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 3f0p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTXXXXXXGT 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 RHLL 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 32.620 32.600 0.034 0.000 1.302 2 K N 4.837 125.297 120.400 0.100 0.000 2.316 2 K HA 0.410 5.359 4.320 1.047 0.000 0.289 2 K C 0.263 176.970 176.600 0.178 0.000 1.070 2 K CA -0.177 56.177 56.287 0.111 0.000 0.928 2 K CB 0.670 33.225 32.500 0.091 0.000 1.039 2 K HN 0.745 nan 8.250 nan 0.000 0.480 3 L N 2.422 123.747 121.223 0.169 0.000 2.592 3 L HA 0.053 5.021 4.340 1.047 0.000 0.227 3 L C 2.050 179.071 176.870 0.252 0.000 1.127 3 L CA 0.068 55.059 54.840 0.252 0.000 0.884 3 L CB -0.145 42.004 42.059 0.150 0.000 1.065 3 L HN 0.787 nan 8.230 nan 0.000 0.457 4 A N 1.537 124.448 122.820 0.151 0.000 1.892 4 A HA -0.149 4.799 4.320 1.047 0.000 0.218 4 A C -0.085 177.523 177.584 0.040 0.000 1.188 4 A CA 1.827 53.917 52.037 0.088 0.000 0.631 4 A CB -1.652 17.381 19.000 0.055 0.000 0.822 4 A HN 0.277 nan 8.150 nan 0.000 0.447 5 P HA -0.134 nan 4.420 nan 0.000 0.217 5 P C 0.837 178.001 177.300 -0.226 0.000 1.150 5 P CA 1.174 64.168 63.100 -0.177 0.000 0.832 5 P CB -0.206 31.297 31.700 -0.329 0.000 0.787 6 Y N -0.886 119.435 120.300 0.034 0.000 2.263 6 Y HA -0.066 5.098 4.550 1.023 0.000 0.292 6 Y C 2.360 178.265 175.900 0.008 0.000 1.130 6 Y CA 0.757 58.880 58.100 0.039 0.000 1.179 6 Y CB -1.151 37.354 38.460 0.076 0.000 0.998 6 Y HN -0.135 nan 8.280 nan 0.000 0.532 7 I N -0.709 119.959 120.570 0.163 0.000 2.226 7 I HA -0.276 4.522 4.170 1.047 0.000 0.245 7 I C 2.296 178.426 176.117 0.022 0.000 1.100 7 I CA 1.031 62.398 61.300 0.111 0.000 1.374 7 I CB -0.451 37.611 38.000 0.102 0.000 1.057 7 I HN 0.214 nan 8.210 nan 0.000 0.413 8 L N 0.913 122.120 121.223 -0.027 0.000 2.042 8 L HA -0.196 4.772 4.340 1.047 0.000 0.210 8 L C 2.426 179.260 176.870 -0.060 0.000 1.076 8 L CA 1.981 56.780 54.840 -0.068 0.000 0.749 8 L CB -0.676 41.340 42.059 -0.071 0.000 0.893 8 L HN 0.139 nan 8.230 nan 0.000 0.432 9 E N -0.465 119.694 120.200 -0.069 0.000 2.158 9 E HA -0.111 4.867 4.350 1.047 0.000 0.191 9 E C 2.366 178.895 176.600 -0.118 0.000 0.982 9 E CA 0.938 57.285 56.400 -0.088 0.000 0.823 9 E CB -0.365 29.274 29.700 -0.101 0.000 0.766 9 E HN 0.506 nan 8.360 nan 0.000 0.468 10 L N 0.352 121.504 121.223 -0.118 0.000 2.012 10 L HA -0.183 4.786 4.340 1.047 0.000 0.210 10 L C 2.475 179.403 176.870 0.098 0.000 1.073 10 L CA 0.988 55.750 54.840 -0.129 0.000 0.748 10 L CB -0.352 41.648 42.059 -0.097 0.000 0.891 10 L HN 0.129 nan 8.230 nan 0.000 0.431 11 L N -1.152 120.140 121.223 0.116 0.000 2.056 11 L HA -0.098 4.871 4.340 1.047 0.000 0.207 11 L C 1.441 178.327 176.870 0.026 0.000 1.078 11 L CA 0.572 55.456 54.840 0.074 0.000 0.749 11 L CB -0.743 41.282 42.059 -0.056 0.000 0.901 11 L HN 0.250 nan 8.230 nan 0.000 0.433 20 T N -1.468 113.191 114.554 0.176 0.000 2.833 20 T HA 0.047 5.026 4.350 1.047 0.000 0.269 20 T C 2.536 177.328 174.700 0.154 0.000 1.054 20 T CA 2.309 64.521 62.100 0.186 0.000 1.135 20 T CB -0.225 68.750 68.868 0.178 0.000 0.869 20 T HN 1.458 nan 8.240 nan 0.000 0.466 21 A N 2.263 125.155 122.820 0.120 0.000 1.908 21 A HA -0.126 4.822 4.320 1.047 0.000 0.218 21 A C 2.242 179.857 177.584 0.052 0.000 1.181 21 A CA 1.784 53.865 52.037 0.074 0.000 0.627 21 A CB -0.817 18.207 19.000 0.040 0.000 0.818 21 A HN 0.641 nan 8.150 nan 0.000 0.445 22 D N -0.768 119.684 120.400 0.088 0.000 2.269 22 D HA -0.066 5.203 4.640 1.047 0.000 0.208 22 D C 1.621 177.847 176.300 -0.124 0.000 0.963 22 D CA 0.819 54.840 54.000 0.034 0.000 0.864 22 D CB 0.053 40.961 40.800 0.180 0.000 0.936 22 D HN 0.364 nan 8.370 nan 0.000 0.505 23 L N 0.929 122.086 121.223 -0.110 0.000 2.249 23 L HA 0.033 5.001 4.340 1.047 0.000 0.207 23 L C 1.981 178.711 176.870 -0.234 0.000 1.090 23 L CA 0.839 55.519 54.840 -0.266 0.000 0.802 23 L CB -0.685 41.258 42.059 -0.193 0.000 0.947 23 L HN -0.091 nan 8.230 nan 0.000 0.453 24 L N -0.931 120.230 121.223 -0.104 0.000 1.990 24 L HA -0.200 4.768 4.340 1.047 0.000 0.213 24 L C 2.395 179.198 176.870 -0.111 0.000 1.072 24 L CA 2.119 56.925 54.840 -0.057 0.000 0.755 24 L CB -0.788 41.342 42.059 0.117 0.000 0.889 24 L HN 0.093 nan 8.230 nan 0.000 0.432 25 V N 0.112 119.975 119.914 -0.084 0.000 2.295 25 V HA -0.186 4.562 4.120 1.047 0.000 0.246 25 V C -0.074 175.940 176.094 -0.133 0.000 1.049 25 V CA 2.273 64.521 62.300 -0.087 0.000 1.024 25 V CB -1.890 29.901 31.823 -0.055 0.000 0.648 25 V HN 0.380 nan 8.190 nan 0.000 0.447 26 P HA -0.137 nan 4.420 nan 0.000 0.217 26 P C 1.894 179.072 177.300 -0.203 0.000 1.150 26 P CA 1.133 64.123 63.100 -0.183 0.000 0.832 26 P CB -0.054 31.506 31.700 -0.234 0.000 0.787 27 L N -0.994 120.074 121.223 -0.259 0.000 2.056 27 L HA -0.096 4.873 4.340 1.047 0.000 0.207 27 L C 2.167 178.880 176.870 -0.262 0.000 1.078 27 L CA 1.701 56.362 54.840 -0.298 0.000 0.749 27 L CB -1.366 40.409 42.059 -0.473 0.000 0.901 27 L HN -0.135 nan 8.230 nan 0.000 0.433 28 L N -0.797 120.268 121.223 -0.262 0.000 2.046 28 L HA -0.215 4.753 4.340 1.047 0.000 0.208 28 L C 2.762 179.507 176.870 -0.208 0.000 1.077 28 L CA 1.409 56.069 54.840 -0.299 0.000 0.747 28 L CB -0.519 41.335 42.059 -0.342 0.000 0.896 28 L HN 0.250 nan 8.230 nan 0.000 0.432 29 R N -0.521 119.889 120.500 -0.151 0.000 2.115 29 R HA -0.124 4.844 4.340 1.047 0.000 0.230 29 R C 2.213 178.458 176.300 -0.092 0.000 1.111 29 R CA 0.830 56.871 56.100 -0.098 0.000 0.976 29 R CB -0.119 30.133 30.300 -0.080 0.000 0.870 29 R HN 0.333 nan 8.270 nan 0.000 0.445 30 E N 0.898 121.029 120.200 -0.115 0.000 2.046 30 E HA -0.105 4.873 4.350 1.047 0.000 0.190 30 E C 2.096 178.644 176.600 -0.088 0.000 0.982 30 E CA 0.895 57.237 56.400 -0.097 0.000 0.800 30 E CB -0.123 29.511 29.700 -0.111 0.000 0.756 30 E HN 0.306 nan 8.360 nan 0.000 0.449 31 L N 0.627 121.780 121.223 -0.118 0.000 2.191 31 L HA -0.111 4.857 4.340 1.047 0.000 0.212 31 L C 2.335 179.164 176.870 -0.068 0.000 1.103 31 L CA 0.848 55.626 54.840 -0.102 0.000 0.769 31 L CB -0.383 41.583 42.059 -0.154 0.000 0.908 31 L HN 0.041 nan 8.230 nan 0.000 0.438 32 A N -0.066 122.713 122.820 -0.069 0.000 2.070 32 A HA -0.185 4.763 4.320 1.047 0.000 0.220 32 A C 2.168 179.753 177.584 0.001 0.000 1.159 32 A CA 1.260 53.290 52.037 -0.013 0.000 0.656 32 A CB -0.297 18.704 19.000 0.002 0.000 0.800 32 A HN 0.356 nan 8.150 nan 0.000 0.453 33 K N -1.414 118.976 120.400 -0.016 0.000 2.439 33 K HA 0.141 5.089 4.320 1.047 0.000 0.197 33 K C 1.158 177.758 176.600 -0.001 0.000 1.041 