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 1mes_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 1.134 120.951 119.800 0.030 0.000 2.256 2 Q HA 0.303 nan 4.340 nan 0.000 0.257 2 Q C -1.044 174.977 176.000 0.035 0.000 0.936 2 Q CA -0.493 55.328 55.803 0.030 0.000 0.903 2 Q CB 1.218 29.977 28.738 0.035 0.000 1.263 2 Q HN 0.067 8.357 8.270 0.033 0.000 0.440 3 V N 3.261 123.193 119.914 0.031 0.000 2.487 3 V HA 0.348 nan 4.120 nan 0.000 0.298 3 V C -0.528 175.591 176.094 0.042 0.000 1.028 3 V CA -0.533 61.790 62.300 0.038 0.000 0.860 3 V CB 1.220 33.056 31.823 0.021 0.000 0.991 3 V HN 0.148 8.351 8.190 0.023 0.000 0.427 4 T N 2.922 117.525 114.554 0.082 0.000 2.816 4 T HA 0.261 nan 4.350 nan 0.000 0.282 4 T C 0.641 175.345 174.700 0.007 0.000 0.993 4 T CA -1.360 60.787 62.100 0.078 0.000 0.994 4 T CB 1.211 70.238 68.868 0.265 0.000 1.025 4 T HN 0.116 8.419 8.240 0.106 0.000 0.529 5 L N -0.653 120.462 121.223 -0.180 0.000 2.928 5 L HA 0.294 nan 4.340 nan 0.000 0.246 5 L C 0.100 176.781 176.870 -0.316 0.000 1.239 5 L CA 0.100 54.805 54.840 -0.226 0.000 1.035 5 L CB -0.712 41.191 42.059 -0.259 0.000 1.360 5 L HN 0.499 8.554 8.230 -0.292 0.000 0.529 6 W N -0.797 120.499 121.300 -0.006 0.000 2.519 6 W HA -0.171 nan 4.660 nan 0.000 0.266 6 W C 0.393 176.907 176.519 -0.008 0.000 1.253 6 W CA 0.687 58.028 57.345 -0.007 0.000 1.274 6 W CB 0.132 29.589 29.460 -0.005 0.000 1.114 6 W HN 0.173 8.312 8.180 0.058 0.077 0.596 7 Q N -1.986 117.914 119.800 0.166 0.000 2.496 7 Q HA 0.279 nan 4.340 nan 0.000 0.286 7 Q C -1.260 174.761 176.000 0.035 0.000 1.103 7 Q CA -1.844 54.016 55.803 0.095 0.000 0.813 7 Q CB 1.729 30.528 28.738 0.101 0.000 1.444 7 Q HN -0.671 7.649 8.270 0.135 0.031 0.443 8 R N 0.651 121.163 120.500 0.019 0.000 2.570 8 R HA 0.086 nan 4.340 nan 0.000 0.277 8 R C -1.512 174.790 176.300 0.002 0.000 1.039 8 R CA -1.244 54.856 56.100 -0.001 0.000 1.065 8 R CB -0.515 29.784 30.300 -0.002 0.000 0.964 8 R HN 0.316 8.602 8.270 0.027 0.000 0.428 9 P HA 0.084 nan 4.420 nan 0.000 0.266 9 P C -2.077 175.219 177.300 -0.007 0.000 1.586 9 P CA -0.459 62.638 63.100 -0.006 0.000 1.088 9 P CB -0.173 31.517 31.700 -0.017 0.000 1.584 10 L N 5.159 126.382 121.223 0.000 0.000 2.325 10 L HA 0.572 nan 4.340 nan 0.000 0.279 10 L C -0.599 176.271 176.870 0.000 0.000 1.054 10 L CA -0.441 54.398 54.840 -0.001 0.000 0.804 10 L CB 1.588 43.649 42.059 0.002 0.000 1.200 10 L HN -0.518 7.717 8.230 0.007 0.000 0.436 11 V N -0.726 119.186 119.914 -0.003 0.000 3.074 11 V HA 0.551 nan 4.120 nan 0.000 0.314 11 V C -1.562 174.534 176.094 0.003 0.000 1.117 11 V CA -2.995 59.306 62.300 0.001 0.000 1.014 11 V CB 4.119 35.940 31.823 -0.004 0.000 1.057 11 V HN 0.843 8.921 8.190 -0.006 0.108 0.438 12 T N 3.857 118.416 114.554 0.009 0.000 2.817 12 T HA 0.589 nan 4.350 nan 0.000 0.293 12 T C -0.845 173.861 174.700 0.010 0.000 0.964 12 T CA 0.879 62.983 62.100 0.008 0.000 1.085 12 T CB -0.427 68.447 68.868 0.011 0.000 0.921 12 T HN 0.276 8.524 8.240 0.014 0.000 0.502 13 I N -0.057 120.514 120.570 0.003 0.000 2.603 13 I HA 1.008 nan 4.170 nan 0.000 0.300 13 I C -2.397 173.720 176.117 -0.001 0.000 1.017 13 I CA -2.474 58.828 61.300 0.003 0.000 1.098 13 I CB 2.746 40.743 38.000 -0.004 0.000 1.279 13 I HN 0.862 8.959 8.210 -0.002 0.112 0.437 14 K N 4.289 124.690 120.400 