010 0.000 1.091 300 H CA -0.758 55.339 56.048 0.081 0.000 1.207 300 H CB 0.999 30.767 29.762 0.011 0.000 1.466 300 H HN 0.639 nan 8.280 nan 0.000 0.493 301 W N 1.838 123.226 121.300 0.146 0.000 2.689 301 W HA 0.446 5.105 4.660 -0.002 0.000 0.340 301 W C -0.179 176.403 176.519 0.105 0.000 1.060 301 W CA -0.592 56.840 57.345 0.145 0.000 1.218 301 W CB 1.598 31.190 29.460 0.221 0.000 1.410 301 W HN 0.588 nan 8.180 nan 0.000 0.528 302 c N 4.743 123.536 118.600 0.323 0.000 2.535 302 c HA 0.704 5.273 4.570 -0.001 0.000 0.319 302 c C -0.608 173.606 174.090 0.207 0.000 1.171 302 c CA -0.848 55.602 56.329 0.202 0.000 1.394 302 c CB -0.403 42.190 42.510 0.139 0.000 1.990 302 c HN 0.636 nan 8.230 nan 0.000 0.466 303 I N 7.655 128.310 120.570 0.143 0.000 2.287 303 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 303 I C -1.791 174.483 176.117 0.262 0.000 1.069 303 I CA -1.565 59.834 61.300 0.165 0.000 1.237 303 I CB 1.281 39.296 38.000 0.024 0.000 1.418 303 I HN 0.576 nan 8.210 nan 0.000 0.481 304 P HA 0.241 nan 4.420 nan 0.000 0.275 304 P C -0.977 176.522 177.300 0.332 0.000 1.227 304 P CA 0.165 63.372 63.100 0.179 0.000 0.781 304 P CB 0.741 32.515 31.700 0.123 0.000 0.906 305 F N -1.593 118.497 119.950 0.233 0.000 2.741 305 F HA 0.765 5.291 4.527 -0.001 0.000 0.313 305 F C -1.545 174.373 175.800 0.197 0.000 1.153 305 F CA -0.924 57.203 58.000 0.212 0.000 0.931 305 F CB 0.849 39.990 39.000 0.235 0.000 1.335 305 F HN 0.141 nan 8.300 nan 0.000 0.460 306 T N 1.653 116.534 114.554 0.544 0.000 2.971 306 T HA 0.686 5.035 4.350 -0.001 0.000 0.304 306 T C -1.530 173.356 174.700 0.310 0.000 1.038 306 T CA -0.591 61.721 62.100 0.354 0.000 1.007 306 T CB 1.878 70.899 68.868 0.256 0.000 1.055 306 T HN 0.667 nan 8.240 nan 0.000 0.451 307 V N 3.108 123.175 119.914 0.256 0.000 2.962 307 V HA 0.654 4.773 4.120 -0.001 0.000 0.313 307 V C -0.712 175.457 176.094 0.126 0.000 1.099 307 V CA -0.996 61.405 62.300 0.168 0.000 0.971 307 V CB 2.463 34.378 31.823 0.153 0.000 1.028 307 V HN 0.729 nan 8.190 nan 0.000 0.430 308 K N 1.510 121.962 120.400 0.086 0.000 2.427 308 K HA 0.820 5.139 4.320 -0.001 0.000 0.252 308 K C -0.355 176.295 176.600 0.083 0.000 0.931 308 K CA -0.570 55.743 56.287 0.044 0.000 0.793 308 K CB 2.503 35.010 32.500 0.011 0.000 1.211 308 K HN 1.047 nan 8.250 nan 0.000 0.426 309 G N 1.346 110.208 108.800 0.103 0.000 2.466 309 G HA2 0.291 4.250 3.960 -0.001 0.000 0.291 309 G HA3 0.291 4.250 3.960 -0.001 0.000 0.291 309 G C -1.826 173.144 174.900 0.116 0.000 1.460 309 G CA -0.571 44.593 45.100 0.107 0.000 0.791 309 G HN 0.452 nan 8.290 nan 0.000 0.505 310 N N 1.248 119.991 118.700 0.070 0.000 2.752 310 N HA 0.312 5.051 4.740 -0.001 0.000 0.268 310 N C -2.853 172.598 175.510 -0.099 0.000 1.190 310 N CA -0.594 52.489 53.050 0.056 0.000 0.897 310 N CB 3.237 41.794 38.487 0.116 0.000 1.515 310 N HN 0.408 nan 8.380 nan 0.000 0.567 311 P HA -0.012 nan 4.420 nan 0.000 0.271 311 P C -0.052 177.253 177.300 0.007 0.000 