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 2nxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.294 177.300 -0.011 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 Q N 0.535 120.338 119.800 0.005 0.000 2.333 2 Q HA 0.712 5.063 4.340 0.019 0.000 0.267 2 Q C -1.333 174.676 176.000 0.015 0.000 1.012 2 Q CA -0.701 55.108 55.803 0.010 0.000 0.824 2 Q CB 1.230 29.982 28.738 0.022 0.000 1.290 2 Q HN 0.397 nan 8.270 nan 0.000 0.449 3 I N 3.553 124.128 120.570 0.009 0.000 2.389 3 I HA 0.293 4.474 4.170 0.019 0.000 0.288 3 I C 0.280 176.406 176.117 0.014 0.000 0.999 3 I CA -0.511 60.797 61.300 0.013 0.000 1.129 3 I CB 2.039 40.037 38.000 -0.004 0.000 1.288 3 I HN 0.717 nan 8.210 nan 0.000 0.444 4 T N 3.371 117.950 114.554 0.042 0.000 2.824 4 T HA 0.551 4.912 4.350 0.019 0.000 0.277 4 T C 0.410 175.095 174.700 -0.024 0.000 0.975 4 T CA -0.614 61.506 62.100 0.033 0.000 0.966 4 T CB 1.251 70.225 68.868 0.177 0.000 1.054 4 T HN 0.465 nan 8.240 nan 0.000 0.533 5 L N -0.711 120.404 121.223 -0.180 0.000 3.122 5 L HA 0.336 4.687 4.340 0.019 0.000 0.274 5 L C 1.128 177.839 176.870 -0.265 0.000 1.222 5 L CA -0.567 54.145 54.840 -0.213 0.000 1.028 5 L CB -0.118 41.793 42.059 -0.247 0.000 1.386 5 L HN 0.747 nan 8.230 nan 0.000 0.578 6 W N 1.677 122.970 121.300 -0.011 0.000 2.350 6 W HA -0.122 4.538 4.660 -0.000 0.000 0.289 6 W C 1.576 178.089 176.519 -0.010 0.000 1.215 6 W CA 0.996 58.334 57.345 -0.011 0.000 1.236 6 W CB -0.146 29.309 29.460 -0.007 0.000 1.130 6 W HN 0.069 nan 8.180 nan 0.000 0.541 7 K N 0.771 121.272 120.400 0.169 0.000 2.306 7 K HA 0.534 4.865 4.320 0.019 0.000 0.236 7 K C -0.118 176.503 176.600 0.034 0.000 1.013 7 K CA -1.052 55.290 56.287 0.091 0.000 0.857 7 K CB 0.390 32.943 32.500 0.089 0.000 1.214 7 K HN -0.061 nan 8.250 nan 0.000 0.449 8 R N 1.929 122.440 120.500 0.020 0.000 2.538 8 R HA 0.072 4.423 4.340 0.019 0.000 0.282 8 R C -1.840 174.461 176.300 0.002 0.000 1.009 8 R CA -1.109 54.992 56.100 0.001 0.000 1.063 8 R CB 0.393 30.694 30.300 0.001 0.000 0.945 8 R HN 0.519 nan 8.270 nan 0.000 0.414 9 P HA 0.063 nan 4.420 nan 0.000 0.230 9 P C -0.685 176.610 177.300 -0.008 0.000 1.791 9 P CA 0.205 63.300 63.100 -0.009 0.000 1.020 9 P CB 0.033 31.720 31.700 -0.021 0.000 1.977 10 L N 2.556 123.777 121.223 -0.002 0.000 2.292 10 L HA 0.426 4.777 4.340 0.019 0.000 0.284 10 L C 0.809 177.678 176.870 -0.001 0.000 1.065 10 L CA -0.721 54.118 54.840 -0.002 0.000 0.806 10 L CB 1.514 43.573 42.059 0.001 0.000 1.175 10 L HN 0.094 nan 8.230 nan 0.000 0.431 11 V N -0.615 119.297 119.914 -0.003 0.000 3.102 11 V HA 0.609 4.741 4.120 0.019 0.000 0.312 11 V C -0.105 175.989 176.094 0.000 0.000 1.135 11 V CA -0.686 61.614 62.300 -0.001 0.000 1.022 11 V CB 1.894 33.714 31.823 -0.006 0.000 1.056 11 V HN 0.609 nan 8.190 nan 0.000 0.436 12 T N 4.175 118.732 114.554 0.004 0.000 2.817 12 T HA 0.667 5.029 4.350 0.019 0.000 0.293 12 T C -0.001 174.702 174.700 0.006 0.000 0.964 12 T CA 0.126 62.228 62.100 0.004 0.000 1.085 12 T CB 0.461 69.332 68.868 0.006 0.000 0.921 12 T HN 0.938 nan 8.240 nan 0.000 0.502 13 I N 0.332 120.903 120.570 0.002 0.000 2.797 13 I HA 0.791 4.972 4.170 0.019 0.000 0.307 13 I C -0.338 175.779 176.117 -0.000 0.000 1.033 13 I CA -1.453 59.849 61.300 0.003 0.000 1.071 13 I CB 2.005 40.005 38.000 -0.001 0.000 1.255 13 I HN 0.380 nan 8.210 nan 0.000 0.445 14 R N 4.852 125.353 120.500 0.002 0.000 2.393 14 R HA 0.757 5.108 4.340 0.019 0.000 0.315 14 R C -1.724 174.571 176.300 -0.008 0.000 0.952 14 R CA -0.642 55.456 56.100 -0.003 0.000 0.842 14 R CB 1.625 31.926 30.300 0.001 0.000 1.163 14 R HN 0.909 nan 8.270 nan 0.000 0.450 15 I N 3.175 123.734 120.570 -0.018 0.000 2.607 15 I HA 0.369 4.550 4.170 0.019 0.000 0.290 15 I C 0.372 176.468 176.117 -0.034 0.000 1.129 15 I CA -0.034 61.250 61.300 -0.028 0.000 1.042 15 I CB 1.983 39.960 38.000 -0.039 0.000 1.242 15 I HN 0.883 nan 8.210 nan 0.000 0.421 16 G N 4.758 113.538 108.800 -0.033 0.000 2.341 16 G HA2 -0.166 3.805 3.960 0.019 0.000 0.292 16 G HA3 -0.166 3.805 3.960 0.019 0.000 0.292 16 G C 1.055 175.941 174.900 -0.023 0.000 1.021 16 G CA 0.582 45.663 45.100 -0.032 0.000 0.905 16 G HN 2.074 nan 8.290 nan 0.000 0.508 17 G N -2.282 106.508 108.800 -0.017 0.000 2.189 17 G HA2 -0.250 3.721 3.960 0.019 0.000 0.267 17 G HA3 -0.250 3.721 3.960 0.019 0.000 0.267 17 G C 0.325 175.216 174.900 -0.014 0.000 0.975 17 G CA 1.137 46.230 45.100 -0.013 0.000 0.644 17 G HN 1.167 nan 8.290 nan 0.000 0.537 18 Q N -0.163 119.625 119.800 -0.019 0.000 2.241 18 Q HA 0.657 5.008 4.340 0.019 0.000 0.254 18 Q C 0.490 176.480 176.000 -0.017 0.000 0.917 18 Q CA -0.435 55.356 55.803 -0.020 0.000 0.919 18 Q CB 1.702 30.424 28.738 -0.028 0.000 1.237 18 Q HN 0.438 nan 8.270 nan 0.000 0.434 19 L N 2.196 123.412 121.223 -0.013 0.000 2.312 19 L HA 0.488 4.839 4.340 0.019 0.000 0.281 19 L C 0.238 177.101 176.870 -0.012 0.000 1.070 19 L CA -0.243 54.591 54.840 -0.010 0.000 0.805 19 L CB 0.782 42.838 42.059 -0.006 0.000 1.174 19 L HN 0.369 nan 8.230 nan 0.000 0.434 20 K N 2.126 122.520 120.400 -0.011 0.000 2.512 20 K HA 0.447 4.778 4.320 0.019 0.000 0.263 20 K C -1.333 175.262 176.600 -0.009 0.000 0.966 20 K CA -1.024 55.255 56.287 -0.013 0.000 0.851 20 K CB 2.437 34.925 32.500 -0.018 0.000 1.395 20 K HN 0.329 nan 8.250 nan 0.000 0.440 21 E N 1.009 121.204 120.200 -0.009 0.000 2.197 21 E HA 0.534 4.895 4.350 0.019 0.000 0.281 21 E C -1.009 175.586 176.600 -0.008 0.000 0.995 21 E CA -0.494 55.902 56.400 -0.006 0.000 0.808 21 E CB 1.870 31.568 29.700 -0.005 0.000 1.093 21 E HN 0.652 nan 8.360 nan 0.000 0.394 22 A N 2.713 125.529 122.820 -0.008 0.000 2.498 22 A HA 0.559 4.890 4.320 0.019 0.000 0.298 22 A C -1.285 176.293 177.584 -0.009 0.000 1.075 22 A CA -0.751 51.280 52.037 -0.009 0.000 0.714 22 A CB 1.206 20.200 19.000 -0.010 0.000 1.299 22 A HN 0.448 nan 8.150 nan 0.000 0.407 23 L N 1.802 123.019 121.223 -0.010 0.000 2.265 23 L HA 0.476 4.827 4.340 0.019 0.000 0.288 23 L C -0.601 176.260 176.870 -0.014 0.000 1.058 23 L CA -0.189 54.644 54.840 -0.012 0.000 0.809 23 L CB 0.527 42.578 42.059 -0.013 0.000 1.179 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.807 127.020 121.223 -0.017 0.000 2.485 24 L HA 0.204 4.555 4.340 0.019 0.000 0.279 24 L C 0.238 177.095 176.870 -0.022 0.000 1.124 24 L CA 0.343 55.171 54.840 -0.020 0.000 0.888 24 L CB -0.283 41.762 42.059 -0.024 0.000 1.217 24 L HN 0.708 nan 8.230 nan 0.000 0.464 25 N N 1.567 120.256 118.700 -0.019 0.000 2.623 25 N HA 0.100 4.851 4.740 0.019 0.000 0.256 25 N C 1.035 176.534 175.510 -0.018 0.000 1.045 25 N CA -0.250 52.788 53.050 -0.020 0.000 