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 1jg5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PYLLISTQIR MEVGPTMVGD EHSDPELMQQ LGASKRRVLG NNFYEYYVND DATA SEQUENCE PPRIVLDKLE CRGFRVLSMT GVGQTLVWCL HKE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.256 177.300 -0.073 0.000 1.155 1 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Y N 0.303 120.751 120.300 0.247 0.000 2.568 2 Y HA 0.748 5.299 4.550 0.001 0.000 0.327 2 Y C 0.116 176.113 175.900 0.161 0.000 1.163 2 Y CA -0.906 57.354 58.100 0.267 0.000 1.219 2 Y CB 1.532 40.111 38.460 0.200 0.000 1.308 2 Y HN 0.298 nan 8.280 nan 0.000 0.503 3 L N 1.725 123.104 121.223 0.259 0.000 2.493 3 L HA 0.536 4.878 4.340 0.003 0.000 0.265 3 L C -1.820 175.096 176.870 0.076 0.000 0.954 3 L CA -0.471 54.378 54.840 0.015 0.000 0.844 3 L CB 1.815 43.641 42.059 -0.388 0.000 1.302 3 L HN 0.466 nan 8.230 nan 0.000 0.405 4 L N 6.119 127.379 121.223 0.062 0.000 2.325 4 L HA 0.678 5.020 4.340 0.003 0.000 0.281 4 L C -0.439 176.490 176.870 0.098 0.000 1.004 4 L CA -0.629 54.269 54.840 0.096 0.000 0.823 4 L CB 1.564 43.670 42.059 0.079 0.000 1.236 4 L HN 0.593 nan 8.230 nan 0.000 0.415 5 I N 0.789 121.456 120.570 0.162 0.000 2.892 5 I HA 0.920 5.092 4.170 0.003 0.000 0.306 5 I C -0.203 176.101 176.117 0.311 0.000 1.078 5 I CA -0.337 61.070 61.300 0.179 0.000 1.032 5 I CB 2.389 40.450 38.000 0.102 0.000 1.229 5 I HN 0.624 nan 8.210 nan 0.000 0.435 6 S N 2.403 118.271 115.700 0.279 0.000 2.656 6 S HA 0.832 5.304 4.470 0.003 0.000 0.273 6 S C -0.715 174.061 174.600 0.292 0.000 1.168 6 S CA -0.559 57.831 58.200 0.316 0.000 0.817 6 S CB 2.037 65.340 63.200 0.172 0.000 1.146 6 S HN 1.026 nan 8.310 nan 0.000 0.475 7 T N 0.576 115.297 114.554 0.279 0.000 2.886 7 T HA 0.436 4.788 4.350 0.003 0.000 0.330 7 T C -2.089 172.701 174.700 0.149 0.000 1.488 7 T CA -0.545 61.685 62.100 0.217 0.000 1.054 7 T CB 1.705 70.733 68.868 0.266 0.000 1.348 7 T HN 0.652 nan 8.240 nan 0.000 0.489 8 Q N 2.569 122.432 119.800 0.105 0.000 2.230 8 Q HA 0.471 4.813 4.340 0.003 0.000 0.248 8 Q C 0.562 176.605 176.000 0.072 0.000 0.915 8 Q CA -0.624 55.220 55.803 0.069 0.000 0.900 8 Q CB 1.302 30.070 28.738 0.049 0.000 1.229 8 Q HN 0.822 nan 8.270 nan 0.000 0.439 9 I N -0.881 119.722 120.570 0.054 0.000 2.836 9 I HA 0.196 4.367 4.170 0.003 0.000 0.285 9 I C 0.263 176.408 176.117 0.047 0.000 1.174 9 I CA -0.668 60.666 61.300 0.056 0.000 1.405 9 I CB 0.451 38.474 38.000 0.038 0.000 1.385 9 I HN 0.153 nan 8.210 nan 0.000 0.594 10 R N 5.491 126.019 120.500 0.047 0.000 2.643 10 R HA 0.149 4.491 4.340 0.003 0.000 0.270 10 R C 0.852 177.198 176.300 0.077 0.000 1.061 10 R CA -0.253 55.880 56.100 0.055 0.000 1.107 10 R CB 0.843 31.170 30.300 0.044 0.000 0.999 10 R HN 0.912 nan 8.270 nan 0.000 0.460 11 M N -0.139 119.518 119.600 0.096 