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 3p48_1_B DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.600 176.600 0.000 0.000 0.988 7 K CA 0.000 56.292 56.287 0.008 0.000 0.838 7 K CB 0.000 32.507 32.500 0.011 0.000 1.064 8 V N 2.947 122.858 119.914 -0.006 0.000 2.495 8 V HA 0.428 4.546 4.120 -0.002 0.000 0.298 8 V C -0.933 175.141 176.094 -0.035 0.000 1.031 8 V CA -0.911 61.380 62.300 -0.016 0.000 0.871 8 V CB 1.678 33.498 31.823 -0.005 0.000 0.988 8 V HN 0.582 nan 8.190 nan 0.000 0.432 9 L N 6.006 127.184 121.223 -0.075 0.000 2.276 9 L HA 0.524 4.863 4.340 -0.002 0.000 0.286 9 L C -0.031 176.799 176.870 -0.066 0.000 1.024 9 L CA -0.054 54.717 54.840 -0.115 0.000 0.826 9 L CB 0.688 42.573 42.059 -0.290 0.000 1.211 9 L HN 0.542 nan 8.230 nan 0.000 0.422 10 K N 6.427 126.826 120.400 -0.001 0.000 2.234 10 K HA 0.518 4.837 4.320 -0.002 0.000 0.282 10 K C -0.909 175.729 176.600 0.064 0.000 1.039 10 K CA -0.544 55.756 56.287 0.022 0.000 0.928 10 K CB 1.440 33.959 32.500 0.031 0.000 1.039 10 K HN 0.471 nan 8.250 nan 0.000 0.470 11 I N 2.685 123.283 120.570 0.047 0.000 2.465 11 I HA 0.192 4.361 4.170 -0.002 0.000 0.291 11 I C -0.283 175.865 176.117 0.052 0.000 1.014 11 I CA -0.544 60.805 61.300 0.082 0.000 1.093 11 I CB 1.712 39.739 38.000 0.045 0.000 1.267 11 I HN 0.664 nan 8.210 nan 0.000 0.431 12 Q N 6.483 126.316 119.800 0.055 0.000 2.333 12 Q HA 0.574 4.912 4.340 -0.002 0.000 0.265 12 Q C -1.766 174.248 176.000 0.023 0.000 0.989 12 Q CA -0.648 55.166 55.803 0.020 0.000 0.842 12 Q CB 1.788 30.523 28.738 -0.006 0.000 1.262 12 Q HN 0.598 nan 8.270 nan 0.000 0.451 13 L N 4.759 125.990 121.223 0.014 0.000 2.264 13 L HA 0.434 4.772 4.340 -0.002 0.000 0.289 13 L C 1.017 177.888 176.870 0.001 0.000 1.044 13 L CA -0.301 54.547 54.840 0.012 0.000 0.807 13 L CB 1.008 43.069 42.059 0.004 0.000 1.192 13 L HN 0.684 nan 8.230 nan 0.000 0.425 14 R N 1.078 121.579 120.500 0.002 0.000 2.300 14 R HA 0.108 4.447 4.340 -0.002 0.000 0.199 14 R C 0.226 176.523 176.300 -0.005 0.000 0.920 14 R CA 0.172 56.268 56.100 -0.007 0.000 1.046 14 R CB 0.508 30.802 30.300 -0.010 0.000 0.984 14 R HN 0.768 nan 8.270 nan 0.000 0.493 15 S N -2.554 113.145 115.700 -0.002 0.000 2.588 15 S HA 0.430 4.899 4.470 -0.002 0.000 0.269 15 S C 0.096 174.692 174.600 -0.005 0.000 1.157 15 S CA -0.465 57.733 58.200 -0.003 0.000 0.824 15 S CB 1.591 64.791 63.200 -0.001 0.000 1.126 15 S HN -0.026 nan 8.310 nan 0.000 0.464 16 A N 1.131 123.946 122.820 -0.008 0.000 2.168 16 A HA 0.218 4.537 4.320 -0.002 0.000 0.215 16 A C 1.785 179.360 177.584 -0.014 0.000 1.152 16 A CA 1.324 53.354 52.037 -0.012 0.000 0.716 16 A CB -0.991 18.002 19.000 -0.012 0.000 0.794 16 A HN 0.884 nan 8.150 nan 0.000 0.465 17 S N -0.112 115.583 115.700 -0.007 0.000 2.527 17 S HA 0.354 4.823 4.470 -0.002 0.000 0.222 17 S C 1.084 175.683 174.600 -0.003 0.000 0.985 17 S CA 0.311 58.508 58.200 -0.005 0.000 0.921 17 S CB -0.255 62.947 63.200 0.003 0.000 0.772 17 S HN 0.724 nan 8.310 nan 0.000 0.529 18 A N 1.652 124.471 122.820 -0.002 0.000 2.386 18 A HA 0.519 4.838 4.320 -0.002 0.000 0.248 18 A C 0.288 177.849 177.584 -0.040 0.000 1.082 18 A CA 0.079 52.119 52.037 0.005 0.000 0.789 18 A CB 0.240 19.251 19.000 0.018 0.000 1.025 18 A HN 0.213 nan 8.150 nan 0.000 0.490 19 T N 1.316 115.835 114.554 -0.059 0.000 2.824 19 T HA 0.429 4.777 4.350 -0.002 0.000 0.282 19 T C -0.221 174.415 174.700 -0.107 0.000 0.993 19 T CA -0.421 61.554 62.100 -0.208 0.000 0.967 19 T CB 1.336 69.824 68.868 -0.633 0.000 0.960 19 T HN 0.472 nan 8.240 nan 0.000 0.441 20 V N 5.765 125.621 119.914 -0.096 0.000 2.599 20 V HA 0.132 4.250 4.120 -0.002 0.000 0.300 20 V C -1.899 174.233 176.094 0.064 0.000 1.034 20 V CA -1.263 61.033 62.300 -0.007 0.000 1.115 20 V CB -0.012 31.802 31.823 -0.014 0.000 0.934 20 V HN 0.725 nan 8.190 nan 0.000 0.485 21 P HA 0.161 nan 4.420 nan 0.000 0.266 21 P C -0.265 177.208 177.300 0.288 0.000 1.195 21 P CA 0.240 63.499 63.100 0.265 0.000 0.768 21 P CB 0.325 32.098 31.700 0.122 0.000 0.838 22 T N -0.666 114.103 114.554 0.359 0.000 2.912 22 T HA 0.445 4.793 4.350 -0.002 0.000 0.299 22 T C -0.480 174.300 174.700 0.133 0.000 1.052 22 T CA -1.228 61.028 62.100 0.261 0.000 0.996 22 T CB 1.194 70.219 68.868 0.261 0.000 1.070 22 T HN 0.096 nan 8.240 nan 0.000 0.465 23 K N 1.272 121.677 120.400 0.009 0.000 