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 3nuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 1.141 120.953 119.800 0.020 0.000 2.348 2 Q HA 0.635 4.986 4.340 0.018 0.000 0.265 2 Q C -1.038 174.974 176.000 0.020 0.000 0.998 2 Q CA -0.553 55.260 55.803 0.017 0.000 0.831 2 Q CB 0.872 29.622 28.738 0.020 0.000 1.251 2 Q HN 0.388 nan 8.270 nan 0.000 0.456 3 I N 4.060 124.636 120.570 0.011 0.000 2.339 3 I HA 0.283 4.464 4.170 0.018 0.000 0.290 3 I C 0.484 176.599 176.117 -0.002 0.000 0.994 3 I CA -0.685 60.623 61.300 0.013 0.000 1.191 3 I CB 1.709 39.712 38.000 0.005 0.000 1.343 3 I HN 0.672 nan 8.210 nan 0.000 0.458 4 T N 3.677 118.240 114.554 0.013 0.000 2.816 4 T HA 0.488 4.849 4.350 0.018 0.000 0.282 4 T C 0.410 175.069 174.700 -0.068 0.000 0.993 4 T CA -0.611 61.463 62.100 -0.043 0.000 0.994 4 T CB 1.390 70.270 68.868 0.020 0.000 1.025 4 T HN 0.483 nan 8.240 nan 0.000 0.529 5 L N -0.257 120.840 121.223 -0.210 0.000 3.066 5 L HA 0.325 4.676 4.340 0.018 0.000 0.265 5 L C 1.049 177.848 176.870 -0.118 0.000 1.232 5 L CA -0.567 54.184 54.840 -0.149 0.000 1.031 5 L CB -0.148 41.804 42.059 -0.179 0.000 1.379 5 L HN 0.780 nan 8.230 nan 0.000 0.563 6 W N 1.862 123.157 121.300 -0.008 0.000 2.392 6 W HA -0.129 4.542 4.660 0.018 0.000 0.279 6 W C 1.311 177.824 176.519 -0.009 0.000 1.225 6 W CA 0.495 57.835 57.345 -0.009 0.000 1.233 6 W CB 0.134 29.591 29.460 -0.006 0.000 1.122 6 W HN 0.148 nan 8.180 nan 0.000 0.561 7 K N -0.551 119.973 120.400 0.208 0.000 2.378 7 K HA 0.551 4.882 4.320 0.018 0.000 0.244 7 K C -0.334 176.303 176.600 0.061 0.000 1.039 7 K CA -1.088 55.269 56.287 0.115 0.000 0.863 7 K CB 0.899 33.459 32.500 0.098 0.000 1.326 7 K HN -0.298 nan 8.250 nan 0.000 0.460 8 R N 1.296 121.820 120.500 0.040 0.000 2.522 8 R HA 0.076 4.427 4.340 0.018 0.000 0.284 8 R C -1.961 174.349 176.300 0.018 0.000 1.032 8 R CA -1.232 54.879 56.100 0.019 0.000 1.049 8 R CB -0.027 30.280 30.300 0.012 0.000 0.956 8 R HN 0.475 nan 8.270 nan 0.000 0.422 9 P HA 0.091 nan 4.420 nan 0.000 0.260 9 P C -0.799 176.504 177.300 0.004 0.000 1.651 9 P CA 0.209 63.312 63.100 0.005 0.000 1.139 9 P CB 0.212 31.908 31.700 -0.006 0.000 1.756 10 L N 3.795 125.024 121.223 0.010 0.000 2.309 10 L HA 0.629 4.980 4.340 0.018 0.000 0.282 10 L C 0.756 177.632 176.870 0.010 0.000 1.036 10 L CA -1.005 53.840 54.840 0.008 0.000 0.806 10 L CB 1.895 43.959 42.059 0.009 0.000 1.220 10 L HN 0.139 nan 8.230 nan 0.000 0.429 11 V N -1.090 118.829 119.914 0.008 0.000 3.130 11 V HA 0.603 4.734 4.120 0.018 0.000 0.310 11 V C -0.176 175.925 176.094 0.012 0.000 1.158 11 V CA -0.646 61.662 62.300 0.013 0.000 1.029 11 V CB 1.892 33.724 31.823 0.015 0.000 1.057 11 V HN 0.653 nan 8.190 nan 0.000 0.436 12 T N 4.209 118.772 114.554 0.015 0.000 2.856 12 T HA 0.677 5.038 4.350 0.018 0.000 0.292 12 T C 0.016 174.725 174.700 0.015 0.000 0.980 12 T CA 0.157 62.264 62.100 0.012 0.000 1.091 12 T CB 0.523 69.398 68.868 0.012 0.000 0.936 12 T HN 0.977 nan 8.240 nan 0.000 0.503 13 I N -0.383 120.192 120.570 0.009 0.000 2.846 13 I HA 0.790 4.971 4.170 0.018 0.000 0.307 13 I C -0.725 175.393 176.117 0.003 0.000 1.053 13 I CA -1.309 59.997 61.300 0.009 0.000 1.050 13 I CB 2.266 40.269 38.000 0.005 0.000 1.239 13 I HN 0.355 nan 8.210 nan 0.000 0.439 14 K N 4.713 125.115 120.400 