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 3kor_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSXQIEKLRG AALDELFDAI LTLENREECY QFFDDLCTVN EIQSLSQRLQ DATA SEQUENCE VAKXIKQGYT YATIEQESGA STATISRVKR SLQWGNDAYT XILDRXNIET DATA SEQUENCE N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.909 174.900 0.015 0.000 0.946 -1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 3 I N 2.426 123.025 120.570 0.048 0.000 2.700 3 I HA -0.204 3.968 4.170 0.002 0.000 0.261 3 I C 1.580 177.731 176.117 0.056 0.000 1.219 3 I CA 1.123 62.462 61.300 0.064 0.000 1.463 3 I CB 0.343 38.403 38.000 0.100 0.000 1.092 3 I HN 0.146 nan 8.210 nan 0.000 0.452 4 E N 1.093 121.319 120.200 0.043 0.000 2.171 4 E HA -0.275 4.077 4.350 0.002 0.000 0.197 4 E C 1.929 178.544 176.600 0.025 0.000 0.997 4 E CA 1.110 57.530 56.400 0.034 0.000 0.810 4 E CB -0.241 29.474 29.700 0.026 0.000 0.738 4 E HN 0.579 nan 8.360 nan 0.000 0.467 5 K N 0.158 120.571 120.400 0.021 0.000 2.211 5 K HA -0.084 4.237 4.320 0.002 0.000 0.204 5 K C 1.974 178.580 176.600 0.010 0.000 1.047 5 K CA 0.788 57.083 56.287 0.014 0.000 0.935 5 K CB -0.008 32.499 32.500 0.012 0.000 0.728 5 K HN 0.166 nan 8.250 nan 0.000 0.452 6 L N -0.218 121.013 121.223 0.014 0.000 2.664 6 L HA 0.131 4.472 4.340 0.002 0.000 0.233 6 L C 0.880 177.748 176.870 -0.003 0.000 1.113 6 L CA -0.388 54.453 54.840 0.001 0.000 0.896 6 L CB 0.143 42.200 42.059 -0.003 0.000 1.163 6 L HN 0.037 nan 8.230 nan 0.000 0.497 7 R N 1.526 122.035 120.500 0.016 0.000 2.504 7 R HA 0.293 4.635 4.340 0.002 0.000 0.291 7 R C -0.015 176.287 176.300 0.003 0.000 0.974 7 R CA 0.978 57.090 56.100 0.021 0.000 1.077 7 R CB 0.185 30.508 30.300 0.037 0.000 0.926 7 R HN 0.230 nan 8.270 nan 0.000 0.407 8 G N 1.237 110.032 108.800 -0.008 0.000 2.321 8 G HA2 0.307 4.268 3.960 0.002 0.000 0.296 8 G HA3 0.307 4.268 3.960 0.002 0.000 0.296 8 G C -0.174 174.711 174.900 -0.025 0.000 1.287 8 G CA -0.165 44.927 45.100 -0.014 0.000 0.846 8 G HN 0.582 nan 8.290 nan 0.000 0.508 9 A N -0.524 122.282 122.820 -0.023 0.000 1.908 9 A HA 0.256 4.577 4.320 0.002 0.000 0.218 9 A C 2.761 180.318 177.584 -0.046 0.000 1.181 9 A CA 3.163 55.184 52.037 -0.026 0.000 0.627 9 A CB -0.976 18.013 19.000 -0.019 0.000 0.818 9 A HN 1.994 nan 8.150 nan 0.000 0.445 10 A N -0.795 121.991 122.820 -0.057 0.000 1.873 10 A HA 0.025 4.346 4.320 0.002 0.000 0.215 10 A C 2.113 179.615 177.584 -0.135 0.000 1.186 10 A CA 1.675 53.667 52.037 -0.076 0.000 0.616 10 A CB -0.594 18.368 19.000 -0.064 0.000 0.823 10 A HN 0.607 nan 8.150 nan 0.000 0.442 11 L N 0.195 121.313 121.223 -0.175 0.000 2.056 11 L HA -0.135 4.206 4.340 0.002 0.000 0.207 11 L C 1.550 178.176 176.870 -0.406 0.000 1.078 11 L CA 2.307 56.933 54.840 -0.356 0.000 0.749 11 L CB -0.810 41.068 42.059 -0.302 0.000 0.901 11 L HN 0.325 nan 8.230 nan 0.000 0.433 12 D N -0.422 119.884 120.400 -0.156 0.000 2.149 12 D HA -0.244 4.397 4.640 0.002 0.000 0.198 12 D C 2.097 178.378 176.300 -0.032 0.000 0.990 12 D CA 1.418 55.400 54.000 -0.030 0.000 0.839 12 D CB 0.075 40.881 40.800 0.010 0.000 0.948 12 D