33 K CA 0.508 56.789 56.287 -0.009 0.000 0.970 33 K CB -0.139 32.351 32.500 -0.018 0.000 0.773 33 K HN 0.668 nan 8.250 nan 0.000 0.479 34 G N 1.563 110.365 108.800 0.003 0.000 2.157 34 G HA2 -0.268 4.321 3.960 1.047 0.000 0.239 34 G HA3 -0.268 4.321 3.960 1.047 0.000 0.239 34 G C -0.150 174.763 174.900 0.021 0.000 0.982 34 G CA -0.084 45.026 45.100 0.018 0.000 0.650 34 G HN 0.262 nan 8.290 nan 0.000 0.527 35 R N -0.070 120.435 120.500 0.009 0.000 2.888 35 R HA 0.577 5.546 4.340 1.047 0.000 0.266 35 R C -2.697 173.607 176.300 0.007 0.000 1.020 35 R CA -2.093 54.015 56.100 0.013 0.000 0.963 35 R CB 1.503 31.807 30.300 0.008 0.000 1.197 35 R HN 0.014 nan 8.270 nan 0.000 0.481 36 P HA 0.036 nan 4.420 nan 0.000 0.269 36 P C -1.011 176.290 177.300 0.001 0.000 1.215 36 P CA -0.190 62.920 63.100 0.017 0.000 0.780 36 P CB 0.584 32.306 31.700 0.036 0.000 0.898 37 V N 1.948 121.856 119.914 -0.010 0.000 2.448 37 V HA 0.342 5.090 4.120 1.047 0.000 0.295 37 V C 0.405 176.497 176.094 -0.003 0.000 1.025 37 V CA -0.522 61.762 62.300 -0.027 0.000 0.859 37 V CB 1.395 33.175 31.823 -0.071 0.000 0.988 37 V HN 0.668 nan 8.190 nan 0.000 0.431 38 S N 4.813 120.514 115.700 0.001 0.000 2.610 38 S HA 0.410 5.508 4.470 1.047 0.000 0.273 38 S C 0.915 175.521 174.600 0.011 0.000 1.274 38 S CA -0.630 57.583 58.200 0.021 0.000 1.023 38 S CB 1.286 64.497 63.200 0.018 0.000 0.962 38 S HN 0.634 nan 8.310 nan 0.000 0.523 39 R N 0.378 120.899 120.500 0.036 0.000 2.120 39 R HA -0.074 4.894 4.340 1.047 0.000 0.234 39 R C 2.424 178.735 176.300 0.017 0.000 1.123 39 R CA 1.785 57.904 56.100 0.032 0.000 0.975 39 R CB -0.968 29.369 30.300 0.061 0.000 0.866 39 R HN 0.965 nan 8.270 nan 0.000 0.446 40 T N -2.361 112.203 114.554 0.016 0.000 2.821 40 T HA -0.076 4.902 4.350 1.047 0.000 0.267 40 T C 1.955 176.650 174.700 -0.008 0.000 1.046 40 T CA 1.593 63.700 62.100 0.011 0.000 1.139 40 T CB -0.374 68.502 68.868 0.013 0.000 0.871 40 T HN 0.043 nan 8.240 nan 0.000 0.454 41 T N 2.310 116.853 114.554 -0.019 0.000 2.708 41 T HA 0.086 5.064 4.350 1.047 0.000 0.266 41 T C 1.872 176.531 174.700 -0.069 0.000 1.037 41 T CA 1.318 63.395 62.100 -0.039 0.000 1.146 41 T CB -0.516 68.327 68.868 -0.041 0.000 0.865 41 T HN 0.303 nan 8.240 nan 0.000 0.435 42 L N 0.649 121.821 121.223 -0.084 0.000 2.017 42 L HA -0.084 4.885 4.340 1.047 0.000 0.208 42 L C 3.055 179.833 176.870 -0.154 0.000 1.073 42 L CA 1.261 56.014 54.840 -0.145 0.000 0.745 42 L CB -0.691 41.276 42.059 -0.154 0.000 0.894 42 L HN 0.238 nan 8.230 nan 0.000 0.432 43 A N 0.251 123.035 122.820 -0.060 0.000 1.978 43 A HA -0.151 4.798 4.320 1.047 0.000 0.220 43 A C 2.362 179.935 177.584 -0.019 0.000 1.170 43 A CA 1.811 53.852 52.037 0.006 0.000 0.636 43 A CB -1.151 17.893 19.000 0.073 0.000 0.810 43 A HN 0.474 nan 8.150 nan 0.000 0.448 44 G N -0.279 108.500 108.800 -0.036 0.000 2.403 44 G HA2 -0.095 4.494 3.960 1.047 0.000 0.216 44 G HA3 -0.095 4.494 3.960 1.047 0.000 0.216 44 G C 1.509 176.371 174.900 -0.062 0.000 1.154 44 G CA 0.990 46.071 45.100 -0.032 0.000 0.784 44 G HN 0.472 nan 8.290 nan 0.000 0.538 45 I N 0.272 120.778 120.570 -0.108 0.000 2.202 45 I HA -0.059 4.739 4.170 1.047 0.000 0.242 45 I C 2.320 178.332 176.117 -0.175 0.000 1.091 45 I CA 0.809 62.029 61.300 -0.133 0.000 1.368 45 I CB -0.058 37.846 38.000 -0.160 0.000 1.058 45 I HN 0.083 nan 8.210 nan 0.000 0.410 46 L N -0.211 120.837 121.223 -0.290 0.000 2.554 46 L HA 0.008 4.976 4.340 1.047 0.000 0.226 46 L C 0.266 177.045 176.870 -0.153 0.000 1.137 46 L CA 0.086 54.658 54.840 -0.445 0.000 0.863 46 L CB -0.507 40.829 42.059 -1.204 0.000 0.985 46 L HN 0.223 nan 8.230 nan 0.000 0.451 47 D N -0.244 120.139 120.400 -0.028 0.000 2.803 47 D HA -0.225 5.043 4.640 1.047 0.000 0.233 47 D C -1.035 175.458 176.300 0.323 0.000 1.182 47 D CA 0.528 54.593 54.000 0.107 0.000 0.726 47 D CB -0.508 40.346 40.800 0.089 0.000 0.987 47 D HN 0.077 nan 8.370 nan 0.000 0.412 48 W N 0.584 121.878 121.300 -0.011 0.000 2.706 48 W HA 0.507 5.793 4.660 1.044 0.000 0.346 48 W C -1.841 174.674 176.519 -0.006 0.000 1.071 48 W CA -2.331 55.009 57.345 -0.009 0.000 1.206 48 W CB 0.270 29.723 29.460 -0.011 0.000 1.413 48 W HN -0.013 nan 8.180 nan 0.000 0.542 49 P HA 0.168 nan 4.420 nan 0.000 0.271 49 P C 0.485 177.858 177.300 0.121 0.000 1.218 49 P CA 0.141 63.298 63.100 0.095 0.000 0.780 49 P CB 0.714 32.426 31.700 0.021 0.000 0.901 50 A N 2.454 125.327 122.820 0.089 0.000 1.958 50 A HA -0.272 4.677 4.320 1.047 0.000 0.221 50 A C 1.860 179.491 177.584 0.079 0.000 1.178 50 A CA 1.919 54.007 52.037 0.085 0.000 0.642 50 A CB -1.151 17.882 19.000 0.055 0.000 0.816 50 A HN 0.575 nan 8.150 nan 0.000 0.453 51 E N -0.762 119.466 120.200 0.047 0.000 2.118 51 E HA -0.166 4.812 4.350 1.047 0.000 0.195 51 E C 2.132 178.746 176.600 0.023 0.000 0.992 51 E CA 1.407 57.822 56.400 0.026 0.000 0.804 51 E CB -0.226 29.473 29.700 -0.001 0.000 0.741 51 E HN 0.680 nan 8.360 nan 0.000 0.458 52 R N 0.088 120.595 120.500 0.012 0.000 2.062 52 R HA -0.057 4.912 4.340 1.047 0.000 0.229 52 R C 2.059 178.451 176.300 0.152 0.000 1.128 52 R CA 0.937 57.002 56.100 -0.057 0.000 0.960 52 R CB -0.159 29.944 30.300 -0.328 0.000 0.855 52 R HN 0.059 nan 8.270 nan 0.000 0.432 53 V N 1.243 121.354 119.914 0.329 0.000 2.332 53 V HA -0.276 4.472 4.120 1.047 0.000 0.248 53 V C 2.455 178.665 176.094 0.194 0.000 1.055 53 V CA 2.043 64.542 62.300 0.330 0.000 1.038 53 V CB -0.796 31.161 31.823 0.224 0.000 0.651 53 V HN 0.553 nan 8.190 nan 0.000 0.450 54 A N -0.112 122.789 122.820 0.136 0.000 1.902 54 A HA -0.123 4.825 4.320 1.047 0.000 0.217 54 A C 2.427 180.072 177.584 0.101 0.000 1.181 54 A CA 2.137 54.236 52.037 0.104 0.000 0.623 54 A CB -0.783 18.258 19.000 0.068 0.000 0.818 54 A HN 0.589 nan 8.150 nan 0.000 0.443 55 A N -0.615 122.255 122.820 0.083 0.000 1.902 55 A HA 0.016 4.964 4.320 1.047 0.000 0.217 55 A C 2.227 179.868 177.584 0.095 0.000 1.181 55 A CA 1.804 53.879 52.037 0.064 0.000 0.623 55 A CB -0.847 18.165 19.000 0.020 0.000 0.818 55 A HN 0.390 nan 8.150 nan 0.000 0.443 56 V N -0.004 119.992 119.914 0.137 0.000 2.307 56 V HA -0.215 4.533 4.120 1.047 0.000 0.245 56 V C 2.513 178.718 176.094 0.184 0.000 1.045 56 V CA 1.817 64.220 62.300 0.171 0.000 1.024 56 V CB -0.751 31.220 31.823 0.246 0.000 0.651 56 V HN 0.556 nan 8.190 nan 0.000 0.449 57 L N 0.022 121.357 121.223 0.188 0.000 2.141 57 L HA -0.174 4.794 4.340 1.047 0.000 0.209 57 L C 2.574 179.573 176.870 0.215 0.000 1.094 57 L CA 1.683 56.659 54.840 0.226 0.000 0.763 57 L CB -0.531 41.665 42.059 0.229 0.000 0.908 57 L HN 0.462 