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 2brf_1_A DATA FIRST_RESID 8 DATA SEQUENCE GRLWLESPPG EAPPIFLPSD GQALVLGRGP LTQVTDRKCS RTQVELVADP DATA SEQUENCE ETRTVAVKQL GVNPSTTGXQ ELKPGLEGSL GVGDTLYLVN GLHPLTLRWE DATA SEQUENCE E 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 8 G C 0.000 174.401 174.900 -0.831 0.000 0.946 8 G CA 0.000 44.757 45.100 -0.572 0.000 0.502 9 R N -0.796 119.050 120.500 -1.091 0.000 2.698 9 R HA 0.501 4.833 4.340 -0.014 0.000 0.275 9 R C -0.835 175.342 176.300 -0.206 0.000 1.001 9 R CA -0.839 55.002 56.100 -0.432 0.000 0.896 9 R CB 2.347 32.618 30.300 -0.048 0.000 1.218 9 R HN 0.401 nan 8.270 nan 0.000 0.462 10 L N 3.135 124.463 121.223 0.175 0.000 2.371 10 L HA 0.475 4.807 4.340 -0.014 0.000 0.272 10 L C -0.339 176.695 176.870 0.273 0.000 1.124 10 L CA -0.108 54.907 54.840 0.291 0.000 0.816 10 L CB 0.458 42.682 42.059 0.276 0.000 1.129 10 L HN 0.560 nan 8.230 nan 0.000 0.448 11 W N 2.959 124.210 121.300 -0.082 0.000 3.118 11 W HA 0.595 5.247 4.660 -0.014 0.000 0.328 11 W C -2.377 174.014 176.519 -0.214 0.000 1.239 11 W CA -1.167 55.991 57.345 -0.312 0.000 1.176 11 W CB 0.935 29.900 29.460 -0.826 0.000 1.433 11 W HN 0.186 nan 8.180 nan 0.000 0.562 12 L N 2.106 123.299 121.223 -0.049 0.000 2.296 12 L HA 0.358 4.690 4.340 -0.014 0.000 0.286 12 L C 0.136 176.991 176.870 -0.025 0.000 1.023 12 L CA -0.489 54.264 54.840 -0.144 0.000 0.812 12 L CB 1.822 43.838 42.059 -0.072 0.000 1.223 12 L HN 0.499 nan 8.230 nan 0.000 0.421 13 E N 2.206 122.278 120.200 -0.214 0.000 2.134 13 E HA 0.376 4.717 4.350 -0.014 0.000 0.278 13 E C -0.868 175.722 176.600 -0.018 0.000 0.959 13 E CA -0.359 56.027 56.400 -0.024 0.000 0.783 13 E CB 1.277 30.837 29.700 -0.234 0.000 1.095 13 E HN 0.582 nan 8.360 nan 0.000 0.399 14 S N 4.108 119.837 115.700 0.048 0.000 2.707 14 S HA 0.445 4.906 4.470 -0.014 0.000 0.276 14 S C -2.325 172.294 174.600 0.033 0.000 1.179 14 S CA -1.182 57.034 58.200 0.026 0.000 0.992 14 S CB 0.963 64.185 63.200 0.038 0.000 1.030 14 S HN 0.531 nan 8.310 nan 0.000 0.554 15 P HA 0.221 nan 4.420 nan 0.000 0.271 15 P C -2.594 174.729 177.300 0.038 0.000 1.233 15 P CA -0.939 62.181 63.100 0.032 0.000 0.789 15 P CB -0.554 31.168 31.700 0.036 0.000 0.951 16 P HA 0.051 nan 4.420 nan 0.000 0.265 16 P C 0.940 178.259 177.300 0.031 0.000 1.193 16 P CA 1.319 64.440 63.100 0.035 0.000 0.765 16 P CB -0.011 31.707 31.700 0.030 0.000 0.823 17 G N 1.468 110.285 108.800 0.029 0.000 2.189 17 G HA2 -0.310 3.642 3.960 -0.014 0.000 0.267 17 G HA3 -0.310 3.642 3.960 -0.014 0.000 0.267 17 G C 0.495 175.410 174.900 0.025 0.000 0.975 17 G CA 0.654 45.768 45.100 0.024 0.000 0.644 17 G HN 0.597 nan 8.290 nan 0.000 0.537 18 E N 0.201 120.419 120.200 0.030 0.000 3.400 18 E HA 0.722 5.064 4.350 -0.014 0.000 0.416 18 E C 1.406 178.023 176.600 0.028 0.000 0.439 18 E CA -0.061 56.358 56.400 0.031 0.000 2.569 18 E CB 0.348 30.071 29.700 0.039 0.000 2.190 18 E HN 0.794 nan 8.360 nan 0.000 0.497 19 A N 1.358 124.196 122.820 0.029 0.000 2.445 19 A HA 0.318 4.630 4.320 -0.014 0.000 0.242 19 A C -2.252 175.350 177.584 0.030 0.000 1.075 19 A CA -1.079 50.973 52.037 0.026 0.000 0.777 19 A CB -0.317 18.697 19.000 0.024 0.000 1.013 19 A HN 0.313 nan 8.150 nan 0.000 0.493 20 P HA 0.240 nan 4.420 nan 0.000 0.271 20 P C -2.484 174.822 177.300 0.011 0.000 1.233 20 P CA -0.975 62.132 63.100 0.012 0.000 0.789 20 P CB -0.601 31.105 31.700 0.009 0.000 0.951 21 P HA -0.004 nan 4.420 nan 0.000 0.261 21 P C -0.477 176.746 177.300 -0.128 0.000 1.165 21 P CA 1.044 64.075 63.100 -0.115 0.000 0.759 21 P CB -0.033 31.301 31.700 -0.610 0.000 0.772 22 I N 4.295 124.823 120.570 -0.070 0.000 2.328 22 I HA 0.260 4.422 4.170 -0.014 0.000 0.287 22 I C 0.151 176.215 176.117 -0.088 0.000 1.012 22 I CA -0.684 60.602 61.300 -0.023 0.000 1.195 22 I CB 0.386 38.400 38.000 0.023 0.000 1.350 22 I HN 0.179 nan 8.210 nan 0.000 0.464 23 F N 5.825 125.836 119.950 0.101 0.000 2.399 23 F HA 0.238 4.763 4.527 -0.004 0.000 0.342 23 F C 0.433 176.283 175.800 0.082 0.000 1.106 23 F CA -0.413 57.651 58.000 0.107 0.000 1.196 23 F CB 0.580 39.596 39.000 0.026 0.000 1.163 23 F HN 0.159 nan 8.300 nan 0.000 0.547 24 L N 4.488 125.852 121.223 0.234 0.000 2.426 24 L HA 0.234 4.566 4.340 -0.014 0.000 0.271 24 L C -1.926 175.033 176.870 0.148 0.000 1.169 24 L CA -1.526 53.407 54.840 0.155 0.000 0.836 24 L CB 0.124 42.264 42.059 0.134 0.000 1.112 24 L HN 0.360 nan 8.230 nan 0.000 0.465 25 P HA 0.104 nan 4.420 nan 0.000 0.272 25 P C -0.308 177.037 177.300 0.074 0.000 1.223 25 P CA -0.360 62.787 63.100 0.078 0.000 0.784 25 P CB 0.523 32.258 31.700 0.058 0.000 0.923 26 S N -0.014 115.720 115.700 0.056 0.000 2.655 26 S HA 0.228 4.690 4.470 -0.014 0.000 0.265 26 S C 0.019 174.646 174.600 0.044 0.000 1.240 26 S CA -0.388 57.843 58.200 0.051 0.000 0.986 26 S CB -0.061 63.159 63.200 0.034 0.000 0.985 26 S HN 0.516 nan 8.310 nan 0.000 0.562 27 D N -0.216 120.209 120.400 0.042 0.000 2.870 27 D HA -0.131 4.500 4.640 -0.014 0.000 0.228 27 D C 0.956 177.276 176.300 0.033 0.000 1.147 27 D CA 1.673 55.693 54.000 0.034 0.000 0.757 27 D CB -1.777 39.038 40.800 0.025 0.000 1.091 27 D HN 1.529 nan 8.370 nan 0.000 0.429 28 G N -0.927 107.896 108.800 0.039 0.000 2.166 28 G HA2 -0.372 3.579 3.960 -0.014 0.000 0.260 28 G HA3 -0.372 3.579 3.960 -0.014 0.000 0.260 28 G C 0.225 175.144 174.900 0.032 0.000 0.986 28 G CA 0.497 45.618 45.100 0.035 0.000 0.683 28 G HN 0.397 nan 8.290 nan 0.000 0.527 29 Q N 0.088 119.908 119.800 0.033 0.000 2.352 29 Q HA 0.591 4.923 4.340 -0.014 0.000 0.260 29 Q C 0.690 176.709 176.000 0.032 0.000 0.976 29 Q CA 0.571 56.391 55.803 0.029 0.000 0.881 29 Q CB 1.167 29.923 28.738 0.029 0.000 1.235 29 Q HN 0.822 nan 8.270 nan 0.000 0.419 30 A N 2.567 125.403 122.820 0.027 0.000 2.388 30 A HA 0.417 4.729 4.320 -0.014 0.000 0.257 30 A C -0.596 177.005 177.584 0.028 0.000 1.095 30 A CA -0.432 51.620 52.037 0.026 0.000 0.791 30 A CB 0.277 19.290 19.000 0.021 0.000 1.029 30 A HN 0.549 nan 8.150 nan 0.000 0.489 31 L N 3.480 124.721 121.223 0.030 0.000 2.325 31 L HA 0.612 4.944 4.340 -0.014 0.000 0.281 31 L C -0.849 176.035 176.870 0.023 0.000 1.004 31 L CA -0.190 54.669 54.840 0.030 0.000 0.823 31 L CB 1.752 43.834 42.059 0.039 0.000 1.236 31 L HN 0.376 nan 8.230 nan 0.000 0.415 32 V N 6.672 126.598 119.914 0.020 0.000 2.370 32 V HA 0.474 4.585 4.120 -0.014 0.000 0.283 32 V C 0.083 176.185 176.094 0.013 0.000 1.023 32 V CA -0.454 61.855 62.300 0.015 0.000 0.857 32 V CB 1.363 33.194 31.823 0.013 0.000 0.985 32 V HN 0.640 nan 8.190 nan 0.000 0.443 33 L N 4.256 125.485 121.223 0.010 