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 3hhq_1_L DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.312 176.300 0.020 0.000 2.045 6 D CA 0.000 54.012 54.000 0.020 0.000 0.868 6 D CB 0.000 40.815 40.800 0.024 0.000 0.688 7 K N 0.959 121.370 120.400 0.019 0.000 3.010 7 K HA 0.471 4.764 4.320 -0.045 0.000 0.211 7 K C -0.584 176.027 176.600 0.020 0.000 1.146 7 K CA -0.128 56.171 56.287 0.021 0.000 1.070 7 K CB 1.445 33.959 32.500 0.022 0.000 0.908 7 K HN 0.411 nan 8.250 nan 0.000 0.463 8 V N 1.926 121.848 119.914 0.013 0.000 2.540 8 V HA 0.331 4.425 4.120 -0.045 0.000 0.302 8 V C -0.811 175.278 176.094 -0.009 0.000 1.035 8 V CA -1.087 61.216 62.300 0.004 0.000 0.873 8 V CB 1.845 33.672 31.823 0.007 0.000 0.992 8 V HN 0.189 nan 8.190 nan 0.000 0.428 9 L N 6.019 127.216 121.223 -0.042 0.000 2.276 9 L HA 0.545 4.858 4.340 -0.045 0.000 0.286 9 L C -0.018 176.818 176.870 -0.057 0.000 1.024 9 L CA -0.087 54.702 54.840 -0.085 0.000 0.826 9 L CB 0.823 42.733 42.059 -0.247 0.000 1.211 9 L HN 0.581 nan 8.230 nan 0.000 0.422 10 K N 6.803 127.204 120.400 0.002 0.000 2.258 10 K HA 0.535 4.828 4.320 -0.045 0.000 0.284 10 K C -0.905 175.728 176.600 0.055 0.000 1.051 10 K CA -0.270 56.029 56.287 0.020 0.000 0.923 10 K CB 1.444 33.961 32.500 0.028 0.000 1.046 10 K HN 0.557 nan 8.250 nan 0.000 0.474 11 I N 2.174 122.765 120.570 0.034 0.000 2.545 11 I HA 0.151 4.294 4.170 -0.045 0.000 0.292 11 I C -0.480 175.660 176.117 0.040 0.000 1.040 11 I CA -0.782 60.556 61.300 0.063 0.000 1.068 11 I CB 2.168 40.183 38.000 0.025 0.000 1.251 11 I HN 0.526 nan 8.210 nan 0.000 0.424 12 Q N 6.738 126.565 119.800 0.046 0.000 2.357 12 Q HA 0.472 4.785 4.340 -0.045 0.000 0.266 12 Q C -1.423 174.589 176.000 0.019 0.000 1.021 12 Q CA -0.765 55.048 55.803 0.016 0.000 0.784 12 Q CB 1.663 30.398 28.738 -0.006 0.000 1.243 12 Q HN 0.600 nan 8.270 nan 0.000 0.465 13 L N 4.899 126.129 121.223 0.011 0.000 2.325 13 L HA 0.285 4.598 4.340 -0.045 0.000 0.284 13 L C 1.189 178.058 176.870 -0.001 0.000 1.089 13 L CA 0.004 54.849 54.840 0.008 0.000 0.836 13 L CB 0.457 42.516 42.059 -0.001 0.000 1.184 13 L HN 0.548 nan 8.230 nan 0.000 0.444 14 R N 1.146 121.646 120.500 0.000 0.000 2.276 14 R HA 0.050 4.363 4.340 -0.045 0.000 0.196 14 R C 0.544 176.839 176.300 -0.008 0.000 0.961 14 R CA 0.331 56.425 56.100 -0.009 0.000 1.024 14 R CB 0.218 30.510 30.300 -0.014 0.000 0.940 14 R HN 0.763 nan 8.270 nan 0.000 0.480 15 S N -2.246 113.452 115.700 -0.004 0.000 2.672 15 S HA 0.510 4.953 4.470 -0.045 0.000 0.271 15 S C 0.022 174.617 174.600 -0.008 0.000 1.171 15 S CA -0.467 57.729 58.200 -0.006 0.000 0.817 15 S CB 1.418 64.616 63.200 -0.003 0.000 1.150 15 S HN -0.045 nan 8.310 nan 0.000 0.478 16 A N 0.573 123.387 122.820 -0.010 0.000 2.238 16 A HA 0.350 4.643 4.320 -0.045 0.000 0.208 16 A C 1.754 179.329 177.584 -0.016 0.000 1.177 16 A CA 0.934 52.962 52.037 -0.014 0.000 0.804 16 A CB -0.954 18.038 19.000 -0.014 0.000 0.823 16 A HN 0.717 nan 8.150 nan 0.000 0.482 17 S N -0.035 115.659 115.700 -0.010 0.000 2.458 17 S HA 0.329 4.772 4.470 -0.045 0.000 0.223 17 S C 1.298 175.895 174.600 -0.005 0.000 1.019 17 S CA 0.341 58.538 58.200 -0.006 0.000 0.937 17 S CB -0.237 62.964 63.200 0.002 0.000 0.788 17 S HN 0.754 nan 8.310 nan 0.000 0.511 18 A N 1.821 124.642 122.820 0.000 0.000 2.547 18 A HA 0.372 4.666 4.320 -0.045 0.000 0.233 18 A C 0.282 177.842 177.584 -0.039 0.000 1.067 18 A CA 0.416 52.457 52.037 0.008 0.000 0.763 18 A CB 0.046 19.056 19.000 0.017 0.000 1.007 18 A HN 0.264 nan 8.150 nan 0.000 0.506 19 T N 1.395 115.913 114.554 -0.059 0.000 2.829 19 T HA 0.386 4.709 4.350 -0.045 0.000 0.280 19 T C -0.079 174.556 174.700 -0.108 0.000 0.999 19 T CA -0.418 61.549 62.100 -0.221 0.000 0.983 19 T CB 1.428 69.872 68.868 -0.706 0.000 0.968 19 T HN 0.907 nan 8.240 nan 0.000 0.446 20 V N 5.690 125.546 119.914 -0.097 0.000 2.557 20 V HA 0.152 4.245 4.120 -0.045 0.000 0.301 20 V C -2.144 173.997 176.094 0.078 0.000 1.026 20 V CA -1.402 60.893 62.300 -0.009 0.000 1.137 20 V CB 0.274 32.086 31.823 -0.017 0.000 0.917 20 V HN 0.683 nan 8.190 nan 0.000 0.484 21 P HA 0.087 nan 4.420 nan 0.000 0.261 21 P C -0.644 176.812 177.300 0.260 0.000 1.173 21 P CA 0.587 63.818 63.100 0.218 0.000 0.760 21 P CB 0.148 31.869 31.700 0.036 0.000 0.783 22 T N 0.465 115.222 114.554 0.337 0.000 2.893 22 T HA 0.465 4.789 