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 2o4w_1_A DATA FIRST_RESID 13 DATA SEQUENCE LRLKIYKDTE GYYTIGIGHL LTKSPSLNAA KSELDKAIGR NTNGVITKDE DATA SEQUENCE AEKLFNQDVD AAVRGILRNA KLKPVYDSLD AVRRAALINM VFQMGETGVA DATA SEQUENCE GFTNSLRMLQ QKRWDEAAVN LAKSRWYNQT PNRAKRVITT FRTGTWDAYK DATA SEQUENCE NXXXXXXXMD IFEMLRIDE 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 0.000 176.849 176.870 -0.035 0.000 1.165 13 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 13 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 14 R N 1.937 122.415 120.500 -0.037 0.000 2.296 14 R HA 0.669 5.009 4.340 0.001 0.000 0.327 14 R C 0.191 176.558 176.300 0.111 0.000 1.137 14 R CA -0.271 55.822 56.100 -0.011 0.000 1.020 14 R CB 0.795 30.973 30.300 -0.203 0.000 1.110 14 R HN 0.637 nan 8.270 nan 0.000 0.499 15 L N 1.761 123.031 121.223 0.079 0.000 2.607 15 L HA 0.134 4.475 4.340 0.001 0.000 0.228 15 L C 0.959 177.884 176.870 0.091 0.000 1.123 15 L CA 0.200 55.088 54.840 0.081 0.000 0.890 15 L CB -0.159 41.926 42.059 0.044 0.000 1.103 15 L HN 0.472 nan 8.230 nan 0.000 0.468 16 K N 0.760 121.233 120.400 0.122 0.000 2.328 16 K HA 0.603 4.924 4.320 0.001 0.000 0.246 16 K C -0.338 176.374 176.600 0.186 0.000 0.955 16 K CA -0.730 55.627 56.287 0.116 0.000 0.817 16 K CB 1.186 33.736 32.500 0.085 0.000 1.208 16 K HN -0.016 nan 8.250 nan 0.000 0.432 17 I N 2.803 123.445 120.570 0.119 0.000 2.821 17 I HA 0.103 4.273 4.170 0.001 0.000 0.294 17 I C 0.147 176.398 176.117 0.223 0.000 1.210 17 I CA 0.546 61.910 61.300 0.107 0.000 1.430 17 I CB -0.227 37.775 38.000 0.003 0.000 1.356 17 I HN 0.829 nan 8.210 nan 0.000 0.563 18 Y N 4.616 125.009 120.300 0.155 0.000 2.665 18 Y HA 0.706 5.256 4.550 0.001 0.000 0.336 18 Y C -0.935 175.082 175.900 0.195 0.000 1.085 18 Y CA -1.566 56.626 58.100 0.154 0.000 1.096 18 Y CB 0.879 39.398 38.460 0.098 0.000 1.301 18 Y HN 0.252 nan 8.280 nan 0.000 0.493 19 K N 1.673 122.223 120.400 0.250 0.000 2.138 19 K HA 0.232 4.553 4.320 0.001 0.000 0.263 19 K C -0.958 175.752 176.600 0.183 0.000 0.965 19 K CA -0.903 55.430 56.287 0.076 0.000 0.868 19 K CB 1.161 33.646 32.500 -0.025 0.000 1.083 19 K HN 0.821 nan 8.250 nan 0.000 0.443 20 D N 0.038 120.484 120.400 0.077 0.000 2.440 20 D HA -0.046 4.595 4.640 0.001 0.000 0.269 20 D C 1.043 177.386 176.300 0.072 0.000 1.249 20 D CA -0.299 53.793 54.000 0.154 0.000 1.055 20 D CB 0.014 40.895 40.800 0.136 0.000 1.104 20 D HN 0.567 nan 8.370 nan 0.000 0.561 21 T N -3.068 111.533 114.554 0.079 0.000 2.962 21 T HA -0.108 4.242 4.350 0.001 0.000 0.270 21 T C 1.008 175.676 174.700 -0.052 0.000 1.088 21 T CA 0.797 62.914 62.100 0.027 0.000 1.127 21 T CB -0.217 68.684 68.868 0.054 0.000 0.883 21 T HN 0.387 nan 8.240 nan 0.000 0.493 22 E N 0.941 121.068 120.200 -0.122 0.000 2.479 22 E HA 0.252 4.602 4.350 0.001 0.000 0.193 22 E C 1.578 177.823 176.600 -0.592 0.000 1.049 22 E CA 0.504 56.700 56.400 -0.340 0.000 0.870 22 E CB 0.082 29.540 29.700 -0.405 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.178 109.753 108.800 -0.375 0.000 2.141 23 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 23 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 23 G C -0.331 174.349 174.900 -0.367 0.000 0.982 23 G CA -0.101 44.795 45.100 -0.340 0.000 0.662 23 G HN 0.141 nan 8.290 nan 0.000 0.527 24 Y N -0.094 120.105 120.300 -0.168 0.000 2.323 24 Y HA 0.625 5.175 4.550 0.001 0.000 0.331 24 Y C 0.751 176.531 175.900 -0.200 0.000 1.092 24 Y CA -2.049 55.926 58.100 -0.208 0.000 1.150 24 Y CB 0.482 38.880 38.460 -0.103 0.000 1.200 24 Y HN 0.169 nan 8.280 nan 0.000 0.472 25 Y N 1.553 121.913 120.300 0.100 0.000 2.620 25 Y HA 0.258 4.808 4.550 0.000 0.000 0.330 25 Y C 0.694 176.530 175.900 -0.106 0.000 1.186 25 Y CA 0.225 58.312 58.100 -0.022 0.000 1.467 25 Y CB 0.139 38.596 38.460 -0.004 0.000 1.262 25 Y HN 0.494 nan 8.280 nan 0.000 0.550 26 T N 4.521 119.013 114.554 -0.103 0.000 2.868 26 T HA 0.677 5.027 4.350 0.001 0.000 0.306 26 T C -1.314 173.103 174.700 -0.471 0.000 1.224 26 T CA -0.696 61.200 62.100 -0.340 0.000 1.012 26 T CB 1.988 70.521 68.868 -0.559 0.000 1.221 26 T HN 0.516 nan 8.240 nan 0.000 0.499 27 I N 0.136 120.603 120.570 -0.172 0.000 3.006 27 I HA 0.609 4.779 4.170 0.001 0.000 0.306 27 I C 0.545 176.817 176.117 0.259 0.000 1.250 27 I CA 0.345 61.686 61.300 0.068 0.000 0.996 27 I CB 1.660 39.718 38.000 0.096 0.000 1.261 27 I HN 0.945 nan 8.210 nan 0.000 0.442 28 G N 4.984 113.981 108.800 0.329 0.000 2.550 28 G HA2 -0.279 3.682 3.960 0.001 0.000 0.277 28 G HA3 -0.279 3.682 3.960 0.001 0.000 0.277 28 G C -0.046 175.010 174.900 0.260 0.000 1.190 28 G CA 0.209 45.451 45.100 0.237 0.000 0.971 28 G HN 0.759 nan 8.290 nan 0.000 0.559 29 I N 2.890 123.562 120.570 0.169 0.000 2.213 29 I HA 0.413 4.583 4.170 0.001 0.000 0.295 29 I C 1.568 177.892 176.117 0.344 0.000 1.172 29 I CA 0.942 62.291 61.300 0.081 0.000 1.443 29 I CB -0.282 37.480 38.000 -0.395 0.000 1.491 29 I HN 1.704 nan 8.210 nan 0.000 0.652 30 G N 2.994 112.036 108.800 0.402 0.000 2.305 30 G HA2 -0.314 3.647 3.960 0.001 0.000 0.287 30 G HA3 -0.314 3.647 3.960 0.001 0.000 0.287 30 G C 0.338 175.418 174.900 0.300 0.000 1.036 30 G CA -0.139 45.213 45.100 0.421 0.000 0.887 30 G HN 0.762 nan 8.290 nan 0.000 0.505 31 H N -0.152 119.019 119.070 0.167 0.000 2.911 31 H HA 0.373 4.929 4.556 0.000 0.000 0.273 31 H C 0.474 175.792 175.328 -0.016 0.000 1.157 31 H CA -0.692 55.391 56.048 0.059 0.000 1.402 31 H CB 0.579 30.395 29.762 0.089 0.000 1.463 31 H HN 0.305 nan 8.280 nan 0.000 0.475 32 L N 5.974 126.972 121.223 -0.375 0.000 2.462 32 L HA 0.021 4.361 