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 1h4x_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFQLEMVTRE TVVIRLFGEL DHHAVEQIRA KISTAIFQGA VTTIIWNFER DATA SEQUENCE LSFMDXSGVG LVLGRMRELE AVAGRTILLN PSPTMRKVFQ FSGLGPWMMD DATA SEQUENCE ATEEEAIDRV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.794 177.584 0.350 0.000 1.274 2 A CA 0.000 52.124 52.037 0.145 0.000 0.836 2 A CB 0.000 19.036 19.000 0.060 0.000 0.831 3 F N -1.194 118.868 119.950 0.188 0.000 2.665 3 F HA 0.791 5.314 4.527 -0.007 0.000 0.308 3 F C -0.976 174.916 175.800 0.153 0.000 1.112 3 F CA -0.656 57.456 58.000 0.187 0.000 0.972 3 F CB 1.265 40.304 39.000 0.065 0.000 1.295 3 F HN 0.608 nan 8.300 nan 0.000 0.440 4 Q N 2.785 122.801 119.800 0.361 0.000 2.342 4 Q HA 0.649 4.985 4.340 -0.007 0.000 0.267 4 Q C -1.294 174.829 176.000 0.205 0.000 1.038 4 Q CA -0.988 54.938 55.803 0.206 0.000 0.832 4 Q CB 3.077 31.922 28.738 0.179 0.000 1.323 4 Q HN 0.766 nan 8.270 nan 0.000 0.448 5 L N 2.439 123.753 121.223 0.152 0.000 2.360 5 L HA 0.376 4.712 4.340 -0.007 0.000 0.265 5 L C -0.169 176.698 176.870 -0.005 0.000 1.066 5 L CA -0.254 54.612 54.840 0.045 0.000 0.929 5 L CB 0.545 42.642 42.059 0.063 0.000 1.306 5 L HN 0.585 nan 8.230 nan 0.000 0.434 6 E N 3.645 123.829 120.200 -0.028 0.000 2.146 6 E HA 0.253 4.599 4.350 -0.007 0.000 0.282 6 E C -0.322 176.248 176.600 -0.049 0.000 0.989 6 E CA -0.898 55.485 56.400 -0.028 0.000 0.799 6 E CB 1.046 30.737 29.700 -0.015 0.000 1.088 6 E HN 0.360 nan 8.360 nan 0.000 0.397 7 M N 6.210 125.785 119.600 -0.041 0.000 3.011 7 M HA 0.023 4.499 4.480 -0.007 0.000 0.292 7 M C 1.088 177.366 176.300 -0.036 0.000 1.440 7 M CA 0.015 55.288 55.300 -0.044 0.000 1.552 7 M CB -0.194 32.384 32.600 -0.036 0.000 1.187 7 M HN 0.558 nan 8.290 nan 0.000 0.520 8 V N -0.107 119.782 119.914 -0.041 0.000 2.490 8 V HA -0.048 4.068 4.120 -0.007 0.000 0.250 8 V C 1.030 177.109 176.094 -0.025 0.000 1.061 8 V CA 1.423 63.705 62.300 -0.031 0.000 1.064 8 V CB -0.663 31.140 31.823 -0.034 0.000 0.670 8 V HN 0.724 nan 8.190 nan 0.000 0.461 9 T N -1.202 113.335 114.554 -0.029 0.000 2.739 9 T HA 0.348 4.694 4.350 -0.007 0.000 0.303 9 T C -0.725 173.960 174.700 -0.024 0.000 1.389 9 T CA -0.804 61.283 62.100 -0.022 0.000 1.001 9 T CB 1.638 70.494 68.868 -0.019 0.000 1.436 9 T HN 0.586 nan 8.240 nan 0.000 0.500 10 R N 1.728 122.218 120.500 -0.018 0.000 2.614 10 R HA -0.043 4.293 4.340 -0.007 0.000 0.335 10 R C 0.253 176.541 176.300 -0.021 0.000 0.859 10 R CA 1.600 57.690 56.100 -0.017 0.000 1.123 10 R CB -0.552 29.741 30.300 -0.011 0.000 0.887 10 R HN 0.830 nan 8.270 nan 0.000 0.407 11 E N 1.068 121.253 120.200 -0.026 0.000 2.722 11 E HA -0.230 4.117 4.350 -0.007 0.000 0.265 11 E C -0.953 175.623 176.600 -0.040 0.000 1.081 11 E CA 1.262 57.644 56.400 -0.030 0.000 0.781 11 E CB -1.039 28.650 29.700 -0.018 0.000 1.372 11 E HN 0.685 nan 8.360 nan 0.000 0.423 12 T N 0.626 115.152 114.554 -0.047 0.000 2.809 12 T HA 0.476 4.823 4.350 -0.007 0.000 0.284 12 T C -0.690 173.959 174.700 -0.085 0.000 0.992 12 T CA -0.478 61.585 62.100 -0.062 0.000 0.957 12 T CB 2.162 71.002 68.868 -0.046 0.000 0.942 12 T HN 0.070 nan 8.240 nan 0.000 0.439 13 V N 4.954 124.791 119.914 -0.128 0.000 2.448 13 V HA 0.578 4.694 4.120 -0.007 0.000 0.295 13 V C -0.564 175.398 176.094 -0.219 0.000 1.025 13 V CA -0.577 61.628 62.300 -0.160 0.000 0.859 13 V CB 1.550 33.260 31.823 -0.187 0.000 0.988 13 V HN 0.707 nan 8.190 nan 0.000 0.431 14 V N 8.572 128.380 119.914 -0.176 0.000 2.368 14 V HA 0.360 4.476 4.120 -0.007 0.000 0.266 14 V C 0.457 176.406 176.094 -0.242 0.000 1.045 14 V CA -0.222 61.954 62.300 -0.206 0.000 0.899 14 V CB 1.050 32.801 31.823 -0.121 0.000 1.006 14 V HN 0.705 nan 8.190 nan 0.000 0.470 15 I N 5.951 