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 2hgj_1_M DATA FIRST_RESID 2 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKLEV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.699 176.600 0.165 0.000 0.988 2 K CA 0.000 56.354 56.287 0.112 0.000 0.838 2 K CB 0.000 32.583 32.500 0.138 0.000 1.064 3 T N -0.011 114.664 114.554 0.202 0.000 5.474 3 T HA -0.008 4.342 4.350 -0.000 0.000 0.228 3 T C -0.553 174.357 174.700 0.349 0.000 0.839 3 T CA 1.205 63.419 62.100 0.189 0.000 1.834 3 T CB -0.318 68.598 68.868 0.081 0.000 1.181 3 T HN 0.474 nan 8.240 nan 0.000 0.263 4 Y N -0.476 119.833 120.300 0.014 0.000 2.972 4 Y HA -0.047 4.503 4.550 -0.000 0.000 0.078 4 Y C 0.261 176.158 175.900 -0.007 0.000 2.315 4 Y CA -0.726 57.376 58.100 0.002 0.000 1.108 4 Y CB -2.213 36.255 38.460 0.013 0.000 1.786 4 Y HN 0.505 nan 8.280 nan 0.000 0.302 5 V N 0.875 120.771 119.914 -0.031 0.000 3.287 5 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 5 V C -1.431 174.647 176.094 -0.026 0.000 1.103 5 V CA -1.051 61.237 62.300 -0.019 0.000 1.159 5 V CB 0.691 32.486 31.823 -0.047 0.000 1.036 5 V HN 0.397 nan 8.190 nan 0.000 0.487 6 P HA 0.254 nan 4.420 nan 0.000 0.274 6 P C -0.597 176.671 177.300 -0.053 0.000 1.246 6 P CA -0.455 62.621 63.100 -0.040 0.000 0.795 6 P CB 0.875 32.562 31.700 -0.023 0.000 1.006 7 K N 1.102 121.463 120.400 -0.066 0.000 3.045 7 K HA 0.134 4.454 4.320 -0.000 0.000 0.355 7 K C 0.759 177.336 176.600 -0.037 0.000 1.033 7 K CA 0.693 56.945 56.287 -0.058 0.000 1.253 7 K CB -0.576 31.885 32.500 -0.065 0.000 1.198 7 K HN 0.397 nan 8.250 nan 0.000 0.487 8 Q N -1.204 118.581 119.800 -0.026 0.000 2.737 8 Q HA 0.289 4.628 4.340 -0.000 0.000 0.307 8 Q C -1.180 174.820 176.000 0.000 0.000 0.905 8 Q CA -0.667 55.129 55.803 -0.011 0.000 0.753 8 Q CB 1.405 30.137 28.738 -0.010 0.000 1.463 8 Q HN 0.508 nan 8.270 nan 0.000 0.455 9 V N 0.727 120.649 119.914 0.015 0.000 2.889 9 V HA 0.075 4.195 4.120 -0.000 0.000 0.293 9 V C 0.126 176.238 176.094 0.030 0.000 1.273 9 V CA 0.690 63.009 62.300 0.033 0.000 1.365 9 V CB -0.593 31.255 31.823 0.041 0.000 0.837 9 V HN 0.788 nan 8.190 nan 0.000 0.492 10 E N 5.678 125.901 120.200 0.039 0.000 2.846 10 E HA 0.292 4.642 4.350 -0.000 0.000 0.363 10 E C -3.018 173.602 176.600 0.033 0.000 0.933 10 E CA -1.047 55.373 56.400 0.034 0.000 0.766 10 E CB 1.699 31.405 29.700 0.009 0.000 1.404 10 E HN 0.634 nan 8.360 nan 0.000 0.408 11 P HA 0.383 nan 4.420 nan 0.000 0.288 11 P C -0.622 176.648 177.300 -0.050 0.000 1.291 11 P CA -0.232 62.862 63.100 -0.012 0.000 0.766 11 P CB 0.489 32.318 31.700 0.215 0.000 1.242 12 R N -2.159 118.232 120.500 -0.180 0.000 6.214 12 R HA 0.141 4.481 4.340 -0.000 0.000 0.254 12 R C -2.278 173.890 176.300 -0.220 0.000 0.907 12 R CA -0.366 55.693 56.100 -0.068 0.000 1.634 12 R CB -0.929 29.325 30.300 -0.076 0.000 1.185 12 R HN 0.568 nan 8.270 nan 0.000 0.764 13 W N 3.399 124.740 121.300 0.068 0.000 2.647 13 W HA 0.489 5.149 4.660 -0.000 0.000 0.328 13 W C -0.661 175.888 176.519 0.050 0.000 1.018 13 W CA -0.782 56.611 57.345 0.080 0.000 1.245 13 W CB 2.550 32.027 29.460 0.030 0.000 1.356 13 W HN 0.308 nan 8.180 nan 0.000 0.443 14 V N 5.315 125.344 119.914 0.192 0.000 2.435 14 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 14 V C 0.302 176.452 176.094 0.095 0.000 1.030 14 V CA -0.882 61.484 62.300 0.110 0.000 0.881 14 V CB 1.718 33.567 31.823 0.043 0.000 0.983 14 V HN 0.248 nan 8.190 nan 0.000 0.445 15 L N 5.497 126.743 121.223 0.037 0.000 2.295 15 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 15 L C -0.817 176.029 176.870 -0.040 0.000 1.079 15 L CA -0.258 54.555 54.840 -0.046 0.000 0.830 15 L CB 0.115 42.108 42.059 -0.111 0.000 1.200 15 L HN 0.414 nan 8.230 nan 0.000 0.438 16 I N 2.755 123.316 120.570 -0.015 0.000 2.321 16 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 16 I C 1.252 177.387 176.117 0.030 0.000 0.998 16 I CA -0.106 61.201 61.300 0.012 0.000 1.227 16 I CB 1.036 39.056 38.000 0.033 0.000 1.368 16 I HN 0.529 nan 8.210 nan 0.000 0.466 17 D N 6.091 126.507 120.400 0.027 0.000 2.321 17 D HA -0.349 4.291 4.640 -0.000 0.000 0.194 17 D C 1.433 177.791 176.300 0.097 0.000 1.013 17 D CA 2.765 56.799 54.000 0.057 0.000 0.863 17 D CB 0.313 41.139 40.800 0.043 0.000 1.011 17 D HN 0.764 nan 8.370 nan 0.000 0.457 18 A N 0.145 123.008 122.820 0.071 0.000 1.252 18 A HA -0.319 4.001 4.320 -0.000 0.000 0.267 18 A C 0.683 178.303 177.584 0.060 0.000 1.695 18 A CA 1.417 53.496 52.037 0.070 0.000 1.094 18 A CB -2.114 16.941 19.000 0.093 0.000 1.471 18 A HN 0.716 nan 8.150 nan 0.000 0.723 19 E N 1.117 121.359 120.200 0.070 0.000 2.598 19 E HA 0.220 4.570 4.350 -0.000 0.000 0.273 19 E C 1.274 177.901 176.600 0.045 0.000 1.029 19 E CA 1.569 58.002 56.400 0.057 0.000 0.985 19 