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 2xtg_1_L DATA FIRST_RESID 54 DATA SEQUENCE FDVILKAAGA NKVAVIKAVR GATGLGLKEA KDLVESAPAA LKEGVSKDDA DATA SEQUENCE EALKKALEEA GAEVEVK 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 54 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 54 F C 0.000 175.800 175.800 -0.000 0.000 0.967 54 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 54 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 55 D N 1.886 122.362 120.400 0.126 0.000 2.248 55 D HA 0.736 5.376 4.640 0.000 0.000 0.246 55 D C -1.047 175.308 176.300 0.092 0.000 1.027 55 D CA -0.337 53.711 54.000 0.081 0.000 0.853 55 D CB 2.540 43.358 40.800 0.030 0.000 1.243 55 D HN 0.180 nan 8.370 nan 0.000 0.462 56 V N 2.630 122.584 119.914 0.066 0.000 2.349 56 V HA 0.429 4.549 4.120 0.000 0.000 0.284 56 V C 0.091 176.206 176.094 0.035 0.000 1.014 56 V CA -0.670 61.663 62.300 0.054 0.000 0.826 56 V CB 0.696 32.548 31.823 0.047 0.000 1.009 56 V HN 0.429 nan 8.190 nan 0.000 0.431 57 I N 4.702 125.291 120.570 0.031 0.000 2.577 57 I HA 0.526 4.696 4.170 0.000 0.000 0.305 57 I C -0.402 175.725 176.117 0.018 0.000 0.986 57 I CA -0.811 60.502 61.300 0.022 0.000 1.189 57 I CB 2.159 40.171 38.000 0.019 0.000 1.355 57 I HN 0.505 nan 8.210 nan 0.000 0.476 58 L N 5.422 126.653 121.223 0.013 0.000 2.305 58 L HA 0.413 4.753 4.340 0.000 0.000 0.284 58 L C 0.343 177.218 176.870 0.009 0.000 1.013 58 L CA -0.237 54.609 54.840 0.011 0.000 0.819 58 L CB 0.838 42.903 42.059 0.009 0.000 1.227 58 L HN 0.599 nan 8.230 nan 0.000 0.417 59 K N 4.062 124.467 120.400 0.009 0.000 2.157 59 K HA 0.418 4.738 4.320 0.000 0.000 0.207 59 K C 0.094 176.698 176.600 0.006 0.000 1.030 59 K CA 0.502 56.794 56.287 0.007 0.000 0.965 59 K CB 0.283 32.787 32.500 0.008 0.000 0.877 59 K HN 0.621 nan 8.250 nan 0.000 0.460 60 A N 0.496 123.320 122.820 0.005 0.000 2.335 60 A HA 0.589 4.909 4.320 0.000 0.000 0.304 60 A C 0.391 177.977 177.584 0.004 0.000 1.118 60 A CA -0.343 51.697 52.037 0.004 0.000 0.757 60 A CB 1.486 20.488 19.000 0.004 0.000 1.188 60 A HN 0.269 nan 8.150 nan 0.000 0.460 61 A N 2.077 124.899 122.820 0.003 0.000 2.019 61 A HA 0.396 4.716 4.320 0.000 0.000 0.219 61 A C 1.779 179.365 177.584 0.002 0.000 1.164 61 A CA 2.158 54.197 52.037 0.003 0.000 0.644 61 A CB -0.965 18.037 19.000 0.003 0.000 0.805 61 A HN 2.885 nan 8.150 nan 0.000 0.449 62 G N -2.061 106.740 108.800 0.002 0.000 2.584 62 G HA2 0.179 4.139 3.960 0.000 0.000 0.229 62 G HA3 0.179 4.139 3.960 0.000 0.000 0.229 62 G C 0.574 175.475 174.900 0.002 0.000 1.320 62 G CA 0.165 45.267 45.100 0.002 0.000 0.891 62 G HN 1.621 nan 8.290 nan 0.000 0.573 63 A N 