126.271 120.570 -0.416 0.000 2.293 15 I HA 0.254 4.420 4.170 -0.007 0.000 0.299 15 I C 0.853 176.803 176.117 -0.278 0.000 1.153 15 I CA 0.106 61.165 61.300 -0.402 0.000 1.302 15 I CB -0.046 37.463 38.000 -0.819 0.000 1.460 15 I HN 0.501 nan 8.210 nan 0.000 0.552 16 R N 6.617 127.035 120.500 -0.138 0.000 2.234 16 R HA 0.500 4.836 4.340 -0.007 0.000 0.324 16 R C -0.860 175.251 176.300 -0.314 0.000 1.054 16 R CA -0.425 55.543 56.100 -0.221 0.000 0.912 16 R CB 0.659 30.939 30.300 -0.033 0.000 1.030 16 R HN 0.568 nan 8.270 nan 0.000 0.455 17 L N 5.414 126.325 121.223 -0.520 0.000 2.309 17 L HA 0.516 4.852 4.340 -0.007 0.000 0.282 17 L C -0.801 175.628 176.870 -0.736 0.000 1.036 17 L CA -0.601 54.020 54.840 -0.366 0.000 0.806 17 L CB 1.199 43.180 42.059 -0.131 0.000 1.220 17 L HN 0.547 nan 8.230 nan 0.000 0.429 18 F N 0.763 120.753 119.950 0.066 0.000 2.539 18 F HA 0.587 5.110 4.527 -0.007 0.000 0.318 18 F C 0.936 176.736 175.800 0.000 0.000 1.135 18 F CA -0.235 57.783 58.000 0.030 0.000 0.915 18 F CB 1.874 40.880 39.000 0.011 0.000 1.176 18 F HN 0.732 nan 8.300 nan 0.000 0.440 19 G N 2.615 111.501 108.800 0.144 0.000 2.596 19 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.295 19 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.295 19 G C -0.118 174.688 174.900 -0.158 0.000 1.240 19 G CA 0.283 45.400 45.100 0.028 0.000 0.985 19 G HN 0.862 nan 8.290 nan 0.000 0.555 20 E N -0.206 119.827 120.200 -0.280 0.000 2.283 20 E HA 0.513 4.859 4.350 -0.007 0.000 0.278 20 E C -0.697 175.743 176.600 -0.267 0.000 1.027 20 E CA -0.794 55.223 56.400 -0.638 0.000 0.843 20 E CB 0.984 30.265 29.700 -0.699 0.000 1.062 20 E HN 0.602 nan 8.360 nan 0.000 0.401 21 L N 5.841 126.918 121.223 -0.243 0.000 2.335 21 L HA 0.247 4.583 4.340 -0.007 0.000 0.268 21 L C -0.878 175.987 176.870 -0.008 0.000 1.037 21 L CA -0.473 54.346 54.840 -0.034 0.000 0.895 21 L CB 0.544 42.622 42.059 0.031 0.000 1.266 21 L HN 0.598 nan 8.230 nan 0.000 0.439 22 D N 0.624 121.032 120.400 0.013 0.000 2.398 22 D HA 0.012 4.648 4.640 -0.007 0.000 0.247 22 D C 1.174 177.468 176.300 -0.011 0.000 1.227 22 D CA 0.495 54.518 54.000 0.038 0.000 0.980 22 D CB 0.443 41.266 40.800 0.037 0.000 1.106 22 D HN 0.656 nan 8.370 nan 0.000 0.493 23 H N -1.813 117.248 119.070 -0.016 0.000 2.456 23 H HA -0.111 4.441 4.556 -0.007 0.000 0.296 23 H C 1.396 176.667 175.328 -0.096 0.000 1.079 23 H CA 1.610 57.613 56.048 -0.074 0.000 1.322 23 H CB -0.362 29.320 29.762 -0.134 0.000 1.388 23 H HN 0.410 nan 8.280 nan 0.000 0.538 24 H N 0.553 119.183 119.070 -0.734 0.000 2.321 24 H HA 0.020 4.572 4.556 -0.007 0.000 0.300 24 H C 2.471 177.756 175.328 -0.073 0.000 1.087 24 H CA 1.482 57.347 56.048 -0.305 0.000 1.319 24 H CB -0.494 29.102 29.762 -0.277 0.000 1.379 24 H HN 0.633 nan 8.280 nan 0.000 0.501 25 A N 0.800 123.672 122.820 0.087 0.000 1.902 25 A HA -0.097 4.219 4.320 -0.007 0.000 0.217 25 A C 2.864 180.423 177.584 -0.042 0.000 1.181 25 A CA 1.415 53.529 52.037 0.128 0.000 0.623 25 A CB -0.866 18.271 19.000 0.229 0.000 0.818 25 A HN 0.201 nan 8.150 nan 0.000 0.443 26 V N 0.288 120.190 119.914 -0.020 0.000 2.282 26 V HA -0.283 3.833 4.120 -0.007 0.000 0.249 26 V C 2.664 178.748 176.094 -0.016 0.000 1.057 26 V CA 2.565 64.851 62.300 -0.023 0.000 1.032 26 V CB -0.692 31.152 31.823 0.034 0.000 0.645 26 V HN 0.762 nan 8.190 nan 0.000 0.447 27 E N 0.100 120.316 120.200 0.028 0.000 2.106 27 E HA -0.222 4.124 4.350 -0.007 0.000 0.192 27 E C 2.181 178.798 176.600 0.028 0.000 0.984 27 E CA 1.474 57.902 56.400 0.046 0.000 0.806 27 E CB -0.295 29.460 29.700 0.093 0.000 0.750 27 E HN 0.666 nan 8.360 nan 0.000 0.458 28 Q N -0.202 119.614 119.800 0.027 0.000 2.084 28 Q HA -0.114 4.222 4.340 -0.007 0.000 0.202 28 Q C 2.336 178.303 176.000 -0.055 