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 2qt7_1_A DATA FIRST_RESID 21 DATA SEQUENCE EEYGYIVTDQ KPLSLAAGVK LLEILAEHVH MSSGSFINIS VVGPALTFRI DATA SEQUENCE RHNEQNLSLA DVTQQAGLVK SELEAQTGLQ ILQTGVGQR 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.505 176.600 -0.158 0.000 1.382 21 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 21 E CB 0.000 29.720 29.700 0.033 0.000 0.812 22 E N -0.515 119.571 120.200 -0.190 0.000 2.373 22 E HA 0.628 4.982 4.350 0.006 0.000 0.263 22 E C -0.682 175.679 176.600 -0.399 0.000 1.073 22 E CA -0.407 55.914 56.400 -0.132 0.000 0.894 22 E CB 0.852 30.514 29.700 -0.063 0.000 1.008 22 E HN 0.497 nan 8.360 nan 0.000 0.420 23 Y N -0.872 119.406 120.300 -0.037 0.000 2.545 23 Y HA 0.420 4.974 4.550 0.006 0.000 0.348 23 Y C 0.645 176.417 175.900 -0.214 0.000 1.002 23 Y CA -0.981 57.047 58.100 -0.119 0.000 1.039 23 Y CB 1.994 40.395 38.460 -0.097 0.000 1.271 23 Y HN 0.580 nan 8.280 nan 0.000 0.467 24 G N 0.944 109.491 108.800 -0.421 0.000 2.444 24 G HA2 0.419 4.383 3.960 0.006 0.000 0.268 24 G HA3 0.419 4.383 3.960 0.006 0.000 0.268 24 G C -1.624 172.849 174.900 -0.712 0.000 1.203 24 G CA -0.193 44.461 45.100 -0.744 0.000 0.835 24 G HN 0.624 nan 8.290 nan 0.000 0.543 25 Y N -0.885 119.215 120.300 -0.333 0.000 2.534 25 Y HA 0.743 5.292 4.550 -0.002 0.000 0.345 25 Y C -0.979 174.938 175.900 0.029 0.000 1.031 25 Y CA -1.795 56.220 58.100 -0.141 0.000 1.022 25 Y CB 1.580 39.982 38.460 -0.096 0.000 1.292 25 Y HN 0.387 nan 8.280 nan 0.000 0.459 26 I N 3.920 124.649 120.570 0.264 0.000 2.439 26 I HA 0.422 4.596 4.170 0.006 0.000 0.285 26 I C -1.095 175.139 176.117 0.195 0.000 1.021 26 I CA -1.122 60.287 61.300 0.181 0.000 1.091 26 I CB 1.919 40.004 38.000 0.142 0.000 1.242 26 I HN 0.496 nan 8.210 nan 0.000 0.439 27 V N 5.215 125.245 119.914 0.194 0.000 2.407 27 V HA 0.449 4.573 4.120 0.006 0.000 0.278 27 V C 0.566 176.703 176.094 0.072 0.000 1.037 27 V CA -0.338 62.041 62.300 0.132 0.000 0.900 27 V CB 1.485 33.393 31.823 0.142 0.000 0.983 27 V HN 0.871 nan 8.190 nan 0.000 0.459 28 T N -0.085 114.496 114.554 0.045 0.000 2.870 28 T HA 0.375 4.729 4.350 0.006 0.000 0.277 28 T C 0.344 175.053 174.700 0.016 0.000 1.000 28 T CA -0.352 61.764 62.100 0.026 0.000 0.982 28 T CB 1.663 70.541 68.868 0.017 0.000 1.249 28 T HN 0.665 nan 8.240 nan 0.000 0.589 29 D N -0.441 119.964 120.400 0.009 0.000 2.370 29 D HA 0.072 4.716 4.640 0.006 0.000 0.230 29 D C -0.003 176.298 176.300 0.001 0.000 1.143 29 D CA -0.291 53.712 54.000 0.004 0.000 0.834 29 D CB -0.036 40.765 40.800 0.003 0.000 0.944 29 D HN 0.321 nan 8.370 nan 0.000 0.504 30 Q N 0.777 120.578 119.800 0.001 0.000 2.230 30 Q HA 0.329 4.673 4.340 0.006 0.000 0.248 30 Q C -0.374 175.623 176.000 -0.005 0.000 0.915 30 Q CA -0.206 55.596 55.803 -0.002 0.000 0.900 30 Q CB 2.341 31.078 28.738 -0.002 0.000 1.229 30 Q HN 0.203 nan 8.270 nan 0.000 0.439 31 K N 2.907 123.303 120.400 -0.006 0.000 2.756 31 K HA 0.314 4.637 4.320 0.006 0.000 0.218 31 K C -2.325 174.270 176.600 -0.008 0.000 1.057 31 K CA -1.090 55.192 56.287 -0.008 0.000 