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 3f2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSVNRTNGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIXXX RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE DATA SEQUENCE AADVRQSFCS HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQTMS 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 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.639 32.600 0.064 0.000 1.302 2 K N 1.964 122.408 120.400 0.074 0.000 2.525 2 K HA 0.303 4.624 4.320 0.002 0.000 0.192 2 K C 0.861 177.550 176.600 0.149 0.000 1.029 2 K CA 0.465 56.806 56.287 0.090 0.000 1.029 2 K CB 0.104 32.653 32.500 0.081 0.000 0.814 2 K HN 0.831 nan 8.250 nan 0.000 0.503 3 L N -0.204 121.111 121.223 0.154 0.000 2.640 3 L HA 0.164 4.505 4.340 0.002 0.000 0.230 3 L C 1.908 178.916 176.870 0.230 0.000 1.123 3 L CA -0.040 54.953 54.840 0.256 0.000 0.900 3 L CB -0.187 41.960 42.059 0.146 0.000 1.146 3 L HN -0.024 nan 8.230 nan 0.000 0.484 4 A N 1.422 124.312 122.820 0.116 0.000 1.940 4 A HA -0.118 4.203 4.320 0.002 0.000 0.219 4 A C -0.231 177.359 177.584 0.010 0.000 1.176 4 A CA 1.512 53.577 52.037 0.047 0.000 0.631 4 A CB -1.402 17.609 19.000 0.018 0.000 0.814 4 A HN 0.274 nan 8.150 nan 0.000 0.446 5 P HA -0.130 nan 4.420 nan 0.000 0.218 5 P C 0.802 177.975 177.300 -0.212 0.000 1.149 5 P CA 1.080 64.079 63.100 -0.168 0.000 0.817 5 P CB -0.195 31.328 31.700 -0.295 0.000 0.785 6 Y N -0.894 119.413 120.300 0.012 0.000 2.200 6 Y HA -0.087 4.464 4.550 0.001 0.000 0.290 6 Y C 2.348 178.239 175.900 -0.015 0.000 1.137 6 Y CA 0.849 58.957 58.100 0.014 0.000 1.163 6 Y CB -1.230 37.259 38.460 0.048 0.000 0.988 6 Y HN -0.132 nan 8.280 nan 0.000 0.518 7 I N -0.739 119.916 120.570 0.142 0.000 2.179 7 I HA -0.280 3.891 4.170 0.002 0.000 0.242 7 I C 2.338 178.474 176.117 0.032 0.000 1.088 7 I CA 1.032 62.386 61.300 0.089 0.000 1.357 7 I CB -0.463 37.549 38.000 0.020 0.000 1.051 7 I HN 0.204 nan 8.210 nan 0.000 0.409 8 L N 0.856 122.063 121.223 -0.027 0.000 2.012 8 L HA -0.222 4.119 4.340 0.002 0.000 0.210 8 L C 2.454 179.311 176.870 -0.023 0.000 1.073 8 L CA 2.002 56.816 54.840 -0.044 0.000 0.748 8 L CB -0.700 41.325 42.059 -0.056 0.000 0.891 8 L HN 0.159 nan 8.230 nan 0.000 0.431 9 E N -0.534 119.643 120.200 -0.038 0.000 2.150 9 E HA -0.159 4.192 4.350 0.002 0.000 0.193 9 E C 2.246 178.811 176.600 -0.058 0.000 0.985 9 E CA 0.836 57.206 56.400 -0.051 0.000 0.814 9 E CB -0.471 29.185 29.700 -0.075 0.000 0.752 9 E HN 0.343 nan 8.360 nan 0.000 0.466 10 L N 0.716 121.903 121.223 -0.060 0.000 2.017 10 L HA -0.132 4.209 4.340 0.002 0.000 0.208 10 L C 2.347 179.300 176.870 0.138 0.000 1.073 10 L CA 1.405 56.191 54.840 -0.091 0.000 0.745 10 L