HN 0.532 nan 8.370 nan 0.000 0.460 13 E N -0.303 119.855 120.200 -0.069 0.000 2.072 13 E HA -0.142 4.210 4.350 0.002 0.000 0.191 13 E C 2.058 178.628 176.600 -0.050 0.000 0.985 13 E CA 0.305 56.679 56.400 -0.044 0.000 0.801 13 E CB -0.055 29.620 29.700 -0.043 0.000 0.750 13 E HN 0.083 nan 8.360 nan 0.000 0.452 14 L N 0.115 121.263 121.223 -0.124 0.000 2.012 14 L HA -0.159 4.183 4.340 0.002 0.000 0.210 14 L C 1.849 178.743 176.870 0.039 0.000 1.073 14 L CA 1.736 56.522 54.840 -0.091 0.000 0.748 14 L CB -0.551 41.373 42.059 -0.226 0.000 0.891 14 L HN 0.136 nan 8.230 nan 0.000 0.431 15 F N 0.146 120.108 119.950 0.020 0.000 2.186 15 F HA -0.118 4.410 4.527 0.002 0.000 0.299 15 F C 2.359 178.149 175.800 -0.017 0.000 1.090 15 F CA 0.951 58.959 58.000 0.013 0.000 1.307 15 F CB -1.327 37.681 39.000 0.014 0.000 1.019 15 F HN 0.178 nan 8.300 nan 0.000 0.489 16 D N 0.274 120.768 120.400 0.157 0.000 2.123 16 D HA -0.172 4.469 4.640 0.002 0.000 0.196 16 D C 2.376 178.672 176.300 -0.005 0.000 0.992 16 D CA 1.518 55.553 54.000 0.057 0.000 0.833 16 D CB -0.606 40.211 40.800 0.029 0.000 0.954 16 D HN 0.207 nan 8.370 nan 0.000 0.455 17 A N 0.671 123.469 122.820 -0.036 0.000 1.877 17 A HA -0.158 4.164 4.320 0.002 0.000 0.216 17 A C 2.398 179.829 177.584 -0.256 0.000 1.186 17 A CA 1.055 52.996 52.037 -0.161 0.000 0.620 17 A CB -0.800 18.097 19.000 -0.172 0.000 0.822 17 A HN 0.216 nan 8.150 nan 0.000 0.443 18 I N -0.316 120.174 120.570 -0.133 0.000 2.286 18 I HA -0.257 3.914 4.170 0.002 0.000 0.248 18 I C 2.182 178.271 176.117 -0.048 0.000 1.115 18 I CA 1.036 62.285 61.300 -0.085 0.000 1.392 18 I CB -0.270 37.826 38.000 0.159 0.000 1.065 18 I HN 0.285 nan 8.210 nan 0.000 0.418 19 L N 0.246 121.459 121.223 -0.017 0.000 2.275 19 L HA -0.166 4.176 4.340 0.002 0.000 0.215 19 L C 2.608 179.453 176.870 -0.042 0.000 1.119 19 L CA 1.629 56.459 54.840 -0.017 0.000 0.790 19 L CB -0.833 41.225 42.059 -0.001 0.000 0.919 19 L HN 0.434 nan 8.230 nan 0.000 0.443 20 T N -2.652 111.854 114.554 -0.081 0.000 3.085 20 T HA 0.068 4.419 4.350 0.002 0.000 0.263 20 T C 0.801 175.448 174.700 -0.089 0.000 1.127 20 T CA -0.116 61.934 62.100 -0.083 0.000 1.103 20 T CB -0.387 68.421 68.868 -0.101 0.000 0.921 20 T HN 0.069 nan 8.240 nan 0.000 0.510 21 L N 1.674 122.832 121.223 -0.107 0.000 2.453 21 L HA 0.229 4.570 4.340 0.002 0.000 0.272 21 L C 1.328 178.189 176.870 -0.015 0.000 1.182 21 L CA 0.221 55.020 54.840 -0.068 0.000 0.858 21 L CB 0.519 42.551 42.059 -0.046 0.000 1.120 21 L HN 0.270 nan 8.230 nan 0.000 0.474 22 E N 1.318 121.520 120.200 0.002 0.000 2.485 22 E HA 0.063 4.414 4.350 0.002 0.000 0.213 22 E C -0.522 176.097 176.600 0.030 0.000 0.923 22 E CA -0.013 56.394 56.400 0.012 0.000 1.054 22 E CB 0.705 30.408 29.700 0.005 0.000 1.077 22 E HN 0.811 nan 8.360 nan 0.000 0.509 23 N N -1.071 117.658 118.700 0.049 0.000 2.853 23 N HA 0.154 4.895 4.740 0.002 0.000 0.258 23 N C 0.017 175.590 175.510 0.104 0.000 1.444 23 N CA -0.790 52.298 53.050 0.064 0.000 0.837 23 N CB 0.944 39.463 38.487 0.053 0.000 1.489 23 N HN -0.262 nan 8.380 nan 0.000 