2.382 23 K HA 0.353 4.672 4.320 -0.002 0.000 0.275 23 K C 1.552 178.118 176.600 -0.056 0.000 1.009 23 K CA -0.058 56.147 56.287 -0.137 0.000 0.970 23 K CB 0.538 32.892 32.500 -0.243 0.000 0.934 23 K HN 0.863 nan 8.250 nan 0.000 0.479 24 G N 1.007 109.764 108.800 -0.071 0.000 2.484 24 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.218 24 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.218 24 G C 0.291 175.169 174.900 -0.036 0.000 1.130 24 G CA 0.694 45.769 45.100 -0.041 0.000 0.784 24 G HN 0.636 nan 8.290 nan 0.000 0.543 25 S N -2.948 112.717 115.700 -0.057 0.000 2.643 25 S HA 0.621 5.090 4.470 -0.002 0.000 0.270 25 S C 0.860 175.422 174.600 -0.064 0.000 1.166 25 S CA 0.307 58.479 58.200 -0.047 0.000 0.815 25 S CB 1.103 64.278 63.200 -0.041 0.000 1.139 25 S HN 0.607 nan 8.310 nan 0.000 0.472 26 A N 0.852 123.644 122.820 -0.047 0.000 2.019 26 A HA 0.125 4.443 4.320 -0.002 0.000 0.219 26 A C 1.773 179.318 177.584 -0.065 0.000 1.164 26 A CA 1.988 53.996 52.037 -0.048 0.000 0.644 26 A CB -1.226 17.757 19.000 -0.029 0.000 0.805 26 A HN 1.628 nan 8.150 nan 0.000 0.449 27 T N -3.298 111.217 114.554 -0.065 0.000 3.228 27 T HA 0.637 4.986 4.350 -0.002 0.000 0.278 27 T C 0.464 175.111 174.700 -0.088 0.000 1.014 27 T CA 0.271 62.330 62.100 -0.069 0.000 0.904 27 T CB -0.242 68.598 68.868 -0.046 0.000 1.110 27 T HN 0.589 nan 8.240 nan 0.000 0.541 28 A N 0.843 123.593 122.820 -0.116 0.000 2.483 28 A HA 0.714 5.033 4.320 -0.002 0.000 0.238 28 A C 1.811 179.294 177.584 -0.169 0.000 1.070 28 A CA 0.108 52.065 52.037 -0.134 0.000 0.770 28 A CB -0.146 18.762 19.000 -0.153 0.000 1.008 28 A HN 0.707 nan 8.150 nan 0.000 0.497 29 A N 1.914 124.655 122.820 -0.131 0.000 2.014 29 A HA 0.410 4.729 4.320 -0.002 0.000 0.218 29 A C 1.230 178.716 177.584 -0.162 0.000 1.163 29 A CA 1.477 53.443 52.037 -0.118 0.000 0.652 29 A CB -0.474 18.482 19.000 -0.072 0.000 0.808 29 A HN 1.631 nan 8.150 nan 0.000 0.449 30 G N -2.349 106.335 108.800 -0.195 0.000 2.533 30 G HA2 0.532 4.490 3.960 -0.002 0.000 0.304 30 G HA3 0.532 4.490 3.960 -0.002 0.000 0.304 30 G C -1.309 173.425 174.900 -0.276 0.000 1.263 30 G CA -0.633 44.373 45.100 -0.158 0.000 0.964 30 G HN 0.122 nan 8.290 nan 0.000 0.479 31 Y N 1.016 121.272 120.300 -0.073 0.000 2.367 31 Y HA 0.240 4.790 4.550 -0.001 0.000 0.342 31 Y C 0.231 176.098 175.900 -0.056 0.000 0.979 31 Y CA -0.773 57.292 58.100 -0.059 0.000 1.161 31 Y CB 1.117 39.524 38.460 -0.089 0.000 1.155 31 Y HN 0.310 nan 8.280 nan 0.000 0.503 32 D N 3.837 124.260 120.400 0.038 0.000 2.455 32 D HA 0.162 4.801 4.640 -0.002 0.000 0.241 32 D C -0.152 176.119 176.300 -0.048 0.000 1.138 32 D CA 0.492 54.449 54.000 -0.072 0.000 0.877 32 D CB 0.977 41.650 40.800 -0.210 0.000 1.187 32 D HN 0.413 nan 8.370 nan 0.000 0.451 33 I N 2.237 122.762 120.570 -0.075 0.000 2.377 33 I HA 0.210 4.379 4.170 -0.002 0.000 0.293 33 I C -0.478 175.605 176.117 -0.056 0.000 0.987 33 I CA -0.828 60.499 61.300 0.045 0.000 1.185 33 I CB 0.845 38.901 38.000 0.093 0.000 1.341 33 I HN 0.175 nan 8.210 nan 0.000 0.455 34 Y N 4.071 124.410 120.300 0.065 0.000 2.341 34 Y HA 0.582 5.131 4.550 -0.002 0.000 0.337 34 Y C 0.684 176.612 175.900 0.047 0.000 1.014 34 Y CA -0.878 57.253 58.100 0.051 0.000 1.111 34 Y CB 1.622 40.108 38.460 0.042 0.000 1.194 34 Y HN 0.614 nan 8.280 nan 0.000 0.462 35 A N 1.375 124.293 122.820 0.163 0.000 2.498 35 A HA 0.250 4.568 4.320 -0.002 0.000 0.239 35 A C 0.946 178.595 177.584 0.110 0.000 1.068 35 A CA 0.327 52.428 52.037 0.106 0.000 0.766 35 A CB 0.029 19.062 19.000 0.056 0.000 1.003 35 A HN 0.918 nan 8.150 nan 0.000 0.497 36 S N 0.818 116.563 115.700 0.075 0.000 2.523 36 S HA 0.246 4.715 4.470 -0.002 0.000 0.217 36 S C 0.372 174.989 174.600 0.029 0.000 0.996 36 S CA -0.059 58.172 58.200 0.053 0.000 0.921 36 S CB 0.049 63.277 63.200 0.046 0.000 0.829 36 S HN 0.764 nan 8.310 nan 0.000 0.495 37 Q N 1.011 120.825 119.800 0.023 0.000 2.340 37 Q HA 0.383 4.721 4.340 -0.002 0.000 0.276 37 Q C -1.922 174.075 176.000 -0.005 0.000 1.048 37 Q CA -0.940 54.867 55.803 0.007 0.000 0.832 37 Q CB 1.436 30.177 28.738 0.004 0.000 1.373 37 Q HN 0.136 nan 8.270 nan 0.000 0.409 38 D N 1.711 122.101 120.400 -0.017 0.000 2.423 38 D HA 0.337 4.976 4.640 -0.002 0.000 0.238 38 D C -0.403 175.874 176.300 -0.039 0.000 1.142 38 D CA 0.626 54.604 54.000 -0.036 0.000 