1.238 311 P CA -0.180 62.892 63.100 -0.047 0.000 0.794 311 P CB 1.167 32.814 31.700 -0.088 0.000 0.959 312 K N 1.418 121.855 120.400 0.062 0.000 2.550 312 K HA 0.009 4.328 4.320 -0.001 0.000 0.280 312 K C -1.980 174.593 176.600 -0.046 0.000 0.987 312 K CA -0.776 55.543 56.287 0.053 0.000 1.048 312 K CB -0.443 31.965 32.500 -0.154 0.000 0.879 312 K HN 0.307 nan 8.250 nan 0.000 0.491 313 P HA 0.121 nan 4.420 nan 0.000 0.285 313 P C -1.354 175.881 177.300 -0.108 0.000 1.259 313 P CA -0.456 62.607 63.100 -0.062 0.000 0.794 313 P CB 1.310 32.998 31.700 -0.021 0.000 0.940 314 A N 4.884 127.647 122.820 -0.095 0.000 2.444 314 A HA 0.310 4.629 4.320 -0.001 0.000 0.273 314 A C 0.214 177.730 177.584 -0.113 0.000 1.136 314 A CA -0.293 51.688 52.037 -0.093 0.000 0.799 314 A CB -0.689 18.269 19.000 -0.070 0.000 1.081 314 A HN 0.533 nan 8.150 nan 0.000 0.509 315 L N 2.737 123.884 121.223 -0.126 0.000 2.264 315 L HA 0.464 4.804 4.340 -0.001 0.000 0.289 315 L C 0.111 176.885 176.870 -0.160 0.000 1.044 315 L CA -0.500 54.219 54.840 -0.202 0.000 0.807 315 L CB 1.200 43.123 42.059 -0.226 0.000 1.192 315 L HN 0.831 nan 8.230 nan 0.000 0.425 316 Q N 2.751 122.418 119.800 -0.221 0.000 2.353 316 Q HA 0.458 4.798 4.340 -0.001 0.000 0.268 316 Q C -1.804 174.055 176.000 -0.235 0.000 1.045 316 Q CA -0.303 55.406 55.803 -0.157 0.000 0.811 316 Q CB 1.689 30.353 28.738 -0.124 0.000 1.305 316 Q HN 0.374 nan 8.270 nan 0.000 0.447 317 W N 3.364 124.575 121.300 -0.148 0.000 2.639 317 W HA 0.704 5.362 4.660 -0.002 0.000 0.347 317 W C -0.944 175.452 176.519 -0.206 0.000 1.067 317 W CA -0.335 57.005 57.345 -0.009 0.000 1.218 317 W CB 1.214 30.727 29.460 0.088 0.000 1.393 317 W HN 0.501 nan 8.180 nan 0.000 0.557 318 F N 1.409 121.584 119.950 0.376 0.000 2.588 318 F HA 0.384 4.911 4.527 -0.001 0.000 0.314 318 F C -0.961 174.996 175.800 0.262 0.000 1.069 318 F CA -1.446 56.697 58.000 0.239 0.000 0.931 318 F CB 1.526 40.596 39.000 0.116 0.000 1.260 318 F HN 0.164 nan 8.300 nan 0.000 0.465 319 Y N 2.439 122.838 120.300 0.166 0.000 2.338 319 Y HA 0.395 4.944 4.550 -0.002 0.000 0.333 319 Y C -0.157 175.720 175.900 -0.039 0.000 0.968 319 Y CA -1.511 56.519 58.100 -0.117 0.000 1.123 319 Y CB 0.936 39.252 38.460 -0.240 0.000 1.165 319 Y HN 0.661 nan 8.280 nan 0.000 0.452 320 N N 4.487 122.824 118.700 -0.605 0.000 2.699 320 N HA -0.203 4.536 4.740 -0.001 0.000 0.256 320 N C 1.038 176.446 175.510 -0.171 0.000 0.993 320 N CA 1.816 54.593 53.050 -0.455 0.000 0.759 320 N CB -1.127 36.956 38.487 -0.674 0.000 0.906 320 N HN 1.408 nan 8.380 nan 0.000 0.541 321 G N -2.426 106.341 108.800 -0.055 0.000 2.284 321 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.261 321 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.261 321 G C 0.265 175.251 174.900 0.143 0.000 0.997 321 G CA 0.894 45.995 45.100 0.003 0.000 0.621 321 G HN 1.255 nan 8.290 nan 0.000 0.534 322 A N 0.814 123.746 122.820 0.186 0.000 2.312 322 A HA 0.754 5.073 4.320 -0.001 0.000 0.326 