0.003 0.000 2.376 14 K HA 0.688 5.019 4.320 0.018 0.000 0.257 14 K C -1.796 174.799 176.600 -0.008 0.000 0.939 14 K CA -0.693 55.592 56.287 -0.004 0.000 0.809 14 K CB 2.124 34.623 32.500 -0.002 0.000 1.121 14 K HN 0.805 nan 8.250 nan 0.000 0.425 15 I N 2.710 123.269 120.570 -0.018 0.000 2.607 15 I HA 0.344 4.524 4.170 0.018 0.000 0.290 15 I C 0.287 176.380 176.117 -0.040 0.000 1.129 15 I CA -0.021 61.262 61.300 -0.029 0.000 1.042 15 I CB 1.731 39.710 38.000 -0.035 0.000 1.242 15 I HN 0.870 nan 8.210 nan 0.000 0.421 16 G N 4.791 113.565 108.800 -0.044 0.000 2.341 16 G HA2 -0.148 3.823 3.960 0.018 0.000 0.292 16 G HA3 -0.148 3.823 3.960 0.018 0.000 0.292 16 G C 1.039 175.918 174.900 -0.035 0.000 1.021 16 G CA 0.600 45.671 45.100 -0.049 0.000 0.905 16 G HN 2.088 nan 8.290 nan 0.000 0.508 17 G N -2.131 106.655 108.800 -0.024 0.000 2.184 17 G HA2 -0.261 3.710 3.960 0.018 0.000 0.264 17 G HA3 -0.261 3.710 3.960 0.018 0.000 0.264 17 G C 0.217 175.107 174.900 -0.018 0.000 0.975 17 G CA 1.060 46.149 45.100 -0.018 0.000 0.642 17 G HN 1.163 nan 8.290 nan 0.000 0.536 18 Q N -0.422 119.365 119.800 -0.022 0.000 2.312 18 Q HA 0.677 5.028 4.340 0.018 0.000 0.263 18 Q C 0.021 176.011 176.000 -0.016 0.000 0.995 18 Q CA -0.737 55.054 55.803 -0.021 0.000 0.853 18 Q CB 1.913 30.634 28.738 -0.028 0.000 1.300 18 Q HN 0.339 nan 8.270 nan 0.000 0.448 19 L N 2.729 123.944 121.223 -0.012 0.000 2.305 19 L HA 0.444 4.795 4.340 0.018 0.000 0.281 19 L C -0.087 176.777 176.870 -0.010 0.000 1.085 19 L CA -0.056 54.779 54.840 -0.009 0.000 0.813 19 L CB 0.549 42.604 42.059 -0.005 0.000 1.157 19 L HN 0.414 nan 8.230 nan 0.000 0.436 20 K N 2.242 122.637 120.400 -0.009 0.000 2.482 20 K HA 0.415 4.746 4.320 0.018 0.000 0.257 20 K C -1.150 175.447 176.600 -0.005 0.000 0.969 20 K CA -0.896 55.386 56.287 -0.009 0.000 0.842 20 K CB 2.767 35.259 32.500 -0.014 0.000 1.359 20 K HN 0.454 nan 8.250 nan 0.000 0.441 21 E N 0.917 121.114 120.200 -0.005 0.000 2.216 21 E HA 0.561 4.922 4.350 0.018 0.000 0.279 21 E C -1.537 175.061 176.600 -0.004 0.000 0.997 21 E CA -0.592 55.806 56.400 -0.002 0.000 0.817 21 E CB 1.374 31.074 29.700 -0.001 0.000 1.096 21 E HN 0.622 nan 8.360 nan 0.000 0.393 22 A N 3.827 126.646 122.820 -0.002 0.000 2.539 22 A HA 0.486 4.817 4.320 0.018 0.000 0.296 22 A C -1.710 175.872 177.584 -0.004 0.000 1.073 22 A CA -0.785 51.249 52.037 -0.004 0.000 0.700 22 A CB 1.337 20.334 19.000 -0.005 0.000 1.296 22 A HN 0.572 nan 8.150 nan 0.000 0.405 23 L N 1.672 122.891 121.223 -0.007 0.000 2.276 23 L HA 0.528 4.879 4.340 0.018 0.000 0.286 23 L C -0.663 176.201 176.870 -0.011 0.000 1.061 23 L CA -0.189 54.646 54.840 -0.008 0.000 0.807 23 L CB 0.588 42.641 42.059 -0.010 0.000 1.177 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.151 126.367 121.223 -0.012 0.000 2.385 24 L HA 0.267 4.617 4.340 0.018 0.000 0.281 24 L C -0.413 176.446 176.870 -0.019 0.000 1.106 24 L CA -0.000 54.830 54.840 -0.016 0.000 0.856 24 L CB 0.176 42.224 42.059 -0.019 0.000 1.186 24 L HN 0.583 nan 8.230 nan 0.000 0.453 25 D N 1.917 122.305 120.400 -0.019 0.000 2.454 25 D HA 0.108 4.759 4.640 0.018 0.000 0.247 25 D C 1.191 177.478 176.300 -0.022 0.000 1.129 25 D CA -0.384 53.603 54.000 -0.022 0.000 0.877 25 D CB 1.488 42.275 40.800 -0.022 0.000 1.082 25 D HN 0.569 nan 8.370 nan 