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 3en2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AINRLQLVAT LVEREVXRYT PAGVPIVNCL LSYSGQAXEX XAARQVEFSI DATA SEQUENCE EALGAGKXAS VLDRIAPGTV LECVGFLARK HXXXXALVFH ISGLEHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 I N 1.976 122.539 120.570 -0.013 0.000 2.692 2 I HA 0.372 4.547 4.170 0.007 0.000 0.284 2 I C 0.094 176.215 176.117 0.006 0.000 1.159 2 I CA 0.332 61.629 61.300 -0.004 0.000 1.423 2 I CB 0.612 38.614 38.000 0.003 0.000 1.380 2 I HN 0.712 nan 8.210 nan 0.000 0.580 3 N N 6.941 125.656 118.700 0.025 0.000 2.732 3 N HA 0.324 5.069 4.740 0.007 0.000 0.247 3 N C -1.445 174.137 175.510 0.118 0.000 1.305 3 N CA -0.652 52.434 53.050 0.061 0.000 0.762 3 N CB 0.618 39.143 38.487 0.064 0.000 1.361 3 N HN 0.676 nan 8.380 nan 0.000 0.545 4 R N 2.505 123.061 120.500 0.093 0.000 2.502 4 R HA 0.597 4.941 4.340 0.007 0.000 0.300 4 R C -1.785 174.560 176.300 0.076 0.000 0.984 4 R CA -0.782 55.391 56.100 0.122 0.000 0.882 4 R CB 0.932 31.287 30.300 0.092 0.000 1.180 4 R HN 0.345 nan 8.270 nan 0.000 0.444 5 L N 3.204 124.486 121.223 0.097 0.000 2.322 5 L HA 0.468 4.812 4.340 0.007 0.000 0.281 5 L C -1.211 175.677 176.870 0.030 0.000 1.014 5 L CA -0.020 54.791 54.840 -0.049 0.000 0.815 5 L CB 1.969 43.834 42.059 -0.323 0.000 1.247 5 L HN 0.680 nan 8.230 nan 0.000 0.421 6 Q N 4.895 124.689 119.800 -0.011 0.000 2.333 6 Q HA 0.669 5.013 4.340 0.007 0.000 0.268 6 Q C -1.657 174.347 176.000 0.006 0.000 1.007 6 Q CA -0.602 55.236 55.803 0.058 0.000 0.810 6 Q CB 2.534 31.303 28.738 0.051 0.000 1.264 6 Q HN 0.588 nan 8.270 nan 0.000 0.452 7 L N 2.617 123.889 121.223 0.082 0.000 2.505 7 L HA 0.435 4.779 4.340 0.007 0.000 0.266 7 L C -1.623 175.343 176.870 0.159 0.000 0.954 7 L CA -0.604 54.274 54.840 0.063 0.000 0.852 7 L CB 2.291 44.330 42.059 -0.034 0.000 1.282 7 L HN 0.397 nan 8.230 nan 0.000 0.403 8 V N 4.883 124.903 119.914 0.177 0.000 2.348 8 V HA 0.902 5.026 4.120 0.007 0.000 0.270 8 V C 0.234 176.429 176.094 0.167 0.000 1.037 8 V CA 0.227 62.621 62.300 0.158 0.000 0.872 8 V CB 0.667 32.571 31.823 0.135 0.000 1.002 8 V HN 0.926 nan 8.190 nan 0.000 0.464 9 A N 3.807 126.691 122.820 0.106 0.000 2.566 9 A HA 0.826 5.151 4.320 0.007 0.000 0.292 9 A C -0.248 177.333 177.584 -0.004 0.000 1.112 9 A CA -0.638 51.428 52.037 0.048 0.000 0.707 9 A CB 1.744 20.789 19.000 0.075 0.000 1.302 9 A HN 0.537 nan 8.150 nan 0.000 0.409 10 T N 1.673 116.198 114.554 -0.049 0.000 2.780 10 T HA 0.403 4.757 4.350 0.007 0.000 0.294 10 T C 0.030 174.703 174.700 -0.044 0.000 0.949 10 T CA -0.047 62.017 62.100 -0.060 0.000 1.074 10 T CB 0.467 69.286 68.868 -0.081 0.000 0.910 10 T HN 