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 1voz_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 9 N N 0.887 119.580 118.700 -0.012 0.000 4.119 9 N HA -0.168 4.572 4.740 -0.000 0.000 0.319 9 N C -1.700 173.805 175.510 -0.009 0.000 2.191 9 N CA 0.766 53.809 53.050 -0.011 0.000 2.993 9 N CB -0.015 38.468 38.487 -0.007 0.000 0.292 9 N HN 0.422 nan 8.380 nan 0.000 0.761 10 L N 1.505 122.722 121.223 -0.010 0.000 2.545 10 L HA 0.310 4.650 4.340 -0.000 0.000 0.258 10 L C 0.772 177.642 176.870 -0.001 0.000 0.942 10 L CA -0.312 54.525 54.840 -0.004 0.000 0.855 10 L CB 2.082 44.136 42.059 -0.008 0.000 1.374 10 L HN 0.653 nan 8.230 nan 0.000 0.411 11 S N 2.190 117.894 115.700 0.007 0.000 2.421 11 S HA 0.080 4.550 4.470 -0.000 0.000 0.224 11 S C 1.434 176.047 174.600 0.021 0.000 1.035 11 S CA 0.830 59.036 58.200 0.011 0.000 0.953 11 S CB 0.232 63.438 63.200 0.009 0.000 0.810 11 S HN 0.749 nan 8.310 nan 0.000 0.497 12 A N 0.928 123.765 122.820 0.028 0.000 2.258 12 A HA 0.251 4.571 4.320 -0.000 0.000 0.206 12 A C 1.555 179.186 177.584 0.078 0.000 1.222 12 A CA 0.305 52.369 52.037 0.045 0.000 0.822 12 A CB -0.627 18.399 19.000 0.044 0.000 0.804 12 A HN 0.480 nan 8.150 nan 0.000 0.483 13 L N -1.415 119.841 121.223 0.055 0.000 2.558 13 L HA 0.003 4.343 4.340 -0.000 0.000 0.225 13 L C 2.197 179.113 176.870 0.076 0.000 1.128 13 L CA 0.570 55.443 54.840 0.055 0.000 0.868 13 L CB -0.210 41.831 42.059 -0.031 0.000 1.006 13 L HN 0.565 nan 8.230 nan 0.000 0.454 14 K N 0.351 120.785 120.400 0.056 0.000 1.969 14 K HA -0.271 4.049 4.320 -0.000 0.000 0.223 14 K C 2.199 178.835 176.600 0.060 0.000 1.048 14 K CA 1.492 57.805 56.287 0.044 0.000 0.983 14 K CB -0.243 32.274 32.500 0.029 0.000 0.738 14 K HN 0.052 nan 8.250 nan 0.000 0.446 15 R N 0.065 120.598 120.500 0.055 0.000 2.193 15 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 15 R C 2.237 178.576 176.300 0.065 0.000 1.110 15 R CA 1.324 57.449 56.100 0.042 0.000 0.988 15 R CB -0.581 29.730 30.300 0.017 0.000 0.871 15 R HN 0.512 nan 8.270 nan 0.000 0.458 16 H N 0.940 120.009 119.070 -0.001 0.000 2.326 16 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 16 H C 0.400 175.728 175.328 -0.000 0.000 1.081 16 H CA 1.249 57.297 56.048 -0.000 0.000 1.334 16 H CB 0.098 29.860 29.762 -0.000 0.000 1.385 16 H HN 0.034 nan 8.280 nan 0.000 0.504 17 R N 1.342 121.964 120.500 0.203 0.000 4.739 17 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 17 R C 0.797 177.142 176.300 0.074 0.000 2.125 17 R CA 0.213 56.378 56.100 0.108 0.000 1.743 17 R CB 0.131 30.457 30.300 0.042 0.000 1.271 17 R HN 0.588 nan 8.270 nan 0.000 0.746 18 Q N -1.798 118.047 119.800 0.076 0.000 2.398 18 Q HA -0.010 4.330 4.340 -0.000 0.000 0.238 18 Q C 1.581 177.597 176.000 0.027 0.000 0.761 18 Q CA 0.396 56.222 55.803 0.038 0.000 0.960 18 Q CB 0.528 29.281 28.738 0.025 0.000 1.288 18 Q HN 0.356 nan 8.270 nan 0.000 0.503 19 S N 1.223 116.937 115.700 0.024 0.000 2.507 19 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 19 S C 1.780 176.392 174.600 0.020 0.000 0.988 19 S CA 0.447 58.651 58.200 0.006 0.000 0.944 19 S CB -0.171 63.013 63.200 -0.026 0.000 0.762 19 S HN 0.320 nan 8.310 nan 0.000 0.526 20 L N 0.882 122.129 121.223 0.039 0.000 2.017 20 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 20 L C 1.533 178.415 176.870 0.021 0.000 1.073 20 L CA 1.525 56.386 54.840 0.035 0.000 0.745 20 L CB -0.165 41.918 42.059 0.040 0.000 0.894 