4.350 -0.045 0.000 0.291 22 T C -0.385 174.412 174.700 0.161 0.000 1.028 22 T CA -1.224 61.029 62.100 0.256 0.000 0.995 22 T CB 1.562 70.569 68.868 0.232 0.000 1.051 22 T HN 0.073 nan 8.240 nan 0.000 0.470 23 K N 0.817 121.251 120.400 0.056 0.000 2.237 23 K HA 0.441 4.734 4.320 -0.045 0.000 0.270 23 K C 1.318 177.896 176.600 -0.038 0.000 1.015 23 K CA -0.302 55.924 56.287 -0.102 0.000 0.949 23 K CB 0.948 33.325 32.500 -0.204 0.000 0.976 23 K HN 0.868 nan 8.250 nan 0.000 0.472 24 G N 0.654 109.418 108.800 -0.060 0.000 2.545 24 G HA2 -0.077 3.856 3.960 -0.045 0.000 0.212 24 G HA3 -0.077 3.856 3.960 -0.045 0.000 0.212 24 G C 0.287 175.168 174.900 -0.032 0.000 1.144 24 G CA 0.231 45.312 45.100 -0.031 0.000 0.813 24 G HN 0.607 nan 8.290 nan 0.000 0.531 25 S N -1.865 113.803 115.700 -0.053 0.000 2.697 25 S HA 0.684 5.128 4.470 -0.045 0.000 0.289 25 S C 0.908 175.470 174.600 -0.063 0.000 1.149 25 S CA 0.159 58.331 58.200 -0.046 0.000 0.850 25 S CB 1.605 64.779 63.200 -0.043 0.000 1.151 25 S HN 0.452 nan 8.310 nan 0.000 0.491 26 A N 0.357 123.147 122.820 -0.050 0.000 2.066 26 A HA 0.178 4.471 4.320 -0.045 0.000 0.218 26 A C 1.569 179.113 177.584 -0.066 0.000 1.157 26 A CA 1.457 53.462 52.037 -0.053 0.000 0.670 26 A CB -1.089 17.891 19.000 -0.033 0.000 0.804 26 A HN 0.868 nan 8.150 nan 0.000 0.453 27 T N -0.027 114.489 114.554 -0.064 0.000 3.069 27 T HA 0.496 4.819 4.350 -0.045 0.000 0.252 27 T C 0.797 175.447 174.700 -0.082 0.000 1.053 27 T CA 0.273 62.335 62.100 -0.063 0.000 0.964 27 T CB -0.036 68.805 68.868 -0.045 0.000 1.005 27 T HN 0.520 nan 8.240 nan 0.000 0.532 28 A N 1.257 124.014 122.820 -0.106 0.000 2.540 28 A HA 0.618 4.911 4.320 -0.045 0.000 0.239 28 A C 1.835 179.322 177.584 -0.161 0.000 1.061 28 A CA 0.246 52.207 52.037 -0.127 0.000 0.758 28 A CB -0.047 18.865 19.000 -0.147 0.000 0.991 28 A HN 0.404 nan 8.150 nan 0.000 0.502 29 A N 2.634 125.376 122.820 -0.130 0.000 1.933 29 A HA 0.335 4.628 4.320 -0.045 0.000 0.218 29 A C 1.317 178.797 177.584 -0.172 0.000 1.175 29 A CA 1.821 53.784 52.037 -0.123 0.000 0.628 29 A CB -0.587 18.366 19.000 -0.079 0.000 0.814 29 A HN 1.682 nan 8.150 nan 0.000 0.444 30 G N -3.011 105.668 108.800 -0.201 0.000 2.630 30 G HA2 0.540 4.473 3.960 -0.045 0.000 0.296 30 G HA3 0.540 4.473 3.960 -0.045 0.000 0.296 30 G C -1.279 173.431 174.900 -0.317 0.000 1.285 30 G CA -0.696 44.293 45.100 -0.186 0.000 0.958 30 G HN 0.096 nan 8.290 nan 0.000 0.479 31 Y N 0.666 120.913 120.300 -0.088 0.000 2.320 31 Y HA 0.274 4.797 4.550 -0.046 0.000 0.334 31 Y C 0.365 176.221 175.900 -0.074 0.000 1.055 31 Y CA -0.878 57.180 58.100 -0.070 0.000 1.143 31 Y CB 1.111 39.518 38.460 -0.088 0.000 1.193 31 Y HN 0.296 nan 8.280 nan 0.000 0.477 32 D N 3.387 123.815 120.400 0.047 0.000 2.424 32 D HA 0.109 4.722 4.640 -0.045 0.000 0.244 32 D C -0.140 176.114 176.300 -0.077 0.000 1.134 32 D CA 0.405 54.350 54.000 -0.091 0.000 0.881 32 D CB 1.108 41.758 40.800 -0.249 0.000 1.191 32 D HN 0.282 nan 8.370 nan 0.000 0.445 33 I N 2.375 122.869 120.570 -0.126 0.000 2.377 33 I HA 0.200 4.344 4.170 -0.045 0.000 0.293 33 I C -0.305 175.743 176.117 -0.115 0.000 0.987 33 I CA -0.622 60.670 61.300 -0.014 0.000 1.185 33 I CB 0.580 38.605 38.000 0.042 0.000 1.341 33 I HN 0.221 nan 8.210 nan 0.000 0.455 34 Y N 3.407 123.738 120.300 0.052 0.000 2.360 34 Y HA 0.568 5.092 4.550 -0.043 0.000 0.337 34 Y C 0.823 176.746 175.900 0.039 0.000 1.039 34 Y CA -0.938 57.187 58.100 0.042 0.000 1.109 34 Y CB 1.545 40.025 38.460 0.033 0.000 1.201 34 Y HN 0.648 nan 8.280 nan 0.000 0.458 35 A N 1.264 124.182 122.820 0.164 0.000 2.511 35 A HA 0.218 4.511 4.320 -0.045 0.000 0.242 35 A C 0.983 178.628 177.584 0.102 0.000 1.069 35 A CA 0.372 52.471 52.037 0.105 0.000 0.763 35 A CB -0.057 18.978 19.000 0.058 0.000 1.001 35 A HN 0.925 nan 8.150 nan 0.000 0.498 36 S N 0.924 116.666 115.700 0.070 0.000 2.540 36 S HA 0.254 4.697 4.470 -0.045 0.000 0.218 36 S C 0.373 174.989 174.600 0.026 0.000 0.977 36 S CA 0.214 58.442 58.200 0.046 0.000 0.918 36 S CB 0.028 63.254 63.200 0.042 0.000 0.806 36 S HN 0.833 nan 8.310 nan 0.000 0.496 37 Q N 0.627 120.440 119.800 0.022 0.000 2.353 37 Q HA 0.309 4.622 4.340 -0.045 0.000 0.275 37 Q C -2.021 173.977 176.000 -0.002 0.000 1.029 37 Q CA -0.699 55.109 55.803 0.008 0.000 0.848 37 Q CB 1.555 30.298 28.738 0.008 0.000 1.390 37 Q HN 0.140 nan 8.270 