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 3hpm_1_A DATA FIRST_RESID 18 DATA SEQUENCE GVPGKVTLQK DAQNLIGISI GGGAQYCPGL YIVQVFDNTP AALDGTVAAG DATA SEQUENCE DEITGVNGRS IKGKTKVEVA KMIQEVKGEV TIHYNKLQAD PKQLEVLFNG DATA SEQUENCE PGIESVKI 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 18 G C 0.000 174.935 174.900 0.058 0.000 0.946 18 G CA 0.000 45.133 45.100 0.056 0.000 0.502 19 V N -1.935 118.010 119.914 0.052 0.000 3.139 19 V HA 0.855 4.950 4.120 -0.042 0.000 0.310 19 V C -2.541 173.545 176.094 -0.015 0.000 1.260 19 V CA -2.373 59.941 62.300 0.023 0.000 1.064 19 V CB 1.194 33.019 31.823 0.002 0.000 1.160 19 V HN 0.157 nan 8.190 nan 0.000 0.470 20 P HA 0.528 nan 4.420 nan 0.000 0.273 20 P C -0.145 176.898 177.300 -0.430 0.000 1.250 20 P CA 0.608 63.536 63.100 -0.287 0.000 0.793 20 P CB 0.859 32.443 31.700 -0.194 0.000 1.011 21 G N 0.080 108.349 108.800 -0.886 0.000 2.488 21 G HA2 0.545 4.479 3.960 -0.042 0.000 0.301 21 G HA3 0.545 4.479 3.960 -0.042 0.000 0.301 21 G C -1.893 172.559 174.900 -0.748 0.000 1.339 21 G CA -0.866 43.809 45.100 -0.709 0.000 0.803 21 G HN 0.413 nan 8.290 nan 0.000 0.482 22 K N -1.144 119.083 120.400 -0.289 0.000 2.375 22 K HA 0.763 5.057 4.320 -0.042 0.000 0.249 22 K C -1.543 175.092 176.600 0.059 0.000 0.942 22 K CA -1.005 55.151 56.287 -0.219 0.000 0.806 22 K CB 3.218 35.507 32.500 -0.352 0.000 1.227 22 K HN 0.484 nan 8.250 nan 0.000 0.430 23 V N 1.547 121.497 119.914 0.060 0.000 2.610 23 V HA 0.271 4.366 4.120 -0.042 0.000 0.298 23 V C -1.257 174.842 176.094 0.007 0.000 1.067 23 V CA -0.357 61.975 62.300 0.053 0.000 0.894 23 V CB 1.919 33.780 31.823 0.064 0.000 1.015 23 V HN 0.872 nan 8.190 nan 0.000 0.432 24 T N 8.065 122.616 114.554 -0.005 0.000 2.743 24 T HA 0.729 5.054 4.350 -0.042 0.000 0.293 24 T C -0.758 173.944 174.700 0.004 0.000 0.945 24 T CA -0.079 62.021 62.100 -0.000 0.000 1.030 24 T CB 0.180 69.046 68.868 -0.003 0.000 0.912 24 T HN 0.527 nan 8.240 nan 0.000 0.483 25 L N 4.007 125.235 121.223 0.007 0.000 2.370 25 L HA 0.570 4.885 4.340 -0.042 0.000 0.266 25 L C 0.060 176.933 176.870 0.006 0.000 1.002 25 L CA -1.008 53.835 54.840 0.005 0.000 0.818 25 L CB 2.230 44.291 42.059 0.004 0.000 1.325 25 L HN 0.563 nan 8.230 nan 0.000 0.418 26 Q N 1.503 121.305 119.800 0.004 0.000 2.230 26 Q HA 0.354 4.669 4.340 -0.042 0.000 0.248 26 Q C -0.941 175.060 176.000 0.001 0.000 0.915 26 Q CA -0.691 55.114 55.803 0.003 0.000 0.900 26 Q CB 1.440 30.178 28.738 0.001 0.000 1.229 26 Q HN 0.428 nan 8.270 nan 0.000 0.439 27 K N 2.170 122.570 120.400 -0.000 0.000 2.237 27 K HA 0.053 4.348 4.320 -0.042 0.000 0.270 27 K C -0.259 176.337 176.600 -0.006 0.000 1.015 27 K CA -0.485 55.800 56.287 -0.004 0.000 0.949 27 K CB 0.559 33.056 32.500 -0.005 0.000 0.976 27 K HN 0.609 nan 8.250 nan 0.000 0.472 28 D N 1.237 121.630 120.400 -0.010 0.000 2.398 28 D HA 0.040 4.655 4.640 -0.042 0.000 0.264 28 D C 0.848 177.140 176.300 -0.014 0.000 1.263 28 D CA -0.250 53.743 54.000 -0.011 0.000 1.037 28 D CB 0.116 40.908 40.800 -0.014 0.000 1.101 28 D HN 0.383 nan 8.370 nan 0.000 0.551 29 A N -0.965 121.847 122.820 -0.014 0.000 2.024 29 A HA -0.207 4.087 4.320 -0.042 0.000 0.220 29 A C 1.863 179.436 177.584 -0.018 0.000 1.164 29 A CA 1.556 53.585 52.037 -0.014 0.000 0.643 29 A CB -0.683 18.310 19.000 -0.013 0.000 0.806 29 A HN 0.483 nan 8.150 nan 0.000 0.451 30 Q N -1.323 118.462 119.800 -0.024 0.000 2.280 30 Q HA 0.165 4.480 4.340 -0.042 0.000 0.201 30 Q C 0.154 176.135 176.000 -0.031 0.000 0.890 30 Q CA 0.380 56.165 55.803 -0.030 0.000 0.947 30 Q CB 0.179 28.892 28.738 -0.042 0.000 1.081 30 Q HN 0.645 nan 8.270 nan 0.000 0.502 31 N N -0.173 118.512 118.700 -0.025 0.000 2.771 31 N HA -0.176 4.539 4.740 -0.042 0.000 0.249 31 N C -1.840 173.653 175.510 -0.027 0.000 1.069 31 N CA 0.228 53.266 53.050 -0.021 0.000 0.688 31 N CB -1.074 37.401 38.487 -0.019 0.000 0.928 31 N HN 0.231 nan 8.380 nan 0.000 0.551 32 L N 0.518 121.723 121.223 -0.030 0.000 2.431 32 L HA 0.603 4.918 4.340 -0.042 0.000 0.266 32 L C 0.830 177.687 176.870 -0.022 0.000 0.978 32 L CA -0.692 54.124 54.840 -0.039 0.000 0.822 32 L CB 1.474 43.493 42.059 -0.067 0.000 1.310 32 L HN 0.172 nan 8.230 nan 0.000 0.409 33 I N 2.048 122.612 120.570 -0.011 0.000 2.731 33 I HA 0.299 4.444 4.170 -0.042 0.000 0.260 33 I C 1.118 177.249 176.117 0.024 0.000 1.138 33 I CA 0.812 62.116 61.300 0.007 0.000 1.461 33 I CB -0.017 37.991 38.000 0.014 0.000 1.128 33 I HN 0.883 nan 8.210 nan 0.000 0.438 34 G N 2.590 111.410 108.800 0.033 0.000 2.226 34 G HA2 -0.128 3.807 3.960 -0.042 0.000 0.176 34 G HA3 -0.128 3.807 3.960 -0.042 0.000 0.176 34 G C -0.061 175.003 174.900 0.274 0.000 1.042 34 G CA -0.014 45.154 45.100 0.113 0.000 0.732 34 G HN 0.423 nan 8.290 nan 0.000 0.494 35 I N -2.239 118.452 120.570 0.201 0.000 2.828 35 I HA 0.906 5.051 4.170 -0.042 0.000 0.302 35 I C -0.004 176.247 176.117 0.223 0.000 1.101 35 I CA -1.048 60.376 61.300 0.206 0.000 1.031 35 I CB 2.524 40.565 38.000 0.069 0.000 1.231 35 I HN 0.313 nan 8.210 nan 0.000 0.427 36 S N 6.010 121.837 115.700 0.211 0.000 2.498 36 S HA 0.641 5.086 4.470 -0.042 0.000 0.324 36 S C -0.280 174.346 174.600 0.044 0.000 1.071 36 S CA -0.723 57.571 58.200 0.157 0.000 1.113 36 S CB 0.736 64.074 63.200 0.229 0.000 0.976 36 S HN 0.735 nan 8.310 nan 0.000 0.462 37 I N 0.820 121.406 120.570 0.026 0.000 2.396 37 I HA 0.931 5.076 4.170 -0.042 0.000 0.292 37 I C 0.344 176.460 176.117 -0.003 0.000 0.999 37 I CA -0.429 60.863 61.300 -0.013 0.000 1.310 37 I CB 0.920 38.911 38.000 -0.016 0.000 1.404 37 I HN 0.800 nan 8.210 nan 0.000 0.496 38 G N 3.173 111.963 108.800 -0.017 0.000 2.588 38 G HA2 0.766 4.701 3.960 -0.042 0.000 0.281 38 G HA3 0.766 4.701 3.960 -0.042 0.000 0.281 38 G C -0.842 174.119 174.900 0.101 0.000 1.223 38 G CA -0.364 44.758 45.100 0.035 0.000 0.871 38 G HN 1.176 nan 8.290 nan 0.000 0.492 39 G N -2.136 106.767 108.800 0.173 0.000 2.328 39 G HA2 0.632 4.567 3.960 -0.042 0.000 0.295 39 G HA3 0.632 4.567 3.960 -0.042 0.000 0.295 39 G C 0.061 175.089 174.900 0.213 0.000 1.413 39 G CA 0.420 45.701 45.100 0.302 0.000 0.817 39 G HN 1.539 nan 8.290 nan 0.000 0.546 40 G N -1.061 107.850 108.800 0.184 0.000 2.570 40 G HA2 0.598 4.533 3.960 -0.042 0.000 0.276 40 G HA3 0.598 4.533 3.960 -0.042 0.000 0.276 40 G C 1.353 176.299 174.900 0.075 0.000 1.346 40 G CA 0.731 45.888 45.100 0.094 0.000 1.034 40 G HN 1.630 nan 8.290 nan 0.000 0.512 41 A N -1.494 121.359 122.820 0.055 0.000 1.878 41 A HA 0.439 4.734 4.320 -0.042 0.000 0.213 41 A C 1.974 179.598 177.584 0.067 0.000 1.192 41 A CA 1.903 53.974 52.037 0.056 0.000 0.619 41 A CB -1.259 17.767 19.000 0.045 0.000 0.837 41 A HN 1.262 nan 8.150 nan 0.000 0.446 42 Q N -1.258 118.578 119.800 0.060 0.000 2.524 42 Q HA 0.322 4.637 4.340 -0.042 0.000 0.246 42 Q C -0.053 176.014 176.000 0.112 0.000 1.063 42 Q CA -0.039 55.814 55.803 0.083 0.000 0.945 42 Q CB -0.520 28.255 28.738 0.062 0.000 1.292 42 Q HN 0.707 nan 8.270 nan 0.000 0.518 43 Y N -0.124 120.198 120.300 0.038 0.000 2.620 43 Y HA 0.372 4.898 4.550 -0.040 0.000 0.330 43 Y C 0.063 176.000 175.900 0.062 0.000 1.186 43 Y CA 0.053 58.181 58.100 0.046 0.000 1.467 43 Y CB 0.312 38.793 38.460 0.035 0.000 1.262 43 Y HN 0.857 nan 8.280 nan 0.000 0.550 44 C N 9.498 128.349 119.300 -0.748 0.000 2.642 44 C HA 0.411 4.845 4.460 -0.042 0.000 0.344 44 C C -1.671 172.923 174.990 -0.660 0.000 1.110 44 C CA -1.620 57.100 59.018 -0.497 0.000 1.298 44 