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 2c3h_1_F DATA FIRST_RESID 5 DATA SEQUENCE GLTIYFKKPD SWGTPHLYYY DTNPKVDEPT WSEAPEMEHY EGDWYTHTIE DATA SEQUENCE GVESVRLLFK DRGTNQWPGP GEPGFFRDQD GWFDGEWHVD R 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.820 174.900 -0.134 0.000 0.946 5 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 6 L N 0.956 122.074 121.223 -0.174 0.000 2.341 6 L HA 0.740 5.080 4.340 0.000 0.000 0.278 6 L C -0.030 176.722 176.870 -0.196 0.000 1.005 6 L CA -0.463 54.265 54.840 -0.186 0.000 0.818 6 L CB 1.841 43.760 42.059 -0.233 0.000 1.259 6 L HN 0.522 nan 8.230 nan 0.000 0.418 7 T N 4.741 119.184 114.554 -0.186 0.000 2.770 7 T HA 0.678 5.028 4.350 0.000 0.000 0.283 7 T C -0.404 174.095 174.700 -0.334 0.000 0.988 7 T CA -0.129 61.799 62.100 -0.285 0.000 0.957 7 T CB 0.754 69.469 68.868 -0.255 0.000 0.930 7 T HN 0.214 nan 8.240 nan 0.000 0.443 8 I N 3.345 123.681 120.570 -0.389 0.000 2.465 8 I HA 0.446 4.616 4.170 0.000 0.000 0.291 8 I C -1.247 174.617 176.117 -0.421 0.000 1.014 8 I CA -0.723 60.481 61.300 -0.160 0.000 1.093 8 I CB 1.499 39.582 38.000 0.139 0.000 1.267 8 I HN 0.573 nan 8.210 nan 0.000 0.431 9 Y N 6.166 126.424 120.300 -0.071 0.000 2.341 9 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 9 Y C -0.725 175.421 175.900 0.411 0.000 0.965 9 Y CA -0.689 57.345 58.100 -0.109 0.000 1.108 9 Y CB 1.668 39.423 38.460 -1.176 0.000 1.180 9 Y HN 0.356 nan 8.280 nan 0.000 0.458 10 F N 3.836 124.026 119.950 0.400 0.000 2.529 10 F HA 0.495 5.022 4.527 0.000 0.000 0.320 10 F C -0.714 174.982 175.800 -0.173 0.000 1.118 10 F CA -1.332 56.642 58.000 -0.043 0.000 0.915 10 F CB 1.301 40.121 39.000 -0.299 0.000 1.161 10 F HN 0.306 nan 8.300 nan 0.000 0.445 11 K N 6.172 125.734 120.400 -1.397 0.000 2.284 11 K HA 0.151 4.471 4.320 0.000 0.000 0.287 11 K C -0.301 175.456 176.600 -1.406 0.000 1.081 11 K CA -0.509 54.848 56.287 -1.550 0.000 0.910 11 K CB 0.601 32.027 32.500 -1.790 0.000 1.088 11 K HN 0.683 nan 8.250 nan 0.000 0.478 12 K N 5.961 125.942 120.400 -0.698 0.000 2.378 12 K HA 0.137 4.457 4.320 0.000 0.000 0.288 12 K C -2.336 174.037 176.600 -0.379 0.000 1.057 12 K CA -1.562 54.471 56.287 -0.424 0.000 0.971 12 K CB 0.561 33.099 32.500 0.062 0.000 0.975 12 K HN 0.292 nan 8.250 nan 0.000 0.475 13 P HA 0.004 nan 4.420 nan 0.000 0.270 13 P C -0.160 177.136 177.300 -0.006 0.000 1.223 13 P CA -0.263 62.700 63.100 -0.227 0.000 0.785 13 P CB 0.582 32.141 31.700 -0.235 0.000 0.923 14 D N -0.235 120.181 120.400 0.026 0.000 2.219 14 D HA -0.115 4.525 4.640 0.000 0.000 0.205 14 D C 1.638 178.022 176.300 0.140 0.000 0.970 14 D CA 1.435 55.477 54.000 0.071 0.000 0.851 14 D CB -0.410 40.415 40.800 0.042 0.000 0.943 14 D HN 0.379 nan 8.370 nan 0.000 0.488 15 S N -1.130 114.689 115.700 0.198 0.000 2.555 15 S HA -0.072 4.398 4.470 0.000 0.000 0.230 15 S C 0.384 175.181 174.600 0.329 0.000 0.978 15 S CA -0.164 58.178 58.200 0.237 0.000 0.934 15 S CB -0.215 63.123 63.200 0.231 0.000 0.766 15 S HN 0.095 nan 8.310 nan 0.000 0.533 16 W N 1.780 123.121 121.300 0.068 0.000 