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 3dfe_1_C DATA FIRST_RESID 3 DATA SEQUENCE KRANKLVIVT EKVLLKKVAK IIEEAGATGY TVVDTGGXXX XXXXXXXXXX DATA SEQUENCE XXXXXSNVKF EVLTENREXA EKIADQVAIK FFTDYAGIIY ICEAEVLYG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 4 R N 0.174 120.667 120.500 -0.012 0.000 2.389 4 R HA 0.865 5.206 4.340 0.000 0.000 0.295 4 R C 0.480 176.781 176.300 0.001 0.000 1.075 4 R CA 0.067 56.165 56.100 -0.004 0.000 1.005 4 R CB 0.643 30.942 30.300 -0.001 0.000 0.987 4 R HN 1.718 nan 8.270 nan 0.000 0.452 5 A N 2.210 125.034 122.820 0.006 0.000 2.530 5 A HA 0.634 4.955 4.320 0.000 0.000 0.288 5 A C -0.968 176.625 177.584 0.016 0.000 1.172 5 A CA -0.979 51.064 52.037 0.010 0.000 0.733 5 A CB 1.544 20.551 19.000 0.011 0.000 1.320 5 A HN 0.702 nan 8.150 nan 0.000 0.419 6 N N 1.368 120.078 118.700 0.017 0.000 2.425 6 N HA 0.229 4.969 4.740 0.000 0.000 0.268 6 N C -0.995 174.528 175.510 0.021 0.000 0.991 6 N CA -0.221 52.841 53.050 0.020 0.000 0.931 6 N CB 1.772 40.268 38.487 0.015 0.000 1.130 6 N HN 0.601 nan 8.380 nan 0.000 0.493 7 K N 3.481 123.897 120.400 0.028 0.000 2.266 7 K HA 0.188 4.508 4.320 0.000 0.000 0.274 7 K C -0.697 175.902 176.600 -0.002 0.000 1.090 7 K CA -0.609 55.691 56.287 0.023 0.000 0.925 7 K CB 0.330 32.852 32.500 0.038 0.000 1.225 7 K HN 0.321 nan 8.250 nan 0.000 0.458 8 L N 5.479 126.690 121.223 -0.020 0.000 2.319 8 L HA 0.254 4.594 4.340 0.000 0.000 0.280 8 L C -1.177 175.620 176.870 -0.122 0.000 1.099 8 L CA -0.105 54.695 54.840 -0.066 0.000 0.828 8 L CB 1.322 43.353 42.059 -0.047 0.000 1.150 8 L HN 0.322 nan 8.230 nan 0.000 0.442 9 V N 6.958 126.691 119.914 -0.301 0.000 2.448 9 V HA 0.477 4.598 4.120 0.000 0.000 0.295 9 V C -0.022 175.884 176.094 -0.313 0.000 1.025 9 V CA -0.473 61.594 62.300 -0.390 0.000 0.859 9 V CB 1.576 32.923 31.823 -0.794 0.000 0.988 9 V HN 0.584 nan 8.190 nan 0.000 0.431 10 I N 4.993 125.524 120.570 -0.065 0.000 2.410 10 I HA 0.468 4.638 4.170 0.000 0.000 0.286 10 I C -0.750 175.462 176.117 0.159 0.000 1.009 10 I CA -0.718 60.622 61.300 0.066 0.000 1.111 10 I CB 1.985 40.022 38.000 0.060 0.000 1.262 10 I HN 0.273 nan 8.210 nan 0.000 0.443 11 V N 5.364 125.369 119.914 0.152 0.000 2.384 11 V HA 0.608 4.728 4.120 0.000 0.000 0.287 11 V C 0.042 176.207 176.094 0.118 0.000 1.020 11 V CA -0.131 62.249 62.300 0.133 0.000 0.850 11 V CB 1.609 33.505 31.823 0.121 0.000 0.987 11 V HN 0.849 nan 8.190 nan 0.000 0.436 12 T N 3.053 117.668 114.554 0.103 0.000 2.645 12 T HA 0.396 4.747 4.350 0.000 0.000 0.300 12 T C -0.980 173.726 174.700 0.010 0.000 1.210 12 T CA -0.623 61.504 62.100 0.046 