0.645 nan 8.240 nan 0.000 0.501 11 L N 5.816 127.010 121.223 -0.047 0.000 2.418 11 L HA 0.179 4.523 4.340 0.007 0.000 0.274 11 L C 0.897 177.744 176.870 -0.039 0.000 1.135 11 L CA 0.499 55.316 54.840 -0.038 0.000 0.870 11 L CB 0.225 42.255 42.059 -0.049 0.000 1.154 11 L HN 0.545 nan 8.230 nan 0.000 0.462 12 V N 4.124 124.022 119.914 -0.028 0.000 2.426 12 V HA 0.139 4.263 4.120 0.007 0.000 0.242 12 V C 0.574 176.654 176.094 -0.023 0.000 1.036 12 V CA 1.295 63.580 62.300 -0.026 0.000 1.044 12 V CB -0.648 31.164 31.823 -0.019 0.000 0.688 12 V HN 0.958 nan 8.190 nan 0.000 0.462 13 E N 0.522 120.710 120.200 -0.020 0.000 2.416 13 E HA 0.589 4.943 4.350 0.007 0.000 0.280 13 E C -1.217 175.369 176.600 -0.023 0.000 1.055 13 E CA -1.145 55.243 56.400 -0.020 0.000 0.825 13 E CB 1.782 31.474 29.700 -0.014 0.000 1.312 13 E HN 0.375 nan 8.360 nan 0.000 0.452 14 R N 0.727 121.213 120.500 -0.025 0.000 2.698 14 R HA 0.496 4.840 4.340 0.007 0.000 0.275 14 R C -0.756 175.527 176.300 -0.030 0.000 1.001 14 R CA -1.061 55.020 56.100 -0.032 0.000 0.896 14 R CB 1.750 32.026 30.300 -0.039 0.000 1.218 14 R HN 0.414 nan 8.270 nan 0.000 0.462 15 E N 1.264 121.442 120.200 -0.035 0.000 2.342 15 E HA 0.224 4.578 4.350 0.007 0.000 0.257 15 E C 0.437 177.014 176.600 -0.039 0.000 1.150 15 E CA -0.777 55.605 56.400 -0.032 0.000 0.926 15 E CB 1.106 30.787 29.700 -0.032 0.000 1.074 15 E HN 0.344 nan 8.360 nan 0.000 0.449 19 Y N -0.304 119.996 120.300 -0.000 0.000 2.553 19 Y HA 0.499 5.053 4.550 0.007 0.000 0.347 19 Y C 0.322 176.226 175.900 0.007 0.000 1.019 19 Y CA -0.501 57.601 58.100 0.003 0.000 1.032 19 Y CB 2.396 40.858 38.460 0.003 0.000 1.284 19 Y HN 0.844 nan 8.280 nan 0.000 0.466 20 T N -1.380 113.272 114.554 0.162 0.000 2.847 20 T HA 0.232 4.587 4.350 0.007 0.000 0.279 20 T C -1.741 173.019 174.700 0.101 0.000 0.984 20 T CA -1.808 60.354 62.100 0.102 0.000 0.988 20 T CB 1.284 70.200 68.868 0.080 0.000 1.040 20 T HN 0.479 nan 8.240 nan 0.000 0.528 21 P HA -0.077 nan 4.420 nan 0.000 0.219 21 P C 1.334 178.660 177.300 0.042 0.000 1.146 21 P CA 1.193 64.321 63.100 0.047 0.000 0.808 21 P CB -0.330 31.390 31.700 0.033 0.000 0.779 22 A N -0.533 122.318 122.820 0.052 0.000 2.167 22 A HA 0.345 4.670 4.320 0.007 0.000 0.214 22 A C 1.769 179.386 177.584 0.054 0.000 1.151 22 A CA 1.078 53.142 52.037 0.045 0.000 0.735 22 A CB -1.190 17.838 19.000 0.047 0.000 0.802 22 A HN 0.306 nan 8.150 nan 0.000 0.467 23 G N -1.864 106.987 108.800 0.085 0.000 2.144 23 G HA2 -0.170 3.795 3.960 0.007 0.000 0.218 23 G HA3 -0.170 3.795 3.960 0.007 0.000 0.218 23 G C 0.077 175.102 174.900 0.209 0.000 0.988 23 G CA -0.002 45.163 45.100 0.110 0.000 0.659 23 G HN 0.757 