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 1nsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.403 174.900 -0.829 0.000 0.946 1 G CA 0.000 44.425 45.100 -1.125 0.000 0.502 2 V N 1.129 120.819 119.914 -0.374 0.000 2.760 2 V HA 0.590 nan 4.120 nan 0.000 0.309 2 V C -1.666 174.387 176.094 -0.069 0.000 1.077 2 V CA -2.148 60.072 62.300 -0.132 0.000 0.910 2 V CB 2.702 34.529 31.823 0.007 0.000 1.008 2 V HN 0.090 8.114 8.190 -0.277 0.000 0.424 3 Q N 8.025 127.800 119.800 -0.041 0.000 2.256 3 Q HA 0.376 nan 4.340 nan 0.000 0.257 3 Q C -1.415 174.581 176.000 -0.007 0.000 0.936 3 Q CA -1.754 54.036 55.803 -0.022 0.000 0.903 3 Q CB 1.946 30.673 28.738 -0.018 0.000 1.263 3 Q HN 0.547 8.797 8.270 -0.032 0.000 0.440 4 V N 4.084 123.996 119.914 -0.003 0.000 2.350 4 V HA 0.335 nan 4.120 nan 0.000 0.285 4 V C -1.092 175.005 176.094 0.005 0.000 1.014 4 V CA -0.952 61.348 62.300 0.000 0.000 0.831 4 V CB -0.082 31.744 31.823 0.006 0.000 1.000 4 V HN 0.410 8.598 8.190 -0.003 0.000 0.433 5 E N 8.216 128.419 120.200 0.004 0.000 2.145 5 E HA 0.332 nan 4.350 nan 0.000 0.270 5 E C -0.615 175.988 176.600 0.006 0.000 0.906 5 E CA -1.636 54.768 56.400 0.006 0.000 0.761 5 E CB 3.112 32.816 29.700 0.006 0.000 1.116 5 E HN 0.625 8.882 8.360 0.003 0.105 0.408 6 T N 6.710 121.269 114.554 0.009 0.000 2.834 6 T HA 0.078 nan 4.350 nan 0.000 0.298 6 T C -0.373 174.330 174.700 0.005 0.000 0.966 6 T CA 1.814 63.919 62.100 0.008 0.000 1.141 6 T CB 0.000 68.876 68.868 0.012 0.000 0.905 6 T HN 0.724 8.970 8.240 0.010 0.000 0.535 7 I N 7.183 127.755 120.570 0.004 0.000 2.729 7 I HA 0.015 nan 4.170 nan 0.000 0.256 7 I C 0.454 176.572 176.117 0.002 0.000 1.115 7 I CA 1.416 62.718 61.300 0.003 0.000 1.446 7 I CB 1.383 39.385 38.000 0.004 0.000 1.176 7 I HN 0.907 9.020 8.210 0.004 0.099 0.446 8 S N -1.226 114.475 115.700 0.001 0.000 2.571 8 S HA 0.441 nan 4.470 nan 0.000 0.284 8 S C -2.393 172.204 174.600 -0.005 0.000 1.128 8 S CA -2.491 55.709 58.200 -0.001 0.000 0.970 8 S CB 1.721 64.921 63.200 -0.000 0.000 1.039 8 S HN -0.190 8.013 8.310 0.002 0.108 0.485 9 P HA 0.011 nan 4.420 nan 0.000 0.275 9 P C -1.288 175.995 177.300 -0.028 0.000 1.227 9 P CA -0.301 62.791 63.100 -0.012 0.000 0.781 9 P CB 0.705 32.401 31.700 -0.007 0.000 0.906 10 G N 1.829 110.600 108.800 -0.049 0.000 2.537 10 G HA2 0.203 nan 3.960 nan 0.000 0.297 10 G HA3 0.203 nan 3.960 nan 0.000 0.297 10 G C -0.165 174.679 174.900 -0.093 0.000 1.310 10 G CA -1.252 43.797 45.100 -0.084 0.000 1.027 10 G HN -0.133 8.131 8.290 -0.043 0.000 0.505 11 D N -2.804 117.523 120.400 -0.122 0.000 2.378 11 D HA -0.224 nan 4.640 nan 0.000 0.222 11 D C 1.370 177.611 176.300 -0.098 0.000 0.980 11 D CA 0.177 54.119 54.000 -0.097 0.000 0.907 11 D CB 0.244 40.989 40.800 -0.091 0.000 0.899 11 D HN -0.347 7.940 8.370 -0.138 0.000 0.527 12 G N -1.391 107.313 108.800 -0.160 0.000 2.184 12 G HA2 -0.359 nan 3.960 nan 0.000 0.264 12 G HA3 -0.359 nan 3.960 nan 0.000 0.264 12 G C 0.043 174.960 174.900 0.028 0.000 0.975 12 G CA 1.212 46.277 45.100 -0.058 0.000 0.642 12 G HN 0.008 8.094 8.290 -0.230 0.067 0.536 13 R N -3.973 116.460 120.500 -0.111 0.000 2.561 13 R HA 0.183 nan 4.340 nan 0.000 0.213 13 R C -0.246 176.046 176.300 -0.013 0.000 0.885 13 R CA 0.496 56.641 56.100 0.075 0.000 1.002 13 R CB 1.482 31.823 30.300 0.067 0.000 1.432 13 R HN -0.441 7.839 8.270 -0.183 -0.120 0.651 14 T N 6.373 120.792 114.554 -0.225 0.000 2.987 14 T HA 0.229 nan 4.350 nan 0.000 0.288 14 T C -1.619 172.871 174.700 -0.349 0.000 0.981 14 T CA 1.165 63.159 62.100 -0.176 0.000 1.031 14 T CB -1.482 67.304 68.868 -0.136 0.000 0.976 