0.863 25 N CB 1.081 39.558 38.487 -0.016 0.000 1.182 25 N HN 0.628 nan 8.380 nan 0.000 0.523 26 T N -0.464 114.077 114.554 -0.022 0.000 3.051 26 T HA -0.009 4.353 4.350 0.019 0.000 0.269 26 T C 1.571 176.261 174.700 -0.017 0.000 1.127 26 T CA 0.750 62.839 62.100 -0.018 0.000 1.107 26 T CB -0.043 68.812 68.868 -0.021 0.000 0.898 26 T HN 0.431 nan 8.240 nan 0.000 0.517 27 G N 0.412 109.201 108.800 -0.020 0.000 2.985 27 G HA2 0.531 4.502 3.960 0.019 0.000 0.209 27 G HA3 0.531 4.502 3.960 0.019 0.000 0.209 27 G C 0.342 175.235 174.900 -0.012 0.000 1.165 27 G CA 0.014 45.103 45.100 -0.018 0.000 0.776 27 G HN 0.821 nan 8.290 nan 0.000 0.541 28 A N 0.147 122.962 122.820 -0.009 0.000 2.331 28 A HA 0.579 4.910 4.320 0.019 0.000 0.320 28 A C 0.453 178.036 177.584 -0.001 0.000 1.138 28 A CA -0.540 51.493 52.037 -0.005 0.000 0.790 28 A CB 1.201 20.198 19.000 -0.005 0.000 1.206 28 A HN 0.018 nan 8.150 nan 0.000 0.470 29 D N 0.704 121.105 120.400 0.002 0.000 2.162 29 D HA 0.003 4.654 4.640 0.019 0.000 0.203 29 D C -0.150 176.155 176.300 0.008 0.000 0.967 29 D CA 1.382 55.385 54.000 0.005 0.000 0.840 29 D CB 0.298 41.101 40.800 0.006 0.000 0.972 29 D HN 0.604 nan 8.370 nan 0.000 0.482 30 D N -0.458 119.947 120.400 0.009 0.000 2.450 30 D HA 0.285 4.936 4.640 0.019 0.000 0.238 30 D C -0.380 175.927 176.300 0.012 0.000 1.020 30 D CA -0.335 53.673 54.000 0.014 0.000 1.010 30 D CB 1.603 42.414 40.800 0.018 0.000 1.342 30 D HN -0.293 nan 8.370 nan 0.000 0.530 31 T N 0.512 115.076 114.554 0.017 0.000 2.767 31 T HA 0.475 4.836 4.350 0.019 0.000 0.284 31 T C -0.288 174.422 174.700 0.015 0.000 0.973 31 T CA -0.486 61.622 62.100 0.013 0.000 0.996 31 T CB 0.849 69.727 68.868 0.016 0.000 0.927 31 T HN 0.037 nan 8.240 nan 0.000 0.456 32 V N 5.582 125.500 119.914 0.007 0.000 2.443 32 V HA 0.491 4.622 4.120 0.019 0.000 0.293 32 V C -0.347 175.743 176.094 -0.006 0.000 1.021 32 V CA -0.891 61.412 62.300 0.004 0.000 0.848 32 V CB 1.389 33.213 31.823 0.001 0.000 0.998 32 V HN 0.729 nan 8.190 nan 0.000 0.424 33 L N 2.993 124.209 121.223 -0.012 0.000 2.334 33 L HA 0.604 4.955 4.340 0.019 0.000 0.272 33 L C 0.462 177.313 176.870 -0.031 0.000 1.020 33 L CA -0.823 54.002 54.840 -0.025 0.000 0.812 33 L CB 1.843 43.879 42.059 -0.038 0.000 1.264 33 L HN 0.596 nan 8.230 nan 0.000 0.439 34 E N 0.565 120.746 120.200 -0.032 0.000 2.438 34 E HA -0.012 4.349 4.350 0.019 0.000 0.261 34 E C -0.496 176.076 176.600 -0.047 0.000 1.103 34 E CA -0.301 56.079 56.400 -0.034 0.000 0.959 34 E CB 0.369 30.051 29.700 -0.030 0.000 0.958 34 E HN 0.320 nan 8.360 nan 0.000 0.447 35 E N 1.578 121.749 120.200 -0.048 0.000 2.652 35 E HA -0.034 4.327 4.350 0.019 0.000 0.255 35 E C -0.568 175.993 176.600 -0.065 0.000 0.952 35 E CA 0.913 57.277 56.400 -0.060 0.000 0.947 35 E CB 0.021 29.690 29.700 -0.052 0.000 0.912 35 E HN 0.403 nan 8.360 nan 0.000 0.489 36 M N 1.243 120.791 119.600 -0.087 0.000 2.773 36 M HA 0.451 4.942 4.480 0.019 0.000 0.270 36 M C -1.304 174.924 176.300 -0.120 0.000 1.238 36 M CA -0.924 54.320 55.300 -0.093 0.000 0.832 36 M CB 1.629 34.169 32.600 -0.100 0.000 1.672 36 M HN 0.075 nan 8.290 nan 0.000 0.480 37 N N 0.918 119.556 118.700 -0.104 0.000 2.434 37 N HA 0.717 5.468 4.740 0.019 0.000 0.272 37 N C -1.603 173.805 175.510 -0.169 0.000 1.040 37 N CA -0.427 52.561 