C CB 0.819 28.510 27.740 -0.081 0.000 1.827 44 C HN 0.851 nan 8.230 nan 0.000 0.467 45 P HA 0.187 nan 4.420 nan 0.000 0.239 45 P C 0.334 177.554 177.300 -0.134 0.000 1.184 45 P CA 0.874 63.832 63.100 -0.237 0.000 0.760 45 P CB -0.025 31.642 31.700 -0.055 0.000 0.884 46 G N -1.021 107.708 108.800 -0.119 0.000 2.696 46 G HA2 0.620 4.555 3.960 -0.042 0.000 0.295 46 G HA3 0.620 4.555 3.960 -0.042 0.000 0.295 46 G C -1.717 172.989 174.900 -0.324 0.000 1.398 46 G CA -0.550 44.412 45.100 -0.231 0.000 0.920 46 G HN -0.013 nan 8.290 nan 0.000 0.492 47 L N 0.069 120.997 121.223 -0.492 0.000 2.334 47 L HA 0.666 4.981 4.340 -0.042 0.000 0.272 47 L C -1.083 175.373 176.870 -0.690 0.000 1.020 47 L CA -1.003 53.612 54.840 -0.374 0.000 0.812 47 L CB 1.937 43.889 42.059 -0.178 0.000 1.264 47 L HN 0.526 nan 8.230 nan 0.000 0.439 48 Y N 1.055 121.267 120.300 -0.146 0.000 2.492 48 Y HA 0.426 4.955 4.550 -0.034 0.000 0.346 48 Y C -0.215 175.479 175.900 -0.342 0.000 0.997 48 Y CA -0.699 57.228 58.100 -0.289 0.000 1.025 48 Y CB 1.911 40.034 38.460 -0.562 0.000 1.263 48 Y HN 0.322 nan 8.280 nan 0.000 0.454 49 I N 3.222 123.710 120.570 -0.137 0.000 2.578 49 I HA -0.042 4.103 4.170 -0.042 0.000 0.286 49 I C 0.675 176.628 176.117 -0.274 0.000 1.126 49 I CA 0.442 61.652 61.300 -0.151 0.000 1.380 49 I CB 0.337 38.279 38.000 -0.098 0.000 1.408 49 I HN 0.612 nan 8.210 nan 0.000 0.532 50 V N 5.033 124.807 119.914 -0.233 0.000 2.599 50 V HA -0.022 4.073 4.120 -0.042 0.000 0.245 50 V C 0.596 176.611 176.094 -0.132 0.000 1.046 50 V CA 1.006 63.173 62.300 -0.222 0.000 1.065 50 V CB -0.316 31.448 31.823 -0.098 0.000 0.703 50 V HN 0.850 nan 8.190 nan 0.000 0.464 51 Q N -0.478 119.237 119.800 -0.142 0.000 2.352 51 Q HA 0.486 4.800 4.340 -0.042 0.000 0.270 51 Q C -2.128 173.715 176.000 -0.262 0.000 1.006 51 Q CA -0.307 55.349 55.803 -0.244 0.000 0.880 51 Q CB 2.681 31.208 28.738 -0.352 0.000 1.392 51 Q HN 0.123 nan 8.270 nan 0.000 0.401 52 V N 3.630 123.373 119.914 -0.284 0.000 2.459 52 V HA 0.545 4.640 4.120 -0.042 0.000 0.295 52 V C -0.689 175.238 176.094 -0.277 0.000 1.029 52 V CA -0.543 61.656 62.300 -0.167 0.000 0.874 52 V CB 1.116 32.888 31.823 -0.085 0.000 0.985 52 V HN 0.621 nan 8.190 nan 0.000 0.438 53 F N 2.030 121.967 119.950 -0.021 0.000 2.404 53 F HA 0.352 4.853 4.527 -0.044 0.000 0.345 53 F C 1.276 177.066 175.800 -0.015 0.000 1.110 53 F CA -0.466 57.525 58.000 -0.015 0.000 1.130 53 F CB 1.073 40.066 39.000 -0.012 0.000 1.129 53 F HN 0.510 nan 8.300 nan 0.000 0.500 54 D N 0.493 120.964 120.400 0.118 0.000 2.149 54 D HA -0.190 4.425 4.640 -0.042 0.000 0.198 54 D C 1.191 177.528 176.300 0.062 0.000 0.990 54 D CA 1.429 55.465 54.000 0.060 0.000 0.839 54 D CB -0.113 40.710 40.800 0.038 0.000 0.948 54 D HN 0.343 nan 8.370 nan 0.000 0.460 55 N N 0.200 118.949 118.700 0.082 0.000 2.346 55 N HA 0.025 4.739 4.740 -0.042 0.000 0.225 55 N C -0.393 175.142 175.510 0.042 0.000 1.144 55 N CA 0.173 53.253 53.050 0.051 0.000 0.837 55 N CB 0.278 38.790 38.487 0.041 0.000 1.069 55 N HN 0.294 nan 8.380 nan 0.000 0.487 56 T N -4.132 110.454 114.554 0.054 0.000 2.916 56 T HA 0.428 4.753 4.350 -0.042 0.000 0.292 56 T C -2.144 172.574 174.700 0.029 0.000 1.055 56 T CA -1.861 60.264 62.100 0.042 0.000 1.009 56 T CB 2.658 71.567 68.868 0.067 0.000 1.118 56 T HN -0.315 nan 8.240 nan 0.000 0.497 57 P HA -0.137 nan 4.420 nan 0.000 0.216 57 P C 1.701 179.005 177.300 0.006 0.000 1.157 57 P CA 2.081 65.186 63.100 0.009 0.000 0.880 57 P CB -0.295 31.408 31.700 0.005 0.000 0.791 58 A N -0.398 122.429 122.820 0.011 0.000 1.940 58 A HA -0.151 4.144 4.320 -0.042 0.000 0.219 58 A C 2.323 179.901 177.584 -0.009 0.000 1.176 58 A CA 2.270 54.306 52.037 -0.002 0.000 0.631 58 A CB -1.560 17.444 19.000 0.006 0.000 0.814 58 A HN 0.224 nan 8.150 nan 0.000 0.446 59 A N -0.345 122.480 122.820 0.009 0.000 1.872 59 A HA 0.038 4.333 4.320 -0.042 0.000 0.214 59 A C 2.151 179.733 177.584 -0.004 0.000 1.187 59 A CA 1.353 53.391 52.037 0.002 0.000 0.614 59 A CB -0.590 18.423 19.000 0.021 0.000 0.826 59 A HN 0.455 nan 8.150 nan 0.000 0.442 60 L N -0.354 120.870 121.223 0.001 0.000 2.042 60 L HA -0.224 4.091 4.340 -0.042 0.000 0.210 60 L C 2.414 179.279 176.870 -0.008 0.000 1.076 60 L CA 1.879 56.718 54.840 -0.002 0.000 0.749 60 L CB -0.590 41.470 42.059 0.002 0.000 0.893 60 L HN 0.546 nan 8.230 nan 0.000 0.432 61 D N 0.134 120.527 120.400 -0.011 0.000 2.097 61 D HA -0.136 4.479 4.640 -0.042 0.000 0.195 61 D C 1.633 177.917 176.300 -0.027 0.000 0.989 61 D CA 1.455 55.445 54.000 -0.018 0.000 0.827 61 D CB -0.103 40.685 40.800 -0.020 0.000 0.966 61 D HN 0.287 nan 8.370 nan 0.000 0.456 62 G N -1.069 107.710 108.800 -0.036 0.000 2.203 62 G HA2 -0.331 3.604 3.960 -0.042 0.000 0.263 62 G HA3 -0.331 3.604 3.960 -0.042 0.000 0.263 62 G C 1.081 175.942 174.900 -0.064 0.000 1.012 62 G CA 1.099 46.172 45.100 -0.045 0.000 0.749 62 G HN 0.421 nan 8.290 nan 0.000 0.512 63 T N -0.842 113.660 114.554 -0.088 0.000 2.851 63 T HA 0.224 4.549 4.350 -0.042 0.000 0.262 63 T C 1.672 176.236 174.700 -0.228 0.000 1.043 63 T CA 1.322 63.345 62.100 -0.128 0.000 1.140 63 T CB -0.043 68.752 68.868 -0.122 0.000 0.872 63 T HN 1.263 nan 8.240 nan 0.000 0.446 64 V N -0.519 119.245 119.914 -0.249 0.000 2.997 64 V HA 0.928 5.023 4.120 -0.042 0.000 0.311 64 V C -0.349 175.643 176.094 -0.171 0.000 1.066 64 V CA -1.316 60.803 62.300 -0.302 0.000 1.039 64 V CB 1.126 32.765 31.823 -0.308 0.000 1.081 64 V HN 0.358 nan 8.190 nan 0.000 0.467 65 A N 1.451 124.181 122.820 -0.150 0.000 2.594 65 A HA 0.934 5.228 4.320 -0.042 0.000 0.291 65 A C -0.136 177.399 177.584 -0.082 0.000 1.105 65 A CA -0.543 51.438 52.037 -0.095 0.000 0.694 65 A CB 1.174 20.134 19.000 -0.068 0.000 1.291 65 A HN 2.299 nan 8.150 nan 0.000 0.410 66 A N -0.395 122.382 122.820 -0.071 0.000 2.488 66 A HA 0.551 4.845 4.320 -0.042 0.000 0.249 66 A C 1.413 178.986 177.584 -0.019 0.000 1.083 66 A CA 1.121 53.114 52.037 -0.072 0.000 0.768 66 A CB -0.520 18.444 19.000 -0.060 0.000 1.017 66 A HN 2.815 nan 8.150 nan 0.000 0.496 67 G N 2.130 110.904 108.800 -0.044 0.000 2.491 67 G HA2 -0.175 3.760 3.960 -0.042 0.000 0.203 67 G HA3 -0.175 3.760 3.960 -0.042 0.000 0.203 67 G C 0.031 175.002 174.900 0.120 0.000 1.052 67 G CA 0.100 45.249 45.100 0.081 0.000 0.675 67 G HN 0.765 nan 8.290 nan 0.000 0.504 68 D N 1.609 122.050 120.400 0.068 0.000 2.406 68 D HA 0.355 4.969 4.640 -0.042 0.000 0.234 68 D C 0.417 176.809 176.300 0.154 0.000 1.196 68 D CA 0.529 54.594 54.000 0.109 0.000 0.881 68 D CB 0.805 41.611 40.800 0.010 0.000 1.205 68 D HN 0.552 nan 8.370 nan 0.000 0.453 69 E N 0.861 121.146 120.200 0.141 0.000 2.166 69 E HA 0.297 4.621 4.350 -0.042 0.000 0.275 69 E C -0.664 175.911 176.600 -0.042 0.000 0.941 69 E CA -0.743 55.612 56.400 -0.074 0.000 0.784 69 E CB 0.794 30.424 29.700 -0.118 0.000 1.115 69 E HN 0.250 nan 8.360 nan 0.000 0.399 70 I N 4.013 124.507 120.570 -0.126 0.000 2.337 70 I HA 0.079 4.224 4.170 -0.042 0.000 0.291 70 I C 1.327 177.403 176.117 -0.069 0.000 1.046 70 I CA 0.056 61.334 61.300 -0.037 0.000 1.324 70 I CB 1.239 39.211 38.000 -0.047 0.000 1.409 70 I HN 0.564 nan 8.210 nan 0.000 0.494 71 T N 0.923 115.474 114.554 -0.005 0.000 2.971 71 T HA 0.461 4.786 4.350 -0.042 0.000 0.252 71 T C 0.675 175.348 174.700 -0.044 0.000 1.022 71 T CA 0.058 62.137 62.100 -0.035 0.000 0.980 71 T CB 0.476 69.330 68.868 -0.023 0.000 1.044 71 T HN 0.728 nan 8.240 nan 0.000 0.501 72 G N 0.141 