20 L HN 0.216 nan 8.230 nan 0.000 0.432 21 K N -0.991 119.420 120.400 0.018 0.000 2.576 21 K HA 0.092 4.412 4.320 -0.000 0.000 0.209 21 K C 1.268 177.873 176.600 0.008 0.000 1.049 21 K CA -0.209 56.085 56.287 0.012 0.000 1.140 21 K CB 0.470 32.976 32.500 0.011 0.000 0.871 21 K HN 0.234 nan 8.250 nan 0.000 0.479 22 R N 0.671 121.176 120.500 0.007 0.000 2.087 22 R HA 0.072 4.412 4.340 -0.000 0.000 0.216 22 R C 1.730 178.031 176.300 0.002 0.000 1.114 22 R CA 0.703 56.805 56.100 0.003 0.000 1.002 22 R CB 0.279 30.579 30.300 -0.001 0.000 0.903 22 R HN -0.088 nan 8.270 nan 0.000 0.445 23 R N 1.080 121.582 120.500 0.003 0.000 2.328 23 R HA -0.052 4.288 4.340 -0.000 0.000 0.207 23 R C 1.952 178.254 176.300 0.003 0.000 1.056 23 R CA 0.352 56.454 56.100 0.003 0.000 1.016 23 R CB -0.691 29.612 30.300 0.004 0.000 0.872 23 R HN 0.211 nan 8.270 nan 0.000 0.471 24 L N 0.263 121.488 121.223 0.004 0.000 1.997 24 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 24 L C 2.106 178.977 176.870 0.003 0.000 1.074 24 L CA 2.120 56.962 54.840 0.004 0.000 0.763 24 L CB -0.265 41.796 42.059 0.004 0.000 0.890 24 L HN 0.079 nan 8.230 nan 0.000 0.434 25 R N -0.989 119.513 120.500 0.002 0.000 2.173 25 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 25 R C 2.085 178.386 176.300 0.002 0.000 1.035 25 R CA 0.646 56.747 56.100 0.002 0.000 1.004 25 R CB -0.219 30.082 30.300 0.001 0.000 0.917 25 R HN 0.452 nan 8.270 nan 0.000 0.462 26 N N 1.152 119.853 118.700 0.002 0.000 2.036 26 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 26 N C 1.415 176.927 175.510 0.003 0.000 1.037 26 N CA 1.579 54.630 53.050 0.002 0.000 0.855 26 N CB -0.273 38.215 38.487 0.001 0.000 1.033 26 N HN 0.078 nan 8.380 nan 0.000 0.423 27 K N 1.329 121.731 120.400 0.003 0.000 2.052 27 K HA -0.154 4.166 4.320 -0.000 0.000 0.215 27 K C 1.819 178.421 176.600 0.003 0.000 1.053 27 K CA 1.927 58.216 56.287 0.003 0.000 0.934 27 K CB -0.780 31.722 32.500 0.003 0.000 0.717 27 K HN 0.190 nan 8.250 nan 0.000 0.450 28 A N 0.440 123.262 122.820 0.003 0.000 1.933 28 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 28 A C 1.923 179.508 177.584 0.003 0.000 1.175 28 A CA 2.013 54.052 52.037 0.003 0.000 0.628 28 A CB -0.474 18.527 19.000 0.003 0.000 0.814 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 K N 0.038 120.440 120.400 0.004 0.000 1.985 29 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 29 K C 2.006 178.609 176.600 0.005 0.000 1.047 29 K CA 1.862 58.152 56.287 0.004 0.000 0.932 29 K CB -0.241 32.262 32.500 0.005 0.000 0.716 29 K HN 0.384 nan 8.250 nan 0.000 0.439 30 K N 0.935 121.338 120.400 0.005 0.000 2.148 30 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 30 K C 2.396 178.998 176.600 0.004 0.000 1.050 30 K CA 1.423 57.713 56.287 0.005 0.000 0.942 30 K CB -0.097 32.406 32.500 0.005 0.000 0.724 30 K HN 0.206 nan 8.250 nan 0.000 0.446 31 S N 1.352 117.054 115.700 0.003 0.000 2.359 31 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 31 S C 2.340 176.942 174.600 0.003 0.000 1.035 31 S CA 1.159 59.361 58.200 0.003 0.000 1.018 31 S CB -0.545 62.657 63.200 0.003 0.000 0.876 31 S HN 0.297 nan 8.310 nan 0.000 0.448 32 A N 1.987 124.809 122.820 0.003 0.000 1.902 32 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 32 A C 2.258 179.844 177.584 0.003 0.000 1.181 32 A CA 1.497 53.535 52.037 0.003 0.000 0.623 32 A CB -0.882 18.120 19.000 0.003 0.000 0.818 32 A HN 0.609 nan 8.150 nan 0.000 