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 3bnv_1_A DATA FIRST_RESID 13 DATA SEQUENCE LEEYASAEDI SRVRAELLTC PELNTSLAGT IIEIDKNYAK SILITTSEXV DATA SEQUENCE ADDQGLIFDA FIFAAANYVA QASINKEFSV IIGSKCFFYA PLKLGDVLEL DATA SEQUENCE EAHALFDETS KKRDVKVVGH VKEIKXFEGT IQVVSTDEHI FK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.982 176.870 0.186 0.000 1.165 13 L CA 0.000 54.906 54.840 0.110 0.000 0.813 13 L CB 0.000 42.133 42.059 0.124 0.000 0.961 14 E N 2.418 122.704 120.200 0.143 0.000 2.053 14 E HA 0.037 4.390 4.350 0.006 0.000 0.297 14 E C 0.764 177.428 176.600 0.107 0.000 1.173 14 E CA 0.202 56.706 56.400 0.173 0.000 1.219 14 E CB 0.210 29.976 29.700 0.110 0.000 1.103 14 E HN 0.657 nan 8.360 nan 0.000 0.476 15 E N -0.044 120.200 120.200 0.073 0.000 2.368 15 E HA -0.005 4.348 4.350 0.006 0.000 0.188 15 E C 0.013 176.482 176.600 -0.218 0.000 1.061 15 E CA 0.116 56.461 56.400 -0.092 0.000 0.933 15 E CB 0.093 29.683 29.700 -0.183 0.000 1.091 15 E HN 0.458 nan 8.360 nan 0.000 0.458 16 Y N 0.706 121.015 120.300 0.014 0.000 2.426 16 Y HA 0.475 5.029 4.550 0.006 0.000 0.249 16 Y C 0.667 176.576 175.900 0.015 0.000 1.103 16 Y CA -0.166 57.943 58.100 0.016 0.000 1.256 16 Y CB 1.397 39.869 38.460 0.019 0.000 1.208 16 Y HN 0.186 nan 8.280 nan 0.000 0.519 17 A N -0.003 122.906 122.820 0.149 0.000 2.577 17 A HA 0.533 4.856 4.320 0.006 0.000 0.297 17 A C -0.338 177.282 177.584 0.060 0.000 1.060 17 A CA -0.600 51.491 52.037 0.090 0.000 0.697 17 A CB 0.362 19.414 19.000 0.086 0.000 1.281 17 A HN 0.083 nan 8.150 nan 0.000 0.402 18 S N 1.146 116.871 115.700 0.041 0.000 2.576 18 S HA 0.450 4.924 4.470 0.006 0.000 0.272 18 S C 1.434 176.051 174.600 0.029 0.000 1.352 18 S CA 0.174 58.391 58.200 0.029 0.000 1.021 18 S CB 1.125 64.337 63.200 0.021 0.000 0.887 18 S HN 2.123 nan 8.310 nan 0.000 0.542 19 A N 1.059 123.893 122.820 0.024 0.000 1.908 19 A HA -0.147 4.177 4.320 0.006 0.000 0.218 19 A C 2.143 179.738 177.584 0.019 0.000 1.181 19 A CA 1.791 53.841 52.037 0.022 0.000 0.627 19 A CB -1.192 17.819 19.000 0.018 0.000 0.818 19 A HN 1.023 nan 8.150 nan 0.000 0.445 20 E N 0.020 120.230 120.200 0.017 0.000 2.013 20 E HA -0.286 4.068 4.350 0.006 0.000 0.202 20 E C 1.471 178.081 176.600 0.017 0.000 1.018 20 E CA 1.578 57.987 56.400 0.015 0.000 0.834 20 E CB -0.305 29.402 29.700 0.013 0.000 0.770 20 E HN 0.554 nan 8.360 nan 0.000 0.459 21 D N 0.330 120.742 120.400 0.020 0.000 2.191 21 D HA -0.239 4.404 4.640 0.006 0.000 0.190 21 D C 2.080 178.391 176.300 0.018 0.000 1.007 21 D CA 1.597 55.610 54.000 0.022 0.000 0.865 21 D CB -0.418 40.400 40.800 0.030 0.000 0.929 21 D HN 0.319 nan 8.370 nan 0.000 0.447 22 I N 0.583 121.166 120.570 0.021 0.000 2.286 22 I HA -0.178 3.996 4.170 0.006 0.000 0.245 22 I C 2.430 178.557 176.117 0.016 0.000 1.104 22 I CA 0.783 62.095 61.300 0.020 0.000 1.397 22 I CB 0.001 38.017 38.000 0.027 0.000 1.072 22 I HN -0.148 nan 8.210 nan 0.000 0.417 23 S N -0.036 115.673 115.700 0.016 0.000 2.423 23 S HA -0.139 4.334 4.470 0.006 0.000 0.231 23 S C 2.038 176.643 174.600 0.009 0.000 1.014 23 S CA 0.893 59.101 58.200 0.013 0.000 0.965 23 S CB -0.265 62.942 63.200 0.012 0.000 0.785 23 S HN 0.314 nan 8.310 nan 0.000 0.495 24 R N 1.180 121.686 120.500 0.009 0.000 2.066 24 R HA -0.099 4.244 4.340 0.006 0.000 0.232 24 R C 2.332 178.633 176.300 0.002 0.000 1.131 24 R CA 1.709 57.813 56.100 0.007 0.000 0.955 24 R CB -0.454 29.852 30.300 0.009 0.000 0.851 24 R HN 0.426 nan 8.270 nan 0.000 0.432 25 V N -1.076 118.838 119.914 -0.000 0.000 2.261 25 V HA -0.210 3.913 4.120 0.006 0.000 0.246 25 V C 2.210 178.300 176.094 -0.007 0.000 1.047 25 V CA 1.725 64.018 62.300 -0.011 0.000 1.015 25 V CB -0.898 30.910 31.823 -0.024 0.000 0.642 25 V HN 0.290 nan 8.190 nan 0.000 0.446 26 R N 0.996 121.498 120.500 0.003 0.000 2.134 26 R HA -0.200 4.144 4.340 0.006 0.000 0.248 26 R C 2.460 178.763 176.300 0.004 0.000 1.143 26 R CA 1.991 58.097 56.100 0.011 0.000 0.957 26 R CB -0.886 29.424 30.300 0.017 0.000 0.867 26 R HN 0.668 nan 8.270 nan 0.000 0.441 27 A N 0.279 123.100 122.820 0.002 0.000 2.121 27 A HA -0.152 4.171 4.320 0.006 0.000 0.218 27 A C 1.567 179.146 177.584 -0.008 0.000 1.154 27 A CA 1.315 53.351 52.037 -0.002 0.000 0.679 27 A CB -0.085 18.915 19.000 -0.000 0.000 0.795 27 A HN 0.370 nan 8.150 nan 0.000 0.458 28 E N -1.272 118.921 120.200 -0.011 0.000 2.413 28 E HA 0.181 4.535 4.350 0.006 0.000 0.203 28 E C -0.220 176.363 176.600 -0.028 0.000 0.957 28 E CA -0.426 55.963 56.400 -0.019 0.000 0.950 28 E CB 0.257 29.947 29.700 -0.017 0.000 0.957 28 E HN 0.267 nan 8.360 nan 0.000 0.497 29 L N 2.226 123.434 121.223 -0.025 0.000 2.433 29 L HA 0.104 4.447 4.340 0.006 0.000 0.275 29 L C 0.669 177.521 176.870 -0.029 0.000 1.128 