nan 8.230 nan 0.000 0.437 58 E N -0.091 120.204 120.200 0.158 0.000 2.160 58 E HA -0.249 4.730 4.350 1.047 0.000 0.195 58 E C 1.929 178.600 176.600 0.119 0.000 0.991 58 E CA 1.043 57.518 56.400 0.125 0.000 0.810 58 E CB 0.212 29.963 29.700 0.085 0.000 0.742 58 E HN 0.423 nan 8.360 nan 0.000 0.466 59 Q N -0.493 119.379 119.800 0.120 0.000 2.424 59 Q HA 0.143 5.111 4.340 1.047 0.000 0.204 59 Q C 0.238 176.309 176.000 0.118 0.000 0.933 59 Q CA 0.705 56.570 55.803 0.103 0.000 0.929 59 Q CB 0.812 29.603 28.738 0.089 0.000 1.037 59 Q HN 0.230 nan 8.270 nan 0.000 0.511 60 A N 1.764 124.682 122.820 0.164 0.000 3.056 60 A HA 0.204 5.152 4.320 1.047 0.000 0.274 60 A C 1.313 178.993 177.584 0.161 0.000 1.661 60 A CA -0.084 52.054 52.037 0.169 0.000 1.363 60 A CB -0.548 18.626 19.000 0.290 0.000 1.139 60 A HN 0.262 nan 8.150 nan 0.000 0.598 61 T N -2.101 112.520 114.554 0.113 0.000 3.051 61 T HA -0.079 4.900 4.350 1.047 0.000 0.269 61 T C 1.474 176.223 174.700 0.083 0.000 1.127 61 T CA 1.744 63.906 62.100 0.104 0.000 1.107 61 T CB -0.159 68.748 68.868 0.065 0.000 0.898 61 T HN 0.336 nan 8.240 nan 0.000 0.517 62 S N 0.949 116.686 115.700 0.062 0.000 2.558 62 S HA 0.114 5.212 4.470 1.047 0.000 0.217 62 S C 0.800 175.466 174.600 0.110 0.000 0.975 62 S CA -0.129 58.054 58.200 -0.027 0.000 0.912 62 S CB -0.250 62.841 63.200 -0.181 0.000 0.776 62 S HN 0.608 nan 8.310 nan 0.000 0.526 63 T N 3.624 118.300 114.554 0.203 0.000 2.933 63 T HA 0.013 4.992 4.350 1.047 0.000 0.306 63 T C 0.106 174.801 174.700 -0.008 0.000 1.045 63 T CA 0.650 62.848 62.100 0.163 0.000 1.143 63 T CB 0.272 69.188 68.868 0.080 0.000 1.003 63 T HN 0.338 nan 8.240 nan 0.000 0.540 64 E N 1.782 121.971 120.200 -0.019 0.000 2.175 64 E HA 0.410 5.388 4.350 1.047 0.000 0.278 64 E C -1.005 175.450 176.600 -0.241 0.000 0.969 64 E CA -0.528 55.861 56.400 -0.019 0.000 0.796 64 E CB 1.054 30.844 29.700 0.149 0.000 1.104 64 E HN 0.563 nan 8.360 nan 0.000 0.395 65 Y N 0.941 121.306 120.300 0.110 0.000 2.562 65 Y HA 0.216 5.396 4.550 1.050 0.000 0.343 65 Y C 0.307 176.245 175.900 0.065 0.000 1.025 65 Y CA -1.054 57.095 58.100 0.082 0.000 1.082 65 Y CB 1.246 39.747 38.460 0.068 0.000 1.264 65 Y HN 0.550 nan 8.280 nan 0.000 0.478 66 D N -0.543 119.992 120.400 0.225 0.000 2.549 66 D HA 0.195 5.463 4.640 1.047 0.000 0.270 66 D C 0.482 176.850 176.300 0.114 0.000 1.181 66 D CA -0.826 53.257 54.000 0.138 0.000 1.070 66 D CB 0.660 41.520 40.800 0.100 0.000 1.154 66 D HN 0.485 nan 8.370 nan 0.000 0.602 67 K N -1.087 119.358 120.400 0.076 0.000 2.442 67 K HA -0.061 4.887 4.320 1.047 0.000 0.198 67 K C 0.358 176.984 176.600 0.044 0.000 1.044 67 K CA 1.286 57.605 56.287 0.053 0.000 0.948 67 K CB -0.160 32.364 32.500 0.041 0.000 0.762 67 K HN 0.210 nan 8.250 nan 0.000 0.472 68 D N 0.095 120.528 120.400 0.054 0.000 2.350 68 D HA 0.096 5.364 4.640 1.047 0.000 0.213 68 D C 0.915 177.241 176.300 0.043 0.000 1.031 68 D CA 0.851 54.877 54.000 0.043 0.000 0.861 68 D CB 0.641 41.467 40.800 0.044 0.000 0.926 68 D HN 0.464 nan 8.370 nan 0.000 0.520 69 G N 1.418 110.257 108.800 0.065 0.000 2.143 69 G HA2 -0.281 4.308 3.960 1.047 0.000 0.249 69 G HA3 -0.281 4.308 3.960 1.047 0.000 0.249 69 G C 0.071 175.079 174.900 0.181 0.000 0.981 69 G CA -0.172 44.956 45.100 0.047 0.000 0.665 69 G HN 0.345 nan 8.290 nan 0.000 0.528 70 N N -0.496 118.319 118.700 0.191 0.000 2.513 70 N HA 0.561 5.930 4.740 1.047 0.000 0.274 70 N C 0.424 176.075 175.510 0.235 0.000 1.189 70 N CA -0.612 52.551 53.050 0.190 0.000 0.975 70 N CB 0.966 39.511 38.487 0.097 0.000 1.157 70 N HN 0.235 nan 8.380 nan 0.000 0.465 71 I N 2.216 122.862 120.570 0.126 0.000 2.471 71 I HA 0.027 4.825 4.170 1.047 0.000 0.286 71 I C 0.850 176.946 176.117 -0.034 0.000 1.079 71 I CA 0.095 61.365 61.300 -0.051 0.000 1.398 71 I CB 0.495 38.431 38.000 -0.108 0.000 1.403 71 I HN 0.622 nan 8.210 nan 0.000 0.530 72 I N 2.231 122.778 120.570 -0.038 0.000 4.327 72 I HA 0.535 5.333 4.170 1.047 0.000 0.331 72 I C 0.624 176.755 176.117 0.024 0.000 1.348 72 I CA -0.034 61.273 61.300 0.013 0.000 1.152 72 I CB 0.513 38.547 38.000 0.057 0.000 1.151 72 I HN 0.410 nan 8.210 nan 0.000 0.410 73 G N 0.161 108.973 108.800 0.020 0.000 2.739 73 G HA2 0.535 5.124 3.960 1.047 0.000 0.292 73 G HA3 0.535 5.124 3.960 1.047 0.000 0.292 73 G C -2.154 172.774 174.900 0.046 0.000 1.444 73 G CA -0.413 44.734 45.100 0.077 0.000 1.144 73 G HN 0.079 nan 8.290 nan 0.000 0.550 74 Y N 2.365 122.359 120.300 -0.510 0.000 2.583 74 Y HA 0.422 5.599 4.550 1.043 0.000 0.303 74 Y C 1.025 176.289 175.900 -1.060 0.000 1.108 74 Y CA 0.419 58.107 58.100 -0.687 0.000 1.252 74 Y CB 0.603 38.846 38.460 -0.361 0.000 1.114 74 Y HN 1.518 nan 8.280 nan 0.000 0.594 75 G N 1.787 109.311 108.800 -2.127 0.000 3.548 75 G HA2 -0.375 4.214 3.960 1.047 0.000 0.224 75 G HA3 -0.375 4.214 3.960 1.047 0.000 0.224 75 G C -0.388 174.072 174.900 -0.734 0.000 1.351 75 G CA 0.407 44.774 45.100 -1.222 0.000 0.905 75 G HN 0.635 nan 8.290 nan 0.000 0.561 76 L N 1.928 122.702 121.223 -0.748 0.000 2.312 76 L HA 0.808 5.776 4.340 1.047 0.000 0.281 76 L C 0.356 177.026 176.870 -0.333 0.000 1.070 76 L CA 0.857 55.387 54.840 -0.517 0.000 0.805 76 L CB 1.793 43.403 42.059 -0.747 0.000 1.174 76 L HN 0.657 nan 8.230 nan 0.000 0.434 77 T N 4.013 118.525 114.554 -0.071 0.000 2.868 77 T HA 0.422 5.401 4.350 1.047 0.000 0.306 77 T C 0.588 175.419 174.700 0.218 0.000 1.224 77 T CA -0.613 61.537 62.100 0.083 0.000 1.012 77 T CB 0.802 69.815 68.868 0.242 0.000 1.221 77 T HN 0.565 nan 8.240 nan 0.000 0.499 78 L N 1.267 122.604 121.223 0.191 0.000 2.567 78 L HA 0.409 5.377 4.340 1.047 0.000 0.225 78 L C 1.402 178.423 176.870 0.251 0.000 1.119 78 L CA 0.041 55.022 54.840 0.236 0.000 0.871 78 L CB -0.068 42.073 42.059 0.136 0.000 1.036 78 L HN 0.359 nan 8.230 nan 0.000 0.459 79 R N 1.884 122.488 120.500 0.173 0.000 2.229 79 R HA 0.136 5.104 4.340 1.047 0.000 0.328 79 R C 0.160 176.331 176.300 -0.216 0.000 1.009 79 R CA -0.403 55.712 56.100 0.024 0.000 0.864 79 R CB 0.778 31.116 30.300 0.063 0.000 1.085 79 R HN 0.040 nan 8.270 nan 0.000 0.453 80 E N 2.843 122.712 120.200 -0.551 0.000 2.652 80 E HA -0.090 4.888 4.350 1.047 0.000 0.255 80 E C -0.649 175.636 176.600 -0.525 0.000 0.952 80 E CA 0.745 56.471 56.400 -1.124 0.000 0.947 80 E CB 0.560 29.878 29.700 -0.636 0.000 0.912 80 E HN 0.702 nan 8.360 nan 0.000 0.489 81 T N 0.181 114.493 114.554 -0.404 0.000 2.742 81 T HA 0.272 5.250 4.350 1.047 0.000 0.282 81 T C 0.687 175.408 174.700 0.036 0.000 1.025 81 T CA -0.604 61.488 62.100 -0.013 0.000 1.020 81 T CB 1.399 