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 1qaw_1_G DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.718 174.600 0.197 0.000 1.055 7 S CA 0.000 58.279 58.200 0.131 0.000 1.107 7 S CB 0.000 63.273 63.200 0.121 0.000 0.593 8 D N 2.605 123.122 120.400 0.194 0.000 2.449 8 D HA 0.422 5.062 4.640 0.000 0.000 0.236 8 D C 0.024 176.487 176.300 0.273 0.000 1.149 8 D CA 0.825 54.940 54.000 0.192 0.000 0.878 8 D CB 0.245 41.121 40.800 0.128 0.000 1.198 8 D HN 0.431 nan 8.370 nan 0.000 0.446 9 F N 0.093 120.076 119.950 0.055 0.000 2.650 9 F HA 0.638 5.165 4.527 0.000 0.000 0.320 9 F C -1.087 174.684 175.800 -0.047 0.000 1.091 9 F CA -1.175 56.800 58.000 -0.042 0.000 0.962 9 F CB 0.947 39.919 39.000 -0.046 0.000 1.363 9 F HN 0.106 nan 8.300 nan 0.000 0.482 10 V N 0.113 120.082 119.914 0.091 0.000 2.823 10 V HA 0.867 4.987 4.120 0.000 0.000 0.312 10 V C -1.555 174.658 176.094 0.197 0.000 1.072 10 V CA -0.965 61.347 62.300 0.019 0.000 0.937 10 V CB 1.316 33.104 31.823 -0.058 0.000 1.013 10 V HN 0.896 nan 8.190 nan 0.000 0.430 11 V N 5.435 125.437 119.914 0.147 0.000 2.417 11 V HA 0.595 4.715 4.120 0.000 0.000 0.291 11 V C -0.268 175.883 176.094 0.096 0.000 1.024 11 V CA -0.281 62.113 62.300 0.157 0.000 0.861 11 V CB 1.336 33.275 31.823 0.193 0.000 0.985 11 V HN 0.826 nan 8.190 nan 0.000 0.436 12 I N 4.801 125.422 120.570 0.086 0.000 2.439 12 I HA 0.437 4.607 4.170 0.000 0.000 0.283 12 I C -0.194 175.975 176.117 0.086 0.000 1.023 12 I CA -0.341 61.002 61.300 0.073 0.000 1.100 12 I CB 1.628 39.653 38.000 0.040 0.000 1.238 12 I HN 0.501 nan 8.210 nan 0.000 0.445 13 K N 5.727 126.202 120.400 0.126 0.000 2.240 13 K HA 0.744 5.064 4.320 0.000 0.000 0.271 13 K C -0.375 176.275 176.600 0.083 0.000 1.018 13 K CA -0.509 55.838 56.287 0.100 0.000 0.874 13 K CB 1.431 33.996 32.500 0.108 0.000 1.098 13 K HN 0.697 nan 8.250 nan 0.000 0.458 14 A N 4.933 127.783 122.820 0.049 0.000 2.450 14 A HA 0.251 4.571 4.320 0.000 0.000 0.255 14 A C 0.362 177.967 177.584 0.035 0.000 1.096 14 A CA -0.302 51.757 52.037 0.037 0.000 0.778 14 A CB 0.023 19.035 19.000 0.021 0.000 1.031 14 A HN 0.903 nan 8.150 nan 0.000 0.494 15 L N 1.624 122.870 121.223 0.038 0.000 2.808 15 L HA 0.266 4.606 4.340 0.000 0.000 0.246 15 L C 0.726 177.607 176.870 0.019 0.000 1.153 15 L CA 0.118 54.977 54.840 0.031 0.000 0.956 15 L CB -0.339 41.748 42.059 0.047 0.000 1.270 15 L HN 0.940 nan 8.230 nan 0.000 0.528 16 E N -2.167 118.042 120.200 0.014 0.000 2.454 16 E HA 0.304 4.654 4.350 0.000 0.000 0.279 16 E C -1.505 175.097 176.600 0.004 0.000 1.029 16 E CA -0.955 55.449 56.400 0.007 0.000 0.831 16 E CB 1.198 