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 2xux_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 1.638 122.133 120.400 0.159 0.000 2.362 55 D HA 0.664 5.304 4.640 0.000 0.000 0.247 55 D C -1.062 175.293 176.300 0.090 0.000 1.050 55 D CA -0.305 53.750 54.000 0.092 0.000 0.839 55 D CB 2.761 43.590 40.800 0.047 0.000 1.283 55 D HN 0.182 nan 8.370 nan 0.000 0.477 56 V N 3.033 122.985 119.914 0.064 0.000 2.357 56 V HA 0.428 4.548 4.120 0.000 0.000 0.284 56 V C 0.180 176.292 176.094 0.031 0.000 1.018 56 V CA -0.614 61.713 62.300 0.046 0.000 0.841 56 V CB 1.134 32.977 31.823 0.034 0.000 0.991 56 V HN 0.399 nan 8.190 nan 0.000 0.437 57 I N 5.385 125.972 120.570 0.027 0.000 2.412 57 I HA 0.477 4.647 4.170 0.000 0.000 0.296 57 I C -0.371 175.755 176.117 0.015 0.000 0.987 57 I CA -0.591 60.721 61.300 0.020 0.000 1.180 57 I CB 1.953 39.965 38.000 0.019 0.000 1.340 57 I HN 0.485 nan 8.210 nan 0.000 0.455 58 L N 6.843 128.073 121.223 0.012 0.000 2.280 58 L HA 0.409 4.749 4.340 0.000 0.000 0.287 58 L C 0.502 177.377 176.870 0.008 0.000 1.023 58 L CA -0.218 54.627 54.840 0.009 0.000 0.819 58 L CB 0.609 42.672 42.059 0.007 0.000 1.212 58 L HN 0.648 nan 8.230 nan 0.000 0.420 59 K N 4.178 124.582 120.400 0.007 0.000 2.121 59 K HA 0.394 4.715 4.320 0.000 0.000 0.203 59 K C 0.138 176.741 176.600 0.005 0.000 1.041 59 K CA 0.654 56.945 56.287 0.006 0.000 0.969 59 K CB 0.378 32.883 32.500 0.007 0.000 0.799 59 K HN 0.656 nan 8.250 nan 0.000 0.456 60 A N -0.143 122.679 122.820 0.004 0.000 2.455 60 A HA 0.614 4.934 4.320 0.000 0.000 0.300 60 A C -0.014 177.571 177.584 0.003 0.000 1.040 60 A CA -0.371 51.669 52.037 0.003 0.000 0.697 60 A CB 1.683 20.685 19.000 0.003 0.000 1.265 60 A HN 0.151 nan 8.150 nan 0.000 0.407 61 A N 1.279 124.101 122.820 0.003 0.000 2.016 61 A HA 0.474 4.794 4.320 0.000 0.000 0.217 61 A C 1.727 179.311 177.584 0.002 0.000 1.162 61 A CA 1.918 53.957 52.037 0.002 0.000 0.662 61 A CB -0.909 18.092 19.000 0.002 0.000 0.812 61 A HN 2.946 nan 8.150 nan 0.000 0.450 62 G N -1.759 107.042 108.800 0.002 0.000 2.584 62 G HA2 0.170 4.130 3.960 0.000 0.000 0.229 62 G HA3 0.170 4.130 3.960 0.000 0.000 0.229 62 G C 0.618 175.519 174.900 0.001 0.000 1.320 62 G CA 0.030 45.131 45.100 0.001 0.000 0.891 62 G HN 1.550 nan 8.290 nan 0.000 0.573 63 A N -0.024 122.797 122.820 0.001 0.000 2.579 63 A HA 0.535 4.856 4.320 0.000 0.000 0.273 63 A C 0.839 178.423 177.584 0.000 0.000 1.363 63 A CA 0.954 52.992 52.037 0.000 0.000 0.953 63 A CB -0.390 18.610 19.000 0.000 0.000 1.034 63 A HN 0.951 nan 8.150 nan 0.000 0.536 64 N N 0.064 118.764 118.700 0.000 0.000 