14 T HN -0.474 7.857 8.240 -0.217 -0.222 0.612 15 F N 5.984 125.929 119.950 -0.009 0.000 2.450 15 F HA 0.404 nan 4.527 nan 0.000 0.328 15 F C -1.759 174.032 175.800 -0.015 0.000 1.068 15 F CA -3.171 54.824 58.000 -0.008 0.000 1.007 15 F CB 0.859 39.856 39.000 -0.004 0.000 1.251 15 F HN -0.630 7.818 8.300 0.247 0.000 0.492 16 P HA 0.017 nan 4.420 nan 0.000 0.280 16 P C -1.971 175.372 177.300 0.073 0.000 1.244 16 P CA -0.593 62.550 63.100 0.072 0.000 0.784 16 P CB 0.550 32.272 31.700 0.035 0.000 0.913 17 K N 2.583 123.002 120.400 0.033 0.000 2.098 17 K HA 0.216 nan 4.320 nan 0.000 0.258 17 K C -0.190 176.413 176.600 0.006 0.000 0.973 17 K CA -1.907 54.394 56.287 0.023 0.000 0.898 17 K CB 1.580 34.090 32.500 0.016 0.000 1.057 17 K HN -0.140 8.378 8.250 0.017 -0.258 0.447 18 R N 3.782 124.289 120.500 0.011 0.000 2.504 18 R HA -0.512 nan 4.340 nan 0.000 0.291 18 R C 0.837 177.134 176.300 -0.005 0.000 0.974 18 R CA 2.225 58.331 56.100 0.008 0.000 1.077 18 R CB -0.264 30.043 30.300 0.013 0.000 0.926 18 R HN 0.568 8.848 8.270 0.016 0.000 0.407 19 G N 6.748 115.539 108.800 -0.014 0.000 2.234 19 G HA2 -0.491 nan 3.960 nan 0.000 0.235 19 G HA3 -0.491 nan 3.960 nan 0.000 0.235 19 G C -0.754 174.118 174.900 -0.046 0.000 0.997 19 G CA -0.394 44.692 45.100 -0.024 0.000 0.623 19 G HN 0.732 8.909 8.290 -0.009 0.108 0.514 20 Q N 1.599 121.366 119.800 -0.056 0.000 2.394 20 Q HA -0.040 nan 4.340 nan 0.000 0.248 20 Q C -0.500 175.415 176.000 -0.143 0.000 0.992 20 Q CA 0.389 56.144 55.803 -0.080 0.000 0.888 20 Q CB 1.042 29.740 28.738 -0.067 0.000 1.257 20 Q HN -0.316 7.733 8.270 -0.041 0.197 0.462 21 T N 4.109 118.571 114.554 -0.153 0.000 2.733 21 T HA 0.357 nan 4.350 nan 0.000 0.294 21 T C -0.783 173.759 174.700 -0.263 0.000 0.956 21 T CA 0.549 62.514 62.100 -0.225 0.000 0.987 21 T CB 0.095 68.866 68.868 -0.161 0.000 0.920 21 T HN -0.061 7.979 8.240 -0.114 0.131 0.470 22 C N 9.032 128.058 119.300 -0.458 0.000 2.325 22 C HA 0.603 nan 4.460 nan 0.000 0.347 22 C C -0.546 174.328 174.990 -0.193 0.000 1.263 22 C CA -0.450 58.352 59.018 -0.360 0.000 1.806 22 C CB -0.715 26.713 27.740 -0.519 0.000 2.405 22 C HN 0.729 8.538 8.230 -0.702 0.000 0.537 23 V N 6.910 126.786 119.914 -0.064 0.000 2.364 23 V HA 0.619 nan 4.120 nan 0.000 0.272 23 V C -1.268 174.887 176.094 0.100 0.000 1.036 23 V CA -0.263 62.044 62.300 0.013 0.000 0.880 23 V CB -0.057 31.748 31.823 -0.031 0.000 0.991 23 V HN 0.587 8.732 8.190 -0.075 0.000 0.460 24 V N 2.040 122.099 119.914 0.242 0.000 3.001 24 V HA 0.860 nan 4.120 nan 0.000 0.314 24 V C -1.745 174.524 176.094 0.293 0.000 1.099 24 V CA -2.960 59.521 62.300 0.302 0.000 0.989 24 V CB 3.528 35.634 31.823 0.472 0.000 1.040 24 V HN 1.048 9.424 8.190 0.309 0.000 0.434 25 H N 2.846 122.068 119.070 0.253 0.000 2.459 25 H HA 0.857 nan 4.556 nan 0.000 0.332 25 H C -1.706 173.775 175.328 0.257 0.000 1.094 25 H CA -1.785 54.385 56.048 0.204 0.000 1.224 25 H CB 2.619 32.437 29.762 0.093 0.000 1.449 25 H HN 0.145 8.607 8.280 0.303 0.000 0.484 26 Y N 0.784 121.306 120.300 0.371 0.000 2.512 26 Y HA 0.667 nan 4.550 nan 0.000 0.348 26 Y C -2.365 173.659 175.900 0.208 0.000 0.990 26 Y CA -2.654 55.629 58.100 0.303 0.000 1.033 26 Y CB 2.479 41.232 38.460 0.488 0.000 1.259 26 Y HN 0.511 8.920 8.280 0.216 0.000 0.461 27 T N 4.393 119.083 114.554 0.227 0.000 2.847 27 T HA 0.485 nan 4.350 nan 0.000 0.291 27 T C -1.398 173.341 174.700 0.065 0.000 0.998 27 T CA -0.560 61.569 62.100 0.048 0.000 0.967 27 T CB 1.335 70.167 68.868 -0.059 0.000 0.954 27 T HN 0.740 9.163 8.240 0.305 0.000 0.441 28 G N 4.674 113.372 108.800 -0.170 0.000 2.371 