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 2opk_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPKHGNLFAD VPVGAPDEIF QPLLERKGLK IERIISNGQA SPPGFWYDSP DATA SEQUENCE QDEWVXVVSG SAGIECEGDT APRVXRPGDW LHVPAHCRHR VAWTDGGEPT DATA SEQUENCE VWLAVHCDA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.311 176.300 0.018 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 P HA 0.449 nan 4.420 nan 0.000 0.274 3 P C -0.941 176.395 177.300 0.059 0.000 1.231 3 P CA -0.466 62.657 63.100 0.039 0.000 0.790 3 P CB 0.787 32.514 31.700 0.045 0.000 0.951 4 K N 0.817 121.245 120.400 0.047 0.000 2.340 4 K HA 0.667 4.988 4.320 0.001 0.000 0.244 4 K C -0.687 175.949 176.600 0.059 0.000 0.973 4 K CA -0.996 55.299 56.287 0.013 0.000 0.828 4 K CB 1.630 34.099 32.500 -0.052 0.000 1.226 4 K HN 0.780 nan 8.250 nan 0.000 0.437 5 H N -1.877 117.193 119.070 -0.000 0.000 2.928 5 H HA 0.828 5.384 4.556 0.001 0.000 0.371 5 H C -0.513 174.815 175.328 0.000 0.000 1.186 5 H CA -1.013 55.035 56.048 -0.001 0.000 1.134 5 H CB 2.231 31.994 29.762 0.002 0.000 1.824 5 H HN 0.989 nan 8.280 nan 0.000 0.554 6 G N -0.031 108.812 108.800 0.071 0.000 2.606 6 G HA2 0.294 4.254 3.960 0.001 0.000 0.300 6 G HA3 0.294 4.254 3.960 0.001 0.000 0.300 6 G C -1.831 173.104 174.900 0.057 0.000 1.360 6 G CA -1.037 44.080 45.100 0.028 0.000 0.783 6 G HN 0.781 nan 8.290 nan 0.000 0.484 7 N N 0.097 118.813 118.700 0.027 0.000 2.371 7 N HA 0.262 5.002 4.740 0.001 0.000 0.291 7 N C 0.842 176.309 175.510 -0.071 0.000 1.053 7 N CA -0.627 52.431 53.050 0.013 0.000 0.870 7 N CB 2.296 40.833 38.487 0.083 0.000 1.503 7 N HN 0.323 nan 8.380 nan 0.000 0.485 8 L N 2.201 123.283 121.223 -0.235 0.000 2.362 8 L HA 0.002 4.342 4.340 0.001 0.000 0.219 8 L C 0.727 177.320 176.870 -0.462 0.000 1.134 8 L CA 1.008 55.613 54.840 -0.392 0.000 0.807 8 L CB -0.230 41.484 42.059 -0.575 0.000 0.927 8 L HN 0.485 nan 8.230 nan 0.000 0.447 9 F N -0.085 119.879 119.950 0.023 0.000 2.765 9 F HA 0.258 4.785 4.527 0.001 0.000 0.302 9 F C 1.337 177.147 175.800 0.016 0.000 1.111 9 F CA -0.538 57.471 58.000 0.016 0.000 1.359 9 F CB -0.457 38.550 39.000 0.012 0.000 1.097 9 F HN -0.123 nan 8.300 nan 0.000 0.577 10 A N -0.292 122.603 122.820 0.125 0.000 2.304 10 A HA 0.433 4.754 4.320 0.001 0.000 0.301 10 A C 0.422 178.040 177.584 0.056 0.000 1.132 10 A CA -0.461 51.628 52.037 0.088 0.000 0.819 10 A CB 0.063 19.102 19.000 0.065 0.000 1.094 10 A HN 0.387 nan 8.150 nan 0.000 0.492 11 D N 0.323 120.754 120.400 0.052 0.000 2.689 11 D HA -0.129 4.512 4.640 0.001 0.000 0.237 11 D C -0.432 175.891 176.300 0.039 0.000 1.148 11 D CA 0.992 55.015 54.000 0.038 0.000 0.656 11 D CB -1.626 39.189 40.800 0.025 0.000 1.050 11 D HN 0.269 nan 8.370 nan 0.000 0.426 12 V N 1.918 121.865 119.914 0.054 0.000 2.372 12 V HA 0.193 4.314 4.120 0.001 0.000 0.261 12 V C -1.365 174.756 176.094 0.044 0.000 1.055 12 V CA -1.017 61.316 62.300 0.055 0.000 0.930 12 V CB 0.955 32.830 31.823 0.087 0.000 1.031 12 V HN 0.040 nan 8.190 nan 0.000 0.479 13 P HA 0.207 nan 4.420 nan 0.000 0.273 13 P C -0.303 177.016 177.300 0.032 0.000 1.428 13 P CA -0.093 63.025 63.100 0.030 0.000 0.995 13 P CB 0.658 32.374 31.700 0.026 0.000 1.286 14 V N 2.990 122.923 119.914 0.032 0.000 2.655 14 V HA 0.263 4.383 4.120 0.001 0.000 0.300 14 V C 1.779 177.888 176.094 0.027 0.000 1.044 14 V CA 1.209 63.527 62.300 0.031 0.000 1.095 14 V CB 0.042 31.881 31.823 0.027 0.000 0.952 14 V HN 