1.056 31 K CB 0.875 33.370 32.500 -0.008 0.000 1.235 31 K HN 0.462 nan 8.250 nan 0.000 0.547 32 P HA 0.230 nan 4.420 nan 0.000 0.280 32 P C -0.846 176.450 177.300 -0.007 0.000 1.272 32 P CA -0.911 62.183 63.100 -0.009 0.000 0.819 32 P CB 0.814 32.508 31.700 -0.011 0.000 1.122 33 L N 1.132 122.352 121.223 -0.006 0.000 2.410 33 L HA 0.219 4.563 4.340 0.006 0.000 0.273 33 L C 0.518 177.386 176.870 -0.004 0.000 1.144 33 L CA 0.196 55.034 54.840 -0.003 0.000 0.863 33 L CB -0.019 42.041 42.059 0.001 0.000 1.140 33 L HN 0.579 nan 8.230 nan 0.000 0.463 34 S N 4.601 120.298 115.700 -0.005 0.000 2.565 34 S HA 0.117 4.591 4.470 0.006 0.000 0.276 34 S C 1.096 175.694 174.600 -0.005 0.000 1.326 34 S CA -0.439 57.758 58.200 -0.005 0.000 1.045 34 S CB 0.782 63.979 63.200 -0.006 0.000 0.918 34 S HN 0.794 nan 8.310 nan 0.000 0.505 35 L N 4.128 125.349 121.223 -0.003 0.000 2.042 35 L HA 0.039 4.383 4.340 0.006 0.000 0.210 35 L C 2.630 179.497 176.870 -0.006 0.000 1.076 35 L CA 2.550 57.389 54.840 -0.001 0.000 0.749 35 L CB -1.543 40.517 42.059 0.002 0.000 0.893 35 L HN 0.971 nan 8.230 nan 0.000 0.432 36 A N -0.627 122.190 122.820 -0.006 0.000 1.908 36 A HA -0.138 4.186 4.320 0.006 0.000 0.218 36 A C 2.447 180.021 177.584 -0.015 0.000 1.181 36 A CA 1.965 53.997 52.037 -0.009 0.000 0.627 36 A CB -1.196 17.800 19.000 -0.006 0.000 0.818 36 A HN 0.576 nan 8.150 nan 0.000 0.445 37 A N -0.552 122.259 122.820 -0.015 0.000 1.930 37 A HA 0.151 4.475 4.320 0.006 0.000 0.217 37 A C 2.416 179.982 177.584 -0.030 0.000 1.175 37 A CA 1.873 53.898 52.037 -0.020 0.000 0.627 37 A CB -1.385 17.606 19.000 -0.015 0.000 0.815 37 A HN 0.733 nan 8.150 nan 0.000 0.443 38 G N -0.061 108.724 108.800 -0.026 0.000 2.446 38 G HA2 -0.182 3.782 3.960 0.006 0.000 0.217 38 G HA3 -0.182 3.782 3.960 0.006 0.000 0.217 38 G C 1.600 176.454 174.900 -0.075 0.000 1.168 38 G CA 2.027 47.105 45.100 -0.037 0.000 0.771 38 G HN 1.073 nan 8.290 nan 0.000 0.551 39 V N -1.074 118.805 119.914 -0.059 0.000 2.871 39 V HA 0.166 4.290 4.120 0.006 0.000 0.256 39 V C 2.336 178.386 176.094 -0.074 0.000 1.082 39 V CA 2.178 64.432 62.300 -0.076 0.000 1.105 39 V CB -0.357 31.446 31.823 -0.033 0.000 0.713 39 V HN 0.349 nan 8.190 nan 0.000 0.473 40 K N 0.248 120.615 120.400 -0.055 0.000 2.097 40 K HA -0.021 4.303 4.320 0.006 0.000 0.205 40 K C 2.107 178.665 176.600 -0.070 0.000 1.050 40 K CA 1.670 57.928 56.287 -0.048 0.000 0.938 40 K CB -0.281 32.200 32.500 -0.033 0.000 0.718 40 K HN 0.558 nan 8.250 nan 0.000 0.442 41 L N 0.917 122.085 121.223 -0.091 0.000 2.012 41 L HA -0.232 4.112 4.340 0.006 0.000 0.210 41 L C 2.347 179.105 176.870 -0.186 0.000 1.073 41 L CA 1.232 56.001 54.840 -0.118 0.000 0.748 41 L CB -0.424 41.565 42.059 -0.117 0.000 0.891 41 L HN 0.244 nan 8.230 nan 0.000 0.431 42 L N -0.720 120.334 121.223 -0.281 0.000 2.083 42 L HA -0.209 4.135 4.340 0.006 0.000 0.209 42 L C 2.577 179.368 176.870 -0.132 0.000 1.083 42 L CA 0.888 55.455 54.840 -0.454 0.000 0.752 42 L CB -0.434 41.229 42.059 -0.660 0.000 0.899 42 L HN 0.247 nan 8.230 nan 0.000 0.433 43 E N 