28 G HA2 0.994 nan 3.960 nan 0.000 0.326 28 G HA3 0.994 nan 3.960 nan 0.000 0.326 28 G C -2.633 171.420 174.900 -1.412 0.000 1.127 28 G CA -1.679 42.819 45.100 -1.003 0.000 0.885 28 G HN 1.032 9.204 8.290 -0.030 0.101 0.477 29 M N -0.438 118.551 119.600 -1.017 0.000 2.520 29 M HA 0.812 nan 4.480 nan 0.000 0.283 29 M C -1.455 174.823 176.300 -0.036 0.000 1.237 29 M CA -0.833 54.177 55.300 -0.483 0.000 0.885 29 M CB 4.033 36.479 32.600 -0.256 0.000 1.727 29 M HN 0.871 8.649 8.290 -0.854 0.000 0.468 30 L N -0.001 121.316 121.223 0.157 0.000 2.476 30 L HA -0.077 nan 4.340 nan 0.000 0.264 30 L C 1.595 178.499 176.870 0.056 0.000 1.224 30 L CA 0.337 55.263 54.840 0.144 0.000 0.821 30 L CB -0.152 41.985 42.059 0.130 0.000 1.101 30 L HN 0.626 8.961 8.230 0.175 0.000 0.488 31 E N 0.936 121.169 120.200 0.054 0.000 2.333 31 E HA -0.422 nan 4.350 nan 0.000 0.198 31 E C -0.009 176.603 176.600 0.020 0.000 1.007 31 E CA 2.911 59.331 56.400 0.033 0.000 0.845 31 E CB -0.381 29.342 29.700 0.038 0.000 0.766 31 E HN 0.532 8.933 8.360 0.069 0.000 0.507 32 D N -3.940 116.473 120.400 0.023 0.000 2.328 32 D HA -0.096 nan 4.640 nan 0.000 0.226 32 D C 0.648 176.951 176.300 0.004 0.000 1.066 32 D CA -0.572 53.436 54.000 0.014 0.000 0.861 32 D CB -0.784 40.026 40.800 0.018 0.000 0.912 32 D HN -0.537 7.814 8.370 0.033 0.039 0.521 33 G N 0.461 109.258 108.800 -0.004 0.000 2.175 33 G HA2 -0.466 nan 3.960 nan 0.000 0.244 33 G HA3 -0.466 nan 3.960 nan 0.000 0.244 33 G C -0.764 174.119 174.900 -0.027 0.000 0.982 33 G CA -0.196 44.890 45.100 -0.023 0.000 0.641 33 G HN 0.272 8.378 8.290 -0.001 0.184 0.527 34 K N 2.720 123.119 120.400 -0.003 0.000 2.402 34 K HA -0.199 nan 4.320 nan 0.000 0.285 34 K C -0.742 175.852 176.600 -0.011 0.000 1.054 34 K CA 0.078 56.370 56.287 0.009 0.000 1.001 34 K CB 0.195 32.721 32.500 0.043 0.000 0.946 34 K HN -0.663 7.727 8.250 0.012 -0.133 0.473 35 K N 6.477 126.844 120.400 -0.055 0.000 2.322 35 K HA 0.008 nan 4.320 nan 0.000 0.283 35 K C -0.000 176.572 176.600 -0.046 0.000 1.042 35 K CA 0.862 57.061 56.287 -0.147 0.000 0.958 35 K CB 0.476 32.898 32.500 -0.130 0.000 0.984 35 K HN 0.327 8.552 8.250 -0.041 0.000 0.473 36 F N 3.078 123.009 119.950 -0.032 0.000 2.712 36 F HA 0.388 nan 4.527 nan 0.000 0.297 36 F C -0.296 175.513 175.800 0.015 0.000 1.114 36 F CA -0.929 57.061 58.000 -0.017 0.000 1.305 36 F CB 1.251 40.230 39.000 -0.034 0.000 1.086 36 F HN 0.488 8.320 8.300 -0.781 0.000 0.599 37 D N -0.754 119.609 120.400 -0.063 0.000 2.769 37 D HA 0.128 nan 4.640 nan 0.000 0.219 37 D C -2.539 173.734 176.300 -0.046 0.000 1.245 37 D CA 0.202 54.262 54.000 0.101 0.000 0.801 37 D CB 2.937 43.991 40.800 0.424 0.000 1.598 37 D HN -0.740 7.327 8.370 -0.506 0.000 0.485 38 S N 1.848 117.473 115.700 -0.125 0.000 2.603 38 S HA 0.459 nan 4.470 nan 0.000 0.274 38 S C 0.168 174.549 174.600 -0.366 0.000 1.168 38 S CA -1.356 56.657 58.200 -0.311 0.000 0.963 38 S CB 1.602 64.685 63.200 -0.194 0.000 1.078 38 S HN -0.147 8.125 8.310 -0.063 0.000 0.477 39 S N 7.800 123.120 115.700 -0.633 0.000 2.447 39 S HA -0.192 nan 4.470 nan 0.000 0.233 39 S C 1.473 176.054 174.600 -0.033 0.000 1.006 39 S CA 3.092 61.153 58.200 -0.232 0.000 0.957 39 S CB 0.237 63.390 63.200 -0.079 0.000 0.773 39 S HN 0.847 8.453 8.310 -1.172 0.000 0.507 40 R N 0.282 120.660 120.500 -0.202 0.000 2.115 40 R HA -0.158 nan 4.340 nan 0.000 0.226 40 R C 2.792 179.010 176.300 -0.136 0.000 1.100 40 R CA 2.763 58.685 56.100 -0.297 0.000 0.980 40 R CB -0.253 29.815 30.300 -0.387 0.000 0.875 40 R HN -0.706 7.358 8.270 -0.262 0.049 0.445 41 D N -0.085 120.249 120.400 -0.109 0.000 