29 L CA 0.821 55.643 54.840 -0.029 0.000 0.875 29 L CB 0.680 42.731 42.059 -0.012 0.000 1.171 29 L HN 0.267 nan 8.230 nan 0.000 0.463 30 L N 2.645 123.838 121.223 -0.050 0.000 2.463 30 L HA 0.070 4.414 4.340 0.006 0.000 0.219 30 L C 1.161 177.988 176.870 -0.072 0.000 1.088 30 L CA 0.202 54.995 54.840 -0.078 0.000 0.849 30 L CB 0.175 42.163 42.059 -0.119 0.000 1.012 30 L HN 0.601 nan 8.230 nan 0.000 0.468 31 T N -1.229 113.303 114.554 -0.035 0.000 2.889 31 T HA 0.153 4.506 4.350 0.006 0.000 0.291 31 T C 0.619 175.362 174.700 0.072 0.000 0.995 31 T CA -0.426 61.673 62.100 -0.001 0.000 1.092 31 T CB 0.458 69.326 68.868 0.000 0.000 0.954 31 T HN 0.339 nan 8.240 nan 0.000 0.506 32 C N 6.194 125.535 119.300 0.070 0.000 3.899 32 C HA -0.072 4.391 4.460 0.006 0.000 0.297 32 C C -0.747 174.279 174.990 0.060 0.000 1.371 32 C CA -0.284 58.779 59.018 0.075 0.000 2.088 32 C CB -2.089 25.718 27.740 0.112 0.000 1.346 32 C HN 0.789 nan 8.230 nan 0.000 0.658 33 P HA -0.091 nan 4.420 nan 0.000 0.222 33 P C 0.952 178.264 177.300 0.019 0.000 1.147 33 P CA 1.758 64.877 63.100 0.033 0.000 0.790 33 P CB 0.308 32.020 31.700 0.020 0.000 0.780 34 E N -1.286 118.919 120.200 0.009 0.000 2.526 34 E HA 0.180 4.534 4.350 0.006 0.000 0.208 34 E C 0.532 177.112 176.600 -0.033 0.000 0.997 34 E CA -0.299 56.100 56.400 -0.002 0.000 0.961 34 E CB -0.331 29.378 29.700 0.015 0.000 1.030 34 E HN 0.097 nan 8.360 nan 0.000 0.483 35 L N 1.684 122.860 121.223 -0.079 0.000 2.485 35 L HA 0.101 4.445 4.340 0.006 0.000 0.275 35 L C 0.156 176.935 176.870 -0.152 0.000 1.207 35 L CA 0.188 54.931 54.840 -0.161 0.000 0.855 35 L CB 0.494 42.332 42.059 -0.368 0.000 1.114 35 L HN 0.164 nan 8.230 nan 0.000 0.485 36 N N 1.444 120.075 118.700 -0.116 0.000 2.400 36 N HA -0.051 4.693 4.740 0.006 0.000 0.267 36 N C 1.187 176.633 175.510 -0.107 0.000 1.208 36 N CA -0.002 53.000 53.050 -0.080 0.000 0.951 36 N CB 0.627 39.093 38.487 -0.035 0.000 1.227 36 N HN 0.685 nan 8.380 nan 0.000 0.488 37 T N -0.530 113.970 114.554 -0.089 0.000 3.098 37 T HA -0.051 4.302 4.350 0.006 0.000 0.266 37 T C 1.475 176.162 174.700 -0.021 0.000 1.145 37 T CA 0.575 62.637 62.100 -0.063 0.000 1.092 37 T CB 0.040 68.915 68.868 0.012 0.000 0.908 37 T HN 0.276 nan 8.240 nan 0.000 0.526 38 S N 0.715 116.401 115.700 -0.024 0.000 2.489 38 S HA 0.317 4.790 4.470 0.006 0.000 0.228 38 S C 1.556 176.141 174.600 -0.026 0.000 0.995 38 S CA 0.315 58.502 58.200 -0.021 0.000 0.934 38 S CB -0.187 62.998 63.200 -0.024 0.000 0.771 38 S HN 0.501 nan 8.310 nan 0.000 0.522 39 L N -0.571 120.650 121.223 -0.004 0.000 2.609 39 L HA 0.389 4.733 4.340 0.006 0.000 0.230 39 L C 1.924 178.862 176.870 0.113 0.000 1.064 39 L CA 0.485 55.359 54.840 0.058 0.000 0.873 39 L CB -0.032 42.106 42.059 0.132 0.000 1.139 39 L HN 0.235 nan 8.230 nan 0.000 0.490 40 A N -0.164 122.671 122.820 0.025 0.000 2.431 40 A HA 0.595 4.918 4.320 0.006 0.000 0.239 40 A C 0.997 178.644 177.584 0.104 0.000 1.230 40 A CA 0.421 52.475 52.037 0.029 0.000 0.928 40 A CB 0.251 19.165 19.000 -0.142 0.000 1.006 40 A HN 0.357 nan 8.150 nan 0.000 0.520 41 G N -1.491 107.356 108.800 0.079 0.000 2.655 41 G HA2 0.113 4.076 3.960 0.006 0.000 0.680 41 G HA3 0.113 4.076 3.960 0.006 0.000 0.680 41 G C -0.462 174.554 174.900 0.193 0.000 1.302 41 G CA -0.364 44.799 45.100 0.105 0.000 0.872 41 G HN 0.681 nan 8.290 nan 0.000 0.540 42 T N 1.077 115.703 114.554 0.121 0.000 2.841 42 T HA 0.590 4.943 4.350 0.006 0.000 0.283 42 T C 0.535 175.245 174.700 0.016 0.000 1.000 42 T CA -0.582 61.590 62.100 0.120 0.000 0.977 42 T CB 1.208 70.111 68.868 0.059 0.000 0.979 42 T HN 0.617 nan 8.240 nan 0.000 0.446 43 I N 3.614 124.157 120.570 -0.045 0.000 2.441 43 I HA 0.270 4.444 4.170 0.006 0.000 0.287 43 I C 0.997 177.068 176.117 -0.077 0.000 1.049 43 I CA 0.062 61.265 61.300 -0.161 0.000 1.381 43 I CB 0.779 38.618 38.000 -0.268 0.000 1.409 43 I HN 0.743 nan 8.210 nan 0.000 0.523 44 I N 3.539 124.065 120.570 -0.075 0.000 4.456 44 I HA 0.215 4.389 4.170 0.006 0.000 0.329 44 I C 0.303 176.417 176.117 -0.005 0.000 1.313 44 I CA 0.335 61.623 61.300 -0.020 0.000 1.205 44 I CB 0.996 38.994 38.000 -0.004 0.000 1.179 44 I HN 0.745 nan 8.210 nan 0.000 0.419 45 E N 1.761 121.941 120.200 -0.034 0.000 2.400 45 E HA 0.405 4.759 4.350 0.006 0.000 0.285 45 E C -1.543 175.039 176.600 -0.030 0.000 1.005 45 E CA -0.638 55.772 56.400 0.017 0.000 0.816 45 E CB 2.175 31.942 29.700 0.111 0.000 1.220 45 E HN 0.256 nan 8.360 nan 0.000 0.426 46 I N 0.053 120.641 120.570 0.030 0.000 2.994 46 I HA 0.815 4.989 4.170 0.006 0.000 0.306 46 I C -1.510 174.679 176.117 0.120 0.000 1.195 46 I CA -0.590 60.723 61.300 0.022 0.000 1.001 46 I CB 2.541 40.509 38.000 -0.054 0.000 1.244 46 I HN 0.540 nan 8.210 nan 0.000 