30.901 29.700 0.005 0.000 1.405 16 E HN -0.195 nan 8.360 nan 0.000 0.463 17 D N -0.329 120.071 120.400 -0.000 0.000 2.358 17 D HA 0.311 4.952 4.640 0.000 0.000 0.244 17 D C 0.728 177.023 176.300 -0.007 0.000 1.163 17 D CA 1.037 55.035 54.000 -0.003 0.000 0.945 17 D CB 0.975 41.772 40.800 -0.004 0.000 1.152 17 D HN 0.834 nan 8.370 nan 0.000 0.451 18 G N -0.109 108.685 108.800 -0.011 0.000 2.273 18 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 18 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 18 G C 0.318 175.204 174.900 -0.022 0.000 1.047 18 G CA 0.123 45.212 45.100 -0.018 0.000 0.869 18 G HN 0.370 nan 8.290 nan 0.000 0.502 19 V N 0.065 119.970 119.914 -0.015 0.000 3.003 19 V HA 0.482 4.602 4.120 0.000 0.000 0.305 19 V C 0.593 176.668 176.094 -0.031 0.000 1.078 19 V CA -0.278 62.011 62.300 -0.018 0.000 1.083 19 V CB 1.730 33.551 31.823 -0.004 0.000 1.039 19 V HN 0.490 nan 8.190 nan 0.000 0.481 20 N N 1.801 120.475 118.700 -0.044 0.000 2.461 20 N HA 0.390 5.130 4.740 0.000 0.000 0.284 20 N C -1.261 174.213 175.510 -0.060 0.000 1.049 20 N CA -0.311 52.698 53.050 -0.067 0.000 0.889 20 N CB 1.852 40.277 38.487 -0.103 0.000 1.365 20 N HN 0.296 nan 8.380 nan 0.000 0.499 21 V N 4.380 124.268 119.914 -0.043 0.000 2.350 21 V HA 0.500 4.620 4.120 0.000 0.000 0.276 21 V C 0.121 176.196 176.094 -0.031 0.000 1.028 21 V CA -0.628 61.658 62.300 -0.024 0.000 0.860 21 V CB 0.672 32.497 31.823 0.003 0.000 0.990 21 V HN 0.485 nan 8.190 nan 0.000 0.453 22 I N 3.834 124.378 120.570 -0.043 0.000 2.441 22 I HA 0.678 4.848 4.170 0.000 0.000 0.295 22 I C 0.804 176.914 176.117 -0.013 0.000 0.994 22 I CA 0.175 61.442 61.300 -0.054 0.000 1.144 22 I CB 1.851 39.784 38.000 -0.111 0.000 1.314 22 I HN 0.668 nan 8.210 nan 0.000 0.445 23 G N 6.165 114.941 108.800 -0.041 0.000 2.343 23 G HA2 0.668 4.629 3.960 0.000 0.000 0.319 23 G HA3 0.668 4.629 3.960 0.000 0.000 0.319 23 G C -1.085 173.721 174.900 -0.157 0.000 1.126 23 G CA -0.407 44.633 45.100 -0.101 0.000 0.889 23 G HN 0.339 nan 8.290 nan 0.000 0.457 24 L N 1.725 122.972 121.223 0.039 0.000 2.317 24 L HA 0.415 4.755 4.340 0.000 0.000 0.281 24 L C 1.149 178.153 176.870 0.223 0.000 1.024 24 L CA -0.683 54.224 54.840 0.111 0.000 0.810 24 L CB 1.638 43.767 42.059 0.117 0.000 1.240 24 L HN 0.665 nan 8.230 nan 0.000 0.427 25 T N -0.314 114.405 114.554 0.275 0.000 2.937 25 T HA 0.163 4.513 4.350 0.000 0.000 0.316 25 T C 0.226 175.035 174.700 0.182 0.000 1.079 25 T CA -0.525 61.754 62.100 0.299 0.000 1.131 25 T CB 0.574 69.566 68.868 0.207 0.000 1.000 25 T HN 0.617 nan 8.240 nan 0.000 0.549 26 R N 0.950 121.538 120.500 0.147 0.000 