0.210 123.030 122.820 0.001 0.000 2.648 63 A HA 0.547 4.867 4.320 0.000 0.000 0.269 63 A C 0.797 178.381 177.584 0.001 0.000 1.392 63 A CA 1.017 53.054 52.037 0.001 0.000 1.019 63 A CB -0.584 18.416 19.000 0.001 0.000 1.009 63 A HN 1.186 nan 8.150 nan 0.000 0.565 64 N N -0.068 118.632 118.700 0.001 0.000 2.635 64 N HA 0.079 4.819 4.740 0.000 0.000 0.252 64 N C 0.366 175.877 175.510 0.001 0.000 1.589 64 N CA -0.127 52.923 53.050 0.001 0.000 0.828 64 N CB 0.287 38.774 38.487 0.000 0.000 1.403 64 N HN 0.397 nan 8.380 nan 0.000 0.518 65 K N -0.407 119.993 120.400 0.001 0.000 2.283 65 K HA 0.024 4.344 4.320 0.000 0.000 0.202 65 K C 1.411 178.011 176.600 0.001 0.000 1.048 65 K CA 0.771 57.059 56.287 0.001 0.000 0.948 65 K CB 0.446 32.947 32.500 0.001 0.000 0.742 65 K HN 0.073 nan 8.250 nan 0.000 0.458 66 V N 1.120 121.035 119.914 0.001 0.000 2.214 66 V HA -0.312 3.808 4.120 0.000 0.000 0.245 66 V C 2.329 178.423 176.094 0.001 0.000 1.047 66 V CA 2.262 64.562 62.300 0.001 0.000 0.998 66 V CB -0.782 31.041 31.823 0.000 0.000 0.633 66 V HN 0.443 nan 8.190 nan 0.000 0.446 67 A N -0.660 122.160 122.820 0.000 0.000 1.933 67 A HA -0.156 4.164 4.320 0.000 0.000 0.218 67 A C 2.367 179.951 177.584 0.000 0.000 1.175 67 A CA 2.079 54.116 52.037 0.000 0.000 0.628 67 A CB -0.729 18.271 19.000 -0.000 0.000 0.814 67 A HN 0.332 nan 8.150 nan 0.000 0.444 68 V N 0.080 119.994 119.914 0.001 0.000 2.233 68 V HA -0.302 3.818 4.120 0.000 0.000 0.247 68 V C 2.403 178.498 176.094 0.002 0.000 1.050 68 V CA 2.225 64.525 62.300 0.002 0.000 1.010 68 V CB -0.699 31.125 31.823 0.002 0.000 0.637 68 V HN 0.592 nan 8.190 nan 0.000 0.444 69 I N -0.449 120.122 120.570 0.002 0.000 2.315 69 I HA -0.329 3.841 4.170 0.000 0.000 0.251 69 I C 2.517 178.635 176.117 0.001 0.000 1.125 69 I CA 1.728 63.029 61.300 0.002 0.000 1.392 69 I CB -0.349 37.652 38.000 0.001 0.000 1.065 69 I HN 0.339 nan 8.210 nan 0.000 0.424 70 K N 0.516 120.917 120.400 0.001 0.000 2.001 70 K HA -0.118 4.202 4.320 0.000 0.000 0.208 70 K C 2.308 178.909 176.600 0.001 0.000 1.048 70 K CA 1.444 57.732 56.287 0.001 0.000 0.932 70 K CB -0.376 32.124 32.500 0.000 0.000 0.715 70 K HN 0.300 nan 8.250 nan 0.000 0.437 71 A N 1.482 124.302 122.820 0.001 0.000 1.917 71 A HA -0.170 4.150 4.320 0.000 0.000 0.219 71 A C 2.428 180.013 177.584 0.002 0.000 1.182 71 A CA 1.734 53.772 52.037 0.001 0.000 0.633 71 A CB -0.871 18.129 19.000 0.001 0.000 0.819 71 A HN 0.077 nan 8.150 nan 0.000 0.448 72 V N 1.078 120.994 119.914 0.003 0.000 2.216 72 V HA -0.341 3.779 4.120 0.000 0.000 0.242 72 V C 2.713 178.809 176.094 0.003 0.000 1.042 72 V CA 2.674 64.976 62.300 0.003 0.000 0.991 72 V CB -1.030 