0.933 nan 8.190 nan 0.000 0.485 15 G N 3.565 112.382 108.800 0.028 0.000 2.166 15 G HA2 -0.162 3.799 3.960 0.001 0.000 0.260 15 G HA3 -0.162 3.799 3.960 0.001 0.000 0.260 15 G C 0.475 175.390 174.900 0.025 0.000 0.986 15 G CA 0.232 45.348 45.100 0.026 0.000 0.683 15 G HN 1.642 nan 8.290 nan 0.000 0.527 16 A N 0.247 123.083 122.820 0.027 0.000 2.565 16 A HA 0.528 4.848 4.320 0.001 0.000 0.237 16 A C 0.077 177.676 177.584 0.026 0.000 1.053 16 A CA 0.257 52.309 52.037 0.025 0.000 0.755 16 A CB 0.395 19.410 19.000 0.026 0.000 0.980 16 A HN 0.172 nan 8.150 nan 0.000 0.506 17 P HA -0.048 nan 4.420 nan 0.000 0.218 17 P C -0.018 177.296 177.300 0.024 0.000 1.149 17 P CA 1.268 64.381 63.100 0.021 0.000 0.817 17 P CB 0.191 31.901 31.700 0.016 0.000 0.785 18 D N -1.084 119.332 120.400 0.028 0.000 2.423 18 D HA 0.182 4.822 4.640 0.001 0.000 0.235 18 D C -0.065 176.260 176.300 0.043 0.000 1.011 18 D CA -0.597 53.423 54.000 0.035 0.000 0.963 18 D CB 1.521 42.342 40.800 0.035 0.000 1.349 18 D HN -0.006 nan 8.370 nan 0.000 0.508 19 E N 0.538 120.772 120.200 0.056 0.000 2.373 19 E HA 0.195 4.546 4.350 0.001 0.000 0.267 19 E C -0.252 176.377 176.600 0.048 0.000 1.032 19 E CA -0.123 56.285 56.400 0.014 0.000 0.889 19 E CB 1.065 30.771 29.700 0.010 0.000 0.984 19 E HN 0.199 nan 8.360 nan 0.000 0.425 20 I N 3.609 124.129 120.570 -0.084 0.000 2.404 20 I HA 0.322 4.493 4.170 0.001 0.000 0.293 20 I C -0.502 175.518 176.117 -0.161 0.000 0.992 20 I CA -0.450 60.849 61.300 -0.002 0.000 1.149 20 I CB 0.627 38.623 38.000 -0.006 0.000 1.315 20 I HN 0.386 nan 8.210 nan 0.000 0.446 21 F N 3.994 123.948 119.950 0.006 0.000 2.520 21 F HA 0.527 5.054 4.527 0.001 0.000 0.322 21 F C 0.079 175.882 175.800 0.006 0.000 1.103 21 F CA -0.545 57.457 58.000 0.003 0.000 0.926 21 F CB 1.765 40.757 39.000 -0.013 0.000 1.154 21 F HN 0.311 nan 8.300 nan 0.000 0.453 22 Q N 4.273 124.167 119.800 0.157 0.000 2.269 22 Q HA 0.312 4.652 4.340 0.001 0.000 0.263 22 Q C -2.781 173.269 176.000 0.083 0.000 0.983 22 Q CA -2.213 53.647 55.803 0.094 0.000 0.777 22 Q CB 2.873 31.641 28.738 0.049 0.000 1.273 22 Q HN 0.217 nan 8.270 nan 0.000 0.440 23 P HA 0.067 nan 4.420 nan 0.000 0.276 23 P C -0.077 177.245 177.300 0.036 0.000 1.235 23 P CA 0.037 63.173 63.100 0.059 0.000 0.772 23 P CB 1.148 32.873 31.700 0.041 0.000 0.871 24 L N 1.889 123.134 121.223 0.036 0.000 2.316 24 L HA 0.246 4.587 4.340 0.001 0.000 0.207 24 L C 0.811 177.688 176.870 0.012 0.000 1.070 24 L CA 0.616 55.466 54.840 0.017 0.000 0.820 24 L CB -0.039 42.030 42.059 0.016 0.000 0.992 24 L HN 0.285 nan 8.230 nan 0.000 0.466 25 L N -0.073 121.162 121.223 0.020 0.000 2.482 25 L HA 0.438 4.778 4.340 0.001 0.000 0.263 25 L C -1.484 175.398 176.870 0.019 0.000 0.957 25 L CA -0.161 54.687 54.840 0.012 0.000 0.836 25 L CB 2.260 44.322 42.059 0.004 0.000 1.324 25 L HN -0.019 nan 8.230 nan 0.000 0.406 26 E N 4.880 125.086 120.200 0.011 0.000 2.241 26 E HA 0.650 5.001 4.350 0.001 0.000 0.263 26 E C -1.070 175.533 176.600 0.004 0.000 0.882 26 E CA -0.918 55.489 56.400 0.010 0.000 0.769 26 E CB 1.921 31.625 29.700 0.006 0.000 1.185 26 E HN 0.345 nan 8.360 nan 0.000 0.415 27 R N 0.735 121.237 120.500 0.004 0.000 2.869 27 R HA 0.484 4.824 4.340 0.001 0.000 0.263 27 R C -0.468 175.832 176.300 0.001 0.000 1.066 27 R CA -0.957 55.143 56.100 -0.000 0.000 0.960 27 R CB 0.505 30.802 30.300 -0.004 0.000 1.221 27 R HN 0.470 nan 8.270 nan 0.000 0.474 28 K N 0.390 