2.459 26 R HA 0.564 4.904 4.340 0.000 0.000 0.281 26 R C 0.631 176.961 176.300 0.050 0.000 1.050 26 R CA 0.585 56.732 56.100 0.079 0.000 1.055 26 R CB 0.149 30.472 30.300 0.038 0.000 1.045 26 R HN 1.212 nan 8.270 nan 0.000 0.495 27 G N 0.939 109.758 108.800 0.032 0.000 2.362 27 G HA2 -0.057 3.903 3.960 0.000 0.000 0.517 27 G HA3 -0.057 3.903 3.960 0.000 0.000 0.517 27 G C 0.165 175.080 174.900 0.024 0.000 1.256 27 G CA -0.179 44.934 45.100 0.021 0.000 1.027 27 G HN 0.729 nan 8.290 nan 0.000 0.491 28 A N -0.832 121.999 122.820 0.019 0.000 1.933 28 A HA 0.197 4.517 4.320 0.000 0.000 0.218 28 A C 0.956 178.554 177.584 0.024 0.000 1.175 28 A CA 2.349 54.396 52.037 0.018 0.000 0.628 28 A CB -0.415 18.592 19.000 0.013 0.000 0.814 28 A HN 0.673 nan 8.150 nan 0.000 0.444 29 D N -0.382 120.036 120.400 0.030 0.000 2.229 29 D HA 0.452 5.092 4.640 0.000 0.000 0.249 29 D C -0.835 175.494 176.300 0.048 0.000 1.027 29 D CA 0.226 54.247 54.000 0.035 0.000 0.923 29 D CB 1.319 42.138 40.800 0.031 0.000 1.174 29 D HN 0.015 nan 8.370 nan 0.000 0.443 30 T N 2.229 116.814 114.554 0.052 0.000 2.864 30 T HA 0.484 4.834 4.350 0.000 0.000 0.299 30 T C 0.067 174.811 174.700 0.073 0.000 1.011 30 T CA -0.963 61.178 62.100 0.067 0.000 0.975 30 T CB 1.176 70.079 68.868 0.059 0.000 0.962 30 T HN 0.315 nan 8.240 nan 0.000 0.448 31 R N 1.589 122.142 120.500 0.088 0.000 2.817 31 R HA 0.591 4.931 4.340 0.000 0.000 0.268 31 R C -0.892 175.483 176.300 0.126 0.000 1.027 31 R CA -1.167 54.988 56.100 0.092 0.000 0.928 31 R CB 1.194 31.516 30.300 0.036 0.000 1.228 31 R HN 0.551 nan 8.270 nan 0.000 0.469 32 F N 1.157 121.110 119.950 0.005 0.000 2.495 32 F HA 0.246 4.774 4.527 0.000 0.000 0.365 32 F C 0.772 176.558 175.800 -0.022 0.000 1.090 32 F CA -0.103 57.866 58.000 -0.052 0.000 1.235 32 F CB 0.631 39.590 39.000 -0.069 0.000 1.119 32 F HN 0.792 nan 8.300 nan 0.000 0.562 33 H N 0.383 119.471 119.070 0.030 0.000 2.827 33 H HA 0.351 4.907 4.556 0.000 0.000 0.269 33 H C -0.538 174.840 175.328 0.082 0.000 1.031 33 H CA 0.206 56.202 56.048 -0.086 0.000 1.202 33 H CB -0.296 29.466 29.762 0.001 0.000 1.511 33 H HN 0.836 nan 8.280 nan 0.000 0.517 34 H N 0.020 119.069 119.070 -0.035 0.000 3.060 34 H HA 0.485 5.041 4.556 0.000 0.000 0.330 34 H C -1.691 173.789 175.328 0.253 0.000 1.305 34 H CA -0.408 55.748 56.048 0.180 0.000 1.209 34 H CB 1.660 31.525 29.762 0.171 0.000 1.913 34 H HN 0.239 nan 8.280 nan 0.000 0.534 35 S N 3.151 118.468 115.700 -0.638 0.000 2.619 35 S HA 0.461 4.931 4.470 0.000 0.000 0.280 35 S C -1.339 172.974 174.600 -0.479 0.000 1.150 35 S CA -0.858 57.109 58.200 -0.388 0.000 0.978 35 