0.002 0.000 2.274 14 K HA 0.792 nan 4.320 nan 0.000 0.262 14 K C -2.343 174.250 176.600 -0.011 0.000 0.961 14 K CA -1.401 54.883 56.287 -0.005 0.000 0.833 14 K CB 3.216 35.715 32.500 -0.001 0.000 1.102 14 K HN 0.661 8.806 8.250 0.008 0.111 0.436 15 I N 4.897 125.454 120.570 -0.022 0.000 2.644 15 I HA 0.330 nan 4.170 nan 0.000 0.291 15 I C -1.081 175.011 176.117 -0.043 0.000 1.180 15 I CA -1.062 60.218 61.300 -0.033 0.000 1.040 15 I CB 3.019 40.993 38.000 -0.043 0.000 1.255 15 I HN 0.799 8.995 8.210 -0.023 0.000 0.422 16 G N 8.759 117.532 108.800 -0.044 0.000 2.305 16 G HA2 -0.443 nan 3.960 nan 0.000 0.287 16 G HA3 -0.443 nan 3.960 nan 0.000 0.287 16 G C 0.083 174.963 174.900 -0.033 0.000 1.036 16 G CA 1.014 46.086 45.100 -0.048 0.000 0.887 16 G HN 1.037 9.304 8.290 -0.039 0.000 0.505 17 G N -3.111 105.675 108.800 -0.023 0.000 2.184 17 G HA2 -0.493 nan 3.960 nan 0.000 0.264 17 G HA3 -0.493 nan 3.960 nan 0.000 0.264 17 G C -0.424 174.465 174.900 -0.018 0.000 0.975 17 G CA 0.093 45.182 45.100 -0.017 0.000 0.642 17 G HN 0.251 8.520 8.290 -0.021 0.009 0.536 18 Q N -1.070 118.716 119.800 -0.023 0.000 2.351 18 Q HA 0.249 nan 4.340 nan 0.000 0.273 18 Q C -1.586 174.403 176.000 -0.019 0.000 1.077 18 Q CA -1.610 54.180 55.803 -0.022 0.000 0.843 18 Q CB 3.020 31.741 28.738 -0.029 0.000 1.367 18 Q HN 0.049 8.117 8.270 -0.029 0.185 0.449 19 L N 1.176 122.390 121.223 -0.015 0.000 2.307 19 L HA 0.474 nan 4.340 nan 0.000 0.284 19 L C -0.689 176.173 176.870 -0.013 0.000 1.023 19 L CA -0.382 54.452 54.840 -0.011 0.000 0.810 19 L CB 0.925 42.980 42.059 -0.007 0.000 1.231 19 L HN 0.120 8.341 8.230 -0.015 0.000 0.423 20 K N 3.543 123.935 120.400 -0.012 0.000 2.466 20 K HA 0.471 nan 4.320 nan 0.000 0.260 20 K C -1.880 174.714 176.600 -0.009 0.000 1.011 20 K CA -2.359 53.920 56.287 -0.014 0.000 0.871 20 K CB 4.258 36.746 32.500 -0.020 0.000 1.404 20 K HN 0.825 9.069 8.250 -0.010 0.000 0.450 21 E N -1.013 119.182 120.200 -0.010 0.000 2.207 21 E HA 0.767 nan 4.350 nan 0.000 0.270 21 E C -1.724 174.869 176.600 -0.011 0.000 0.927 21 E CA -1.303 55.093 56.400 -0.007 0.000 0.799 21 E CB 2.251 31.948 29.700 -0.005 0.000 1.172 21 E HN 0.197 8.551 8.360 -0.011 0.000 0.404 22 A N 0.583 123.396 122.820 -0.010 0.000 2.572 22 A HA 0.659 nan 4.320 nan 0.000 0.295 22 A C -2.523 175.052 177.584 -0.014 0.000 1.072 22 A CA -1.078 50.950 52.037 -0.014 0.000 0.691 22 A CB 3.758 22.749 19.000 -0.016 0.000 1.291 22 A HN 0.871 9.017 8.150 -0.008 0.000 0.404 23 L N -0.006 121.206 121.223 -0.017 0.000 2.326 23 L HA 0.612 nan 4.340 nan 0.000 0.278 23 L C -0.765 176.092 176.870 -0.022 0.000 1.092 23 L CA -1.271 53.558 54.840 -0.019 0.000 0.810 23 L CB 1.722 43.768 42.059 -0.022 0.000 1.153 23 L HN 0.452 8.671 8.230 -0.018 0.000 0.439 24 L N 3.527 124.736 121.223 -0.024 0.000 2.315 24 L HA 0.069 nan 4.340 nan 0.000 0.283 24 L C -0.956 175.897 176.870 -0.029 0.000 1.089 24 L CA 0.202 55.025 54.840 -0.028 0.000 0.833 24 L CB -0.377 41.664 42.059 -0.030 0.000 1.170 24 L HN 0.555 8.772 8.230 -0.021 0.000 0.442 25 D N 5.162 125.544 120.400 -0.029 0.000 2.420 25 D HA 0.289 nan 4.640 nan 0.000 0.255 25 D C 0.612 176.894 176.300 -0.029 0.000 1.185 25 D CA -1.157 52.824 54.000 -0.031 0.000 0.904 25 D CB 1.661 42.442 40.800 -0.031 0.000 1.102 25 D HN 0.450 8.804 8.370 -0.027 0.000 0.534 26 T