0.884 38 D CB 0.854 41.632 40.800 -0.038 0.000 1.199 38 D HN 0.406 nan 8.370 nan 0.000 0.438 39 I N -0.483 120.051 120.570 -0.061 0.000 2.882 39 I HA 0.169 4.338 4.170 -0.002 0.000 0.298 39 I C -1.375 174.694 176.117 -0.080 0.000 1.462 39 I CA -0.384 60.885 61.300 -0.053 0.000 1.000 39 I CB 2.251 40.230 38.000 -0.034 0.000 1.340 39 I HN 0.132 nan 8.210 nan 0.000 0.462 40 T N 6.546 121.068 114.554 -0.055 0.000 2.792 40 T HA 0.536 4.885 4.350 -0.002 0.000 0.280 40 T C -0.421 174.275 174.700 -0.007 0.000 0.990 40 T CA -0.368 61.700 62.100 -0.053 0.000 0.960 40 T CB 1.119 69.965 68.868 -0.036 0.000 0.939 40 T HN 0.204 nan 8.240 nan 0.000 0.439 41 I N 6.342 126.935 120.570 0.039 0.000 2.312 41 I HA 0.288 4.457 4.170 -0.002 0.000 0.291 41 I C -2.032 174.132 176.117 0.079 0.000 1.031 41 I CA -3.386 57.959 61.300 0.075 0.000 1.293 41 I CB 0.515 38.607 38.000 0.153 0.000 1.403 41 I HN 0.289 nan 8.210 nan 0.000 0.484 42 P HA 0.121 nan 4.420 nan 0.000 0.275 42 P C -0.270 177.064 177.300 0.056 0.000 1.228 42 P CA -0.414 62.714 63.100 0.046 0.000 0.786 42 P CB 0.780 32.499 31.700 0.031 0.000 0.927 43 A N 4.797 127.652 122.820 0.058 0.000 2.584 43 A HA 0.064 4.383 4.320 -0.002 0.000 0.239 43 A C 1.199 178.818 177.584 0.058 0.000 1.043 43 A CA 0.325 52.397 52.037 0.057 0.000 0.756 43 A CB -0.915 18.115 19.000 0.050 0.000 0.963 43 A HN 0.681 nan 8.150 nan 0.000 0.511 44 M N -0.134 119.507 119.600 0.068 0.000 2.503 44 M HA -0.199 4.280 4.480 -0.002 0.000 0.199 44 M C 0.560 176.918 176.300 0.097 0.000 0.466 44 M CA 1.448 56.802 55.300 0.090 0.000 0.510 44 M CB -2.555 30.091 32.600 0.076 0.000 1.858 44 M HN 1.299 nan 8.290 nan 0.000 0.799 45 G N -0.301 108.550 108.800 0.085 0.000 3.085 45 G HA2 0.807 4.766 3.960 -0.002 0.000 0.264 45 G HA3 0.807 4.766 3.960 -0.002 0.000 0.264 45 G C -0.744 174.193 174.900 0.061 0.000 1.206 45 G CA 0.167 45.318 45.100 0.084 0.000 0.809 45 G HN 0.504 nan 8.290 nan 0.000 0.592 46 Q N -1.857 117.938 119.800 -0.007 0.000 2.590 46 Q HA 0.705 5.043 4.340 -0.002 0.000 0.295 46 Q C -0.757 175.177 176.000 -0.111 0.000 0.973 46 Q CA -0.965 54.759 55.803 -0.131 0.000 0.768 46 Q CB 1.946 30.499 28.738 -0.309 0.000 1.479 46 Q HN 1.379 nan 8.270 nan 0.000 0.419 47 G N 0.180 108.890 108.800 -0.149 0.000 2.608 47 G HA2 0.567 4.526 3.960 -0.002 0.000 0.291 47 G HA3 0.567 4.526 3.960 -0.002 0.000 0.291 47 G C -1.971 172.867 174.900 -0.103 0.000 1.425 47 G CA -0.937 44.108 45.100 -0.091 0.000 0.787 47 G HN 0.589 nan 8.290 nan 0.000 0.484 48 M N 1.545 121.106 119.600 -0.064 0.000 2.142 48 M HA 0.563 5.042 4.480 -0.002 0.000 0.299 48 M C -1.253 175.034 176.300 -0.021 0.000 0.960 48 M CA -0.683 54.586 55.300 -0.051 0.000 0.920 48 M CB 1.734 34.305 32.600 -0.048 0.000 1.541 48 M HN 0.265 nan 8.290 nan 0.000 0.429 49 V N 3.683 123.594 119.914 -0.006 0.000 2.432 49 V HA 0.362 4.481 4.120 -0.002 0.000 0.275 49 V C 0.269 176.378 176.094 0.024 0.000 1.043 49 V CA -0.525 61.782 62.300 0.012 0.000 0.925 49 V CB 1.381 33.222 31.823 0.029 0.000 0.985 49 V HN 0.918 nan 8.190 nan 0.000 0.466 50 S N 2.999 118.713 115.700 0.023 0.000 2.565 50 S HA 0.267 4.736 4.470 -0.002 0.000 0.276 50 S C 1.166 175.798 174.600 0.052 0.000 1.326 50 S CA 0.103 58.323 58.200 0.033 0.000 1.045 50 S CB 1.242 64.456 63.200 0.023 0.000 0.918 50 S HN 1.027 nan 8.310 nan 0.000 0.505 51 T N -2.115 112.477 114.554 0.064 0.000 2.959 51 T HA 0.183 4.531 4.350 -0.002 0.000 0.254 51 T C 0.050 174.795 174.700 0.074 0.000 1.003 51 T CA -0.114 62.040 62.100 0.090 0.000 0.950 51 T CB -0.123 68.820 68.868 0.125 0.000 1.090 51 T HN 0.581 nan 8.240 nan 0.000 0.503 52 D N 1.886 122.317 120.400 0.051 0.000 2.811 52 D HA -0.134 4.504 4.640 -0.002 0.000 0.231 52 D C 0.158 176.482 176.300 0.040 0.000 1.157 52 D CA 1.153 55.173 54.000 0.034 0.000 0.716 52 D CB -1.448 39.367 40.800 0.024 0.000 1.077 52 D HN 0.809 nan 8.370 nan 0.000 0.428 53 I N -3.945 116.661 120.570 0.061 0.000 2.892 53 I HA 0.665 4.833 4.170 -0.002 0.000 0.306 53 I C -0.305 175.827 176.117 0.026 0.000 1.078 53 I CA -0.704 60.640 61.300 0.074 0.000 1.032 53 I CB 2.531 40.626 38.000 0.157 0.000 1.229 53 I HN -0.227 nan 8.210 nan 0.000 0.435 54 S N 2.791 118.492 115.700 0.001 0.000 2.599 54 S HA 0.871 5.340 4.470 -0.002 0.000 0.294 54 S C -0.947 173.647 174.600 -0.010 0.000 1.094 54 S CA -0.562 57.558 58.200 -0.132 