0.000 2.595 11 M HA 0.105 4.586 4.480 0.003 0.000 0.248 11 M C 0.373 176.727 176.300 0.090 0.000 1.119 11 M CA 1.156 56.536 55.300 0.134 0.000 1.079 11 M CB 0.083 32.799 32.600 0.194 0.000 1.472 11 M HN 0.304 nan 8.290 nan 0.000 0.501 12 E N 1.639 121.878 120.200 0.064 0.000 2.347 12 E HA 0.019 4.370 4.350 0.003 0.000 0.196 12 E C 0.768 177.388 176.600 0.034 0.000 1.008 12 E CA 0.692 57.118 56.400 0.043 0.000 0.852 12 E CB 0.156 29.878 29.700 0.036 0.000 0.783 12 E HN 0.628 nan 8.360 nan 0.000 0.505 13 V N -3.728 116.212 119.914 0.042 0.000 3.126 13 V HA 0.843 4.965 4.120 0.003 0.000 0.314 13 V C 0.622 176.746 176.094 0.050 0.000 1.138 13 V CA -0.752 61.572 62.300 0.039 0.000 1.034 13 V CB 1.399 33.245 31.823 0.037 0.000 1.075 13 V HN -0.006 nan 8.190 nan 0.000 0.442 14 G N 0.507 109.338 108.800 0.052 0.000 2.509 14 G HA2 0.679 4.641 3.960 0.003 0.000 0.269 14 G HA3 0.679 4.641 3.960 0.003 0.000 0.269 14 G C -2.332 172.616 174.900 0.081 0.000 1.416 14 G CA -1.058 44.085 45.100 0.071 0.000 1.052 14 G HN 0.848 nan 8.290 nan 0.000 0.542 15 P HA 0.330 nan 4.420 nan 0.000 0.276 15 P C -0.917 176.474 177.300 0.152 0.000 1.261 15 P CA -0.068 63.133 63.100 0.168 0.000 0.800 15 P CB 1.303 33.162 31.700 0.264 0.000 1.066 16 T N 2.163 116.817 114.554 0.166 0.000 2.815 16 T HA 0.345 4.697 4.350 0.003 0.000 0.289 16 T C 0.191 174.998 174.700 0.178 0.000 1.000 16 T CA -0.519 61.665 62.100 0.140 0.000 0.958 16 T CB 0.384 69.290 68.868 0.062 0.000 0.944 16 T HN 0.217 nan 8.240 nan 0.000 0.442 17 M N 3.599 123.313 119.600 0.190 0.000 2.219 17 M HA 0.195 4.676 4.480 0.003 0.000 0.353 17 M C 1.150 177.549 176.300 0.165 0.000 1.304 17 M CA -0.335 55.090 55.300 0.209 0.000 1.115 17 M CB 0.120 32.833 32.600 0.189 0.000 1.664 17 M HN 0.524 nan 8.290 nan 0.000 0.459 18 V N -0.108 119.905 119.914 0.165 0.000 3.276 18 V HA 0.743 4.864 4.120 0.003 0.000 0.319 18 V C 0.362 176.502 176.094 0.076 0.000 1.476 18 V CA 0.229 62.580 62.300 0.085 0.000 1.097 18 V CB 0.148 31.984 31.823 0.023 0.000 0.988 18 V HN 0.961 nan 8.190 nan 0.000 0.473 19 G N 0.498 109.399 108.800 0.170 0.000 2.411 19 G HA2 0.509 4.470 3.960 0.003 0.000 0.295 19 G HA3 0.509 4.470 3.960 0.003 0.000 0.295 19 G C -1.868 173.206 174.900 0.291 0.000 1.542 19 G CA -0.048 45.152 45.100 0.168 0.000 0.814 19 G HN 0.480 nan 8.290 nan 0.000 0.557 20 D N -1.229 119.313 120.400 0.237 0.000 2.478 20 D HA 0.384 5.026 4.640 0.003 0.000 0.263 20 D C 1.285 177.788 176.300 0.339 0.000 1.153 20 D CA -0.358 53.793 54.000 0.251 0.000 1.038 20 D CB 1.119 42.024 40.800 0.174 0.000 1.120 20 D HN 0.570 nan 8.370 nan 0.000 0.564 21 E N -0.926 119.429 120.200 0.257 0.000 2.472 21 E HA -0.202 4.149 4.350 0.003 0.000 0.200 21 E C 0.338 176.918 176.600 -0.034 0.000 1.046 21 E CA 0.914 57.410 56.400 0.159 0.000 0.871 21 E CB -0.463 