322 A C 0.865 178.635 177.584 0.311 0.000 1.172 322 A CA -0.245 51.938 52.037 0.244 0.000 0.821 322 A CB 0.460 19.549 19.000 0.147 0.000 1.166 322 A HN 1.573 nan 8.150 nan 0.000 0.493 323 I N 0.283 120.981 120.570 0.215 0.000 2.880 323 I HA 0.155 4.324 4.170 -0.001 0.000 0.296 323 I C -0.567 175.514 176.117 -0.061 0.000 1.220 323 I CA -0.005 61.184 61.300 -0.185 0.000 1.435 323 I CB 0.131 38.023 38.000 -0.180 0.000 1.339 323 I HN 0.485 nan 8.210 nan 0.000 0.583 324 L N 6.786 127.946 121.223 -0.105 0.000 2.277 324 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 324 L C -0.535 176.330 176.870 -0.009 0.000 1.028 324 L CA -0.177 54.681 54.840 0.030 0.000 0.835 324 L CB 0.468 42.621 42.059 0.157 0.000 1.215 324 L HN 0.552 nan 8.230 nan 0.000 0.425 325 N N 4.643 123.338 118.700 -0.009 0.000 2.411 325 N HA 0.132 4.871 4.740 -0.001 0.000 0.259 325 N C -0.414 175.093 175.510 -0.005 0.000 1.103 325 N CA -0.159 52.883 53.050 -0.013 0.000 0.954 325 N CB 0.859 39.340 38.487 -0.010 0.000 1.085 325 N HN 0.604 nan 8.380 nan 0.000 0.485 326 E N 0.660 120.858 120.200 -0.003 0.000 2.415 326 E HA 0.138 4.488 4.350 -0.001 0.000 0.262 326 E C 0.216 176.802 176.600 -0.023 0.000 1.038 326 E CA 0.215 56.608 56.400 -0.012 0.000 0.921 326 E CB 0.663 30.363 29.700 -0.000 0.000 0.950 326 E HN 0.686 nan 8.360 nan 0.000 0.438 327 S N 0.390 116.068 115.700 -0.037 0.000 2.790 327 S HA 0.206 4.675 4.470 -0.001 0.000 0.292 327 S C 0.415 174.939 174.600 -0.128 0.000 1.197 327 S CA -0.768 57.393 58.200 -0.065 0.000 0.851 327 S CB 0.852 64.038 63.200 -0.022 0.000 1.217 327 S HN 0.554 nan 8.310 nan 0.000 0.526 328 K N -0.370 119.878 120.400 -0.253 0.000 2.442 328 K HA 0.057 4.376 4.320 -0.001 0.000 0.198 328 K C 0.697 177.042 176.600 -0.426 0.000 1.042 328 K CA 1.441 57.506 56.287 -0.370 0.000 0.958 328 K CB -0.633 31.570 32.500 -0.494 0.000 0.766 328 K HN 0.609 nan 8.250 nan 0.000 0.474 329 Y N 0.478 120.746 120.300 -0.055 0.000 2.462 329 Y HA 0.420 4.970 4.550 -0.001 0.000 0.253 329 Y C 0.329 176.175 175.900 -0.089 0.000 1.095 329 Y CA -0.661 57.401 58.100 -0.064 0.000 1.283 329 Y CB 0.782 39.193 38.460 -0.082 0.000 1.138 329 Y HN -0.102 nan 8.280 nan 0.000 0.522 330 I N 1.098 121.682 120.570 0.024 0.000 2.571 330 I HA 0.397 4.567 4.170 -0.001 0.000 0.286 330 I C -1.172 174.899 176.117 -0.077 0.000 1.134 330 I CA -0.764 60.503 61.300 -0.056 0.000 1.052 330 I CB 1.755 39.704 38.000 -0.084 0.000 1.237 330 I HN 0.071 nan 8.210 nan 0.000 0.435 331 C N 1.298 120.542 119.300 -0.093 0.000 3.311 331 C HA 0.710 5.170 4.460 -0.001 0.000 0.325 331 C C -0.065 174.891 174.990 -0.057 0.000 1.352 331 C CA -0.630 58.347 59.018 -0.069 0.000 1.308 331 C CB 1.426 29.139 27.740 -0.045 0.000 1.619 331 C HN 0.683 nan 8.230 nan 0.000 0.469 332 T N 3.048 117.617 114.554 0.026 0.000 2.856 332 T HA 0.545 4.895 4.350 -0.001 0.000 0.292 332 T C -0.401 174.340 174.700 0.067 0.000 0.980 332 T CA -0.174 62.017 62.100 0.152 0.000 1.091 332 T CB 0.410 69.483 