0.437 47 D N 1.834 122.323 120.400 0.148 0.000 2.738 47 D HA 0.254 4.898 4.640 0.006 0.000 0.308 47 D C -1.574 174.791 176.300 0.108 0.000 1.311 47 D CA -0.598 53.481 54.000 0.132 0.000 0.799 47 D CB 2.128 43.024 40.800 0.159 0.000 1.332 47 D HN 0.639 nan 8.370 nan 0.000 0.441 48 K N 1.235 121.683 120.400 0.081 0.000 2.466 48 K HA 0.099 4.422 4.320 0.006 0.000 0.278 48 K C 0.065 176.733 176.600 0.112 0.000 1.048 48 K CA 0.649 56.979 56.287 0.073 0.000 1.088 48 K CB -0.429 32.112 32.500 0.068 0.000 0.884 48 K HN 0.419 nan 8.250 nan 0.000 0.478 49 N N 1.695 120.445 118.700 0.082 0.000 2.782 49 N HA -0.291 4.453 4.740 0.006 0.000 0.251 49 N C -1.497 174.100 175.510 0.146 0.000 1.101 49 N CA 1.357 54.468 53.050 0.102 0.000 0.764 49 N CB -1.664 36.910 38.487 0.144 0.000 1.122 49 N HN 0.696 nan 8.380 nan 0.000 0.561 50 Y N -0.706 119.561 120.300 -0.056 0.000 2.519 50 Y HA 0.660 5.213 4.550 0.006 0.000 0.336 50 Y C -1.479 174.334 175.900 -0.145 0.000 1.089 50 Y CA -0.245 57.774 58.100 -0.135 0.000 1.025 50 Y CB 1.491 39.891 38.460 -0.101 0.000 1.318 50 Y HN 0.167 nan 8.280 nan 0.000 0.452 51 A N 5.357 127.498 122.820 -1.131 0.000 2.589 51 A HA 0.702 5.026 4.320 0.006 0.000 0.296 51 A C -2.062 174.963 177.584 -0.932 0.000 1.062 51 A CA -0.981 50.536 52.037 -0.866 0.000 0.686 51 A CB 2.060 20.787 19.000 -0.455 0.000 1.282 51 A HN 0.637 nan 8.150 nan 0.000 0.404 52 K N 0.708 120.774 120.400 -0.556 0.000 2.378 52 K HA 0.719 5.042 4.320 0.006 0.000 0.252 52 K C -0.546 175.937 176.600 -0.195 0.000 0.931 52 K CA -0.116 55.986 56.287 -0.308 0.000 0.794 52 K CB 1.769 34.197 32.500 -0.120 0.000 1.181 52 K HN 1.085 nan 8.250 nan 0.000 0.425 53 S N 2.738 118.349 115.700 -0.148 0.000 2.661 53 S HA 0.757 5.231 4.470 0.006 0.000 0.285 53 S C -0.909 173.641 174.600 -0.084 0.000 1.138 53 S CA -0.910 57.218 58.200 -0.119 0.000 0.855 53 S CB 1.204 64.312 63.200 -0.154 0.000 1.136 53 S HN 0.563 nan 8.310 nan 0.000 0.484 54 I N -0.702 119.819 120.570 -0.082 0.000 2.686 54 I HA 0.835 5.009 4.170 0.006 0.000 0.295 54 I C -1.743 174.318 176.117 -0.094 0.000 1.114 54 I CA -0.999 60.223 61.300 -0.130 0.000 1.038 54 I CB 1.907 39.750 38.000 -0.261 0.000 1.238 54 I HN 0.691 nan 8.210 nan 0.000 0.420 55 L N 7.879 129.043 121.223 -0.098 0.000 2.316 55 L HA 0.607 4.951 4.340 0.006 0.000 0.280 55 L C -0.576 176.244 176.870 -0.083 0.000 1.006 55 L CA -0.641 54.164 54.840 -0.058 0.000 0.836 55 L CB 1.296 43.340 42.059 -0.025 0.000 1.221 55 L HN 0.725 nan 8.230 nan 0.000 0.418 56 I N 2.900 123.426 120.570 -0.073 0.000 2.325 56 I HA 0.375 4.549 4.170 0.006 0.000 0.291 56 I C 0.155 176.242 176.117 -0.050 0.000 1.019 56 I CA -0.246 61.017 61.300 -0.061 0.000 1.302 56 I CB 1.364 39.339 38.000 -0.043 0.000 1.401 56 I HN 0.742 nan 8.210 nan 0.000 0.485 57 T N 3.422 117.951 114.554 -0.042 0.000 2.919 57 T HA 0.420 4.773 4.350 0.006 0.000 0.302 57 T C 0.435 175.094 174.700 -0.068 0.000 1.031 57 T CA -0.134 61.932 62.100 -0.057 0.000 1.127 57 T CB 1.049 69.899 68.868 -0.030 0.000 0.952 57 T HN 0.896 nan 8.240 nan 0.000 0.540 58 T N -1.347 113.139 114.554 -0.114 0.000 2.887 58 T HA 0.494 4.848 4.350 0.006 0.000 0.292 58 T C 1.328 175.958 174.700 -0.116 0.000 1.087 58 T CA -0.270 61.771 62.100 -0.099 0.000 1.009 58 T CB 1.388 70.197 68.868 -0.099 0.000 1.203 58 T HN 0.746 nan 8.240 nan 0.000 0.518 59 S N -0.669 114.981 115.700 -0.083 0.000 2.547 59 S HA 0.034 4.508 4.470 0.006 0.000 0.235 59 S C 0.521 175.061 174.600 -0.099 0.000 0.980 59 S CA 0.107 58.263 58.200 -0.073 0.000 0.941 59 S CB -0.706 62.466 63.200 -0.047 0.000 0.763 59 S HN 0.772 nan 8.310 nan 0.000 0.532 63 A N 1.716 124.586 122.820 0.084 0.000 2.044 63 A HA 0.595 4.919 4.320 0.006 0.000 0.213 63 A C 0.589 178.181 177.584 0.015 0.000 1.169 63 A CA 1.688 53.756 52.037 0.052 0.000 0.724 63 A CB -0.459 18.636 19.000 0.158 0.000 0.840 63 A HN 1.524 nan 8.150 nan 0.000 0.463 64 D N -2.196 118.218 120.400 0.024 0.000 2.752 64 D HA 0.277 4.921 4.640 0.006 0.000 0.313 64 D C -0.780 175.525 176.300 0.008 0.000 1.225 64 D CA 0.060 54.067 54.000 0.012 0.000 0.976 64 D CB -0.054 40.759 40.800 0.021 0.000 1.443 64 D HN -0.043 nan 8.370 nan 0.000 0.515 65 D N -1.174 119.229 120.400 0.006 0.000 2.336 65 D HA -0.014 4.629 4.640 0.006 0.000 0.228 65 D C 0.407 176.712 176.300 0.008 0.000 1.120 65 D CA 0.125 54.127 54.000 0.004 0.000 0.839 65 D CB 0.084 40.884 40.800 0.001 0.000 0.932 65 D HN 0.236 nan 8.370 nan 0.000 0.509 66 Q N -0.267 119.541 119.800 0.014 0.000 2.247 66 Q HA 0.264 4.608 4.340 0.006 0.000 0.211 66 Q C 1.252 177.264 176.000 0.021 0.000 0.861 66 Q CA 0.496 56.310 55.803 0.018 0.000 0.949 66 Q CB 0.973 29.724 28.738 0.022 0.000 1.115 66 Q HN 0.483 nan 8.270 nan 0.000 0.507 67 G N 1.620 110.432 