nan 0.000 0.401 38 D N 2.429 122.822 120.400 -0.012 0.000 2.443 38 D HA 0.354 4.967 4.640 -0.045 0.000 0.239 38 D C -0.415 175.867 176.300 -0.030 0.000 1.136 38 D CA 0.787 54.770 54.000 -0.028 0.000 0.879 38 D CB 0.660 41.442 40.800 -0.029 0.000 1.195 38 D HN 0.507 nan 8.370 nan 0.000 0.443 39 I N -0.202 120.338 120.570 -0.050 0.000 2.882 39 I HA 0.153 4.296 4.170 -0.045 0.000 0.298 39 I C -1.323 174.756 176.117 -0.065 0.000 1.462 39 I CA -0.349 60.927 61.300 -0.041 0.000 1.000 39 I CB 2.087 40.075 38.000 -0.020 0.000 1.340 39 I HN 0.142 nan 8.210 nan 0.000 0.462 40 T N 6.542 121.074 114.554 -0.037 0.000 2.797 40 T HA 0.546 4.869 4.350 -0.045 0.000 0.279 40 T C -0.353 174.361 174.700 0.022 0.000 0.991 40 T CA -0.392 61.692 62.100 -0.027 0.000 0.979 40 T CB 1.224 70.083 68.868 -0.016 0.000 0.943 40 T HN 0.218 nan 8.240 nan 0.000 0.444 41 I N 4.902 125.519 120.570 0.078 0.000 2.301 41 I HA 0.293 4.436 4.170 -0.045 0.000 0.292 41 I C -2.364 173.813 176.117 0.099 0.000 1.046 41 I CA -3.345 58.019 61.300 0.105 0.000 1.282 41 I CB 0.219 38.327 38.000 0.180 0.000 1.409 41 I HN 0.251 nan 8.210 nan 0.000 0.484 42 P HA 0.116 nan 4.420 nan 0.000 0.271 42 P C -0.065 177.275 177.300 0.065 0.000 1.218 42 P CA -0.263 62.874 63.100 0.061 0.000 0.780 42 P CB 0.667 32.396 31.700 0.048 0.000 0.901 43 A N 4.475 127.333 122.820 0.063 0.000 2.561 43 A HA 0.108 4.402 4.320 -0.045 0.000 0.234 43 A C 0.873 178.491 177.584 0.056 0.000 1.055 43 A CA 0.281 52.352 52.037 0.058 0.000 0.756 43 A CB -0.874 18.158 19.000 0.052 0.000 0.986 43 A HN 0.668 nan 8.150 nan 0.000 0.505 44 M N -0.383 119.254 119.600 0.061 0.000 2.333 44 M HA -0.191 4.262 4.480 -0.045 0.000 0.199 44 M C 0.511 176.860 176.300 0.082 0.000 0.376 44 M CA 1.415 56.764 55.300 0.081 0.000 0.440 44 M CB -2.643 29.998 32.600 0.068 0.000 1.506 44 M HN 1.276 nan 8.290 nan 0.000 0.889 45 G N -0.201 108.647 108.800 0.080 0.000 3.021 45 G HA2 0.822 4.755 3.960 -0.045 0.000 0.290 45 G HA3 0.822 4.755 3.960 -0.045 0.000 0.290 45 G C -0.822 174.158 174.900 0.133 0.000 1.291 45 G CA 0.007 45.165 45.100 0.096 0.000 0.834 45 G HN 0.528 nan 8.290 nan 0.000 0.564 46 Q N -1.638 118.229 119.800 0.113 0.000 2.462 46 Q HA 0.700 5.013 4.340 -0.045 0.000 0.285 46 Q C -0.884 175.122 176.000 0.010 0.000 1.035 46 Q CA -1.015 54.827 55.803 0.066 0.000 0.799 46 Q CB 2.035 30.843 28.738 0.118 0.000 1.452 46 Q HN 1.218 nan 8.270 nan 0.000 0.404 47 G N 1.119 109.893 108.800 -0.043 0.000 2.690 47 G HA2 0.612 4.546 3.960 -0.045 0.000 0.291 47 G HA3 0.612 4.546 3.960 -0.045 0.000 0.291 47 G C -1.357 173.507 174.900 -0.060 0.000 1.403 47 G CA -0.931 44.152 45.100 -0.027 0.000 0.864 47 G HN 0.460 nan 8.290 nan 0.000 0.480 48 M N 1.656 121.235 119.600 -0.036 0.000 2.114 48 M HA 0.328 4.781 4.480 -0.045 0.000 0.332 48 M C -0.644 175.649 176.300 -0.011 0.000 1.014 48 M CA -0.664 54.614 55.300 -0.036 0.000 0.956 48 M CB 1.814 34.396 32.600 -0.031 0.000 1.551 48 M HN 0.174 nan 8.290 nan 0.000 0.427 49 V N 3.242 123.154 119.914 -0.004 0.000 2.432 49 V HA 0.237 4.330 4.120 -0.045 0.000 0.275 49 V C 0.502 176.612 176.094 0.026 0.000 1.043 49 V CA -0.580 61.729 62.300 0.015 0.000 0.925 49 V CB 1.204 33.045 31.823 0.029 0.000 0.985 49 V HN 0.949 nan 8.190 nan 0.000 0.466 50 S N 2.677 118.393 115.700 0.026 0.000 2.565 50 S HA 0.326 4.769 4.470 -0.045 0.000 0.274 50 S C 0.861 175.491 174.600 0.050 0.000 1.309 50 S CA 0.164 58.385 58.200 0.034 0.000 1.043 50 S CB 1.398 64.612 63.200 0.024 0.000 0.939 50 S HN 0.953 nan 8.310 nan 0.000 0.504 51 T N -2.550 112.042 114.554 0.062 0.000 2.955 51 T HA 0.217 4.540 4.350 -0.045 0.000 0.251 51 T C 0.047 174.789 174.700 0.070 0.000 1.002 51 T CA 0.275 62.426 62.100 0.085 0.000 0.970 51 T CB -0.487 68.452 68.868 0.118 0.000 1.091 51 T HN 0.610 nan 8.240 nan 0.000 0.495 52 D N 1.846 122.276 120.400 0.050 0.000 2.811 52 D HA -0.135 4.478 4.640 -0.045 0.000 0.231 52 D C 0.145 176.469 176.300 0.040 0.000 1.157 52 D CA 1.100 55.119 54.000 0.032 0.000 0.716 52 D CB -1.657 39.156 40.800 0.022 0.000 1.077 52 D HN 0.829 nan 8.370 nan 0.000 0.428 53 I N -3.628 116.982 120.570 0.067 0.000 2.648 53 I HA 0.643 4.786 4.170 -0.045 0.000 0.304 53 I C -0.076 176.067 176.117 0.043 0.000 1.009 53 I CA -0.639 60.710 61.300 0.082 0.000 1.114 53 I CB 2.333 40.428 38.000 0.158 0.000 1.293 53 I HN -0.226 nan 8.210 nan 0.000 0.449 54 