29.280 29.700 0.071 0.000 0.806 21 E HN 0.542 nan 8.360 nan 0.000 0.533 22 H N 0.292 119.467 119.070 0.175 0.000 2.549 22 H HA 0.260 4.819 4.556 0.006 0.000 0.279 22 H C 0.061 175.426 175.328 0.061 0.000 1.018 22 H CA -0.179 55.933 56.048 0.107 0.000 1.175 22 H CB 0.704 30.511 29.762 0.076 0.000 1.485 22 H HN -0.051 nan 8.280 nan 0.000 0.543 23 S N 1.068 116.834 115.700 0.110 0.000 2.573 23 S HA -0.074 4.397 4.470 0.003 0.000 0.277 23 S C 0.302 174.843 174.600 -0.100 0.000 1.346 23 S CA -0.385 57.791 58.200 -0.040 0.000 1.034 23 S CB 0.441 63.515 63.200 -0.209 0.000 0.879 23 S HN 0.422 nan 8.310 nan 0.000 0.528 24 D N 2.534 122.879 120.400 -0.092 0.000 2.389 24 D HA 0.055 4.696 4.640 0.003 0.000 0.263 24 D C -1.114 175.093 176.300 -0.156 0.000 1.255 24 D CA -1.812 52.143 54.000 -0.074 0.000 0.914 24 D CB 0.894 41.675 40.800 -0.033 0.000 1.116 24 D HN 0.128 nan 8.370 nan 0.000 0.502 25 P HA -0.156 nan 4.420 nan 0.000 0.220 25 P C 1.131 178.376 177.300 -0.090 0.000 1.148 25 P CA 0.787 63.814 63.100 -0.122 0.000 0.803 25 P CB 0.400 32.085 31.700 -0.024 0.000 0.782 26 E N -0.187 119.977 120.200 -0.060 0.000 2.047 26 E HA -0.159 4.193 4.350 0.003 0.000 0.191 26 E C 2.014 178.583 176.600 -0.050 0.000 0.987 26 E CA 0.662 57.038 56.400 -0.040 0.000 0.799 26 E CB -0.362 29.324 29.700 -0.022 0.000 0.752 26 E HN 0.030 nan 8.360 nan 0.000 0.449 27 L N 0.855 122.041 121.223 -0.063 0.000 2.027 27 L HA -0.169 4.173 4.340 0.003 0.000 0.206 27 L C 2.278 179.085 176.870 -0.105 0.000 1.074 27 L CA 1.642 56.445 54.840 -0.062 0.000 0.745 27 L CB -0.458 41.570 42.059 -0.052 0.000 0.898 27 L HN 0.178 nan 8.230 nan 0.000 0.433 28 M N -0.607 118.884 119.600 -0.182 0.000 2.202 28 M HA -0.239 4.243 4.480 0.003 0.000 0.262 28 M C 2.235 178.480 176.300 -0.092 0.000 1.063 28 M CA 1.739 56.910 55.300 -0.214 0.000 1.097 28 M CB -1.422 30.867 32.600 -0.518 0.000 1.382 28 M HN 0.579 nan 8.290 nan 0.000 0.413 29 Q N 0.530 120.289 119.800 -0.069 0.000 2.123 29 Q HA -0.173 4.169 4.340 0.003 0.000 0.199 29 Q C 1.729 177.709 176.000 -0.034 0.000 0.966 29 Q CA 1.213 56.998 55.803 -0.032 0.000 0.845 29 Q CB 0.010 28.734 28.738 -0.022 0.000 0.907 29 Q HN 0.625 nan 8.270 nan 0.000 0.439 30 Q N 0.047 119.824 119.800 -0.038 0.000 2.230 30 Q HA -0.036 4.305 4.340 0.003 0.000 0.202 30 Q C 1.986 177.964 176.000 -0.036 0.000 0.963 30 Q CA 0.788 56.573 55.803 -0.030 0.000 0.866 30 Q CB 0.142 28.867 28.738 -0.022 0.000 0.931 30 Q HN 0.392 nan 8.270 nan 0.000 0.452 31 L N -0.731 120.463 121.223 -0.048 0.000 2.509 31 L HA 0.137 4.479 4.340 0.003 0.000 0.222 31 L C 1.062 177.900 176.870 -0.054 0.000 1.123 31 L CA 0.416 55.224 54.840 -0.053 0.000 0.856 31 L CB -0.035 41.983 42.059 -0.068 0.000 0.985 31 L HN 0.399 nan 8.230 nan 0.000 0.456 32 G N 0.568 109.338 108.800 -0.049 0.000 2.160 32 G HA2 -0.233 3.728 3.960 0.003 0.000 0.244 32 G HA3 -0.233 3.728 3.960 0.003 0.000 0.244 32 G C 0.310 175.161 174.900 -0.082 0.000 1.022 32 G CA 0.064 45.131 45.100 -0.056 0.000 0.741 32 G HN 0.484 nan 8.290 nan 0.000 0.508 33 A N -0.470 122.316 122.820 -0.057 0.000 2.332 33 A HA 0.838 5.160 4.320 0.003 0.000 0.258 33 A C 0.688 178.244 177.584 -0.046 0.000 1.087 33 A CA 0.783 52.784 52.037 -0.059 0.000 0.802 33 A CB 0.788 19.836 19.000 0.080 0.000 1.042 33 A HN 1.249 nan 8.150 nan 0.000 0.489 34 S N 0.108 115.693 115.700 -0.192 0.000 2.548 34 S HA 0.487 4.958 4.470 0.003 0.000 0.286 34 S C -0.507 174.036 174.600 -0.094 0.000 1.098 34 S CA -0.784 57.325 58.200 -0.151 0.000 0.930 34 S CB 1.644 64.704 63.200 -0.234 0.000 1.070 34 S HN 0.723 nan 8.310 nan 0.000 0.480 35 K N 1.870 122.161 120.400 -0.182 0.000 2.143 35 K HA 0.560 4.881 4.320 0.003 0.000 0.272 35 K C -0.245 176.341 176.600 -0.024 0.000 1.001 35 K CA -0.556 55.538 56.287 -0.323 0.000 0.915 35 K CB 0.660 32.771 32.500 -0.648 0.000 1.047 35 K HN 0.845 nan 8.250 nan 0.000 0.458 36 R N 1.758 122.320 120.500 0.104 0.000 2.733 36 R HA 0.407 4.748 4.340 0.003 0.000 0.272 36 R C -1.566 174.861 176.300 0.210 0.000 1.029 36 R CA -1.187 55.011 56.100 0.163 0.000 0.888 36 R CB 1.223 31.568 30.300 0.076 0.000 1.251 36 R HN 0.519 nan 8.270 nan 0.000 0.464 37 R N 2.206 122.738 120.500 0.054 0.000 2.468 37 R HA 0.315 4.656 4.340 0.003 0.000 0.302 37 R C -1.169 175.007 176.300 -0.207 0.000 1.041 37 R CA -0.582 55.401 56.100 -0.196 0.000 0.899 37 R CB 1.965 32.003 30.300 -0.437 0.000 1.167 37 R HN 0.489 nan 8.270 nan 0.000 0.483 38 V N 4.686 124.453 119.914 -0.245 0.000 2.843 38 V HA 0.006 4.128 4.120 0.003 0.000 0.305 38 V C 0.802 176.769 176.094 -0.212 0.000 1.065 38 V CA -0.315 61.862 62.300 -0.205 0.000 1.116 38 V CB 0.817 32.525 31.823 -0.192 0.000 0.968 38 V HN 0.663 nan 8.190 nan 0.000 0.487 39 L N 4.348 125.481 121.223 -0.150 0.000 2.559 39 L HA 0.461 4.802 4.340 0.003 0.000 0.274 39 L C 1.131 177.919 176.870 -0.135 0.000 1.205 39 L CA 1.884 56.647 54.840 -0.129 0.000 0.907 39 L CB -0.037 41.968 42.059 -0.089 0.000 1.153 39 L HN 0.986 nan 8.230 nan 0.000 0.490 40 G N 2.723 111.439 108.800 -0.139 0.000 2.194 40 G HA2 -0.268 3.694 3.960 0.003 0.000 0.236 40 G HA3 -0.268 3.694 3.960 0.003 0.000 0.236 40 G C 0.240 175.040 174.900 -0.166 0.000 0.987 40 G CA 0.204 45.230 45.100 -0.122 0.000 0.635 40 G HN 0.706 nan 8.290 nan 0.000 0.520 41 N N 0.593 119.122 118.700 -0.284 0.000 2.399 41 N HA 0.481 5.223 4.740 0.003 0.000 0.295 41 N C -0.299 174.952 175.510 -0.433 0.000 1.048 41 N CA -0.836 51.931 53.050 -0.471 0.000 0.886 41 N CB 0.678 38.606 38.487 -0.931 0.000 1.185 41 N HN 0.026 nan 8.380 nan 0.000 0.487 42 N N 1.835 120.373 118.700 -0.270 0.000 2.376 42 N HA 0.156 4.897 4.740 0.003 0.000 0.249 42 N