2.263 41 D HA -0.168 nan 4.640 nan 0.000 0.208 41 D C 0.686 176.972 176.300 -0.023 0.000 0.971 41 D CA 2.714 56.678 54.000 -0.061 0.000 0.867 41 D CB -0.823 39.943 40.800 -0.056 0.000 0.929 41 D HN -0.521 7.766 8.370 -0.139 0.000 0.492 42 R N -5.050 115.448 120.500 -0.004 0.000 2.334 42 R HA 0.183 nan 4.340 nan 0.000 0.212 42 R C -0.759 175.578 176.300 0.060 0.000 0.897 42 R CA -0.214 55.906 56.100 0.033 0.000 1.056 42 R CB 0.273 30.604 30.300 0.052 0.000 1.046 42 R HN -0.122 7.984 8.270 -0.021 0.152 0.513 43 N N -4.245 114.499 118.700 0.074 0.000 2.815 43 N HA -0.376 nan 4.740 nan 0.000 0.247 43 N C -1.236 174.378 175.510 0.173 0.000 1.030 43 N CA 1.874 54.992 53.050 0.114 0.000 0.881 43 N CB -1.043 37.482 38.487 0.063 0.000 1.134 43 N HN -0.107 8.103 8.380 0.036 0.192 0.582 44 K N -1.420 119.087 120.400 0.179 0.000 2.376 44 K HA 0.448 nan 4.320 nan 0.000 0.257 44 K C -2.791 173.865 176.600 0.095 0.000 0.939 44 K CA -2.799 53.559 56.287 0.118 0.000 0.809 44 K CB 1.073 33.625 32.500 0.085 0.000 1.121 44 K HN -0.864 7.400 8.250 0.166 0.086 0.425 45 P HA -0.042 nan 4.420 nan 0.000 0.271 45 P C -1.654 175.733 177.300 0.145 0.000 1.233 45 P CA -0.280 62.722 63.100 -0.165 0.000 0.789 45 P CB 0.501 32.056 31.700 -0.241 0.000 0.951 46 F N 2.746 122.780 119.950 0.139 0.000 2.436 46 F HA 0.270 nan 4.527 nan 0.000 0.340 46 F C -1.922 174.032 175.800 0.256 0.000 1.113 46 F CA -1.399 56.759 58.000 0.263 0.000 1.022 46 F CB 3.275 42.572 39.000 0.494 0.000 1.128 46 F HN 0.724 9.244 8.300 0.367 0.000 0.466 47 K N 6.311 126.400 120.400 -0.520 0.000 2.259 47 K HA 0.719 nan 4.320 nan 0.000 0.252 47 K C -1.398 174.880 176.600 -0.538 0.000 0.936 47 K CA -1.113 54.946 56.287 -0.379 0.000 0.810 47 K CB 2.402 34.764 32.500 -0.229 0.000 1.143 47 K HN 0.266 8.151 8.250 -0.607 0.000 0.427 48 F N -1.574 118.157 119.950 -0.364 0.000 2.641 48 F HA 0.279 nan 4.527 nan 0.000 0.308 48 F C -2.463 173.299 175.800 -0.064 0.000 1.105 48 F CA -1.849 56.022 58.000 -0.216 0.000 0.964 48 F CB 2.801 41.750 39.000 -0.085 0.000 1.294 48 F HN 0.361 8.453 8.300 -0.347 0.000 0.442 49 M N 2.109 121.656 119.600 -0.089 0.000 2.146 49 M HA 0.350 nan 4.480 nan 0.000 0.357 49 M C -1.193 175.083 176.300 -0.039 0.000 1.261 49 M CA -0.750 54.467 55.300 -0.138 0.000 1.106 49 M CB 1.224 33.795 32.600 -0.049 0.000 1.612 49 M HN -0.110 8.552 8.290 0.053 -0.340 0.470 50 L N 5.817 126.961 121.223 -0.132 0.000 2.456 50 L HA -0.212 nan 4.340 nan 0.000 0.272 50 L C 0.238 177.154 176.870 0.077 0.000 1.189 50 L CA 1.132 55.992 54.840 0.033 0.000 0.846 50 L CB 0.865 42.914 42.059 -0.016 0.000 1.111 50 L HN 0.548 8.644 8.230 -0.223 0.000 0.475 51 G N 4.357 113.233 108.800 0.126 0.000 2.176 51 G HA2 -0.454 nan 3.960 nan 0.000 0.252 51 G HA3 -0.454 nan 3.960 nan 0.000 0.252 51 G C -0.049 174.886 174.900 0.058 0.000 1.024 51 G CA 1.216 46.362 45.100 0.077 0.000 0.755 51 G HN 0.450 9.106 8.290 0.194 -0.249 0.507 52 K N -1.183 119.264 120.400 0.079 0.000 2.447 52 K HA 0.177 nan 4.320 nan 0.000 0.205 52 K C -0.213 176.416 176.600 0.048 0.000 1.059 52 K CA -1.501 54.818 56.287 0.054 0.000 1.065 52 K CB 0.474 33.007 32.500 0.054 0.000 0.885 52 K HN -0.361 7.930 8.250 0.122 0.032 0.545 53 Q N -2.591 117.239 119.800 0.050 0.000 2.480 53 Q HA -0.346 nan 4.340 nan 0.000 0.265 53 Q C -0.459 175.552 176.000 0.018 0.000 1.072 53 Q CA 1.223 57.039 55.803 0.020 0.000 1.018 53 Q CB -1.985 26.753 28.738 0.001 0.000 1.433 53 Q HN 0.200 8.518 8.270 0.058 -0.014 0.513 54 E N -2.873 117.360 120.200 0.055 0.000 2.152 54 E HA -0.162 nan 4.350 nan 0.000 0.192 54 E C -0.271 176.310 176.600 -0.032 