S N 3.332 119.039 115.700 0.012 0.000 2.566 54 S HA 0.852 5.295 4.470 -0.045 0.000 0.298 54 S C -0.882 173.717 174.600 -0.003 0.000 1.083 54 S CA -0.530 57.602 58.200 -0.112 0.000 0.978 54 S CB 1.709 64.817 63.200 -0.152 0.000 1.073 54 S HN 0.653 nan 8.310 nan 0.000 0.491 55 F N -1.352 118.599 119.950 0.000 0.000 2.645 55 F HA 0.777 5.277 4.527 -0.046 0.000 0.310 55 F C -0.794 175.009 175.800 0.006 0.000 1.102 55 F CA -0.876 57.117 58.000 -0.011 0.000 0.952 55 F CB 1.187 40.169 39.000 -0.030 0.000 1.326 55 F HN 0.319 nan 8.300 nan 0.000 0.456 56 T N 2.613 117.312 114.554 0.241 0.000 2.815 56 T HA 0.549 4.873 4.350 -0.045 0.000 0.289 56 T C -0.253 174.567 174.700 0.200 0.000 1.000 56 T CA -0.706 61.496 62.100 0.171 0.000 0.958 56 T CB 1.146 70.061 68.868 0.077 0.000 0.944 56 T HN 0.813 nan 8.240 nan 0.000 0.442 57 V N 2.246 122.298 119.914 0.230 0.000 2.953 57 V HA 0.572 4.665 4.120 -0.045 0.000 0.304 57 V C -2.589 173.555 176.094 0.084 0.000 1.073 57 V CA -2.508 59.877 62.300 0.141 0.000 1.064 57 V CB -0.057 31.862 31.823 0.161 0.000 1.047 57 V HN 0.491 nan 8.190 nan 0.000 0.478 58 P HA 0.153 nan 4.420 nan 0.000 0.268 58 P C -0.226 177.105 177.300 0.052 0.000 1.208 58 P CA -0.172 62.953 63.100 0.041 0.000 0.777 58 P CB 0.269 31.986 31.700 0.028 0.000 0.875 59 V N 1.878 121.819 119.914 0.045 0.000 2.720 59 V HA 0.184 4.277 4.120 -0.045 0.000 0.307 59 V C 1.711 177.835 176.094 0.050 0.000 1.071 59 V CA 1.854 64.183 62.300 0.047 0.000 1.199 59 V CB -0.670 31.176 31.823 0.037 0.000 0.900 59 V HN 1.041 nan 8.190 nan 0.000 0.494 60 G N 3.194 112.030 108.800 0.060 0.000 2.148 60 G HA2 -0.208 3.725 3.960 -0.045 0.000 0.254 60 G HA3 -0.208 3.725 3.960 -0.045 0.000 0.254 60 G C 0.232 175.181 174.900 0.081 0.000 0.981 60 G CA 0.528 45.667 45.100 0.064 0.000 0.670 60 G HN 1.365 nan 8.290 nan 0.000 0.528 61 T N -2.190 112.421 114.554 0.095 0.000 2.888 61 T HA 0.809 5.132 4.350 -0.045 0.000 0.288 61 T C -0.422 174.397 174.700 0.199 0.000 1.063 61 T CA -0.271 61.889 62.100 0.101 0.000 1.010 61 T CB 2.610 71.493 68.868 0.026 0.000 1.214 61 T HN 1.533 nan 8.240 nan 0.000 0.533 62 Y N -1.400 118.938 120.300 0.063 0.000 2.605 62 Y HA 0.825 5.347 4.550 -0.046 0.000 0.343 62 Y C -0.122 175.841 175.900 0.105 0.000 1.036 62 Y CA -1.710 56.441 58.100 0.084 0.000 1.065 62 Y CB 0.863 39.362 38.460 0.064 0.000 1.288 62 Y HN 0.969 nan 8.280 nan 0.000 0.481 63 G N 2.161 111.038 108.800 0.128 0.000 2.327 63 G HA2 0.431 4.365 3.960 -0.045 0.000 0.302 63 G HA3 0.431 4.365 3.960 -0.045 0.000 0.302 63 G C -1.046 173.878 174.900 0.040 0.000 1.113 63 G CA -0.969 44.170 45.100 0.064 0.000 0.921 63 G HN 0.813 nan 8.290 nan 0.000 0.425 64 R N 2.913 123.304 120.500 -0.182 0.000 2.265 64 R HA 0.332 4.645 4.340 -0.045 0.000 0.319 64 R C -0.503 175.824 176.300 0.045 0.000 1.006 64 R CA -0.866 55.230 56.100 -0.007 0.000 0.880 64 R CB 0.580 30.830 30.300 -0.083 0.000 1.077 64 R HN 0.253 nan 8.270 nan 0.000 0.454 65 I N 4.362 124.991 120.570 0.099 0.000 2.308 65 I HA 0.245 4.388 4.170 -0.045 0.000 0.293 65 I C 0.384 176.532 176.117 0.052 0.000 1.078 65 I CA -0.365 60.981 61.300 0.076 0.000 1.292 65 I CB 0.418 38.468 38.000 0.085 0.000 1.423 65 I HN 0.627 nan 8.210 nan 0.000 0.493 66 A N 9.526 132.363 122.820 0.029 0.000 2.311 66 A HA 0.932 5.225 4.320 -0.045 0.000 0.334 66 A C -2.546 175.044 177.584 0.010 0.000 1.139 66 A CA -1.513 50.537 52.037 0.022 0.000 0.830 66 A CB 1.063 20.067 19.000 0.007 0.000 1.234 66 A HN 0.468 nan 8.150 nan 0.000 0.483 67 P HA 0.239 nan 4.420 nan 0.000 0.278 67 P C -0.887 176.402 177.300 -0.019 0.000 1.238 67 P CA -0.263 62.834 63.100 -0.005 0.000 0.794 67 P CB 0.656 32.358 31.700 0.003 0.000 0.955 68 R N 1.562 122.044 120.500 -0.030 0.000 2.347 68 R HA 0.162 4.475 4.340 -0.045 0.000 0.304 68 R C 1.536 177.814 176.300 -0.037 0.000 1.072 68 R CA -0.177 55.901 56.100 -0.036 0.000 0.980 68 R CB 0.012 30.288 30.300 -0.040 0.000 0.986 68 R HN 0.488 nan 8.270 nan 0.000 0.448 69 S N 2.375 118.056 115.700 -0.031 0.000 2.359 69 S HA -0.167 4.276 4.470 -0.045 0.000 0.224 69 S C 2.026 176.607 174.600 -0.033 0.000 1.035 69 S CA 1.648 59.832 58.200 -0.027 0.000 1.018 69 S CB -0.231 62.955 63.200 -0.023 0.000 0.876 69 S HN 0.933 nan 8.310 nan 0.000 0.448 70 G N 1.920 110.702 108.800 -0.030 0.000 2.440 70 G HA2 -0.147 3.786 3.960 -0.045 0.000 0.218 70 G HA3 -0.147 