0.000 0.978 28 Q CA 1.749 57.575 55.803 0.037 0.000 0.844 28 Q CB -0.162 28.663 28.738 0.146 0.000 0.898 28 Q HN 0.404 nan 8.270 nan 0.000 0.426 29 I N 0.197 120.640 120.570 -0.212 0.000 2.202 29 I HA -0.277 3.889 4.170 -0.007 0.000 0.242 29 I C 2.671 178.731 176.117 -0.095 0.000 1.091 29 I CA 0.989 62.135 61.300 -0.257 0.000 1.368 29 I CB -0.348 37.425 38.000 -0.379 0.000 1.058 29 I HN 0.178 nan 8.210 nan 0.000 0.410 30 R N 1.391 121.868 120.500 -0.038 0.000 2.083 30 R HA -0.200 4.136 4.340 -0.007 0.000 0.237 30 R C 2.358 178.648 176.300 -0.016 0.000 1.137 30 R CA 1.832 57.931 56.100 -0.002 0.000 0.951 30 R CB -0.278 30.034 30.300 0.021 0.000 0.851 30 R HN 0.362 nan 8.270 nan 0.000 0.434 31 A N 1.136 123.955 122.820 -0.001 0.000 1.877 31 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 31 A C 2.095 179.673 177.584 -0.011 0.000 1.186 31 A CA 1.803 53.847 52.037 0.011 0.000 0.620 31 A CB -0.407 18.613 19.000 0.033 0.000 0.822 31 A HN 0.318 nan 8.150 nan 0.000 0.443 32 K N -0.307 120.082 120.400 -0.019 0.000 2.025 32 K HA -0.033 4.283 4.320 -0.007 0.000 0.207 32 K C 1.627 178.186 176.600 -0.068 0.000 1.049 32 K CA 1.493 57.764 56.287 -0.025 0.000 0.933 32 K CB -0.254 32.241 32.500 -0.008 0.000 0.714 32 K HN 0.347 nan 8.250 nan 0.000 0.438 33 I N 1.224 121.736 120.570 -0.097 0.000 2.406 33 I HA -0.161 4.005 4.170 -0.007 0.000 0.249 33 I C 2.262 178.262 176.117 -0.196 0.000 1.122 33 I CA 1.478 62.696 61.300 -0.137 0.000 1.431 33 I CB -1.416 36.498 38.000 -0.142 0.000 1.087 33 I HN 0.332 nan 8.210 nan 0.000 0.424 34 S N 0.402 115.972 115.700 -0.217 0.000 2.359 34 S HA -0.206 4.260 4.470 -0.007 0.000 0.224 34 S C 2.062 176.287 174.600 -0.624 0.000 1.035 34 S CA 2.046 59.970 58.200 -0.459 0.000 1.018 34 S CB -1.161 61.855 63.200 -0.306 0.000 0.876 34 S HN 0.391 nan 8.310 nan 0.000 0.448 35 T N 2.785 117.199 114.554 -0.234 0.000 2.684 35 T HA 0.007 4.353 4.350 -0.007 0.000 0.267 35 T C 2.216 176.870 174.700 -0.077 0.000 1.036 35 T CA 1.587 63.653 62.100 -0.056 0.000 1.148 35 T CB -0.951 67.935 68.868 0.030 0.000 0.863 35 T HN 0.664 nan 8.240 nan 0.000 0.436 36 A N 0.907 123.661 122.820 -0.109 0.000 1.933 36 A HA -0.030 4.286 4.320 -0.007 0.000 0.218 36 A C 2.278 179.806 177.584 -0.093 0.000 1.175 36 A CA 1.227 53.217 52.037 -0.079 0.000 0.628 36 A CB -0.748 18.201 19.000 -0.085 0.000 0.814 36 A HN 0.544 nan 8.150 nan 0.000 0.444 37 I N -1.526 118.928 120.570 -0.193 0.000 2.179 37 I HA -0.222 3.944 4.170 -0.007 0.000 0.242 37 I C 2.166 178.264 176.117 -0.033 0.000 1.088 37 I CA 1.155 62.358 61.300 -0.162 0.000 1.357 37 I CB -0.439 37.405 38.000 -0.260 0.000 1.051 37 I HN 0.253 nan 8.210 nan 0.000 0.409 38 F N 1.154 121.108 119.950 0.007 0.000 2.161 38 F HA -0.222 4.300 4.527 -0.007 0.000 0.300 38 F C 2.612 178.415 175.800 0.006 0.000 1.089 38 F CA 1.263 59.268 58.000 0.007 0.000 1.282 38 F CB -1.134 37.871 39.000 0.008 0.000 1.010 38 F HN 0.186 nan 8.300 nan 0.000 0.485 39 Q N -1.047 118.857 119.800 0.173 0.000 2.389 39 Q HA 0.156 4.492 4.340 -0.007 0.000 0.204 39 Q C 1.694 177.731 176.000 0.062 0.000 0.944 39 Q CA 0.741 56.604 55.803 0.099 0.000 0.908 39 Q CB -0.010 28.768 28.738 0.067 0.000 1.002 39 Q HN 0.538 nan 8.270 nan 0.000 0.493 40 G N -0.107 108.723 108.800 0.050 0.000 2.141 40 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.231 40 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.231 40 G C 0.710 175.616 174.900 0.009 0.000 0.984 40 G CA 0.237 45.356 45.100 0.031 0.000 0.660 40 G HN 0.421 nan 8.290 nan 0.000 0.525 41 A N -1.017 121.802 122.820 -0.001 0.000 2.067 41 A HA 0.611 4.927 4.320 -0.007 0.000 0.217 41 A C 1.082 178.649 177.584 -0.029 0.000 1.156 41 A CA 1.663 53.692 52.037 -0.013 0.000 0.683 41 A CB 0.381 19.372 19.000 -0.015 