0.000 1.034 12 T CB 1.666 70.607 68.868 0.121 0.000 1.537 12 T HN 0.699 nan 8.240 nan 0.000 0.492 13 E N 1.563 121.744 120.200 -0.031 0.000 2.373 13 E HA 0.183 4.534 4.350 0.000 0.000 0.267 13 E C 0.652 177.209 176.600 -0.071 0.000 1.032 13 E CA -0.284 56.090 56.400 -0.044 0.000 0.889 13 E CB 1.035 30.715 29.700 -0.033 0.000 0.984 13 E HN 0.502 nan 8.360 nan 0.000 0.425 14 K N 2.287 122.656 120.400 -0.051 0.000 2.152 14 K HA -0.186 4.134 4.320 0.000 0.000 0.206 14 K C 1.748 178.301 176.600 -0.078 0.000 1.048 14 K CA 1.444 57.698 56.287 -0.055 0.000 0.933 14 K CB -0.117 32.357 32.500 -0.043 0.000 0.721 14 K HN 0.517 nan 8.250 nan 0.000 0.447 15 V N -0.769 119.082 119.914 -0.104 0.000 2.568 15 V HA -0.181 3.939 4.120 0.000 0.000 0.253 15 V C 1.691 177.651 176.094 -0.223 0.000 1.072 15 V CA 1.482 63.702 62.300 -0.134 0.000 1.084 15 V CB -0.646 31.106 31.823 -0.119 0.000 0.676 15 V HN 0.219 nan 8.190 nan 0.000 0.469 16 L N -0.478 120.556 121.223 -0.315 0.000 2.612 16 L HA 0.232 4.572 4.340 0.000 0.000 0.230 16 L C 2.180 178.923 176.870 -0.213 0.000 1.140 16 L CA 0.244 54.818 54.840 -0.443 0.000 0.896 16 L CB -0.087 41.553 42.059 -0.700 0.000 1.065 16 L HN 0.338 nan 8.230 nan 0.000 0.447 17 L N 1.090 122.285 121.223 -0.046 0.000 1.971 17 L HA -0.337 4.003 4.340 0.000 0.000 0.215 17 L C 3.097 180.042 176.870 0.125 0.000 1.072 17 L CA 2.443 57.369 54.840 0.143 0.000 0.758 17 L CB -0.313 41.779 42.059 0.055 0.000 0.889 17 L HN 0.338 nan 8.230 nan 0.000 0.433 18 K N -0.234 120.179 120.400 0.021 0.000 2.057 18 K HA -0.217 4.103 4.320 0.000 0.000 0.207 18 K C 1.972 178.554 176.600 -0.030 0.000 1.049 18 K CA 1.884 58.182 56.287 0.017 0.000 0.931 18 K CB -0.674 31.832 32.500 0.011 0.000 0.714 18 K HN 0.297 nan 8.250 nan 0.000 0.440 19 K N 0.291 120.638 120.400 -0.089 0.000 2.026 19 K HA -0.014 4.306 4.320 0.000 0.000 0.208 19 K C 2.149 178.679 176.600 -0.116 0.000 1.048 19 K CA 1.358 57.601 56.287 -0.073 0.000 0.929 19 K CB -0.556 31.852 32.500 -0.154 0.000 0.713 19 K HN 0.192 nan 8.250 nan 0.000 0.439 20 V N 0.873 120.620 119.914 -0.278 0.000 2.427 20 V HA -0.201 3.919 4.120 0.000 0.000 0.248 20 V C 2.198 177.933 176.094 -0.599 0.000 1.051 20 V CA 1.822 63.843 62.300 -0.464 0.000 1.048 20 V CB -0.833 30.547 31.823 -0.737 0.000 0.666 20 V HN 0.342 nan 8.190 nan 0.000 0.456 21 A N 0.564 123.118 122.820 -0.444 0.000 1.908 21 A HA -0.254 4.067 4.320 0.000 0.000 0.218 21 A C 2.495 179.947 177.584 -0.220 0.000 1.181 21 A CA 2.784 54.593 52.037 -0.381 0.000 0.627 21 A CB -0.757 18.241 19.000 -0.004 0.000 0.818 21 A HN 0.534 nan 8.150 nan 0.000 0.445 22 K N 0.050 