4.340 0.001 0.000 0.272 32 L C 0.213 176.898 176.870 -0.309 0.000 1.166 32 L CA 0.320 55.004 54.840 -0.261 0.000 0.880 32 L CB 0.405 42.332 42.059 -0.219 0.000 1.142 32 L HN 0.709 nan 8.230 nan 0.000 0.473 33 L N 3.162 124.330 121.223 -0.090 0.000 2.221 33 L HA 0.254 4.594 4.340 0.001 0.000 0.202 33 L C 0.827 177.681 176.870 -0.026 0.000 1.074 33 L CA 0.700 55.539 54.840 -0.002 0.000 0.795 33 L CB -0.032 42.073 42.059 0.077 0.000 0.960 33 L HN 0.792 nan 8.230 nan 0.000 0.458 34 T N -1.946 112.597 114.554 -0.019 0.000 2.827 34 T HA 0.203 4.554 4.350 0.001 0.000 0.328 34 T C -0.401 174.229 174.700 -0.117 0.000 1.598 34 T CA -0.639 61.432 62.100 -0.048 0.000 1.043 34 T CB 1.561 70.446 68.868 0.028 0.000 1.447 34 T HN -0.031 nan 8.240 nan 0.000 0.491 35 K N 0.971 121.225 120.400 -0.244 0.000 2.393 35 K HA 0.202 4.522 4.320 0.001 0.000 0.193 35 K C 0.874 177.441 176.600 -0.055 0.000 1.026 35 K CA -0.067 55.972 56.287 -0.414 0.000 1.064 35 K CB 0.336 32.452 32.500 -0.640 0.000 0.833 35 K HN 0.451 nan 8.250 nan 0.000 0.521 36 S N 2.310 118.019 115.700 0.014 0.000 2.549 36 S HA 0.070 4.540 4.470 0.001 0.000 0.286 36 S C -1.581 173.115 174.600 0.160 0.000 1.314 36 S CA -1.335 56.913 58.200 0.080 0.000 1.062 36 S CB 0.660 63.904 63.200 0.073 0.000 0.865 36 S HN 0.034 nan 8.310 nan 0.000 0.498 37 P HA 0.048 nan 4.420 nan 0.000 0.242 37 P C 0.056 177.536 177.300 0.299 0.000 1.197 37 P CA 0.153 63.348 63.100 0.159 0.000 0.765 37 P CB -0.132 31.621 31.700 0.088 0.000 0.936 38 S N 0.517 116.365 115.700 0.247 0.000 2.439 38 S HA 0.172 4.643 4.470 0.001 0.000 0.282 38 S C 1.063 175.719 174.600 0.092 0.000 1.170 38 S CA -0.729 57.568 58.200 0.162 0.000 1.054 38 S CB 0.085 63.331 63.200 0.076 0.000 0.956 38 S HN -0.118 nan 8.310 nan 0.000 0.490 39 L N 6.132 127.321 121.223 -0.057 0.000 2.131 39 L HA 0.004 4.344 4.340 0.001 0.000 0.210 39 L C 1.766 178.483 176.870 -0.256 0.000 1.092 39 L CA 1.865 56.429 54.840 -0.459 0.000 0.759 39 L CB -0.837 40.994 42.059 -0.380 0.000 0.903 39 L HN 0.643 nan 8.230 nan 0.000 0.435 40 N N 0.198 118.830 118.700 -0.112 0.000 2.120 40 N HA -0.124 4.616 4.740 0.001 0.000 0.188 40 N C 1.883 177.360 175.510 -0.056 0.000 1.024 40 N CA 1.553 54.559 53.050 -0.072 0.000 0.852 40 N CB -0.560 37.906 38.487 -0.035 0.000 1.003 40 N HN 0.514 nan 8.380 nan 0.000 0.424 41 A N 0.873 123.674 122.820 -0.031 0.000 1.883 41 A HA -0.054 4.267 4.320 0.001 0.000 0.217 41 A C 2.340 179.912 177.584 -0.020 0.000 1.186 41 A CA 2.146 54.178 52.037 -0.008 0.000 0.624 41 A CB -1.055 17.961 19.000 0.027 0.000 0.822 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 A N -0.391 122.396 122.820 -0.054 0.000 1.902 42 A HA -0.186 4.134 4.320 0.001 0.000 0.217 42 A C 2.117 179.656 177.584 -0.075 0.000 1.181 42 A CA 1.956 53.952 52.037 -0.068 0.000 0.623 42 A CB -0.452 18.426 19.000 -0.203 0.000 0.818 42 A HN 0.559 nan 8.150 nan 0.000 0.443 43 K N -0.120 120.215 120.400 -0.109 0.000 2.057 43 K HA -0.076 4.244 4.320 0.001 0.000 0.207 43 K C 2.358 178.936 176.600 -0.037 0.000 1.049 43 K CA 1.471 57.715 56.287 -0.072 0.000 0.931 43 K CB -0.179 32.274 32.500 -0.077 0.000 0.714 43 K HN 0.434 nan 8.250 nan 0.000 0.440 44 S N 1.071 116.752 115.700 -0.031 0.000 2.368 44 S HA -0.131 4.339 4.470 0.001 0.000 0.225 44 S C 1.692 176.289 174.600 -0.005 0.000 1.030 44 S CA 1.129 59.320 58.200 -0.015 0.000 0.999 44 S CB -0.145 63.048 63.200 -0.012 0.000 0.844 44 S HN 0.262 nan 8.310 nan 0.000 0.459 45 E N 1.003 121.203 120.200 0.001 0.000 2.077 45 E HA -0.088 4.262 4.350 0.001 0.000 0.193 45 E C 2.123 178.741 176.600 0.031 0.000 0.989 45 E CA 0.580 56.993 56.400 0.021 0.000 0.800 45 E CB -0.576 29.143 29.700 0.032 0.000 0.746 45 E HN 0.334 nan 8.360 nan 0.000 0.452 46 L N 2.079 123.314 121.223 0.020 0.000 1.989 46 L HA -0.206 4.134 4.340 0.001 0.000 0.211 46 L C 1.564 178.430 176.870 -0.005 0.000 1.071 46 L CA 2.041 56.888 54.840 0.011 0.000 0.749 46 L CB -0.715 41.344 42.059 -0.000 0.000 0.890 46 L HN -0.058 nan 8.230 nan 0.000 0.431 47 D N -0.404 119.992 120.400 -0.007 0.000 2.123 47 D HA -0.250 4.390 4.640 0.001 0.000 0.196 47 D C 2.159 178.456 176.300 -0.006 0.000 0.992 47 D CA 1.594 55.589 54.000 -0.008 0.000 0.833 47 D CB -0.150 40.645 40.800 -0.009 0.000 0.954 47 D HN 0.442 nan 8.370 nan 0.000 0.455 48 K N 0.493 120.893 120.400 -0.000 0.000 2.097 48 K HA -0.039 4.282 4.320 0.001 0.000 0.205 48 K C 1.959 178.560 176.600 0.002 0.000 1.050 48 K CA 1.187 57.476 56.287 0.003 0.000 0.938 48 K CB -0.004 32.500 32.500 0.007 0.000 0.718 48 K HN 0.039 nan 8.250 nan 0.000 0.442 49 A N 1.023 123.845 122.820 0.002 0.000 1.930 49 A HA -0.064 4.256 4.320 0.001 0.000 0.217 49 A C 1.925 179.488 177.584 -0.035 0.000 1.175 49 A CA 1.064 53.092 52.037 -0.015 0.000 0.627 49 A CB -0.244 18.732 19.000 -0.039 0.000 0.815 49 A HN 0.295 nan 8.150 nan 0.000 0.443 50 I N -1.727 118.824 120.570 -0.031 0.000 2.867 50 I HA 0.131 4.302 4.170 0.001 0.000 0.265 50 I C 1.753 177.862 176.117 -0.015 0.000 1.162 50 I CA 1.412 62.695 61.300 -0.028 0.000 1.471 50 I CB -1.322 36.662 38.000 -0.026 0.000 1.123 50 I HN 0.517 nan 8.210 nan 0.000 0.440 51 G N 2.836 111.630 108.800 -0.010 0.000 2.142 51 G HA2 -0.233 3.728 3.960 0.001 0.000 0.225 51 G HA3 -0.233 3.728 3.960 0.001 0.000 0.225 51 G C 0.321 175.218 174.900 -0.006 0.000 1.015 51 G CA 0.391 45.487 45.100 -0.006 0.000 0.716 51 G HN 0.604 nan 8.290 nan 0.000 0.508 52 R N -1.967 118.530 120.500 -0.007 0.000 2.741 52 R HA 0.538 4.879 4.340 0.001 0.000 0.274 52 R C -1.228 175.068 176.300 -0.006 0.000 1.029 52 R CA -1.033 55.064 56.100 -0.006 0.000 0.880 52 R