0.000 2.330 33 L HA 1.018 5.349 4.340 -0.014 0.000 0.271 33 L C 0.653 177.524 176.870 0.002 0.000 1.013 33 L CA -0.205 54.639 54.840 0.006 0.000 0.816 33 L CB 2.083 44.145 42.059 0.006 0.000 1.287 33 L HN 0.811 nan 8.230 nan 0.000 0.435 34 G N 0.751 109.546 108.800 -0.007 0.000 2.435 34 G HA2 0.278 4.230 3.960 -0.014 0.000 0.296 34 G HA3 0.278 4.230 3.960 -0.014 0.000 0.296 34 G C -1.630 173.248 174.900 -0.037 0.000 1.240 34 G CA -0.984 44.106 45.100 -0.017 0.000 0.872 34 G HN 0.659 nan 8.290 nan 0.000 0.480 35 R N -0.389 120.082 120.500 -0.048 0.000 2.490 35 R HA 0.676 5.008 4.340 -0.014 0.000 0.280 35 R C 0.364 176.638 176.300 -0.042 0.000 1.077 35 R CA 0.498 56.556 56.100 -0.069 0.000 1.065 35 R CB 0.967 31.219 30.300 -0.080 0.000 1.003 35 R HN 2.060 nan 8.270 nan 0.000 0.470 36 G N 1.970 110.745 108.800 -0.042 0.000 2.369 36 G HA2 -0.015 3.936 3.960 -0.014 0.000 0.293 36 G HA3 -0.015 3.936 3.960 -0.014 0.000 0.293 36 G C -2.529 172.359 174.900 -0.019 0.000 1.301 36 G CA -0.559 44.526 45.100 -0.025 0.000 0.913 36 G HN 0.404 nan 8.290 nan 0.000 0.540 37 P HA -0.022 nan 4.420 nan 0.000 0.220 37 P C 2.065 179.365 177.300 -0.001 0.000 1.148 37 P CA 0.884 63.981 63.100 -0.005 0.000 0.803 37 P CB 0.287 31.985 31.700 -0.002 0.000 0.782 38 L N 1.040 122.264 121.223 0.001 0.000 2.027 38 L HA -0.074 4.258 4.340 -0.014 0.000 0.206 38 L C 2.265 179.139 176.870 0.006 0.000 1.074 38 L CA 2.777 57.622 54.840 0.008 0.000 0.745 38 L CB -1.631 40.435 42.059 0.012 0.000 0.898 38 L HN 0.053 nan 8.230 nan 0.000 0.433 39 T N -4.607 109.945 114.554 -0.004 0.000 3.081 39 T HA 0.061 4.402 4.350 -0.014 0.000 0.250 39 T C 0.950 175.645 174.700 -0.008 0.000 1.100 39 T CA 0.417 62.514 62.100 -0.005 0.000 1.038 39 T CB -0.077 68.780 68.868 -0.019 0.000 0.962 39 T HN 0.528 nan 8.240 nan 0.000 0.516 40 Q N -0.396 119.396 119.800 -0.013 0.000 2.460 40 Q HA -0.127 4.204 4.340 -0.014 0.000 0.248 40 Q C -0.628 175.353 176.000 -0.032 0.000 0.847 40 Q CA 0.344 56.140 55.803 -0.012 0.000 1.214 40 Q CB -2.277 26.464 28.738 0.005 0.000 1.523 40 Q HN 0.515 nan 8.270 nan 0.000 0.602 41 V N 1.107 120.976 119.914 -0.075 0.000 2.498 41 V HA 0.191 4.303 4.120 -0.014 0.000 0.279 41 V C 1.419 177.430 176.094 -0.138 0.000 1.048 41 V CA 0.944 63.141 62.300 -0.172 0.000 0.967 41 V CB 1.473 33.106 31.823 -0.316 0.000 0.988 41 V HN 0.454 nan 8.190 nan 0.000 0.473 42 T N -0.909 113.572 114.554 -0.121 0.000 3.003 42 T HA 0.079 4.421 4.350 -0.014 0.000 0.261 42 T C 0.521 175.184 174.700 -0.062 0.000 1.003 42 T CA -0.220 61.840 62.100 -0.066 0.000 0.917 42 T CB 0.002 68.855 68.868 -0.025 0.000 1.084 42 T HN 0.538 nan 8.240 nan 0.000 0.522 43 D N 2.193 122.533 120.400 -0.100 0.000 2.502 43 D HA 0.046 4.678 4.640 -0.014 0.000 0.249 43 D C 1.076 177.361 176.300 -0.025 0.000 1.188 43 D CA 0.054 54.036 54.000 -0.030 0.000 0.890 43 D CB 0.714 41.524 40.800 0.017 0.000 1.140 43 D HN 0.282 nan 8.370 nan 0.000 0.505 44 R N 2.876 123.378 120.500 0.002 0.000 2.280 44 R HA -0.027 4.304 4.340 -0.014 0.000 0.207 44 R C 1.604 177.911 176.300 0.011 0.000 1.043 44 R CA 0.590 56.691 56.100 0.001 0.000 1.006 44 R CB 0.281 30.584 30.300 0.005 0.000 0.885 44 R HN 0.425 nan 8.270 nan 0.000 0.467 45 K N -0.225 120.192 120.400 0.027 0.000 2.365 45 K HA -0.027 4.284 4.320 -0.014 