120.384 120.400 -0.109 0.000 2.057 22 K HA -0.016 4.305 4.320 0.000 0.000 0.207 22 K C 1.856 178.415 176.600 -0.069 0.000 1.049 22 K CA 1.631 57.891 56.287 -0.046 0.000 0.931 22 K CB -1.057 31.436 32.500 -0.011 0.000 0.714 22 K HN 0.589 nan 8.250 nan 0.000 0.440 23 I N 0.107 120.612 120.570 -0.108 0.000 2.226 23 I HA -0.209 3.961 4.170 0.000 0.000 0.245 23 I C 2.527 178.565 176.117 -0.131 0.000 1.100 23 I CA 1.304 62.541 61.300 -0.105 0.000 1.374 23 I CB -0.258 37.680 38.000 -0.104 0.000 1.057 23 I HN 0.248 nan 8.210 nan 0.000 0.413 24 I N 0.750 121.192 120.570 -0.214 0.000 2.142 24 I HA -0.299 3.871 4.170 0.000 0.000 0.240 24 I C 2.505 178.585 176.117 -0.061 0.000 1.078 24 I CA 1.658 62.847 61.300 -0.184 0.000 1.343 24 I CB -0.391 37.406 38.000 -0.338 0.000 1.046 24 I HN 0.233 nan 8.210 nan 0.000 0.405 25 E N 0.626 120.810 120.200 -0.027 0.000 2.058 25 E HA -0.257 4.093 4.350 0.000 0.000 0.194 25 E C 2.350 178.959 176.600 0.015 0.000 0.997 25 E CA 1.632 58.060 56.400 0.045 0.000 0.801 25 E CB -0.278 29.470 29.700 0.079 0.000 0.746 25 E HN 0.614 nan 8.360 nan 0.000 0.450 26 E N 0.859 121.054 120.200 -0.008 0.000 2.268 26 E HA -0.010 4.341 4.350 0.000 0.000 0.195 26 E C 1.864 178.454 176.600 -0.017 0.000 0.995 26 E CA 1.105 57.498 56.400 -0.011 0.000 0.836 26 E CB -0.617 29.073 29.700 -0.018 0.000 0.763 26 E HN 0.342 nan 8.360 nan 0.000 0.491 27 A N -0.831 121.973 122.820 -0.027 0.000 2.119 27 A HA 0.427 4.747 4.320 0.000 0.000 0.217 27 A C 2.298 179.875 177.584 -0.012 0.000 1.153 27 A CA 1.480 53.500 52.037 -0.028 0.000 0.692 27 A CB -0.241 18.733 19.000 -0.044 0.000 0.799 27 A HN 1.563 nan 8.150 nan 0.000 0.458 28 G N -2.376 106.424 108.800 0.000 0.000 2.138 28 G HA2 0.185 4.145 3.960 0.000 0.000 0.193 28 G HA3 0.185 4.145 3.960 0.000 0.000 0.193 28 G C 0.319 175.233 174.900 0.022 0.000 0.998 28 G CA 0.096 45.202 45.100 0.011 0.000 0.668 28 G HN 1.518 nan 8.290 nan 0.000 0.516 29 A N 0.656 123.494 122.820 0.031 0.000 2.520 29 A HA 0.575 4.896 4.320 0.000 0.000 0.245 29 A C 1.765 179.391 177.584 0.071 0.000 1.072 29 A CA 1.582 53.652 52.037 0.055 0.000 0.761 29 A CB 0.185 19.232 19.000 0.077 0.000 1.004 29 A HN 1.561 nan 8.150 nan 0.000 0.499 30 T N 0.491 115.080 114.554 0.058 0.000 3.023 30 T HA 0.410 4.760 4.350 0.000 0.000 0.266 30 T C 0.858 175.588 174.700 0.049 0.000 1.093 30 T CA 0.801 62.928 62.100 0.046 0.000 1.129 30 T CB -0.153 68.733 68.868 0.031 0.000 0.899 30 T HN 1.856 nan 8.240 nan 0.000 0.491 31 G N 0.058 108.906 108.800 0.080 0.000 2.466 31 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 31 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 