CB 0.172 30.469 30.300 -0.005 0.000 1.264 52 R HN 0.045 nan 8.270 nan 0.000 0.465 53 N N 1.081 119.777 118.700 -0.006 0.000 2.415 53 N HA 0.027 4.767 4.740 0.001 0.000 0.250 53 N C 0.229 175.735 175.510 -0.007 0.000 1.127 53 N CA 0.410 53.456 53.050 -0.007 0.000 0.945 53 N CB 1.334 39.818 38.487 -0.006 0.000 1.196 53 N HN 0.696 nan 8.380 nan 0.000 0.499 54 T N 0.115 114.664 114.554 -0.008 0.000 3.037 54 T HA -0.002 4.349 4.350 0.001 0.000 0.252 54 T C 0.876 175.572 174.700 -0.007 0.000 1.073 54 T CA -0.003 62.093 62.100 -0.006 0.000 1.091 54 T CB -0.074 68.790 68.868 -0.007 0.000 0.935 54 T HN 0.494 nan 8.240 nan 0.000 0.488 55 N N 1.327 120.020 118.700 -0.012 0.000 2.725 55 N HA -0.182 4.558 4.740 0.001 0.000 0.249 55 N C 0.968 176.468 175.510 -0.016 0.000 1.103 55 N CA 1.441 54.483 53.050 -0.015 0.000 0.707 55 N CB -1.637 36.844 38.487 -0.009 0.000 1.043 55 N HN 1.199 nan 8.380 nan 0.000 0.553 56 G N -3.113 105.677 108.800 -0.018 0.000 2.176 56 G HA2 -0.232 3.728 3.960 0.001 0.000 0.253 56 G HA3 -0.232 3.728 3.960 0.001 0.000 0.253 56 G C -0.165 174.740 174.900 0.008 0.000 0.979 56 G CA 0.335 45.425 45.100 -0.016 0.000 0.641 56 G HN 0.879 nan 8.290 nan 0.000 0.530 57 V N 2.113 122.033 119.914 0.010 0.000 2.638 57 V HA 0.770 4.890 4.120 0.001 0.000 0.306 57 V C 0.487 176.591 176.094 0.017 0.000 1.052 57 V CA -0.466 61.846 62.300 0.020 0.000 0.885 57 V CB 1.824 33.657 31.823 0.017 0.000 0.999 57 V HN 0.710 nan 8.190 nan 0.000 0.424 58 I N 1.044 121.628 120.570 0.024 0.000 3.170 58 I HA 0.882 5.053 4.170 0.001 0.000 0.312 58 I C 0.324 176.453 176.117 0.019 0.000 1.085 58 I CA -0.625 60.685 61.300 0.017 0.000 0.999 58 I CB 2.508 40.517 38.000 0.015 0.000 1.233 58 I HN 0.650 nan 8.210 nan 0.000 0.467 59 T N -1.106 113.457 114.554 0.015 0.000 2.902 59 T HA 0.271 4.622 4.350 0.001 0.000 0.280 59 T C 0.798 175.510 174.700 0.019 0.000 0.992 59 T CA -0.519 61.589 62.100 0.014 0.000 1.015 59 T CB 1.853 70.727 68.868 0.010 0.000 1.044 59 T HN 0.906 nan 8.240 nan 0.000 0.520 60 K N 0.348 120.758 120.400 0.017 0.000 2.032 60 K HA -0.196 4.124 4.320 0.001 0.000 0.209 60 K C 1.476 178.092 176.600 0.026 0.000 1.048 60 K CA 1.993 58.291 56.287 0.019 0.000 0.927 60 K CB -0.428 32.078 32.500 0.010 0.000 0.712 60 K HN 0.630 nan 8.250 nan 0.000 0.441 61 D N 0.884 121.296 120.400 0.021 0.000 2.116 61 D HA -0.183 4.458 4.640 0.001 0.000 0.193 61 D C 1.810 178.128 176.300 0.031 0.000 0.998 61 D CA 1.463 55.477 54.000 0.023 0.000 0.836 61 D CB -0.188 40.620 40.800 0.014 0.000 0.951 61 D HN 0.409 nan 8.370 nan 0.000 0.449 62 E N 0.327 120.541 120.200 0.023 0.000 2.077 62 E HA -0.140 4.210 4.350 0.001 0.000 0.193 62 E C 2.110 178.729 176.600 0.033 0.000 0.989 62 E CA 1.065 57.477 56.400 0.019 0.000 0.800 62 E CB -0.086 29.617 29.700 0.006 0.000 0.746 62 E HN 0.226 nan 8.360 nan 0.000 0.452 63 A N 1.432 124.279 122.820 0.045 0.000 1.933 63 A HA -0.215 4.106 4.320 0.001 0.000 0.218 63 A C 1.974 179.638 177.584 0.133 0.000 1.175 63 A CA 1.295 53.375 52.037 0.072 0.000 0.628 63 A CB -0.260 18.776 19.000 0.061 0.000 0.814 63 A HN 0.092 nan 8.150 nan 0.000 0.444 64 E N -0.337 119.939 120.200 0.127 0.000 2.152 64 E HA -0.115 4.235 4.350 0.001 0.000 0.192 64 E C 2.150 178.879 176.600 0.215 0.000 0.983 64 E CA 1.166 57.688 56.400 0.205 0.000 0.818 64 E CB -0.294 29.485 29.700 0.132 0.000 0.758 64 E HN 0.525 nan 8.360 nan 0.000 0.467 65 K N 1.180 121.655 120.400 0.124 0.000 2.009 65 K HA -0.089 4.232 4.320 0.001 0.000 0.210 65 K C 2.402 179.071 176.600 0.116 0.000 1.049 65 K CA 0.909 57.252 56.287 0.093 0.000 0.929 65 K CB -0.828 31.699 32.500 0.046 0.000 0.714 65 K HN 0.176 nan 8.250 nan 0.000 0.440 66 L N -0.615 120.668 121.223 0.101 0.000 2.046 66 L HA -0.052 4.288 4.340 0.001 0.000 0.208 66 L C 2.516 179.549 176.870 0.271 0.000 1.077 66 L CA 1.932 56.822 54.840 0.084 0.000 0.747 66 L CB -0.645 41.361 42.059 -0.089 0.000 0.896 66 L HN 0.298 nan 8.230 nan 0.000 0.432 67 F N 1.463 121.520 119.950 0.177 0.000 2.069 67 F HA -0.243 4.285 4.527 0.002 0.000 0.298 67 F C 2.488 178.479 175.800 0.319 0.000 1.113 67 F CA 1.603 59.773 58.000 0.283 0.000 1.214 67 F CB -0.597 38.550 39.000 0.245 0.000 0.978 67 F HN 0.105 nan 8.300 nan 0.000 0.474 68 N N 0.386 119.190 118.700 0.174 0.000 2.094 68 N HA -0.229 4.512 4.740 0.001 0.000 0.191 68 N C 1.813 177.389 175.510 0.110 0.000 1.023 68 N CA 1.853 54.989 53.050 0.143 0.000 0.857 68 N CB -0.405 38.147 38.487 0.109 0.000 1.013 68 N HN 0.574 nan 8.380 nan 0.000 0.426 69 Q N 0.235 120.101 119.800 0.111 0.000 2.119 69 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 69 Q C 1.076 177.128 176.000 0.086 0.000 0.972 69 Q CA 0.886 56.742 55.803 0.087 0.000 0.847 69 Q CB 0.065 28.851 28.738 0.080 0.000 0.903 69 Q HN 0.305 nan 8.270 nan 0.000 0.433 70 D N -0.025 120.461 120.400 0.143 0.000 2.149 70 D HA -0.093 4.547 4.640 0.001 0.000 0.201 70 D C 1.970 178.348 176.300 0.130 0.000 0.972 70 D CA 0.738 54.813 54.000 0.125 0.000 0.835 70 D CB 0.028 40.954 40.800 0.210 0.000 0.966 70 D HN 0.031 nan 8.370 nan 0.000 0.476 71 V N 1.310 121.271 119.914 0.078 0.000 2.307 71 V HA -0.205 3.915 4.120 0.001 0.000 0.245 71 V C 2.229 178.280 176.094 -0.072 0.000 1.045 71 V CA 1.637 63.877 62.300 -0.101 0.000 1.024 71 V CB -0.379 31.025 31.823 -0.697 0.000 0.651 71 V HN 0.113 nan 8.190 nan 0.000 0.449 72 D N 0.503 120.890 120.400 -0.022 0.000 2.106 72 D HA -0.210 4.430 4.640 0.001 0.000 0.191 72 D C 2.186 178.476 176.300 -0.017 0.000 0.997 72 D CA 1.963 55.964 54.000 0.002 0.000 0.834 72 D CB -0.129 40.692 40.800 0.034 0.000 0.956 72 D HN 0.372 nan 8.370 