2.664 64 N HA 0.134 4.874 4.740 0.000 0.000 0.287 64 N C 0.516 176.026 175.510 0.000 0.000 1.869 64 N CA -0.094 52.956 53.050 0.000 0.000 0.832 64 N CB 0.415 38.901 38.487 -0.000 0.000 1.293 64 N HN 0.394 nan 8.380 nan 0.000 0.498 65 K N -0.525 119.875 120.400 0.000 0.000 2.097 65 K HA -0.023 4.297 4.320 0.000 0.000 0.206 65 K C 1.462 178.063 176.600 0.000 0.000 1.049 65 K CA 1.101 57.389 56.287 0.001 0.000 0.933 65 K CB 0.389 32.890 32.500 0.001 0.000 0.717 65 K HN 0.058 nan 8.250 nan 0.000 0.442 66 V N 1.151 121.065 119.914 0.000 0.000 2.220 66 V HA -0.308 3.812 4.120 0.000 0.000 0.246 66 V C 2.353 178.447 176.094 -0.000 0.000 1.049 66 V CA 2.183 64.483 62.300 -0.000 0.000 1.003 66 V CB -0.905 30.918 31.823 -0.000 0.000 0.634 66 V HN 0.447 nan 8.190 nan 0.000 0.444 67 A N -0.441 122.378 122.820 -0.000 0.000 1.917 67 A HA -0.199 4.121 4.320 0.000 0.000 0.219 67 A C 2.406 179.990 177.584 -0.001 0.000 1.182 67 A CA 2.345 54.382 52.037 -0.001 0.000 0.633 67 A CB -0.838 18.161 19.000 -0.001 0.000 0.819 67 A HN 0.331 nan 8.150 nan 0.000 0.448 68 V N 0.117 120.031 119.914 -0.000 0.000 2.233 68 V HA -0.306 3.814 4.120 0.000 0.000 0.247 68 V C 2.422 178.516 176.094 0.000 0.000 1.050 68 V CA 2.221 64.521 62.300 0.000 0.000 1.010 68 V CB -0.690 31.134 31.823 0.001 0.000 0.637 68 V HN 0.609 nan 8.190 nan 0.000 0.444 69 I N -0.503 120.068 120.570 0.001 0.000 2.236 69 I HA -0.354 3.816 4.170 0.000 0.000 0.249 69 I C 2.542 178.660 176.117 0.000 0.000 1.102 69 I CA 1.776 63.076 61.300 0.001 0.000 1.365 69 I CB -0.452 37.549 38.000 0.001 0.000 1.051 69 I HN 0.334 nan 8.210 nan 0.000 0.420 70 K N 0.676 121.076 120.400 -0.000 0.000 2.002 70 K HA -0.166 4.154 4.320 0.000 0.000 0.209 70 K C 2.310 178.910 176.600 -0.001 0.000 1.048 70 K CA 1.643 57.929 56.287 -0.000 0.000 0.930 70 K CB -0.369 32.131 32.500 -0.001 0.000 0.714 70 K HN 0.325 nan 8.250 nan 0.000 0.438 71 A N 1.190 124.010 122.820 -0.001 0.000 1.940 71 A HA -0.129 4.191 4.320 0.000 0.000 0.219 71 A C 2.390 179.974 177.584 -0.000 0.000 1.176 71 A CA 1.460 53.496 52.037 -0.001 0.000 0.631 71 A CB -0.679 18.320 19.000 -0.002 0.000 0.814 71 A HN 0.076 nan 8.150 nan 0.000 0.446 72 V N 1.044 120.958 119.914 0.001 0.000 2.216 72 V HA -0.315 3.805 4.120 0.000 0.000 0.242 72 V C 2.727 178.822 176.094 0.002 0.000 1.042 72 V CA 2.563 64.864 62.300 0.002 0.000 0.991 72 V CB -0.947 30.878 31.823 0.002 0.000 0.633 72 V HN 0.845 nan 8.190 nan 0.000 0.449 73 R N 1.588 122.089 120.500 0.001 0.000 2.159 73 R HA -0.061 4.279 4.340 0.000 0.000 0.237 73 R C 2.089 178.390 176.300 0.001 0.000 1.131 73 R CA 1.971 58.072 56.100 0.001 