31 G C -2.055 172.940 174.900 0.158 0.000 1.460 31 G CA -0.797 44.334 45.100 0.051 0.000 0.791 31 G HN 0.646 nan 8.290 nan 0.000 0.505 32 Y N -2.294 118.038 120.300 0.053 0.000 2.641 32 Y HA 0.814 5.364 4.550 0.000 0.000 0.333 32 Y C -0.641 175.297 175.900 0.063 0.000 1.174 32 Y CA -1.277 56.871 58.100 0.080 0.000 1.057 32 Y CB 1.109 39.657 38.460 0.147 0.000 1.322 32 Y HN 0.594 nan 8.280 nan 0.000 0.457 33 T N 2.553 117.250 114.554 0.239 0.000 2.895 33 T HA 0.651 5.001 4.350 0.000 0.000 0.283 33 T C -1.445 173.344 174.700 0.147 0.000 1.014 33 T CA -0.672 61.493 62.100 0.108 0.000 1.037 33 T CB 1.564 70.466 68.868 0.057 0.000 1.006 33 T HN 0.796 nan 8.240 nan 0.000 0.468 34 V N 3.743 123.659 119.914 0.002 0.000 2.760 34 V HA 0.790 4.910 4.120 0.000 0.000 0.309 34 V C -1.334 174.658 176.094 -0.171 0.000 1.077 34 V CA -0.381 61.788 62.300 -0.219 0.000 0.910 34 V CB 1.939 33.495 31.823 -0.446 0.000 1.008 34 V HN 0.701 nan 8.190 nan 0.000 0.424 35 V N 4.901 124.702 119.914 -0.189 0.000 2.876 35 V HA 0.568 4.688 4.120 0.000 0.000 0.312 35 V C -0.865 175.158 176.094 -0.118 0.000 1.085 35 V CA -0.786 61.446 62.300 -0.114 0.000 0.945 35 V CB 2.434 34.218 31.823 -0.065 0.000 1.017 35 V HN 0.913 nan 8.190 nan 0.000 0.428 36 D N 2.556 122.908 120.400 -0.081 0.000 2.304 36 D HA 0.545 5.185 4.640 0.000 0.000 0.250 36 D C 0.077 176.352 176.300 -0.042 0.000 1.107 36 D CA 0.277 54.238 54.000 -0.065 0.000 0.885 36 D CB 1.813 42.583 40.800 -0.050 0.000 1.192 36 D HN 0.797 nan 8.370 nan 0.000 0.436 37 T N -1.505 113.030 114.554 -0.033 0.000 2.896 37 T HA 0.714 5.065 4.350 0.000 0.000 0.297 37 T C 0.223 174.917 174.700 -0.009 0.000 1.108 37 T CA -0.983 61.109 62.100 -0.014 0.000 1.004 37 T CB 1.930 70.797 68.868 -0.003 0.000 1.159 37 T HN 0.227 nan 8.240 nan 0.000 0.499 38 G N -0.906 107.892 108.800 -0.003 0.000 2.642 38 G HA2 0.862 4.822 3.960 0.000 0.000 0.291 38 G HA3 0.862 4.822 3.960 0.000 0.000 0.291 38 G C 0.074 174.976 174.900 0.003 0.000 1.345 38 G CA -0.590 44.509 45.100 -0.001 0.000 1.043 38 G HN 1.582 nan 8.290 nan 0.000 0.528 59 N N 0.285 118.975 118.700 -0.016 0.000 2.531 59 N HA 0.733 5.473 4.740 0.000 0.000 0.290 59 N C -1.317 174.171 175.510 -0.036 0.000 1.257 59 N CA -0.550 52.489 53.050 -0.017 0.000 0.863 59 N CB 1.854 40.339 38.487 -0.004 0.000 1.320 59 N HN 0.256 nan 8.380 nan 0.000 0.538 60 V N 0.073 119.965 119.914 -0.038 0.000 2.841 60 V HA 0.441 4.561 4.120 0.000 0.000 0.310 60 V C -1.208 174.838 176.094 -0.080 0.000 1.090 60 V CA -0.736 61.502 62.300 -0.104 0.000 0.930 60 V CB 2.076 33.807 31.823 -0.153 0.000 1.014 60 V HN 