68.868 0.341 0.000 0.936 332 T HN 0.678 nan 8.240 nan 0.000 0.503 333 K N 2.952 123.348 120.400 -0.007 0.000 2.471 333 K HA 0.430 4.749 4.320 -0.001 0.000 0.252 333 K C -1.032 175.370 176.600 -0.331 0.000 0.938 333 K CA -0.820 55.354 56.287 -0.188 0.000 0.796 333 K CB 2.271 34.578 32.500 -0.321 0.000 1.161 333 K HN 0.370 nan 8.250 nan 0.000 0.425 334 I N 4.091 124.543 120.570 -0.197 0.000 2.297 334 I HA 0.180 4.349 4.170 -0.001 0.000 0.291 334 I C 1.163 177.194 176.117 -0.144 0.000 1.033 334 I CA -0.196 61.022 61.300 -0.138 0.000 1.253 334 I CB 0.383 38.379 38.000 -0.006 0.000 1.396 334 I HN 0.653 nan 8.210 nan 0.000 0.476 335 H N 4.164 123.244 119.070 0.016 0.000 2.418 335 H HA 0.230 4.785 4.556 -0.001 0.000 0.300 335 H C 0.019 175.378 175.328 0.052 0.000 1.041 335 H CA 0.444 56.503 56.048 0.017 0.000 1.364 335 H CB 0.789 30.543 29.762 -0.014 0.000 1.439 335 H HN 0.288 nan 8.280 nan 0.000 0.540 336 V N 2.002 122.051 119.914 0.224 0.000 2.487 336 V HA 0.272 4.391 4.120 -0.001 0.000 0.298 336 V C -0.386 175.871 176.094 0.271 0.000 1.028 336 V CA -0.788 61.643 62.300 0.218 0.000 0.860 336 V CB 1.728 33.665 31.823 0.190 0.000 0.991 336 V HN 0.253 nan 8.190 nan 0.000 0.427 337 T N 2.121 116.789 114.554 0.191 0.000 2.829 337 T HA 0.484 4.833 4.350 -0.001 0.000 0.280 337 T C 0.119 174.856 174.700 0.061 0.000 0.999 337 T CA -0.624 61.568 62.100 0.154 0.000 0.983 337 T CB 2.491 71.457 68.868 0.163 0.000 0.968 337 T HN 0.562 nan 8.240 nan 0.000 0.446 338 N N 0.502 119.183 118.700 -0.032 0.000 2.137 338 N HA 0.232 4.972 4.740 -0.001 0.000 0.170 338 N C 0.528 175.949 175.510 -0.147 0.000 1.308 338 N CA 0.178 53.224 53.050 -0.006 0.000 1.065 338 N CB 0.446 38.978 38.487 0.075 0.000 1.282 338 N HN 0.689 nan 8.380 nan 0.000 0.393 339 H N -1.628 117.345 119.070 -0.162 0.000 2.176 339 H HA 0.379 4.934 4.556 -0.001 0.000 0.228 339 H C 0.788 175.957 175.328 -0.265 0.000 0.879 339 H CA 0.947 56.916 56.048 -0.131 0.000 1.027 339 H CB 0.366 30.088 29.762 -0.066 0.000 1.356 339 H HN 0.308 nan 8.280 nan 0.000 0.425 340 T N -0.485 113.975 114.554 -0.156 0.000 2.971 340 T HA 0.147 4.496 4.350 -0.001 0.000 0.252 340 T C 0.411 174.803 174.700 -0.514 0.000 1.022 340 T CA -0.064 61.872 62.100 -0.273 0.000 0.980 340 T CB 0.858 69.680 68.868 -0.077 0.000 1.044 340 T HN 0.124 nan 8.240 nan 0.000 0.501 341 E N 1.456 121.371 120.200 -0.475 0.000 2.089 341 E HA 0.298 4.648 4.350 -0.001 0.000 0.284 341 E C -1.515 174.675 176.600 -0.683 0.000 1.023 341 E CA -0.443 55.684 56.400 -0.456 0.000 0.819 341 E CB 0.492 30.075 29.700 -0.196 0.000 1.076 341 E HN 0.327 nan 8.360 nan 0.000 0.396 342 Y N 1.973 122.108 120.300 -0.274 0.000 2.334 342 Y HA 0.261 4.810 4.550 -0.000 0.000 0.336 342 Y C -0.522 175.197 175.900 -0.301 0.000 0.960 342 Y CA -0.854 57.124 58.100 -0.203 0.000 1.164 342 Y CB 1.002 39.467 38.460 0.008 0.000 1.155 342 Y HN 0.468 nan 8.280 nan 0.000 0.478 343 H N 1.443 120.609 119.070 0.160 0.000 2.541 343 H HA 0.704 5.259 4.556 -0.001 0.000 0.316 343 H C 0.402 175.597 175.328 -0.222 0.000 1.043 343 H CA -0.432 55.605 56.048 -0.019 0.000 1.232 343 H CB 1.327 31.094 29.762 0.008 0.000 1.406 343 H HN 0.892 nan 8.280 nan 0.000 0.469 344 G N 0.752 109.130 108.800 -0.703 0.000 3.058 344 G HA2 0.564 4.523 3.960 -0.001 0.000 0.282 344 G HA3 0.564 4.523 3.960 -0.001 0.000 0.282 344 G C -1.312 172.992 174.900 -0.994 0.000 1.248 344 G CA -0.541 44.029 45.100 -0.883 0.000 0.822 344 G HN 0.701 nan 8.290 nan 0.000 0.579 345 c N -1.240 117.031 118.600 -0.549 0.000 3.170 345 c HA 0.622 5.191 4.570 -0.001 0.000 0.319 345 c C -0.933 173.274 174.090 0.196 0.000 1.260 345 c CA -0.642 55.648 56.329 -0.066 0.000 1.374 345 c CB 1.153 43.689 42.510 0.042 0.000 1.739 345 c HN 0.808 nan 8.230 nan 0.000 0.479 346 L N 2.719 124.017 121.223 0.125 0.000 2.257 346 L HA 0.510 4.849 4.340 -0.001 0.000 0.290 346 L C 0.014 176.788 176.870 -0.160 0.000 1.044 346 L CA 0.561 55.243 54.840 -0.263 0.000 0.810 346 L CB 0.644 42.026 42.059 -1.128 0.000 1.193 346 L HN 0.794 nan 8.230 nan 0.000 0.425 347 Q N 4.096 123.837 119.800 -0.099 0.000 2.257 347 Q HA 0.587 4.927 4.340 -0.001 0.000 0.255 347 Q C -1.698 174.268 176.000 -0.056 0.000 0.920 347 Q CA -0.694 55.092 55.803 -0.027 0.000 0.927 347 Q CB 1.246 29.990 28.738 0.010 0.000 1.229 347 Q HN 0.728 nan 8.270 nan 0.000 0.433 348 L N 3.727 124.943 121.223 -0.011 0.000 2.333 348 L HA 0.407 4.746 4.340 -0.001 0.000 0.280 348 L C -0.968 175.955 176.870 0.088 0.000 1.004 348 L CA -0.536 54.258 54.840 -0.077 0.000 0.820 348 L CB 1.887 43.728 42.059 -0.363 0.000 1.247 348 L HN 0.562 nan 8.230 nan 0.000 0.416 349 D N 3.580 124.052 120.400 0.120 0.000 2.232 349 D HA 0.217 4.856 4.640 -0.001 0.000 0.242 349 D C -0.067 176.292 176.300 0.098 0.000 1.093 349 D CA -0.141 54.009 54.000 0.250 0.000 0.845 349 D CB 0.933 41.917 40.800 0.306 0.000 1.124 349 D HN 0.418 nan 8.370 nan 0.000 0.467 350 N N 2.007 120.758 118.700 0.084 0.000 2.678 350 N HA -0.119 4.620 4.740 -0.001 0.000 0.268 350 N C -2.288 173.172 175.510 -0.082 0.000 1.010 350 N CA 0.291 53.368 53.050 0.046 0.000 0.784 350 N CB -0.743 37.750 38.487 0.009 0.000 0.905 350 N HN 0.378 nan 8.380 nan 0.000 0.552 351 P HA 0.215 nan 4.420 nan 0.000 0.276 351 P C 0.355 177.450 177.300 -0.341 0.000 1.244 351 P CA -0.087 62.756 63.100 -0.428 0.000 0.801 351 P CB 1.103 32.258 31.700 -0.909 0.000 1.006 352 T N -3.092 111.246 114.554 -0.361 0.000 2.804 352 T HA 0.264 4.614 4.350 -0.001 0.000 0.272 352 T C 1.550 176.053 174.700 -0.327 0.000 0.986 352 T CA -0.415 61.498 62.100 -0.311 0.000 0.999 352 T CB 0.113 68.740 68.868 -0.402 0.000 1.307 352 T HN 0.560 nan 8.240 nan 0.000 0.586 353 H N -0.147 118.760 119.070 -0.273 0.000 2.545 353 H HA 0.058 4.613 4.556 -0.001 0.000 0.282 353 H C 1.341 176.559 175.328 -0.185 0.000 1.020 353 H CA 0.581 56.483 56.048 -0.244 0.000 1.243 353 H CB -0.463 29.052 29.762 -0.412 0.000 1.377 353 H HN 0.256 nan 8.280 nan 0.000 0.581 354 M N 1.317 120.443 