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 2fa8_1_D DATA FIRST_RESID 2 DATA SEQUENCE TETKPRIAIR YCTQCNWLLR AGWXAQEILQ TFASDIGEVS LIPSTGGLFE DATA SEQUENCE ITVDGTIIWE RKRDGGFPGP KELKQRIRDL I 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 3 E N 0.901 121.095 120.200 -0.010 0.000 2.526 3 E HA 0.190 4.540 4.350 -0.000 0.000 0.208 3 E C 0.864 177.459 176.600 -0.009 0.000 0.997 3 E CA 0.286 56.681 56.400 -0.008 0.000 0.961 3 E CB 0.757 30.454 29.700 -0.006 0.000 1.030 3 E HN 0.836 nan 8.360 nan 0.000 0.483 4 T N -0.680 113.867 114.554 -0.011 0.000 2.902 4 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 4 T C 0.285 174.975 174.700 -0.017 0.000 0.992 4 T CA -0.989 61.104 62.100 -0.012 0.000 1.015 4 T CB 1.400 70.260 68.868 -0.012 0.000 1.044 4 T HN -0.235 nan 8.240 nan 0.000 0.520 5 K N 2.262 122.652 120.400 -0.016 0.000 2.401 5 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 5 K C -2.269 174.309 176.600 -0.036 0.000 1.018 5 K CA -1.487 54.787 56.287 -0.023 0.000 0.981 5 K CB -0.002 32.489 32.500 -0.015 0.000 0.933 5 K HN 0.529 nan 8.250 nan 0.000 0.477 6 P HA 0.028 nan 4.420 nan 0.000 0.265 6 P C -0.694 176.568 177.300 -0.063 0.000 1.193 6 P CA 0.269 63.327 63.100 -0.071 0.000 0.765 6 P CB 0.457 32.088 31.700 -0.116 0.000 0.823 7 R N 3.015 123.484 120.500 -0.052 0.000 2.229 7 R HA 0.532 4.872 4.340 -0.000 0.000 0.332 7 R C 0.034 176.304 176.300 -0.050 0.000 0.989 7 R CA -0.622 55.453 56.100 -0.042 0.000 0.842 7 R CB 0.711 30.994 30.300 -0.028 0.000 1.119 7 R HN 0.488 nan 8.270 nan 0.000 0.456 8 I N 1.984 122.522 120.570 -0.053 0.000 2.412 8 I HA 0.526 4.695 4.170 -0.000 0.000 0.296 8 I C -0.121 175.973 176.117 -0.039 0.000 0.987 8 I CA -0.647 60.619 61.300 -0.057 0.000 1.180 8 I CB 1.994 39.945 38.000 -0.082 0.000 1.340 8 I HN 0.597 nan 8.210 nan 0.000 0.455 9 A N 7.402 130.200 122.820 -0.036 0.000 2.374 9 A HA 0.805 5.125 4.320 -0.000 0.000 0.305 9 A C -0.858 176.700 177.584 -0.044 0.000 1.053 9 A CA -0.431 51.589 52.037 -0.027 0.000 0.726 9 A CB 1.055 20.044 19.000 -0.019 0.000 1.229 9 A HN 0.654 nan 8.150 nan 0.000 0.431 10 I N 2.635 123.180 120.570 -0.042 0.000 2.390 10 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 10 I C 0.026 176.118 176.117 -0.041 0.000 1.016 10 I CA -0.325 60.909 61.300 -0.110 0.000 1.151 10 I CB 1.396 39.326 38.000 -0.116 0.000 1.293 10 I HN 0.633 nan 8.210 nan 0.000 0.458 11 R N 6.100 126.534 120.500 -0.110 0.000 2.221 11 R HA 0.466 4.806 4.340 -0.000 0.000 0.327 11 R C -1.256 175.019 176.300 -0.041 0.000 1.033 11 R CA -0.496 55.575 56.100 -0.047 0.000 0.887 11 R CB 1.111 31.384 30.300 -0.046 0.000 1.057 11 R HN 0.530 nan 8.270 nan 0.000 0.455 12 Y N -0.884 119.426 120.300 0.017 0.000 2.477 12 