108.800 0.020 0.000 2.141 67 G HA2 -0.260 3.703 3.960 0.006 0.000 0.242 67 G HA3 -0.260 3.703 3.960 0.006 0.000 0.242 67 G C -0.176 174.744 174.900 0.034 0.000 0.982 67 G CA 0.220 45.333 45.100 0.021 0.000 0.662 67 G HN 0.313 nan 8.290 nan 0.000 0.527 68 L N 2.010 123.260 121.223 0.045 0.000 2.367 68 L HA 0.606 4.950 4.340 0.006 0.000 0.275 68 L C 0.442 177.365 176.870 0.090 0.000 1.129 68 L CA -0.658 54.220 54.840 0.064 0.000 0.839 68 L CB 0.353 42.452 42.059 0.066 0.000 1.133 68 L HN 0.127 nan 8.230 nan 0.000 0.453 69 I N 5.977 126.609 120.570 0.104 0.000 2.315 69 I HA 0.115 4.288 4.170 0.006 0.000 0.291 69 I C 0.145 176.411 176.117 0.248 0.000 1.006 69 I CA -0.332 61.056 61.300 0.147 0.000 1.265 69 I CB 0.693 38.756 38.000 0.105 0.000 1.387 69 I HN 0.606 nan 8.210 nan 0.000 0.475 70 F N 5.910 125.969 119.950 0.181 0.000 2.612 70 F HA -0.075 4.456 4.527 0.007 0.000 0.389 70 F C 1.598 177.476 175.800 0.130 0.000 1.055 70 F CA 0.119 58.217 58.000 0.165 0.000 1.232 70 F CB 0.605 39.768 39.000 0.273 0.000 1.044 70 F HN 0.552 nan 8.300 nan 0.000 0.560 71 D N 4.447 124.563 120.400 -0.473 0.000 2.182 71 D HA -0.191 4.453 4.640 0.006 0.000 0.201 71 D C 2.112 178.164 176.300 -0.414 0.000 0.986 71 D CA 1.380 55.091 54.000 -0.481 0.000 0.847 71 D CB -0.105 40.174 40.800 -0.869 0.000 0.942 71 D HN 0.685 nan 8.370 nan 0.000 0.467 72 A N 0.471 122.840 122.820 -0.751 0.000 2.024 72 A HA -0.177 4.147 4.320 0.006 0.000 0.220 72 A C 1.841 179.276 177.584 -0.248 0.000 1.164 72 A CA 0.937 52.695 52.037 -0.464 0.000 0.643 72 A CB -0.865 17.801 19.000 -0.557 0.000 0.806 72 A HN 0.130 nan 8.150 nan 0.000 0.451 73 F N -0.186 119.786 119.950 0.036 0.000 2.259 73 F HA -0.026 4.505 4.527 0.007 0.000 0.298 73 F C 2.017 177.815 175.800 -0.004 0.000 1.088 73 F CA 0.932 58.965 58.000 0.054 0.000 1.358 73 F CB -0.419 38.621 39.000 0.068 0.000 1.040 73 F HN 0.139 nan 8.300 nan 0.000 0.505 74 I N -1.231 119.406 120.570 0.112 0.000 2.252 74 I HA -0.295 3.879 4.170 0.006 0.000 0.245 74 I C 2.375 178.350 176.117 -0.236 0.000 1.102 74 I CA 1.249 62.503 61.300 -0.077 0.000 1.385 74 I CB -0.553 37.407 38.000 -0.067 0.000 1.064 74 I HN 0.061 nan 8.210 nan 0.000 0.414 75 F N 1.935 121.771 119.950 -0.189 0.000 2.102 75 F HA -0.244 4.287 4.527 0.006 0.000 0.298 75 F C 2.542 178.274 175.800 -0.114 0.000 1.105 75 F CA 1.493 59.394 58.000 -0.165 0.000 1.239 75 F CB -0.286 38.716 39.000 0.003 0.000 0.991 75 F HN 0.005 nan 8.300 nan 0.000 0.474 76 A N 0.625 123.481 122.820 0.060 0.000 1.892 76 A HA -0.213 4.111 4.320 0.006 0.000 0.218 76 A C 2.419 179.965 177.584 -0.064 0.000 1.188 76 A CA 2.273 54.313 52.037 0.005 0.000 0.631 76 A CB -1.687 17.358 19.000 0.074 0.000 0.822 76 A HN 0.556 nan 8.150 nan 0.000 0.447 77 A N -0.370 122.419 122.820 -0.052 0.000 1.902 77 A HA 0.145 4.469 4.320 0.006 0.000 0.217 77 A C 2.530 180.045 177.584 -0.116 0.000 1.181 77 A CA 2.253 54.273 52.037 -0.029 0.000 0.623 77 A CB -1.072 17.903 19.000 -0.043 0.000 0.818 77 A HN 1.162 nan 8.150 nan 0.000 0.443 78 A N 0.263 122.915 122.820 -0.281 0.000 1.933 78 A HA -0.229 4.094 4.320 0.006 0.000 0.218 78 A C 2.036 179.454 177.584 -0.277 0.000 1.175 78 A CA 2.039 53.914 52.037 -0.270 0.000 0.628 78 A CB -0.695 18.106 19.000 -0.332 0.000 0.814 78 A HN 0.583 nan 8.150 nan 0.000 0.444 79 N N -1.080 117.360 118.700 -0.433 0.000 2.120 79 N HA -0.208 4.536 4.740 0.006 0.000 0.188 79 N C 1.590 177.052 175.510 -0.080 0.000 1.024 79 N CA 2.060 54.901 53.050 -0.348 0.000 0.852 79 N CB -0.580 37.649 38.487 -0.431 0.000 1.003 79 N HN 0.686 nan 8.380 nan 0.000 0.424 80 Y N 0.065 120.260 120.300 -0.175 0.000 2.133 80 Y HA -0.132 4.421 4.550 0.005 0.000 0.287 80 Y C 2.438 178.267 175.900 -0.117 0.000 1.134 80 Y CA 1.238 59.269 58.100 -0.115 0.000 1.133 80 Y CB -0.347 38.061 38.460 -0.086 0.000 0.987 80 Y HN -0.068 nan 8.280 nan 0.000 0.502 81 V N 0.667 120.454 119.914 -0.212 0.000 2.490 81 V HA -0.264 3.860 4.120 0.006 0.000 0.250 81 V C 2.356 178.314 176.094 -0.226 0.000 1.061 81 V CA 1.738 63.855 62.300 -0.305 0.000 1.064 81 V CB -0.942 30.730 31.823 -0.252 0.000 0.670 81 V HN 0.599 nan 8.190 nan 0.000 0.461 82 A N -0.887 121.840 122.820 -0.154 0.000 1.883 82 A HA -0.302 4.021 4.320 0.006 0.000 0.217 82 A C 2.082 179.602 177.584 -0.107 0.000 1.186 82 A CA 2.143 54.111 52.037 -0.116 0.000 0.624 82 A CB -0.570 18.375 19.000 -0.091 0.000 0.822 82 A HN 0.666 nan 8.150 nan 0.000 0.444 83 Q N -0.873 118.873 119.800 -0.090 0.000 2.124 83 Q HA -0.088 4.256 4.340 0.006 0.000 0.202 83 Q C 2.357 178.294 176.000 -0.105 0.000 0.977 83 Q CA 1.196 56.960 55.803 -0.065 0.000 0.850 83 Q CB -0.365 28.368 28.738 -0.008 0.000 0.901 83 Q HN 0.694 nan 8.270 nan 0.000 0.429 84 A N 1.277 123.985 122.820 -0.187 