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 1wf4_1_r DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.601 176.600 0.002 0.000 0.988 5 K CA 0.000 56.293 56.287 0.010 0.000 0.838 5 K CB 0.000 32.505 32.500 0.008 0.000 1.064 6 T N -2.825 111.729 114.554 -0.000 0.000 2.893 6 T HA 0.670 5.020 4.350 -0.000 0.000 0.281 6 T C -0.056 174.627 174.700 -0.029 0.000 1.027 6 T CA -0.681 61.412 62.100 -0.012 0.000 0.953 6 T CB 1.887 70.750 68.868 -0.009 0.000 1.434 6 T HN -0.091 nan 8.240 nan 0.000 0.597 7 V N 1.008 120.899 119.914 -0.038 0.000 2.569 7 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 7 V C -0.950 175.103 176.094 -0.068 0.000 1.044 7 V CA -0.872 61.394 62.300 -0.056 0.000 0.874 7 V CB 1.334 33.132 31.823 -0.043 0.000 1.002 7 V HN 0.761 nan 8.190 nan 0.000 0.424 8 I N 4.761 125.269 120.570 -0.103 0.000 2.441 8 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 8 I C 0.580 176.644 176.117 -0.087 0.000 1.049 8 I CA 0.188 61.423 61.300 -0.107 0.000 1.381 8 I CB 0.612 38.509 38.000 -0.172 0.000 1.409 8 I HN 0.450 nan 8.210 nan 0.000 0.523 9 K N 7.574 127.935 120.400 -0.065 0.000 2.499 9 K HA 0.353 4.673 4.320 -0.000 0.000 0.215 9 K C -2.282 174.289 176.600 -0.049 0.000 1.041 9 K CA -1.516 54.739 56.287 -0.053 0.000 1.031 9 K CB 0.628 33.104 32.500 -0.039 0.000 1.479 9 K HN 0.405 nan 8.250 nan 0.000 0.518 10 P HA 0.007 nan 4.420 nan 0.000 0.271 10 P C -0.268 177.009 177.300 -0.038 0.000 1.238 10 P CA -0.290 62.780 63.100 -0.050 0.000 0.794 10 P CB 0.835 32.500 31.700 -0.059 0.000 0.959 11 L N -0.409 120.794 121.223 -0.033 0.000 2.818 11 L HA 0.458 4.798 4.340 -0.000 0.000 0.230 11 L C 1.626 178.482 176.870 -0.024 0.000 2.013 11 L CA -0.056 54.769 54.840 -0.025 0.000 2.420 11 L CB -1.047 40.999 42.059 -0.020 0.000 2.612 11 L HN 0.505 nan 8.230 nan 0.000 0.595 12 G N 1.068 109.857 108.800 -0.018 0.000 2.451 12 G HA2 0.144 4.104 3.960 -0.000 0.000 0.287 12 G HA3 0.144 4.104 3.960 -0.000 0.000 0.287 12 G C 0.304 175.193 174.900 -0.018 0.000 0.617 12 G CA 1.234 46.324 45.100 -0.016 0.000 2.108 12 G HN 0.840 nan 8.290 nan 0.000 0.531 13 D N -0.585 119.802 120.400 -0.021 0.000 2.839 13 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 13 D C 0.386 176.667 176.300 -0.032 0.000 0.988 13 D CA 0.946 54.931 54.000 -0.024 0.000 1.009 13 D CB -1.608 39.182 40.800 -0.017 0.000 1.067 13 D HN 0.593 nan 8.370 nan 0.000 0.444 14 R N 0.304 120.782 120.500 -0.036 0.000 2.438 14 R HA 0.563 4.903 4.340 -0.000 0.000 0.287 14 R C 0.778 177.042 176.300 -0.060 0.000 1.077 14 R CA 0.091 56.162 56.100 -0.048 0.000 1.034 14 R CB 1.484 31.758 30.300 -0.044 0.000 0.993 14 R HN 0.247 nan 8.270 nan 0.000 0.459 15 V N -0.524 119.343 119.914 -0.079 0.000 3.166 15 V HA 0.677 4.797 4.120 -0.000 0.000 0.317 15 V C -0.399 175.630 176.094 -0.107 0.000 1.136 15 V CA -0.908 61.339 62.300 -0.089 0.000 1.035 15 V CB 2.184 33.951 31.823 -0.093 0.000 1.110 15 V HN 0.379 nan 8.190 nan 0.000 0.450 16 V N 1.893 121.741 119.914 -0.110 0.000 2.357 16 V HA 0.447 4.567 4.120 -0.000 0.000 0.281 16 V C -0.245 175.796 176.094 -0.088 0.000 1.015 16 V CA -0.237 61.993 62.300 -0.115 0.000 0.827 16 V CB 1.380 33.104 31.823 -0.164 0.000 1.018 16 V HN 0.787 nan 8.190 nan 0.000 0.432 17 V N 4.304 124.169 119.914 -0.081 0.000 2.716 17 