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 1h8e_1_H DATA FIRST_RESID 15 DATA SEQUENCE QMSFTFASPT QVFFNSANVR QVDVPTQTGA FGILAAHVPT LQVLRPGLVV DATA SEQUENCE VHAEDGTTSK YFVSSGSVTV NADSSVQLLA EEAVTLDML 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.016 176.000 0.027 0.000 1.003 15 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 15 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 16 M N 0.100 119.718 119.600 0.029 0.000 2.395 16 M HA 0.707 5.188 4.480 0.000 0.000 0.307 16 M C -0.845 175.498 176.300 0.071 0.000 1.091 16 M CA -0.790 54.534 55.300 0.040 0.000 0.919 16 M CB 2.396 35.008 32.600 0.020 0.000 1.662 16 M HN 0.620 nan 8.290 nan 0.000 0.440 17 S N 2.663 118.417 115.700 0.089 0.000 2.400 17 S HA 0.497 4.967 4.470 0.000 0.000 0.295 17 S C -0.837 173.875 174.600 0.186 0.000 1.113 17 S CA -0.585 57.686 58.200 0.118 0.000 1.064 17 S CB 0.103 63.355 63.200 0.087 0.000 0.990 17 S HN 0.585 nan 8.310 nan 0.000 0.502 18 F N 3.086 123.041 119.950 0.007 0.000 2.394 18 F HA 0.587 5.115 4.527 0.000 0.000 0.340 18 F C 0.071 175.922 175.800 0.085 0.000 1.105 18 F CA -0.601 57.392 58.000 -0.012 0.000 1.124 18 F CB 1.525 40.443 39.000 -0.136 0.000 1.145 18 F HN 0.583 nan 8.300 nan 0.000 0.505 19 T N 7.633 121.932 114.554 -0.424 0.000 2.965 19 T HA 0.355 4.705 4.350 0.000 0.000 0.306 19 T C -1.828 172.579 174.700 -0.489 0.000 0.991 19 T CA -0.295 61.602 62.100 -0.338 0.000 1.001 19 T CB 0.306 69.115 68.868 -0.098 0.000 0.984 19 T HN 0.364 nan 8.240 nan 0.000 0.446 20 F N 3.576 123.181 119.950 -0.575 0.000 2.507 20 F HA 0.855 5.382 4.527 0.000 0.000 0.325 20 F C -0.670 175.086 175.800 -0.072 0.000 1.116 20 F CA -1.362 56.420 58.000 -0.364 0.000 0.930 20 F CB 0.977 39.771 39.000 -0.343 0.000 1.146 20 F HN 0.724 nan 8.300 nan 0.000 0.447 21 A N 3.035 125.830 122.820 -0.041 0.000 2.586 21 A HA 0.708 5.028 4.320 0.000 0.000 0.291 21 A C -1.390 176.117 177.584 -0.128 0.000 1.062 21 A CA -0.218 51.674 52.037 -0.241 0.000 0.666 21 A CB 1.089 19.974 19.000 -0.191 0.000 1.281 21 A HN 1.130 nan 8.150 nan 0.000 0.421 22 S N -0.003 115.586 115.700 -0.185 0.000 2.689 22 S HA 0.792 5.262 4.470 0.000 0.000 0.306 22 S C -2.179 172.361 174.600 -0.101 0.000 1.104 22 S CA -1.256 56.894 58.200 -0.084 0.000 0.973 22 S CB 1.458 64.623 63.200 -0.059 0.000 1.121 22 S HN 0.400 nan 8.310 nan 0.000 0.523 23 P HA -0.022 nan 4.420 nan 0.000 0.220 23 P C 0.883 178.136 177.300 -0.079 0.000 1.144 23 P CA 1.322 64.389 63.100 -0.055 0.000 0.800 23 P CB -0.216 31.466 31.700 -0.029 0.000 0.772 24 T N -2.598 111.894 114.554 -0.103 0.000 3.056 24 T HA 0.067 4.417 4.350 0.000 0.000 0.243 24 T C 0.769 175.353 174.700 -0.193 0.000 0.995 24 T CA 0.133 62.161 62.100 -0.121 0.000 1.091 24 T CB 0.262 69.074 68.868 -0.093 0.000 0.990 24 T HN 0.095 nan 8.240 nan 0.000 0.464 25 Q N 1.072 120.699 119.800 -0.289 0.000 2.306 25 Q HA 0.619 4.959 4.340 0.000 0.000 0.265 25 Q C -1.710 173.912 176.000 -0.630 0.000 1.022 25 Q CA -0.575 54.935 55.803 -0.489 0.000 0.853 25 Q CB 2.362 30.690 28.738 -0.682 