0.529 24 R N -0.665 119.907 120.500 0.120 0.000 2.092 24 R HA -0.090 4.252 4.340 0.002 0.000 0.231 24 R C 0.906 177.379 176.300 0.289 0.000 1.119 24 R CA 1.505 57.719 56.100 0.192 0.000 0.970 24 R CB -0.074 30.338 30.300 0.187 0.000 0.864 24 R HN 0.741 nan 8.270 nan 0.000 0.440 25 E N 0.745 121.063 120.200 0.197 0.000 2.150 25 E HA -0.150 4.201 4.350 0.002 0.000 0.193 25 E C 1.433 178.165 176.600 0.220 0.000 0.985 25 E CA 1.355 57.873 56.400 0.197 0.000 0.814 25 E CB 0.124 29.870 29.700 0.076 0.000 0.752 25 E HN 0.378 nan 8.360 nan 0.000 0.466 26 E N -0.725 119.574 120.200 0.165 0.000 2.110 26 E HA -0.188 4.163 4.350 0.002 0.000 0.193 26 E C 2.140 178.868 176.600 0.214 0.000 0.988 26 E CA 1.163 57.651 56.400 0.147 0.000 0.804 26 E CB -0.163 29.585 29.700 0.081 0.000 0.745 26 E HN 0.358 nan 8.360 nan 0.000 0.458 27 C N 0.236 119.690 119.300 0.257 0.000 2.432 27 C HA -0.142 4.320 4.460 0.002 0.000 0.277 27 C C 2.379 177.593 174.990 0.373 0.000 1.249 27 C CA 0.448 59.688 59.018 0.371 0.000 1.725 27 C CB -1.028 26.891 27.740 0.299 0.000 2.028 27 C HN 0.455 nan 8.230 nan 0.000 0.477 28 Y N 1.302 121.735 120.300 0.223 0.000 2.114 28 Y HA -0.284 4.266 4.550 0.001 0.000 0.282 28 Y C 2.745 178.741 175.900 0.159 0.000 1.165 28 Y CA 2.068 60.271 58.100 0.172 0.000 1.148 28 Y CB -0.610 37.911 38.460 0.103 0.000 0.972 28 Y HN 0.457 nan 8.280 nan 0.000 0.504 29 Q N -1.570 118.404 119.800 0.290 0.000 2.079 29 Q HA -0.192 4.149 4.340 0.002 0.000 0.200 29 Q C 2.111 178.202 176.000 0.152 0.000 0.974 29 Q CA 1.674 57.591 55.803 0.190 0.000 0.840 29 Q CB -0.428 28.403 28.738 0.155 0.000 0.898 29 Q HN 0.500 nan 8.270 nan 0.000 0.430 30 F N 0.190 120.138 119.950 -0.004 0.000 2.128 30 F HA -0.131 4.399 4.527 0.005 0.000 0.295 30 F C 1.562 177.224 175.800 -0.230 0.000 1.100 30 F CA 1.141 59.042 58.000 -0.163 0.000 1.260 30 F CB -0.151 38.669 39.000 -0.300 0.000 1.009 30 F HN -0.076 nan 8.300 nan 0.000 0.476 31 F N 0.639 120.567 119.950 -0.037 0.000 2.293 31 F HA -0.092 4.435 4.527 0.000 0.000 0.300 31 F C 2.242 177.952 175.800 -0.150 0.000 1.086 31 F CA 1.544 59.447 58.000 -0.162 0.000 1.375 31 F CB -0.928 38.035 39.000 -0.061 0.000 1.045 31 F HN 0.066 nan 8.300 nan 0.000 0.516 32 D N 0.022 120.460 120.400 0.065 0.000 2.144 32 D HA -0.173 4.468 4.640 0.002 0.000 0.200 32 D C 1.749 178.024 176.300 -0.041 0.000 0.978 32 D CA 1.451 55.473 54.000 0.035 0.000 0.833 32 D CB -0.065 40.786 40.800 0.086 0.000 0.961 32 D HN 0.024 nan 8.370 nan 0.000 0.470 33 D N -0.363 119.972 120.400 -0.109 0.000 2.097 33 D HA -0.127 4.515 4.640 0.002 0.000 0.195 33 D C 2.003 178.170 176.300 -0.222 0.000 0.989 33 D CA 0.552 54.459 54.000 -0.155 0.000 0.827 33 D CB -0.367 40.331 40.800 -0.169 0.000 0.966 33 D HN 0.224 nan 8.370 nan 0.000 0.456 34 L N -0.141 120.843 121.223 -0.399 0.000 2.093 34 L HA -0.002 4.340 4.340 0.002 0.000 0.208 34 L C 0.542 177.315 176.870 -0.162 0.000 1.085 34 L CA 1.121 55.731 54.840 -0.383 0.000 0.755 34 L CB 0.254 41.888 42.059 -0.707 0.000 0.904 34 L HN 0.029 nan 8.230 nan 0.000 0.435 35 C N -1.342 117.907 119.300 -0.086 0.000 2.595 35 C HA 0.633 5.094 4.460 0.002 0.000 0.338 35 C C 0.597 175.583 174.990 -0.007 0.000 1.219 35 C CA -0.518 58.494 59.018 -0.010 0.000 1.811 35 C CB 1.339 29.114 27.740 0.058 0.000 2.313 35 C HN 0.527 nan 8.230 nan 0.000 0.499 36 T N -1.034 113.520 114.554 0.001 0.000 2.874 36 T HA 0.336 4.687 4.350 0.002 0.000 0.281 36 T C 1.024 175.729 174.700 0.009 0.000 0.994 36 T CA -0.428 61.674 62.100 0.003 0.000 1.015 36 T CB 0.669 69.538 68.868 0.002 0.000 1.028 36 T HN 0.375 nan 8.240 nan 0.000 0.523 37 V N 1.941 121.861 119.914 0.011 0.000 2.332 37 V HA -0.177 3.944 4.120 0.002 0.000 0.248 37 V C 2.746 178.844 176.094 0.006 0.000 1.055 37 V CA 2.189 64.497 62.300 0.012 0.000 1.038 37 V CB -1.274 30.559 31.823 0.018 0.000 0.651 37 V HN 0.845 nan 8.190 nan 0.000 0.450 38 N N 0.043 118.747 118.700 0.006 0.000 2.104 38 N HA -0.181 4.561 4.740 0.002 0.000 0.190 38 N C 1.847 177.358 175.510 0.001 0.000 1.024 38 N CA 1.650 54.703 53.050 0.004 0.000 0.853 38 N CB -0.182 38.308 38.487 0.005 0.000 1.008 38 N HN 0.592 nan 8.380 nan 0.000 0.424 39 E N -0.166 120.036 120.200 0.003 0.000 2.047 39 E HA -0.092 4.259 4.350 0.002 0.000 0.191 39 E C 1.905 178.498 176.600 -0.012 0.000 0.987 39 E CA 0.848 57.250 56.400 0.003 0.000 0.799 39 E CB -0.077 29.631 29.700 0.012 0.000 0.752 39 E HN 0.373 nan 8.360 nan 0.000 0.449 40 I N 1.085 121.645 120.570 -0.018 0.000 2.226 40 I HA -0.305 3.866 4.170 0.002 0.000 0.245 40 I C 2.778 178.861 176.117 -0.056 0.000 1.100 40 I CA 1.168 62.435 61.300 -0.054 0.000 1.374 40 I CB -0.229 37.741 38.000 -0.051 0.000 1.057 40 I HN 0.137 nan 8.210 nan 0.000 0.413 41 Q N 0.329 120.112 119.800 -0.029 0.000 2.096 41 Q HA -0.255 4.086 4.340 0.002 0.000 0.204 41 Q C 2.342 178.329 176.000 -0.023 0.000 0.982 41 Q CA 2.210 57.999 55.803 -0.023 0.000 0.850 41 Q CB -0.077 28.656 28.738 -0.008 0.000 0.901 41 Q HN 0.406 nan 8.270 nan 0.000 0.422 42 S N -0.145 115.545 115.700 -0.016 0.000 2.356 42 S HA -0.098 4.373 4.470 0.002 0.000 0.223 42 S C 1.916 176.508 174.600 -0.013 0.000 1.032 42 S CA 1.069 59.264 58.200 -0.009 0.000 1.005 42 S CB -0.277 62.924 63.200 0.001 0.000 0.867 42 S HN 0.459 nan 8.310 nan 0.000 0.449 43 L N 0.815 122.021 121.223 -0.029 0.000 2.042 43 L HA -0.082 4.260 4.340 0.002 0.000 0.210 43 L C 2.830 179.674 176.870 -0.043 0.000 1.076 43 L CA 1.521 56.338 54.840 -0.039 0.000 0.749 43 L CB -0.864 41.141 42.059 -0.089 0.000 0.893 43 L HN 0.371 nan 8.230 nan 0.000 0.432 44 S N -0.485 115.178 115.700 -0.062 0.000 2.368 44 S HA -0.240 4.231 4.470 0.002 0.000 0.225 44 S C 1.990 176.566 174.600 -0.040 0.000 1.030 44 S CA 1.469 59.634 58.200 -0.058 0.000 0.999 44 S CB -0.087 63.077 63.200 -0.061 0.000 0.844 44 S HN 0.441 nan 8.310 nan 0.000 0.459 45 Q N 0.108 119.888 119.800 -0.033 0.000 2.084 45 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 45 Q C 2.493 178.469 176.000 -0.041 0.000 0.978 45 Q CA 1.449 57.231 55.803 -0.036 0.000 0.844 45 Q CB -0.169 28.554 28.738 -0.024 0.000 0.898 45 Q HN 0.528 nan 8.270 nan 0.000 0.426 46 R N 0.170 120.661 120.500 -0.014 0.000 2.083 