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 3f2f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSXXXXXGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIDDR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPXX DATA SEQUENCE XADVRQSFCC HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 K N 4.814 125.275 120.400 0.100 0.000 2.276 2 K HA 0.472 5.509 4.320 1.195 0.000 0.285 2 K C 0.241 176.948 176.600 0.178 0.000 1.062 2 K CA -0.334 56.020 56.287 0.111 0.000 0.918 2 K CB 0.971 33.526 32.500 0.091 0.000 1.055 2 K HN 0.760 nan 8.250 nan 0.000 0.477 3 L N 2.367 123.693 121.223 0.172 0.000 2.607 3 L HA 0.059 5.116 4.340 1.195 0.000 0.228 3 L C 2.039 179.061 176.870 0.254 0.000 1.123 3 L CA 0.075 55.072 54.840 0.262 0.000 0.890 3 L CB -0.083 42.069 42.059 0.155 0.000 1.103 3 L HN 0.798 nan 8.230 nan 0.000 0.468 4 A N 1.573 124.483 122.820 0.150 0.000 1.892 4 A HA -0.155 4.882 4.320 1.195 0.000 0.218 4 A C -0.127 177.480 177.584 0.039 0.000 1.188 4 A CA 1.831 53.918 52.037 0.084 0.000 0.631 4 A CB -1.657 17.373 19.000 0.051 0.000 0.822 4 A HN 0.269 nan 8.150 nan 0.000 0.447 5 P HA -0.145 nan 4.420 nan 0.000 0.216 5 P C 0.870 178.043 177.300 -0.211 0.000 1.150 5 P CA 1.229 64.231 63.100 -0.163 0.000 0.837 5 P CB -0.209 31.306 31.700 -0.307 0.000 0.786 6 Y N -0.836 119.486 120.300 0.036 0.000 2.200 6 Y HA -0.094 5.159 4.550 1.171 0.000 0.290 6 Y C 2.388 178.296 175.900 0.015 0.000 1.137 6 Y CA 0.852 58.980 58.100 0.046 0.000 1.163 6 Y CB -1.230 37.278 38.460 0.080 0.000 0.988 6 Y HN -0.146 nan 8.280 nan 0.000 0.518 7 I N -0.699 119.973 120.570 0.171 0.000 2.208 7 I HA -0.300 4.587 4.170 1.195 0.000 0.245 7 I C 2.309 178.443 176.117 0.028 0.000 1.097 7 I CA 1.060 62.428 61.300 0.114 0.000 1.363 7 I CB -0.455 37.595 38.000 0.082 0.000 1.051 7 I HN 0.227 nan 8.210 nan 0.000 0.413 8 L N 0.874 122.082 121.223 -0.025 0.000 1.994 8 L HA -0.195 4.862 4.340 1.195 0.000 0.208 8 L C 2.458 179.299 176.870 -0.048 0.000 1.071 8 L CA 1.994 56.795 54.840 -0.064 0.000 0.745 8 L CB -0.826 41.192 42.059 -0.070 0.000 0.892 8 L HN 0.131 nan 8.230 nan 0.000 0.431 9 E N -0.354 119.812 120.200 -0.056 0.000 2.150 9 E HA -0.162 4.905 4.350 1.195 0.000 0.193 9 E C 2.377 178.928 176.600 -0.082 0.000 0.985 9 E CA 0.996 57.358 56.400 -0.064 0.000 0.814 9 E CB -0.354 29.302 29.700 -0.073 0.000 0.752 9 E HN 0.512 nan 8.360 nan 0.000 0.466 10 L N 0.143 121.311 121.223 -0.091 0.000 1.994 10 L HA -0.168 4.889 4.340 1.195 0.000 0.208 10 L C 2.497 179.416 176.870 0.081 0.000 1.071 10 L CA 0.939 55.693 54.840 -0.144 0.000 0.745 10 L CB -0.353 41.603 42.059 -0.171 0.000 0.892 10 L HN 0.141 nan 8.230 nan 0.000 0.431 11 L N -0.992 120.328 121.223 0.161 0.000 2.131 11 L HA -0.215 4.842 4.340 1.195 0.000 0.210 11 L C 2.464 179.366 176.870 0.054 0.000 1.092 11 L CA 1.389 56.306 54.840 0.129 0.000 0.759 11 L CB -0.625 41.425 42.059 -0.013 0.000 0.903 11 L HN 0.283 nan 8.230 nan 0.000 0.435 12 T N -1.261 113.302 114.554 0.015 0.000 2.942 12 T HA -0.021 5.046 4.350 1.195 0.000 0.265 12 T C 1.182 175.891 174.700 0.014 0.000 1.062 12 T CA 0.457 62.560 62.100 0.004 0.000 1.139 12 T CB 0.072 68.932 68.868 -0.014 0.000 0.883 12 T HN 0.198 nan 8.240 nan 0.000 0.468 20 T N 2.035 116.694 114.554 0.176 0.000 2.746 20 T HA 0.067 5.134 4.350 1.195 0.000 0.267 20 T C 2.689 177.449 174.700 0.099 0.000 1.039 20 T CA 2.266 64.462 62.100 0.160 0.000 1.142 20 T CB -0.280 68.677 68.868 0.148 0.000 0.866 20 T HN 0.536 nan 8.240 nan 0.000 0.444 21 A N 1.988 124.852 122.820 0.074 0.000 1.930 21 A HA -0.117 4.920 4.320 1.195 0.000 0.217 21 A C 2.068 179.649 177.584 -0.005 0.000 1.175 21 A CA 1.450 53.498 52.037 0.018 0.000 0.627 21 A CB -0.494 18.504 19.000 -0.003 0.000 0.815 21 A HN 0.394 nan 8.150 nan 0.000 0.443 22 D N -0.308 120.120 120.400 0.048 0.000 2.219 22 D HA -0.117 5.240 4.640 1.195 0.000 0.205 22 D C 1.840 178.047 176.300 -0.154 0.000 0.970 22 D CA 1.161 55.164 54.000 0.006 0.000 0.851 22 D CB -0.137 40.768 40.800 0.175 0.000 0.943 22 D HN 0.504 nan 8.370 nan 0.000 0.488 23 L N 0.238 121.379 121.223 -0.137 0.000 2.162 23 L HA -0.031 5.026 4.340 1.195 0.000 0.205 23 L C 2.182 178.886 176.870 -0.276 0.000 1.086 23 L CA 0.387 55.062 54.840 -0.275 0.000 0.778 23 L CB -0.033 41.938 42.059 -0.147 0.000 0.928 23 L HN -0.090 nan 8.230 nan 0.000 0.446 24 L N -0.405 120.676 121.223 -0.237 0.000 1.971 24 L HA -0.209 4.848 4.340 1.195 0.000 0.215 24 L C 2.352 179.054 176.870 -0.279 0.000 1.072 24 L CA 2.215 56.856 54.840 -0.331 0.000 0.758 24 L CB -0.674 41.274 42.059 -0.185 0.000 0.889 24 L HN 0.098 nan 8.230 nan 0.000 0.433 25 V N 0.174 119.980 119.914 -0.180 0.000 2.255 25 V HA -0.221 4.615 4.120 1.195 0.000 0.247 25 V C -0.002 175.987 176.094 -0.176 0.000 1.051 25 V CA 2.370 64.582 62.300 -0.147 0.000 1.018 25 V CB -2.167 29.598 31.823 -0.097 0.000 0.641 25 V HN 0.381 nan 8.190 nan 0.000 0.445 26 P HA -0.147 nan 4.420 nan 0.000 0.216 26 P C 1.919 179.095 177.300 -0.207 0.000 1.150 26 P CA 1.155 64.140 63.100 -0.192 0.000 0.837 26 P CB -0.091 31.471 31.700 -0.229 0.000 0.786 27 L N -0.784 120.283 121.223 -0.260 0.000 2.017 27 L HA -0.134 4.923 4.340 1.195 0.000 0.208 27 L C 2.206 178.910 176.870 -0.277 0.000 1.073 27 L CA 1.780 56.456 54.840 -0.275 0.000 0.745 27 L CB -1.492 40.339 42.059 -0.379 0.000 0.894 27 L HN -0.127 nan 8.230 nan 0.000 0.432 28 L N -0.752 120.275 121.223 -0.326 0.000 2.042 28 L HA -0.247 4.809 4.340 1.195 0.000 0.210 28 L C 2.784 179.511 176.870 -0.239 0.000 1.076 28 L CA 1.557 56.186 54.840 -0.351 0.000 0.749 28 L CB -0.541 41.285 42.059 -0.388 0.000 0.893 28 L HN 0.276 nan 8.230 nan 0.000 0.432 29 R N -0.516 119.879 120.500 -0.175 0.000 2.096 29 R HA -0.133 4.924 4.340 1.195 0.000 0.235 29 R C 2.231 178.469 176.300 -0.103 0.000 1.127 29 R CA 0.936 56.967 56.100 -0.115 0.000 0.968 29 R CB -0.161 30.083 30.300 -0.094 0.000 0.861 29 R HN 0.347 nan 8.270 nan 0.000 0.440 30 E N 0.879 121.007 120.200 -0.120 0.000 2.072 30 E HA -0.112 4.955 4.350 1.195 0.000 0.190 30 E C 2.123 178.668 176.600 -0.091 0.000 0.982 30 E CA 0.859 57.201 56.400 -0.096 0.000 0.803 30 E CB -0.124 29.516 29.700 -0.099 0.000 0.755 30 E HN 0.325 nan 8.360 nan 0.000 0.453 31 L N 0.623 121.771 121.223 -0.126 0.000 2.131 31 L HA -0.126 4.931 4.340 1.195 0.000 0.210 31 L C 2.347 179.163 176.870 -0.089 0.000 1.092 31 L CA 0.923 55.692 54.840 -0.118 0.000 0.759 31 L CB -0.414 41.534 42.059 -0.185 0.000 0.903 31 L HN 0.046 nan 8.230 nan 0.000 0.435 32 A N -0.159 122.606 122.820 -0.092 0.000 2.178 32 A HA -0.183 4.854 4.320 1.195 0.000 0.218 32 A C 2.130 179.705 177.584 -0.015 0.000 1.157 32 A CA 1.251 53.268 52.037 -0.034 0.000 0.689 32 A CB -0.316 18.673 19.000 -0.018 0.000 0.787 32 A HN 0.370 nan 8.150 nan 0.000 0.465 33 K N -1.474 118.909 120.400 -0.028 0.000 2.432 33 K HA 0.182 5.219 4.320 1.195 0.000 0.196 33 K C 1.129 177.725 176.600 -0.008 0.000 1.038 33 K CA 0.488 56.764 56.287 -0.018 0.000 0.986 33 K CB -0.065 32.421 32.500 -0.023 0.000 0.782 33 K HN 0.643 nan 8.250 nan 0.000 0.485 34 G N 1.737 110.533 108.800 -0.006 0.000 2.141 34 G HA2 -0.270 4.407 3.960 1.195 0.000 0.242 34 G HA3 -0.270 4.407 3.960 1.195 0.000 0.242 34 G C -0.188 174.721 174.900 0.015 0.000 0.982 34 G CA -0.088 45.018 45.100 0.010 0.000 0.662 34 G HN 0.255 nan 8.290 nan 0.000 0.527 35 R N -0.091 120.411 120.500 0.005 0.000 2.854 35 R HA 0.556 5.613 4.340 1.195 0.000 0.271 35 R C -2.679 173.625 176.300 0.007 0.000 0.994 35 R CA -2.112 53.995 56.100 0.011 0.000 0.945 35 R CB 1.639 31.944 30.300 0.007 0.000 1.194 35 R HN 0.008 nan 8.270 nan 0.000 0.476 36 P HA 0.004 nan 4.420 nan 0.000 0.267 36 P C -0.975 176.333 177.300 0.014 0.000 1.200 36 P CA -0.108 63.006 63.100 0.023 0.000 0.772 36 P CB 0.554 32.279 31.700 0.041 0.000 0.855 37 V N 2.353 122.273 119.914 0.010 0.000 2.417 37 V HA 0.352 5.189 4.120 1.195 0.000 0.291 37 V C 0.430 176.542 176.094 0.031 0.000 1.024 37 V CA -0.474 61.827 62.300 0.001 0.000 0.861 37 V CB 1.521 33.324 31.823 -0.032 0.000 0.985 37 V HN 0.676 nan 8.190 nan 0.000 0.436 38 S N 4.934 120.650 115.700 0.028 0.000 2.616 38 S HA 0.414 5.600 4.470 1.195 0.000 0.277 38 S C 0.905 175.532 174.600 0.045 0.000 1.234 38 S CA -0.596 57.633 58.200 0.048 0.000 1.028 38 S CB 1.309 64.530 63.200 0.036 0.000 0.988 38 S HN 0.632 nan 8.310 nan 0.000 0.522 39 R N 0.488 121.030 120.500 0.070 0.000 2.120 39 R HA -0.071 4.986 4.340 1.195 0.000 0.234 39 R C 2.398 178.726 176.300 0.046 0.000 1.123 39 R CA 1.854 57.996 56.100 0.071 0.000 0.975 39 R CB -0.974 29.383 30.300 0.095 0.000 0.866 39 R HN 0.963 nan 8.270 nan 0.000 0.446 40 T N -2.259 112.318 114.554 0.039 0.000 2.821 40 T HA -0.078 4.989 4.350 1.195 0.000 0.267 40 T C 1.941 176.646 174.700 0.009 0.000 1.046 40 T CA 1.614 63.732 62.100 0.029 0.000 1.139 40 T CB -0.395 68.489 68.868 0.026 0.000 0.871 40 T HN 0.061 nan 8.240 nan 0.000 0.454 41 T N 2.352 116.906 114.554 0.000 0.000 2.708 41 T HA 0.099 5.166 4.350 1.195 0.000 0.266 41 T C 1.898 176.569 174.700 -0.048 0.000 1.037 41 T CA 1.200 63.288 62.100 -0.021 0.000 1.146 41 T CB -0.530 68.325 68.868 -0.022 0.000 0.865 41 T HN 0.279 nan 8.240 nan 0.000 0.435 42 L N 0.698 121.888 121.223 -0.055 0.000 2.012 42 L HA -0.146 4.910 4.340 1.195 0.000 0.210 42 L C 3.063 179.855 176.870 -0.130 0.000 1.073 42 L CA 1.412 56.185 54.840 -0.111 0.000 0.748 42 L CB -0.724 41.277 42.059 -0.097 0.000 0.891 42 L HN 0.260 nan 8.230 nan 0.000 0.431 43 A N 0.169 122.965 122.820 -0.039 0.000 1.940 43 A HA -0.157 4.880 4.320 1.195 0.000 0.219 43 A C 2.365 179.943 177.584 -0.011 0.000 1.176 43 A CA 1.817 53.865 52.037 0.018 0.000 0.631 43 A CB -1.192 17.860 19.000 0.088 0.000 0.814 43 A HN 0.481 nan 8.150 nan 0.000 0.446 44 G N -0.167 108.619 108.800 -0.024 0.000 2.408 44 G HA2 -0.138 4.539 3.960 1.195 0.000 0.217 44 G HA3 -0.138 4.539 3.960 1.195 0.000 0.217 44 G C 1.512 176.379 174.900 -0.056 0.000 1.150 44 G CA 1.058 46.145 45.100 -0.023 0.000 0.776 44 G HN 0.484 nan 8.290 nan 0.000 0.542 45 I N 0.250 120.760 120.570 -0.100 0.000 2.252 45 I HA -0.061 4.826 4.170 1.195 0.000 0.245 45 I C 2.295 178.306 176.117 -0.177 0.000 1.102 45 I CA 0.807 62.030 61.300 -0.129 0.000 1.385 45 I CB -0.063 37.844 38.000 -0.155 0.000 1.064 45 I HN 0.089 nan 8.210 nan 0.000 0.414 46 L N -0.324 120.724 121.223 -0.292 0.000 2.558 46 L HA 0.034 5.091 4.340 1.195 0.000 0.225 46 L C -0.000 176.767 176.870 -0.171 0.000 1.128 46 L CA 0.115 54.674 54.840 -0.468 0.000 0.868 46 L CB -0.374 40.927 42.059 -1.263 0.000 1.006 46 L HN 0.217 nan 8.230 nan 0.000 0.454 47 D N -0.049 120.336 120.400 -0.025 0.000 2.735 47 D HA -0.200 5.157 4.640 1.195 0.000 0.235 47 D C -0.939 175.568 176.300 0.345 0.000 1.175 47 D CA 0.854 54.925 54.000 0.119 0.000 0.683 47 D CB -0.497 40.365 40.800 0.103 0.000 1.008 47 D HN 0.186 nan 8.370 nan 0.000 0.416 48 W N 0.024 121.323 121.300 -0.002 0.000 2.706 48 W HA 0.411 5.786 4.660 1.191 0.000 0.346 48 W C -1.860 174.662 176.519 0.004 0.000 1.071 48 W CA -2.124 55.222 57.345 0.001 0.000 1.206 48 W CB -0.107 29.355 29.460 0.002 0.000 1.413 48 W HN -0.112 nan 8.180 nan 0.000 0.542 49 P HA 0.173 nan 4.420 nan 0.000 0.272 49 P C 0.467 177.849 177.300 0.137 0.000 1.230 49 P CA 0.086 63.251 63.100 0.109 0.000 0.788 49 P CB 0.698 32.417 31.700 0.032 0.000 0.949 50 A N 1.769 124.649 122.820 0.100 0.000 1.978 50 A HA -0.223 4.814 4.320 1.195 0.000 0.220 50 A C 1.786 179.425 177.584 0.092 0.000 1.170 50 A CA 1.667 53.764 52.037 0.100 0.000 0.636 50 A CB -0.957 18.084 19.000 0.067 0.000 0.810 50 A HN 0.537 nan 8.150 nan 0.000 0.448 51 E N -0.445 119.789 120.200 0.057 0.000 2.110 51 E HA -0.144 4.923 4.350 1.195 0.000 0.193 51 E C 2.089 178.705 176.600 0.028 0.000 0.988 51 E CA 1.358 57.777 56.400 0.032 0.000 0.804 51 E CB -0.308 29.394 29.700 0.003 0.000 0.745 51 E HN 0.687 nan 8.360 nan 0.000 0.458 52 R N 0.291 120.796 120.500 0.007 0.000 2.073 52 R HA -0.057 5.000 4.340 1.195 0.000 0.229 52 R C 2.030 178.413 176.300 0.139 0.000 1.120 52 R CA 0.914 56.967 56.100 -0.079 0.000 0.967 52 R CB -0.156 29.900 30.300 -0.406 0.000 0.862 52 R HN 0.062 nan 8.270 nan 0.000 0.436 53 V N 1.137 121.261 119.914 0.350 0.000 2.287 53 V HA -0.261 4.576 4.120 1.195 0.000 0.248 53 V C 2.450 178.685 176.094 0.236 0.000 1.053 53 V CA 2.065 64.597 62.300 0.387 0.000 1.027 53 V CB -0.760 31.231 31.823 0.281 0.000 0.646 53 V HN 0.562 nan 8.190 nan 0.000 0.447 54 A N -0.241 122.677 122.820 0.163 0.000 1.933 54 A HA -0.070 4.967 4.320 1.195 0.000 0.218 54 A C 2.406 180.057 177.584 0.113 0.000 1.175 54 A CA 1.933 54.045 52.037 0.125 0.000 0.628 54 A CB -0.704 18.346 19.000 0.083 0.000 0.814 54 A HN 0.579 nan 8.150 nan 0.000 0.444 55 A N -0.551 122.324 122.820 0.092 0.000 1.933 55 A HA 0.008 5.045 4.320 1.195 0.000 0.218 55 A C 2.214 179.858 177.584 0.099 0.000 1.175 55 A CA 1.787 53.865 52.037 0.067 0.000 0.628 55 A CB -0.806 18.206 19.000 0.020 0.000 0.814 55 A HN 0.367 nan 8.150 nan 0.000 0.444 56 V N -0.021 119.983 119.914 0.150 0.000 2.307 56 V HA -0.211 4.626 4.120 1.195 0.000 0.245 56 V C 2.515 178.729 176.094 0.200 0.000 1.045 56 V CA 1.830 64.243 62.300 0.188 0.000 1.024 56 V CB -0.701 31.289 31.823 0.279 0.000 0.651 56 V HN 0.563 nan 8.190 nan 0.000 0.449 57 L N -0.016 121.336 121.223 0.216 0.000 2.141 57 L HA -0.161 4.896 4.340 1.195 0.000 