S CB 1.827 64.824 63.200 -0.339 0.000 1.041 35 S HN 0.647 nan 8.310 nan 0.000 0.485 36 E N 2.580 122.687 120.200 -0.156 0.000 2.145 36 E HA 0.546 4.896 4.350 0.000 0.000 0.270 36 E C -0.865 175.724 176.600 -0.018 0.000 0.906 36 E CA -0.531 55.873 56.400 0.005 0.000 0.761 36 E CB 0.827 30.645 29.700 0.197 0.000 1.116 36 E HN 0.456 nan 8.360 nan 0.000 0.408 37 K N 3.161 123.548 120.400 -0.022 0.000 2.154 37 K HA 0.491 4.811 4.320 0.000 0.000 0.264 37 K C -0.594 176.005 176.600 -0.001 0.000 1.008 37 K CA -0.484 55.788 56.287 -0.024 0.000 0.937 37 K CB 0.639 33.123 32.500 -0.026 0.000 1.002 37 K HN 0.599 nan 8.250 nan 0.000 0.469 38 L N 2.043 123.264 121.223 -0.003 0.000 2.436 38 L HA 0.332 4.672 4.340 0.000 0.000 0.268 38 L C -0.376 176.495 176.870 0.003 0.000 0.974 38 L CA -0.915 53.928 54.840 0.006 0.000 0.826 38 L CB 2.259 44.324 42.059 0.011 0.000 1.291 38 L HN 0.457 nan 8.230 nan 0.000 0.406 39 D N 1.971 122.374 120.400 0.004 0.000 2.340 39 D HA 0.153 4.793 4.640 0.000 0.000 0.251 39 D C -0.061 176.242 176.300 0.005 0.000 1.080 39 D CA -0.462 53.540 54.000 0.002 0.000 0.971 39 D CB 1.402 42.202 40.800 0.001 0.000 1.137 39 D HN 0.245 nan 8.370 nan 0.000 0.475 40 K N 0.207 120.609 120.400 0.003 0.000 2.441 40 K HA 0.022 4.342 4.320 0.000 0.000 0.273 40 K C 0.815 177.417 176.600 0.003 0.000 1.090 40 K CA 1.101 57.391 56.287 0.004 0.000 1.158 40 K CB -0.303 32.197 32.500 0.002 0.000 0.847 40 K HN 0.694 nan 8.250 nan 0.000 0.483 41 G N 3.016 111.819 108.800 0.006 0.000 2.175 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 41 G C -0.176 174.727 174.900 0.005 0.000 0.982 41 G CA 0.004 45.105 45.100 0.001 0.000 0.641 41 G HN 0.653 nan 8.290 nan 0.000 0.527 42 E N -0.126 120.079 120.200 0.010 0.000 2.313 42 E HA 0.539 4.889 4.350 0.000 0.000 0.272 42 E C -0.260 176.352 176.600 0.019 0.000 1.038 42 E CA -0.554 55.852 56.400 0.011 0.000 0.863 42 E CB 2.242 31.949 29.700 0.011 0.000 1.060 42 E HN 0.111 nan 8.360 nan 0.000 0.402 43 V N 3.391 123.316 119.914 0.019 0.000 2.555 43 V HA 0.314 4.434 4.120 0.000 0.000 0.302 43 V C -0.683 175.425 176.094 0.024 0.000 1.038 43 V CA -0.824 61.493 62.300 0.029 0.000 0.887 43 V CB 1.568 33.408 31.823 0.028 0.000 0.991 43 V HN 0.434 nan 8.190 nan 0.000 0.434 44 L N 6.061 127.302 121.223 0.031 0.000 2.333 44 L HA 0.671 5.011 4.340 0.000 0.000 0.280 44 L C -0.756 176.132 176.870 0.031 0.000 1.004 44 L CA 0.067 54.921 54.840 0.023 0.000 0.820 44 L CB 1.440 43.514 42.059 0.025 0.000 1.247 44 L HN 0.566 nan 8.230 nan 0.000 0.416 45 I N 5.532 126.106 120.570 0.007 0.000 2.359 45 I HA 0.676 4.846 4.170 0.000 0.000 0.284 45 I C -0.138 175.969 176.117 -0.017 0.000 1.018 45 I CA -0.126 61.179 61.300 0.009 0.000 1.173 45 I CB 1.398 39.336 38.000 -0.102 0.000 1.326 45 I HN 0.749 nan 8.210 nan 0.000 0.462 46 A N 6.192 129.033 122.820 0.034 0.000 2.365 46 A HA 0.722 5.042 4.320 0.000 0.000 0.318 46 A C -0.698 176.872 177.584 -0.025 0.000 1.091 46 A CA -0.621 51.403 52.037 -0.023 0.000 0.763 46 A CB 1.311 20.278 19.000 -0.056 0.000 1.248 46 A HN 0.644 nan 8.150 nan 0.000 0.442 47 Q N 0.270 120.044 119.800 -0.045 0.000 2.205 47 Q HA 0.505 4.845 4.340 0.000 0.000 0.249 47 Q C -1.380 174.519 176.000 -0.168 0.000 0.948 47 Q CA -0.397 55.388 55.803 -0.030 0.000 0.895 47 Q CB 1.389 30.155 28.738 0.048 0.000 1.249 47 Q HN 0.639 nan 8.270 nan 0.000 0.458 48 F N 1.006 121.011 119.950 0.093 0.000 2.427 48 F HA 0.229 4.756 4.527 0.000 0.000 0.352 48 F C 0.985 176.822 175.800 0.061 0.000 1.100 48 F CA 0.017 58.059 58.000 0.070 0.000 1.191 48 F CB 1.067 40.094 39.000 0.045 0.000 1.128 48 F HN 0.458 nan 8.300 nan 0.000 0.533 49 T N -1.507 113.180 114.554 0.222 0.000 2.742 49 T HA 0.266 4.616 4.350 0.000 0.000 0.282 49 T C 0.813 175.547 174.700 0.056 0.000 1.025 49 T CA -0.716 61.459 62.100 0.124 0.000 1.020 49 T CB 1.402 70.340 68.868 0.117 0.000 1.317 49 T HN 0.661 nan 8.240 nan 0.000 0.538 50 E N -0.454 119.719 120.200 -0.045 0.000 2.209 50 E HA -0.229 4.122 4.350 0.000 0.000 0.196 50 E C 1.160 177.499 176.600 -0.434 0.000 0.993 50 E CA 1.553 57.808 56.400 -0.241 0.000 0.819 50 E CB -0.180 29.308 29.700 -0.353 0.000 0.745 50 E HN 0.792 nan 8.360 nan 0.000 0.477 51 H N -1.486 117.584 119.070 -0.000 0.000 2.654 51 H HA 0.206 4.762 4.556 0.000 0.000 0.264 51 H C -0.319 175.058 175.328 0.082 0.000 0.954 51 H CA 0.722 56.739 56.048 -0.051 0.000 1.199 51 H CB 1.022 30.640 29.762 -0.239 0.000 1.446 51 H HN -0.100 nan 8.280 nan 0.000 0.516 52 T N 0.030 114.731 114.554 0.244 0.000 2.847 52 T HA 0.223 4.573 4.350 0.000 0.000 0.291 52 T C 0.495 175.410 174.700 0.358 0.000 0.998 52 T CA -0.544 61.765 62.100 0.349 0.000 0.967 52 T CB 1.472 70.546 68.868 0.344 0.000 0.954 52 T HN 0.275 nan 8.240 nan 0.000 0.441 53 S N 0.779 116.665 115.700 0.309 0.000 2.559 53 S HA 0.652 5.122 4.470 0.000 0.000 0.226 53 S C 0.496 175.240 174.600 0.239 0.000 1.000 53 S CA -0.371 57.969 58.200 0.234 0.000 0.948 53 S CB 0.473 63.720 63.200 0.079 0.000 0.870 53 S HN 0.931 nan 8.310 nan 0.000 0.497 54 A N 0.831 123.874 122.820 0.372 0.000 2.566 54 A HA 0.775 5.095 4.320 0.000 0.000 0.297 54 A C -1.518 176.254 177.584 0.312 0.000 1.059 54 A CA -0.733 51.513 52.037 0.347 0.000 0.691 54 A CB 0.995 20.092 19.000 0.162 0.000 1.282 54 A HN 