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 2gya_1_T DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 F N 1.714 121.670 119.950 0.010 0.000 2.502 2 F HA 0.227 4.754 4.527 -0.000 0.000 0.371 2 F C 0.852 176.653 175.800 0.002 0.000 1.083 2 F CA -0.200 57.819 58.000 0.032 0.000 1.174 2 F CB 0.955 40.018 39.000 0.104 0.000 1.096 2 F HN 0.330 nan 8.300 nan 0.000 0.545 3 T N 6.159 120.818 114.554 0.175 0.000 2.743 3 T HA 0.511 4.861 4.350 -0.000 0.000 0.293 3 T C -0.028 174.699 174.700 0.044 0.000 0.945 3 T CA -0.225 61.918 62.100 0.072 0.000 1.030 3 T CB 0.537 69.429 68.868 0.040 0.000 0.912 3 T HN 0.319 nan 8.240 nan 0.000 0.483 4 I N 3.302 123.886 120.570 0.023 0.000 2.689 4 I HA 0.399 4.569 4.170 -0.000 0.000 0.299 4 I C -0.124 175.981 176.117 -0.020 0.000 1.059 4 I CA -1.196 60.108 61.300 0.008 0.000 1.055 4 I CB 2.056 40.073 38.000 0.028 0.000 1.243 4 I HN 0.448 nan 8.210 nan 0.000 0.425 5 N N 3.402 122.092 118.700 -0.018 0.000 2.492 5 N HA 0.823 5.563 4.740 -0.000 0.000 0.289 5 N C -0.670 174.817 175.510 -0.039 0.000 1.133 5 N CA -0.298 52.736 53.050 -0.027 0.000 0.961 5 N CB 2.295 40.772 38.487 -0.017 0.000 1.186 5 N HN 0.781 nan 8.380 nan 0.000 0.493 6 A N 0.265 123.056 122.820 -0.047 0.000 2.511 6 A HA 0.599 4.919 4.320 -0.000 0.000 0.293 6 A C -1.137 176.417 177.584 -0.050 0.000 1.098 6 A CA -0.548 51.452 52.037 -0.062 0.000 0.643 6 A CB 1.514 20.459 19.000 -0.092 0.000 1.302 6 A HN 0.493 nan 8.150 nan 0.000 0.446 7 E N -1.188 118.981 120.200 -0.052 0.000 2.469 7 E HA 0.668 5.018 4.350 -0.000 0.000 0.237 7 E C -1.179 175.401 176.600 -0.033 0.000 0.840 7 E CA -0.497 55.882 56.400 -0.036 0.000 0.894 7 E CB 1.550 31.234 29.700 -0.027 0.000 1.681 7 E HN 0.540 nan 8.360 nan 0.000 0.401 8 V N 1.743 121.645 119.914 -0.020 0.000 2.555 8 V HA 0.372 4.492 4.120 -0.000 0.000 0.302 8 V C 0.064 176.155 176.094 -0.005 0.000 1.038 8 V CA -0.846 61.447 62.300 -0.011 0.000 0.887 8 V CB 1.630 33.449 31.823 -0.006 0.000 0.991 8 V HN 0.354 nan 8.190 nan 0.000 0.434 9 R N 3.445 123.947 120.500 0.004 0.000 2.351 9 R HA 0.225 4.565 4.340 -0.000 0.000 0.321 9 R C 0.670 176.977 176.300 0.011 0.000 1.182 9 R CA 0.023 56.129 56.100 0.011 0.000 1.011 9 R CB 0.341 30.656 30.300 0.025 0.000 1.048 9 R HN 0.701 nan 8.270 nan 0.000 0.490 10 K N 1.443 121.848 120.400 0.008 0.000 2.078 10 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 10 K C 0.135 176.740 176.600 0.009 0.000 1.043 10 K CA 0.782 57.074 56.287 0.007 0.000 0.960 10 K CB 0.363 32.866 32.500 0.005 0.000 0.761 10 K HN 0.420 nan 8.250 nan 0.000 0.448 11 E N 2.740 122.945 120.200 0.008 0.000 1.964 11 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 11 E C -0.985 175.621 176.600 0.010 0.000 1.120 11 E CA -0.135 56.270 56.400 0.009 0.000 1.061 11 E CB 0.504 30.208 29.700 0.008 0.000 1.190 11 E HN 0.191 nan 8.360 nan 0.000 0.459 12 Q N 1.460 121.266 119.800 0.011 0.000 2.359 12 Q HA 0.280 4.620 4.340 -0.000 0.000 0.249 12 Q C 0.179 176.182 176.000 0.006 0.000 1.181 12 Q CA -0.230 55.578 55.803 0.010 0.000 0.897 12 Q CB 0.847 29.591 28.738 0.010 0.000 1.424 12 Q HN 0.483 nan 8.270 nan 0.000 0.478 13 G N 1.049 109.854 108.800 0.008 0.000 2.576 13 G HA2 0.133 4.093 3.960 -0.000 