0.209 57 L C 2.572 179.555 176.870 0.188 0.000 1.094 57 L CA 1.625 56.609 54.840 0.240 0.000 0.763 57 L CB -0.567 41.656 42.059 0.274 0.000 0.908 57 L HN 0.453 nan 8.230 nan 0.000 0.437 58 E N 0.002 120.288 120.200 0.144 0.000 2.160 58 E HA -0.257 4.810 4.350 1.195 0.000 0.195 58 E C 1.975 178.629 176.600 0.089 0.000 0.991 58 E CA 1.098 57.560 56.400 0.104 0.000 0.810 58 E CB 0.204 29.948 29.700 0.074 0.000 0.742 58 E HN 0.440 nan 8.360 nan 0.000 0.466 59 Q N -0.378 119.478 119.800 0.093 0.000 2.331 59 Q HA 0.116 5.173 4.340 1.195 0.000 0.203 59 Q C 0.431 176.474 176.000 0.072 0.000 0.944 59 Q CA 0.802 56.651 55.803 0.075 0.000 0.892 59 Q CB 0.424 29.207 28.738 0.075 0.000 0.983 59 Q HN 0.229 nan 8.270 nan 0.000 0.482 60 A N 1.859 124.732 122.820 0.088 0.000 3.004 60 A HA 0.201 5.238 4.320 1.195 0.000 0.286 60 A C 1.185 178.776 177.584 0.011 0.000 1.632 60 A CA -0.042 52.010 52.037 0.025 0.000 1.339 60 A CB -0.578 18.420 19.000 -0.005 0.000 1.136 60 A HN 0.271 nan 8.150 nan 0.000 0.577 61 T N -2.019 112.544 114.554 0.016 0.000 3.113 61 T HA -0.041 5.026 4.350 1.195 0.000 0.263 61 T C 1.464 176.157 174.700 -0.011 0.000 1.143 61 T CA 1.470 63.584 62.100 0.024 0.000 1.090 61 T CB -0.071 68.806 68.868 0.016 0.000 0.922 61 T HN 0.338 nan 8.240 nan 0.000 0.521 62 S N 1.026 116.691 115.700 -0.059 0.000 2.528 62 S HA 0.103 5.290 4.470 1.195 0.000 0.219 62 S C 0.843 175.421 174.600 -0.036 0.000 0.985 62 S CA -0.086 58.029 58.200 -0.141 0.000 0.914 62 S CB -0.250 62.788 63.200 -0.271 0.000 0.776 62 S HN 0.615 nan 8.310 nan 0.000 0.526 63 T N 3.541 118.084 114.554 -0.019 0.000 2.933 63 T HA 0.006 5.073 4.350 1.195 0.000 0.306 63 T C 0.081 174.700 174.700 -0.135 0.000 1.045 63 T CA 0.671 62.717 62.100 -0.090 0.000 1.143 63 T CB 0.260 69.004 68.868 -0.206 0.000 1.003 63 T HN 0.331 nan 8.240 nan 0.000 0.540 64 E N 1.668 121.796 120.200 -0.120 0.000 2.175 64 E HA 0.406 5.473 4.350 1.195 0.000 0.278 64 E C -1.002 175.417 176.600 -0.303 0.000 0.969 64 E CA -0.533 55.819 56.400 -0.081 0.000 0.796 64 E CB 1.030 30.793 29.700 0.105 0.000 1.104 64 E HN 0.557 nan 8.360 nan 0.000 0.395 65 Y N 0.990 121.340 120.300 0.083 0.000 2.562 65 Y HA 0.199 5.468 4.550 1.197 0.000 0.343 65 Y C 0.355 176.288 175.900 0.054 0.000 1.025 65 Y CA -1.016 57.124 58.100 0.066 0.000 1.082 65 Y CB 1.227 39.720 38.460 0.054 0.000 1.264 65 Y HN 0.562 nan 8.280 nan 0.000 0.478 66 D N -0.330 120.199 120.400 0.215 0.000 2.539 66 D HA 0.155 5.512 4.640 1.195 0.000 0.276 66 D C 0.652 177.021 176.300 0.115 0.000 1.206 66 D CA -0.729 53.350 54.000 0.133 0.000 1.081 66 D CB 0.507 41.364 40.800 0.096 0.000 1.142 66 D HN 0.589 nan 8.370 nan 0.000 0.595 67 K N -1.054 119.391 120.400 0.076 0.000 2.362 67 K HA -0.087 4.950 4.320 1.195 0.000 0.200 67 K C 0.066 176.693 176.600 0.046 0.000 1.046 67 K CA 1.056 57.375 56.287 0.054 0.000 0.952 67 K CB -0.140 32.385 32.500 0.041 0.000 0.753 67 K HN 0.220 nan 8.250 nan 0.000 0.466 68 D N 0.475 120.909 120.400 0.056 0.000 2.349 68 D HA 0.066 5.423 4.640 1.195 0.000 0.214 68 D C 0.839 177.167 176.300 0.047 0.000 1.063 68 D CA 0.830 54.857 54.000 0.045 0.000 0.847 68 D CB 0.805 41.632 40.800 0.046 0.000 0.933 68 D HN 0.516 nan 8.370 nan 0.000 0.513 69 G N 1.509 110.350 108.800 0.068 0.000 2.148 69 G HA2 -0.286 4.391 3.960 1.195 0.000 0.254 69 G HA3 -0.286 4.391 3.960 1.195 0.000 0.254 69 G C 0.078 175.088 174.900 0.184 0.000 0.981 69 G CA -0.154 44.974 45.100 0.048 0.000 0.670 69 G HN 0.343 nan 8.290 nan 0.000 0.528 70 N N -0.617 118.205 118.700 0.202 0.000 2.493 70 N HA 0.581 6.038 4.740 1.195 0.000 0.275 70 N C 0.417 176.076 175.510 0.248 0.000 1.186 70 N CA -0.674 52.500 53.050 0.207 0.000 0.978 70 N CB 0.990 39.544 38.487 0.110 0.000 1.184 70 N HN 0.224 nan 8.380 nan 0.000 0.487 71 I N 2.169 122.829 120.570 0.150 0.000 2.416 71 I HA 0.048 4.934 4.170 1.195 0.000 0.288 71 I C 0.789 176.895 176.117 -0.018 0.000 1.051 71 I CA 0.078 61.367 61.300 -0.019 0.000 1.375 71 I CB 0.539 38.521 38.000 -0.031 0.000 1.407 71 I HN 0.621 nan 8.210 nan 0.000 0.516 72 I N 2.180 122.725 120.570 -0.043 0.000 4.327 72 I HA 0.553 5.440 4.170 1.195 0.000 0.331 72 I C 0.540 176.655 176.117 -0.004 0.000 1.348 72 I CA -0.074 61.226 61.300 -0.001 0.000 1.152 72 I CB 0.633 38.658 38.000 0.041 0.000 1.151 72 I HN 0.420 nan 8.210 nan 0.000 0.410 73 G N 0.276 109.060 108.800 -0.026 0.000 2.734 73 G HA2 0.509 5.186 3.960 1.195 0.000 0.293 73 G HA3 0.509 5.186 3.960 1.195 0.000 0.293 73 G C -2.294 172.585 174.900 -0.034 0.000 1.422 73 G CA -0.379 44.720 45.100 -0.002 0.000 1.177 73 G HN 0.038 nan 8.290 nan 0.000 0.565 74 Y N 2.302 122.285 120.300 -0.528 0.000 2.472 74 Y HA 0.454 5.716 4.550 1.186 0.000 0.324 74 Y C 0.931 176.198 175.900 -1.056 0.000 1.160 74 Y CA -0.107 57.587 58.100 -0.677 0.000 1.381 74 Y CB 0.684 38.947 38.460 -0.329 0.000 1.125 74 Y HN 1.674 nan 8.280 nan 0.000 0.541 75 G N 2.143 109.762 108.800 -1.968 0.000 3.548 75 G HA2 -0.354 4.323 3.960 1.195 0.000 0.224 75 G HA3 -0.354 4.323 3.960 1.195 0.000 0.224 75 G C -0.428 174.027 174.900 -0.741 0.000 1.351 75 G CA 0.375 44.834 45.100 -1.069 0.000 0.905 75 G HN 0.676 nan 8.290 nan 0.000 0.561 76 L N 1.947 122.686 121.223 -0.806 0.000 2.312 76 L HA 0.809 5.866 4.340 1.195 0.000 0.281 76 L C 0.345 176.967 176.870 -0.414 0.000 1.070 76 L CA 0.783 55.227 54.840 -0.660 0.000 0.805 76 L CB 1.788 43.299 42.059 -0.914 0.000 1.174 76 L HN 0.607 nan 8.230 nan 0.000 0.434 77 T N 4.112 118.573 114.554 -0.154 0.000 2.900 77 T HA 0.428 5.495 4.350 1.195 0.000 0.303 77 T C 0.711 175.510 174.700 0.165 0.000 1.142 77 T CA -0.615 61.493 62.100 0.013 0.000 1.007 77 T CB 0.842 69.800 68.868 0.150 0.000 1.156 77 T HN 0.565 nan 8.240 nan 0.000 0.490 78 L N 1.224 122.535 121.223 0.148 0.000 2.509 78 L HA 0.386 5.443 4.340 1.195 0.000 0.222 78 L C 1.469 178.471 176.870 0.220 0.000 1.123 78 L CA 0.106 55.068 54.840 0.203 0.000 0.856 78 L CB -0.094 42.034 42.059 0.115 0.000 0.985 78 L HN 0.379 nan 8.230 nan 0.000 0.456 79 R N 2.007 122.589 120.500 0.138 0.000 2.254 79 R HA 0.108 5.165 4.340 1.195 0.000 0.318 79 R C 0.261 176.418 176.300 -0.239 0.000 1.031 79 R CA -0.354 55.747 56.100 0.002 0.000 0.905 79 R CB 0.760 31.089 30.300 0.049 0.000 1.050 79 R HN 0.056 nan 8.270 nan 0.000 0.456 80 E N 2.983 122.841 120.200 -0.571 0.000 2.529 80 E HA -0.064 5.003 4.350 1.195 0.000 0.259 80 E C -0.752 175.551 176.600 -0.495 0.000 0.966 80 E CA 0.516 56.235 56.400 -1.134 0.000 0.937 80 E CB 0.607 29.903 29.700 -0.673 0.000 0.923 80 E HN 0.703 nan 8.360 nan 0.000 0.468 81 T N 0.366 114.711 114.554 -0.349 0.000 2.742 81 T HA 0.280 5.346 4.350 1.195 0.000 0.282 81 T C 0.612 175.366 