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 17 V C 0.133 176.292 176.094 0.108 0.000 1.053 17 V CA -0.905 61.371 62.300 -0.040 0.000 0.984 17 V CB 2.102 33.806 31.823 -0.198 0.000 1.021 17 V HN 0.556 nan 8.190 nan 0.000 0.467 18 K N 3.576 124.065 120.400 0.149 0.000 2.530 18 K HA 0.396 4.716 4.320 -0.000 0.000 0.230 18 K C 0.094 176.754 176.600 0.099 0.000 1.002 18 K CA -0.535 55.854 56.287 0.171 0.000 1.014 18 K CB 0.451 33.089 32.500 0.230 0.000 1.286 18 K HN 0.640 nan 8.250 nan 0.000 0.480 19 R N 1.899 122.460 120.500 0.102 0.000 2.595 19 R HA -0.062 4.278 4.340 -0.000 0.000 0.269 19 R C 0.244 176.587 176.300 0.073 0.000 0.977 19 R CA 0.842 57.018 56.100 0.125 0.000 1.093 19 R CB 0.139 30.504 30.300 0.108 0.000 0.904 19 R HN 0.456 nan 8.270 nan 0.000 0.425 20 I N 2.342 122.954 120.570 0.069 0.000 2.410 20 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 20 I C 0.269 176.398 176.117 0.020 0.000 1.009 20 I CA -0.963 60.360 61.300 0.038 0.000 1.111 20 I CB 1.651 39.675 38.000 0.040 0.000 1.262 20 I HN 0.581 nan 8.210 nan 0.000 0.443 21 E N 5.358 125.564 120.200 0.010 0.000 2.360 21 E HA 0.143 4.493 4.350 -0.000 0.000 0.269 21 E C -0.589 176.010 176.600 -0.001 0.000 1.022 21 E CA -0.341 56.060 56.400 0.002 0.000 0.887 21 E CB 0.848 30.547 29.700 -0.002 0.000 0.990 21 E HN 0.453 nan 8.360 nan 0.000 0.426 22 E N 2.225 122.422 120.200 -0.006 0.000 2.408 22 E HA 0.057 4.407 4.350 -0.000 0.000 0.259 22 E C -0.271 176.326 176.600 -0.005 0.000 1.110 22 E CA -0.117 56.279 56.400 -0.007 0.000 0.929 22 E CB 0.322 30.015 29.700 -0.012 0.000 0.971 22 E HN 0.427 nan 8.360 nan 0.000 0.438 23 E N 2.926 123.123 120.200 -0.004 0.000 2.459 23 E HA -0.083 4.267 4.350 -0.000 0.000 0.264 23 E C -1.303 175.295 176.600 -0.004 0.000 1.055 23 E CA -0.679 55.719 56.400 -0.003 0.000 0.957 23 E CB 0.130 29.828 29.700 -0.003 0.000 0.952 23 E HN 0.447 nan 8.360 nan 0.000 0.448 24 P HA -0.164 nan 4.420 nan 0.000 0.216 24 P C -0.188 177.110 177.300 -0.003 0.000 1.150 24 P CA 1.584 64.682 63.100 -0.003 0.000 0.837 24 P CB 0.401 32.100 31.700 -0.003 0.000 0.786 25 K N -0.620 119.778 120.400 -0.003 0.000 2.288 25 K HA 0.419 4.739 4.320 -0.000 0.000 0.234 25 K C 0.908 177.506 176.600 -0.004 0.000 1.037 25 K CA -0.574 55.711 56.287 -0.003 0.000 0.914 25 K CB 0.896 33.394 32.500 -0.003 0.000 1.197 25 K HN 0.024 nan 8.250 nan 0.000 0.471 26 T N -2.657 111.895 114.554 -0.004 0.000 2.855 26 T HA 0.175 4.525 4.350 -0.000 0.000 0.275 26 T C 0.960 175.658 174.700 -0.004 0.000 1.022 26 T CA -0.712 61.385 62.100 -0.004 0.000 0.977 26 T CB 0.535 69.400 68.868 -0.005 0.000 1.559 26 T HN 0.654 nan 8.240 nan 0.000 0.600 27 K N -0.507 119.890 120.400 -0.004 0.000 2.439 27 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 27 K C 1.649 178.248 176.600 -0.003 0.000 1.041 27 K CA 0.970 57.255 56.287 -0.003 0.000 0.970 27 K CB -0.372 32.126 32.500 -0.003 0.000 0.773 27 K HN 0.629 nan 8.250 nan 0.000 0.479 28 G N 0.139 108.938 108.800 -0.003 0.000 3.044 28 G HA2 0.288 4.248 3.960 -0.000 0.000 0.223 28 G HA3 0.288 4.248 3.960 -0.000 0.000 0.223 28 G C 0.835 175.734 174.900 -0.002 0.000 1.123 28 G CA 0.010 45.109 45.100 -0.002 0.000 0.765 28 G HN 0.469 nan 8.290 nan 0.000 0.546 29 G N 0.262 109.061 108.800 -0.002 0.000 2.157 29 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 