0.000 0.931 54 S CB 1.849 64.950 63.200 -0.165 0.000 1.093 54 S HN 0.684 nan 8.310 nan 0.000 0.488 55 F N -1.461 118.497 119.950 0.013 0.000 2.668 55 F HA 0.754 5.280 4.527 -0.002 0.000 0.309 55 F C -0.858 174.949 175.800 0.012 0.000 1.117 55 F CA -0.874 57.126 58.000 -0.000 0.000 0.951 55 F CB 1.333 40.326 39.000 -0.011 0.000 1.323 55 F HN 0.321 nan 8.300 nan 0.000 0.451 56 T N 2.793 117.512 114.554 0.275 0.000 2.833 56 T HA 0.522 4.870 4.350 -0.002 0.000 0.297 56 T C -0.146 174.666 174.700 0.187 0.000 1.015 56 T CA -0.682 61.531 62.100 0.188 0.000 0.963 56 T CB 1.008 69.928 68.868 0.087 0.000 0.955 56 T HN 0.791 nan 8.240 nan 0.000 0.449 57 V N 2.582 122.629 119.914 0.222 0.000 3.185 57 V HA 0.501 4.620 4.120 -0.002 0.000 0.305 57 V C -2.509 173.621 176.094 0.060 0.000 1.090 57 V CA -2.379 59.984 62.300 0.105 0.000 1.107 57 V CB -0.325 31.569 31.823 0.118 0.000 1.061 57 V HN 0.474 nan 8.190 nan 0.000 0.480 58 P HA 0.104 nan 4.420 nan 0.000 0.267 58 P C -0.192 177.131 177.300 0.039 0.000 1.201 58 P CA -0.042 63.070 63.100 0.020 0.000 0.775 58 P CB 0.227 31.930 31.700 0.006 0.000 0.854 59 V N 2.455 122.390 119.914 0.036 0.000 2.763 59 V HA 0.239 4.357 4.120 -0.002 0.000 0.306 59 V C 1.670 177.789 176.094 0.042 0.000 1.059 59 V CA 2.027 64.352 62.300 0.041 0.000 1.138 59 V CB -0.292 31.550 31.823 0.032 0.000 0.940 59 V HN 1.036 nan 8.190 nan 0.000 0.489 60 G N 3.359 112.191 108.800 0.053 0.000 2.176 60 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.253 60 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.253 60 G C 0.249 175.192 174.900 0.072 0.000 0.979 60 G CA 0.449 45.583 45.100 0.056 0.000 0.641 60 G HN 1.314 nan 8.290 nan 0.000 0.530 61 T N -1.979 112.625 114.554 0.083 0.000 2.887 61 T HA 0.780 5.129 4.350 -0.002 0.000 0.292 61 T C -0.423 174.385 174.700 0.181 0.000 1.087 61 T CA -0.257 61.896 62.100 0.089 0.000 1.009 61 T CB 2.584 71.460 68.868 0.012 0.000 1.203 61 T HN 1.525 nan 8.240 nan 0.000 0.518 62 Y N -1.069 119.267 120.300 0.060 0.000 2.633 62 Y HA 0.838 5.386 4.550 -0.002 0.000 0.339 62 Y C -0.073 175.887 175.900 0.099 0.000 1.045 62 Y CA -1.667 56.483 58.100 0.082 0.000 1.098 62 Y CB 0.914 39.415 38.460 0.067 0.000 1.296 62 Y HN 0.969 nan 8.280 nan 0.000 0.494 63 G N 2.232 111.112 108.800 0.134 0.000 2.327 63 G HA2 0.436 4.394 3.960 -0.002 0.000 0.302 63 G HA3 0.436 4.394 3.960 -0.002 0.000 0.302 63 G C -1.110 173.827 174.900 0.062 0.000 1.113 63 G CA -0.997 44.142 45.100 0.066 0.000 0.921 63 G HN 0.804 nan 8.290 nan 0.000 0.425 64 R N 3.268 123.671 120.500 -0.162 0.000 2.265 64 R HA 0.306 4.645 4.340 -0.002 0.000 0.319 64 R C -0.202 176.143 176.300 0.075 0.000 1.006 64 R CA -0.869 55.254 56.100 0.037 0.000 0.880 64 R CB 0.630 30.901 30.300 -0.048 0.000 1.077 64 R HN 0.260 nan 8.270 nan 0.000 0.454 65 I N 4.495 125.144 120.570 0.132 0.000 2.294 65 I HA 0.207 4.376 4.170 -0.002 0.000 0.295 65 I C 0.430 176.597 176.117 0.084 0.000 1.098 65 I CA 0.002 61.367 61.300 0.108 0.000 1.277 65 I CB 0.138 38.209 38.000 0.118 0.000 1.434 65 I HN 0.635 nan 8.210 nan 0.000 0.498 66 A N 10.044 132.899 122.820 0.058 0.000 2.311 66 A HA 0.911 5.230 4.320 -0.002 0.000 0.334 66 A C -2.512 175.092 177.584 0.034 0.000 1.139 66 A CA -1.460 50.605 52.037 0.046 0.000 0.830 66 A CB 1.081 20.097 19.000 0.026 0.000 1.234 66 A HN 0.417 nan 8.150 nan 0.000 0.483 67 P HA 0.324 nan 4.420 nan 0.000 0.277 67 P C -0.828 176.472 177.300 -0.000 0.000 1.240 67 P CA -0.337 62.774 63.100 0.018 0.000 0.798 67 P CB 0.692 32.407 31.700 0.024 0.000 0.979 68 R N 0.664 121.157 120.500 -0.012 0.000 2.441 68 R HA 0.178 4.516 4.340 -0.002 0.000 0.284 68 R C 1.691 177.975 176.300 -0.026 0.000 1.070 68 R CA -0.117 55.970 56.100 -0.022 0.000 1.047 68 R CB 0.436 30.720 30.300 -0.027 0.000 1.016 68 R HN 0.549 nan 8.270 nan 0.000 0.477 69 S N 1.529 117.214 115.700 -0.024 0.000 2.387 69 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 69 S C 1.949 176.531 174.600 -0.030 0.000 1.026 69 S CA 0.891 59.078 58.200 -0.023 0.000 0.972 69 S CB -0.200 62.989 63.200 -0.019 0.000 0.814 69 S HN 0.788 nan 8.310 nan 0.000 0.477 70 G N 2.166 110.948 108.800 -0.029 0.000 2.418 70 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.217 70 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.217 70 G C 1.466 176.335 174.900 -0.052 0.000 1.158 70 G CA 0.926 