0.624 nan 8.190 nan 0.000 0.425 61 K N 5.373 125.687 120.400 -0.143 0.000 2.394 61 K HA 0.569 4.889 4.320 0.000 0.000 0.260 61 K C -1.725 174.793 176.600 -0.137 0.000 0.967 61 K CA -0.421 55.832 56.287 -0.056 0.000 0.855 61 K CB 1.062 33.557 32.500 -0.008 0.000 1.101 61 K HN 0.498 nan 8.250 nan 0.000 0.433 62 F N 2.379 122.316 119.950 -0.021 0.000 2.399 62 F HA 0.327 4.854 4.527 0.000 0.000 0.334 62 F C 0.268 176.054 175.800 -0.023 0.000 1.097 62 F CA -0.294 57.698 58.000 -0.014 0.000 1.076 62 F CB 1.593 40.542 39.000 -0.086 0.000 1.162 62 F HN 0.430 nan 8.300 nan 0.000 0.495 63 E N 2.030 122.347 120.200 0.194 0.000 2.234 63 E HA 0.629 4.979 4.350 0.000 0.000 0.266 63 E C -1.503 175.185 176.600 0.148 0.000 0.877 63 E CA -0.784 55.681 56.400 0.109 0.000 0.758 63 E CB 2.743 32.484 29.700 0.068 0.000 1.170 63 E HN 0.266 nan 8.360 nan 0.000 0.415 64 V N 3.966 123.935 119.914 0.093 0.000 2.569 64 V HA 0.284 4.404 4.120 0.000 0.000 0.301 64 V C -0.585 175.542 176.094 0.054 0.000 1.044 64 V CA -0.739 61.620 62.300 0.097 0.000 0.874 64 V CB 1.474 33.336 31.823 0.066 0.000 1.002 64 V HN 0.592 nan 8.190 nan 0.000 0.424 65 L N 5.096 126.352 121.223 0.056 0.000 2.261 65 L HA 0.500 4.840 4.340 0.000 0.000 0.289 65 L C 0.825 177.715 176.870 0.032 0.000 1.059 65 L CA 0.003 54.866 54.840 0.038 0.000 0.816 65 L CB 1.397 43.478 42.059 0.036 0.000 1.191 65 L HN 0.860 nan 8.230 nan 0.000 0.431 66 T N -1.328 113.238 114.554 0.021 0.000 2.928 66 T HA 0.440 4.790 4.350 0.000 0.000 0.284 66 T C 1.111 175.818 174.700 0.012 0.000 1.008 66 T CA -0.061 62.048 62.100 0.015 0.000 1.057 66 T CB 1.835 70.706 68.868 0.005 0.000 1.018 66 T HN 0.621 nan 8.240 nan 0.000 0.493 67 E N 2.570 122.776 120.200 0.010 0.000 2.012 67 E HA -0.081 4.269 4.350 0.000 0.000 0.197 67 E C 1.010 177.613 176.600 0.005 0.000 1.007 67 E CA 1.734 58.139 56.400 0.007 0.000 0.816 67 E CB -0.809 28.895 29.700 0.006 0.000 0.762 67 E HN 0.973 nan 8.360 nan 0.000 0.451 68 N N -1.686 117.015 118.700 0.002 0.000 2.577 68 N HA 0.348 5.088 4.740 0.000 0.000 0.285 68 N C 0.512 176.022 175.510 0.000 0.000 1.309 68 N CA -0.197 52.854 53.050 0.001 0.000 0.798 68 N CB 1.574 40.060 38.487 -0.001 0.000 1.463 68 N HN 0.088 nan 8.380 nan 0.000 0.518 69 R N 0.115 120.615 120.500 0.001 0.000 2.083 69 R HA -0.084 4.256 4.340 0.000 0.000 0.237 69 R C 1.022 177.320 176.300 -0.005 0.000 1.137 69 R CA 2.207 58.307 56.100 0.001 0.000 0.951 69 R CB -1.365 28.937 30.300 0.003 0.000 0.851 69 R HN 0.832 nan 8.270 nan 0.000 0.434 73 E N 0.911 121.095 120.200 -0.026 0.000 2.106 73 E HA -0.083 4.267 4.350 0.000 0.000 0.192 73 E C 2.337 