0.000 1.327 25 Q HN 0.143 nan 8.270 nan 0.000 0.449 26 V N 5.488 125.025 119.914 -0.629 0.000 2.349 26 V HA 0.301 4.421 4.120 0.000 0.000 0.284 26 V C -0.626 175.098 176.094 -0.618 0.000 1.014 26 V CA -0.151 61.828 62.300 -0.535 0.000 0.826 26 V CB 0.586 32.234 31.823 -0.293 0.000 1.009 26 V HN 0.956 nan 8.190 nan 0.000 0.431 27 F N 5.777 125.449 119.950 -0.464 0.000 2.179 27 F HA 0.376 4.903 4.527 0.000 0.000 0.292 27 F C 0.496 175.853 175.800 -0.737 0.000 1.089 27 F CA 0.650 58.296 58.000 -0.590 0.000 1.295 27 F CB 0.114 38.680 39.000 -0.724 0.000 1.041 27 F HN 0.393 nan 8.300 nan 0.000 0.487 28 F N -0.117 119.831 119.950 -0.004 0.000 2.529 28 F HA 0.355 4.882 4.527 0.000 0.000 0.320 28 F C -0.503 175.230 175.800 -0.112 0.000 1.118 28 F CA -1.138 56.842 58.000 -0.034 0.000 0.915 28 F CB 1.322 40.290 39.000 -0.054 0.000 1.161 28 F HN -0.320 nan 8.300 nan 0.000 0.445 29 N N 0.932 119.697 118.700 0.108 0.000 2.524 29 N HA 0.257 4.997 4.740 0.000 0.000 0.261 29 N C -0.446 175.114 175.510 0.084 0.000 0.998 29 N CA -0.151 52.926 53.050 0.045 0.000 0.915 29 N CB 1.101 39.588 38.487 0.001 0.000 1.187 29 N HN 0.519 nan 8.380 nan 0.000 0.507 30 S N 0.473 116.217 115.700 0.073 0.000 3.521 30 S HA -0.199 4.271 4.470 0.000 0.000 0.362 30 S C -0.004 174.673 174.600 0.129 0.000 1.044 30 S CA 0.860 59.114 58.200 0.090 0.000 1.091 30 S CB -1.531 61.705 63.200 0.060 0.000 0.908 30 S HN 0.830 nan 8.310 nan 0.000 0.473 31 A N 1.448 124.387 122.820 0.198 0.000 2.331 31 A HA 0.543 4.863 4.320 0.000 0.000 0.283 31 A C 0.410 178.101 177.584 0.179 0.000 1.142 31 A CA -0.622 51.550 52.037 0.225 0.000 0.812 31 A CB 0.329 19.559 19.000 0.384 0.000 1.074 31 A HN 0.427 nan 8.150 nan 0.000 0.497 32 N N 2.067 120.845 118.700 0.129 0.000 2.466 32 N HA 0.187 4.927 4.740 0.000 0.000 0.263 32 N C -0.667 174.881 175.510 0.063 0.000 1.178 32 N CA 0.227 53.328 53.050 0.085 0.000 0.983 32 N CB 0.809 39.337 38.487 0.068 0.000 1.331 32 N HN 0.317 nan 8.380 nan 0.000 0.500 33 V N 2.545 122.471 119.914 0.021 0.000 2.732 33 V HA 0.271 4.392 4.120 0.000 0.000 0.310 33 V C 1.715 177.770 176.094 -0.065 0.000 1.053 33 V CA -0.748 61.517 62.300 -0.058 0.000 0.957 33 V CB 2.216 33.911 31.823 -0.214 0.000 1.018 33 V HN 0.602 nan 8.190 nan 0.000 0.452 34 R N 2.576 123.048 120.500 -0.046 0.000 2.100 34 R HA 0.193 4.533 4.340 0.000 0.000 0.220 34 R C 0.638 176.909 176.300 -0.047 0.000 1.091 34 R CA 0.460 56.542 56.100 -0.030 0.000 0.986 34 R CB 0.440 30.734 30.300 -0.009 0.000 0.888 34 R HN 0.655 nan 8.270 nan 0.000 0.444 35 Q N 0.117 119.884 119.800 -0.054 0.000 2.527 35 Q HA 0.411 4.751 4.340 0.000 0.000 0.280 35 Q C -2.110 173.782 176.000 -0.179 0.000 0.977 35 Q CA -0.760 55.018 55.803 -0.040 0.000 0.837 35 Q CB 2.825 31.635 28.738 0.120 0.000 1.454 35 Q HN 0.061 nan 8.270 nan 0.000 0.387 36 V N 2.248 121.982 119.914 -0.299 0.000 2.760 36 V HA 0.458 4.578 4.120 0.000 0.000 0.309 36 V C -1.304 174.577 176.094 -0.355 0.000 1.077 36 V CA -0.817 61.180 62.300 -0.504 0.000 0.910 36 V CB 2.159 33.431 31.823 -0.918 0.000 1.008 36 V HN 0.738 nan 8.190 nan 0.000 0.424 37 D N 2.914 123.106 120.400 -0.346 0.000 2.217 37 D HA 0.634 5.275 4.640 0.000 0.000 0.243 37 D C -0.892 175.210 176.300 -0.330 0.000 1.054 37 D CA -0.135 53.707 54.000 -0.264 0.000 0.838 37 D CB 2.754 43.459 40.800 -0.159 0.000 1.162 37 D HN 0.250 nan 8.370 nan 0.000 0.472 38 V N 3.249 122.917 119.914 -0.411 0.000 2.735 38 V HA 0.370 4.490 4.120 0.000 0.000 0.310 38 V C -2.466 173.407 176.094 -0.367 0.000 1.061 38 V CA -1.808 60.229 62.300 -0.438 0.000 0.913 38 V CB 2.629 34.097 31.823 -0.593 0.000 1.005 38 V HN 0.377 nan 8.190 nan 0.000 0.428 39 P HA 0.385 nan 4.420 nan 0.000 0.291 39 P C -0.574 176.644 177.300 -0.136 0.000 1.340 39 P CA -0.052 62.946 63.100 -0.171 0.000 0.799 39 P CB 0.757 32.355 31.700 -0.171 0.000 0.917 40 T N 2.315 116.830 114.554 -0.064 0.000 2.950 40 T HA 0.189 4.539 4.350 0.000 0.000 0.288 40 T C 1.465 176.188 174.700 0.037 0.000 1.035 40 T CA -0.507 61.598 62.100 0.009 0.000 1.028 40 T CB 1.126 70.088 68.868 0.155 0.000 1.109 40 T HN 0.231 nan 8.240 nan 0.000 0.514 41 Q N 1.290 121.116 119.800 0.044 0.000 2.248 41 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 41 Q C 1.071 177.099 176.000 0.046 0.000 0.984 41 Q CA 1.341 57.167 55.803 0.038 0.000 0.875 41 Q CB -0.457 28.302 28.738 0.036 0.000 0.910 41 Q HN 0.861 nan 8.270 nan 0.000 0.433 42 T N -2.028 112.568 114.554 0.071 0.000 3.155 42 T HA 0.622 4.972 4.350 0.000 0.000 0.384 42 T C 0.359 175.118 174.700 0.099 0.000 1.351 42 T CA -0.060 62.079 62.100 0.065 0.000 1.198 42 T CB 1.113 70.009 68.868 0.047 0.000 1.106 42 T HN 0.412 nan 8.240 nan 0.000 0.564 43 G N 1.614 110.463 108.800 0.082 0.000 2.725 43 G HA2 0.375 4.335 3.960 0.000 0.000 0.220 43 G HA3 0.375 4.335 3.960 0.000 0.000 0.220 43 G C -0.336 174.639 174.900 0.125 0.000 1.357 43 G CA -0.401 44.760 45.100 0.101 0.000 0.866 43 G HN 1.872 nan 8.290 nan 0.000 0.548 44 A N -0.186 122.714 122.820 0.132 0.000 2.457 44 A HA 0.830 5.150 4.320 0.000 0.000 0.283 44 A C -0.490 177.163 177.584 0.116 0.000 1.166 44 A CA 0.254 52.325 52.037 0.056 0.000 0.740 44 A CB 0.338 19.336 19.000 -0.003 0.000 1.181 44 A HN 2.113 nan 8.150 nan 0.000 0.446 45 F N 0.709 120.631 119.950 -0.047 0.000 2.538 45 F HA 0.849 5.376 4.527 0.000 0.000 0.325 45 F C 0.448 176.207 175.800 -0.068 0.000 1.066 45 F CA -1.173 56.803 58.000 -0.039 0.000 0.946 45 F CB 1.632 40.624 39.000 -0.014 0.000 1.199 45 F HN 0.510 nan 8.300 nan 0.000 0.473 46 G N 3.422 112.303 108.800 0.135 0.000 2.350 46 G HA2 0.509 4.469 3.960 0.000 0.000 0.306 46 G HA3 0.509 4.469 3.960 0.000 0.000 0.306 46 G C -0.849 174.116 174.900 0.107 0.000 1.094 46 G CA -0.439 44.686 45.100 0.042 0.000 0.953 46 G HN 0.549 nan 8.290 nan 0.000 0.420 47 I N 2.503 123.054 120.570 -0.032 0.000 2.496 47 I HA 0.135 4.305 4.170 0.000 0.000 0.285 47 I C 0.316 176.431 176.117 -0.003 0.000 1.080 47 I CA -0.291 60.998 61.300 -0.019 0.000 1.404 47 I CB 1.280 39.191 38.000 -0.148 0.000 1.403 47 I HN 0.134 nan 8.210 nan 0.000 0.539 48 L N 6.273 127.550 