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 3bqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLLQFEPAN VTVHPGDTVK WVNNKLPPHN ILFAAKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.330 176.600 -0.450 0.000 1.382 1 E CA 0.000 56.207 56.400 -0.322 0.000 0.976 1 E CB 0.000 29.452 29.700 -0.414 0.000 0.812 2 T N 3.237 117.471 114.554 -0.533 0.000 2.779 2 T HA 0.536 4.882 4.350 -0.007 0.000 0.280 2 T C -1.042 173.288 174.700 -0.617 0.000 0.987 2 T CA -0.334 61.507 62.100 -0.432 0.000 0.966 2 T CB 0.101 68.829 68.868 -0.234 0.000 0.933 2 T HN 0.203 nan 8.240 nan 0.000 0.442 3 F N 1.870 121.729 119.950 -0.152 0.000 2.411 3 F HA 0.388 4.914 4.527 -0.002 0.000 0.352 3 F C 1.040 176.702 175.800 -0.229 0.000 1.123 3 F CA -0.850 57.046 58.000 -0.173 0.000 1.044 3 F CB 1.325 40.209 39.000 -0.193 0.000 1.135 3 F HN 0.337 nan 8.300 nan 0.000 0.461 4 T N 3.674 118.208 114.554 -0.034 0.000 2.806 4 T HA 0.500 4.846 4.350 -0.007 0.000 0.290 4 T C -0.337 174.312 174.700 -0.086 0.000 0.966 4 T CA -0.471 61.577 62.100 -0.088 0.000 1.060 4 T CB 1.077 69.914 68.868 -0.051 0.000 0.927 4 T HN 0.248 nan 8.240 nan 0.000 0.485 5 V N 5.036 124.848 119.914 -0.169 0.000 2.378 5 V HA 0.319 4.435 4.120 -0.007 0.000 0.288 5 V C 0.262 176.413 176.094 0.094 0.000 1.016 5 V CA -1.032 61.223 62.300 -0.075 0.000 0.840 5 V CB 1.307 32.964 31.823 -0.277 0.000 0.994 5 V HN 0.757 nan 8.190 nan 0.000 0.431 6 K N 5.112 125.583 120.400 0.117 0.000 2.350 6 K HA 0.453 4.769 4.320 -0.007 0.000 0.279 6 K C -0.336 176.355 176.600 0.152 0.000 1.027 6 K CA 0.014 56.370 56.287 0.115 0.000 0.969 6 K CB 0.721 33.256 32.500 0.058 0.000 0.954 6 K HN 0.588 nan 8.250 nan 0.000 0.474 7 M N 2.523 122.167 119.600 0.074 0.000 2.069 7 M HA 0.242 4.718 4.480 -0.007 0.000 0.349 7 M C 0.115 176.167 176.300 -0.412 0.000 1.194 7 M CA -0.170 54.994 55.300 -0.226 0.000 1.081 7 M CB 1.181 33.656 32.600 -0.209 0.000 1.500 7 M HN 0.892 nan 8.290 nan 0.000 0.438 8 G N 2.259 110.799 108.800 -0.434 0.000 3.209 8 G HA2 0.123 4.079 3.960 -0.007 0.000 0.686 8 G HA3 0.123 4.079 3.960 -0.007 0.000 0.686 8 G C -0.634 174.202 174.900 -0.106 0.000 1.065 8 G CA -0.568 44.391 45.100 -0.236 0.000 0.812 8 G HN 1.020 nan 8.290 nan 0.000 0.573 9 A N 1.745 124.513 122.820 -0.086 0.000 2.346 9 A HA 0.611 4.926 4.320 -0.007 0.000 0.252 9 A C 1.422 178.991 177.584 -0.024 0.000 1.089 9 A CA 0.754 52.765 52.037 -0.042 0.000 0.797 9 A CB 0.264 19.240 19.000 -0.040 0.000 1.047 9 A HN 0.768 nan 8.150 nan 0.000 0.494 10 D N 0.586 120.979 120.400 -0.011 0.000 2.182 10 D HA -0.145 4.491 4.640 -0.007 0.000 0.201 10 D C 2.119 178.416 176.300 -0.007 0.000 0.986 10 D CA 2.053 56.051 54.000 -0.004 0.000 0.847 10 D CB -0.248 40.552 40.800 0.000 0.000 0.942 10 D HN 0.626 nan 8.370 nan 0.000 0.467 11 S N -1.188 114.505 115.700 -0.013 0.000 2.561 11 S HA 0.227 4.692 4.470 -0.007 0.000 0.225 11 S C 1.779 176.367 174.600 -0.020 0.000 0.977 11 S CA 0.734 58.925 58.200 -0.014 0.000 0.926 11 S CB 0.412 63.603 63.200 -0.015 0.000 0.769 11 S HN 0.345 nan 8.310 nan 0.000 0.533 12 G N 0.756 109.540 108.800 -0.027 0.000 2.194 12 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.236 12 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.236 12 G C 0.007 174.865 174.900 -0.069 0.000 0.987 12 G CA -0.050 45.028 45.100 -0.037 0.000 0.635 12 G HN 0.508 nan 8.290 nan 0.000 0.520 13 L N 0.872 122.055 121.223 -0.066 0.000 2.514 13 L HA 0.242 4.578 4.340 -0.007 0.000 0.280 13 L C 1.078 177.864 176.870 -0.139 0.000 1.223 13 L CA -0.037 54.751 54.840 -0.086 0.000 0.864 13 L CB 