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 1kj7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 Q N 1.059 120.868 119.800 0.015 0.000 2.322 2 Q HA 0.693 4.981 4.340 -0.087 0.000 0.265 2 Q C -1.273 174.739 176.000 0.020 0.000 0.985 2 Q CA -0.626 55.186 55.803 0.016 0.000 0.849 2 Q CB 1.027 29.780 28.738 0.026 0.000 1.274 2 Q HN 0.418 nan 8.270 nan 0.000 0.449 3 I N 3.683 124.261 120.570 0.012 0.000 2.378 3 I HA 0.302 4.420 4.170 -0.087 0.000 0.291 3 I C 0.350 176.474 176.117 0.012 0.000 0.992 3 I CA -0.777 60.531 61.300 0.014 0.000 1.154 3 I CB 1.906 39.904 38.000 -0.002 0.000 1.315 3 I HN 0.691 nan 8.210 nan 0.000 0.448 4 T N 3.591 118.168 114.554 0.040 0.000 2.902 4 T HA 0.523 4.821 4.350 -0.087 0.000 0.280 4 T C 0.356 175.029 174.700 -0.047 0.000 0.992 4 T CA -0.712 61.404 62.100 0.027 0.000 1.015 4 T CB 1.451 70.435 68.868 0.192 0.000 1.044 4 T HN 0.472 nan 8.240 nan 0.000 0.520 5 L N 0.333 121.415 121.223 -0.234 0.000 2.928 5 L HA 0.330 4.618 4.340 -0.087 0.000 0.246 5 L C 0.824 177.517 176.870 -0.294 0.000 1.239 5 L CA -0.569 54.119 54.840 -0.253 0.000 1.035 5 L CB -0.349 41.542 42.059 -0.280 0.000 1.360 5 L HN 0.766 nan 8.230 nan 0.000 0.529 6 W N 1.222 122.515 121.300 -0.012 0.000 2.519 6 W HA 0.012 4.621 4.660 -0.085 0.000 0.266 6 W C 1.436 177.948 176.519 -0.012 0.000 1.253 6 W CA 0.404 57.742 57.345 -0.012 0.000 1.274 6 W CB 0.035 29.490 29.460 -0.008 0.000 1.114 6 W HN 0.060 nan 8.180 nan 0.000 0.596 7 K N 0.737 121.232 120.400 0.158 0.000 2.400 7 K HA 0.586 4.854 4.320 -0.087 0.000 0.246 7 K C -0.343 176.276 176.600 0.033 0.000 0.995 7 K CA -1.142 55.200 56.287 0.091 0.000 0.840 7 K CB 0.521 33.075 32.500 0.091 0.000 1.293 7 K HN -0.057 nan 8.250 nan 0.000 0.445 8 R N 2.137 122.648 120.500 0.018 0.000 2.522 8 R HA 0.107 4.395 4.340 -0.087 0.000 0.284 8 R C -1.819 174.481 176.300 -0.002 0.000 1.032 8 R CA -1.169 54.929 56.100 -0.002 0.000 1.049 8 R CB 0.499 30.797 30.300 -0.003 0.000 0.956 8 R HN 0.498 nan 8.270 nan 0.000 0.422 9 P HA 0.018 nan 4.420 nan 0.000 0.235 9 P C -0.699 176.595 177.300 -0.010 0.000 1.765 9 P CA 0.282 63.375 63.100 -0.012 0.000 1.034 9 P CB 0.056 31.740 31.700 -0.026 0.000 1.984 10 L N 2.403 123.624 121.223 -0.003 0.000 2.305 10 L HA 0.406 4.694 4.340 -0.087 0.000 0.281 10 L C 0.893 177.763 176.870 -0.001 0.000 1.085 10 L CA -0.661 54.176 54.840 -0.004 0.000 0.813 10 L CB 1.475 43.534 42.059 -0.001 0.000 1.157 10 L HN 0.093 nan 8.230 nan 0.000 0.436 11 V N -0.492 119.421 119.914 -0.003 0.000 3.141 11 V HA 0.617 4.685 4.120 -0.087 0.000 0.312 11 V C -0.178 175.917 176.094 0.001 0.000 1.157 11 V CA -0.650 61.651 62.300 0.001 0.000 1.041 11 V CB 2.002 33.824 31.823 -0.001 0.000 1.071 11 V HN 0.614 nan 8.190 nan 0.000 0.441 12 T N 3.882 118.440 114.554 0.006 0.000 2.806 12 T HA 0.700 4.998 4.350 -0.087 0.000 0.290 12 T C -0.052 174.652 174.700 0.007 0.000 0.966 12 T CA 0.030 62.133 62.100 0.005 0.000 1.060 12 T CB 0.577 69.449 68.868 0.007 0.000 0.927 12 T HN 0.944 nan 8.240 nan 0.000 0.485 13 I N 0.349 120.920 120.570 0.002 0.000 2.846 13 I HA 0.774 4.892 4.170 -0.087 0.000 0.307 13 I C -0.420 175.697 176.117 -0.001 0.000 1.053 13 I CA -1.461 59.841 61.300 0.003 0.000 1.050 13 I CB 2.150 40.150 38.000 -0.001 0.000 1.239 13 I HN 0.410 nan 8.210 nan 0.000 0.439 14 R N 5.157 125.657 