0.000 0.199 45 K C 0.678 177.298 176.600 0.034 0.000 1.045 45 K CA 0.287 56.596 56.287 0.035 0.000 0.962 45 K CB 0.118 32.650 32.500 0.052 0.000 0.759 45 K HN 0.073 nan 8.250 nan 0.000 0.469 46 C N 1.691 121.002 119.300 0.018 0.000 2.347 46 C HA 0.290 4.742 4.460 -0.014 0.000 0.353 46 C C 0.896 175.881 174.990 -0.008 0.000 1.273 46 C CA -0.740 58.281 59.018 0.004 0.000 1.861 46 C CB 0.185 27.895 27.740 -0.050 0.000 2.420 46 C HN 0.337 nan 8.230 nan 0.000 0.542 47 S N 4.106 119.807 115.700 0.001 0.000 2.584 47 S HA 0.177 4.638 4.470 -0.014 0.000 0.270 47 S C 1.581 176.175 174.600 -0.010 0.000 1.346 47 S CA -0.220 57.979 58.200 -0.002 0.000 1.018 47 S CB 0.526 63.729 63.200 0.005 0.000 0.899 47 S HN 0.871 nan 8.310 nan 0.000 0.542 48 R N 0.696 121.191 120.500 -0.009 0.000 2.127 48 R HA -0.070 4.262 4.340 -0.014 0.000 0.238 48 R C 0.847 177.144 176.300 -0.004 0.000 1.134 48 R CA 1.544 57.639 56.100 -0.009 0.000 0.975 48 R CB -1.040 29.256 30.300 -0.006 0.000 0.865 48 R HN 0.822 nan 8.270 nan 0.000 0.447 49 T N -2.078 112.476 114.554 0.000 0.000 3.064 49 T HA 0.323 4.665 4.350 -0.014 0.000 0.367 49 T C 0.313 175.017 174.700 0.007 0.000 1.202 49 T CA -0.748 61.354 62.100 0.004 0.000 1.133 49 T CB 1.886 70.757 68.868 0.005 0.000 1.074 49 T HN -0.127 nan 8.240 nan 0.000 0.519 50 Q N 3.237 123.041 119.800 0.008 0.000 2.387 50 Q HA 0.343 4.675 4.340 -0.014 0.000 0.208 50 Q C 0.513 176.523 176.000 0.017 0.000 0.935 50 Q CA 0.865 56.676 55.803 0.013 0.000 0.891 50 Q CB 0.492 29.239 28.738 0.015 0.000 1.007 50 Q HN 0.827 nan 8.270 nan 0.000 0.548 51 V N -1.501 118.422 119.914 0.015 0.000 3.007 51 V HA 0.641 4.753 4.120 -0.014 0.000 0.311 51 V C -1.142 174.960 176.094 0.014 0.000 1.120 51 V CA -1.096 61.214 62.300 0.016 0.000 0.980 51 V CB 1.836 33.669 31.823 0.016 0.000 1.033 51 V HN 0.203 nan 8.190 nan 0.000 0.429 52 E N 2.565 122.773 120.200 0.014 0.000 2.158 52 E HA 0.693 5.035 4.350 -0.014 0.000 0.271 52 E C -1.629 174.980 176.600 0.015 0.000 0.911 52 E CA -0.756 55.653 56.400 0.015 0.000 0.767 52 E CB 1.774 31.483 29.700 0.014 0.000 1.120 52 E HN 0.806 nan 8.360 nan 0.000 0.405 53 L N 4.171 125.405 121.223 0.018 0.000 2.341 53 L HA 0.580 4.911 4.340 -0.014 0.000 0.278 53 L C -0.962 175.924 176.870 0.026 0.000 1.005 53 L CA -1.148 53.703 54.840 0.020 0.000 0.818 53 L CB 1.960 44.031 42.059 0.020 0.000 1.259 53 L HN 0.350 nan 8.230 nan 0.000 0.418 54 V N 2.155 122.084 119.914 0.026 0.000 2.483 54 V HA 0.601 4.713 4.120 -0.014 0.000 0.297 54 V C 0.175 176.292 176.094 0.038 0.000 1.027 54 V CA -0.590 61.730 62.300 0.032 0.000 0.855 54 V CB 1.779 33.618 31.823 0.027 0.000 0.995 54 V HN 0.872 nan 8.190 nan 0.000 0.424 55 A N 2.971 125.822 122.820 0.052 0.000 2.316 55 A HA 0.655 4.966 4.320 -0.014 0.000 0.284 55 A C -0.284 177.338 177.584 0.063 0.000 1.115 55 A CA -0.206 51.871 52.037 0.067 0.000 0.812 55 A CB 0.618 19.676 19.000 0.097 0.000 1.064 55 A HN 0.807 nan 8.150 nan 0.000 0.489 56 D N 2.127 122.564 120.400 0.062 0.000 2.438 56 D HA 0.351 4.982 4.640 -0.014 0.000 0.257 56 D C -1.956 174.386 176.300 0.070 0.000 1.148 56 D CA -1.896 52.135 54.000 0.052 0.000 0.902 56 D CB 1.374 42.189 40.800 0.026 0.000 1.062 56 D HN 0.145 nan 8.370 nan 0.000 0.518 57 P HA -0.056 nan 4.420 nan 0.000 0.223 57 P C 0.919 178.253 