46.009 45.100 -0.028 0.000 0.771 70 G HN 0.522 nan 8.290 nan 0.000 0.545 71 L N 0.584 121.762 121.223 -0.075 0.000 2.201 71 L HA 0.038 4.377 4.340 -0.002 0.000 0.212 71 L C 3.333 180.091 176.870 -0.187 0.000 1.105 71 L CA 0.676 55.414 54.840 -0.170 0.000 0.775 71 L CB -0.405 41.536 42.059 -0.196 0.000 0.913 71 L HN 0.306 nan 8.230 nan 0.000 0.440 72 A N 0.056 122.815 122.820 -0.103 0.000 1.877 72 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 72 A C 2.331 179.880 177.584 -0.059 0.000 1.186 72 A CA 1.789 53.785 52.037 -0.068 0.000 0.620 72 A CB -0.705 18.277 19.000 -0.029 0.000 0.822 72 A HN 0.166 nan 8.150 nan 0.000 0.443 73 V N -0.080 119.805 119.914 -0.049 0.000 2.346 73 V HA -0.177 3.941 4.120 -0.002 0.000 0.244 73 V C 2.389 178.459 176.094 -0.040 0.000 1.037 73 V CA 2.185 64.465 62.300 -0.034 0.000 1.029 73 V CB -0.565 31.243 31.823 -0.024 0.000 0.663 73 V HN 0.510 nan 8.190 nan 0.000 0.454 74 K N 0.122 120.491 120.400 -0.053 0.000 2.167 74 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 74 K C 1.187 177.747 176.600 -0.066 0.000 1.052 74 K CA 1.056 57.318 56.287 -0.041 0.000 0.956 74 K CB 0.007 32.493 32.500 -0.023 0.000 0.735 74 K HN 0.436 nan 8.250 nan 0.000 0.451 75 N N -1.002 117.608 118.700 -0.150 0.000 2.143 75 N HA 0.047 4.786 4.740 -0.002 0.000 0.222 75 N C 0.397 175.778 175.510 -0.214 0.000 1.264 75 N CA 0.669 53.580 53.050 -0.232 0.000 0.897 75 N CB 1.887 40.007 38.487 -0.612 0.000 1.092 75 N HN 0.243 nan 8.380 nan 0.000 0.516 76 G N 1.553 110.271 108.800 -0.136 0.000 2.160 76 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.251 76 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.251 76 G C -0.131 174.715 174.900 -0.090 0.000 1.008 76 G CA -0.154 44.912 45.100 -0.056 0.000 0.724 76 G HN 0.204 nan 8.290 nan 0.000 0.514 77 I N 0.234 120.692 120.570 -0.186 0.000 2.365 77 I HA 0.526 4.694 4.170 -0.002 0.000 0.291 77 I C 0.368 176.447 176.117 -0.064 0.000 1.004 77 I CA -0.444 60.739 61.300 -0.194 0.000 1.311 77 I CB 1.517 39.300 38.000 -0.362 0.000 1.401 77 I HN 0.349 nan 8.210 nan 0.000 0.491 78 Q N 4.474 124.266 119.800 -0.014 0.000 2.356 78 Q HA 0.423 4.761 4.340 -0.002 0.000 0.270 78 Q C -0.603 175.478 176.000 0.136 0.000 1.058 78 Q CA -0.640 55.223 55.803 0.099 0.000 0.802 78 Q CB 1.783 30.651 28.738 0.217 0.000 1.303 78 Q HN 0.775 nan 8.270 nan 0.000 0.444 79 T N 0.367 114.994 114.554 0.123 0.000 2.913 79 T HA 0.725 5.073 4.350 -0.002 0.000 0.297 79 T C 0.501 175.336 174.700 0.225 0.000 1.029 79 T CA -0.167 62.005 62.100 0.121 0.000 1.104 79 T CB 1.129 70.048 68.868 0.084 0.000 0.964 79 T HN 0.647 nan 8.240 nan 0.000 0.532 80 G N 0.025 108.926 108.800 0.168 0.000 2.667 80 G HA2 0.701 4.659 3.960 -0.002 0.000 0.310 80 G HA3 0.701 4.659 3.960 -0.002 0.000 0.310 80 G C 0.458 175.432 174.900 0.124 0.000 1.259 80 G CA -0.398 44.867 45.100 0.274 0.000 1.019 80 G HN 1.491 nan 8.290 nan 0.000 0.496 81 A N -0.872 122.028 122.820 0.135 0.000 5.318 81 A HA 0.261 4.580 4.320 -0.002 0.000 0.329 81 A C 2.266 179.892 177.584 0.071 0.000 1.789 81 A CA 3.358 55.435 52.037 0.066 0.000 0.711 81 A CB -1.407 17.598 19.000 0.008 0.000 1.398 81 A HN 2.944 nan 8.150 nan 0.000 0.392 82 G N -4.074 104.756 108.800 0.051 0.000 2.159 82 G HA2 0.136 4.094 3.960 -0.002 0.000 0.227 82 G HA3 0.136 4.094 3.960 -0.002 0.000 0.227 82 G C 0.291 175.279 174.900 0.148 0.000 0.986 82 G CA 0.701 45.858 45.100 0.094 0.000 0.651 82 G HN 1.955 nan 8.290 nan 0.000 0.523 83 V N 1.819 121.791 119.914 0.098 0.000 2.353 83 V HA 0.482 4.600 4.120 -0.002 0.000 0.264 83 V C 0.579 176.730 176.094 0.095 0.000 1.049 83 V CA -0.543 61.838 62.300 0.135 0.000 0.896 83 V CB 1.513 33.301 31.823 -0.059 0.000 1.025 83 V HN 0.254 nan 8.190 nan 0.000 0.475 84 V N 5.317 125.370 119.914 0.232 0.000 2.348 84 V HA 0.279 4.398 4.120 -0.002 0.000 0.270 84 V C 0.326 176.546 176.094 0.211 0.000 1.037 84 V CA -0.765 61.613 62.300 0.130 0.000 0.872 84 V CB 0.954 32.891 31.823 0.190 0.000 1.002 84 V HN 0.773 nan 8.190 nan 0.000 0.464 85 D N 3.547 124.011 120.400 0.106 0.000 2.382 85 D HA 0.059 4.697 4.640 -0.002 0.000 0.240 85 D C 1.144 177.553 176.300 0.180 0.000 1.146 85 D CA -0.240 53.843 54.000 0.138 0.000 0.897 85 D CB 1.498 42.345 40.800 0.079 0.000 1.197 85 D HN 0.443 nan 8.370 nan 0.000 0.432 86 R N 0.966 121.565 120.500 0.165 0.000 2.152 86 R HA -0.158 4.181 4.340 -0.002 0.000 0.232 86 R C 0.859 177.228 176.300 0.115 0.000 1.117 86 R CA 1.454 57.644 56.100 0.149 0.000 0.981 86 R CB 0.111 30.483 30.300 0.122 0.000 0.870 86 R HN 0.431 nan 8.270 nan 0.000 0.451 87 D N -1.332 119.130 120.400 0.104 0.000 2.328 87 D HA -0.132 4.506 4.640 -0.002 0.000 0.221 87 D C -0.294 176.060 176.300 0.089 0.000 1.072 87 D CA -0.270 53.776 54.000 0.075 0.000 0.850 87 D CB -0.401 40.433 40.800 0.057 0.000 0.922 87 D HN 0.207 nan 8.370 nan 0.000 0.516 88 Y N 1.854 122.140 120.300 -0.023 0.000 2.393 88 Y HA 0.323 4.872 4.550 -0.002 0.000 0.338 88 Y C 1.098 176.943 175.900 -0.093 0.000 1.029 88 Y CA -0.066 57.998 58.100 -0.060 0.000 1.239 88 Y CB 1.185 39.596 38.460 -0.082 0.000 1.170 88 Y HN -0.006 nan 8.280 nan 0.000 0.515 89 T N 1.452 115.615 114.554 -0.651 0.000 3.084 89 T HA 0.383 4.731 4.350 -0.002 0.000 0.270 89 T C 0.807 175.091 174.700 -0.694 0.000 1.008 89 T CA 0.089 61.875 62.100 -0.523 0.000 0.900 89 T CB -0.298 68.413 68.868 -0.262 0.000 1.084 89 T HN 0.732 nan 8.240 nan 0.000 0.538 90 G N 0.689 108.685 108.800 -1.341 0.000 2.588 90 G HA2 0.394 4.353 3.960 -0.002 0.000 0.278 90 G HA3 0.394 4.353 3.960 -0.002 0.000 0.278 90 G C -0.560 174.079 174.900 -0.435 0.000 1.307 90 G CA -0.711 43.919 45.100 -0.784 0.000 1.016 90 G HN 0.482 nan 8.290 nan 0.000 0.503 91 E N -1.016 119.119 120.200 -0.108 0.000 2.384 91 E HA 0.191 4.539 4.350 -0.002 0.000 0.266 91 E C -0.439 176.236 176.600 0.125 0.000 1.012 91 E CA -0.383 56.010 56.400 -0.011 0.000 0.901 91 E CB 0.816 30.524 29.700 0.012 0.000 0.967 91 E HN 0.035 nan 8.360 nan 0.000 0.435 92 V N 5.747 125.700 119.914 0.065 0.000 2.432 92 V HA 0.162 4.281 4.120 -0.002 0.000 0.271 92 V C 0.206 176.343 176.094 0.071 0.000 1.046 92 V CA -0.041 62.302 62.300 0.071 0.000 0.945 92 V CB 0.962 32.744 31.823 -0.068 0.000 0.992 92 V HN 0.615 nan 8.190 nan 0.000 0.471 93 K N 3.386 123.815 120.400 0.049 0.000 2.166 93 K HA 0.710 5.029 4.320 -0.002 0.000 0.245 93 K C -1.129 175.490 176.600 0.032 0.000 0.967 93 K CA -0.817 55.493 56.287 0.038 0.000 0.863 93 K CB 2.399 34.910 32.500 0.018 0.000 1.107 93 K HN 0.388 nan 8.250 nan 0.000 0.436 94 V N 2.663 122.597 119.914 0.033 0.000 2.370 94 V HA 0.172 4.290 4.120 -0.002 0.000 0.279 94 V C -0.335 175.751 176.094 -0.013 0.000 1.029 94 V CA -0.873 61.444 62.300 0.029 0.000 0.870 94 V CB 1.463 33.316 31.823 0.051 0.000 0.984 94 V HN 0.441 nan 8.190 nan 0.000 0.451 95 V N 7.267 127.154 119.914 -0.044 0.000 2.432 95 V HA 0.408 4.526 4.120 -0.002 0.000 0.275 95 V C -0.012 175.991 176.094 -0.153 0.000 1.043 95 V CA -0.231 61.992 62.300 -0.129 0.000 0.925 95 V CB 1.240 32.967 31.823 -0.160 0.000 0.985 95 V HN 0.601 nan 8.190 nan 0.000 0.466 96 L N 5.378 126.484 121.223 -0.196 0.000 2.362 96 L HA 0.593 4.931 4.340 -0.002 0.000 0.275 96 L C -0.808 175.879 176.870 -0.304 0.000 0.998 96 L CA -0.350 54.399 54.840 -0.152 0.000 0.820 96 L CB 1.923 43.965 42.059 -0.029 0.000 1.270 96 L HN 0.442 nan 8.230 nan 0.000 0.415 97 F N 1.688 121.557 119.950 -0.135 0.000 2.404 97 F HA 0.304 4.830 4.527 -0.002 0.000 0.339 97 F C 0.617 176.184 175.800 -0.387 0.000 1.105 97 F CA -0.360 57.478 58.000 -0.270 0.000 1.087 97 F CB 1.191 39.940 39.000 -0.419 0.000 1.143 97 F HN 0.408 nan 8.300 nan 0.000 0.491 98 N N 2.191 120.819 118.700 -0.120 0.000 2.511 98 N HA 0.134 4.873 4.740 -0.002 0.000 0.249 98 N C 0.010 175.460 175.510 -0.099 0.000 0.971 98 N CA -0.309 52.670 53.050 -0.118 0.000 0.938 98 N CB 0.190 38.676 38.487 -0.002 0.000 1.131 98 N HN 0.506 nan 8.380 nan 0.000 0.505 99 H N 0.118 119.219 119.070 0.053 0.000 2.526 99 H HA 0.126 4.681 4.556 -0.002 0.000 0.274 99 H C 0.548 175.882 175.328 0.011 0.000 0.999 99 H CA 0.041 56.104 56.048 0.025 0.000 1.157 99 H CB 0.111 29.871 29.762 -0.004 0.000 1.407 99 H HN 0.554 nan 8.280 nan 0.000 0.568 100 S N -0.351 115.403 115.700 0.090 0.000 2.730 100 S HA 0.201 4.670 4.470 -0.002 0.000 0.284 100 S C 0.848 175.481 174.600 0.055 0.000 1.153 100 S CA -0.766 57.468 58.200 0.058 0.000 0.995 100 S CB 2.066 65.283 63.200 0.028 0.000 1.058 100 S HN 0.214 nan 8.310 nan 0.000 0.552 101 Q N -0.133 119.693 119.800 0.044 0.000 2.246 101 Q HA 0.252 4.590 4.340 -0.002 0.000 0.202 101 Q C -0.363 175.663 176.000 0.043 0.000 0.883 101 Q CA 0.005 55.833 55.803 0.042 0.000 0.952 101 Q CB 0.288 29.046 28.738 0.033 