0.964 121.127 120.200 -0.062 0.000 2.051 43 E HA -0.195 4.159 4.350 0.006 0.000 0.192 43 E C 2.055 178.659 176.600 0.006 0.000 0.991 43 E CA 1.450 57.853 56.400 0.004 0.000 0.799 43 E CB -0.160 29.536 29.700 -0.006 0.000 0.748 43 E HN 0.414 nan 8.360 nan 0.000 0.449 44 I N -0.025 120.532 120.570 -0.021 0.000 2.315 44 I HA -0.193 3.981 4.170 0.006 0.000 0.248 44 I C 2.199 178.323 176.117 0.010 0.000 1.117 44 I CA 0.422 61.714 61.300 -0.014 0.000 1.404 44 I CB -0.219 37.762 38.000 -0.032 0.000 1.071 44 I HN 0.181 nan 8.210 nan 0.000 0.419 45 L N 1.233 122.456 121.223 0.001 0.000 2.056 45 L HA -0.114 4.230 4.340 0.006 0.000 0.207 45 L C 2.582 179.543 176.870 0.151 0.000 1.078 45 L CA 2.080 56.958 54.840 0.062 0.000 0.749 45 L CB -0.828 41.219 42.059 -0.020 0.000 0.901 45 L HN 0.190 nan 8.230 nan 0.000 0.433 46 A N -0.764 122.168 122.820 0.188 0.000 1.908 46 A HA -0.243 4.081 4.320 0.006 0.000 0.218 46 A C 2.161 179.741 177.584 -0.007 0.000 1.181 46 A CA 1.897 54.021 52.037 0.145 0.000 0.627 46 A CB -0.666 18.440 19.000 0.176 0.000 0.818 46 A HN 0.613 nan 8.150 nan 0.000 0.445 47 E N -1.524 118.664 120.200 -0.020 0.000 2.077 47 E HA -0.256 4.098 4.350 0.006 0.000 0.193 47 E C 1.962 178.403 176.600 -0.266 0.000 0.989 47 E CA 1.482 57.814 56.400 -0.114 0.000 0.800 47 E CB -0.299 29.370 29.700 -0.052 0.000 0.746 47 E HN 0.903 nan 8.360 nan 0.000 0.452 48 H N 0.430 119.377 119.070 -0.205 0.000 2.389 48 H HA -0.077 4.484 4.556 0.008 0.000 0.299 48 H C 1.865 177.051 175.328 -0.236 0.000 1.081 48 H CA 1.746 57.671 56.048 -0.205 0.000 1.345 48 H CB 0.119 29.835 29.762 -0.078 0.000 1.393 48 H HN 0.099 nan 8.280 nan 0.000 0.520 49 V N -2.737 117.025 119.914 -0.255 0.000 3.649 49 V HA 0.128 4.252 4.120 0.006 0.000 0.275 49 V C -0.021 176.024 176.094 -0.081 0.000 1.281 49 V CA 0.459 62.650 62.300 -0.182 0.000 1.143 49 V CB -0.759 31.058 31.823 -0.011 0.000 0.892 49 V HN 0.615 nan 8.190 nan 0.000 0.441 50 H N -0.436 118.590 119.070 -0.073 0.000 2.819 50 H HA -0.138 4.422 4.556 0.007 0.000 0.323 50 H C -0.155 175.136 175.328 -0.062 0.000 1.243 50 H CA 1.263 57.276 56.048 -0.059 0.000 1.163 50 H CB -1.171 28.550 29.762 -0.068 0.000 1.493 50 H HN 0.689 nan 8.280 nan 0.000 0.434 51 M N 0.222 119.805 119.600 -0.029 0.000 2.572 51 M HA 0.370 4.853 4.480 0.006 0.000 0.299 51 M C 0.035 176.291 176.300 -0.074 0.000 1.205 51 M CA -0.632 54.625 55.300 -0.073 0.000 0.876 51 M CB 2.282 34.785 32.600 -0.163 0.000 1.728 51 M HN 0.157 nan 8.290 nan 0.000 0.458 52 S N 0.766 116.421 115.700 -0.075 0.000 2.549 52 S HA 0.095 4.568 4.470 0.006 0.000 0.283 52 S C 1.132 175.690 174.600 -0.070 0.000 1.320 52 S CA 0.263 58.433 58.200 -0.050 0.000 1.058 52 S CB 0.666 63.842 63.200 -0.039 0.000 0.882 52 S HN 0.794 nan 8.310 nan 0.000 0.498 53 S N 3.751 119.461 115.700 0.017 0.000 2.474 53 S HA 0.001 4.474 4.470 0.006 0.000 0.235 53 S C 1.911 176.576 174.600 0.108 0.000 0.997 53 S CA 0.790 59.070 58.200 0.134 0.000 0.949 53 S CB -0.847 62.450 63.200 0.162 0.000 0.766 53 S HN 0.932 nan 8.310 nan 0.000 0.517 54 G N 1.036 109.855 108.800 