0.481 42.504 42.059 -0.060 0.000 1.118 13 L HN 0.113 nan 8.230 nan 0.000 0.494 14 L N 4.878 125.995 121.223 -0.178 0.000 2.399 14 L HA 0.197 4.533 4.340 -0.007 0.000 0.257 14 L C 0.157 176.887 176.870 -0.233 0.000 1.236 14 L CA 0.063 54.740 54.840 -0.272 0.000 1.144 14 L CB -0.485 41.355 42.059 -0.365 0.000 1.379 14 L HN 0.620 nan 8.230 nan 0.000 0.414 15 Q N 0.754 120.397 119.800 -0.262 0.000 2.421 15 Q HA 0.548 4.884 4.340 -0.007 0.000 0.280 15 Q C -1.218 174.622 176.000 -0.266 0.000 1.085 15 Q CA -0.928 54.754 55.803 -0.202 0.000 0.807 15 Q CB 1.975 30.670 28.738 -0.071 0.000 1.405 15 Q HN 0.048 nan 8.270 nan 0.000 0.419 16 F N 0.887 120.842 119.950 0.008 0.000 2.396 16 F HA 0.335 4.851 4.527 -0.017 0.000 0.343 16 F C 0.334 176.165 175.800 0.051 0.000 1.104 16 F CA -0.157 57.889 58.000 0.077 0.000 1.161 16 F CB 1.301 40.426 39.000 0.207 0.000 1.146 16 F HN 0.456 nan 8.300 nan 0.000 0.522 17 E N 4.738 125.078 120.200 0.233 0.000 2.255 17 E HA 0.249 4.594 4.350 -0.007 0.000 0.256 17 E C -2.601 174.059 176.600 0.099 0.000 0.887 17 E CA -2.085 54.388 56.400 0.122 0.000 0.782 17 E CB 1.997 31.734 29.700 0.062 0.000 1.214 17 E HN 0.222 nan 8.360 nan 0.000 0.417 18 P HA 0.090 nan 4.420 nan 0.000 0.278 18 P C 0.055 177.418 177.300 0.105 0.000 1.238 18 P CA -0.067 63.072 63.100 0.064 0.000 0.794 18 P CB 1.579 33.291 31.700 0.020 0.000 0.955 19 A N 3.239 126.118 122.820 0.098 0.000 2.067 19 A HA -0.014 4.302 4.320 -0.007 0.000 0.217 19 A C 0.716 178.323 177.584 0.039 0.000 1.156 19 A CA 0.961 53.063 52.037 0.108 0.000 0.683 19 A CB -0.495 18.554 19.000 0.082 0.000 0.808 19 A HN 0.548 nan 8.150 nan 0.000 0.455 20 N N -0.383 118.323 118.700 0.010 0.000 2.399 20 N HA 0.521 5.257 4.740 -0.007 0.000 0.280 20 N C -1.567 173.895 175.510 -0.080 0.000 1.008 20 N CA -0.106 52.929 53.050 -0.024 0.000 0.894 20 N CB 2.160 40.628 38.487 -0.032 0.000 1.273 20 N HN -0.080 nan 8.380 nan 0.000 0.486 21 V N 1.323 121.159 119.914 -0.129 0.000 2.638 21 V HA 0.466 4.582 4.120 -0.007 0.000 0.306 21 V C -0.075 175.798 176.094 -0.368 0.000 1.052 21 V CA -0.554 61.560 62.300 -0.309 0.000 0.885 21 V CB 2.228 33.830 31.823 -0.368 0.000 0.999 21 V HN 0.560 nan 8.190 nan 0.000 0.424 22 T N 4.452 118.717 114.554 -0.481 0.000 2.794 22 T HA 0.658 5.004 4.350 -0.007 0.000 0.280 22 T C -0.314 174.009 174.700 -0.628 0.000 0.987 22 T CA -0.363 61.469 62.100 -0.448 0.000 0.993 22 T CB 1.440 70.125 68.868 -0.305 0.000 0.939 22 T HN 0.758 nan 8.240 nan 0.000 0.449 23 V N 0.999 120.572 119.914 -0.569 0.000 3.001 23 V HA 0.687 4.803 4.120 -0.007 0.000 0.314 23 V C -0.871 174.938 176.094 -0.474 0.000 1.099 23 V CA -0.964 61.065 62.300 -0.451 0.000 0.989 23 V CB 2.031 33.550 31.823 -0.506 0.000 1.040 23 V HN 0.852 nan 8.190 nan 0.000 0.434 24 H N 0.842 119.884 119.070 -0.047 0.000 2.573 24 H HA 0.533 5.086 4.556 -0.005 0.000 0.351 24 H C -2.671 172.666 175.328 0.016 0.000 1.163 24 H CA -1.844 54.197 56.048 -0.011 0.000 1.205 24 H CB 2.167 31.942 29.762 0.021 0.000 1.605 24 H HN 0.500 nan 8.280 nan 0.000 0.525 25 P HA -0.059 nan 4.420 nan 0.000 0.261 25 P C 0.957 178.337 177.300 0.133 0.000 1.173 25 P CA 1.635 64.821 63.100 0.144 0.000 0.760 25 P CB 0.289 32.070 31.700 0.135 0.000 0.783 26 G N 1.862 110.744 108.800 0.136 0.000 2.217 26 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.246 26 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.246 26 G C 0.109 175.062 174.900 0.088 0.000 0.990 26 G CA -0.215 44.943 45.100 0.098 0.000 0.627 26 G HN 0.499 nan 8.290 nan 0.000 0.522 27 D N 1.057 121.529 120.400 0.120 0.000 