C -1.362 174.110 175.510 -0.063 0.000 1.140 42 N CA 0.087 53.051 53.050 -0.144 0.000 0.870 42 N CB -0.184 38.294 38.487 -0.015 0.000 1.124 42 N HN 0.455 nan 8.380 nan 0.000 0.505 43 F N -2.244 117.598 119.950 -0.180 0.000 2.668 43 F HA 0.537 5.066 4.527 0.004 0.000 0.309 43 F C -1.116 174.553 175.800 -0.219 0.000 1.117 43 F CA -1.608 56.301 58.000 -0.152 0.000 0.951 43 F CB 0.542 39.529 39.000 -0.022 0.000 1.323 43 F HN -0.265 nan 8.300 nan 0.000 0.451 44 Y N 0.895 121.322 120.300 0.212 0.000 2.432 44 Y HA 0.566 5.117 4.550 0.001 0.000 0.322 44 Y C 0.042 176.079 175.900 0.229 0.000 1.246 44 Y CA -0.541 57.606 58.100 0.080 0.000 1.268 44 Y CB 1.397 39.838 38.460 -0.031 0.000 1.276 44 Y HN 0.723 nan 8.280 nan 0.000 0.499 45 E N 0.131 120.510 120.200 0.297 0.000 2.356 45 E HA 0.399 4.751 4.350 0.003 0.000 0.275 45 E C -2.177 174.520 176.600 0.162 0.000 0.904 45 E CA -0.980 55.590 56.400 0.283 0.000 0.757 45 E CB 1.649 31.528 29.700 0.297 0.000 1.232 45 E HN 0.490 nan 8.360 nan 0.000 0.442 46 Y N 1.127 121.558 120.300 0.219 0.000 2.361 46 Y HA 0.466 5.017 4.550 0.002 0.000 0.332 46 Y C -0.476 175.572 175.900 0.247 0.000 1.101 46 Y CA -0.239 57.971 58.100 0.182 0.000 1.137 46 Y CB 1.462 39.968 38.460 0.077 0.000 1.207 46 Y HN 0.573 nan 8.280 nan 0.000 0.463 47 Y N 0.497 120.899 120.300 0.170 0.000 2.609 47 Y HA 0.774 5.325 4.550 0.002 0.000 0.336 47 Y C -1.774 174.174 175.900 0.081 0.000 1.129 47 Y CA -1.739 56.427 58.100 0.110 0.000 1.040 47 Y CB 0.734 39.242 38.460 0.080 0.000 1.310 47 Y HN 0.415 nan 8.280 nan 0.000 0.460 48 V N -0.650 119.216 119.914 -0.080 0.000 3.074 48 V HA 0.547 4.669 4.120 0.003 0.000 0.314 48 V C -0.547 175.557 176.094 0.016 0.000 1.117 48 V CA -0.934 61.273 62.300 -0.154 0.000 1.014 48 V CB 2.036 33.815 31.823 -0.073 0.000 1.057 48 V HN 0.972 nan 8.190 nan 0.000 0.438 49 N N -0.095 118.604 118.700 -0.002 0.000 2.353 49 N HA 0.073 4.814 4.740 0.003 0.000 0.185 49 N C -0.190 175.345 175.510 0.041 0.000 1.098 49 N CA 0.048 53.141 53.050 0.071 0.000 0.872 49 N CB 0.133 38.655 38.487 0.058 0.000 0.970 49 N HN 0.748 nan 8.380 nan 0.000 0.467 50 D N 2.060 122.465 120.400 0.009 0.000 2.372 50 D HA 0.074 4.715 4.640 0.003 0.000 0.243 50 D C -2.180 174.118 176.300 -0.003 0.000 1.121 50 D CA -1.019 52.978 54.000 -0.005 0.000 0.898 50 D CB 0.690 41.473 40.800 -0.028 0.000 1.202 50 D HN 0.109 nan 8.370 nan 0.000 0.428 51 P HA 0.103 nan 4.420 nan 0.000 0.274 51 P C -2.128 175.129 177.300 -0.072 0.000 1.237 51 P CA -1.267 61.824 63.100 -0.015 0.000 0.793 51 P CB 0.490 32.186 31.700 -0.007 0.000 0.977 52 P HA -0.203 nan 4.420 nan 0.000 0.217 52 P C 1.800 178.890 177.300 -0.351 0.000 1.158 52 P CA 1.835 64.745 63.100 -0.316 0.000 0.887 52 P CB -0.174 31.256 31.700 -0.450 0.000 0.792 53 R N -0.688 119.675 120.500 -0.228 0.000 2.083 53 R