0.000 0.290 13 G HA3 0.133 4.093 3.960 -0.000 0.000 0.290 13 G C -0.444 174.464 174.900 0.014 0.000 1.442 13 G CA -0.669 44.437 45.100 0.009 0.000 0.792 13 G HN 0.444 nan 8.290 nan 0.000 0.491 14 K N -0.646 119.765 120.400 0.018 0.000 2.103 14 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 14 K C 2.304 178.924 176.600 0.034 0.000 1.052 14 K CA 1.758 58.063 56.287 0.031 0.000 0.945 14 K CB -0.485 32.038 32.500 0.037 0.000 0.722 14 K HN 0.531 nan 8.250 nan 0.000 0.443 15 G N 0.527 109.343 108.800 0.026 0.000 2.421 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 15 G C 1.550 176.462 174.900 0.020 0.000 1.171 15 G CA 0.847 45.961 45.100 0.024 0.000 0.775 15 G HN 0.408 nan 8.290 nan 0.000 0.543 16 A N 0.390 123.220 122.820 0.017 0.000 1.969 16 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 16 A C 2.598 180.192 177.584 0.017 0.000 1.169 16 A CA 2.154 54.200 52.037 0.015 0.000 0.635 16 A CB -0.640 18.368 19.000 0.013 0.000 0.810 16 A HN 0.413 nan 8.150 nan 0.000 0.445 17 S N -0.464 115.250 115.700 0.023 0.000 2.368 17 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 17 S C 2.135 176.745 174.600 0.017 0.000 1.029 17 S CA 1.281 59.499 58.200 0.030 0.000 0.988 17 S CB -0.322 62.903 63.200 0.042 0.000 0.838 17 S HN 0.628 nan 8.310 nan 0.000 0.462 18 R N 0.295 120.805 120.500 0.018 0.000 2.148 18 R HA 0.105 4.445 4.340 -0.000 0.000 0.227 18 R C 2.559 178.858 176.300 -0.002 0.000 1.103 18 R CA 0.966 57.070 56.100 0.008 0.000 0.983 18 R CB -0.163 30.157 30.300 0.034 0.000 0.874 18 R HN 0.390 nan 8.270 nan 0.000 0.451 19 R N 0.265 120.767 120.500 0.004 0.000 2.153 19 R HA 0.017 4.357 4.340 -0.000 0.000 0.218 19 R C 2.105 178.403 176.300 -0.004 0.000 1.072 19 R CA 0.792 56.892 56.100 0.001 0.000 0.990 19 R CB -0.043 30.260 30.300 0.005 0.000 0.889 19 R HN 0.217 nan 8.270 nan 0.000 0.452 20 L N -0.151 121.072 121.223 -0.001 0.000 2.127 20 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 20 L C 2.355 179.214 176.870 -0.017 0.000 1.080 20 L CA 1.018 55.860 54.840 0.003 0.000 0.768 20 L CB -0.313 41.757 42.059 0.019 0.000 0.924 20 L HN 0.053 nan 8.230 nan 0.000 0.444 21 R N 0.373 120.845 120.500 -0.047 0.000 2.152 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 21 R C 2.308 178.519 176.300 -0.148 0.000 1.117 21 R CA 1.217 57.228 56.100 -0.149 0.000 0.981 21 R CB -0.431 29.754 30.300 -0.190 0.000 0.870 21 R HN 0.337 nan 8.270 nan 0.000 0.451 22 A N 0.844 123.619 122.820 -0.074 0.000 2.014 22 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 22 A C 1.967 179.531 177.584 -0.034 0.000 1.163 22 A CA 1.307 53.315 52.037 -0.048 0.000 0.652 22 A CB -0.059 18.928 19.000 -0.022 0.000 0.808 22 A HN 0.333 nan 8.150 nan 0.000 0.449 23 A N -0.857 121.948 122.820 -0.026 0.000 2.423 23 A HA 0.370 4.690 4.320 -0.000 0.000 0.246 23 A C 0.426 178.015 177.584 0.008 0.000 1.278 23 A CA 0.155 52.190 52.037 -0.005 0.000 0.903 23 A CB -0.755 18.247 19.000 0.003 0.000 0.997 23 A HN 0.605 nan 8.150 nan 0.000 0.510 24 N N -0.272 118.417 118.700 -0.018 0.000 2.791 24 N HA -0.115 4.625 4.740 -0.000 0.000 0.250 24 N C -1.233 174.361 175.510 0.140 0.000 1.082 24 N CA 0.654 53.724 53.050 0.032 0.000 0.680 24 N CB -0.830 37.715 38.487 