E CB -0.295 29.443 29.700 0.064 0.000 0.988 19 E HN 2.476 nan 8.360 nan 0.000 0.460 20 G N 2.992 111.814 108.800 0.037 0.000 2.205 20 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.269 20 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.269 20 G C -0.078 174.839 174.900 0.028 0.000 0.977 20 G CA 1.080 46.199 45.100 0.031 0.000 0.652 20 G HN 0.516 nan 8.290 nan 0.000 0.539 21 K N 0.457 120.876 120.400 0.031 0.000 2.123 21 K HA 0.533 4.853 4.320 -0.000 0.000 0.259 21 K C 0.514 177.130 176.600 0.026 0.000 0.960 21 K CA 0.032 56.336 56.287 0.027 0.000 0.872 21 K CB 1.434 33.952 32.500 0.030 0.000 1.079 21 K HN 0.173 nan 8.250 nan 0.000 0.440 22 T N 2.798 117.365 114.554 0.022 0.000 2.752 22 T HA 0.145 4.495 4.350 -0.000 0.000 0.295 22 T C 1.369 176.082 174.700 0.022 0.000 0.923 22 T CA -0.498 61.615 62.100 0.021 0.000 1.112 22 T CB -0.312 68.566 68.868 0.017 0.000 0.884 22 T HN 0.557 nan 8.240 nan 0.000 0.525 23 L N 4.665 125.903 121.223 0.024 0.000 2.563 23 L HA -0.278 4.062 4.340 -0.000 0.000 0.247 23 L C 2.802 179.687 176.870 0.025 0.000 1.292 23 L CA 1.633 56.489 54.840 0.027 0.000 0.819 23 L CB -1.733 40.342 42.059 0.027 0.000 1.067 23 L HN 0.777 nan 8.230 nan 0.000 0.405 24 G N 0.068 108.882 108.800 0.023 0.000 2.556 24 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 24 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 24 G C 1.513 176.423 174.900 0.017 0.000 1.156 24 G CA 1.763 46.875 45.100 0.019 0.000 0.766 24 G HN 0.682 nan 8.290 nan 0.000 0.583 25 R N -0.078 120.431 120.500 0.015 0.000 2.075 25 R HA 0.145 4.485 4.340 -0.000 0.000 0.232 25 R C 2.346 178.655 176.300 0.015 0.000 1.126 25 R CA 1.230 57.337 56.100 0.012 0.000 0.963 25 R CB -1.128 29.178 30.300 0.010 0.000 0.858 25 R HN 0.331 nan 8.270 nan 0.000 0.435 26 L N 1.274 122.508 121.223 0.018 0.000 2.013 26 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 26 L C 2.242 179.124 176.870 0.021 0.000 1.073 26 L CA 1.973 56.825 54.840 0.020 0.000 0.753 26 L CB -1.186 40.888 42.059 0.025 0.000 0.890 26 L HN 0.339 nan 8.230 nan 0.000 0.432 27 A N -0.799 122.036 122.820 0.025 0.000 1.849 27 A HA -0.367 3.953 4.320 -0.000 0.000 0.216 27 A C 2.418 180.015 177.584 0.021 0.000 1.225 27 A CA 3.690 55.745 52.037 0.030 0.000 0.653 27 A CB -1.811 17.210 19.000 0.034 0.000 0.844 27 A HN 0.660 nan 8.150 nan 0.000 0.453 28 T N -0.576 113.987 114.554 0.015 0.000 2.731 28 T HA -0.352 3.998 4.350 -0.000 0.000 0.263 28 T C 1.729 176.432 174.700 0.005 0.000 1.033 28 T CA 2.547 64.651 62.100 0.008 0.000 1.160 28 T CB -0.703 68.168 68.868 0.005 0.000 0.849 28 T HN 0.599 nan 8.240 nan 0.000 0.469 29 K N 0.383 120.787 120.400 0.006 0.000 1.965 29 K HA -0.053 4.267 4.320 -0.000 0.000 0.220 29 K C 2.270 178.867 176.600 -0.005 0.000 1.046 29 K CA 1.849 58.137 56.287 0.001 0.000 0.974 29 K CB -0.654 31.849 32.500 0.005 0.000 0.738 29 K HN 0.354 nan 8.250 nan 0.000 0.444 30 I N 1.952 122.524 120.570 0.003 0.000 2.182 30 I HA -0.372 3.798 4.170 -0.000 0.000 0.248 30 I C 2.446 178.555 176.117 -0.013 0.000 1.073 30 I CA 1.739 63.040 61.300 0.001 0.000 1.335 30 I CB -0.890 37.124 38.000 0.023 0.000 1.031 30 I HN 0.303 nan 8.210 nan 0.000 0.420 31 A N 0.444 123.261 122.820 -0.005 0.000 1.885 31 A HA -0.333 3.987 4.320 -0.000 0.000 0.215 31 A C 2.426 179.987 177.584 -0.038 0.000 1.255 31 A CA 3.394 55.420 52.037 -0.018 0.000 0.692 31 A CB -1.624 17.373 19.000 -0.005 0.000 0.842 31 A HN 0.463 nan 8.150 nan 0.000 0.465 32 T N 1.138 115.679 114.554 -0.023 0.000 2.849 32 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 32 T C 1.814 176.495 174.700 -0.032 0.000 1.066 32 T CA 1.243 63.335 62.100 -0.014 0.000 1.130 32 T CB -0.507 68.370 68.868 0.014 0.000 0.864 32 T HN 0.493 nan 8.240 nan 0.000 0.481 33 L N 1.219 122.409 121.223 -0.057 0.000 1.990 33 L HA -0.024 4.316 4.340 -0.000 0.000 0.213 33 L C 1.259 178.071 176.870 -0.097 0.000 1.072 33 L CA 1.908 56.691 54.840 -0.094 0.000 0.755 33 L CB -1.362 40.653 42.059 -0.073 0.000 0.889 33 L HN 0.260 nan 8.230 nan 0.000 0.432 34 L N 1.695 122.861 121.223 -0.096 0.000 3.053 34 L HA 0.023 4.363 4.340 -0.000 0.000 0.244 34 L C 1.918 178.715 176.870 -0.121 0.000 1.430 34 L CA -0.067 54.692 54.840 -0.136 0.000 1.143 34 L CB -0.589 41.370 42.059 -0.166 0.000 1.539 34 L HN 0.304 nan 8.230 nan 0.000 0.442 35 R N 0.571 121.026 120.500 -0.075 0.000 2.340 35 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 35 R C 1.734 178.008 176.300 -0.042 0.000 0.998 35 R CA 1.055 57.144 56.100 -0.019 0.000 0.874 35 R CB -0.820 29.526 30.300 0.077 0.000 0.721 35 R HN 0.381 nan 8.270 nan 0.000 0.473 36 G N -0.413 108.381 108.800 -0.011 0.000 2.284 36 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.201 36 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.201 