174.700 0.090 0.000 1.025 81 T CA -0.489 61.637 62.100 0.043 0.000 1.020 81 T CB 1.312 70.360 68.868 0.299 0.000 1.317 81 T HN 0.236 nan 8.240 nan 0.000 0.538 82 S N -0.432 115.266 115.700 -0.003 0.000 2.607 82 S HA 0.146 5.333 4.470 1.195 0.000 0.224 82 S C -0.616 173.748 174.600 -0.395 0.000 0.969 82 S CA 0.180 58.242 58.200 -0.230 0.000 0.927 82 S CB -0.673 62.276 63.200 -0.419 0.000 0.772 82 S HN 0.605 nan 8.310 nan 0.000 0.533 83 Y N 1.121 121.578 120.300 0.262 0.000 2.575 83 Y HA 0.442 5.716 4.550 1.207 0.000 0.326 83 Y C -0.114 175.985 175.900 0.330 0.000 0.979 83 Y CA -1.011 57.255 58.100 0.276 0.000 1.286 83 Y CB 0.353 38.959 38.460 0.245 0.000 1.093 83 Y HN -0.199 nan 8.280 nan 0.000 0.501 84 V N 4.316 124.418 119.914 0.314 0.000 2.555 84 V HA 0.091 4.928 4.120 1.195 0.000 0.286 84 V C -0.502 175.705 176.094 0.189 0.000 1.044 84 V CA -0.258 62.136 62.300 0.156 0.000 1.026 84 V CB 0.734 32.584 31.823 0.044 0.000 0.981 84 V HN 0.586 nan 8.190 nan 0.000 0.480 85 F N 4.152 124.052 119.950 -0.083 0.000 2.646 85 F HA 0.446 5.690 4.527 1.196 0.000 0.364 85 F C 0.170 175.923 175.800 -0.079 0.000 1.137 85 F CA -0.456 57.538 58.000 -0.011 0.000 1.085 85 F CB 1.015 40.063 39.000 0.080 0.000 1.331 85 F HN 0.553 nan 8.300 nan 0.000 0.472 86 E N 7.646 127.672 120.200 -0.290 0.000 2.115 86 E HA 0.506 5.573 4.350 1.195 0.000 0.282 86 E C -0.673 175.747 176.600 -0.300 0.000 0.987 86 E CA -0.558 55.702 56.400 -0.232 0.000 0.797 86 E CB 1.829 31.427 29.700 -0.170 0.000 1.086 86 E HN 0.613 nan 8.360 nan 0.000 0.397 87 I N -0.729 119.729 120.570 -0.186 0.000 2.686 87 I HA 0.410 5.297 4.170 1.195 0.000 0.295 87 I C -0.256 175.819 176.117 -0.071 0.000 1.114 87 I CA -1.055 60.158 61.300 -0.146 0.000 1.038 87 I CB 2.009 39.952 38.000 -0.096 0.000 1.238 87 I HN 0.285 nan 8.210 nan 0.000 0.420 88 D N 3.689 124.052 120.400 -0.062 0.000 2.737 88 D HA -0.235 5.121 4.640 1.195 0.000 0.233 88 D C 0.232 176.508 176.300 -0.040 0.000 1.155 88 D CA 1.832 55.808 54.000 -0.041 0.000 0.667 88 D CB -0.673 40.112 40.800 -0.025 0.000 1.060 88 D HN 0.943 nan 8.370 nan 0.000 0.427 89 D N -1.991 118.378 120.400 -0.052 0.000 3.079 89 D HA -0.240 5.117 4.640 1.195 0.000 0.214 89 D C 0.180 176.456 176.300 -0.040 0.000 1.145 89 D CA 1.097 55.070 54.000 -0.046 0.000 0.958 89 D CB -0.906 39.873 40.800 -0.033 0.000 1.117 89 D HN 0.591 nan 8.370 nan 0.000 0.416 90 R N 0.347 120.822 120.500 -0.043 0.000 2.589 90 R HA 0.480 5.537 4.340 1.195 0.000 0.293 90 R C 0.512 176.776 176.300 -0.060 0.000 0.963 90 R CA -0.745 55.334 56.100 -0.034 0.000 0.905 90 R CB 2.038 32.329 30.300 -0.015 0.000 1.144 90 R HN -0.065 nan 8.270 nan 0.000 0.459 91 R N 4.344 124.800 120.500 -0.072 0.000 2.248 91 R HA 0.252 5.308 4.340 1.195 0.000 0.337 91 R C -0.609 175.541 176.300 -0.250 0.000 1.106 91 R CA -0.067 55.935 56.100 -0.164 0.000 0.959 91 R CB 0.064 30.281 30.300 -0.138 0.000 1.075 91 R HN 0.503 nan 8.270 nan 0.000 0.480 92 L N 3.703 124.785 121.223 -0.236 0.000 2.421 92 L HA 0.616 5.673 4.340 1.195 0.000 0.267 92 L C -0.780 175.852 176.870 -0.397 0.000 1.036 92 L CA -1.257 53.483 54.840 -0.167 0.000 0.829 92 L CB 0.951 43.065 42.059 0.092 0.000 1.437 92 L HN 0.459 nan 8.230 nan 0.000 0.488 93 Y N -0.901 119.507 120.300 0.180 0.000 2.609 93 Y HA 0.731 5.997 4.550 1.193 0.000 0.342 93 Y C -0.161 175.824 175.900 0.141 0.000 1.058 93 Y CA -0.893 57.333 58.100 0.210 0.000 1.055 93 Y CB 2.058 40.633 38.460 0.192 0.000 1.292 93 Y HN 0.540 nan 8.280 nan 0.000 0.476 94 A N 0.070 123.123 122.820 0.388 0.000 2.423 94 A HA 0.541 5.578 4.320 1.195 0.000 0.304 94 A C -0.706 177.102 177.584 0.373 0.000 1.104 94 A CA -0.734 51.444 52.037 0.236 0.000 0.757 94 A CB 0.677 19.745 19.000 0.114 0.000 1.313 94 A HN 0.879 nan 8.150 nan 0.000 0.423 95 W N 0.467 121.821 121.300 0.091 0.000 2.467 95 W HA 0.140 5.513 4.660 1.190 0.000 0.275 95 W C 0.978 177.407 176.519 -0.150 0.000 1.239 95 W CA 0.445 57.808 57.345 0.029 0.000 1.266 95 W CB -1.054 28.417 29.460 0.018 0.000 1.112 95 W HN 0.995 nan 8.180 nan 0.000 0.576 96 C N -4.158 114.994 119.300 -0.246 0.000 3.320 96 C HA 0.795 5.971 4.460 1.195 0.000 0.335 96 C C 1.623 175.894 174.990 -1.198 0.000 1.430 96 C CA -0.687 57.814 59.018 -0.862 0.000 1.271 96 C CB 1.092 28.558 27.740 -0.456 0.000 1.609 96 C HN 0.136 nan 8.230 nan 0.000 0.457 97 A N 0.191 122.189 122.820 -1.371 0.000 1.877 97 A HA -0.046 4.991 4.320 1.195 0.000 0.216 97 A C 1.893 179.079 177.584 -0.664 0.000 1.186 97 A CA 2.192 53.504 52.037 -1.208 0.000 0.620 97 A CB -0.779 17.242 19.000 -1.632 0.000 0.822 97 A HN 1.348 nan 8.150 nan 0.000 0.443 98 L N 0.134 121.050 121.223 -0.512 0.000 2.127 98 L HA -0.175 4.882 4.340 1.195 0.000 0.211 98 L C 1.581 178.221 176.870 -0.384 0.000 1.089 98 L CA 2.296 56.947 54.840 -0.316 0.000 0.757 98 L CB -0.701 41.249 42.059 -0.182 0.000 0.899 98 L HN 0.341 nan 8.230 nan 0.000 0.434 99 D N -0.955 119.145 120.400 -0.500 0.000 2.117 99 D HA -0.184 5.173 4.640 1.195 0.000 0.197 99 D C 2.174 177.911 176.300 -0.939 0.000 0.987 99 D CA 1.947 55.403 54.000 -0.907 0.000 0.829 99 D CB -0.364 39.987 40.800 -0.749 0.000 0.961 99 D HN 0.539 nan 8.370 nan 0.000 0.460 100 T N -1.245 113.088 114.554 -0.367 0.000 2.977 100 T HA -0.078 4.988 4.350 1.195 0.000 0.271 100 T C 2.071 176.882 174.700 0.186 0.000 1.105 100 T CA 0.648 62.799 62.100 0.084 0.000 1.116 100 T CB -0.335 68.764 68.868 0.385 0.000 0.878 100 T HN 0.153 nan 8.240 nan 0.000 0.509 101 L N -0.947 120.291 121.223 0.024 0.000 2.416 101 L HA 0.377 5.434 4.340 1.195 0.000 0.216 101 L C 2.379 179.248 176.870 -0.003 0.000 1.098 101 L CA 0.380 55.307 54.840 0.144 0.000 0.840 101 L CB -0.196 41.952 42.059 0.149 0.000 0.981 101 L HN 0.240 nan 8.230 nan 0.000 0.462 102 I N -1.282 119.167 120.570 -0.201 0.000 2.731 102 I HA -0.109 4.778 4.170 1.195 0.000 0.260 102 I C 2.127 178.253 176.117 0.015 0.000 1.138 102 I CA 0.567 61.760 61.300 -0.178 0.000 1.461 102 I CB 0.022 37.842 38.000 -0.299 0.000 1.128 102 I HN 0.021 nan 8.210 nan 0.000 0.438 103 F N 1.288 121.257 119.950 0.031 0.000 2.134 103 F HA -0.064 5.186 4.527 1.205 0.000 0.299 103 F C -0.335 175.564 175.800 0.165 0.000 1.097 103 F CA 0.788 58.806 58.000 0.029 0.000 1.264 103 F CB -2.670 36.215 39.000 -0.192 0.000 1.001 103 F HN 0.062 nan 8.300 nan 0.000 0.479 104 P HA -0.193 nan 4.420 nan 0.000 0.216 104 P C 1.670 179.096 177.300 0.211 0.000 1.153 104 P CA 2.452 65.749 63.100 0.328 0.000 0.858 104 P CB -0.186 31.684 31.700 0.283 0.000 0.789 105 A N -0.772 122.157 122.820 0.182 0.000 1.902 105 A HA -0.160 4.877 4.320 1.195 0.000 0.217 105 A C 2.217 179.860 177.584 0.099 0.000 1.181 105 A CA 1.457 