0.342 nan 8.150 nan 0.000 0.401 55 I N 1.374 122.104 120.570 0.266 0.000 2.498 55 I HA 0.469 4.639 4.170 0.000 0.000 0.290 55 I C -0.197 175.966 176.117 0.076 0.000 1.032 55 I CA -0.405 60.961 61.300 0.109 0.000 1.073 55 I CB 2.274 40.269 38.000 -0.009 0.000 1.251 55 I HN 0.648 nan 8.210 nan 0.000 0.426 56 K N 5.908 126.328 120.400 0.034 0.000 2.292 56 K HA 0.713 5.033 4.320 0.000 0.000 0.257 56 K C -1.645 174.949 176.600 -0.011 0.000 0.940 56 K CA -0.533 55.762 56.287 0.013 0.000 0.811 56 K CB 2.009 34.511 32.500 0.003 0.000 1.120 56 K HN 0.420 nan 8.250 nan 0.000 0.428 57 V N 4.852 124.760 119.914 -0.010 0.000 2.417 57 V HA 0.471 4.591 4.120 0.000 0.000 0.291 57 V C -0.220 175.859 176.094 -0.024 0.000 1.024 57 V CA -0.791 61.498 62.300 -0.018 0.000 0.861 57 V CB 1.418 33.236 31.823 -0.009 0.000 0.985 57 V HN 0.754 nan 8.190 nan 0.000 0.436 58 R N 2.494 122.973 120.500 -0.035 0.000 2.562 58 R HA 0.758 5.098 4.340 0.000 0.000 0.298 58 R C 0.308 176.590 176.300 -0.029 0.000 0.961 58 R CA 0.294 56.372 56.100 -0.037 0.000 0.881 58 R CB 2.007 32.273 30.300 -0.056 0.000 1.159 58 R HN 1.127 nan 8.270 nan 0.000 0.450 59 G N 1.986 110.774 108.800 -0.021 0.000 2.549 59 G HA2 -0.196 3.764 3.960 0.000 0.000 0.404 59 G HA3 -0.196 3.764 3.960 0.000 0.000 0.404 59 G C -1.218 173.681 174.900 -0.002 0.000 1.292 59 G CA -0.887 44.206 45.100 -0.013 0.000 0.935 59 G HN 0.468 nan 8.290 nan 0.000 0.512 60 K N 0.668 121.071 120.400 0.005 0.000 2.273 60 K HA 0.599 4.919 4.320 0.000 0.000 0.287 60 K C 0.119 176.738 176.600 0.031 0.000 1.089 60 K CA 0.425 56.722 56.287 0.017 0.000 0.909 60 K CB 0.321 32.833 32.500 0.019 0.000 1.123 60 K HN 1.242 nan 8.250 nan 0.000 0.473 61 A N 4.205 127.048 122.820 0.038 0.000 2.486 61 A HA 0.284 4.604 4.320 0.000 0.000 0.300 61 A C -1.988 175.650 177.584 0.090 0.000 1.048 61 A CA -0.704 51.370 52.037 0.061 0.000 0.696 61 A CB 0.823 19.844 19.000 0.035 0.000 1.278 61 A HN 0.742 nan 8.150 nan 0.000 0.405 62 Y N 2.828 123.132 120.300 0.006 0.000 2.404 62 Y HA 0.652 5.202 4.550 0.000 0.000 0.344 62 Y C -0.654 175.253 175.900 0.012 0.000 0.970 62 Y CA -0.334 57.772 58.100 0.009 0.000 1.180 62 Y CB 0.493 38.959 38.460 0.010 0.000 1.138 62 Y HN 0.513 nan 8.280 nan 0.000 0.510 63 I N 6.554 126.959 120.570 -0.275 0.000 2.378 63 I HA 0.310 4.480 4.170 0.000 0.000 0.291 63 I C -0.771 175.214 176.117 -0.219 0.000 0.992 63 I CA -0.721 60.486 61.300 -0.154 0.000 1.154 63 I CB 1.774 39.711 38.000 -0.105 0.000 1.315 63 I HN 0.513 nan 8.210 nan 0.000 0.448 64 Q N 4.664 124.428 119.800 -0.061 0.000 2.333 64 Q HA 0.493 4.833 4.340 0.000 0.000 0.265 64 Q C -0.310 