120.789 120.400 -0.001 0.000 2.437 28 K HA 0.251 4.572 4.320 0.001 0.000 0.277 28 K C 1.033 177.635 176.600 0.003 0.000 1.073 28 K CA 0.877 57.164 56.287 -0.000 0.000 1.105 28 K CB -1.345 31.154 32.500 -0.001 0.000 0.881 28 K HN 0.905 nan 8.250 nan 0.000 0.475 29 G N 0.204 109.008 108.800 0.007 0.000 2.179 29 G HA2 -0.050 3.911 3.960 0.001 0.000 0.257 29 G HA3 -0.050 3.911 3.960 0.001 0.000 0.257 29 G C -0.067 174.847 174.900 0.023 0.000 1.010 29 G CA 0.528 45.636 45.100 0.014 0.000 0.736 29 G HN 1.676 nan 8.290 nan 0.000 0.513 30 L N -0.947 120.290 121.223 0.024 0.000 2.493 30 L HA 0.848 5.188 4.340 0.001 0.000 0.265 30 L C -0.786 176.113 176.870 0.048 0.000 0.954 30 L CA -0.941 53.920 54.840 0.036 0.000 0.844 30 L CB 1.947 44.014 42.059 0.013 0.000 1.302 30 L HN 0.170 nan 8.230 nan 0.000 0.405 31 K N 5.563 126.019 120.400 0.093 0.000 2.565 31 K HA 0.629 4.949 4.320 0.001 0.000 0.249 31 K C -1.681 175.009 176.600 0.150 0.000 0.958 31 K CA -0.473 55.879 56.287 0.108 0.000 0.806 31 K CB 1.306 33.864 32.500 0.097 0.000 1.194 31 K HN 0.665 nan 8.250 nan 0.000 0.434 32 I N 4.354 124.982 120.570 0.097 0.000 2.359 32 I HA 0.304 4.475 4.170 0.001 0.000 0.294 32 I C -0.151 176.031 176.117 0.109 0.000 0.987 32 I CA -0.488 60.868 61.300 0.094 0.000 1.225 32 I CB 1.572 39.599 38.000 0.044 0.000 1.366 32 I HN 0.691 nan 8.210 nan 0.000 0.466 33 E N 6.022 126.303 120.200 0.135 0.000 2.408 33 E HA 0.522 4.872 4.350 0.001 0.000 0.275 33 E C -1.190 175.472 176.600 0.104 0.000 0.935 33 E CA -1.203 55.275 56.400 0.130 0.000 0.775 33 E CB 2.251 32.071 29.700 0.200 0.000 1.277 33 E HN 0.465 nan 8.360 nan 0.000 0.455 34 R N 2.113 122.654 120.500 0.068 0.000 2.368 34 R HA 0.501 4.842 4.340 0.001 0.000 0.302 34 R C -0.795 175.498 176.300 -0.012 0.000 1.002 34 R CA -0.477 55.644 56.100 0.035 0.000 0.929 34 R CB 0.778 31.078 30.300 -0.001 0.000 1.073 34 R HN 0.588 nan 8.270 nan 0.000 0.464 35 I N 5.231 125.777 120.570 -0.039 0.000 2.433 35 I HA 0.342 4.513 4.170 0.001 0.000 0.292 35 I C -0.413 175.694 176.117 -0.017 0.000 1.001 35 I CA -0.991 60.153 61.300 -0.259 0.000 1.119 35 I CB 1.976 39.657 38.000 -0.533 0.000 1.289 35 I HN 0.396 nan 8.210 nan 0.000 0.438 36 I N 4.504 125.013 120.570 -0.102 0.000 2.355 36 I HA 0.349 4.520 4.170 0.001 0.000 0.288 36 I C 0.020 176.155 176.117 0.030 0.000 0.999 36 I CA -0.154 61.160 61.300 0.024 0.000 1.163 36 I CB 1.319 39.323 38.000 0.007 0.000 1.316 36 I HN 0.513 nan 8.210 nan 0.000 0.454 37 S N 6.144 121.935 115.700 0.152 0.000 2.593 37 S HA 0.497 4.968 4.470 0.001 0.000 0.297 37 S C 0.309 174.970 174.600 0.101 0.000 1.112 37 S CA -0.736 57.553 58.200 0.148 0.000 1.043 37 S CB 1.618 65.004 63.200 0.308 0.000 1.054 37 S HN 0.521 nan 8.310 nan 0.000 0.516 38 N N 1.030 119.780 118.700 0.084 0.000 2.672 38 N HA 0.271 5.011 4.740 0.001 0.000 0.295 38 N C 0.417 175.972 175.510 0.075 0.000 1.924 38 N CA 0.070 53.161 53.050 0.068 0.000 0.851 38 N CB 1.141 39.658 38.487 0.049 0.000 1.281 38 N HN 1.012 nan 8.380 nan 0.000 0.494 39 G N 0.992 109.854 108.800 0.103 0.000 2.157 39 G HA2 -0.274 3.687 3.960 0.001 0.000 0.239 39 G HA3 -0.274 3.687 3.960 0.001 0.000 0.239 39 G C 0.104 175.072 174.900 0.114 0.000 0.982 39 G CA -0.076 45.093 45.100 0.116 0.000 0.650 39 G HN 0.393 nan 8.290 nan 0.000 0.527 40 Q N 0.158 120.019 119.800 0.101 0.000 2.312 40 Q HA 0.775 5.116 4.340 0.001 0.000 0.236 40 Q C 0.420 176.477 176.000 0.095 0.000 0.965 40 Q