2.512 16 W HA 0.740 5.400 4.660 0.000 0.000 0.335 16 W C 0.966 177.520 176.519 0.058 0.000 1.088 16 W CA -0.893 56.505 57.345 0.088 0.000 1.236 16 W CB 0.571 30.127 29.460 0.159 0.000 1.307 16 W HN 0.166 nan 8.180 nan 0.000 0.567 17 G N 0.665 109.583 108.800 0.196 0.000 2.651 17 G HA2 0.267 4.227 3.960 0.000 0.000 0.260 17 G HA3 0.267 4.227 3.960 0.000 0.000 0.260 17 G C -0.313 174.689 174.900 0.169 0.000 1.216 17 G CA -0.577 44.607 45.100 0.139 0.000 0.913 17 G HN 0.308 nan 8.290 nan 0.000 0.535 18 T N 2.942 117.533 114.554 0.062 0.000 2.849 18 T HA 0.174 4.524 4.350 0.000 0.000 0.289 18 T C -1.890 172.806 174.700 -0.007 0.000 1.010 18 T CA -0.061 61.975 62.100 -0.106 0.000 1.161 18 T CB 0.685 69.493 68.868 -0.100 0.000 0.989 18 T HN 0.357 nan 8.240 nan 0.000 0.523 19 P HA 0.265 nan 4.420 nan 0.000 0.275 19 P C -0.792 176.551 177.300 0.072 0.000 1.227 19 P CA -0.396 62.820 63.100 0.193 0.000 0.781 19 P CB 0.559 32.401 31.700 0.237 0.000 0.906 20 H N 0.890 119.961 119.070 0.001 0.000 2.569 20 H HA 0.532 5.088 4.556 0.000 0.000 0.357 20 H C -0.465 174.835 175.328 -0.047 0.000 1.153 20 H CA -0.839 55.177 56.048 -0.054 0.000 1.193 20 H CB 1.170 30.843 29.762 -0.149 0.000 1.602 20 H HN 0.244 nan 8.280 nan 0.000 0.523 21 L N 3.323 124.566 121.223 0.034 0.000 2.265 21 L HA 0.312 4.652 4.340 0.000 0.000 0.289 21 L C -1.407 175.467 176.870 0.006 0.000 1.033 21 L CA -0.649 54.182 54.840 -0.016 0.000 0.814 21 L CB 0.012 42.041 42.059 -0.051 0.000 1.203 21 L HN 0.600 nan 8.230 nan 0.000 0.423 22 Y N 6.155 126.384 120.300 -0.117 0.000 2.342 22 Y HA 0.649 5.199 4.550 0.000 0.000 0.334 22 Y C -1.289 174.646 175.900 0.059 0.000 1.067 22 Y CA -0.537 57.498 58.100 -0.108 0.000 1.128 22 Y CB 1.009 39.422 38.460 -0.079 0.000 1.200 22 Y HN 0.630 nan 8.280 nan 0.000 0.464 23 Y N 4.486 124.361 120.300 -0.710 0.000 2.571 23 Y HA 0.683 5.233 4.550 0.000 0.000 0.341 23 Y C -1.808 173.816 175.900 -0.460 0.000 1.076 23 Y CA -1.812 55.987 58.100 -0.501 0.000 1.029 23 Y CB 0.781 39.058 38.460 -0.304 0.000 1.308 23 Y HN 0.650 nan 8.280 nan 0.000 0.461 24 Y N -1.567 118.604 120.300 -0.216 0.000 2.900 24 Y HA 0.628 5.178 4.550 0.000 0.000 0.318 24 Y C -0.229 175.676 175.900 0.008 0.000 1.457 24 Y CA -1.742 56.284 58.100 -0.123 0.000 1.082 24 Y CB 0.381 38.759 38.460 -0.136 0.000 1.419 24 Y HN 0.687 nan 8.280 nan 0.000 0.459 25 D N 0.669 121.104 120.400 0.058 0.000 2.723 25 D HA -0.149 4.491 4.640 0.000 0.000 0.236 25 D C -0.320 175.962 176.300 -0.030 0.000 1.138 25 D CA 1.374 55.368 54.000 -0.009 0.000 0.676 25 D CB -1.100 39.601 40.800 -0.165 0.000 1.069 25 D HN 1.028 nan 8.370 nan 0.000 0.430 26 T N -1.543 113.021 114.554 0.016 0.000 2.860 26 T HA 0.433 4.783 4.350 0.000 0.000 0.299 26 T C 0.287 174.988 174.700 0.003 0.000 1.045 26 T CA -0.674 61.425 62.100 -0.002 0.000 1.071 26 T CB 1.775 70.667 68.868 0.039 0.000 0.985 26 T HN 0.283 nan 8.240 nan 0.000 0.537 27 N N 2.038 120.726 118.700 -0.019 0.000 2.839 27 N HA 0.302 5.042 4.740 0.000 0.000 0.258 27 N C -3.331 172.164 175.510 -0.026 0.000 1.150 27 N CA -1.463 