46 R HA -0.168 4.173 4.340 0.002 0.000 0.237 46 R C 2.292 178.568 176.300 -0.041 0.000 1.137 46 R CA 1.214 57.314 56.100 0.001 0.000 0.951 46 R CB -0.464 29.886 30.300 0.084 0.000 0.851 46 R HN 0.165 nan 8.270 nan 0.000 0.434 47 L N 1.115 122.349 121.223 0.018 0.000 2.083 47 L HA -0.171 4.171 4.340 0.002 0.000 0.209 47 L C 2.041 178.842 176.870 -0.114 0.000 1.083 47 L CA 1.773 56.614 54.840 0.003 0.000 0.752 47 L CB -0.349 41.745 42.059 0.060 0.000 0.899 47 L HN 0.108 nan 8.230 nan 0.000 0.433 48 Q N -0.695 119.043 119.800 -0.103 0.000 2.084 48 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 48 Q C 2.382 178.263 176.000 -0.198 0.000 0.978 48 Q CA 1.759 57.479 55.803 -0.138 0.000 0.844 48 Q CB -0.765 27.906 28.738 -0.111 0.000 0.898 48 Q HN 0.471 nan 8.270 nan 0.000 0.426 49 V N 1.347 121.149 119.914 -0.187 0.000 2.295 49 V HA -0.272 3.849 4.120 0.002 0.000 0.246 49 V C 2.416 178.337 176.094 -0.288 0.000 1.049 49 V CA 1.808 63.980 62.300 -0.213 0.000 1.024 49 V CB -1.162 30.567 31.823 -0.157 0.000 0.648 49 V HN 0.338 nan 8.190 nan 0.000 0.447 50 A N -0.448 122.136 122.820 -0.393 0.000 1.883 50 A HA -0.192 4.129 4.320 0.002 0.000 0.217 50 A C 1.575 178.952 177.584 -0.344 0.000 1.186 50 A CA 1.342 53.051 52.037 -0.545 0.000 0.624 50 A CB -0.369 17.907 19.000 -1.206 0.000 0.822 50 A HN 0.568 nan 8.150 nan 0.000 0.444 54 K N 1.427 121.761 120.400 -0.109 0.000 2.148 54 K HA -0.085 4.237 4.320 0.002 0.000 0.204 54 K C 1.459 178.049 176.600 -0.016 0.000 1.050 54 K CA 1.351 57.597 56.287 -0.068 0.000 0.942 54 K CB -0.038 32.418 32.500 -0.073 0.000 0.724 54 K HN 0.374 nan 8.250 nan 0.000 0.446 55 Q N -0.612 119.206 119.800 0.030 0.000 2.482 55 Q HA 0.022 4.363 4.340 0.002 0.000 0.209 55 Q C 0.655 176.748 176.000 0.154 0.000 0.961 55 Q CA 0.523 56.400 55.803 0.123 0.000 0.945 55 Q CB 0.607 29.480 28.738 0.225 0.000 1.012 55 Q HN 0.539 nan 8.270 nan 0.000 0.515 56 G N -0.179 108.687 108.800 0.110 0.000 2.141 56 G HA2 -0.273 3.689 3.960 0.002 0.000 0.231 56 G HA3 -0.273 3.689 3.960 0.002 0.000 0.231 56 G C -0.347 174.579 174.900 0.044 0.000 0.984 56 G CA -0.439 44.683 45.100 0.035 0.000 0.660 56 G HN 0.245 nan 8.290 nan 0.000 0.525 57 Y N 1.981 122.225 120.300 -0.094 0.000 2.457 57 Y HA 0.411 4.963 4.550 0.003 0.000 0.341 57 Y C 1.795 177.626 175.900 -0.115 0.000 1.240 57 Y CA 0.564 58.611 58.100 -0.088 0.000 1.437 57 Y CB 0.435 38.844 38.460 -0.086 0.000 1.328 57 Y HN 0.320 nan 8.280 nan 0.000 0.588 58 T N -1.493 113.098 114.554 0.062 0.000 2.849 58 T HA 0.131 4.482 4.350 0.002 0.000 0.284 58 T C 0.844 175.565 174.700 0.035 0.000 1.004 58 T CA -0.440 61.673 62.100 0.023 0.000 1.021 58 T CB 0.404 69.305 68.868 0.055 0.000 1.013 58 T HN 0.592 nan 8.240 nan 0.000 0.527 59 Y N 1.093 121.413 120.300 0.034 0.000 2.069 59 Y HA -0.160 4.391 4.550 0.002 0.000 0.278 59 Y C 3.046 178.961 175.900 0.026 0.000 1.175 59 Y CA 2.100 60.214 58.100 0.022 0.000 1.134 59 Y CB -0.943 37.524 38.460 0.012 0.000 0.965 59 Y HN 0.861 nan 8.280 nan 0.000 0.498 60 A N -0.422 122.526 122.820 0.214 0.000 1.892 60 A HA -0.247 4.074 