0.000 0.982 73 R CB -1.312 28.989 30.300 0.001 0.000 0.868 73 R HN 0.438 nan 8.270 nan 0.000 0.453 74 G N -0.061 108.739 108.800 0.000 0.000 2.464 74 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 74 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 74 G C 1.469 176.369 174.900 -0.000 0.000 1.138 74 G CA 0.327 45.427 45.100 -0.000 0.000 0.793 74 G HN 0.490 nan 8.290 nan 0.000 0.539 75 A N 0.202 123.023 122.820 0.000 0.000 2.147 75 A HA 0.284 4.604 4.320 0.000 0.000 0.211 75 A C 2.287 179.872 177.584 0.002 0.000 1.160 75 A CA 1.939 53.977 52.037 0.001 0.000 0.781 75 A CB -0.203 18.797 19.000 0.001 0.000 0.842 75 A HN 0.434 nan 8.150 nan 0.000 0.475 76 T N -5.321 109.234 114.554 0.003 0.000 3.587 76 T HA 0.485 4.835 4.350 0.000 0.000 0.221 76 T C 1.410 176.112 174.700 0.003 0.000 0.921 76 T CA 1.300 63.402 62.100 0.004 0.000 1.426 76 T CB -0.041 68.829 68.868 0.004 0.000 1.340 76 T HN 1.416 nan 8.240 nan 0.000 0.423 77 G N 0.964 109.766 108.800 0.002 0.000 2.273 77 G HA2 -0.006 3.954 3.960 0.000 0.000 0.162 77 G HA3 -0.006 3.954 3.960 0.000 0.000 0.162 77 G C -0.101 174.800 174.900 0.002 0.000 1.006 77 G CA -0.247 44.854 45.100 0.002 0.000 0.704 77 G HN 0.662 nan 8.290 nan 0.000 0.487 78 L N 1.651 122.875 121.223 0.002 0.000 2.461 78 L HA 0.518 4.858 4.340 0.000 0.000 0.272 78 L C 1.692 178.563 176.870 0.002 0.000 1.197 78 L CA 0.029 54.870 54.840 0.002 0.000 0.836 78 L CB 0.251 42.312 42.059 0.003 0.000 1.105 78 L HN 0.210 nan 8.230 nan 0.000 0.477 79 G N 1.151 109.952 108.800 0.002 0.000 2.464 79 G HA2 0.021 3.981 3.960 0.000 0.000 0.231 79 G HA3 0.021 3.981 3.960 0.000 0.000 0.231 79 G C 0.803 175.704 174.900 0.001 0.000 1.267 79 G CA -0.445 44.656 45.100 0.001 0.000 0.863 79 G HN 0.671 nan 8.290 nan 0.000 0.559 80 L N 1.232 122.456 121.223 0.001 0.000 2.021 80 L HA -0.162 4.178 4.340 0.000 0.000 0.215 80 L C 2.881 179.752 176.870 0.001 0.000 1.074 80 L CA 2.745 57.586 54.840 0.001 0.000 0.760 80 L CB -0.409 41.650 42.059 0.001 0.000 0.889 80 L HN 0.819 nan 8.230 nan 0.000 0.433 81 K N -0.794 119.607 120.400 0.001 0.000 1.987 81 K HA -0.244 4.076 4.320 0.000 0.000 0.216 81 K C 1.972 178.573 176.600 0.002 0.000 1.051 81 K CA 1.928 58.216 56.287 0.001 0.000 0.942 81 K CB -0.295 32.206 32.500 0.001 0.000 0.722 81 K HN 0.327 nan 8.250 nan 0.000 0.444 82 E N 0.224 120.425 120.200 0.002 0.000 2.086 82 E HA -0.268 4.082 4.350 0.000 0.000 0.205 82 E C 2.024 178.626 176.600 0.002 0.000 1.027 82 E CA 1.586 57.987 56.400 0.002 0.000 0.830 82 E CB -0.431 29.270 29.700 0.002 0.000 0.751 82 E HN 0.529 nan 8.360 nan 0.000 0.456 83 A N 1.607 124.428 