121.223 0.089 0.000 2.331 48 L HA 0.480 4.820 4.340 0.000 0.000 0.275 48 L C 1.308 178.204 176.870 0.043 0.000 1.022 48 L CA -0.548 54.322 54.840 0.051 0.000 0.812 48 L CB 1.753 43.850 42.059 0.065 0.000 1.257 48 L HN 0.765 nan 8.230 nan 0.000 0.435 49 A N 3.973 126.798 122.820 0.009 0.000 2.310 49 A HA -0.004 4.316 4.320 0.000 0.000 0.216 49 A C 0.958 178.562 177.584 0.033 0.000 1.197 49 A CA 1.726 53.770 52.037 0.012 0.000 0.690 49 A CB -0.611 18.391 19.000 0.004 0.000 0.779 49 A HN 0.948 nan 8.150 nan 0.000 0.496 50 A N -1.189 121.662 122.820 0.051 0.000 3.339 50 A HA 0.428 4.748 4.320 0.000 0.000 0.219 50 A C -0.125 177.503 177.584 0.073 0.000 0.974 50 A CA -0.412 51.655 52.037 0.050 0.000 1.050 50 A CB -0.115 18.897 19.000 0.020 0.000 1.271 50 A HN 0.482 nan 8.150 nan 0.000 0.565 51 H N 0.989 120.062 119.070 0.005 0.000 2.505 51 H HA 0.537 5.093 4.556 0.000 0.000 0.351 51 H C 0.331 175.660 175.328 0.001 0.000 1.151 51 H CA 0.695 56.746 56.048 0.005 0.000 1.339 51 H CB 1.881 31.659 29.762 0.028 0.000 1.483 51 H HN 0.476 nan 8.280 nan 0.000 0.558 52 V N 1.999 121.881 119.914 -0.054 0.000 2.963 52 V HA 0.223 4.343 4.120 0.000 0.000 0.306 52 V C -2.373 173.885 176.094 0.272 0.000 1.077 52 V CA -1.660 60.677 62.300 0.062 0.000 1.124 52 V CB -0.095 31.695 31.823 -0.055 0.000 0.987 52 V HN 0.658 nan 8.190 nan 0.000 0.487 53 P HA 0.238 nan 4.420 nan 0.000 0.263 53 P C -0.219 177.144 177.300 0.105 0.000 1.195 53 P CA 0.658 63.824 63.100 0.110 0.000 0.762 53 P CB 0.421 32.158 31.700 0.062 0.000 0.799 54 T N 2.964 117.568 114.554 0.083 0.000 2.843 54 T HA 0.664 5.014 4.350 0.000 0.000 0.302 54 T C -1.488 173.247 174.700 0.059 0.000 1.232 54 T CA -0.652 61.482 62.100 0.057 0.000 1.009 54 T CB 0.638 69.524 68.868 0.029 0.000 1.254 54 T HN 0.092 nan 8.240 nan 0.000 0.504 55 L N 2.992 124.250 121.223 0.058 0.000 2.362 55 L HA 0.748 5.088 4.340 0.000 0.000 0.271 55 L C -0.613 176.309 176.870 0.087 0.000 1.002 55 L CA -0.883 53.995 54.840 0.064 0.000 0.818 55 L CB 1.993 44.078 42.059 0.043 0.000 1.298 55 L HN 0.506 nan 8.230 nan 0.000 0.420 56 Q N 1.766 121.624 119.800 0.095 0.000 2.435 56 Q HA 0.467 4.807 4.340 0.000 0.000 0.282 56 Q C -1.235 174.799 176.000 0.057 0.000 1.020 56 Q CA -0.620 55.245 55.803 0.103 0.000 0.820 56 Q CB 3.255 32.117 28.738 0.207 0.000 1.436 56 Q HN 0.477 nan 8.270 nan 0.000 0.395 57 V N -0.415 119.526 119.914 0.045 0.000 2.483 57 V HA 0.599 4.719 4.120 0.000 0.000 0.295 57 V C 0.245 176.345 176.094 0.011 0.000 1.035 57 V CA -0.812 61.502 62.300 0.025 0.000 0.896 57 V CB 0.795 32.632 31.823 0.023 0.000 0.986 57 V HN 0.669 nan 8.190 nan 0.000 0.447 58 L N 3.646 124.864 121.223 -0.009 0.000 2.468 58 L HA 0.528 4.868 4.340 0.000 0.000 0.253 58 L C 0.631 177.486 176.870 -0.025 0.000 1.237 58 L CA -0.288 54.531 54.840 -0.035 0.000 0.823 58 L CB 0.218 42.244 42.059 -0.054 0.000 1.124 58 L HN 0.761 nan 8.230 nan 0.000 0.504 59 R N 0.196 120.666 120.500 -0.050 0.000 2.725 59 R HA 0.386 4.726 4.340 0.000 0.000 0.277 59 R C -2.620 173.630 176.300 -0.084 