0.000 0.983 54 E CA 0.946 57.373 56.400 0.046 0.000 0.818 54 E CB 0.641 30.415 29.700 0.123 0.000 0.758 54 E HN 0.568 8.922 8.360 0.095 0.063 0.467 55 V N -7.424 112.434 119.914 -0.094 0.000 3.074 55 V HA 0.303 nan 4.120 nan 0.000 0.314 55 V C -0.871 175.085 176.094 -0.230 0.000 1.117 55 V CA -3.158 58.970 62.300 -0.286 0.000 1.014 55 V CB 2.637 34.102 31.823 -0.597 0.000 1.057 55 V HN -0.628 7.513 8.190 -0.021 0.036 0.438 56 I N -5.005 115.369 120.570 -0.327 0.000 2.932 56 I HA 0.021 nan 4.170 nan 0.000 0.295 56 I C 0.894 176.941 176.117 -0.116 0.000 1.227 56 I CA 0.318 61.460 61.300 -0.263 0.000 1.429 56 I CB 0.181 37.937 38.000 -0.407 0.000 1.339 56 I HN -0.171 7.762 8.210 -0.461 0.000 0.589 57 R N 5.113 125.546 120.500 -0.112 0.000 2.103 57 R HA -0.439 nan 4.340 nan 0.000 0.242 57 R C 1.891 178.226 176.300 0.057 0.000 1.142 57 R CA 3.406 59.452 56.100 -0.090 0.000 0.960 57 R CB -0.304 29.821 30.300 -0.292 0.000 0.858 57 R HN 0.721 8.896 8.270 -0.160 0.000 0.439 58 G N -2.815 106.082 108.800 0.162 0.000 2.442 58 G HA2 -0.298 nan 3.960 nan 0.000 0.219 58 G HA3 -0.298 nan 3.960 nan 0.000 0.219 58 G C 1.190 176.193 174.900 0.172 0.000 1.141 58 G CA 1.949 47.206 45.100 0.262 0.000 0.763 58 G HN 0.272 8.617 8.290 0.106 0.009 0.554 59 W N 1.204 122.421 121.300 -0.138 0.000 2.381 59 W HA -0.226 nan 4.660 nan 0.000 0.301 59 W C 2.052 178.535 176.519 -0.061 0.000 1.205 59 W CA 3.753 60.974 57.345 -0.206 0.000 1.285 59 W CB -0.026 29.159 29.460 -0.459 0.000 1.133 59 W HN -0.466 7.863 8.180 0.263 0.008 0.521 60 E N -0.947 119.371 120.200 0.195 0.000 2.058 60 E HA -0.399 nan 4.350 nan 0.000 0.194 60 E C 2.764 179.454 176.600 0.150 0.000 0.997 60 E CA 3.760 60.276 56.400 0.192 0.000 0.801 60 E CB -0.247 29.523 29.700 0.117 0.000 0.746 60 E HN -0.365 8.020 8.360 0.156 0.069 0.450 61 E N -2.281 117.992 120.200 0.122 0.000 2.122 61 E HA -0.154 nan 4.350 nan 0.000 0.190 61 E C 2.717 179.370 176.600 0.087 0.000 0.977 61 E CA 1.708 58.174 56.400 0.110 0.000 0.820 61 E CB 0.138 29.929 29.700 0.150 0.000 0.770 61 E HN 0.105 8.540 8.360 0.125 0.000 0.462 62 G N -0.222 108.616 108.800 0.063 0.000 2.404 62 G HA2 -0.189 nan 3.960 nan 0.000 0.215 62 G HA3 -0.189 nan 3.960 nan 0.000 0.215 62 G C 1.834 176.730 174.900 -0.007 0.000 1.174 62 G CA 1.830 46.931 45.100 0.001 0.000 0.780 62 G HN -0.150 8.084 8.290 0.080 0.104 0.537 63 V N 2.590 122.503 119.914 -0.002 0.000 2.548 63 V HA -0.227 nan 4.120 nan 0.000 0.249 63 V C 2.280 178.444 176.094 0.117 0.000 1.055 63 V CA 2.759 65.087 62.300 0.046 0.000 1.065 63 V CB -1.115 30.810 31.823 0.170 0.000 0.681 63 V HN 0.098 8.182 8.190 0.001 0.107 0.462 64 A N -0.035 122.863 122.820 0.129 0.000 1.978 64 A HA -0.236 nan 4.320 nan 0.000 0.220 64 A C 0.620 178.298 177.584 0.158 0.000 1.170 64 A CA 2.877 54.992 52.037 0.130 0.000 0.636 64 A CB -0.432 18.626 19.000 0.096 0.000 0.810 64 A HN -0.337 7.891 8.150 0.130 0.000 0.448 65 Q N -5.023 114.861 119.800 0.139 0.000 2.222 65 Q HA 0.029 nan 4.340 nan 0.000 0.206 65 Q C -0.174 176.023 176.000 0.327 0.000 0.877 65 Q CA -0.570 55.334 55.803 0.167 0.000 0.958 65 Q CB 0.111 28.886 28.738 0.062 0.000 1.075 65 Q HN -0.438 7.864 8.270 0.105 0.031 0.483 66 M N 1.359 121.121 119.600 0.270 0.000 2.478 66 M HA 0.187 nan 4.480 nan 0.000 0.327 66 M C -0.841 175.446 176.300 -0.022 0.000 1.187 66 M CA 0.331 55.717 55.300 0.144 0.000 1.022 66 M CB 2.628 35.251 32.600 0.039 0.000 1.629 66 M HN -0.306 7.934 8.290 0.225 0.186 0.461 67 S N -0.161 115.347 115.700 -0.319 0.000 2.621 67 S HA 0.698 nan 4.470 nan 0.000 0.302 67 S C -0.178 174.240 174.600 -0.304 0.000 1.093 