0.000 0.808 41 A HN 1.107 nan 8.150 nan 0.000 0.455 42 V N 0.128 120.018 119.914 -0.040 0.000 2.531 42 V HA 0.416 4.532 4.120 -0.007 0.000 0.301 42 V C 0.760 176.830 176.094 -0.040 0.000 1.034 42 V CA 0.278 62.545 62.300 -0.055 0.000 0.865 42 V CB 1.775 33.544 31.823 -0.090 0.000 0.995 42 V HN 0.495 nan 8.190 nan 0.000 0.424 43 T N -0.934 113.602 114.554 -0.030 0.000 3.016 43 T HA 0.210 4.556 4.350 -0.007 0.000 0.271 43 T C 0.414 175.110 174.700 -0.006 0.000 0.968 43 T CA -0.041 62.053 62.100 -0.010 0.000 0.891 43 T CB 0.500 69.370 68.868 0.003 0.000 1.149 43 T HN 0.517 nan 8.240 nan 0.000 0.524 44 T N 2.222 116.760 114.554 -0.027 0.000 2.928 44 T HA 0.629 4.975 4.350 -0.007 0.000 0.296 44 T C -1.015 173.637 174.700 -0.080 0.000 1.000 44 T CA -0.492 61.593 62.100 -0.024 0.000 0.989 44 T CB 1.564 70.423 68.868 -0.015 0.000 1.005 44 T HN 0.246 nan 8.240 nan 0.000 0.442 45 I N 3.890 124.410 120.570 -0.084 0.000 2.362 45 I HA 0.452 4.618 4.170 -0.007 0.000 0.289 45 I C -0.399 175.584 176.117 -0.225 0.000 0.994 45 I CA -0.781 60.368 61.300 -0.251 0.000 1.158 45 I CB 1.472 39.279 38.000 -0.321 0.000 1.315 45 I HN 0.499 nan 8.210 nan 0.000 0.451 46 I N 5.757 126.160 120.570 -0.279 0.000 2.306 46 I HA 0.145 4.311 4.170 -0.007 0.000 0.288 46 I C -0.808 175.103 176.117 -0.343 0.000 1.036 46 I CA -0.382 60.805 61.300 -0.187 0.000 1.221 46 I CB 0.414 38.348 38.000 -0.111 0.000 1.385 46 I HN 0.486 nan 8.210 nan 0.000 0.472 47 W N 5.988 127.148 121.300 -0.233 0.000 2.546 47 W HA 0.139 4.795 4.660 -0.006 0.000 0.323 47 W C 0.727 176.870 176.519 -0.627 0.000 1.272 47 W CA -0.298 56.734 57.345 -0.522 0.000 1.404 47 W CB -0.044 29.033 29.460 -0.639 0.000 1.411 47 W HN 0.406 nan 8.180 nan 0.000 0.480 48 N N 3.492 121.966 118.700 -0.376 0.000 2.500 48 N HA 0.111 4.847 4.740 -0.007 0.000 0.236 48 N C -0.067 175.251 175.510 -0.321 0.000 1.022 48 N CA -0.375 52.518 53.050 -0.262 0.000 0.935 48 N CB 0.185 38.559 38.487 -0.187 0.000 1.147 48 N HN 0.227 nan 8.380 nan 0.000 0.512 49 F N 0.997 120.965 119.950 0.030 0.000 2.797 49 F HA 0.145 4.668 4.527 -0.006 0.000 0.302 49 F C 2.053 177.847 175.800 -0.010 0.000 1.130 49 F CA -0.037 57.976 58.000 0.022 0.000 1.387 49 F CB 0.066 39.108 39.000 0.071 0.000 1.107 49 F HN 0.540 nan 8.300 nan 0.000 0.577 50 E N 1.220 121.485 120.200 0.108 0.000 2.086 50 E HA -0.223 4.123 4.350 -0.007 0.000 0.200 50 E C 1.445 178.079 176.600 0.056 0.000 1.012 50 E CA 1.425 57.871 56.400 0.078 0.000 0.812 50 E CB 0.073 29.798 29.700 0.042 0.000 0.743 50 E HN 0.350 nan 8.360 nan 0.000 0.453 51 R N 0.131 120.619 120.500 -0.020 0.000 2.586 51 R HA 0.169 4.505 4.340 -0.007 0.000 0.336 51 R C -0.291 176.019 176.300 0.018 0.000 1.060 51 R CA -0.387 55.725 56.100 0.019 0.000 1.079 51 R CB 0.257 30.593 30.300 0.060 0.000 1.317 51 R HN 0.098 nan 8.270 nan 0.000 0.568 52 L N 1.052 122.294 121.223 0.032 0.000 2.360 52 L HA 0.070 4.406 4.340 -0.007 0.000 0.276 52 L C 1.396 178.323 176.870 0.095 0.000 1.121 52 L CA 0.458 55.338 54.840 0.067 0.000 0.845 52 L CB 1.594 43.749 42.059 0.159 0.000 1.143 52 L HN -0.079 nan 8.230 nan 0.000 0.452 53 S N 5.119 120.857 115.700 0.063 0.000 2.348 53 S HA 0.192 4.658 4.470 -0.007 0.000 0.219 53 S C 0.177 174.951 174.600 0.291 0.000 1.033 53 S CA 0.865 59.157 58.200 0.154 0.000 0.974 53 S CB -0.081 63.211 63.200 0.153 0.000 0.868 53 S HN 0.663 nan 8.310 nan 0.000 0.459 54 F N -0.202 119.795 119.950 0.078 0.000 2.770 54 F HA 0.642 5.167 4.527 -0.003 0.000 0.313 54 F C -1.096 174.751 175.800 0.077 0.000 1.154 54 F CA -1.472 56.566 58.000 0.062 0.000 0.923 54 F CB 1.171 40.194 39.000 0.038 0.000 1.301 54 F HN 0.211 nan 8.300 nan 0.000 0.449 55 M N 0.628 120.366 119.600 0.231 0.000 2.550 55 M HA 0.587 5.063 4.480 -0.007 0.000 0.292 55 M C -1.014 175.409 176.300 0.205 0.000 1.221 55 M CA -0.703 54.670 55.300 0.121 0.000 0.873 55 M CB 1.998 34.659 32.600 0.103 0.000 1.727 55 M HN 0.813 nan 8.290 nan 0.000 0.459 59 G N 2.070 110.886 108.800 0.026 0.000 2.471 59 G HA2 0.058 4.014 3.960 -0.007 0.000 0.219 59 G HA3 0.058 4.014 3.960 -0.007 0.000 0.219 59 G C 1.209 176.126 174.900 0.028 0.000 1.125 59 G CA 1.252 46.375 45.100 0.039 0.000 0.775 59 G HN 0.496 nan 8.290 nan 0.000 0.548 60 V N 1.512 121.412 119.914 -0.024 0.000 2.307 60 V HA -0.059 4.057 4.120 -0.007 0.000 0.245 60 V C 3.137 179.240 176.094 0.015 0.000 1.045 60 V CA 1.981 64.253 62.300 -0.047 0.000 1.024 60 V CB -1.072 30.615 31.823 -0.226 0.000 0.651 60 V HN 0.402 nan 8.190 nan 0.000 0.449 61 G N 0.041 108.831 108.800 -0.017 0.000 2.442 61 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.219 61 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.219 61 G C 1.601 176.491 174.900 -0.017 0.000 1.141 61 G CA 1.180 46.273 45.100 -0.013 0.000 0.763 61 G HN 0.453 nan 8.290 nan 0.000 0.554 62 L N 0.832 122.044 121.223 -0.018 0.000 2.012 62 L HA -0.071 4.265 4.340 -0.007 0.000 0.210 62 L C 2.867 179.680 176.870 -0.095 0.000 1.073 62 L CA 1.718 56.548 54.840 -0.016 0.000 0.748 62 L CB -0.605 41.459 42.059 0.008 0.000 0.891 62 L HN 0.082 nan 8.230 nan 0.000 0.431 63 V N -0.641 119.105 119.914 -0.280 0.000 2.270 63 V HA -0.264 3.852 4.120 -0.007 0.000 0.245 63 V C 2.536 178.467 176.094 -0.271 0.000 1.043 63 V CA 1.725 63.673 62.300 -0.587 0.000 1.014 63 V CB -0.636 30.695 31.823 -0.819 0.000 0.645 63 V HN 0.377 nan 8.190 nan 0.000 0.447 64 L N 1.047 122.192 121.223 -0.129 0.000 2.083 64 L HA -0.035 4.301 4.340 -0.007 0.000 0.209 64 L C 2.529 179.357 176.870 -0.071 0.000 1.083 64 L CA 2.221 57.004 54.840 -0.096 0.000 0.752 64 L CB -1.519 40.521 42.059 -0.032 0.000 0.899 64 L HN 0.362 nan 8.230 nan 0.000 0.433 65 G N -1.346 107.432 108.800 -0.036 0.000 2.402 65 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.216 65 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.216 65 G C 1.829 176.733 174.900 0.006 0.000 1.162 65 G CA 0.454 45.551 45.100 -0.005 0.000 0.777 65 G HN 0.203 nan 8.290 nan 0.000 0.539 66 R N -0.262 120.252 120.500 0.024 0.000 2.115 66 R HA 0.235 4.571 4.340 -0.007 0.000 0.226 66 R C 2.721 179.043 176.300 0.036 0.000 1.100 66 R CA 0.737 56.873 56.100 0.059 0.000 0.980 66 R CB -0.376 30.055 30.300 0.219 0.000 0.875 66 R HN 0.374 nan 8.270 nan 0.000 0.445 67 M N -0.258 119.331 119.600 -0.018 0.000 2.117 67 M HA -0.162 4.314 4.480 -0.007 0.000 0.262 67 M C 1.804 178.071 176.300 -0.056 0.000 1.065 67 M CA 1.499 56.752 55.300 -0.078 0.000 1.114 67 M CB -0.125 32.341 32.600 -0.223 0.000 1.361 67 M HN -0.043 nan 8.290 nan 0.000 0.408 68 R N 0.577 121.053 120.500 -0.041 0.000 2.092 68 R HA -0.066 4.270 4.340 -0.007 0.000 0.231 68 R C 1.826 178.144 176.300 0.030 0.000 1.119 68 R CA 1.268 57.362 56.100 -0.010 0.000 0.970 68 R CB -0.827 29.473 30.300 -0.001 0.000 0.864 68 R HN 0.542 nan 8.270 nan 0.000 0.440 69 E N 0.511 120.735 120.200 0.040 0.000 2.077 69 E HA -0.115 4.231 4.350 -0.007 0.000 0.193 69 E C 2.110 178.743 176.600 0.055 0.000 0.989 69 E CA 0.850 57.293 56.400 0.072 0.000 0.800 69 E CB -0.100 29.599 29.700 -0.000 0.000 0.746 69 E HN 0.196 nan 8.360 nan 0.000 0.452 70 L N 0.598 121.838 121.223 0.029 0.000 2.005 70 L HA -0.203 4.133 4.340 -0.007 0.000 0.207 70 L C 2.603 179.503 176.870 0.050 0.000 1.072 70 L CA 1.249 56.110 54.840 0.036 0.000 0.744 70 L CB -0.326 41.757 42.059 0.040 0.000 0.895 70 L HN 0.108 nan 8.230 nan 0.000 0.433 71 E N 0.502 120.728 120.200 0.042 0.000 2.208 71 E HA -0.285 4.061 4.350 -0.007 0.000 0.202 71 E C 1.957 178.591 176.600 0.056 0.000 1.014 71 E CA 1.617 58.049 56.400 0.053 0.000 0.819 