Y HA 0.373 4.923 4.550 -0.000 0.000 0.347 12 Y C -0.426 175.678 175.900 0.340 0.000 0.981 12 Y CA -1.700 56.571 58.100 0.285 0.000 1.033 12 Y CB 0.701 39.389 38.460 0.380 0.000 1.245 12 Y HN 0.543 nan 8.280 nan 0.000 0.455 13 C N 4.923 124.525 119.300 0.504 0.000 2.657 13 C HA 0.172 4.632 4.460 -0.000 0.000 0.404 13 C C 1.878 176.875 174.990 0.011 0.000 1.369 13 C CA 0.896 59.956 59.018 0.070 0.000 1.665 13 C CB -1.159 26.482 27.740 -0.165 0.000 2.453 13 C HN 1.123 nan 8.230 nan 0.000 0.599 14 T N 2.443 116.929 114.554 -0.114 0.000 2.812 14 T HA -0.146 4.204 4.350 -0.000 0.000 0.264 14 T C 1.523 176.216 174.700 -0.011 0.000 1.042 14 T CA 1.334 63.440 62.100 0.009 0.000 1.140 14 T CB -0.220 68.618 68.868 -0.049 0.000 0.870 14 T HN 0.840 nan 8.240 nan 0.000 0.445 15 Q N 0.281 120.026 119.800 -0.093 0.000 2.226 15 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 15 Q C 2.458 178.347 176.000 -0.185 0.000 0.975 15 Q CA 1.239 56.976 55.803 -0.110 0.000 0.866 15 Q CB -0.760 27.914 28.738 -0.107 0.000 0.915 15 Q HN 0.635 nan 8.270 nan 0.000 0.440 16 C N 0.960 120.041 119.300 -0.365 0.000 2.539 16 C HA 0.068 4.528 4.460 -0.000 0.000 0.271 16 C C 0.684 175.393 174.990 -0.468 0.000 1.412 16 C CA -0.343 58.287 59.018 -0.647 0.000 1.729 16 C CB -1.798 24.961 27.740 -1.635 0.000 1.739 16 C HN 0.570 nan 8.230 nan 0.000 0.570 17 N N -0.595 118.011 118.700 -0.157 0.000 2.738 17 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 17 N C -0.258 175.387 175.510 0.225 0.000 1.047 17 N CA 0.300 53.371 53.050 0.035 0.000 0.707 17 N CB -0.590 37.913 38.487 0.026 0.000 0.937 17 N HN 0.683 nan 8.380 nan 0.000 0.545 18 W N -0.056 121.353 121.300 0.182 0.000 3.278 18 W HA 0.220 4.880 4.660 -0.000 0.000 0.308 18 W C 1.713 178.277 176.519 0.075 0.000 1.253 18 W CA -0.352 57.096 57.345 0.172 0.000 1.759 18 W CB -0.601 29.084 29.460 0.375 0.000 1.093 18 W HN 0.293 nan 8.180 nan 0.000 0.648 19 L N 0.818 122.143 121.223 0.170 0.000 2.012 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 19 L C 2.120 178.933 176.870 -0.096 0.000 1.073 19 L CA 1.858 56.561 54.840 -0.228 0.000 0.748 19 L CB -1.110 40.929 42.059 -0.033 0.000 0.891 19 L HN -0.127 nan 8.230 nan 0.000 0.431 20 L N 0.259 121.495 121.223 0.022 0.000 1.997 20 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 20 L C 2.958 179.878 176.870 0.083 0.000 1.074 20 L CA 2.582 57.441 54.840 0.033 0.000 0.763 20 L CB -1.042 41.025 42.059 0.014 0.000 0.890 20 L HN 0.525 nan 8.230 nan 0.000 0.434 21 R N -0.881 119.672 120.500 0.087 0.000 2.148 21 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 21 R C 2.026 178.493 176.300 0.278 0.000 1.103 21 R CA 1.220 57.425 56.100 0.174 0.000 0.983 21 R CB -0.695 29.556 30.300 -0.082 0.000 0.874 21 R HN 0.266 nan 8.270 nan 0.000 0.451 22 A N 1.526 124.472 122.820 0.209 0.000 1.898 22 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 22 A C 2.519 180.119 177.584 0.026 0.000 1.181 22 A CA 1.360 53.486 52.037 0.148 0.000 0.620 22 A CB -1.133 17.807 19.000 -0.100 0.000 0.819 22 A HN 0.537 nan 8.150 nan 0.000 0.442 23 G N -0.956 107.842 108.800 -0.003 0.000 2.418 23 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 23 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 23 G C 0.736 175.688 174.900 0.086 0.000 1.158 23 G CA 0.790 45.901 45.100 0.017 0.000 0.771 23 G HN 0.622 nan 8.290 nan 0.000 0.545 27 Q N 0.457 120.210 119.800 -0.078 0.000 2.084 27 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 27 Q C 1.628 177.577 176.000 -0.086 0.000 0.978 27 Q CA 1.591 57.367 55.803 -0.046 0.000 0.844 27 Q CB -0.085 28.664 28.738 0.019 0.000 0.898 27 Q HN 0.662 nan 8.270 nan 0.000 0.426 28 E N 0.644 120.712 120.200 -0.221 0.000 2.085 28 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 28 E C 2.022 178.560 176.600 -0.103 0.000 0.994 28 E CA 1.020 57.289 56.400 -0.218 0.000 0.801 28 E CB -0.169 29.258 29.700 -0.455 0.000 0.743 28 E HN 0.435 nan 8.360 nan 0.000 0.453 29 I N 0.714 121.239 120.570 -0.075 0.000 2.179 29 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 29 I C 2.481 178.695 176.117 0.162 0.000 1.088 29 I CA 0.926 62.284 61.300 0.096 0.000 1.357 29 I CB -0.204 37.812 38.000 0.027 0.000 1.051 29 I HN 0.036 nan 8.210 nan 0.000 0.409 30 L N 0.003 121.261 121.223 0.058 0.000 2.156 30 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 30 L C 2.635 179.528 176.870 0.039 0.000 1.095 30 L CA 1.068 55.945 54.840 0.061 0.000 0.770 30 L CB -0.479 41.596 42.059 0.026 0.000 0.914 30 L HN 0.334 nan 8.230 nan 0.000 0.439 31 Q N -0.315 119.487 119.800 0.004 0.000 2.050 31 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 31 Q C 1.992 177.957 176.000 -0.058 0.000 0.980 31 Q CA 2.296 58.087 55.803 -0.019 0.000 0.840 31 Q CB 0.005 28.730 28.738 -0.023 0.000 0.898 31 Q HN 0.364 nan 8.270 nan 0.000 0.424 32 T N -0.138 114.351 114.554 -0.108 0.000 2.701 32 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 32 T C 1.161 175.650 174.700 -0.352 0.000 1.040 32 T CA 1.481 63.403 62.100 -0.297 0.000 1.147 32 T CB -0.247 68.328 68.868 -0.489 0.000 0.865 32 T HN 0.272 nan 8.240 nan 0.000 0.426 33 F N 1.127 121.059 119.950 -0.031 0.000 2.530 33 F HA 0.492 5.019 4.527 -0.000 0.000 0.292 33 F C 1.804 177.592 175.800 -0.019 0.000 1.109 33 F CA 0.068 58.053 58.000 -0.024 0.000 1.450 33 F CB -0.658 38.326 39.000 -0.027 0.000 1.114 33 F HN 0.226 nan 8.300 nan 0.000 0.560 34 A N 0.878 123.781 122.820 0.137 0.000 5.481 34 A HA -0.422 