nan 8.290 nan 0.000 0.522 24 V N 3.406 123.420 119.914 0.167 0.000 2.427 24 V HA 0.371 4.495 4.120 0.007 0.000 0.268 24 V C -0.957 175.204 176.094 0.111 0.000 1.046 24 V CA -1.083 61.295 62.300 0.130 0.000 0.970 24 V CB 1.112 32.983 31.823 0.080 0.000 1.001 24 V HN 0.295 nan 8.190 nan 0.000 0.476 25 P HA 0.320 nan 4.420 nan 0.000 0.271 25 P C -0.742 176.435 177.300 -0.205 0.000 1.218 25 P CA 0.061 63.012 63.100 -0.248 0.000 0.780 25 P CB 1.263 32.857 31.700 -0.176 0.000 0.901 26 I N 1.849 122.244 120.570 -0.293 0.000 2.607 26 I HA 0.266 4.440 4.170 0.007 0.000 0.290 26 I C -0.649 175.352 176.117 -0.194 0.000 1.129 26 I CA -1.126 60.060 61.300 -0.189 0.000 1.042 26 I CB 2.712 40.632 38.000 -0.133 0.000 1.242 26 I HN -0.007 nan 8.210 nan 0.000 0.421 27 V N 5.838 125.657 119.914 -0.158 0.000 2.407 27 V HA 0.364 4.488 4.120 0.007 0.000 0.291 27 V C -0.111 175.907 176.094 -0.126 0.000 1.018 27 V CA -0.730 61.489 62.300 -0.134 0.000 0.842 27 V CB 1.715 33.469 31.823 -0.115 0.000 0.996 27 V HN 0.643 nan 8.190 nan 0.000 0.426 28 N N 3.407 122.045 118.700 -0.103 0.000 2.518 28 N HA 0.641 5.385 4.740 0.007 0.000 0.283 28 N C -0.421 175.046 175.510 -0.071 0.000 1.119 28 N CA -0.062 52.933 53.050 -0.092 0.000 0.983 28 N CB 2.001 40.450 38.487 -0.063 0.000 1.139 28 N HN 0.904 nan 8.380 nan 0.000 0.465 29 C N 0.263 119.524 119.300 -0.065 0.000 3.332 29 C HA 0.696 5.161 4.460 0.007 0.000 0.329 29 C C -1.074 173.906 174.990 -0.017 0.000 1.434 29 C CA -1.114 57.879 59.018 -0.042 0.000 1.314 29 C CB 0.499 28.208 27.740 -0.052 0.000 1.664 29 C HN 0.601 nan 8.230 nan 0.000 0.457 30 L N 1.295 122.515 121.223 -0.004 0.000 2.356 30 L HA 0.836 5.180 4.340 0.007 0.000 0.277 30 L C -0.921 175.961 176.870 0.020 0.000 0.996 30 L CA -0.615 54.236 54.840 0.018 0.000 0.822 30 L CB 1.243 43.310 42.059 0.014 0.000 1.256 30 L HN 0.827 nan 8.230 nan 0.000 0.413 31 L N 3.319 124.571 121.223 0.048 0.000 2.334 31 L HA 0.670 5.014 4.340 0.007 0.000 0.273 31 L C -0.119 176.753 176.870 0.003 0.000 1.013 31 L CA -0.651 54.213 54.840 0.039 0.000 0.816 31 L CB 1.941 44.060 42.059 0.102 0.000 1.278 31 L HN 0.659 nan 8.230 nan 0.000 0.431 32 S N 1.126 116.799 115.700 -0.045 0.000 2.519 32 S HA 0.492 4.967 4.470 0.007 0.000 0.309 32 S C -1.327 173.168 174.600 -0.175 0.000 1.100 32 S CA -0.417 57.718 58.200 -0.109 0.000 1.059 32 S CB 0.764 63.910 63.200 -0.089 0.000 1.008 32 S HN 0.423 nan 8.310 nan 0.000 0.478 33 Y N 3.472 123.480 120.300 -0.487 0.000 2.409 33 Y HA 0.696 5.250 4.550 0.006 0.000 0.339 33 Y C -0.639 175.041 175.900 -0.367 0.000 1.033 33 Y CA -0.257 57.527 58.100 -0.526 0.000 1.094 33 Y CB 1.687 39.554 38.460 -0.988 0.000 1.210 33 Y HN 0.622 