0.000 2.015 84 A HA -0.169 4.154 4.320 0.006 0.000 0.219 84 A C 2.256 179.734 177.584 -0.177 0.000 1.163 84 A CA 1.597 53.501 52.037 -0.221 0.000 0.646 84 A CB -0.484 18.298 19.000 -0.363 0.000 0.806 84 A HN 0.447 nan 8.150 nan 0.000 0.448 85 S N -0.641 114.954 115.700 -0.175 0.000 2.447 85 S HA -0.050 4.423 4.470 0.006 0.000 0.233 85 S C 1.555 176.111 174.600 -0.074 0.000 1.006 85 S CA 1.253 59.368 58.200 -0.142 0.000 0.957 85 S CB -0.290 62.823 63.200 -0.144 0.000 0.773 85 S HN 0.317 nan 8.310 nan 0.000 0.507 86 I N 1.466 121.994 120.570 -0.071 0.000 2.927 86 I HA 0.207 4.381 4.170 0.006 0.000 0.268 86 I C 0.907 176.991 176.117 -0.055 0.000 1.153 86 I CA 0.310 61.580 61.300 -0.051 0.000 1.459 86 I CB -1.882 36.090 38.000 -0.046 0.000 1.149 86 I HN 0.316 nan 8.210 nan 0.000 0.443 87 N N 2.105 120.765 118.700 -0.067 0.000 2.738 87 N HA -0.189 4.555 4.740 0.006 0.000 0.249 87 N C -0.302 175.165 175.510 -0.070 0.000 1.047 87 N CA 0.478 53.487 53.050 -0.069 0.000 0.707 87 N CB -0.620 37.829 38.487 -0.064 0.000 0.937 87 N HN 0.208 nan 8.380 nan 0.000 0.545 88 K N 0.450 120.807 120.400 -0.071 0.000 2.123 88 K HA 0.146 4.469 4.320 0.006 0.000 0.259 88 K C 1.153 177.666 176.600 -0.146 0.000 0.960 88 K CA -0.534 55.699 56.287 -0.089 0.000 0.872 88 K CB 1.298 33.766 32.500 -0.053 0.000 1.079 88 K HN 0.344 nan 8.250 nan 0.000 0.440 89 E N 1.750 121.788 120.200 -0.270 0.000 2.110 89 E HA -0.094 4.259 4.350 0.006 0.000 0.193 89 E C -0.544 175.743 176.600 -0.522 0.000 0.988 89 E CA 1.167 57.270 56.400 -0.495 0.000 0.804 89 E CB 0.188 29.384 29.700 -0.842 0.000 0.745 89 E HN 0.399 nan 8.360 nan 0.000 0.458 90 F N 1.017 120.945 119.950 -0.035 0.000 2.359 90 F HA 0.301 4.831 4.527 0.005 0.000 0.369 90 F C -0.329 175.402 175.800 -0.114 0.000 1.084 90 F CA -0.946 56.999 58.000 -0.091 0.000 1.096 90 F CB 1.605 40.545 39.000 -0.101 0.000 1.335 90 F HN -0.105 nan 8.300 nan 0.000 0.457 91 S N 1.997 117.714 115.700 0.027 0.000 2.607 91 S HA 0.933 5.407 4.470 0.006 0.000 0.273 91 S C -0.901 173.673 174.600 -0.044 0.000 1.148 91 S CA -0.750 57.441 58.200 -0.016 0.000 0.833 91 S CB 2.080 65.270 63.200 -0.016 0.000 1.130 91 S HN 0.657 nan 8.310 nan 0.000 0.470 92 V N -1.031 118.856 119.914 -0.044 0.000 3.181 92 V HA 0.813 4.937 4.120 0.006 0.000 0.308 92 V C -0.610 175.477 176.094 -0.011 0.000 1.214 92 V CA -1.207 61.072 62.300 -0.036 0.000 1.053 92 V CB 1.316 33.101 31.823 -0.063 0.000 1.069 92 V HN 1.375 nan 8.190 nan 0.000 0.441 93 I N 0.475 121.052 120.570 0.011 0.000 2.437 93 I HA 0.676 4.849 4.170 0.006 0.000 0.298 93 I C 0.484 176.625 176.117 0.039 0.000 0.984 93 I CA -0.681 60.636 61.300 0.028 0.000 1.214 93 I CB 1.834 39.861 38.000 0.044 0.000 1.365 93 I HN 0.894 nan 8.210 nan 0.000 0.469 94 I N 1.674 122.265 120.570 0.035 0.000 4.227 94 I HA 0.682 4.855 4.170 0.006 0.000 0.334 94 I C 0.587 176.726 176.117 0.038 0.000 1.341 94 I CA -0.233 61.085 61.300 0.030 0.000 1.123 94 I CB 0.702 38.711 38.000 0.015 0.000 1.097 94 I HN 0.739 nan 8.210 nan 0.000 0.399 95 G N 0.781 109.613 108.800 0.053 0.000 2.667 95 G HA2 0.602 4.566 3.960 0.006 0.000 0.294 95 G HA3 0.602 4.566 3.960 0.006 0.000 0.294 95 G C -1.344 173.605 174.900 0.082 0.000 1.467 95 G CA -0.044 45.087 45.100 0.053 0.000 0.852 95 G HN 0.291 nan 8.290 nan 0.000 0.521 96 S N -0.585 115.167 115.700 0.086 0.000 2.570 96 S HA 0.805 5.279 4.470 0.006 0.000 0.270 96 S C -1.227 173.393 174.600 0.033 0.000 1.149 96 S CA -1.060 57.208 58.200 0.114 0.000 0.837 96 S CB 2.573 65.968 63.200 0.324 0.000 1.124 96 S HN 0.884 nan 8.310 nan 0.000 0.465 97 K N 0.911 121.302 120.400 -0.015 0.000 2.656 97 K HA 0.653 4.976 4.320 0.006 0.000 0.241 97 K C -1.658 174.781 176.600 -0.269 0.000 0.967 97 K CA -0.185 56.017 56.287 -0.142 0.000 0.946 97 K CB 0.648 33.076 32.500 -0.120 0.000 1.164 97 K HN 0.894 nan 8.250 nan 0.000 0.459 98 C N 3.572 122.647 119.300 -0.375 0.000 2.529 98 C HA 0.651 5.115 4.460 0.006 0.000 0.329 98 C C -0.915 173.517 174.990 -0.930 0.000 1.194 98 C CA -0.920 57.747 59.018 -0.584 0.000 1.779 98 C CB 0.190 27.720 27.740 -0.350 0.000 2.322 98 C HN 0.726 nan 8.230 nan 0.000 0.500 99 F N 1.042 120.532 119.950 -0.767 0.000 2.482 99 F HA 0.571 5.099 4.527 0.002 0.000 0.331 99 F C -0.322 174.894 175.800 -0.973 0.000 1.115 99 F CA -0.595 56.969 58.000 -0.727 0.000 0.955 99 F CB 0.825 39.350 39.000 -0.791 0.000 1.136 99 F HN 0.414 nan 8.300 nan 0.000 0.452 100 F N 3.535 123.381 119.950 -0.174 0.000 2.311 100 F HA 0.308 4.838 4.527 0.004 0.000 0.371 100 F C 0.226 175.996 175.800 -0.051 0.000 1.083 100 F CA -0.749 57.230 58.000 -0.035 0.000 1.113 100 F CB 0.260 39.298 39.000 0.064 0.000 1.349 100 F HN 0.471 nan 8.300 nan 0.000 0.470 101 Y N 1.711 122.160 120.300 0.249 0.000 2.373 