71 E CB -0.078 29.642 29.700 0.034 0.000 0.735 71 E HN 0.444 nan 8.360 nan 0.000 0.469 72 A N -0.215 122.640 122.820 0.059 0.000 2.067 72 A HA -0.061 4.255 4.320 -0.007 0.000 0.219 72 A C 1.929 179.550 177.584 0.061 0.000 1.158 72 A CA 1.404 53.478 52.037 0.063 0.000 0.661 72 A CB -0.197 18.852 19.000 0.083 0.000 0.801 72 A HN 0.399 nan 8.150 nan 0.000 0.452 73 V N -5.585 114.367 119.914 0.062 0.000 3.085 73 V HA 0.656 4.772 4.120 -0.007 0.000 0.345 73 V C 0.872 176.996 176.094 0.049 0.000 1.397 73 V CA 0.086 62.419 62.300 0.055 0.000 1.165 73 V CB -1.039 30.820 31.823 0.059 0.000 1.153 73 V HN 1.592 nan 8.190 nan 0.000 0.495 74 A N 0.028 122.880 122.820 0.054 0.000 2.704 74 A HA -0.080 4.236 4.320 -0.007 0.000 0.299 74 A C 1.089 178.709 177.584 0.060 0.000 1.507 74 A CA 0.892 52.965 52.037 0.059 0.000 0.776 74 A CB -1.926 17.104 19.000 0.049 0.000 1.027 74 A HN 1.790 nan 8.150 nan 0.000 0.475 75 G N -1.077 107.760 108.800 0.062 0.000 2.616 75 G HA2 0.481 4.437 3.960 -0.007 0.000 0.268 75 G HA3 0.481 4.437 3.960 -0.007 0.000 0.268 75 G C 0.093 175.047 174.900 0.090 0.000 1.213 75 G CA 0.012 45.147 45.100 0.059 0.000 0.926 75 G HN 0.896 nan 8.290 nan 0.000 0.523 76 R N -0.945 119.607 120.500 0.087 0.000 2.599 76 R HA 0.533 4.869 4.340 -0.007 0.000 0.295 76 R C -1.196 175.194 176.300 0.150 0.000 0.963 76 R CA -0.438 55.742 56.100 0.133 0.000 0.883 76 R CB 1.726 32.084 30.300 0.097 0.000 1.171 76 R HN 0.479 nan 8.270 nan 0.000 0.450 77 T N 5.022 119.725 114.554 0.248 0.000 2.812 77 T HA 0.486 4.832 4.350 -0.007 0.000 0.282 77 T C -0.443 174.464 174.700 0.345 0.000 0.990 77 T CA -0.428 61.830 62.100 0.263 0.000 0.960 77 T CB 0.855 69.820 68.868 0.161 0.000 0.948 77 T HN 0.401 nan 8.240 nan 0.000 0.438 78 I N 4.004 124.744 120.570 0.283 0.000 2.418 78 I HA 0.378 4.544 4.170 -0.007 0.000 0.287 78 I C -0.626 175.674 176.117 0.305 0.000 1.008 78 I CA -0.863 60.590 61.300 0.255 0.000 1.104 78 I CB 1.694 39.783 38.000 0.147 0.000 1.264 78 I HN 0.370 nan 8.210 nan 0.000 0.438 79 L N 7.147 128.532 121.223 0.271 0.000 2.270 79 L HA 0.385 4.721 4.340 -0.007 0.000 0.286 79 L C -0.539 176.511 176.870 0.300 0.000 1.059 79 L CA -0.486 54.546 54.840 0.319 0.000 0.839 79 L CB 0.841 42.970 42.059 0.117 0.000 1.221 79 L HN 0.398 nan 8.230 nan 0.000 0.431 80 L N 5.101 126.514 121.223 0.317 0.000 2.282 80 L HA 0.454 4.790 4.340 -0.007 0.000 0.288 80 L C 0.216 177.248 176.870 0.270 0.000 1.033 80 L CA 0.251 55.218 54.840 0.212 0.000 0.807 80 L CB 0.671 42.792 42.059 0.105 0.000 1.209 80 L HN 0.528 nan 8.230 nan 0.000 0.423 81 N N 2.681 121.493 118.700 0.188 0.000 2.727 81 N HA -0.140 4.596 4.740 -0.007 0.000 0.251 81 N C -2.498 173.136 175.510 0.206 0.000 1.040 81 N CA 0.703 53.849 53.050 0.160 0.000 0.712 81 N CB -1.418 37.142 38.487 0.122 0.000 0.912 81 N HN 0.472 nan 8.380 nan 0.000 0.545 82 P HA 0.100 nan 4.420 nan 0.000 0.271 82 P C 0.450 177.786 177.300 0.060 0.000 1.218 82 P CA -0.076 63.067 63.100 0.073 0.000 0.780 82 P CB 0.776 32.446 31.700 -0.050 0.000 0.901 83 S N 2.822 118.549 115.700 0.044 0.000 2.641 83 S HA 0.278 4.744 4.470 -0.007 0.000 0.261 83 S C -1.560 173.049 174.600 0.016 0.000 1.257 83 S CA -0.940 57.287 58.200 0.044 0.000 0.983 83 S CB -0.483 62.753 63.200 0.060 0.000 0.990 83 S HN 0.240 nan 8.310 nan 0.000 0.572 84 P HA -0.033 nan 4.420 nan 0.000 0.215 84 P C 1.479 178.766 177.300 -0.022 0.000 1.153 84 P CA 1.471 64.572 63.100 0.002 0.000 0.853 84 P CB -0.467 31.235 31.700 0.005 0.000 0.788 85 T N -0.663 113.873 114.554 -0.030 0.000 2.708 85 T HA -0.099 4.247 4.350 -0.007 0.000 0.266 85 T C 1.742 176.372 174.700 -0.117 0.000 1.037 85 T CA 1.320 63.380 62.100 -0.066 0.000 1.146 85 T CB -0.515 68.325 68.868 -0.048 0.000 0.865 85 T HN -0.022 nan 8.240 