70.415 68.868 0.246 0.000 1.317 81 T HN 0.199 nan 8.240 nan 0.000 0.538 82 S N -0.380 115.280 115.700 -0.065 0.000 2.607 82 S HA 0.142 5.240 4.470 1.047 0.000 0.224 82 S C -0.656 173.685 174.600 -0.431 0.000 0.969 82 S CA 0.215 58.248 58.200 -0.279 0.000 0.927 82 S CB -0.673 62.237 63.200 -0.483 0.000 0.772 82 S HN 0.596 nan 8.310 nan 0.000 0.533 83 Y N 0.943 121.397 120.300 0.257 0.000 2.575 83 Y HA 0.440 5.626 4.550 1.060 0.000 0.326 83 Y C -0.157 175.945 175.900 0.337 0.000 0.979 83 Y CA -1.028 57.236 58.100 0.274 0.000 1.286 83 Y CB 0.398 38.994 38.460 0.226 0.000 1.093 83 Y HN -0.213 nan 8.280 nan 0.000 0.501 84 V N 4.420 124.533 119.914 0.332 0.000 2.530 84 V HA 0.105 4.853 4.120 1.047 0.000 0.282 84 V C -0.522 175.689 176.094 0.195 0.000 1.048 84 V CA -0.292 62.114 62.300 0.177 0.000 0.997 84 V CB 0.725 32.587 31.823 0.065 0.000 0.987 84 V HN 0.582 nan 8.190 nan 0.000 0.477 85 F N 4.293 124.209 119.950 -0.057 0.000 2.646 85 F HA 0.460 5.615 4.527 1.047 0.000 0.364 85 F C 0.224 175.986 175.800 -0.063 0.000 1.137 85 F CA -0.455 57.546 58.000 0.001 0.000 1.085 85 F CB 0.968 40.022 39.000 0.090 0.000 1.331 85 F HN 0.545 nan 8.300 nan 0.000 0.472 86 E N 7.270 127.311 120.200 -0.266 0.000 2.146 86 E HA 0.551 5.529 4.350 1.047 0.000 0.282 86 E C -0.730 175.712 176.600 -0.263 0.000 0.989 86 E CA -0.594 55.683 56.400 -0.204 0.000 0.799 86 E CB 1.879 31.485 29.700 -0.157 0.000 1.088 86 E HN 0.617 nan 8.360 nan 0.000 0.397 87 I N -0.833 119.650 120.570 -0.146 0.000 2.722 87 I HA 0.429 5.227 4.170 1.047 0.000 0.295 87 I C -0.363 175.724 176.117 -0.051 0.000 1.161 87 I CA -1.068 60.165 61.300 -0.112 0.000 1.032 87 I CB 2.064 40.029 38.000 -0.058 0.000 1.244 87 I HN 0.299 nan 8.210 nan 0.000 0.421 88 D N 3.359 123.731 120.400 -0.047 0.000 2.751 88 D HA -0.233 5.035 4.640 1.047 0.000 0.233 88 D C 0.139 176.421 176.300 -0.030 0.000 1.149 88 D CA 1.909 55.891 54.000 -0.030 0.000 0.682 88 D CB -0.701 40.090 40.800 -0.015 0.000 1.068 88 D HN 0.936 nan 8.370 nan 0.000 0.429 89 D N -1.887 118.487 120.400 -0.042 0.000 3.076 89 D HA -0.237 5.031 4.640 1.047 0.000 0.218 89 D C 0.061 176.341 176.300 -0.032 0.000 1.156 89 D CA 1.049 55.026 54.000 -0.038 0.000 0.921 89 D CB -0.944 39.839 40.800 -0.028 0.000 1.113 89 D HN 0.592 nan 8.370 nan 0.000 0.418 90 R N 0.381 120.861 120.500 -0.034 0.000 2.514 90 R HA 0.456 5.425 4.340 1.047 0.000 0.301 90 R C 0.489 176.759 176.300 -0.051 0.000 0.962 90 R CA -0.742 55.342 56.100 -0.026 0.000 0.882 90 R CB 2.124 32.420 30.300 -0.006 0.000 1.143 90 R HN -0.059 nan 8.270 nan 0.000 0.452 91 R N 4.790 125.249 120.500 -0.068 0.000 2.235 91 R HA 0.250 5.218 4.340 1.047 0.000 0.338 91 R C -0.567 175.578 176.300 -0.258 0.000 1.087 91 R CA -0.069 55.934 56.100 -0.162 0.000 0.948 91 R CB 0.043 30.258 30.300 -0.141 0.000 1.099 91 R HN 0.508 nan 8.270 nan 0.000 0.483 92 L N 3.582 124.667 121.223 -0.231 0.000 2.421 92 L HA 0.618 5.587 4.340 1.047 0.000 0.267 92 L C -0.759 175.869 176.870 -0.404 0.000 1.036 92 L CA -1.259 53.477 54.840 -0.174 0.000 0.829 92 L CB 0.834 42.949 42.059 0.093 0.000 1.437 92 L HN 0.430 nan 8.230 nan 0.000 0.488 93 Y N -0.944 119.479 120.300 0.204 0.000 2.609 93 Y HA 0.734 5.910 4.550 1.045 0.000 0.342 93 Y C -0.177 175.831 175.900 0.181 0.000 1.058 93 Y CA -0.901 57.338 58.100 0.232 0.000 1.055 93 Y CB 2.047 40.632 38.460 0.208 0.000 1.292 93 Y HN 0.546 nan 8.280 nan 0.000 0.476 94 A N 0.031 123.099 122.820 0.412 0.000 2.423 94 A HA 0.550 5.498 4.320 1.047 0.000 0.304 94 A C -0.770 177.047 177.584 0.387 0.000 1.104 94 A CA -0.729 51.457 52.037 0.250 0.000 0.757 94 A CB 0.676 19.716 19.000 0.067 0.000 1.313 94 A HN 0.874 nan 8.150 nan 0.000 0.423 95 W N 0.505 121.848 121.300 0.071 0.000 2.467 95 W HA 0.159 5.446 4.660 1.044 0.000 0.275 95 W C 0.927 177.365 176.519 -0.136 0.000 1.239 95 W CA 0.324 57.680 57.345 0.019 0.000 1.266 95 W CB -1.087 28.369 29.460 -0.006 0.000 1.112 95 W HN 0.982 nan 8.180 nan 0.000 0.576 96 C N -4.305 114.854 119.300 -0.236 0.000 3.314 96 C HA 0.807 5.895 4.460 1.047 0.000 0.344 96 C C 1.620 175.865 174.990 -1.242 0.000 1.461 96 C CA -0.660 57.852 59.018 -0.843 0.000 1.249 96 C CB 1.132 28.576 27.740 -0.493 0.000 1.632 96 C HN 0.098 nan 8.230 nan 0.000 0.452 97 A N 0.020 121.988 122.820 -1.419 0.000 1.898 97 A HA 0.004 4.952 4.320 1.047 0.000 0.216 97 A C 1.903 179.042 177.584 -0.742 0.000 1.181 97 A CA 2.058 53.284 52.037 -1.351 0.000 0.620 97 A CB -0.768 17.158 19.000 -1.790 0.000 0.819 97 A HN 1.322 nan 8.150 nan 0.000 0.442 98 L N 0.258 121.144 121.223 -0.561 0.000 2.079 98 L HA -0.186 4.783 4.340 1.047 0.000 0.210 98 L C 1.579 178.207 176.870 -0.405 0.000 1.081 98 L CA 2.403 57.039 54.840 -0.339 0.000 0.752 98 L CB -0.720 41.221 42.059 -0.198 0.000 0.896 98 L HN 0.338 nan 8.230 nan 0.000 0.433 99 D N -0.844 119.228 120.400 -0.547 0.000 2.158 99 D HA -0.200 5.069 4.640 1.047 0.000 0.197 99 D C 2.187 177.865 176.300 -1.036 0.000 0.995 99 D CA 1.947 55.348 54.000 -0.998 0.000 0.846 99 D CB -0.364 39.886 40.800 -0.916 0.000 0.941 99 D HN 0.577 nan 8.370 nan 0.000 0.456 100 T N -1.567 112.726 114.554 -0.435 0.000 3.007 100 T HA -0.036 4.942 4.350 1.047 0.000 0.270 100 T C 2.105 176.907 174.700 0.170 0.000 1.107 100 T CA 0.517 62.636 62.100 0.032 0.000 1.118 100 T CB -0.307 68.769 68.868 0.345 0.000 0.889 100 T HN 0.154 nan 8.240 nan 0.000 0.506 101 L N -0.851 120.391 121.223 0.032 0.000 2.375 101 L HA 0.371 5.339 4.340 1.047 0.000 0.215 101 L C 2.403 179.323 176.870 0.084 0.000 1.108 101 L CA 0.430 55.380 54.840 0.184 0.000 0.830 101 L CB -0.237 41.940 42.059 0.196 0.000 0.959 101 L HN 0.223 nan 8.230 nan 0.000 0.457 102 I N -1.226 119.268 120.570 -0.127 0.000 2.628 102 I HA -0.120 4.678 4.170 1.047 0.000 0.255 102 I C 2.142 178.332 176.117 0.122 0.000 1.119 102 I CA 0.576 61.825 61.300 -0.085 0.000 1.448 102 I CB 0.033 37.905 38.000 -0.213 0.000 1.133 102 I HN 0.029 nan 8.210 nan 0.000 0.438 103 F N 1.214 121.194 119.950 0.050 0.000 2.171 103 F HA -0.069 5.086 4.527 1.047 0.000 0.300 103 F C -0.338 175.572 175.800 0.183 0.000 1.090 103 F CA 0.741 58.767 58.000 0.042 0.000 1.293 103 F CB -2.711 36.163 39.000 -0.209 0.000 1.013 103 F HN 0.066 nan 8.300 nan 0.000 0.486 104 P HA -0.186 nan 4.420 nan 0.000 0.216 104 P C 1.683 179.120 177.300 0.228 0.000 1.153 104 P CA 2.455 65.762 63.100 0.344 0.000 0.858 104 P CB -0.171 31.703 31.700 0.290 0.000 0.789 105 A N -0.801 122.144 122.820 0.208 0.000 1.902 105 A HA -0.157 4.792 4.320 1.047 0.000 0.217 105 A C 2.199 179.855 177.584 0.120 0.000 1.181 105 A CA 1.423 53.547 52.037 