N 0.500 115.036 114.554 -0.029 0.000 3.051 26 T HA -0.053 nan 4.350 nan 0.000 0.269 26 T C 0.936 175.620 174.700 -0.025 0.000 1.127 26 T CA 1.646 63.732 62.100 -0.024 0.000 1.107 26 T CB -0.437 68.418 68.868 -0.020 0.000 0.898 26 T HN 0.439 8.659 8.240 -0.032 0.000 0.517 27 G N 0.907 109.688 108.800 -0.032 0.000 2.813 27 G HA2 -0.021 nan 3.960 nan 0.000 0.209 27 G HA3 -0.021 nan 3.960 nan 0.000 0.209 27 G C -1.364 173.516 174.900 -0.033 0.000 1.150 27 G CA -0.223 44.857 45.100 -0.033 0.000 0.785 27 G HN -0.329 8.115 8.290 -0.035 -0.175 0.535 28 A N 0.369 123.171 122.820 -0.031 0.000 2.274 28 A HA 0.284 nan 4.320 nan 0.000 0.309 28 A C -0.516 177.053 177.584 -0.024 0.000 1.226 28 A CA -1.192 50.826 52.037 -0.032 0.000 0.853 28 A CB 1.208 20.189 19.000 -0.031 0.000 1.146 28 A HN -0.478 7.594 8.150 -0.029 0.060 0.518 29 D N 3.689 124.075 120.400 -0.023 0.000 2.144 29 D HA -0.227 nan 4.640 nan 0.000 0.200 29 D C -0.146 176.148 176.300 -0.009 0.000 0.978 29 D CA 2.612 56.603 54.000 -0.014 0.000 0.833 29 D CB 0.190 40.983 40.800 -0.012 0.000 0.961 29 D HN 0.600 8.952 8.370 -0.030 0.000 0.470 30 D N -4.444 115.950 120.400 -0.011 0.000 2.450 30 D HA 0.199 nan 4.640 nan 0.000 0.238 30 D C -0.598 175.699 176.300 -0.006 0.000 1.020 30 D CA -1.134 52.864 54.000 -0.003 0.000 1.010 30 D CB 2.932 43.733 40.800 0.002 0.000 1.342 30 D HN -0.512 7.822 8.370 -0.018 0.025 0.530 31 T N 1.304 115.859 114.554 0.002 0.000 2.806 31 T HA 0.205 nan 4.350 nan 0.000 0.290 31 T C -1.649 173.052 174.700 0.002 0.000 0.966 31 T CA -0.029 62.070 62.100 -0.001 0.000 1.060 31 T CB 1.161 70.031 68.868 0.003 0.000 0.927 31 T HN -0.133 8.181 8.240 0.010 -0.068 0.485 32 V N 7.086 126.996 119.914 -0.008 0.000 2.686 32 V HA 0.984 nan 4.120 nan 0.000 0.306 32 V C -2.639 173.445 176.094 -0.016 0.000 1.065 32 V CA -1.582 60.713 62.300 -0.008 0.000 0.894 32 V CB 2.994 34.809 31.823 -0.015 0.000 1.004 32 V HN 0.253 8.435 8.190 -0.014 0.000 0.424 33 L N 5.993 127.206 121.223 -0.017 0.000 2.341 33 L HA 0.802 nan 4.340 nan 0.000 0.267 33 L C -1.280 175.571 176.870 -0.032 0.000 1.009 33 L CA -1.880 52.943 54.840 -0.027 0.000 0.819 33 L CB 3.719 45.757 42.059 -0.036 0.000 1.323 33 L HN 0.858 9.082 8.230 -0.010 0.000 0.425 34 E N 1.281 121.461 120.200 -0.033 0.000 2.442 34 E HA -0.226 nan 4.350 nan 0.000 0.260 34 E C -0.371 176.202 176.600 -0.045 0.000 1.148 34 E CA 0.145 56.524 56.400 -0.035 0.000 0.976 34 E CB 0.725 30.407 29.700 -0.030 0.000 0.967 34 E HN 0.470 9.250 8.360 -0.031 -0.439 0.454 35 E N 1.746 121.918 120.200 -0.047 0.000 2.652 35 E HA -0.164 nan 4.350 nan 0.000 0.255 35 E C -0.887 175.679 176.600 -0.057 0.000 0.952 35 E CA 1.689 58.055 56.400 -0.057 0.000 0.947 35 E CB 0.065 29.735 29.700 -0.051 0.000 0.912 35 E HN 0.200 8.536 8.360 -0.040 0.000 0.489 36 M N -1.441 118.115 119.600 -0.074 0.000 2.732 36 M HA 0.223 nan 4.480 nan 0.000 0.272 36 M C -1.558 174.684 176.300 -0.096 0.000 1.203 36 M CA -1.264 53.991 55.300 -0.075 0.000 0.841 36 M CB 3.672 36.224 32.600 -0.079 0.000 1.685 36 M HN -0.447 7.790 8.290 -0.088 0.000 0.492 37 S N 1.364 117.016 115.700 -0.080 0.000 2.439 37 S HA 0.123 nan 4.470 nan 0.000 0.282 37 S C -0.050 174.476 174.600 -0.124 0.000 1.170 37 S CA -0.220 57.934 58.200 -0.076 0.000 1.054 37 S CB 0.186 63.366 63.200 -0.034 0.000 0.956 37 S HN 0.047 