29 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 29 G C 0.351 175.249 174.900 -0.002 0.000 0.982 29 G CA -0.030 45.069 45.100 -0.002 0.000 0.650 29 G HN 0.438 nan 8.290 nan 0.000 0.527 30 I N 2.235 122.804 120.570 -0.003 0.000 2.372 30 I HA 0.176 4.346 4.170 -0.000 0.000 0.298 30 I C 1.004 177.120 176.117 -0.003 0.000 1.137 30 I CA -0.454 60.845 61.300 -0.003 0.000 1.314 30 I CB 0.863 38.861 38.000 -0.003 0.000 1.444 30 I HN -0.099 nan 8.210 nan 0.000 0.541 31 V N 8.153 128.065 119.914 -0.003 0.000 2.434 31 V HA -0.035 4.085 4.120 -0.000 0.000 0.281 31 V C 0.664 176.757 176.094 -0.003 0.000 1.005 31 V CA 0.230 62.528 62.300 -0.003 0.000 1.089 31 V CB -0.053 31.768 31.823 -0.002 0.000 0.978 31 V HN 0.489 nan 8.190 nan 0.000 0.474 32 L N 8.541 129.762 121.223 -0.004 0.000 2.436 32 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 32 L C -1.552 175.316 176.870 -0.004 0.000 1.168 32 L CA -1.452 53.386 54.840 -0.004 0.000 0.815 32 L CB 1.249 43.305 42.059 -0.005 0.000 1.109 32 L HN 0.479 nan 8.230 nan 0.000 0.462 33 P HA 0.082 nan 4.420 nan 0.000 0.282 33 P C -0.707 176.591 177.300 -0.003 0.000 1.249 33 P CA -0.470 62.628 63.100 -0.003 0.000 0.806 33 P CB 0.857 32.556 31.700 -0.003 0.000 0.984 34 D N 1.292 121.690 120.400 -0.003 0.000 2.400 34 D HA -0.039 4.601 4.640 -0.000 0.000 0.242 34 D C 0.550 176.849 176.300 -0.002 0.000 1.077 34 D CA 1.002 55.000 54.000 -0.003 0.000 0.943 34 D CB -0.056 40.742 40.800 -0.003 0.000 0.882 34 D HN 0.419 nan 8.370 nan 0.000 0.529 35 T N -0.763 113.789 114.554 -0.002 0.000 2.955 35 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 35 T C 1.884 176.583 174.700 -0.002 0.000 1.002 35 T CA 0.179 62.278 62.100 -0.002 0.000 0.970 35 T CB 0.751 69.618 68.868 -0.001 0.000 1.091 35 T HN 0.144 nan 8.240 nan 0.000 0.495 36 A N 2.351 125.169 122.820 -0.003 0.000 1.903 36 A HA 0.145 4.465 4.320 -0.000 0.000 0.213 36 A C 1.206 178.787 177.584 -0.005 0.000 1.185 36 A CA 0.380 52.414 52.037 -0.004 0.000 0.628 36 A CB -0.278 18.720 19.000 -0.004 0.000 0.830 36 A HN 0.547 nan 8.150 nan 0.000 0.446 37 K N 1.964 122.360 120.400 -0.006 0.000 2.297 37 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 37 K C -0.289 176.307 176.600 -0.007 0.000 1.053 37 K CA -0.341 55.941 56.287 -0.008 0.000 0.940 37 K CB 0.729 33.224 32.500 -0.008 0.000 1.019 37 K HN 0.622 nan 8.250 nan 0.000 0.475 38 E N 3.282 123.477 120.200 -0.010 0.000 2.790 38 E HA 0.202 4.552 4.350 -0.000 0.000 0.256 38 E C -0.752 175.840 176.600 -0.013 0.000 1.246 38 E CA -1.115 55.280 56.400 -0.008 0.000 1.041 38 E CB 0.645 30.341 29.700 -0.007 0.000 1.272 38 E HN 0.395 nan 8.360 nan 0.000 0.603 39 K N 1.717 122.112 120.400 -0.009 0.000 2.451 39 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 39 K C -1.976 174.596 176.600 -0.047 0.000 1.020 39 K CA -1.233 55.047 56.287 -0.011 0.000 1.008 39 K CB 0.073 32.580 32.500 0.011 0.000 0.917 39 K HN 0.405 nan 8.250 nan 0.000 0.478 40 P HA -0.054 nan 4.420 nan 0.000 0.269 40 P C -0.685 176.478 177.300 -0.229 0.000 1.215 40 P CA 0.156 63.205 63.100 -0.086 0.000 0.780 40 P CB 0.610 32.295 31.700 -0.024 0.000 0.898 41 Q N 0.434 120.028 119.800 -0.343 0.000 2.188 41 Q HA 0.166 4.506 4.340 -0.000 0.000 0.212 41 Q C 0.195 175.836 176.000 -0.599 0.000 0.846 41 Q CA 0.046 