2.357 27 D HA 0.552 5.188 4.640 -0.007 0.000 0.242 27 D C 0.466 176.850 176.300 0.140 0.000 1.153 27 D CA 0.780 54.852 54.000 0.121 0.000 0.918 27 D CB 0.985 41.915 40.800 0.216 0.000 1.181 27 D HN 0.124 nan 8.370 nan 0.000 0.435 28 T N 0.378 114.978 114.554 0.078 0.000 2.841 28 T HA 0.464 4.810 4.350 -0.007 0.000 0.283 28 T C -0.324 174.398 174.700 0.037 0.000 1.000 28 T CA -0.657 61.468 62.100 0.042 0.000 0.977 28 T CB 1.564 70.398 68.868 -0.057 0.000 0.979 28 T HN -0.036 nan 8.240 nan 0.000 0.446 29 V N 3.300 123.200 119.914 -0.022 0.000 2.459 29 V HA 0.548 4.664 4.120 -0.007 0.000 0.295 29 V C -0.016 175.800 176.094 -0.462 0.000 1.029 29 V CA -0.778 61.346 62.300 -0.293 0.000 0.874 29 V CB 1.670 33.184 31.823 -0.514 0.000 0.985 29 V HN 0.740 nan 8.190 nan 0.000 0.438 30 K N 5.077 125.207 120.400 -0.449 0.000 2.483 30 K HA 0.328 4.644 4.320 -0.007 0.000 0.256 30 K C -1.178 175.266 176.600 -0.259 0.000 0.961 30 K CA -0.540 55.589 56.287 -0.263 0.000 0.873 30 K CB 1.013 33.433 32.500 -0.134 0.000 1.107 30 K HN 0.649 nan 8.250 nan 0.000 0.432 31 W N 4.238 125.523 121.300 -0.025 0.000 2.315 31 W HA 0.350 5.002 4.660 -0.014 0.000 0.316 31 W C -0.420 176.136 176.519 0.062 0.000 1.211 31 W CA -0.762 56.614 57.345 0.052 0.000 1.201 31 W CB 1.658 31.174 29.460 0.093 0.000 1.184 31 W HN 0.155 nan 8.180 nan 0.000 0.544 32 V N 3.681 123.750 119.914 0.258 0.000 2.577 32 V HA 0.106 4.222 4.120 -0.007 0.000 0.303 32 V C 0.154 176.342 176.094 0.157 0.000 1.042 32 V CA -1.235 61.165 62.300 0.166 0.000 0.872 32 V CB 1.538 33.418 31.823 0.095 0.000 0.998 32 V HN 0.387 nan 8.190 nan 0.000 0.423 33 N N 3.164 121.952 118.700 0.147 0.000 2.412 33 N HA 0.029 4.765 4.740 -0.007 0.000 0.258 33 N C 0.579 176.152 175.510 0.105 0.000 1.236 33 N CA 0.540 53.679 53.050 0.148 0.000 0.882 33 N CB 0.776 39.353 38.487 0.150 0.000 1.066 33 N HN 0.848 nan 8.380 nan 0.000 0.465 34 N N 1.747 120.499 118.700 0.088 0.000 2.820 34 N HA 0.127 4.863 4.740 -0.007 0.000 0.236 34 N C -0.928 174.620 175.510 0.064 0.000 1.023 34 N CA 0.962 54.047 53.050 0.058 0.000 1.062 34 N CB 0.535 39.039 38.487 0.030 0.000 1.582 34 N HN 0.243 nan 8.380 nan 0.000 0.485 35 K N 0.902 121.347 120.400 0.076 0.000 2.422 35 K HA 0.354 4.670 4.320 -0.007 0.000 0.251 35 K C -0.591 176.095 176.600 0.142 0.000 0.933 35 K CA -0.681 55.651 56.287 0.075 0.000 0.798 35 K CB 2.033 34.550 32.500 0.028 0.000 1.238 35 K HN 0.289 nan 8.250 nan 0.000 0.428 36 L N 1.338 122.600 121.223 0.065 0.000 3.632 36 L HA -0.192 4.144 4.340 -0.007 0.000 0.510 36 L C -1.883 174.906 176.870 -0.136 0.000 1.299 36 L CA -0.277 54.562 54.840 -0.000 0.000 0.829 36 L CB -1.364 40.682 42.059 -0.021 0.000 1.559 36 L HN 0.375 nan 8.230 nan 0.000 0.857 37 P HA 0.262 nan 4.420 nan 0.000 0.273 37 P C -2.219 174.858 177.300 -0.372 0.000 1.250 37 P CA -0.904 61.969 63.100 -0.378 0.000 0.793 37 P CB 0.006 31.630 31.700 -0.127 0.000 1.011 38 P HA 0.257 nan 4.420 nan 0.000 0.277 38 P C -0.618 176.282 177.300 -0.668 0.000 1.240 38 P CA 0.201 62.862 63.100 -0.733 0.000 0.798 38 P CB 0.793 31.756 31.700 -1.227 0.000 0.979 39 H N 1.048 120.025 119.070 -0.155 0.000 2.834 39 H HA 0.424 4.977 4.556 -0.006 0.000 0.369 39 H C 0.220 175.503 175.328 -0.074 0.000 1.174 39 H CA -0.343 55.667 56.048 -0.064 0.000 1.165 39 H CB 2.264 32.013 29.762 -0.021 0.000 1.820 39 H HN 0.550 nan 8.280 nan 0.000 0.558 40 N N 0.314 119.073 118.700 0.098 0.000 3.102 40 N HA 0.386 5.122 4.740 -0.007 0.000 0.299 40 N C -1.386 174.109 175.510 -0.025 0.000 1.482 40 N CA -0.746 52.310 53.050 0.011 0.000 0.785 40 