53.050 -0.103 0.000 0.956 37 N CB 1.428 39.891 38.487 -0.041 0.000 1.108 37 N HN 0.428 nan 8.380 nan 0.000 0.481 38 L N 2.795 123.850 121.223 -0.280 0.000 2.370 38 L HA 0.651 5.002 4.340 0.019 0.000 0.266 38 L C -2.114 174.687 176.870 -0.115 0.000 1.002 38 L CA -1.870 52.743 54.840 -0.379 0.000 0.818 38 L CB 2.007 43.503 42.059 -0.940 0.000 1.325 38 L HN 0.379 nan 8.230 nan 0.000 0.418 39 P HA 0.518 nan 4.420 nan 0.000 0.293 39 P C -0.158 177.299 177.300 0.261 0.000 1.304 39 P CA -0.056 63.122 63.100 0.130 0.000 0.767 39 P CB 0.647 32.389 31.700 0.069 0.000 1.247 40 G N -2.438 106.493 108.800 0.218 0.000 2.828 40 G HA2 0.255 4.226 3.960 0.019 0.000 0.463 40 G HA3 0.255 4.226 3.960 0.019 0.000 0.463 40 G C -0.159 174.886 174.900 0.242 0.000 1.394 40 G CA -0.227 44.997 45.100 0.206 0.000 0.862 40 G HN 0.686 nan 8.290 nan 0.000 0.540 41 K N 0.035 120.493 120.400 0.097 0.000 2.149 41 K HA 0.686 5.018 4.320 0.019 0.000 0.245 41 K C 0.601 177.153 176.600 -0.080 0.000 1.024 41 K CA 0.949 57.196 56.287 -0.067 0.000 0.899 41 K CB 0.466 32.887 32.500 -0.131 0.000 1.038 41 K HN 1.921 nan 8.250 nan 0.000 0.496 42 W N -2.723 118.400 121.300 -0.295 0.000 3.118 42 W HA 0.694 5.365 4.660 0.019 0.000 0.328 42 W C -0.554 175.797 176.519 -0.279 0.000 1.239 42 W CA -0.800 56.233 57.345 -0.520 0.000 1.176 42 W CB 0.560 29.340 29.460 -1.134 0.000 1.433 42 W HN 0.831 nan 8.180 nan 0.000 0.562 43 K N 1.913 122.348 120.400 0.059 0.000 2.292 43 K HA 0.660 4.991 4.320 0.019 0.000 0.257 43 K C -2.968 173.767 176.600 0.225 0.000 0.940 43 K CA -1.689 54.619 56.287 0.035 0.000 0.811 43 K CB 0.871 33.366 32.500 -0.008 0.000 1.120 43 K HN 0.251 nan 8.250 nan 0.000 0.428 44 P HA 0.346 nan 4.420 nan 0.000 0.266 44 P C -0.352 177.017 177.300 0.116 0.000 1.195 44 P CA 0.038 63.288 63.100 0.249 0.000 0.768 44 P CB 0.864 32.682 31.700 0.198 0.000 0.838 45 K N 1.878 122.330 120.400 0.086 0.000 2.532 45 K HA 0.754 5.085 4.320 0.019 0.000 0.265 45 K C -1.127 175.494 176.600 0.035 0.000 0.948 45 K CA -0.665 55.653 56.287 0.050 0.000 0.842 45 K CB 1.418 33.945 32.500 0.045 0.000 1.392 45 K HN 0.328 nan 8.250 nan 0.000 0.436 46 M N 2.625 122.241 119.600 0.026 0.000 2.311 46 M HA 0.663 5.154 4.480 0.019 0.000 0.325 46 M C -0.129 176.180 176.300 0.014 0.000 1.061 46 M CA -1.544 53.767 55.300 0.018 0.000 0.957 46 M CB 0.540 33.150 32.600 0.016 0.000 1.646 46 M HN 0.846 nan 8.290 nan 0.000 0.434 47 I N -0.909 119.667 120.570 0.011 0.000 3.002 47 I HA 1.075 5.257 4.170 0.019 0.000 0.310 47 I C -0.183 175.937 176.117 0.005 0.000 1.087 47 I CA -0.933 60.372 61.300 0.008 0.000 1.017 47 I CB 2.577 40.582 38.000 0.009 0.000 1.226 47 I HN 0.625 nan 8.210 nan 0.000 0.443 48 G N 0.453 109.255 108.800 0.003 0.000 2.533 48 G HA2 0.784 4.756 3.960 0.019 0.000 0.304 48 G HA3 0.784 4.756 3.960 0.019 0.000 0.304 48 G C -0.919 173.980 174.900 -0.001 0.000 1.263 48 G CA -0.538 44.563 45.100 0.001 0.000 0.964 48 G HN 1.126 nan 8.290 nan 0.000 0.479 49 G N -0.911 107.888 108.800 -0.002 0.000 2.947 49 G HA2 0.494 4.465 3.960 0.019 0.000 0.293 49 G HA3 0.494 4.465 3.960 0.019 0.000 0.293 49 G C -0.807 174.090 174.900 -0.005 0.000 1.243 49 G CA -0.952 44.145 45.100 -0.004 0.000 0.802 49 G HN 0.694 nan 8.290 nan 0.000 0.560 50 I N 1.706 122.272 120.570 -0.007 0.000 2.662 50 I HA 