0.443 33 I N -0.398 120.174 120.570 0.004 0.000 2.127 33 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 33 I C 2.464 178.582 176.117 0.003 0.000 1.075 33 I CA 1.905 63.207 61.300 0.004 0.000 1.334 33 I CB -0.403 37.600 38.000 0.005 0.000 1.040 33 I HN 0.292 nan 8.210 nan 0.000 0.405 34 K N 0.501 120.903 120.400 0.003 0.000 2.020 34 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 34 K C 2.050 178.651 176.600 0.002 0.000 1.050 34 K CA 2.210 58.498 56.287 0.002 0.000 0.929 34 K CB -0.654 31.848 32.500 0.002 0.000 0.714 34 K HN 0.284 nan 8.250 nan 0.000 0.443 35 T N 1.645 116.200 114.554 0.002 0.000 2.833 35 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 35 T C 1.615 176.315 174.700 0.001 0.000 1.054 35 T CA 1.034 63.135 62.100 0.001 0.000 1.135 35 T CB -0.093 68.776 68.868 0.002 0.000 0.869 35 T HN 0.119 nan 8.240 nan 0.000 0.466 36 L N 0.503 121.727 121.223 0.001 0.000 2.591 36 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 36 L C 1.972 178.842 176.870 0.001 0.000 1.133 36 L CA 0.347 55.188 54.840 0.001 0.000 0.880 36 L CB 0.021 42.081 42.059 0.002 0.000 1.033 36 L HN 0.171 nan 8.230 nan 0.000 0.450 37 S N -1.033 114.668 115.700 0.001 0.000 2.512 37 S HA 0.075 4.545 4.470 -0.000 0.000 0.216 37 S C 1.647 176.247 174.600 -0.000 0.000 1.006 37 S CA -0.163 58.037 58.200 0.000 0.000 0.915 37 S CB 0.460 63.660 63.200 0.000 0.000 0.824 37 S HN 0.292 nan 8.310 nan 0.000 0.497 38 K N 1.729 122.129 120.400 0.000 0.000 1.973 38 K HA 0.017 4.337 4.320 -0.000 0.000 0.210 38 K C 0.114 176.714 176.600 -0.000 0.000 1.045 38 K CA 0.798 57.085 56.287 0.000 0.000 0.937 38 K CB -0.074 32.427 32.500 0.000 0.000 0.721 38 K HN 0.074 nan 8.250 nan 0.000 0.438 39 K N 0.932 121.332 120.400 -0.000 0.000 2.395 39 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 39 K C 0.184 176.784 176.600 -0.001 0.000 1.068 39 K CA 0.499 56.786 56.287 -0.000 0.000 1.039 39 K CB 1.088 33.588 32.500 -0.000 0.000 0.924 39 K HN 0.368 nan 8.250 nan 0.000 0.468 40 A N 1.670 124.489 122.820 -0.001 0.000 2.025 40 A HA 0.082 4.402 4.320 -0.000 0.000 0.162 40 A C 0.859 178.442 177.584 -0.001 0.000 1.995 40 A CA 0.120 52.157 52.037 -0.001 0.000 1.547 40 A CB 0.430 19.430 19.000 -0.001 0.000 1.629 40 A HN 0.327 nan 8.150 nan 0.000 0.309 41 V N -0.597 119.316 119.914 -0.001 0.000 3.161 41 V HA 0.053 4.173 4.120 -0.000 0.000 0.228 41 V C 2.022 178.115 176.094 -0.001 0.000 1.415 41 V CA 1.132 63.431 62.300 -0.001 0.000 1.285 41 V CB 0.085 31.907 31.823 -0.001 0.000 1.100 41 V HN 0.515 nan 8.190 nan 0.000 0.478 42 Q N 0.585 120.384 119.800 -0.001 0.000 2.135 42 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 42 Q C 1.829 177.828 176.000 -0.000 0.000 0.981 42 Q CA 1.765 57.568 55.803 -0.001 0.000 0.856 42 Q CB -0.069 28.669 28.738 -0.000 0.000 0.902 42 Q HN 0.611 nan 8.270 nan 0.000 0.425 43 L N -0.075 121.148 121.223 -0.000 0.000 2.627 43 L HA 0.115 4.455 4.340 -0.000 0.000 0.233 43 L C 1.092 177.961 176.870 -0.000 0.000 1.144 43 L CA 0.227 55.067 54.840 -0.000 0.000 0.892 43 L CB 0.052 42.111 42.059 -0.000 0.000 1.039 43 L HN 0.191 nan 8.230 nan 0.000 0.442 44 A N -1.117 121.703 122.820 -0.001 0.000 2.594 44 A HA 0.095 4.415 4.320 -0.000 0.000 0.287 44 A C 1.732 179.315 177.584 -0.001 0.000 1.227 44 A CA -0.320 51.717 52.037 -0.001 0.000 0.952 44 A CB 0.184 19.183 19.000 -0.001 0.000 1.161 44 A HN 0.333 nan 8.150 nan 0.000 0.524 45 Q N 0.546 120.346 119.800 -0.001 