8.319 8.310 -0.065 0.000 0.490 38 L N 3.846 124.953 121.223 -0.194 0.000 2.330 38 L HA 0.427 nan 4.340 nan 0.000 0.271 38 L C -1.355 175.475 176.870 -0.068 0.000 1.013 38 L CA -3.089 51.589 54.840 -0.269 0.000 0.816 38 L CB 1.497 43.089 42.059 -0.779 0.000 1.287 38 L HN 0.260 8.393 8.230 -0.161 0.000 0.435 39 P HA 0.249 nan 4.420 nan 0.000 0.288 39 P C -0.803 176.632 177.300 0.224 0.000 1.267 39 P CA -0.508 62.654 63.100 0.103 0.000 0.815 39 P CB 0.743 32.478 31.700 0.058 0.000 0.989 40 G N 2.001 110.976 108.800 0.292 0.000 2.384 40 G HA2 -0.221 nan 3.960 nan 0.000 0.204 40 G HA3 -0.221 nan 3.960 nan 0.000 0.204 40 G C -1.897 173.212 174.900 0.349 0.000 1.237 40 G CA -0.674 44.593 45.100 0.278 0.000 1.060 40 G HN -0.080 8.370 8.290 0.267 0.000 0.514 41 R N 2.190 122.816 120.500 0.210 0.000 2.459 41 R HA 0.319 nan 4.340 nan 0.000 0.281 41 R C -0.873 175.406 176.300 -0.036 0.000 1.050 41 R CA -0.596 55.494 56.100 -0.017 0.000 1.055 41 R CB 1.017 31.287 30.300 -0.051 0.000 1.045 41 R HN 0.111 8.512 8.270 0.219 0.000 0.495 42 W N -1.708 119.393 121.300 -0.331 0.000 3.018 42 W HA 0.411 nan 4.660 nan 0.000 0.352 42 W C -2.250 174.095 176.519 -0.290 0.000 1.230 42 W CA -1.967 55.040 57.345 -0.564 0.000 1.162 42 W CB 1.816 30.567 29.460 -1.182 0.000 1.483 42 W HN -0.204 7.461 8.180 -0.858 0.000 0.584 43 K N -1.632 118.840 120.400 0.120 0.000 2.318 43 K HA 0.547 nan 4.320 nan 0.000 0.249 43 K C -2.460 174.325 176.600 0.308 0.000 0.942 43 K CA -3.283 53.060 56.287 0.094 0.000 0.808 43 K CB 1.898 34.413 32.500 0.024 0.000 1.189 43 K HN 0.364 8.570 8.250 0.112 0.111 0.428 44 P HA 0.334 nan 4.420 nan 0.000 0.274 44 P C -1.629 175.746 177.300 0.125 0.000 1.231 44 P CA -0.398 62.842 63.100 0.233 0.000 0.790 44 P CB 0.598 32.419 31.700 0.200 0.000 0.951 45 K N 1.060 121.520 120.400 0.099 0.000 2.548 45 K HA 0.310 nan 4.320 nan 0.000 0.282 45 K C -2.288 174.367 176.600 0.092 0.000 1.006 45 K CA -0.839 55.498 56.287 0.083 0.000 0.892 45 K CB 3.902 36.443 32.500 0.069 0.000 1.499 45 K HN 0.709 9.014 8.250 0.092 0.000 0.433 46 M N 2.538 122.209 119.600 0.119 0.000 2.327 46 M HA 0.707 nan 4.480 nan 0.000 0.298 46 M C -1.482 174.926 176.300 0.180 0.000 1.065 46 M CA -1.087 54.323 55.300 0.183 0.000 0.916 46 M CB 2.882 35.640 32.600 0.262 0.000 1.630 46 M HN -0.046 8.314 8.290 0.117 0.000 0.442 47 I N -0.627 119.983 120.570 0.067 0.000 2.785 47 I HA 0.692 nan 4.170 nan 0.000 0.302 47 I C -1.776 174.009 176.117 -0.553 0.000 1.069 47 I CA -2.200 59.017 61.300 -0.139 0.000 1.045 47 I CB 4.127 42.066 38.000 -0.102 0.000 1.236 47 I HN 0.791 9.047 8.210 0.076 0.000 0.429 48 G N 0.762 109.034 108.800 -0.880 0.000 2.416 48 G HA2 0.739 nan 3.960 nan 0.000 0.329 48 G HA3 0.739 nan 3.960 nan 0.000 0.329 48 G C -1.051 173.519 174.900 -0.551 0.000 1.173 48 G CA -0.896 43.406 45.100 -1.330 0.000 0.929 48 G HN 0.006 7.971 8.290 -0.542 0.000 0.475 49 G N 1.238 109.804 108.800 -0.388 0.000 3.140 49 G HA2 0.541 nan 3.960 nan 0.000 0.271 49 G HA3 0.541 nan 3.960 nan 0.000 0.271 49 G C -0.499 174.323 174.900 -0.130 0.000 1.370 49 G CA -1.865 43.117 45.100 -0.197 0.000 1.014 49 G HN 0.555 8.477 8.290 -0.418 0.117 0.541 50 I N 0.323 120.844 120.570 -0.080 0.000 2.618 50 I HA -0.277 nan 4.170 nan 0.000 0.284 50 I C 0.548 176.646 176.117 -0.032 0.000 1.146 50 I CA 2.201 63.473 