N CB 1.196 39.680 38.487 -0.004 0.000 1.680 40 N HN 0.406 nan 8.380 nan 0.000 0.594 41 I N 0.125 120.582 120.570 -0.190 0.000 2.476 41 I HA 0.375 4.541 4.170 -0.007 0.000 0.281 41 I C -1.023 174.869 176.117 -0.375 0.000 1.040 41 I CA -0.199 60.862 61.300 -0.397 0.000 1.094 41 I CB 1.417 38.948 38.000 -0.783 0.000 1.219 41 I HN 0.348 nan 8.210 nan 0.000 0.450 42 L N 5.900 126.821 121.223 -0.504 0.000 2.333 42 L HA 0.556 4.892 4.340 -0.007 0.000 0.280 42 L C -0.849 175.745 176.870 -0.461 0.000 1.004 42 L CA -0.578 53.975 54.840 -0.478 0.000 0.820 42 L CB 1.449 43.045 42.059 -0.772 0.000 1.247 42 L HN 0.343 nan 8.230 nan 0.000 0.416 43 F N 1.882 121.778 119.950 -0.091 0.000 2.410 43 F HA 0.409 4.935 4.527 -0.002 0.000 0.348 43 F C 0.919 176.807 175.800 0.146 0.000 1.106 43 F CA -0.358 57.700 58.000 0.097 0.000 1.163 43 F CB 1.358 40.458 39.000 0.167 0.000 1.129 43 F HN 0.487 nan 8.300 nan 0.000 0.516 44 A N 2.880 125.917 122.820 0.360 0.000 2.396 44 A HA 0.483 4.799 4.320 -0.007 0.000 0.279 44 A C 1.083 178.812 177.584 0.241 0.000 1.165 44 A CA 0.119 52.345 52.037 0.314 0.000 0.824 44 A CB 0.071 19.233 19.000 0.269 0.000 1.100 44 A HN 1.013 nan 8.150 nan 0.000 0.516 45 A N 2.898 125.831 122.820 0.188 0.000 2.067 45 A HA -0.049 4.267 4.320 -0.007 0.000 0.219 45 A C 1.810 179.450 177.584 0.092 0.000 1.158 45 A CA 1.248 53.366 52.037 0.134 0.000 0.661 45 A CB -0.151 18.911 19.000 0.104 0.000 0.801 45 A HN 0.640 nan 8.150 nan 0.000 0.452 46 K N -0.300 120.152 120.400 0.086 0.000 2.459 46 K HA 0.066 4.382 4.320 -0.007 0.000 0.193 46 K C 0.333 176.963 176.600 0.050 0.000 1.030 46 K CA 0.496 56.815 56.287 0.055 0.000 1.026 46 K CB 0.310 32.836 32.500 0.043 0.000 0.809 46 K HN 0.458 nan 8.250 nan 0.000 0.504 47 Q N 0.448 120.297 119.800 0.082 0.000 2.129 47 Q HA 0.143 4.479 4.340 -0.007 0.000 0.274 47 Q C 0.015 176.058 176.000 0.072 0.000 0.854 47 Q CA -0.177 55.672 55.803 0.075 0.000 1.123 47 Q CB 0.714 29.512 28.738 0.099 0.000 1.226 47 Q HN 0.064 nan 8.270 nan 0.000 0.454 48 V N -3.070 116.848 119.914 0.008 0.000 3.074 48 V HA 0.779 4.895 4.120 -0.007 0.000 0.314 48 V C -2.827 173.135 176.094 -0.221 0.000 1.117 48 V CA -3.017 59.172 62.300 -0.184 0.000 1.014 48 V CB 1.918 33.706 31.823 -0.060 0.000 1.057 48 V HN -0.128 nan 8.190 nan 0.000 0.438 49 P HA 0.305 nan 4.420 nan 0.000 0.265 49 P C 0.943 178.191 177.300 -0.087 0.000 1.193 49 P CA 1.900 64.886 63.100 -0.190 0.000 0.765 49 P CB 0.700 32.290 31.700 -0.183 0.000 0.823 50 G N 3.256 112.027 108.800 -0.048 0.000 2.168 50 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.263 50 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.263 50 G C 0.681 175.573 174.900 -0.013 0.000 0.977 50 G CA 0.560 45.647 45.100 -0.022 0.000 0.659 50 G HN 0.955 nan 8.290 nan 0.000 0.533 51 A N -1.434 121.377 122.820 -0.015 0.000 2.665 51 A HA -0.008 4.308 4.320 -0.007 0.000 0.301 51 A C 1.174 178.768 177.584 0.018 0.000 1.509 51 A CA 2.079 54.120 52.037 0.006 0.000 0.789 51 A CB -1.698 17.308 19.000 0.010 0.000 1.024 51 A HN 2.310 nan 8.150 nan 0.000 0.460 52 S N -0.668 115.042 115.700 0.016 0.000 2.448 52 S HA 0.353 4.819 4.470 -0.007 0.000 0.279 52 S C 1.210 175.835 174.600 0.041 0.000 1.195 52 S CA 0.218 58.431 58.200 0.022 0.000 1.051 52 S CB 0.791 63.999 63.200 0.013 0.000 0.948 52 S HN 0.575 nan 8.310 nan 0.000 0.493 53 K N 3.711 124.134 120.400 0.038 0.000 2.057 53 K HA -0.164 4.152 4.320 -0.007 0.000 0.207 53 K C 1.868 178.492 176.600 0.041 0.000 1.049 53 K CA 1.780 58.095 56.287 0.047 0.000 0.931 53 K CB -0.195 32.327 32.500 0.037 