nan 0.000 0.448 73 A N 0.762 123.576 122.820 -0.010 0.000 1.908 73 A HA -0.084 4.236 4.320 0.001 0.000 0.218 73 A C 2.437 179.993 177.584 -0.047 0.000 1.181 73 A CA 2.826 54.846 52.037 -0.029 0.000 0.627 73 A CB -0.965 18.015 19.000 -0.034 0.000 0.818 73 A HN 0.345 nan 8.150 nan 0.000 0.445 74 A N -0.611 122.190 122.820 -0.031 0.000 1.902 74 A HA -0.001 4.320 4.320 0.001 0.000 0.217 74 A C 2.235 179.775 177.584 -0.072 0.000 1.181 74 A CA 1.819 53.840 52.037 -0.027 0.000 0.623 74 A CB -0.982 18.059 19.000 0.068 0.000 0.818 74 A HN 0.436 nan 8.150 nan 0.000 0.443 75 V N 0.434 120.296 119.914 -0.086 0.000 2.343 75 V HA -0.256 3.865 4.120 0.001 0.000 0.247 75 V C 2.717 178.707 176.094 -0.173 0.000 1.051 75 V CA 2.088 64.293 62.300 -0.159 0.000 1.036 75 V CB -0.876 30.883 31.823 -0.107 0.000 0.654 75 V HN 0.453 nan 8.190 nan 0.000 0.451 76 R N 0.871 121.308 120.500 -0.104 0.000 2.096 76 R HA -0.062 4.278 4.340 0.001 0.000 0.235 76 R C 2.469 178.714 176.300 -0.092 0.000 1.127 76 R CA 1.398 57.446 56.100 -0.088 0.000 0.968 76 R CB -1.681 28.587 30.300 -0.053 0.000 0.861 76 R HN 0.551 nan 8.270 nan 0.000 0.440 77 G N 1.374 110.122 108.800 -0.086 0.000 2.476 77 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 77 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 77 G C 1.642 176.487 174.900 -0.092 0.000 1.164 77 G CA 0.822 45.875 45.100 -0.078 0.000 0.768 77 G HN 0.265 nan 8.290 nan 0.000 0.560 78 I N 0.380 120.866 120.570 -0.140 0.000 2.179 78 I HA -0.140 4.030 4.170 0.001 0.000 0.242 78 I C 2.669 178.684 176.117 -0.171 0.000 1.088 78 I CA 0.845 62.039 61.300 -0.176 0.000 1.357 78 I CB -0.191 37.609 38.000 -0.334 0.000 1.051 78 I HN 0.116 nan 8.210 nan 0.000 0.409 79 L N 0.326 121.427 121.223 -0.203 0.000 2.201 79 L HA -0.172 4.169 4.340 0.001 0.000 0.212 79 L C 3.013 179.841 176.870 -0.070 0.000 1.105 79 L CA 1.159 55.916 54.840 -0.138 0.000 0.775 79 L CB -0.802 41.178 42.059 -0.131 0.000 0.913 79 L HN 0.239 nan 8.230 nan 0.000 0.440 80 R N -0.234 120.227 120.500 -0.065 0.000 2.276 80 R HA 0.057 4.398 4.340 0.001 0.000 0.196 80 R C 0.932 177.213 176.300 -0.031 0.000 0.961 80 R CA 0.416 56.492 56.100 -0.040 0.000 1.024 80 R CB -0.837 29.439 30.300 -0.039 0.000 0.940 80 R HN 0.289 nan 8.270 nan 0.000 0.480 81 N N 0.583 119.262 118.700 -0.035 0.000 2.422 81 N HA 0.316 5.056 4.740 0.001 0.000 0.266 81 N C 0.879 176.384 175.510 -0.008 0.000 1.007 81 N CA 0.515 53.553 53.050 -0.021 0.000 0.941 81 N CB 1.742 40.215 38.487 -0.023 0.000 1.115 81 N HN 0.194 nan 8.380 nan 0.000 0.492 82 A N 4.572 127.390 122.820 -0.002 0.000 2.019 82 A HA -0.114 4.207 4.320 0.001 0.000 0.219 82 A C 1.947 179.538 177.584 0.012 0.000 1.164 82 A CA 1.325 53.365 52.037 0.005 0.000 0.644 82 A CB -0.034 18.968 19.000 0.003 0.000 0.805 82 A HN 0.768 nan 8.150 nan 0.000 0.449 83 K N -0.837 119.571 120.400 0.013 0.000 2.186 83 K HA 0.203 4.523 4.320 0.001 0.000 0.202 83 K C 1.665 178.283 176.600 0.030 0.000 1.052 83 K CA 0.733 57.032 56.287 0.020 0.000 0.965 83 K CB -0.110 32.403 32.500 0.021 0.000 0.746 83 K HN 0.445 nan 8.250 nan 0.000 0.457 84 L N 0.615 121.854 121.223 0.026 0.000 2.202 84 L HA -0.018 4.322 4.340 0.001 0.000 0.205 84 L C 2.447 179.361 176.870 0.074 0.000 1.083 84 L CA 0.674 55.539 54.840 0.043 0.000 0.790 84 L CB -0.241 41.827 42.059 0.014 0.000 0.942 84 L HN 0.079 nan 8.230 nan 0.000 0.452 85 K N 0.711 121.138 120.400 0.045 0.000 2.020 85 K HA -0.181 4.139 4.320 0.001 0.000 0.212 85 K C -0.570 176.103 176.600 0.121 0.000 1.050 85 K CA 1.816 58.146 56.287 0.072 0.000 0.929 85 K CB -0.784 31.734 32.500 0.031 0.000 0.714 85 K HN 0.182 nan 8.250 nan 0.000 0.443 86 P HA -0.092 nan 4.420 nan 0.000 0.220 86 P C 1.398 178.749 177.300 0.084 0.000 1.148 86 P CA 0.889 64.033 63.100 0.073 0.000 0.803 86 P CB 0.043 31.769 31.700 0.043 0.000 0.782 87 V N -1.022 118.951 119.914 0.098 0.000 2.323 87 V HA -0.241 3.880 4.120 0.001 0.000 0.244 87 V C 2.475 178.658 176.094 0.148 0.000 1.041 87 V CA 1.565 63.927 62.300 0.103 0.000 1.025 87 V CB -1.494 30.385 31.823 0.092 0.000 0.656 87 V HN -0.022 nan 8.190 nan 0.000 0.451 88 Y N 1.658 121.992 120.300 0.057 0.000 2.081 88 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 88 Y C 2.415 178.348 175.900 0.055 0.000 1.163 88 Y CA 2.222 60.358 58.100 0.061 0.000 1.135 88 Y CB -0.388 38.096 38.460 0.041 0.000 0.970 88 Y HN 0.313 nan 8.280 nan 0.000 0.498 89 D N -0.752 119.757 120.400 0.181 0.000 2.182 89 D HA -0.178 4.463 4.640 0.001 0.000 0.201 89 D C 2.366 178.678 176.300 0.020 0.000 0.986 89 D CA 1.653 55.706 54.000 0.088 0.000 0.847 89 D CB -0.468 40.398 40.800 0.111 0.000 0.942 89 D HN 0.509 nan 8.370 nan 0.000 0.467 90 S N -0.688 115.033 115.700 0.036 0.000 2.496 90 S HA 0.022 4.493 4.470 0.001 0.000 0.224 90 S C 1.008 175.642 174.600 0.057 0.000 0.996 90 S CA -0.149 58.075 58.200 0.041 0.000 0.927 90 S CB -0.077 63.152 63.200 0.048 0.000 0.774 90 S HN 0.091 nan 8.310 nan 0.000 0.524 91 L N 3.242 124.477 121.223 0.019 0.000 2.399 91 L HA 0.354 4.695 4.340 0.001 0.000 0.266 91 L C 0.462 177.289 176.870 -0.072 0.000 1.114 91 L CA -0.902 53.955 54.840 0.028 0.000 0.804 91 L CB 0.607 42.666 42.059 0.001 0.000 1.146 91 L HN 0.396 nan 8.230 nan 0.000 0.451 92 D N 1.609 121.972 120.400 -0.062 0.000 2.371 92 D HA 0.045 4.685 4.640 0.001 0.000 0.242 92 D C 0.786 176.981 176.300 -0.174 0.000 1.218 92 D CA -0.111 53.824 54.000 -0.108 0.000 0.945 92 D CB 1.407 42.138 40.800 -0.115 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 1.071 123.801 122.820 -0.149 0.000 1.940 93 A HA -0.120 4.201 4.320 0.001 0.000 0.219 93 A C 