0.285 4.466 4.170 0.019 0.000 0.285 50 I C 1.451 177.564 176.117 -0.006 0.000 1.161 50 I CA 2.034 63.330 61.300 -0.007 0.000 1.415 50 I CB 0.618 38.613 38.000 -0.009 0.000 1.385 50 I HN 1.125 nan 8.210 nan 0.000 0.552 51 G N 3.680 112.476 108.800 -0.005 0.000 2.157 51 G HA2 -0.024 3.947 3.960 0.019 0.000 0.239 51 G HA3 -0.024 3.947 3.960 0.019 0.000 0.239 51 G C 0.506 175.404 174.900 -0.003 0.000 0.982 51 G CA -0.171 44.926 45.100 -0.004 0.000 0.650 51 G HN 1.484 nan 8.290 nan 0.000 0.527 52 G N -1.607 107.192 108.800 -0.003 0.000 2.418 52 G HA2 0.518 4.490 3.960 0.019 0.000 0.206 52 G HA3 0.518 4.490 3.960 0.019 0.000 0.206 52 G C 0.260 175.159 174.900 -0.001 0.000 1.202 52 G CA 0.851 45.950 45.100 -0.002 0.000 1.061 52 G HN 1.967 nan 8.290 nan 0.000 0.563 53 F N 0.693 120.643 119.950 0.000 0.000 2.450 53 F HA 0.885 5.423 4.527 0.019 0.000 0.332 53 F C 0.712 176.513 175.800 0.001 0.000 1.093 53 F CA -0.486 57.515 58.000 0.002 0.000 1.003 53 F CB 1.077 40.079 39.000 0.003 0.000 1.151 53 F HN 1.133 nan 8.300 nan 0.000 0.474 54 I N -0.506 120.065 120.570 0.001 0.000 2.892 54 I HA 0.880 5.061 4.170 0.019 0.000 0.306 54 I C -0.261 175.857 176.117 0.002 0.000 1.078 54 I CA -1.464 59.836 61.300 0.000 0.000 1.032 54 I CB 1.684 39.682 38.000 -0.004 0.000 1.229 54 I HN 0.845 nan 8.210 nan 0.000 0.435 55 K N 3.415 123.816 120.400 0.001 0.000 2.205 55 K HA 0.773 5.104 4.320 0.019 0.000 0.279 55 K C -0.498 176.095 176.600 -0.011 0.000 1.027 55 K CA -0.019 56.270 56.287 0.003 0.000 0.932 55 K CB 0.961 33.465 32.500 0.008 0.000 1.032 55 K HN 1.075 nan 8.250 nan 0.000 0.466 56 V N -1.685 118.224 119.914 -0.008 0.000 3.167 56 V HA 0.751 4.882 4.120 0.019 0.000 0.310 56 V C -0.712 175.355 176.094 -0.046 0.000 1.207 56 V CA -1.468 60.814 62.300 -0.029 0.000 1.059 56 V CB 2.079 33.898 31.823 -0.006 0.000 1.079 56 V HN 0.841 nan 8.190 nan 0.000 0.446 57 R N 1.278 121.715 120.500 -0.105 0.000 2.387 57 R HA 0.532 4.883 4.340 0.019 0.000 0.314 57 R C -0.876 175.401 176.300 -0.038 0.000 0.958 57 R CA -0.494 55.498 56.100 -0.181 0.000 0.846 57 R CB 2.077 31.941 30.300 -0.727 0.000 1.147 57 R HN 0.894 nan 8.270 nan 0.000 0.447 58 Q N 3.406 123.208 119.800 0.002 0.000 2.331 58 Q HA 0.217 4.568 4.340 0.019 0.000 0.257 58 Q C -1.417 174.545 176.000 -0.064 0.000 0.957 58 Q CA -0.476 55.349 55.803 0.037 0.000 0.923 58 Q CB 0.711 29.480 28.738 0.051 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.443 59 Y N 2.273 122.639 120.300 0.110 0.000 2.341 59 Y HA 0.320 4.881 4.550 0.018 0.000 0.337 59 Y C -0.133 175.809 175.900 0.071 0.000 1.014 59 Y CA -0.834 57.333 58.100 0.111 0.000 1.111 59 Y CB 1.393 39.905 38.460 0.086 0.000 1.194 59 Y HN 0.558 nan 8.280 nan 0.000 0.462 60 D N 2.167 122.679 120.400 0.186 0.000 2.229 60 D HA 0.166 4.817 4.640 0.019 0.000 0.249 60 D C -0.287 176.079 176.300 0.111 0.000 1.027 60 D CA -0.346 53.724 54.000 0.117 0.000 0.923 60 D CB 1.409 42.253 40.800 0.073 0.000 1.174 60 D HN 0.593 nan 8.370 nan 0.000 0.443 61 Q N 0.247 120.094 119.800 0.079 0.000 2.460 61 Q HA -0.164 4.188 4.340 0.019 0.000 0.311 61 Q C -0.807 175.232 176.000 0.063 0.000 1.396 61 Q CA 0.354 56.194 55.803 0.061 0.000 0.838 61 Q CB -0.558 28.211 28.738 0.051 0.000 1.140 61 Q HN 0.381 nan 8.270 nan 0.000 0.415 62 I N 1.381 121.990 120.570 0.065 0.000 