55.382 55.803 -0.778 0.000 0.989 41 Q CB 0.425 28.849 28.738 -0.524 0.000 1.114 41 Q HN 0.436 nan 8.270 nan 0.000 0.488 42 K N -0.094 120.213 120.400 -0.155 0.000 2.352 42 K HA 0.836 5.156 4.320 -0.000 0.000 0.240 42 K C -0.261 176.494 176.600 0.257 0.000 1.017 42 K CA -0.869 55.476 56.287 0.096 0.000 0.851 42 K CB 2.149 34.668 32.500 0.031 0.000 1.261 42 K HN 0.077 nan 8.250 nan 0.000 0.451 43 G N 0.827 109.756 108.800 0.215 0.000 2.340 43 G HA2 0.121 4.081 3.960 -0.000 0.000 0.300 43 G HA3 0.121 4.081 3.960 -0.000 0.000 0.300 43 G C -1.836 173.126 174.900 0.104 0.000 1.488 43 G CA -0.957 44.240 45.100 0.161 0.000 0.878 43 G HN 0.314 nan 8.290 nan 0.000 0.618 44 K N 0.303 120.748 120.400 0.075 0.000 2.156 44 K HA 0.565 4.885 4.320 -0.000 0.000 0.271 44 K C 0.236 176.854 176.600 0.030 0.000 0.995 44 K CA -0.666 55.650 56.287 0.049 0.000 0.890 44 K CB 2.278 34.805 32.500 0.046 0.000 1.073 44 K HN 0.309 nan 8.250 nan 0.000 0.454 45 V N 4.704 124.621 119.914 0.004 0.000 2.637 45 V HA -0.002 4.118 4.120 -0.000 0.000 0.296 45 V C 1.025 177.103 176.094 -0.026 0.000 1.046 45 V CA 0.128 62.414 62.300 -0.024 0.000 1.066 45 V CB 0.653 32.457 31.823 -0.031 0.000 0.968 45 V HN 0.708 nan 8.190 nan 0.000 0.483 46 I N 2.770 123.307 120.570 -0.055 0.000 4.240 46 I HA 0.447 4.617 4.170 -0.000 0.000 0.331 46 I C 0.731 176.788 176.117 -0.100 0.000 1.381 46 I CA 0.396 61.650 61.300 -0.076 0.000 1.136 46 I CB 0.192 38.122 38.000 -0.117 0.000 1.137 46 I HN 0.703 nan 8.210 nan 0.000 0.411 47 A N 1.467 124.230 122.820 -0.095 0.000 2.483 47 A HA 0.531 4.851 4.320 -0.000 0.000 0.298 47 A C -0.448 177.092 177.584 -0.075 0.000 1.052 47 A CA -0.486 51.498 52.037 -0.089 0.000 0.978 47 A CB -0.054 18.875 19.000 -0.118 0.000 1.506 47 A HN -0.093 nan 8.150 nan 0.000 0.388 48 V N 0.799 120.679 119.914 -0.057 0.000 2.953 48 V HA 0.885 5.005 4.120 -0.000 0.000 0.304 48 V C 1.014 177.081 176.094 -0.045 0.000 1.073 48 V CA 0.202 62.473 62.300 -0.048 0.000 1.064 48 V CB 1.163 32.964 31.823 -0.037 0.000 1.047 48 V HN 1.249 nan 8.190 nan 0.000 0.478 49 G N 0.664 109.440 108.800 -0.041 0.000 3.016 49 G HA2 0.544 4.504 3.960 -0.000 0.000 0.270 49 G HA3 0.544 4.504 3.960 -0.000 0.000 0.270 49 G C -0.257 174.627 174.900 -0.027 0.000 1.352 49 G CA -0.691 44.388 45.100 -0.035 0.000 1.060 49 G HN 0.737 nan 8.290 nan 0.000 0.538 50 T N 0.156 114.695 114.554 -0.024 0.000 2.908 50 T HA 0.365 4.715 4.350 -0.000 0.000 0.325 50 T C 1.191 175.880 174.700 -0.018 0.000 1.092 50 T CA 0.757 62.846 62.100 -0.019 0.000 1.125 50 T CB 0.580 69.438 68.868 -0.017 0.000 1.016 50 T HN 0.773 nan 8.240 nan 0.000 0.550 51 G N 1.130 109.922 108.800 -0.015 0.000 2.611 51 G HA2 0.379 4.339 3.960 -0.000 0.000 0.273 51 G HA3 0.379 4.339 3.960 -0.000 0.000 0.273 51 G C -0.159 174.734 174.900 -0.011 0.000 1.305 51 G CA -0.887 44.205 45.100 -0.013 0.000 1.010 51 G HN 0.864 nan 8.290 nan 0.000 0.509 52 R N -0.811 119.683 120.500 -0.010 0.000 2.216 52 R HA 0.353 4.693 4.340 -0.000 0.000 0.332 52 R C -0.896 175.401 176.300 -0.006 0.000 1.056 52 R CA -0.697 55.398 56.100 -0.008 0.000 0.901 52 R CB 1.123 31.419 30.300 -0.006 0.000 1.039 52 R HN 0.082 nan 8.270 nan 0.000 0.456 53 V N 6.032 125.942 119.914 -0.006 0.000 2.382 53 V HA -0.060 4.060 4.120 -0.000 0.000 0.250 53 V C 1.113 177.205 