67 S CA -1.655 56.151 58.200 -0.656 0.000 1.017 67 S CB 2.428 64.983 63.200 -1.074 0.000 1.077 67 S HN 0.468 8.984 8.310 -0.176 -0.311 0.517 68 V N 0.940 120.699 119.914 -0.259 0.000 2.644 68 V HA -0.292 nan 4.120 nan 0.000 0.305 68 V C 0.684 176.715 176.094 -0.106 0.000 1.053 68 V CA 2.759 64.976 62.300 -0.139 0.000 1.186 68 V CB -1.267 30.488 31.823 -0.113 0.000 0.895 68 V HN 0.304 8.299 8.190 -0.325 0.000 0.490 69 G N 5.497 114.260 108.800 -0.062 0.000 2.234 69 G HA2 -0.469 nan 3.960 nan 0.000 0.235 69 G HA3 -0.469 nan 3.960 nan 0.000 0.235 69 G C -1.210 173.671 174.900 -0.031 0.000 0.997 69 G CA 0.076 45.153 45.100 -0.039 0.000 0.623 69 G HN 0.815 9.076 8.290 -0.048 0.000 0.514 70 Q N 2.154 121.926 119.800 -0.047 0.000 2.304 70 Q HA -0.108 nan 4.340 nan 0.000 0.260 70 Q C -1.702 174.291 176.000 -0.011 0.000 0.965 70 Q CA 0.067 55.850 55.803 -0.033 0.000 0.898 70 Q CB 1.095 29.805 28.738 -0.047 0.000 1.196 70 Q HN -0.420 7.717 8.270 -0.072 0.090 0.402 71 R N 6.493 126.992 120.500 -0.002 0.000 2.265 71 R HA 0.632 nan 4.340 nan 0.000 0.328 71 R C -2.148 174.153 176.300 0.002 0.000 0.969 71 R CA -1.261 54.844 56.100 0.008 0.000 0.832 71 R CB 2.089 32.398 30.300 0.015 0.000 1.139 71 R HN 0.537 8.700 8.270 -0.004 0.105 0.457 72 A N 6.273 129.090 122.820 -0.005 0.000 2.430 72 A HA 0.823 nan 4.320 nan 0.000 0.300 72 A C -2.871 174.711 177.584 -0.004 0.000 1.124 72 A CA -2.024 50.009 52.037 -0.008 0.000 0.766 72 A CB 4.286 23.276 19.000 -0.017 0.000 1.328 72 A HN 1.006 9.151 8.150 -0.008 0.000 0.424 73 K N -0.084 120.318 120.400 0.002 0.000 2.367 73 K HA 0.643 nan 4.320 nan 0.000 0.263 73 K C -1.618 174.992 176.600 0.017 0.000 1.000 73 K CA -1.417 54.880 56.287 0.017 0.000 0.891 73 K CB 1.848 34.357 32.500 0.016 0.000 1.117 73 K HN 0.498 8.629 8.250 0.001 0.119 0.443 74 L N 8.079 129.323 121.223 0.034 0.000 2.261 74 L HA 0.388 nan 4.340 nan 0.000 0.289 74 L C -1.404 175.528 176.870 0.103 0.000 1.059 74 L CA -0.800 54.063 54.840 0.039 0.000 0.816 74 L CB -0.054 41.990 42.059 -0.024 0.000 1.191 74 L HN 0.924 9.187 8.230 0.054 0.000 0.431 75 T N 8.853 123.445 114.554 0.063 0.000 2.738 75 T HA 0.436 nan 4.350 nan 0.000 0.298 75 T C -1.096 173.641 174.700 0.062 0.000 0.962 75 T CA 0.415 62.554 62.100 0.066 0.000 0.972 75 T CB -0.242 68.644 68.868 0.029 0.000 0.928 75 T HN 0.577 8.838 8.240 0.034 0.000 0.474 76 I N 8.125 128.765 120.570 0.117 0.000 2.362 76 I HA 0.497 nan 4.170 nan 0.000 0.289 76 I C -1.303 174.861 176.117 0.078 0.000 0.994 76 I CA -1.469 59.897 61.300 0.110 0.000 1.158 76 I CB 2.176 40.315 38.000 0.232 0.000 1.315 76 I HN 1.131 9.433 8.210 0.154 0.000 0.451 77 S N 7.438 123.136 115.700 -0.003 0.000 2.572 77 S HA 0.126 nan 4.470 nan 0.000 0.279 77 S C -0.104 174.546 174.600 0.083 0.000 1.341 77 S CA -1.594 56.611 58.200 0.009 0.000 1.043 77 S CB 1.041 64.190 63.200 -0.084 0.000 0.887 77 S HN -0.123 8.135 8.310 -0.086 0.000 0.516 78 P HA -0.205 nan 4.420 nan 0.000 0.218 78 P C 1.095 178.458 177.300 0.106 0.000 1.146 78 P CA 2.453 65.614 63.100 0.103 0.000 0.813 78 P CB 0.035 31.804 31.700 0.115 0.000 0.778 79 D N -1.328 119.162 120.400 0.150 0.000 2.178 79 D HA -0.220 nan 4.640 nan 0.000 0.201 79 D C 1.115 177.595 176.300 0.299 0.000 0.980 79 D CA 2.748 56.877 54.000 0.214 0.000 0.842 79 D CB -0.127 40.841 40.800 0.280 0.000 0.948 79 D HN -0.398 8.023 8.370 0.132 0.027 0.472 80 Y N -3.340 116.951 120.300 -0.016 0.000 2.625 80 Y HA 0.051 nan 4.550 nan 0.000 0.285 80 Y C -1.758 174.090 175.900 -0.087 0.000 1.168 80 Y CA -1.374 56.706 58.100 -0.033 0.000 1.250 80 Y CB -0.702 37.759 38.460 0.001 0.000 1.130 