175.646 176.000 -0.074 0.000 0.989 64 Q CA -0.544 55.233 55.803 -0.043 0.000 0.842 64 Q CB 2.520 31.297 28.738 0.065 0.000 1.262 64 Q HN 0.796 nan 8.270 nan 0.000 0.451 65 T N -1.704 112.784 114.554 -0.111 0.000 2.773 65 T HA 0.390 4.740 4.350 0.000 0.000 0.278 65 T C 0.748 175.326 174.700 -0.203 0.000 1.011 65 T CA -0.746 61.239 62.100 -0.192 0.000 1.014 65 T CB 1.360 70.112 68.868 -0.193 0.000 1.293 65 T HN 0.594 nan 8.240 nan 0.000 0.554 66 R N -0.549 119.769 120.500 -0.303 0.000 2.105 66 R HA -0.106 4.234 4.340 0.000 0.000 0.239 66 R C 1.526 177.801 176.300 -0.042 0.000 1.135 66 R CA 1.580 57.547 56.100 -0.221 0.000 0.967 66 R CB -0.457 29.667 30.300 -0.293 0.000 0.861 66 R HN 0.656 nan 8.270 nan 0.000 0.442 67 H N -0.964 118.074 119.070 -0.053 0.000 2.547 67 H HA 0.295 4.851 4.556 0.000 0.000 0.274 67 H C 0.918 176.222 175.328 -0.040 0.000 1.024 67 H CA 0.729 56.753 56.048 -0.040 0.000 1.155 67 H CB -0.033 29.709 29.762 -0.034 0.000 1.344 67 H HN 0.475 nan 8.280 nan 0.000 0.598 68 G N -0.192 108.633 108.800 0.043 0.000 2.373 68 G HA2 -0.085 3.875 3.960 0.000 0.000 0.634 68 G HA3 -0.085 3.875 3.960 0.000 0.000 0.634 68 G C -0.619 174.257 174.900 -0.039 0.000 1.267 68 G CA -0.502 44.604 45.100 0.010 0.000 1.008 68 G HN 0.473 nan 8.290 nan 0.000 0.497 69 V N -1.543 118.331 119.914 -0.067 0.000 2.743 69 V HA 0.917 5.037 4.120 0.000 0.000 0.301 69 V C 0.146 176.127 176.094 -0.188 0.000 1.057 69 V CA -0.401 61.790 62.300 -0.181 0.000 1.006 69 V CB 1.484 33.179 31.823 -0.213 0.000 1.024 69 V HN 1.839 nan 8.190 nan 0.000 0.473 70 I N 1.983 122.382 120.570 -0.285 0.000 2.710 70 I HA 0.491 4.661 4.170 0.000 0.000 0.290 70 I C -0.629 175.347 176.117 -0.236 0.000 1.318 70 I CA -0.079 61.103 61.300 -0.197 0.000 1.045 70 I CB 2.215 40.151 38.000 -0.106 0.000 1.307 70 I HN 0.897 nan 8.210 nan 0.000 0.424 71 E N 4.842 124.953 120.200 -0.148 0.000 2.166 71 E HA 0.526 4.876 4.350 0.000 0.000 0.275 71 E C -0.817 175.759 176.600 -0.040 0.000 0.941 71 E CA -0.657 55.692 56.400 -0.086 0.000 0.784 71 E CB 1.641 31.331 29.700 -0.018 0.000 1.115 71 E HN 0.589 nan 8.360 nan 0.000 0.399 72 S N 2.480 118.166 115.700 -0.022 0.000 2.617 72 S HA 0.508 4.978 4.470 0.000 0.000 0.283 72 S C -0.087 174.512 174.600 -0.002 0.000 1.189 72 S CA -0.773 57.420 58.200 -0.013 0.000 1.036 72 S CB 1.939 65.132 63.200 -0.011 0.000 1.014 72 S HN 0.492 nan 8.310 nan 0.000 0.522 73 E N 0.000 120.198 120.200 -0.003 0.000 2.725 73 E HA 0.000 4.350 4.350 0.000 0.000 0.291 73 E CA 0.000 56.400 56.400 0.000 0.000 0.976 73 E CB 0.000 29.701 29.700 0.001 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440