0.000 0.714 53 K HN 0.877 nan 8.250 nan 0.000 0.440 54 E N 0.508 120.721 120.200 0.022 0.000 2.058 54 E HA -0.237 4.109 4.350 -0.007 0.000 0.194 54 E C 2.079 178.686 176.600 0.012 0.000 0.997 54 E CA 1.286 57.691 56.400 0.008 0.000 0.801 54 E CB -0.118 29.576 29.700 -0.010 0.000 0.746 54 E HN 0.246 nan 8.360 nan 0.000 0.450 55 L N 0.790 122.026 121.223 0.021 0.000 2.027 55 L HA -0.032 4.304 4.340 -0.007 0.000 0.206 55 L C 2.303 179.223 176.870 0.083 0.000 1.074 55 L CA 2.248 57.115 54.840 0.044 0.000 0.745 55 L CB -0.870 41.233 42.059 0.073 0.000 0.898 55 L HN 0.208 nan 8.230 nan 0.000 0.433 56 A N -0.738 122.145 122.820 0.106 0.000 1.902 56 A HA -0.224 4.092 4.320 -0.007 0.000 0.217 56 A C 1.998 179.658 177.584 0.126 0.000 1.181 56 A CA 1.939 54.071 52.037 0.158 0.000 0.623 56 A CB -0.875 18.246 19.000 0.202 0.000 0.818 56 A HN 0.543 nan 8.150 nan 0.000 0.443 57 D N -0.627 119.821 120.400 0.081 0.000 2.144 57 D HA -0.130 4.506 4.640 -0.007 0.000 0.200 57 D C 1.880 178.202 176.300 0.036 0.000 0.978 57 D CA 1.464 55.495 54.000 0.051 0.000 0.833 57 D CB -0.226 40.592 40.800 0.030 0.000 0.961 57 D HN 0.613 nan 8.370 nan 0.000 0.470 58 K N 0.426 120.847 120.400 0.035 0.000 2.097 58 K HA -0.052 4.264 4.320 -0.007 0.000 0.205 58 K C 2.024 178.666 176.600 0.070 0.000 1.050 58 K CA 0.656 56.968 56.287 0.042 0.000 0.938 58 K CB -0.022 32.491 32.500 0.023 0.000 0.718 58 K HN 0.110 nan 8.250 nan 0.000 0.442 59 L N 0.796 122.030 121.223 0.018 0.000 2.341 59 L HA 0.029 4.365 4.340 -0.007 0.000 0.214 59 L C 0.711 177.655 176.870 0.124 0.000 1.115 59 L CA -0.096 54.683 54.840 -0.101 0.000 0.820 59 L CB 0.145 41.772 42.059 -0.721 0.000 0.944 59 L HN -0.011 nan 8.230 nan 0.000 0.452 60 S N -0.946 114.838 115.700 0.141 0.000 2.592 60 S HA 0.097 4.563 4.470 -0.007 0.000 0.271 60 S C 0.005 174.514 174.600 -0.151 0.000 1.326 60 S CA -0.295 57.964 58.200 0.099 0.000 1.024 60 S CB 0.542 63.776 63.200 0.057 0.000 0.921 60 S HN 0.175 nan 8.310 nan 0.000 0.527 61 H N 2.023 120.815 119.070 -0.462 0.000 2.539 61 H HA 0.271 4.822 4.556 -0.007 0.000 0.247 61 H C 0.897 176.025 175.328 -0.333 0.000 1.363 61 H CA -0.395 55.286 56.048 -0.613 0.000 1.371 61 H CB 0.170 29.237 29.762 -1.158 0.000 1.438 61 H HN 0.672 nan 8.280 nan 0.000 0.523 62 S N 2.330 117.898 115.700 -0.220 0.000 2.428 62 S HA -0.046 4.420 4.470 -0.007 0.000 0.230 62 S C 0.758 175.321 174.600 -0.063 0.000 1.014 62 S CA 0.131 58.261 58.200 -0.115 0.000 0.957 62 S CB 0.036 63.178 63.200 -0.098 0.000 0.784 62 S HN 0.607 nan 8.310 nan 0.000 0.499 63 Q N 1.238 120.955 119.800 -0.138 0.000 2.300 63 Q HA 0.275 4.611 4.340 -0.007 0.000 0.280 63 Q C -0.525 175.567 176.000 0.155 0.000 1.033 63 Q CA -0.073 55.719 55.803 -0.018 0.000 0.903 63 Q CB 0.486 29.163 28.738 -0.103 0.000 1.195 63 Q HN 0.474 nan 8.270 nan 0.000 0.386 64 L N 3.147 124.440 121.223 0.117 0.000 2.490 64 L HA 0.036 4.372 4.340 -0.007 0.000 0.274 64 L C 0.205 177.138 176.870 0.106 0.000 1.201 64 L CA 0.514 55.379 54.840 0.043 0.000 0.869 64 L CB 0.208 42.240 42.059 -0.045 0.000 1.123 64 L HN 0.532 nan 8.230 nan 0.000 0.484 65 M N 3.712 123.298 119.600 -0.023 0.000 2.055 65 M HA 0.203 4.679 4.480 -0.007 0.000 0.347 65 M C -0.001 176.271 176.300 -0.047 0.000 1.123 65 M CA -0.024 55.296 55.300 0.033 0.000 1.035 65 M CB 0.851 33.434 32.600 -0.028 0.000 1.484 65 M HN 0.445 nan 8.290 nan 0.000 0.428 66 F N -0.459 119.509 119.950 0.030 0.000 2.530 66 F HA 0.126 4.651 4.527 -0.004 0.000 0.292 66 F C 1.243 177.058 175.800 0.026 0.000 1.109 66 F CA 0.159 58.167 58.000 0.015 0.000 1.450 66 F CB 