0.000 1.993 45 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 45 Q C 1.566 177.565 176.000 -0.000 0.000 0.984 45 Q CA 2.349 58.151 55.803 -0.001 0.000 0.837 45 Q CB -0.056 28.681 28.738 -0.000 0.000 0.902 45 Q HN 0.782 nan 8.270 nan 0.000 0.423 46 E N -1.363 118.836 120.200 -0.000 0.000 2.028 46 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 46 E C 0.625 177.225 176.600 -0.000 0.000 0.984 46 E CA 0.794 57.194 56.400 -0.000 0.000 0.800 46 E CB 0.184 29.884 29.700 -0.000 0.000 0.758 46 E HN 0.540 nan 8.360 nan 0.000 0.448 47 G N 0.982 109.782 108.800 -0.000 0.000 2.767 47 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.228 47 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.228 47 G C -0.570 174.330 174.900 -0.001 0.000 1.271 47 G CA -0.739 44.361 45.100 -0.001 0.000 1.029 47 G HN -0.094 nan 8.290 nan 0.000 0.543 48 K N -0.163 120.236 120.400 -0.000 0.000 2.118 48 K HA 0.740 5.060 4.320 -0.000 0.000 0.264 48 K C 0.948 177.548 176.600 -0.001 0.000 1.000 48 K CA 0.223 56.510 56.287 -0.000 0.000 0.929 48 K CB 1.864 34.364 32.500 -0.000 0.000 1.021 48 K HN 0.415 nan 8.250 nan 0.000 0.463 49 A N 1.302 124.122 122.820 -0.000 0.000 1.999 49 A HA 0.033 4.353 4.320 -0.000 0.000 0.190 49 A C 1.387 178.971 177.584 -0.000 0.000 1.737 49 A CA -0.191 51.845 52.037 -0.001 0.000 1.257 49 A CB -0.041 18.959 19.000 -0.001 0.000 1.401 49 A HN 0.840 nan 8.150 nan 0.000 0.430 50 E N 0.726 120.926 120.200 -0.000 0.000 2.279 50 E HA -0.276 4.074 4.350 -0.000 0.000 0.205 50 E C 1.289 177.889 176.600 -0.000 0.000 1.028 50 E CA 1.744 58.144 56.400 -0.000 0.000 0.830 50 E CB -0.044 29.655 29.700 -0.000 0.000 0.736 50 E HN 0.911 nan 8.360 nan 0.000 0.478 51 E N -1.930 118.270 120.200 -0.000 0.000 2.603 51 E HA 0.257 4.607 4.350 -0.000 0.000 0.224 51 E C 1.634 178.233 176.600 -0.000 0.000 0.896 51 E CA 0.451 56.851 56.400 -0.000 0.000 1.224 51 E CB 0.248 29.948 29.700 -0.000 0.000 1.206 51 E HN 0.105 nan 8.360 nan 0.000 0.576 52 A N 1.956 124.776 122.820 -0.001 0.000 2.070 52 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 52 A C 2.224 179.807 177.584 -0.001 0.000 1.159 52 A CA 1.267 53.304 52.037 -0.001 0.000 0.656 52 A CB -0.540 18.459 19.000 -0.001 0.000 0.800 52 A HN 0.266 nan 8.150 nan 0.000 0.453 53 L N -1.949 119.273 121.223 -0.001 0.000 2.313 53 L HA 0.207 4.547 4.340 -0.000 0.000 0.214 53 L C 1.848 178.718 176.870 -0.001 0.000 1.119 53 L CA 1.873 56.713 54.840 -0.001 0.000 0.809 53 L CB -0.860 41.198 42.059 -0.001 0.000 0.933 53 L HN 0.107 nan 8.230 nan 0.000 0.449 54 K N 1.096 121.496 120.400 -0.001 0.000 2.362 54 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 54 K C 1.803 178.403 176.600 -0.000 0.000 1.046 54 K CA 0.975 57.262 56.287 -0.000 0.000 0.952 54 K CB -0.470 32.030 32.500 -0.000 0.000 0.753 54 K HN 0.435 nan 8.250 nan 0.000 0.466 55 I N 0.588 121.157 120.570 -0.001 0.000 2.700 55 I HA -0.246 3.924 4.170 -0.000 0.000 0.261 55 I C 2.221 178.338 176.117 -0.001 0.000 1.219 55 I CA 0.534 61.833 61.300 -0.001 0.000 1.463 55 I CB -0.366 37.634 38.000 -0.001 0.000 1.092 55 I HN 0.310 nan 8.210 nan 0.000 0.452 56 M N 1.074 120.673 119.600 -0.001 0.000 2.195 56 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 56 M C 1.774 178.073 176.300 -0.002 0.000 1.066 56 M CA 2.170 57.469 55.300 -0.002 0.000 1.089 56 M CB -0.417 32.182 32.600 -0.002 0.000 1.377 56 M HN 0.244 nan 8.290 nan 0.000 0.411 57 R N -2.139 118.360 120.500 -0.001 