120.500 0.001 0.000 2.393 14 R HA 0.711 4.999 4.340 -0.087 0.000 0.315 14 R C -1.785 174.510 176.300 -0.009 0.000 0.952 14 R CA -0.634 55.464 56.100 -0.004 0.000 0.842 14 R CB 1.621 31.921 30.300 0.000 0.000 1.163 14 R HN 0.926 nan 8.270 nan 0.000 0.450 15 I N 4.123 124.682 120.570 -0.019 0.000 2.503 15 I HA 0.352 4.470 4.170 -0.087 0.000 0.282 15 I C 0.139 176.235 176.117 -0.035 0.000 1.059 15 I CA 0.107 61.391 61.300 -0.028 0.000 1.081 15 I CB 1.560 39.536 38.000 -0.039 0.000 1.210 15 I HN 0.941 nan 8.210 nan 0.000 0.450 16 G N 4.722 113.505 108.800 -0.029 0.000 2.272 16 G HA2 -0.131 3.777 3.960 -0.087 0.000 0.280 16 G HA3 -0.131 3.777 3.960 -0.087 0.000 0.280 16 G C 0.995 175.882 174.900 -0.022 0.000 1.067 16 G CA 0.251 45.334 45.100 -0.029 0.000 0.902 16 G HN 1.951 nan 8.290 nan 0.000 0.500 17 G N -2.012 106.779 108.800 -0.016 0.000 2.189 17 G HA2 -0.272 3.636 3.960 -0.087 0.000 0.267 17 G HA3 -0.272 3.636 3.960 -0.087 0.000 0.267 17 G C 0.319 175.210 174.900 -0.015 0.000 0.975 17 G CA 1.153 46.245 45.100 -0.013 0.000 0.644 17 G HN 1.152 nan 8.290 nan 0.000 0.537 18 Q N -0.261 119.528 119.800 -0.020 0.000 2.256 18 Q HA 0.630 4.918 4.340 -0.087 0.000 0.257 18 Q C 0.156 176.145 176.000 -0.018 0.000 0.936 18 Q CA -0.424 55.366 55.803 -0.021 0.000 0.903 18 Q CB 1.878 30.598 28.738 -0.030 0.000 1.263 18 Q HN 0.413 nan 8.270 nan 0.000 0.440 19 L N 2.662 123.876 121.223 -0.014 0.000 2.282 19 L HA 0.505 4.793 4.340 -0.087 0.000 0.288 19 L C 0.090 176.952 176.870 -0.013 0.000 1.033 19 L CA -0.272 54.561 54.840 -0.011 0.000 0.807 19 L CB 0.904 42.959 42.059 -0.007 0.000 1.209 19 L HN 0.345 nan 8.230 nan 0.000 0.423 20 K N 2.293 122.685 120.400 -0.013 0.000 2.482 20 K HA 0.402 4.671 4.320 -0.087 0.000 0.257 20 K C -1.213 175.381 176.600 -0.010 0.000 0.969 20 K CA -0.896 55.383 56.287 -0.014 0.000 0.842 20 K CB 2.977 35.465 32.500 -0.020 0.000 1.359 20 K HN 0.442 nan 8.250 nan 0.000 0.441 21 E N 1.011 121.205 120.200 -0.010 0.000 2.197 21 E HA 0.514 4.812 4.350 -0.087 0.000 0.281 21 E C -1.528 175.065 176.600 -0.010 0.000 0.995 21 E CA -0.509 55.886 56.400 -0.008 0.000 0.808 21 E CB 1.309 31.005 29.700 -0.007 0.000 1.093 21 E HN 0.619 nan 8.360 nan 0.000 0.394 22 A N 4.057 126.871 122.820 -0.009 0.000 2.539 22 A HA 0.490 4.758 4.320 -0.087 0.000 0.296 22 A C -1.694 175.883 177.584 -0.012 0.000 1.073 22 A CA -0.777 51.253 52.037 -0.012 0.000 0.700 22 A CB 1.320 20.312 19.000 -0.012 0.000 1.296 22 A HN 0.576 nan 8.150 nan 0.000 0.405 23 L N 1.898 123.112 121.223 -0.015 0.000 2.276 23 L HA 0.494 4.783 4.340 -0.087 0.000 0.286 23 L C -0.594 176.264 176.870 -0.020 0.000 1.061 23 L CA -0.225 54.604 54.840 -0.018 0.000 0.807 23 L CB 0.622 42.670 42.059 -0.020 0.000 1.177 23 L HN 0.598 nan 8.230 nan 0.000 0.429 24 L N 5.496 126.705 121.223 -0.023 0.000 2.456 24 L HA 0.228 4.516 4.340 -0.087 0.000 0.277 24 L C -0.028 176.824 176.870 -0.030 0.000 1.124 24 L CA -0.000 54.824 54.840 -0.026 0.000 0.880 24 L CB -0.098 41.944 42.059 -0.029 0.000 1.192 24 L HN 0.647 nan 8.230 nan 0.000 0.463 25 N N 1.847 120.530 118.700 -0.028 0.000 2.626 25 N HA 0.098 4.786 4.740 -0.087 0.000 0.249 25 N C 0.874 176.366 175.510 -0.030 0.000 1.021 25 N CA -0.387 52.645 53.050 -0.031 0.000 0.886 25 N CB 1.348 39.817 38.487 -0.029 0.000 1.149 25 N HN 0.559 nan 8.380 nan 0.000 