0.000 0.987 59 R CA -1.866 54.210 56.100 -0.040 0.000 0.901 59 R CB 2.303 32.586 30.300 -0.029 0.000 1.207 59 R HN 0.246 nan 8.270 nan 0.000 0.463 60 P HA 0.093 nan 4.420 nan 0.000 0.258 60 P C -0.494 176.698 177.300 -0.179 0.000 1.187 60 P CA 0.418 63.476 63.100 -0.071 0.000 0.767 60 P CB 0.775 32.532 31.700 0.095 0.000 0.770 61 G N 2.248 110.707 108.800 -0.567 0.000 2.450 61 G HA2 0.405 4.365 3.960 0.000 0.000 0.273 61 G HA3 0.405 4.365 3.960 0.000 0.000 0.273 61 G C -2.199 172.282 174.900 -0.699 0.000 1.221 61 G CA -0.412 44.421 45.100 -0.445 0.000 0.900 61 G HN 0.524 nan 8.290 nan 0.000 0.483 62 L N 0.062 121.112 121.223 -0.287 0.000 2.330 62 L HA 0.893 5.233 4.340 0.000 0.000 0.271 62 L C -0.566 176.207 176.870 -0.161 0.000 1.013 62 L CA -1.128 53.613 54.840 -0.166 0.000 0.816 62 L CB 1.980 44.030 42.059 -0.015 0.000 1.287 62 L HN 0.446 nan 8.230 nan 0.000 0.435 63 V N 4.052 123.908 119.914 -0.096 0.000 2.588 63 V HA 0.645 4.765 4.120 0.000 0.000 0.304 63 V C -0.921 175.141 176.094 -0.054 0.000 1.042 63 V CA -0.667 61.555 62.300 -0.130 0.000 0.877 63 V CB 2.135 33.844 31.823 -0.190 0.000 0.996 63 V HN 0.504 nan 8.190 nan 0.000 0.425 64 V N 4.845 124.656 119.914 -0.171 0.000 2.483 64 V HA 0.506 4.626 4.120 0.000 0.000 0.297 64 V C -0.423 175.438 176.094 -0.388 0.000 1.027 64 V CA -0.734 61.434 62.300 -0.220 0.000 0.855 64 V CB 1.870 33.534 31.823 -0.264 0.000 0.995 64 V HN 0.543 nan 8.190 nan 0.000 0.424 65 V N 4.695 124.459 119.914 -0.250 0.000 2.294 65 V HA 0.336 4.456 4.120 0.000 0.000 0.272 65 V C -0.030 175.896 176.094 -0.280 0.000 1.027 65 V CA -0.624 61.483 62.300 -0.322 0.000 0.823 65 V CB 0.428 32.151 31.823 -0.167 0.000 1.030 65 V HN 0.820 nan 8.190 nan 0.000 0.457 66 H N 3.911 122.902 119.070 -0.132 0.000 3.017 66 H HA 0.388 4.944 4.556 0.000 0.000 0.276 66 H C 0.665 175.952 175.328 -0.068 0.000 1.062 66 H CA 0.257 56.258 56.048 -0.078 0.000 1.486 66 H CB 0.851 30.562 29.762 -0.085 0.000 1.507 66 H HN 0.763 nan 8.280 nan 0.000 0.508 67 A N 2.972 125.847 122.820 0.091 0.000 2.346 67 A HA 0.008 4.328 4.320 0.000 0.000 0.255 67 A C 1.620 179.246 177.584 0.070 0.000 1.113 67 A CA -0.247 51.841 52.037 0.086 0.000 0.798 67 A CB 0.368 19.439 19.000 0.118 0.000 1.073 67 A HN 0.769 nan 8.150 nan 0.000 0.502 68 E N -0.281 119.961 120.200 0.070 0.000 2.268 68 E HA -0.129 4.221 4.350 0.000 0.000 0.195 68 E C -0.148 176.481 176.600 0.047 0.000 0.995 68 E CA 1.423 57.854 56.400 0.052 0.000 0.836 68 E CB 0.084 29.819 29.700 0.058 0.000 0.763 68 E HN 0.674 nan 8.360 nan 0.000 0.491 69 D N -1.091 119.344 120.400 0.058 0.000 2.795 69 D HA 0.239 4.879 4.640 0.000 0.000 0.335 69 D C 0.861 177.191 176.300 0.050 0.000 1.262 69 D CA 0.154 54.183 54.000 0.049 0.000 0.885 69 D CB -0.091 40.739 40.800 0.051 0.000 1.047 69 D HN 0.174 nan 8.370 nan 0.000 0.500 70 G N 1.693 110.522 108.800 0.047 0.000 2.596 70 G HA2 -0.360 3.600 3.960 0.000 0.000 0.304 70 G HA3 -0.360 3.600 3.960 0.000 0.000 0.304 70 G C 0.349 175.289 174.900 0.067 0.000 1.189 70 G CA 0.322 45.450 45.100 