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 1fqx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 1.130 120.947 119.800 0.028 0.000 2.340 2 Q HA 0.577 4.919 4.340 0.002 0.000 0.259 2 Q C -0.801 175.223 176.000 0.039 0.000 0.964 2 Q CA -0.576 55.247 55.803 0.033 0.000 0.900 2 Q CB 0.667 29.428 28.738 0.039 0.000 1.228 2 Q HN 0.361 nan 8.270 nan 0.000 0.449 3 I N 3.982 124.573 120.570 0.035 0.000 2.339 3 I HA 0.257 4.429 4.170 0.002 0.000 0.290 3 I C 0.702 176.852 176.117 0.056 0.000 0.994 3 I CA -0.696 60.629 61.300 0.042 0.000 1.191 3 I CB 1.550 39.563 38.000 0.023 0.000 1.343 3 I HN 0.638 nan 8.210 nan 0.000 0.458 4 T N 3.740 118.352 114.554 0.096 0.000 2.824 4 T HA 0.493 4.845 4.350 0.002 0.000 0.277 4 T C 0.334 175.074 174.700 0.066 0.000 0.975 4 T CA -0.649 61.527 62.100 0.126 0.000 0.966 4 T CB 1.250 70.307 68.868 0.316 0.000 1.054 4 T HN 0.486 nan 8.240 nan 0.000 0.533 5 L N 0.130 121.314 121.223 -0.065 0.000 3.062 5 L HA 0.348 4.690 4.340 0.002 0.000 0.255 5 L C 0.535 177.278 176.870 -0.212 0.000 1.274 5 L CA -0.575 54.183 54.840 -0.138 0.000 1.047 5 L CB -0.287 41.658 42.059 -0.190 0.000 1.402 5 L HN 0.749 nan 8.230 nan 0.000 0.550 6 W N -0.318 120.980 121.300 -0.003 0.000 2.658 6 W HA 0.090 4.751 4.660 0.003 0.000 0.263 6 W C 1.164 177.680 176.519 -0.005 0.000 1.274 6 W CA 0.105 57.449 57.345 -0.003 0.000 1.343 6 W CB 0.360 29.819 29.460 -0.001 0.000 1.106 6 W HN 0.126 nan 8.180 nan 0.000 0.615 7 Q N 0.329 120.237 119.800 0.181 0.000 2.377 7 Q HA 0.328 4.669 4.340 0.002 0.000 0.271 7 Q C -0.159 175.871 176.000 0.050 0.000 1.077 7 Q CA -1.018 54.847 55.803 0.103 0.000 0.820 7 Q CB 1.817 30.613 28.738 0.096 0.000 1.347 7 Q HN -0.008 nan 8.270 nan 0.000 0.444 8 R N 2.441 122.958 120.500 0.028 0.000 2.504 8 R HA 0.022 4.364 4.340 0.002 0.000 0.291 8 R C -1.797 174.509 176.300 0.011 0.000 0.974 8 R CA -0.734 55.370 56.100 0.008 0.000 1.077 8 R CB -0.186 30.116 30.300 0.004 0.000 0.926 8 R HN 0.232 nan 8.270 nan 0.000 0.407 9 P HA -0.003 nan 4.420 nan 0.000 0.241 9 P C -0.576 176.724 177.300 -0.001 0.000 1.760 9 P CA 0.315 63.416 63.100 0.003 0.000 1.081 9 P CB 0.081 31.777 31.700 -0.007 0.000 1.975 10 L N 2.209 123.435 121.223 0.004 0.000 2.349 10 L HA 0.423 4.765 4.340 0.002 0.000 0.275 10 L C 0.639 177.509 176.870 0.001 0.000 1.115 10 L CA -0.469 54.371 54.840 0.001 0.000 0.820 10 L CB 1.468 43.529 42.059 0.003 0.000 1.135 10 L HN 0.056 nan 8.230 nan 0.000 0.445 11 V N 2.155 122.066 119.914 -0.004 0.000 2.841 11 V HA 0.382 4.503 4.120 0.002 0.000 0.310 11 V C -0.177 175.915 176.094 -0.003 0.000 1.090 11 V CA -0.355 61.943 62.300 -0.003 0.000 0.930 11 V CB 2.751 34.567 31.823 -0.011 0.000 1.014 11 V HN 0.795 nan 8.190 nan 0.000 0.425 12 T N 7.414 121.970 114.554 0.002 0.000 2.794 12 T HA 0.524 4.876 4.350 0.002 0.000 0.296 12 T C -0.132 174.570 174.700 0.004 0.000 0.949 12 T CA 0.185 62.286 62.100 0.002 0.000 1.101 12 T CB 0.078 68.949 68.868 0.006 0.000 0.905 12 T HN 0.670 nan 8.240 nan 0.000 0.516 13 I N -0.070 120.499 120.570 -0.002 0.000 2.646 13 I HA 0.670 4.841 4.170 0.002 0.000 0.299 13 I C -0.538 175.577 176.117 -0.005 0.000 1.036 13 I CA -1.214 60.085 61.300 -0.001 0.000 1.074 13 I CB 2.222 40.218 38.000 -0.008 0.000 1.258 13 I HN 0.371 nan 8.210 nan 0.000 0.430 14 K N 7.043 127.442 