3.897 4.320 -0.000 0.000 0.318 34 A C 1.935 179.566 177.584 0.078 0.000 1.837 34 A CA 2.390 54.472 52.037 0.075 0.000 0.717 34 A CB -2.156 16.865 19.000 0.036 0.000 1.349 34 A HN 0.622 nan 8.150 nan 0.000 0.388 35 S N -0.067 115.665 115.700 0.053 0.000 2.547 35 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 35 S C 0.923 175.551 174.600 0.047 0.000 0.980 35 S CA 1.672 59.896 58.200 0.041 0.000 0.941 35 S CB -0.431 62.785 63.200 0.027 0.000 0.763 35 S HN 0.608 nan 8.310 nan 0.000 0.532 36 D N 1.051 121.497 120.400 0.078 0.000 2.350 36 D HA 0.120 4.760 4.640 -0.000 0.000 0.216 36 D C 0.156 176.476 176.300 0.033 0.000 0.968 36 D CA 0.464 54.510 54.000 0.077 0.000 0.894 36 D CB -0.073 40.813 40.800 0.144 0.000 0.909 36 D HN 0.373 nan 8.370 nan 0.000 0.520 37 I N 0.068 120.658 120.570 0.033 0.000 2.392 37 I HA 0.201 4.371 4.170 -0.000 0.000 0.295 37 I C 1.800 177.911 176.117 -0.010 0.000 0.985 37 I CA -0.558 60.729 61.300 -0.021 0.000 1.221 37 I CB 1.289 39.278 38.000 -0.019 0.000 1.366 37 I HN -0.144 nan 8.210 nan 0.000 0.467 38 G N 5.390 114.175 108.800 -0.024 0.000 2.394 38 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.214 38 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.214 38 G C 0.247 175.140 174.900 -0.011 0.000 1.176 38 G CA 0.441 45.532 45.100 -0.015 0.000 0.786 38 G HN 0.731 nan 8.290 nan 0.000 0.533 39 E N -1.984 118.204 120.200 -0.019 0.000 2.401 39 E HA 0.514 4.864 4.350 -0.000 0.000 0.280 39 E C -2.062 174.525 176.600 -0.021 0.000 1.039 39 E CA -0.960 55.432 56.400 -0.013 0.000 0.814 39 E CB 1.755 31.450 29.700 -0.009 0.000 1.275 39 E HN -0.070 nan 8.360 nan 0.000 0.448 40 V N 1.443 121.349 119.914 -0.014 0.000 2.444 40 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 40 V C -0.596 175.495 176.094 -0.005 0.000 1.022 40 V CA -0.687 61.602 62.300 -0.019 0.000 0.850 40 V CB 1.627 33.437 31.823 -0.023 0.000 0.992 40 V HN 0.707 nan 8.190 nan 0.000 0.426 41 S N 5.610 121.309 115.700 -0.002 0.000 2.451 41 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 41 S C -0.438 174.183 174.600 0.036 0.000 1.116 41 S CA -0.475 57.734 58.200 0.016 0.000 1.093 41 S CB 0.995 64.202 63.200 0.011 0.000 1.017 41 S HN 0.528 nan 8.310 nan 0.000 0.482 42 L N 4.399 125.663 121.223 0.070 0.000 2.272 42 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 42 L C -0.751 176.248 176.870 0.214 0.000 1.032 42 L CA -0.299 54.630 54.840 0.148 0.000 0.810 42 L CB 0.813 42.947 42.059 0.124 0.000 1.205 42 L HN 0.533 nan 8.230 nan 0.000 0.422 43 I N 5.195 125.904 120.570 0.233 0.000 2.437 43 I HA 0.298 4.467 4.170 -0.000 0.000 0.279 43 I C -2.273 173.760 176.117 -0.139 0.000 1.028 43 I CA -2.051 59.288 61.300 0.065 0.000 1.142 43 I CB 1.740 39.747 