53.566 52.037 0.120 0.000 0.623 105 A CB -1.612 17.434 19.000 0.077 0.000 0.818 105 A HN 0.119 nan 8.150 nan 0.000 0.443 106 L N -0.294 121.004 121.223 0.126 0.000 2.109 106 L HA -0.068 4.989 4.340 1.195 0.000 0.207 106 L C 2.376 179.278 176.870 0.054 0.000 1.086 106 L CA 1.438 56.331 54.840 0.088 0.000 0.760 106 L CB -0.453 41.682 42.059 0.127 0.000 0.910 106 L HN 0.674 nan 8.230 nan 0.000 0.437 107 I N -3.402 117.218 120.570 0.082 0.000 3.860 107 I HA 0.313 5.200 4.170 1.195 0.000 0.319 107 I C 1.207 177.353 176.117 0.048 0.000 1.279 107 I CA 0.554 61.881 61.300 0.045 0.000 1.220 107 I CB -0.219 37.812 38.000 0.053 0.000 1.027 107 I HN 0.241 nan 8.210 nan 0.000 0.428 108 G N 2.450 111.289 108.800 0.065 0.000 2.221 108 G HA2 -0.223 4.454 3.960 1.195 0.000 0.265 108 G HA3 -0.223 4.454 3.960 1.195 0.000 0.265 108 G C -0.073 174.855 174.900 0.047 0.000 1.041 108 G CA 0.016 45.147 45.100 0.050 0.000 0.807 108 G HN 0.486 nan 8.290 nan 0.000 0.502 109 R N -0.996 119.543 120.500 0.066 0.000 2.808 109 R HA 0.630 5.686 4.340 1.195 0.000 0.272 109 R C -0.359 175.962 176.300 0.035 0.000 0.995 109 R CA -0.599 55.525 56.100 0.039 0.000 0.917 109 R CB 0.932 31.250 30.300 0.030 0.000 1.217 109 R HN 0.121 nan 8.270 nan 0.000 0.471 110 T N 1.092 115.639 114.554 -0.011 0.000 2.845 110 T HA 0.564 5.630 4.350 1.195 0.000 0.288 110 T C -0.281 174.340 174.700 -0.131 0.000 0.980 110 T CA -0.317 61.759 62.100 -0.041 0.000 1.071 110 T CB 1.263 70.106 68.868 -0.042 0.000 0.941 110 T HN 0.592 nan 8.240 nan 0.000 0.487 111 A N 3.671 126.369 122.820 -0.204 0.000 2.350 111 A HA 0.760 5.797 4.320 1.195 0.000 0.324 111 A C -0.345 177.049 177.584 -0.316 0.000 1.118 111 A CA -1.037 50.733 52.037 -0.445 0.000 0.783 111 A CB 0.973 19.349 19.000 -1.041 0.000 1.236 111 A HN 0.640 nan 8.150 nan 0.000 0.457 112 R N 1.528 121.843 120.500 -0.308 0.000 2.229 112 R HA 0.499 5.556 4.340 1.195 0.000 0.328 112 R C -1.041 175.143 176.300 -0.194 0.000 1.009 112 R CA -0.440 55.537 56.100 -0.205 0.000 0.864 112 R CB 0.892 31.099 30.300 -0.156 0.000 1.085 112 R HN 0.384 nan 8.270 nan 0.000 0.453 113 V N 1.978 121.818 119.914 -0.123 0.000 2.483 113 V HA 0.453 5.290 4.120 1.195 0.000 0.295 113 V C 0.090 176.145 176.094 -0.065 0.000 1.035 113 V CA -0.519 61.766 62.300 -0.025 0.000 0.896 113 V CB 1.992 33.856 31.823 0.068 0.000 0.986 113 V HN 0.756 nan 8.190 nan 0.000 0.447 114 S N 2.418 118.109 115.700 -0.016 0.000 2.536 114 S HA 0.861 6.048 4.470 1.195 0.000 0.287 114 S C -0.405 174.156 174.600 -0.066 0.000 1.101 114 S CA -0.513 57.632 58.200 -0.092 0.000 0.950 114 S CB 2.061 65.199 63.200 -0.103 0.000 1.056 114 S HN 0.872 nan 8.310 nan 0.000 0.481 115 S N 0.556 116.134 115.700 -0.202 0.000 2.815 115 S HA 0.614 5.801 4.470 1.195 0.000 0.296 115 S C -2.153 172.145 174.600 -0.503 0.000 1.224 115 S CA -0.618 57.440 58.200 -0.237 0.000 0.938 115 S CB 0.541 63.774 63.200 0.056 0.000 1.285 115 S HN 0.791 nan 8.310 nan 0.000 0.549 116 H N -0.280 118.740 119.070 -0.082 0.000 2.768 116 H HA 0.491 5.764 4.556 1.195 0.000 0.371 116 H C -0.409 174.845 175.328 -0.123 0.000 1.151 116 H CA -0.412 55.581 56.048 -0.090 0.000 1.165 116 H CB 1.407 31.111 29.762 -0.096 0.000 1.722 116 H HN 0.717 nan 8.280 nan 0.000 0.543 117 C N 2.232 121.534 119.300 0.003 0.000 2.596 117 C HA 0.315 5.492 4.460 1.195 0.000 0.414 117 C C 1.849 176.696 174.990 -0.237 0.000 1.396 117 C CA 0.342 59.292 59.018 -0.114 0.000 1.698 117 C CB -1.512 26.222 27.740 -0.010 0.000 2.572 117 C HN 0.941 nan 8.230 nan 0.000 0.604 118 A N 4.319 126.759 122.820 -0.634 0.000 2.066 118 A HA 0.225 5.262 4.320 1.195 0.000 0.218 118 A C 2.126 179.540 177.584 -0.284 0.000 1.157 118 A CA 1.745 53.372 52.037 -0.683 0.000 0.670 118 A CB -0.366 17.779 19.000 -1.425 0.000 0.804 118 A HN 1.430 nan 8.150 nan 0.000 0.453 119 A N -1.119 121.662 122.820 -0.065 0.000 2.085 119 A HA 0.190 5.227 4.320 1.195 0.000 0.208 119 A C 2.043 179.712 177.584 0.141 0.000 1.191 119 A CA 1.709 53.870 52.037 0.207 0.000 0.799 119 A CB -0.254 18.969 19.000 0.372 0.000 0.877 119 A HN 0.678 nan 8.150 nan 0.000 0.473 120 T N -6.017 108.586 114.554 0.082 0.000 3.003 120 T HA 0.421 5.487 4.350 1.195 0.000 0.261 120 T C 1.434 176.154 174.700 0.033 0.000 1.003 120 T CA 1.132 63.271 62.100 0.066 0.000 0.917 120 T CB 0.415 69.326 68.868 0.072 0.000 1.084 120 T HN 1.610 nan 8.240 nan 0.000 0.522 121 G N 1.841 110.648 108.800 0.011 0.000 2.189 121 G HA2 -0.127 4.549 3.960 1.195 0.000 0.267 121 G HA3 -0.127 4.549 3.960 1.195 0.000 0.267 121 G C 0.444 175.378 174.900 0.056 0.000 0.975 121 G CA 0.064 45.161 45.100 -0.005 0.000 0.644 121 G HN 1.325 nan 8.290 nan 0.000 0.537 122 A N 0.943 123.799 122.820 0.060 0.000 2.498 122 A HA 0.585 5.622 4.320 1.195 0.000 0.239 122 A C -1.371 176.270 177.584 0.096 0.000 1.068 122 A CA -0.322 51.757 52.037 0.069 0.000 0.766 122 A CB 0.181 19.205 19.000 0.040 0.000 1.003 122 A HN 0.224 nan 8.150 nan 0.000 0.497 123 P HA 0.283 nan 4.420 nan 0.000 0.268 123 P C -0.497 176.745 177.300 -0.096 0.000 1.204 123 P CA 0.083 63.168 63.100 -0.024 0.000 0.768 123 P CB 0.717 32.405 31.700 -0.020 0.000 0.842 124 V N 0.142 119.944 119.914 -0.186 0.000 2.823 124 V HA 0.941 5.778 4.120 1.195 0.000 0.312 124 V C -0.463 175.482 176.094 -0.249 0.000 1.072 124 V CA -0.902 61.280 62.300 -0.198 0.000 0.937 124 V CB 1.977 33.672 31.823 -0.214 0.000 1.013 124 V HN 0.678 nan 8.190 nan 0.000 0.430 125 S N 3.796 119.348 115.700 -0.246 0.000 2.570 125 S HA 0.921 6.108 4.470 1.195 0.000 0.270 125 S C -1.084 173.369 174.600 -0.245 0.000 1.149 125 S CA -0.760 57.299 58.200 -0.235 0.000 0.837 125 S CB 1.813 64.916 63.200 -0.162 0.000 1.124 125 S HN 1.968 nan 8.310 nan 0.000 0.465 126 L N -1.367 119.723 121.223 -0.222 0.000 2.622 126 L HA 0.833 5.889 4.340 1.195 0.000 0.258 126 L C -1.229 175.554 176.870 -0.145 0.000 0.996 126 L CA -0.986 53.738 54.840 -0.194 0.000 0.858 126 L CB 1.728 43.641 42.059 -0.244 0.000 1.449 126 L HN 0.619 nan 8.230 nan 0.000 0.411 127 T N 1.291 115.767 114.554 -0.129 0.000 2.779 127 T HA 0.653 5.720 4.350 1.195 0.000 0.280 127 T C -0.483 174.155 174.700 -0.103 0.000 0.987 127 T CA -0.439 61.593 62.100 -0.113 0.000 0.966 127 T CB 1.845 70.654 68.868 -0.100 0.000 0.933 127 T HN 0.421 nan 8.240 nan 0.000 0.442 128 V N 3.595 123.466 119.914 -0.071 0.000 2.444 128 V HA 0.590 5.427 4.120 1.195 0.000 0.294 128 V C 0.384 176.492 176.094 0.023 0.000 1.022 128 V CA -0.919 61.373 62.300 -0.014 0.000 0.850 128 V CB 1.519 33.407 31.823 0.110 0.000 0.992 128 V HN 1.022 nan 8.190 nan 0.000 0.426 129 S N 4.987 120.701 115.700 0.025 0.000 2.730 129 S HA 0.563 5.750 4.470 1.195 0.000 0.284 129 S