36 G C -0.015 174.930 174.900 0.074 0.000 0.998 36 G CA 0.096 45.181 45.100 -0.025 0.000 0.651 36 G HN 0.391 nan 8.290 nan 0.000 0.489 37 K N -0.308 120.167 120.400 0.124 0.000 2.764 37 K HA 0.578 4.898 4.320 -0.000 0.000 0.239 37 K C 0.002 176.747 176.600 0.243 0.000 1.048 37 K CA -0.613 55.810 56.287 0.227 0.000 1.057 37 K CB 0.458 33.025 32.500 0.111 0.000 1.251 37 K HN 0.241 nan 8.250 nan 0.000 0.524 38 H N 2.020 121.269 119.070 0.299 0.000 2.054 38 H HA 0.080 4.636 4.556 -0.000 0.000 0.135 38 H C -1.034 174.657 175.328 0.605 0.000 0.924 38 H CA -0.074 56.124 56.048 0.250 0.000 0.563 38 H CB 0.762 30.579 29.762 0.092 0.000 0.495 38 H HN 0.530 nan 8.280 nan 0.000 0.344 39 R N 3.268 124.147 120.500 0.632 0.000 2.368 39 R HA 0.306 4.646 4.340 -0.000 0.000 0.302 39 R C -2.417 173.849 176.300 -0.057 0.000 1.002 39 R CA -1.703 54.563 56.100 0.278 0.000 0.929 39 R CB 1.168 31.523 30.300 0.092 0.000 1.073 39 R HN 0.044 nan 8.270 nan 0.000 0.464 40 P HA -0.246 nan 4.420 nan 0.000 0.275 40 P C -0.767 175.878 177.300 -1.093 0.000 1.212 40 P CA 0.654 62.618 63.100 -1.895 0.000 0.793 40 P CB 0.308 31.416 31.700 -0.986 0.000 0.820 41 D N -2.511 117.272 120.400 -1.028 0.000 2.931 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 41 D C -0.331 175.962 176.300 -0.012 0.000 1.180 41 D CA 0.990 54.831 54.000 -0.266 0.000 0.784 41 D CB -1.822 38.881 40.800 -0.160 0.000 1.093 41 D HN 0.508 nan 8.370 nan 0.000 0.421 42 W N 1.589 122.893 121.300 0.007 0.000 2.838 42 W HA 0.339 4.999 4.660 -0.000 0.000 0.412 42 W C 1.053 177.562 176.519 -0.016 0.000 1.236 42 W CA 0.081 57.423 57.345 -0.005 0.000 1.501 42 W CB -1.231 28.225 29.460 -0.006 0.000 1.617 42 W HN 0.131 nan 8.180 nan 0.000 0.496 43 T N -1.355 113.295 114.554 0.160 0.000 2.563 43 T HA -0.011 4.339 4.350 -0.000 0.000 0.195 43 T C -1.492 173.229 174.700 0.035 0.000 2.289 43 T CA 0.032 62.182 62.100 0.084 0.000 0.928 43 T CB -0.759 68.163 68.868 0.091 0.000 2.435 43 T HN 0.099 nan 8.240 nan 0.000 0.309 44 P HA -0.217 nan 4.420 nan 0.000 0.222 44 P C 0.621 177.922 177.300 0.000 0.000 0.846 44 P CA 2.390 65.496 63.100 0.011 0.000 1.068 44 P CB -0.805 30.904 31.700 0.015 0.000 0.669 45 N N -0.545 118.157 118.700 0.004 0.000 2.786 45 N HA 0.066 4.806 4.740 -0.000 0.000 0.201 45 N C 0.709 176.210 175.510 -0.015 0.000 1.405 45 N CA 0.591 53.638 53.050 -0.004 0.000 0.959 45 N CB -0.428 38.060 38.487 0.001 0.000 1.092 45 N HN 0.124 nan 8.380 nan 0.000 0.449 46 V N -2.971 116.930 119.914 -0.022 0.000 0.688 46 V HA 0.091 4.211 4.120 -0.000 0.000 0.092 46 V C -0.192 175.886 176.094 -0.026 0.000 0.827 46 V CA -0.251 62.022 62.300 -0.045 0.000 3.108 46 V CB -1.352 30.434 31.823 -0.060 0.000 0.218 46 V HN 0.641 nan 8.190 nan 0.000 0.145 47 A N -1.547 121.249 122.820 -0.039 0.000 5.758 47 A HA 0.134 4.454 4.320 -0.000 0.000 0.387 47 A C 0.491 178.039 177.584 -0.060 0.000 1.945 47 A CA 1.479 53.500 52.037 -0.027 0.000 0.586 47 A CB -1.531 17.485 19.000 0.026 0.000 2.095 47 A HN 2.358 nan 8.150 nan 0.000 0.410 48 M N -0.356 119.218 119.600 -0.043 0.000 6.016 48 M HA -0.287 4.193 4.480 -0.000 0.000 0.329 48 M C 1.868 178.070 176.300 -0.164 0.000 0.784 48 M CA 4.367 59.620 55.300 -0.078 0.000 0.976 48 M CB -0.890 31.701 32.600 -0.015 0.000 1.343 48 M HN 2.948 nan 8.290 nan 0.000 0.882 49 G N 1.676 110.396 108.800 -0.134 0.000 2.337 49 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.290 49 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.290 49 G C -0.077 174.667 174.900 -0.259 0.000 1.003 49 G CA 0.753 45.735 45.100 -0.198 0.000 0.825 49 G HN 0.899 nan 8.290 nan 0.000 0.509 50 D N -0.936 119.347 120.400 -0.195 0.000 4.359 50 D HA -0.167 4.473 4.640 -0.000 0.000 0.145 50 D C 0.413 176.578 176.300 -0.225 0.000 0.987 50 D CA 0.664 54.550 54.000 -0.189 0.000 0.614 50 D CB 0.028 40.756 40.800 -0.119 0.000 1.131 50 D HN 0.199 nan 8.370 nan 0.000 0.587 51 F N 3.367 122.991 119.950 -0.543 0.000 2.506 51 F HA 0.097 4.624 4.527 -0.000 0.000 0.369 51 F C 0.928 176.573 175.800 -0.258 0.000 1.114 51 F CA -0.074 57.586 58.000 -0.567 0.000 1.121 51 F CB 0.662 38.756 39.000 -1.510 0.000 1.104 51 F HN 0.024 nan 8.300 nan 0.000 0.564 52 V N 6.346 126.317 119.914 0.095 0.000 2.435 52 V HA 0.733 4.853 4.120 -0.000 0.000 0.290 52 V C -0.909 175.303 176.094 0.198 0.000 1.030 52 V CA -0.471 61.904 62.300 0.125 0.000 0.881 52 V CB 1.740 33.589 31.823 0.043 0.000 0.983 52 V HN 0.371 nan 8.190 nan 0.000 0.445 53 V N 6.652 126.700 119.914 0.224 0.000 2.735 53 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 53 V C -0.274 175.917 176.094 0.162 0.000 1.061 53 V CA 0.044 62.473 62.300 0.216 0.000 0.913 53 V CB 1.909 33.957 31.823 0.375 0.000 1.005 53 V HN 1.066 nan 8.190 nan 0.000 0.428 54 V N 4.617 124.615 119.914 