108.936 108.800 -0.008 0.000 2.632 72 G HA2 0.531 4.466 3.960 -0.042 0.000 0.292 72 G HA3 0.531 4.466 3.960 -0.042 0.000 0.292 72 G C -2.254 172.633 174.900 -0.022 0.000 1.465 72 G CA -0.495 44.524 45.100 -0.135 0.000 0.824 72 G HN 0.337 nan 8.290 nan 0.000 0.509 73 V N 0.962 120.825 119.914 -0.085 0.000 2.577 73 V HA 0.581 4.676 4.120 -0.042 0.000 0.303 73 V C -0.216 175.883 176.094 0.008 0.000 1.042 73 V CA -0.642 61.686 62.300 0.047 0.000 0.872 73 V CB 1.344 33.186 31.823 0.031 0.000 0.998 73 V HN 0.942 nan 8.190 nan 0.000 0.423 74 N N 4.896 123.689 118.700 0.156 0.000 2.705 74 N HA -0.180 4.535 4.740 -0.042 0.000 0.255 74 N C 0.983 176.520 175.510 0.046 0.000 1.008 74 N CA 1.790 54.921 53.050 0.135 0.000 0.742 74 N CB -1.150 37.371 38.487 0.058 0.000 0.906 74 N HN 1.778 nan 8.380 nan 0.000 0.541 75 G N -0.844 107.947 108.800 -0.016 0.000 2.168 75 G HA2 -0.375 3.560 3.960 -0.042 0.000 0.257 75 G HA3 -0.375 3.560 3.960 -0.042 0.000 0.257 75 G C 0.081 174.844 174.900 -0.229 0.000 0.997 75 G CA 0.673 45.685 45.100 -0.147 0.000 0.708 75 G HN 0.759 nan 8.290 nan 0.000 0.520 76 R N 0.126 120.455 120.500 -0.285 0.000 2.476 76 R HA 0.565 4.880 4.340 -0.042 0.000 0.305 76 R C 0.177 176.355 176.300 -0.204 0.000 0.965 76 R CA -0.028 55.963 56.100 -0.182 0.000 0.867 76 R CB 1.171 31.411 30.300 -0.100 0.000 1.176 76 R HN 0.200 nan 8.270 nan 0.000 0.447 77 S N 3.001 118.605 115.700 -0.159 0.000 2.579 77 S HA 0.156 4.601 4.470 -0.042 0.000 0.275 77 S C 0.763 175.312 174.600 -0.085 0.000 1.345 77 S CA -0.310 57.814 58.200 -0.126 0.000 1.031 77 S CB 0.649 63.794 63.200 -0.092 0.000 0.892 77 S HN 0.603 nan 8.310 nan 0.000 0.529 78 I N 2.473 123.000 120.570 -0.073 0.000 4.154 78 I HA 0.363 4.508 4.170 -0.042 0.000 0.334 78 I C 0.272 176.362 176.117 -0.044 0.000 1.371 78 I CA 0.011 61.278 61.300 -0.054 0.000 1.110 78 I CB -0.002 37.966 38.000 -0.054 0.000 1.085 78 I HN 0.462 nan 8.210 nan 0.000 0.398 79 K N 1.133 121.507 120.400 -0.044 0.000 2.466 79 K HA 0.336 4.631 4.320 -0.042 0.000 0.278 79 K C 1.239 177.835 176.600 -0.006 0.000 1.048 79 K CA 1.262 57.532 56.287 -0.028 0.000 1.088 79 K CB -0.382 32.104 32.500 -0.023 0.000 0.884 79 K HN 0.377 nan 8.250 nan 0.000 0.478 80 G N 3.032 111.838 108.800 0.010 0.000 2.313 80 G HA2 -0.254 3.680 3.960 -0.042 0.000 0.215 80 G HA3 -0.254 3.680 3.960 -0.042 0.000 0.215 80 G C -0.335 174.581 174.900 0.026 0.000 1.023 80 G CA -0.083 45.036 45.100 0.032 0.000 0.626 80 G HN 0.512 nan 8.290 nan 0.000 0.503 81 K N 2.365 122.769 120.400 0.006 0.000 2.270 81 K HA 0.549 4.844 4.320 -0.042 0.000 0.276 81 K C 1.146 177.749 176.600 0.006 0.000 1.023 81 K CA 0.562 56.851 56.287 0.004 0.000 0.955 81 K CB 1.047 33.542 32.500 -0.008 0.000 0.975 81 K HN 0.496 nan 8.250 nan 0.000 0.471 82 T N -0.619 113.944 114.554 0.014 0.000 2.726 82 T HA 0.104 4.429 4.350 -0.042 0.000 0.294 82 T C 0.912 175.617 174.700 0.008 0.000 1.013 82 T CA -0.325 61.786 62.100 0.018 0.000 0.996 82 T CB 0.573 69.457 68.868 0.026 0.000 1.016 82 T HN 0.539 nan 8.240 nan 0.000 0.529 83 K N 0.417 120.824 120.400 0.013 0.000 2.097 83 K HA -0.068 4.227 4.320 -0.042 0.000 0.206 83 K C 2.317 178.923 176.600 0.009 0.000 1.049 83 K CA 1.484 57.777 56.287 0.010 0.000 0.933 83 K CB -0.849 31.663 32.500 0.021 0.000 0.717 83 K HN 0.591 nan 8.250 nan 0.000 0.442 84 V N 0.032 119.953 119.914 0.012 0.000 2.379 84 V HA -0.168 3.927 4.120 -0.042 0.000 0.245 84 V C 1.854 177.951 176.094 0.006 0.000 1.044 84 V CA 1.326 63.632 62.300 0.010 0.000 1.036 84 V CB -0.539 31.291 31.823 0.012 0.000 0.664 84 V HN 0.203 nan 8.190 nan 0.000 0.453 85 E N 0.911 121.114 120.200 0.005 0.000 2.085 85 E HA -0.164 4.161 4.350 -0.042 0.000 0.194 85 E C 2.343 178.942 176.600 -0.002 0.000 0.994 85 E CA 1.810 58.211 56.400 0.002 0.000 0.801 85 E CB -0.443 29.258 29.700 0.002 0.000 0.743 85 E HN 0.599 nan 8.360 nan 0.000 0.453 86 V N 1.367 121.279 119.914 -0.004 0.000 2.453 86 V HA -0.201 3.894 4.120 -0.042 0.000 0.247 86 V C 2.343 178.436 176.094 -0.003 0.000 1.048 86 V CA 1.648 63.944 62.300 -0.007 0.000 1.049 86 V CB -0.642 31.172 31.823 -0.014 0.000 0.672 86 V HN 0.307 nan 8.190 nan 0.000 0.457 87 A N -0.301 122.519 122.820 -0.000 0.000 1.898 87 A HA -0.235 4.060 4.320 -0.042 0.000 0.216 87 A C 2.332 179.916 177.584 -0.000 0.000 1.181 87 A CA 2.056 54.094 52.037 0.001 0.000 0.620 87 A CB -0.447 18.555 19.000 0.003 0.000 0.819 87 A HN 0.486 nan 8.150 nan 0.000 0.442 88 K N -0.876 119.524 120.400 -0.000 0.000 2.009 88 K HA -0.154 4.141 4.320 -0.042 0.000 0.210 88 K C 2.159 178.758 176.600 -0.001 0.000 1.049 88 K CA 1.879 58.166 56.287 -0.001 0.000 0.929 88 K CB -0.293 32.207 32.500 -0.000 0.000 0.714 88 K HN 0.501 nan 8.250 nan 0.000 0.440 89 M N 0.254 119.853 119.600 -0.001 0.000 2.089 89 M HA -0.263 4.192 4.480 -0.042 0.000 0.257 89 M C 2.144 178.446 176.300 0.002 0.000 1.071 89 M CA 1.801 57.101 55.300 -0.001 0.000 1.096 89 M CB -0.423 32.175 32.600 -0.004 0.000 1.330 89 M HN 0.200 nan 8.290 nan 0.000 0.403 90 I N -0.751 119.821 120.570 0.004 0.000 2.286 90 I HA -0.267 3.878 4.170 -0.042 0.000 0.245 90 I C 2.609 178.728 176.117 0.003 0.000 1.104 90 I CA 1.145 62.450 61.300 0.008 0.000 1.397 90 I CB -0.441 37.564 38.000 0.010 0.000 1.072 90 I HN 0.386 nan 8.210 nan 0.000 0.417 91 Q N 1.033 120.833 119.800 -0.001 0.000 2.170 91 Q HA -0.242 4.073 4.340 -0.042 0.000 0.203 91 Q C 1.845 177.843 176.000 -0.003 0.000 0.976 91 Q CA 1.551 57.351 55.803 -0.004 0.000 0.858 91 Q CB 0.080 28.814 28.738 -0.007 0.000 0.907 91 Q HN 0.527 nan 8.270 nan 0.000 0.433 92 E N -0.497 119.702 120.200 -0.001 0.000 2.371 92 E HA 0.004 4.329 4.350 -0.042 0.000 0.194 92 E C -0.274 176.327 176.600 0.001 0.000 1.012 92 E CA -0.050 56.349 56.400 -0.001 0.000 0.860 92 E CB 0.601 30.301 29.700 -0.001 0.000 0.811 92 E HN 0.098 nan 8.360 nan 0.000 0.502 93 V N 3.643 123.559 119.914 0.003 0.000 2.470 93 V HA 0.003 4.098 4.120 -0.042 0.000 0.276 93 V C 0.240 176.337 176.094 0.004 0.000 1.040 93 V CA 0.016 62.319 62.300 0.006 0.000 1.008 93 V CB 0.630 32.460 31.823 0.011 0.000 0.990 93 V HN 0.047 nan 8.190 nan 0.000 0.477 94 K N 4.758 125.160 120.400 0.003 0.000 2.285 94 K HA 0.593 4.888 4.320 -0.042 0.000 0.286 94 K C 0.861 177.463 176.600 0.003 0.000 1.072 94 K CA 0.548 56.836 56.287 0.002 0.000 0.913 94 K CB 1.095 33.595 32.500 0.001 0.000 1.067 94 K HN 0.991 nan 8.250 nan 0.000 0.479 95 G N 3.661 112.462 108.800 0.002 0.000 2.754 95 G HA2 -0.245 3.690 3.960 -0.042 0.000 0.241 95 G HA3 -0.245 3.690 3.960 -0.042 0.000 0.241 95 G C -0.805 174.098 174.900 0.005 0.000 1.281 95 G CA -0.577 44.525 45.100 0.003 0.000 0.971 95 G HN 0.571 nan 8.290 nan 0.000 0.569 96 E N 0.011 120.216 120.200 0.007 0.000 2.283 96 E HA 0.505 4.830 4.350 -0.042 0.000 0.278 96 E C -0.729 175.880 176.600 0.016 0.000 1.027 96 E CA -0.283 56.122 56.400 0.010 0.000 0.843 96 E CB 2.547 32.253 29.700 0.009 0.000 1.062 96 E HN 0.577 nan 8.360 nan 0.000 0.401 97 V N 2.836 122.761 119.914 0.019 0.000 2.656 97 V HA 0.354 4.449 4.120 -0.042 0.000 0.307 97 V C -0.559 175.556 176.094 0.036 0.000 1.051 97 V CA -0.343 61.975 62.300 0.030 0.000 0.893 97 V CB 2.142 33.981 31.823 0.027 0.000 0.999 97 V HN 0.778 nan 8.190 nan 0.000 0.426 98 T N 6.732 121.321 114.554 0.057 0.000 2.794 98 T HA 0.676 5.001 4.350 -0.042 0.000 0.280 98 T C -0.743 174.024 174.700 0.111 0.000 0.987 98 T CA -0.366 61.763 62.100 0.049 0.000 0.993 98 T CB 0.747 69.623 68.868 0.012 0.000 0.939 98 