0.047 0.000 0.986 70 G HN 0.648 nan 8.290 nan 0.000 0.548 71 T N 2.160 116.747 114.554 0.053 0.000 2.232 71 T HA 0.224 4.574 4.350 0.000 0.000 0.177 71 T C 0.721 175.460 174.700 0.066 0.000 1.115 71 T CA 1.392 63.523 62.100 0.052 0.000 2.562 71 T CB -0.723 68.168 68.868 0.039 0.000 0.912 71 T HN 0.892 nan 8.240 nan 0.000 0.370 72 T N 4.203 118.800 114.554 0.071 0.000 2.889 72 T HA 0.419 4.769 4.350 0.000 0.000 0.291 72 T C 0.754 175.458 174.700 0.008 0.000 0.995 72 T CA -0.922 61.211 62.100 0.055 0.000 1.092 72 T CB 0.813 69.722 68.868 0.069 0.000 0.954 72 T HN 0.645 nan 8.240 nan 0.000 0.506 73 S N 2.896 118.610 115.700 0.023 0.000 2.554 73 S HA 0.565 5.035 4.470 0.000 0.000 0.278 73 S C -0.418 174.085 174.600 -0.161 0.000 1.242 73 S CA -1.122 57.048 58.200 -0.051 0.000 1.051 73 S CB 1.051 64.298 63.200 0.078 0.000 0.986 73 S HN 0.578 nan 8.310 nan 0.000 0.502 74 K N 0.920 121.093 120.400 -0.379 0.000 2.281 74 K HA 0.677 4.998 4.320 0.000 0.000 0.242 74 K C -1.605 174.596 176.600 -0.664 0.000 0.971 74 K CA -0.672 55.426 56.287 -0.315 0.000 0.834 74 K CB 1.305 33.717 32.500 -0.147 0.000 1.181 74 K HN 0.682 nan 8.250 nan 0.000 0.435 75 Y N -0.030 120.277 120.300 0.011 0.000 2.552 75 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 75 Y C -1.201 174.750 175.900 0.085 0.000 1.094 75 Y CA -1.025 57.090 58.100 0.025 0.000 1.028 75 Y CB 1.386 39.853 38.460 0.011 0.000 1.321 75 Y HN 0.488 nan 8.280 nan 0.000 0.456 76 F N 3.555 123.596 119.950 0.152 0.000 2.458 76 F HA 0.770 5.297 4.527 0.000 0.000 0.336 76 F C -0.744 175.138 175.800 0.137 0.000 1.114 76 F CA -0.952 57.112 58.000 0.106 0.000 0.987 76 F CB 1.049 40.086 39.000 0.062 0.000 1.130 76 F HN 0.333 nan 8.300 nan 0.000 0.458 77 V N 2.522 122.189 119.914 -0.412 0.000 2.823 77 V HA 0.550 4.670 4.120 0.000 0.000 0.312 77 V C 0.117 176.057 176.094 -0.256 0.000 1.072 77 V CA 0.103 62.321 62.300 -0.137 0.000 0.937 77 V CB 1.235 33.024 31.823 -0.057 0.000 1.013 77 V HN 0.875 nan 8.190 nan 0.000 0.430 78 S N 2.120 117.834 115.700 0.024 0.000 2.475 78 S HA 0.376 4.846 4.470 0.000 0.000 0.224 78 S C 0.736 175.345 174.600 0.015 0.000 1.042 78 S CA 0.644 58.888 58.200 0.073 0.000 0.935 78 S CB -0.281 63.004 63.200 0.142 0.000 0.801 78 S HN 2.038 nan 8.310 nan 0.000 0.509 79 S N -1.734 113.975 115.700 0.014 0.000 2.654 79 S HA 0.730 5.200 4.470 0.000 0.000 0.267 79 S C 0.062 174.677 174.600 0.025 0.000 1.151 79 S CA -0.521 57.686 58.200 0.011 0.000 0.873 79 S CB 0.576 63.792 63.200 0.026 0.000 1.181 79 S HN 1.688 nan 8.310 nan 0.000 0.489 80 G N 0.535 109.348 108.800 0.022 0.000 2.250 80 G HA2 0.456 4.416 3.960 0.000 0.000 0.196 80 G HA3 0.456 4.416 3.960 0.000 0.000 0.196 80 G C -0.530 174.383 174.900 0.021 0.000 1.308 80 G CA 0.516 45.635 45.100 0.032 0.000 1.207 80 G HN 2.268 nan 8.290 nan 0.000 0.505 81 S N -1.962 113.754 115.700 0.026 0.000 2.618 81 S HA 0.866 5.336 4.470 0.000 0.000 0.277 81 S C -1.305 173.300 174.600 0.008 0.000 1.138 81 S CA 0.064 58.275 58.200 0.017 0.000 0.844 81 S CB 1.936 65.151 63.200 