CB -0.873 41.092 42.059 -0.157 0.000 0.894 10 L HN 0.108 nan 8.230 nan 0.000 0.432 11 L N -1.717 119.637 121.223 0.219 0.000 2.201 11 L HA -0.173 4.168 4.340 0.002 0.000 0.212 11 L C 2.221 179.143 176.870 0.087 0.000 1.105 11 L CA 1.024 55.974 54.840 0.183 0.000 0.775 11 L CB -0.641 41.448 42.059 0.050 0.000 0.913 11 L HN 0.244 nan 8.230 nan 0.000 0.440 12 T N -1.398 113.183 114.554 0.045 0.000 2.821 12 T HA -0.137 4.214 4.350 0.002 0.000 0.267 12 T C 2.067 176.785 174.700 0.030 0.000 1.046 12 T CA 1.454 63.568 62.100 0.023 0.000 1.139 12 T CB -0.011 68.857 68.868 0.000 0.000 0.871 12 T HN 0.219 nan 8.240 nan 0.000 0.454 13 S N 0.281 115.995 115.700 0.024 0.000 2.507 13 S HA 0.004 4.475 4.470 0.002 0.000 0.235 13 S C 1.924 176.565 174.600 0.068 0.000 0.988 13 S CA 0.345 58.559 58.200 0.023 0.000 0.944 13 S CB -0.085 63.098 63.200 -0.027 0.000 0.762 13 S HN 0.243 nan 8.310 nan 0.000 0.526 14 V N 1.025 120.997 119.914 0.097 0.000 2.806 14 V HA 0.104 4.225 4.120 0.002 0.000 0.239 14 V C 1.627 177.776 176.094 0.093 0.000 1.113 14 V CA 0.796 63.170 62.300 0.124 0.000 1.137 14 V CB -0.392 31.533 31.823 0.169 0.000 0.865 14 V HN 0.286 nan 8.190 nan 0.000 0.482 15 N N 0.711 119.451 118.700 0.067 0.000 2.381 15 N HA -0.133 4.608 4.740 0.002 0.000 0.182 15 N C 1.866 177.403 175.510 0.044 0.000 1.025 15 N CA 0.949 54.028 53.050 0.048 0.000 0.888 15 N CB -0.168 38.338 38.487 0.031 0.000 0.965 15 N HN 0.545 nan 8.380 nan 0.000 0.438 16 R N -0.446 120.082 120.500 0.046 0.000 2.061 16 R HA 0.010 4.351 4.340 0.002 0.000 0.230 16 R C 0.136 176.460 176.300 0.040 0.000 1.140 16 R CA 1.066 57.188 56.100 0.037 0.000 0.940 16 R CB -1.369 28.951 30.300 0.034 0.000 0.839 16 R HN -0.075 nan 8.270 nan 0.000 0.429 17 T N 2.159 116.748 114.554 0.057 0.000 2.769 17 T HA 0.020 4.371 4.350 0.002 0.000 0.293 17 T C 0.571 175.307 174.700 0.059 0.000 0.931 17 T CA 0.031 62.166 62.100 0.059 0.000 1.139 17 T CB 1.072 69.990 68.868 0.084 0.000 0.881 17 T HN 0.365 nan 8.240 nan 0.000 0.532 18 N N 3.179 121.895 118.700 0.027 0.000 2.096 18 N HA -0.166 4.575 4.740 0.002 0.000 0.195 18 N C 2.046 177.582 175.510 0.043 0.000 1.017 18 N CA 1.685 54.742 53.050 0.012 0.000 0.870 18 N CB -0.063 38.403 38.487 -0.035 0.000 1.024 18 N HN 0.730 nan 8.380 nan 0.000 0.434 19 G N -2.046 106.796 108.800 0.071 0.000 2.838 19 G HA2 -0.046 3.915 3.960 0.002 0.000 0.210 19 G HA3 -0.046 3.915 3.960 0.002 0.000 0.210 19 G C 1.314 176.418 174.900 0.340 0.000 1.153 19 G CA 0.554 45.794 45.100 0.234 0.000 0.778 19 G HN 0.250 nan 8.290 nan 0.000 0.539 20 T N 1.995 116.679 114.554 0.216 0.000 2.665 20 T HA -0.187 4.164 4.350 0.002 0.000 0.268 20 T C 2.799 177.589 174.700 0.149 0.000 1.035 20 T CA 1.699 63.913 62.100 