nan 0.000 0.435 86 M N 0.690 120.223 119.600 -0.112 0.000 2.200 86 M HA 0.092 4.568 4.480 -0.007 0.000 0.265 86 M C 2.292 178.540 176.300 -0.087 0.000 1.066 86 M CA 1.144 56.332 55.300 -0.186 0.000 1.127 86 M CB -1.043 31.414 32.600 -0.238 0.000 1.379 86 M HN 0.168 nan 8.290 nan 0.000 0.420 87 R N 0.765 121.245 120.500 -0.034 0.000 2.081 87 R HA -0.179 4.157 4.340 -0.007 0.000 0.235 87 R C 2.273 178.584 176.300 0.019 0.000 1.131 87 R CA 1.692 57.807 56.100 0.025 0.000 0.960 87 R CB -0.099 30.216 30.300 0.025 0.000 0.856 87 R HN 0.311 nan 8.270 nan 0.000 0.436 88 K N -0.027 120.356 120.400 -0.027 0.000 2.026 88 K HA -0.115 4.201 4.320 -0.007 0.000 0.208 88 K C 1.912 178.483 176.600 -0.048 0.000 1.048 88 K CA 1.530 57.803 56.287 -0.024 0.000 0.929 88 K CB -0.212 32.257 32.500 -0.053 0.000 0.713 88 K HN 0.121 nan 8.250 nan 0.000 0.439 89 V N 0.653 120.452 119.914 -0.191 0.000 2.427 89 V HA -0.186 3.930 4.120 -0.007 0.000 0.248 89 V C 1.764 177.708 176.094 -0.249 0.000 1.051 89 V CA 1.615 63.732 62.300 -0.305 0.000 1.048 89 V CB -0.425 31.082 31.823 -0.526 0.000 0.666 89 V HN 0.294 nan 8.190 nan 0.000 0.456 90 F N -0.391 119.526 119.950 -0.056 0.000 2.206 90 F HA -0.056 4.468 4.527 -0.005 0.000 0.298 90 F C 2.575 178.386 175.800 0.019 0.000 1.090 90 F CA 1.107 59.076 58.000 -0.052 0.000 1.323 90 F CB -0.753 38.167 39.000 -0.133 0.000 1.028 90 F HN 0.136 nan 8.300 nan 0.000 0.492 91 Q N -0.546 119.356 119.800 0.170 0.000 2.170 91 Q HA -0.203 4.133 4.340 -0.007 0.000 0.203 91 Q C 2.300 178.376 176.000 0.128 0.000 0.976 91 Q CA 1.247 57.131 55.803 0.136 0.000 0.858 91 Q CB -0.863 27.939 28.738 0.106 0.000 0.907 91 Q HN 0.462 nan 8.270 nan 0.000 0.433 92 F N 1.563 121.506 119.950 -0.011 0.000 2.161 92 F HA -0.182 4.342 4.527 -0.005 0.000 0.300 92 F C 1.733 177.527 175.800 -0.010 0.000 1.089 92 F CA 1.376 59.361 58.000 -0.025 0.000 1.282 92 F CB 0.213 39.173 39.000 -0.065 0.000 1.010 92 F HN -0.040 nan 8.300 nan 0.000 0.485 93 S N -0.180 115.564 115.700 0.072 0.000 2.660 93 S HA 0.304 4.770 4.470 -0.007 0.000 0.227 93 S C 1.260 175.858 174.600 -0.004 0.000 0.948 93 S CA 0.291 58.489 58.200 -0.003 0.000 0.948 93 S CB -0.232 63.008 63.200 0.066 0.000 0.779 93 S HN 0.696 nan 8.310 nan 0.000 0.487 94 G N 1.578 110.386 108.800 0.013 0.000 2.176 94 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.252 94 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.252 94 G C 0.266 175.285 174.900 0.198 0.000 1.024 94 G CA 0.212 45.355 45.100 0.071 0.000 0.755 94 G HN 0.564 nan 8.290 nan 0.000 0.507 95 L N 0.394 121.738 121.223 0.202 0.000 2.685 95 L HA 0.282 4.618 4.340 -0.007 0.000 0.233 95 L C 2.575 179.683 176.870 0.397 0.000 1.173 95 L CA 0.394 55.429 54.840 0.325 0.000 0.961 95 L CB -0.129 42.008 42.059 0.130 0.000 1.217 95 L HN 0.299 nan 8.230 nan 0.000 0.478 96 G N 1.774 110.728 108.800 0.257 0.000 2.505 96 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.220 96 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.220 96 G C -0.722 174.259 174.900 0.135 0.000 1.145 96 G CA 0.678 45.876 45.100 0.165 0.000 0.761 96 G HN 0.316 nan 8.290 nan 0.000 0.571 97 P HA -0.039 nan 4.420 nan 0.000 0.228 97 P C 0.911 178.023 177.300 -0.315 0.000 1.151 97 P CA 0.732 63.686 63.100 -0.243 0.000 0.770 97 P CB 0.016 31.336 31.700 -0.632 0.000 0.786 98 W N -1.882 119.423 121.300 0.008 0.000 3.127 98 W HA 0.320 4.976 4.660 -0.006 0.000 0.344 98 W C 0.378 176.906 176.519 0.015 0.000 1.151 98 W CA -0.109 57.241 57.345 0.009 0.000 1.765 98 W CB 0.016 29.472 29.460 -0.007 0.000 1.085 98 W HN -0.011 nan 8.180 nan 0.000 0.596 99 M N 1.573 121.300 119.600 0.212 0.000 2.233 99 M HA 0.400 4.876 4.480 -0.007 0.000 0.355 99 M C -0.077 176.283 176.300 0.101 0.000 1.191 99 M CA 0.225 55.613 55.300 