0.517 26 T N -0.947 113.587 114.554 -0.034 0.000 3.113 26 T HA 0.038 4.336 4.350 -0.087 0.000 0.263 26 T C 1.398 176.080 174.700 -0.030 0.000 1.143 26 T CA 0.705 62.788 62.100 -0.030 0.000 1.090 26 T CB -0.088 68.760 68.868 -0.032 0.000 0.922 26 T HN 0.363 nan 8.240 nan 0.000 0.521 27 G N 0.313 109.092 108.800 -0.035 0.000 3.284 27 G HA2 0.569 4.477 3.960 -0.087 0.000 0.236 27 G HA3 0.569 4.477 3.960 -0.087 0.000 0.236 27 G C 0.230 175.110 174.900 -0.034 0.000 1.158 27 G CA -0.029 45.049 45.100 -0.037 0.000 0.774 27 G HN 0.803 nan 8.290 nan 0.000 0.545 28 A N 0.066 122.869 122.820 -0.028 0.000 2.356 28 A HA 0.580 4.848 4.320 -0.087 0.000 0.310 28 A C 0.427 178.001 177.584 -0.016 0.000 1.075 28 A CA -0.541 51.481 52.037 -0.025 0.000 0.746 28 A CB 1.290 20.275 19.000 -0.025 0.000 1.221 28 A HN 0.012 nan 8.150 nan 0.000 0.443 29 D N 0.763 121.156 120.400 -0.013 0.000 2.149 29 D HA -0.025 4.563 4.640 -0.087 0.000 0.201 29 D C -0.051 176.250 176.300 0.002 0.000 0.972 29 D CA 1.435 55.433 54.000 -0.004 0.000 0.835 29 D CB 0.254 41.054 40.800 0.000 0.000 0.966 29 D HN 0.641 nan 8.370 nan 0.000 0.476 30 D N -0.187 120.214 120.400 0.002 0.000 2.392 30 D HA 0.256 4.844 4.640 -0.087 0.000 0.246 30 D C -0.289 176.015 176.300 0.006 0.000 1.013 30 D CA -0.318 53.687 54.000 0.010 0.000 0.993 30 D CB 1.432 42.243 40.800 0.018 0.000 1.219 30 D HN -0.268 nan 8.370 nan 0.000 0.538 31 T N 0.605 115.167 114.554 0.013 0.000 2.744 31 T HA 0.421 4.719 4.350 -0.087 0.000 0.291 31 T C -0.167 174.541 174.700 0.013 0.000 0.957 31 T CA -0.474 61.631 62.100 0.009 0.000 1.002 31 T CB 0.782 69.658 68.868 0.012 0.000 0.919 31 T HN 0.038 nan 8.240 nan 0.000 0.468 32 V N 5.772 125.688 119.914 0.003 0.000 2.444 32 V HA 0.522 4.590 4.120 -0.087 0.000 0.294 32 V C -0.308 175.782 176.094 -0.007 0.000 1.022 32 V CA -0.855 61.446 62.300 0.003 0.000 0.850 32 V CB 1.453 33.275 31.823 -0.003 0.000 0.992 32 V HN 0.725 nan 8.190 nan 0.000 0.426 33 L N 3.021 124.238 121.223 -0.010 0.000 2.333 33 L HA 0.617 4.905 4.340 -0.087 0.000 0.269 33 L C 0.346 177.199 176.870 -0.028 0.000 1.010 33 L CA -0.868 53.958 54.840 -0.023 0.000 0.818 33 L CB 2.005 44.043 42.059 -0.036 0.000 1.306 33 L HN 0.585 nan 8.230 nan 0.000 0.430 34 E N 0.997 121.178 120.200 -0.031 0.000 2.422 34 E HA 0.035 4.333 4.350 -0.087 0.000 0.260 34 E C -0.552 176.022 176.600 -0.044 0.000 1.108 34 E CA -0.541 55.839 56.400 -0.033 0.000 0.943 34 E CB 0.425 30.107 29.700 -0.030 0.000 0.961 34 E HN 0.323 nan 8.360 nan 0.000 0.443 35 E N 1.937 122.110 120.200 -0.046 0.000 2.765 35 E HA -0.092 4.206 4.350 -0.087 0.000 0.256 35 E C 0.028 176.590 176.600 -0.063 0.000 0.935 35 E CA 1.080 57.446 56.400 -0.058 0.000 0.954 35 E CB 0.007 29.676 29.700 -0.051 0.000 0.908 35 E HN 0.435 nan 8.360 nan 0.000 0.500 36 M N 0.776 120.326 119.600 -0.083 0.000 2.790 36 M HA 0.379 4.807 4.480 -0.087 0.000 0.272 36 M C -1.589 174.638 176.300 -0.121 0.000 1.168 36 M CA -0.938 54.307 55.300 -0.092 0.000 0.829 36 M CB 1.488 34.029 32.600 -0.099 0.000 1.675 36 M HN -0.033 nan 8.290 nan 0.000 0.505 37 N N 1.193 119.830 118.700 -0.104 0.000 2.438 37 N HA 0.795 5.483 4.740 -0.087 0.000 0.282 37 N C -1.552 173.853 175.510 -0.176 0.000 1.037 37 N CA -0.361 52.630 53.050 -0.098 0.000 0.942 37 N CB 1.655 40.126 38.487 -0.027 0.000 1.136 37 N HN 0.509 