0.141 0.000 3.226 54 V HA 0.971 5.091 4.120 -0.000 0.000 0.304 54 V C -1.792 174.514 176.094 0.354 0.000 1.336 54 V CA -0.214 62.213 62.300 0.211 0.000 1.066 54 V CB 2.319 34.202 31.823 0.099 0.000 1.087 54 V HN 0.742 nan 8.190 nan 0.000 0.451 55 V N 0.953 121.132 119.914 0.442 0.000 3.285 55 V HA 0.589 4.709 4.120 -0.000 0.000 0.293 55 V C -0.372 175.817 176.094 0.158 0.000 1.563 55 V CA -0.004 62.438 62.300 0.236 0.000 1.058 55 V CB 2.180 33.927 31.823 -0.127 0.000 1.142 55 V HN 1.163 nan 8.190 nan 0.000 0.470 56 N N -0.099 118.645 118.700 0.073 0.000 2.815 56 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 56 N C 0.787 176.333 175.510 0.060 0.000 1.114 56 N CA 0.972 54.064 53.050 0.069 0.000 0.717 56 N CB -0.956 37.591 38.487 0.100 0.000 1.074 56 N HN 1.013 nan 8.380 nan 0.000 0.555 57 A N 0.722 123.571 122.820 0.049 0.000 2.014 57 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 57 A C 1.571 179.176 177.584 0.035 0.000 1.163 57 A CA 1.526 53.587 52.037 0.040 0.000 0.652 57 A CB -0.139 18.877 19.000 0.027 0.000 0.808 57 A HN 0.500 nan 8.150 nan 0.000 0.449 58 D N -0.176 120.244 120.400 0.032 0.000 2.403 58 D HA -0.058 4.582 4.640 -0.000 0.000 0.260 58 D C 0.108 176.426 176.300 0.029 0.000 1.243 58 D CA 0.581 54.598 54.000 0.029 0.000 0.918 58 D CB -0.309 40.506 40.800 0.025 0.000 0.939 58 D HN 0.537 nan 8.370 nan 0.000 0.507 59 K N 0.116 120.535 120.400 0.032 0.000 3.118 59 K HA 0.232 4.552 4.320 -0.000 0.000 0.157 59 K C 0.006 176.626 176.600 0.032 0.000 1.043 59 K CA -0.424 55.881 56.287 0.031 0.000 1.073 59 K CB 0.254 32.775 32.500 0.034 0.000 0.685 59 K HN 0.037 nan 8.250 nan 0.000 0.390 60 I N 1.369 121.958 120.570 0.032 0.000 2.945 60 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 60 I C 0.602 176.736 176.117 0.028 0.000 1.093 60 I CA -0.496 60.823 61.300 0.032 0.000 1.336 60 I CB 0.546 38.565 38.000 0.033 0.000 1.435 60 I HN 0.086 nan 8.210 nan 0.000 0.593 61 R N 2.331 122.847 120.500 0.026 0.000 2.368 61 R HA 0.378 4.718 4.340 -0.000 0.000 0.302 61 R C 0.210 176.523 176.300 0.022 0.000 1.002 61 R CA -0.610 55.504 56.100 0.023 0.000 0.929 61 R CB 1.256 31.569 30.300 0.021 0.000 1.073 61 R HN 0.463 nan 8.270 nan 0.000 0.464 62 V N 1.659 121.585 119.914 0.020 0.000 2.465 62 V HA -0.136 3.984 4.120 -0.000 0.000 0.138 62 V C 1.170 177.275 176.094 0.018 0.000 0.715 62 V CA 1.631 63.943 62.300 0.020 0.000 1.278 62 V CB -0.303 31.531 31.823 0.017 0.000 0.829 62 V HN 1.066 nan 8.190 nan 0.000 0.405 63 T N -4.539 110.024 114.554 0.016 0.000 3.824 63 T HA 0.421 4.771 4.350 -0.000 0.000 0.308 63 T C 0.928 175.635 174.700 0.012 0.000 0.879 63 T CA 0.812 62.920 62.100 0.014 0.000 0.882 63 T CB -0.076 68.801 68.868 0.014 0.000 1.185 63 T HN 2.099 nan 8.240 nan 0.000 0.730 64 G N 1.550 110.357 108.800 0.012 0.000 2.175 64 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 64 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 64 G C 0.757 175.663 174.900 0.011 0.000 0.982 64 G CA 0.659 45.765 45.100 0.011 0.000 0.641 64 G HN 0.566 nan 8.290 nan 0.000 0.527 65 K N 0.521 120.929 120.400 0.012 0.000 1.984 65 K HA 0.337 4.657 4.320 -0.000 0.000 0.219 65 K C 1.069 177.677 176.600 0.013 0.000 1.033 65 K CA 1.296 57.590 56.287 0.013 0.000 0.983 65 K CB -0.315 32.194 32.500 0.015 0.000 0.762 65 K HN 0.591 nan 8.250 nan 0.000 0.445 66 K N 0.198 120.608 120.400 0.015 0.000 6.744 66 K HA -0.213 4.107 4.320 -0.000 0.000 0.720 66 K C -0.821 175.787 176.600 0.014 0.000 2.325 66 K CA 0.579 56.875 56.287 0.015 0.000 1.691 66 K CB -1.260 31.247 32.500 0.013 0.000 1.863 66 K HN 0.350 nan 8.250 nan 0.000 0.302 67 L N 0.829 122.061 121.223 0.015 0.000 0.585 67 L HA -0.299 4.041 4.340 -0.000 0.000 0.356 67 L C 0.634 177.514 176.870 0.017 0.000 0.995 67 L CA 0.991 55.840 54.840 0.015 0.000 1.223 67 L CB -0.330 41.736 42.059 0.012 0.000 0.010 67 L HN 1.037 nan 8.230 nan 0.000 0.091 68 E N -1.300 118.911 120.200 0.018 0.000 2.868 68 E HA -0.251 4.099 4.350 -0.000 0.000 0.278 68 E C -0.781 175.832 176.600 0.022 0.000 1.009 68 E CA 1.048 57.459 56.400 0.018 0.000 0.856 68 E CB -1.074 28.634 29.700 0.014 0.000 1.428 68 E HN 0.513 nan 8.360 nan 0.000 0.423 69 Q N 0.313 120.130 119.800 0.029 0.000 2.961 69 Q HA 0.367 4.707 4.340 -0.000 0.000 0.223 69 Q C -1.232 174.797 176.000 0.048 0.000 0.859 69 Q CA -0.630 55.195 55.803 0.036 0.000 0.771 69 Q CB 1.125 29.884 28.738 0.034 0.000 1.389 69 Q HN -0.064 nan 8.270 nan 0.000 0.460 70 K N 2.403 122.838 120.400 0.059 0.000 2.450 70 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 70 K C -0.254 176.413 176.600 0.112 0.000 0.953 70 K CA -0.703 55.627 56.287 0.071 0.000 0.844 70 K CB 1.724 34.260 32.500 0.059 0.000 1.103 70 K HN 0.524 nan 8.250 nan 0.000 0.429 71 I N 2.926 123.569 120.570 0.122 0.000 