HA -0.167 4.175 4.340 0.003 0.000 0.237 53 R C 2.066 178.281 176.300 -0.142 0.000 1.137 53 R CA 1.627 57.620 56.100 -0.178 0.000 0.951 53 R CB -0.872 29.374 30.300 -0.089 0.000 0.851 53 R HN 0.065 nan 8.270 nan 0.000 0.434 54 I N 0.234 120.740 120.570 -0.107 0.000 2.208 54 I HA -0.246 3.925 4.170 0.003 0.000 0.245 54 I C 2.229 178.288 176.117 -0.097 0.000 1.097 54 I CA 1.073 62.325 61.300 -0.080 0.000 1.363 54 I CB -0.370 37.596 38.000 -0.056 0.000 1.051 54 I HN 0.003 nan 8.210 nan 0.000 0.413 55 V N 0.200 120.037 119.914 -0.127 0.000 2.407 55 V HA -0.256 3.865 4.120 0.003 0.000 0.248 55 V C 2.405 178.409 176.094 -0.151 0.000 1.055 55 V CA 1.544 63.764 62.300 -0.132 0.000 1.049 55 V CB -0.588 31.148 31.823 -0.144 0.000 0.662 55 V HN 0.352 nan 8.190 nan 0.000 0.455 56 L N -0.339 120.759 121.223 -0.209 0.000 2.056 56 L HA -0.172 4.170 4.340 0.003 0.000 0.207 56 L C 2.352 179.165 176.870 -0.095 0.000 1.078 56 L CA 1.542 56.269 54.840 -0.187 0.000 0.749 56 L CB -0.743 41.157 42.059 -0.266 0.000 0.901 56 L HN 0.302 nan 8.230 nan 0.000 0.433 57 D N 0.254 120.602 120.400 -0.086 0.000 2.117 57 D HA -0.160 4.482 4.640 0.003 0.000 0.197 57 D C 2.224 178.506 176.300 -0.031 0.000 0.987 57 D CA 1.149 55.121 54.000 -0.047 0.000 0.829 57 D CB 0.001 40.774 40.800 -0.045 0.000 0.961 57 D HN 0.231 nan 8.370 nan 0.000 0.460 58 K N 0.008 120.384 120.400 -0.041 0.000 2.026 58 K HA -0.029 4.293 4.320 0.003 0.000 0.208 58 K C 2.261 178.861 176.600 0.001 0.000 1.048 58 K CA 0.594 56.865 56.287 -0.025 0.000 0.929 58 K CB -0.142 32.335 32.500 -0.039 0.000 0.713 58 K HN 0.150 nan 8.250 nan 0.000 0.439 59 L N 0.923 122.144 121.223 -0.004 0.000 2.131 59 L HA -0.174 4.167 4.340 0.003 0.000 0.210 59 L C 2.557 179.512 176.870 0.142 0.000 1.092 59 L CA 1.116 55.996 54.840 0.068 0.000 0.759 59 L CB -0.367 41.682 42.059 -0.016 0.000 0.903 59 L HN 0.302 nan 8.230 nan 0.000 0.435 60 E N -0.174 120.067 120.200 0.069 0.000 2.118 60 E HA -0.250 4.101 4.350 0.003 0.000 0.195 60 E C 2.272 178.894 176.600 0.037 0.000 0.992 60 E CA 1.627 58.062 56.400 0.058 0.000 0.804 60 E CB -0.009 29.706 29.700 0.024 0.000 0.741 60 E HN 0.546 nan 8.360 nan 0.000 0.458 61 C N 0.904 120.220 119.300 0.027 0.000 2.432 61 C HA 0.041 4.503 4.460 0.003 0.000 0.280 61 C C 2.192 177.191 174.990 0.016 0.000 1.353 61 C CA 0.181 59.206 59.018 0.012 0.000 1.766 61 C CB -0.866 26.877 27.740 0.005 0.000 1.924 61 C HN 0.352 nan 8.230 nan 0.000 0.509 62 R N 0.361 120.896 120.500 0.058 0.000 2.313 62 R HA 0.150 4.492 4.340 0.003 0.000 0.199 62 R C 1.637 177.929 176.300 -0.014 0.000 0.958 62 R CA 0.852 56.995 56.100 0.071 0.000 1.047 62 R CB -0.544 29.868 30.300 0.188 0.000 0.955 62 R HN 0.629 nan 8.270 nan 0.000 0.481 63 G N 0.281 109.052 108.800 -0.047 0.000 2.179 63 G HA2 -0.241 3.720 3.960 0.003 0.000 0.220 63 