0.191 0.000 1.151 20 T CB -0.367 68.609 68.868 0.179 0.000 0.862 20 T HN 0.356 nan 8.240 nan 0.000 0.438 21 A N 1.860 124.758 122.820 0.130 0.000 1.908 21 A HA -0.162 4.159 4.320 0.002 0.000 0.218 21 A C 2.009 179.632 177.584 0.065 0.000 1.181 21 A CA 2.079 54.168 52.037 0.088 0.000 0.627 21 A CB -0.779 18.256 19.000 0.059 0.000 0.818 21 A HN 0.500 nan 8.150 nan 0.000 0.445 22 D N -0.910 119.557 120.400 0.112 0.000 2.317 22 D HA 0.001 4.642 4.640 0.002 0.000 0.211 22 D C 1.702 177.956 176.300 -0.076 0.000 0.966 22 D CA 0.613 54.659 54.000 0.077 0.000 0.876 22 D CB -0.006 40.933 40.800 0.232 0.000 0.927 22 D HN 0.464 nan 8.370 nan 0.000 0.519 23 L N -0.009 121.160 121.223 -0.090 0.000 2.209 23 L HA 0.043 4.384 4.340 0.002 0.000 0.207 23 L C 1.754 178.466 176.870 -0.264 0.000 1.094 23 L CA 0.403 55.062 54.840 -0.300 0.000 0.790 23 L CB 0.039 41.955 42.059 -0.238 0.000 0.932 23 L HN 0.030 nan 8.230 nan 0.000 0.447 24 L N -0.320 120.817 121.223 -0.144 0.000 1.970 24 L HA -0.190 4.151 4.340 0.002 0.000 0.212 24 L C 2.333 179.113 176.870 -0.150 0.000 1.071 24 L CA 2.220 56.986 54.840 -0.124 0.000 0.751 24 L CB -0.804 41.288 42.059 0.054 0.000 0.889 24 L HN 0.084 nan 8.230 nan 0.000 0.432 25 V N 0.251 120.107 119.914 -0.097 0.000 2.295 25 V HA -0.181 3.940 4.120 0.002 0.000 0.246 25 V C -0.043 175.968 176.094 -0.139 0.000 1.049 25 V CA 2.219 64.464 62.300 -0.091 0.000 1.024 25 V CB -1.911 29.882 31.823 -0.050 0.000 0.648 25 V HN 0.370 nan 8.190 nan 0.000 0.447 26 P HA -0.146 nan 4.420 nan 0.000 0.215 26 P C 1.910 179.083 177.300 -0.211 0.000 1.153 26 P CA 1.151 64.139 63.100 -0.187 0.000 0.853 26 P CB -0.062 31.495 31.700 -0.239 0.000 0.788 27 L N -0.881 120.180 121.223 -0.269 0.000 2.027 27 L HA -0.119 4.222 4.340 0.002 0.000 0.206 27 L C 2.165 178.873 176.870 -0.271 0.000 1.074 27 L CA 1.749 56.410 54.840 -0.299 0.000 0.745 27 L CB -1.426 40.366 42.059 -0.445 0.000 0.898 27 L HN -0.130 nan 8.230 nan 0.000 0.433 28 L N -0.837 120.215 121.223 -0.286 0.000 2.042 28 L HA -0.222 4.119 4.340 0.002 0.000 0.210 28 L C 2.767 179.505 176.870 -0.220 0.000 1.076 28 L CA 1.388 56.034 54.840 -0.324 0.000 0.749 28 L CB -0.573 41.254 42.059 -0.387 0.000 0.893 28 L HN 0.244 nan 8.230 nan 0.000 0.432 29 R N -0.486 119.919 120.500 -0.159 0.000 2.096 29 R HA -0.132 4.209 4.340 0.002 0.000 0.235 29 R C 2.268 178.511 176.300 -0.094 0.000 1.127 29 R CA 0.940 56.979 56.100 -0.101 0.000 0.968 29 R CB -0.144 30.107 30.300 -0.081 0.000 0.861 29 R HN 0.340 nan 8.270 nan 0.000 0.440 30 E N 0.957 121.086 120.200 -0.117 0.000 2.028 30 E HA -0.113 4.238 4.350 0.002 0.000 0.190 30 E C 2.152 178.698 176.600 -0.091 0.000 0.984 30 E CA 0.886 57.227 56.400 -0.098 0.000 0.800 30 E CB -0.296 29.337 