0.096 0.000 0.918 24 N HN 0.555 nan 8.380 nan 0.000 0.555 25 K N 0.765 121.231 120.400 0.109 0.000 2.542 25 K HA 0.546 4.866 4.320 -0.000 0.000 0.259 25 K C -1.127 175.631 176.600 0.263 0.000 0.932 25 K CA -0.685 55.723 56.287 0.202 0.000 0.820 25 K CB 1.616 34.160 32.500 0.073 0.000 1.345 25 K HN 0.149 nan 8.250 nan 0.000 0.432 26 F N -0.077 119.927 119.950 0.090 0.000 2.613 26 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 26 F C -2.949 172.927 175.800 0.126 0.000 1.075 26 F CA -2.978 55.082 58.000 0.100 0.000 0.945 26 F CB 0.890 39.987 39.000 0.162 0.000 1.310 26 F HN 0.233 nan 8.300 nan 0.000 0.467 27 P HA 0.594 nan 4.420 nan 0.000 0.278 27 P C -1.439 175.962 177.300 0.169 0.000 1.258 27 P CA -0.242 62.928 63.100 0.118 0.000 0.811 27 P CB 1.898 33.725 31.700 0.211 0.000 1.063 28 A N 1.394 124.291 122.820 0.129 0.000 2.605 28 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 28 A C -1.657 176.004 177.584 0.127 0.000 1.062 28 A CA -0.533 51.511 52.037 0.012 0.000 0.682 28 A CB 1.355 20.401 19.000 0.076 0.000 1.278 28 A HN 0.512 nan 8.150 nan 0.000 0.410 29 I N 1.879 122.486 120.570 0.062 0.000 2.509 29 I HA 0.645 4.815 4.170 -0.000 0.000 0.293 29 I C -1.360 174.802 176.117 0.075 0.000 1.020 29 I CA -1.075 60.307 61.300 0.137 0.000 1.088 29 I CB 1.328 39.471 38.000 0.239 0.000 1.267 29 I HN 0.614 nan 8.210 nan 0.000 0.430 30 I N 8.646 129.253 120.570 0.062 0.000 2.436 30 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 30 I C -1.242 174.874 176.117 -0.002 0.000 1.010 30 I CA -0.763 60.511 61.300 -0.043 0.000 1.098 30 I CB 1.773 39.761 38.000 -0.020 0.000 1.266 30 I HN 0.448 nan 8.210 nan 0.000 0.434 31 Y N 2.927 123.272 120.300 0.075 0.000 2.545 31 Y HA 0.910 5.460 4.550 -0.000 0.000 0.348 31 Y C -0.110 175.813 175.900 0.038 0.000 1.002 31 Y CA -2.233 55.896 58.100 0.049 0.000 1.039 31 Y CB 1.849 40.336 38.460 0.046 0.000 1.271 31 Y HN 0.530 nan 8.280 nan 0.000 0.467 32 G N 0.752 109.715 108.800 0.271 0.000 3.430 32 G HA2 0.536 4.496 3.960 -0.000 0.000 0.298 32 G HA3 0.536 4.496 3.960 -0.000 0.000 0.298 32 G C 0.291 175.261 174.900 0.115 0.000 2.115 32 G CA 0.145 45.351 45.100 0.176 0.000 0.686 32 G HN 1.516 nan 8.290 nan 0.000 0.404 33 G N 3.330 112.195 108.800 0.108 0.000 2.692 33 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.339 33 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.339 33 G C 1.776 176.702 174.900 0.044 0.000 1.226 33 G CA 1.393 46.527 45.100 0.056 0.000 0.979 33 G HN 1.427 nan 8.290 nan 0.000 0.549 34 K N 2.072 122.492 120.400 0.034 0.000 2.362 34 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 34 K C 0.581 177.200 176.600 0.031 0.000 1.046 34 K CA 1.320 57.623 56.287 0.027 0.000 0.952 34 K CB -0.110 32.402 32.500 0.019 0.000 0.753 34 K HN 0.522 nan 8.250 nan 0.000 0.466 35 E N 1.657 121.882 120.200 0.041 0.000 2.338 35 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 35 E C -0.488 176.145 176.600 0.054 0.000 1.029 35 E CA -0.114 56.311 56.400 0.041 0.000 0.872 35 E CB 1.061 30.785 29.700 0.040 0.000 1.015 35 E HN 0.305 nan 8.360 nan 0.000 0.417 36 A N 5.287 128.134 122.820 0.044 0.000 2.492 36 A HA 0.296 4.616 4.320 -0.000 0.000 0.254 36 A C -1.983 175.641 177.584 0.067 