0.032 0.000 2.535 54 G HA2 -0.066 3.898 3.960 0.006 0.000 0.218 54 G HA3 -0.066 3.898 3.960 0.006 0.000 0.218 54 G C 1.351 176.248 174.900 -0.005 0.000 1.122 54 G CA 0.706 45.823 45.100 0.028 0.000 0.769 54 G HN 0.591 nan 8.290 nan 0.000 0.549 55 S N 0.026 115.665 115.700 -0.101 0.000 2.522 55 S HA 0.192 4.666 4.470 0.006 0.000 0.227 55 S C 0.161 174.640 174.600 -0.202 0.000 0.986 55 S CA -0.089 58.004 58.200 -0.178 0.000 0.929 55 S CB -0.114 62.919 63.200 -0.278 0.000 0.769 55 S HN 0.237 nan 8.310 nan 0.000 0.529 56 F N 2.466 122.410 119.950 -0.010 0.000 2.421 56 F HA 0.459 4.991 4.527 0.008 0.000 0.358 56 F C 0.376 176.212 175.800 0.060 0.000 1.115 56 F CA -1.386 56.616 58.000 0.003 0.000 1.160 56 F CB 0.162 39.083 39.000 -0.132 0.000 1.123 56 F HN 0.028 nan 8.300 nan 0.000 0.508 57 I N -0.289 120.464 120.570 0.304 0.000 3.108 57 I HA 0.551 4.725 4.170 0.006 0.000 0.312 57 I C -0.217 176.056 176.117 0.260 0.000 1.095 57 I CA -1.284 60.145 61.300 0.215 0.000 1.000 57 I CB 1.860 39.943 38.000 0.138 0.000 1.229 57 I HN 0.449 nan 8.210 nan 0.000 0.454 58 N N 1.464 120.286 118.700 0.204 0.000 2.738 58 N HA -0.156 4.587 4.740 0.006 0.000 0.249 58 N C -0.751 174.906 175.510 0.246 0.000 1.047 58 N CA 0.751 53.938 53.050 0.229 0.000 0.707 58 N CB -1.413 37.261 38.487 0.311 0.000 0.937 58 N HN 0.598 nan 8.380 nan 0.000 0.545 59 I N 0.500 121.187 120.570 0.196 0.000 2.441 59 I HA 0.159 4.332 4.170 0.006 0.000 0.287 59 I C 0.531 176.705 176.117 0.096 0.000 1.049 59 I CA 0.221 61.629 61.300 0.181 0.000 1.381 59 I CB 1.059 39.146 38.000 0.145 0.000 1.409 59 I HN 0.003 nan 8.210 nan 0.000 0.523 60 S N 4.584 120.325 115.700 0.068 0.000 2.546 60 S HA 0.527 5.001 4.470 0.006 0.000 0.274 60 S C -0.674 173.935 174.600 0.014 0.000 1.121 60 S CA -0.805 57.403 58.200 0.013 0.000 0.887 60 S CB 2.228 65.401 63.200 -0.046 0.000 1.094 60 S HN 0.450 nan 8.310 nan 0.000 0.474 61 V N 0.139 120.055 119.914 0.003 0.000 2.398 61 V HA 0.889 5.013 4.120 0.006 0.000 0.286 61 V C -0.752 175.330 176.094 -0.021 0.000 1.026 61 V CA -0.590 61.710 62.300 0.000 0.000 0.868 61 V CB 1.034 32.859 31.823 0.004 0.000 0.982 61 V HN 0.577 nan 8.190 nan 0.000 0.443 62 V N 5.754 125.649 119.914 -0.032 0.000 2.447 62 V HA 0.818 4.941 4.120 0.006 0.000 0.292 62 V C 1.142 177.209 176.094 -0.044 0.000 1.021 62 V CA 0.523 62.793 62.300 -0.049 0.000 0.850 62 V CB 0.351 32.126 31.823 -0.080 0.000 1.005 62 V HN 1.637 nan 8.190 nan 0.000 0.426 63 G N 7.401 116.180 108.800 -0.036 0.000 2.660 63 G HA2 -0.237 3.727 3.960 0.006 0.000 0.321 63 G HA3 -0.237 3.727 3.960 0.006 0.000 0.321 63 G C -0.963 173.924 174.900 -0.021 0.000 1.246 63 G CA 0.635 45.717 45.100 -0.030 0.000 1.000 63 G HN 0.620 nan 8.290 nan 0.000 0.550 64 P HA 0.431 nan 4.420 nan 0.000 0.255 64 P C 0.322 177.625 177.300 0.005 0.000 1.248 64 P CA 1.440 64.536 63.100 -0.007 0.000 0.807 64 P CB 0.185 31.881 31.700 -0.006 0.000 1.150 65 A N 0.634 123.452 122.820 -0.004 0.000 2.324 65 A HA 0.567 4.890 4.320 0.006 0.000 0.330 65 A C -0.753 176.855 177.584 0.039 0.000 1.165 65 A CA -0.678 51.373 