29.700 -0.110 0.000 0.758 30 E HN 0.268 nan 8.360 nan 0.000 0.448 31 L N 0.770 121.918 121.223 -0.124 0.000 2.129 31 L HA -0.212 4.129 4.340 0.002 0.000 0.212 31 L C 2.339 179.163 176.870 -0.078 0.000 1.087 31 L CA 1.179 55.953 54.840 -0.111 0.000 0.757 31 L CB -0.460 41.499 42.059 -0.167 0.000 0.896 31 L HN 0.067 nan 8.230 nan 0.000 0.434 32 A N -0.432 122.341 122.820 -0.078 0.000 2.121 32 A HA -0.175 4.146 4.320 0.002 0.000 0.218 32 A C 2.204 179.787 177.584 -0.002 0.000 1.154 32 A CA 1.188 53.214 52.037 -0.018 0.000 0.679 32 A CB -0.296 18.706 19.000 0.003 0.000 0.795 32 A HN 0.348 nan 8.150 nan 0.000 0.458 33 K N -1.423 118.965 120.400 -0.020 0.000 2.362 33 K HA 0.080 4.401 4.320 0.002 0.000 0.200 33 K C 1.151 177.750 176.600 -0.003 0.000 1.046 33 K CA 0.584 56.864 56.287 -0.012 0.000 0.952 33 K CB -0.172 32.316 32.500 -0.020 0.000 0.753 33 K HN 0.693 nan 8.250 nan 0.000 0.466 34 G N 1.406 110.205 108.800 -0.001 0.000 2.131 34 G HA2 -0.252 3.709 3.960 0.002 0.000 0.223 34 G HA3 -0.252 3.709 3.960 0.002 0.000 0.223 34 G C -0.274 174.635 174.900 0.016 0.000 0.990 34 G CA -0.161 44.947 45.100 0.014 0.000 0.671 34 G HN 0.235 nan 8.290 nan 0.000 0.521 35 R N -0.220 120.283 120.500 0.004 0.000 2.837 35 R HA 0.545 4.886 4.340 0.002 0.000 0.271 35 R C -2.722 173.580 176.300 0.003 0.000 0.993 35 R CA -2.086 54.019 56.100 0.009 0.000 0.931 35 R CB 1.721 32.024 30.300 0.005 0.000 1.206 35 R HN 0.009 nan 8.270 nan 0.000 0.474 36 P HA 0.014 nan 4.420 nan 0.000 0.267 36 P C -1.005 176.299 177.300 0.006 0.000 1.200 36 P CA -0.117 62.993 63.100 0.018 0.000 0.772 36 P CB 0.553 32.275 31.700 0.037 0.000 0.855 37 V N 2.125 122.039 119.914 0.000 0.000 2.444 37 V HA 0.313 4.434 4.120 0.002 0.000 0.294 37 V C 0.386 176.487 176.094 0.012 0.000 1.022 37 V CA -0.572 61.719 62.300 -0.015 0.000 0.850 37 V CB 1.419 33.208 31.823 -0.056 0.000 0.992 37 V HN 0.666 nan 8.190 nan 0.000 0.426 38 S N 4.754 120.461 115.700 0.013 0.000 2.617 38 S HA 0.367 4.838 4.470 0.002 0.000 0.269 38 S C 1.074 175.688 174.600 0.024 0.000 1.292 38 S CA -0.436 57.784 58.200 0.033 0.000 1.010 38 S CB 1.368 64.583 63.200 0.025 0.000 0.944 38 S HN 0.745 nan 8.310 nan 0.000 0.536 39 R N 0.325 120.853 120.500 0.047 0.000 2.120 39 R HA -0.117 4.224 4.340 0.002 0.000 0.234 39 R C 2.156 178.469 176.300 0.022 0.000 1.123 39 R CA 2.023 58.149 56.100 0.043 0.000 0.975 39 R CB -1.130 29.209 30.300 0.064 0.000 0.866 39 R HN 0.953 nan 8.270 nan 0.000 0.446 40 T N -2.787 111.779 114.554 0.019 0.000 2.904 40 T HA -0.032 4.319 4.350 0.002 0.000 0.267 40 T C 1.817 176.514 174.700 -0.005 0.000 1.059 40 T CA 1.558 63.666 62.100 0.013 0.000 1.137 40 T CB -0.331 68.546 68.868 0.015 0.000 0.879 40 T HN 0.136 nan 8.240 nan 