101 Y HA 0.290 4.842 4.550 0.005 0.000 0.293 101 Y C 1.244 177.231 175.900 0.145 0.000 1.129 101 Y CA 0.197 58.389 58.100 0.153 0.000 1.226 101 Y CB -0.120 38.383 38.460 0.072 0.000 1.000 101 Y HN 0.455 nan 8.280 nan 0.000 0.549 102 A N -0.068 122.932 122.820 0.301 0.000 2.594 102 A HA 0.574 4.898 4.320 0.006 0.000 0.296 102 A C -2.785 174.914 177.584 0.190 0.000 1.061 102 A CA -1.346 50.816 52.037 0.209 0.000 0.689 102 A CB 0.599 19.707 19.000 0.179 0.000 1.280 102 A HN -0.090 nan 8.150 nan 0.000 0.406 103 P HA 0.577 nan 4.420 nan 0.000 0.281 103 P C -0.746 176.619 177.300 0.108 0.000 1.249 103 P CA -0.343 62.824 63.100 0.112 0.000 0.810 103 P CB 0.662 32.405 31.700 0.072 0.000 1.008 104 L N 1.594 122.879 121.223 0.104 0.000 2.453 104 L HA 0.345 4.689 4.340 0.006 0.000 0.261 104 L C 0.972 177.885 176.870 0.072 0.000 1.179 104 L CA 0.339 55.232 54.840 0.088 0.000 0.813 104 L CB -0.046 42.063 42.059 0.083 0.000 1.110 104 L HN 0.442 nan 8.230 nan 0.000 0.466 105 K N 1.370 121.807 120.400 0.061 0.000 2.270 105 K HA 0.504 4.827 4.320 0.006 0.000 0.255 105 K C -0.997 175.625 176.600 0.036 0.000 0.936 105 K CA -0.880 55.437 56.287 0.049 0.000 0.809 105 K CB 1.281 33.810 32.500 0.049 0.000 1.131 105 K HN 0.371 nan 8.250 nan 0.000 0.427 106 L N 4.132 125.370 121.223 0.026 0.000 2.601 106 L HA 0.177 4.521 4.340 0.006 0.000 0.277 106 L C 0.985 177.865 176.870 0.016 0.000 1.219 106 L CA 2.416 57.262 54.840 0.010 0.000 0.915 106 L CB 0.123 42.183 42.059 0.002 0.000 1.160 106 L HN 0.979 nan 8.230 nan 0.000 0.494 107 G N 2.555 111.363 108.800 0.013 0.000 2.259 107 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 107 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 107 G C 0.170 175.091 174.900 0.035 0.000 1.001 107 G CA 0.058 45.172 45.100 0.024 0.000 0.627 107 G HN 0.665 nan 8.290 nan 0.000 0.501 108 D N 0.549 120.970 120.400 0.035 0.000 2.399 108 D HA 0.439 5.082 4.640 0.006 0.000 0.241 108 D C 0.572 176.886 176.300 0.025 0.000 1.133 108 D CA 0.630 54.657 54.000 0.045 0.000 0.890 108 D CB 1.998 42.829 40.800 0.052 0.000 1.201 108 D HN 0.832 nan 8.370 nan 0.000 0.432 109 V N 2.651 122.580 119.914 0.024 0.000 2.417 109 V HA 0.470 4.594 4.120 0.006 0.000 0.291 109 V C -0.911 175.150 176.094 -0.055 0.000 1.024 109 V CA -0.885 61.379 62.300 -0.059 0.000 0.861 109 V CB 1.438 33.152 31.823 -0.182 0.000 0.985 109 V HN 0.334 nan 8.190 nan 0.000 0.436 110 L N 5.704 126.891 121.223 -0.059 0.000 2.292 110 L HA 0.595 4.938 4.340 0.006 0.000 0.284 110 L C 0.092 176.932 176.870 -0.051 0.000 1.065 110 L CA 0.435 55.266 54.840 -0.015 0.000 0.806 110 L CB 1.180 43.236 42.059 -0.004 0.000 1.175 110 L HN 0.823 nan 8.230 nan 0.000 0.431 111 E N 5.605 125.820 120.200 0.025 0.000 2.114 111 E HA 0.432 4.785 4.350 0.006 0.000 0.266 111 E C -1.371 175.283 176.600 0.089 0.000 0.896 111 E CA -0.599 55.820 56.400 0.032 0.000 0.750 111 E CB 1.403 31.153 29.700 0.083 0.000 1.121 111 E HN 0.398 nan 8.360 nan 0.000 0.413 112 L N 2.521 123.762 121.223 0.030 0.000 2.325 112 L HA 0.407 4.750 4.340 0.006 0.000 0.278 112 L C 0.073 176.944 176.870 0.002 0.000 1.023 112 L CA -0.365 54.498 54.840 0.038 0.000 0.811 112 L CB 1.231 43.280 42.059 -0.018 0.000 1.249 112 L HN 0.412 nan 8.230 nan 0.000 0.431 113 E N 1.383 121.607 120.200 0.040 0.000 2.266 113 E HA 0.811 5.164 4.350 0.006 0.000 0.268 113 E C -1.155 175.392 176.600 -0.088 0.000 0.879 113 E CA -0.983 55.384 56.400 -0.056 0.000 0.762 113 E CB 2.432 32.204 29.700 0.120 0.000 1.199 113 E HN 0.650 nan 8.360 nan 0.000 0.422 114 A N 3.249 125.871 122.820 -0.330 0.000 2.356 114 A HA 0.565 4.888 4.320 0.006 0.000 0.310 114 A C -1.251 176.120 177.584 -0.355 0.000 1.075 114 A CA -0.652 51.249 52.037 -0.226 0.000 0.746 114 A CB 0.918 19.789 19.000 -0.215 0.000 1.221 114 A HN 0.642 nan 8.150 nan 0.000 0.443 115 H N 1.319 120.412 119.070 0.037 0.000 2.744 115 H HA 0.542 5.101 4.556 0.006 0.000 0.339 115 H C -0.220 175.147 175.328 0.066 0.000 1.004 115 H CA -0.251 55.859 56.048 0.103 0.000 1.257 115 H CB 2.000 31.843 29.762 0.136 0.000 1.552 115 H HN 0.859 nan 8.280 nan 0.000 0.522 116 A N 4.621 127.536 122.820 0.159 0.000 2.328 116 A HA 0.349 4.672 4.320 0.006 0.000 0.284 116 A C 0.352 178.014 177.584 0.131 0.000 1.160 116 A CA -0.634 51.464 52.037 0.102 0.000 0.818 116 A CB 0.333 19.364 19.000 0.052 0.000 1.087 116 A HN 0.673 nan 8.150 nan 0.000 0.504 117 L N 2.526 123.813 121.223 0.106 0.000 2.455 117 L HA 0.084 4.427 4.340 0.006 0.000 0.272 117 L C 0.338 177.295 176.870 0.145 0.000 1.174 117 L CA -0.126 54.789 54.840 0.126 0.000 0.869 117 L CB 0.185 42.300 42.059 0.092 0.000 1.130 117 L HN 0.781 nan 8.230 nan 0.000 0.474 118 F N 4.521 124.491 119.950 0.033 0.000 2.623 118 F HA 0.011 4.541 4.527 