2.351 179.811 177.584 -0.205 0.000 1.176 93 A CA 1.502 53.455 52.037 -0.140 0.000 0.631 93 A CB -0.821 18.146 19.000 -0.055 0.000 0.814 93 A HN 0.455 nan 8.150 nan 0.000 0.446 94 V N -0.092 119.630 119.914 -0.320 0.000 2.358 94 V HA -0.230 3.890 4.120 0.001 0.000 0.246 94 V C 2.576 178.319 176.094 -0.586 0.000 1.047 94 V CA 2.086 64.008 62.300 -0.630 0.000 1.035 94 V CB -0.806 30.518 31.823 -0.832 0.000 0.658 94 V HN 0.522 nan 8.190 nan 0.000 0.452 95 R N -0.172 120.066 120.500 -0.436 0.000 2.115 95 R HA -0.086 4.255 4.340 0.001 0.000 0.230 95 R C 2.511 178.661 176.300 -0.249 0.000 1.111 95 R CA 1.095 56.978 56.100 -0.362 0.000 0.976 95 R CB -0.331 29.846 30.300 -0.205 0.000 0.870 95 R HN 0.485 nan 8.270 nan 0.000 0.445 96 R N 0.466 120.829 120.500 -0.229 0.000 2.091 96 R HA -0.107 4.234 4.340 0.001 0.000 0.238 96 R C 2.338 178.603 176.300 -0.057 0.000 1.136 96 R CA 1.462 57.441 56.100 -0.202 0.000 0.959 96 R CB -0.376 29.661 30.300 -0.439 0.000 0.856 96 R HN 0.202 nan 8.270 nan 0.000 0.437 97 A N 1.233 123.977 122.820 -0.126 0.000 1.933 97 A HA -0.124 4.196 4.320 0.001 0.000 0.218 97 A C 2.380 179.875 177.584 -0.149 0.000 1.175 97 A CA 1.653 53.653 52.037 -0.062 0.000 0.628 97 A CB -0.626 18.416 19.000 0.070 0.000 0.814 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 A N -0.613 121.982 122.820 -0.376 0.000 1.908 98 A HA -0.082 4.238 4.320 0.001 0.000 0.218 98 A C 2.128 179.533 177.584 -0.299 0.000 1.181 98 A CA 1.798 53.488 52.037 -0.579 0.000 0.627 98 A CB -0.569 17.555 19.000 -1.460 0.000 0.818 98 A HN 0.619 nan 8.150 nan 0.000 0.445 99 L N -0.213 120.972 121.223 -0.064 0.000 2.093 99 L HA -0.039 4.302 4.340 0.001 0.000 0.208 99 L C 2.202 179.136 176.870 0.107 0.000 1.085 99 L CA 1.543 56.511 54.840 0.213 0.000 0.755 99 L CB -0.356 41.906 42.059 0.338 0.000 0.904 99 L HN 0.439 nan 8.230 nan 0.000 0.435 100 I N -0.500 120.127 120.570 0.094 0.000 2.315 100 I HA -0.272 3.898 4.170 0.001 0.000 0.248 100 I C 2.336 178.487 176.117 0.057 0.000 1.117 100 I CA 1.142 62.479 61.300 0.062 0.000 1.404 100 I CB -0.612 37.411 38.000 0.039 0.000 1.071 100 I HN 0.406 nan 8.210 nan 0.000 0.419 101 N N 1.525 120.239 118.700 0.023 0.000 2.069 101 N HA -0.200 4.540 4.740 0.001 0.000 0.191 101 N C 1.959 177.531 175.510 0.105 0.000 1.031 101 N CA 1.827 54.908 53.050 0.052 0.000 0.852 101 N CB -0.118 38.394 38.487 0.042 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.052 119.560 119.600 0.020 0.000 2.108 102 M HA -0.145 4.335 4.480 0.001 0.000 0.261 102 M C 2.232 178.478 176.300 -0.091 0.000 1.066 102 M CA 1.181 56.397 55.300 -0.140 0.000 1.107 102 M CB -0.241 32.149 32.600 -0.349 0.000 1.356 102 M HN -0.044 nan 8.290 nan 0.000 0.406 103 V N -0.215 119.685 119.914 -0.023 0.000 2.358 103 V HA -0.262 3.858 4.120 0.001 0.000 0.246 103 V C 2.095 178.217 176.094 0.045 0.000 1.047 103 V CA 1.782 64.076 62.300 -0.010 0.000 1.035 103 V CB -0.755 31.060 31.823 -0.012 0.000 0.658 103 V HN 0.362 nan 8.190 nan 0.000 0.452 104 F N 0.557 120.488 119.950 -0.032 0.000 2.126 104 F HA -0.285 4.242 4.527 0.000 0.000 0.299 104 F C 2.622 178.439 175.800 0.028 0.000 1.096 104 F CA 2.457 60.459 58.000 0.003 0.000 1.255 104 F CB -0.071 38.946 39.000 0.027 0.000 0.997 104 F HN 0.128 nan 8.300 nan 0.000 0.479 105 Q N -0.503 119.471 119.800 0.290 0.000 2.096 105 Q HA -0.130 4.210 4.340 0.001 0.000 0.197 105 Q C 1.834 177.893 176.000 0.099 0.000 0.964 105 Q CA 1.563 57.506 55.803 0.233 0.000 0.838 105 Q CB 0.046 28.943 28.738 0.265 0.000 0.906 105 Q HN 0.480 nan 8.270 nan 0.000 0.444 106 M N -0.996 118.620 119.600 0.026 0.000 2.304 106 M HA 0.258 4.738 4.480 0.001 0.000 0.281 106 M C 0.269 176.562 176.300 -0.011 0.000 1.014 106 M CA 0.441 55.748 55.300 0.012 0.000 1.054 106 M CB 1.892 34.471 32.600 -0.036 0.000 1.551 106 M HN 0.290 nan 8.290 nan 0.000 0.548 107 G N 2.050 110.826 108.800 -0.040 0.000 2.730 107 G HA2 -0.218 3.742 3.960 0.001 0.000 0.686 107 G HA3 -0.218 3.742 3.960 0.001 0.000 0.686 107 G C 0.204 175.081 174.900 -0.039 0.000 1.343 107 G CA 0.014 45.083 45.100 -0.052 0.000 0.826 107 G HN 0.600 nan 8.290 nan 0.000 0.582 108 E N -0.803 119.372 120.200 -0.041 0.000 2.077 108 E HA -0.126 4.225 4.350 0.001 0.000 0.193 108 E C 2.194 178.788 176.600 -0.010 0.000 0.989 108 E CA 2.059 58.440 56.400 -0.032 0.000 0.800 108 E CB -0.446 29.231 29.700 -0.039 0.000 0.746 108 E HN 0.512 nan 8.360 nan 0.000 0.452 109 T N 0.503 115.053 114.554 -0.007 0.000 2.746 109 T HA -0.088 4.262 4.350 0.001 0.000 0.267 109 T C 1.848 176.570 174.700 0.036 0.000 1.039 109 T CA 1.377 63.482 62.100 0.008 0.000 1.142 109 T CB -0.718 68.149 68.868 -0.001 0.000 0.866 109 T HN 0.502 nan 8.240 nan 0.000 0.444 110 G N 1.151 109.976 108.800 0.041 0.000 2.459 110 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 110 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 110 G C 1.696 176.703 174.900 0.178 0.000 1.183 110 G CA 1.070 46.226 45.100 0.093 0.000 0.776 110 G HN 0.445 nan 8.290 nan 0.000 0.552 111 V N 1.568 121.527 119.914 0.074 0.000 2.427 111 V HA -0.072 4.049 4.120 0.001 0.000 0.248 111 V C 3.303 179.477 176.094 0.134 0.000 1.051 111 V CA 1.801 64.112 62.300 0.018 0.000 1.048 111 V CB -0.843 30.899 31.823 -0.135 0.000 0.666 111 V HN 0.474 nan 8.190 nan 0.000 0.456 112 A N 0.750 123.620 122.820 0.083 0.000 2.076 112 A HA -0.091 4.229 4.320 0.001 0.000 0.220 112 A C 2.291 179.936 177.584 0.100 0.000 1.160 112 A CA 1.656 53.736 52.037 0.073 0.000 0.653 112 A CB -0.974 18.047 19.000 0.035 0.000 0.801 112 A HN 0.560 nan 8.150 nan 0.000 0.455 113 G N -1.819 107.060 108.800 0.132 0.000 2.559 