0.000 1.078 101 Q HN 0.308 nan 8.270 nan 0.000 0.493 102 R N 1.126 121.656 120.500 0.050 0.000 2.494 102 R HA 0.253 4.592 4.340 -0.002 0.000 0.305 102 R C -0.833 175.518 176.300 0.085 0.000 0.959 102 R CA -0.660 55.476 56.100 0.061 0.000 0.864 102 R CB 1.231 31.570 30.300 0.065 0.000 1.159 102 R HN 0.075 nan 8.270 nan 0.000 0.446 103 D N 1.855 122.304 120.400 0.082 0.000 2.423 103 D HA -0.017 4.622 4.640 -0.002 0.000 0.238 103 D C -0.462 175.942 176.300 0.174 0.000 1.142 103 D CA 0.586 54.646 54.000 0.100 0.000 0.884 103 D CB 0.478 41.314 40.800 0.059 0.000 1.199 103 D HN 0.316 nan 8.370 nan 0.000 0.438 104 F N 1.057 121.006 119.950 -0.002 0.000 2.427 104 F HA 0.497 5.023 4.527 -0.002 0.000 0.348 104 F C -0.412 175.385 175.800 -0.004 0.000 1.125 104 F CA -0.888 57.110 58.000 -0.003 0.000 0.989 104 F CB 0.872 39.868 39.000 -0.007 0.000 1.165 104 F HN 0.309 nan 8.300 nan 0.000 0.442 105 A N 7.747 130.315 122.820 -0.420 0.000 2.301 105 A HA 0.682 5.001 4.320 -0.002 0.000 0.298 105 A C -0.796 176.370 177.584 -0.697 0.000 1.185 105 A CA -0.510 51.276 52.037 -0.419 0.000 0.830 105 A CB 0.406 19.280 19.000 -0.211 0.000 1.112 105 A HN 0.805 nan 8.150 nan 0.000 0.508 106 I N 2.791 123.080 120.570 -0.469 0.000 2.465 106 I HA 0.335 4.504 4.170 -0.002 0.000 0.291 106 I C -0.453 175.557 176.117 -0.178 0.000 1.014 106 I CA -0.871 60.208 61.300 -0.369 0.000 1.093 106 I CB 2.050 39.891 38.000 -0.265 0.000 1.267 106 I HN 0.491 nan 8.210 nan 0.000 0.431 107 K N 5.024 125.351 120.400 -0.122 0.000 2.156 107 K HA 0.344 4.662 4.320 -0.002 0.000 0.254 107 K C -0.447 176.143 176.600 -0.017 0.000 0.950 107 K CA -1.013 55.239 56.287 -0.059 0.000 0.849 107 K CB 1.639 34.112 32.500 -0.044 0.000 1.100 107 K HN 0.457 nan 8.250 nan 0.000 0.434 108 K N 0.387 120.786 120.400 -0.001 0.000 2.511 108 K HA -0.104 4.215 4.320 -0.002 0.000 0.277 108 K C 0.671 177.303 176.600 0.054 0.000 1.025 108 K CA 1.711 58.014 56.287 0.027 0.000 1.112 108 K CB -0.279 32.231 32.500 0.016 0.000 0.859 108 K HN 0.793 nan 8.250 nan 0.000 0.485 109 G N 3.033 111.899 108.800 0.111 0.000 2.194 109 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.236 109 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.236 109 G C -0.454 174.596 174.900 0.251 0.000 0.987 109 G CA 0.147 45.362 45.100 0.192 0.000 0.635 109 G HN 0.734 nan 8.290 nan 0.000 0.520 110 D N 0.766 121.240 120.400 0.124 0.000 2.382 110 D HA 0.412 5.051 4.640 -0.002 0.000 0.245 110 D C 0.972 177.267 176.300 -0.010 0.000 1.120 110 D CA -0.009 54.025 54.000 0.057 0.000 0.890 110 D CB 0.501 41.308 40.800 0.013 0.000 1.201 110 D HN 0.327 nan 8.370 nan 0.000 0.433 111 R N 1.275 121.697 120.500 -0.131 0.000 2.248 111 R HA 0.171 4.510 4.340 -0.002 0.000 0.328 111 R C 0.969 177.215 176.300 -0.090 0.000 1.067 111 R CA -0.282 55.649 56.100 -0.281 0.000 0.924 111 R CB 0.724 30.798 30.300 -0.377 0.000 1.013 111 R HN 0.290 nan 8.270 nan 0.000 0.454 112 V N -0.612 119.273 119.914 -0.049 0.000 3.605 112 V HA 0.551 4.670 4.120 -0.002 0.000 0.284 112 V C 0.454 176.567 176.094 0.031 0.000 1.386 112 V CA 0.492 62.818 62.300 0.045 0.000 1.053 112 V CB 0.148 32.018 31.823 0.079 0.000 0.857 112 V HN 0.695 nan 8.190 nan 0.000 0.436 113 A N 0.702 123.519 122.820 -0.005 0.000 2.511 113 A HA 0.744 5.063 4.320 -0.002 0.000 0.293 113 A C -1.640 175.938 177.584 -0.009 0.000 1.098 113 A CA -0.431 51.611 52.037 0.008 0.000 0.643 113 A CB 1.089 20.112 19.000 0.038 0.000 1.302 113 A HN 0.595 nan 8.150 nan 0.000 0.446 114 Q N 0.124 119.928 119.800 0.007 0.000 2.331 114 Q HA 0.701 5.039 4.340 -0.002 0.000 0.272 114 Q C -1.631 174.385 176.000 0.028 0.000 1.062 114 Q CA -0.845 54.961 55.803 0.005 0.000 0.806 114 Q CB 2.077 30.803 28.738 -0.020 0.000 1.312 114 Q HN 0.951 nan 8.270 nan 0.000 0.431 115 L N 3.418 124.667 121.223 0.043 0.000 2.276 115 L HA 0.532 4.871 4.340 -0.002 0.000 0.286 115 L C -1.355 175.539 176.870 0.040 0.000 1.061 115 L CA -0.243 54.608 54.840 0.017 0.000 0.807 115 L CB 0.815 42.818 42.059 -0.093 0.000 1.177 115 L HN 0.729 nan 8.230 nan 0.000 0.429 116 I N 6.213 126.771 120.570 -0.020 0.000 2.406 116 I HA 0.260 4.428 4.170 -0.002 0.000 0.290 116 I C -0.560 175.488 176.117 -0.116 0.000 0.999 116 I CA -0.637 60.640 61.300 -0.038 0.000 1.124 116 I CB 1.714 39.677 38.000 -0.061 0.000 1.289 116 I HN 0.485 nan 8.210 nan 0.000 0.441 