119.600 -0.789 0.000 2.557 354 M HA -0.043 4.436 4.480 -0.001 0.000 0.259 354 M C 0.504 176.708 176.300 -0.160 0.000 1.086 354 M CA 0.646 55.686 55.300 -0.433 0.000 1.096 354 M CB -0.852 31.450 32.600 -0.498 0.000 1.424 354 M HN 0.354 nan 8.290 nan 0.000 0.488 355 N N -0.045 118.564 118.700 -0.151 0.000 2.280 355 N HA 0.027 4.766 4.740 -0.001 0.000 0.192 355 N C -0.324 175.435 175.510 0.415 0.000 1.109 355 N CA -0.153 52.850 53.050 -0.079 0.000 0.855 355 N CB 0.176 38.436 38.487 -0.379 0.000 0.974 355 N HN 0.171 nan 8.380 nan 0.000 0.482 356 N N 1.067 119.999 118.700 0.387 0.000 2.492 356 N HA 0.398 5.137 4.740 -0.001 0.000 0.262 356 N C 0.627 176.430 175.510 0.488 0.000 1.202 356 N CA 0.557 53.849 53.050 0.404 0.000 0.926 356 N CB 1.133 39.814 38.487 0.323 0.000 1.078 356 N HN 0.307 nan 8.380 nan 0.000 0.454 357 G N 0.784 109.849 108.800 0.441 0.000 2.345 357 G HA2 0.028 3.987 3.960 -0.001 0.000 0.285 357 G HA3 0.028 3.987 3.960 -0.001 0.000 0.285 357 G C -2.014 173.006 174.900 0.200 0.000 1.297 357 G CA -0.771 44.484 45.100 0.258 0.000 0.875 357 G HN 0.414 nan 8.290 nan 0.000 0.506 358 D N 0.577 120.951 120.400 -0.044 0.000 2.280 358 D HA 0.468 5.107 4.640 -0.001 0.000 0.236 358 D C -1.051 175.269 176.300 0.034 0.000 1.082 358 D CA 0.257 54.292 54.000 0.059 0.000 0.834 358 D CB 1.520 42.319 40.800 -0.002 0.000 1.100 358 D HN 0.216 nan 8.370 nan 0.000 0.486 359 Y N 0.821 121.299 120.300 0.296 0.000 2.331 359 Y HA 0.225 4.774 4.550 -0.002 0.000 0.338 359 Y C 0.748 176.893 175.900 0.407 0.000 0.992 359 Y CA -0.422 57.941 58.100 0.439 0.000 1.121 359 Y CB 1.832 40.596 38.460 0.508 0.000 1.184 359 Y HN 0.045 nan 8.280 nan 0.000 0.469 360 T N 5.334 120.195 114.554 0.511 0.000 2.779 360 T HA 0.415 4.764 4.350 -0.001 0.000 0.280 360 T C -1.135 173.687 174.700 0.203 0.000 0.987 360 T CA -0.552 61.723 62.100 0.290 0.000 0.966 360 T CB 0.772 69.730 68.868 0.149 0.000 0.933 360 T HN 0.353 nan 8.240 nan 0.000 0.442 361 L N 5.000 126.120 121.223 -0.172 0.000 2.295 361 L HA 0.645 4.985 4.340 -0.001 0.000 0.285 361 L C -1.056 175.622 176.870 -0.321 0.000 1.035 361 L CA -0.479 53.968 54.840 -0.655 0.000 0.806 361 L CB 0.599 41.937 42.059 -1.203 0.000 1.214 361 L HN 0.611 nan 8.230 nan 0.000 0.426 362 I N 5.617 126.042 120.570 -0.241 0.000 2.411 362 I HA 0.443 4.612 4.170 -0.001 0.000 0.284 362 I C -0.248 175.765 176.117 -0.173 0.000 1.012 362 I CA -0.641 60.592 61.300 -0.112 0.000 1.119 362 I CB 1.644 39.686 38.000 0.071 0.000 1.261 362 I HN 0.796 nan 8.210 nan 0.000 0.448 363 A N 7.261 129.978 122.820 -0.172 0.000 2.252 363 A HA 0.506 4.826 4.320 -0.001 0.000 0.309 363 A C -0.236 177.298 177.584 -0.083 0.000 1.285 363 A CA -0.442 51.503 52.037 -0.153 0.000 0.900 363 A CB 0.510 19.422 19.000 -0.146 0.000 1.157 363 A HN 0.728 nan 8.150 nan 0.000 0.536 364 K N 1.564 121.920 120.400 -0.072 0.000 2.166 364 K HA 0.538 4.857 4.320 -0.001 0.000 0.245 364 K C -0.651 175.916 176.600 -0.054 0.000 0.967 364 K CA -0.585 55.674 