52.037 0.022 0.000 0.813 65 A CB 0.494 19.476 19.000 -0.030 0.000 1.197 65 A HN 0.145 nan 8.150 nan 0.000 0.484 66 L N 2.762 124.042 121.223 0.095 0.000 2.275 66 L HA 0.705 5.048 4.340 0.006 0.000 0.288 66 L C 0.334 177.322 176.870 0.197 0.000 1.046 66 L CA 0.411 55.329 54.840 0.130 0.000 0.805 66 L CB 1.409 43.550 42.059 0.136 0.000 1.193 66 L HN 0.812 nan 8.230 nan 0.000 0.426 67 T N 1.978 116.625 114.554 0.154 0.000 2.908 67 T HA 0.878 5.231 4.350 0.006 0.000 0.290 67 T C -0.602 174.231 174.700 0.221 0.000 1.034 67 T CA -0.551 61.588 62.100 0.066 0.000 1.010 67 T CB 1.509 70.322 68.868 -0.092 0.000 1.068 67 T HN 0.646 nan 8.240 nan 0.000 0.481 68 F N -1.748 118.352 119.950 0.250 0.000 2.770 68 F HA 0.769 5.299 4.527 0.005 0.000 0.313 68 F C -1.015 175.000 175.800 0.360 0.000 1.154 68 F CA -1.481 56.691 58.000 0.287 0.000 0.923 68 F CB 1.155 40.258 39.000 0.171 0.000 1.301 68 F HN 0.698 nan 8.300 nan 0.000 0.449 69 R N 0.750 121.543 120.500 0.487 0.000 2.943 69 R HA 0.849 5.193 4.340 0.006 0.000 0.246 69 R C -1.435 175.100 176.300 0.393 0.000 1.201 69 R CA -1.286 54.970 56.100 0.262 0.000 1.056 69 R CB 2.419 32.737 30.300 0.031 0.000 1.243 69 R HN 0.703 nan 8.270 nan 0.000 0.498 70 I N 0.875 121.571 120.570 0.209 0.000 2.498 70 I HA 0.380 4.554 4.170 0.006 0.000 0.290 70 I C 0.083 176.215 176.117 0.025 0.000 1.032 70 I CA -0.830 60.539 61.300 0.114 0.000 1.073 70 I CB 2.101 40.149 38.000 0.079 0.000 1.251 70 I HN 0.379 nan 8.210 nan 0.000 0.426 71 R N 3.117 123.607 120.500 -0.016 0.000 2.615 71 R HA 0.350 4.694 4.340 0.006 0.000 0.270 71 R C 0.252 176.527 176.300 -0.042 0.000 1.081 71 R CA -0.151 55.935 56.100 -0.023 0.000 1.154 71 R CB 0.497 30.780 30.300 -0.028 0.000 1.063 71 R HN 0.827 nan 8.270 nan 0.000 0.519 72 H N 2.431 121.483 119.070 -0.030 0.000 3.064 72 H HA 0.050 4.610 4.556 0.006 0.000 0.329 72 H C -0.188 175.113 175.328 -0.044 0.000 1.020 72 H CA 0.626 56.655 56.048 -0.032 0.000 1.402 72 H CB -0.275 29.474 29.762 -0.022 0.000 1.379 72 H HN 0.749 nan 8.280 nan 0.000 0.594 73 N N 1.388 120.060 118.700 -0.047 0.000 2.329 73 N HA 0.086 4.830 4.740 0.006 0.000 0.282 73 N C -0.179 175.307 175.510 -0.039 0.000 1.198 73 N CA -0.701 52.317 53.050 -0.054 0.000 0.790 73 N CB 1.740 40.177 38.487 -0.083 0.000 1.579 73 N HN 0.567 nan 8.380 nan 0.000 0.475 74 E N 0.711 120.890 120.200 -0.035 0.000 2.153 74 E HA -0.162 4.192 4.350 0.006 0.000 0.194 74 E C 0.873 177.459 176.600 -0.025 0.000 0.988 74 E CA 1.556 57.940 56.400 -0.027 0.000 0.811 74 E CB 0.014 29.700 29.700 -0.025 0.000 0.746 74 E HN 0.652 nan 8.360 nan 0.000 0.466 75 Q N 0.280 120.064 119.800 -0.026 0.000 2.403 75 Q HA 0.007 4.351 4.340 0.006 0.000 0.203 75 Q C -0.043 175.946 176.000 -0.018 0.000 0.932 75 Q CA -0.049 55.742 55.803 -0.021 0.000 0.945 75 Q CB -0.010 28.717 28.738 -0.017 0.000 1.045 75 Q HN 0.124 nan 8.270 nan 0.000 0.511 76 N N 0.627 119.314 118.700 -0.021 0.000 2.738 76 N HA -0.172 4.571 4.740 0.006 0.000 0.249 76 N C -1.460 174.044 175.510 -0.010 0.000 1.047 76 N CA 0.307 53.347 53.050 -0.016 0.000 0.707 76 N CB -1.245 37.235 38.487 -0.012 0.000 0.937 76 N HN 0.234 nan 8.380 nan 0.000 0.545 77 L N 0.833 122.046 121.223 -0.016 0.000 2.313 77 L HA 0.291 4.635 4.340 0.006 0.000 0.282 77 L C 1.194 178.070 176.870 0.010 0.000 1.092 77 L CA -0.314 54.525 54.840 -0.002 0.000 0.831 77 L CB 0.939 42.989 42.059 -0.014 0.000 1.159 77 L HN 0.427 nan 8.230 nan 0.000 0.442 78 S N 3.035 118.752 115.700 0.029 0.000 2.707 78 S HA 0.415 4.889 4.470 0.006 0.000 0.276 78 S C 1.157 175.806 174.600 0.081 0.000 1.179 78 S CA -0.893 57.330 58.200 0.038 0.000 0.992 78 S CB 1.101 64.315 63.200 0.024 0.000 1.030 78 S HN 0.557 nan 8.310 nan 0.000 0.554 79 L N 0.561 121.832 121.223 0.079 0.000 2.042 79 L HA -0.101 4.243 4.340 0.006 0.000 0.210 79 L C 3.081 179.997 176.870 0.078 0.000 1.076 79 L CA 1.680 56.584 54.840 0.108 0.000 0.749 79 L CB -1.148 40.926 42.059 0.026 0.000 0.893 79 L HN 0.929 nan 8.230 nan 0.000 0.432 80 A N -0.097 122.745 122.820 0.037 0.000 1.877 80 A HA -0.239 4.085 4.320 0.006 0.000 0.216 80 A C 1.962 179.573 177.584 0.045 0.000 1.186 80 A CA 1.988 54.039 52.037 0.023 0.000 0.620 80 A CB -0.550 18.457 19.000 0.011 0.000 0.822 80 A HN 0.366 nan 8.150 nan 0.000 0.443 81 D N -0.151 120.283 120.400 0.057 0.000 2.092 81 D HA -0.158 4.486 4.640 0.006 0.000 0.193 81 D C 2.265 178.626 176.300 0.100 0.000 0.994 81 D CA 2.308 56.347 54.000 0.066 0.000 0.828 81 D CB -0.644 40.189 40.800 0.055 0.000 0.963 81 D HN 0.470 nan 8.370 nan 0.000 0.450 82 V N -0.235 119.767 119.914 0.147 0.000 2.548 82 V HA -0.139 3.985 4.120 0.006 0.000 0.249 82 V C 2.418 178.629 176.094 0.194 0.000 1.055 82 V CA 2.144 64.569 62.300 0.209 0.000 1.065 82 V CB -1.342 30.683 31.823 0.337 0.000 0.681 82 V HN 0.200 nan 8.190 nan 0.000 0.462 83 T N -1.902 112.753 114.554 0.168 0.000 2.857 83 T HA -0.190 4.164 4.350 0.006 0.000 0.266 83 T C 1.950 176.674 174.700 0.040 0.000 1.048 83 T CA 1.651 63.807 62.100 0.093 0.000 1.139 83 T CB -0.512 68.351 68.868 -0.008 0.000 0.874 83 T HN 0.577 nan 8.240 nan 0.000 0.455 84 Q N 0.389 120.215 119.800 0.043 0.000 2.050 84 Q HA -0.103 4.241 4.340 0.006 0.000 0.202 84 Q C 2.795 178.825 176.000 0.049 0.000 0.980 84 Q CA 1.379 57.202 55.803 0.034 0.000 0.840 84 Q CB -0.150 28.610 28.738 0.036 0.000 0.898 84 Q HN 0.473 nan 8.270 nan 0.000 0.424 85 Q N -0.099 119.752 119.800 0.085 0.000 2.119 85 Q HA -0.104 4.240 4.340 0.006 0.000 0.201 85 Q C 2.106 178.128 176.000 0.038 0.000 0.972 85 Q CA 1.408 57.278 55.803 0.113 0.000 0.847 85 Q CB -0.396 28.474 28.738 0.219 0.000 0.903 85 Q HN 0.390 nan 8.270 nan 0.000 0.433 86 A N 0.859 123.704 122.820 0.042 0.000 1.908 86 A HA -0.123 4.201 4.320 0.006 0.000 0.218 86 A C 2.352 179.921 177.584 -0.025 0.000 1.181 86 A CA 1.895 53.930 52.037 -0.004 0.000 0.627 86 A CB -1.107 17.905 19.000 0.021 0.000 0.818 86 A HN 0.454 nan 8.150 nan 0.000 0.445 87 G N -0.204 108.590 108.800 -0.009 0.000 2.418 87 G HA2 -0.166 3.797 3.960 0.006 0.000 0.217 87 G HA3 -0.166 3.797 3.960 0.006 0.000 0.217 87 G C 1.552 176.437 174.900 -0.025 0.000 1.158 87 G CA 1.041 46.132 45.100 -0.014 0.000 0.771 