3.786 3.960 -0.045 0.000 0.218 70 G C 1.292 176.163 174.900 -0.048 0.000 1.154 70 G CA 0.731 45.815 45.100 -0.027 0.000 0.767 70 G HN 0.465 nan 8.290 nan 0.000 0.552 71 L N 0.529 121.709 121.223 -0.072 0.000 2.141 71 L HA -0.008 4.305 4.340 -0.045 0.000 0.209 71 L C 3.342 180.094 176.870 -0.196 0.000 1.094 71 L CA 0.822 55.559 54.840 -0.173 0.000 0.763 71 L CB -0.574 41.355 42.059 -0.218 0.000 0.908 71 L HN 0.302 nan 8.230 nan 0.000 0.437 72 A N 0.277 123.029 122.820 -0.114 0.000 1.858 72 A HA -0.132 4.161 4.320 -0.045 0.000 0.216 72 A C 2.368 179.917 177.584 -0.057 0.000 1.190 72 A CA 1.827 53.819 52.037 -0.075 0.000 0.617 72 A CB -0.818 18.162 19.000 -0.033 0.000 0.827 72 A HN 0.157 nan 8.150 nan 0.000 0.443 73 V N 0.157 120.044 119.914 -0.045 0.000 2.307 73 V HA -0.177 3.917 4.120 -0.045 0.000 0.245 73 V C 2.394 178.469 176.094 -0.032 0.000 1.045 73 V CA 2.135 64.417 62.300 -0.029 0.000 1.024 73 V CB -0.488 31.323 31.823 -0.020 0.000 0.651 73 V HN 0.420 nan 8.190 nan 0.000 0.449 74 K N -0.169 120.205 120.400 -0.044 0.000 2.323 74 K HA 0.136 4.429 4.320 -0.045 0.000 0.197 74 K C 1.197 177.770 176.600 -0.046 0.000 1.043 74 K CA 0.561 56.831 56.287 -0.028 0.000 0.997 74 K CB -0.011 32.485 32.500 -0.008 0.000 0.807 74 K HN 0.484 nan 8.250 nan 0.000 0.497 75 N N -0.644 117.983 118.700 -0.120 0.000 2.145 75 N HA 0.038 4.751 4.740 -0.045 0.000 0.219 75 N C 0.616 176.010 175.510 -0.193 0.000 1.266 75 N CA 0.720 53.656 53.050 -0.191 0.000 0.902 75 N CB 1.716 39.918 38.487 -0.475 0.000 1.078 75 N HN 0.215 nan 8.380 nan 0.000 0.513 76 G N 1.623 110.344 108.800 -0.132 0.000 2.147 76 G HA2 -0.215 3.719 3.960 -0.045 0.000 0.244 76 G HA3 -0.215 3.719 3.960 -0.045 0.000 0.244 76 G C -0.157 174.676 174.900 -0.111 0.000 1.005 76 G CA -0.244 44.819 45.100 -0.061 0.000 0.713 76 G HN 0.191 nan 8.290 nan 0.000 0.515 77 I N 0.538 120.982 120.570 -0.210 0.000 2.371 77 I HA 0.478 4.621 4.170 -0.045 0.000 0.290 77 I C 0.421 176.485 176.117 -0.089 0.000 1.028 77 I CA -0.407 60.752 61.300 -0.234 0.000 1.345 77 I CB 1.293 39.042 38.000 -0.419 0.000 1.407 77 I HN 0.315 nan 8.210 nan 0.000 0.501 78 Q N 4.958 124.740 119.800 -0.030 0.000 2.353 78 Q HA 0.409 4.722 4.340 -0.045 0.000 0.268 78 Q C -0.435 175.601 176.000 0.060 0.000 1.045 78 Q CA -0.634 55.222 55.803 0.089 0.000 0.811 78 Q CB 1.672 30.572 28.738 0.271 0.000 1.305 78 Q HN 0.776 nan 8.270 nan 0.000 0.447 79 T N 0.526 115.105 114.554 0.042 0.000 2.907 79 T HA 0.686 5.009 4.350 -0.045 0.000 0.298 79 T C 0.564 175.281 174.700 0.029 0.000 1.017 79 T CA -0.166 61.927 62.100 -0.011 0.000 1.118 79 T CB 1.045 69.915 68.868 0.005 0.000 0.948 79 T HN 0.633 nan 8.240 nan 0.000 0.531 80 G N 0.576 109.276 108.800 -0.167 0.000 2.613 80 G HA2 0.673 4.606 3.960 -0.045 0.000 0.303 80 G HA3 0.673 4.606 3.960 -0.045 0.000 0.303 80 G C 0.570 175.461 174.900 -0.014 0.000 1.312 80 G CA -0.424 44.642 45.100 -0.056 0.000 1.036 80 G HN 1.579 nan 8.290 nan 0.000 0.513 81 A N -1.378 121.469 122.820 0.045 0.000 5.395 81 A HA 0.233 4.526 4.320 -0.045 0.000 0.324 81 A C 2.363 179.967 177.584 0.034 0.000 1.813 81 A CA 3.469 55.516 52.037 0.018 0.000 0.714 81 A CB -1.401 17.578 19.000 -0.034 0.000 1.374 81 A HN 2.917 nan 8.150 nan 0.000 0.390 82 G N -4.280 104.535 108.800 0.024 0.000 2.194 82 G HA2 0.081 4.014 3.960 -0.045 0.000 0.236 82 G HA3 0.081 4.014 3.960 -0.045 0.000 0.236 82 G C 0.424 175.410 174.900 0.143 0.000 0.987 82 G CA 0.722 45.868 45.100 0.076 0.000 0.635 82 G HN 2.013 nan 8.290 nan 0.000 0.520 83 V N 2.006 121.981 119.914 0.102 0.000 2.353 83 V HA 0.517 4.610 4.120 -0.045 0.000 0.264 83 V C 0.475 176.623 176.094 0.089 0.000 1.049 83 V CA -0.525 61.866 62.300 0.152 0.000 0.896 83 V CB 1.505 33.289 31.823 -0.066 0.000 1.025 83 V HN 0.272 nan 8.190 nan 0.000 0.475 84 V N 5.205 125.256 119.914 0.229 0.000 2.304 84 V HA 0.277 4.370 4.120 -0.045 0.000 0.269 84 V C 0.344 176.559 176.094 0.201 0.000 1.036 84 V CA -0.748 61.618 62.300 0.111 0.000 0.840 84 V CB 0.865 32.805 31.823 0.194 0.000 1.036 84 V HN 0.793 nan 8.190 nan 0.000 0.466 85 D N 3.475 123.930 120.400 0.092 0.000 2.378 85 D HA 0.044 4.657 4.640 -0.045 0.000 0.238 85 D C 1.108 177.507 176.300 0.165 0.000 1.180 85 D CA -0.215 53.861 54.000 0.126 0.000 0.895 85 D CB 1.509 42.345 40.800 0.060 0.000 1.192 85 D HN 0.380 nan 8.370 nan 0.000 0.438 86 R N 0.693 121.284 120.500 