0.005 0.000 0.383 118 F C 0.294 176.106 175.800 0.020 0.000 1.077 118 F CA 0.561 58.577 58.000 0.027 0.000 1.268 118 F CB 0.270 39.284 39.000 0.022 0.000 1.053 118 F HN 0.465 nan 8.300 nan 0.000 0.571 119 D N 5.215 125.283 120.400 -0.553 0.000 2.484 119 D HA 0.012 4.655 4.640 0.006 0.000 0.223 119 D C -0.367 175.691 176.300 -0.404 0.000 1.350 119 D CA -0.251 53.533 54.000 -0.360 0.000 0.940 119 D CB 0.016 40.743 40.800 -0.122 0.000 1.525 119 D HN 0.731 nan 8.370 nan 0.000 0.504 120 E N 0.590 120.480 120.200 -0.517 0.000 2.445 120 E HA 0.027 4.381 4.350 0.006 0.000 0.189 120 E C 1.362 177.868 176.600 -0.156 0.000 1.069 120 E CA 0.556 56.768 56.400 -0.313 0.000 0.871 120 E CB 0.700 30.219 29.700 -0.302 0.000 0.991 120 E HN 0.605 nan 8.360 nan 0.000 0.481 121 T N -3.128 111.352 114.554 -0.124 0.000 3.156 121 T HA 0.026 4.380 4.350 0.006 0.000 0.236 121 T C 1.265 175.934 174.700 -0.052 0.000 0.978 121 T CA -0.087 61.975 62.100 -0.064 0.000 1.240 121 T CB 0.084 68.930 68.868 -0.036 0.000 0.951 121 T HN -0.023 nan 8.240 nan 0.000 0.420 122 S N 0.815 116.486 115.700 -0.049 0.000 2.572 122 S HA 0.241 4.715 4.470 0.006 0.000 0.279 122 S C 0.843 175.421 174.600 -0.037 0.000 1.341 122 S CA -0.503 57.677 58.200 -0.034 0.000 1.043 122 S CB 0.664 63.850 63.200 -0.024 0.000 0.887 122 S HN 0.488 nan 8.310 nan 0.000 0.516 123 K N 1.837 122.222 120.400 -0.025 0.000 2.432 123 K HA 0.054 4.378 4.320 0.006 0.000 0.196 123 K C 0.521 177.109 176.600 -0.020 0.000 1.038 123 K CA 0.475 56.749 56.287 -0.022 0.000 0.986 123 K CB 0.072 32.564 32.500 -0.014 0.000 0.782 123 K HN 0.448 nan 8.250 nan 0.000 0.485 124 K N 1.852 122.241 120.400 -0.018 0.000 2.234 124 K HA 0.133 4.457 4.320 0.006 0.000 0.277 124 K C -0.788 175.804 176.600 -0.013 0.000 1.038 124 K CA -0.516 55.764 56.287 -0.012 0.000 0.888 124 K CB 0.668 33.164 32.500 -0.007 0.000 1.091 124 K HN -0.165 nan 8.250 nan 0.000 0.467 125 R N 3.110 123.603 120.500 -0.011 0.000 2.686 125 R HA 0.323 4.667 4.340 0.006 0.000 0.286 125 R C -1.146 175.156 176.300 0.003 0.000 0.969 125 R CA -0.908 55.187 56.100 -0.009 0.000 0.898 125 R CB 1.486 31.775 30.300 -0.017 0.000 1.183 125 R HN 0.666 nan 8.270 nan 0.000 0.456 126 D N 1.648 122.056 120.400 0.014 0.000 2.198 126 D HA 0.352 4.996 4.640 0.006 0.000 0.245 126 D C -0.373 175.945 176.300 0.031 0.000 1.079 126 D CA -0.391 53.623 54.000 0.022 0.000 0.854 126 D CB 2.257 43.074 40.800 0.029 0.000 1.148 126 D HN 0.027 nan 8.370 nan 0.000 0.456 127 V N 2.896 122.825 119.914 0.025 0.000 2.487 127 V HA 0.229 4.352 4.120 0.006 0.000 0.298 127 V C 0.192 176.311 176.094 0.041 0.000 1.028 127 V CA -0.869 61.450 62.300 0.032 0.000 0.860 127 V CB 2.193 34.017 31.823 0.002 0.000 0.991 127 V HN 0.248 nan 8.190 nan 0.000 0.427 128 K N 3.676 124.120 120.400 0.075 0.000 2.234 128 K HA 0.598 4.922 4.320 0.006 0.000 0.277 128 K C -1.011 175.647 176.600 0.096 0.000 1.038 128 K CA -0.171 56.162 56.287 0.078 0.000 0.888 128 K CB 1.472 34.028 32.500 0.094 0.000 1.091 128 K HN 0.500 nan 8.250 nan 0.000 0.467 129 V N 3.574 123.527 119.914 0.065 0.000 2.628 129 V HA 0.539 4.663 4.120 0.006 0.000 0.306 129 V C -0.362 175.795 176.094 0.106 0.000 1.045 129 V CA -1.056 61.305 62.300 0.101 0.000 0.905 129 V CB 2.052 33.962 31.823 0.145 0.000 0.997 129 V HN 0.423 nan 8.190 nan 0.000 0.436 130 V N 2.396 122.406 119.914 0.159 0.000 2.760 130 V HA 0.926 5.050 4.120 0.006 0.000 0.309 130 V C 0.095 176.311 176.094 0.202 0.000 1.077 130 V CA 0.073 62.459 62.300 0.143 0.000 0.910 130 V CB 2.246 34.156 31.823 0.145 0.000 1.008 130 V HN 1.067 nan 8.190 nan 0.000 0.424 131 G N 3.079 111.996 108.800 0.195 0.000 2.513 131 G HA2 0.712 4.676 3.960 0.006 0.000 0.317 131 G HA3 0.712 4.676 3.960 0.006 0.000 0.317 131 G C -1.668 173.229 174.900 -0.005 0.000 1.277 131 G CA -0.405 44.795 45.100 0.167 0.000 0.955 131 G HN 0.800 nan 8.290 nan 0.000 0.484 132 H N -0.421 118.729 119.070 0.133 0.000 2.690 132 H HA 0.562 5.122 4.556 0.007 0.000 0.368 132 H C -0.635 174.751 175.328 0.097 0.000 1.150 132 H CA -0.547 55.572 56.048 0.119 0.000 1.174 132 H CB 2.623 32.446 29.762 0.102 0.000 1.684 132 H HN 0.358 nan 8.280 nan 0.000 0.538 133 V N 5.195 125.241 119.914 0.221 0.000 2.357 133 V HA 0.198 4.322 4.120 0.006 0.000 0.284 133 V C 0.225 176.422 176.094 0.172 0.000 1.018 133 V CA -0.723 61.676 62.300 0.166 0.000 0.841 133 V CB 0.696 32.594 31.823 0.124 0.000 0.991 133 V HN 0.837 nan 8.190 nan 0.000 0.437 134 K N 3.947 124.443 120.400 0.161 0.000 1.699 134 K HA -0.286 4.037 4.320 0.006 0.000 0.127 134 K C 1.078 177.750 176.600 0.120 0.000 1.157 134 K CA 2.030 58.395 56.287 0.130 0.000 0.341 134 K CB -0.827 31.735 32.500 0.103 0.000 0.645 134 K HN 0.888 nan 8.250 nan 0.000 0.848 135 E N 1.802 