177.300 0.057 0.000 1.151 57 P CA 0.697 63.906 63.100 0.180 0.000 0.787 57 P CB 0.737 32.593 31.700 0.260 0.000 0.788 58 E N -0.129 120.087 120.200 0.027 0.000 2.072 58 E HA -0.095 4.246 4.350 -0.014 0.000 0.191 58 E C 1.770 178.326 176.600 -0.074 0.000 0.985 58 E CA 1.907 58.294 56.400 -0.021 0.000 0.801 58 E CB -0.408 29.291 29.700 -0.001 0.000 0.750 58 E HN 0.356 nan 8.360 nan 0.000 0.452 59 T N -2.056 112.463 114.554 -0.059 0.000 3.081 59 T HA 0.128 4.470 4.350 -0.014 0.000 0.250 59 T C 0.577 175.209 174.700 -0.113 0.000 1.100 59 T CA -0.219 61.833 62.100 -0.079 0.000 1.038 59 T CB 0.036 68.876 68.868 -0.048 0.000 0.962 59 T HN 0.076 nan 8.240 nan 0.000 0.516 60 R N 1.412 121.844 120.500 -0.113 0.000 3.423 60 R HA -0.124 4.208 4.340 -0.014 0.000 0.271 60 R C -0.357 175.920 176.300 -0.039 0.000 1.093 60 R CA 0.822 56.852 56.100 -0.116 0.000 0.730 60 R CB -2.895 27.215 30.300 -0.317 0.000 1.190 60 R HN 0.786 nan 8.270 nan 0.000 0.437 61 T N -3.933 110.617 114.554 -0.007 0.000 2.901 61 T HA 0.759 5.101 4.350 -0.014 0.000 0.293 61 T C -0.088 174.622 174.700 0.018 0.000 1.084 61 T CA -0.883 61.214 62.100 -0.004 0.000 1.008 61 T CB 2.880 71.738 68.868 -0.015 0.000 1.170 61 T HN -0.037 nan 8.240 nan 0.000 0.509 62 V N 0.824 120.743 119.914 0.009 0.000 2.656 62 V HA 0.768 4.880 4.120 -0.014 0.000 0.307 62 V C 0.226 176.324 176.094 0.007 0.000 1.051 62 V CA -1.100 61.209 62.300 0.015 0.000 0.893 62 V CB 1.647 33.477 31.823 0.011 0.000 0.999 62 V HN 1.344 nan 8.190 nan 0.000 0.426 63 A N 4.151 126.978 122.820 0.012 0.000 2.328 63 A HA 0.754 5.066 4.320 -0.014 0.000 0.284 63 A C -0.601 176.989 177.584 0.010 0.000 1.160 63 A CA -0.326 51.717 52.037 0.010 0.000 0.818 63 A CB 0.766 19.773 19.000 0.012 0.000 1.087 63 A HN 0.754 nan 8.150 nan 0.000 0.504 64 V N 3.572 123.491 119.914 0.009 0.000 2.443 64 V HA 0.366 4.478 4.120 -0.014 0.000 0.293 64 V C -0.002 176.099 176.094 0.012 0.000 1.021 64 V CA -0.613 61.693 62.300 0.010 0.000 0.848 64 V CB 1.432 33.260 31.823 0.007 0.000 0.998 64 V HN 0.929 nan 8.190 nan 0.000 0.424 65 K N 4.111 124.519 120.400 0.013 0.000 2.235 65 K HA 0.468 4.780 4.320 -0.014 0.000 0.266 65 K C -0.236 176.373 176.600 0.015 0.000 0.980 65 K CA -0.535 55.760 56.287 0.013 0.000 0.849 65 K CB 1.541 34.048 32.500 0.012 0.000 1.098 65 K HN 0.766 nan 8.250 nan 0.000 0.445 66 Q N 4.750 124.560 119.800 0.016 0.000 2.304 66 Q HA 0.107 4.439 4.340 -0.014 0.000 0.260 66 Q C -0.064 175.946 176.000 0.015 0.000 0.965 66 Q CA -0.067 55.747 55.803 0.018 0.000 0.898 66 Q CB 0.832 29.583 28.738 0.021 0.000 1.196 66 Q HN 0.807 nan 8.270 nan 0.000 0.402 67 L N 2.878 124.110 121.223 0.015 0.000 2.467 67 L HA 0.345 4.677 4.340 -0.014 0.000 0.213 67 L C 1.200 178.078 176.870 0.013 0.000 1.053 67 L CA 0.196 55.043 54.840 0.013 0.000 0.847 67 L CB -0.083 41.983 42.059 0.012 0.000 1.075 67 L HN 0.704 nan 8.230 nan 0.000 0.479 68 G N -0.435 108.374 108.800 0.015 0.000 2.599 68 G HA2 0.243 4.194 3.960 -0.014 0.000 0.264 68 G HA3 0.243 4.194 3.960 -0.014 0.000 0.264 68 G C 0.699 175.608 174.900 0.016 0.000 1.200 68 G CA -0.185 44.924 45.100 0.015 0.000 0.896 68 G HN -0.109 nan 8.290 nan 0.000 0.536 69 V N 0.539 120.462 119.914 0.015 0.000 2.591 69 V HA 0.043 4.155 4.120 -0.014 0.000 0.249 69 V C 1.105 177.209 176.094 0.017 