0.152 0.000 2.193 86 R HA -0.148 4.166 4.340 -0.045 0.000 0.229 86 R C 0.758 177.119 176.300 0.102 0.000 1.110 86 R CA 1.286 57.468 56.100 0.136 0.000 0.988 86 R CB 0.148 30.515 30.300 0.113 0.000 0.871 86 R HN 0.463 nan 8.270 nan 0.000 0.458 87 D N -1.798 118.660 120.400 0.097 0.000 2.363 87 D HA -0.114 4.499 4.640 -0.045 0.000 0.214 87 D C -0.314 176.029 176.300 0.073 0.000 1.093 87 D CA -0.360 53.679 54.000 0.065 0.000 0.837 87 D CB -0.478 40.353 40.800 0.052 0.000 0.948 87 D HN 0.099 nan 8.370 nan 0.000 0.507 88 Y N 2.341 122.613 120.300 -0.046 0.000 2.480 88 Y HA 0.262 4.787 4.550 -0.043 0.000 0.341 88 Y C 1.368 177.190 175.900 -0.130 0.000 1.031 88 Y CA 0.143 58.190 58.100 -0.088 0.000 1.295 88 Y CB 0.980 39.375 38.460 -0.108 0.000 1.162 88 Y HN -0.009 nan 8.280 nan 0.000 0.523 89 T N 1.123 115.326 114.554 -0.584 0.000 3.023 89 T HA 0.318 4.641 4.350 -0.045 0.000 0.253 89 T C 0.973 175.285 174.700 -0.647 0.000 1.038 89 T CA 0.177 61.986 62.100 -0.485 0.000 0.962 89 T CB -0.274 68.441 68.868 -0.254 0.000 1.018 89 T HN 0.720 nan 8.240 nan 0.000 0.521 90 G N 1.086 109.186 108.800 -1.166 0.000 2.699 90 G HA2 0.299 4.232 3.960 -0.045 0.000 0.246 90 G HA3 0.299 4.232 3.960 -0.045 0.000 0.246 90 G C -0.380 174.246 174.900 -0.457 0.000 1.219 90 G CA -0.626 44.010 45.100 -0.774 0.000 0.866 90 G HN 0.550 nan 8.290 nan 0.000 0.572 91 E N -0.786 119.327 120.200 -0.145 0.000 2.414 91 E HA 0.097 4.420 4.350 -0.045 0.000 0.263 91 E C -0.433 176.227 176.600 0.100 0.000 1.000 91 E CA -0.331 56.051 56.400 -0.030 0.000 0.914 91 E CB 0.643 30.344 29.700 0.003 0.000 0.948 91 E HN 0.043 nan 8.360 nan 0.000 0.444 92 V N 6.770 126.734 119.914 0.083 0.000 2.322 92 V HA 0.124 4.217 4.120 -0.045 0.000 0.258 92 V C 0.298 176.458 176.094 0.110 0.000 1.074 92 V CA -0.196 62.181 62.300 0.129 0.000 0.909 92 V CB 0.446 32.307 31.823 0.065 0.000 1.090 92 V HN 0.573 nan 8.190 nan 0.000 0.486 93 K N 3.026 123.477 120.400 0.084 0.000 2.118 93 K HA 0.571 4.864 4.320 -0.045 0.000 0.264 93 K C -0.641 175.980 176.600 0.034 0.000 1.000 93 K CA -0.588 55.731 56.287 0.053 0.000 0.929 93 K CB 2.061 34.581 32.500 0.033 0.000 1.021 93 K HN 0.353 nan 8.250 nan 0.000 0.463 94 V N 2.937 122.865 119.914 0.023 0.000 2.370 94 V HA 0.122 4.215 4.120 -0.045 0.000 0.279 94 V C -0.086 175.976 176.094 -0.054 0.000 1.029 94 V CA -0.903 61.398 62.300 0.000 0.000 0.870 94 V CB 1.520 33.356 31.823 0.021 0.000 0.984 94 V HN 0.433 nan 8.190 nan 0.000 0.451 95 V N 7.200 127.050 119.914 -0.107 0.000 2.455 95 V HA 0.333 4.426 4.120 -0.045 0.000 0.273 95 V C 0.032 175.944 176.094 -0.304 0.000 1.045 95 V CA -0.105 62.058 62.300 -0.228 0.000 0.976 95 V CB 0.908 32.550 31.823 -0.301 0.000 0.993 95 V HN 0.591 nan 8.190 nan 0.000 0.475 96 L N 5.875 126.912 121.223 -0.311 0.000 2.333 96 L HA 0.593 4.906 4.340 -0.045 0.000 0.280 96 L C -0.778 175.863 176.870 -0.381 0.000 1.004 96 L CA -0.295 54.377 54.840 -0.281 0.000 0.820 96 L CB 1.734 43.740 42.059 -0.088 0.000 1.247 96 L HN 0.461 nan 8.230 nan 0.000 0.416 97 F N 1.880 121.751 119.950 -0.132 0.000 2.408 97 F HA 0.306 4.843 4.527 0.017 0.000 0.344 97 F C 0.581 176.105 175.800 -0.460 0.000 1.112 97 F CA -0.593 57.235 58.000 -0.288 0.000 1.096 97 F CB 1.241 40.033 39.000 -0.346 0.000 1.129 97 F HN 0.436 nan 8.300 nan 0.000 0.486 98 N N 2.659 121.244 118.700 -0.191 0.000 2.501 98 N HA 0.124 4.837 4.740 -0.045 0.000 0.245 98 N C -0.107 175.280 175.510 -0.205 0.000 0.974 98 N CA -0.353 52.584 53.050 -0.188 0.000 0.941 98 N CB 0.231 38.699 38.487 -0.032 0.000 1.122 98 N HN 0.508 nan 8.380 nan 0.000 0.507 99 H N 0.357 119.448 119.070 0.034 0.000 2.519 99 H HA 0.155 4.674 4.556 -0.063 0.000 0.289 99 H C 0.292 175.621 175.328 0.001 0.000 1.040 99 H CA -0.067 55.988 56.048 0.012 0.000 1.165 99 H CB -0.049 29.711 29.762 -0.004 0.000 1.462 99 H HN 0.528 nan 8.280 nan 0.000 0.555 100 S N -0.130 115.613 115.700 0.072 0.000 2.664 100 S HA 0.172 4.615 4.470 -0.045 0.000 0.304 100 S C 0.976 175.605 174.600 0.049 0.000 1.099 100 S CA -0.727 57.503 58.200 0.050 0.000 1.003 100 S CB 2.376 65.587 63.200 0.019 0.000 1.092 100 S HN -0.069 nan 8.310 nan 0.000 0.525 101 Q N 0.571 120.396 119.800 0.042 0.000 2.488 101 Q HA 0.215 4.528 4.340 -0.045 0.000 0.211 101 Q C -0.117 175.909 176.000 0.043 0.000 0.967 101 Q CA 0.826 56.653 55.803 0.039 0.000 0.926 101 Q CB -0.345 28.412 