120.400 -0.001 0.000 2.389 14 K HA 0.595 4.916 4.320 0.002 0.000 0.261 14 K C -1.716 174.877 176.600 -0.012 0.000 1.014 14 K CA -0.583 55.700 56.287 -0.006 0.000 0.920 14 K CB 1.564 34.064 32.500 -0.000 0.000 1.149 14 K HN 0.857 nan 8.250 nan 0.000 0.444 15 I N 2.422 122.978 120.570 -0.024 0.000 2.533 15 I HA 0.407 4.579 4.170 0.002 0.000 0.290 15 I C 0.407 176.495 176.117 -0.049 0.000 1.056 15 I CA 0.167 61.445 61.300 -0.035 0.000 1.057 15 I CB 1.692 39.665 38.000 -0.046 0.000 1.240 15 I HN 0.876 nan 8.210 nan 0.000 0.423 16 G N 4.328 113.098 108.800 -0.049 0.000 2.153 16 G HA2 -0.173 3.789 3.960 0.002 0.000 0.252 16 G HA3 -0.173 3.789 3.960 0.002 0.000 0.252 16 G C 1.005 175.883 174.900 -0.037 0.000 0.994 16 G CA 0.183 45.250 45.100 -0.056 0.000 0.698 16 G HN 2.108 nan 8.290 nan 0.000 0.521 17 G N -1.702 107.083 108.800 -0.026 0.000 2.176 17 G HA2 -0.158 3.804 3.960 0.002 0.000 0.252 17 G HA3 -0.158 3.804 3.960 0.002 0.000 0.252 17 G C 0.056 174.944 174.900 -0.020 0.000 1.024 17 G CA 1.267 46.357 45.100 -0.018 0.000 0.755 17 G HN 1.243 nan 8.290 nan 0.000 0.507 18 Q N -1.060 118.725 119.800 -0.025 0.000 2.413 18 Q HA 0.709 5.050 4.340 0.002 0.000 0.276 18 Q C -0.405 175.582 176.000 -0.021 0.000 1.099 18 Q CA -1.189 54.599 55.803 -0.025 0.000 0.814 18 Q CB 1.898 30.616 28.738 -0.034 0.000 1.379 18 Q HN 0.103 nan 8.270 nan 0.000 0.436 19 L N 2.036 123.249 121.223 -0.018 0.000 2.275 19 L HA 0.511 4.852 4.340 0.002 0.000 0.288 19 L C 0.111 176.971 176.870 -0.017 0.000 1.046 19 L CA -0.066 54.766 54.840 -0.014 0.000 0.805 19 L CB 0.520 42.573 42.059 -0.009 0.000 1.193 19 L HN 0.558 nan 8.230 nan 0.000 0.426 20 K N 2.020 122.410 120.400 -0.017 0.000 2.082 20 K HA 0.635 4.956 4.320 0.002 0.000 0.242 20 K C -1.000 175.592 176.600 -0.013 0.000 1.070 20 K CA -0.764 55.512 56.287 -0.019 0.000 0.892 20 K CB 1.998 34.482 32.500 -0.026 0.000 1.417 20 K HN 0.485 nan 8.250 nan 0.000 0.541 21 E N -0.392 119.799 120.200 -0.014 0.000 2.311 21 E HA 0.556 4.907 4.350 0.002 0.000 0.281 21 E C -2.004 174.588 176.600 -0.013 0.000 0.905 21 E CA -0.471 55.922 56.400 -0.010 0.000 0.778 21 E CB 1.877 31.572 29.700 -0.008 0.000 1.240 21 E HN 0.636 nan 8.360 nan 0.000 0.410 22 A N 4.171 126.984 122.820 -0.012 0.000 2.454 22 A HA 0.612 4.933 4.320 0.002 0.000 0.302 22 A C -1.328 176.249 177.584 -0.012 0.000 1.079 22 A CA -0.695 51.334 52.037 -0.014 0.000 0.731 22 A CB 1.190 20.180 19.000 -0.016 0.000 1.299 22 A HN 0.648 nan 8.150 nan 0.000 0.413 23 L N 1.573 122.788 121.223 -0.013 0.000 2.371 23 L HA 0.346 4.687 4.340 0.002 0.000 0.272 23 L C -0.697 176.164 176.870 -0.015 0.000 1.124 23 L CA -0.483 54.350 54.840 -0.013 0.000 0.816 23 L CB 0.868 42.919 42.059 -0.013 0.000 1.129 23 L HN 0.641 nan 8.230 nan 0.000 0.448 24 L N 4.202 125.415 121.223 -0.016 0.000 2.302 24 L HA 0.200 4.541 4.340 0.002 0.000 0.285 24 L C -0.620 176.238 176.870 -0.020 0.000 1.090 24 L CA -0.252 54.577 54.840 -0.019 0.000 0.866 24 L CB 0.592 42.638 42.059 -0.021 0.000 1.244 24 L HN 0.509 nan 8.230 nan 0.000 0.435 25 D N 1.160 121.550 120.400 -0.017 0.000 2.329 25 D HA 0.148 4.790 4.640 0.002 0.000 0.232 25 D C 1.189 177.479 176.300 -0.016 0.000 1.088 25 D CA -0.267 53.722 54.000 -0.018 0.000 0.835 25 D CB 1.532 42.323 40.800 -0.014 0.000 1.078 25 D HN 0.505 nan 8.370 nan 