122.820 0.002 0.000 1.908 83 A HA -0.262 4.058 4.320 0.000 0.000 0.218 83 A C 2.159 179.744 177.584 0.002 0.000 1.181 83 A CA 2.168 54.206 52.037 0.002 0.000 0.627 83 A CB -0.510 18.491 19.000 0.002 0.000 0.818 83 A HN 0.243 nan 8.150 nan 0.000 0.445 84 K N -0.300 120.102 120.400 0.002 0.000 1.991 84 K HA -0.228 4.092 4.320 0.000 0.000 0.212 84 K C 1.534 178.135 176.600 0.002 0.000 1.049 84 K CA 1.898 58.187 56.287 0.002 0.000 0.932 84 K CB -0.363 32.138 32.500 0.001 0.000 0.717 84 K HN 0.407 nan 8.250 nan 0.000 0.441 85 D N 1.117 121.519 120.400 0.002 0.000 2.116 85 D HA -0.232 4.408 4.640 0.000 0.000 0.193 85 D C 2.048 178.350 176.300 0.002 0.000 0.998 85 D CA 1.389 55.391 54.000 0.002 0.000 0.836 85 D CB -0.323 40.478 40.800 0.002 0.000 0.951 85 D HN 0.285 nan 8.370 nan 0.000 0.449 86 L N 0.968 122.193 121.223 0.003 0.000 1.963 86 L HA -0.245 4.095 4.340 0.000 0.000 0.220 86 L C 2.483 179.355 176.870 0.003 0.000 1.076 86 L CA 1.465 56.307 54.840 0.003 0.000 0.772 86 L CB -0.331 41.730 42.059 0.004 0.000 0.892 86 L HN -0.114 nan 8.230 nan 0.000 0.435 87 V N -0.189 119.727 119.914 0.003 0.000 2.469 87 V HA -0.296 3.824 4.120 0.000 0.000 0.251 87 V C 2.325 178.421 176.094 0.003 0.000 1.064 87 V CA 2.110 64.412 62.300 0.003 0.000 1.066 87 V CB -0.797 31.027 31.823 0.003 0.000 0.667 87 V HN 0.519 nan 8.190 nan 0.000 0.461 88 E N 0.476 120.677 120.200 0.002 0.000 2.418 88 E HA -0.077 4.273 4.350 0.000 0.000 0.197 88 E C 1.623 178.225 176.600 0.002 0.000 1.026 88 E CA 1.072 57.474 56.400 0.002 0.000 0.862 88 E CB -0.022 29.679 29.700 0.002 0.000 0.799 88 E HN 0.752 nan 8.360 nan 0.000 0.518 89 S N -0.334 115.368 115.700 0.003 0.000 2.651 89 S HA 0.451 4.921 4.470 0.000 0.000 0.246 89 S C 0.390 174.991 174.600 0.003 0.000 1.039 89 S CA -0.562 57.640 58.200 0.003 0.000 1.013 89 S CB 0.672 63.874 63.200 0.003 0.000 0.861 89 S HN 0.165 nan 8.310 nan 0.000 0.485 90 A N 3.340 126.162 122.820 0.003 0.000 2.531 90 A HA 0.512 4.832 4.320 0.000 0.000 0.236 90 A C -1.706 175.880 177.584 0.004 0.000 1.062 90 A CA -0.724 51.316 52.037 0.004 0.000 0.760 90 A CB -0.514 18.488 19.000 0.004 0.000 0.995 90 A HN 0.501 nan 8.150 nan 0.000 0.501 91 P HA 0.576 nan 4.420 nan 0.000 0.276 91 P C -0.718 176.585 177.300 0.005 0.000 1.244 91 P CA -0.164 62.939 63.100 0.005 0.000 0.801 91 P CB 1.374 33.077 31.700 0.006 0.000 1.006 92 A N 0.696 123.520 122.820 0.006 0.000 2.486 92 A HA 0.681 5.001 4.320 0.000 0.000 0.300 92 A C -0.760 176.829 177.584 0.009 0.000 1.048 92 A CA -0.731 51.310 52.037 0.007 0.000 0.696 92 A CB 1.427 20.430 19.000 0.006 0.000 1.278 92 A HN 0.569 nan 