G HA3 -0.241 3.720 3.960 0.003 0.000 0.220 63 G C -0.046 174.671 174.900 -0.305 0.000 0.990 63 G CA -0.507 44.475 45.100 -0.196 0.000 0.646 63 G HN 0.206 nan 8.290 nan 0.000 0.517 64 F N 1.352 121.264 119.950 -0.063 0.000 2.371 64 F HA 0.756 5.284 4.527 0.001 0.000 0.329 64 F C 1.114 176.902 175.800 -0.020 0.000 1.107 64 F CA -0.132 57.835 58.000 -0.056 0.000 1.137 64 F CB 1.083 40.056 39.000 -0.044 0.000 1.214 64 F HN 0.323 nan 8.300 nan 0.000 0.536 65 R N 0.578 121.205 120.500 0.212 0.000 2.651 65 R HA 0.667 5.009 4.340 0.003 0.000 0.278 65 R C -2.218 174.198 176.300 0.194 0.000 1.010 65 R CA -0.898 55.294 56.100 0.152 0.000 0.896 65 R CB 1.208 31.567 30.300 0.098 0.000 1.211 65 R HN 0.399 nan 8.270 nan 0.000 0.456 66 V N 4.928 124.943 119.914 0.168 0.000 2.479 66 V HA 0.037 4.158 4.120 0.003 0.000 0.281 66 V C 1.303 177.510 176.094 0.189 0.000 1.031 66 V CA 0.107 62.531 62.300 0.207 0.000 1.038 66 V CB 0.867 32.825 31.823 0.227 0.000 0.981 66 V HN 0.750 nan 8.190 nan 0.000 0.478 67 L N 3.341 124.688 121.223 0.206 0.000 2.286 67 L HA 0.250 4.592 4.340 0.003 0.000 0.203 67 L C 1.020 177.968 176.870 0.130 0.000 1.068 67 L CA 0.779 55.716 54.840 0.163 0.000 0.811 67 L CB 0.355 42.527 42.059 0.190 0.000 0.989 67 L HN 0.684 nan 8.230 nan 0.000 0.467 68 S N -0.731 115.054 115.700 0.141 0.000 2.570 68 S HA 0.610 5.081 4.470 0.003 0.000 0.270 68 S C -1.268 173.355 174.600 0.038 0.000 1.149 68 S CA -0.604 57.642 58.200 0.077 0.000 0.837 68 S CB 1.953 65.177 63.200 0.040 0.000 1.124 68 S HN 0.103 nan 8.310 nan 0.000 0.465 69 M N 2.831 122.388 119.600 -0.072 0.000 2.501 69 M HA 0.680 5.162 4.480 0.003 0.000 0.293 69 M C -1.253 174.883 176.300 -0.274 0.000 1.192 69 M CA -0.068 55.042 55.300 -0.317 0.000 0.886 69 M CB 2.107 34.467 32.600 -0.400 0.000 1.710 69 M HN 0.724 nan 8.290 nan 0.000 0.457 70 T N 1.705 116.045 114.554 -0.357 0.000 2.769 70 T HA 0.795 5.146 4.350 0.003 0.000 0.306 70 T C -1.270 173.280 174.700 -0.250 0.000 1.400 70 T CA -0.283 61.676 62.100 -0.235 0.000 1.007 70 T CB 1.915 70.695 68.868 -0.147 0.000 1.392 70 T HN 0.942 nan 8.240 nan 0.000 0.500 71 G N 0.190 108.893 108.800 -0.162 0.000 2.482 71 G HA2 0.683 4.645 3.960 0.003 0.000 0.317 71 G HA3 0.683 4.645 3.960 0.003 0.000 0.317 71 G C -1.550 173.297 174.900 -0.088 0.000 1.241 71 G CA -0.540 44.480 45.100 -0.133 0.000 0.967 71 G HN 0.918 nan 8.290 nan 0.000 0.482 72 V N 2.277 122.149 119.914 -0.070 0.000 2.624 72 V HA 0.673 4.794 4.120 0.003 0.000 0.294 72 V C 0.675 176.750 176.094 -0.032 0.000 1.077 72 V CA 1.266 63.538 62.300 -0.046 0.000 0.905 72 V CB 0.827 32.623 31.823 -0.044 0.000 1.025 72 V HN 2.465 nan 8.190 nan 0.000 0.440 73 G N 6.249 115.034 108.800 -0.024 0.000 2.536 73 G HA2 -0.237 3.725 3.960 0.003 0.000 0.280 73 G HA3 -0.237 3.725 3.960 0.003 0.000 0.280 73 G C 