C -1.903 172.788 174.600 0.152 0.000 1.153 129 S CA -1.511 56.723 58.200 0.057 0.000 0.995 129 S CB 1.758 64.970 63.200 0.021 0.000 1.058 129 S HN 0.438 nan 8.310 nan 0.000 0.552 130 P HA -0.039 nan 4.420 nan 0.000 0.221 130 P C 1.120 178.548 177.300 0.214 0.000 1.145 130 P CA 1.373 64.570 63.100 0.160 0.000 0.795 130 P CB -0.050 31.710 31.700 0.100 0.000 0.775 131 S N -3.907 111.914 115.700 0.200 0.000 2.520 131 S HA 0.256 5.443 4.470 1.195 0.000 0.219 131 S C 0.462 175.222 174.600 0.267 0.000 1.028 131 S CA -0.095 58.236 58.200 0.217 0.000 0.921 131 S CB 0.235 63.504 63.200 0.115 0.000 0.844 131 S HN -0.035 nan 8.310 nan 0.000 0.495 132 E N 0.029 120.292 120.200 0.106 0.000 2.409 132 E HA 0.462 5.529 4.350 1.195 0.000 0.280 132 E C -1.805 174.476 176.600 -0.532 0.000 1.079 132 E CA -0.622 55.596 56.400 -0.303 0.000 0.840 132 E CB 0.818 30.443 29.700 -0.125 0.000 1.309 132 E HN 0.263 nan 8.360 nan 0.000 0.447 133 I N 3.733 123.817 120.570 -0.810 0.000 2.452 133 I HA 0.043 4.930 4.170 1.195 0.000 0.287 133 I C 1.267 177.243 176.117 -0.234 0.000 1.079 133 I CA -0.110 60.890 61.300 -0.500 0.000 1.387 133 I CB 0.884 38.545 38.000 -0.565 0.000 1.404 133 I HN 0.444 nan 8.210 nan 0.000 0.522 134 Q N 5.135 124.838 119.800 -0.162 0.000 2.165 134 Q HA 0.247 5.304 4.340 1.195 0.000 0.197 134 Q C 0.362 176.314 176.000 -0.079 0.000 0.952 134 Q CA 0.645 56.389 55.803 -0.097 0.000 0.848 134 Q CB 0.422 29.112 28.738 -0.080 0.000 0.931 134 Q HN 0.792 nan 8.270 nan 0.000 0.470 135 A N 0.051 122.812 122.820 -0.097 0.000 2.549 135 A HA 0.643 5.680 4.320 1.195 0.000 0.297 135 A C -1.249 176.269 177.584 -0.110 0.000 1.061 135 A CA -0.543 51.445 52.037 -0.082 0.000 0.690 135 A CB 1.965 20.920 19.000 -0.076 0.000 1.287 135 A HN -0.058 nan 8.150 nan 0.000 0.402 136 V N 0.986 120.847 119.914 -0.089 0.000 2.612 136 V HA 0.608 5.445 4.120 1.195 0.000 0.301 136 V C -0.603 175.440 176.094 -0.085 0.000 1.059 136 V CA -0.389 61.843 62.300 -0.113 0.000 0.886 136 V CB 1.591 33.357 31.823 -0.096 0.000 1.007 136 V HN 0.963 nan 8.190 nan 0.000 0.426 137 E N 6.082 126.215 120.200 -0.111 0.000 2.265 137 E HA 0.512 5.579 4.350 1.195 0.000 0.262 137 E C -2.789 173.753 176.600 -0.097 0.000 0.889 137 E CA -1.893 54.456 56.400 -0.085 0.000 0.789 137 E CB 3.232 32.883 29.700 -0.082 0.000 1.221 137 E HN 0.497 nan 8.360 nan 0.000 0.414 138 P HA 0.078 nan 4.420 nan 0.000 0.274 138 P C 0.137 177.426 177.300 -0.017 0.000 1.246 138 P CA -0.016 63.068 63.100 -0.028 0.000 0.795 138 P CB 1.329 33.025 31.700 -0.006 0.000 1.006 139 A N 2.189 125.009 122.820 0.000 0.000 1.978 139 A HA -0.067 4.970 4.320 1.195 0.000 0.220 139 A C 2.081 179.693 177.584 0.046 0.000 1.170 139 A CA 1.953 54.004 52.037 0.023 0.000 0.636 139 A CB -1.683 17.330 19.000 0.022 0.000 0.810 139 A HN 0.670 nan 8.150 nan 0.000 0.448 140 G N -1.310 107.514 108.800 0.039 0.000 3.181 140 G HA2 0.290 4.967 3.960 1.195 0.000 0.219 140 G HA3 0.290 4.967 3.960 1.195 0.000 0.219 140 G C 0.547 175.488 174.900 0.069 0.000 1.182 140 G CA -0.096 45.037 45.100 0.054 0.000 0.791 140 G HN 0.495 nan 8.290 nan 0.000 0.537 141 M N 1.433 121.069 119.600 0.060 0.000 2.235 141 M HA 0.349 5.546 4.480 1.195 0.000 0.336 141 M C 0.235 176.617 176.300 0.135 0.000 1.146 141 M CA 0.262 55.609 55.300 0.080 0.000 1.018 141 M CB 0.546 33.150 32.600 0.007 0.000 1.694 141 M HN 0.171 nan 8.290 nan 0.000 0.451 142 A N 4.577 127.521 122.820 0.206 0.000 2.435 142 A HA 0.881 5.918 4.320 1.195 0.000 0.296 142 A C -1.416 176.363 177.584 0.326 0.000 1.147 142 A CA -0.728 51.434 52.037 0.209 0.000 0.775 142 A CB 1.769 20.842 19.000 0.121 0.000 1.340 142 A HN 0.651 nan 8.150 nan 0.000 0.427 143 V N 0.829 120.869 119.914 0.209 0.000 2.841 143 V HA 0.575 5.412 4.120 1.195 0.000 0.310 143 V C 0.078 176.214 176.094 0.069 0.000 1.090 143 V CA -0.378 62.011 62.300 0.147 0.000 0.930 143 V CB 2.158 33.982 31.823 0.001 0.000 1.014 143 V HN 1.167 nan 8.190 nan 0.000 0.425 144 S N 4.950 120.717 115.700 0.111 0.000 2.578 144 S HA 0.871 6.058 4.470 1.195 0.000 0.283 144 S C -0.818 173.725 174.600 -0.094 0.000 1.195 144 S CA -0.647 57.571 58.200 0.030 0.000 1.050 144 S CB 1.249 64.544 63.200 0.159 0.000 1.012 144 S HN 0.528 nan 8.310 nan 0.000 0.511 145 L N 1.982 123.144 121.223 -0.100 0.000 2.370 145 L HA 0.803 5.860 4.340 1.195 0.000 0.266 145 L C -0.607 176.278 176.870 0.025 0.000 1.002 145 L CA -1.177 53.574 54.840 -0.149 0.000 0.818 145 L CB 2.221 44.077 42.059 -0.338 0.000 1.325 145 L HN 0.757 nan 8.230 nan 0.000 0.418 146 V N 0.168 120.146 119.914 0.107 0.000 3.040 146 V HA 0.620 5.457 4.120 1.195 0.000 0.312 146 V C -1.083 175.268 176.094 0.430 0.000 1.115 146 V CA -0.890 61.552 62.300 0.237 0.000 0.998 146 V CB 2.361 34.233 31.823 0.082 0.000 1.042 146 V HN 0.590 nan 8.190 nan 0.000 0.433 147 L N 4.206 125.585 121.223 0.259 0.000 2.387 147 L HA 0.706 5.763 4.340 1.195 0.000 0.259 147 L C -2.313 174.605 176.870 0.079 0.000 1.050 147 L CA -1.342 53.556 54.840 0.097 0.000 0.922 147 L CB 0.537 42.515 42.059 -0.135 0.000 1.280 147 L HN 0.667 nan 8.230 nan 0.000 0.449 153 D N -0.475 119.927 120.400 0.004 0.000 2.505 153 D HA 0.461 5.817 4.640 1.195 0.000 0.250 153 D C 0.834 177.131 176.300 -0.006 0.000 1.164 153 D CA 0.290 54.278 54.000 -0.019 0.000 0.870 153 D CB 1.987 42.759 40.800 -0.047 0.000 1.160 153 D HN 0.220 nan 8.370 nan 0.000 0.549 154 V N 5.120 125.038 119.914 0.006 0.000 2.392 154 V HA -0.196 4.641 4.120 1.195 0.000 0.249 154 V C 2.181 178.311 176.094 0.061 0.000 1.059 154 V CA 2.027 64.358 62.300 0.051 0.000 1.051 154 V CB -0.272 31.588 31.823 0.061 0.000 0.658 154 V HN 0.645 nan 8.190 nan 0.000 0.455 155 R N -1.071 119.383 120.500 -0.077 0.000 2.075 155 R HA -0.184 4.873 4.340 1.195 0.000 0.232 155 R C 2.359 178.566 176.300 -0.155 0.000 1.126 155 R CA 1.922 57.899 56.100 -0.204 0.000 0.963 155 R CB -0.173 29.761 30.300 -0.609 0.000 0.858 155 R HN 0.478 nan 8.270 nan 0.000 0.435 156 Q N -0.464 119.265 119.800 -0.118 0.000 2.172 156 Q HA -0.044 5.013 4.340 1.195 0.000 0.200 156 Q C 1.896 177.898 176.000 0.003 0.000 0.964 156 Q CA 1.818 57.572 55.803 -0.083 0.000 0.855 156 Q CB 0.317 29.023 28.738 -0.052 0.000 0.918 156 Q HN 0.424 nan 8.270 nan 0.000 0.444 157 S N -1.989 113.763 115.700 0.086 0.000 2.492 157 S HA 0.127 5.314 4.470 1.195 0.000 0.218 157 S C 1.377 176.180 174.600 0.339 0.000 1.016 157 S CA -0.151 58.174 58.200 0.208 0.000 0.916 157 S CB 0.016 63.308 63.200 0.153 0.000 0.791 157 S HN 0.320 nan 8.310 nan 0.000 0.513 158 F N 0.856 120.853 119.950 0.078 0.000 2.423 158 F HA 0.293 5.547 4.527 1.211 0.000 0.269 158 F C 2.126 177.906 175.800 -0.033 0.000 0.880 158 F CA 