2.336 62 I HA 0.334 4.516 4.170 0.019 0.000 0.292 62 I C -2.020 174.113 176.117 0.027 0.000 0.991 62 I CA -2.291 59.036 61.300 0.046 0.000 1.227 62 I CB 0.981 39.005 38.000 0.040 0.000 1.366 62 I HN -0.030 nan 8.210 nan 0.000 0.466 63 P HA 0.437 nan 4.420 nan 0.000 0.281 63 P C -0.643 176.661 177.300 0.006 0.000 1.252 63 P CA -0.080 63.028 63.100 0.013 0.000 0.778 63 P CB 0.846 32.553 31.700 0.011 0.000 0.895 64 I N 2.173 122.749 120.570 0.011 0.000 2.619 64 I HA 0.280 4.462 4.170 0.019 0.000 0.292 64 I C 0.101 176.230 176.117 0.019 0.000 1.100 64 I CA -0.771 60.534 61.300 0.009 0.000 1.043 64 I CB 2.686 40.691 38.000 0.007 0.000 1.239 64 I HN 0.167 nan 8.210 nan 0.000 0.420 65 E N 6.596 126.807 120.200 0.019 0.000 2.156 65 E HA 0.552 4.913 4.350 0.019 0.000 0.279 65 E C -1.039 175.584 176.600 0.038 0.000 0.965 65 E CA -0.552 55.868 56.400 0.033 0.000 0.789 65 E CB 2.495 32.210 29.700 0.026 0.000 1.098 65 E HN 0.394 nan 8.360 nan 0.000 0.397 66 I N 2.145 122.751 120.570 0.060 0.000 2.382 66 I HA 0.129 4.310 4.170 0.019 0.000 0.286 66 I C -0.007 176.149 176.117 0.066 0.000 1.002 66 I CA -0.734 60.593 61.300 0.043 0.000 1.135 66 I CB 1.302 39.317 38.000 0.025 0.000 1.288 66 I HN 0.715 nan 8.210 nan 0.000 0.448 67 C N 5.475 124.805 119.300 0.049 0.000 4.114 67 C HA -0.178 4.293 4.460 0.019 0.000 0.300 67 C C 1.691 176.774 174.990 0.156 0.000 1.423 67 C CA 0.814 59.873 59.018 0.068 0.000 2.034 67 C CB -2.554 25.200 27.740 0.023 0.000 1.299 67 C HN 1.311 nan 8.230 nan 0.000 0.727 68 G N -1.501 107.372 108.800 0.121 0.000 2.234 68 G HA2 -0.259 3.712 3.960 0.019 0.000 0.260 68 G HA3 -0.259 3.712 3.960 0.019 0.000 0.260 68 G C -0.217 174.738 174.900 0.091 0.000 0.987 68 G CA 0.685 45.845 45.100 0.100 0.000 0.625 68 G HN 0.810 nan 8.290 nan 0.000 0.532 69 H N 1.154 120.225 119.070 0.003 0.000 2.580 69 H HA 0.581 5.149 4.556 0.020 0.000 0.322 69 H C 0.501 175.831 175.328 0.003 0.000 1.082 69 H CA 0.038 56.088 56.048 0.004 0.000 1.383 69 H CB 0.885 30.649 29.762 0.005 0.000 1.450 69 H HN 0.240 nan 8.280 nan 0.000 0.505 70 K N 2.159 122.598 120.400 0.065 0.000 2.201 70 K HA 0.662 4.993 4.320 0.019 0.000 0.278 70 K C -0.555 176.074 176.600 0.049 0.000 1.027 70 K CA -0.590 55.720 56.287 0.039 0.000 0.909 70 K CB 1.398 33.903 32.500 0.007 0.000 1.062 70 K HN 0.643 nan 8.250 nan 0.000 0.465 71 A N 3.614 126.459 122.820 0.041 0.000 2.423 71 A HA 0.782 5.113 4.320 0.019 0.000 0.304 71 A C -0.916 176.684 177.584 0.027 0.000 1.104 71 A CA -0.872 51.186 52.037 0.036 0.000 0.757 71 A CB 0.973 19.995 19.000 0.037 0.000 1.313 71 A HN 0.703 nan 8.150 nan 0.000 0.423 72 I N 1.098 121.684 120.570 0.027 0.000 2.529 72 I HA 0.630 4.811 4.170 0.019 0.000 0.284 72 I C 0.340 176.475 176.117 0.031 0.000 1.088 72 I CA -0.232 61.085 61.300 0.027 0.000 1.062 72 I CB 1.752 39.767 38.000 0.025 0.000 1.218 72 I HN 0.950 nan 8.210 nan 0.000 0.442 73 G N 3.459 112.281 108.800 0.036 0.000 2.500 73 G HA2 0.375 4.346 3.960 0.019 0.000 0.299 73 G HA3 0.375 4.346 3.960 0.019 0.000 0.299 73 G C -1.251 173.681 174.900 0.054 0.000 1.242 73 G CA -0.366 44.758 45.100 0.041 0.000 0.859 73 G HN 0.283 nan 8.290 nan 0.000 0.481 74 T N 0.469 115.056 114.554 0.054 0.000 2.817 74 T HA 0.544 4.905 4.350 0.019 0.000 0.293 74 T C -0.406 174.338 174.700 0.073 0.000 0.964 