2.752 71 I HA -0.060 4.110 4.170 -0.000 0.000 0.287 71 I C 0.423 176.643 176.117 0.171 0.000 1.188 71 I CA -0.172 61.238 61.300 0.183 0.000 1.427 71 I CB -0.341 37.724 38.000 0.108 0.000 1.365 71 I HN 0.563 nan 8.210 nan 0.000 0.585 72 Y N 5.119 125.481 120.300 0.103 0.000 2.342 72 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 72 Y C -0.566 175.376 175.900 0.071 0.000 0.965 72 Y CA -0.547 57.595 58.100 0.070 0.000 1.159 72 Y CB 1.184 39.679 38.460 0.058 0.000 1.157 72 Y HN 0.498 nan 8.280 nan 0.000 0.486 73 T N 7.553 121.806 114.554 -0.503 0.000 3.226 73 T HA 0.232 4.582 4.350 -0.000 0.000 0.378 73 T C -0.494 174.035 174.700 -0.285 0.000 1.380 73 T CA -0.656 61.176 62.100 -0.446 0.000 1.396 73 T CB -0.153 68.652 68.868 -0.105 0.000 1.044 73 T HN 0.716 nan 8.240 nan 0.000 0.586 74 R N 2.587 122.763 120.500 -0.540 0.000 3.070 74 R HA 0.188 4.528 4.340 -0.000 0.000 0.252 74 R C -0.140 176.172 176.300 0.019 0.000 1.370 74 R CA -0.418 55.581 56.100 -0.168 0.000 1.482 74 R CB -0.144 30.071 30.300 -0.142 0.000 1.220 74 R HN 0.410 nan 8.270 nan 0.000 0.622 75 Y N 0.641 120.842 120.300 -0.165 0.000 2.200 75 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 75 Y C 1.041 176.882 175.900 -0.099 0.000 1.137 75 Y CA 0.053 58.088 58.100 -0.108 0.000 1.163 75 Y CB -0.558 37.855 38.460 -0.078 0.000 0.988 75 Y HN 0.366 nan 8.280 nan 0.000 0.518 76 S N -0.026 115.733 115.700 0.097 0.000 4.404 76 S HA -0.151 4.319 4.470 -0.000 0.000 0.839 76 S C 1.231 175.850 174.600 0.032 0.000 1.214 76 S CA 0.448 58.658 58.200 0.018 0.000 1.131 76 S CB -0.419 62.776 63.200 -0.009 0.000 2.045 76 S HN 0.759 nan 8.310 nan 0.000 0.312 77 G N 1.907 110.741 108.800 0.055 0.000 3.340 77 G HA2 0.318 4.278 3.960 -0.000 0.000 0.240 77 G HA3 0.318 4.278 3.960 -0.000 0.000 0.240 77 G C -0.021 175.002 174.900 0.204 0.000 1.327 77 G CA -0.034 45.127 45.100 0.103 0.000 1.170 77 G HN 0.846 nan 8.290 nan 0.000 0.520 78 Y N -1.832 118.489 120.300 0.036 0.000 2.518 78 Y HA -0.200 4.350 4.550 -0.000 0.000 0.022 78 Y C -1.509 174.407 175.900 0.028 0.000 1.713 78 Y CA 0.247 58.369 58.100 0.037 0.000 1.411 78 Y CB -0.750 37.729 38.460 0.032 0.000 2.057 78 Y HN 0.345 nan 8.280 nan 0.000 0.256 79 P HA -0.156 nan 4.420 nan 0.000 0.014 79 P C -0.157 177.206 177.300 0.105 0.000 0.568 79 P CA 1.909 65.109 63.100 0.166 0.000 1.035 79 P CB -0.988 30.795 31.700 0.137 0.000 1.908 80 G N -0.031 108.822 108.800 0.089 0.000 3.113 80 G HA2 0.503 4.463 3.960 -0.000 0.000 0.301 80 G HA3 0.503 4.463 3.960 -0.000 0.000 0.301 80 G C 0.421 175.338 174.900 0.028 0.000 1.606 80 G CA 0.176 45.303 45.100 0.045 0.000 1.060 80 G HN 0.386 nan 8.290 nan 0.000 0.540 81 G N 1.282 110.097 108.800 0.027 0.000 2.886 81 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.276 81 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.276 81 G C 0.853 175.760 174.900 0.012 0.000 0.382 81 G CA -0.249 44.864 45.100 0.023 0.000 1.168 81 G HN 0.873 nan 8.290 nan 0.000 0.205 82 L N 2.265 123.509 121.223 0.035 0.000 2.777 82 L HA 0.132 4.472 4.340 -0.000 0.000 0.244 82 L C 1.041 177.890 176.870 -0.035 0.000 1.235 82 L CA -0.059 54.791 54.840 0.015 0.000 1.062 82 L CB -0.981 41.158 42.059 0.134 0.000 1.340 82 L HN 0.667 nan 8.230 nan 0.000 0.439 83 K N 1.846 122.227 120.400 -0.032 0.000 5.510 83 K HA -0.179 4.141 4.320 -0.000 0.000 0.595 83 K C -0.399 176.191 176.600 -0.016 0.000 1.631 83 K CA 0.913 57.175 56.287 -0.042 0.000 1.368 83 K CB -0.342 32.115 32.500 -0.071 0.000 1.839 83 K HN 0.403 nan 8.250 nan 0.000 0.296 84 K N 3.348 123.752 120.400 0.007 0.000 2.316 84 K HA 0.382 4.702 4.320 -0.000 0.000 0.267 84 K C -0.448 176.160 176.600 0.014 0.000 1.025 84 K CA -0.725 55.582 56.287 0.033 0.000 0.896 84 K CB 0.795 33.319 32.500 0.040 0.000 1.124 84 K HN 0.210 nan 8.250 nan 0.000 0.451 85 I N 5.328 125.909 120.570 0.019 0.000 2.411 85 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 85 I C -2.469 173.660 176.117 0.019 0.000 1.012 85 I CA -2.419 58.883 61.300 0.004 0.000 1.119 85 I CB 1.584 39.573 38.000 -0.018 0.000 1.261 85 I HN 0.338 nan 8.210 nan 0.000 0.448 86 P HA 0.181 nan 4.420 nan 0.000 0.274 86 P C 1.308 178.620 177.300 0.020 0.000 1.231 86 P CA -0.531 62.582 63.100 0.020 0.000 0.790 86 P CB 0.633 32.341 31.700 0.014 0.000 0.951 87 L N 0.444 121.684 121.223 0.027 0.000 2.034 87 L HA -0.328 4.012 4.340 -0.000 0.000 0.217 87 L C 1.451 178.332 176.870 0.019 0.000 1.077 87 L CA 2.057 56.913 54.840 0.027 0.000 0.769 87 L CB -1.303 40.774 42.059 0.029 0.000 0.890 87 L HN 0.168 nan 8.230 nan 0.000 0.435 88 E N 1.504 121.712 120.200 0.013 0.000 2.068 88 E HA -0.257 4.093 4.350 -0.000 0.000 0.207 88 E C 2.159 178.761 176.600 0.003 0.000 1.032 88 E CA 2.391 58.796 56.400 0.008 0.000 0.839 88 E CB -0.397 29.305 29.700 