0.000 1.091 36 A CA -1.059 51.008 52.037 0.049 0.000 0.768 36 A CB -0.426 18.595 19.000 0.035 0.000 1.028 36 A HN 0.312 nan 8.150 nan 0.000 0.498 37 P HA 0.254 nan 4.420 nan 0.000 0.265 37 P C -0.809 176.543 177.300 0.087 0.000 1.193 37 P CA 0.119 63.292 63.100 0.122 0.000 0.765 37 P CB 0.409 32.194 31.700 0.141 0.000 0.823 38 L N 2.889 124.160 121.223 0.081 0.000 2.408 38 L HA 0.736 5.076 4.340 -0.000 0.000 0.268 38 L C -1.012 175.899 176.870 0.068 0.000 0.986 38 L CA -0.884 53.990 54.840 0.057 0.000 0.820 38 L CB 1.802 43.879 42.059 0.030 0.000 1.303 38 L HN 0.393 nan 8.230 nan 0.000 0.411 39 A N 6.369 129.227 122.820 0.064 0.000 2.276 39 A HA 0.785 5.105 4.320 -0.000 0.000 0.316 39 A C -0.470 177.139 177.584 0.042 0.000 1.229 39 A CA -0.472 51.612 52.037 0.077 0.000 0.851 39 A CB 0.160 19.209 19.000 0.081 0.000 1.165 39 A HN 0.838 nan 8.150 nan 0.000 0.513 40 I N -1.329 119.259 120.570 0.031 0.000 3.239 40 I HA 0.707 4.877 4.170 -0.000 0.000 0.314 40 I C -0.757 175.326 176.117 -0.057 0.000 1.126 40 I CA -1.028 60.261 61.300 -0.018 0.000 0.973 40 I CB 2.271 40.245 38.000 -0.043 0.000 1.252 40 I HN 0.555 nan 8.210 nan 0.000 0.463 41 E N 3.124 123.269 120.200 -0.091 0.000 2.129 41 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 41 E C -1.238 175.231 176.600 -0.218 0.000 0.900 41 E CA -0.595 55.718 56.400 -0.145 0.000 0.755 41 E CB 2.336 31.992 29.700 -0.074 0.000 1.117 41 E HN 0.416 nan 8.360 nan 0.000 0.410 42 L N 1.571 122.519 121.223 -0.458 0.000 2.358 42 L HA 0.349 4.689 4.340 -0.000 0.000 0.268 42 L C 0.446 177.190 176.870 -0.210 0.000 1.032 42 L CA -0.972 53.612 54.840 -0.426 0.000 0.805 42 L CB 0.966 42.632 42.059 -0.655 0.000 1.253 42 L HN 0.516 nan 8.230 nan 0.000 0.452 43 D N -0.296 120.121 120.400 0.028 0.000 2.348 43 D HA -0.012 4.628 4.640 -0.000 0.000 0.253 43 D C 0.596 177.139 176.300 0.405 0.000 1.161 43 D CA 0.145 54.246 54.000 0.168 0.000 0.876 43 D CB 1.162 42.016 40.800 0.091 0.000 1.160 43 D HN 0.493 nan 8.370 nan 0.000 0.459 44 H N 3.702 122.957 119.070 0.309 0.000 2.261 44 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 44 H C 1.070 176.433 175.328 0.059 0.000 1.067 44 H CA 1.935 58.118 56.048 0.225 0.000 1.297 44 H CB 0.335 30.166 29.762 0.114 0.000 1.377 44 H HN 0.498 nan 8.280 nan 0.000 0.492 45 D N 0.498 120.957 120.400 0.099 0.000 2.116 45 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 45 D C 2.073 178.333 176.300 -0.066 0.000 0.998 45 D CA 1.417 55.410 54.000 -0.012 0.000 0.836 45 D CB -0.090 40.724 40.800 0.024 0.000 0.951 45 D HN 0.439 nan 8.370 nan 0.000 0.449 46 K N 0.483 120.870 120.400 -0.021 0.000 1.985 46 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 46 K C 2.369 178.909 176.600 -0.100 0.000 1.047 46 K CA 0.854 57.108 56.287 -0.055 0.000 0.932 46 K CB -0.343 32.149 32.500 -0.013 0.000 0.716 46 K HN -0.016 nan 8.250 nan 0.000 0.439 47 V N 2.035 121.929 119.914 -0.033 0.000 2.287 47 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 47 V C 2.441 178.337 176.094 -0.330 0.000 1.053 47 V CA 1.919 64.157 62.300 -0.103 0.000 1.027 47 V CB -0.461 31.484 31.823 0.203 0.000 0.646 47 V HN 0.415 nan 8.190 nan 0.000 0.447 48 M N 0.458 119.845 119.600 -0.356 0.000 2.106 48 