51.584 53.050 -0.005 0.000 0.957 27 N CB 1.925 40.424 38.487 0.020 0.000 1.560 27 N HN 0.318 nan 8.380 nan 0.000 0.588 28 P HA 0.079 nan 4.420 nan 0.000 0.270 28 P C -0.303 176.996 177.300 -0.001 0.000 1.223 28 P CA -0.235 62.861 63.100 -0.007 0.000 0.785 28 P CB 0.628 32.323 31.700 -0.009 0.000 0.923 29 K N 1.517 121.924 120.400 0.012 0.000 2.472 29 K HA 0.223 4.543 4.320 0.000 0.000 0.280 29 K C -0.718 175.899 176.600 0.027 0.000 1.028 29 K CA 0.410 56.712 56.287 0.024 0.000 1.045 29 K CB -0.572 31.944 32.500 0.027 0.000 0.902 29 K HN 0.210 nan 8.250 nan 0.000 0.478 30 V N 3.259 123.200 119.914 0.045 0.000 3.102 30 V HA 0.199 4.319 4.120 0.000 0.000 0.312 30 V C -0.933 175.212 176.094 0.086 0.000 1.135 30 V CA -1.108 61.226 62.300 0.057 0.000 1.022 30 V CB 2.116 33.965 31.823 0.043 0.000 1.056 30 V HN 0.977 nan 8.190 nan 0.000 0.436 31 D N 1.865 122.316 120.400 0.085 0.000 2.493 31 D HA 0.076 4.716 4.640 0.000 0.000 0.240 31 D C -0.329 176.026 176.300 0.091 0.000 1.142 31 D CA 0.664 54.709 54.000 0.075 0.000 0.872 31 D CB 0.586 41.422 40.800 0.061 0.000 1.173 31 D HN 0.541 nan 8.370 nan 0.000 0.467 32 E N 4.004 124.220 120.200 0.027 0.000 2.149 32 E HA 0.294 4.644 4.350 0.000 0.000 0.255 32 E C -2.166 174.361 176.600 -0.122 0.000 0.888 32 E CA -1.845 54.507 56.400 -0.079 0.000 0.742 32 E CB 1.322 31.002 29.700 -0.033 0.000 1.164 32 E HN 0.433 nan 8.360 nan 0.000 0.422 33 P HA -0.046 nan 4.420 nan 0.000 0.268 33 P C -0.142 177.160 177.300 0.003 0.000 1.205 33 P CA -0.106 62.928 63.100 -0.111 0.000 0.771 33 P CB 0.518 32.124 31.700 -0.155 0.000 0.858 34 T N -0.940 113.665 114.554 0.086 0.000 2.813 34 T HA -0.028 4.322 4.350 0.000 0.000 0.297 34 T C 1.034 175.872 174.700 0.229 0.000 1.036 34 T CA -0.636 61.580 62.100 0.194 0.000 1.044 34 T CB 0.401 69.326 68.868 0.095 0.000 0.993 34 T HN 0.481 nan 8.240 nan 0.000 0.535 35 W N 1.211 122.442 121.300 -0.115 0.000 2.318 35 W HA -0.265 4.395 4.660 -0.000 0.000 0.313 35 W C 2.357 178.747 176.519 -0.214 0.000 1.221 35 W CA 2.384 59.486 57.345 -0.406 0.000 1.266 35 W CB -0.697 28.433 29.460 -0.550 0.000 1.150 35 W HN 0.895 nan 8.180 nan 0.000 0.496 36 S N 0.286 115.977 115.700 -0.015 0.000 2.428 36 S HA -0.237 4.233 4.470 0.000 0.000 0.230 36 S C 1.514 176.038 174.600 -0.126 0.000 1.014 36 S CA 1.415 59.543 58.200 -0.120 0.000 0.957 36 S CB -0.635 62.548 63.200 -0.029 0.000 0.784 36 S HN 0.599 nan 8.310 nan 0.000 0.499 37 E N 1.223 121.388 120.200 -0.058 0.000 2.463 37 E HA 0.384 4.734 4.350 0.000 0.000 0.193 37 E C 0.447 177.032 176.600 -0.025 0.000 1.041 37 E CA -0.013 56.368 56.400 -0.031 0.000 0.879 37 E CB -0.009 29.689 29.700 -0.002 0.000 0.997 37 E HN 0.539 nan 8.360 nan 0.000 0.478 38 A N 3.841 126.624 122.820 -0.061 0.000 2.545 38 A HA 0.180 4.500 4.320 0.000 0.000 0.253 38 A C -2.014 175.619 177.584 0.083 0.000 1.074 38 A CA -1.001 51.013 52.037 -0.039 0.000 0.760 38 A CB -0.179 18.782 19.000 -0.065 0.000 1.005 38 A HN 0.249 nan 8.150 nan 0.000 0.506 39 P HA 0.156 nan 4.420 nan 0.000 0.274 39 P C -0.279 177.010 177.300 -0.019 0.000 1.246 