113 G HA2 -0.000 3.960 3.960 0.001 0.000 0.216 113 G HA3 -0.000 3.960 3.960 0.001 0.000 0.216 113 G C 0.587 175.514 174.900 0.046 0.000 1.126 113 G CA 0.108 45.252 45.100 0.073 0.000 0.778 113 G HN 0.471 nan 8.290 nan 0.000 0.543 114 F N 2.000 121.934 119.950 -0.027 0.000 2.833 114 F HA 0.171 4.697 4.527 -0.000 0.000 0.327 114 F C 2.041 177.825 175.800 -0.028 0.000 1.184 114 F CA -0.367 57.618 58.000 -0.025 0.000 1.328 114 F CB -0.110 38.861 39.000 -0.047 0.000 1.440 114 F HN -0.047 nan 8.300 nan 0.000 0.569 115 T N -0.630 113.973 114.554 0.082 0.000 2.653 115 T HA -0.268 4.083 4.350 0.001 0.000 0.268 115 T C 1.964 176.685 174.700 0.034 0.000 1.035 115 T CA 1.765 63.892 62.100 0.044 0.000 1.154 115 T CB -0.110 68.765 68.868 0.012 0.000 0.862 115 T HN 0.363 nan 8.240 nan 0.000 0.441 116 N N 0.802 119.517 118.700 0.026 0.000 2.216 116 N HA 0.009 4.749 4.740 0.001 0.000 0.183 116 N C 2.224 177.748 175.510 0.023 0.000 1.017 116 N CA 0.971 54.029 53.050 0.013 0.000 0.861 116 N CB -0.473 38.015 38.487 0.001 0.000 0.986 116 N HN 0.309 nan 8.380 nan 0.000 0.428 117 S N 1.373 117.115 115.700 0.070 0.000 2.368 117 S HA 0.037 4.507 4.470 0.001 0.000 0.225 117 S C 2.147 176.737 174.600 -0.017 0.000 1.030 117 S CA 0.580 58.815 58.200 0.057 0.000 0.999 117 S CB -0.236 63.066 63.200 0.171 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 1.037 122.265 121.223 0.008 0.000 2.083 118 L HA -0.082 4.258 4.340 0.001 0.000 0.209 118 L C 2.753 179.606 176.870 -0.028 0.000 1.083 118 L CA 1.230 56.058 54.840 -0.020 0.000 0.752 118 L CB -0.420 41.650 42.059 0.019 0.000 0.899 118 L HN 0.265 nan 8.230 nan 0.000 0.433 119 R N 0.346 120.833 120.500 -0.022 0.000 2.081 119 R HA -0.154 4.187 4.340 0.001 0.000 0.235 119 R C 2.317 178.574 176.300 -0.071 0.000 1.131 119 R CA 1.448 57.526 56.100 -0.037 0.000 0.960 119 R CB -0.125 30.158 30.300 -0.028 0.000 0.856 119 R HN 0.272 nan 8.270 nan 0.000 0.436 120 M N 0.348 119.904 119.600 -0.074 0.000 2.229 120 M HA -0.136 4.345 4.480 0.001 0.000 0.264 120 M C 2.150 178.343 176.300 -0.178 0.000 1.063 120 M CA 1.367 56.599 55.300 -0.112 0.000 1.114 120 M CB -0.068 32.487 32.600 -0.075 0.000 1.387 120 M HN 0.214 nan 8.290 nan 0.000 0.420 121 L N -0.408 120.737 121.223 -0.129 0.000 2.027 121 L HA -0.214 4.126 4.340 0.001 0.000 0.206 121 L C 2.607 179.396 176.870 -0.135 0.000 1.074 121 L CA 1.360 56.142 54.840 -0.097 0.000 0.745 121 L CB -0.631 41.390 42.059 -0.064 0.000 0.898 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 Q N 0.021 119.769 119.800 -0.087 0.000 2.181 122 Q HA -0.259 4.081 4.340 0.001 0.000 0.205 122 Q C 2.017 177.930 176.000 -0.145 0.000 0.980 122 Q CA 1.529 57.289 55.803 -0.071 0.000 0.862 122 Q CB 0.089 28.806 28.738 -0.035 0.000 0.905 122 Q HN 0.517 nan 8.270 nan 0.000 0.429 123 Q N -0.170 119.509 119.800 -0.201 0.000 2.451 123 Q HA -0.001 4.340 4.340 0.001 0.000 0.206 123 Q C -0.386 175.376 176.000 -0.397 0.000 0.947 123 Q CA 0.313 55.978 55.803 -0.231 0.000 0.937 123 Q CB 0.396 29.025 28.738 -0.181 0.000 1.025 123 Q HN 0.212 nan 8.270 nan 0.000 0.511 124 K N 0.365 120.353 120.400 -0.687 0.000 3.069 124 K HA -0.210 4.111 4.320 0.001 0.000 0.267 124 K C -0.799 175.042 176.600 -1.265 0.000 1.082 124 K CA 0.537 55.962 56.287 -1.437 0.000 0.782 124 K CB -1.357 30.605 32.500 -0.896 0.000 1.230 124 K HN 0.277 nan 8.250 nan 0.000 0.488 125 R N 0.296 120.353 120.500 -0.739 0.000 3.235 125 R HA 0.078 4.418 4.340 0.001 0.000 0.232 125 R C 0.606 176.766 176.300 -0.233 0.000 1.475 125 R CA -0.232 55.626 56.100 -0.404 0.000 1.405 125 R CB -0.198 29.971 30.300 -0.218 0.000 1.266 125 R HN 0.306 nan 8.270 nan 0.000 0.650 126 W N 0.548 121.851 121.300 0.004 0.000 2.388 126 W HA -0.106 4.554 4.660 0.000 0.000 0.294 126 W C 1.221 177.754 176.519 0.023 0.000 1.212 126 W CA 0.247 57.602 57.345 0.018 0.000 1.271 126 W CB 0.115 29.595 29.460 0.034 0.000 1.126 126 W HN 0.393 nan 8.180 nan 0.000 0.535 127 D N 0.245 120.775 120.400 0.218 0.000 2.123 127 D HA -0.135 4.506 4.640 0.001 0.000 0.200 127 D C 1.811 178.161 176.300 0.084 0.000 0.976 127 D CA 1.323 55.404 54.000 0.135 0.000 0.831 127 D CB -0.321 40.536 40.800 0.096 0.000 0.974 127 D HN 0.233 nan 8.370 nan 0.000 0.469 128 E N 0.450 120.678 120.200 0.047 0.000 2.072 128 E HA -0.084 4.266 4.350 0.001 0.000 0.191 128 E C 2.096 178.712 176.600 0.028 0.000 0.985 128 E CA 0.870 57.281 56.400 0.018 0.000 0.801 128 E CB -0.060 29.631 29.700 -0.016 0.000 0.750 128 E HN 0.185 nan 8.360 nan 0.000 0.452 129 A N 1.724 124.568 122.820 0.039 0.000 1.908 129 A HA -0.184 4.136 4.320 0.001 0.000 0.218 129 A C 2.421 180.055 177.584 0.082 0.000 1.181 129 A CA 1.859 53.922 52.037 0.044 0.000 0.627 129 A CB -0.720 18.311 19.000 0.052 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.445 130 A N -0.730 122.164 122.820 0.123 0.000 1.902 130 A HA 0.001 4.321 4.320 0.001 0.000 0.217 130 A C 2.241 179.868 177.584 0.072 0.000 1.181 130 A CA 1.790 53.908 52.037 0.134 0.000 0.623 130 A CB -0.935 18.151 19.000 0.144 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 V N 1.096 121.034 119.914 0.040 0.000 2.343 131 V HA -0.252 3.868 4.120 0.001 0.000 0.247 131 V C 2.484 178.574 176.094 -0.006 0.000 1.051 131 V CA 2.127 64.423 62.300 -0.006 0.000 1.036 131 V CB -0.890 30.930 31.823 -0.004 0.000 0.654 131 V HN 0.744 nan 8.190 nan 0.000 0.451 132 N N 0.086 118.805 118.700 0.031 0.000 2.188 132 N HA -0.100 4.640 4.740 0.001 0.000 0.184 132 N C 1.882 177.465 175.510 0.121 0.000 1.018 132 N CA 1.194 54.273 53.050 0.049 0.000 0.858 132 N CB -0.008 38.507 38.487 0.047 0.000 0.989 