4.320 0.002 0.000 0.218 60 A C 2.243 179.889 177.584 0.103 0.000 1.188 60 A CA 2.500 54.612 52.037 0.125 0.000 0.631 60 A CB -1.308 17.744 19.000 0.086 0.000 0.822 60 A HN 0.469 nan 8.150 nan 0.000 0.447 61 T N 0.165 114.787 114.554 0.113 0.000 2.821 61 T HA -0.058 4.293 4.350 0.002 0.000 0.267 61 T C 1.798 176.567 174.700 0.115 0.000 1.046 61 T CA 1.391 63.571 62.100 0.133 0.000 1.139 61 T CB -0.404 68.583 68.868 0.198 0.000 0.871 61 T HN 0.421 nan 8.240 nan 0.000 0.454 62 I N 0.978 121.599 120.570 0.084 0.000 2.163 62 I HA -0.192 3.979 4.170 0.002 0.000 0.243 62 I C 2.790 178.907 176.117 0.000 0.000 1.085 62 I CA 1.458 62.751 61.300 -0.012 0.000 1.347 62 I CB -0.324 37.640 38.000 -0.060 0.000 1.044 62 I HN 0.319 nan 8.210 nan 0.000 0.408 63 E N 0.419 120.647 120.200 0.047 0.000 2.058 63 E HA -0.264 4.087 4.350 0.002 0.000 0.194 63 E C 2.275 178.891 176.600 0.025 0.000 0.997 63 E CA 1.236 57.661 56.400 0.042 0.000 0.801 63 E CB 0.105 29.843 29.700 0.064 0.000 0.746 63 E HN 0.417 nan 8.360 nan 0.000 0.450 64 Q N 0.047 119.867 119.800 0.034 0.000 2.046 64 Q HA -0.152 4.190 4.340 0.002 0.000 0.200 64 Q C 2.013 178.023 176.000 0.017 0.000 0.975 64 Q CA 1.079 56.898 55.803 0.027 0.000 0.836 64 Q CB -0.061 28.699 28.738 0.037 0.000 0.896 64 Q HN 0.313 nan 8.270 nan 0.000 0.428 65 E N 0.216 120.423 120.200 0.013 0.000 2.230 65 E HA -0.048 4.303 4.350 0.002 0.000 0.192 65 E C 1.979 178.560 176.600 -0.033 0.000 0.987 65 E CA 1.018 57.416 56.400 -0.005 0.000 0.841 65 E CB 0.073 29.772 29.700 -0.001 0.000 0.783 65 E HN 0.349 nan 8.360 nan 0.000 0.481 66 S N -1.018 114.657 115.700 -0.042 0.000 2.470 66 S HA 0.159 4.631 4.470 0.002 0.000 0.222 66 S C 1.794 176.377 174.600 -0.028 0.000 1.024 66 S CA 0.834 59.002 58.200 -0.052 0.000 0.931 66 S CB 0.269 63.427 63.200 -0.071 0.000 0.791 66 S HN 0.253 nan 8.310 nan 0.000 0.513 67 G N 1.290 110.083 108.800 -0.013 0.000 2.184 67 G HA2 -0.153 3.808 3.960 0.002 0.000 0.264 67 G HA3 -0.153 3.808 3.960 0.002 0.000 0.264 67 G C 0.287 175.186 174.900 -0.002 0.000 0.975 67 G CA 0.208 45.306 45.100 -0.004 0.000 0.642 67 G HN 1.302 nan 8.290 nan 0.000 0.536 68 A N 0.199 123.016 122.820 -0.004 0.000 2.322 68 A HA 0.782 5.103 4.320 0.002 0.000 0.269 68 A C 1.008 178.601 177.584 0.015 0.000 1.094 68 A CA 0.899 52.937 52.037 0.002 0.000 0.807 68 A CB 0.534 19.531 19.000 -0.005 0.000 1.047 68 A HN 1.939 nan 8.150 nan 0.000 0.487 69 S N 0.242 115.953 115.700 0.018 0.000 2.614 69 S HA 0.263 4.734 4.470 0.002 0.000 0.265 69 S C 1.288 175.910 174.600 0.036 0.000 1.303 69 S CA 0.230 58.444 58.200 0.023 0.000 1.000 69 S CB 0.589 63.800 63.200 0.020 0.000 0.935 69 S HN 1.326 nan 8.310 nan 0.000 0.551 70 T N -1.345 113.230 114.554 0.035 0.000 2.881 70 T HA -0.053 4.298 4.350 0.002 0.000 0.270 70 T C 1.856 176.586 174.700 0.050 0.000 1.068 70 T CA 0.987 63.114 62.100 0.046 0.000 1.131 70 T CB -0.888 67.985 68.868 0.009 0.000 0.871 70 T HN 0.866 nan 8.240 nan 0.000 0.479 71 A N 1.601 124.443 122.820 0.037 0.000 1.897 71 A HA 0.028 4.349 4.320 0.002 0.000 0.215 71 A C 2.623 180.237 177.584 