0.000 0.495 26 T N -0.290 114.252 114.554 -0.020 0.000 3.081 26 T HA 0.130 4.482 4.350 0.002 0.000 0.255 26 T C 1.669 176.359 174.700 -0.016 0.000 1.113 26 T CA 0.276 62.366 62.100 -0.017 0.000 1.082 26 T CB 0.267 69.122 68.868 -0.021 0.000 0.939 26 T HN 0.303 nan 8.240 nan 0.000 0.506 27 G N 0.802 109.590 108.800 -0.019 0.000 2.880 27 G HA2 0.494 4.456 3.960 0.002 0.000 0.209 27 G HA3 0.494 4.456 3.960 0.002 0.000 0.209 27 G C 0.536 175.431 174.900 -0.008 0.000 1.157 27 G CA 0.034 45.125 45.100 -0.016 0.000 0.779 27 G HN 0.775 nan 8.290 nan 0.000 0.539 28 A N 0.584 123.400 122.820 -0.006 0.000 2.276 28 A HA 0.497 4.819 4.320 0.002 0.000 0.300 28 A C 0.767 178.353 177.584 0.003 0.000 1.235 28 A CA -0.421 51.616 52.037 -0.000 0.000 0.867 28 A CB 0.667 19.666 19.000 -0.001 0.000 1.137 28 A HN 0.081 nan 8.150 nan 0.000 0.527 29 D N 1.029 121.433 120.400 0.007 0.000 2.123 29 D HA -0.044 4.597 4.640 0.002 0.000 0.200 29 D C 0.019 176.327 176.300 0.013 0.000 0.976 29 D CA 1.341 55.347 54.000 0.010 0.000 0.831 29 D CB 0.202 41.010 40.800 0.012 0.000 0.974 29 D HN 0.638 nan 8.370 nan 0.000 0.469 30 D N 0.020 120.430 120.400 0.016 0.000 2.326 30 D HA 0.209 4.850 4.640 0.002 0.000 0.251 30 D C -0.294 176.015 176.300 0.015 0.000 1.023 30 D CA -0.139 53.874 54.000 0.020 0.000 0.966 30 D CB 1.555 42.372 40.800 0.029 0.000 1.156 30 D HN -0.254 nan 8.370 nan 0.000 0.494 31 T N 0.710 115.274 114.554 0.017 0.000 2.753 31 T HA 0.301 4.653 4.350 0.002 0.000 0.297 31 T C -0.481 174.225 174.700 0.010 0.000 0.981 31 T CA -0.423 61.683 62.100 0.009 0.000 0.956 31 T CB 0.555 69.427 68.868 0.007 0.000 0.936 31 T HN 0.110 nan 8.240 nan 0.000 0.463 32 V N 7.359 127.275 119.914 0.003 0.000 2.378 32 V HA 0.622 4.743 4.120 0.002 0.000 0.288 32 V C -0.831 175.254 176.094 -0.016 0.000 1.016 32 V CA -0.729 61.570 62.300 -0.001 0.000 0.840 32 V CB 0.647 32.473 31.823 0.004 0.000 0.994 32 V HN 0.745 nan 8.190 nan 0.000 0.431 33 L N 6.043 127.249 121.223 -0.029 0.000 2.334 33 L HA 0.594 4.935 4.340 0.002 0.000 0.272 33 L C 0.753 177.592 176.870 -0.053 0.000 1.020 33 L CA -0.760 54.054 54.840 -0.044 0.000 0.812 33 L CB 1.761 43.783 42.059 -0.061 0.000 1.264 33 L HN 0.806 nan 8.230 nan 0.000 0.439 34 E N 0.925 121.094 120.200 -0.051 0.000 2.563 34 E HA 0.027 4.379 4.350 0.002 0.000 0.260 34 E C -0.592 175.965 176.600 -0.072 0.000 1.391 34 E CA -0.670 55.698 56.400 -0.053 0.000 1.079 34 E CB 0.403 30.076 29.700 -0.045 0.000 0.984 34 E HN 0.333 nan 8.360 nan 0.000 0.563 35 E N 0.596 120.754 120.200 -0.070 0.000 2.360 35 E HA 0.174 4.525 4.350 0.002 0.000 0.269 35 E C 0.052 176.600 176.600 -0.085 0.000 1.022 35 E CA 0.302 56.652 56.400 -0.084 0.000 0.887 35 E CB 0.792 30.449 29.700 -0.072 0.000 0.990 35 E HN 0.519 nan 8.360 nan 0.000 0.426 36 M N -0.804 118.731 119.600 -0.108 0.000 3.012 36 M HA 0.284 4.765 4.480 0.002 0.000 0.272 36 M C -0.697 175.531 176.300 -0.120 0.000 1.187 36 M CA -0.919 54.319 55.300 -0.102 0.000 0.813 36 M CB 1.588 34.124 32.600 -0.106 0.000 1.626 36 M HN 0.108 nan 8.290 nan 0.000 0.507 37 S N 1.244 116.887 115.700 -0.095 0.000 2.422 37 S HA 0.628 5.099 4.470 0.002 0.000 0.283 37 S C -1.189 173.338 174.600 -0.121 0.000 1.163 37 S CA -0.468 57.683 58.200 -0.081 0.000 1.054 37 S CB -0.086 63.087 63.200 -0.045 0.000 0.967 37 S HN 0.509 