0.025 0.000 1.127 81 S HN 2.246 nan 8.310 nan 0.000 0.474 82 V N 0.768 120.684 119.914 0.004 0.000 2.971 82 V HA 0.849 4.969 4.120 0.000 0.000 0.309 82 V C -1.477 174.634 176.094 0.027 0.000 1.130 82 V CA -0.022 62.274 62.300 -0.006 0.000 0.964 82 V CB 2.230 34.002 31.823 -0.086 0.000 1.029 82 V HN 1.225 nan 8.190 nan 0.000 0.427 83 T N 4.793 119.367 114.554 0.034 0.000 2.971 83 T HA 0.591 4.941 4.350 0.000 0.000 0.304 83 T C -1.230 173.496 174.700 0.044 0.000 1.038 83 T CA -0.414 61.712 62.100 0.043 0.000 1.007 83 T CB 1.633 70.525 68.868 0.039 0.000 1.055 83 T HN 0.566 nan 8.240 nan 0.000 0.451 84 V N 4.464 124.403 119.914 0.041 0.000 2.444 84 V HA 0.508 4.628 4.120 0.000 0.000 0.294 84 V C -0.253 175.873 176.094 0.052 0.000 1.022 84 V CA -0.981 61.342 62.300 0.038 0.000 0.850 84 V CB 1.638 33.460 31.823 -0.002 0.000 0.992 84 V HN 0.804 nan 8.190 nan 0.000 0.426 85 N N 2.622 121.354 118.700 0.053 0.000 2.459 85 N HA 0.508 5.248 4.740 0.000 0.000 0.288 85 N C 1.124 176.666 175.510 0.052 0.000 1.186 85 N CA -0.091 52.989 53.050 0.049 0.000 0.917 85 N CB 2.347 40.858 38.487 0.041 0.000 1.219 85 N HN 0.614 nan 8.380 nan 0.000 0.525 86 A N 0.391 123.237 122.820 0.043 0.000 1.908 86 A HA -0.147 4.173 4.320 0.000 0.000 0.218 86 A C 0.593 178.199 177.584 0.036 0.000 1.181 86 A CA 1.333 53.394 52.037 0.038 0.000 0.627 86 A CB -0.710 18.308 19.000 0.029 0.000 0.818 86 A HN 0.836 nan 8.150 nan 0.000 0.445 87 D N -0.168 120.253 120.400 0.034 0.000 2.382 87 D HA 0.101 4.741 4.640 0.000 0.000 0.245 87 D C -0.210 176.115 176.300 0.041 0.000 1.120 87 D CA 0.065 54.085 54.000 0.033 0.000 0.890 87 D CB 0.856 41.674 40.800 0.030 0.000 1.201 87 D HN 0.002 nan 8.370 nan 0.000 0.433 88 S N 0.436 116.160 115.700 0.041 0.000 3.054 88 S HA -0.017 4.453 4.470 0.000 0.000 0.243 88 S C 0.573 175.206 174.600 0.055 0.000 1.013 88 S CA -0.288 57.940 58.200 0.048 0.000 1.119 88 S CB -0.868 62.357 63.200 0.042 0.000 0.838 88 S HN 0.560 nan 8.310 nan 0.000 0.505 89 S N 0.717 116.451 115.700 0.056 0.000 2.513 89 S HA 0.570 5.040 4.470 0.000 0.000 0.276 89 S C -0.328 174.319 174.600 0.079 0.000 1.254 89 S CA -0.613 57.628 58.200 0.068 0.000 1.053 89 S CB 1.224 64.457 63.200 0.055 0.000 0.958 89 S HN 0.028 nan 8.310 nan 0.000 0.491 90 V N 4.803 124.788 119.914 0.119 0.000 2.487 90 V HA 0.508 4.628 4.120 0.000 0.000 0.298 90 V C -0.805 175.388 176.094 0.165 0.000 1.028 90 V CA -0.665 61.726 62.300 0.152 0.000 0.860 90 V CB 1.775 33.717 31.823 0.198 0.000 0.991 90 V HN 0.991 nan 8.190 nan 0.000 0.427 91 Q N 5.033 124.892 119.800 0.099 0.000 2.325 91 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 91 Q C -1.460 174.572 176.000 0.053 0.000 1.020 91 Q CA -0.895 54.933 55.803 0.042 0.000 0.785 91 Q CB 2.746 31.498 28.738 0.022 0.000 1.259 91 Q HN 0.540 nan 8.270 nan 0.000 0.452 92 L N 4.045 125.286 121.223 0.031 0.000 2.305 92 L HA 0.513 4.853 4.340 0.000 0.000 0.284 92 L C -1.540 175.457 176.870 0.212 0.000 1.013 92 L CA -0.526 54.359 54.840 0.075 0.000 0.819 92 L CB 1.090 43.122 42.059 -0.046 