0.000 0.537 26 T N -0.240 114.299 114.554 -0.024 0.000 3.007 26 T HA 0.014 4.375 4.350 0.018 0.000 0.270 26 T C 1.632 176.320 174.700 -0.021 0.000 1.107 26 T CA 0.685 62.773 62.100 -0.020 0.000 1.118 26 T CB 0.086 68.942 68.868 -0.020 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.524 109.308 108.800 -0.026 0.000 3.042 27 G HA2 0.515 4.486 3.960 0.018 0.000 0.212 27 G HA3 0.515 4.486 3.960 0.018 0.000 0.212 27 G C 0.422 175.306 174.900 -0.027 0.000 1.166 27 G CA -0.012 45.072 45.100 -0.028 0.000 0.767 27 G HN 0.795 nan 8.290 nan 0.000 0.546 28 A N 0.523 123.329 122.820 -0.023 0.000 2.260 28 A HA 0.509 4.840 4.320 0.018 0.000 0.308 28 A C 0.774 178.351 177.584 -0.012 0.000 1.254 28 A CA -0.480 51.545 52.037 -0.021 0.000 0.874 28 A CB 0.745 19.733 19.000 -0.020 0.000 1.153 28 A HN 0.077 nan 8.150 nan 0.000 0.527 29 D N 1.030 121.426 120.400 -0.008 0.000 2.144 29 D HA -0.043 4.607 4.640 0.018 0.000 0.200 29 D C -0.037 176.266 176.300 0.006 0.000 0.978 29 D CA 1.525 55.526 54.000 0.001 0.000 0.833 29 D CB 0.298 41.102 40.800 0.006 0.000 0.961 29 D HN 0.611 nan 8.370 nan 0.000 0.470 30 D N -0.556 119.848 120.400 0.007 0.000 2.547 30 D HA 0.203 4.854 4.640 0.018 0.000 0.231 30 D C -0.472 175.834 176.300 0.010 0.000 1.099 30 D CA -0.352 53.657 54.000 0.014 0.000 0.901 30 D CB 2.035 42.850 40.800 0.025 0.000 1.478 30 D HN -0.255 nan 8.370 nan 0.000 0.471 31 T N 0.687 115.250 114.554 0.015 0.000 2.851 31 T HA 0.341 4.702 4.350 0.018 0.000 0.298 31 T C 0.061 174.770 174.700 0.015 0.000 0.977 31 T CA -0.247 61.859 62.100 0.011 0.000 1.126 31 T CB 0.597 69.473 68.868 0.014 0.000 0.916 31 T HN 0.034 nan 8.240 nan 0.000 0.529 32 V N 5.386 125.303 119.914 0.006 0.000 2.531 32 V HA 0.510 4.641 4.120 0.018 0.000 0.301 32 V C -0.510 175.581 176.094 -0.004 0.000 1.034 32 V CA -0.956 61.347 62.300 0.004 0.000 0.865 32 V CB 1.646 33.468 31.823 -0.002 0.000 0.995 32 V HN 0.690 nan 8.190 nan 0.000 0.424 33 I N 3.196 123.762 120.570 -0.007 0.000 2.646 33 I HA 0.438 4.619 4.170 0.018 0.000 0.299 33 I C 0.569 176.672 176.117 -0.024 0.000 1.036 33 I CA -0.767 60.522 61.300 -0.019 0.000 1.074 33 I CB 2.148 40.131 38.000 -0.028 0.000 1.258 33 I HN 0.889 nan 8.210 nan 0.000 0.430 34 E N 4.194 124.378 120.200 -0.026 0.000 2.442 34 E HA 0.033 4.394 4.350 0.018 0.000 0.260 34 E C -0.544 176.033 176.600 -0.039 0.000 1.148 34 E CA -0.501 55.882 56.400 -0.028 0.000 0.976 34 E CB 0.618 30.303 29.700 -0.025 0.000 0.967 34 E HN 0.323 nan 8.360 nan 0.000 0.454 35 E N 1.498 121.674 120.200 -0.040 0.000 2.529 35 E HA -0.007 4.354 4.350 0.018 0.000 0.259 35 E C 0.151 176.717 176.600 -0.057 0.000 0.966 35 E CA 0.839 57.209 56.400 -0.051 0.000 0.937 35 E CB 0.201 29.874 29.700 -0.045 0.000 0.923 35 E HN 0.514 nan 8.360 nan 0.000 0.468 36 M N -0.675 118.879 119.600 -0.077 0.000 2.833 36 M HA 0.333 4.823 4.480 0.018 0.000 0.270 36 M C -0.772 175.456 176.300 -0.120 0.000 1.209 36 M CA -0.910 54.338 55.300 -0.087 0.000 0.826 36 M CB 1.864 34.409 32.600 -0.092 0.000 1.657 36 M HN 0.118 nan 8.290 nan 0.000 0.492 37 S N 1.052 116.685 115.700 -0.111 0.000 2.525 37 S HA 0.822 5.303 4.470 0.018 0.000 0.278 37 S C -1.004 173.466 174.600 -0.217 0.000 1.234 37 S CA -0.593 57.532 58.200 -0.125 0.000 1.058 37 S CB 0.403 63.570 63.200 -0.055 0.000 0.983 37 S HN 0.599 