61.300 -0.046 0.000 1.425 50 I CB -0.142 37.836 38.000 -0.038 0.000 1.383 50 I HN 0.341 8.504 8.210 -0.079 0.000 0.562 51 G N 6.208 115.002 108.800 -0.009 0.000 2.254 51 G HA2 -0.245 nan 3.960 nan 0.000 0.225 51 G HA3 -0.245 nan 3.960 nan 0.000 0.225 51 G C -0.931 173.989 174.900 0.034 0.000 1.003 51 G CA -0.749 44.355 45.100 0.007 0.000 0.622 51 G HN 0.633 8.922 8.290 -0.002 0.000 0.507 52 G N -0.690 108.129 108.800 0.032 0.000 2.260 52 G HA2 -0.077 nan 3.960 nan 0.000 0.250 52 G HA3 -0.077 nan 3.960 nan 0.000 0.250 52 G C -3.042 171.906 174.900 0.080 0.000 1.340 52 G CA -0.334 44.849 45.100 0.139 0.000 1.056 52 G HN -0.545 7.557 8.290 -0.023 0.175 0.471 53 F N 0.554 120.503 119.950 -0.002 0.000 2.538 53 F HA 0.884 nan 4.527 nan 0.000 0.325 53 F C -0.289 175.510 175.800 -0.002 0.000 1.066 53 F CA -1.861 56.139 58.000 -0.001 0.000 0.946 53 F CB 3.495 42.495 39.000 0.001 0.000 1.199 53 F HN -0.230 8.262 8.300 0.319 0.000 0.473 54 I N -2.670 117.969 120.570 0.115 0.000 2.785 54 I HA 0.580 nan 4.170 nan 0.000 0.302 54 I C -2.250 173.928 176.117 0.102 0.000 1.069 54 I CA -1.871 59.483 61.300 0.090 0.000 1.045 54 I CB 4.093 42.107 38.000 0.024 0.000 1.236 54 I HN 0.971 9.193 8.210 0.020 0.000 0.429 55 K N 3.162 123.607 120.400 0.075 0.000 2.172 55 K HA 0.552 nan 4.320 nan 0.000 0.276 55 K C -2.105 174.508 176.600 0.022 0.000 1.013 55 K CA -0.781 55.544 56.287 0.063 0.000 0.913 55 K CB 1.691 34.225 32.500 0.057 0.000 1.055 55 K HN -0.053 8.232 8.250 0.058 0.000 0.461 56 V N 5.046 124.972 119.914 0.019 0.000 3.159 56 V HA 0.581 nan 4.120 nan 0.000 0.308 56 V C -2.122 173.952 176.094 -0.032 0.000 1.190 56 V CA -1.926 60.365 62.300 -0.015 0.000 1.037 56 V CB 5.376 37.203 31.823 0.007 0.000 1.060 56 V HN 0.994 9.098 8.190 0.045 0.112 0.437 57 R N 0.557 120.996 120.500 -0.101 0.000 2.294 57 R HA 0.569 nan 4.340 nan 0.000 0.319 57 R C -1.730 174.554 176.300 -0.028 0.000 0.984 57 R CA -1.635 54.374 56.100 -0.150 0.000 0.861 57 R CB 1.645 31.578 30.300 -0.611 0.000 1.104 57 R HN 0.707 8.923 8.270 -0.089 0.000 0.451 58 Q N 5.088 124.900 119.800 0.020 0.000 2.279 58 Q HA 0.371 nan 4.340 nan 0.000 0.256 58 Q C -1.440 174.547 176.000 -0.023 0.000 0.937 58 Q CA -0.543 55.292 55.803 0.055 0.000 0.933 58 Q CB 2.030 30.806 28.738 0.063 0.000 1.189 58 Q HN 0.915 9.119 8.270 0.080 0.114 0.417 59 Y N 6.816 127.186 120.300 0.116 0.000 2.364 59 Y HA 0.259 nan 4.550 nan 0.000 0.340 59 Y C -1.525 174.421 175.900 0.078 0.000 0.975 59 Y CA -1.069 57.105 58.100 0.124 0.000 1.089 59 Y CB 2.622 41.141 38.460 0.098 0.000 1.192 59 Y HN 0.852 9.345 8.280 0.355 0.000 0.454 60 D N 1.263 121.790 120.400 0.211 0.000 2.326 60 D HA 0.172 nan 4.640 nan 0.000 0.251 60 D C 0.144 176.517 176.300 0.122 0.000 1.023 60 D CA -1.114 52.965 54.000 0.132 0.000 0.966 60 D CB 1.100 41.950 40.800 0.084 0.000 1.156 60 D HN 0.344 8.842 8.370 0.213 0.000 0.494 61 Q N -3.616 116.234 119.800 0.084 0.000 2.453 61 Q HA -0.423 nan 4.340 nan 0.000 0.294 61 Q C -0.856 175.182 176.000 0.064 0.000 1.295 61 Q CA 1.242 57.084 55.803 0.065 0.000 0.853 61 Q CB -1.240 27.532 28.738 0.057 0.000 1.193 61 Q HN 0.532 8.847 8.270 0.074 0.000 0.461 62 I N -0.375 120.233 120.570 0.064 0.000 2.342 62 I HA 0.011 nan 4.170 nan 0.000 0.291 62 I C -0.679 175.451 176.117 0.022 0.000 1.010 62 I CA -1.918 59.404 61.300 