39 P CA -0.388 62.776 63.100 0.107 0.000 0.795 39 P CB 0.596 32.341 31.700 0.075 0.000 1.006 40 E N 0.700 120.733 120.200 -0.279 0.000 2.413 40 E HA 0.059 4.409 4.350 0.000 0.000 0.263 40 E C 0.289 176.822 176.600 -0.112 0.000 1.015 40 E CA 0.143 56.211 56.400 -0.553 0.000 0.916 40 E CB 0.142 29.606 29.700 -0.395 0.000 0.947 40 E HN 0.369 nan 8.360 nan 0.000 0.440 41 M N 2.361 121.943 119.600 -0.030 0.000 2.243 41 M HA 0.041 4.521 4.480 0.000 0.000 0.341 41 M C 0.149 176.638 176.300 0.315 0.000 1.130 41 M CA 0.450 55.871 55.300 0.203 0.000 1.162 41 M CB 0.309 33.080 32.600 0.284 0.000 1.497 41 M HN 0.334 nan 8.290 nan 0.000 0.456 42 E N 0.578 120.971 120.200 0.323 0.000 2.360 42 E HA 0.053 4.403 4.350 0.000 0.000 0.269 42 E C -0.578 176.287 176.600 0.442 0.000 1.022 42 E CA -0.354 56.236 56.400 0.317 0.000 0.887 42 E CB 0.372 30.194 29.700 0.203 0.000 0.990 42 E HN 0.372 nan 8.360 nan 0.000 0.426 43 H N 1.979 121.214 119.070 0.275 0.000 2.964 43 H HA -0.058 4.499 4.556 0.000 0.000 0.328 43 H C -0.601 174.772 175.328 0.076 0.000 1.030 43 H CA 0.484 56.504 56.048 -0.046 0.000 1.445 43 H CB 0.235 29.968 29.762 -0.047 0.000 1.449 43 H HN 0.631 nan 8.280 nan 0.000 0.581 44 Y N 3.414 123.443 120.300 -0.453 0.000 2.583 44 Y HA 0.186 4.736 4.550 0.000 0.000 0.270 44 Y C -0.385 175.258 175.900 -0.428 0.000 1.113 44 Y CA 0.805 58.760 58.100 -0.241 0.000 1.307 44 Y CB 0.736 39.263 38.460 0.112 0.000 1.369 44 Y HN 0.813 nan 8.280 nan 0.000 0.506 45 E N -0.791 119.221 120.200 -0.314 0.000 2.537 45 E HA 0.466 4.816 4.350 0.000 0.000 0.301 45 E C 0.148 176.827 176.600 0.133 0.000 0.990 45 E CA -0.301 55.949 56.400 -0.250 0.000 0.828 45 E CB 0.741 30.272 29.700 -0.281 0.000 1.243 45 E HN 0.628 nan 8.360 nan 0.000 0.414 46 G N 3.284 112.193 108.800 0.183 0.000 2.622 46 G HA2 -0.400 3.561 3.960 0.000 0.000 0.307 46 G HA3 -0.400 3.561 3.960 0.000 0.000 0.307 46 G C 0.461 175.489 174.900 0.214 0.000 1.226 46 G CA 0.645 45.862 45.100 0.196 0.000 0.997 46 G HN 0.684 nan 8.290 nan 0.000 0.551 47 D N 0.404 120.856 120.400 0.087 0.000 2.347 47 D HA 0.049 4.689 4.640 0.000 0.000 0.215 47 D C 0.823 177.106 176.300 -0.029 0.000 0.976 47 D CA 0.461 54.450 54.000 -0.019 0.000 0.884 47 D CB -0.050 40.615 40.800 -0.225 0.000 0.915 47 D HN 0.380 nan 8.370 nan 0.000 0.526 48 W N 0.766 122.140 121.300 0.124 0.000 2.304 48 W HA 0.245 4.905 4.660 0.000 0.000 0.313 48 W C 0.063 176.659 176.519 0.128 0.000 1.323 48 W CA -0.427 57.049 57.345 0.218 0.000 1.223 48 W CB 0.213 29.905 29.460 0.386 0.000 1.237 48 W HN -0.165 nan 8.180 nan 0.000 0.535 49 Y N 1.428 122.061 120.300 0.555 0.000 2.587 49 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 49 Y C 0.500 176.612 175.900 0.352 0.000 1.065 49 Y CA -0.945 57.432 58.100 0.462 0.000 1.126 49 Y CB 2.392 41.085 38.460 0.388 0.000 1.279 49 Y HN 0.154 nan 8.280 nan 0.000 0.489 50 T N 0.309 115.064 114.554 0.335 0.000 2.916 50 T HA 0.494 4.844 4.350 0.000 0.000 0.305 50 T C -2.289 172.434 174.700 0.039 0.000 1.119 50 T CA -0.536 61.523 62.100 -0.068 0.000 1.008 50 T CB 0.902 69.574 