122.064 120.200 0.103 0.000 2.465 135 E HA 0.289 4.642 4.350 0.006 0.000 0.191 135 E C 0.707 177.435 176.600 0.212 0.000 1.053 135 E CA 0.420 56.879 56.400 0.098 0.000 0.869 135 E CB -0.161 29.569 29.700 0.050 0.000 0.977 135 E HN 0.418 nan 8.360 nan 0.000 0.483 136 I N 1.611 122.325 120.570 0.239 0.000 2.321 136 I HA 0.176 4.350 4.170 0.006 0.000 0.291 136 I C 0.677 176.911 176.117 0.195 0.000 0.998 136 I CA -0.876 60.541 61.300 0.196 0.000 1.227 136 I CB 1.270 39.343 38.000 0.122 0.000 1.368 136 I HN -0.040 nan 8.210 nan 0.000 0.466 140 E N 3.331 122.851 120.200 -1.135 0.000 2.304 140 E HA 0.723 5.077 4.350 0.006 0.000 0.277 140 E C -1.240 174.788 176.600 -0.952 0.000 0.898 140 E CA -0.789 55.196 56.400 -0.691 0.000 0.764 140 E CB 2.304 31.926 29.700 -0.130 0.000 1.216 140 E HN 1.126 nan 8.360 nan 0.000 0.419 141 G N 1.355 109.799 108.800 -0.593 0.000 2.673 141 G HA2 0.470 4.433 3.960 0.006 0.000 0.292 141 G HA3 0.470 4.433 3.960 0.006 0.000 0.292 141 G C -1.262 173.572 174.900 -0.110 0.000 1.450 141 G CA -0.549 44.321 45.100 -0.382 0.000 0.837 141 G HN 0.327 nan 8.290 nan 0.000 0.505 142 T N 1.135 115.655 114.554 -0.056 0.000 2.797 142 T HA 0.638 4.991 4.350 0.006 0.000 0.279 142 T C -0.185 174.523 174.700 0.013 0.000 0.991 142 T CA -0.142 61.955 62.100 -0.005 0.000 0.979 142 T CB 1.016 69.888 68.868 0.008 0.000 0.943 142 T HN 0.375 nan 8.240 nan 0.000 0.444 143 I N 2.848 123.428 120.570 0.016 0.000 2.465 143 I HA 0.311 4.485 4.170 0.006 0.000 0.291 143 I C -0.079 176.048 176.117 0.016 0.000 1.014 143 I CA -0.856 60.456 61.300 0.021 0.000 1.093 143 I CB 2.258 40.248 38.000 -0.016 0.000 1.267 143 I HN 0.414 nan 8.210 nan 0.000 0.431 144 Q N 5.191 125.006 119.800 0.025 0.000 2.331 144 Q HA 0.455 4.799 4.340 0.006 0.000 0.257 144 Q C -1.035 174.971 176.000 0.010 0.000 0.957 144 Q CA -0.535 55.278 55.803 0.016 0.000 0.923 144 Q CB 2.331 31.081 28.738 0.019 0.000 1.212 144 Q HN 0.393 nan 8.270 nan 0.000 0.443 145 V N 3.432 123.346 119.914 -0.001 0.000 2.435 145 V HA 0.453 4.576 4.120 0.006 0.000 0.290 145 V C -0.054 176.034 176.094 -0.011 0.000 1.030 145 V CA -0.689 61.606 62.300 -0.008 0.000 0.881 145 V CB 1.705 33.517 31.823 -0.018 0.000 0.983 145 V HN 0.458 nan 8.190 nan 0.000 0.445 146 V N 3.708 123.614 119.914 -0.013 0.000 2.680 146 V HA 0.723 4.846 4.120 0.006 0.000 0.309 146 V C 0.017 176.100 176.094 -0.019 0.000 1.052 146 V CA -0.359 61.932 62.300 -0.016 0.000 0.908 146 V CB 2.417 34.230 31.823 -0.016 0.000 1.001 146 V HN 1.040 nan 8.190 nan 0.000 0.431 147 S N 1.927 117.620 115.700 -0.013 0.000 2.600 147 S HA 0.933 5.407 4.470 0.006 0.000 0.300 147 S C -0.408 174.198 174.600 0.011 0.000 1.087 147 S CA -0.526 57.676 58.200 0.003 0.000 0.965 147 S CB 2.211 65.415 63.200 0.007 0.000 1.089 147 S HN 0.953 nan 8.310 nan 0.000 0.496 148 T N -1.740 112.842 114.554 0.045 0.000 2.901 148 T HA 0.546 4.900 4.350 0.006 0.000 0.293 148 T C -0.567 174.202 174.700 0.116 0.000 1.084 148 T CA -0.724 61.394 62.100 0.031 0.000 1.008 148 T CB 1.241 70.081 68.868 -0.047 0.000 1.170 148 T HN 0.395 nan 8.240 nan 0.000 0.509 149 D N 0.094 120.537 120.400 0.070 0.000 2.277 149 D HA 0.155 4.798 4.640 0.006 0.000 0.208 149 D C 0.427 176.806 176.300 0.132 0.000 0.962 149 D CA 0.790 54.865 54.000 0.125 0.000 0.865 149 D CB 0.326 41.162 40.800 0.061 0.000 0.939 149 D HN 0.661 nan 8.370 nan 0.000 0.510 150 E N -0.803 119.325 120.200 -0.120 0.000 2.359 150 E HA 0.180 4.533 4.350 0.006 0.000 0.266 150 E C -0.579 175.437 176.600 -0.973 0.000 0.920 150 E CA -0.887 55.186 56.400 -0.546 0.000 0.788 150 E CB 1.619 31.150 29.700 -0.281 0.000 1.279 150 E HN 0.092 nan 8.360 nan 0.000 0.438 151 H N 1.939 120.104 119.070 -1.508 0.000 2.928 151 H HA 0.004 4.564 4.556 0.006 0.000 0.338 151 H C 1.024 176.086 175.328 -0.442 0.000 1.047 151 H CA 0.547 56.014 56.048 -0.969 0.000 1.435 151 H CB 0.767 30.180 29.762 -0.583 0.000 1.428 151 H HN 0.653 nan 8.280 nan 0.000 0.590 152 I N 4.368 124.469 120.570 -0.783 0.000 2.315 152 I HA -0.296 3.878 4.170 0.006 0.000 0.251 152 I C 1.384 177.437 176.117 -0.107 0.000 1.125 152 I CA 1.339 62.375 61.300 -0.440 0.000 1.392 152 I CB -0.133 37.555 38.000 -0.520 0.000 1.065 152 I HN 0.531 nan 8.210 nan 0.000 0.424 153 F N 0.748 120.802 119.950 0.173 0.000 2.811 153 F HA 0.033 4.563 4.527 0.005 0.000 0.301 153 F C 1.375 177.213 175.800 0.063 0.000 1.151 153 F CA -0.238 57.843 58.000 0.134 0.000 1.412 153 F CB -0.071 39.033 39.000 0.173 0.000 1.113 153 F HN 0.051 nan 8.300 nan 0.000 0.579 154 K N 0.000 120.509 120.400 0.182 0.000 2.780 154 K HA 0.000 4.324 4.320 0.006 0.000 0.191 154 K CA 0.000 56.329 56.287 0.070 0.000 0.838 154 K CB 0.000 32.507 32.500 0.012 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543