56.287 -0.047 0.000 0.863 364 K CB 1.107 33.587 32.500 -0.035 0.000 1.107 364 K HN 0.801 nan 8.250 nan 0.000 0.436 365 N N -0.114 118.556 118.700 -0.051 0.000 2.853 365 N HA 0.148 4.887 4.740 -0.001 0.000 0.258 365 N C -0.402 175.045 175.510 -0.105 0.000 1.444 365 N CA -0.346 52.645 53.050 -0.098 0.000 0.837 365 N CB 1.503 39.940 38.487 -0.084 0.000 1.489 365 N HN 0.429 nan 8.380 nan 0.000 0.529 366 E N -0.423 119.640 120.200 -0.228 0.000 2.107 366 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 366 E C 0.842 177.467 176.600 0.040 0.000 0.982 366 E CA 1.508 57.816 56.400 -0.153 0.000 0.809 366 E CB -0.157 29.377 29.700 -0.276 0.000 0.756 366 E HN 0.524 nan 8.360 nan 0.000 0.459 367 Y N -0.865 119.439 120.300 0.006 0.000 2.206 367 Y HA 0.322 4.871 4.550 -0.001 0.000 0.292 367 Y C 1.463 177.364 175.900 0.002 0.000 1.123 367 Y CA 0.836 58.939 58.100 0.005 0.000 1.142 367 Y CB -0.584 37.880 38.460 0.007 0.000 1.006 367 Y HN 0.014 nan 8.280 nan 0.000 0.518 368 G N -0.726 108.165 108.800 0.152 0.000 2.561 368 G HA2 0.518 4.477 3.960 -0.001 0.000 0.310 368 G HA3 0.518 4.477 3.960 -0.001 0.000 0.310 368 G C -1.586 173.335 174.900 0.036 0.000 1.292 368 G CA -0.896 44.251 45.100 0.079 0.000 0.811 368 G HN 0.065 nan 8.290 nan 0.000 0.482 369 K N -0.154 120.258 120.400 0.019 0.000 2.502 369 K HA 0.686 5.005 4.320 -0.001 0.000 0.257 369 K C -2.251 174.341 176.600 -0.013 0.000 0.938 369 K CA -0.788 55.496 56.287 -0.004 0.000 0.819 369 K CB 2.960 35.455 32.500 -0.010 0.000 1.333 369 K HN 0.434 nan 8.250 nan 0.000 0.434 370 D N 0.678 121.060 120.400 -0.030 0.000 2.419 370 D HA 0.398 5.037 4.640 -0.001 0.000 0.234 370 D C -1.265 174.997 176.300 -0.064 0.000 1.014 370 D CA -0.242 53.736 54.000 -0.037 0.000 0.919 370 D CB 2.060 42.842 40.800 -0.030 0.000 1.366 370 D HN 0.562 nan 8.370 nan 0.000 0.490 371 E N 0.943 121.107 120.200 -0.060 0.000 2.317 371 E HA 0.566 4.915 4.350 -0.001 0.000 0.270 371 E C -1.222 175.344 176.600 -0.055 0.000 0.885 371 E CA -0.874 55.482 56.400 -0.074 0.000 0.760 371 E CB 2.231 31.886 29.700 -0.075 0.000 1.227 371 E HN 0.100 nan 8.360 nan 0.000 0.434 372 K N 1.506 121.873 120.400 -0.056 0.000 2.572 372 K HA 0.179 4.498 4.320 -0.001 0.000 0.263 372 K C -1.908 174.704 176.600 0.019 0.000 0.932 372 K CA -0.540 55.740 56.287 -0.012 0.000 0.838 372 K CB 1.788 34.282 32.500 -0.009 0.000 1.366 372 K HN 0.491 nan 8.250 nan 0.000 0.425 373 Q N 4.061 123.900 119.800 0.065 0.000 2.423 373 Q HA 0.689 5.029 4.340 -0.001 0.000 0.278 373 Q C -1.290 174.808 176.000 0.164 0.000 1.097 373 Q CA -0.965 54.915 55.803 0.128 0.000 0.809 373 Q CB 2.059 30.851 28.738 0.090 0.000 1.391 373 Q HN 0.481 nan 8.270 nan 0.000 0.428 374 I N 1.300 122.018 120.570 0.246 0.000 2.894 374 I HA 0.386 4.555 4.170 -0.001 0.000 0.302 374 I C -1.313 174.957 176.117 0.255 0.000 1.188 374 I CA -0.431 61.008 61.300 0.232 0.000 1.014 374 I CB 2.678 40.836 38.000 0.264 0.000 1.242 374 I HN 0.848 nan 8.210 nan 0.000 0.430 375 S