176.094 -0.003 0.000 1.069 53 V CA -0.005 62.293 62.300 -0.004 0.000 1.130 53 V CB -0.815 31.005 31.823 -0.004 0.000 1.165 53 V HN 0.636 nan 8.190 nan 0.000 0.483 54 L N 4.304 125.526 121.223 -0.002 0.000 2.257 54 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 54 L C 1.835 178.704 176.870 -0.001 0.000 1.157 54 L CA 0.924 55.763 54.840 -0.001 0.000 0.836 54 L CB -0.089 41.970 42.059 -0.001 0.000 1.175 54 L HN 0.603 nan 8.230 nan 0.000 0.589 55 E N -0.324 119.876 120.200 0.000 0.000 2.427 55 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 55 E C 0.380 176.980 176.600 -0.000 0.000 1.028 55 E CA 0.549 56.949 56.400 0.000 0.000 0.864 55 E CB 0.001 29.701 29.700 0.001 0.000 0.813 55 E HN 0.522 nan 8.360 nan 0.000 0.514 56 N N -0.052 118.648 118.700 -0.000 0.000 2.251 56 N HA 0.071 4.811 4.740 -0.000 0.000 0.217 56 N C 0.786 176.295 175.510 -0.001 0.000 1.124 56 N CA 0.587 53.636 53.050 -0.001 0.000 0.843 56 N CB 1.172 39.658 38.487 -0.001 0.000 1.024 56 N HN 0.176 nan 8.380 nan 0.000 0.501 57 G N 0.886 109.685 108.800 -0.002 0.000 2.168 57 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 57 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 57 G C -0.171 174.728 174.900 -0.003 0.000 0.997 57 G CA -0.117 44.982 45.100 -0.002 0.000 0.708 57 G HN 0.408 nan 8.290 nan 0.000 0.520 58 Q N 0.244 120.042 119.800 -0.002 0.000 2.389 58 Q HA 0.258 4.598 4.340 -0.000 0.000 0.244 58 Q C 0.517 176.515 176.000 -0.004 0.000 1.056 58 Q CA -0.364 55.437 55.803 -0.003 0.000 0.908 58 Q CB 0.560 29.297 28.738 -0.002 0.000 1.273 58 Q HN 0.422 nan 8.270 nan 0.000 0.471 59 R N 1.812 122.310 120.500 -0.005 0.000 2.459 59 R HA 0.103 4.443 4.340 -0.000 0.000 0.301 59 R C -0.316 175.980 176.300 -0.006 0.000 1.286 59 R CA -0.150 55.946 56.100 -0.006 0.000 1.046 59 R CB -0.147 30.149 30.300 -0.007 0.000 1.071 59 R HN 0.292 nan 8.270 nan 0.000 0.512 60 V N 5.839 125.750 119.914 -0.005 0.000 2.479 60 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 60 V C -1.734 174.355 176.094 -0.007 0.000 1.031 60 V CA -1.573 60.724 62.300 -0.005 0.000 1.038 60 V CB 0.560 32.381 31.823 -0.004 0.000 0.981 60 V HN 0.492 nan 8.190 nan 0.000 0.478 61 P HA 0.176 nan 4.420 nan 0.000 0.269 61 P C -0.270 177.024 177.300 -0.009 0.000 1.209 61 P CA -0.339 62.756 63.100 -0.009 0.000 0.776 61 P CB 0.453 32.148 31.700 -0.008 0.000 0.876 62 L N 2.688 123.904 121.223 -0.013 0.000 2.462 62 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 62 L C 1.509 178.373 176.870 -0.010 0.000 1.166 62 L CA 0.314 55.146 54.840 -0.014 0.000 0.880 62 L CB -0.144 41.904 42.059 -0.020 0.000 1.142 62 L HN 0.461 nan 8.230 nan 0.000 0.473 63 E N 1.971 122.166 120.200 -0.007 0.000 2.510 63 E HA -0.044 4.306 4.350 -0.000 0.000 0.202 63 E C -0.291 176.306 176.600 -0.004 0.000 1.072 63 E CA 0.232 56.630 56.400 -0.004 0.000 0.883 63 E CB 0.036 29.735 29.700 -0.001 0.000 0.818 63 E HN 0.365 nan 8.360 nan 0.000 0.548 64 V N 1.738 121.647 119.914 -0.008 0.000 2.459 64 V HA 0.159 4.279 4.120 -0.000 0.000 0.295 64 V C 0.073 176.159 176.094 -0.012 0.000 1.029 64 V CA -0.858 61.437 62.300 -0.009 0.000 0.874 64 V CB 1.882 33.697 31.823 -0.012 0.000 0.985 64 V HN 0.003 nan 8.190 nan 0.000 0.438 65 K N 2.246 122.641 120.400 -0.009 0.000 2.154 65 K HA 0.302 4.622 4.320 -0.000 0.000 0.264 