178.909 176.600 -0.046 0.000 0.984 73 E CA 1.668 58.050 56.400 -0.031 0.000 0.806 73 E CB -0.204 29.484 29.700 -0.020 0.000 0.750 73 E HN 0.631 nan 8.360 nan 0.000 0.458 74 K N 1.323 121.696 120.400 -0.045 0.000 2.026 74 K HA -0.121 4.199 4.320 0.000 0.000 0.208 74 K C 1.841 178.397 176.600 -0.074 0.000 1.048 74 K CA 1.483 57.737 56.287 -0.054 0.000 0.929 74 K CB -1.032 31.441 32.500 -0.044 0.000 0.713 74 K HN 0.081 nan 8.250 nan 0.000 0.439 75 I N 0.587 121.110 120.570 -0.078 0.000 2.226 75 I HA -0.209 3.961 4.170 0.000 0.000 0.245 75 I C 3.018 179.056 176.117 -0.132 0.000 1.100 75 I CA 1.073 62.309 61.300 -0.106 0.000 1.374 75 I CB -0.275 37.659 38.000 -0.110 0.000 1.057 75 I HN 0.420 nan 8.210 nan 0.000 0.413 76 A N 0.718 123.469 122.820 -0.115 0.000 1.877 76 A HA -0.231 4.089 4.320 0.000 0.000 0.216 76 A C 1.959 179.440 177.584 -0.172 0.000 1.186 76 A CA 2.064 54.020 52.037 -0.135 0.000 0.620 76 A CB -0.605 18.348 19.000 -0.078 0.000 0.822 76 A HN 0.326 nan 8.150 nan 0.000 0.443 77 D N -0.325 120.000 120.400 -0.126 0.000 2.104 77 D HA -0.166 4.474 4.640 0.000 0.000 0.194 77 D C 2.208 178.414 176.300 -0.157 0.000 0.994 77 D CA 1.625 55.550 54.000 -0.124 0.000 0.830 77 D CB -0.549 40.201 40.800 -0.084 0.000 0.959 77 D HN 0.625 nan 8.370 nan 0.000 0.452 78 Q N 0.139 119.851 119.800 -0.147 0.000 2.061 78 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 78 Q C 2.401 178.280 176.000 -0.201 0.000 0.984 78 Q CA 1.025 56.733 55.803 -0.157 0.000 0.846 78 Q CB -0.016 28.648 28.738 -0.124 0.000 0.902 78 Q HN 0.166 nan 8.270 nan 0.000 0.421 79 V N 0.691 120.480 119.914 -0.208 0.000 2.307 79 V HA -0.249 3.871 4.120 0.000 0.000 0.245 79 V C 2.206 178.040 176.094 -0.434 0.000 1.045 79 V CA 1.753 63.941 62.300 -0.186 0.000 1.024 79 V CB -0.986 30.704 31.823 -0.221 0.000 0.651 79 V HN 0.395 nan 8.190 nan 0.000 0.449 80 A N 0.230 122.647 122.820 -0.671 0.000 1.855 80 A HA -0.154 4.166 4.320 0.000 0.000 0.215 80 A C 2.184 179.613 177.584 -0.257 0.000 1.191 80 A CA 1.931 53.493 52.037 -0.791 0.000 0.613 80 A CB -0.588 18.131 19.000 -0.468 0.000 0.829 80 A HN 0.471 nan 8.150 nan 0.000 0.442 81 I N -0.466 119.986 120.570 -0.197 0.000 2.208 81 I HA -0.261 3.909 4.170 0.000 0.000 0.245 81 I C 2.721 178.745 176.117 -0.155 0.000 1.097 81 I CA 1.888 63.113 61.300 -0.124 0.000 1.363 81 I CB -0.315 37.614 38.000 -0.118 0.000 1.051 81 I HN 0.334 nan 8.210 nan 0.000 0.413 82 K N 0.433 120.658 120.400 -0.291 0.000 2.103 82 K HA -0.070 4.250 4.320 0.000 0.000 0.204 82 K C 1.463 177.741 176.600 -0.536 0.000 1.052 82 K CA 1.406 57.372 56.287 -0.534 0.000 0.945 82 K CB -0.244 