0.005 0.000 0.758 88 E HN 0.704 nan 8.360 nan 0.000 0.457 89 K N 0.791 121.188 120.400 -0.005 0.000 2.243 89 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 89 K C 2.001 178.590 176.600 -0.018 0.000 1.051 89 K CA 0.905 57.181 56.287 -0.019 0.000 0.970 89 K CB -0.485 31.994 32.500 -0.036 0.000 0.755 89 K HN 0.217 nan 8.250 nan 0.000 0.465 90 M N 1.340 120.938 119.600 -0.004 0.000 2.471 90 M HA -0.279 4.201 4.480 -0.000 0.000 0.260 90 M C 2.312 178.630 176.300 0.030 0.000 1.065 90 M CA 2.808 58.115 55.300 0.012 0.000 1.075 90 M CB -0.641 31.977 32.600 0.029 0.000 1.258 90 M HN 0.298 nan 8.290 nan 0.000 0.457 91 L N -1.612 119.630 121.223 0.031 0.000 1.988 91 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 91 L C 2.558 179.450 176.870 0.035 0.000 1.071 91 L CA 1.590 56.453 54.840 0.038 0.000 0.744 91 L CB -1.610 40.467 42.059 0.029 0.000 0.893 91 L HN 0.253 nan 8.230 nan 0.000 0.433 92 A N 0.098 122.929 122.820 0.017 0.000 2.038 92 A HA -0.289 4.031 4.320 -0.000 0.000 0.224 92 A C 2.204 179.796 177.584 0.013 0.000 1.190 92 A CA 3.202 55.244 52.037 0.008 0.000 0.668 92 A CB -1.384 17.612 19.000 -0.006 0.000 0.820 92 A HN 0.760 nan 8.150 nan 0.000 0.474 93 T N -4.058 110.503 114.554 0.012 0.000 3.019 93 T HA 0.211 4.561 4.350 -0.000 0.000 0.247 93 T C 0.674 175.542 174.700 0.280 0.000 0.992 93 T CA 0.617 62.736 62.100 0.032 0.000 1.036 93 T CB 0.097 68.857 68.868 -0.181 0.000 1.063 93 T HN 0.671 nan 8.240 nan 0.000 0.476 94 H N 1.644 120.707 119.070 -0.013 0.000 2.511 94 H HA 0.224 4.780 4.556 -0.000 0.000 0.228 94 H C -1.915 173.405 175.328 -0.013 0.000 1.424 94 H CA -1.917 54.122 56.048 -0.016 0.000 1.321 94 H CB 1.510 31.255 29.762 -0.029 0.000 1.720 94 H HN 0.166 nan 8.280 nan 0.000 0.512 95 P HA -0.246 nan 4.420 nan 0.000 0.215 95 P C 1.635 178.954 177.300 0.032 0.000 1.153 95 P CA 1.352 64.485 63.100 0.055 0.000 0.853 95 P CB 0.493 32.219 31.700 0.042 0.000 0.788 96 E N 0.989 121.195 120.200 0.010 0.000 2.049 96 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 96 E C 1.958 178.538 176.600 -0.034 0.000 1.007 96 E CA 1.320 57.706 56.400 -0.024 0.000 0.809 96 E CB -1.002 28.669 29.700 -0.048 0.000 0.749 96 E HN 0.091 nan 8.360 nan 0.000 0.450 97 R N 1.160 121.635 120.500 -0.043 0.000 2.080 97 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 97 R C 2.802 179.097 176.300 -0.009 0.000 1.137 97 R CA 1.220 57.289 56.100 -0.053 0.000 0.943 97 R CB -1.816 28.455 30.300 -0.048 0.000 0.846 97 R HN 0.222 nan 8.270 nan 0.000 0.431 98 V N 2.489 122.420 119.914 0.028 0.000 2.232 98 V HA -0.366 3.754 4.120 -0.000 0.000 0.254 98 V C 2.542 178.676 176.094 0.066 0.000 1.058 98 V CA 2.565 64.896 62.300 0.053 0.000 1.048 98 V CB -1.203 30.650 31.823 0.051 0.000 0.668 98 V HN 0.376 nan 8.190 nan 0.000 0.462 99 L N -0.400 120.850 121.223 0.045 0.000 2.043 99 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 99 L C 2.226 179.129 176.870 0.056 0.000 1.075 99 L CA 2.108 56.977 54.840 0.048 0.000 0.752 99 L CB -1.381 40.698 42.059 0.034 0.000 0.891 99 L HN 0.284 nan 8.230 nan 0.000 0.432 100 E N 0.416 120.630 120.200 0.025 0.000 2.063 100 E HA -0.363 3.987 4.350 -0.000 0.000 0.221 100 E C 2.236 178.868 176.600 0.053 0.000 1.052 100 E CA 2.299 58.694 56.400 -0.008 0.000 0.891 100 E CB -1.161 28.483 29.700 -0.092 0.000 0.792 100 E HN 0.786 nan 8.360 nan 0.000 0.482 101 H N 0.026 119.061 119.070 -0.058 0.000 2.368 101 H HA -0.248 4.308 4.556 -0.000 0.000 0.292 101 H C 1.964 177.296 175.328 0.007 0.000 1.117 101 H CA 1.197 57.224 56.048 -0.035 0.000 1.231 101 H CB 0.091 29.849 29.762 -0.007 0.000 1.359 101 H HN 0.260 nan 8.280 nan 0.000 0.490 102 A N 0.508 123.398 122.820 0.117 0.000 1.841 102 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 102 A C 2.704 180.340 177.584 0.087 0.000 1.199 102 A CA 2.463 54.536 52.037 0.060 0.000 0.621 102 A CB -1.330 17.704 19.000 0.056 0.000 0.835 102 A HN 0.443 nan 8.150 nan 0.000 0.445 103 V N -0.723 119.266 119.914 0.125 0.000 2.233 103 V HA -0.400 3.720 4.120 -0.000 0.000 0.252 103 V C 2.161 178.456 176.094 0.335 0.000 1.063 103 V CA 2.811 65.236 62.300 0.208 0.000 1.032 103 V CB -1.198 30.787 31.823 0.270 0.000 0.645 103 V HN 0.535 nan 8.190 nan 0.000 0.446 104 K N 1.656 122.276 120.400 0.366 0.000 1.987 104 K HA -0.134 4.186 4.320 -0.000 0.000 0.216 104 K C 2.481 179.240 176.600 0.265 0.000 1.051 104 K CA 1.979 58.569 56.287 0.506 0.000 0.942 104 K CB -1.856 30.677 32.500 0.054 0.000 0.722 104 K HN 0.670 nan 8.250 nan 0.000 0.444 105 G N 1.613 110.468 108.800 0.092 0.000 2.728 105 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.224 105 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.224 105 G C 1.601 176.523 174.900 0.036 0.000 1.123 105 G CA 2.038 47.142 45.100 0.007 0.000 