30.795 31.823 0.003 0.000 0.633 72 V HN 0.858 nan 8.190 nan 0.000 0.449 73 R N 1.743 122.245 120.500 0.003 0.000 2.139 73 R HA -0.082 4.258 4.340 0.000 0.000 0.243 73 R C 2.121 178.422 176.300 0.002 0.000 1.145 73 R CA 2.041 58.142 56.100 0.002 0.000 0.976 73 R CB -1.447 28.854 30.300 0.002 0.000 0.866 73 R HN 0.431 nan 8.270 nan 0.000 0.449 74 G N 0.109 108.910 108.800 0.002 0.000 2.408 74 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 74 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 74 G C 1.593 176.494 174.900 0.002 0.000 1.150 74 G CA 0.525 45.626 45.100 0.001 0.000 0.776 74 G HN 0.512 nan 8.290 nan 0.000 0.542 75 A N 0.144 122.965 122.820 0.003 0.000 1.975 75 A HA 0.212 4.532 4.320 0.000 0.000 0.215 75 A C 2.410 179.997 177.584 0.005 0.000 1.170 75 A CA 2.270 54.309 52.037 0.004 0.000 0.656 75 A CB -0.369 18.633 19.000 0.005 0.000 0.821 75 A HN 0.485 nan 8.150 nan 0.000 0.449 76 T N -5.565 108.991 114.554 0.004 0.000 3.587 76 T HA 0.482 4.832 4.350 0.000 0.000 0.221 76 T C 1.378 176.080 174.700 0.004 0.000 0.921 76 T CA 1.314 63.417 62.100 0.004 0.000 1.426 76 T CB 0.021 68.892 68.868 0.005 0.000 1.340 76 T HN 1.531 nan 8.240 nan 0.000 0.423 77 G N 1.010 109.812 108.800 0.003 0.000 2.234 77 G HA2 -0.006 3.954 3.960 0.000 0.000 0.153 77 G HA3 -0.006 3.954 3.960 0.000 0.000 0.153 77 G C -0.142 174.760 174.900 0.002 0.000 1.013 77 G CA -0.244 44.858 45.100 0.002 0.000 0.712 77 G HN 0.650 nan 8.290 nan 0.000 0.491 78 L N 1.514 122.739 121.223 0.003 0.000 2.467 78 L HA 0.521 4.861 4.340 0.000 0.000 0.270 78 L C 1.658 178.530 176.870 0.002 0.000 1.205 78 L CA 0.166 55.008 54.840 0.003 0.000 0.828 78 L CB 0.447 42.508 42.059 0.003 0.000 1.101 78 L HN 0.213 nan 8.230 nan 0.000 0.479 79 G N 1.309 110.110 108.800 0.002 0.000 2.353 79 G HA2 0.063 4.023 3.960 0.000 0.000 0.239 79 G HA3 0.063 4.023 3.960 0.000 0.000 0.239 79 G C 0.839 175.740 174.900 0.002 0.000 1.295 79 G CA -0.524 44.577 45.100 0.002 0.000 0.884 79 G HN 0.638 nan 8.290 nan 0.000 0.537 80 L N 1.634 122.858 121.223 0.001 0.000 2.064 80 L HA -0.213 4.127 4.340 0.000 0.000 0.216 80 L C 2.796 179.667 176.870 0.001 0.000 1.077 80 L CA 2.518 57.358 54.840 0.001 0.000 0.766 80 L CB -0.403 41.657 42.059 0.001 0.000 0.890 80 L HN 0.800 nan 8.230 nan 0.000 0.435 81 K N -0.923 119.478 120.400 0.001 0.000 1.973 81 K HA -0.196 4.124 4.320 0.000 0.000 0.212 81 K C 2.017 178.618 176.600 0.002 0.000 1.047 81 K CA 1.604 57.892 56.287 0.001 0.000 0.937 81 K CB -0.244 32.257 32.500 0.001 0.000 0.721 81 K HN 0.320 nan 8.250 nan 0.000 0.440 82 E N 0.085 120.286 120.200 0.002 0.000 2.086 82 E HA -0.265 4.085 4.350 0.000 0.000 0.200 82 