0.037 0.000 1.308 62 I CB 0.010 38.022 38.000 0.021 0.000 1.400 62 I HN 0.429 8.574 8.210 0.071 0.107 0.488 63 L N 8.390 129.621 121.223 0.013 0.000 2.367 63 L HA 0.326 nan 4.340 nan 0.000 0.275 63 L C -1.848 175.024 176.870 0.003 0.000 1.129 63 L CA 0.435 55.281 54.840 0.011 0.000 0.839 63 L CB 0.652 42.717 42.059 0.010 0.000 1.133 63 L HN 0.371 8.608 8.230 0.011 0.000 0.453 64 I N 5.411 125.986 120.570 0.009 0.000 2.689 64 I HA 0.456 nan 4.170 nan 0.000 0.299 64 I C -1.853 174.275 176.117 0.018 0.000 1.059 64 I CA -1.171 60.133 61.300 0.006 0.000 1.055 64 I CB 3.762 41.764 38.000 0.003 0.000 1.243 64 I HN 0.970 9.080 8.210 0.016 0.109 0.425 65 E N 4.233 124.444 120.200 0.019 0.000 2.145 65 E HA 0.689 nan 4.350 nan 0.000 0.270 65 E C -1.189 175.436 176.600 0.042 0.000 0.906 65 E CA -1.218 55.204 56.400 0.037 0.000 0.761 65 E CB 2.175 31.892 29.700 0.028 0.000 1.116 65 E HN 0.504 8.870 8.360 0.010 0.000 0.408 66 I N 3.733 124.344 120.570 0.068 0.000 2.410 66 I HA 0.414 nan 4.170 nan 0.000 0.286 66 I C -0.114 176.065 176.117 0.103 0.000 1.009 66 I CA -1.124 60.205 61.300 0.048 0.000 1.111 66 I CB 1.217 39.220 38.000 0.006 0.000 1.262 66 I HN 0.794 8.957 8.210 0.103 0.109 0.443 67 C N 9.210 128.562 119.300 0.088 0.000 0.168 67 C HA -0.299 nan 4.460 nan 0.000 0.017 67 C C -0.153 174.942 174.990 0.175 0.000 0.171 67 C CA 2.562 61.667 59.018 0.146 0.000 0.499 67 C CB -0.659 27.193 27.740 0.186 0.000 3.212 67 C HN 0.749 9.011 8.230 0.052 0.000 1.118 68 G N 1.385 110.310 108.800 0.207 0.000 3.591 68 G HA2 0.117 nan 3.960 nan 0.000 0.282 68 G HA3 0.117 nan 3.960 nan 0.000 0.282 68 G C -1.503 173.333 174.900 -0.107 0.000 1.238 68 G CA -0.247 44.851 45.100 -0.003 0.000 0.993 68 G HN 0.218 8.711 8.290 0.339 0.000 0.542 69 H N 0.748 119.819 119.070 0.001 0.000 2.489 69 H HA 0.231 nan 4.556 nan 0.000 0.343 69 H C -1.101 174.228 175.328 0.001 0.000 1.086 69 H CA -1.050 54.999 56.048 0.002 0.000 1.198 69 H CB 2.861 32.624 29.762 0.002 0.000 1.490 69 H HN -0.274 8.010 8.280 0.316 0.184 0.504 70 K N 3.159 123.620 120.400 0.101 0.000 2.110 70 K HA 0.649 nan 4.320 nan 0.000 0.263 70 K C -1.499 175.137 176.600 0.060 0.000 0.975 70 K CA -0.668 55.656 56.287 0.062 0.000 0.895 70 K CB 1.791 34.310 32.500 0.033 0.000 1.060 70 K HN 0.467 8.766 8.250 0.081 0.000 0.448 71 A N 2.755 125.600 122.820 0.043 0.000 2.556 71 A HA 0.771 nan 4.320 nan 0.000 0.294 71 A C -2.416 175.183 177.584 0.026 0.000 1.091 71 A CA -1.090 50.967 52.037 0.034 0.000 0.704 71 A CB 3.863 22.880 19.000 0.029 0.000 1.300 71 A HN 1.045 9.216 8.150 0.036 0.000 0.406 72 I N -0.367 120.218 120.570 0.025 0.000 2.608 72 I HA 0.530 nan 4.170 nan 0.000 0.295 72 I C -1.007 175.127 176.117 0.028 0.000 1.049 72 I CA -1.221 60.094 61.300 0.026 0.000 1.063 72 I CB 3.723 41.739 38.000 0.026 0.000 1.248 72 I HN 0.531 9.141 8.210 0.025 -0.385 0.424 73 G N 4.469 113.290 108.800 0.034 0.000 2.341 73 G HA2 0.150 nan 3.960 nan 0.000 0.299 73 G HA3 0.150 nan 3.960 nan 0.000 0.299 73 G C -2.556 172.376 174.900 0.053 0.000 1.274 73 G CA 0.183 45.305 45.100 0.038 0.000 0.853 73 G HN 0.241 8.444 8.290 0.035 0.108 0.493 74 T N 2.371 116.959 114.554 0.056 0.000 2.869 74 T HA 0.572 nan 4.350 nan 0.000 0.295 74 T C -0.479 174.267 174.700 0.076 0.000 0.987 74 T CA 1.140 63.287 62.100 0.079 0.000 1.109 74 T CB 0.392 