0.144 0.000 0.623 105 A CB -1.592 17.474 19.000 0.110 0.000 0.818 105 A HN 0.118 nan 8.150 nan 0.000 0.443 106 L N -0.329 120.983 121.223 0.148 0.000 2.109 106 L HA -0.078 4.891 4.340 1.047 0.000 0.207 106 L C 2.403 179.314 176.870 0.068 0.000 1.086 106 L CA 1.521 56.425 54.840 0.106 0.000 0.760 106 L CB -0.516 41.625 42.059 0.138 0.000 0.910 106 L HN 0.670 nan 8.230 nan 0.000 0.437 107 I N -3.214 117.412 120.570 0.093 0.000 3.728 107 I HA 0.317 5.115 4.170 1.047 0.000 0.307 107 I C 1.198 177.352 176.117 0.061 0.000 1.276 107 I CA 0.519 61.854 61.300 0.058 0.000 1.285 107 I CB -0.221 37.821 38.000 0.069 0.000 1.038 107 I HN 0.236 nan 8.210 nan 0.000 0.445 108 G N 2.482 111.329 108.800 0.078 0.000 2.246 108 G HA2 -0.223 4.365 3.960 1.047 0.000 0.273 108 G HA3 -0.223 4.365 3.960 1.047 0.000 0.273 108 G C -0.103 174.831 174.900 0.056 0.000 1.055 108 G CA -0.010 45.127 45.100 0.061 0.000 0.851 108 G HN 0.500 nan 8.290 nan 0.000 0.500 109 R N -0.967 119.579 120.500 0.076 0.000 2.808 109 R HA 0.620 5.589 4.340 1.047 0.000 0.272 109 R C -0.397 175.928 176.300 0.041 0.000 0.995 109 R CA -0.638 55.491 56.100 0.049 0.000 0.917 109 R CB 0.960 31.287 30.300 0.045 0.000 1.217 109 R HN 0.120 nan 8.270 nan 0.000 0.471 110 T N 1.115 115.666 114.554 -0.006 0.000 2.856 110 T HA 0.557 5.536 4.350 1.047 0.000 0.292 110 T C -0.294 174.329 174.700 -0.128 0.000 0.980 110 T CA -0.279 61.796 62.100 -0.041 0.000 1.091 110 T CB 1.239 70.081 68.868 -0.045 0.000 0.936 110 T HN 0.601 nan 8.240 nan 0.000 0.503 111 A N 3.200 125.895 122.820 -0.208 0.000 2.365 111 A HA 0.786 5.735 4.320 1.047 0.000 0.318 111 A C -0.294 177.090 177.584 -0.333 0.000 1.091 111 A CA -0.879 50.888 52.037 -0.450 0.000 0.763 111 A CB 1.086 19.456 19.000 -1.051 0.000 1.248 111 A HN 0.696 nan 8.150 nan 0.000 0.442 112 R N 1.071 121.380 120.500 -0.319 0.000 2.207 112 R HA 0.552 5.520 4.340 1.047 0.000 0.334 112 R C -1.197 174.978 176.300 -0.209 0.000 1.013 112 R CA 0.022 55.993 56.100 -0.215 0.000 0.858 112 R CB 1.000 31.203 30.300 -0.162 0.000 1.094 112 R HN 0.478 nan 8.270 nan 0.000 0.457 113 V N 3.067 122.894 119.914 -0.146 0.000 2.513 113 V HA 0.544 5.292 4.120 1.047 0.000 0.299 113 V C -0.440 175.611 176.094 -0.070 0.000 1.035 113 V CA -0.551 61.721 62.300 -0.048 0.000 0.889 113 V CB 1.991 33.834 31.823 0.035 0.000 0.988 113 V HN 0.806 nan 8.190 nan 0.000 0.440 114 S N 2.559 118.252 115.700 -0.012 0.000 2.538 114 S HA 0.843 5.942 4.470 1.047 0.000 0.288 114 S C -0.407 174.172 174.600 -0.036 0.000 1.108 114 S CA -0.505 57.648 58.200 -0.079 0.000 0.971 114 S CB 2.052 65.201 63.200 -0.085 0.000 1.041 114 S HN 0.846 nan 8.310 nan 0.000 0.483 115 S N 0.671 116.277 115.700 -0.157 0.000 2.873 115 S HA 0.643 5.741 4.470 1.047 0.000 0.303 115 S C -2.118 172.226 174.600 -0.427 0.000 1.222 115 S CA -0.608 57.497 58.200 -0.158 0.000 0.923 115 S CB 0.637 63.920 63.200 0.139 0.000 1.286 115 S HN 0.782 nan 8.310 nan 0.000 0.571 116 H N -0.267 118.760 119.070 -0.072 0.000 2.768 116 H HA 0.467 5.652 4.556 1.047 0.000 0.371 116 H C -0.464 174.789 175.328 -0.124 0.000 1.151 116 H CA -0.409 55.586 56.048 -0.088 0.000 1.165 116 H CB 1.415 31.119 29.762 -0.096 0.000 1.722 116 H HN 0.703 nan 8.280 nan 0.000 0.543 117 C N 2.449 121.746 119.300 -0.004 0.000 2.633 117 C HA 0.328 5.416 4.460 1.047 0.000 0.415 117 C C 1.831 176.673 174.990 -0.247 0.000 1.393 117 C CA 0.297 59.240 59.018 -0.125 0.000 1.700 117 C CB -1.605 26.127 27.740 -0.014 0.000 2.541 117 C HN 0.939 nan 8.230 nan 0.000 0.603 118 A N 4.352 126.772 122.820 -0.666 0.000 2.119 118 A HA 0.230 5.178 4.320 1.047 0.000 0.217 118 A C 2.103 179.512 177.584 -0.291 0.000 1.153 118 A CA 1.732 53.347 52.037 -0.703 0.000 0.692 118 A CB -0.332 17.799 19.000 -1.449 0.000 0.799 118 A HN 1.395 nan 8.150 nan 0.000 0.458 119 A N -1.030 121.755 122.820 -0.059 0.000 1.973 119 A HA 0.165 5.113 4.320 1.047 0.000 0.210 119 A C 2.129 179.805 177.584 0.154 0.000 1.200 119 A CA 1.774 53.950 52.037 0.230 0.000 0.707 119 A CB -0.338 18.892 19.000 0.384 0.000 0.862 119 A HN 0.688 nan 8.150 nan 0.000 0.461 120 T N -5.923 108.686 114.554 0.092 0.000 2.975 120 T HA 0.425 5.404 4.350 1.047 0.000 0.257 120 T C 1.409 176.134 174.700 0.042 0.000 1.003 120 T CA 1.150 63.294 62.100 0.074 0.000 0.932 120 T CB 0.480 69.393 68.868 0.076 0.000 1.087 120 T HN 1.668 nan 8.240 nan 0.000 0.512 121 G N 1.721 110.535 108.800 0.023 0.000 2.179 121 G HA2 -0.094 4.495 3.960 1.047 0.000 0.260 121 G HA3 -0.094 4.495 3.960 1.047 0.000 0.260 121 G C 0.408 175.359 174.900 0.086 0.000 0.977 121 G CA -0.001 45.108 45.100 0.015 0.000 0.641 121 G HN 1.298 nan 8.290 nan 0.000 0.533 122 A N 1.532 124.396 122.820 0.074 0.000 2.511 122 A HA 0.582 5.530 4.320 1.047 0.000 0.242 122 A C -1.065 176.568 177.584 0.081 0.000 1.069 122 A CA -0.276 51.806 52.037 0.074 0.000 0.763 122 A CB 0.210 19.233 19.000 0.038 0.000 1.001 122 A HN 0.300 nan 8.150 nan 0.000 0.498 123 P HA 0.246 nan 4.420 nan 0.000 0.268 123 P C -0.345 176.872 177.300 -0.138 0.000 1.204 123 P CA 0.247 63.279 63.100 -0.114 0.000 0.768 123 P CB 0.725 32.374 31.700 -0.086 0.000 0.842 124 V N 0.047 119.830 119.914 -0.217 0.000 2.914 124 V HA 0.924 5.672 4.120 1.047 0.000 0.314 124 V C -0.409 175.532 176.094 -0.256 0.000 1.084 124 V CA -0.950 61.224 62.300 -0.210 0.000 0.963 124 V CB 1.878 33.569 31.823 -0.220 0.000 1.025 124 V HN 0.778 nan 8.190 nan 0.000 0.432 125 S N 3.559 119.107 115.700 -0.254 0.000 2.565 125 S HA 0.914 6.012 4.470 1.047 0.000 0.269 125 S C -1.063 173.387 174.600 -0.251 0.000 1.153 125 S CA -0.532 57.524 58.200 -0.239 0.000 0.835 125 S CB 1.683 64.782 63.200 -0.168 0.000 1.122 125 S HN 2.193 nan 8.310 nan 0.000 0.462 126 L N -1.635 119.449 121.223 -0.233 0.000 2.720 126 L HA 0.888 5.856 4.340 1.047 0.000 0.261 126 L C -1.269 175.504 176.870 -0.162 0.000 1.046 126 L CA -0.955 53.763 54.840 -0.204 0.000 0.886 126 L CB 1.588 43.495 42.059 -0.253 0.000 1.493 126 L HN 0.605 nan 8.230 nan 0.000 0.407 127 T N 1.085 115.551 114.554 -0.147 0.000 2.792 127 T HA 0.672 5.650 4.350 1.047 0.000 0.280 127 T C -0.686 173.936 174.700 -0.129 0.000 0.990 127 T CA -0.415 61.606 62.100 -0.132 0.000 0.960 127 T CB 1.783 70.583 68.868 -0.113 0.000 0.939 127 T HN 0.449 nan 8.240 nan 0.000 0.439 128 V N 3.725 123.578 119.914 -0.102 0.000 2.407 128 V HA 0.545 5.293 4.120 1.047 0.000 0.291 128 V C 0.383 176.474 176.094 -0.005 0.000 1.018 128 V CA -0.915 61.353 62.300 -0.054 0.000 0.842 128 V CB 1.395 33.252 31.823 0.057 0.000 0.996 128 V HN 1.027 nan 8.190 nan 0.000 0.426 129 S N 5.064 120.762 115.700 -0.003 0.000 2.730 129 S HA 0.557 5.655 4.470 1.047 0.000 0.284 129 S C -1.858 172.822 174.600 0.132 0.000 1.153 129 S CA -1.491 56.733 58.200 0.039 0.000 0.995 129 S CB 1.655 64.862 63.200 0.010 0.000 1.058 129 S HN 0.429 nan 8.310 nan 0.000 0.552 130 P HA -0.061 nan 4.420 nan 0.000 0.221 130 P C 1.200 178.624 177.300 0.208 0.000 1.145 130 P CA 1.451 64.646 63.100 0.158 0.000 0.795 130 P CB -0.077 31.685 31.700 0.103 0.000 0.775 131 S N -3.819 111.992 115.700 0.185 0.000 2.514 131 S HA 0.217 5.315 4.470 1.047 0.000 0.223 131 S C 0.593 175.349 174.600 0.261 0.000 1.046 131 S CA -0.023 58.301 58.200 0.206 0.000 0.914 131 S CB 0.204 63.470 63.200 0.110 0.000 0.807 131 S HN -0.024 nan 8.310 nan 0.000 0.497 132 E N -0.161 120.076 120.200 0.061 0.000 2.429 132 E HA 0.517 5.496 4.350 1.047 0.000 0.280 132 E C -1.832 174.447 176.600 -0.535 0.000 1.068 132 E CA -0.713 55.498 56.400 -0.315 0.000 0.837 132 E CB 0.965 30.590 29.700 -0.126 0.000 1.357 132 E HN 0.273 nan 8.360 nan 0.000 0.455 133 I N 3.028 123.147 120.570 -0.752 0.000 2.416 133 I HA 0.140 4.938 4.170 1.047 0.000 0.288 133 I C 1.140 177.117 176.117 -0.234 0.000 1.051 133 I CA 0.198 61.212 61.300 -0.477 0.000 1.375 133 I CB 0.991 38.668 38.000 -0.539 0.000 1.407 133 I HN 0.483 nan 8.210 nan 0.000 0.516 134 Q N 4.815 124.515 119.800 -0.167 0.000 2.392 134 Q HA 0.340 5.308 4.340 1.047 0.000 0.219 134 Q C 0.134 176.083 176.000 -0.084 0.000 0.895 134 Q CA 0.115 55.857 55.803 -0.103 0.000 0.929 134 Q CB 0.993 29.680 28.738 -0.085 0.000 1.077 134 Q HN 0.804 nan 8.270 nan 0.000 0.532 135 A N 0.327 123.084 122.820 -0.105 0.000 2.574 135 A HA 0.631 5.580 4.320 1.047 0.000 0.297 135 A C -1.358 176.155 177.584 -0.117 0.000 1.062 135 A CA -0.497 51.486 52.037 -0.090 0.000 0.686 135 A CB 1.921 20.870 19.000 -0.085 0.000 1.285 135 A HN -0.039 nan 8.150 nan 0.000 0.403 136 V N 1.310 121.167 119.914 -0.096 0.000 2.577 136 V HA 0.536 5.284 4.120 1.047 0.000 0.294 136 V C -0.608 175.430 176.094 -0.092 0.000 1.052 136 V CA -0.300 61.929 62.300 -0.119 0.000 0.891 136 V CB 1.487 33.250 31.823 -0.100 0.000 1.017 136 V HN 0.954 nan 8.190 nan 0.000 0.436 137 E N 6.261 126.390 120.200 -0.119 0.000 2.220 137 E HA 0.563 5.541 4.350 1.047 0.000 0.256 137 E C -2.824 173.714 176.600 -0.103 0.000 0.881 137 E CA -1.918 54.427 56.400 -0.092 0.000 0.766 137 E CB 2.939 32.585 29.700 -0.090 0.000 1.187 137 E HN 0.452 nan 8.360 nan 0.000 0.419 138 P HA 0.149 nan 4.420 nan 0.000 0.276 138 P C 0.052 177.336 177.300 -0.025 0.000 1.252 138 P CA -0.156 62.923 63.100 -0.035 0.000 0.802 138 P CB 1.112 32.804 31.700 -0.013 0.000 1.035 139 A N 1.922 124.739 122.820 -0.006 0.000 1.978 139 A HA -0.070 4.879 4.320 1.047 0.000 0.220 139 A C 2.025 179.634 177.584 0.042 0.000 1.170 139 A CA 2.032 54.081 52.037 0.019 0.000 0.636 139 A CB -1.778 17.235 19.000 0.020 0.000 0.810 139 A HN 0.657 nan 8.150 nan 0.000 0.448 140 G N -1.365 107.455 108.800 0.034 0.000 3.026 140 G HA2 0.257 4.845 3.960 1.047 0.000 0.208 140 G HA3 0.257 4.845 3.960 1.047 0.000 0.208 140 G C 0.580 175.518 174.900 0.062 0.000 1.169 140 G CA -0.040 45.089 45.100 0.049 0.000 0.788 140 G HN 0.501 nan 8.290 nan 0.000 0.533 141 M N 1.439 121.068 119.600 0.048 0.000 2.240 141 M HA 0.313 5.421 4.480 1.047 0.000 0.346 141 M C 0.289 176.663 176.300 0.123 0.000 1.236 141 M CA 0.250 55.588 55.300 0.065 0.000 0.986 141 M CB 0.478 33.067 32.600 -0.019 0.000 1.786 141 M HN 0.179 nan 8.290 nan 0.000 0.457 142 A N 4.696 127.633 122.820 0.195 0.000 2.387 142 A HA 0.892 5.841 4.320 1.047 0.000 0.303 142 A C -1.384 176.390 177.584 0.316 0.000 1.145 142 A CA -0.728 51.429 52.037 0.201 0.000 0.801 142 A CB 1.764 20.836 19.000 0.120 0.000 1.342 142 A HN 0.648 nan 8.150 nan 0.000 0.440 143 V N 0.835 120.872 119.914 0.206 0.000 2.760 143 V HA 0.546 5.294 4.120 1.047 0.000 0.309 143 V C 0.025 176.161 176.094 0.070 0.000 1.077 143 V CA -0.400 61.982 62.300 0.137 0.000 0.910 143 V CB 2.153 33.977 31.823 0.002 0.000 1.008 143 V HN 1.158 nan 8.190 nan 0.000 0.424 144 S N 5.173 120.937 115.700 0.107 0.000 2.554 144 S HA 0.870 5.968 4.470 1.047 0.000 0.278 144 S C -0.777 173.771 174.600 -0.086 0.000 1.242 144 S CA -0.626 57.601 58.200 0.045 0.000 1.051 144 S CB 1.172 64.486 63.200 0.190 0.000 0.986 144 S HN 0.523 nan 8.310 nan 0.000 0.502 145 L N 2.026 123.197 121.223 -0.087 0.000 2.354 145 L HA 0.848 5.816 4.340 1.047 0.000 0.264 145 L C -0.457 176.451 176.870 0.062 0.000 1.008 145 L CA -1.185 53.582 54.840 -0.122 0.000 0.819 145 L CB 2.152 44.033 42.059 -0.295 0.000 1.339 145 L HN 0.754 nan 8.230 nan 0.000 0.420 146 V N -0.832 119.182 119.914 0.167 0.000 3.160 146 V HA 0.574 5.322 4.120 1.047 0.000 0.310 146 V C -0.821 175.549 176.094 0.460 0.000 1.181 146 V CA -1.000 61.471 62.300 0.284 0.000 1.047 146 V CB 2.196 34.094 31.823 0.125 0.000 1.068 146 V HN 0.559 nan 8.190 nan 0.000 0.441 147 L N 2.623 124.003 121.223 0.262 0.000 2.257 147 L HA 0.524 5.493 4.340 1.047 0.000 0.290 147 L C -2.002 174.967 176.870 0.166 0.000 1.044 147 L CA -1.403 53.518 54.840 0.136 0.000 0.810 147 L CB 1.296 43.328 42.059 -0.046 0.000 1.193 147 L HN 0.578 nan 8.230 nan 0.000 0.425 153 D N 0.861 121.272 120.400 0.018 0.000 2.453 153 D HA 0.376 5.645 4.640 1.047 0.000 0.238 153 D C 0.825 177.129 176.300 0.007 0.000 1.088 153 D CA 0.317 54.317 54.000 0.001 0.000 0.854 153 D CB 1.975 42.762 40.800 -0.022 0.000 1.076 153 D HN 0.305 nan 8.370 nan 0.000 0.533 154 V N 5.395 125.319 119.914 0.017 0.000 2.380 154 V HA -0.207 4.541 4.120 1.047 0.000 0.251 154 V C 2.330 178.463 176.094 0.064 0.000 1.063 154 V CA 1.897 64.228 62.300 0.053 0.000 1.055 154 V CB -0.284 31.570 31.823 0.052 0.000 0.657 154 V HN 0.570 nan 8.190 nan 0.000 0.455 155 R N -1.056 119.409 120.500 -0.057 0.000 2.073 155 R HA -0.145 4.823 4.340 1.047 0.000 0.229 155 R C 2.364 178.578 176.300 -0.144 0.000 1.120 155 R CA 1.732 57.727 56.100 -0.175 0.000 0.967 155 R CB -0.148 29.835 30.300 -0.528 0.000 0.862 155 R HN 0.492 nan 8.270 nan 0.000 0.436 156 Q N -0.483 119.255 119.800 -0.105 0.000 2.331 156 Q HA -0.020 4.948 4.340 1.047 0.000 0.203 156 Q C 1.574 177.569 176.000 -0.009 0.000 0.944 156 Q CA 1.522 57.275 55.803 -0.084 0.000 0.892 156 Q CB 0.439 29.147 28.738 -0.051 0.000 0.983 156 Q HN 0.368 nan 8.270 nan 0.000 0.482 157 S N -2.121 113.622 115.700 0.072 0.000 2.505 157 S HA 0.160 5.258 4.470 1.047 0.000 0.216 157 S C 1.262 176.054 174.600 0.319 0.000 1.018 157 S CA -0.296 58.021 58.200 0.196 0.000 0.911 157 S CB -0.013 63.278 63.200 0.151 0.000 0.818 157 S HN 0.326 nan 8.310 nan 0.000 0.497 