E C 1.940 178.541 176.600 0.002 0.000 1.012 82 E CA 1.534 57.935 56.400 0.002 0.000 0.812 82 E CB -0.225 29.476 29.700 0.002 0.000 0.743 82 E HN 0.482 nan 8.360 nan 0.000 0.453 83 A N 1.463 124.285 122.820 0.002 0.000 1.877 83 A HA -0.238 4.082 4.320 0.000 0.000 0.216 83 A C 2.109 179.694 177.584 0.002 0.000 1.186 83 A CA 1.950 53.989 52.037 0.003 0.000 0.620 83 A CB -0.447 18.555 19.000 0.002 0.000 0.822 83 A HN 0.164 nan 8.150 nan 0.000 0.443 84 K N -0.298 120.103 120.400 0.002 0.000 2.009 84 K HA -0.227 4.093 4.320 0.000 0.000 0.210 84 K C 1.495 178.096 176.600 0.002 0.000 1.049 84 K CA 1.890 58.178 56.287 0.002 0.000 0.929 84 K CB -0.307 32.194 32.500 0.002 0.000 0.714 84 K HN 0.425 nan 8.250 nan 0.000 0.440 85 D N 1.126 121.527 120.400 0.002 0.000 2.116 85 D HA -0.232 4.408 4.640 0.000 0.000 0.193 85 D C 2.027 178.328 176.300 0.002 0.000 0.998 85 D CA 1.256 55.257 54.000 0.002 0.000 0.836 85 D CB -0.390 40.412 40.800 0.002 0.000 0.951 85 D HN 0.258 nan 8.370 nan 0.000 0.449 86 L N 0.921 122.146 121.223 0.003 0.000 1.976 86 L HA -0.274 4.066 4.340 0.000 0.000 0.223 86 L C 2.445 179.317 176.870 0.003 0.000 1.081 86 L CA 1.641 56.483 54.840 0.003 0.000 0.784 86 L CB -0.336 41.725 42.059 0.004 0.000 0.896 86 L HN -0.100 nan 8.230 nan 0.000 0.438 87 V N -0.384 119.532 119.914 0.003 0.000 2.407 87 V HA -0.264 3.856 4.120 0.000 0.000 0.248 87 V C 2.330 178.426 176.094 0.003 0.000 1.055 87 V CA 2.105 64.407 62.300 0.003 0.000 1.049 87 V CB -0.713 31.111 31.823 0.003 0.000 0.662 87 V HN 0.508 nan 8.190 nan 0.000 0.455 88 E N 0.483 120.685 120.200 0.003 0.000 2.418 88 E HA -0.093 4.257 4.350 0.000 0.000 0.197 88 E C 1.712 178.314 176.600 0.002 0.000 1.026 88 E CA 1.073 57.475 56.400 0.002 0.000 0.862 88 E CB -0.048 29.653 29.700 0.002 0.000 0.799 88 E HN 0.710 nan 8.360 nan 0.000 0.518 89 S N -0.217 115.485 115.700 0.003 0.000 2.561 89 S HA 0.429 4.899 4.470 0.000 0.000 0.245 89 S C 0.472 175.074 174.600 0.003 0.000 1.001 89 S CA -0.504 57.697 58.200 0.003 0.000 1.002 89 S CB 0.476 63.677 63.200 0.002 0.000 0.805 89 S HN 0.170 nan 8.310 nan 0.000 0.458 90 A N 3.062 125.884 122.820 0.003 0.000 2.448 90 A HA 0.552 4.872 4.320 0.000 0.000 0.239 90 A C -1.622 175.964 177.584 0.004 0.000 1.080 90 A CA -0.891 51.148 52.037 0.004 0.000 0.779 90 A CB -0.623 18.380 19.000 0.004 0.000 1.026 90 A HN 0.541 nan 8.150 nan 0.000 0.499 91 P HA 0.537 nan 4.420 nan 0.000 0.274 91 P C -0.837 176.466 177.300 0.005 0.000 1.237 91 P CA -0.113 62.990 63.100 0.005 0.000 0.793 91 P CB 1.121 32.825 31.700 0.006 0.000 0.977 92 A N 0.703 123.527 122.820 0.006 0.000 2.427 92 A HA 0.644 4.964 4.320 0.000 0.000 0.298 92 A C -0.420 177.169 177.584 0.009 0.000 1.036 92 A CA -0.727 51.314 52.037 0.007 0.000 0.701 92 A CB 1.262 20.265 19.000 0.006 0.000 1.250 92 A HN 0.593 nan 8.150 nan 0.000 0.412 93 A N 2.078 124.903 122.820 0.009 0.000 2.491 93 A HA 0.488 4.808 4.320 0.000 0.000 0.261 93 A C 0.768 178.360 177.584 0.012 0.000 1.101 93 A CA -0.120 51.924 52.037 0.011 0.000 0.772 93 A CB -0.240 18.766 19.000 0.010 0.000 1.043 93 A HN 0.959 nan 8.150 nan 0.000 0.501 94 L N 1.386 122.618 121.223 0.015 0.000 2.168 94 L HA 0.108 4.448 4.340 0.000 0.000 0.203 94 L C 0.788 177.667 176.870 0.016 0.000 1.078 94 L CA 1.100 55.948 54.840 0.014 0.000 0.780 94 L CB -0.160 41.907 42.059 0.013 0.000 0.939 94 L HN 0.720 nan 8.230 nan 0.000 0.451 95 K N -0.486 119.927 120.400 0.021 0.000 2.536 95 K HA 0.531 4.851 4.320 0.000 0.000 0.269 95 K C -1.191 175.426 176.600 0.029 0.000 0.965 95 K CA -0.687 55.614 56.287 0.024 0.000 0.860 95 K CB 2.331 34.847 32.500 0.027 0.000 1.423 95 K HN -0.191 nan 8.250 nan 0.000 0.438 96 E N 0.205 120.421 120.200 0.027 0.000 2.274 96 E HA 0.334 4.684 4.350 0.000 0.000 0.269 96 E C -0.645 175.971 176.600 0.026 0.000 0.891 96 E CA -0.588 55.827 56.400 0.024 0.000 0.784 96 E CB 1.862 31.570 29.700 0.013 0.000 1.225 96 E HN 0.877 nan 8.360 nan 0.000 0.412 97 G N 1.791 110.610 108.800 0.032 0.000 2.341 97 G HA2 -0.204 3.756 3.960 0.000 0.000 0.278 97 G HA3 -0.204 3.756 3.960 0.000 0.000 0.278 97 G C -0.012 174.919 174.900 0.051 0.000 1.111 97 G CA 0.275 45.393 45.100 0.031 0.000 0.982 97 G HN 0.462 nan 8.290 nan 0.000 0.502 98 V N -1.949 118.014 119.914 0.082 0.000 2.881 98 V HA 0.943 5.063 4.120 0.000 0.000 0.316 98 V C 0.899 177.064 176.094 0.120 0.000 1.070 98 V CA -0.393 61.955 62.300 0.081 0.000 0.976 98 V CB 1.637 33.496 31.823 0.060 0.000 1.038 98 V HN 1.504 nan 8.190 nan 0.000 0.446 99 S N 1.424 117.171 115.700 0.078 0.000 2.568 99 S HA 0.145 4.615 4.470 0.000 0.000 0.282 99 S C 0.942 175.561 174.600 0.031 0.000 1.338 99 S CA -0.042 58.201 58.200 0.071 0.000 1.045 99 S CB 0.765 63.983 63.200 0.030 0.000 0.873 99 S HN 0.969 nan 8.310 nan 0.000 0.516 100 K N 1.751 122.140 120.400 -0.017 0.000 2.074 100 K HA -0.219 4.101 4.320 0.000 0.000 0.209 100 K C 1.000 177.463 176.600 -0.228 0.000 1.048 100 K CA 2.322 58.416 56.287 -0.321 0.000 0.926 100 K CB -0.785 31.381 32.500 -0.557 0.000 0.713 100 K HN 0.800 nan 8.250 nan 0.000 0.444 101 D N 0.711 121.039 120.400 -0.121 0.000 2.117 101 D HA -0.149 4.491 4.640 0.000 0.000 0.197 101 D C 1.627 177.885 176.300 -0.069 0.000 0.987 101 D CA 1.385 55.332 54.000 -0.088 0.000 0.829 101 D CB -0.134 40.636 40.800 -0.049 0.000 0.961 101 D HN 0.250 nan 8.370 nan 0.000 