CA 0.694 56.544 55.803 0.078 0.000 0.894 40 Q CB 1.464 30.233 28.738 0.051 0.000 1.225 40 Q HN 1.130 nan 8.270 nan 0.000 0.478 41 A N 0.437 123.293 122.820 0.059 0.000 2.527 41 A HA 0.691 5.011 4.320 0.001 0.000 0.293 41 A C -0.829 176.741 177.584 -0.024 0.000 1.117 41 A CA -0.869 51.199 52.037 0.051 0.000 0.723 41 A CB 1.506 20.557 19.000 0.084 0.000 1.313 41 A HN 0.596 nan 8.150 nan 0.000 0.411 42 S N 2.623 118.291 115.700 -0.054 0.000 2.549 42 S HA 0.364 4.835 4.470 0.001 0.000 0.286 42 S C -2.124 172.402 174.600 -0.122 0.000 1.314 42 S CA -0.374 57.740 58.200 -0.143 0.000 1.062 42 S CB -0.062 63.071 63.200 -0.113 0.000 0.865 42 S HN 0.576 nan 8.310 nan 0.000 0.498 43 P HA 0.232 nan 4.420 nan 0.000 0.272 43 P C -2.756 174.518 177.300 -0.042 0.000 1.230 43 P CA -1.697 61.350 63.100 -0.088 0.000 0.788 43 P CB -0.793 30.841 31.700 -0.110 0.000 0.949 44 P HA 0.003 nan 4.420 nan 0.000 0.262 44 P C 1.085 178.398 177.300 0.021 0.000 1.182 44 P CA 1.634 64.731 63.100 -0.005 0.000 0.761 44 P CB -0.323 31.383 31.700 0.011 0.000 0.795 45 G N 2.324 111.137 108.800 0.021 0.000 2.184 45 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 45 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 45 G C 0.013 174.957 174.900 0.072 0.000 0.975 45 G CA -0.362 44.797 45.100 0.097 0.000 0.642 45 G HN 0.537 nan 8.290 nan 0.000 0.536 46 F N 0.759 120.571 119.950 -0.231 0.000 2.427 46 F HA 0.635 5.162 4.527 0.000 0.000 0.352 46 F C -0.083 175.352 175.800 -0.609 0.000 1.100 46 F CA -0.995 56.826 58.000 -0.299 0.000 1.191 46 F CB 0.458 39.251 39.000 -0.345 0.000 1.128 46 F HN 0.061 nan 8.300 nan 0.000 0.533 47 W N 5.813 126.425 121.300 -1.147 0.000 2.839 47 W HA 0.415 5.075 4.660 0.000 0.000 0.334 47 W C -1.494 174.269 176.519 -1.259 0.000 1.064 47 W CA -0.729 56.083 57.345 -0.888 0.000 1.236 47 W CB 0.846 30.065 29.460 -0.402 0.000 1.405 47 W HN 0.307 nan 8.180 nan 0.000 0.478 48 Y N 2.314 122.234 120.300 -0.634 0.000 2.336 48 Y HA 0.300 4.851 4.550 0.002 0.000 0.331 48 Y C 0.508 176.313 175.900 -0.158 0.000 1.211 48 Y CA 0.269 58.127 58.100 -0.403 0.000 1.346 48 Y CB 0.769 38.943 38.460 -0.477 0.000 1.271 48 Y HN 0.173 nan 8.280 nan 0.000 0.538 49 D N 1.101 121.573 120.400 0.119 0.000 2.365 49 D HA 0.155 4.796 4.640 0.001 0.000 0.235 49 D C -1.466 174.892 176.300 0.095 0.000 1.368 49 D CA -0.210 53.868 54.000 0.130 0.000 1.001 49 D CB 1.251 42.113 40.800 0.104 0.000 1.364 49 D HN 0.398 nan 8.370 nan 0.000 0.577 50 S N 3.414 119.129 115.700 0.024 0.000 2.503 50 S HA 0.636 5.107 4.470 0.001 0.000 0.301 50 S C -1.907 172.468 174.600 -0.375 0.000 1.087 50 S CA -1.526 56.631 58.200 -0.071 0.000 1.042 50 S CB 1.829 65.045 63.200 0.028 0.000 1.043 50 S HN 0.289 nan 8.310 nan 0.000 0.489 51 P HA 0.026 nan 4.420 nan 0.000 0.237 51 P C -0.166 177.033 177.300 -0.168 0.000 1.178 51 P CA 0.519 63.406 63.100 -0.355 0.000 0.766 51 P CB 0.180 31.855 31.700 -0.042 0.000 0.876 52 Q N 0.072 119.818 119.800 -0.090 0.000 2.226 52 Q HA 0.268 4.608 4.340 0.001 0.000 0.256 52 Q C -0.520 175.494 176.000 0.023 0.000 0.962 52 Q CA -0.880 54.926 55.803 0.005 0.000 0.887 52 Q CB 1.030 29.810 28.738 0.070 0.000 1.282 52 Q HN -0.049 nan 8.270 nan 0.000 0.449 53 D N 1.542 121.983 120.400 0.068 0.000 2.362 53 D HA 0.096 4.737 4.640 0.001 0.000 0.242 53 D C -0.648 175.715 176.300 0.105 0.000 1.132 53 D CA 0.315 54.377 54.000 0.105 0.000 0.907 53 D CB 0.734 41.685 40.800 0.252 0.000 1.195 53 D