0.000 1.227 92 L HN 0.686 nan 8.230 nan 0.000 0.417 93 L N 5.825 127.137 121.223 0.149 0.000 2.372 93 L HA 0.823 5.163 4.340 0.000 0.000 0.273 93 L C -0.386 176.565 176.870 0.136 0.000 0.989 93 L CA -0.596 54.325 54.840 0.135 0.000 0.841 93 L CB 1.623 43.720 42.059 0.062 0.000 1.225 93 L HN 0.735 nan 8.230 nan 0.000 0.414 94 A N 1.878 124.802 122.820 0.174 0.000 2.342 94 A HA 0.420 4.740 4.320 0.000 0.000 0.323 94 A C 0.729 178.368 177.584 0.091 0.000 1.125 94 A CA -0.498 51.625 52.037 0.143 0.000 0.785 94 A CB 1.673 20.807 19.000 0.224 0.000 1.221 94 A HN 0.880 nan 8.150 nan 0.000 0.463 95 E N 0.887 121.128 120.200 0.069 0.000 2.038 95 E HA -0.185 4.165 4.350 0.000 0.000 0.195 95 E C 0.262 176.900 176.600 0.063 0.000 1.000 95 E CA 1.751 58.182 56.400 0.053 0.000 0.803 95 E CB 0.103 29.831 29.700 0.047 0.000 0.750 95 E HN 0.663 nan 8.360 nan 0.000 0.448 96 E N -0.935 119.320 120.200 0.092 0.000 2.222 96 E HA 0.573 4.923 4.350 0.000 0.000 0.267 96 E C -1.848 174.855 176.600 0.171 0.000 0.884 96 E CA -0.571 55.899 56.400 0.116 0.000 0.764 96 E CB 1.968 31.739 29.700 0.118 0.000 1.169 96 E HN 0.204 nan 8.360 nan 0.000 0.413 97 A N 3.423 126.363 122.820 0.201 0.000 2.476 97 A HA 0.591 4.911 4.320 0.000 0.000 0.280 97 A C -1.282 176.498 177.584 0.327 0.000 1.081 97 A CA -0.442 51.762 52.037 0.278 0.000 0.753 97 A CB 0.554 19.742 19.000 0.314 0.000 1.248 97 A HN 0.693 nan 8.150 nan 0.000 0.424 98 V N 0.355 120.450 119.914 0.301 0.000 2.735 98 V HA 0.913 5.033 4.120 0.000 0.000 0.310 98 V C 0.099 176.330 176.094 0.229 0.000 1.061 98 V CA -0.204 62.251 62.300 0.257 0.000 0.913 98 V CB 1.377 33.305 31.823 0.175 0.000 1.005 98 V HN 1.206 nan 8.190 nan 0.000 0.428 99 T N 1.616 116.274 114.554 0.173 0.000 2.851 99 T HA 0.425 4.775 4.350 0.000 0.000 0.298 99 T C 1.195 175.921 174.700 0.043 0.000 0.977 99 T CA -0.306 61.835 62.100 0.068 0.000 1.126 99 T CB 0.802 69.678 68.868 0.013 0.000 0.916 99 T HN 0.744 nan 8.240 nan 0.000 0.529 100 L N 1.647 122.884 121.223 0.023 0.000 2.211 100 L HA -0.173 4.167 4.340 0.000 0.000 0.216 100 L C 2.699 179.558 176.870 -0.018 0.000 1.092 100 L CA 1.651 56.490 54.840 -0.002 0.000 0.767 100 L CB -0.889 41.166 42.059 -0.005 0.000 0.894 100 L HN 0.807 nan 8.230 nan 0.000 0.437 101 D N 1.402 121.792 120.400 -0.017 0.000 2.228 101 D HA -0.221 4.419 4.640 0.000 0.000 0.203 101 D C 1.817 178.114 176.300 -0.005 0.000 0.988 101 D CA 1.761 55.753 54.000 -0.013 0.000 0.864 101 D CB 0.103 40.897 40.800 -0.010 0.000 0.928 101 D HN 0.579 nan 8.370 nan 0.000 0.469 102 M N -0.930 118.673 119.600 0.004 0.000 2.475 102 M HA 0.321 4.801 4.480 0.000 0.000 0.283 102 M C -0.062 176.230 176.300 -0.012 0.000 1.165 102 M CA -0.222 55.081 55.300 0.005 0.000 0.976 102 M CB 0.716 33.331 32.600 0.025 0.000 1.428 102 M HN -0.242 nan 8.290 nan 0.000 0.495 103 L N 0.000 121.203 121.223 -0.034 0.000 2.949 103 L HA 0.000 4.340 4.340 0.000 0.000 0.249 103 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 103 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502