74 T CA 0.009 62.152 62.100 0.072 0.000 1.085 74 T CB 1.325 70.229 68.868 0.061 0.000 0.921 74 T HN 0.518 nan 8.240 nan 0.000 0.502 75 V N 5.173 125.151 119.914 0.107 0.000 2.531 75 V HA 0.454 4.585 4.120 0.019 0.000 0.301 75 V C -0.338 175.843 176.094 0.145 0.000 1.034 75 V CA -0.891 61.464 62.300 0.092 0.000 0.865 75 V CB 1.620 33.475 31.823 0.054 0.000 0.995 75 V HN 0.714 nan 8.190 nan 0.000 0.424 76 L N 4.865 126.144 121.223 0.094 0.000 2.322 76 L HA 0.765 5.116 4.340 0.019 0.000 0.279 76 L C -0.671 176.238 176.870 0.065 0.000 1.036 76 L CA -0.883 54.014 54.840 0.095 0.000 0.807 76 L CB 1.923 44.013 42.059 0.051 0.000 1.226 76 L HN 0.322 nan 8.230 nan 0.000 0.433 77 V N 1.571 121.525 119.914 0.067 0.000 2.531 77 V HA 0.934 5.066 4.120 0.019 0.000 0.301 77 V C 0.265 176.339 176.094 -0.034 0.000 1.034 77 V CA -0.135 62.169 62.300 0.005 0.000 0.865 77 V CB 1.403 33.224 31.823 -0.003 0.000 0.995 77 V HN 1.028 nan 8.190 nan 0.000 0.424 78 G N 5.242 114.019 108.800 -0.038 0.000 2.348 78 G HA2 0.414 4.386 3.960 0.019 0.000 0.296 78 G HA3 0.414 4.386 3.960 0.019 0.000 0.296 78 G C -3.083 171.797 174.900 -0.034 0.000 1.258 78 G CA -0.422 44.651 45.100 -0.046 0.000 0.868 78 G HN 0.381 nan 8.290 nan 0.000 0.488 79 P HA 0.200 nan 4.420 nan 0.000 0.228 79 P C 0.311 177.601 177.300 -0.017 0.000 1.748 79 P CA 0.244 63.331 63.100 -0.022 0.000 0.909 79 P CB -0.206 31.483 31.700 -0.019 0.000 1.882 80 T N 1.415 115.959 114.554 -0.017 0.000 2.919 80 T HA 0.203 4.565 4.350 0.019 0.000 0.302 80 T C -1.245 173.447 174.700 -0.014 0.000 1.031 80 T CA -1.461 60.631 62.100 -0.014 0.000 1.127 80 T CB 0.382 69.243 68.868 -0.013 0.000 0.952 80 T HN 0.001 nan 8.240 nan 0.000 0.540 81 P HA 0.094 nan 4.420 nan 0.000 0.220 81 P C -0.094 177.199 177.300 -0.011 0.000 1.148 81 P CA 0.415 63.508 63.100 -0.011 0.000 0.803 81 P CB 0.240 31.934 31.700 -0.010 0.000 0.782 82 V N -1.171 118.736 119.914 -0.012 0.000 3.178 82 V HA 0.294 4.425 4.120 0.019 0.000 0.302 82 V C -1.317 174.769 176.094 -0.013 0.000 1.262 82 V CA -1.158 61.135 62.300 -0.012 0.000 1.030 82 V CB 2.243 34.060 31.823 -0.010 0.000 1.074 82 V HN -0.230 nan 8.190 nan 0.000 0.438 83 N N 3.718 122.409 118.700 -0.014 0.000 2.454 83 N HA 0.355 5.106 4.740 0.019 0.000 0.260 83 N C -0.756 174.747 175.510 -0.012 0.000 1.218 83 N CA 0.515 53.557 53.050 -0.014 0.000 0.904 83 N CB 0.736 39.213 38.487 -0.016 0.000 1.065 83 N HN 0.530 nan 8.380 nan 0.000 0.462 84 I N 3.305 123.868 120.570 -0.010 0.000 2.447 84 I HA 0.250 4.431 4.170 0.019 0.000 0.287 84 I C -0.351 175.762 176.117 -0.006 0.000 1.023 84 I CA -0.687 60.608 61.300 -0.009 0.000 1.083 84 I CB 1.645 39.641 38.000 -0.008 0.000 1.245 84 I HN 0.177 nan 8.210 nan 0.000 0.434 85 I N 5.762 126.327 120.570 -0.007 0.000 2.312 85 I HA 0.350 4.532 4.170 0.019 0.000 0.291 85 I C 0.889 177.003 176.117 -0.005 0.000 1.031 85 I CA 0.091 61.389 61.300 -0.005 0.000 1.293 85 I CB 0.494 38.490 38.000 -0.006 0.000 1.403 85 I HN 0.585 nan 8.210 nan 0.000 0.484 86 G N 5.748 114.548 108.800 -0.000 0.000 2.557 86 G HA2 0.391 4.362 3.960 0.019 0.000 0.302 86 G HA3 0.391 4.362 3.960 0.019 0.000 0.302 86 G C 0.853 175.754 174.900 0.002 0.000 1.311 86 G CA -0.559 44.541 45.100 0.000 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.080 120.581 120.500 0.002 0.000 