nan 8.280 nan 0.000 0.456 34 S N 3.531 118.461 115.700 -1.283 0.000 2.668 34 S HA 0.821 5.295 4.470 0.007 0.000 0.277 34 S C -0.500 173.517 174.600 -0.971 0.000 1.170 34 S CA -0.221 57.475 58.200 -0.840 0.000 0.994 34 S CB 1.374 64.329 63.200 -0.409 0.000 1.051 34 S HN 1.245 nan 8.310 nan 0.000 0.484 35 G N 1.958 110.410 108.800 -0.579 0.000 2.356 35 G HA2 0.484 4.448 3.960 0.007 0.000 0.281 35 G HA3 0.484 4.448 3.960 0.007 0.000 0.281 35 G C -2.382 172.549 174.900 0.052 0.000 1.246 35 G CA -0.654 44.316 45.100 -0.218 0.000 0.889 35 G HN 0.533 nan 8.290 nan 0.000 0.486 36 Q N -0.887 118.987 119.800 0.124 0.000 2.433 36 Q HA 0.732 5.077 4.340 0.007 0.000 0.279 36 Q C -0.371 175.712 176.000 0.137 0.000 1.105 36 Q CA -0.740 55.134 55.803 0.118 0.000 0.815 36 Q CB 2.553 31.327 28.738 0.061 0.000 1.403 36 Q HN 0.999 nan 8.270 nan 0.000 0.435 43 A N 2.036 124.866 122.820 0.016 0.000 2.555 43 A HA 0.551 4.875 4.320 0.007 0.000 0.233 43 A C 0.630 178.229 177.584 0.025 0.000 1.060 43 A CA 0.908 52.959 52.037 0.022 0.000 0.759 43 A CB 0.110 19.123 19.000 0.021 0.000 0.995 43 A HN 1.193 nan 8.150 nan 0.000 0.506 44 R N 1.601 122.122 120.500 0.035 0.000 2.515 44 R HA 0.339 4.683 4.340 0.007 0.000 0.291 44 R C -0.948 175.387 176.300 0.059 0.000 1.046 44 R CA -0.624 55.501 56.100 0.041 0.000 0.914 44 R CB 1.167 31.490 30.300 0.039 0.000 1.191 44 R HN 0.836 nan 8.270 nan 0.000 0.435 45 Q N 2.481 122.312 119.800 0.051 0.000 2.332 45 Q HA 0.286 4.630 4.340 0.007 0.000 0.263 45 Q C -1.357 174.700 176.000 0.096 0.000 0.979 45 Q CA 0.132 55.969 55.803 0.058 0.000 0.885 45 Q CB 1.420 30.177 28.738 0.031 0.000 1.218 45 Q HN 0.401 nan 8.270 nan 0.000 0.405 46 V N 4.483 124.488 119.914 0.151 0.000 2.588 46 V HA 0.505 4.630 4.120 0.007 0.000 0.304 46 V C -0.777 175.481 176.094 0.273 0.000 1.042 46 V CA -0.743 61.709 62.300 0.255 0.000 0.877 46 V CB 1.846 33.893 31.823 0.373 0.000 0.996 46 V HN 0.865 nan 8.190 nan 0.000 0.425 47 E N 4.616 124.972 120.200 0.262 0.000 2.290 47 E HA 0.739 5.094 4.350 0.007 0.000 0.274 47 E C -1.867 174.912 176.600 0.298 0.000 0.889 47 E CA -0.495 56.003 56.400 0.164 0.000 0.760 47 E CB 2.428 32.154 29.700 0.044 0.000 1.206 47 E HN 0.599 nan 8.360 nan 0.000 0.419 48 F N -0.155 119.876 119.950 0.134 0.000 2.799 48 F HA 0.596 5.126 4.527 0.005 0.000 0.316 48 F C -1.661 174.192 175.800 0.088 0.000 1.155 48 F CA -0.850 57.202 58.000 0.086 0.000 0.916 48 F CB 1.025 40.063 39.000 0.063 0.000 1.294 48 F HN 0.152 nan 8.300 nan 0.000 0.447 49 S N 1.866 117.732 115.700 0.277 0.000 2.568 49 S HA 0.847 5.322 4.470 0.007 0.000 0.302 49 S C -1.338 173.453 174.600 0.318 0.000 1.082 49 S CA -0.750 57.544 58.200 0.157 