117 L N 6.519 127.702 121.223 -0.066 0.000 2.358 117 L HA 0.255 4.594 4.340 -0.002 0.000 0.274 117 L C 0.180 176.964 176.870 -0.143 0.000 1.136 117 L CA -0.350 54.421 54.840 -0.115 0.000 0.970 117 L CB -0.381 41.655 42.059 -0.039 0.000 1.314 117 L HN 0.506 nan 8.230 nan 0.000 0.427 118 E N 3.347 123.364 120.200 -0.303 0.000 2.290 118 E HA 0.158 4.506 4.350 -0.002 0.000 0.277 118 E C -0.288 176.256 176.600 -0.093 0.000 1.035 118 E CA -0.220 56.034 56.400 -0.244 0.000 0.873 118 E CB 1.339 30.768 29.700 -0.452 0.000 1.029 118 E HN 0.363 nan 8.360 nan 0.000 0.419 119 K N 3.211 123.608 120.400 -0.006 0.000 2.298 119 K HA 0.354 4.673 4.320 -0.002 0.000 0.280 119 K C 0.423 177.081 176.600 0.097 0.000 1.032 119 K CA -0.023 56.291 56.287 0.045 0.000 0.958 119 K CB 0.492 33.010 32.500 0.031 0.000 0.978 119 K HN 0.466 nan 8.250 nan 0.000 0.472 120 I N -2.031 118.609 120.570 0.116 0.000 3.095 120 I HA 0.372 4.540 4.170 -0.002 0.000 0.310 120 I C -0.696 175.469 176.117 0.080 0.000 1.196 120 I CA -1.476 59.898 61.300 0.124 0.000 0.985 120 I CB 1.774 39.885 38.000 0.186 0.000 1.250 120 I HN 0.070 nan 8.210 nan 0.000 0.446 121 V N 3.181 123.131 119.914 0.060 0.000 2.389 121 V HA 0.165 4.284 4.120 -0.002 0.000 0.264 121 V C -0.127 175.990 176.094 0.039 0.000 1.049 121 V CA 0.103 62.428 62.300 0.042 0.000 0.932 121 V CB 0.442 32.283 31.823 0.030 0.000 1.011 121 V HN 0.939 nan 8.190 nan 0.000 0.475 122 D N 2.373 122.797 120.400 0.040 0.000 2.501 122 D HA 0.063 4.702 4.640 -0.002 0.000 0.224 122 D C 0.400 176.715 176.300 0.026 0.000 1.202 122 D CA -0.132 53.890 54.000 0.036 0.000 0.829 122 D CB 0.379 41.209 40.800 0.051 0.000 1.023 122 D HN 0.620 nan 8.370 nan 0.000 0.499 123 D N -0.257 120.157 120.400 0.023 0.000 2.692 123 D HA 0.273 4.912 4.640 -0.002 0.000 0.290 123 D C 0.215 176.523 176.300 0.014 0.000 1.455 123 D CA -0.632 53.379 54.000 0.018 0.000 0.796 123 D CB -0.310 40.502 40.800 0.019 0.000 1.131 123 D HN 0.158 nan 8.370 nan 0.000 0.467 124 A N 0.406 123.234 122.820 0.013 0.000 2.406 124 A HA 0.407 4.726 4.320 -0.002 0.000 0.243 124 A C 0.215 177.803 177.584 0.007 0.000 1.082 124 A CA -0.291 51.752 52.037 0.010 0.000 0.786 124 A CB 0.468 19.473 19.000 0.008 0.000 1.029 124 A HN 0.337 nan 8.150 nan 0.000 0.495 125 Q N 0.788 120.591 119.800 0.006 0.000 2.312 125 Q HA 0.576 4.915 4.340 -0.002 0.000 0.263 125 Q C -1.176 174.826 176.000 0.003 0.000 0.995 125 Q CA -0.537 55.269 55.803 0.005 0.000 0.853 125 Q CB 0.965 29.706 28.738 0.005 0.000 1.300 125 Q HN 0.678 nan 8.270 nan 0.000 0.448 126 I N 4.017 124.588 120.570 0.002 0.000 2.416 126 I HA 0.186 4.354 4.170 -0.002 0.000 0.288 126 I C -0.698 175.420 176.117 0.001 0.000 1.051 126 I CA -0.523 60.777 61.300 0.001 0.000 1.375 126 I CB 1.201 39.201 38.000 -0.000 0.000 1.407 126 I HN 0.431 nan 8.210 nan 0.000 0.516 127 V N 7.615 127.530 119.914 0.001 0.000 2.443 127 V HA 0.241 4.359 4.120 -0.002 0.000 0.293 127 V C -0.006 176.089 176.094 0.001 0.000 1.021 127 V CA -0.699 61.602 62.300 0.001 0.000 0.848 127 V CB 1.959 33.783 31.823 0.002 0.000 0.998 127 V HN 0.372 nan 8.190 nan 0.000 0.424 128 V N 6.327 126.241 119.914 0.000 0.000 2.461 128 V HA 0.486 4.605 4.120 -0.002 0.000 0.275 128 V C 0.177 176.271 176.094 0.000 0.000 1.047 128 V CA -0.204 62.096 62.300 0.000 0.000 0.955 128 V CB 1.391 33.214 31.823 -0.000 0.000 0.988 128 V HN 0.740 nan 8.190 nan 0.000 0.471 129 V N 1.300 121.215 119.914 0.000 0.000 3.001 129 V HA 0.579 4.698 4.120 -0.002 0.000 0.314 129 V C 0.497 176.591 176.094 0.000 0.000 1.099 129 V CA -0.593 61.708 62.300 0.000 0.000 0.989 129 V CB 2.026 33.850 31.823 0.001 0.000 1.040 129 V HN 0.638 nan 8.190 nan 0.000 0.434 130 D N 1.328 121.728 120.400 0.000 0.000 2.194 130 D HA 0.061 4.700 4.640 -0.002 0.000 0.204 130 D C 0.840 177.140 176.300 -0.000 0.000 0.964 130 D CA 1.500 55.500 54.000 -0.000 0.000 0.846 130 D CB 0.330 41.130 40.800 -0.000 0.000 0.962 130 D HN 1.016 nan 8.370 nan 0.000 0.490 131 S N -0.987 114.713 115.700 -0.000 0.000 2.541 131 S HA 0.439 4.908 4.470 -0.002 0.000 0.271 131 S C -0.528 174.072 174.600 0.000 0.000 1.133 131 S CA -1.096 57.103 58.200 -0.000 0.000 0.876 131 S CB 0.738 63.938 63.200 -0.000 0.000 1.105 131 S HN 0.076 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 4.339 4.340 -0.002 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