69.299 68.868 0.065 0.000 0.932 74 T HN 0.141 8.408 8.240 0.044 0.000 0.518 75 V N 1.931 121.911 119.914 0.110 0.000 2.769 75 V HA 0.976 nan 4.120 nan 0.000 0.312 75 V C -1.866 174.312 176.094 0.141 0.000 1.061 75 V CA -2.608 59.745 62.300 0.088 0.000 0.931 75 V CB 3.002 34.850 31.823 0.042 0.000 1.010 75 V HN 0.615 8.904 8.190 0.165 0.000 0.433 76 L N 4.809 126.086 121.223 0.090 0.000 2.295 76 L HA 0.755 nan 4.340 nan 0.000 0.285 76 L C -1.095 175.816 176.870 0.068 0.000 1.035 76 L CA -1.519 53.375 54.840 0.090 0.000 0.806 76 L CB 0.959 43.044 42.059 0.043 0.000 1.214 76 L HN 0.309 8.571 8.230 0.053 0.000 0.426 77 V N 3.660 123.625 119.914 0.086 0.000 2.581 77 V HA 0.791 nan 4.120 nan 0.000 0.303 77 V C -1.166 174.915 176.094 -0.022 0.000 1.041 77 V CA -1.777 60.535 62.300 0.021 0.000 0.907 77 V CB 2.164 34.008 31.823 0.035 0.000 0.994 77 V HN 0.781 8.937 8.190 0.122 0.107 0.442 78 G N 2.000 110.779 108.800 -0.036 0.000 2.342 78 G HA2 0.354 nan 3.960 nan 0.000 0.297 78 G HA3 0.354 nan 3.960 nan 0.000 0.297 78 G C -3.586 171.293 174.900 -0.035 0.000 1.313 78 G CA 0.754 45.828 45.100 -0.043 0.000 0.830 78 G HN 0.930 9.098 8.290 -0.034 0.101 0.506 79 P HA 0.118 nan 4.420 nan 0.000 0.230 79 P C -1.540 175.748 177.300 -0.020 0.000 1.791 79 P CA -0.722 62.365 63.100 -0.023 0.000 1.020 79 P CB -1.572 30.119 31.700 -0.016 0.000 1.977 80 T N 3.017 117.557 114.554 -0.024 0.000 2.909 80 T HA 0.349 nan 4.350 nan 0.000 0.286 80 T C -0.598 174.089 174.700 -0.022 0.000 1.002 80 T CA -3.448 58.638 62.100 -0.024 0.000 1.074 80 T CB 0.983 69.835 68.868 -0.027 0.000 0.984 80 T HN -0.266 7.906 8.240 -0.026 0.052 0.495 81 P HA 0.029 nan 4.420 nan 0.000 0.223 81 P C -1.492 175.797 177.300 -0.018 0.000 1.151 81 P CA 1.008 64.098 63.100 -0.018 0.000 0.787 81 P CB 0.150 31.840 31.700 -0.016 0.000 0.788 82 V N -5.827 114.074 119.914 -0.021 0.000 3.049 82 V HA 0.256 nan 4.120 nan 0.000 0.309 82 V C -2.203 173.877 176.094 -0.022 0.000 1.148 82 V CA -2.406 59.882 62.300 -0.020 0.000 0.990 82 V CB 3.482 35.294 31.823 -0.019 0.000 1.039 82 V HN -0.718 7.426 8.190 -0.023 0.032 0.430 83 N N 1.866 120.553 118.700 -0.021 0.000 2.472 83 N HA 0.531 nan 4.740 nan 0.000 0.277 83 N C -0.957 174.540 175.510 -0.022 0.000 1.081 83 N CA 0.213 53.249 53.050 -0.022 0.000 0.973 83 N CB 0.987 39.461 38.487 -0.022 0.000 1.105 83 N HN 0.227 8.595 8.380 -0.019 0.000 0.470 84 V N -0.905 118.996 119.914 -0.022 0.000 2.656 84 V HA 0.862 nan 4.120 nan 0.000 0.307 84 V C -1.315 174.767 176.094 -0.021 0.000 1.051 84 V CA -2.236 60.050 62.300 -0.023 0.000 0.893 84 V CB 2.614 34.421 31.823 -0.027 0.000 0.999 84 V HN 0.831 9.008 8.190 -0.022 0.000 0.426 85 I N 4.362 124.919 120.570 -0.021 0.000 2.304 85 I HA 0.550 nan 4.170 nan 0.000 0.291 85 I C -0.398 175.707 176.117 -0.021 0.000 1.018 85 I CA -2.166 59.122 61.300 -0.020 0.000 1.260 85 I CB -0.923 37.063 38.000 -0.022 0.000 1.390 85 I HN 0.885 9.081 8.210 -0.023 0.000 0.475 86 G N 4.805 113.595 108.800 -0.017 0.000 2.613 86 G HA2 0.608 nan 3.960 nan 0.000 0.303 86 G HA3 0.608 nan 3.960 nan 0.000 0.303 86 G C 0.325 175.216 174.900 -0.014 0.000 1.312 86 G CA -1.660 43.430 45.100 -0.017 0.000 1.036 86 G HN -0.100 8.183 8.290 -0.013 0.000 0.513 87 R N 0.155 120.648 120.500 -0.013 0.000 2.152 87 R HA -0.449 nan 4.340 nan 0.000 0.232 87 R C 