nan 8.310 nan 0.000 0.495 38 L N 4.967 125.967 121.223 -0.372 0.000 2.371 38 L HA 0.604 4.955 4.340 0.018 0.000 0.262 38 L C -2.121 174.621 176.870 -0.213 0.000 1.006 38 L CA -2.296 52.270 54.840 -0.458 0.000 0.818 38 L CB 2.330 43.823 42.059 -0.943 0.000 1.354 38 L HN 0.533 nan 8.230 nan 0.000 0.415 39 P HA 0.386 nan 4.420 nan 0.000 0.275 39 P C -0.012 177.419 177.300 0.218 0.000 1.228 39 P CA 0.287 63.431 63.100 0.074 0.000 0.786 39 P CB 1.276 33.000 31.700 0.040 0.000 0.927 40 G N 1.558 110.501 108.800 0.238 0.000 2.610 40 G HA2 -0.134 3.837 3.960 0.018 0.000 0.304 40 G HA3 -0.134 3.837 3.960 0.018 0.000 0.304 40 G C -0.810 174.261 174.900 0.285 0.000 1.309 40 G CA -0.913 44.324 45.100 0.229 0.000 0.906 40 G HN 0.676 nan 8.290 nan 0.000 0.521 41 R N -0.091 120.497 120.500 0.147 0.000 2.582 41 R HA 0.556 4.907 4.340 0.018 0.000 0.271 41 R C 0.434 176.724 176.300 -0.017 0.000 1.078 41 R CA 0.491 56.596 56.100 0.008 0.000 1.127 41 R CB 0.630 30.898 30.300 -0.054 0.000 1.038 41 R HN 0.732 nan 8.270 nan 0.000 0.500 42 W N 0.733 121.868 121.300 -0.274 0.000 3.062 42 W HA 0.538 5.207 4.660 0.016 0.000 0.336 42 W C -1.504 174.862 176.519 -0.256 0.000 1.224 42 W CA -1.147 55.909 57.345 -0.481 0.000 1.159 42 W CB 0.893 29.744 29.460 -1.015 0.000 1.454 42 W HN 0.539 nan 8.180 nan 0.000 0.569 43 K N 1.004 121.485 120.400 0.136 0.000 2.508 43 K HA 0.612 4.943 4.320 0.018 0.000 0.260 43 K C -2.969 173.817 176.600 0.311 0.000 0.949 43 K CA -1.813 54.520 56.287 0.077 0.000 0.834 43 K CB 2.634 35.118 32.500 -0.028 0.000 1.365 43 K HN 0.007 nan 8.250 nan 0.000 0.437 44 P HA 0.158 nan 4.420 nan 0.000 0.274 44 P C -1.342 176.034 177.300 0.127 0.000 1.231 44 P CA -0.283 62.965 63.100 0.248 0.000 0.790 44 P CB 0.996 32.832 31.700 0.227 0.000 0.951 45 K N 1.507 121.970 120.400 0.105 0.000 2.532 45 K HA 0.528 4.859 4.320 0.018 0.000 0.265 45 K C -1.041 175.614 176.600 0.092 0.000 0.948 45 K CA -0.744 55.594 56.287 0.085 0.000 0.842 45 K CB 1.590 34.138 32.500 0.080 0.000 1.392 45 K HN 0.332 nan 8.250 nan 0.000 0.436 46 M N 5.014 124.680 119.600 0.111 0.000 2.294 46 M HA 0.441 4.932 4.480 0.018 0.000 0.335 46 M C -0.332 176.129 176.300 0.269 0.000 1.079 46 M CA -0.750 54.660 55.300 0.183 0.000 0.982 46 M CB 1.010 33.698 32.600 0.146 0.000 1.651 46 M HN 0.587 nan 8.290 nan 0.000 0.437 47 I N -0.441 120.276 120.570 0.245 0.000 2.689 47 I HA 1.026 5.207 4.170 0.018 0.000 0.299 47 I C -0.190 175.839 176.117 -0.146 0.000 1.059 47 I CA -0.802 60.564 61.300 0.110 0.000 1.055 47 I CB 2.389 40.404 38.000 0.025 0.000 1.243 47 I HN 0.645 nan 8.210 nan 0.000 0.425 48 G N 1.983 110.445 108.800 -0.563 0.000 2.571 48 G HA2 0.811 4.782 3.960 0.018 0.000 0.304 48 G HA3 0.811 4.782 3.960 0.018 0.000 0.304 48 G C -0.853 173.672 174.900 -0.626 0.000 1.314 48 G CA -0.526 43.780 45.100 -1.324 0.000 0.975 48 G HN 1.146 nan 8.290 nan 0.000 0.485 49 G N -0.238 108.270 108.800 -0.486 0.000 2.664 49 G HA2 0.441 4.412 3.960 0.018 0.000 0.303 49 G HA3 0.441 4.412 3.960 0.018 0.000 0.303 49 G C -0.904 173.887 174.900 -0.181 0.000 1.243 49 G CA -0.836 44.113 45.100 -0.251 0.000 0.826 49 G HN 0.590 nan 8.290 nan 0.000 0.498 50 I N 1.931 122.434 120.570 -0.113 0.000 2.741 50 I HA 0.291 4.471 4.170 0.018 0.000 0.288 50 I C 1.703 177.780 176.117 -0.066 0.000 1.192 50 I