nan 8.380 nan 0.000 0.481 38 L N 2.133 123.182 121.223 -0.290 0.000 2.354 38 L HA 0.660 4.948 4.340 -0.087 0.000 0.264 38 L C -2.170 174.665 176.870 -0.060 0.000 1.008 38 L CA -1.960 52.657 54.840 -0.373 0.000 0.819 38 L CB 2.002 43.483 42.059 -0.963 0.000 1.339 38 L HN 0.326 nan 8.230 nan 0.000 0.420 39 P HA 0.464 nan 4.420 nan 0.000 0.274 39 P C -0.239 177.215 177.300 0.257 0.000 1.256 39 P CA 0.076 63.255 63.100 0.132 0.000 0.795 39 P CB 0.732 32.473 31.700 0.070 0.000 1.038 40 G N -1.927 107.004 108.800 0.219 0.000 2.746 40 G HA2 0.288 4.196 3.960 -0.087 0.000 0.685 40 G HA3 0.288 4.196 3.960 -0.087 0.000 0.685 40 G C -0.489 174.546 174.900 0.225 0.000 1.350 40 G CA -0.360 44.865 45.100 0.208 0.000 0.837 40 G HN 0.640 nan 8.290 nan 0.000 0.564 41 K N 0.456 120.907 120.400 0.086 0.000 2.185 41 K HA 0.713 4.981 4.320 -0.087 0.000 0.271 41 K C 0.462 177.004 176.600 -0.097 0.000 1.013 41 K CA 0.555 56.803 56.287 -0.064 0.000 0.943 41 K CB 0.715 33.140 32.500 -0.124 0.000 0.998 41 K HN 1.819 nan 8.250 nan 0.000 0.468 42 W N -1.505 119.628 121.300 -0.278 0.000 2.950 42 W HA 0.752 5.353 4.660 -0.099 0.000 0.340 42 W C -0.406 175.960 176.519 -0.255 0.000 1.139 42 W CA -0.950 56.112 57.345 -0.470 0.000 1.188 42 W CB 0.486 29.360 29.460 -0.977 0.000 1.426 42 W HN 0.817 nan 8.180 nan 0.000 0.531 43 K N 2.059 122.499 120.400 0.066 0.000 2.259 43 K HA 0.700 4.968 4.320 -0.087 0.000 0.252 43 K C -3.069 173.683 176.600 0.253 0.000 0.936 43 K CA -1.728 54.575 56.287 0.028 0.000 0.810 43 K CB 1.025 33.512 32.500 -0.021 0.000 1.143 43 K HN 0.312 nan 8.250 nan 0.000 0.427 44 P HA 0.427 nan 4.420 nan 0.000 0.271 44 P C -0.526 176.852 177.300 0.131 0.000 1.216 44 P CA -0.058 63.195 63.100 0.255 0.000 0.776 44 P CB 1.029 32.853 31.700 0.207 0.000 0.881 45 K N 1.950 122.416 120.400 0.109 0.000 2.532 45 K HA 0.702 4.970 4.320 -0.087 0.000 0.265 45 K C -1.113 175.536 176.600 0.082 0.000 0.948 45 K CA -0.615 55.721 56.287 0.082 0.000 0.842 45 K CB 1.515 34.060 32.500 0.075 0.000 1.392 45 K HN 0.432 nan 8.250 nan 0.000 0.436 46 M N 2.807 122.462 119.600 0.091 0.000 2.311 46 M HA 0.659 5.087 4.480 -0.087 0.000 0.325 46 M C -0.411 175.997 176.300 0.180 0.000 1.061 46 M CA -1.047 54.332 55.300 0.132 0.000 0.957 46 M CB 1.233 33.904 32.600 0.120 0.000 1.646 46 M HN 0.814 nan 8.290 nan 0.000 0.434 47 I N -0.815 119.863 120.570 0.181 0.000 3.042 47 I HA 1.052 5.170 4.170 -0.087 0.000 0.310 47 I C -0.409 175.708 176.117 -0.000 0.000 1.117 47 I CA -0.839 60.531 61.300 0.115 0.000 1.003 47 I CB 2.417 40.439 38.000 0.037 0.000 1.228 47 I HN 0.649 nan 8.210 nan 0.000 0.443 48 G N 0.690 109.339 108.800 -0.253 0.000 2.569 48 G HA2 0.816 4.724 3.960 -0.087 0.000 0.300 48 G HA3 0.816 4.724 3.960 -0.087 0.000 0.300 48 G C -0.903 173.768 174.900 -0.382 0.000 1.269 48 G CA -0.517 44.179 45.100 -0.673 0.000 0.959 48 G HN 1.141 nan 8.290 nan 0.000 0.478 49 G N -1.089 107.495 108.800 -0.359 0.000 2.772 49 G HA2 0.499 4.407 3.960 -0.087 0.000 0.284 49 G HA3 0.499 4.407 3.960 -0.087 0.000 0.284 49 G C -0.924 173.866 174.900 -0.183 0.000 1.217 49 G CA -0.877 44.099 45.100 -0.206 0.000 0.831 49 G HN 0.678 nan 8.290 nan 0.000 0.523 50 I N 1.230 121.731 120.570 -0.114 0.000 2.575 50 I HA 0.367 4.485 4.170 -0.087 0.000 0.285 50 I C 1.580 177.652 176.117 -0.075 0.000 1.085 50 I CA 