0.460 102 D N -0.121 120.251 120.400 -0.046 0.000 2.123 102 D HA -0.015 4.625 4.640 0.000 0.000 0.200 102 D C 2.095 178.377 176.300 -0.030 0.000 0.976 102 D CA 1.068 55.053 54.000 -0.026 0.000 0.831 102 D CB -0.334 40.463 40.800 -0.005 0.000 0.974 102 D HN 0.153 nan 8.370 nan 0.000 0.469 103 A N 0.923 123.719 122.820 -0.041 0.000 1.877 103 A HA -0.207 4.113 4.320 0.000 0.000 0.216 103 A C 2.094 179.643 177.584 -0.059 0.000 1.186 103 A CA 1.544 53.562 52.037 -0.033 0.000 0.620 103 A CB -0.562 18.428 19.000 -0.017 0.000 0.822 103 A HN 0.190 nan 8.150 nan 0.000 0.443 104 E N -0.488 119.647 120.200 -0.108 0.000 2.274 104 E HA -0.028 4.322 4.350 0.000 0.000 0.194 104 E C 2.132 178.698 176.600 -0.057 0.000 0.996 104 E CA 0.616 56.959 56.400 -0.094 0.000 0.840 104 E CB -0.153 29.468 29.700 -0.131 0.000 0.772 104 E HN 0.578 nan 8.360 nan 0.000 0.491 105 A N 1.066 123.856 122.820 -0.049 0.000 1.858 105 A HA -0.185 4.135 4.320 0.000 0.000 0.216 105 A C 2.092 179.663 177.584 -0.022 0.000 1.190 105 A CA 1.070 53.088 52.037 -0.032 0.000 0.617 105 A CB -0.662 18.322 19.000 -0.027 0.000 0.827 105 A HN 0.318 nan 8.150 nan 0.000 0.443 106 L N 0.070 121.283 121.223 -0.017 0.000 2.046 106 L HA -0.168 4.172 4.340 0.000 0.000 0.208 106 L C 2.367 179.231 176.870 -0.010 0.000 1.077 106 L CA 2.475 57.309 54.840 -0.009 0.000 0.747 106 L CB -0.518 41.539 42.059 -0.003 0.000 0.896 106 L HN 0.453 nan 8.230 nan 0.000 0.432 107 K N 0.383 120.774 120.400 -0.014 0.000 2.044 107 K HA -0.284 4.036 4.320 0.000 0.000 0.210 107 K C 2.097 178.690 176.600 -0.013 0.000 1.049 107 K CA 2.308 58.587 56.287 -0.012 0.000 0.927 107 K CB -0.141 32.348 32.500 -0.019 0.000 0.713 107 K HN 0.570 nan 8.250 nan 0.000 0.443 108 K N -0.449 119.940 120.400 -0.018 0.000 2.283 108 K HA -0.006 4.314 4.320 0.000 0.000 0.202 108 K C 1.904 178.498 176.600 -0.011 0.000 1.048 108 K CA 1.177 57.454 56.287 -0.016 0.000 0.948 108 K CB -0.123 32.365 32.500 -0.020 0.000 0.742 108 K HN 0.109 nan 8.250 nan 0.000 0.458 109 A N 1.818 124.632 122.820 -0.010 0.000 1.872 109 A HA -0.017 4.303 4.320 0.000 0.000 0.214 109 A C 2.201 179.782 177.584 -0.005 0.000 1.187 109 A CA 0.909 52.942 52.037 -0.007 0.000 0.614 109 A CB -0.467 18.529 19.000 -0.007 0.000 0.826 109 A HN 0.241 nan 8.150 nan 0.000 0.442 110 L N -0.104 121.117 121.223 -0.004 0.000 2.017 110 L HA -0.179 4.161 4.340 0.000 0.000 0.208 110 L C 2.486 179.355 176.870 -0.002 0.000 1.073 110 L CA 2.028 56.867 54.840 -0.001 0.000 0.745 110 L CB -1.497 40.562 42.059 0.000 0.000 0.894 110 L HN 0.545 nan 8.230 nan 0.000 0.432 111 E N -0.415 119.783 120.200 -0.003 0.000 2.058 111 E HA -0.238 4.112 4.350 0.000 0.000 