HN 0.320 nan 8.370 nan 0.000 0.429 54 E N 0.791 121.030 120.200 0.064 0.000 2.248 54 E HA 0.384 4.735 4.350 0.001 0.000 0.267 54 E C -1.638 175.044 176.600 0.135 0.000 0.877 54 E CA -0.945 55.439 56.400 -0.026 0.000 0.759 54 E CB 1.399 30.999 29.700 -0.165 0.000 1.182 54 E HN 0.466 nan 8.360 nan 0.000 0.418 55 W N 6.024 127.289 121.300 -0.059 0.000 2.471 55 W HA 0.565 5.226 4.660 0.001 0.000 0.318 55 W C -1.742 174.763 176.519 -0.024 0.000 1.034 55 W CA -0.465 56.891 57.345 0.018 0.000 1.224 55 W CB 1.230 30.659 29.460 -0.052 0.000 1.335 55 W HN 0.356 nan 8.180 nan 0.000 0.452 59 V N 2.071 121.927 119.914 -0.096 0.000 2.685 59 V HA 0.271 4.392 4.120 0.001 0.000 0.244 59 V C 0.843 176.995 176.094 0.096 0.000 1.054 59 V CA 1.518 63.836 62.300 0.029 0.000 1.076 59 V CB 1.124 32.951 31.823 0.008 0.000 0.725 59 V HN 0.770 nan 8.190 nan 0.000 0.467 60 S N -2.011 113.703 115.700 0.024 0.000 2.556 60 S HA 0.624 5.094 4.470 0.001 0.000 0.271 60 S C -0.094 174.449 174.600 -0.095 0.000 1.135 60 S CA 0.326 58.551 58.200 0.042 0.000 0.858 60 S CB 1.442 64.781 63.200 0.232 0.000 1.114 60 S HN 1.141 nan 8.310 nan 0.000 0.468 61 G N 2.166 110.921 108.800 -0.075 0.000 2.499 61 G HA2 0.089 4.049 3.960 0.001 0.000 0.232 61 G HA3 0.089 4.049 3.960 0.001 0.000 0.232 61 G C -0.272 174.555 174.900 -0.120 0.000 1.251 61 G CA 0.326 45.372 45.100 -0.091 0.000 0.917 61 G HN 2.220 nan 8.290 nan 0.000 0.580 62 S N -1.340 114.279 115.700 -0.136 0.000 2.567 62 S HA 0.997 5.467 4.470 0.001 0.000 0.270 62 S C -0.470 173.958 174.600 -0.287 0.000 1.152 62 S CA 0.532 58.651 58.200 -0.135 0.000 0.835 62 S CB 1.322 64.590 63.200 0.113 0.000 1.115 62 S HN 2.768 nan 8.310 nan 0.000 0.459 63 A N 0.188 122.641 122.820 -0.612 0.000 2.599 63 A HA 0.948 5.269 4.320 0.001 0.000 0.290 63 A C -0.303 176.404 177.584 -1.462 0.000 1.101 63 A CA -0.457 50.946 52.037 -1.057 0.000 0.674 63 A CB 0.908 19.636 19.000 -0.452 0.000 1.277 63 A HN 1.977 nan 8.150 nan 0.000 0.419 64 G N 0.135 107.851 108.800 -1.807 0.000 2.470 64 G HA2 0.603 4.564 3.960 0.001 0.000 0.320 64 G HA3 0.603 4.564 3.960 0.001 0.000 0.320 64 G C -0.890 173.780 174.900 -0.384 0.000 1.245 64 G CA -0.373 44.148 45.100 -0.965 0.000 0.935 64 G HN 0.625 nan 8.290 nan 0.000 0.476 65 I N 1.030 121.521 120.570 -0.132 0.000 2.474 65 I HA 0.401 4.572 4.170 0.001 0.000 0.294 65 I C -0.409 175.740 176.117 0.054 0.000 1.005 65 I CA -0.695 60.609 61.300 0.006 0.000 1.113 65 I CB 2.583 40.622 38.000 0.066 0.000 1.289 65 I HN 0.436 nan 8.210 nan 0.000 0.436 66 E N 5.293 125.553 120.200 0.100 0.000 2.185 66 E HA 0.366 4.717 4.350 0.001 0.000 0.261 66 E C -1.512 175.268 176.600 0.300 0.000 0.879 66 E CA -0.543 55.954 56.400 0.161 0.000 0.756 66 E CB 1.582 31.356 29.700 0.123 0.000 1.152 66 E HN 0.615 nan 8.360 nan 0.000 0.416 67 C N 3.529 122.996 119.300 0.277 0.000 2.466 67 C HA 0.219 4.680 4.460 0.001 0.000 0.379 67 C C 0.556 175.730 174.990 0.307 0.000 1.251 67 C CA -0.510 58.698 59.018 0.316 0.000 2.263 67 C CB 0.531 28.363 27.740 0.153 0.000 2.511 67 C HN 0.792 nan 8.230 nan 0.000 0.573 68 E N 0.494 120.816 120.200 0.203 0.000 2.480 68 E HA 0.331 4.681 4.350 0.001 0.000 0.258 68 E C 1.190 177.759 176.600 -0.052 0.000 0.984 68 E CA 1.265 57.573 56.400 -0.153 0.000 0.930 68 E CB 0.072 29.488 29.700 -0.473 0.000 0.936 68 E HN 1.007 nan 8.360 nan 0.000 0.466 69 G N 4.110 112.889 108.800 -0.036 0.000 2.279 69 G HA2 -0.229 3.731 3.960 0.001 0.000 