38.000 0.012 0.000 1.266 43 I HN 0.285 nan 8.210 nan 0.000 0.461 44 P HA 0.096 nan 4.420 nan 0.000 0.263 44 P C -0.596 176.496 177.300 -0.347 0.000 1.195 44 P CA 0.438 63.236 63.100 -0.504 0.000 0.762 44 P CB 0.694 32.282 31.700 -0.187 0.000 0.799 45 S N 1.092 116.544 115.700 -0.414 0.000 2.740 45 S HA 0.794 5.264 4.470 -0.000 0.000 0.300 45 S C -0.202 174.315 174.600 -0.138 0.000 1.147 45 S CA -0.591 57.493 58.200 -0.193 0.000 0.871 45 S CB 1.693 64.821 63.200 -0.120 0.000 1.173 45 S HN 0.547 nan 8.310 nan 0.000 0.510 46 T N -2.665 111.848 114.554 -0.068 0.000 2.916 46 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 46 T C 0.488 175.179 174.700 -0.014 0.000 1.064 46 T CA -0.155 61.914 62.100 -0.052 0.000 1.011 46 T CB 1.062 69.904 68.868 -0.044 0.000 1.152 46 T HN 1.737 nan 8.240 nan 0.000 0.510 47 G N -0.163 108.624 108.800 -0.022 0.000 2.324 47 G HA2 0.267 4.227 3.960 -0.000 0.000 0.292 47 G HA3 0.267 4.227 3.960 -0.000 0.000 0.292 47 G C 1.139 176.074 174.900 0.057 0.000 1.079 47 G CA 0.451 45.555 45.100 0.006 0.000 1.026 47 G HN 2.457 nan 8.290 nan 0.000 0.506 48 G N -1.918 106.909 108.800 0.045 0.000 2.187 48 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.261 48 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.261 48 G C 0.554 175.732 174.900 0.463 0.000 1.000 48 G CA 0.785 46.003 45.100 0.197 0.000 0.718 48 G HN 1.881 nan 8.290 nan 0.000 0.519 49 L N -0.101 121.337 121.223 0.359 0.000 2.367 49 L HA 0.773 5.113 4.340 -0.000 0.000 0.275 49 L C -0.326 176.908 176.870 0.606 0.000 1.129 49 L CA -0.668 54.386 54.840 0.357 0.000 0.839 49 L CB 0.624 42.789 42.059 0.176 0.000 1.133 49 L HN 0.156 nan 8.230 nan 0.000 0.453 50 F N 5.016 125.158 119.950 0.320 0.000 2.745 50 F HA 0.422 4.949 4.527 -0.000 0.000 0.343 50 F C -0.672 175.254 175.800 0.210 0.000 1.196 50 F CA -0.387 57.791 58.000 0.296 0.000 1.021 50 F CB 0.910 40.026 39.000 0.193 0.000 1.297 50 F HN 0.605 nan 8.300 nan 0.000 0.486 51 E N 6.987 127.143 120.200 -0.073 0.000 2.275 51 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 51 E C -1.686 174.871 176.600 -0.072 0.000 0.882 51 E CA -0.641 55.770 56.400 0.019 0.000 0.758 51 E CB 1.811 31.526 29.700 0.026 0.000 1.195 51 E HN 0.639 nan 8.360 nan 0.000 0.419 52 I N 3.631 124.236 120.570 0.057 0.000 2.389 52 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 52 I C -0.088 176.054 176.117 0.042 0.000 0.999 52 I CA -0.592 60.724 61.300 0.027 0.000 1.129 52 I CB 1.931 39.972 38.000 0.068 0.000 1.288 52 I HN 0.513 nan 8.210 nan 0.000 0.444 53 T N 2.755 117.310 114.554 0.002 0.000 2.912 53 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 53 T C -0.589 174.098 174.700 -0.022 0.000 1.030 53 T CA -0.793 61.305 62.100 -0.003 