68.868 -0.327 0.000 1.129 50 T HN 0.781 nan 8.240 nan 0.000 0.480 51 H N 0.406 119.345 119.070 -0.219 0.000 3.085 51 H HA 0.550 5.106 4.556 0.000 0.000 0.356 51 H C -1.332 173.864 175.328 -0.220 0.000 1.178 51 H CA -0.382 55.590 56.048 -0.128 0.000 1.214 51 H CB 1.920 31.677 29.762 -0.008 0.000 1.881 51 H HN 0.560 nan 8.280 nan 0.000 0.538 52 T N 5.891 120.095 114.554 -0.582 0.000 2.756 52 T HA 0.374 4.724 4.350 0.000 0.000 0.290 52 T C 0.045 174.512 174.700 -0.389 0.000 0.985 52 T CA -0.557 61.302 62.100 -0.402 0.000 0.955 52 T CB 0.111 68.785 68.868 -0.323 0.000 0.930 52 T HN 0.357 nan 8.240 nan 0.000 0.451 53 I N 3.677 124.108 120.570 -0.231 0.000 2.325 53 I HA 0.228 4.398 4.170 0.000 0.000 0.291 53 I C 0.785 176.775 176.117 -0.211 0.000 1.019 53 I CA -0.735 60.407 61.300 -0.264 0.000 1.302 53 I CB 0.703 38.360 38.000 -0.572 0.000 1.401 53 I HN 0.436 nan 8.210 nan 0.000 0.485 54 E N 4.811 124.927 120.200 -0.140 0.000 2.366 54 E HA 0.224 4.574 4.350 0.000 0.000 0.266 54 E C 0.879 177.428 176.600 -0.086 0.000 1.051 54 E CA 0.010 56.349 56.400 -0.100 0.000 0.884 54 E CB 1.048 30.711 29.700 -0.062 0.000 1.006 54 E HN 0.923 nan 8.360 nan 0.000 0.417 55 G N 1.004 109.759 108.800 -0.074 0.000 2.246 55 G HA2 -0.231 3.729 3.960 0.000 0.000 0.273 55 G HA3 -0.231 3.729 3.960 0.000 0.000 0.273 55 G C -0.283 174.578 174.900 -0.065 0.000 1.055 55 G CA 0.288 45.355 45.100 -0.055 0.000 0.851 55 G HN 0.333 nan 8.290 nan 0.000 0.500 56 V N -0.531 119.326 119.914 -0.095 0.000 2.760 56 V HA 0.538 4.658 4.120 0.000 0.000 0.309 56 V C 0.658 176.682 176.094 -0.117 0.000 1.077 56 V CA -0.636 61.596 62.300 -0.112 0.000 0.910 56 V CB 1.877 33.598 31.823 -0.169 0.000 1.008 56 V HN 0.240 nan 8.190 nan 0.000 0.424 57 E N 1.750 121.889 120.200 -0.101 0.000 2.251 57 E HA 0.165 4.515 4.350 0.000 0.000 0.194 57 E C 0.523 177.028 176.600 -0.159 0.000 0.964 57 E CA 0.789 57.129 56.400 -0.101 0.000 0.868 57 E CB 0.967 30.634 29.700 -0.055 0.000 0.828 57 E HN 0.742 nan 8.360 nan 0.000 0.481 58 S N -0.974 114.618 115.700 -0.180 0.000 2.565 58 S HA 0.605 5.075 4.470 0.000 0.000 0.269 58 S C -0.994 173.439 174.600 -0.278 0.000 1.153 58 S CA -0.776 57.241 58.200 -0.304 0.000 0.835 58 S CB 2.124 65.196 63.200 -0.212 0.000 1.122 58 S HN -0.131 nan 8.310 nan 0.000 0.462 59 V N 1.360 121.023 119.914 -0.417 0.000 3.077 59 V HA 0.578 4.698 4.120 0.000 0.000 0.299 59 V C -1.083 174.809 176.094 -0.336 0.000 1.276 59 V CA -0.795 61.317 62.300 -0.313 0.000 0.993 59 V CB 2.487 34.111 31.823 -0.332 0.000 1.076 59 V HN 1.024 nan 8.190 nan 0.000 0.434 60 R N 4.166 124.462 120.500 -0.340 0.000 2.540 60 R HA 0.822 5.162 4.340 0.000 0.000 0.287 60 R C -1.077 175.033 176.300 -0.316 0.000 0.980 60 R CA -0.616 55.265 56.100 -0.365 0.000 0.966 60 R CB 1.713 31.622 30.300 -0.652 0.000 1.106 60 R HN 0.614 nan 8.270 nan 0.000 0.480 61 L N 0.233 121.392 121.223 -0.107 0.000 2.465 61 L HA 0.622 4.962 4.340 0.000 0.000 0.257 61 L C -1.925 174.972 176.870 0.045 0.000 0.988 61 L CA -1.069 53.757 54.840 -0.024 0.000 0.827 61 L CB 1.863 43.853 42.059 -0.116 0.000 1.397 61 L HN 0.478 nan 8.230 nan 0.000 0.410 62 L N 2.123 123.421 121.223 0.125 0.000 2.381 62 L HA 0.608 4.948 4.340 0.000 0.000 0.268 62 L C -0.725 176.107 176.870 -0.063 0.000 0.997 62 L CA -0.139 54.793 54.840 0.154 0.000 0.818 62 L CB 2.058 44.431 42.059 0.522 0.000 1.310 62 L HN 0.427 nan 8.230 nan 0.000 0.416 63 F N 1.575 121.651 119.950 0.210 0.000 2.385 63 F HA 0.677 5.204 4.527 0.000 0.000 0.336 63 F C 0.343 176.277 175.800 0.224 0.000 1.100 63 F CA -0.569 57.456 58.000 0.042 0.000 1.116 63 F CB 1.113 39.807 39.000 -0.510 0.000 1.166 63 F HN 0.380 nan 8.300 nan 0.000 0.511 64 K N 0.549 121.074 120.400 0.208 0.000 2.532 64 K HA 0.532 4.852 4.320 0.000 0.000 0.265 64 K C -1.766 174.736 176.600 -0.163 0.000 0.948 64 K CA -1.013 55.189 56.287 -0.142 0.000 0.842 64 K CB 2.335 34.498 32.500 -0.562 0.000 1.392 64 K HN 0.532 nan 8.250 nan 0.000 0.436 65 D N 0.936 121.069 120.400 -0.444 0.000 2.567 65 D HA 0.230 4.870 4.640 0.000 0.000 0.275 65 D C 0.543 176.653 176.300 -0.318 0.000 1.195 65 D CA -0.543 53.313 54.000 -0.240 0.000 1.087 65 D CB 0.632 41.310 40.800 -0.204 0.000 1.165 65 D HN 0.628 nan 8.370 nan 0.000 0.609 66 R N -1.087 119.290 120.500 -0.205 0.000 2.193 66 R HA 0.225 4.565 4.340 0.000 0.000 0.213 66 R C 1.428 177.627 176.300 -0.167 0.000 1.055 66 R CA 0.961 56.940 56.100 -0.201 0.000 0.995 66 R CB -0.111 30.137 30.300 -0.086 0.000 0.893 66 R HN 0.529 nan 8.270 nan 0.000 0.459 67 G N -0.726 107.972 108.800 -0.171 0.000 3.182 67 G HA2 -0.033 3.927 3.960 0.000 0.000 0.167 67 G HA3 -0.033 3.927 3.960 0.000 0.000 0.167 67 G C 0.688 175.498 174.900 -0.150 0.000 1.537 67 G CA 0.265 45.280 45.100 -0.142 0.000 1.046 67 G HN 0.234 nan 8.290 nan 0.000 0.580 68 T N -1.472 112.991 114.554 -0.152 0.000 3.086 68 T HA 0.162 4.512 4.350 0.000 0.000 0.250 68 T C 0.499 175.088 174.700 -0.185 0.000 1.074 68 T CA -0.271 61.755 62.100 -0.123 0.000 0.988 68 T CB -0.349 68.466 68.868 -0.088 0.000 0.988 68 T HN 0.273 nan 8.240 nan 0.000 0.530 69 N N 2.766 121.235 118.700 -0.386 0.000 2.514 69 N HA 0.461 5.201 4.740 0.000 0.000 0.277 69 N C -0.421 174.739 175.510 -0.584 0.000 1.126 69 N CA -0.608 52.065 53.050 -0.630 0.000 0.978 69 N CB 0.594 38.193 38.487 -1.479 0.000 1.106 69 N HN 0.616 nan 8.380 nan 0.000 0.461 70 Q N 0.654 120.360 119.800 -0.157 0.000 2.594 70 Q HA 0.409 4.749 4.340 0.000 0.000 0.278 70 Q C -2.085 174.278 176.000 0.605 0.000 0.961 70 Q CA -1.062 54.882 55.803 0.236 0.000 0.844 70 Q CB 1.502 30.439 28.738 0.332 0.000 1.475 70 Q HN 0.580 nan 8.270 nan 0.000 0.389 71 W N 2.808 124.465 121.300 0.595 0.000 2.934 71 W HA 0.446 5.106 4.660 0.000 0.000 0.333 71 W C -3.055 173.661 176.519 0.328 0.000 1.035 71 W CA -1.862 55.813 57.345 0.550 0.000 1.256 71 W CB 1.535 31.474 29.460 0.799 0.000 1.306 71 W HN 0.615 nan 8.180 nan 0.000 0.430 72 P HA 0.186 nan 4.420 nan 0.000 0.274 72 P C 0.468 177.903 177.300 0.225 0.000 1.264 72 P CA 0.173 63.424 63.100 0.251 0.000 0.795 72 P CB 0.697 32.336 31.700 -0.102 0.000 1.064 73 G N -0.234 108.641 108.800 0.126 0.000 2.634 73 G HA2 