0.223 69 G HA3 -0.229 3.731 3.960 0.001 0.000 0.223 69 G C -0.182 174.744 174.900 0.043 0.000 1.015 69 G CA -0.015 45.083 45.100 -0.004 0.000 0.621 69 G HN 0.639 nan 8.290 nan 0.000 0.506 70 D N 1.154 121.605 120.400 0.085 0.000 2.472 70 D HA 0.393 5.034 4.640 0.001 0.000 0.237 70 D C 1.929 178.285 176.300 0.093 0.000 1.141 70 D CA 1.039 55.094 54.000 0.092 0.000 0.875 70 D CB 1.288 42.161 40.800 0.122 0.000 1.192 70 D HN 0.443 nan 8.370 nan 0.000 0.450 71 T N -0.958 113.639 114.554 0.072 0.000 3.067 71 T HA 0.391 4.741 4.350 0.001 0.000 0.257 71 T C 0.539 175.286 174.700 0.078 0.000 1.105 71 T CA 0.276 62.416 62.100 0.067 0.000 1.104 71 T CB 0.300 69.197 68.868 0.048 0.000 0.925 71 T HN 0.437 nan 8.240 nan 0.000 0.498 72 A N 1.199 124.071 122.820 0.088 0.000 2.606 72 A HA 0.732 5.053 4.320 0.001 0.000 0.293 72 A C -3.166 174.488 177.584 0.118 0.000 1.082 72 A CA -1.870 50.228 52.037 0.101 0.000 0.685 72 A CB 0.698 19.750 19.000 0.087 0.000 1.284 72 A HN 0.115 nan 8.150 nan 0.000 0.408 73 P HA 0.335 nan 4.420 nan 0.000 0.268 73 P C -0.773 176.599 177.300 0.120 0.000 1.205 73 P CA 0.005 63.194 63.100 0.147 0.000 0.771 73 P CB 0.343 32.185 31.700 0.237 0.000 0.858 74 R N 1.798 122.337 120.500 0.064 0.000 2.242 74 R HA 0.271 4.612 4.340 0.001 0.000 0.334 74 R C 0.126 176.427 176.300 0.002 0.000 1.071 74 R CA -0.564 55.553 56.100 0.028 0.000 0.922 74 R CB 0.033 30.331 30.300 -0.004 0.000 1.023 74 R HN 0.262 nan 8.270 nan 0.000 0.458 78 P HA -0.011 nan 4.420 nan 0.000 0.261 78 P C 0.549 177.852 177.300 0.005 0.000 1.183 78 P CA 1.734 64.817 63.100 -0.029 0.000 0.761 78 P CB 0.349 32.048 31.700 -0.001 0.000 0.785 79 G N 2.350 111.171 108.800 0.036 0.000 2.258 79 G HA2 -0.188 3.773 3.960 0.001 0.000 0.233 79 G HA3 -0.188 3.773 3.960 0.001 0.000 0.233 79 G C -0.076 174.888 174.900 0.107 0.000 1.006 79 G CA -0.365 44.793 45.100 0.097 0.000 0.620 79 G HN 0.505 nan 8.290 nan 0.000 0.511 80 D N 1.525 121.923 120.400 -0.003 0.000 2.390 80 D HA 0.457 5.097 4.640 0.001 0.000 0.249 80 D C 0.870 177.135 176.300 -0.058 0.000 1.144 80 D CA 0.460 54.406 54.000 -0.091 0.000 0.880 80 D CB 0.294 41.012 40.800 -0.137 0.000 1.182 80 D HN 0.599 nan 8.370 nan 0.000 0.451 81 W N 2.054 123.236 121.300 -0.197 0.000 2.902 81 W HA 0.678 5.339 4.660 0.001 0.000 0.346 81 W C -1.792 174.515 176.519 -0.354 0.000 1.139 81 W CA -1.215 55.864 57.345 -0.444 0.000 1.139 81 W CB 0.945 29.989 29.460 -0.693 0.000 1.439 81 W HN 0.144 nan 8.180 nan 0.000 0.558 82 L N 2.070 123.236 121.223 -0.094 0.000 2.526 82 L HA 0.375 4.715 4.340 0.001 0.000 0.263 82 L C -1.196 175.690 176.870 0.025 0.000 0.943 82 L CA -0.641 54.177 54.840 -0.036 0.000 0.859 82 L CB 2.039 44.035 42.059 -0.104 0.000 1.313 82 L HN 0.663 nan 8.230 nan 0.000 0.406 83 H N 4.943 124.092 119.070 0.131 0.000 2.519 83 H HA 0.608 5.165 4.556 0.001 0.000 0.316 83 H C -1.554 173.795 175.328 0.035 0.000 1.065 83 H CA -0.735 55.404 56.048 0.151 0.000 1.264 83 H CB 1.542 31.506 29.762 0.337 0.000 1.413 83 H HN 0.495 nan 8.280 nan 0.000 0.465 84 V N 8.527 128.247 119.914 -0.324 0.000 2.294 84 V HA 0.202 4.323 4.120 0.001 0.000 0.272 84 V C -2.159 173.672 176.094 -0.439 0.000 1.027 84 V CA -1.703 60.359 62.300 -0.397 0.000 0.823 84 V CB 0.753 32.289 31.823 -0.478 0.000 1.030 84 V HN 0.781 nan 8.190 nan 0.000 0.457 85 P HA 0.168 nan 4.420 nan 0.000 0.269 85 P C 0.038 177.277 177.300 -0.101 0.000 1.215 85 P CA -0.030 62.904 63.100 -0.276 0.000 0.780 85 P CB 0.549 32.151 31.700 -0.164 0.000 0.898 86 A N 3.043 125.836 122.820 -0.046 0.000 2.598 86 A HA -0.075 4.245 4.320 0.001 0.000 0.239 86 A C 0.651 178.203 177.584 -0.054 0.000 1.032 86 A CA 0.709 52.682 52.037 -0.107 0.000 0.760 86 A CB -1.039 17.907 19.000 -0.090 0.000 0.946 86 A HN 0.839 nan 8.150 nan 0.000 0.512 87 H N -1.385 117.717 119.070 0.053 0.000 3.641 87 H HA -0.192 4.364 4.556 0.001 0.000 0.193 87 H C 0.562 175.913 175.328 0.039 0.000 1.013 87 H CA 0.936 57.010 56.048 0.043 0.000 1.212 87 H CB -1.963 27.812 29.762 0.021 0.000 1.089 87 H HN 0.981 nan 8.280 nan 0.000 0.339 88 C N 3.508 122.873 119.300 0.110 0.000 2.555 88 C HA 0.361 4.822 4.460 0.001 0.000 0.385 88 C C 1.215 176.330 174.990 0.209 0.000 1.296 88 C CA -0.422 58.654 59.018 0.095 0.000 1.757 88 C CB -0.762 26.989 27.740 0.019 0.000 2.445 88 C HN 0.248 nan 8.230 nan 0.000 0.571 89 R N 5.698 126.304 120.500 0.176 0.000 2.438 89 R HA 0.447 4.788 4.340 0.001 0.000 0.287 89 R C 0.178 176.794 176.300 0.527 0.000 1.077 89 R CA 0.229 56.488 56.100 0.265 0.000 1.034 89 R CB 0.554 30.855 30.300 0.001 0.000 0.993 89 R HN 0.939 nan 8.270 nan 0.000 0.459 90 H N 0.751 120.126 119.070 0.509 0.000 2.990 90 H HA 0.559 5.116 4.556 0.001 0.000 0.336 90 H C -1.128 174.359 175.328 0.266 0.000 1.306 90 H CA -1.357 54.972 56.048 0.467 0.000 1.118 90 H CB 1.616 31.528 29.762 0.250 0.000 1.856 90 H HN 0.772 nan 8.280 nan 0.000 0.538 91 R N 0.065 120.577 120.500 0.021 0.000 2.734 91 R HA 0.618 4.959 4.340 0.001 0.000 0.271 91 R C -1.796 174.500 176.300 -0.007 0.000 1.021 91 R CA -1.121 54.865 56.100 -0.189 0.000 0.893 91 R CB 1.623 31.494 30.300 -0.716 0.000 1.244 91 R HN 0.227 nan 8.270 nan 0.000 0.464 92 V N 2.049 121.971 119.914 0.013 0.000 2.348 92 V HA 0.317 4.438 4.120 0.001 0.000 0.270 92 V C 1.081 177.163 176.094 -0.019 0.000 1.037 92 V CA 0.144 62.456 62.300 0.021 0.000 0.872 92 V CB 0.691 32.550 31.823 0.059 0.000 1.002 92 V HN 1.023 nan 8.190 nan 0.000 0.464 93 A N 6.133 128.936 122.820 -0.028 0.000 1.968 93 A HA 0.129 4.450 4.320 0.001 0.000 0.217 93 A C 0.694 178.426 177.584 0.247 0.000 1.169 93 A CA 0.885 52.971 52.037 0.083 0.000 0.638 93 A CB 0.203 19.303 19.000 0.167 0.000 0.812 93 A HN 0.935 nan 8.150 nan 0.000 0.446 94 W N -2.307 119.034 121.300 0.067 0.000 3.161 94 W HA 0.513 5.173 4.660 0.001 0.000 0.314 94 W C -1.225 175.360 176.519 0.110 0.000 1.245 94 W CA -0.146 57.239 57.345 0.067 0.000 1.191 94 W CB -0.017 29.468 29.460 0.040 0.000 1.392 94 W HN 0.239 nan 8.180 nan 0.000 0.568 95 T N -1.268 113.502 114.554 0.360 0.000 2.907 95 T HA 0.210 4.560 4.350 0.001 0.000 0.292 95 T C -0.481 174.459 174.700 0.398 0.000 1.043 95 T CA -0.645 61.606 62.100 0.252 0.000 1.003 95 T CB 2.440 71.434 68.868 0.209 0.000 1.084 95 T HN 0.454 nan 8.240 nan 0.000 0.483 96 D N 0.484 121.067 120.400 0.306 0.000 2.658 96 D HA 0.027 4.668 4.640 0.001 0.000 0.230 96 D C 1.327 177.718 176.300 0.153 0.000 1.118 96 D CA 0.804 54.951 54.000 0.244 0.000 0.848 96 D CB 0.698 41.575 40.800 0.129 0.000 1.160 96 D HN 0.864 nan 8.370 nan 0.000 0.497 97 G N 2.552 111.420 108.800 0.113 0.000 2.880 97 G HA2 0.056 4.017 3.960 0.001 0.000 0.209 97 G HA3 0.056 4.017 3.960 0.001 0.000 0.209 97 G C 1.135 176.059 174.900 0.040 0.000 1.157 97 G CA 0.430 45.569 45.100 0.066 0.000 0.779 97 G HN 0.544 nan 8.290 nan 0.000 0.539 98 G N -0.124 108.699 108.800 0.037 0.000 2.850 98 G HA2 0.427 4.387 