2.554 178.851 176.300 -0.006 0.000 1.117 87 R CA 3.868 59.962 56.100 -0.010 0.000 0.981 87 R CB -0.136 30.159 30.300 -0.008 0.000 0.870 87 R HN 0.749 8.905 8.270 -0.014 0.106 0.451 88 N N 0.172 118.871 118.700 -0.002 0.000 2.258 88 N HA -0.279 nan 4.740 nan 0.000 0.187 88 N C 1.201 176.713 175.510 0.003 0.000 1.012 88 N CA 3.012 56.064 53.050 0.003 0.000 0.870 88 N CB -0.500 37.993 38.487 0.009 0.000 0.977 88 N HN 0.042 8.407 8.380 -0.003 0.013 0.434 89 L N -2.028 119.193 121.223 -0.002 0.000 2.470 89 L HA 0.175 nan 4.340 nan 0.000 0.219 89 L C 1.316 178.177 176.870 -0.015 0.000 1.071 89 L CA 0.823 55.660 54.840 -0.004 0.000 0.850 89 L CB 0.450 42.507 42.059 -0.004 0.000 1.040 89 L HN -0.349 7.747 8.230 -0.005 0.131 0.475 90 L N 0.148 121.359 121.223 -0.019 0.000 2.083 90 L HA -0.393 nan 4.340 nan 0.000 0.209 90 L C 1.900 178.755 176.870 -0.025 0.000 1.083 90 L CA 3.200 58.023 54.840 -0.029 0.000 0.752 90 L CB -1.138 40.906 42.059 -0.025 0.000 0.899 90 L HN 0.191 8.350 8.230 -0.016 0.062 0.433 91 T N -3.349 111.197 114.554 -0.013 0.000 2.867 91 T HA -0.313 nan 4.350 nan 0.000 0.268 91 T C 2.932 177.629 174.700 -0.005 0.000 1.057 91 T CA 3.649 65.745 62.100 -0.008 0.000 1.136 91 T CB -0.514 68.353 68.868 -0.002 0.000 0.874 91 T HN 0.233 8.468 8.240 -0.010 0.000 0.466 92 Q N 2.174 121.972 119.800 -0.002 0.000 2.124 92 Q HA -0.211 nan 4.340 nan 0.000 0.202 92 Q C 1.663 177.668 176.000 0.009 0.000 0.977 92 Q CA 2.929 58.737 55.803 0.008 0.000 0.850 92 Q CB -0.089 28.657 28.738 0.013 0.000 0.901 92 Q HN 0.146 8.324 8.270 -0.004 0.090 0.429 93 I N -9.663 110.894 120.570 -0.022 0.000 3.810 93 I HA 0.091 nan 4.170 nan 0.000 0.322 93 I C 0.215 176.295 176.117 -0.062 0.000 1.288 93 I CA -0.615 60.651 61.300 -0.057 0.000 1.143 93 I CB -0.263 37.623 38.000 -0.190 0.000 1.012 93 I HN -0.719 7.472 8.210 -0.032 0.000 0.423 94 G N 0.032 108.816 108.800 -0.027 0.000 2.147 94 G HA2 -0.356 nan 3.960 nan 0.000 0.244 94 G HA3 -0.356 nan 3.960 nan 0.000 0.244 94 G C -0.274 174.609 174.900 -0.029 0.000 1.005 94 G CA 0.240 45.330 45.100 -0.016 0.000 0.713 94 G HN -0.491 7.590 8.290 -0.017 0.198 0.515 95 C N -0.537 118.737 119.300 -0.044 0.000 2.632 95 C HA 0.151 nan 4.460 nan 0.000 0.415 95 C C 0.531 175.510 174.990 -0.019 0.000 1.332 95 C CA 0.769 59.762 59.018 -0.040 0.000 1.874 95 C CB -0.637 27.072 27.740 -0.052 0.000 2.596 95 C HN -0.345 7.857 8.230 -0.046 0.000 0.590 96 T N 6.190 120.738 114.554 -0.011 0.000 2.932 96 T HA 0.274 nan 4.350 nan 0.000 0.289 96 T C -0.987 173.721 174.700 0.013 0.000 1.039 96 T CA -1.074 61.026 62.100 0.001 0.000 1.024 96 T CB 1.501 70.368 68.868 -0.001 0.000 1.090 96 T HN 0.294 8.526 8.240 -0.012 0.000 0.496 97 L N 0.957 122.198 121.223 0.030 0.000 2.317 97 L HA 0.370 nan 4.340 nan 0.000 0.281 97 L C -0.480 176.440 176.870 0.084 0.000 1.024 97 L CA -0.681 54.198 54.840 0.065 0.000 0.810 97 L CB 1.719 43.831 42.059 0.087 0.000 1.240 97 L HN 0.144 8.390 8.230 0.027 0.000 0.427 98 N N 3.408 122.176 118.700 0.114 0.000 2.430 98 N HA 0.282 nan 4.740 nan 0.000 0.290 98 N C -1.604 174.032 175.510 0.210 0.000 1.063 98 N CA 0.252 53.351 53.050 0.083 0.000 0.883 98 N CB 2.127 40.636 38.487 0.037 0.000 1.465 98 N HN 0.209 8.656 8.380 0.112 0.000 0.493 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 8.164 8.300 -0.227 0.000 0.574