nan 8.310 nan 0.000 0.499 38 L N 7.090 128.216 121.223 -0.161 0.000 2.386 38 L HA 0.683 5.025 4.340 0.002 0.000 0.271 38 L C -2.364 174.478 176.870 -0.047 0.000 0.993 38 L CA -1.824 52.865 54.840 -0.251 0.000 0.819 38 L CB 1.698 43.326 42.059 -0.719 0.000 1.294 38 L HN 0.482 nan 8.230 nan 0.000 0.414 39 P HA 0.650 nan 4.420 nan 0.000 0.274 39 P C -0.420 177.047 177.300 0.278 0.000 1.231 39 P CA 0.108 63.284 63.100 0.127 0.000 0.790 39 P CB 0.794 32.534 31.700 0.067 0.000 0.951 40 G N 0.887 109.834 108.800 0.245 0.000 2.661 40 G HA2 -0.121 3.841 3.960 0.002 0.000 0.685 40 G HA3 -0.121 3.841 3.960 0.002 0.000 0.685 40 G C -1.031 174.005 174.900 0.226 0.000 1.298 40 G CA -1.021 44.218 45.100 0.231 0.000 0.855 40 G HN 0.607 nan 8.290 nan 0.000 0.560 41 R N 0.065 120.621 120.500 0.093 0.000 2.410 41 R HA 0.588 4.930 4.340 0.002 0.000 0.288 41 R C 0.658 176.886 176.300 -0.120 0.000 1.051 41 R CA -0.114 55.980 56.100 -0.009 0.000 1.021 41 R CB 1.019 31.280 30.300 -0.065 0.000 1.032 41 R HN 0.700 nan 8.270 nan 0.000 0.481 42 W N 1.029 122.089 121.300 -0.399 0.000 3.307 42 W HA 0.598 5.259 4.660 0.002 0.000 0.325 42 W C -1.246 175.112 176.519 -0.268 0.000 1.255 42 W CA -1.039 55.977 57.345 -0.549 0.000 1.006 42 W CB 0.614 29.488 29.460 -0.978 0.000 1.608 42 W HN 0.268 nan 8.180 nan 0.000 0.620 43 K N 1.292 121.735 120.400 0.071 0.000 2.498 43 K HA 0.353 4.675 4.320 0.002 0.000 0.254 43 K C -2.786 173.995 176.600 0.302 0.000 0.933 43 K CA -1.748 54.507 56.287 -0.053 0.000 0.806 43 K CB 2.911 35.388 32.500 -0.037 0.000 1.301 43 K HN 0.035 nan 8.250 nan 0.000 0.432 44 P HA 0.196 nan 4.420 nan 0.000 0.281 44 P C -1.107 176.303 177.300 0.184 0.000 1.252 44 P CA -0.179 63.120 63.100 0.332 0.000 0.778 44 P CB 1.324 33.153 31.700 0.216 0.000 0.895 45 K N 2.794 123.302 120.400 0.179 0.000 2.399 45 K HA 0.689 5.011 4.320 0.002 0.000 0.260 45 K C -1.080 175.595 176.600 0.124 0.000 1.049 45 K CA -0.943 55.420 56.287 0.126 0.000 0.890 45 K CB 1.798 34.365 32.500 0.111 0.000 1.430 45 K HN 0.404 nan 8.250 nan 0.000 0.459 46 M N 3.466 123.140 119.600 0.122 0.000 2.271 46 M HA 0.388 4.870 4.480 0.002 0.000 0.285 46 M C -0.784 175.601 176.300 0.142 0.000 1.059 46 M CA -0.797 54.601 55.300 0.163 0.000 0.940 46 M CB 1.728 34.473 32.600 0.241 0.000 1.636 46 M HN 0.579 nan 8.290 nan 0.000 0.460 47 I N -0.627 120.029 120.570 0.143 0.000 2.740 47 I HA 1.075 5.246 4.170 0.002 0.000 0.303 47 I C -0.262 175.946 176.117 0.152 0.000 1.044 47 I CA -0.751 60.617 61.300 0.112 0.000 1.064 47 I CB 2.339 40.383 38.000 0.074 0.000 1.249 47 I HN 0.659 nan 8.210 nan 0.000 0.433 48 G N 1.656 110.523 108.800 0.112 0.000 2.524 48 G HA2 0.776 4.738 3.960 0.002 0.000 0.310 48 G HA3 0.776 4.738 3.960 0.002 0.000 0.310 48 G C -0.894 174.049 174.900 0.071 0.000 1.279 48 G CA -0.675 44.499 45.100 0.124 0.000 0.974 48 G HN 1.111 nan 8.290 nan 0.000 0.484 49 G N -0.394 108.447 108.800 0.068 0.000 2.827 49 G HA2 0.602 4.563 3.960 0.002 0.000 0.296 49 G HA3 0.602 4.563 3.960 0.002 0.000 0.296 49 G C -0.554 174.368 174.900 0.038 0.000 1.362 49 G CA -0.630 44.493 45.100 0.039 0.000 0.809 49 G HN 1.339 nan 8.290 nan 0.000 0.522 50 I N -1.034 119.549 120.570 0.022 0.000 2.662 50 I HA 0.536 4.708 4.170 0.002 0.000 0.285 50 I C 1.156 177.288 176.117 0.024 0.000 1.161 50 I CA 