3.960 0.001 0.000 0.211 98 G HA3 0.427 4.387 3.960 0.001 0.000 0.211 98 G C 0.354 175.266 174.900 0.021 0.000 1.124 98 G CA 0.376 45.489 45.100 0.021 0.000 0.769 98 G HN 0.593 nan 8.290 nan 0.000 0.535 99 E N -0.431 119.786 120.200 0.029 0.000 2.437 99 E HA 0.433 4.784 4.350 0.001 0.000 0.280 99 E C -3.295 173.322 176.600 0.029 0.000 1.044 99 E CA -2.086 54.328 56.400 0.022 0.000 0.826 99 E CB 1.221 30.927 29.700 0.010 0.000 1.358 99 E HN -0.144 nan 8.360 nan 0.000 0.459 100 P HA 0.144 nan 4.420 nan 0.000 0.271 100 P C -0.850 176.456 177.300 0.009 0.000 1.218 100 P CA -0.171 62.950 63.100 0.035 0.000 0.780 100 P CB 0.651 32.380 31.700 0.049 0.000 0.901 101 T N 1.977 116.527 114.554 -0.008 0.000 2.756 101 T HA 0.342 4.692 4.350 0.001 0.000 0.290 101 T C -0.179 174.442 174.700 -0.132 0.000 0.985 101 T CA -0.379 61.631 62.100 -0.151 0.000 0.955 101 T CB 0.371 69.094 68.868 -0.242 0.000 0.930 101 T HN 0.011 nan 8.240 nan 0.000 0.451 102 V N 4.567 124.386 119.914 -0.159 0.000 2.370 102 V HA 0.493 4.614 4.120 0.001 0.000 0.279 102 V C -0.830 175.192 176.094 -0.120 0.000 1.029 102 V CA -0.911 61.361 62.300 -0.046 0.000 0.870 102 V CB 0.600 32.428 31.823 0.009 0.000 0.984 102 V HN 0.816 nan 8.190 nan 0.000 0.451 103 W N 4.560 125.813 121.300 -0.078 0.000 2.706 103 W HA 0.767 5.428 4.660 0.001 0.000 0.346 103 W C -0.641 175.843 176.519 -0.058 0.000 1.071 103 W CA -0.900 56.403 57.345 -0.072 0.000 1.206 103 W CB 1.543 30.948 29.460 -0.091 0.000 1.413 103 W HN 0.375 nan 8.180 nan 0.000 0.542 104 L N 2.728 124.095 121.223 0.240 0.000 2.349 104 L HA 0.873 5.213 4.340 0.001 0.000 0.278 104 L C -0.588 176.405 176.870 0.205 0.000 0.996 104 L CA -0.599 54.350 54.840 0.182 0.000 0.825 104 L CB 0.945 43.108 42.059 0.175 0.000 1.243 104 L HN 0.522 nan 8.230 nan 0.000 0.412 105 A N 4.688 127.600 122.820 0.153 0.000 2.365 105 A HA 0.871 5.191 4.320 0.001 0.000 0.318 105 A C -1.453 176.171 177.584 0.067 0.000 1.091 105 A CA -0.574 51.510 52.037 0.078 0.000 0.763 105 A CB 1.789 20.782 19.000 -0.011 0.000 1.248 105 A HN 0.487 nan 8.150 nan 0.000 0.442 106 V N 3.612 123.539 119.914 0.022 0.000 2.531 106 V HA 0.421 4.541 4.120 0.001 0.000 0.301 106 V C -0.770 175.228 176.094 -0.159 0.000 1.034 106 V CA -0.603 61.703 62.300 0.011 0.000 0.865 106 V CB 1.503 33.364 31.823 0.064 0.000 0.995 106 V HN 0.917 nan 8.190 nan 0.000 0.424 107 H N 3.312 122.425 119.070 0.072 0.000 2.481 107 H HA 0.695 5.252 4.556 0.001 0.000 0.333 107 H C -0.335 175.013 175.328 0.032 0.000 1.066 107 H CA -0.307 55.771 56.048 0.050 0.000 1.209 107 H CB 2.066 31.841 29.762 0.022 0.000 1.445 107 H HN 0.961 nan 8.280 nan 0.000 0.488 108 C N 1.034 120.411 119.300 0.129 0.000 3.332 108 C HA 0.366 4.826 4.460 0.001 0.000 0.329 108 C C -0.449 174.581 174.990 0.066 0.000 1.434 108 C CA -1.115 57.947 59.018 0.074 0.000 1.314 108 C CB 1.413 29.172 27.740 0.032 0.000 1.664 108 C HN 0.595 nan 8.230 nan 0.000 0.457 109 D N 1.191 121.617 120.400 0.043 0.000 2.423 109 D HA 0.483 5.124 4.640 0.001 0.000 0.238 109 D C 0.658 176.989 176.300 0.051 0.000 1.142 109 D CA 0.731 54.755 54.000 0.039 0.000 0.884 109 D CB 1.105 41.921 40.800 0.027 0.000 1.199 109 D HN 0.993 nan 8.370 nan 0.000 0.438 110 A N 0.000 122.852 122.820 0.053 0.000 2.254 110 A HA 0.000 4.321 4.320 0.001 0.000 0.244 110 A CA 0.000 52.078 52.037 0.068 0.000 0.836 110 A CB 0.000 19.039 19.000 0.065 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486