2.152 87 R HA -0.130 4.221 4.340 0.019 0.000 0.232 87 R C 2.379 178.683 176.300 0.008 0.000 1.117 87 R CA 1.398 57.500 56.100 0.004 0.000 0.981 87 R CB -0.119 30.183 30.300 0.004 0.000 0.870 87 R HN 0.700 nan 8.270 nan 0.000 0.451 88 N N 1.185 119.892 118.700 0.011 0.000 2.166 88 N HA -0.188 4.563 4.740 0.019 0.000 0.186 88 N C 1.544 177.064 175.510 0.017 0.000 1.019 88 N CA 1.466 54.525 53.050 0.015 0.000 0.856 88 N CB -0.271 38.228 38.487 0.019 0.000 0.993 88 N HN 0.294 nan 8.380 nan 0.000 0.426 89 L N -0.194 121.038 121.223 0.015 0.000 2.408 89 L HA 0.217 4.568 4.340 0.019 0.000 0.215 89 L C 2.454 179.331 176.870 0.012 0.000 1.081 89 L CA 0.013 54.863 54.840 0.016 0.000 0.840 89 L CB -0.180 41.889 42.059 0.016 0.000 1.002 89 L HN -0.005 nan 8.230 nan 0.000 0.468 90 L N 0.340 121.566 121.223 0.005 0.000 2.079 90 L HA -0.202 4.150 4.340 0.019 0.000 0.210 90 L C 2.861 179.732 176.870 0.002 0.000 1.081 90 L CA 2.066 56.904 54.840 -0.003 0.000 0.752 90 L CB -0.988 41.067 42.059 -0.007 0.000 0.896 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 T N -3.437 111.122 114.554 0.008 0.000 2.821 91 T HA -0.217 4.144 4.350 0.019 0.000 0.267 91 T C 1.777 176.488 174.700 0.019 0.000 1.046 91 T CA 0.960 63.067 62.100 0.012 0.000 1.139 91 T CB -0.311 68.565 68.868 0.013 0.000 0.871 91 T HN 0.363 nan 8.240 nan 0.000 0.454 92 Q N 1.103 120.917 119.800 0.023 0.000 2.084 92 Q HA -0.002 4.349 4.340 0.019 0.000 0.202 92 Q C 2.429 178.458 176.000 0.049 0.000 0.978 92 Q CA 1.673 57.495 55.803 0.033 0.000 0.844 92 Q CB -0.528 28.230 28.738 0.033 0.000 0.898 92 Q HN 0.852 nan 8.270 nan 0.000 0.426 93 I N -3.703 116.895 120.570 0.048 0.000 3.684 93 I HA 0.294 4.475 4.170 0.019 0.000 0.304 93 I C 0.823 176.972 176.117 0.053 0.000 1.278 93 I CA 0.640 61.988 61.300 0.080 0.000 1.272 93 I CB -0.185 37.839 38.000 0.039 0.000 1.029 93 I HN 0.193 nan 8.210 nan 0.000 0.458 94 G N 1.338 110.157 108.800 0.031 0.000 2.149 94 G HA2 -0.288 3.683 3.960 0.019 0.000 0.235 94 G HA3 -0.288 3.683 3.960 0.019 0.000 0.235 94 G C 0.178 175.075 174.900 -0.004 0.000 1.018 94 G CA 0.011 45.124 45.100 0.023 0.000 0.728 94 G HN 0.589 nan 8.290 nan 0.000 0.508 95 C N 2.207 121.496 119.300 -0.018 0.000 2.514 95 C HA 0.821 5.292 4.460 0.019 0.000 0.392 95 C C 1.183 176.167 174.990 -0.010 0.000 1.294 95 C CA 0.784 59.784 59.018 -0.029 0.000 1.957 95 C CB -0.380 27.335 27.740 -0.040 0.000 2.541 95 C HN 1.047 nan 8.230 nan 0.000 0.569 96 T N 4.531 119.082 114.554 -0.005 0.000 2.916 96 T HA 0.619 4.980 4.350 0.019 0.000 0.292 96 T C -0.762 173.948 174.700 0.018 0.000 1.064 96 T CA -0.827 61.278 62.100 0.008 0.000 1.011 96 T CB 1.022 69.897 68.868 0.011 0.000 1.152 96 T HN 0.615 nan 8.240 nan 0.000 0.510 97 L N 1.903 123.148 121.223 0.038 0.000 2.307 97 L HA 0.549 4.901 4.340 0.019 0.000 0.282 97 L C 0.044 176.984 176.870 0.117 0.000 1.051 97 L CA -0.802 54.079 54.840 0.069 0.000 0.804 97 L CB 0.948 43.054 42.059 0.079 0.000 1.197 97 L HN 0.686 nan 8.230 nan 0.000 0.431 98 N N 3.676 122.463 118.700 0.147 0.000 2.310 98 N HA 0.624 5.375 4.740 0.019 0.000 0.292 98 N C -1.266 174.408 175.510 0.272 0.000 1.049 98 N CA -0.324 52.810 53.050 0.139 0.000 0.849 98 N CB 2.870 41.389 38.487 0.054 0.000 1.532 98 N HN 0.391 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574