0.050 0.000 1.181 71 A CA 1.823 53.884 52.037 0.041 0.000 0.620 71 A CB -1.318 17.700 19.000 0.030 0.000 0.821 71 A HN 0.524 nan 8.150 nan 0.000 0.443 72 T N 0.499 115.079 114.554 0.043 0.000 2.746 72 T HA -0.089 4.262 4.350 0.002 0.000 0.267 72 T C 1.792 176.519 174.700 0.045 0.000 1.039 72 T CA 1.535 63.660 62.100 0.041 0.000 1.142 72 T CB -0.426 68.458 68.868 0.027 0.000 0.866 72 T HN 0.417 nan 8.240 nan 0.000 0.444 73 I N 0.999 121.601 120.570 0.052 0.000 2.163 73 I HA -0.200 3.971 4.170 0.002 0.000 0.243 73 I C 2.790 178.959 176.117 0.087 0.000 1.085 73 I CA 1.056 62.392 61.300 0.060 0.000 1.347 73 I CB -0.455 37.611 38.000 0.111 0.000 1.044 73 I HN 0.232 nan 8.210 nan 0.000 0.408 74 S N 0.637 116.407 115.700 0.116 0.000 2.370 74 S HA -0.203 4.268 4.470 0.002 0.000 0.226 74 S C 2.208 176.874 174.600 0.110 0.000 1.033 74 S CA 1.469 59.745 58.200 0.126 0.000 1.011 74 S CB -0.186 63.080 63.200 0.109 0.000 0.852 74 S HN 0.318 nan 8.310 nan 0.000 0.457 75 R N -0.022 120.534 120.500 0.094 0.000 2.092 75 R HA -0.023 4.318 4.340 0.002 0.000 0.231 75 R C 2.265 178.630 176.300 0.108 0.000 1.119 75 R CA 1.483 57.645 56.100 0.103 0.000 0.970 75 R CB -0.541 29.811 30.300 0.087 0.000 0.864 75 R HN 0.345 nan 8.270 nan 0.000 0.440 76 V N 1.414 121.371 119.914 0.072 0.000 2.295 76 V HA -0.279 3.842 4.120 0.002 0.000 0.246 76 V C 2.374 178.474 176.094 0.010 0.000 1.049 76 V CA 1.809 64.132 62.300 0.038 0.000 1.024 76 V CB -0.467 31.308 31.823 -0.079 0.000 0.648 76 V HN 0.309 nan 8.190 nan 0.000 0.447 77 K N 0.012 120.409 120.400 -0.006 0.000 2.063 77 K HA -0.210 4.111 4.320 0.002 0.000 0.208 77 K C 2.402 178.992 176.600 -0.016 0.000 1.048 77 K CA 1.582 57.847 56.287 -0.036 0.000 0.928 77 K CB -0.146 32.346 32.500 -0.014 0.000 0.713 77 K HN 0.341 nan 8.250 nan 0.000 0.442 78 R N -0.083 120.475 120.500 0.097 0.000 2.081 78 R HA -0.072 4.269 4.340 0.002 0.000 0.235 78 R C 2.467 178.894 176.300 0.211 0.000 1.131 78 R CA 1.611 57.850 56.100 0.232 0.000 0.960 78 R CB -0.250 30.264 30.300 0.357 0.000 0.856 78 R HN 0.160 nan 8.270 nan 0.000 0.436 79 S N 1.187 116.993 115.700 0.176 0.000 2.383 79 S HA -0.046 4.426 4.470 0.002 0.000 0.227 79 S C 1.962 176.649 174.600 0.144 0.000 1.026 79 S CA 0.905 59.218 58.200 0.188 0.000 0.981 79 S CB -0.107 63.246 63.200 0.255 0.000 0.818 79 S HN 0.218 nan 8.310 nan 0.000 0.472 80 L N 1.040 122.311 121.223 0.080 0.000 2.131 80 L HA -0.155 4.187 4.340 0.002 0.000 0.210 80 L C 2.618 179.427 176.870 -0.100 0.000 1.092 80 L CA 1.141 55.983 54.840 0.003 0.000 0.759 80 L CB -0.431 41.582 42.059 -0.077 0.000 0.903 80 L HN 0.377 nan 8.230 nan 0.000 0.435 81 Q N -1.399 118.264 119.800 -0.228 0.000 2.107 81 Q HA -0.080 4.262 4.340 0.002 0.000 0.195 81 Q C 1.492 177.222 176.000 -0.451 0.000 0.964 81 Q CA 1.093 56.580 55.803 -0.527 0.000 0.833 81 Q CB 0.096 28.175 28.738 -1.099 0.000 0.910 81 Q HN 0.514 nan 8.270 nan 0.000 0.465 82 W N 0.168 121.488 121.300 0.034 0.000 3.008 82 W HA 0.372 5.032 4.660 0.001 0.000 0.355 82 W C 0.749 177.284 176.519 0.027 0.000 1.095 82 W CA 0.024 57.385 57.345 