1.677 62.927 61.300 -0.084 0.000 1.403 50 I CB 1.213 39.178 38.000 -0.058 0.000 1.409 50 I HN 1.169 nan 8.210 nan 0.000 0.557 51 G N 3.586 112.354 108.800 -0.054 0.000 2.299 51 G HA2 -0.105 3.803 3.960 -0.087 0.000 0.237 51 G HA3 -0.105 3.803 3.960 -0.087 0.000 0.237 51 G C 0.495 175.382 174.900 -0.022 0.000 1.027 51 G CA -0.033 45.048 45.100 -0.031 0.000 0.619 51 G HN 1.523 nan 8.290 nan 0.000 0.513 52 G N -1.275 107.478 108.800 -0.079 0.000 2.250 52 G HA2 0.456 4.364 3.960 -0.087 0.000 0.252 52 G HA3 0.456 4.364 3.960 -0.087 0.000 0.252 52 G C -0.726 174.045 174.900 -0.215 0.000 1.325 52 G CA -0.132 44.935 45.100 -0.054 0.000 1.091 52 G HN 1.041 nan 8.290 nan 0.000 0.476 53 F N 1.027 120.977 119.950 0.000 0.000 2.432 53 F HA 0.832 5.365 4.527 0.009 0.000 0.329 53 F C 1.022 176.823 175.800 0.001 0.000 1.076 53 F CA -0.443 57.558 58.000 0.002 0.000 1.018 53 F CB 1.770 40.772 39.000 0.004 0.000 1.201 53 F HN 0.645 nan 8.300 nan 0.000 0.489 54 I N -1.735 118.936 120.570 0.168 0.000 2.969 54 I HA 0.874 4.992 4.170 -0.087 0.000 0.307 54 I C -0.836 175.340 176.117 0.098 0.000 1.149 54 I CA -1.264 60.095 61.300 0.099 0.000 1.008 54 I CB 1.683 39.707 38.000 0.041 0.000 1.232 54 I HN 0.512 nan 8.210 nan 0.000 0.435 55 K N 3.506 123.945 120.400 0.065 0.000 2.156 55 K HA 0.818 5.086 4.320 -0.087 0.000 0.271 55 K C -0.567 176.050 176.600 0.028 0.000 0.995 55 K CA -0.074 56.247 56.287 0.056 0.000 0.890 55 K CB 1.221 33.751 32.500 0.049 0.000 1.073 55 K HN 1.055 nan 8.250 nan 0.000 0.454 56 V N -1.774 118.158 119.914 0.030 0.000 3.158 56 V HA 0.737 4.805 4.120 -0.087 0.000 0.311 56 V C -0.554 175.530 176.094 -0.015 0.000 1.181 56 V CA -1.454 60.845 62.300 -0.002 0.000 1.054 56 V CB 2.022 33.855 31.823 0.018 0.000 1.085 56 V HN 0.821 nan 8.190 nan 0.000 0.446 57 R N 1.130 121.585 120.500 -0.075 0.000 2.387 57 R HA 0.501 4.789 4.340 -0.087 0.000 0.314 57 R C -0.869 175.424 176.300 -0.013 0.000 0.958 57 R CA -0.462 55.554 56.100 -0.140 0.000 0.846 57 R CB 1.978 31.908 30.300 -0.616 0.000 1.147 57 R HN 0.886 nan 8.270 nan 0.000 0.447 58 Q N 3.458 123.275 119.800 0.028 0.000 2.303 58 Q HA 0.223 4.511 4.340 -0.087 0.000 0.257 58 Q C -1.438 174.544 176.000 -0.030 0.000 0.941 58 Q CA -0.449 55.386 55.803 0.054 0.000 0.931 58 Q CB 0.757 29.536 28.738 0.067 0.000 1.215 58 Q HN 0.503 nan 8.270 nan 0.000 0.437 59 Y N 2.249 122.615 120.300 0.109 0.000 2.352 59 Y HA 0.330 4.828 4.550 -0.086 0.000 0.339 59 Y C -0.115 175.829 175.900 0.073 0.000 0.992 59 Y CA -0.745 57.422 58.100 0.110 0.000 1.100 59 Y CB 1.508 40.019 38.460 0.084 0.000 1.192 59 Y HN 0.560 nan 8.280 nan 0.000 0.458 60 D N 2.657 123.170 120.400 0.189 0.000 2.217 60 D HA 0.150 4.738 4.640 -0.087 0.000 0.248 60 D C -0.326 176.040 176.300 0.111 0.000 1.008 60 D CA -0.288 53.785 54.000 0.121 0.000 0.914 60 D CB 1.383 42.229 40.800 0.077 0.000 1.182 60 D HN 0.495 nan 8.370 nan 0.000 0.451 61 Q N 0.437 120.284 119.800 0.079 0.000 2.452 61 Q HA -0.166 4.122 4.340 -0.087 0.000 0.318 61 Q C -0.649 175.389 176.000 0.062 0.000 1.386 61 Q CA 0.649 56.489 55.803 0.062 0.000 0.872 61 Q CB -0.966 27.804 28.738 0.053 0.000 1.151 61 Q HN 0.420 nan 8.270 nan 0.000 0.417 62 I N 1.124 121.732 120.570 0.062 0.000 2.353 62 I HA 0.320 4.438 4.170 -0.087 0.000 0.293 62 I C -1.924 174.208 176.117 0.025 0.000 0.992 62 