0.304 4.264 3.960 0.000 0.000 0.255 73 G HA3 0.304 4.264 3.960 0.000 0.000 0.255 73 G C -2.452 172.452 174.900 0.007 0.000 1.205 73 G CA -1.156 43.982 45.100 0.063 0.000 0.884 73 G HN 0.322 nan 8.290 nan 0.000 0.549 74 P HA 0.114 nan 4.420 nan 0.000 0.258 74 P C 1.003 178.223 177.300 -0.134 0.000 1.172 74 P CA 1.697 64.722 63.100 -0.126 0.000 0.762 74 P CB 0.653 32.286 31.700 -0.112 0.000 0.764 75 G N 2.154 110.831 108.800 -0.204 0.000 2.267 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 75 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 75 G C 0.196 175.038 174.900 -0.098 0.000 0.998 75 G CA -0.308 44.690 45.100 -0.171 0.000 0.620 75 G HN 0.511 nan 8.290 nan 0.000 0.529 76 E N 1.949 122.114 120.200 -0.058 0.000 2.376 76 E HA 0.322 4.672 4.350 0.000 0.000 0.266 76 E C -2.030 174.578 176.600 0.014 0.000 1.009 76 E CA -1.384 55.009 56.400 -0.012 0.000 0.902 76 E CB 0.607 30.311 29.700 0.006 0.000 0.972 76 E HN 0.224 nan 8.360 nan 0.000 0.439 77 P HA -0.017 nan 4.420 nan 0.000 0.266 77 P C 0.160 177.528 177.300 0.114 0.000 1.195 77 P CA 0.087 63.272 63.100 0.142 0.000 0.768 77 P CB 0.470 32.246 31.700 0.127 0.000 0.838 78 G N 2.306 111.250 108.800 0.240 0.000 2.464 78 G HA2 0.005 3.965 3.960 0.000 0.000 0.231 78 G HA3 0.005 3.965 3.960 0.000 0.000 0.231 78 G C -0.407 174.509 174.900 0.026 0.000 1.267 78 G CA -0.424 44.736 45.100 0.099 0.000 0.863 78 G HN 0.257 nan 8.290 nan 0.000 0.559 79 F N 0.299 120.327 119.950 0.131 0.000 2.623 79 F HA 0.174 4.701 4.527 0.000 0.000 0.383 79 F C 0.671 176.452 175.800 -0.031 0.000 1.077 79 F CA -0.182 57.881 58.000 0.105 0.000 1.268 79 F CB 0.207 39.340 39.000 0.221 0.000 1.053 79 F HN 0.340 nan 8.300 nan 0.000 0.571 80 F N 5.335 125.309 119.950 0.041 0.000 2.404 80 F HA 0.577 5.104 4.527 -0.000 0.000 0.345 80 F C -0.132 175.507 175.800 -0.268 0.000 1.110 80 F CA -0.488 57.443 58.000 -0.116 0.000 1.130 80 F CB 0.391 39.342 39.000 -0.081 0.000 1.129 80 F HN 0.332 nan 8.300 nan 0.000 0.500 81 R N 4.480 124.295 120.500 -1.142 0.000 2.629 81 R HA 0.269 4.609 4.340 0.000 0.000 0.266 81 R C -0.876 174.820 176.300 -1.005 0.000 1.051 81 R CA -0.410 55.113 56.100 -0.961 0.000 0.895 81 R CB 1.797 31.650 30.300 -0.744 0.000 1.246 81 R HN 0.867 nan 8.270 nan 0.000 0.459 82 D N -0.387 119.592 120.400 -0.701 0.000 2.298 82 D HA -0.165 4.475 4.640 0.000 0.000 0.255 82 D C -1.025 175.124 176.300 -0.253 0.000 0.710 82 D CA 1.664 55.393 54.000 -0.452 0.000 1.585 82 D CB -0.454 40.086 40.800 -0.433 0.000 1.372 82 D HN 0.634 nan 8.370 nan 0.000 0.725 83 Q N 0.277 119.925 119.800 -0.253 0.000 2.575 83 Q HA 0.518 4.858 4.340 0.000 0.000 0.290 83 Q C -1.620 174.310 176.000 -0.118 0.000 0.963 83 Q CA -1.032 54.686 55.803 -0.143 0.000 0.783 83 Q CB 1.336 30.030 28.738 -0.073 0.000 1.467 83 Q HN 0.037 nan 8.270 nan 0.000 0.402 84 D N 0.196 120.570 120.400 -0.043 0.000 2.478 84 D HA 0.320 4.960 4.640 0.000 0.000 0.234 84 D C 0.744 177.129 176.300 0.141 0.000 1.154 84 D CA 1.680 55.697 54.000 0.028 0.000 0.874 84 D CB 0.777 41.619 40.800 0.070 0.000 1.198 84 D HN 0.888 