8.150 nan 0.000 0.405 93 A N 1.524 124.350 122.820 0.009 0.000 2.362 93 A HA 0.560 4.880 4.320 0.000 0.000 0.276 93 A C 0.771 178.362 177.584 0.012 0.000 1.153 93 A CA -0.363 51.681 52.037 0.012 0.000 0.813 93 A CB -0.100 18.907 19.000 0.013 0.000 1.081 93 A HN 0.942 nan 8.150 nan 0.000 0.507 94 L N 1.251 122.482 121.223 0.014 0.000 2.034 94 L HA 0.047 4.387 4.340 0.000 0.000 0.203 94 L C 0.754 177.633 176.870 0.015 0.000 1.074 94 L CA 1.246 56.093 54.840 0.013 0.000 0.748 94 L CB -0.180 41.886 42.059 0.012 0.000 0.905 94 L HN 0.743 nan 8.230 nan 0.000 0.439 95 K N -0.431 119.981 120.400 0.021 0.000 2.482 95 K HA 0.534 4.854 4.320 0.000 0.000 0.257 95 K C -1.209 175.410 176.600 0.031 0.000 0.969 95 K CA -0.677 55.624 56.287 0.024 0.000 0.842 95 K CB 2.154 34.669 32.500 0.025 0.000 1.359 95 K HN -0.150 nan 8.250 nan 0.000 0.441 96 E N 0.365 120.583 120.200 0.029 0.000 2.241 96 E HA 0.321 4.671 4.350 0.000 0.000 0.263 96 E C -0.476 176.143 176.600 0.032 0.000 0.882 96 E CA -0.796 55.622 56.400 0.029 0.000 0.769 96 E CB 1.855 31.565 29.700 0.018 0.000 1.185 96 E HN 0.870 nan 8.360 nan 0.000 0.415 97 G N 1.830 110.655 108.800 0.041 0.000 2.333 97 G HA2 -0.217 3.743 3.960 0.000 0.000 0.296 97 G HA3 -0.217 3.743 3.960 0.000 0.000 0.296 97 G C 0.072 175.012 174.900 0.065 0.000 1.059 97 G CA 0.476 45.601 45.100 0.042 0.000 1.050 97 G HN 0.437 nan 8.290 nan 0.000 0.508 98 V N -2.132 117.842 119.914 0.101 0.000 3.019 98 V HA 0.941 5.061 4.120 0.000 0.000 0.317 98 V C 0.959 177.145 176.094 0.152 0.000 1.094 98 V CA -0.379 61.978 62.300 0.095 0.000 1.000 98 V CB 1.550 33.412 31.823 0.065 0.000 1.060 98 V HN 1.644 nan 8.190 nan 0.000 0.443 99 S N 1.355 117.111 115.700 0.094 0.000 2.558 99 S HA 0.060 4.530 4.470 0.000 0.000 0.287 99 S C 0.952 175.526 174.600 -0.042 0.000 1.321 99 S CA 0.379 58.621 58.200 0.069 0.000 1.048 99 S CB 0.518 63.733 63.200 0.025 0.000 0.844 99 S HN 1.037 nan 8.310 nan 0.000 0.512 100 K N 2.078 122.375 120.400 -0.171 0.000 2.026 100 K HA -0.184 4.136 4.320 0.000 0.000 0.208 100 K C 1.262 177.679 176.600 -0.306 0.000 1.048 100 K CA 2.251 58.196 56.287 -0.571 0.000 0.929 100 K CB -0.876 31.133 32.500 -0.818 0.000 0.713 100 K HN 0.828 nan 8.250 nan 0.000 0.439 101 D N 0.878 121.178 120.400 -0.167 0.000 2.116 101 D HA -0.177 4.463 4.640 0.000 0.000 0.193 101 D C 1.635 177.880 176.300 -0.092 0.000 0.998 101 D CA 1.716 55.651 54.000 -0.110 0.000 0.836 101 D CB -0.042 40.720 40.800 -0.064 0.000 0.951 101 D HN 0.276 nan 8.370 nan 0.000 0.449 102 D N -0.077 120.279 120.400 -0.073 0.000 2.097 102 D HA -0.082 4.558 4.640 0.000 0.000 0.197 102 D C 