1.209 62.521 61.300 0.019 0.000 1.415 50 I CB 0.591 38.595 38.000 0.007 0.000 1.385 50 I HN 1.530 nan 8.210 nan 0.000 0.552 51 G N 2.822 111.643 108.800 0.034 0.000 2.352 51 G HA2 0.295 4.256 3.960 0.002 0.000 0.204 51 G HA3 0.295 4.256 3.960 0.002 0.000 0.204 51 G C 0.528 175.464 174.900 0.059 0.000 1.004 51 G CA -0.355 44.766 45.100 0.034 0.000 0.648 51 G HN 2.131 nan 8.290 nan 0.000 0.491 52 G N -0.895 107.963 108.800 0.097 0.000 2.369 52 G HA2 0.571 4.533 3.960 0.002 0.000 0.295 52 G HA3 0.571 4.533 3.960 0.002 0.000 0.295 52 G C -0.582 174.467 174.900 0.249 0.000 1.298 52 G CA 0.000 45.217 45.100 0.194 0.000 0.940 52 G HN 1.661 nan 8.290 nan 0.000 0.536 53 F N -0.084 119.869 119.950 0.004 0.000 2.432 53 F HA 0.884 5.411 4.527 -0.001 0.000 0.329 53 F C 0.354 176.159 175.800 0.008 0.000 1.076 53 F CA -2.381 55.623 58.000 0.007 0.000 1.018 53 F CB 1.015 40.020 39.000 0.009 0.000 1.201 53 F HN 0.721 nan 8.300 nan 0.000 0.489 54 I N -0.323 120.262 120.570 0.025 0.000 2.608 54 I HA 0.537 4.708 4.170 0.002 0.000 0.295 54 I C -0.888 175.227 176.117 -0.003 0.000 1.049 54 I CA -1.209 60.043 61.300 -0.079 0.000 1.063 54 I CB 2.259 40.231 38.000 -0.045 0.000 1.248 54 I HN 0.754 nan 8.210 nan 0.000 0.424 55 K N 5.958 126.339 120.400 -0.032 0.000 2.310 55 K HA 0.502 4.823 4.320 0.002 0.000 0.290 55 K C -0.660 175.955 176.600 0.025 0.000 1.077 55 K CA -0.509 55.797 56.287 0.032 0.000 0.922 55 K CB 0.867 33.386 32.500 0.031 0.000 1.057 55 K HN 0.671 nan 8.250 nan 0.000 0.479 56 V N 1.422 121.366 119.914 0.049 0.000 3.019 56 V HA 0.607 4.729 4.120 0.002 0.000 0.317 56 V C -0.618 175.503 176.094 0.045 0.000 1.094 56 V CA -1.244 61.068 62.300 0.020 0.000 1.000 56 V CB 1.627 33.466 31.823 0.027 0.000 1.060 56 V HN 0.703 nan 8.190 nan 0.000 0.443 57 R N 1.918 122.376 120.500 -0.071 0.000 2.265 57 R HA 0.468 4.809 4.340 0.002 0.000 0.319 57 R C -0.374 175.987 176.300 0.102 0.000 1.006 57 R CA -0.336 55.672 56.100 -0.153 0.000 0.880 57 R CB 1.346 31.083 30.300 -0.938 0.000 1.077 57 R HN 0.862 nan 8.270 nan 0.000 0.454 58 Q N 2.945 122.891 119.800 0.243 0.000 2.241 58 Q HA 0.259 4.601 4.340 0.002 0.000 0.254 58 Q C -1.399 174.690 176.000 0.149 0.000 0.917 58 Q CA -0.535 55.392 55.803 0.207 0.000 0.919 58 Q CB 0.973 29.804 28.738 0.155 0.000 1.237 58 Q HN 0.540 nan 8.270 nan 0.000 0.434 59 Y N 1.698 122.061 120.300 0.105 0.000 2.442 59 Y HA 0.298 4.849 4.550 0.002 0.000 0.344 59 Y C -0.774 175.166 175.900 0.068 0.000 0.976 59 Y CA -0.760 57.400 58.100 0.100 0.000 1.040 59 Y CB 2.058 40.555 38.460 0.062 0.000 1.228 59 Y HN 0.674 nan 8.280 nan 0.000 0.451 60 D N 0.579 121.094 120.400 0.192 0.000 2.494 60 D HA 0.271 4.913 4.640 0.002 0.000 0.259 60 D C -0.772 175.597 176.300 0.116 0.000 1.109 60 D CA -0.491 53.583 54.000 0.123 0.000 1.040 60 D CB 0.511 41.358 40.800 0.078 0.000 1.175 60 D HN 0.268 nan 8.370 nan 0.000 0.584 61 Q N -0.015 119.832 119.800 0.080 0.000 2.417 61 Q HA -0.188 4.153 4.340 0.002 0.000 0.368 61 Q C -1.034 175.010 176.000 0.073 0.000 1.359 61 Q CA 0.854 56.697 55.803 0.066 0.000 1.122 61 Q CB -0.957 27.816 28.738 0.058 0.000 1.295 61 Q HN 0.435 nan 8.270 nan 0.000 0.337 62 I N 2.095 122.704 120.570 0.064 0.000 2.410 62 I HA 0.179 4.350 4.170 0.002 0.000 0.286 62 I C 0.169 176.302 176.117 0.027 0.000 1.009 62 I CA -1.036 60.293 61.300 0.048 0.000 1.111 62 I CB 1.389 39.415 38.000 0.043 0.000 1.262 62 I HN 0.212 nan 8.210 nan 0.000 0.443 63 L N 8.345 129.581 121.223 0.020 0.000 2.426 63 L HA 0.496 4.837 4.340 0.002 0.000 0.271 63 L C -0.665 176.209 176.870 0.007 0.000 1.169 63 L CA 0.616 55.466 54.840 0.016 0.000 0.836 63 L CB 0.803 42.872 42.059 0.015 0.000 1.112 63 L HN 0.556 nan 8.230 nan 0.000 0.465 64 I N 3.060 123.636 120.570 0.011 0.000 2.913 64 I HA 0.406 4.577 4.170 0.002 0.000 0.302 64 I C -1.366 174.762 176.117 0.019 0.000 1.246 64 I CA -0.455 60.848 61.300 0.006 0.000 1.010 64 I CB 2.086 40.087 38.000 0.001 0.000 1.259 64 I HN 0.678 nan 8.210 nan 0.000 0.434 65 E N 7.092 127.303 120.200 0.019 0.000 2.325 65 E HA 0.440 4.791 4.350 0.002 0.000 0.248 65 E C -1.246 175.377 176.600 0.038 0.000 0.912 65 E CA -0.425 55.997 56.400 0.037 0.000 0.782 65 E CB 1.954 31.673 29.700 0.032 0.000 1.264 65 E HN 0.401 nan 8.360 nan 0.000 0.417 66 I N 1.422 122.019 120.570 0.045 0.000 2.365 66 I HA 0.092 4.263 4.170 0.002 0.000 0.291 66 I C 0.553 176.705 176.117 0.058 0.000 1.004 66 I CA -0.744 60.569 61.300 0.022 0.000 1.311 66 I CB 1.176 39.166 38.000 -0.017 0.000 1.401 66 I HN 0.672 nan 8.210 nan 0.000 0.491 67 C N 6.660 125.989 119.300 0.049 0.000 2.955 67 C HA -0.184 4.278 4.460 0.002 0.000 0.234 67 C C 1.727 176.851 174.990 0.223 0.000 1.398 67 C CA 1.023 60.096 59.018 0.091 0.000 2.269 67 C CB -2.617 25.151 27.740 0.047 0.000 1.470 67 C HN 1.286 nan 8.230 nan 0.000 0.438 68 G N 0.097 108.983 108.800 0.145 0.000 2.412 68 G HA2 -0.288 3.673 3.960 0.002 0.000 0.252 68 G HA3 -0.288 3.673 3.960 0.002 0.000 0.252 68 G C -0.101 174.859 174.900 0.100 0.000 1.038 68 G CA 0.853 46.017 45.100 0.107 0.000 0.628 68 G HN 0.862 nan 8.290 nan 0.000 0.531 69 H N 1.464 120.536 119.070 0.003 0.000 2.652 69 H HA 0.608 5.165 4.556 0.003 0.000 0.349 69 H C 0.721 176.051 175.328 0.003 0.000 1.099 69 H CA 0.222 56.273 56.048 0.004 0.000 1.417 69 H CB 0.728 30.493 29.762 0.005 0.000 1.457 69 H HN 0.410 nan 8.280 nan 0.000 0.568 70 K N 1.300 121.763 120.400 0.104 0.000 2.118 70 K HA 0.812 5.134 4.320 0.002 0.000 0.254 70 K C -0.809 175.829 176.600 0.063 0.000 0.961 70 K CA -1.035 55.290 56.287 0.063 0.000 0.876 70 K CB 1.894 34.412 32.500 0.031 0.000 1.077 70 K HN 0.678 nan 8.250 nan 0.000 0.440 71 A N 2.652 125.499 122.820 0.045 0.000 2.512 71 A HA 0.392 4.714 4.320 0.002 0.000 0.294 71 A C -1.131 176.471 177.584 0.030 0.000 1.054 71 A CA -0.726 51.334 52.037 0.038 0.000 0.756 71 A CB 0.644 19.667 19.000 0.038 0.000 1.293 71 A HN 0.683 nan 8.150 nan 0.000 0.395 72 I N 3.040 123.628 120.570 0.029 0.000 2.306 72 I HA 0.563 4.734 4.170 0.002 0.000 0.288 72 I C 0.833 176.969 176.117 0.032 0.000 1.036 72 I CA 0.138 61.456 61.300 0.030 0.000 1.221 72 I CB 1.363 39.380 38.000 0.029 0.000 1.385 72 I HN 0.807 nan 8.210 nan 0.000 0.472 73 G N 3.692 112.513 108.800 0.035 0.000 2.975 73 G HA2 0.472 4.433 3.960 0.002 0.000 0.291 73 G HA3 0.472 4.433 3.960 0.002 0.000 0.291 73 G C -1.077 173.855 174.900 0.053 0.000 1.334 73 G CA -0.375 44.748 45.100 0.039 0.000 0.843 73 G HN 0.300 nan 8.290 nan 0.000 0.548 74 T N 0.548 115.136 114.554 0.056 0.000 2.749 74 T HA 0.510 4.861 4.350 0.002 0.000 0.295 74 T C -0.337 174.407 174.700 0.074 0.000 0.936 74 T CA -0.072 62.075 