N 4.838 120.648 115.700 0.184 0.000 2.438 375 S HA 0.815 5.284 4.470 -0.001 0.000 0.293 375 S C -0.441 174.246 174.600 0.145 0.000 1.141 375 S CA -0.397 57.906 58.200 0.171 0.000 1.080 375 S CB 0.542 63.806 63.200 0.107 0.000 0.978 375 S HN 0.686 nan 8.310 nan 0.000 0.479 376 A N 4.125 127.047 122.820 0.171 0.000 2.330 376 A HA 0.615 4.934 4.320 -0.001 0.000 0.313 376 A C -1.002 176.418 177.584 -0.273 0.000 1.124 376 A CA -0.623 51.346 52.037 -0.114 0.000 0.774 376 A CB 0.676 19.541 19.000 -0.225 0.000 1.198 376 A HN 0.993 nan 8.150 nan 0.000 0.465 377 H N 1.867 120.622 119.070 -0.525 0.000 2.589 377 H HA 0.642 5.197 4.556 -0.001 0.000 0.335 377 H C -0.903 173.964 175.328 -0.768 0.000 1.019 377 H CA -0.612 55.183 56.048 -0.422 0.000 1.213 377 H CB 0.625 30.304 29.762 -0.138 0.000 1.472 377 H HN 0.452 nan 8.280 nan 0.000 0.508 378 F N 2.695 122.139 119.950 -0.843 0.000 2.553 378 F HA 0.331 4.857 4.527 -0.001 0.000 0.282 378 F C 0.447 175.714 175.800 -0.889 0.000 1.089 378 F CA -0.026 57.249 58.000 -1.209 0.000 1.411 378 F CB 0.666 39.019 39.000 -1.080 0.000 1.125 378 F HN 0.378 nan 8.300 nan 0.000 0.610 379 M N -0.305 118.930 119.600 -0.607 0.000 2.325 379 M HA 0.518 4.997 4.480 -0.001 0.000 0.285 379 M C -0.394 175.816 176.300 -0.149 0.000 1.119 379 M CA -0.622 54.514 55.300 -0.273 0.000 0.959 379 M CB 1.553 34.087 32.600 -0.111 0.000 1.737 379 M HN 0.096 nan 8.290 nan 0.000 0.486 380 G N 2.878 111.750 108.800 0.121 0.000 2.614 380 G HA2 0.053 4.012 3.960 -0.001 0.000 0.239 380 G HA3 0.053 4.012 3.960 -0.001 0.000 0.239 380 G C -0.743 174.255 174.900 0.163 0.000 1.240 380 G CA -0.338 44.949 45.100 0.312 0.000 0.842 380 G HN 0.783 nan 8.290 nan 0.000 0.584 381 W N 1.220 122.531 121.300 0.018 0.000 2.170 381 W HA 0.217 4.876 4.660 -0.001 0.000 0.342 381 W C -1.673 174.703 176.519 -0.237 0.000 1.294 381 W CA -1.148 56.074 57.345 -0.206 0.000 1.246 381 W CB 0.548 29.953 29.460 -0.092 0.000 1.156 381 W HN 0.289 nan 8.180 nan 0.000 0.572 382 P HA 0.068 nan 4.420 nan 0.000 0.266 382 P C 0.039 177.364 177.300 0.041 0.000 1.195 382 P CA 0.133 63.120 63.100 -0.189 0.000 0.768 382 P CB 0.302 31.835 31.700 -0.278 0.000 0.838 383 G N 1.955 110.772 108.800 0.028 0.000 2.544 383 G HA2 0.255 4.215 3.960 -0.001 0.000 0.242 383 G HA3 0.255 4.215 3.960 -0.001 0.000 0.242 383 G C 0.798 175.729 174.900 0.053 0.000 1.247 383 G CA -0.607 44.523 45.100 0.050 0.000 0.840 383 G HN 0.375 nan 8.290 nan 0.000 0.578 384 I N -0.027 120.572 120.570 0.049 0.000 4.236 384 I HA 0.399 4.568 4.170 -0.001 0.000 0.224 384 I C 0.588 176.721 176.117 0.027 0.000 0.995 384 I CA 0.504 61.829 61.300 0.041 0.000 1.505 384 I CB -0.810 37.209 38.000 0.032 0.000 1.378 384 I HN 0.549 nan 8.210 nan 0.000 0.438 385 D N 0.000 120.412 120.400 0.020 0.000 6.856 385 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 385 D CA 0.000 54.009 54.000 0.015 0.000 0.868 385 D CB 0.000 40.809 40.800 0.016 0.000 0.688 385 D HN 0.000 nan 8.370 nan 0.000 0.683