87 G HN 0.445 nan 8.290 nan 0.000 0.545 88 L N 0.550 121.758 121.223 -0.024 0.000 2.046 88 L HA -0.040 4.304 4.340 0.006 0.000 0.208 88 L C 2.432 179.253 176.870 -0.083 0.000 1.077 88 L CA 1.033 55.854 54.840 -0.032 0.000 0.747 88 L CB -0.319 41.740 42.059 0.001 0.000 0.896 88 L HN 0.281 nan 8.230 nan 0.000 0.432 89 V N -2.834 116.989 119.914 -0.153 0.000 3.249 89 V HA 0.070 4.194 4.120 0.006 0.000 0.338 89 V C 1.844 177.860 176.094 -0.130 0.000 1.363 89 V CA -0.156 62.021 62.300 -0.206 0.000 1.205 89 V CB -0.578 30.973 31.823 -0.454 0.000 1.164 89 V HN 0.444 nan 8.190 nan 0.000 0.458 90 K N 0.346 120.698 120.400 -0.081 0.000 2.103 90 K HA -0.120 4.204 4.320 0.006 0.000 0.207 90 K C 1.897 178.468 176.600 -0.048 0.000 1.048 90 K CA 2.007 58.261 56.287 -0.056 0.000 0.930 90 K CB -0.608 31.872 32.500 -0.033 0.000 0.716 90 K HN 0.441 nan 8.250 nan 0.000 0.444 91 S N 1.306 116.979 115.700 -0.046 0.000 2.382 91 S HA -0.177 4.297 4.470 0.006 0.000 0.228 91 S C 1.910 176.486 174.600 -0.039 0.000 1.027 91 S CA 1.479 59.658 58.200 -0.035 0.000 0.991 91 S CB -0.191 62.992 63.200 -0.029 0.000 0.823 91 S HN 0.525 nan 8.310 nan 0.000 0.469 92 E N 1.162 121.329 120.200 -0.055 0.000 2.051 92 E HA -0.144 4.210 4.350 0.006 0.000 0.192 92 E C 1.971 178.540 176.600 -0.051 0.000 0.991 92 E CA 0.974 57.341 56.400 -0.054 0.000 0.799 92 E CB -0.190 29.463 29.700 -0.077 0.000 0.748 92 E HN 0.423 nan 8.360 nan 0.000 0.449 93 L N 0.620 121.806 121.223 -0.062 0.000 2.012 93 L HA -0.219 4.124 4.340 0.006 0.000 0.210 93 L C 2.535 179.382 176.870 -0.039 0.000 1.073 93 L CA 1.708 56.515 54.840 -0.055 0.000 0.748 93 L CB -0.479 41.543 42.059 -0.062 0.000 0.891 93 L HN 0.197 nan 8.230 nan 0.000 0.431 94 E N 0.192 120.372 120.200 -0.033 0.000 2.051 94 E HA -0.211 4.142 4.350 0.006 0.000 0.192 94 E C 2.312 178.899 176.600 -0.021 0.000 0.991 94 E CA 1.127 57.512 56.400 -0.024 0.000 0.799 94 E CB -0.263 29.425 29.700 -0.020 0.000 0.748 94 E HN 0.488 nan 8.360 nan 0.000 0.449 95 A N 1.110 123.917 122.820 -0.021 0.000 1.986 95 A HA -0.275 4.049 4.320 0.006 0.000 0.220 95 A C 1.930 179.504 177.584 -0.016 0.000 1.171 95 A CA 1.634 53.661 52.037 -0.017 0.000 0.640 95 A CB -0.355 18.635 19.000 -0.017 0.000 0.811 95 A HN 0.230 nan 8.150 nan 0.000 0.451 96 Q N -1.565 118.223 119.800 -0.020 0.000 2.384 96 Q HA 0.020 4.364 4.340 0.006 0.000 0.207 96 Q C 1.392 177.381 176.000 -0.018 0.000 0.904 96 Q CA 1.098 56.891 55.803 -0.018 0.000 0.933 96 Q CB 0.321 29.047 28.738 -0.020 0.000 1.077 96 Q HN 0.808 nan 8.270 nan 0.000 0.522 97 T N -4.499 110.044 114.554 -0.020 0.000 3.040 97 T HA 0.309 4.663 4.350 0.006 0.000 0.266 97 T C 1.118 175.809 174.700 -0.015 0.000 1.005 97 T CA 0.202 62.291 62.100 -0.019 0.000 0.906 97 T CB 0.817 69.670 68.868 -0.026 0.000 1.082 97 T HN 0.245 nan 8.240 nan 0.000 0.531 98 G N 1.955 110.747 108.800 -0.013 0.000 2.314 98 G HA2 0.005 3.969 3.960 0.006 0.000 0.292 98 G HA3 0.005 3.969 3.960 0.006 0.000 0.292 98 G C -0.305 174.590 174.900 -0.009 0.000 1.059 98 G CA 0.477 45.571 45.100 -0.010 0.000 0.982 98 G HN 1.232 