CA 2.149 63.406 61.300 -0.073 0.000 1.426 50 I CB -0.045 37.924 38.000 -0.052 0.000 1.367 50 I HN 1.601 nan 8.210 nan 0.000 0.563 51 G N 4.014 112.788 108.800 -0.043 0.000 2.175 51 G HA2 -0.011 3.960 3.960 0.018 0.000 0.244 51 G HA3 -0.011 3.960 3.960 0.018 0.000 0.244 51 G C 0.637 175.531 174.900 -0.010 0.000 0.982 51 G CA 0.132 45.220 45.100 -0.021 0.000 0.641 51 G HN 1.648 nan 8.290 nan 0.000 0.527 52 G N -1.356 107.416 108.800 -0.046 0.000 2.416 52 G HA2 0.290 4.260 3.960 0.018 0.000 0.203 52 G HA3 0.290 4.260 3.960 0.018 0.000 0.203 52 G C -0.344 174.492 174.900 -0.107 0.000 1.227 52 G CA -0.187 44.922 45.100 0.016 0.000 1.041 52 G HN 1.129 nan 8.290 nan 0.000 0.546 53 F N 0.227 120.179 119.950 0.002 0.000 2.507 53 F HA 0.704 5.241 4.527 0.016 0.000 0.327 53 F C 0.856 176.658 175.800 0.002 0.000 1.068 53 F CA -0.095 57.907 58.000 0.003 0.000 0.965 53 F CB 2.313 41.316 39.000 0.005 0.000 1.192 53 F HN 0.693 nan 8.300 nan 0.000 0.476 54 V N -0.169 119.850 119.914 0.174 0.000 2.876 54 V HA 0.573 4.704 4.120 0.018 0.000 0.312 54 V C -1.020 175.139 176.094 0.109 0.000 1.085 54 V CA -1.252 61.110 62.300 0.104 0.000 0.945 54 V CB 1.713 33.561 31.823 0.042 0.000 1.017 54 V HN 0.750 nan 8.190 nan 0.000 0.428 55 K N 2.535 122.980 120.400 0.075 0.000 2.234 55 K HA 0.732 5.063 4.320 0.018 0.000 0.282 55 K C -0.505 176.112 176.600 0.029 0.000 1.039 55 K CA -0.350 55.973 56.287 0.060 0.000 0.928 55 K CB 1.482 34.011 32.500 0.049 0.000 1.039 55 K HN 1.152 nan 8.250 nan 0.000 0.470 56 V N 0.797 120.727 119.914 0.028 0.000 3.141 56 V HA 0.626 4.757 4.120 0.018 0.000 0.312 56 V C -0.997 175.080 176.094 -0.029 0.000 1.157 56 V CA -1.250 61.046 62.300 -0.006 0.000 1.041 56 V CB 1.833 33.667 31.823 0.019 0.000 1.071 56 V HN 0.762 nan 8.190 nan 0.000 0.441 57 R N 1.626 122.063 120.500 -0.105 0.000 2.294 57 R HA 0.478 4.829 4.340 0.018 0.000 0.319 57 R C -0.661 175.620 176.300 -0.031 0.000 0.984 57 R CA -0.438 55.546 56.100 -0.194 0.000 0.861 57 R CB 1.746 31.632 30.300 -0.691 0.000 1.104 57 R HN 0.892 nan 8.270 nan 0.000 0.451 58 Q N 3.552 123.365 119.800 0.021 0.000 2.331 58 Q HA 0.206 4.557 4.340 0.018 0.000 0.257 58 Q C -1.441 174.546 176.000 -0.022 0.000 0.957 58 Q CA -0.419 55.418 55.803 0.056 0.000 0.923 58 Q CB 0.728 29.509 28.738 0.072 0.000 1.212 58 Q HN 0.529 nan 8.270 nan 0.000 0.443 59 Y N 2.384 122.752 120.300 0.112 0.000 2.352 59 Y HA 0.328 4.881 4.550 0.006 0.000 0.339 59 Y C -0.108 175.837 175.900 0.075 0.000 0.992 59 Y CA -0.787 57.380 58.100 0.113 0.000 1.100 59 Y CB 1.543 40.053 38.460 0.083 0.000 1.192 59 Y HN 0.605 nan 8.280 nan 0.000 0.458 60 D N 1.351 121.873 120.400 0.204 0.000 2.385 60 D HA 0.209 4.860 4.640 0.018 0.000 0.254 60 D C -0.431 175.941 176.300 0.120 0.000 1.053 60 D CA -0.419 53.658 54.000 0.129 0.000 0.992 60 D CB 1.143 41.994 40.800 0.084 0.000 1.145 60 D HN 0.579 nan 8.370 nan 0.000 0.523 61 Q N -0.418 119.431 119.800 0.082 0.000 2.453 61 Q HA -0.166 4.185 4.340 0.018 0.000 0.294 61 Q C -0.513 175.524 176.000 0.061 0.000 1.295 61 Q CA 0.375 56.216 55.803 0.063 0.000 0.853 61 Q CB -1.010 27.763 28.738 0.057 0.000 1.193 61 Q HN 0.323 nan 8.270 nan 0.000 0.461 62 I N 1.107 121.713 120.570 0.060 0.000 2.353 62 I HA 0.363 4.544 4.170 0.018 0.000 0.293 62 I C 0.788 176.919 176.117 0.024 0.000 0.992 