0.504 39.510 39.000 0.011 0.000 1.114 66 F HN 0.366 nan 8.300 nan 0.000 0.560 67 S N 1.345 117.171 115.700 0.209 0.000 2.565 67 S HA 0.211 4.677 4.470 -0.007 0.000 0.276 67 S C -2.333 172.332 174.600 0.108 0.000 1.326 67 S CA -1.178 57.108 58.200 0.143 0.000 1.045 67 S CB 0.658 63.929 63.200 0.118 0.000 0.918 67 S HN -0.199 nan 8.310 nan 0.000 0.505 68 P HA 0.101 nan 4.420 nan 0.000 0.262 68 P C 0.912 178.256 177.300 0.074 0.000 1.182 68 P CA 0.947 64.092 63.100 0.076 0.000 0.761 68 P CB 0.084 31.821 31.700 0.062 0.000 0.795 69 G N 1.906 110.752 108.800 0.077 0.000 2.180 69 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.263 69 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.263 69 G C 0.286 175.234 174.900 0.080 0.000 0.989 69 G CA 0.198 45.342 45.100 0.073 0.000 0.692 69 G HN 0.645 nan 8.290 nan 0.000 0.526 70 E N 0.805 121.058 120.200 0.089 0.000 2.442 70 E HA 0.403 4.749 4.350 -0.007 0.000 0.262 70 E C 0.759 177.419 176.600 0.100 0.000 1.004 70 E CA 0.551 57.005 56.400 0.091 0.000 0.928 70 E CB 0.231 29.987 29.700 0.093 0.000 0.937 70 E HN 0.634 nan 8.360 nan 0.000 0.446 71 S N 3.593 119.357 115.700 0.107 0.000 2.568 71 S HA 0.507 4.973 4.470 -0.007 0.000 0.293 71 S C -1.345 173.372 174.600 0.196 0.000 1.089 71 S CA -0.914 57.369 58.200 0.139 0.000 0.945 71 S CB 1.399 64.661 63.200 0.104 0.000 1.077 71 S HN 0.545 nan 8.310 nan 0.000 0.485 72 Y N 1.150 121.508 120.300 0.097 0.000 2.421 72 Y HA 0.578 5.123 4.550 -0.009 0.000 0.339 72 Y C -1.220 174.832 175.900 0.252 0.000 0.996 72 Y CA -0.833 57.340 58.100 0.122 0.000 1.046 72 Y CB 1.568 40.016 38.460 -0.021 0.000 1.226 72 Y HN 1.000 nan 8.280 nan 0.000 0.445 73 E N 6.111 126.027 120.200 -0.473 0.000 2.317 73 E HA 0.677 5.023 4.350 -0.007 0.000 0.270 73 E C -1.715 174.537 176.600 -0.579 0.000 0.885 73 E CA -1.011 55.127 56.400 -0.437 0.000 0.760 73 E CB 2.912 32.500 29.700 -0.188 0.000 1.227 73 E HN 0.604 nan 8.360 nan 0.000 0.434 74 I N 1.799 122.116 120.570 -0.423 0.000 2.406 74 I HA 0.248 4.414 4.170 -0.007 0.000 0.290 74 I C -0.580 175.270 176.117 -0.445 0.000 0.999 74 I CA -0.800 60.194 61.300 -0.509 0.000 1.124 74 I CB 2.254 39.812 38.000 -0.736 0.000 1.289 74 I HN 0.513 nan 8.210 nan 0.000 0.441 75 T N 6.229 120.542 114.554 -0.402 0.000 2.744 75 T HA 0.380 4.726 4.350 -0.007 0.000 0.291 75 T C -0.166 174.283 174.700 -0.418 0.000 0.957 75 T CA -0.147 61.810 62.100 -0.239 0.000 1.002 75 T CB 0.158 68.969 68.868 -0.095 0.000 0.919 75 T HN 0.165 nan 8.240 nan 0.000 0.468 76 F N 2.986 122.744 119.950 -0.321 0.000 2.605 76 F HA 0.245 4.768 4.527 -0.007 0.000 0.352 76 F C 1.466 177.287 175.800 0.035 0.000 1.236 76 F CA -0.384 57.382 58.000 -0.390 0.000 1.267 76 F CB -0.184 38.602 39.000 -0.357 0.000 1.632 76 F HN 0.470 nan 8.300 nan 0.000 0.639 77 S N 0.219 116.128 115.700 0.348 0.000 2.633 77 S HA 0.031 4.497 4.470 -0.007 0.000 0.257 77 S C 1.491 176.291 174.600 0.332 0.000 1.265 77 S CA -0.537 57.846 58.200 0.304 0.000 0.980 77 S CB 0.911 64.246 63.200 0.225 0.000 1.017 77 S HN 0.515 nan 8.310 nan 0.000 0.577 78 S N 1.599 117.403 115.700 0.173 0.000 2.474 78 S HA -0.099 4.367 4.470 -0.007 0.000 0.235 78 S C 1.197 175.838 174.600 0.068 0.000 0.997 78 S CA 0.926 59.199 58.200 0.122 0.000 0.949 78 S CB -0.426 62.817 63.200 0.071 0.000 0.766 78 S HN 0.771 nan 8.310 nan 0.000 0.517 79 D N 0.302 120.685 120.400 -0.028 0.000 2.336 79 D HA -0.013 4.623 4.640 -0.007 0.000 0.229 79 D C -0.403 175.658 176.300 -0.397 0.000 1.061 79 D CA -0.044 53.823 54.000 -0.220 0.000 0.875 79 D CB -0.456 40.153 40.800 -0.320 0.000 