0.000 2.556 57 R HA 0.056 4.396 4.340 -0.000 0.000 0.276 57 R C 1.657 177.957 176.300 0.001 0.000 0.931 57 R CA 0.016 56.116 56.100 0.000 0.000 1.061 57 R CB 0.195 30.496 30.300 0.001 0.000 1.432 57 R HN 0.045 nan 8.270 nan 0.000 0.547 58 K N 1.302 121.702 120.400 0.001 0.000 2.211 58 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 58 K C 1.377 177.978 176.600 0.001 0.000 1.050 58 K CA 1.579 57.867 56.287 0.001 0.000 0.945 58 K CB 0.194 32.694 32.500 0.001 0.000 0.732 58 K HN 0.173 nan 8.250 nan 0.000 0.451 59 A N -0.626 122.194 122.820 0.000 0.000 2.287 59 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 59 A C 1.833 179.417 177.584 0.000 0.000 1.228 59 A CA 0.208 52.245 52.037 0.000 0.000 0.939 59 A CB -0.218 18.782 19.000 -0.001 0.000 0.992 59 A HN 0.404 nan 8.150 nan 0.000 0.502 60 E N 0.247 120.446 120.200 -0.000 0.000 2.047 60 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 60 E C 1.981 178.583 176.600 0.003 0.000 0.987 60 E CA 1.384 57.784 56.400 -0.000 0.000 0.799 60 E CB -0.173 29.526 29.700 -0.001 0.000 0.752 60 E HN 0.444 nan 8.360 nan 0.000 0.449 61 S N 0.179 115.881 115.700 0.004 0.000 2.440 61 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 61 S C 2.012 176.617 174.600 0.008 0.000 1.010 61 S CA 0.821 59.025 58.200 0.006 0.000 0.972 61 S CB -0.394 62.809 63.200 0.005 0.000 0.774 61 S HN 0.338 nan 8.310 nan 0.000 0.501 62 L N 0.245 121.472 121.223 0.007 0.000 2.021 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 62 L C 0.877 177.754 176.870 0.012 0.000 1.074 62 L CA 1.350 56.195 54.840 0.008 0.000 0.760 62 L CB -0.373 41.690 42.059 0.005 0.000 0.889 62 L HN 0.381 nan 8.230 nan 0.000 0.433 63 I N -1.722 118.856 120.570 0.013 0.000 2.900 63 I HA 0.154 4.324 4.170 -0.000 0.000 0.331 63 I C -0.432 175.701 176.117 0.026 0.000 1.427 63 I CA 0.032 61.345 61.300 0.022 0.000 0.836 63 I CB 0.432 38.444 38.000 0.020 0.000 2.115 63 I HN 0.045 nan 8.210 nan 0.000 0.578 64 D N 0.303 120.718 120.400 0.025 0.000 1.979 64 D HA 0.005 4.645 4.640 -0.000 0.000 0.399 64 D C 1.533 177.850 176.300 0.028 0.000 1.016 64 D CA 0.103 54.119 54.000 0.027 0.000 0.928 64 D CB 0.949 41.756 40.800 0.012 0.000 1.739 64 D HN 0.177 nan 8.370 nan 0.000 0.537 65 K N 1.491 121.903 120.400 0.021 0.000 1.993 65 K HA 0.138 4.458 4.320 -0.000 0.000 0.220 65 K C 0.577 177.189 176.600 0.019 0.000 1.028 65 K CA 0.967 57.264 56.287 0.017 0.000 0.994 65 K CB -0.007 32.500 32.500 0.012 0.000 0.788 65 K HN -0.040 nan 8.250 nan 0.000 0.445 66 A N 0.293 123.122 122.820 0.016 0.000 2.798 66 A HA 0.520 4.840 4.320 -0.000 0.000 0.316 66 A C -0.235 177.359 177.584 0.017 0.000 1.506 66 A CA 0.197 52.242 52.037 0.013 0.000 1.162 66 A CB 0.188 19.192 19.000 0.008 0.000 1.138 66 A HN 0.514 nan 8.150 nan 0.000 0.532 67 A N 2.358 125.193 122.820 0.025 0.000 2.524 67 A HA 0.335 4.655 4.320 -0.000 0.000 0.267 67 A C 0.756 178.349 177.584 0.016 0.000 0.881 67 A CA -0.137 51.920 52.037 0.035 0.000 1.077 67 A CB -0.068 18.974 19.000 0.070 0.000 1.220 67 A HN 0.567 nan 8.150 nan 0.000 0.488 68 K N 0.117 120.511 120.400 -0.010 0.000 2.469 68 K HA 0.243 4.563 4.320 -0.000 0.000 0.201 68 K C 1.316 177.874 176.600 -0.070 0.000 1.028 68 K CA 0.670 56.927 56.287 -0.051 0.000 1.170 68 K CB -0.005 32.480 32.500 -0.026 0.000 0.874 68 K HN 0.483 nan 8.250 nan 0.000 0.507 69 G N -0.311 108.458 108.800 -0.052 0.000 2.543 69 G HA2 0.081 4.041 3.960 -0.000 0.000 0.221 69 G HA3 0.081 4.041 