62 I CA -0.668 60.654 61.300 0.037 0.000 1.268 62 I CB 1.140 39.158 38.000 0.030 0.000 1.387 62 I HN 0.150 nan 8.210 nan 0.000 0.478 63 I N 6.795 127.374 120.570 0.013 0.000 2.353 63 I HA 0.404 4.585 4.170 0.018 0.000 0.293 63 I C -0.012 176.109 176.117 0.006 0.000 0.992 63 I CA -0.282 61.025 61.300 0.013 0.000 1.268 63 I CB 1.103 39.110 38.000 0.012 0.000 1.387 63 I HN 0.306 nan 8.210 nan 0.000 0.478 64 I N 5.515 126.092 120.570 0.012 0.000 2.608 64 I HA 0.327 4.508 4.170 0.018 0.000 0.295 64 I C -0.487 175.643 176.117 0.021 0.000 1.049 64 I CA -0.728 60.578 61.300 0.010 0.000 1.063 64 I CB 2.129 40.133 38.000 0.008 0.000 1.248 64 I HN 0.543 nan 8.210 nan 0.000 0.424 65 E N 6.367 126.579 120.200 0.020 0.000 2.109 65 E HA 0.518 4.879 4.350 0.018 0.000 0.278 65 E C -1.028 175.598 176.600 0.042 0.000 0.954 65 E CA -0.375 56.044 56.400 0.033 0.000 0.779 65 E CB 1.897 31.609 29.700 0.020 0.000 1.093 65 E HN 0.390 nan 8.360 nan 0.000 0.401 66 I N 2.341 122.954 120.570 0.070 0.000 2.382 66 I HA 0.280 4.461 4.170 0.018 0.000 0.285 66 I C 0.389 176.580 176.117 0.124 0.000 1.007 66 I CA -0.507 60.832 61.300 0.065 0.000 1.142 66 I CB 1.568 39.589 38.000 0.035 0.000 1.289 66 I HN 0.698 nan 8.210 nan 0.000 0.453 67 A N 4.839 127.715 122.820 0.094 0.000 2.704 67 A HA -0.115 4.216 4.320 0.018 0.000 0.299 67 A C 1.512 179.204 177.584 0.180 0.000 1.507 67 A CA 1.026 53.134 52.037 0.118 0.000 0.776 67 A CB -1.835 17.230 19.000 0.110 0.000 1.027 67 A HN 1.823 nan 8.150 nan 0.000 0.475 68 G N -2.577 106.284 108.800 0.101 0.000 2.179 68 G HA2 -0.227 3.744 3.960 0.018 0.000 0.260 68 G HA3 -0.227 3.744 3.960 0.018 0.000 0.260 68 G C -0.121 174.739 174.900 -0.067 0.000 0.977 68 G CA 1.007 46.108 45.100 0.001 0.000 0.641 68 G HN 1.771 nan 8.290 nan 0.000 0.533 69 H N 0.531 119.602 119.070 0.002 0.000 2.459 69 H HA 0.596 5.162 4.556 0.017 0.000 0.332 69 H C 0.412 175.741 175.328 0.002 0.000 1.094 69 H CA -0.484 55.565 56.048 0.002 0.000 1.224 69 H CB 1.069 30.833 29.762 0.003 0.000 1.449 69 H HN 0.162 nan 8.280 nan 0.000 0.484 70 K N 1.772 122.229 120.400 0.095 0.000 2.270 70 K HA 0.668 4.999 4.320 0.018 0.000 0.276 70 K C -0.457 176.181 176.600 0.064 0.000 1.023 70 K CA -0.449 55.874 56.287 0.061 0.000 0.955 70 K CB 1.100 33.619 32.500 0.032 0.000 0.975 70 K HN 0.704 nan 8.250 nan 0.000 0.471 71 A N 3.102 125.949 122.820 0.045 0.000 2.556 71 A HA 0.681 5.012 4.320 0.018 0.000 0.294 71 A C -1.495 176.106 177.584 0.028 0.000 1.091 71 A CA -0.776 51.283 52.037 0.036 0.000 0.704 71 A CB 1.262 20.281 19.000 0.030 0.000 1.300 71 A HN 0.758 nan 8.150 nan 0.000 0.406 72 I N 0.457 121.042 120.570 0.026 0.000 2.608 72 I HA 0.788 4.969 4.170 0.018 0.000 0.295 72 I C 0.158 176.292 176.117 0.029 0.000 1.049 72 I CA 0.239 61.555 61.300 0.027 0.000 1.063 72 I CB 2.175 40.191 38.000 0.026 0.000 1.248 72 I HN 1.241 nan 8.210 nan 0.000 0.424 73 G N 3.504 112.325 108.800 0.034 0.000 2.335 73 G HA2 0.188 4.159 3.960 0.018 0.000 0.291 73 G HA3 0.188 4.159 3.960 0.018 0.000 0.291 73 G C -1.313 173.619 174.900 0.053 0.000 1.261 73 G CA -0.594 44.529 45.100 0.039 0.000 0.871 73 G HN 0.467 nan 8.290 nan 0.000 0.491 74 T N 0.287 114.874 114.554 0.056 0.000 2.884 74 T HA 0.513 4.874 4.350 0.018 0.000 0.298 74 T C -0.155 174.589 174.700 0.074 0.000 0.998 74 T CA 