0.755 105 G HN 0.321 nan 8.290 nan 0.000 0.622 106 M N -0.622 119.015 119.600 0.062 0.000 2.447 106 M HA 0.309 4.789 4.480 -0.000 0.000 0.266 106 M C 1.224 177.535 176.300 0.018 0.000 1.120 106 M CA -0.169 55.150 55.300 0.031 0.000 1.166 106 M CB 0.107 32.718 32.600 0.018 0.000 1.349 106 M HN 0.153 nan 8.290 nan 0.000 0.463 107 L N 4.535 125.779 121.223 0.035 0.000 2.628 107 L HA 0.085 4.425 4.340 -0.000 0.000 0.274 107 L C -2.169 174.675 176.870 -0.042 0.000 1.209 107 L CA -0.961 53.815 54.840 -0.107 0.000 0.930 107 L CB 0.384 42.168 42.059 -0.458 0.000 1.183 107 L HN -0.067 nan 8.230 nan 0.000 0.492 108 P HA 0.473 nan 4.420 nan 0.000 0.307 108 P C -1.300 175.976 177.300 -0.040 0.000 1.307 108 P CA -0.563 62.516 63.100 -0.034 0.000 0.814 108 P CB 1.774 33.453 31.700 -0.035 0.000 1.311 109 K N -2.364 118.027 120.400 -0.016 0.000 3.510 109 K HA -0.037 4.283 4.320 -0.000 0.000 0.873 109 K C 0.328 176.934 176.600 0.010 0.000 2.131 109 K CA 1.437 57.717 56.287 -0.012 0.000 1.393 109 K CB -1.933 30.547 32.500 -0.033 0.000 2.631 109 K HN 0.705 nan 8.250 nan 0.000 0.210 110 G N -0.850 107.957 108.800 0.010 0.000 2.560 110 G HA2 0.309 4.269 3.960 -0.000 0.000 0.212 110 G HA3 0.309 4.269 3.960 -0.000 0.000 0.212 110 G C -1.765 173.149 174.900 0.022 0.000 2.038 110 G CA 0.232 45.347 45.100 0.024 0.000 0.728 110 G HN 0.545 nan 8.290 nan 0.000 0.784 111 P HA -0.067 nan 4.420 nan 0.000 0.216 111 P C 1.940 179.236 177.300 -0.006 0.000 1.150 111 P CA 1.027 64.134 63.100 0.011 0.000 0.843 111 P CB 0.071 31.776 31.700 0.009 0.000 0.787 112 L N -0.620 120.590 121.223 -0.022 0.000 1.971 112 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 112 L C 2.907 179.726 176.870 -0.085 0.000 1.083 112 L CA 2.193 57.003 54.840 -0.051 0.000 0.753 112 L CB -2.105 39.923 42.059 -0.052 0.000 0.893 112 L HN 0.060 nan 8.230 nan 0.000 0.436 113 G N 0.104 108.845 108.800 -0.098 0.000 2.679 113 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.222 113 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.222 113 G C 1.621 176.412 174.900 -0.182 0.000 1.164 113 G CA 1.686 46.676 45.100 -0.185 0.000 0.769 113 G HN 0.326 nan 8.290 nan 0.000 0.610 114 R N 0.202 120.690 120.500 -0.021 0.000 2.223 114 R HA -0.183 4.157 4.340 -0.000 0.000 0.229 114 R C 2.687 179.004 176.300 0.030 0.000 1.105 114 R CA 2.340 58.484 56.100 0.074 0.000 0.880 114 R CB -0.575 29.763 30.300 0.064 0.000 0.853 114 R HN 0.348 nan 8.270 nan 0.000 0.429 115 R N 0.047 120.542 120.500 -0.009 0.000 2.185 115 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 115 R C 2.408 178.647 176.300 -0.101 0.000 1.159 115 R CA 1.657 57.742 56.100 -0.025 0.000 0.988 115 R CB -0.554 29.723 30.300 -0.038 0.000 0.871 115 R HN 0.384 nan 8.270 nan 0.000 0.458 116 L N -0.228 120.888 121.223 -0.179 0.000 2.027 116 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 116 L C 1.864 178.588 176.870 -0.243 0.000 1.074 116 L CA 1.573 56.236 54.840 -0.294 0.000 0.745 116 L CB -0.302 41.522 42.059 -0.391 0.000 0.898 116 L HN 0.050 nan 8.230 nan 0.000 0.433 117 F N 0.201 120.124 119.950 -0.045 0.000 2.154 117 F HA -0.297 4.230 4.527 -0.000 0.000 0.301 117 F C 2.374 178.183 175.800 0.016 0.000 1.087 117 F CA 1.479 59.471 58.000 -0.013 0.000 1.274 117 F CB -0.254 38.746 39.000 0.001 0.000 1.009 117 F HN 0.069 nan 8.300 nan 0.000 0.485 118 K N 0.188 120.691 120.400 0.172 0.000 1.991 118 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 118 K C 1.793 178.512 176.600 0.198 0.000 1.049 118 K CA 1.410 57.804 56.287 0.178 0.000 0.932 118 K CB -0.404 32.180 32.500 0.141 0.000 0.717 118 K HN 0.180 nan 8.250 nan 0.000 0.441 119 R N 0.742 121.209 120.500 -0.055 0.000 2.395 119 R HA -0.030 4.310 4.340 -0.000 0.000 0.203 119 R C -0.166 176.145 176.300 0.018 0.000 1.076 119 R CA 0.252 56.158 56.100 -0.323 0.000 1.059 119 R CB -0.255 29.410 30.300 -1.059 0.000 0.860 119 R HN 0.043 nan 8.270 nan 0.000 0.476 120 L N 0.510 121.811 121.223 0.129 0.000 2.381 120 L HA 0.392 4.732 4.340 -0.000 0.000 0.274 120 L C -1.356 175.628 176.870 0.190 0.000 0.988 120 L CA -0.577 54.358 54.840 0.158 0.000 0.824 120 L CB 1.633 43.786 42.059 0.157 0.000 1.263 120 L HN -0.191 nan 8.230 nan 0.000 0.410 121 K N 4.063 124.545 120.400 0.137 0.000 2.543 121 K HA 0.782 5.102 4.320 -0.000 0.000 0.255 121 K C -1.865 174.520 176.600 -0.358 0.000 0.934 121 K CA -0.668 55.605 56.287 -0.023 0.000 0.810 121 K CB 2.930 35.555 32.500 0.209 0.000 1.315 121 K HN 0.410 nan 8.250 nan 0.000 0.433 122 V N 2.961 122.436 119.914 -0.731 0.000 3.087 122 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 122 V C -2.006 173.414 176.094 -1.124 0.000 1.187 122 V CA -0.408 61.413 62.300 -0.797 0.000 0.999 122 V CB 1.768 33.440 31.823 -0.252 0.000 1.049 122 V HN 0.796 nan 8.190 nan 0.000 