0.224 175.115 174.900 -0.014 0.000 1.152 73 G CA 0.580 45.672 45.100 -0.014 0.000 0.970 73 G HN 0.933 nan 8.290 nan 0.000 0.549 74 Q N 1.293 121.090 119.800 -0.006 0.000 2.189 74 Q HA 0.282 4.624 4.340 0.003 0.000 0.221 74 Q C 0.216 176.218 176.000 0.002 0.000 0.848 74 Q CA 0.537 56.339 55.803 -0.001 0.000 1.007 74 Q CB 0.806 29.548 28.738 0.006 0.000 1.116 74 Q HN 0.520 nan 8.270 nan 0.000 0.481 75 T N 0.877 115.426 114.554 -0.009 0.000 2.824 75 T HA 0.536 4.888 4.350 0.003 0.000 0.280 75 T C -0.070 174.594 174.700 -0.060 0.000 0.995 75 T CA -0.383 61.713 62.100 -0.007 0.000 1.009 75 T CB 1.472 70.343 68.868 0.004 0.000 0.955 75 T HN 0.076 nan 8.240 nan 0.000 0.452 76 L N 3.368 124.547 121.223 -0.073 0.000 2.295 76 L HA 0.675 5.016 4.340 0.003 0.000 0.285 76 L C -0.743 175.921 176.870 -0.342 0.000 1.035 76 L CA -0.829 53.841 54.840 -0.282 0.000 0.806 76 L CB 1.447 43.321 42.059 -0.307 0.000 1.214 76 L HN 0.371 nan 8.230 nan 0.000 0.426 77 V N 1.785 121.403 119.914 -0.494 0.000 2.656 77 V HA 0.466 4.587 4.120 0.003 0.000 0.307 77 V C -0.899 174.938 176.094 -0.429 0.000 1.051 77 V CA -0.738 61.396 62.300 -0.276 0.000 0.893 77 V CB 2.155 33.905 31.823 -0.121 0.000 0.999 77 V HN 0.621 nan 8.190 nan 0.000 0.426 78 W N 2.479 123.795 121.300 0.027 0.000 2.656 78 W HA 0.502 5.163 4.660 0.002 0.000 0.327 78 W C -0.509 176.037 176.519 0.046 0.000 1.041 78 W CA -0.719 56.647 57.345 0.035 0.000 1.229 78 W CB 1.996 31.474 29.460 0.031 0.000 1.397 78 W HN 0.652 nan 8.180 nan 0.000 0.479 79 C N 6.358 125.808 119.300 0.249 0.000 2.264 79 C HA 0.728 5.189 4.460 0.003 0.000 0.324 79 C C -0.346 174.818 174.990 0.290 0.000 1.267 79 C CA -0.223 58.932 59.018 0.228 0.000 1.618 79 C CB -1.194 26.641 27.740 0.158 0.000 2.278 79 C HN 0.502 nan 8.230 nan 0.000 0.499 80 L N 6.023 127.422 121.223 0.293 0.000 2.322 80 L HA 0.687 5.029 4.340 0.003 0.000 0.269 80 L C 0.220 177.355 176.870 0.441 0.000 1.012 80 L CA -0.250 54.780 54.840 0.318 0.000 0.815 80 L CB 1.188 43.365 42.059 0.196 0.000 1.295 80 L HN 0.713 nan 8.230 nan 0.000 0.438 81 H N 1.687 120.927 119.070 0.284 0.000 2.930 81 H HA 0.481 5.038 4.556 0.002 0.000 0.371 81 H C -1.724 173.566 175.328 -0.064 0.000 1.169 81 H CA -0.760 55.301 56.048 0.022 0.000 1.157 81 H CB 2.394 32.025 29.762 -0.218 0.000 1.789 81 H HN 0.625 nan 8.280 nan 0.000 0.547 82 K N 3.498 123.281 120.400 -1.029 0.000 2.427 82 K HA 0.232 4.553 4.320 0.003 0.000 0.252 82 K C -0.722 175.265 176.600 -1.022 0.000 0.931 82 K CA -0.626 55.026 56.287 -1.060 0.000 0.793 82 K CB 2.449 33.966 32.500 -1.639 0.000 1.211 82 K HN 0.553 nan 8.250 nan 0.000 0.426 83 E N 0.000 119.847 120.200 -0.588 0.000 2.725 83 E HA 0.000 4.352 4.350 0.003 0.000 0.291 83 E CA 0.000 56.203 56.400 -0.329 0.000 0.976 83 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440