I CA -2.399 58.926 61.300 0.042 0.000 1.268 62 I CB 1.099 39.117 38.000 0.031 0.000 1.387 62 I HN -0.114 nan 8.210 nan 0.000 0.478 63 P HA 0.309 nan 4.420 nan 0.000 0.281 63 P C -0.876 176.428 177.300 0.007 0.000 1.252 63 P CA -0.219 62.889 63.100 0.014 0.000 0.778 63 P CB 1.048 32.755 31.700 0.011 0.000 0.895 64 V N 2.829 122.750 119.914 0.012 0.000 2.623 64 V HA 0.313 4.381 4.120 -0.087 0.000 0.304 64 V C -0.128 175.977 176.094 0.019 0.000 1.054 64 V CA -0.630 61.675 62.300 0.009 0.000 0.882 64 V CB 2.001 33.828 31.823 0.008 0.000 1.002 64 V HN 0.473 nan 8.190 nan 0.000 0.424 65 E N 4.487 124.697 120.200 0.018 0.000 2.134 65 E HA 0.568 4.866 4.350 -0.087 0.000 0.278 65 E C -1.233 175.389 176.600 0.037 0.000 0.959 65 E CA -0.521 55.898 56.400 0.031 0.000 0.783 65 E CB 1.148 30.860 29.700 0.021 0.000 1.095 65 E HN 0.657 nan 8.360 nan 0.000 0.399 66 I N 4.801 125.407 120.570 0.059 0.000 2.359 66 I HA 0.162 4.280 4.170 -0.087 0.000 0.284 66 I C -0.044 176.124 176.117 0.086 0.000 1.018 66 I CA -0.772 60.558 61.300 0.049 0.000 1.173 66 I CB 1.049 39.065 38.000 0.025 0.000 1.326 66 I HN 0.739 nan 8.210 nan 0.000 0.462 67 C N 5.273 124.615 119.300 0.070 0.000 4.268 67 C HA -0.180 4.228 4.460 -0.087 0.000 0.299 67 C C 1.659 176.749 174.990 0.167 0.000 1.429 67 C CA 0.820 59.894 59.018 0.094 0.000 2.018 67 C CB -2.365 25.419 27.740 0.073 0.000 1.277 67 C HN 1.274 nan 8.230 nan 0.000 0.767 68 G N -1.592 107.276 108.800 0.114 0.000 2.268 68 G HA2 -0.231 3.677 3.960 -0.087 0.000 0.240 68 G HA3 -0.231 3.677 3.960 -0.087 0.000 0.240 68 G C -0.262 174.647 174.900 0.015 0.000 1.010 68 G CA 0.541 45.675 45.100 0.058 0.000 0.618 68 G HN 0.810 nan 8.290 nan 0.000 0.516 69 H N 1.610 120.681 119.070 0.002 0.000 2.580 69 H HA 0.640 5.144 4.556 -0.086 0.000 0.322 69 H C 0.700 176.029 175.328 0.002 0.000 1.082 69 H CA 0.802 56.851 56.048 0.003 0.000 1.383 69 H CB 1.050 30.814 29.762 0.003 0.000 1.450 69 H HN 0.695 nan 8.280 nan 0.000 0.505 70 K N 1.501 121.949 120.400 0.080 0.000 2.205 70 K HA 0.795 5.063 4.320 -0.087 0.000 0.279 70 K C -0.279 176.354 176.600 0.056 0.000 1.027 70 K CA -0.245 56.072 56.287 0.050 0.000 0.932 70 K CB 0.861 33.373 32.500 0.020 0.000 1.032 70 K HN 0.835 nan 8.250 nan 0.000 0.466 71 A N 1.280 124.125 122.820 0.043 0.000 2.498 71 A HA 0.894 5.162 4.320 -0.087 0.000 0.298 71 A C -1.114 176.487 177.584 0.028 0.000 1.075 71 A CA -0.665 51.394 52.037 0.036 0.000 0.714 71 A CB 1.103 20.124 19.000 0.035 0.000 1.299 71 A HN 0.731 nan 8.150 nan 0.000 0.407 72 I N 1.169 121.755 120.570 0.027 0.000 2.534 72 I HA 0.630 4.748 4.170 -0.087 0.000 0.286 72 I C 0.365 176.501 176.117 0.031 0.000 1.094 72 I CA -0.119 61.197 61.300 0.028 0.000 1.055 72 I CB 2.068 40.084 38.000 0.026 0.000 1.225 72 I HN 1.002 nan 8.210 nan 0.000 0.435 73 G N 3.240 112.061 108.800 0.036 0.000 2.494 73 G HA2 0.368 4.276 3.960 -0.087 0.000 0.308 73 G HA3 0.368 4.276 3.960 -0.087 0.000 0.308 73 G C -1.213 173.720 174.900 0.054 0.000 1.263 73 G CA -0.437 44.687 45.100 0.040 0.000 0.840 73 G HN 0.281 nan 8.290 nan 0.000 0.479 74 T N 0.382 114.970 114.554 0.056 0.000 2.851 74 T HA 0.506 4.804 4.350 -0.087 0.000 0.298 74 T C -0.276 174.468 174.700 0.074 0.000 0.977 74 T CA 0.079 62.224 62.100 0.075 0.000 1.126 74 T CB 1.305 70.212 68.868 0.065 0.000 0.916 74 T HN 0.527 