0.000 1.053 69 V CA 1.111 63.420 62.300 0.014 0.000 1.068 69 V CB -0.762 31.068 31.823 0.012 0.000 0.689 69 V HN 0.660 nan 8.190 nan 0.000 0.462 70 N N 1.325 120.037 118.700 0.021 0.000 2.495 70 N HA 0.365 5.096 4.740 -0.014 0.000 0.280 70 N C -2.855 172.673 175.510 0.031 0.000 1.168 70 N CA -1.438 51.627 53.050 0.025 0.000 0.978 70 N CB 1.082 39.587 38.487 0.030 0.000 1.191 70 N HN 0.202 nan 8.380 nan 0.000 0.497 71 P HA 0.131 nan 4.420 nan 0.000 0.281 71 P C -0.946 176.383 177.300 0.049 0.000 1.252 71 P CA -0.100 63.019 63.100 0.031 0.000 0.778 71 P CB 1.033 32.745 31.700 0.019 0.000 0.895 72 S N 1.515 117.247 115.700 0.054 0.000 2.646 72 S HA 0.552 5.014 4.470 -0.014 0.000 0.276 72 S C 0.108 174.758 174.600 0.083 0.000 1.222 72 S CA -0.197 58.049 58.200 0.077 0.000 1.014 72 S CB 0.600 63.839 63.200 0.064 0.000 0.991 72 S HN 0.407 nan 8.310 nan 0.000 0.533 73 T N 2.030 116.665 114.554 0.135 0.000 2.881 73 T HA 0.539 4.881 4.350 -0.014 0.000 0.290 73 T C -0.540 174.258 174.700 0.163 0.000 1.000 73 T CA -0.781 61.408 62.100 0.149 0.000 0.978 73 T CB 1.400 70.368 68.868 0.167 0.000 0.997 73 T HN 0.664 nan 8.240 nan 0.000 0.443 74 T N 0.404 115.017 114.554 0.097 0.000 2.821 74 T HA 0.698 5.040 4.350 -0.014 0.000 0.307 74 T C 0.708 175.444 174.700 0.060 0.000 1.034 74 T CA -0.202 61.932 62.100 0.056 0.000 0.953 74 T CB 0.698 69.580 68.868 0.024 0.000 0.968 74 T HN 1.159 nan 8.240 nan 0.000 0.462 78 E N 4.313 124.525 120.200 0.019 0.000 2.289 78 E HA 0.396 4.738 4.350 -0.014 0.000 0.278 78 E C -0.763 175.849 176.600 0.019 0.000 1.032 78 E CA -0.184 56.227 56.400 0.019 0.000 0.854 78 E CB 0.776 30.478 29.700 0.004 0.000 1.046 78 E HN 0.523 nan 8.360 nan 0.000 0.409 79 L N 3.262 124.500 121.223 0.024 0.000 2.397 79 L HA 0.573 4.904 4.340 -0.014 0.000 0.266 79 L C 0.119 177.000 176.870 0.017 0.000 1.040 79 L CA -0.846 54.006 54.840 0.021 0.000 0.800 79 L CB 1.094 43.167 42.059 0.024 0.000 1.324 79 L HN 0.499 nan 8.230 nan 0.000 0.469 80 K N -0.288 120.121 120.400 0.015 0.000 2.495 80 K HA 0.431 4.743 4.320 -0.014 0.000 0.268 80 K C -2.702 173.906 176.600 0.013 0.000 1.008 80 K CA -1.869 54.425 56.287 0.013 0.000 0.882 80 K CB 1.706 34.212 32.500 0.010 0.000 1.443 80 K HN 0.159 nan 8.250 nan 0.000 0.447 81 P HA -0.026 nan 4.420 nan 0.000 0.262 81 P C 0.452 177.759 177.300 0.010 0.000 1.199 81 P CA 1.123 64.230 63.100 0.012 0.000 0.763 81 P CB 0.248 31.955 31.700 0.011 0.000 0.790 82 G N 2.229 111.036 108.800 0.010 0.000 2.195 82 G HA2 -0.216 3.736 3.960 -0.014 0.000 0.246 82 G HA3 -0.216 3.736 3.960 -0.014 0.000 0.246 82 G C -0.033 174.872 174.900 0.009 0.000 0.984 82 G CA -0.357 44.749 45.100 0.009 0.000 0.633 82 G HN 0.442 nan 8.290 nan 0.000 0.525 83 L N 0.237 121.466 121.223 0.010 0.000 2.399 83 L HA 0.752 5.084 4.340 -0.014 0.000 0.265 83 L C 0.472 177.349 176.870 0.011 0.000 1.089 83 L CA -0.663 54.183 54.840 0.010 0.000 0.802 83 L CB 1.437 43.502 42.059 0.010 0.000 1.180 83 L HN 0.225 nan 8.230 nan 0.000 0.454 84 E N -0.292 119.914 120.200 0.010 0.000 2.266 84 E HA 0.619 4.961 4.350 -0.014 0.000 0.268 84 E C -0.862 175.744 176.600 0.010 0.000 0.879 84 E CA -0.463 55.943 56.400 0.010 0.000 0.762 84 E CB 2.364 32.069 29.700 0.009 0.000 1.199 84 E HN 0.728 nan 8.360 nan 0.000 0.422 85 G N 0.886 109.693 108.800 