0.194 111 E C 2.024 178.622 176.600 -0.003 0.000 0.997 111 E CA 0.989 57.387 56.400 -0.003 0.000 0.801 111 E CB 0.040 29.736 29.700 -0.005 0.000 0.746 111 E HN 0.403 nan 8.360 nan 0.000 0.450 112 E N 0.009 120.206 120.200 -0.004 0.000 2.118 112 E HA -0.187 4.163 4.350 0.000 0.000 0.195 112 E C 1.897 178.495 176.600 -0.003 0.000 0.992 112 E CA 1.058 57.456 56.400 -0.004 0.000 0.804 112 E CB -0.040 29.657 29.700 -0.005 0.000 0.741 112 E HN 0.229 nan 8.360 nan 0.000 0.458 113 A N -0.187 122.632 122.820 -0.002 0.000 1.975 113 A HA 0.226 4.546 4.320 0.000 0.000 0.215 113 A C 1.394 178.977 177.584 -0.001 0.000 1.170 113 A CA 1.244 53.280 52.037 -0.001 0.000 0.656 113 A CB 0.114 19.113 19.000 -0.001 0.000 0.821 113 A HN 0.263 nan 8.150 nan 0.000 0.449 114 G N -1.627 107.173 108.800 -0.001 0.000 2.919 114 G HA2 0.424 4.384 3.960 0.000 0.000 0.225 114 G HA3 0.424 4.384 3.960 0.000 0.000 0.225 114 G C -0.226 174.674 174.900 0.001 0.000 1.117 114 G CA 0.019 45.119 45.100 0.000 0.000 1.033 114 G HN 1.531 nan 8.290 nan 0.000 0.532 115 A N -0.120 122.701 122.820 0.001 0.000 2.469 115 A HA 0.907 5.227 4.320 0.000 0.000 0.299 115 A C -0.154 177.432 177.584 0.003 0.000 1.098 115 A CA -0.468 51.571 52.037 0.002 0.000 0.737 115 A CB 1.588 20.589 19.000 0.003 0.000 1.312 115 A HN 0.909 nan 8.150 nan 0.000 0.414 116 E N 0.850 121.052 120.200 0.004 0.000 2.105 116 E HA 0.475 4.825 4.350 0.000 0.000 0.285 116 E C -0.806 175.799 176.600 0.008 0.000 1.055 116 E CA 0.003 56.407 56.400 0.006 0.000 0.843 116 E CB 0.553 30.256 29.700 0.006 0.000 1.067 116 E HN 0.413 nan 8.360 nan 0.000 0.398 117 V N 3.854 123.773 119.914 0.009 0.000 2.834 117 V HA 0.439 4.559 4.120 0.000 0.000 0.313 117 V C -0.075 176.029 176.094 0.017 0.000 1.060 117 V CA -0.790 61.517 62.300 0.013 0.000 0.989 117 V CB 1.729 33.558 31.823 0.011 0.000 1.041 117 V HN 0.743 nan 8.190 nan 0.000 0.459 118 E N 1.498 121.712 120.200 0.022 0.000 2.234 118 E HA 0.662 5.012 4.350 0.000 0.000 0.266 118 E C -1.974 174.652 176.600 0.042 0.000 0.877 118 E CA -0.521 55.895 56.400 0.028 0.000 0.758 118 E CB 2.217 31.930 29.700 0.022 0.000 1.170 118 E HN 0.434 nan 8.360 nan 0.000 0.415 119 V N 4.415 124.362 119.914 0.055 0.000 2.448 119 V HA 0.532 4.652 4.120 0.000 0.000 0.295 119 V C -0.432 175.709 176.094 0.079 0.000 1.025 119 V CA -0.531 61.824 62.300 0.092 0.000 0.859 119 V CB 1.209 33.103 31.823 0.119 0.000 0.988 119 V HN 0.823 nan 8.190 nan 0.000 0.431 120 K N 0.000 120.442 120.400 0.071 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 56.293 56.287 0.009 0.000 0.838 120 K CB 0.000 32.501 32.500 0.001 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543