nan 8.240 nan 0.000 0.529 75 V N 4.922 124.901 119.914 0.108 0.000 2.531 75 V HA 0.440 4.508 4.120 -0.087 0.000 0.301 75 V C -0.276 175.904 176.094 0.143 0.000 1.034 75 V CA -0.892 61.463 62.300 0.092 0.000 0.865 75 V CB 1.682 33.538 31.823 0.055 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 4.908 126.189 121.223 0.096 0.000 2.322 76 L HA 0.747 5.035 4.340 -0.087 0.000 0.279 76 L C -0.627 176.289 176.870 0.076 0.000 1.036 76 L CA -0.826 54.075 54.840 0.101 0.000 0.807 76 L CB 1.865 43.960 42.059 0.060 0.000 1.226 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 V N 1.442 121.407 119.914 0.084 0.000 2.604 77 V HA 0.957 5.025 4.120 -0.087 0.000 0.305 77 V C 0.279 176.362 176.094 -0.018 0.000 1.043 77 V CA -0.192 62.123 62.300 0.026 0.000 0.888 77 V CB 1.593 33.438 31.823 0.036 0.000 0.995 77 V HN 1.016 nan 8.190 nan 0.000 0.429 78 G N 4.492 113.275 108.800 -0.029 0.000 2.341 78 G HA2 0.392 4.300 3.960 -0.087 0.000 0.299 78 G HA3 0.392 4.300 3.960 -0.087 0.000 0.299 78 G C -3.078 171.805 174.900 -0.028 0.000 1.274 78 G CA -0.444 44.634 45.100 -0.036 0.000 0.853 78 G HN 0.414 nan 8.290 nan 0.000 0.493 79 P HA 0.167 nan 4.420 nan 0.000 0.232 79 P C 0.255 177.546 177.300 -0.015 0.000 1.738 79 P CA 0.430 63.520 63.100 -0.017 0.000 0.948 79 P CB -0.286 31.407 31.700 -0.012 0.000 1.943 80 T N 1.895 116.438 114.554 -0.018 0.000 2.889 80 T HA 0.263 4.561 4.350 -0.087 0.000 0.291 80 T C -0.956 173.733 174.700 -0.019 0.000 0.995 80 T CA -1.871 60.218 62.100 -0.019 0.000 1.092 80 T CB 0.654 69.511 68.868 -0.019 0.000 0.954 80 T HN 0.077 nan 8.240 nan 0.000 0.506 81 P HA 0.109 nan 4.420 nan 0.000 0.226 81 P C 0.164 177.453 177.300 -0.017 0.000 1.153 81 P CA 0.424 63.514 63.100 -0.017 0.000 0.777 81 P CB 0.237 31.927 31.700 -0.017 0.000 0.794 82 V N -0.139 119.764 119.914 -0.019 0.000 3.048 82 V HA 0.331 4.399 4.120 -0.087 0.000 0.303 82 V C -1.407 174.675 176.094 -0.019 0.000 1.214 82 V CA -1.099 61.190 62.300 -0.018 0.000 0.984 82 V CB 2.229 34.041 31.823 -0.018 0.000 1.054 82 V HN -0.179 nan 8.190 nan 0.000 0.430 83 N N 5.473 124.162 118.700 -0.018 0.000 2.468 83 N HA 0.413 5.101 4.740 -0.087 0.000 0.265 83 N C -0.399 175.101 175.510 -0.017 0.000 1.199 83 N CA 0.323 53.362 53.050 -0.018 0.000 0.928 83 N CB 0.772 39.248 38.487 -0.019 0.000 1.059 83 N HN 0.774 nan 8.380 nan 0.000 0.467 84 I N -0.938 119.622 120.570 -0.017 0.000 2.582 84 I HA 0.490 4.608 4.170 -0.087 0.000 0.292 84 I C -0.804 175.305 176.117 -0.013 0.000 1.066 84 I CA -0.978 60.312 61.300 -0.017 0.000 1.053 84 I CB 1.870 39.858 38.000 -0.020 0.000 1.241 84 I HN 0.046 nan 8.210 nan 0.000 0.421 85 I N 5.017 125.579 120.570 -0.014 0.000 2.304 85 I HA 0.457 4.575 4.170 -0.087 0.000 0.291 85 I C 0.945 177.055 176.117 -0.012 0.000 1.018 85 I CA 0.139 61.432 61.300 -0.011 0.000 1.260 85 I CB 0.753 38.745 38.000 -0.012 0.000 1.390 85 I HN 0.896 nan 8.210 nan 0.000 0.475 86 G N 5.749 114.544 108.800 -0.008 0.000 2.537 86 G HA2 0.362 4.270 3.960 -0.087 0.000 0.297 86 G HA3 0.362 4.270 3.960 -0.087 0.000 0.297 86 G C 0.894 175.790 174.900 -0.006 0.000 1.310 86 G CA -0.523 44.572 45.100 -0.009 0.000 1.027 86 G HN 0.583 nan 8.290 nan 0.000 0.505 87 R N 0.137 120.633 120.500 -0.006 0.000 2.159 87 R HA -0.142 4.146 4.340 -0.087 0.000 0.237 87 R C 2.379 178.680 176.300 0.002 0.000 