0.010 0.000 3.105 85 G HA2 0.635 4.587 3.960 -0.014 0.000 0.277 85 G HA3 0.635 4.587 3.960 -0.014 0.000 0.277 85 G C -1.144 173.760 174.900 0.006 0.000 1.375 85 G CA -0.529 44.576 45.100 0.009 0.000 0.962 85 G HN 0.532 nan 8.290 nan 0.000 0.541 86 S N -1.421 114.281 115.700 0.003 0.000 2.588 86 S HA 0.796 5.258 4.470 -0.014 0.000 0.275 86 S C -1.244 173.351 174.600 -0.008 0.000 1.130 86 S CA -0.759 57.440 58.200 -0.002 0.000 0.855 86 S CB 1.817 65.015 63.200 -0.004 0.000 1.116 86 S HN 0.600 nan 8.310 nan 0.000 0.472 87 L N 1.225 122.438 121.223 -0.016 0.000 2.386 87 L HA 0.809 5.140 4.340 -0.014 0.000 0.271 87 L C 0.533 177.384 176.870 -0.031 0.000 0.993 87 L CA -0.710 54.113 54.840 -0.029 0.000 0.819 87 L CB 2.257 44.289 42.059 -0.044 0.000 1.294 87 L HN 1.001 nan 8.230 nan 0.000 0.414 88 G N 1.154 109.930 108.800 -0.039 0.000 2.601 88 G HA2 0.565 4.517 3.960 -0.014 0.000 0.317 88 G HA3 0.565 4.517 3.960 -0.014 0.000 0.317 88 G C -0.612 174.252 174.900 -0.060 0.000 1.246 88 G CA -0.703 44.369 45.100 -0.046 0.000 1.012 88 G HN 0.253 nan 8.290 nan 0.000 0.494 89 V N 0.772 120.648 119.914 -0.062 0.000 2.540 89 V HA 0.386 4.498 4.120 -0.014 0.000 0.297 89 V C 1.619 177.668 176.094 -0.076 0.000 1.024 89 V CA 1.965 64.223 62.300 -0.070 0.000 1.105 89 V CB 0.363 32.157 31.823 -0.048 0.000 0.938 89 V HN 1.865 nan 8.190 nan 0.000 0.482 90 G N 3.785 112.524 108.800 -0.101 0.000 2.195 90 G HA2 -0.180 3.772 3.960 -0.014 0.000 0.246 90 G HA3 -0.180 3.772 3.960 -0.014 0.000 0.246 90 G C -0.061 174.788 174.900 -0.084 0.000 0.984 90 G CA 0.043 45.090 45.100 -0.089 0.000 0.633 90 G HN 0.655 nan 8.290 nan 0.000 0.525 91 D N 0.930 121.278 120.400 -0.087 0.000 2.283 91 D HA 0.600 5.232 4.640 -0.014 0.000 0.248 91 D C 0.252 176.478 176.300 -0.123 0.000 1.072 91 D CA 0.436 54.390 54.000 -0.077 0.000 0.929 91 D CB 1.315 42.082 40.800 -0.055 0.000 1.182 91 D HN 0.073 nan 8.370 nan 0.000 0.433 92 T N 1.242 115.711 114.554 -0.142 0.000 2.823 92 T HA 0.390 4.732 4.350 -0.014 0.000 0.279 92 T C -0.328 174.179 174.700 -0.322 0.000 0.998 92 T CA -0.646 61.279 62.100 -0.292 0.000 0.994 92 T CB 1.184 69.797 68.868 -0.425 0.000 0.960 92 T HN 0.112 nan 8.240 nan 0.000 0.448 93 L N 4.026 125.051 121.223 -0.331 0.000 2.275 93 L HA 0.502 4.834 4.340 -0.014 0.000 0.288 93 L C -1.523 175.122 176.870 -0.375 0.000 1.046 93 L CA -0.527 54.172 54.840 -0.236 0.000 0.805 93 L CB 0.035 42.023 42.059 -0.119 0.000 1.193 93 L HN 0.574 nan 8.230 nan 0.000 0.426 94 Y N 5.861 126.164 120.300 0.006 0.000 2.385 94 Y HA 0.300 4.842 4.550 -0.013 0.000 0.341 94 Y C 1.091 177.019 175.900 0.046 0.000 0.965 94 Y CA -0.516 57.594 58.100 0.018 0.000 1.180 94 Y CB 1.091 39.547 38.460 -0.007 0.000 1.139 94 Y HN 0.609 nan 8.280 nan 0.000 0.502 95 L N 2.289 123.619 121.223 0.179 0.000 2.042 95 L HA -0.095 4.237 4.340 -0.014 0.000 0.210 95 L C 0.315 177.284 176.870 0.165 0.000 1.076 95 L CA 1.158 56.085 54.840 0.146 0.000 0.749 95 L CB -0.067 42.065 42.059 0.122 0.000 0.893 95 L HN 0.434 nan 8.230 nan 0.000 0.432 96 V N -0.587 119.466 119.914 0.232 0.000 3.000 96 V HA 0.248 4.360 4.120 -0.014 0.000 0.300 96 V C -0.958 175.209 176.094 0.122 0.000 1.251 96 V CA -0.856 61.543 62.300 0.165 0.000 0.972 96 V CB 1.901 33.816 31.823 0.154 0.000 1.065 96 V HN 0.435 nan 8.190 