nan 8.370 nan 0.000 0.455 85 G N 0.487 109.467 108.800 0.300 0.000 4.511 85 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 85 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 85 G C -0.963 174.221 174.900 0.473 0.000 0.733 85 G CA -0.752 44.539 45.100 0.318 0.000 0.897 85 G HN 0.312 nan 8.290 nan 0.000 0.691 86 W N 0.818 122.474 121.300 0.593 0.000 2.329 86 W HA 0.768 5.428 4.660 -0.000 0.000 0.312 86 W C -0.725 176.019 176.519 0.375 0.000 1.054 86 W CA -1.410 56.213 57.345 0.463 0.000 1.245 86 W CB 0.928 30.460 29.460 0.120 0.000 1.255 86 W HN 0.023 nan 8.180 nan 0.000 0.436 87 F N 5.715 125.739 119.950 0.123 0.000 2.449 87 F HA 0.283 4.810 4.527 0.000 0.000 0.342 87 F C 0.215 175.714 175.800 -0.501 0.000 1.127 87 F CA -0.936 56.722 58.000 -0.571 0.000 0.975 87 F CB 1.128 39.251 39.000 -1.462 0.000 1.146 87 F HN 0.382 nan 8.300 nan 0.000 0.444 88 D N 2.974 122.736 120.400 -1.063 0.000 2.740 88 D HA 0.304 4.944 4.640 0.000 0.000 0.301 88 D C 1.047 176.700 176.300 -1.078 0.000 1.408 88 D CA 0.272 53.703 54.000 -0.949 0.000 0.808 88 D CB 0.315 40.880 40.800 -0.392 0.000 1.128 88 D HN 0.842 nan 8.370 nan 0.000 0.465 89 G N -0.199 107.383 108.800 -2.031 0.000 2.259 89 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 89 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 89 G C -0.017 174.278 174.900 -1.010 0.000 1.001 89 G CA -0.105 44.239 45.100 -1.260 0.000 0.627 89 G HN 0.369 nan 8.290 nan 0.000 0.501 90 E N -1.208 118.322 120.200 -1.117 0.000 2.429 90 E HA 0.541 4.891 4.350 0.000 0.000 0.276 90 E C -1.182 174.996 176.600 -0.704 0.000 0.953 90 E CA -0.912 55.127 56.400 -0.601 0.000 0.787 90 E CB 0.982 30.484 29.700 -0.330 0.000 1.307 90 E HN 0.221 nan 8.360 nan 0.000 0.458 91 W N 1.079 122.243 121.300 -0.227 0.000 2.316 91 W HA 0.301 4.961 4.660 0.000 0.000 0.321 91 W C 0.538 176.838 176.519 -0.366 0.000 1.203 91 W CA 0.052 57.352 57.345 -0.074 0.000 1.214 91 W CB 0.787 30.253 29.460 0.009 0.000 1.169 91 W HN 0.207 nan 8.180 nan 0.000 0.561 92 H N 1.673 121.017 119.070 0.456 0.000 2.806 92 H HA 0.138 4.694 4.556 0.000 0.000 0.367 92 H C 0.826 176.368 175.328 0.357 0.000 1.136 92 H CA -0.581 55.642 56.048 0.292 0.000 1.178 92 H CB 1.502 31.356 29.762 0.154 0.000 1.718 92 H HN 0.339 nan 8.280 nan 0.000 0.540 93 V N -0.294 119.820 119.914 0.334 0.000 2.261 93 V HA -0.137 3.983 4.120 0.000 0.000 0.246 93 V C 0.717 177.000 176.094 0.315 0.000 1.047 93 V CA 1.394 63.859 62.300 0.275 0.000 1.015 93 V CB -0.299 31.613 31.823 0.149 0.000 0.642 93 V HN 0.648 nan 8.190 nan 0.000 0.446 94 D N 0.031 120.490 120.400 0.099 0.000 2.467 94 D HA 0.479 5.119 4.640 0.000 0.000 0.245 94 D C 0.063 175.874 176.300 -0.815 0.000 1.038 94 D CA -0.791 53.089 54.000 -0.200 0.000 1.038 94 D CB 1.817 42.505 40.800 -0.187 0.000 1.278 94 D HN 0.332 nan 8.370 nan 0.000 0.564 95 R N 0.000 119.634 120.500 -1.444 0.000 2.786 95 R HA 0.000 4.340 4.340 0.000 0.000 0.208 95 R CA 0.000 54.866 56.100 -2.057 0.000 0.921 95 R CB 0.000 28.732 30.300 -2.613 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535