1.131 87 R CA 1.457 57.555 56.100 -0.004 0.000 0.982 87 R CB -0.167 30.131 30.300 -0.003 0.000 0.868 87 R HN 0.699 nan 8.270 nan 0.000 0.453 88 N N 1.231 119.934 118.700 0.006 0.000 2.205 88 N HA -0.193 4.495 4.740 -0.087 0.000 0.186 88 N C 1.552 177.069 175.510 0.012 0.000 1.015 88 N CA 1.486 54.543 53.050 0.011 0.000 0.862 88 N CB -0.297 38.200 38.487 0.017 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.240 120.989 121.223 0.009 0.000 2.408 89 L HA 0.216 4.504 4.340 -0.087 0.000 0.215 89 L C 2.433 179.304 176.870 0.001 0.000 1.081 89 L CA 0.022 54.867 54.840 0.009 0.000 0.840 89 L CB -0.159 41.906 42.059 0.010 0.000 1.002 89 L HN -0.003 nan 8.230 nan 0.000 0.468 90 L N 0.197 121.416 121.223 -0.006 0.000 2.083 90 L HA -0.184 4.104 4.340 -0.087 0.000 0.209 90 L C 2.829 179.691 176.870 -0.013 0.000 1.083 90 L CA 1.966 56.796 54.840 -0.016 0.000 0.752 90 L CB -0.949 41.099 42.059 -0.019 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.544 111.008 114.554 -0.004 0.000 2.867 91 T HA -0.218 4.080 4.350 -0.087 0.000 0.268 91 T C 1.769 176.473 174.700 0.006 0.000 1.057 91 T CA 0.930 63.031 62.100 0.001 0.000 1.136 91 T CB -0.268 68.603 68.868 0.005 0.000 0.874 91 T HN 0.363 nan 8.240 nan 0.000 0.466 92 Q N 0.933 120.739 119.800 0.011 0.000 2.167 92 Q HA 0.056 4.344 4.340 -0.087 0.000 0.202 92 Q C 2.278 178.296 176.000 0.030 0.000 0.970 92 Q CA 1.404 57.219 55.803 0.021 0.000 0.855 92 Q CB -0.413 28.340 28.738 0.025 0.000 0.911 92 Q HN 0.855 nan 8.270 nan 0.000 0.438 93 I N -4.093 116.486 120.570 0.016 0.000 3.812 93 I HA 0.360 4.478 4.170 -0.087 0.000 0.320 93 I C 0.771 176.877 176.117 -0.019 0.000 1.276 93 I CA 0.444 61.754 61.300 0.016 0.000 1.164 93 I CB -0.058 37.914 38.000 -0.045 0.000 1.009 93 I HN 0.129 nan 8.210 nan 0.000 0.431 94 G N 1.477 110.273 108.800 -0.006 0.000 2.176 94 G HA2 -0.307 3.601 3.960 -0.087 0.000 0.252 94 G HA3 -0.307 3.601 3.960 -0.087 0.000 0.252 94 G C 0.216 175.097 174.900 -0.031 0.000 1.024 94 G CA 0.103 45.198 45.100 -0.009 0.000 0.755 94 G HN 0.611 nan 8.290 nan 0.000 0.507 95 C N 1.824 121.098 119.300 -0.043 0.000 2.593 95 C HA 0.823 5.231 4.460 -0.087 0.000 0.409 95 C C 1.153 176.130 174.990 -0.021 0.000 1.304 95 C CA 0.835 59.826 59.018 -0.045 0.000 2.007 95 C CB -0.204 27.504 27.740 -0.054 0.000 2.614 95 C HN 1.129 nan 8.230 nan 0.000 0.585 96 T N 4.381 118.927 114.554 -0.014 0.000 2.883 96 T HA 0.599 4.897 4.350 -0.087 0.000 0.296 96 T C -0.916 173.792 174.700 0.013 0.000 1.117 96 T CA -0.807 61.294 62.100 0.002 0.000 1.006 96 T CB 0.984 69.856 68.868 0.006 0.000 1.191 96 T HN 0.620 nan 8.240 nan 0.000 0.508 97 L N 1.945 123.189 121.223 0.035 0.000 2.309 97 L HA 0.590 4.878 4.340 -0.087 0.000 0.282 97 L C -0.186 176.755 176.870 0.119 0.000 1.036 97 L CA -0.860 54.019 54.840 0.064 0.000 0.806 97 L CB 1.132 43.233 42.059 0.070 0.000 1.220 97 L HN 0.680 nan 8.230 nan 0.000 0.429 98 N N 3.533 122.321 118.700 0.147 0.000 2.235 98 N HA 0.659 5.347 4.740 -0.087 0.000 0.293 98 N C -1.213 174.468 175.510 0.285 0.000 1.083 98 N CA -0.296 52.845 53.050 0.152 0.000 0.801 98 N CB 2.916 41.436 38.487 0.055 0.000 1.559 98 N HN 0.413 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.938 119.950 -0.020 0.000 2.286 99 F HA 0.000 4.475 4.527 -0.086 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574