65 K C 0.264 176.856 176.600 -0.013 0.000 1.008 65 K CA -0.506 55.775 56.287 -0.010 0.000 0.937 65 K CB 1.180 33.676 32.500 -0.006 0.000 1.002 65 K HN 0.706 nan 8.250 nan 0.000 0.469 66 E N 1.069 121.259 120.200 -0.017 0.000 1.896 66 E HA 0.015 4.365 4.350 -0.000 0.000 0.276 66 E C 0.032 176.623 176.600 -0.014 0.000 1.171 66 E CA -0.035 56.352 56.400 -0.021 0.000 1.118 66 E CB -0.741 28.944 29.700 -0.025 0.000 1.077 66 E HN 0.845 nan 8.360 nan 0.000 0.452 67 G N 3.408 112.203 108.800 -0.009 0.000 3.268 67 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 67 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 67 G C -0.389 174.515 174.900 0.006 0.000 0.942 67 G CA -0.553 44.546 45.100 -0.001 0.000 0.918 67 G HN 0.442 nan 8.290 nan 0.000 0.658 68 D N 0.282 120.686 120.400 0.006 0.000 2.387 68 D HA 0.481 5.121 4.640 -0.000 0.000 0.251 68 D C 0.582 176.896 176.300 0.023 0.000 1.141 68 D CA -0.151 53.856 54.000 0.013 0.000 0.987 68 D CB 1.426 42.232 40.800 0.010 0.000 1.116 68 D HN 0.168 nan 8.370 nan 0.000 0.491 69 I N 1.209 121.797 120.570 0.030 0.000 2.301 69 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 69 I C -0.143 176.008 176.117 0.056 0.000 1.046 69 I CA -0.554 60.773 61.300 0.044 0.000 1.282 69 I CB 0.887 38.910 38.000 0.037 0.000 1.409 69 I HN -0.135 nan 8.210 nan 0.000 0.484 70 V N 6.963 126.930 119.914 0.087 0.000 2.630 70 V HA 0.414 4.534 4.120 -0.000 0.000 0.305 70 V C 0.054 176.269 176.094 0.201 0.000 1.046 70 V CA -0.814 61.558 62.300 0.119 0.000 0.934 70 V CB 2.255 34.137 31.823 0.098 0.000 1.003 70 V HN 0.359 nan 8.190 nan 0.000 0.451 71 V N 4.884 124.898 119.914 0.167 0.000 2.334 71 V HA 0.577 4.697 4.120 -0.000 0.000 0.281 71 V C -0.534 175.656 176.094 0.161 0.000 1.016 71 V CA -0.287 62.076 62.300 0.105 0.000 0.832 71 V CB 0.713 32.551 31.823 0.024 0.000 0.999 71 V HN 0.784 nan 8.190 nan 0.000 0.439 72 F N 2.474 122.391 119.950 -0.056 0.000 2.620 72 F HA 0.902 5.429 4.527 -0.000 0.000 0.320 72 F C 0.331 176.043 175.800 -0.146 0.000 1.069 72 F CA -1.504 56.439 58.000 -0.096 0.000 0.953 72 F CB 1.739 40.680 39.000 -0.098 0.000 1.322 72 F HN 0.413 nan 8.300 nan 0.000 0.479 73 A N 2.526 125.239 122.820 -0.179 0.000 2.899 73 A HA 0.156 4.476 4.320 -0.000 0.000 0.287 73 A C 1.474 178.718 177.584 -0.567 0.000 1.715 73 A CA -0.034 51.731 52.037 -0.452 0.000 1.393 73 A CB -1.114 17.464 19.000 -0.704 0.000 1.070 73 A HN 0.937 nan 8.150 nan 0.000 0.587 74 K N 0.806 120.905 120.400 -0.503 0.000 2.317 74 K HA -0.365 3.955 4.320 -0.000 0.000 0.206 74 K C 1.270 177.860 176.600 -0.016 0.000 1.039 74 K CA 2.590 58.688 56.287 -0.316 0.000 0.935 74 K CB -1.150 31.186 32.500 -0.273 0.000 0.733 74 K HN 0.854 nan 8.250 nan 0.000 0.487 75 Y N 0.604 120.934 120.300 0.051 0.000 2.314 75 Y HA 0.236 4.786 4.550 -0.000 0.000 0.293 75 Y C 1.258 177.211 175.900 0.089 0.000 1.129 75 Y CA 0.024 58.160 58.100 0.060 0.000 1.201 75 Y CB -0.828 37.651 38.460 0.031 0.000 0.999 75 Y HN 0.067 nan 8.280 nan 0.000 0.541 76 G N -0.531 108.231 108.800 -0.062 0.000 2.488 76 G HA2 0.484 4.444 3.960 -0.000 0.000 0.318 76 G HA3 0.484 4.444 3.960 -0.000 0.000 0.318 76 G C -0.204 174.731 174.900 0.057 0.000 1.188 76 G CA -0.424 44.729 45.100 0.089 0.000 0.944 76 G HN 1.027 nan 8.290 nan 0.000 0.495 77 G N -0.582 108.247 108.800 