28.738 0.031 0.000 0.992 101 Q HN 0.540 nan 8.270 nan 0.000 0.506 102 R N 0.666 121.197 120.500 0.051 0.000 2.445 102 R HA 0.236 4.549 4.340 -0.045 0.000 0.308 102 R C -0.733 175.621 176.300 0.090 0.000 0.961 102 R CA -0.649 55.489 56.100 0.064 0.000 0.862 102 R CB 1.109 31.451 30.300 0.069 0.000 1.144 102 R HN -0.086 nan 8.270 nan 0.000 0.447 103 D N 1.706 122.157 120.400 0.085 0.000 2.472 103 D HA -0.069 4.544 4.640 -0.045 0.000 0.237 103 D C -0.858 175.548 176.300 0.176 0.000 1.141 103 D CA 0.619 54.681 54.000 0.104 0.000 0.875 103 D CB 0.416 41.253 40.800 0.061 0.000 1.192 103 D HN 0.319 nan 8.370 nan 0.000 0.450 104 F N 1.324 121.274 119.950 -0.001 0.000 2.347 104 F HA 0.480 4.981 4.527 -0.043 0.000 0.366 104 F C -0.251 175.547 175.800 -0.004 0.000 1.107 104 F CA -0.884 57.114 58.000 -0.004 0.000 1.058 104 F CB 0.720 39.714 39.000 -0.010 0.000 1.236 104 F HN 0.304 nan 8.300 nan 0.000 0.456 105 A N 7.604 130.164 122.820 -0.433 0.000 2.328 105 A HA 0.638 4.931 4.320 -0.045 0.000 0.284 105 A C -0.720 176.459 177.584 -0.675 0.000 1.160 105 A CA -0.416 51.381 52.037 -0.401 0.000 0.818 105 A CB 0.306 19.173 19.000 -0.222 0.000 1.087 105 A HN 0.798 nan 8.150 nan 0.000 0.504 106 I N 3.026 123.332 120.570 -0.439 0.000 2.406 106 I HA 0.308 4.451 4.170 -0.045 0.000 0.290 106 I C -0.335 175.682 176.117 -0.167 0.000 0.999 106 I CA -0.771 60.324 61.300 -0.342 0.000 1.124 106 I CB 1.915 39.774 38.000 -0.234 0.000 1.289 106 I HN 0.481 nan 8.210 nan 0.000 0.441 107 K N 5.270 125.598 120.400 -0.120 0.000 2.118 107 K HA 0.337 4.630 4.320 -0.045 0.000 0.254 107 K C -0.176 176.414 176.600 -0.017 0.000 0.961 107 K CA -0.955 55.297 56.287 -0.058 0.000 0.876 107 K CB 1.258 33.731 32.500 -0.045 0.000 1.077 107 K HN 0.376 nan 8.250 nan 0.000 0.440 108 K N 0.790 121.189 120.400 -0.002 0.000 2.504 108 K HA -0.106 4.187 4.320 -0.045 0.000 0.278 108 K C 0.620 177.246 176.600 0.043 0.000 1.025 108 K CA 1.681 57.980 56.287 0.021 0.000 1.093 108 K CB -0.203 32.303 32.500 0.010 0.000 0.873 108 K HN 0.813 nan 8.250 nan 0.000 0.483 109 G N 3.557 112.412 108.800 0.091 0.000 2.195 109 G HA2 -0.211 3.722 3.960 -0.045 0.000 0.246 109 G HA3 -0.211 3.722 3.960 -0.045 0.000 0.246 109 G C -0.258 174.791 174.900 0.247 0.000 0.984 109 G CA 0.280 45.472 45.100 0.154 0.000 0.633 109 G HN 0.705 nan 8.290 nan 0.000 0.525 110 D N 0.749 121.231 120.400 0.136 0.000 2.382 110 D HA 0.423 5.036 4.640 -0.045 0.000 0.245 110 D C 1.079 177.403 176.300 0.039 0.000 1.120 110 D CA -0.034 54.016 54.000 0.084 0.000 0.890 110 D CB 0.488 41.295 40.800 0.013 0.000 1.201 110 D HN 0.374 nan 8.370 nan 0.000 0.433 111 R N 0.778 121.217 120.500 -0.101 0.000 2.389 111 R HA 0.211 4.524 4.340 -0.045 0.000 0.295 111 R C 0.977 177.227 176.300 -0.083 0.000 1.075 111 R CA -0.262 55.664 56.100 -0.289 0.000 1.005 111 R CB 0.757 30.848 30.300 -0.347 0.000 0.987 111 R HN 0.317 nan 8.270 nan 0.000 0.452 112 V N -1.158 118.716 119.914 -0.066 0.000 3.502 112 V HA 0.622 4.715 4.120 -0.045 0.000 0.288 112 V C 0.267 176.365 176.094 0.008 0.000 1.461 112 V CA 0.460 62.780 62.300 0.032 0.000 1.029 112 V CB 0.228 32.090 31.823 0.066 0.000 0.843 112 V HN 0.743 nan 8.190 nan 0.000 0.438 113 A N 0.810 123.612 122.820 -0.029 0.000 2.490 113 A HA 0.708 5.002 4.320 -0.045 0.000 0.292 113 A C -1.578 175.986 177.584 -0.033 0.000 1.047 113 A CA -0.313 51.713 52.037 -0.018 0.000 0.632 113 A CB 0.968 19.973 19.000 0.008 0.000 1.323 113 A HN 0.680 nan 8.150 nan 0.000 0.448 114 Q N -0.033 119.757 119.800 -0.017 0.000 2.394 114 Q HA 0.776 5.089 4.340 -0.045 0.000 0.273 114 Q C -1.444 174.558 176.000 0.004 0.000 1.089 114 Q CA -0.886 54.909 55.803 -0.014 0.000 0.812 114 Q CB 2.179 30.897 28.738 -0.033 0.000 1.353 114 Q HN 1.089 nan 8.270 nan 0.000 0.438 115 L N 2.923 124.158 121.223 0.020 0.000 2.264 115 L HA 0.552 4.865 4.340 -0.045 0.000 0.289 115 L C -1.467 175.423 176.870 0.033 0.000 1.044 115 L CA -0.359 54.474 54.840 -0.012 0.000 0.807 115 L CB 0.939 42.901 42.059 -0.161 0.000 1.192 115 L HN 0.715 nan 8.230 nan 0.000 0.425 116 I N 6.050 126.600 120.570 -0.034 0.000 2.404 116 I HA 0.265 4.409 4.170 -0.045 0.000 0.293 116 I C -0.481 175.567 176.117 -0.116 0.000 0.992 116 I CA -0.660 60.609 61.300 -0.052 0.000 1.149 116 I CB 1.720 39.675 38.000 -0.074 0.000 1.315 116 I HN 0.492 nan 8.210 nan 0.000 0.446 117 L N 6.466 127.652 121.223 -0.062 0.000 2.375 117 L HA 0.230 4.543 4.340 -0.045 0.000 0.276 117 L C 0.148 176.941 176.870 -0.129 0.000 1.162 117 L CA -0.307 54.478 54.840 -0.093 0.000 0.991 117 L CB -0.326 41.730 42.059 -0.005 0.000 1.315 117 L HN 0.508 nan 8.230 nan 0.000 0.431 118 E N 3.484 123.518 120.200 -0.278 0.000 2.259 118 E HA 0.199 4.522 4.350 -0.045 0.000 0.281 118 E C -0.305 176.252 176.600 -0.072 0.000 1.037 118 E CA -0.225 56.041 56.400 -0.223 0.000 0.854 118 E CB 1.471 30.906 29.700 -0.441 0.000 1.051 118 E HN 0.341 nan 8.360 nan 0.000 0.409 119 K N 3.293 123.699 120.400 0.009 0.000 2.205 119 K HA 0.442 4.735 4.320 -0.045 0.000 0.279 119 K C 0.431 177.092 176.600 0.102 0.000 1.027 119 K CA -0.259 56.059 56.287 0.053 0.000 0.932 119 K CB 0.789 33.310 32.500 0.035 0.000 1.032 119 K HN 0.485 nan 8.250 nan 0.000 0.466 120 I N -1.877 118.764 120.570 0.119 0.000 3.074 120 I HA 0.404 4.548 4.170 -0.045 0.000 0.310 120 I C -0.657 175.506 176.117 0.076 0.000 1.153 120 I CA -1.397 59.977 61.300 0.123 0.000 0.993 120 I CB 1.878 39.986 38.000 0.180 0.000 1.237 120 I HN 0.080 nan 8.210 nan 0.000 0.443 121 V N 3.400 123.347 119.914 0.055 0.000 2.353 121 V HA 0.121 4.214 4.120 -0.045 0.000 0.264 121 V C 0.218 176.331 176.094 0.032 0.000 1.049 121 V CA 0.015 62.338 62.300 0.038 0.000 0.896 121 V CB 0.372 32.212 31.823 0.027 0.000 1.025 121 V HN 0.954 nan 8.190 nan 0.000 0.475 122 D N 2.575 122.996 120.400 0.035 0.000 2.366 122 D HA -0.054 4.559 4.640 -0.045 0.000 0.205 122 D C 0.708 177.019 176.300 0.018 0.000 1.022 122 D CA 0.250 54.266 54.000 0.027 0.000 0.868 122 D CB 0.124 40.948 40.800 0.040 0.000 0.953 122 D HN 0.595 nan 8.370 nan 0.000 0.514 123 D N 0.523 120.934 120.400 0.019 0.000 2.738 123 D HA 0.335 4.948 4.640 -0.045 0.000 0.246 123 D C 0.017 176.324 176.300 0.011 0.000 1.270 123 D CA -0.803 53.206 54.000 0.015 0.000 0.833 123 D CB -0.262 40.548 40.800 0.016 0.000 1.040 123 D HN 0.233 nan 8.370 nan 0.000 0.487 124 A N 0.319 123.145 122.820 0.010 0.000 2.440 124 A HA 0.236 4.529 4.320 -0.045 0.000 0.251 124 A C 0.363 177.951 177.584 0.005 0.000 1.089 124 A CA -0.427 51.615 52.037 0.008 0.000 0.779 124 A CB 0.357 19.361 19.000 0.007 0.000 1.022 124 A HN 0.342 nan 8.150 nan 0.000 0.492 125 Q N 1.938 121.741 119.800 0.005 0.000 2.288 125 Q HA 0.363 4.676 4.340 -0.045 0.000 0.258 125 Q C -0.643 175.358 176.000 0.003 0.000 0.957 125 Q CA -0.206 55.599 55.803 0.004 0.000 0.919 125 Q CB 0.471 29.211 28.738 0.004 0.000 1.185 125 Q HN 0.700 nan 8.270 nan 0.000 0.408 126 I N 4.214 124.785 120.570 0.001 0.000 2.474 126 I HA 0.151 4.294 4.170 -0.045 0.000 0.287 126 I C -0.515 175.602 176.117 0.001 0.000 1.048 126 I CA -0.347 60.953 61.300 0.000 0.000 1.383 126 I CB 1.173 39.173 38.000 -0.001 0.000 1.412 126 I HN 0.378 nan 8.210 nan 0.000 0.531 127 V N 7.210 127.125 119.914 0.001 0.000 2.482 127 V HA 0.246 4.339 4.120 -0.045 0.000 0.295 127 V C -0.066 176.028 176.094 0.000 0.000 1.026 127 V CA -0.735 61.565 62.300 0.001 0.000 0.856 127 V CB 1.902 33.726 31.823 0.001 0.000 1.001 127 V HN 0.371 nan 8.190 nan 0.000 0.424 128 V N 6.033 125.947 119.914 -0.000 0.000 2.461 128 V HA 0.508 4.601 4.120 -0.045 0.000 0.275 128 V C 0.205 176.299 176.094 -0.000 0.000 1.047 128 V CA -0.120 62.180 62.300 -0.000 0.000 0.955 128 V CB 1.458 33.281 31.823 -0.001 0.000 0.988 128 V HN 0.779 nan 8.190 nan 0.000 0.471 129 V N 1.488 121.402 119.914 -0.000 0.000 3.074 129 V HA 0.643 4.736 4.120 -0.045 0.000 0.314 129 V C 0.270 176.363 176.094 -0.000 0.000 1.117 129 V CA -0.657 61.643 62.300 -0.000 0.000 1.014 129 V CB 2.280 34.103 31.823 0.000 0.000 1.057 129 V HN 0.574 nan 8.190 nan 0.000 0.438 130 D N 1.102 121.502 120.400 -0.000 0.000 2.305 130 D HA 0.155 4.768 4.640 -0.045 0.000 0.206 130 D C 0.897 177.196 176.300 -0.001 0.000 0.974 130 D CA 1.523 55.523 54.000 -0.000 0.000 0.871 130 D CB 0.754 41.554 40.800 -0.000 0.000 0.947 130 D HN 0.905 nan 8.370 nan 0.000 0.516 131 S N -1.135 114.564 115.700 -0.000 0.000 2.625 131 S HA 0.579 5.022 4.470 -0.045 0.000 0.271 131 S C -0.580 174.020 174.600 -0.000 0.000 1.161 131 S CA -0.956 57.244 58.200 -0.000 0.000 0.820 131 S CB 1.657 64.856 63.200 -0.000 0.000 1.137 131 S HN -0.055 nan 8.310 nan 0.000 0.470 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 132 L CA 0.000 54.840 54.840 0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502