0.094 62.239 62.100 0.076 0.000 1.124 74 T CB 1.214 70.122 68.868 0.066 0.000 0.931 74 T HN 0.644 nan 8.240 nan 0.000 0.531 75 V N 5.027 125.004 119.914 0.106 0.000 2.531 75 V HA 0.431 4.562 4.120 0.018 0.000 0.301 75 V C -0.223 175.957 176.094 0.143 0.000 1.034 75 V CA -0.905 61.450 62.300 0.091 0.000 0.865 75 V CB 1.693 33.548 31.823 0.053 0.000 0.995 75 V HN 0.707 nan 8.190 nan 0.000 0.424 76 L N 4.868 126.148 121.223 0.096 0.000 2.307 76 L HA 0.694 5.045 4.340 0.018 0.000 0.282 76 L C -0.622 176.290 176.870 0.071 0.000 1.051 76 L CA -0.746 54.152 54.840 0.096 0.000 0.804 76 L CB 1.743 43.836 42.059 0.058 0.000 1.197 76 L HN 0.339 nan 8.230 nan 0.000 0.431 77 V N 1.964 121.924 119.914 0.078 0.000 2.487 77 V HA 0.931 5.062 4.120 0.018 0.000 0.298 77 V C 0.322 176.404 176.094 -0.019 0.000 1.028 77 V CA -0.235 62.078 62.300 0.022 0.000 0.860 77 V CB 1.356 33.197 31.823 0.029 0.000 0.991 77 V HN 1.014 nan 8.190 nan 0.000 0.427 78 G N 4.975 113.759 108.800 -0.026 0.000 2.427 78 G HA2 0.469 4.440 3.960 0.018 0.000 0.306 78 G HA3 0.469 4.440 3.960 0.018 0.000 0.306 78 G C -3.168 171.718 174.900 -0.025 0.000 1.280 78 G CA -0.521 44.559 45.100 -0.033 0.000 0.837 78 G HN 0.390 nan 8.290 nan 0.000 0.482 79 P HA 0.204 nan 4.420 nan 0.000 0.220 79 P C 0.120 177.413 177.300 -0.012 0.000 1.806 79 P CA 0.236 63.327 63.100 -0.015 0.000 0.976 79 P CB 0.026 31.720 31.700 -0.010 0.000 1.952 80 T N 2.091 116.636 114.554 -0.015 0.000 2.897 80 T HA 0.275 4.636 4.350 0.018 0.000 0.294 80 T C -1.321 173.370 174.700 -0.015 0.000 1.004 80 T CA -1.955 60.136 62.100 -0.015 0.000 1.106 80 T CB 0.700 69.558 68.868 -0.016 0.000 0.949 80 T HN 0.038 nan 8.240 nan 0.000 0.520 81 P HA 0.143 nan 4.420 nan 0.000 0.229 81 P C -0.203 177.089 177.300 -0.013 0.000 1.160 81 P CA 0.329 63.421 63.100 -0.013 0.000 0.777 81 P CB 0.262 31.954 31.700 -0.013 0.000 0.814 82 V N 0.461 120.366 119.914 -0.015 0.000 2.888 82 V HA 0.237 4.368 4.120 0.018 0.000 0.309 82 V C -0.378 175.708 176.094 -0.014 0.000 1.114 82 V CA -1.008 61.284 62.300 -0.013 0.000 0.940 82 V CB 2.225 34.041 31.823 -0.013 0.000 1.021 82 V HN -0.115 nan 8.190 nan 0.000 0.426 83 N N 3.878 122.571 118.700 -0.013 0.000 2.497 83 N HA 0.440 5.191 4.740 0.018 0.000 0.268 83 N C -0.785 174.718 175.510 -0.012 0.000 1.171 83 N CA 0.224 53.267 53.050 -0.013 0.000 0.948 83 N CB 1.212 39.691 38.487 -0.013 0.000 1.069 83 N HN 0.517 nan 8.380 nan 0.000 0.460 84 I N 3.176 123.739 120.570 -0.011 0.000 2.447 84 I HA 0.267 4.448 4.170 0.018 0.000 0.287 84 I C -0.312 175.800 176.117 -0.008 0.000 1.023 84 I CA -0.741 60.552 61.300 -0.011 0.000 1.083 84 I CB 1.727 39.718 38.000 -0.015 0.000 1.245 84 I HN 0.162 nan 8.210 nan 0.000 0.434 85 I N 5.618 126.183 120.570 -0.009 0.000 2.301 85 I HA 0.344 4.525 4.170 0.018 0.000 0.292 85 I C 0.901 177.013 176.117 -0.009 0.000 1.046 85 I CA 0.112 61.408 61.300 -0.007 0.000 1.282 85 I CB 0.424 38.419 38.000 -0.008 0.000 1.409 85 I HN 0.611 nan 8.210 nan 0.000 0.484 86 G N 5.827 114.624 108.800 -0.005 0.000 2.557 86 G HA2 0.388 4.359 3.960 0.018 0.000 0.302 86 G HA3 0.388 4.359 3.960 0.018 0.000 0.302 86 G C 0.905 175.802 174.900 -0.005 0.000 1.311 86 G CA -0.546 44.550 45.100 -0.006 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.124 120.622 120.500 -0.004 0.000 2.127 