0.000 1.020 53 T CB 2.147 71.009 68.868 -0.010 0.000 1.056 53 T HN 0.175 nan 8.240 nan 0.000 0.480 54 V N 2.613 122.511 119.914 -0.026 0.000 2.407 54 V HA 0.344 4.463 4.120 -0.000 0.000 0.291 54 V C -0.382 175.690 176.094 -0.037 0.000 1.018 54 V CA -0.681 61.591 62.300 -0.046 0.000 0.842 54 V CB 0.916 32.702 31.823 -0.063 0.000 0.996 54 V HN 1.107 nan 8.190 nan 0.000 0.426 55 D N 4.360 124.737 120.400 -0.037 0.000 2.737 55 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 55 D C 1.385 177.672 176.300 -0.022 0.000 1.155 55 D CA 1.867 55.850 54.000 -0.029 0.000 0.667 55 D CB -1.043 39.739 40.800 -0.030 0.000 1.060 55 D HN 1.412 nan 8.370 nan 0.000 0.427 56 G N -1.766 107.022 108.800 -0.020 0.000 2.199 56 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 56 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 56 G C 0.496 175.388 174.900 -0.013 0.000 0.982 56 G CA 0.498 45.589 45.100 -0.015 0.000 0.632 56 G HN 0.503 nan 8.290 nan 0.000 0.529 57 T N 1.785 116.331 114.554 -0.014 0.000 2.749 57 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 57 T C 0.914 175.612 174.700 -0.004 0.000 0.936 57 T CA -0.256 61.838 62.100 -0.011 0.000 1.060 57 T CB 1.107 69.967 68.868 -0.013 0.000 0.904 57 T HN 0.329 nan 8.240 nan 0.000 0.500 58 I N 4.745 125.314 120.570 -0.001 0.000 2.598 58 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 58 I C 1.507 177.638 176.117 0.022 0.000 1.140 58 I CA 0.332 61.638 61.300 0.010 0.000 1.420 58 I CB 0.429 38.426 38.000 -0.004 0.000 1.387 58 I HN 0.721 nan 8.210 nan 0.000 0.553 59 I N 4.022 124.630 120.570 0.063 0.000 4.181 59 I HA 0.310 4.480 4.170 -0.000 0.000 0.331 59 I C 0.036 176.287 176.117 0.224 0.000 1.312 59 I CA -0.076 61.286 61.300 0.103 0.000 1.146 59 I CB 0.685 38.742 38.000 0.095 0.000 1.074 59 I HN 0.515 nan 8.210 nan 0.000 0.402 60 W N 2.379 123.678 121.300 -0.002 0.000 3.425 60 W HA 0.517 5.177 4.660 -0.000 0.000 0.318 60 W C -1.996 174.534 176.519 0.018 0.000 1.201 60 W CA -0.384 56.971 57.345 0.016 0.000 1.212 60 W CB 2.118 31.610 29.460 0.054 0.000 1.355 60 W HN -0.066 nan 8.180 nan 0.000 0.515 61 E N 4.916 124.925 120.200 -0.319 0.000 2.321 61 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 61 E C 0.450 176.891 176.600 -0.265 0.000 0.902 61 E CA -0.376 55.960 56.400 -0.106 0.000 0.758 61 E CB 2.358 32.002 29.700 -0.092 0.000 1.213 61 E HN 0.743 nan 8.360 nan 0.000 0.426 62 R N 3.157 123.638 120.500 -0.031 0.000 2.094 62 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 62 R C 1.371 177.552 176.300 -0.198 0.000 1.137 62 R CA 2.233 58.237 56.100 -0.159 0.000 0.943 62 R CB 0.096 30.282 30.300 -0.190 0.000 0.850 62 R HN 0.382 nan 8.270 nan 0.000 0.433 63 K N -0.004 120.326 120.400 -0.116 