T HN 0.508 nan 8.240 nan 0.000 0.449 99 I N 4.555 125.168 120.570 0.070 0.000 2.362 99 I HA 0.354 4.499 4.170 -0.042 0.000 0.289 99 I C -0.533 175.666 176.117 0.136 0.000 0.994 99 I CA -0.903 60.488 61.300 0.152 0.000 1.158 99 I CB 1.341 39.405 38.000 0.106 0.000 1.315 99 I HN 0.734 nan 8.210 nan 0.000 0.451 100 H N 6.068 125.184 119.070 0.078 0.000 2.489 100 H HA 0.528 5.021 4.556 -0.105 0.000 0.322 100 H C -1.027 174.333 175.328 0.053 0.000 1.091 100 H CA -0.372 55.682 56.048 0.009 0.000 1.291 100 H CB 0.769 30.505 29.762 -0.043 0.000 1.436 100 H HN 0.454 nan 8.280 nan 0.000 0.480 101 Y N -0.623 119.708 120.300 0.053 0.000 2.615 101 Y HA 0.501 5.084 4.550 0.055 0.000 0.341 101 Y C -1.335 174.572 175.900 0.012 0.000 1.089 101 Y CA -1.449 56.658 58.100 0.012 0.000 1.049 101 Y CB 1.317 39.773 38.460 -0.005 0.000 1.296 101 Y HN 0.496 nan 8.280 nan 0.000 0.470 102 N N 1.475 120.282 118.700 0.178 0.000 2.479 102 N HA 0.260 4.975 4.740 -0.042 0.000 0.261 102 N C -1.598 174.089 175.510 0.294 0.000 0.979 102 N CA -1.031 52.106 53.050 0.145 0.000 0.930 102 N CB 1.535 40.072 38.487 0.082 0.000 1.172 102 N HN 0.468 nan 8.380 nan 0.000 0.499 103 K N 3.195 123.817 120.400 0.369 0.000 2.363 103 K HA 0.171 4.466 4.320 -0.042 0.000 0.289 103 K C -0.522 176.168 176.600 0.151 0.000 1.063 103 K CA -0.143 56.294 56.287 0.251 0.000 0.967 103 K CB 0.273 32.926 32.500 0.255 0.000 0.987 103 K HN 0.425 nan 8.250 nan 0.000 0.473 104 L N 3.964 125.267 121.223 0.132 0.000 2.436 104 L HA 0.023 4.338 4.340 -0.042 0.000 0.265 104 L C 1.588 178.505 176.870 0.078 0.000 1.168 104 L CA -0.124 54.783 54.840 0.111 0.000 0.815 104 L CB 1.073 43.212 42.059 0.134 0.000 1.109 104 L HN 0.700 nan 8.230 nan 0.000 0.462 105 Q N 1.952 121.790 119.800 0.064 0.000 2.172 105 Q HA 0.025 4.340 4.340 -0.042 0.000 0.200 105 Q C 0.579 176.601 176.000 0.036 0.000 0.964 105 Q CA 0.702 56.532 55.803 0.045 0.000 0.855 105 Q CB -0.218 28.543 28.738 0.037 0.000 0.918 105 Q HN 0.739 nan 8.270 nan 0.000 0.444 106 A N 3.389 126.231 122.820 0.037 0.000 2.531 106 A HA 0.041 4.336 4.320 -0.042 0.000 0.236 106 A C -0.299 177.298 177.584 0.022 0.000 1.062 106 A CA -0.449 51.602 52.037 0.024 0.000 0.760 106 A CB -0.015 18.997 19.000 0.019 0.000 0.995 106 A HN 0.277 nan 8.150 nan 0.000 0.501 107 D N 3.789 124.196 120.400 0.012 0.000 2.662 107 D HA 0.004 4.619 4.640 -0.042 0.000 0.237 107 D C -1.792 174.515 176.300 0.012 0.000 1.154 107 D CA -0.931 53.075 54.000 0.009 0.000 0.861 107 D CB -0.009 40.792 40.800 0.002 0.000 1.146 107 D HN 0.310 nan 8.370 nan 0.000 0.518 108 P HA -0.115 nan 4.420 nan 0.000 0.229 108 P C 1.153 178.462 177.300 0.015 0.000 1.160 108 P CA 1.317 64.428 63.100 0.018 0.000 0.777 108 P CB 0.074 31.779 31.700 0.009 0.000 0.814 109 K N 0.243 120.646 120.400 0.006 0.000 2.025 109 K HA -0.122 4.173 4.320 -0.042 0.000 0.207 109 K C 2.525 179.127 176.600 0.003 0.000 1.049 109 K CA 2.234 58.522 56.287 0.001 0.000 0.933 109 K CB -2.049 30.448 32.500 -0.005 0.000 0.714 109 K HN 0.315 nan 8.250 nan 0.000 0.438 110 Q N 0.026 119.826 119.800 -0.001 0.000 2.119 110 Q HA 0.241 4.556 4.340 -0.042 0.000 0.201 110 Q C 2.771 178.766 176.000 -0.009 0.000 0.972 110 Q CA 2.377 58.172 55.803 -0.014 0.000 0.847 110 Q CB -1.476 27.248 28.738 -0.023 0.000 0.903 110 Q HN 1.104 nan 8.270 nan 0.000 0.433 111 L N 0.088 121.327 121.223 0.028 0.000 2.131 111 L HA -0.028 4.287 4.340 -0.042 0.000 0.210 111 L C 2.274 179.259 176.870 0.191 0.000 1.092 111 L CA 2.780 57.681 54.840 0.102 0.000 0.759 111 L CB -1.045 41.083 42.059 0.115 0.000 0.903 111 L HN 0.750 nan 8.230 nan 0.000 0.435 112 E N -0.504 119.756 120.200 0.100 0.000 2.190 112 E HA 0.041 4.366 4.350 -0.042 0.000 0.191 112 E C 2.304 