0.123 58.169 58.000 0.075 0.000 1.134 158 F CB -0.379 38.639 39.000 0.029 0.000 1.143 158 F HN 0.199 nan 8.300 nan 0.000 0.802 159 C N 1.598 120.935 119.300 0.061 0.000 2.401 159 C HA -0.247 4.930 4.460 1.195 0.000 0.276 159 C C 3.145 177.945 174.990 -0.317 0.000 1.233 159 C CA 1.172 60.124 59.018 -0.111 0.000 1.753 159 C CB -1.994 25.767 27.740 0.036 0.000 2.029 159 C HN 0.823 nan 8.230 nan 0.000 0.478 160 C N -0.214 118.872 119.300 -0.356 0.000 2.409 160 C HA -0.124 5.053 4.460 1.195 0.000 0.284 160 C C 2.057 176.708 174.990 -0.566 0.000 1.354 160 C CA 1.009 59.757 59.018 -0.450 0.000 1.787 160 C CB -1.906 25.542 27.740 -0.486 0.000 1.900 160 C HN 0.709 nan 8.230 nan 0.000 0.520 161 H N -0.408 118.499 119.070 -0.271 0.000 2.755 161 H HA 0.375 5.646 4.556 1.191 0.000 0.273 161 H C 0.059 175.097 175.328 -0.484 0.000 1.055 161 H CA 0.105 56.029 56.048 -0.206 0.000 1.191 161 H CB 0.235 29.979 29.762 -0.031 0.000 1.536 161 H HN 0.368 nan 8.280 nan 0.000 0.529 162 V N 4.276 123.773 119.914 -0.696 0.000 2.277 162 V HA 0.170 5.006 4.120 1.195 0.000 0.269 162 V C -0.014 175.651 176.094 -0.714 0.000 1.036 162 V CA -0.461 61.446 62.300 -0.656 0.000 0.821 162 V CB 0.487 31.842 31.823 -0.779 0.000 1.052 162 V HN 0.355 nan 8.190 nan 0.000 0.462 163 H N 3.185 122.072 119.070 -0.304 0.000 2.797 163 H HA 0.546 5.822 4.556 1.200 0.000 0.362 163 H C -0.901 174.121 175.328 -0.511 0.000 1.183 163 H CA -0.706 55.110 56.048 -0.388 0.000 1.197 163 H CB 1.922 31.276 29.762 -0.680 0.000 1.835 163 H HN 0.347 nan 8.280 nan 0.000 0.567 164 F N 0.508 120.382 119.950 -0.127 0.000 2.371 164 F HA 0.336 5.581 4.527 1.196 0.000 0.329 164 F C -0.099 175.361 175.800 -0.566 0.000 1.107 164 F CA -0.124 57.774 58.000 -0.169 0.000 1.137 164 F CB 0.545 39.521 39.000 -0.041 0.000 1.214 164 F HN 0.262 nan 8.300 nan 0.000 0.536 165 F N -0.424 119.606 119.950 0.134 0.000 2.599 165 F HA 0.510 5.751 4.527 1.190 0.000 0.311 165 F C 0.777 176.594 175.800 0.028 0.000 1.076 165 F CA -0.988 57.013 58.000 0.002 0.000 0.937 165 F CB 1.633 40.583 39.000 -0.083 0.000 1.282 165 F HN 0.470 nan 8.300 nan 0.000 0.460 166 A N 0.832 123.766 122.820 0.191 0.000 1.972 166 A HA 0.156 5.193 4.320 1.195 0.000 0.219 166 A C 0.704 178.349 177.584 0.103 0.000 1.169 166 A CA 1.658 53.760 52.037 0.107 0.000 0.635 166 A CB -0.487 18.560 19.000 0.079 0.000 0.810 166 A HN 0.756 nan 8.150 nan 0.000 0.446 167 S N -3.886 111.887 115.700 0.123 0.000 2.625 167 S HA 0.448 5.635 4.470 1.195 0.000 0.271 167 S C 0.463 175.099 174.600 0.060 0.000 1.161 167 S CA -0.045 58.204 58.200 0.082 0.000 0.820 167 S CB 1.131 64.366 63.200 0.059 0.000 1.137 167 S HN 0.184 nan 8.310 nan 0.000 0.470 168 V N 1.407 121.342 119.914 0.036 0.000 2.358 168 V HA 0.008 4.844 4.120 1.195 0.000 0.246 168 V C -1.006 175.077 176.094 -0.018 0.000 1.047 168 V CA 1.775 64.075 62.300 -0.001 0.000 1.035 168 V CB -1.727 30.103 31.823 0.011 0.000 0.658 168 V HN 0.712 nan 8.190 nan 0.000 0.452 169 P HA -0.109 nan 4.420 nan 0.000 0.216 169 P C 1.877 179.188 177.300 0.018 0.000 1.153 169 P CA 1.611 64.719 63.100 0.013 0.000 0.848 169 P CB -0.192 31.523 31.700 0.024 0.000 0.787 170 T N -0.481 114.092 114.554 0.033 0.000 2.684 170 T HA -0.191 4.876 4.350 1.195 0.000 0.267 170 T C 1.855 176.567 174.700 0.020 0.000 1.036 170 T CA 1.906 64.045 62.100 0.065 0.000 1.148 170 T CB -0.928 68.004 68.868 0.107 0.000 0.863 170 T HN 0.051 nan 8.240 nan 0.000 0.436 171 A N 1.159 123.887 122.820 -0.155 0.000 1.930 171 A HA -0.087 4.950 4.320 1.195 0.000 0.217 171 A C 2.153 179.608 177.584 -0.215 0.000 1.175 171 A CA 1.604 53.286 52.037 -0.591 0.000 0.627 171 A CB -0.491 17.971 19.000 -0.896 0.000 0.815 171 A HN 0.575 nan 8.150 nan 0.000 0.443 172 E N -0.274 119.873 120.200 -0.088 0.000 2.110 172 E HA -0.198 4.868 4.350 1.195 0.000 0.193 172 E C 1.534 178.163 176.600 0.048 0.000 0.988 172 E CA 1.178 57.574 56.400 -0.007 0.000 0.804 172 E CB -0.174 29.523 29.700 -0.006 0.000 0.745 172 E HN 0.540 nan 8.360 nan 0.000 0.458 173 D N -0.137 120.303 120.400 0.066 0.000 2.104 173 D HA -0.178 5.179 4.640 1.195 0.000 0.194 173 D C 1.355 177.746 176.300 0.152 0.000 0.994 173 D CA 0.883 54.938 54.000 0.093 0.000 0.830 173 D CB -0.284 40.575 40.800 0.097 0.000 0.959 173 D HN 0.263 nan 8.370 nan 0.000 0.452 174 W N 1.601 122.901 121.300 -0.000 0.000 2.335 174 W HA -0.224 5.152 4.660 1.194 0.000 0.311 174 W C 2.255 178.861 176.519 0.145 0.000 1.213 174 W CA 2.527 59.923 57.345 0.085 0.000 1.274 174 W CB -0.401 29.100 29.460 0.067 0.000 1.148 174 W HN -0.025 nan 8.180 nan 0.000 0.498 175 A N 0.318 123.288 122.820 0.250 0.000 1.940 175 A HA -0.260 4.777 4.320 1.195 0.000 0.219 175 A C 2.080 179.641 177.584 -0.038 0.000 1.176 175 A CA 2.611 54.669 52.037 0.036 0.000 0.631 175 A CB -1.612 17.469 19.000 0.135 0.000 0.814 175 A HN 0.468 nan 8.150 nan 0.000 0.446 176 S N -0.766 114.930 115.700 -0.007 0.000 2.469 176 S HA -0.080 5.107 4.470 1.195 0.000 0.238 176 S C 1.233 175.785 174.600 -0.081 0.000 0.998 176 S CA 1.262 59.444 58.200 -0.030 0.000 0.957 176 S CB -0.129 63.065 63.200 -0.010 0.000 0.764 176 S HN 0.414 nan 8.310 nan 0.000 0.514 177 K N 0.751 121.070 120.400 -0.135 0.000 2.397 177 K HA 0.212 5.249 4.320 1.195 0.000 0.202 177 K C -0.610 175.685 176.600 -0.508 0.000 1.022 177 K CA 0.127 56.252 56.287 -0.269 0.000 1.141 177 K CB -0.051 32.276 32.500 -0.288 0.000 0.857 177 K HN 0.577 nan 8.250 nan 0.000 0.514 178 H N 0.588 119.448 119.070 -0.350 0.000 2.355 178 H HA 0.200 5.474 4.556 1.197 0.000 0.232 178 H C 0.750 175.957 175.328 -0.203 0.000 1.422 178 H CA -0.211 55.634 56.048 -0.338 0.000 1.261 178 H CB 0.710 30.138 29.762 -0.557 0.000 1.595 178 H HN -0.090 nan 8.280 nan 0.000 0.529 179 Q N 0.291 120.031 119.800 -0.100 0.000 2.364 179 Q HA -0.021 5.036 4.340 1.195 0.000 0.207 179 Q C 2.070 178.039 176.000 -0.052 0.000 0.970 179 Q CA 0.972 56.736 55.803 -0.064 0.000 0.888 179 Q CB 0.043 28.741 28.738 -0.067 0.000 0.951 179 Q HN 0.721 nan 8.270 nan 0.000 0.469 180 G N 0.276 109.040 108.800 -0.060 0.000 2.464 180 G HA2 -0.004 4.673 3.960 1.195 0.000 0.217 180 G HA3 -0.004 4.673 3.960 1.195 0.000 0.217 180 G C 0.669 175.534 174.900 -0.058 0.000 1.138 180 G CA -0.144 44.926 45.100 -0.050 0.000 0.793 180 G HN 0.196 nan 8.290 nan 0.000 0.539 181 L N 1.775 122.954 121.223 -0.074 0.000 2.319 181 L HA 0.259 5.316 4.340 1.195 0.000 0.280 181 L C -0.188 176.652 176.870 -0.050 0.000 1.099 181 L CA -0.602 54.169 54.840 -0.116 0.000 0.828 181 L CB 1.080 43.038 42.059 -0.169 0.000 1.150 181 L HN 0.039 nan 8.230 nan 0.000 0.442 182 E N 2.747 122.924 120.200 -0.037 0.000 2.223 182 E HA 0.199 5.266 4.350 1.195 0.000 