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 L N 0.804 122.135 121.223 0.181 0.000 2.131 133 L HA -0.085 4.256 4.340 0.001 0.000 0.210 133 L C 2.452 179.537 176.870 0.359 0.000 1.092 133 L CA 1.089 56.155 54.840 0.376 0.000 0.759 133 L CB -0.301 41.999 42.059 0.402 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.516 122.331 122.820 0.045 0.000 2.119 134 A HA -0.082 4.238 4.320 0.001 0.000 0.217 134 A C 1.259 178.698 177.584 -0.242 0.000 1.153 134 A CA 0.646 52.457 52.037 -0.377 0.000 0.692 134 A CB -0.234 18.269 19.000 -0.828 0.000 0.799 134 A HN 0.255 nan 8.150 nan 0.000 0.458 135 K N 1.771 122.143 120.400 -0.045 0.000 2.502 135 K HA 0.254 4.575 4.320 0.001 0.000 0.244 135 K C -0.586 176.052 176.600 0.064 0.000 1.249 135 K CA 0.202 56.485 56.287 -0.008 0.000 1.193 135 K CB -0.071 32.418 32.500 -0.018 0.000 1.674 135 K HN 0.465 nan 8.250 nan 0.000 0.302 136 S N -0.997 114.790 115.700 0.146 0.000 2.537 136 S HA 0.283 4.753 4.470 0.001 0.000 0.270 136 S C 0.554 175.303 174.600 0.250 0.000 1.142 136 S CA -1.155 57.171 58.200 0.211 0.000 0.870 136 S CB 2.055 65.537 63.200 0.470 0.000 1.112 136 S HN 0.493 nan 8.310 nan 0.000 0.466 137 R N 0.222 120.844 120.500 0.203 0.000 2.103 137 R HA -0.151 4.189 4.340 0.001 0.000 0.242 137 R C 1.872 178.356 176.300 0.307 0.000 1.142 137 R CA 2.349 58.572 56.100 0.206 0.000 0.960 137 R CB -0.537 29.858 30.300 0.160 0.000 0.858 137 R HN 0.804 nan 8.270 nan 0.000 0.439 138 W N 0.582 122.014 121.300 0.221 0.000 2.302 138 W HA -0.332 4.329 4.660 0.002 0.000 0.320 138 W C 1.930 178.582 176.519 0.221 0.000 1.241 138 W CA 2.077 59.572 57.345 0.250 0.000 1.264 138 W CB -1.103 28.588 29.460 0.386 0.000 1.154 138 W HN 0.242 nan 8.180 nan 0.000 0.483 139 Y N 1.296 121.574 120.300 -0.036 0.000 2.200 139 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 139 Y C 2.209 178.023 175.900 -0.144 0.000 1.137 139 Y CA 2.684 60.605 58.100 -0.298 0.000 1.163 139 Y CB -0.889 37.482 38.460 -0.149 0.000 0.988 139 Y HN 0.036 nan 8.280 nan 0.000 0.518 140 N N -0.674 118.121 118.700 0.158 0.000 2.309 140 N HA -0.161 4.579 4.740 0.001 0.000 0.182 140 N C 1.549 177.047 175.510 -0.019 0.000 1.018 140 N CA 1.206 54.305 53.050 0.081 0.000 0.876 140 N CB 0.006 38.569 38.487 0.127 0.000 0.972 140 N HN 0.390 nan 8.380 nan 0.000 0.434 141 Q N -0.573 119.225 119.800 -0.004 0.000 2.259 141 Q HA 0.073 4.413 4.340 0.001 0.000 0.201 141 Q C 0.466 176.432 176.000 -0.057 0.000 0.938 141 Q CA 0.950 56.750 55.803 -0.005 0.000 0.872 141 Q CB 0.296 29.071 28.738 0.060 0.000 0.971 141 Q HN 0.385 nan 8.270 nan 0.000 0.494 142 T N -1.345 113.134 114.554 -0.125 0.000 3.466 142 T HA 0.290 4.641 4.350 0.001 0.000 0.297 142 T C -2.261 172.204 174.700 -0.393 0.000 1.640 142 T CA -1.545 60.449 62.100 -0.176 0.000 1.631 142 T CB 1.302 70.141 68.868 -0.048 0.000 0.928 142 T HN -0.092 nan 8.240 nan 0.000 0.688 143 P HA -0.031 nan 4.420 nan 0.000 0.219 143 P C 1.099 178.070 177.300 -0.547 0.000 1.150 143 P CA 0.824 63.454 63.100 -0.783 0.000 0.814 143 P CB 0.291 31.580 31.700 -0.685 0.000 0.787 144 N N 0.125 118.634 118.700 -0.318 0.000 2.142 144 N HA -0.114 4.626 4.740 0.001 0.000 0.186 144 N C 2.041 177.437 175.510 -0.190 0.000 1.023 144 N CA 0.919 53.839 53.050 -0.217 0.000 0.852 144 N CB -0.744 37.654 38.487 -0.148 0.000 0.998 144 N HN 0.158 nan 8.380 nan 0.000 0.424 145 R N 0.860 121.263 120.500 -0.161 0.000 2.066 145 R HA 0.006 4.346 4.340 0.001 0.000 0.232 145 R C 2.048 178.291 176.300 -0.094 0.000 1.131 145 R CA 1.454 57.514 56.100 -0.067 0.000 0.955 145 R CB -0.289 30.030 30.300 0.032 0.000 0.851 145 R HN 0.151 nan 8.270 nan 0.000 0.432 146 A N 1.193 123.792 122.820 -0.368 0.000 1.908 146 A HA -0.210 4.111 4.320 0.001 0.000 0.218 146 A C 2.015 179.441 177.584 -0.264 0.000 1.181 146 A CA 1.835 53.442 52.037 -0.716 0.000 0.627 146 A CB -0.418 17.749 19.000 -1.388 0.000 0.818 146 A HN 0.388 nan 8.150 nan 0.000 0.445 147 K N -0.722 119.555 120.400 -0.205 0.000 2.057 147 K HA -0.125 4.196 4.320 0.001 0.000 0.207 147 K C 2.339 178.935 176.600 -0.006 0.000 1.049 147 K CA 1.458 57.731 56.287 -0.024 0.000 0.931 147 K CB -0.186 32.281 32.500 -0.055 0.000 0.714 147 K HN 0.418 nan 8.250 nan 0.000 0.440 148 R N 0.387 120.848 120.500 -0.066 0.000 2.073 148 R HA -0.102 4.239 4.340 0.001 0.000 0.234 148 R C 2.326 178.694 176.300 0.112 0.000 1.134 148 R CA 1.347 57.386 56.100 -0.102 0.000 0.952 148 R CB -0.512 29.561 30.300 -0.379 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.484 121.525 119.914 0.212 0.000 2.343 149 V HA -0.238 3.883 4.120 0.001 0.000 0.247 149 V C 2.287 178.534 176.094 0.255 0.000 1.051 149 V CA 1.725 64.188 62.300 0.272 0.000 1.036 149 V CB -0.392 31.714 31.823 0.472 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.091 120.683 120.570 0.340 0.000 2.226 150 I HA -0.240 3.931 4.170 0.001 0.000 0.245 150 I C 2.549 178.815 176.117 0.248 0.000 1.100 150 I CA 1.825 63.359 61.300 0.390 0.000 1.374 150 I CB -0.655 37.529 38.000 0.306 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.168 114.809 114.554 0.144 0.000 2.759 151 T HA -0.175 4.175 4.350 0.001 0.000 0.269 151 T C 1.867 176.585 174.700 0.031 0.000 1.042 151 T CA 2.034 64.181 62.100 0.079 0.000 1.140 151 T CB -0.343 68.551 68.868 0.044 0.000 0.864 151 T HN 0.419 nan 8.240 nan 0.000 0.455 152 T N 1.602 116.165 114.554 0.015 0.000 2.737 152 T HA -0.027 4.324 4.350 0.001 0.000 0.265 152 T C 1.580 176.140 174.700 -0.233 0.000 1.038 152 T CA 0.981 62.991 62.100 -0.150 0.000 1.144 152 T CB -0.511 68.248 68.868 -0.182 0.000 0.866 152 T HN 0.267 nan 8.240 nan 0.000 0.434 153 F N 1.361 121.261 