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 48 M C 1.995 178.122 176.300 -0.289 0.000 1.068 48 M CA 2.106 57.167 55.300 -0.397 0.000 1.100 48 M CB -0.323 31.999 32.600 -0.462 0.000 1.351 48 M HN 0.407 nan 8.290 nan 0.000 0.404 49 N N -0.150 118.406 118.700 -0.240 0.000 2.300 49 N HA -0.030 4.710 4.740 -0.000 0.000 0.179 49 N C 1.612 176.999 175.510 -0.206 0.000 1.016 49 N CA 1.431 54.369 53.050 -0.188 0.000 0.876 49 N CB -0.191 38.202 38.487 -0.157 0.000 0.979 49 N HN 0.529 nan 8.380 nan 0.000 0.432 50 M N 0.680 120.105 119.600 -0.292 0.000 2.236 50 M HA -0.116 4.364 4.480 -0.000 0.000 0.266 50 M C 1.969 178.056 176.300 -0.355 0.000 1.070 50 M CA 1.083 56.229 55.300 -0.256 0.000 1.137 50 M CB -0.263 32.197 32.600 -0.232 0.000 1.378 50 M HN 0.004 nan 8.290 nan 0.000 0.426 51 Q N 1.006 120.315 119.800 -0.819 0.000 2.437 51 Q HA 0.043 4.383 4.340 -0.000 0.000 0.210 51 Q C 1.653 177.592 176.000 -0.101 0.000 0.972 51 Q CA 1.627 56.927 55.803 -0.838 0.000 0.903 51 Q CB -0.762 27.527 28.738 -0.748 0.000 0.967 51 Q HN 0.421 nan 8.270 nan 0.000 0.486 52 A N 1.025 123.789 122.820 -0.092 0.000 2.016 52 A HA 0.001 4.320 4.320 -0.000 0.000 0.217 52 A C 0.715 178.355 177.584 0.094 0.000 1.162 52 A CA 0.402 52.444 52.037 0.008 0.000 0.662 52 A CB -0.081 18.896 19.000 -0.038 0.000 0.812 52 A HN 0.266 nan 8.150 nan 0.000 0.450 53 K N 0.765 121.252 120.400 0.145 0.000 2.219 53 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 53 K C 1.196 177.978 176.600 0.303 0.000 1.104 53 K CA 0.163 56.584 56.287 0.224 0.000 0.925 53 K CB 0.793 33.484 32.500 0.319 0.000 1.261 53 K HN 0.294 nan 8.250 nan 0.000 0.445 54 A N 3.912 126.872 122.820 0.233 0.000 1.942 54 A HA -0.332 3.988 4.320 -0.000 0.000 0.227 54 A C 1.946 179.707 177.584 0.295 0.000 1.445 54 A CA 2.400 54.579 52.037 0.237 0.000 0.704 54 A CB -0.525 18.543 19.000 0.113 0.000 0.841 54 A HN 0.894 nan 8.150 nan 0.000 0.495 55 E N -0.888 119.427 120.200 0.191 0.000 2.393 55 E HA -0.254 4.096 4.350 -0.000 0.000 0.201 55 E C 1.625 178.267 176.600 0.070 0.000 1.025 55 E CA 1.448 57.902 56.400 0.091 0.000 0.856 55 E CB -0.806 28.894 29.700 0.001 0.000 0.771 55 E HN 0.705 nan 8.360 nan 0.000 0.526 56 F N 1.774 121.763 119.950 0.066 0.000 2.120 56 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 56 F C 1.606 177.373 175.800 -0.055 0.000 1.095 56 F CA 1.501 59.489 58.000 -0.020 0.000 1.249 56 F CB -0.412 38.621 39.000 0.056 0.000 0.995 56 F HN -0.096 nan 8.300 nan 0.000 0.480 57 Y N -0.355 119.912 120.300 -0.055 0.000 2.516 57 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 57 Y C 2.630 178.449 175.900 -0.136 0.000 1.131 57 Y CA 0.757 58.775 58.100 -0.136 0.000 1.281 57 Y CB -0.948 37.519 38.460 0.011 0.000 1.013 57 Y HN 0.195 nan 8.280 nan 0.000 0.554 58 S N -1.623 114.093 115.700 0.028 0.000 2.511 58 S HA 0.114 4.584 4.470 -0.000 0.000 0.214 58 S C 0.430 174.970 174.600 -0.100 0.000 0.997 58 S CA -0.394 57.792 58.200 -0.023 0.000 0.908 58 S CB -0.027 63.172 63.200 -0.002 0.000 0.803 58 S HN 0.300 nan 8.310 nan 0.000 0.504 59 E N 0.790 120.878 120.200 -0.186 0.000 2.342 59 E HA 0.296 4.646 4.350 -0.000 0.000 0.257 59 E C -0.683 175.787 176.600 -0.216 0.000 1.150 59 E CA -0.370 55.890 