0.000 1.009 49 S CB 1.793 65.047 63.200 0.089 0.000 1.069 49 S HN 0.869 nan 8.310 nan 0.000 0.500 50 I N 1.140 121.850 120.570 0.234 0.000 2.692 50 I HA 0.354 4.529 4.170 0.007 0.000 0.293 50 I C -1.087 175.123 176.117 0.156 0.000 1.200 50 I CA -0.575 60.863 61.300 0.229 0.000 1.036 50 I CB 1.565 39.760 38.000 0.325 0.000 1.258 50 I HN 0.456 nan 8.210 nan 0.000 0.421 51 E N 5.200 125.466 120.200 0.111 0.000 2.383 51 E HA 0.546 4.901 4.350 0.007 0.000 0.264 51 E C -0.496 176.159 176.600 0.091 0.000 1.050 51 E CA 0.009 56.452 56.400 0.071 0.000 0.896 51 E CB 1.689 31.411 29.700 0.037 0.000 0.982 51 E HN 0.671 nan 8.360 nan 0.000 0.424 52 A N 1.786 124.621 122.820 0.026 0.000 2.567 52 A HA 0.758 5.082 4.320 0.007 0.000 0.289 52 A C -1.545 175.938 177.584 -0.168 0.000 1.177 52 A CA -0.695 51.313 52.037 -0.048 0.000 0.694 52 A CB 1.177 20.157 19.000 -0.034 0.000 1.292 52 A HN 0.394 nan 8.150 nan 0.000 0.425 53 L N -3.091 117.951 121.223 -0.302 0.000 2.653 53 L HA 0.900 5.244 4.340 0.007 0.000 0.257 53 L C -0.364 176.303 176.870 -0.337 0.000 0.969 53 L CA -0.020 54.639 54.840 -0.302 0.000 0.869 53 L CB 1.298 43.157 42.059 -0.333 0.000 1.439 53 L HN 1.360 nan 8.230 nan 0.000 0.414 54 G N 0.247 108.905 108.800 -0.236 0.000 2.513 54 G HA2 0.894 4.858 3.960 0.007 0.000 0.317 54 G HA3 0.894 4.858 3.960 0.007 0.000 0.317 54 G C -1.345 173.472 174.900 -0.139 0.000 1.277 54 G CA -0.292 44.697 45.100 -0.186 0.000 0.955 54 G HN 1.099 nan 8.290 nan 0.000 0.484 55 A N 1.088 123.855 122.820 -0.087 0.000 2.355 55 A HA 0.975 5.299 4.320 0.007 0.000 0.324 55 A C 0.914 178.491 177.584 -0.012 0.000 1.117 55 A CA 0.532 52.544 52.037 -0.042 0.000 0.785 55 A CB 1.081 20.087 19.000 0.011 0.000 1.254 55 A HN 2.593 nan 8.150 nan 0.000 0.453 56 G N 1.368 110.163 108.800 -0.007 0.000 2.556 56 G HA2 -0.187 3.777 3.960 0.007 0.000 0.283 56 G HA3 -0.187 3.777 3.960 0.007 0.000 0.283 56 G C 0.540 175.440 174.900 0.001 0.000 1.177 56 G CA 0.821 45.928 45.100 0.012 0.000 0.978 56 G HN 1.433 nan 8.290 nan 0.000 0.554 60 S N 0.465 116.142 115.700 -0.038 0.000 2.368 60 S HA -0.109 4.365 4.470 0.007 0.000 0.225 60 S C 1.850 176.443 174.600 -0.013 0.000 1.030 60 S CA 1.737 59.926 58.200 -0.019 0.000 0.999 60 S CB -0.305 62.893 63.200 -0.002 0.000 0.844 60 S HN 0.446 nan 8.310 nan 0.000 0.459 61 V N 2.205 122.112 119.914 -0.012 0.000 2.295 61 V HA -0.159 3.965 4.120 0.007 0.000 0.246 61 V C 2.188 178.284 176.094 0.003 0.000 1.049 61 V CA 1.563 63.864 62.300 0.002 0.000 1.024 61 V CB -0.711 31.114 31.823 0.003 0.000 0.648 61 V HN 0.416 nan 8.190 nan 0.000 0.447 62 L N -0.107 121.103 121.223 -0.021 0.000 2.131 62 L HA -0.194 4.150 4.340 0.007 0.000 0.210 