0.049 0.000 3.307 77 G HA2 0.152 4.112 3.960 -0.000 0.000 0.686 77 G HA3 0.152 4.112 3.960 -0.000 0.000 0.686 77 G C 0.020 174.931 174.900 0.018 0.000 0.983 77 G CA -0.255 44.849 45.100 0.006 0.000 0.804 77 G HN 0.971 nan 8.290 nan 0.000 0.531 78 T N 2.433 116.994 114.554 0.012 0.000 2.908 78 T HA 0.374 4.724 4.350 -0.000 0.000 0.325 78 T C 0.615 175.326 174.700 0.018 0.000 1.092 78 T CA 0.740 62.852 62.100 0.019 0.000 1.125 78 T CB 0.706 69.582 68.868 0.013 0.000 1.016 78 T HN 0.608 nan 8.240 nan 0.000 0.550 79 E N 0.786 121.005 120.200 0.031 0.000 2.288 79 E HA 0.713 5.063 4.350 -0.000 0.000 0.268 79 E C -0.790 175.835 176.600 0.042 0.000 0.885 79 E CA -0.665 55.758 56.400 0.039 0.000 0.767 79 E CB 2.159 31.883 29.700 0.040 0.000 1.220 79 E HN 0.407 nan 8.360 nan 0.000 0.427 80 I N 0.584 121.191 120.570 0.062 0.000 3.066 80 I HA 0.230 4.400 4.170 -0.000 0.000 0.307 80 I C -1.015 175.157 176.117 0.093 0.000 1.366 80 I CA -0.667 60.672 61.300 0.066 0.000 0.972 80 I CB 2.528 40.567 38.000 0.066 0.000 1.307 80 I HN 0.458 nan 8.210 nan 0.000 0.470 81 E N 3.384 123.627 120.200 0.072 0.000 2.244 81 E HA 0.800 5.150 4.350 -0.000 0.000 0.266 81 E C -1.716 174.948 176.600 0.108 0.000 0.914 81 E CA -0.588 55.852 56.400 0.068 0.000 0.794 81 E CB 2.170 31.877 29.700 0.011 0.000 1.210 81 E HN 0.495 nan 8.360 nan 0.000 0.414 82 I N 2.573 123.234 120.570 0.152 0.000 2.610 82 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 82 I C -1.220 174.966 176.117 0.115 0.000 1.163 82 I CA -0.732 60.648 61.300 0.132 0.000 1.044 82 I CB 1.983 40.073 38.000 0.150 0.000 1.251 82 I HN 0.675 nan 8.210 nan 0.000 0.424 83 D N 4.514 124.953 120.400 0.066 0.000 2.686 83 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 83 D C 0.757 177.083 176.300 0.044 0.000 1.160 83 D CA 1.922 55.952 54.000 0.049 0.000 0.645 83 D CB -0.853 39.977 40.800 0.050 0.000 1.039 83 D HN 1.189 nan 8.370 nan 0.000 0.423 84 G N -0.253 108.564 108.800 0.029 0.000 2.417 84 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.291 84 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.291 84 G C -0.285 174.607 174.900 -0.013 0.000 1.094 84 G CA 0.287 45.390 45.100 0.006 0.000 1.146 84 G HN 0.521 nan 8.290 nan 0.000 0.519 85 E N -0.506 119.668 120.200 -0.043 0.000 2.935 85 E HA 0.384 4.734 4.350 -0.000 0.000 0.321 85 E C -0.538 175.872 176.600 -0.316 0.000 1.070 85 E CA -0.144 56.147 56.400 -0.183 0.000 0.882 85 E CB 0.488 30.108 29.700 -0.134 0.000 1.224 85 E HN 0.703 nan 8.360 nan 0.000 0.445 86 E N 2.920 122.841 120.200 -0.464 0.000 2.183 86 E HA 0.702 5.052 4.350 -0.000 0.000 0.271 86 E C -0.784 175.460 176.600 -0.593 0.000 0.919 86 E CA -0.677 55.503 56.400 -0.367 0.000 0.781 86 E CB 1.680 31.288 29.700 -0.154 0.000 1.140 86 E HN 0.345 nan 8.360 nan 0.000 0.402 87 Y N 0.458 120.753 120.300 -0.008 0.000 2.698 87 Y HA 0.558 5.108 4.550 0.000 0.000 0.332 87 Y C -0.570 175.310 175.900 -0.034 0.000 1.119 87 Y CA -1.334 56.754 58.100 -0.021 0.000 1.109 87 Y CB 1.610 40.050 38.460 -0.032 0.000 1.308 87 Y HN 0.310 nan 8.280 nan 0.000 0.499 88 V N 2.381 122.360 119.914 0.110 0.000 2.407 88 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 88 V C -0.456 175.591 176.094 -0.079 0.000 1.018 88 V CA -0.800 61.492 62.300 -0.013 0.000 0.842 88 V CB 1.432 33.198 31.823 -0.096 0.000 0.996 88 V HN 0.553 nan 8.190 nan 0.000 0.426 89 I N 6.423 126.961 120.570 -0.054 0.000 2.278 89 I HA 0.277 4.447 4.170 -0.000 0.000 0.296 89 I C -0.282 175.777 176.117 -0.098 0.000 1.121 89 I CA 0.251 61.508 61.300 -0.072 0.000 1.267 89 I CB 0.222 38.199 38.000 -0.039 0.000 1.447 89 I HN 0.433 nan 8.210 nan 0.000 0.509 90 L N 4.753 125.884 121.223 -0.153 0.000 2.332 90 L HA 0.526 4.866 4.340 -0.000 0.000 0.269 90 L C 0.501 177.309 176.870 -0.104 0.000 1.016 90 L CA -0.459 54.285 54.840 -0.160 0.000 0.809 90 L CB 1.596 43.475 42.059 -0.300 0.000 1.280 90 L HN 0.410 nan 8.230 nan 0.000 0.447 91 S N -0.706 114.951 115.700 -0.071 0.000 2.690 91 S HA 0.209 4.679 4.470 -0.000 0.000 0.285 91 S C 0.877 175.452 174.600 -0.042 0.000 1.135 91 S CA -0.669 57.504 58.200 -0.045 0.000 1.020 91 S CB 1.309 64.495 63.200 -0.022 0.000 1.159 91 S HN 0.632 nan 8.310 nan 0.000 0.534 92 E N 0.449 120.634 120.200 -0.024 0.000 2.046 92 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 92 E C 2.208 178.805 176.600 -0.004 0.000 0.982 92 E CA 0.675 57.066 56.400 -0.016 0.000 0.800 92 E CB -0.046 29.649 29.700 -0.009 0.000 0.756 92 E HN 0.360 nan 8.360 nan 0.000 0.449 93 R N 0.965 121.466 120.500 0.002 0.000 2.113 93 R HA -0.187 4.153 4.340 -0.000 0.000 0.244 93 R C 1.817 178.127 176.300 0.016 0.000 1.142 93 R CA 1.741 57.850 56.100 0.014 0.000 0.953 93 R CB -0.418 29.895 30.300 0.022 0.000 0.860 93 R HN 0.207 nan 8.270 nan 0.000 0.438 94 D N 0.793 121.195 120.400 0.004 0.000 2.263 94 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 94 D C 0.537 176.867 176.300 0.050 0.000 0.971 94 D CA 0.834 54.836 54.000 0.005 0.000 0.867 94 D CB -0.106 40.680 40.800 -0.023 0.000 0.929 94 D HN 0.200 nan 8.370 nan 0.000 0.492 95 L N 1.427 122.666 121.223 0.028 0.000 2.325 95 L HA 0.159 4.499 4.340 -0.000 0.000 0.284 95 L C 1.498 178.398 176.870 0.049 0.000 1.089 95 L CA -0.336 54.533 54.840 0.049 0.000 0.836 95 L CB 1.079 43.144 42.059 0.010 0.000 1.184 95 L HN -0.171 nan 8.230 nan 0.000 0.444 96 L N 3.397 124.661 121.223 0.067 0.000 2.253 96 L HA 0.342 4.682 4.340 -0.000 0.000 0.205 96 L C 0.944 177.834 176.870 0.033 0.000 1.078 96 L CA 0.564 55.429 54.840 0.041 0.000 0.805 96 L CB -0.045 42.033 42.059 0.031 0.000 0.963 96 L HN 0.805 nan 8.230 nan 0.000 0.459 97 A N -1.249 121.595 122.820 0.041 0.000 2.552 97 A HA 0.666 4.986 4.320 -0.000 0.000 0.308 97 A C -1.709 175.897 177.584 0.036 0.000 1.114 97 A CA -0.439 51.616 52.037 0.030 0.000 0.610 97 A CB 0.997 20.010 19.000 0.021 0.000 1.402 97 A HN -0.251 nan 8.150 nan 0.000 0.563 98 V N -0.092 119.838 119.914 0.027 0.000 2.841 98 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 98 V C -1.348 174.759 176.094 0.022 0.000 1.090 98 V CA -0.466 61.851 62.300 0.028 0.000 0.930 98 V CB 1.663 33.499 31.823 0.021 0.000 1.014 98 V HN 0.706 nan 8.190 nan 0.000 0.425 99 L N 3.484 124.721 121.223 0.024 0.000 2.264 99 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 99 L C 0.058 176.937 176.870 0.015 0.000 1.044 99 L CA 0.454 55.304 54.840 0.018 0.000 0.807 99 L CB 1.264 43.334 42.059 0.019 0.000 1.192 99 L HN 0.749 nan 8.230 nan 0.000 0.425 100 Q N 0.000 119.807 119.800 0.011 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 100 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481