31.720 32.500 -0.893 0.000 0.722 82 K HN 0.428 nan 8.250 nan 0.000 0.443 83 F N -2.302 117.725 119.950 0.129 0.000 2.778 83 F HA 0.417 4.944 4.527 0.000 0.000 0.314 83 F C 1.267 177.390 175.800 0.539 0.000 1.073 83 F CA -0.657 57.563 58.000 0.367 0.000 1.218 83 F CB 0.226 39.443 39.000 0.361 0.000 1.037 83 F HN -0.003 nan 8.300 nan 0.000 0.594 84 F N 1.039 121.141 119.950 0.254 0.000 2.771 84 F HA -0.013 4.514 4.527 0.000 0.000 0.299 84 F C 2.410 178.271 175.800 0.102 0.000 1.177 84 F CA 0.933 59.039 58.000 0.176 0.000 1.450 84 F CB -1.580 37.494 39.000 0.124 0.000 1.114 84 F HN 0.010 nan 8.300 nan 0.000 0.587 85 T N -4.902 109.796 114.554 0.240 0.000 3.065 85 T HA 0.029 4.379 4.350 0.000 0.000 0.252 85 T C 1.200 175.920 174.700 0.032 0.000 1.099 85 T CA 0.657 62.820 62.100 0.105 0.000 1.063 85 T CB 0.105 69.012 68.868 0.064 0.000 0.948 85 T HN 0.083 nan 8.240 nan 0.000 0.506 86 D N -0.556 119.860 120.400 0.027 0.000 2.454 86 D HA 0.203 4.844 4.640 0.000 0.000 0.219 86 D C -0.463 175.558 176.300 -0.465 0.000 1.081 86 D CA 0.276 54.134 54.000 -0.236 0.000 0.867 86 D CB 0.638 41.251 40.800 -0.312 0.000 1.054 86 D HN 0.420 nan 8.370 nan 0.000 0.500 87 Y N 0.427 120.798 120.300 0.118 0.000 2.576 87 Y HA 0.566 5.117 4.550 0.000 0.000 0.346 87 Y C 0.087 175.926 175.900 -0.102 0.000 1.018 87 Y CA -1.416 56.707 58.100 0.039 0.000 1.050 87 Y CB 1.525 40.035 38.460 0.083 0.000 1.280 87 Y HN -0.248 nan 8.280 nan 0.000 0.474 88 A N 0.978 123.813 122.820 0.024 0.000 2.340 88 A HA 0.783 5.104 4.320 0.000 0.000 0.268 88 A C 0.231 177.597 177.584 -0.363 0.000 1.100 88 A CA 0.473 52.413 52.037 -0.162 0.000 0.803 88 A CB -0.103 18.854 19.000 -0.073 0.000 1.043 88 A HN 1.108 nan 8.150 nan 0.000 0.488 89 G N -0.036 108.392 108.800 -0.620 0.000 2.404 89 G HA2 0.545 4.505 3.960 0.000 0.000 0.298 89 G HA3 0.545 4.505 3.960 0.000 0.000 0.298 89 G C -1.060 173.539 174.900 -0.503 0.000 1.577 89 G CA -0.086 44.593 45.100 -0.702 0.000 0.847 89 G HN 1.663 nan 8.290 nan 0.000 0.598 90 I N -1.647 118.920 120.570 -0.005 0.000 2.730 90 I HA 0.878 5.049 4.170 0.000 0.000 0.298 90 I C -1.049 175.269 176.117 0.335 0.000 1.089 90 I CA -1.557 59.872 61.300 0.215 0.000 1.041 90 I CB 2.493 40.606 38.000 0.189 0.000 1.235 90 I HN 0.428 nan 8.210 nan 0.000 0.423 91 I N 5.245 126.017 120.570 0.337 0.000 2.533 91 I HA 0.532 4.702 4.170 0.000 0.000 0.290 91 I C -1.215 175.035 176.117 0.221 0.000 1.056 91 I CA -0.677 60.736 61.300 0.189 0.000 1.057 91 I CB 2.050 40.123 38.000 0.122 0.000 1.240 91 I HN 0.749 nan 8.210 nan 0.000 0.423 92 Y N 4.499 124.848 120.300 0.081 0.000 2.655 92 