2.141 178.408 176.300 -0.056 0.000 0.984 102 D CA 1.173 55.145 54.000 -0.047 0.000 0.826 102 D CB -0.481 40.306 40.800 -0.022 0.000 0.973 102 D HN 0.166 nan 8.370 nan 0.000 0.460 103 A N 0.948 123.717 122.820 -0.084 0.000 1.917 103 A HA -0.251 4.069 4.320 0.000 0.000 0.219 103 A C 2.108 179.646 177.584 -0.077 0.000 1.182 103 A CA 1.865 53.858 52.037 -0.074 0.000 0.633 103 A CB -0.597 18.338 19.000 -0.107 0.000 0.819 103 A HN 0.248 nan 8.150 nan 0.000 0.448 104 E N -0.703 119.428 120.200 -0.115 0.000 2.216 104 E HA 0.025 4.375 4.350 0.000 0.000 0.192 104 E C 2.198 178.762 176.600 -0.059 0.000 0.988 104 E CA 0.606 56.950 56.400 -0.093 0.000 0.834 104 E CB -0.162 29.467 29.700 -0.118 0.000 0.772 104 E HN 0.572 nan 8.360 nan 0.000 0.479 105 A N 1.241 124.028 122.820 -0.054 0.000 1.851 105 A HA -0.200 4.120 4.320 0.000 0.000 0.216 105 A C 2.100 179.668 177.584 -0.026 0.000 1.195 105 A CA 1.249 53.264 52.037 -0.037 0.000 0.622 105 A CB -0.709 18.271 19.000 -0.033 0.000 0.831 105 A HN 0.332 nan 8.150 nan 0.000 0.444 106 L N -0.039 121.169 121.223 -0.024 0.000 2.056 106 L HA -0.120 4.220 4.340 0.000 0.000 0.207 106 L C 2.316 179.178 176.870 -0.014 0.000 1.078 106 L CA 2.492 57.323 54.840 -0.015 0.000 0.749 106 L CB -0.654 41.399 42.059 -0.010 0.000 0.901 106 L HN 0.471 nan 8.230 nan 0.000 0.433 107 K N 0.338 120.727 120.400 -0.018 0.000 2.020 107 K HA -0.295 4.025 4.320 0.000 0.000 0.212 107 K C 2.155 178.746 176.600 -0.014 0.000 1.050 107 K CA 2.362 58.640 56.287 -0.015 0.000 0.929 107 K CB -0.170 32.317 32.500 -0.021 0.000 0.714 107 K HN 0.562 nan 8.250 nan 0.000 0.443 108 K N -0.032 120.356 120.400 -0.019 0.000 2.103 108 K HA -0.102 4.218 4.320 0.000 0.000 0.207 108 K C 2.011 178.604 176.600 -0.012 0.000 1.048 108 K CA 1.506 57.784 56.287 -0.016 0.000 0.930 108 K CB -0.393 32.095 32.500 -0.020 0.000 0.716 108 K HN 0.143 nan 8.250 nan 0.000 0.444 109 A N 2.002 124.815 122.820 -0.012 0.000 1.883 109 A HA -0.119 4.201 4.320 0.000 0.000 0.217 109 A C 2.288 179.868 177.584 -0.006 0.000 1.186 109 A CA 1.462 53.493 52.037 -0.009 0.000 0.624 109 A CB -0.664 18.331 19.000 -0.009 0.000 0.822 109 A HN 0.317 nan 8.150 nan 0.000 0.444 110 L N -0.304 120.915 121.223 -0.006 0.000 2.046 110 L HA -0.176 4.164 4.340 0.000 0.000 0.208 110 L C 2.492 179.360 176.870 -0.003 0.000 1.077 110 L CA 2.056 56.894 54.840 -0.004 0.000 0.747 110 L CB -1.325 40.733 42.059 -0.002 0.000 0.896 110 L HN 0.560 nan 8.230 nan 0.000 0.432 111 E N -0.548 119.649 120.200 -0.005 0.000 2.106 111 E HA -0.200 4.150 4.350 0.000 0.000 0.192 111 E C 1.918 178.516 176.600 -0.004 0.000 0.984 111 E CA 