0.000 1.965 63 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 63 K C 2.252 178.762 176.600 -0.149 0.000 1.048 63 K CA 2.103 58.333 56.287 -0.095 0.000 0.960 63 K CB -0.398 32.075 32.500 -0.045 0.000 0.732 63 K HN 0.137 nan 8.250 nan 0.000 0.444 64 R N 1.018 121.411 120.500 -0.178 0.000 2.112 64 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 64 R C 0.977 177.098 176.300 -0.298 0.000 1.137 64 R CA 2.345 58.320 56.100 -0.208 0.000 0.944 64 R CB -0.288 29.888 30.300 -0.207 0.000 0.857 64 R HN 0.253 nan 8.270 nan 0.000 0.435 65 D N -1.130 118.967 120.400 -0.505 0.000 2.340 65 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 65 D C 0.628 176.681 176.300 -0.411 0.000 1.039 65 D CA 1.038 54.601 54.000 -0.730 0.000 0.866 65 D CB 0.576 40.296 40.800 -1.800 0.000 0.913 65 D HN 0.619 nan 8.370 nan 0.000 0.523 66 G N 0.399 109.056 108.800 -0.238 0.000 2.182 66 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.248 66 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.248 66 G C 0.749 175.639 174.900 -0.016 0.000 1.042 66 G CA 0.282 45.329 45.100 -0.090 0.000 0.775 66 G HN 0.769 nan 8.290 nan 0.000 0.501 67 G N -1.474 107.269 108.800 -0.095 0.000 2.178 67 G HA2 0.397 4.357 3.960 -0.000 0.000 0.147 67 G HA3 0.397 4.357 3.960 -0.000 0.000 0.147 67 G C -0.506 174.168 174.900 -0.376 0.000 1.245 67 G CA -0.106 44.840 45.100 -0.258 0.000 1.275 67 G HN 1.150 nan 8.290 nan 0.000 0.491 68 F N 2.666 122.680 119.950 0.107 0.000 2.551 68 F HA 0.661 5.188 4.527 -0.000 0.000 0.316 68 F C -1.891 173.644 175.800 -0.441 0.000 1.089 68 F CA -1.707 56.143 58.000 -0.249 0.000 0.915 68 F CB 2.371 41.067 39.000 -0.506 0.000 1.186 68 F HN 0.332 nan 8.300 nan 0.000 0.456 69 P HA 0.263 nan 4.420 nan 0.000 0.278 69 P C -0.181 176.937 177.300 -0.304 0.000 1.238 69 P CA -0.213 62.302 63.100 -0.974 0.000 0.794 69 P CB 1.074 31.968 31.700 -1.343 0.000 0.955 70 G N 2.284 110.994 108.800 -0.150 0.000 2.537 70 G HA2 0.301 4.261 3.960 -0.000 0.000 0.273 70 G HA3 0.301 4.261 3.960 -0.000 0.000 0.273 70 G C -1.437 173.440 174.900 -0.038 0.000 1.189 70 G CA -1.209 43.903 45.100 0.020 0.000 0.881 70 G HN 0.320 nan 8.290 nan 0.000 0.535 71 P HA -0.116 nan 4.420 nan 0.000 0.217 71 P C 1.458 178.732 177.300 -0.042 0.000 1.150 71 P CA 1.106 64.162 63.100 -0.072 0.000 0.832 71 P CB 0.285 32.008 31.700 0.038 0.000 0.787 72 K N 0.813 121.214 120.400 0.002 0.000 2.002 72 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 72 K C 2.375 178.986 176.600 0.017 0.000 1.048 72 K CA 1.919 58.213 56.287 0.011 0.000 0.930 72 K CB -0.220 32.294 32.500 0.023 0.000 0.714 72 K HN 0.185 nan 8.250 nan 0.000 0.438 73 E N 0.657 120.867 120.200 0.017 0.000 2.106 73 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 