3.960 -0.000 0.000 0.221 69 G C -0.429 174.434 174.900 -0.062 0.000 1.902 69 G CA 0.118 45.189 45.100 -0.047 0.000 0.838 69 G HN 0.311 nan 8.290 nan 0.000 0.650 70 S N -2.146 113.531 115.700 -0.038 0.000 2.563 70 S HA 0.683 5.153 4.470 -0.000 0.000 0.279 70 S C -0.575 174.022 174.600 -0.006 0.000 1.155 70 S CA 0.169 58.349 58.200 -0.033 0.000 0.928 70 S CB 1.957 65.138 63.200 -0.031 0.000 1.107 70 S HN 0.395 nan 8.310 nan 0.000 0.462 71 T N 1.704 116.265 114.554 0.012 0.000 3.579 71 T HA 0.379 4.729 4.350 -0.000 0.000 0.182 71 T C 0.515 175.236 174.700 0.034 0.000 0.819 71 T CA 0.116 62.231 62.100 0.024 0.000 0.959 71 T CB -0.346 68.543 68.868 0.036 0.000 1.037 71 T HN 0.522 nan 8.240 nan 0.000 0.303 72 L N -1.301 119.961 121.223 0.065 0.000 2.824 72 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 72 L C 0.683 177.630 176.870 0.129 0.000 1.031 72 L CA 0.059 54.938 54.840 0.065 0.000 1.226 72 L CB 0.195 42.277 42.059 0.039 0.000 2.283 72 L HN 0.498 nan 8.230 nan 0.000 0.569 73 H N 1.314 120.381 119.070 -0.004 0.000 1.452 73 H HA -0.341 4.215 4.556 -0.000 0.000 0.090 73 H C 1.061 176.387 175.328 -0.003 0.000 2.899 73 H CA 1.546 57.592 56.048 -0.003 0.000 1.901 73 H CB -0.355 29.405 29.762 -0.004 0.000 2.257 73 H HN 0.190 nan 8.280 nan 0.000 0.961 74 K N -3.087 117.199 120.400 -0.191 0.000 10.248 74 K HA -0.302 4.018 4.320 -0.000 0.000 0.479 74 K C 0.541 177.035 176.600 -0.177 0.000 0.461 74 K CA 1.872 58.078 56.287 -0.135 0.000 1.712 74 K CB -1.412 31.080 32.500 -0.014 0.000 0.800 74 K HN 0.658 nan 8.250 nan 0.000 1.182 75 N N 0.922 119.562 118.700 -0.100 0.000 2.376 75 N HA 0.264 5.004 4.740 -0.000 0.000 0.249 75 N C -0.106 175.358 175.510 -0.077 0.000 1.140 75 N CA 0.724 53.727 53.050 -0.080 0.000 0.870 75 N CB 1.075 39.536 38.487 -0.043 0.000 1.124 75 N HN 0.427 nan 8.380 nan 0.000 0.505 76 A N -0.062 122.690 122.820 -0.114 0.000 2.507 76 A HA 0.564 4.884 4.320 -0.000 0.000 0.270 76 A C 0.958 178.490 177.584 -0.087 0.000 1.318 76 A CA -0.105 51.888 52.037 -0.073 0.000 0.924 76 A CB 0.261 19.240 19.000 -0.035 0.000 1.061 76 A HN 0.147 nan 8.150 nan 0.000 0.516 77 A N -1.730 121.024 122.820 -0.109 0.000 3.066 77 A HA 0.657 4.977 4.320 -0.000 0.000 0.194 77 A C 0.434 177.976 177.584 -0.071 0.000 0.972 77 A CA 0.805 52.791 52.037 -0.086 0.000 1.183 77 A CB -0.491 18.440 19.000 -0.115 0.000 1.269 77 A HN 1.397 nan 8.150 nan 0.000 0.567 78 A N -0.575 122.211 122.820 -0.056 0.000 1.583 78 A HA 0.222 4.542 4.320 -0.000 0.000 0.191 78 A C 1.527 179.092 177.584 -0.032 0.000 2.021 78 A CA 0.848 52.859 52.037 -0.043 0.000 1.623 78 A CB -0.420 18.551 19.000 -0.049 0.000 1.582 78 A HN 0.353 nan 8.150 nan 0.000 0.283 79 R N 0.392 120.872 120.500 -0.033 0.000 2.126 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.224 79 R C 2.060 178.349 176.300 -0.018 0.000 1.128 79 R CA 1.884 57.970 56.100 -0.024 0.000 0.895 79 R CB -0.292 29.994 30.300 -0.022 0.000 0.817 79 R HN 0.306 nan 8.270 nan 0.000 0.435 80 R N 1.236 121.725 120.500 -0.017 0.000 2.139 80 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 80 R C 2.131 178.423 176.300 -0.012 0.000 1.145 80 R CA 1.393 57.485 56.100 -0.013 0.000 0.976 80 R CB -0.509 29.785 30.300 -0.011 0.000 0.866 80 R HN 0.437 nan 8.270 nan 0.000 0.449 81 K N 0.642 121.033 120.400 -0.016 0.000 1.977 81 K HA -0.139 4.181 4.320 -0.000 0.000 0.218 81 K C 2.062 178.655 176.600 -0.011 0.000 1.051 81 K CA 2.226 58.504 56.287 -0.014 0.000 0.953 81 K CB -0.342 32.147 32.500 -0.018 0.000 0.727 81 K HN 0.283 nan 8.250 nan 0.000 0.445 82 S N 0.836 116.529 115.700 -0.012 0.000 2.507 82 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 82 S C 1.775 176.370 174.600 -0.008 0.000 0.988 82 S CA 0.543 58.737 58.200 -0.010 0.000 0.944 82 S CB -0.102 63.092 63.200 -0.011 0.000 0.762 82 S HN 0.212 nan 8.310 nan 0.000 0.526 83 R N 0.824 121.319 120.500 -0.009 0.000 2.043 83 R HA 0.301 4.641 4.340 -0.000 0.000 0.221 83 R C 2.303 178.599 176.300 -0.006 0.000 1.196 83 R CA 1.123 57.219 56.100 -0.007 0.000 0.949 83 R CB -0.791 29.504 30.300 -0.008 0.000 0.838 83 R HN 0.315 nan 8.270 nan 0.000 0.446 84 L N 0.761 121.980 121.223 -0.006 0.000 2.129 84 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 84 L C 2.554 179.421 176.870 -0.004 0.000 1.087 84 L CA 1.338 56.175 54.840 -0.005 0.000 0.757 84 L CB -0.322 41.734 42.059 -0.005 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.434 85 M N -1.391 118.206 119.600 -0.005 0.000 2.476 85 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 85 M C 2.213 178.511 176.300 -0.004 0.000 1.079 85 M CA 1.278 56.575 55.300 -0.005 0.000 1.104 85 M CB -0.056 32.541 32.600 -0.006 0.000 1.409 85 M HN 0.163 nan 8.290 nan 0.000 0.467 86 R N -0.187 120.311 120.500 -0.004 0.000 2.279 86 R HA 0.068 4.408 4.340 -0.000 0.000 0.195 86 R C 1.689 177.987 176.300 -0.003 0.000 0.905 86 R CA 0.184 56.282 56.100 -0.004 0.000 1.044 86 R CB 0.408 30.705 30.300 -0.004 0.000 1.056 86 R HN 0.135 nan 8.270 nan 0.000 0.535 87 K N 0.280 120.678 120.400 -0.004 0.000 2.281 87 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 87 K C 1.247 177.846 176.600 -0.003 0.000 1.046 87 K CA 1.527 57.812 56.287 -0.003 0.000 0.938 87 K CB 0.257 32.755 32.500 -0.003 0.000 0.737 87 K HN 0.159 nan 8.250 nan 0.000 0.458 88 V N -2.446 117.467 119.914 -0.003 0.000 3.214 88 V HA 0.271 4.391 4.120 -0.000 0.000 0.330 88 V C 1.191 177.284 176.094 -0.002 0.000 1.403 88 V CA -0.309 61.990 62.300 -0.002 0.000 1.143 88 V CB 0.395 32.217 31.823 -0.002 0.000 1.098 88 V HN -0.060 nan 8.190 nan 0.000 0.463 89 R N 1.266 121.765 120.500 -0.002 0.000 2.249 89 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 89 R C 1.763 178.062 176.300 -0.002 0.000 1.121 89 R CA 1.717 57.815 56.100 -0.002 0.000 0.997 89 R CB -0.245 30.054 30.300 -0.002 0.000 0.867 89 R HN 0.747 nan 8.270 nan 0.000 0.465 90 Q N -1.478 118.321 119.800 -0.002 0.000 2.064 90 Q HA 0.217 4.557 4.340 -0.000 0.000 0.213 90 Q C -0.074 175.925 176.000 -0.001 0.000 0.779 90 Q CA -0.031 55.771 55.803 -0.001 0.000 1.032 90 Q CB 1.066 29.803 28.738 -0.001 0.000 1.203 90 Q HN 0.228 nan 8.270 nan 0.000 0.457 91 L N 0.085 121.307 121.223 -0.001 0.000 3.122 91 L HA 0.358 4.698 4.340 -0.000 0.000 0.274 91 L C 0.485 177.355 176.870 -0.001 0.000 1.222 91 L CA 0.313 55.153 54.840 -0.001 0.000 1.028 91 L CB 0.871 42.929 42.059 -0.001 0.000 1.386 91 L HN 0.077 nan 8.230 nan 0.000 0.578 92 L N -0.750 120.472 121.223 -0.001 0.000 3.584 92 L HA 0.203 4.543 4.340 -0.000 0.000 0.354 92 L C 0.673 177.543 176.870 -0.001 0.000 1.345 92 L CA 0.122 54.961 54.840 -0.001 0.000 0.970 92 L CB 0.701 42.759 42.059 -0.001 0.000 1.374 92 L HN 0.044 nan 8.230 nan 0.000 0.612 93 E N 0.577 120.776 120.200 -0.001 0.000 2.756 93 E HA 0.314 4.664 4.350 -0.000 0.000 0.192 93 E C 0.809 177.409 176.600 -0.001 0.000 1.022 93 E CA 0.314 56.714 56.400 -0.001 0.000 1.224 93 E CB 