80 Y HN -0.259 8.097 8.280 0.358 0.139 0.526 81 A N 0.821 123.640 122.820 -0.002 0.000 2.043 81 A HA 0.283 nan 4.320 nan 0.000 0.183 81 A C -0.954 176.320 177.584 -0.517 0.000 1.568 81 A CA 0.718 52.596 52.037 -0.265 0.000 1.796 81 A CB 0.542 19.489 19.000 -0.090 0.000 1.908 81 A HN -0.520 7.475 8.150 0.058 0.189 0.851 82 Y N -1.260 119.058 120.300 0.030 0.000 2.481 82 Y HA 0.174 nan 4.550 nan 0.000 0.247 82 Y C 0.374 176.253 175.900 -0.035 0.000 1.151 82 Y CA -0.445 57.650 58.100 -0.008 0.000 1.238 82 Y CB 1.734 40.182 38.460 -0.021 0.000 1.179 82 Y HN 0.188 8.470 8.280 0.003 0.000 0.524 83 G N -0.320 108.507 108.800 0.044 0.000 2.575 83 G HA2 -0.479 nan 3.960 nan 0.000 0.267 83 G HA3 -0.479 nan 3.960 nan 0.000 0.267 83 G C -0.425 174.355 174.900 -0.201 0.000 1.264 83 G CA 0.331 45.409 45.100 -0.037 0.000 0.935 83 G HN -0.119 8.113 8.290 0.038 0.081 0.568 84 A N 0.694 123.332 122.820 -0.302 0.000 1.968 84 A HA -0.057 nan 4.320 nan 0.000 0.217 84 A C 0.835 178.234 177.584 -0.308 0.000 1.169 84 A CA 2.645 54.312 52.037 -0.615 0.000 0.638 84 A CB -0.270 18.544 19.000 -0.310 0.000 0.812 84 A HN 0.457 8.512 8.150 -0.159 0.000 0.446 85 T N -7.113 107.360 114.554 -0.136 0.000 2.896 85 T HA -0.063 nan 4.350 nan 0.000 0.263 85 T C 1.284 175.952 174.700 -0.054 0.000 1.050 85 T CA 0.240 62.297 62.100 -0.071 0.000 1.140 85 T CB 0.363 69.209 68.868 -0.038 0.000 0.877 85 T HN -0.173 7.985 8.240 -0.104 0.020 0.457 86 G N 4.809 113.604 108.800 -0.008 0.000 2.528 86 G HA2 -0.423 nan 3.960 nan 0.000 0.262 86 G HA3 -0.423 nan 3.960 nan 0.000 0.262 86 G C -1.783 173.112 174.900 -0.007 0.000 1.200 86 G CA 0.009 45.129 45.100 0.033 0.000 0.951 86 G HN -0.323 7.971 8.290 0.007 0.000 0.566 87 H N 2.271 121.184 119.070 -0.263 0.000 3.078 87 H HA 0.412 nan 4.556 nan 0.000 0.319 87 H C -2.574 172.622 175.328 -0.220 0.000 0.995 87 H CA -2.494 53.361 56.048 -0.321 0.000 1.417 87 H CB 1.884 31.284 29.762 -0.603 0.000 1.598 87 H HN 0.076 8.182 8.280 -0.100 0.114 0.515 88 P HA -0.100 nan 4.420 nan 0.000 0.262 88 P C -0.234 176.978 177.300 -0.147 0.000 1.199 88 P CA 0.969 63.952 63.100 -0.196 0.000 0.763 88 P CB -0.180 31.399 31.700 -0.202 0.000 0.790 89 G N 2.555 111.301 108.800 -0.090 0.000 2.217 89 G HA2 -0.378 nan 3.960 nan 0.000 0.246 89 G HA3 -0.378 nan 3.960 nan 0.000 0.246 89 G C -0.799 174.071 174.900 -0.049 0.000 0.990 89 G CA 0.324 45.388 45.100 -0.059 0.000 0.627 89 G HN 0.372 8.613 8.290 -0.081 0.000 0.522 90 I N -1.172 119.358 120.570 -0.067 0.000 3.623 90 I HA 0.227 nan 4.170 nan 0.000 0.253 90 I C -0.724 175.282 176.117 -0.185 0.000 1.144 90 I CA 0.644 61.884 61.300 -0.101 0.000 1.461 90 I CB 2.451 40.393 38.000 -0.097 0.000 1.575 90 I HN -0.239 7.840 8.210 -0.079 0.084 0.445 91 I N -0.560 119.874 120.570 -0.226 0.000 2.362 91 I HA 0.535 nan 4.170 nan 0.000 0.289 91 I C -2.359 173.691 176.117 -0.111 0.000 0.994 91 I CA -4.665 56.491 61.300 -0.240 0.000 1.158 91 I CB 0.220 38.008 38.000 -0.353 0.000 1.315 91 I HN -0.156 7.950 8.210 -0.173 0.000 0.451 92 P HA 0.284 nan 4.420 nan 0.000 0.273 92 P C -2.122 175.182 177.300 0.007 0.000 1.250 92 P CA -1.884 61.208 63.100 -0.014 0.000 0.793 92 P CB -1.028 30.678 31.700 0.010 0.000 1.011 93 P HA -0.121 nan 4.420 nan 0.000 0.268 93 P C -0.652 176.712 177.300 0.107 0.000 1.205 93 P CA 0.375 63.482 63.100 0.012 0.000 0.771 93 P CB 0.209 31.964 31.700 0.091 0.000 0.858 94 H N -2.843 116.257 119.070 0.050 0.000 2.820 94 H HA -0.466 nan 4.556 nan 0.000 0.295 94 H C -0.900 174.460 175.328 0.054 0.000 1.187 94 H CA 1.310 57.388 56.048 0.051 0.000 1.144 94 H CB -2.422 27.362 29.762 0.036 0.000 