87 R HA -0.143 4.208 4.340 0.018 0.000 0.238 87 R C 2.363 178.663 176.300 0.001 0.000 1.134 87 R CA 1.516 57.614 56.100 -0.003 0.000 0.975 87 R CB -0.196 30.103 30.300 -0.002 0.000 0.865 87 R HN 0.708 nan 8.270 nan 0.000 0.447 88 N N 1.188 119.891 118.700 0.006 0.000 2.289 88 N HA -0.183 4.568 4.740 0.018 0.000 0.184 88 N C 1.475 176.991 175.510 0.009 0.000 1.016 88 N CA 1.396 54.452 53.050 0.010 0.000 0.872 88 N CB -0.149 38.348 38.487 0.017 0.000 0.973 88 N HN 0.311 nan 8.380 nan 0.000 0.433 89 L N -0.336 120.890 121.223 0.005 0.000 2.537 89 L HA 0.233 4.584 4.340 0.018 0.000 0.224 89 L C 2.345 179.210 176.870 -0.008 0.000 1.065 89 L CA -0.034 54.808 54.840 0.003 0.000 0.860 89 L CB -0.089 41.974 42.059 0.006 0.000 1.086 89 L HN -0.032 nan 8.230 nan 0.000 0.482 90 L N 0.284 121.499 121.223 -0.013 0.000 2.079 90 L HA -0.196 4.155 4.340 0.018 0.000 0.210 90 L C 2.815 179.669 176.870 -0.027 0.000 1.081 90 L CA 1.989 56.813 54.840 -0.026 0.000 0.752 90 L CB -0.998 41.046 42.059 -0.024 0.000 0.896 90 L HN 0.444 nan 8.230 nan 0.000 0.433 91 T N -3.653 110.893 114.554 -0.014 0.000 2.788 91 T HA -0.211 4.150 4.350 0.018 0.000 0.268 91 T C 1.814 176.507 174.700 -0.011 0.000 1.044 91 T CA 0.861 62.955 62.100 -0.011 0.000 1.139 91 T CB -0.223 68.644 68.868 -0.002 0.000 0.867 91 T HN 0.252 nan 8.240 nan 0.000 0.454 92 Q N 1.193 120.989 119.800 -0.007 0.000 2.297 92 Q HA 0.169 4.520 4.340 0.018 0.000 0.204 92 Q C 2.348 178.346 176.000 -0.002 0.000 0.962 92 Q CA 0.902 56.706 55.803 0.002 0.000 0.879 92 Q CB -0.350 28.394 28.738 0.011 0.000 0.947 92 Q HN 0.910 nan 8.270 nan 0.000 0.462 93 I N -4.363 116.187 120.570 -0.035 0.000 3.883 93 I HA 0.385 4.566 4.170 0.018 0.000 0.326 93 I C 0.801 176.850 176.117 -0.112 0.000 1.283 93 I CA 0.521 61.766 61.300 -0.092 0.000 1.161 93 I CB 0.047 37.933 38.000 -0.191 0.000 1.012 93 I HN 0.092 nan 8.210 nan 0.000 0.421 94 G N 1.821 110.587 108.800 -0.057 0.000 2.160 94 G HA2 -0.194 3.777 3.960 0.018 0.000 0.244 94 G HA3 -0.194 3.777 3.960 0.018 0.000 0.244 94 G C 0.297 175.166 174.900 -0.053 0.000 1.022 94 G CA 0.024 45.098 45.100 -0.043 0.000 0.741 94 G HN 0.935 nan 8.290 nan 0.000 0.508 95 A N 0.131 122.916 122.820 -0.059 0.000 2.363 95 A HA 0.866 5.197 4.320 0.018 0.000 0.270 95 A C 0.736 178.304 177.584 -0.026 0.000 1.121 95 A CA 0.972 52.978 52.037 -0.051 0.000 0.800 95 A CB 0.653 19.620 19.000 -0.055 0.000 1.052 95 A HN 1.910 nan 8.150 nan 0.000 0.493 96 T N -0.065 114.479 114.554 -0.017 0.000 2.903 96 T HA 0.575 4.936 4.350 0.018 0.000 0.299 96 T C -0.834 173.873 174.700 0.012 0.000 1.093 96 T CA -0.697 61.402 62.100 -0.002 0.000 1.002 96 T CB 1.074 69.940 68.868 -0.004 0.000 1.127 96 T HN 0.640 nan 8.240 nan 0.000 0.488 97 L N 2.483 123.729 121.223 0.037 0.000 2.289 97 L HA 0.573 4.924 4.340 0.018 0.000 0.285 97 L C -0.580 176.362 176.870 0.120 0.000 1.049 97 L CA -0.281 54.605 54.840 0.077 0.000 0.804 97 L CB 0.689 42.802 42.059 0.091 0.000 1.195 97 L HN 0.747 nan 8.230 nan 0.000 0.428 98 N N 5.793 124.576 118.700 0.137 0.000 2.296 98 N HA 0.618 5.369 4.740 0.018 0.000 0.294 98 N C -1.307 174.341 175.510 0.230 0.000 1.033 98 N CA -0.194 52.914 53.050 0.097 0.000 0.839 98 N CB 2.141 40.641 38.487 0.022 0.000 1.395 98 N HN 0.534 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574