nan 0.000 0.431 97 N N 3.740 122.477 118.700 0.061 0.000 2.708 97 N HA -0.197 4.535 4.740 -0.014 0.000 0.249 97 N C 0.989 176.470 175.510 -0.047 0.000 1.097 97 N CA 1.948 55.003 53.050 0.008 0.000 0.710 97 N CB -1.183 37.315 38.487 0.017 0.000 1.032 97 N HN 1.880 nan 8.380 nan 0.000 0.551 98 G N -1.596 107.167 108.800 -0.062 0.000 2.153 98 G HA2 -0.315 3.637 3.960 -0.014 0.000 0.252 98 G HA3 -0.315 3.637 3.960 -0.014 0.000 0.252 98 G C 0.006 174.796 174.900 -0.184 0.000 0.994 98 G CA 0.854 45.815 45.100 -0.233 0.000 0.698 98 G HN 0.476 nan 8.290 nan 0.000 0.521 99 L N -1.330 119.855 121.223 -0.065 0.000 2.301 99 L HA 0.691 5.023 4.340 -0.014 0.000 0.264 99 L C 0.566 177.346 176.870 -0.149 0.000 1.016 99 L CA -1.416 53.280 54.840 -0.240 0.000 0.821 99 L CB 1.388 43.060 42.059 -0.645 0.000 1.346 99 L HN 0.379 nan 8.230 nan 0.000 0.429 100 H N -1.262 117.890 119.070 0.136 0.000 2.969 100 H HA -0.077 4.471 4.556 -0.014 0.000 0.347 100 H C -2.545 172.802 175.328 0.030 0.000 1.235 100 H CA -0.432 55.658 56.048 0.071 0.000 1.179 100 H CB -1.688 28.103 29.762 0.048 0.000 1.578 100 H HN 0.283 nan 8.280 nan 0.000 0.431 101 P HA 0.366 nan 4.420 nan 0.000 0.279 101 P C 0.282 177.499 177.300 -0.138 0.000 1.239 101 P CA -0.311 62.678 63.100 -0.185 0.000 0.789 101 P CB 1.540 33.132 31.700 -0.180 0.000 0.933 102 L N 2.425 123.524 121.223 -0.207 0.000 2.406 102 L HA 0.377 4.709 4.340 -0.014 0.000 0.272 102 L C 0.137 176.880 176.870 -0.212 0.000 0.980 102 L CA -0.314 54.433 54.840 -0.154 0.000 0.831 102 L CB 2.179 44.175 42.059 -0.106 0.000 1.253 102 L HN 0.250 nan 8.230 nan 0.000 0.406 103 T N 3.521 117.945 114.554 -0.217 0.000 2.829 103 T HA 0.421 4.763 4.350 -0.014 0.000 0.282 103 T C -0.351 174.163 174.700 -0.309 0.000 0.990 103 T CA -0.434 61.519 62.100 -0.245 0.000 1.028 103 T CB 1.857 70.593 68.868 -0.221 0.000 0.951 103 T HN 0.200 nan 8.240 nan 0.000 0.460 104 L N 4.441 125.507 121.223 -0.261 0.000 2.367 104 L HA 0.480 4.811 4.340 -0.014 0.000 0.275 104 L C -0.028 176.625 176.870 -0.362 0.000 1.129 104 L CA 0.368 55.039 54.840 -0.280 0.000 0.839 104 L CB 0.065 42.031 42.059 -0.154 0.000 1.133 104 L HN 0.468 nan 8.230 nan 0.000 0.453 105 R N 4.254 124.413 120.500 -0.568 0.000 2.867 105 R HA 0.418 4.750 4.340 -0.014 0.000 0.268 105 R C -1.567 174.581 176.300 -0.255 0.000 1.014 105 R CA -0.587 55.140 56.100 -0.623 0.000 0.946 105 R CB 1.723 31.149 30.300 -1.456 0.000 1.208 105 R HN 0.791 nan 8.270 nan 0.000 0.477 106 W N 1.852 123.069 121.300 -0.138 0.000 2.600 106 W HA 0.343 4.996 4.660 -0.011 0.000 0.325 106 W C -1.001 175.704 176.519 0.311 0.000 1.034 106 W CA -0.528 56.878 57.345 0.102 0.000 1.226 106 W CB 1.896 31.389 29.460 0.055 0.000 1.379 106 W HN 0.552 nan 8.180 nan 0.000 0.466 107 E N 4.077 124.204 120.200 -0.122 0.000 2.133 107 E HA 0.216 4.558 4.350 -0.014 0.000 0.274 107 E C -0.413 175.865 176.600 -0.536 0.000 0.930 107 E CA -0.139 56.197 56.400 -0.107 0.000 0.770 107 E CB 1.335 31.061 29.700 0.043 0.000 1.104 107 E HN 0.448 nan 8.360 nan 0.000 0.403 108 E N 0.000 120.056 120.200 -0.240 0.000 2.725 108 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 108 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 108 E CB 0.000 29.746 29.700 0.077 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440