119.950 -0.084 0.000 2.134 153 F HA 0.044 4.571 4.527 0.000 0.000 0.299 153 F C 2.610 178.282 175.800 -0.213 0.000 1.097 153 F CA 0.730 58.652 58.000 -0.130 0.000 1.264 153 F CB -0.443 38.593 39.000 0.060 0.000 1.001 153 F HN -0.013 nan 8.300 nan 0.000 0.479 154 R N -0.091 120.480 120.500 0.119 0.000 2.075 154 R HA -0.137 4.203 4.340 0.001 0.000 0.232 154 R C 2.053 178.275 176.300 -0.129 0.000 1.126 154 R CA 2.028 58.174 56.100 0.076 0.000 0.963 154 R CB -0.344 30.027 30.300 0.118 0.000 0.858 154 R HN 0.418 nan 8.270 nan 0.000 0.435 155 T N -4.525 109.924 114.554 -0.174 0.000 3.015 155 T HA 0.195 4.546 4.350 0.001 0.000 0.250 155 T C 1.248 175.760 174.700 -0.314 0.000 1.057 155 T CA 0.453 62.436 62.100 -0.195 0.000 1.066 155 T CB 0.685 69.490 68.868 -0.105 0.000 0.959 155 T HN 0.366 nan 8.240 nan 0.000 0.488 156 G N 2.087 110.635 108.800 -0.420 0.000 2.225 156 G HA2 -0.226 3.734 3.960 0.001 0.000 0.267 156 G HA3 -0.226 3.734 3.960 0.001 0.000 0.267 156 G C 0.220 174.879 174.900 -0.402 0.000 1.024 156 G CA 0.825 45.646 45.100 -0.465 0.000 0.784 156 G HN 1.242 nan 8.290 nan 0.000 0.507 157 T N -4.522 109.829 114.554 -0.338 0.000 2.926 157 T HA 0.586 4.936 4.350 0.001 0.000 0.289 157 T C 0.424 174.966 174.700 -0.263 0.000 1.054 157 T CA -0.622 61.311 62.100 -0.278 0.000 1.015 157 T CB 1.376 70.186 68.868 -0.096 0.000 1.167 157 T HN 0.305 nan 8.240 nan 0.000 0.526 158 W N 0.292 121.590 121.300 -0.003 0.000 3.391 158 W HA 0.261 4.922 4.660 0.000 0.000 0.372 158 W C 0.825 177.414 176.519 0.116 0.000 1.171 158 W CA -0.627 56.754 57.345 0.060 0.000 1.862 158 W CB -0.029 29.441 29.460 0.015 0.000 1.048 158 W HN 0.738 nan 8.180 nan 0.000 0.726 159 D N 0.997 121.533 120.400 0.227 0.000 2.158 159 D HA -0.213 4.428 4.640 0.001 0.000 0.197 159 D C 2.258 178.632 176.300 0.122 0.000 0.995 159 D CA 1.748 55.834 54.000 0.143 0.000 0.846 159 D CB -0.420 40.420 40.800 0.067 0.000 0.941 159 D HN 0.172 nan 8.370 nan 0.000 0.456 160 A N -0.766 122.126 122.820 0.120 0.000 2.172 160 A HA -0.128 4.193 4.320 0.001 0.000 0.216 160 A C 1.275 178.731 177.584 -0.213 0.000 1.154 160 A CA 0.776 52.777 52.037 -0.060 0.000 0.701 160 A CB -0.568 18.352 19.000 -0.133 0.000 0.789 160 A HN 0.311 nan 8.150 nan 0.000 0.465 161 Y N -0.943 119.414 120.300 0.095 0.000 2.458 161 Y HA 0.196 4.746 4.550 0.001 0.000 0.256 161 Y C 2.429 178.346 175.900 0.028 0.000 1.159 161 Y CA 0.472 58.610 58.100 0.063 0.000 1.261 161 Y CB -0.149 38.362 38.460 0.085 0.000 1.119 161 Y HN 0.322 nan 8.280 nan 0.000 0.524 162 K N 1.306 121.789 120.400 0.139 0.000 2.013 162 K HA -0.297 4.023 4.320 0.001 0.000 0.225 162 K C 1.108 177.732 176.600 0.040 0.000 1.056 162 K CA 2.038 58.372 56.287 0.079 0.000 0.971 162 K CB -1.999 30.536 32.500 0.059 0.000 0.731 162 K HN 0.584 nan 8.250 nan 0.000 0.450 172 D N -0.620 119.317 120.400 -0.772 0.000 2.769 172 D HA 0.325 4.966 4.640 0.001 0.000 0.309 172 D C 0.209 176.359 176.300 -0.251 0.000 1.315 172 D CA -0.801 53.023 54.000 -0.294 0.000 0.780 172 D CB 0.673 41.459 40.800 -0.024 0.000 1.312 172 D HN 0.348 nan 8.370 nan 0.000 0.437 173 I N -0.244 120.326 120.570 -0.000 0.000 2.286 173 I HA -0.032 4.139 4.170 0.001 0.000 0.248 173 I C 1.374 177.370 176.117 -0.202 0.000 1.115 173 I CA 1.369 62.613 61.300 -0.094 0.000 1.392 173 I CB -0.450 37.455 38.000 -0.158 0.000 1.065 173 I HN 0.509 nan 8.210 nan 0.000 0.418 174 F N 0.779 120.679 119.950 -0.084 0.000 2.075 174 F HA -0.206 4.321 4.527 0.000 0.000 0.297 174 F C 2.590 178.437 175.800 0.078 0.000 1.113 174 F CA 1.857 59.865 58.000 0.014 0.000 1.218 174 F CB -0.878 38.122 39.000 0.000 0.000 0.984 174 F HN 0.092 nan 8.300 nan 0.000 0.472 175 E N 0.478 120.740 120.200 0.103 0.000 2.085 175 E HA -0.252 4.099 4.350 0.001 0.000 0.194 175 E C 2.223 178.746 176.600 -0.127 0.000 0.994 175 E CA 1.404 57.778 56.400 -0.044 0.000 0.801 175 E CB -0.397 29.200 29.700 -0.172 0.000 0.743 175 E HN 0.373 nan 8.360 nan 0.000 0.453 176 M N -0.403 119.037 119.600 -0.267 0.000 2.065 176 M HA -0.196 4.284 4.480 0.001 0.000 0.259 176 M C 1.957 178.176 176.300 -0.134 0.000 1.069 176 M CA 1.594 56.672 55.300 -0.369 0.000 1.110 176 M CB -0.129 32.203 32.600 -0.447 0.000 1.328 176 M HN 0.222 nan 8.290 nan 0.000 0.405 177 L N -0.570 120.593 121.223 -0.101 0.000 2.093 177 L HA -0.187 4.154 4.340 0.001 0.000 0.208 177 L C 2.554 179.364 176.870 -0.100 0.000 1.085 177 L CA 1.098 55.873 54.840 -0.109 0.000 0.755 177 L CB -0.571 41.349 42.059 -0.232 0.000 0.904 177 L HN 0.299 nan 8.230 nan 0.000 0.435 178 R N 0.015 120.469 120.500 -0.077 0.000 2.105 178 R HA -0.159 4.181 4.340 0.001 0.000 0.239 178 R C 2.241 178.492 176.300 -0.082 0.000 1.135 178 R CA 1.420 57.415 56.100 -0.176 0.000 0.967 178 R CB -0.423 29.807 30.300 -0.117 0.000 0.861 178 R HN 0.344 nan 8.270 nan 0.000 0.442 179 I N 0.708 121.272 120.570 -0.010 0.000 2.163 179 I HA -0.260 3.911 4.170 0.001 0.000 0.240 179 I C 1.643 177.802 176.117 0.070 0.000 1.081 179 I CA 1.310 62.643 61.300 0.056 0.000 1.353 179 I CB -0.243 37.862 38.000 0.174 0.000 1.054 179 I HN 0.069 nan 8.210 nan 0.000 0.407 180 D N 0.292 120.759 120.400 0.111 0.000 2.224 180 D HA -0.030 4.610 4.640 0.001 0.000 0.205 180 D C 1.027 177.375 176.300 0.081 0.000 0.965 180 D CA 0.944 55.017 54.000 0.121 0.000 0.852 180 D CB 0.098 41.005 40.800 0.178 0.000 0.947 180 D HN 0.340 nan 8.370 nan 0.000 0.494 181 E N 0.000 120.224 120.200 0.039 0.000 2.725 181 E HA 0.000 4.350 4.350 0.001 0.000 0.291 181 E CA 0.000 56.442 56.400 0.070 0.000 0.976 181 E CB 0.000 29.755 29.700 0.092 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440