0.904 79 D HN 0.296 nan 8.370 nan 0.000 0.525 80 F N 1.858 121.858 119.950 0.082 0.000 2.308 80 F HA 0.366 4.888 4.527 -0.007 0.000 0.370 80 F C -1.973 173.962 175.800 0.225 0.000 1.100 80 F CA -2.492 55.606 58.000 0.164 0.000 1.108 80 F CB 1.121 40.213 39.000 0.154 0.000 1.293 80 F HN -0.274 nan 8.300 nan 0.000 0.478 81 P HA 0.163 nan 4.420 nan 0.000 0.270 81 P C -0.349 177.133 177.300 0.304 0.000 1.223 81 P CA -0.440 62.809 63.100 0.247 0.000 0.785 81 P CB 0.628 32.415 31.700 0.146 0.000 0.923 82 A N 1.242 124.173 122.820 0.185 0.000 2.520 82 A HA 0.515 4.831 4.320 -0.007 0.000 0.235 82 A C 0.831 178.493 177.584 0.131 0.000 1.065 82 A CA 1.105 53.233 52.037 0.152 0.000 0.764 82 A CB -1.037 18.014 19.000 0.084 0.000 1.002 82 A HN 0.881 nan 8.150 nan 0.000 0.502 83 G N -0.311 108.568 108.800 0.132 0.000 2.359 83 G HA2 0.498 4.454 3.960 -0.007 0.000 0.303 83 G HA3 0.498 4.454 3.960 -0.007 0.000 0.303 83 G C -0.343 174.624 174.900 0.112 0.000 1.293 83 G CA -0.013 45.118 45.100 0.052 0.000 0.964 83 G HN 1.947 nan 8.290 nan 0.000 0.531 84 T N -1.863 112.708 114.554 0.028 0.000 2.875 84 T HA 0.710 5.056 4.350 -0.007 0.000 0.284 84 T C -0.886 173.864 174.700 0.083 0.000 0.995 84 T CA -0.442 61.732 62.100 0.124 0.000 1.060 84 T CB 1.551 70.462 68.868 0.072 0.000 0.967 84 T HN 0.689 nan 8.240 nan 0.000 0.476 85 Y N 0.864 121.290 120.300 0.209 0.000 2.332 85 Y HA 0.411 4.956 4.550 -0.010 0.000 0.326 85 Y C 0.528 176.687 175.900 0.432 0.000 0.978 85 Y CA -1.021 57.309 58.100 0.384 0.000 1.205 85 Y CB 1.997 40.761 38.460 0.508 0.000 1.131 85 Y HN 0.697 nan 8.280 nan 0.000 0.462 86 T N 4.259 119.064 114.554 0.419 0.000 2.837 86 T HA 0.424 4.770 4.350 -0.007 0.000 0.285 86 T C -0.936 173.848 174.700 0.140 0.000 0.984 86 T CA -0.496 61.725 62.100 0.203 0.000 1.049 86 T CB 0.295 69.226 68.868 0.104 0.000 0.947 86 T HN 0.531 nan 8.240 nan 0.000 0.472 87 Y N 0.996 121.178 120.300 -0.198 0.000 2.609 87 Y HA 0.802 5.357 4.550 0.010 0.000 0.342 87 Y C -1.111 174.692 175.900 -0.161 0.000 1.058 87 Y CA -1.952 55.830 58.100 -0.530 0.000 1.055 87 Y CB 1.204 38.770 38.460 -1.491 0.000 1.292 87 Y HN 0.757 nan 8.280 nan 0.000 0.476 88 Y N -0.824 119.443 120.300 -0.055 0.000 2.655 88 Y HA 0.647 5.193 4.550 -0.006 0.000 0.336 88 Y C -1.362 174.688 175.900 0.251 0.000 1.154 88 Y CA -2.232 55.935 58.100 0.113 0.000 1.055 88 Y CB 1.002 39.493 38.460 0.051 0.000 1.295 88 Y HN 1.046 nan 8.280 nan 0.000 0.465 89 C N 2.553 122.132 119.300 0.465 0.000 2.285 89 C HA 0.778 5.234 4.460 -0.007 0.000 0.335 89 C C 1.537 176.706 174.990 0.300 0.000 1.267 89 C CA 0.281 59.477 59.018 0.297 0.000 1.762 89 C CB -0.421 27.476 27.740 0.261 0.000 2.365 89 C HN 1.103 nan 8.230 nan 0.000 0.527 90 A N 6.862 129.784 122.820 0.170 0.000 1.877 90 A HA 0.038 4.354 4.320 -0.007 0.000 0.216 90 A C -0.190 177.421 177.584 0.045 0.000 1.186 90 A CA 1.711 53.871 52.037 0.206 0.000 0.620 90 A CB -1.740 17.335 19.000 0.125 0.000 0.822 90 A HN 0.767 nan 8.150 nan 0.000 0.443 91 P HA -0.142 nan 4.420 nan 0.000 0.217 91 P C 0.154 177.126 177.300 -0.546 0.000 1.148 91 P CA 1.507 64.386 63.100 -0.369 0.000 0.828 91 P CB -0.140 31.236 31.700 -0.539 0.000 0.783 92 H N -3.178 115.925 119.070 0.056 0.000 2.567 92 H HA 0.287 4.838 4.556 -0.009 0.000 0.267 92 H C 1.679 177.038 175.328 0.051 0.000 1.148 92 H CA -0.380 55.691 56.048 0.037 0.000 1.031 92 H CB 0.200 29.976 29.762 0.022 0.000 1.691 92 H HN -0.092 nan 8.280 nan 0.000 0.588 93 R N 0.778 121.358 120.500 0.134 0.000 2.081 93 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 93 R C 