62 L C 2.270 179.124 176.870 -0.026 0.000 1.092 62 L CA 1.814 56.636 54.840 -0.029 0.000 0.759 62 L CB -0.618 41.405 42.059 -0.061 0.000 0.903 62 L HN 0.388 nan 8.230 nan 0.000 0.435 63 D N 0.375 120.758 120.400 -0.030 0.000 2.309 63 D HA -0.186 4.459 4.640 0.007 0.000 0.212 63 D C 1.962 178.256 176.300 -0.009 0.000 0.968 63 D CA 0.794 54.779 54.000 -0.026 0.000 0.882 63 D CB 0.232 41.014 40.800 -0.031 0.000 0.918 63 D HN 0.348 nan 8.370 nan 0.000 0.503 64 R N -0.609 119.893 120.500 0.003 0.000 2.437 64 R HA 0.260 4.604 4.340 0.007 0.000 0.257 64 R C 0.110 176.426 176.300 0.026 0.000 0.927 64 R CA -0.253 55.856 56.100 0.015 0.000 1.078 64 R CB 0.108 30.421 30.300 0.022 0.000 1.161 64 R HN 0.093 nan 8.270 nan 0.000 0.529 65 I N 2.290 122.872 120.570 0.019 0.000 2.342 65 I HA 0.292 4.466 4.170 0.007 0.000 0.291 65 I C 0.292 176.400 176.117 -0.014 0.000 1.010 65 I CA -0.950 60.358 61.300 0.014 0.000 1.308 65 I CB 1.593 39.596 38.000 0.004 0.000 1.400 65 I HN 0.148 nan 8.210 nan 0.000 0.488 66 A N 8.655 131.463 122.820 -0.020 0.000 2.450 66 A HA 0.424 4.748 4.320 0.007 0.000 0.255 66 A C -2.360 175.198 177.584 -0.044 0.000 1.096 66 A CA -1.180 50.841 52.037 -0.027 0.000 0.778 66 A CB -0.387 18.600 19.000 -0.022 0.000 1.031 66 A HN 0.413 nan 8.150 nan 0.000 0.494 67 P HA 0.268 nan 4.420 nan 0.000 0.265 67 P C 1.063 178.334 177.300 -0.048 0.000 1.193 67 P CA 1.885 64.961 63.100 -0.041 0.000 0.765 67 P CB 0.758 32.440 31.700 -0.031 0.000 0.823 68 G N 1.251 110.017 108.800 -0.057 0.000 2.218 68 G HA2 -0.181 3.784 3.960 0.007 0.000 0.216 68 G HA3 -0.181 3.784 3.960 0.007 0.000 0.216 68 G C 0.266 175.114 174.900 -0.087 0.000 0.994 68 G CA -0.196 44.865 45.100 -0.065 0.000 0.637 68 G HN 0.576 nan 8.290 nan 0.000 0.505 69 T N 1.556 116.047 114.554 -0.104 0.000 2.884 69 T HA 0.485 4.839 4.350 0.007 0.000 0.298 69 T C 0.573 175.187 174.700 -0.144 0.000 0.998 69 T CA -0.048 61.958 62.100 -0.157 0.000 1.124 69 T CB 2.295 71.024 68.868 -0.232 0.000 0.931 69 T HN 0.424 nan 8.240 nan 0.000 0.531 70 V N 5.201 125.026 119.914 -0.148 0.000 2.461 70 V HA 0.355 4.480 4.120 0.007 0.000 0.275 70 V C 0.106 176.160 176.094 -0.067 0.000 1.047 70 V CA -0.435 61.807 62.300 -0.095 0.000 0.955 70 V CB 0.538 32.308 31.823 -0.090 0.000 0.988 70 V HN 0.642 nan 8.190 nan 0.000 0.471 71 L N 4.174 125.387 121.223 -0.016 0.000 2.346 71 L HA 0.586 4.930 4.340 0.007 0.000 0.274 71 L C -0.047 176.875 176.870 0.086 0.000 1.007 71 L CA -0.517 54.343 54.840 0.034 0.000 0.818 71 L CB 2.180 44.253 42.059 0.022 0.000 1.284 71 L HN 0.588 nan 8.230 nan 0.000 0.424 72 E N 1.835 122.102 120.200 0.112 0.000 2.046 72 E HA 0.358 4.713 4.350 0.007 0.000 0.279 72 