73 E C 2.145 178.765 176.600 0.034 0.000 0.984 73 E CA 0.957 57.385 56.400 0.047 0.000 0.806 73 E CB -0.432 29.322 29.700 0.090 0.000 0.750 73 E HN 0.233 nan 8.360 nan 0.000 0.458 74 L N 2.553 123.745 121.223 -0.052 0.000 1.989 74 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 74 L C 2.204 179.089 176.870 0.024 0.000 1.071 74 L CA 2.741 57.541 54.840 -0.067 0.000 0.749 74 L CB -0.515 41.434 42.059 -0.183 0.000 0.890 74 L HN 0.122 nan 8.230 nan 0.000 0.431 75 K N -1.597 118.839 120.400 0.060 0.000 2.217 75 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 75 K C 1.913 178.648 176.600 0.225 0.000 1.051 75 K CA 1.018 57.432 56.287 0.213 0.000 0.952 75 K CB -0.638 31.970 32.500 0.180 0.000 0.736 75 K HN 0.316 nan 8.250 nan 0.000 0.453 76 Q N 1.243 121.117 119.800 0.124 0.000 2.083 76 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 76 Q C 2.133 178.189 176.000 0.094 0.000 0.969 76 Q CA 1.416 57.284 55.803 0.108 0.000 0.838 76 Q CB -0.128 28.656 28.738 0.077 0.000 0.900 76 Q HN 0.440 nan 8.270 nan 0.000 0.436 77 R N -0.024 120.528 120.500 0.087 0.000 2.127 77 R HA -0.063 4.276 4.340 -0.000 0.000 0.238 77 R C 2.339 178.658 176.300 0.031 0.000 1.134 77 R CA 0.984 57.127 56.100 0.073 0.000 0.975 77 R CB -0.316 30.051 30.300 0.112 0.000 0.865 77 R HN 0.267 nan 8.270 nan 0.000 0.447 78 I N 0.043 120.617 120.570 0.006 0.000 2.233 78 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 78 I C 2.734 178.788 176.117 -0.105 0.000 1.093 78 I CA 1.004 62.235 61.300 -0.115 0.000 1.380 78 I CB -0.249 37.583 38.000 -0.280 0.000 1.067 78 I HN 0.092 nan 8.210 nan 0.000 0.413 79 R N 0.988 121.516 120.500 0.046 0.000 2.096 79 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 79 R C 1.968 178.300 176.300 0.053 0.000 1.139 79 R CA 2.161 58.335 56.100 0.122 0.000 0.952 79 R CB -0.238 30.192 30.300 0.218 0.000 0.854 79 R HN 0.306 nan 8.270 nan 0.000 0.436 80 D N 0.412 120.839 120.400 0.044 0.000 2.127 80 D HA -0.231 4.408 4.640 -0.000 0.000 0.190 80 D C 1.936 178.241 176.300 0.009 0.000 1.000 80 D CA 1.454 55.471 54.000 0.028 0.000 0.839 80 D CB -0.328 40.490 40.800 0.030 0.000 0.955 80 D HN 0.262 nan 8.370 nan 0.000 0.446 81 L N 0.282 121.499 121.223 -0.009 0.000 2.017 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 81 L C 1.144 177.996 176.870 -0.030 0.000 1.073 81 L CA 0.502 55.328 54.840 -0.023 0.000 0.745 81 L CB -0.221 41.815 42.059 -0.038 0.000 0.894 81 L HN 0.033 nan 8.230 nan 0.000 0.432 82 I N 0.000 120.541 120.570 -0.049 0.000 0.000 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 82 I CA 0.000 61.273 61.300 -0.046 0.000 0.000 82 I CB 0.000 37.941 38.000 -0.099 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000