62.100 0.078 0.000 1.060 74 T CB 1.307 70.217 68.868 0.070 0.000 0.904 74 T HN 0.348 nan 8.240 nan 0.000 0.500 75 V N 4.955 124.928 119.914 0.098 0.000 2.448 75 V HA 0.388 4.509 4.120 0.002 0.000 0.295 75 V C -0.610 175.545 176.094 0.103 0.000 1.025 75 V CA -0.985 61.355 62.300 0.067 0.000 0.859 75 V CB 1.676 33.506 31.823 0.011 0.000 0.988 75 V HN 0.601 nan 8.190 nan 0.000 0.431 76 L N 5.779 127.042 121.223 0.067 0.000 2.292 76 L HA 0.545 4.887 4.340 0.002 0.000 0.284 76 L C -0.089 176.795 176.870 0.022 0.000 1.065 76 L CA -0.030 54.852 54.840 0.071 0.000 0.806 76 L CB 1.621 43.713 42.059 0.054 0.000 1.175 76 L HN 0.413 nan 8.230 nan 0.000 0.431 77 V N 2.839 122.760 119.914 0.013 0.000 2.409 77 V HA 0.970 5.091 4.120 0.002 0.000 0.291 77 V C 0.428 176.477 176.094 -0.076 0.000 1.020 77 V CA -0.333 61.931 62.300 -0.060 0.000 0.848 77 V CB 0.945 32.696 31.823 -0.119 0.000 0.990 77 V HN 0.908 nan 8.190 nan 0.000 0.430 78 G N 4.602 113.364 108.800 -0.065 0.000 2.619 78 G HA2 0.559 4.520 3.960 0.002 0.000 0.305 78 G HA3 0.559 4.520 3.960 0.002 0.000 0.305 78 G C -3.023 171.846 174.900 -0.053 0.000 1.330 78 G CA -0.733 44.330 45.100 -0.061 0.000 0.789 78 G HN 0.388 nan 8.290 nan 0.000 0.487 79 P HA 0.133 nan 4.420 nan 0.000 0.232 79 P C 0.149 177.427 177.300 -0.035 0.000 1.738 79 P CA 0.401 63.475 63.100 -0.043 0.000 0.948 79 P CB -0.318 31.354 31.700 -0.046 0.000 1.943 80 T N 2.166 116.700 114.554 -0.032 0.000 2.817 80 T HA 0.253 4.604 4.350 0.002 0.000 0.293 80 T C -0.840 173.846 174.700 -0.024 0.000 0.964 80 T CA -1.976 60.109 62.100 -0.024 0.000 1.085 80 T CB 0.678 69.534 68.868 -0.020 0.000 0.921 80 T HN 0.081 nan 8.240 nan 0.000 0.502 81 P HA -0.010 nan 4.420 nan 0.000 0.221 81 P C 0.272 177.561 177.300 -0.018 0.000 1.145 81 P CA 0.865 63.954 63.100 -0.019 0.000 0.795 81 P CB -0.147 31.544 31.700 -0.016 0.000 0.775 82 V N -4.382 115.521 119.914 -0.018 0.000 3.048 82 V HA 0.476 4.598 4.120 0.002 0.000 0.303 82 V C -0.882 175.201 176.094 -0.019 0.000 1.214 82 V CA -1.466 60.823 62.300 -0.017 0.000 0.984 82 V CB 1.783 33.597 31.823 -0.014 0.000 1.054 82 V HN -0.196 nan 8.190 nan 0.000 0.430 83 N N 2.682 121.370 118.700 -0.020 0.000 2.458 83 N HA 0.458 5.200 4.740 0.002 0.000 0.258 83 N C -0.737 174.762 175.510 -0.017 0.000 1.219 83 N CA 0.367 53.404 53.050 -0.022 0.000 0.902 83 N CB 1.221 39.694 38.487 -0.024 0.000 1.076 83 N HN 0.742 nan 8.380 nan 0.000 0.455 84 I N 2.939 123.499 120.570 -0.016 0.000 2.466 84 I HA 0.270 4.442 4.170 0.002 0.000 0.289 84 I C -0.375 175.736 176.117 -0.011 0.000 1.026 84 I CA -0.712 60.581 61.300 -0.012 0.000 1.078 84 I CB 1.780 39.775 38.000 -0.009 0.000 1.249 84 I HN 0.168 nan 8.210 nan 0.000 0.429 85 I N 5.649 126.212 120.570 -0.012 0.000 2.306 85 I HA 0.357 4.528 4.170 0.002 0.000 0.288 85 I C 0.835 176.947 176.117 -0.009 0.000 1.036 85 I CA 0.059 61.353 61.300 -0.011 0.000 1.221 85 I CB 0.580 38.571 38.000 -0.016 0.000 1.385 85 I HN 0.608 nan 8.210 nan 0.000 0.472 86 G N 5.733 114.531 108.800 -0.004 0.000 2.568 86 G HA2 0.377 4.338 3.960 0.002 0.000 0.293 86 G HA3 0.377 4.338 3.960 0.002 0.000 0.293 86 G C 0.887 175.786 174.900 -0.001 0.000 1.347 86 G CA -0.523 44.576 45.100 -0.002 0.000 1.039 86 G HN 0.555 nan 8.290 nan 0.000 0.523 87 R N 0.212 120.712 120.500 0.001 0.000 2.152 87 R