0.027 0.000 1.738 82 W CB 0.141 29.616 29.460 0.026 0.000 1.091 82 W HN 0.099 nan 8.180 nan 0.000 0.574 83 G N 1.141 110.051 108.800 0.184 0.000 2.666 83 G HA2 -0.004 3.957 3.960 0.002 0.000 0.207 83 G HA3 -0.004 3.957 3.960 0.002 0.000 0.207 83 G C 0.654 175.599 174.900 0.076 0.000 1.481 83 G CA -0.187 44.988 45.100 0.126 0.000 1.071 83 G HN -0.089 nan 8.290 nan 0.000 0.572 84 N N 0.616 119.337 118.700 0.036 0.000 2.235 84 N HA 0.109 4.850 4.740 0.002 0.000 0.209 84 N C -0.340 175.169 175.510 -0.003 0.000 1.122 84 N CA 0.162 53.217 53.050 0.009 0.000 0.845 84 N CB 0.647 39.122 38.487 -0.020 0.000 1.004 84 N HN 0.451 nan 8.380 nan 0.000 0.499 85 D N -0.220 120.188 120.400 0.014 0.000 3.059 85 D HA -0.209 4.432 4.640 0.002 0.000 0.220 85 D C 1.001 177.300 176.300 -0.002 0.000 1.169 85 D CA 0.871 54.880 54.000 0.016 0.000 0.902 85 D CB -1.063 39.742 40.800 0.008 0.000 1.116 85 D HN 0.417 nan 8.370 nan 0.000 0.417 86 A N -0.688 122.102 122.820 -0.049 0.000 1.968 86 A HA -0.094 4.227 4.320 0.002 0.000 0.217 86 A C 1.842 179.371 177.584 -0.091 0.000 1.169 86 A CA 0.944 52.915 52.037 -0.110 0.000 0.638 86 A CB -0.392 18.490 19.000 -0.197 0.000 0.812 86 A HN 0.300 nan 8.150 nan 0.000 0.446 87 Y N 1.244 121.523 120.300 -0.035 0.000 2.181 87 Y HA -0.095 4.456 4.550 0.001 0.000 0.288 87 Y C 1.959 177.837 175.900 -0.038 0.000 1.146 87 Y CA 1.072 59.149 58.100 -0.039 0.000 1.164 87 Y CB -1.210 37.225 38.460 -0.042 0.000 0.982 87 Y HN 0.138 nan 8.280 nan 0.000 0.515 91 L N 1.485 122.728 121.223 0.033 0.000 2.093 91 L HA -0.066 4.275 4.340 0.002 0.000 0.208 91 L C 2.233 179.109 176.870 0.011 0.000 1.085 91 L CA 2.328 57.182 54.840 0.023 0.000 0.755 91 L CB -0.551 41.524 42.059 0.026 0.000 0.904 91 L HN 0.446 nan 8.230 nan 0.000 0.435 92 D N -0.248 120.158 120.400 0.010 0.000 2.117 92 D HA -0.104 4.538 4.640 0.002 0.000 0.198 92 D C 1.405 177.706 176.300 0.002 0.000 0.982 92 D CA 0.733 54.735 54.000 0.004 0.000 0.828 92 D CB 0.266 41.067 40.800 0.002 0.000 0.967 92 D HN 0.088 nan 8.370 nan 0.000 0.464 96 I N 0.027 120.598 120.570 0.003 0.000 2.657 96 I HA -0.044 4.127 4.170 0.002 0.000 0.261 96 I C 1.452 177.570 176.117 0.002 0.000 1.212 96 I CA 1.301 62.603 61.300 0.003 0.000 1.453 96 I CB -0.016 37.986 38.000 0.004 0.000 1.092 96 I HN 0.311 nan 8.210 nan 0.000 0.452 97 E N 1.206 121.407 120.200 0.002 0.000 2.478 97 E HA 0.089 4.440 4.350 0.002 0.000 0.194 97 E C 0.827 177.427 176.600 0.000 0.000 1.045 97 E CA 0.762 57.163 56.400 0.001 0.000 0.868 97 E CB -0.140 29.561 29.700 0.001 0.000 0.885 97 E HN 0.717 nan 8.360 nan 0.000 0.505 98 T N -1.002 113.552 114.554 0.000 0.000 2.918 98 T HA 0.550 4.901 4.350 0.002 0.000 0.286 98 T C -0.054 174.646 174.700 -0.001 0.000 1.026 98 T CA -0.913 61.187 62.100 -0.000 0.000 1.031 98 T CB 2.562 71.430 68.868 -0.001 0.000 1.046 98 T HN -0.172 nan 8.240 nan 0.000 0.479 99 N N 0.000 118.699 118.700 -0.001 0.000 1.763 99 N HA 0.000 4.741 4.740 0.002 0.000 0.220 99 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 99 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667