178.943 176.600 0.064 0.000 0.978 112 E CA 1.021 57.475 56.400 0.090 0.000 0.839 112 E CB 0.074 29.790 29.700 0.027 0.000 0.787 112 E HN 0.561 nan 8.360 nan 0.000 0.473 113 V N 1.318 121.244 119.914 0.021 0.000 2.270 113 V HA -0.196 3.899 4.120 -0.042 0.000 0.245 113 V C 2.291 178.364 176.094 -0.035 0.000 1.043 113 V CA 1.677 63.972 62.300 -0.008 0.000 1.014 113 V CB -0.559 31.251 31.823 -0.023 0.000 0.645 113 V HN 0.158 nan 8.190 nan 0.000 0.447 114 L N -0.983 120.187 121.223 -0.088 0.000 2.083 114 L HA -0.009 4.306 4.340 -0.042 0.000 0.209 114 L C 2.195 178.912 176.870 -0.256 0.000 1.083 114 L CA 1.747 56.464 54.840 -0.205 0.000 0.752 114 L CB -0.940 40.926 42.059 -0.320 0.000 0.899 114 L HN 0.486 nan 8.230 nan 0.000 0.433 115 F N -0.728 119.184 119.950 -0.063 0.000 2.802 115 F HA -0.058 4.444 4.527 -0.041 0.000 0.300 115 F C 1.923 177.699 175.800 -0.039 0.000 1.168 115 F CA -0.030 57.937 58.000 -0.055 0.000 1.433 115 F CB -0.273 38.694 39.000 -0.055 0.000 1.115 115 F HN 0.224 nan 8.300 nan 0.000 0.582 116 N N 0.016 118.765 118.700 0.083 0.000 2.250 116 N HA 0.121 4.836 4.740 -0.042 0.000 0.181 116 N C 1.050 176.580 175.510 0.035 0.000 1.017 116 N CA 1.268 54.347 53.050 0.047 0.000 0.866 116 N CB -0.003 38.493 38.487 0.015 0.000 0.985 116 N HN 0.349 nan 8.380 nan 0.000 0.429 117 G N -0.381 108.425 108.800 0.010 0.000 2.352 117 G HA2 0.187 4.122 3.960 -0.042 0.000 0.283 117 G HA3 0.187 4.122 3.960 -0.042 0.000 0.283 117 G C -2.737 172.152 174.900 -0.017 0.000 1.308 117 G CA -0.631 44.473 45.100 0.007 0.000 0.892 117 G HN 0.076 nan 8.290 nan 0.000 0.504 118 P HA 0.590 nan 4.420 nan 0.000 0.281 118 P C 0.793 178.099 177.300 0.010 0.000 1.281 118 P CA 0.872 63.975 63.100 0.005 0.000 0.811 118 P CB 1.074 32.776 31.700 0.003 0.000 1.154 119 G N -0.350 108.463 108.800 0.022 0.000 2.143 119 G HA2 -0.171 3.764 3.960 -0.042 0.000 0.248 119 G HA3 -0.171 3.764 3.960 -0.042 0.000 0.248 119 G C 0.045 174.971 174.900 0.044 0.000 0.991 119 G CA -0.215 44.901 45.100 0.028 0.000 0.689 119 G HN 0.521 nan 8.290 nan 0.000 0.522 120 I N 1.067 121.673 120.570 0.059 0.000 2.337 120 I HA 0.261 4.405 4.170 -0.042 0.000 0.291 120 I C 0.621 176.791 176.117 0.088 0.000 1.046 120 I CA -0.261 61.098 61.300 0.098 0.000 1.324 120 I CB 1.235 39.323 38.000 0.147 0.000 1.409 120 I HN 0.247 nan 8.210 nan 0.000 0.494 121 E N 5.824 126.075 120.200 0.086 0.000 2.227 121 E HA 0.395 4.720 4.350 -0.042 0.000 0.282 121 E C -0.783 175.860 176.600 0.072 0.000 1.015 121 E CA -0.355 56.087 56.400 0.070 0.000 0.823 121 E CB 1.092 30.829 29.700 0.061 0.000 1.081 121 E HN 0.724 nan 8.360 nan 0.000 0.396 122 S N 1.773 117.511 115.700 0.063 0.000 2.564 122 S HA 0.581 5.026 4.470 -0.042 0.000 0.274 122 S C -1.008 173.623 174.600 0.052 0.000 1.124 122 S CA -0.950 57.284 58.200 0.058 0.000 0.869 122 S CB 1.726 64.964 63.200 0.063 0.000 1.105 122 S HN 0.227 nan 8.310 nan 0.000 0.472 123 V N 1.750 121.690 119.914 0.044 0.000 2.448 123 V HA 0.538 4.633 4.120 -0.042 0.000 0.295 123 V C -0.038 176.080 176.094 0.041 0.000 1.025 123 V CA -0.773 61.548 62.300 0.035 0.000 0.859 123 V CB 1.522 33.357 31.823 0.021 0.000 0.988 123 V HN 1.000 nan 8.190 nan 0.000 0.431 124 K N 5.065 125.484 120.400 0.031 0.000 2.258 124 K HA 0.691 4.986 4.320 -0.042 0.000 0.284 124 K C -0.647 175.942 176.600 -0.018 0.000 1.051 124 K CA -0.308 55.990 56.287 0.018 0.000 0.923 124 K CB 0.714 33.181 32.500 -0.055 0.000 1.046 124 K HN 0.732 nan 8.250 nan 0.000 0.474 125 I N 0.000 120.567 120.570 -0.004 0.000 2.984 125 I HA 0.000 4.145 4.170 -0.042 0.000 0.288 125 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 125 I CB 0.000 38.001 38.000 0.001 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494