E C -1.353 175.322 176.600 0.126 0.000 0.989 72 E CA -0.543 55.929 56.400 0.120 0.000 0.798 72 E CB 0.770 30.539 29.700 0.114 0.000 1.086 72 E HN 0.576 nan 8.360 nan 0.000 0.399 73 C N 3.217 122.617 119.300 0.167 0.000 2.397 73 C HA 0.743 5.207 4.460 0.007 0.000 0.343 73 C C -0.265 174.889 174.990 0.274 0.000 1.188 73 C CA -0.891 58.247 59.018 0.200 0.000 1.992 73 C CB 1.072 28.978 27.740 0.277 0.000 2.358 73 C HN 0.568 nan 8.230 nan 0.000 0.518 74 V N 1.641 121.696 119.914 0.236 0.000 2.888 74 V HA 0.974 5.098 4.120 0.007 0.000 0.309 74 V C 0.018 176.270 176.094 0.262 0.000 1.114 74 V CA 1.028 63.486 62.300 0.262 0.000 0.940 74 V CB 1.770 33.687 31.823 0.157 0.000 1.021 74 V HN 1.335 nan 8.190 nan 0.000 0.426 75 G N 4.403 113.445 108.800 0.402 0.000 2.393 75 G HA2 0.523 4.487 3.960 0.007 0.000 0.264 75 G HA3 0.523 4.487 3.960 0.007 0.000 0.264 75 G C -1.491 173.713 174.900 0.505 0.000 1.221 75 G CA 0.041 45.363 45.100 0.369 0.000 0.912 75 G HN 1.552 nan 8.290 nan 0.000 0.483 76 F N -1.052 119.093 119.950 0.326 0.000 2.613 76 F HA 0.872 5.402 4.527 0.005 0.000 0.314 76 F C -0.829 175.126 175.800 0.259 0.000 1.075 76 F CA -1.514 56.613 58.000 0.211 0.000 0.945 76 F CB 1.365 40.410 39.000 0.074 0.000 1.310 76 F HN 0.449 nan 8.300 nan 0.000 0.467 77 L N 2.240 123.632 121.223 0.282 0.000 2.379 77 L HA 0.891 5.235 4.340 0.007 0.000 0.269 77 L C 0.018 176.992 176.870 0.173 0.000 1.084 77 L CA -0.804 54.138 54.840 0.171 0.000 0.802 77 L CB 1.529 43.643 42.059 0.091 0.000 1.175 77 L HN 1.040 nan 8.230 nan 0.000 0.448 78 A N 2.418 125.308 122.820 0.117 0.000 2.599 78 A HA 0.572 4.896 4.320 0.007 0.000 0.290 78 A C -1.177 176.460 177.584 0.087 0.000 1.101 78 A CA -0.756 51.329 52.037 0.079 0.000 0.674 78 A CB 1.561 20.518 19.000 -0.072 0.000 1.277 78 A HN 0.699 nan 8.150 nan 0.000 0.419 79 R N 0.566 121.106 120.500 0.067 0.000 2.390 79 R HA 0.268 4.612 4.340 0.007 0.000 0.291 79 R C 0.966 177.296 176.300 0.050 0.000 1.070 79 R CA -0.088 56.035 56.100 0.038 0.000 1.014 79 R CB 0.739 31.055 30.300 0.028 0.000 1.007 79 R HN 0.818 nan 8.270 nan 0.000 0.466 80 K N 1.935 122.313 120.400 -0.036 0.000 2.032 80 K HA -0.196 4.129 4.320 0.007 0.000 0.209 80 K C -0.318 176.258 176.600 -0.041 0.000 1.048 80 K CA 2.273 58.504 56.287 -0.092 0.000 0.927 80 K CB -0.036 32.293 32.500 -0.284 0.000 0.712 80 K HN 0.857 nan 8.250 nan 0.000 0.441 87 L N 1.019 122.227 121.223 -0.025 0.000 2.333 87 L HA 0.897 5.241 4.340 0.007 0.000 0.269 87 L C -0.456 176.435 176.870 0.034 0.000 1.010 87 L CA -1.224 53.620 54.840 0.007 0.000 0.818 87 L CB 1.901 43.964 42.059 0.006 0.000 1.306 87 L HN 0.687 nan 8.230 nan 0.000 0.430 88 V N 1.756 121.721 