1.354 94 H HN 0.295 8.407 8.280 -0.281 0.000 0.395 95 A N -0.639 122.256 122.820 0.125 0.000 2.362 95 A HA 0.124 nan 4.320 nan 0.000 0.276 95 A C -0.575 177.078 177.584 0.115 0.000 1.153 95 A CA -0.394 51.709 52.037 0.110 0.000 0.813 95 A CB 0.680 19.729 19.000 0.082 0.000 1.081 95 A HN -0.546 7.638 8.150 0.091 0.020 0.507 96 T N 5.506 120.121 114.554 0.101 0.000 2.814 96 T HA 0.061 nan 4.350 nan 0.000 0.297 96 T C -1.025 173.743 174.700 0.113 0.000 0.956 96 T CA 1.032 63.190 62.100 0.097 0.000 1.123 96 T CB 0.091 69.000 68.868 0.069 0.000 0.902 96 T HN 0.252 8.548 8.240 0.092 0.000 0.528 97 L N 5.616 126.928 121.223 0.149 0.000 2.334 97 L HA 0.844 nan 4.340 nan 0.000 0.272 97 L C -1.389 175.553 176.870 0.121 0.000 1.020 97 L CA -1.048 53.889 54.840 0.161 0.000 0.812 97 L CB 2.660 44.883 42.059 0.272 0.000 1.264 97 L HN 0.483 8.808 8.230 0.157 0.000 0.439 98 V N 0.531 120.439 119.914 -0.009 0.000 2.443 98 V HA 0.617 nan 4.120 nan 0.000 0.293 98 V C -1.499 174.520 176.094 -0.125 0.000 1.021 98 V CA -0.978 61.322 62.300 -0.000 0.000 0.848 98 V CB 1.632 33.449 31.823 -0.010 0.000 0.998 98 V HN 0.680 8.831 8.190 -0.066 0.000 0.424 99 F N 7.000 126.994 119.950 0.073 0.000 2.444 99 F HA 0.515 nan 4.527 nan 0.000 0.342 99 F C -1.800 174.005 175.800 0.008 0.000 1.121 99 F CA -1.514 56.530 58.000 0.074 0.000 0.997 99 F CB 3.183 42.263 39.000 0.133 0.000 1.130 99 F HN 0.967 9.462 8.300 0.326 0.000 0.454 100 D N 4.982 125.500 120.400 0.195 0.000 2.380 100 D HA 0.352 nan 4.640 nan 0.000 0.230 100 D C -1.981 174.412 176.300 0.156 0.000 1.154 100 D CA -0.586 53.483 54.000 0.115 0.000 0.859 100 D CB 0.911 41.744 40.800 0.056 0.000 1.045 100 D HN 0.498 8.968 8.370 0.168 0.000 0.495 101 V N 5.049 125.008 119.914 0.074 0.000 2.638 101 V HA 0.796 nan 4.120 nan 0.000 0.306 101 V C -3.162 172.952 176.094 0.033 0.000 1.052 101 V CA -2.311 60.020 62.300 0.053 0.000 0.885 101 V CB 3.959 35.656 31.823 -0.210 0.000 0.999 101 V HN 0.345 8.553 8.190 0.030 0.000 0.424 102 E N 8.316 128.576 120.200 0.101 0.000 2.145 102 E HA 0.652 nan 4.350 nan 0.000 0.270 102 E C -2.267 174.387 176.600 0.090 0.000 0.906 102 E CA -2.245 54.204 56.400 0.082 0.000 0.761 102 E CB 3.694 33.458 29.700 0.106 0.000 1.116 102 E HN 0.583 9.047 8.360 0.173 0.000 0.408 103 L N 8.363 129.611 121.223 0.043 0.000 2.385 103 L HA 0.212 nan 4.340 nan 0.000 0.285 103 L C -1.103 175.779 176.870 0.020 0.000 1.125 103 L CA -0.396 54.466 54.840 0.037 0.000 0.890 103 L CB -0.280 41.779 42.059 0.000 0.000 1.251 103 L HN 0.531 8.772 8.230 0.018 0.000 0.445 104 L N 7.481 128.724 121.223 0.033 0.000 2.044 104 L HA -0.156 nan 4.340 nan 0.000 0.205 104 L C 0.052 176.915 176.870 -0.011 0.000 1.075 104 L CA 2.445 57.294 54.840 0.014 0.000 0.747 104 L CB 0.298 42.361 42.059 0.007 0.000 0.903 104 L HN 0.744 9.008 8.230 0.056 0.000 0.435 105 K N -6.707 113.681 120.400 -0.021 0.000 2.615 105 K HA 0.178 nan 4.320 nan 0.000 0.291 105 K C -2.500 174.070 176.600 -0.050 0.000 1.017 105 K CA -1.082 55.183 56.287 -0.036 0.000 0.882 105 K CB 2.790 35.270 32.500 -0.034 0.000 1.522 105 K HN -0.622 7.620 8.250 -0.013 0.000 0.412 106 L N 0.512 121.702 121.223 -0.055 0.000 2.329 106 L HA 0.645 nan 4.340 nan 0.000 0.279 106 L C -1.035 175.798 176.870 -0.062 0.000 1.014 106 L CA -0.832 53.968 54.840 -0.067 0.000 0.814 106 L CB 1.471 43.495 42.059 -0.058 0.000 1.257 106 L HN 0.217 8.417 8.230 -0.050 0.000 0.424 107 E N 0.000 120.155 120.200 -0.076 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 107 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 107 E HN 0.000 8.195 8.360 -0.097 0.107 0.440