158 F N 1.091 121.074 119.950 0.056 0.000 2.362 158 F HA 0.293 5.455 4.527 1.059 0.000 0.264 158 F C 2.085 177.857 175.800 -0.046 0.000 0.905 158 F CA 0.176 58.210 58.000 0.057 0.000 1.142 158 F CB -0.382 38.629 39.000 0.019 0.000 1.250 158 F HN 0.201 nan 8.300 nan 0.000 0.771 159 C N 1.479 120.789 119.300 0.016 0.000 2.401 159 C HA -0.245 4.843 4.460 1.047 0.000 0.276 159 C C 3.105 177.892 174.990 -0.339 0.000 1.233 159 C CA 1.179 60.103 59.018 -0.157 0.000 1.753 159 C CB -2.086 25.663 27.740 0.016 0.000 2.029 159 C HN 0.805 nan 8.230 nan 0.000 0.478 160 C N -0.337 118.741 119.300 -0.369 0.000 2.466 160 C HA 0.007 5.095 4.460 1.047 0.000 0.283 160 C C 1.897 176.551 174.990 -0.560 0.000 1.472 160 C CA 0.620 59.381 59.018 -0.428 0.000 1.765 160 C CB -1.903 25.585 27.740 -0.419 0.000 1.724 160 C HN 0.696 nan 8.230 nan 0.000 0.560 161 H N -0.427 118.474 119.070 -0.282 0.000 2.755 161 H HA 0.358 5.541 4.556 1.044 0.000 0.273 161 H C -0.031 175.019 175.328 -0.464 0.000 1.055 161 H CA 0.117 56.044 56.048 -0.201 0.000 1.191 161 H CB 0.378 30.120 29.762 -0.033 0.000 1.536 161 H HN 0.373 nan 8.280 nan 0.000 0.529 162 V N 4.092 123.583 119.914 -0.705 0.000 2.277 162 V HA 0.191 4.940 4.120 1.047 0.000 0.269 162 V C -0.035 175.619 176.094 -0.733 0.000 1.036 162 V CA -0.515 61.386 62.300 -0.664 0.000 0.821 162 V CB 0.671 32.009 31.823 -0.808 0.000 1.052 162 V HN 0.349 nan 8.190 nan 0.000 0.462 163 H N 3.094 121.968 119.070 -0.327 0.000 2.797 163 H HA 0.563 5.751 4.556 1.052 0.000 0.362 163 H C -0.964 174.052 175.328 -0.521 0.000 1.183 163 H CA -0.686 55.122 56.048 -0.401 0.000 1.197 163 H CB 1.947 31.305 29.762 -0.672 0.000 1.835 163 H HN 0.350 nan 8.280 nan 0.000 0.567 164 F N 0.404 120.277 119.950 -0.128 0.000 2.377 164 F HA 0.354 5.510 4.527 1.048 0.000 0.328 164 F C -0.139 175.322 175.800 -0.564 0.000 1.094 164 F CA -0.212 57.682 58.000 -0.177 0.000 1.093 164 F CB 0.609 39.581 39.000 -0.047 0.000 1.214 164 F HN 0.253 nan 8.300 nan 0.000 0.518 165 F N -0.441 119.583 119.950 0.124 0.000 2.599 165 F HA 0.512 5.664 4.527 1.042 0.000 0.311 165 F C 0.802 176.613 175.800 0.017 0.000 1.076 165 F CA -0.995 56.999 58.000 -0.010 0.000 0.937 165 F CB 1.672 40.614 39.000 -0.096 0.000 1.282 165 F HN 0.475 nan 8.300 nan 0.000 0.460 166 A N 0.829 123.757 122.820 0.181 0.000 2.019 166 A HA 0.183 5.131 4.320 1.047 0.000 0.219 166 A C 0.679 178.320 177.584 0.095 0.000 1.164 166 A CA 1.634 53.730 52.037 0.098 0.000 0.644 166 A CB -0.481 18.562 19.000 0.072 0.000 0.805 166 A HN 0.809 nan 8.150 nan 0.000 0.449 167 S N -4.043 111.730 115.700 0.121 0.000 2.587 167 S HA 0.384 5.483 4.470 1.047 0.000 0.269 167 S C 0.451 175.085 174.600 0.057 0.000 1.154 167 S CA -0.051 58.197 58.200 0.080 0.000 0.824 167 S CB 0.817 64.050 63.200 0.056 0.000 1.118 167 S HN 0.249 nan 8.310 nan 0.000 0.462 168 V N 1.472 121.407 119.914 0.034 0.000 2.295 168 V HA -0.014 4.734 4.120 1.047 0.000 0.246 168 V C -0.910 175.171 176.094 -0.022 0.000 1.049 168 V CA 2.072 64.371 62.300 -0.003 0.000 1.024 168 V CB -1.801 30.028 31.823 0.010 0.000 0.648 168 V HN 0.751 nan 8.190 nan 0.000 0.447 169 P HA -0.165 nan 4.420 nan 0.000 0.215 169 P C 1.995 179.302 177.300 0.011 0.000 1.153 169 P CA 2.130 65.234 63.100 0.008 0.000 0.853 169 P CB -0.197 31.515 31.700 0.020 0.000 0.788 170 T N -1.240 113.329 114.554 0.025 0.000 2.746 170 T HA -0.127 4.851 4.350 1.047 0.000 0.267 170 T C 1.779 176.479 174.700 -0.001 0.000 1.039 170 T CA 1.574 63.707 62.100 0.056 0.000 1.142 170 T CB -0.870 68.060 68.868 0.103 0.000 0.866 170 T HN -0.024 nan 8.240 nan 0.000 0.444 171 A N 0.547 123.252 122.820 -0.191 0.000 1.933 171 A HA -0.011 4.938 4.320 1.047 0.000 0.218 171 A C 2.178 179.608 177.584 -0.256 0.000 1.175 171 A CA 2.040 53.658 52.037 -0.699 0.000 0.628 171 A CB -0.746 17.686 19.000 -0.946 0.000 0.814 171 A HN 0.596 nan 8.150 nan 0.000 0.444 172 E N 0.247 120.386 120.200 -0.101 0.000 2.072 172 E HA -0.145 4.834 4.350 1.047 0.000 0.191 172 E C 1.483 178.108 176.600 0.042 0.000 0.985 172 E CA 1.394 57.786 56.400 -0.014 0.000 0.801 172 E CB -0.225 29.469 29.700 -0.010 0.000 0.750 172 E HN 0.541 nan 8.360 nan 0.000 0.452 173 D N -0.866 119.570 120.400 0.060 0.000 2.104 173 D HA -0.174 5.094 4.640 1.047 0.000 0.194 173 D C 1.409 177.798 176.300 0.148 0.000 0.994 173 D CA 1.206 55.258 54.000 0.087 0.000 0.830 173 D CB -0.464 40.391 40.800 0.091 0.000 0.959 173 D HN 0.323 nan 8.370 nan 0.000 0.452 174 W N 1.647 122.940 121.300 -0.013 0.000 2.335 174 W HA -0.237 5.051 4.660 1.046 0.000 0.311 174 W C 2.256 178.850 176.519 0.126 0.000 1.213 174 W CA 2.510 59.897 57.345 0.070 0.000 1.274 174 W CB -0.355 29.133 29.460 0.046 0.000 1.148 174 W HN -0.031 nan 8.180 nan 0.000 0.498 175 A N 0.202 123.152 122.820 0.216 0.000 1.972 175 A HA -0.226 4.722 4.320 1.047 0.000 0.219 175 A C 2.060 179.613 177.584 -0.053 0.000 1.169 175 A CA 2.360 54.399 52.037 0.003 0.000 0.635 175 A CB -1.543 17.531 19.000 0.124 0.000 0.810 175 A HN 0.454 nan 8.150 nan 0.000 0.446 176 S N -0.479 115.210 115.700 -0.018 0.000 2.469 176 S HA -0.075 5.024 4.470 1.047 0.000 0.238 176 S C 1.173 175.722 174.600 -0.085 0.000 0.998 176 S CA 1.175 59.354 58.200 -0.036 0.000 0.957 176 S CB -0.132 63.059 63.200 -0.014 0.000 0.764 176 S HN 0.462 nan 8.310 nan 0.000 0.514 177 K N 0.721 121.038 120.400 -0.138 0.000 2.440 177 K HA 0.215 5.163 4.320 1.047 0.000 0.206 177 K C -0.684 175.611 176.600 -0.508 0.000 1.025 177 K CA 0.064 56.192 56.287 -0.265 0.000 1.135 177 K CB -0.003 32.330 32.500 -0.278 0.000 0.856 177 K HN 0.554 nan 8.250 nan 0.000 0.502 178 H N 0.685 119.536 119.070 -0.364 0.000 2.386 178 H HA 0.198 5.384 4.556 1.050 0.000 0.232 178 H C 0.714 175.912 175.328 -0.217 0.000 1.416 178 H CA -0.225 55.610 56.048 -0.356 0.000 1.285 178 H CB 0.711 30.118 29.762 -0.592 0.000 1.625 178 H HN -0.070 nan 8.280 nan 0.000 0.521 179 Q N 0.229 119.965 119.800 -0.107 0.000 2.436 179 Q HA 0.003 4.971 4.340 1.047 0.000 0.209 179 Q C 2.071 178.036 176.000 -0.058 0.000 0.965 179 Q CA 0.869 56.630 55.803 -0.070 0.000 0.910 179 Q CB 0.141 28.837 28.738 -0.070 0.000 0.980 179 Q HN 0.723 nan 8.270 nan 0.000 0.491 180 G N 0.686 109.445 108.800 -0.067 0.000 2.421 180 G HA2 -0.049 4.539 3.960 1.047 0.000 0.217 180 G HA3 -0.049 4.539 3.960 1.047 0.000 0.217 180 G C 0.761 175.624 174.900 -0.062 0.000 1.143 180 G CA -0.085 44.981 45.100 -0.056 0.000 0.784 180 G HN 0.213 nan 8.290 nan 0.000 0.541 181 L N 1.568 122.742 121.223 -0.082 0.000 2.410 181 L HA 0.237 5.205 4.340 1.047 0.000 0.273 181 L C -0.090 176.753 176.870 -0.045 0.000 