0.431 123 Y N 4.699 125.014 120.300 0.025 0.000 2.614 123 Y HA 0.641 5.191 4.550 -0.000 0.000 0.296 123 Y C 1.420 177.285 175.900 -0.057 0.000 0.942 123 Y CA -0.056 58.025 58.100 -0.032 0.000 1.111 123 Y CB 0.281 38.706 38.460 -0.057 0.000 1.182 123 Y HN 0.860 nan 8.280 nan 0.000 0.624 124 A N 0.620 123.442 122.820 0.004 0.000 2.027 124 A HA -0.337 3.983 4.320 -0.000 0.000 0.238 124 A C 2.061 179.658 177.584 0.022 0.000 1.809 124 A CA 2.101 54.149 52.037 0.017 0.000 0.738 124 A CB -1.366 17.642 19.000 0.013 0.000 0.832 124 A HN 0.747 nan 8.150 nan 0.000 0.554 125 G N -1.583 107.234 108.800 0.028 0.000 2.597 125 G HA2 0.232 4.192 3.960 -0.000 0.000 0.283 125 G HA3 0.232 4.192 3.960 -0.000 0.000 0.283 125 G C -0.486 174.410 174.900 -0.007 0.000 1.319 125 G CA -0.002 45.103 45.100 0.009 0.000 1.054 125 G HN 0.315 nan 8.290 nan 0.000 0.583 126 P HA -0.267 nan 4.420 nan 0.000 0.227 126 P C 0.430 177.754 177.300 0.040 0.000 0.791 126 P CA 2.963 66.084 63.100 0.035 0.000 1.075 126 P CB -0.043 31.661 31.700 0.006 0.000 0.728 127 D N -7.803 112.590 120.400 -0.012 0.000 3.538 127 D HA -0.078 4.562 4.640 -0.000 0.000 0.543 127 D C 1.183 177.452 176.300 -0.052 0.000 0.411 127 D CA 0.019 53.879 54.000 -0.233 0.000 0.983 127 D CB -1.755 39.163 40.800 0.196 0.000 1.426 127 D HN 0.119 nan 8.370 nan 0.000 0.238 128 H N 1.999 121.021 119.070 -0.081 0.000 2.325 128 H HA -0.053 4.503 4.556 -0.000 0.000 0.293 128 H C -0.844 174.420 175.328 -0.106 0.000 1.106 128 H CA 2.646 58.662 56.048 -0.054 0.000 1.247 128 H CB -1.656 28.072 29.762 -0.057 0.000 1.359 128 H HN 0.343 nan 8.280 nan 0.000 0.488 129 P HA -0.242 nan 4.420 nan 0.000 0.217 129 P C 0.801 177.964 177.300 -0.229 0.000 1.151 129 P CA 1.991 64.922 63.100 -0.282 0.000 0.849 129 P CB -0.092 31.456 31.700 -0.254 0.000 0.787 130 H N 0.336 119.431 119.070 0.041 0.000 2.265 130 H HA -0.170 4.386 4.556 -0.000 0.000 0.295 130 H C 2.621 177.930 175.328 -0.032 0.000 1.084 130 H CA 1.489 57.583 56.048 0.077 0.000 1.261 130 H CB -0.546 29.275 29.762 0.098 0.000 1.360 130 H HN 0.244 nan 8.280 nan 0.000 0.487 131 Q N 0.651 120.511 119.800 0.100 0.000 2.047 131 Q HA -0.290 4.050 4.340 -0.000 0.000 0.211 131 Q C 2.748 178.717 176.000 -0.051 0.000 1.005 131 Q CA 1.385 57.187 55.803 -0.001 0.000 0.866 131 Q CB -0.420 28.293 28.738 -0.040 0.000 0.938 131 Q HN 0.537 nan 8.270 nan 0.000 0.414 132 A N 1.320 124.085 122.820 -0.092 0.000 1.940 132 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 132 A C 1.218 178.717 177.584 -0.143 0.000 1.190 132 A CA 1.307 53.263 52.037 -0.135 0.000 0.647 132 A CB -0.422 18.451 19.000 -0.212 0.000 0.821 132 A HN 0.289 nan 8.150 nan 0.000 0.457 133 Q N -0.112 119.601 119.800 -0.145 0.000 2.513 133 Q HA 0.217 4.557 4.340 -0.000 0.000 0.227 133 Q C 0.797 176.735 176.000 -0.103 0.000 1.257 133 Q CA 0.158 55.891 55.803 -0.117 0.000 0.915 133 Q CB 0.419 29.149 28.738 -0.013 0.000 1.507 133 Q HN 0.567 nan 8.270 nan 0.000 0.543 134 R N 1.715 122.137 120.500 -0.130 0.000 2.081 134 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 134 R C -1.015 175.207 176.300 -0.130 0.000 1.131 134 R CA 0.802 56.834 56.100 -0.114 0.000 0.960 134 R CB -0.987 29.246 30.300 -0.112 0.000 0.856 134 R HN 0.480 nan 8.270 nan 0.000 0.436 135 P HA -0.134 nan 4.420 nan 0.000 0.276 135 P C -0.503 176.709 177.300 -0.146 0.000 1.286 135 P CA 0.225 63.182 63.100 -0.237 0.000 0.883 135 P CB 0.152 31.566 31.700 -0.477 0.000 1.125 136 E N 0.068 120.203 120.200 -0.108 0.000 2.521 136 E HA -0.053 4.297 4.350 -0.000 0.000 0.265 136 E C -0.472 176.140 176.600 0.021 0.000 1.291 136 E CA 0.434 56.830 56.400 -0.007 0.000 1.092 136 E CB -0.175 29.568 29.700 0.072 0.000 0.992 136 E HN 0.240 nan 8.360 nan 0.000 0.492 137 K N 0.548 120.978 120.400 0.051 0.000 3.098 137 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 137 K C -0.702 175.928 176.600 0.051 0.000 1.210 137 K CA -0.253 56.063 56.287 0.049 0.000 0.899 137 K CB 0.252 32.755 32.500 0.004 0.000 1.176 137 K HN 0.360 nan 8.250 nan 0.000 0.585 138 L N 1.095 122.371 121.223 0.089 0.000 2.473 138 L HA 0.024 4.364 4.340 -0.000 0.000 0.280 138 L C 0.567 177.456 176.870 0.032 0.000 1.266 138 L CA 0.767 55.645 54.840 0.063 0.000 0.824 138 L CB 0.190 42.296 42.059 0.078 0.000 1.091 138 L HN 0.394 nan 8.230 nan 0.000 0.534 139 E N 0.271 120.482 120.200 0.018 0.000 2.311 139 E HA 0.601 4.951 4.350 -0.000 0.000 0.281 139 E C -1.536 175.064 176.600 0.001 0.000 0.905 139 E CA -0.163 56.239 56.400 0.004 0.000 0.778 139 E CB 2.129 31.830 29.700 0.001 0.000 1.240 139 E HN 0.273 nan 8.360 nan 0.000 0.410 140 V N 0.000 119.912 119.914 -0.003 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.300 62.300 0.000 0.000 1.235 140 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556