nan 8.290 nan 0.000 0.505 99 L N -4.760 116.457 121.223 -0.010 0.000 2.720 99 L HA 0.920 5.264 4.340 0.006 0.000 0.261 99 L C -0.723 176.143 176.870 -0.007 0.000 1.046 99 L CA -1.504 53.331 54.840 -0.007 0.000 0.886 99 L CB 1.150 43.205 42.059 -0.007 0.000 1.493 99 L HN -0.007 nan 8.230 nan 0.000 0.407 100 Q N 1.113 120.911 119.800 -0.003 0.000 2.309 100 Q HA 0.653 4.997 4.340 0.006 0.000 0.264 100 Q C -1.120 174.881 176.000 0.003 0.000 1.008 100 Q CA -0.371 55.431 55.803 -0.002 0.000 0.853 100 Q CB 2.791 31.529 28.738 -0.000 0.000 1.314 100 Q HN 0.716 nan 8.270 nan 0.000 0.448 101 I N 3.279 123.850 120.570 0.002 0.000 2.321 101 I HA 0.147 4.321 4.170 0.006 0.000 0.291 101 I C 1.003 177.129 176.117 0.015 0.000 0.998 101 I CA -0.083 61.224 61.300 0.011 0.000 1.227 101 I CB 0.911 38.913 38.000 0.003 0.000 1.368 101 I HN 0.463 nan 8.210 nan 0.000 0.466 102 L N 5.092 126.332 121.223 0.028 0.000 2.500 102 L HA 0.273 4.616 4.340 0.006 0.000 0.219 102 L C 0.306 177.200 176.870 0.041 0.000 1.057 102 L CA 0.355 55.213 54.840 0.030 0.000 0.854 102 L CB 0.096 42.173 42.059 0.029 0.000 1.078 102 L HN 0.611 nan 8.230 nan 0.000 0.480 103 Q N -0.311 119.527 119.800 0.063 0.000 2.418 103 Q HA 0.456 4.800 4.340 0.006 0.000 0.282 103 Q C -0.983 175.051 176.000 0.057 0.000 1.044 103 Q CA -0.510 55.339 55.803 0.077 0.000 0.813 103 Q CB 2.759 31.584 28.738 0.145 0.000 1.428 103 Q HN 0.066 nan 8.270 nan 0.000 0.402 104 T N -1.886 112.654 114.554 -0.024 0.000 2.912 104 T HA 0.938 5.292 4.350 0.006 0.000 0.299 104 T C -0.125 174.370 174.700 -0.342 0.000 1.052 104 T CA -0.186 61.819 62.100 -0.157 0.000 0.996 104 T CB 2.027 70.850 68.868 -0.076 0.000 1.070 104 T HN 0.853 nan 8.240 nan 0.000 0.465 105 G N 0.453 108.784 108.800 -0.781 0.000 2.427 105 G HA2 0.562 4.526 3.960 0.006 0.000 0.306 105 G HA3 0.562 4.526 3.960 0.006 0.000 0.306 105 G C -1.998 172.396 174.900 -0.844 0.000 1.280 105 G CA -0.398 44.261 45.100 -0.737 0.000 0.837 105 G HN 1.065 nan 8.290 nan 0.000 0.482 106 V N -0.157 119.553 119.914 -0.341 0.000 2.709 106 V HA 0.963 5.087 4.120 0.006 0.000 0.308 106 V C 0.551 176.772 176.094 0.211 0.000 1.062 106 V CA 0.445 62.705 62.300 -0.066 0.000 0.901 106 V CB 1.381 33.174 31.823 -0.050 0.000 1.003 106 V HN 1.951 nan 8.190 nan 0.000 0.425 107 G N 1.910 110.875 108.800 0.276 0.000 2.495 107 G HA2 0.641 4.605 3.960 0.006 0.000 0.294 107 G HA3 0.641 4.605 3.960 0.006 0.000 0.294 107 G C -0.827 174.187 174.900 0.190 0.000 1.397 107 G CA 0.171 45.403 45.100 0.219 0.000 0.790 107 G HN 0.921 nan 8.290 nan 0.000 0.486 108 Q N -0.846 119.028 119.800 0.123 0.000 2.492 108 Q HA 0.677 5.021 4.340 0.006 0.000 0.238 108 Q C 0.653 176.686 176.000 0.055 0.000 1.045 108 Q CA 0.952 56.833 55.803 0.130 0.000 0.934 108 Q CB 0.401 29.178 28.738 0.066 0.000 1.276 108 Q HN 1.258 nan 8.270 nan 0.000 0.521 109 R N 0.000 120.504 120.500 0.007 0.000 2.786 109 R HA 0.000 4.344 4.340 0.006 0.000 0.208 109 R CA 0.000 56.006 56.100 -0.157 0.000 0.921 109 R CB 0.000 30.064 30.300 -0.394 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535