2.215 178.528 176.300 0.021 0.000 1.131 93 R CA 1.549 57.702 56.100 0.088 0.000 0.960 93 R CB -0.419 29.883 30.300 0.003 0.000 0.856 93 R HN 0.470 nan 8.270 nan 0.000 0.436 94 G N -0.120 108.688 108.800 0.014 0.000 2.469 94 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.220 94 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.220 94 G C 1.338 176.250 174.900 0.020 0.000 1.136 94 G CA 0.827 45.929 45.100 0.004 0.000 0.759 94 G HN 0.491 nan 8.290 nan 0.000 0.562 95 A N -0.530 122.322 122.820 0.053 0.000 2.238 95 A HA 0.476 4.792 4.320 -0.007 0.000 0.208 95 A C 1.879 179.480 177.584 0.028 0.000 1.177 95 A CA 1.268 53.332 52.037 0.045 0.000 0.804 95 A CB -0.353 18.689 19.000 0.072 0.000 0.823 95 A HN 1.668 nan 8.150 nan 0.000 0.482 96 G N -1.230 107.591 108.800 0.034 0.000 2.140 96 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.211 96 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.211 96 G C 0.150 175.077 174.900 0.044 0.000 1.013 96 G CA 0.208 45.324 45.100 0.026 0.000 0.705 96 G HN 0.618 nan 8.290 nan 0.000 0.508 97 M N 1.415 121.056 119.600 0.069 0.000 2.775 97 M HA 0.547 5.022 4.480 -0.007 0.000 0.313 97 M C -0.465 175.985 176.300 0.250 0.000 1.429 97 M CA -0.029 55.293 55.300 0.037 0.000 1.494 97 M CB 0.175 32.727 32.600 -0.080 0.000 1.274 97 M HN 0.014 nan 8.290 nan 0.000 0.491 98 V N 2.920 122.992 119.914 0.263 0.000 3.007 98 V HA 0.956 5.071 4.120 -0.007 0.000 0.311 98 V C 0.146 176.215 176.094 -0.041 0.000 1.120 98 V CA -0.790 61.594 62.300 0.141 0.000 0.980 98 V CB 2.197 34.040 31.823 0.034 0.000 1.033 98 V HN 0.806 nan 8.190 nan 0.000 0.429 99 G N 1.543 109.936 108.800 -0.679 0.000 2.695 99 G HA2 0.742 4.698 3.960 -0.007 0.000 0.290 99 G HA3 0.742 4.698 3.960 -0.007 0.000 0.290 99 G C -1.816 172.620 174.900 -0.773 0.000 1.410 99 G CA -0.701 43.862 45.100 -0.894 0.000 0.844 99 G HN 0.690 nan 8.290 nan 0.000 0.478 100 K N 0.235 120.497 120.400 -0.231 0.000 2.513 100 K HA 0.601 4.917 4.320 -0.007 0.000 0.251 100 K C -1.412 175.306 176.600 0.198 0.000 0.939 100 K CA -0.720 55.596 56.287 0.049 0.000 0.793 100 K CB 1.895 34.406 32.500 0.017 0.000 1.241 100 K HN 0.391 nan 8.250 nan 0.000 0.431 101 I N 3.002 123.773 120.570 0.334 0.000 2.354 101 I HA 0.239 4.405 4.170 -0.007 0.000 0.292 101 I C -0.396 175.785 176.117 0.106 0.000 0.989 101 I CA -0.698 60.689 61.300 0.145 0.000 1.188 101 I CB 2.185 40.252 38.000 0.111 0.000 1.342 101 I HN 0.529 nan 8.210 nan 0.000 0.457 102 T N 5.753 120.271 114.554 -0.060 0.000 2.758 102 T HA 0.363 4.709 4.350 -0.007 0.000 0.285 102 T C -0.155 174.439 174.700 -0.177 0.000 0.981 102 T CA -0.423 61.652 62.100 -0.043 0.000 0.965 102 T CB 1.382 70.209 68.868 -0.070 0.000 0.927 102 T HN 0.155 nan 8.240 nan 0.000 0.448 103 V N 4.792 124.664 119.914 -0.071 0.000 2.364 103 V HA 0.254 4.369 4.120 -0.007 0.000 0.272 103 V C 0.604 176.641 176.094 -0.095 0.000 1.036 103 V CA -0.619 61.589 62.300 -0.153 0.000 0.880 103 V CB 0.843 32.660 31.823 -0.011 0.000 0.991 103 V HN 0.822 nan 8.190 nan 0.000 0.460 104 E N 2.740 122.809 120.200 -0.218 0.000 2.314 104 E HA 0.723 5.069 4.350 -0.007 0.000 0.262 104 E C 0.433 177.026 176.600 -0.011 0.000 1.093 104 E CA 0.201 56.516 56.400 -0.142 0.000 0.908 104 E CB 1.880 31.419 29.700 -0.269 0.000 1.091 104 E HN 0.940 nan 8.360 nan 0.000 0.425 105 G N 0.000 108.825 108.800 0.041 0.000 5.446 105 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 105 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 105 G CA 0.000 45.144 45.100 0.073 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925