HA -0.128 4.213 4.340 0.002 0.000 0.232 87 R C 2.347 178.651 176.300 0.006 0.000 1.117 87 R CA 1.357 57.459 56.100 0.003 0.000 0.981 87 R CB -0.185 30.117 30.300 0.004 0.000 0.870 87 R HN 0.704 nan 8.270 nan 0.000 0.451 88 N N 1.119 119.825 118.700 0.010 0.000 2.205 88 N HA -0.198 4.544 4.740 0.002 0.000 0.186 88 N C 1.527 177.046 175.510 0.014 0.000 1.015 88 N CA 1.440 54.499 53.050 0.015 0.000 0.862 88 N CB -0.170 38.329 38.487 0.020 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.262 120.966 121.223 0.009 0.000 2.467 89 L HA 0.234 4.575 4.340 0.002 0.000 0.213 89 L C 2.456 179.325 176.870 -0.002 0.000 1.053 89 L CA -0.051 54.793 54.840 0.007 0.000 0.847 89 L CB -0.111 41.951 42.059 0.005 0.000 1.075 89 L HN -0.038 nan 8.230 nan 0.000 0.479 90 L N 0.404 121.623 121.223 -0.007 0.000 2.127 90 L HA -0.211 4.131 4.340 0.002 0.000 0.211 90 L C 2.732 179.595 176.870 -0.012 0.000 1.089 90 L CA 2.003 56.833 54.840 -0.016 0.000 0.757 90 L CB -0.850 41.200 42.059 -0.015 0.000 0.899 90 L HN 0.487 nan 8.230 nan 0.000 0.434 91 T N -4.008 110.546 114.554 -0.001 0.000 2.904 91 T HA -0.200 4.152 4.350 0.002 0.000 0.267 91 T C 1.738 176.443 174.700 0.008 0.000 1.059 91 T CA 0.786 62.888 62.100 0.004 0.000 1.137 91 T CB -0.194 68.679 68.868 0.009 0.000 0.879 91 T HN 0.370 nan 8.240 nan 0.000 0.467 92 Q N 0.923 120.730 119.800 0.011 0.000 2.167 92 Q HA 0.099 4.440 4.340 0.002 0.000 0.202 92 Q C 2.247 178.266 176.000 0.031 0.000 0.970 92 Q CA 1.278 57.094 55.803 0.022 0.000 0.855 92 Q CB -0.395 28.358 28.738 0.025 0.000 0.911 92 Q HN 0.842 nan 8.270 nan 0.000 0.438 93 I N -3.567 117.007 120.570 0.006 0.000 3.810 93 I HA 0.343 4.515 4.170 0.002 0.000 0.322 93 I C 0.601 176.705 176.117 -0.022 0.000 1.288 93 I CA 0.258 61.551 61.300 -0.012 0.000 1.143 93 I CB -0.332 37.580 38.000 -0.148 0.000 1.012 93 I HN 0.084 nan 8.210 nan 0.000 0.423 94 G N 2.071 110.872 108.800 0.001 0.000 2.359 94 G HA2 -0.307 3.654 3.960 0.002 0.000 0.298 94 G HA3 -0.307 3.654 3.960 0.002 0.000 0.298 94 G C 0.020 174.912 174.900 -0.013 0.000 1.030 94 G CA 0.211 45.314 45.100 0.005 0.000 1.149 94 G HN 0.651 nan 8.290 nan 0.000 0.512 95 C N 1.605 120.892 119.300 -0.023 0.000 2.401 95 C HA 0.909 5.370 4.460 0.002 0.000 0.365 95 C C 0.957 175.944 174.990 -0.004 0.000 1.250 95 C CA 0.550 59.553 59.018 -0.024 0.000 2.131 95 C CB 0.266 27.984 27.740 -0.037 0.000 2.445 95 C HN 0.958 nan 8.230 nan 0.000 0.550 96 T N 4.720 119.276 114.554 0.003 0.000 2.907 96 T HA 0.572 4.923 4.350 0.002 0.000 0.292 96 T C -0.976 173.743 174.700 0.031 0.000 1.043 96 T CA -0.732 61.379 62.100 0.018 0.000 1.003 96 T CB 1.476 70.356 68.868 0.020 0.000 1.084 96 T HN 0.464 nan 8.240 nan 0.000 0.483 97 L N 2.745 124.000 121.223 0.053 0.000 2.277 97 L HA 0.525 4.867 4.340 0.002 0.000 0.284 97 L C -1.069 175.886 176.870 0.141 0.000 1.028 97 L CA -0.551 54.341 54.840 0.087 0.000 0.835 97 L CB 0.121 42.232 42.059 0.088 0.000 1.215 97 L HN 0.610 nan 8.230 nan 0.000 0.425 98 N N 5.387 124.165 118.700 0.129 0.000 2.476 98 N HA 0.627 5.368 4.740 0.002 0.000 0.257 98 N C -0.879 174.740 175.510 0.182 0.000 0.970 98 N CA -0.310 52.804 53.050 0.106 0.000 0.938 98 N CB 1.119 39.633 38.487 0.044 0.000 1.144 98 N HN 0.398 nan 8.380 nan 0.000 0.500 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574