56.400 -0.233 0.000 0.926 59 E CB 1.371 30.841 29.700 -0.382 0.000 1.074 59 E HN 0.077 nan 8.360 nan 0.000 0.449 60 V N 4.205 124.011 119.914 -0.179 0.000 2.584 60 V HA 0.145 4.265 4.120 -0.000 0.000 0.319 60 V C -0.307 175.690 176.094 -0.161 0.000 1.363 60 V CA -0.109 62.101 62.300 -0.150 0.000 1.518 60 V CB -1.128 30.634 31.823 -0.101 0.000 1.514 60 V HN 0.474 nan 8.190 nan 0.000 0.553 61 L N 2.971 124.063 121.223 -0.219 0.000 2.742 61 L HA -0.058 4.282 4.340 -0.000 0.000 0.297 61 L C 0.824 177.607 176.870 -0.144 0.000 1.238 61 L CA 0.936 55.666 54.840 -0.184 0.000 0.895 61 L CB -0.276 41.608 42.059 -0.291 0.000 1.166 61 L HN 0.397 nan 8.230 nan 0.000 0.494 62 T N 4.667 119.178 114.554 -0.073 0.000 3.145 62 T HA 0.373 4.723 4.350 -0.000 0.000 0.348 62 T C 0.249 174.906 174.700 -0.072 0.000 1.299 62 T CA -0.463 61.597 62.100 -0.066 0.000 1.037 62 T CB -0.134 68.718 68.868 -0.027 0.000 1.122 62 T HN 0.196 nan 8.240 nan 0.000 0.600 63 I N 3.601 124.094 120.570 -0.127 0.000 2.379 63 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 63 I C 0.350 176.411 176.117 -0.094 0.000 1.063 63 I CA -0.549 60.672 61.300 -0.132 0.000 1.351 63 I CB 0.717 38.580 38.000 -0.228 0.000 1.410 63 I HN 0.215 nan 8.210 nan 0.000 0.505 64 V N 7.886 127.760 119.914 -0.066 0.000 2.304 64 V HA 0.130 4.250 4.120 -0.000 0.000 0.262 64 V C 0.331 176.396 176.094 -0.050 0.000 1.061 64 V CA -0.629 61.642 62.300 -0.050 0.000 0.872 64 V CB 1.595 33.398 31.823 -0.033 0.000 1.077 64 V HN 0.520 nan 8.190 nan 0.000 0.480 65 V N 5.405 125.288 119.914 -0.052 0.000 2.372 65 V HA 0.289 4.409 4.120 -0.000 0.000 0.261 65 V C 0.886 176.961 176.094 -0.033 0.000 1.055 65 V CA 1.155 63.428 62.300 -0.047 0.000 0.930 65 V CB 0.105 31.899 31.823 -0.049 0.000 1.031 65 V HN 1.092 nan 8.190 nan 0.000 0.479 66 D N 4.601 124.984 120.400 -0.028 0.000 3.958 66 D HA -0.190 4.450 4.640 -0.000 0.000 0.210 66 D C 1.117 177.406 176.300 -0.018 0.000 1.329 66 D CA 2.491 56.478 54.000 -0.021 0.000 2.355 66 D CB -1.467 39.322 40.800 -0.018 0.000 1.233 66 D HN 1.047 nan 8.370 nan 0.000 0.407 67 G N -0.627 108.161 108.800 -0.020 0.000 4.490 67 G HA2 0.436 4.396 3.960 -0.000 0.000 0.233 67 G HA3 0.436 4.396 3.960 -0.000 0.000 0.233 67 G C -0.946 173.943 174.900 -0.019 0.000 1.027 67 G CA 0.361 45.451 45.100 -0.017 0.000 0.829 67 G HN 0.586 nan 8.290 nan 0.000 0.343 68 K N 0.522 120.908 120.400 -0.024 0.000 2.557 68 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 68 K C -0.342 176.237 176.600 -0.035 0.000 0.933 68 K CA -0.977 55.295 56.287 -0.025 0.000 0.820 68 K CB 1.200 33.687 32.500 -0.022 0.000 1.330 68 K HN 0.195 nan 8.250 nan 0.000 0.432 69 E N 2.527 122.705 120.200 -0.036 0.000 2.392 69 E HA 0.300 4.650 4.350 -0.000 0.000 0.256 69 E C -0.183 176.384 176.600 -0.055 0.000 1.145 69 E CA -0.612 55.759 56.400 -0.048 0.000 0.929 69 E CB 0.871 30.545 29.700 -0.043 0.000 0.998 69 E HN 0.640 nan 8.360 nan 0.000 0.442 70 I N -0.483 120.042 120.570 -0.075 0.000 4.398 70 I HA 0.055 4.225 4.170 -0.000 0.000 0.310 70 I C -0.434 175.631 176.117 -0.088 0.000 1.232 70 I CA -0.531 60.722 61.300 -0.079 0.000 1.312 70 I CB 0.286 38.228 38.000 -0.097 0.000 1.347 70 I HN 0.519 nan 8.210 nan 0.000 0.454 