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 92 Y C -1.530 174.399 175.900 0.048 0.000 1.154 92 Y CA -1.288 56.847 58.100 0.058 0.000 1.055 92 Y CB 1.381 39.874 38.460 0.054 0.000 1.295 92 Y HN 0.293 nan 8.280 nan 0.000 0.465 93 I N 1.967 122.673 120.570 0.226 0.000 2.509 93 I HA 0.554 4.724 4.170 0.000 0.000 0.293 93 I C -1.069 175.165 176.117 0.194 0.000 1.020 93 I CA -0.720 60.658 61.300 0.129 0.000 1.088 93 I CB 1.896 39.940 38.000 0.073 0.000 1.267 93 I HN 0.719 nan 8.210 nan 0.000 0.430 94 C N 3.862 123.252 119.300 0.150 0.000 2.561 94 C HA 0.359 4.820 4.460 0.000 0.000 0.319 94 C C 0.020 175.056 174.990 0.076 0.000 1.198 94 C CA -0.773 58.322 59.018 0.130 0.000 1.665 94 C CB 1.621 29.454 27.740 0.154 0.000 2.258 94 C HN 0.669 nan 8.230 nan 0.000 0.493 95 E N 1.264 121.500 120.200 0.059 0.000 2.338 95 E HA 0.495 4.845 4.350 0.000 0.000 0.272 95 E C -0.250 176.372 176.600 0.037 0.000 1.029 95 E CA 0.072 56.496 56.400 0.040 0.000 0.872 95 E CB 1.036 30.755 29.700 0.031 0.000 1.015 95 E HN 0.773 nan 8.360 nan 0.000 0.417 96 A N 3.238 126.076 122.820 0.029 0.000 2.401 96 A HA 0.351 4.671 4.320 0.000 0.000 0.310 96 A C -0.782 176.810 177.584 0.014 0.000 1.075 96 A CA -0.649 51.403 52.037 0.025 0.000 0.746 96 A CB 1.456 20.473 19.000 0.029 0.000 1.277 96 A HN 0.668 nan 8.150 nan 0.000 0.425 97 E N 2.059 122.264 120.200 0.009 0.000 2.102 97 E HA 0.476 4.826 4.350 0.000 0.000 0.263 97 E C -1.264 175.329 176.600 -0.012 0.000 0.894 97 E CA -0.435 55.962 56.400 -0.005 0.000 0.746 97 E CB 1.157 30.852 29.700 -0.009 0.000 1.129 97 E HN 0.435 nan 8.360 nan 0.000 0.416 98 V N 6.264 126.167 119.914 -0.018 0.000 2.508 98 V HA -0.001 4.119 4.120 0.000 0.000 0.281 98 V C 0.849 176.897 176.094 -0.078 0.000 1.041 98 V CA -0.030 62.255 62.300 -0.026 0.000 1.016 98 V CB 0.942 32.756 31.823 -0.015 0.000 0.984 98 V HN 0.775 nan 8.190 nan 0.000 0.478 99 L N 5.065 126.229 121.223 -0.098 0.000 2.269 99 L HA 0.352 4.692 4.340 0.000 0.000 0.200 99 L C -0.032 176.518 176.870 -0.534 0.000 1.069 99 L CA 1.080 55.757 54.840 -0.273 0.000 0.804 99 L CB -0.281 41.676 42.059 -0.169 0.000 0.987 99 L HN 0.570 nan 8.230 nan 0.000 0.468 100 Y N -1.340 118.963 120.300 0.005 0.000 2.492 100 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 100 Y C 0.517 176.419 175.900 0.003 0.000 0.997 100 Y CA -0.692 57.410 58.100 0.003 0.000 1.025 100 Y CB 1.933 40.394 38.460 0.002 0.000 1.263 100 Y HN 0.076 nan 8.280 nan 0.000 0.454 101 G N 0.000 108.897 108.800 0.162 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.153 45.100 0.088 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925