1.152 181 L CA -0.504 54.267 54.840 -0.115 0.000 0.855 181 L CB 0.760 42.719 42.059 -0.166 0.000 1.129 181 L HN 0.047 nan 8.230 nan 0.000 0.463 182 E N 2.416 122.599 120.200 -0.028 0.000 2.229 182 E HA 0.198 5.177 4.350 1.047 0.000 0.283 182 E C 0.935 177.561 176.600 0.042 0.000 1.030 182 E CA 0.392 56.795 56.400 0.006 0.000 0.836 182 E CB 1.473 31.176 29.700 0.005 0.000 1.068 182 E HN 0.812 nan 8.360 nan 0.000 0.401 183 G N 2.841 111.674 108.800 0.054 0.000 2.179 183 G HA2 -0.302 4.286 3.960 1.047 0.000 0.257 183 G HA3 -0.302 4.286 3.960 1.047 0.000 0.257 183 G C 0.155 175.178 174.900 0.205 0.000 1.010 183 G CA 0.351 45.519 45.100 0.112 0.000 0.736 183 G HN 0.425 nan 8.290 nan 0.000 0.513 184 L N 0.686 121.984 121.223 0.125 0.000 2.513 184 L HA 0.574 5.543 4.340 1.047 0.000 0.272 184 L C 0.470 177.414 176.870 0.123 0.000 1.187 184 L CA 0.836 55.749 54.840 0.123 0.000 0.895 184 L CB 0.369 42.473 42.059 0.075 0.000 1.147 184 L HN 1.110 nan 8.230 nan 0.000 0.483 185 A N 5.955 128.835 122.820 0.099 0.000 2.539 185 A HA 0.776 5.724 4.320 1.047 0.000 0.296 185 A C -1.295 176.278 177.584 -0.018 0.000 1.073 185 A CA -0.688 51.371 52.037 0.037 0.000 0.700 185 A CB 1.196 20.203 19.000 0.012 0.000 1.296 185 A HN 0.494 nan 8.150 nan 0.000 0.405 186 I N 2.172 122.725 120.570 -0.028 0.000 2.377 186 I HA 0.568 5.366 4.170 1.047 0.000 0.293 186 I C 0.080 176.169 176.117 -0.047 0.000 0.987 186 I CA -0.553 60.712 61.300 -0.058 0.000 1.185 186 I CB 1.004 38.953 38.000 -0.084 0.000 1.341 186 I HN 0.628 nan 8.210 nan 0.000 0.455 187 V N 2.673 122.564 119.914 -0.039 0.000 3.040 187 V HA 0.755 5.503 4.120 1.047 0.000 0.312 187 V C 0.182 176.298 176.094 0.036 0.000 1.115 187 V CA -0.880 61.413 62.300 -0.011 0.000 0.998 187 V CB 1.584 33.387 31.823 -0.035 0.000 1.042 187 V HN 0.827 nan 8.190 nan 0.000 0.433 188 S N 1.183 116.920 115.700 0.061 0.000 2.584 188 S HA 0.221 5.319 4.470 1.047 0.000 0.270 188 S C 1.035 175.707 174.600 0.120 0.000 1.346 188 S CA 0.379 58.639 58.200 0.101 0.000 1.018 188 S CB 1.381 64.654 63.200 0.122 0.000 0.899 188 S HN 1.594 nan 8.310 nan 0.000 0.542 189 V N 2.101 122.087 119.914 0.121 0.000 2.490 189 V HA -0.176 4.572 4.120 1.047 0.000 0.250 189 V C 2.301 178.421 176.094 0.043 0.000 1.061 189 V CA 1.943 64.298 62.300 0.091 0.000 1.064 189 V CB -1.173 30.668 31.823 0.031 0.000 0.670 189 V HN 0.973 nan 8.190 nan 0.000 0.461 190 H N -0.434 118.695 119.070 0.099 0.000 2.389 190 H HA -0.146 5.038 4.556 1.046 0.000 0.299 190 H C 2.281 177.701 175.328 0.154 0.000 1.081 190 H CA 1.907 58.024 56.048 0.115 0.000 1.345 190 H CB 0.089 29.887 29.762 0.060 0.000 1.393 190 H HN 0.632 nan 8.280 nan 0.000 0.520 191 E N 1.061 121.390 120.200 0.215 0.000 2.106 191 E HA -0.096 4.882 4.350 1.047 0.000 0.192 191 E C 2.380 179.047 176.600 0.112 0.000 0.984 191 E CA 0.978 57.463 56.400 0.141 0.000 0.806 191 E CB 0.014 29.767 29.700 0.088 0.000 0.750 191 E HN 0.358 nan 8.360 nan 0.000 0.458 192 A N 0.271 123.153 122.820 0.104 0.000 1.933 192 A HA -0.147 4.801 4.320 1.047 0.000 0.218 192 A C 2.039 179.682 177.584 0.099 0.000 1.175 192 A CA 1.271 53.348 52.037 0.067 0.000 0.628 192 A CB -0.874 18.158 19.000 0.054 0.000 0.814 192 A HN 0.527 nan 8.150 nan 0.000 0.444 193 F N 1.140 121.103 119.950 0.022 0.000 2.146 193 F HA 0.009 5.200 4.527 1.107 0.000 0.298 193 F C 2.299 178.131 175.800 0.053 0.000 1.096 193 F CA 1.435 59.451 58.000 0.027 0.000 1.275 193 F CB -0.674 38.334 39.000 0.013 0.000 1.008 193 F HN 0.204 nan 8.300 nan 0.000 0.480 194 G N 0.703 109.586 108.800 0.138 0.000 2.440 194 G HA2 -0.299 4.289 3.960 1.047 0.000 0.218 194 G HA3 -0.299 4.289 3.960 1.047 0.000 0.218 194 G C 1.594 176.488 174.900 -0.010 0.000 1.154 194 G CA 1.017 46.149 45.100 0.052 0.000 0.767 194 G HN 0.444 nan 8.290 nan 0.000 0.552 195 L N 1.742 122.972 121.223 0.013 0.000 2.046 195 L HA 0.129 5.097 4.340 1.047 0.000 0.208 195 L C 2.724 179.599 176.870 0.009 0.000 1.077 195 L CA 2.472 57.329 54.840 0.028 0.000 0.747 195 L CB -1.153 40.920 42.059 0.023 0.000 0.896 195 L HN 0.146 nan 8.230 nan 0.000 0.432 196 G N -1.290 107.459 108.800 -0.085 0.000 2.440 196 G HA2 -0.299 4.289 3.960 1.047 0.000 0.218 196 G HA3 -0.299 4.289 3.960 1.047 0.000 0.218 196 G C 1.472 176.318 174.900 -0.090 0.000 1.154 196 G CA 0.841 45.870 45.100 -0.118 0.000 0.767 196 G HN 0.579 nan 8.290 nan 0.000 0.552 197 Q N -0.448 119.207 119.800 -0.242 0.000 2.124 197 Q HA -0.104 4.864 4.340 1.047 0.000 0.202 197 Q C 2.464 178.445 176.000 -0.031 0.000 0.977 197 Q CA 1.390 57.086 55.803 -0.178 0.000 0.850 197 Q CB -0.095 28.518 28.738 -0.207 0.000 0.901 197 Q HN 0.465 nan 8.270 nan 0.000 0.429 198 E N 0.314 120.529 120.200 0.026 0.000 2.106 198 E HA -0.162 4.817 4.350 1.047 0.000 0.192 198 E C 1.419 178.132 176.600 0.188 0.000 0.984 198 E CA 0.799 57.253 56.400 0.090 0.000 0.806 198 E CB -0.189 29.591 29.700 0.132 0.000 0.750 198 E HN 0.353 nan 8.360 nan 0.000 0.458 199 F N 0.899 120.879 119.950 0.051 0.000 2.113 199 F HA -0.164 4.372 4.527 0.015 0.000 0.297 199 F C 1.770 177.602 175.800 0.053 0.000 1.103 199 F CA 1.540 59.577 58.000 0.062 0.000 1.248 199 F CB -0.294 38.706 39.000 -0.001 0.000 0.999 199 F HN 0.021 nan 8.300 nan 0.000 0.475 200 N N 0.667 119.418 118.700 0.084 0.000 2.166 200 N HA -0.191 5.177 4.740 1.047 0.000 0.186 200 N C 2.031 177.478 175.510 -0.105 0.000 1.019 200 N CA 1.257 54.289 53.050 -0.030 0.000 0.856 200 N CB -0.554 37.966 38.487 0.055 0.000 0.993 200 N HN 0.373 nan 8.380 nan 0.000 0.426 201 R N 0.030 120.477 120.500 -0.089 0.000 2.073 201 R HA -0.097 4.872 4.340 1.047 0.000 0.234 201 R C 1.958 178.149 176.300 -0.182 0.000 1.134 201 R CA 1.210 57.229 56.100 -0.135 0.000 0.952 201 R CB -0.135 30.066 30.300 -0.164 0.000 0.850 201 R HN 0.379 nan 8.270 nan 0.000 0.433 202 H N 0.130 119.111 119.070 -0.149 0.000 2.321 202 H HA -0.147 4.999 4.556 0.984 0.000 0.300 202 H C 2.114 177.311 175.328 -0.218 0.000 1.087 202 H CA 1.618 57.568 56.048 -0.163 0.000 1.319 202 H CB -0.164 29.497 29.762 -0.167 0.000 1.379 202 H HN 0.159 nan 8.280 nan 0.000 0.501 203 L N 0.978 122.056 121.223 -0.241 0.000 1.989 203 L HA -0.116 4.852 4.340 1.047 0.000 0.211 203 L C 1.213 178.001 176.870 -0.136 0.000 1.071 203 L CA 1.262 55.928 54.840 -0.289 0.000 0.749 203 L CB -0.578 41.184 42.059 -0.495 0.000 0.890 203 L HN 0.021 nan 8.230 nan 0.000 0.431 204 L N 0.000 121.155 121.223 -0.113 0.000 2.949 204 L HA 0.000 4.968 4.340 1.047 0.000 0.249 204 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 204 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502