71 K N 2.377 122.710 120.400 -0.113 0.000 6.692 71 K HA -0.072 4.248 4.320 -0.000 0.000 0.775 71 K C -0.820 175.699 176.600 -0.135 0.000 2.128 71 K CA 0.294 56.511 56.287 -0.117 0.000 1.684 71 K CB -0.814 31.638 32.500 -0.079 0.000 1.997 71 K HN 0.295 nan 8.250 nan 0.000 0.306 72 V N -1.321 118.480 119.914 -0.189 0.000 3.202 72 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 72 V C -0.976 175.005 176.094 -0.188 0.000 1.283 72 V CA -1.204 60.988 62.300 -0.180 0.000 1.065 72 V CB 2.425 34.114 31.823 -0.224 0.000 1.079 72 V HN 0.532 nan 8.190 nan 0.000 0.448 73 K N 0.951 121.290 120.400 -0.101 0.000 2.316 73 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 73 K C -0.352 176.274 176.600 0.043 0.000 0.934 73 K CA -0.332 55.900 56.287 -0.093 0.000 0.802 73 K CB 2.319 34.782 32.500 -0.061 0.000 1.171 73 K HN 1.201 nan 8.250 nan 0.000 0.426 74 A N 2.177 124.959 122.820 -0.063 0.000 2.462 74 A HA 0.055 4.375 4.320 -0.000 0.000 0.243 74 A C 0.435 178.031 177.584 0.019 0.000 1.076 74 A CA 0.144 52.139 52.037 -0.070 0.000 0.773 74 A CB 0.428 19.108 19.000 -0.533 0.000 1.010 74 A HN 0.720 nan 8.150 nan 0.000 0.493 75 Q N 0.458 120.227 119.800 -0.051 0.000 2.527 75 Q HA 0.178 4.518 4.340 -0.000 0.000 0.194 75 Q C -0.152 175.917 176.000 0.115 0.000 0.963 75 Q CA 0.587 56.422 55.803 0.054 0.000 0.861 75 Q CB 0.218 28.976 28.738 0.032 0.000 1.051 75 Q HN 0.902 nan 8.270 nan 0.000 0.605 76 D N -0.442 119.975 120.400 0.028 0.000 2.581 76 D HA 0.443 5.083 4.640 -0.000 0.000 0.232 76 D C -1.352 174.959 176.300 0.018 0.000 1.143 76 D CA -0.589 53.454 54.000 0.071 0.000 0.881 76 D CB 2.720 43.552 40.800 0.053 0.000 1.500 76 D HN -0.128 nan 8.370 nan 0.000 0.458 77 V N 2.441 122.399 119.914 0.073 0.000 2.482 77 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 77 V C -0.731 175.389 176.094 0.043 0.000 1.026 77 V CA -0.770 61.553 62.300 0.039 0.000 0.856 77 V CB 1.491 33.365 31.823 0.084 0.000 1.001 77 V HN 0.437 nan 8.190 nan 0.000 0.424 78 Q N 4.224 124.055 119.800 0.052 0.000 2.314 78 Q HA 0.482 4.822 4.340 -0.000 0.000 0.257 78 Q C -0.055 175.979 176.000 0.057 0.000 0.975 78 Q CA 0.130 55.975 55.803 0.071 0.000 0.933 78 Q CB 0.892 29.705 28.738 0.126 0.000 1.195 78 Q HN 0.575 nan 8.270 nan 0.000 0.426 79 R N 1.042 121.562 120.500 0.032 0.000 2.532 79 R HA 0.380 4.720 4.340 -0.000 0.000 0.272 79 R C -0.481 175.840 176.300 0.034 0.000 1.032 79 R CA -0.956 55.158 56.100 0.023 0.000 1.089 79 R CB 0.684 30.985 30.300 0.001 0.000 1.098 79 R HN 0.571 nan 8.270 nan 0.000 0.526 80 H N 2.569 121.584 119.070 -0.092 0.000 2.562 80 H HA 0.129 4.685 4.556 -0.000 0.000 0.352 80 H C -1.517 173.691 175.328 -0.200 0.000 1.125 80 H CA -1.430 54.513 56.048 -0.174 0.000 1.379 80 H CB 1.084 30.707 29.762 -0.231 0.000 1.464 80 H HN 0.373 nan 8.280 nan 0.000 0.563 81 P HA -0.162 nan 4.420 nan 0.000 0.196 81 P C 1.025 178.179 177.300 -0.244 0.000 1.130 81 P CA 1.204 64.092 63.100 -0.353 0.000 0.860 81 P CB -0.195 31.306 31.700 -0.332 0.000 0.705 82 Y N 1.510 121.752 120.300 -0.096 0.000 2.173 82 Y HA -0.146 4.404 4.550 -0.000 0.000 0.282 82 Y C 1.019 176.952 175.900 0.055 0.000 1.192 82 Y CA 0.807 58.902 58.100 -0.008 0.000 1.176 82 Y CB -1.689 36.771 38.460 -0.000 0.000 0.969 82 Y HN 0.077 nan 8.280 nan 0.000 0.519 83 K N 0.572 121.009 120.400 0.061 0.000 2.575 83 K HA 0.442 4.762 4.320 -0.000 0.000 0.236 83 K C -3.222 173.422 176.600 0.073 0.000 0.976 83 K CA -2.113 54.274 56.287 0.165 0.000 0.985 83 K CB 1.645 34.319 32.500 0.290 0.000 1.198 83 K HN -0.153 nan 8.250 nan 0.000 0.464 84 P HA -0.100 nan 4.420 nan 0.000 0.242 84 P C -1.185 176.139 177.300 0.040 0.000 1.116 84 P CA 0.719 63.837 63.100 0.030 0.000 0.954 84 P CB 0.057 31.769 31.700 0.020 0.000 0.908 85 K N 1.606 122.037 120.400 0.052 0.000 2.428 85 K HA 0.461 4.781 4.320 -0.000 0.000 0.279 85 K C -0.690 175.931 176.600 0.035 0.000 1.041 85 K CA -1.091 55.244 56.287 0.080 0.000 0.887 85 K CB 1.268 33.826 32.500 0.098 0.000 1.535 85 K HN 0.091 nan 8.250 nan 0.000 0.417 86 L N 2.163 123.422 121.223 0.059 0.000 2.305 86 L HA 0.237 4.577 4.340 -0.000 0.000 0.281 86 L C 1.249 178.095 176.870 -0.038 0.000 1.085 86 L CA 0.173 54.915 54.840 -0.165 0.000 0.813 86 L CB 1.123 42.727 42.059 -0.759 0.000 1.157 86 L HN 0.724 nan 8.230 nan 0.000 0.436 87 Q N 1.753 121.583 119.800 0.050 0.000 2.388 87 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 87 Q C -0.426 175.765 176.000 0.319 0.000 0.946 87 Q CA 0.294 56.198 55.803 0.168 0.000 0.880 87 Q CB 0.776 29.634 28.738 0.200 0.000 0.997 87 Q HN 0.694 nan 8.270 nan 0.000 0.552 88 H N -0.947 118.217 119.070 0.158 0.000 3.123 88 H HA 0.442 4.998 4.556 -0.000 0.000 0.346 88 H C -1.968 173.438 175.328 0.130 0.000 1.138 88 H CA -0.634 55.532 56.048 0.198 0.000 1.273 88 H CB 1.011 30.849 29.762 0.127 0.000 1.926 88 H HN 0.117 nan 8.280 nan 0.000 0.524 89 I N 3.466 123.831 120.570 -0.342 0.000 2.608 89 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 89 I C -0.571 175.114 176.117 -0.721 0.000 1.049 89 I CA -0.447 60.606 61.300 -0.413 0.000 1.063 89 I CB 1.951 39.785 38.000 -0.277 0.000 1.248 89 I HN 0.598 nan 8.210 nan 0.000 0.424 90 D N 4.587 124.622 120.400 -0.609 0.000 2.193 90 D HA 0.661 5.301 4.640 -0.000 0.000 0.249 90 D C -1.101 174.727 176.300 -0.787 0.000 1.034 90 D CA 0.212 53.923 54.000 -0.481 0.000 0.902 90 D CB 1.093 41.829 40.800 -0.106 0.000 1.182 90 D HN 0.085 nan 8.370 nan 0.000 0.436 91 F N 0.307 120.041 119.950 -0.361 0.000 2.599 91 F HA 0.559 5.086 4.527 0.000 0.000 0.311 91 F C -0.575 174.770 175.800 -0.759 0.000 1.076 91 F CA -1.155 56.596 58.000 -0.415 0.000 0.937 91 F CB 1.771 40.599 39.000 -0.287 0.000 1.282 91 F HN 0.045 nan 8.300 nan 0.000 0.460 92 V N 3.556 123.322 119.914 -0.247 0.000 2.577 92 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 92 V C -0.471 175.571 176.094 -0.086 0.000 1.042 92 V CA -0.792 61.356 62.300 -0.254 0.000 0.872 92 V CB 1.513 33.326 31.823 -0.017 0.000 0.998 92 V HN 0.709 nan 8.190 nan 0.000 0.423 93 R N 4.246 124.712 120.500 -0.057 0.000 2.585 93 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 93 R C 0.124 176.410 176.300 -0.024 0.000 1.018 93 R CA 0.823 56.898 56.100 -0.041 0.000 1.072 93 R CB 0.733 31.026 30.300 -0.013 0.000 0.953 93 R HN 0.918 nan 8.270 nan 0.000 0.419 94 A N 0.000 122.794 122.820 -0.044 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 94 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486