0.282 182 E C 0.948 177.570 176.600 0.037 0.000 1.046 182 E CA 0.431 56.831 56.400 -0.000 0.000 0.857 182 E CB 1.422 31.121 29.700 -0.002 0.000 1.055 182 E HN 0.830 nan 8.360 nan 0.000 0.409 183 G N 2.830 111.662 108.800 0.054 0.000 2.143 183 G HA2 -0.293 4.384 3.960 1.195 0.000 0.248 183 G HA3 -0.293 4.384 3.960 1.195 0.000 0.248 183 G C 0.143 175.168 174.900 0.209 0.000 0.991 183 G CA 0.153 45.324 45.100 0.119 0.000 0.689 183 G HN 0.430 nan 8.290 nan 0.000 0.522 184 L N 0.949 122.245 121.223 0.121 0.000 2.559 184 L HA 0.559 5.616 4.340 1.195 0.000 0.274 184 L C 0.516 177.453 176.870 0.113 0.000 1.205 184 L CA 0.915 55.824 54.840 0.114 0.000 0.907 184 L CB 0.253 42.354 42.059 0.070 0.000 1.153 184 L HN 1.147 nan 8.230 nan 0.000 0.490 185 A N 5.998 128.867 122.820 0.081 0.000 2.539 185 A HA 0.795 5.832 4.320 1.195 0.000 0.296 185 A C -1.307 176.259 177.584 -0.031 0.000 1.073 185 A CA -0.679 51.370 52.037 0.021 0.000 0.700 185 A CB 1.256 20.246 19.000 -0.017 0.000 1.296 185 A HN 0.476 nan 8.150 nan 0.000 0.405 186 I N 2.110 122.656 120.570 -0.040 0.000 2.404 186 I HA 0.578 5.465 4.170 1.195 0.000 0.293 186 I C 0.033 176.120 176.117 -0.050 0.000 0.992 186 I CA -0.576 60.683 61.300 -0.069 0.000 1.149 186 I CB 1.007 38.948 38.000 -0.098 0.000 1.315 186 I HN 0.640 nan 8.210 nan 0.000 0.446 187 V N 2.616 122.506 119.914 -0.040 0.000 3.102 187 V HA 0.762 5.599 4.120 1.195 0.000 0.312 187 V C 0.190 176.305 176.094 0.036 0.000 1.135 187 V CA -0.896 61.398 62.300 -0.010 0.000 1.022 187 V CB 1.573 33.377 31.823 -0.032 0.000 1.056 187 V HN 0.821 nan 8.190 nan 0.000 0.436 188 S N 0.870 116.607 115.700 0.062 0.000 2.584 188 S HA 0.221 5.408 4.470 1.195 0.000 0.270 188 S C 1.022 175.694 174.600 0.121 0.000 1.346 188 S CA 0.384 58.645 58.200 0.102 0.000 1.018 188 S CB 1.372 64.646 63.200 0.123 0.000 0.899 188 S HN 1.634 nan 8.310 nan 0.000 0.542 189 V N 2.031 122.021 119.914 0.127 0.000 2.490 189 V HA -0.160 4.677 4.120 1.195 0.000 0.250 189 V C 2.287 178.413 176.094 0.053 0.000 1.061 189 V CA 1.863 64.225 62.300 0.103 0.000 1.064 189 V CB -1.173 30.684 31.823 0.057 0.000 0.670 189 V HN 0.977 nan 8.190 nan 0.000 0.461 190 H N -0.339 118.791 119.070 0.101 0.000 2.389 190 H HA -0.143 5.130 4.556 1.194 0.000 0.299 190 H C 2.284 177.702 175.328 0.150 0.000 1.081 190 H CA 1.942 58.053 56.048 0.106 0.000 1.345 190 H CB 0.102 29.893 29.762 0.049 0.000 1.393 190 H HN 0.639 nan 8.280 nan 0.000 0.520 191 E N 0.887 121.216 120.200 0.215 0.000 2.106 191 E HA -0.097 4.970 4.350 1.195 0.000 0.192 191 E C 2.396 179.067 176.600 0.119 0.000 0.984 191 E CA 0.878 57.365 56.400 0.145 0.000 0.806 191 E CB 0.048 29.803 29.700 0.091 0.000 0.750 191 E HN 0.360 nan 8.360 nan 0.000 0.458 192 A N 0.461 123.346 122.820 0.108 0.000 1.902 192 A HA -0.173 4.864 4.320 1.195 0.000 0.217 192 A C 2.024 179.669 177.584 0.100 0.000 1.181 192 A CA 1.303 53.382 52.037 0.069 0.000 0.623 192 A CB -0.912 18.121 19.000 0.055 0.000 0.818 192 A HN 0.528 nan 8.150 nan 0.000 0.443 193 F N 1.108 121.073 119.950 0.024 0.000 2.134 193 F HA -0.030 5.247 4.527 1.250 0.000 0.299 193 F C 2.313 178.144 175.800 0.053 0.000 1.097 193 F CA 1.519 59.536 58.000 0.029 0.000 1.264 193 F CB -0.604 38.406 39.000 0.016 0.000 1.001 193 F HN 0.212 nan 8.300 nan 0.000 0.479 194 G N 0.507 109.419 108.800 0.186 0.000 2.418 194 G HA2 -0.291 4.386 3.960 1.195 0.000 0.217 194 G HA3 -0.291 4.386 3.960 1.195 0.000 0.217 194 G C 1.591 176.502 174.900 0.019 0.000 1.158 194 G CA 0.956 46.117 45.100 0.101 0.000 0.771 194 G HN 0.443 nan 8.290 nan 0.000 0.545 195 L N 1.677 122.919 121.223 0.031 0.000 2.012 195 L HA 0.097 5.154 4.340 1.195 0.000 0.210 195 L C 2.749 179.629 176.870 0.015 0.000 1.073 195 L CA 2.555 57.417 54.840 0.037 0.000 0.748 195 L CB -1.079 40.997 42.059 0.027 0.000 0.891 195 L HN 0.150 nan 8.230 nan 0.000 0.431 196 G N -1.409 107.340 108.800 -0.086 0.000 2.440 196 G HA2 -0.299 4.378 3.960 1.195 0.000 0.218 196 G HA3 -0.299 4.378 3.960 1.195 0.000 0.218 196 G C 1.478 176.319 174.900 -0.099 0.000 1.154 196 G CA 0.867 45.888 45.100 -0.132 0.000 0.767 196 G HN 0.584 nan 8.290 nan 0.000 0.552 197 Q N -0.495 119.171 119.800 -0.224 0.000 2.084 197 Q HA -0.094 4.963 4.340 1.195 0.000 0.202 197 Q C 2.491 178.480 176.000 -0.018 0.000 0.978 197 Q CA 1.309 57.018 55.803 -0.156 0.000 0.844 197 Q CB -0.097 28.548 28.738 -0.155 0.000 0.898 197 Q HN 0.409 nan 8.270 nan 0.000 0.426 198 E N 0.388 120.613 120.200 0.042 0.000 2.106 198 E HA -0.163 4.904 4.350 1.195 0.000 0.192 198 E C 1.422 178.144 176.600 0.204 0.000 0.984 198 E CA 0.847 57.314 56.400 0.111 0.000 0.806 198 E CB -0.230 29.563 29.700 0.154 0.000 0.750 198 E HN 0.328 nan 8.360 nan 0.000 0.458 199 F N 1.109 121.091 119.950 0.053 0.000 2.075 199 F HA -0.198 4.337 4.527 0.014 0.000 0.297 199 F C 1.791 177.614 175.800 0.040 0.000 1.113 199 F CA 1.647 59.680 58.000 0.054 0.000 1.218 199 F CB -0.378 38.613 39.000 -0.015 0.000 0.984 199 F HN 0.030 nan 8.300 nan 0.000 0.472 200 N N 0.561 119.299 118.700 0.063 0.000 2.149 200 N HA -0.201 5.256 4.740 1.195 0.000 0.188 200 N C 2.031 177.467 175.510 -0.123 0.000 1.019 200 N CA 1.283 54.301 53.050 -0.054 0.000 0.857 200 N CB -0.530 37.971 38.487 0.024 0.000 0.997 200 N HN 0.374 nan 8.380 nan 0.000 0.426 201 R N -0.081 120.357 120.500 -0.102 0.000 2.062 201 R HA -0.070 4.987 4.340 1.195 0.000 0.231 201 R C 1.961 178.145 176.300 -0.194 0.000 1.136 201 R CA 1.155 57.166 56.100 -0.148 0.000 0.948 201 R CB -0.141 30.052 30.300 -0.178 0.000 0.845 201 R HN 0.390 nan 8.270 nan 0.000 0.430 202 H N 0.563 119.541 119.070 -0.154 0.000 2.353 202 H HA -0.161 5.072 4.556 1.128 0.000 0.300 202 H C 2.166 177.358 175.328 -0.227 0.000 1.090 202 H CA 1.620 57.568 56.048 -0.165 0.000 1.327 202 H CB -0.214 29.453 29.762 -0.159 0.000 1.383 202 H HN 0.251 nan 8.280 nan 0.000 0.508 203 L N 0.725 121.792 121.223 -0.260 0.000 1.970 203 L HA -0.202 4.855 4.340 1.195 0.000 0.212 203 L C 2.260 179.036 176.870 -0.157 0.000 1.071 203 L CA 1.308 55.959 54.840 -0.314 0.000 0.751 203 L CB -0.379 41.363 42.059 -0.529 0.000 0.889 203 L HN 0.197 nan 8.230 nan 0.000 0.432 204 L N -0.715 120.427 121.223 -0.135 0.000 2.362 204 L HA -0.125 4.932 4.340 1.195 0.000 0.219 204 L C 1.580 178.411 176.870 -0.065 0.000 1.134 204 L CA 0.227 55.017 54.840 -0.084 0.000 0.807 204 L CB -0.457 41.560 42.059 -0.071 0.000 0.927 204 L HN 0.453 nan 8.230 nan 0.000 0.447 205 Q N 0.000 119.757 119.800 -0.072 0.000 2.315 205 Q HA 0.000 5.057 4.340 1.195 0.000 0.214 205 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 205 Q CB 0.000 28.702 28.738 -0.061 0.000 1.108 205 Q HN 0.000 nan 8.270 nan 0.000 0.481