0.146 0.000 1.101 99 M CB 1.471 34.145 32.600 0.123 0.000 1.592 99 M HN -0.224 nan 8.290 nan 0.000 0.461 100 M N 0.382 120.044 119.600 0.104 0.000 2.465 100 M HA 0.552 5.028 4.480 -0.007 0.000 0.284 100 M C -1.973 174.374 176.300 0.078 0.000 1.212 100 M CA -0.870 54.473 55.300 0.072 0.000 0.910 100 M CB 2.334 34.969 32.600 0.057 0.000 1.725 100 M HN 0.334 nan 8.290 nan 0.000 0.477 101 D N 2.614 123.049 120.400 0.059 0.000 2.412 101 D HA 0.726 5.362 4.640 -0.007 0.000 0.224 101 D C -0.903 175.423 176.300 0.044 0.000 1.093 101 D CA 0.235 54.269 54.000 0.057 0.000 0.850 101 D CB 1.723 42.553 40.800 0.050 0.000 1.046 101 D HN 0.839 nan 8.370 nan 0.000 0.507 102 A N 1.606 124.454 122.820 0.046 0.000 2.557 102 A HA 0.638 4.954 4.320 -0.007 0.000 0.292 102 A C 0.039 177.643 177.584 0.034 0.000 1.139 102 A CA -0.809 51.249 52.037 0.035 0.000 0.665 102 A CB 0.941 19.959 19.000 0.029 0.000 1.285 102 A HN 0.338 nan 8.150 nan 0.000 0.433 103 T N -1.679 112.891 114.554 0.027 0.000 2.900 103 T HA 0.229 4.575 4.350 -0.007 0.000 0.307 103 T C 0.855 175.568 174.700 0.021 0.000 1.065 103 T CA 0.786 62.901 62.100 0.025 0.000 1.105 103 T CB 0.846 69.726 68.868 0.020 0.000 0.979 103 T HN 0.741 nan 8.240 nan 0.000 0.544 104 E N 0.694 120.904 120.200 0.018 0.000 2.110 104 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 104 E C 1.798 178.401 176.600 0.005 0.000 0.988 104 E CA 1.489 57.894 56.400 0.009 0.000 0.804 104 E CB -0.022 29.680 29.700 0.005 0.000 0.745 104 E HN 0.843 nan 8.360 nan 0.000 0.458 105 E N 0.646 120.851 120.200 0.008 0.000 2.077 105 E HA -0.181 4.165 4.350 -0.007 0.000 0.193 105 E C 1.898 178.501 176.600 0.005 0.000 0.989 105 E CA 1.313 57.716 56.400 0.005 0.000 0.800 105 E CB -0.044 29.660 29.700 0.006 0.000 0.746 105 E HN 0.322 nan 8.360 nan 0.000 0.452 106 E N 0.301 120.506 120.200 0.009 0.000 2.085 106 E HA -0.209 4.137 4.350 -0.007 0.000 0.194 106 E C 2.052 178.657 176.600 0.008 0.000 0.994 106 E CA 1.046 57.451 56.400 0.009 0.000 0.801 106 E CB -0.171 29.536 29.700 0.012 0.000 0.743 106 E HN 0.296 nan 8.360 nan 0.000 0.453 107 A N 1.028 123.854 122.820 0.011 0.000 1.877 107 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 107 A C 2.180 179.766 177.584 0.004 0.000 1.186 107 A CA 1.132 53.177 52.037 0.012 0.000 0.620 107 A CB -0.583 18.428 19.000 0.018 0.000 0.822 107 A HN 0.135 nan 8.150 nan 0.000 0.443 108 I N -0.004 120.565 120.570 -0.003 0.000 2.179 108 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 108 I C 1.867 177.981 176.117 -0.005 0.000 1.088 108 I CA 1.593 62.888 61.300 -0.009 0.000 1.357 108 I CB -0.493 37.499 38.000 -0.013 0.000 1.051 108 I HN 0.238 nan 8.210 nan 0.000 0.409 109 D N 0.396 120.794 120.400 -0.003 0.000 2.149 109 D HA -0.221 4.415 4.640 -0.007 0.000 0.198 109 D C 2.149 178.448 176.300 -0.001 0.000 0.990 109 D CA 1.027 55.026 54.000 -0.002 0.000 0.839 109 D CB -0.307 40.493 40.800 -0.000 0.000 0.948 109 D HN 0.161 nan 8.370 nan 0.000 0.460 110 R N 0.934 121.435 120.500 0.000 0.000 2.091 110 R HA -0.127 4.209 4.340 -0.007 0.000 0.238 110 R C 1.798 178.098 176.300 0.000 0.000 1.136 110 R CA 1.426 57.526 56.100 0.000 0.000 0.959 110 R CB -0.325 29.976 30.300 0.002 0.000 0.856 110 R HN 0.258 nan 8.270 nan 0.000 0.437 111 V N -1.624 118.291 119.914 0.001 0.000 3.633 111 V HA 0.300 4.416 4.120 -0.007 0.000 0.283 111 V C 0.807 176.901 176.094 -0.001 0.000 1.305 111 V CA -0.182 62.119 62.300 0.002 0.000 1.153 111 V CB -0.659 31.166 31.823 0.004 0.000 0.950 111 V HN 0.100 nan 8.190 nan 0.000 0.432 112 R N 0.000 120.498 120.500 -0.003 0.000 2.786 112 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 112 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 112 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535