0.299 29.998 29.700 -0.001 0.000 1.252 93 E HN 0.189 nan 8.360 nan 0.000 0.494 94 A N 1.654 124.474 122.820 -0.001 0.000 2.484 94 A HA 0.433 4.753 4.320 -0.000 0.000 0.268 94 A C 0.315 177.899 177.584 -0.001 0.000 1.114 94 A CA 0.644 52.681 52.037 -0.001 0.000 0.780 94 A CB -0.636 18.363 19.000 -0.001 0.000 1.061 94 A HN 0.443 nan 8.150 nan 0.000 0.505 95 A N 2.058 124.877 122.820 -0.001 0.000 1.758 95 A HA 0.277 4.597 4.320 -0.000 0.000 0.226 95 A C 1.012 178.596 177.584 -0.001 0.000 1.327 95 A CA 1.288 53.325 52.037 -0.001 0.000 0.681 95 A CB -1.360 17.640 19.000 -0.000 0.000 1.173 95 A HN 2.810 nan 8.150 nan 0.000 0.234 96 G N 0.250 109.050 108.800 -0.001 0.000 2.899 96 G HA2 0.917 4.877 3.960 -0.000 0.000 0.137 96 G HA3 0.917 4.877 3.960 -0.000 0.000 0.137 96 G C 0.427 175.327 174.900 -0.001 0.000 1.198 96 G CA 1.352 46.451 45.100 -0.001 0.000 1.126 96 G HN 2.889 nan 8.290 nan 0.000 0.589 97 A N 0.520 123.339 122.820 -0.001 0.000 1.745 97 A HA 0.167 4.487 4.320 -0.000 0.000 0.374 97 A C -1.137 176.447 177.584 -0.000 0.000 0.861 97 A CA 0.574 52.611 52.037 -0.001 0.000 0.509 97 A CB -1.861 17.138 19.000 -0.000 0.000 2.176 97 A HN 0.953 nan 8.150 nan 0.000 0.304 98 P HA 0.189 nan 4.420 nan 0.000 0.278 98 P C 1.123 178.423 177.300 -0.000 0.000 1.268 98 P CA 0.182 63.282 63.100 -0.000 0.000 0.813 98 P CB 0.622 32.322 31.700 -0.000 0.000 1.180 99 L N -1.601 119.621 121.223 -0.000 0.000 2.526 99 L HA 0.147 4.487 4.340 -0.000 0.000 0.210 99 L C 2.353 179.223 176.870 0.000 0.000 1.048 99 L CA 0.334 55.174 54.840 -0.000 0.000 0.852 99 L CB 0.094 42.153 42.059 0.000 0.000 1.128 99 L HN 0.201 nan 8.230 nan 0.000 0.482 100 I N -0.905 119.665 120.570 0.000 0.000 3.313 100 I HA 0.282 4.452 4.170 -0.000 0.000 0.233 100 I C 0.938 177.056 176.117 0.000 0.000 1.050 100 I CA 0.593 61.893 61.300 0.000 0.000 1.499 100 I CB 0.023 38.023 38.000 0.000 0.000 1.373 100 I HN 0.213 nan 8.210 nan 0.000 0.458 101 G N -0.809 107.991 108.800 0.000 0.000 2.506 101 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 101 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 101 G C -1.292 173.608 174.900 -0.000 0.000 1.425 101 G CA 0.057 45.157 45.100 0.000 0.000 0.788 101 G HN 0.511 nan 8.290 nan 0.000 0.490 102 G N -2.322 106.478 108.800 -0.000 0.000 2.815 102 G HA2 0.669 4.629 3.960 -0.000 0.000 0.305 102 G HA3 0.669 4.629 3.960 -0.000 0.000 0.305 102 G C -0.108 174.792 174.900 -0.000 0.000 1.277 102 G CA 0.245 45.345 45.100 -0.000 0.000 0.795 102 G HN 1.818 nan 8.290 nan 0.000 0.528 103 G N -0.652 108.148 108.800 -0.001 0.000 5.253 103 G HA2 0.487 4.447 3.960 -0.000 0.000 0.238 103 G HA3 0.487 4.447 3.960 -0.000 0.000 0.238 103 G C -0.034 174.865 174.900 -0.001 0.000 0.867 103 G CA -0.063 45.037 45.100 -0.001 0.000 0.717 103 G HN 0.387 nan 8.290 nan 0.000 0.405 104 L N -0.525 120.697 121.223 -0.001 0.000 2.808 104 L HA 0.670 5.010 4.340 -0.000 0.000 0.222 104 L C 0.160 177.029 176.870 -0.002 0.000 2.023 104 L CA -0.851 53.988 54.840 -0.002 0.000 2.647 104 L CB 1.307 43.365 42.059 -0.002 0.000 2.689 104 L HN -0.009 nan 8.230 nan 0.000 0.616 105 S N 0.217 115.916 115.700 -0.002 0.000 2.653 105 S HA 0.771 5.241 4.470 -0.000 0.000 0.272 105 S C -0.730 173.869 174.600 -0.001 0.000 1.221 105 S CA -0.459 57.740 58.200 -0.002 0.000 1.149 105 S CB 1.339 64.538 63.200 -0.002 0.000 1.029 105 S HN 0.572 nan 8.310 nan 0.000 0.481 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486