119.914 0.085 0.000 2.789 88 V HA 0.476 4.600 4.120 0.007 0.000 0.311 88 V C -1.354 174.864 176.094 0.208 0.000 1.073 88 V CA -0.562 61.802 62.300 0.105 0.000 0.921 88 V CB 2.199 34.048 31.823 0.043 0.000 1.009 88 V HN 0.505 nan 8.190 nan 0.000 0.426 89 F N 6.458 126.395 119.950 -0.022 0.000 2.404 89 F HA 0.497 5.027 4.527 0.005 0.000 0.359 89 F C 0.281 175.994 175.800 -0.145 0.000 1.134 89 F CA -0.587 57.384 58.000 -0.049 0.000 1.160 89 F CB -0.181 38.805 39.000 -0.022 0.000 1.186 89 F HN 0.595 nan 8.300 nan 0.000 0.526 90 H N 7.751 126.575 119.070 -0.410 0.000 2.782 90 H HA 0.281 4.841 4.556 0.007 0.000 0.285 90 H C 0.022 174.843 175.328 -0.845 0.000 1.093 90 H CA -0.313 55.276 56.048 -0.766 0.000 1.410 90 H CB 1.018 29.925 29.762 -1.425 0.000 1.439 90 H HN 0.472 nan 8.280 nan 0.000 0.469 91 I N 2.967 123.120 120.570 -0.695 0.000 2.352 91 I HA -0.063 4.111 4.170 0.007 0.000 0.290 91 I C 1.272 177.256 176.117 -0.223 0.000 1.036 91 I CA 0.120 61.067 61.300 -0.589 0.000 1.336 91 I CB 1.222 38.904 38.000 -0.530 0.000 1.407 91 I HN 0.590 nan 8.210 nan 0.000 0.497 92 S N 3.253 118.912 115.700 -0.069 0.000 2.505 92 S HA 0.310 4.785 4.470 0.007 0.000 0.216 92 S C 0.614 175.236 174.600 0.037 0.000 1.018 92 S CA -0.149 58.083 58.200 0.054 0.000 0.911 92 S CB 0.686 63.999 63.200 0.188 0.000 0.818 92 S HN 0.712 nan 8.310 nan 0.000 0.497 93 G N 0.813 109.625 108.800 0.020 0.000 2.682 93 G HA2 0.677 4.641 3.960 0.007 0.000 0.300 93 G HA3 0.677 4.641 3.960 0.007 0.000 0.300 93 G C -1.898 173.016 174.900 0.023 0.000 1.391 93 G CA -0.711 44.408 45.100 0.031 0.000 0.990 93 G HN 0.386 nan 8.290 nan 0.000 0.501 94 L N 0.628 121.869 121.223 0.029 0.000 2.472 94 L HA 0.799 5.144 4.340 0.007 0.000 0.260 94 L C -1.073 175.840 176.870 0.071 0.000 0.963 94 L CA -0.673 54.196 54.840 0.047 0.000 0.829 94 L CB 2.355 44.430 42.059 0.028 0.000 1.348 94 L HN 0.711 nan 8.230 nan 0.000 0.408 95 E N 1.524 121.790 120.200 0.110 0.000 2.433 95 E HA 0.387 4.741 4.350 0.007 0.000 0.278 95 E C -1.530 175.222 176.600 0.253 0.000 0.976 95 E CA -0.955 55.524 56.400 0.131 0.000 0.793 95 E CB 2.016 31.761 29.700 0.075 0.000 1.311 95 E HN 0.607 nan 8.360 nan 0.000 0.460 96 H N 0.323 119.432 119.070 0.066 0.000 2.546 96 H HA 0.273 4.833 4.556 0.006 0.000 0.365 96 H C -0.465 175.039 175.328 0.293 0.000 1.220 96 H CA -0.355 55.798 56.048 0.175 0.000 1.386 96 H CB 0.590 30.492 29.762 0.235 0.000 1.510 96 H HN 0.498 nan 8.280 nan 0.000 0.591 97 H N 0.000 119.128 119.070 0.096 0.000 2.539 97 H HA 0.000 4.561 4.556 0.008 0.000 0.296 97 H CA 0.000 56.078 56.048 0.051 0.000 1.023 97 H CB 0.000 29.799 29.762 0.062 0.000 1.292 97 H HN 0.000 nan 8.280 nan 0.000 0.496