0.648 57.045 56.400 -0.004 0.000 0.806 111 E CB 0.112 29.808 29.700 -0.006 0.000 0.750 111 E HN 0.455 nan 8.360 nan 0.000 0.458 112 E N 0.238 120.435 120.200 -0.005 0.000 2.160 112 E HA -0.181 4.169 4.350 0.000 0.000 0.195 112 E C 1.869 178.467 176.600 -0.003 0.000 0.991 112 E CA 1.005 57.402 56.400 -0.005 0.000 0.810 112 E CB -0.010 29.687 29.700 -0.005 0.000 0.742 112 E HN 0.215 nan 8.360 nan 0.000 0.466 113 A N -0.012 122.806 122.820 -0.003 0.000 1.943 113 A HA 0.280 4.600 4.320 0.000 0.000 0.213 113 A C 1.547 179.130 177.584 -0.002 0.000 1.181 113 A CA 1.226 53.262 52.037 -0.002 0.000 0.653 113 A CB 0.214 19.213 19.000 -0.002 0.000 0.833 113 A HN 0.272 nan 8.150 nan 0.000 0.451 114 G N -1.762 107.037 108.800 -0.001 0.000 2.629 114 G HA2 0.424 4.384 3.960 0.000 0.000 0.154 114 G HA3 0.424 4.384 3.960 0.000 0.000 0.154 114 G C -0.143 174.757 174.900 -0.000 0.000 1.077 114 G CA 0.041 45.140 45.100 -0.001 0.000 0.831 114 G HN 1.445 nan 8.290 nan 0.000 0.495 115 A N -0.549 122.271 122.820 0.000 0.000 2.386 115 A HA 0.924 5.244 4.320 0.000 0.000 0.308 115 A C -0.226 177.359 177.584 0.002 0.000 1.128 115 A CA -0.589 51.449 52.037 0.001 0.000 0.789 115 A CB 1.652 20.653 19.000 0.001 0.000 1.325 115 A HN 0.675 nan 8.150 nan 0.000 0.437 116 E N 0.375 120.577 120.200 0.003 0.000 2.115 116 E HA 0.519 4.869 4.350 0.000 0.000 0.282 116 E C -0.855 175.748 176.600 0.005 0.000 0.987 116 E CA 0.017 56.419 56.400 0.004 0.000 0.797 116 E CB 0.880 30.582 29.700 0.004 0.000 1.086 116 E HN 0.414 nan 8.360 nan 0.000 0.397 117 V N 3.484 123.401 119.914 0.006 0.000 3.096 117 V HA 0.576 4.696 4.120 0.000 0.000 0.319 117 V C -0.226 175.874 176.094 0.011 0.000 1.103 117 V CA -0.898 61.407 62.300 0.008 0.000 1.016 117 V CB 1.868 33.695 31.823 0.006 0.000 1.090 117 V HN 0.750 nan 8.190 nan 0.000 0.449 118 E N 0.556 120.766 120.200 0.016 0.000 2.292 118 E HA 0.661 5.011 4.350 0.000 0.000 0.272 118 E C -2.209 174.410 176.600 0.033 0.000 0.881 118 E CA -0.488 55.925 56.400 0.022 0.000 0.754 118 E CB 2.422 32.134 29.700 0.020 0.000 1.201 118 E HN 0.391 nan 8.360 nan 0.000 0.425 119 V N 4.374 124.314 119.914 0.044 0.000 2.444 119 V HA 0.459 4.579 4.120 0.000 0.000 0.294 119 V C -0.547 175.597 176.094 0.083 0.000 1.022 119 V CA -0.521 61.824 62.300 0.074 0.000 0.850 119 V CB 1.315 33.185 31.823 0.079 0.000 0.992 119 V HN 0.768 nan 8.190 nan 0.000 0.426 120 K N 0.000 120.453 120.400 0.088 0.000 2.780 120 K HA 0.000 4.320 4.320 0.000 0.000 0.191 120 K CA 0.000 56.322 56.287 0.059 0.000 0.838 120 K CB 0.000 32.517 32.500 0.029 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543