0.000 0.467 41 T N 2.125 116.670 114.554 -0.014 0.000 2.737 41 T HA 0.131 4.482 4.350 0.002 0.000 0.265 41 T C 1.842 176.506 174.700 -0.060 0.000 1.038 41 T CA 0.951 63.032 62.100 -0.031 0.000 1.144 41 T CB -0.501 68.349 68.868 -0.031 0.000 0.866 41 T HN 0.224 nan 8.240 nan 0.000 0.434 42 L N 0.661 121.840 121.223 -0.074 0.000 2.012 42 L HA -0.159 4.182 4.340 0.002 0.000 0.210 42 L C 2.912 179.691 176.870 -0.152 0.000 1.073 42 L CA 1.668 56.429 54.840 -0.133 0.000 0.748 42 L CB -0.694 41.284 42.059 -0.135 0.000 0.891 42 L HN 0.291 nan 8.230 nan 0.000 0.431 43 A N -0.255 122.520 122.820 -0.074 0.000 1.940 43 A HA -0.187 4.134 4.320 0.002 0.000 0.219 43 A C 2.271 179.837 177.584 -0.030 0.000 1.176 43 A CA 1.789 53.813 52.037 -0.021 0.000 0.631 43 A CB -1.241 17.793 19.000 0.057 0.000 0.814 43 A HN 0.540 nan 8.150 nan 0.000 0.446 44 G N -0.098 108.682 108.800 -0.034 0.000 2.418 44 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 44 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 44 G C 1.506 176.371 174.900 -0.059 0.000 1.158 44 G CA 1.078 46.161 45.100 -0.028 0.000 0.771 44 G HN 0.491 nan 8.290 nan 0.000 0.545 45 I N 0.224 120.734 120.570 -0.100 0.000 2.394 45 I HA -0.068 4.103 4.170 0.002 0.000 0.251 45 I C 2.294 178.307 176.117 -0.174 0.000 1.136 45 I CA 0.759 61.983 61.300 -0.125 0.000 1.425 45 I CB -0.047 37.865 38.000 -0.146 0.000 1.079 45 I HN 0.113 nan 8.210 nan 0.000 0.425 46 L N -0.323 120.735 121.223 -0.276 0.000 2.567 46 L HA 0.047 4.388 4.340 0.002 0.000 0.225 46 L C 0.407 177.175 176.870 -0.171 0.000 1.119 46 L CA 0.111 54.680 54.840 -0.452 0.000 0.871 46 L CB -0.309 41.055 42.059 -1.158 0.000 1.036 46 L HN 0.227 nan 8.230 nan 0.000 0.459 47 D N -0.824 119.563 120.400 -0.022 0.000 2.689 47 D HA -0.217 4.423 4.640 0.002 0.000 0.237 47 D C -0.745 175.760 176.300 0.341 0.000 1.148 47 D CA 0.446 54.519 54.000 0.122 0.000 0.656 47 D CB -0.498 40.367 40.800 0.107 0.000 1.050 47 D HN 0.089 nan 8.370 nan 0.000 0.426 48 W N -0.320 120.974 121.300 -0.011 0.000 2.655 48 W HA 0.568 5.229 4.660 0.001 0.000 0.358 48 W C -1.836 174.680 176.519 -0.005 0.000 1.100 48 W CA -2.303 55.038 57.345 -0.008 0.000 1.195 48 W CB -0.261 29.193 29.460 -0.010 0.000 1.403 48 W HN -0.088 nan 8.180 nan 0.000 0.589 49 P HA 0.246 nan 4.420 nan 0.000 0.277 49 P C 0.280 177.667 177.300 0.145 0.000 1.240 49 P CA -0.087 63.083 63.100 0.116 0.000 0.798 49 P CB 0.832 32.558 31.700 0.043 0.000 0.979 50 A N 1.857 124.739 122.820 0.102 0.000 1.972 50 A HA -0.198 4.123 4.320 0.002 0.000 0.219 50 A C 1.997 179.638 177.584 0.095 0.000 1.169 50 A CA 1.479 53.576 52.037 0.099 0.000 0.635 50 A CB -1.021 18.018 19.000 0.064 0.000 0.810 50 A HN 0.682 nan 8.150 nan 0.000 0.446 51 E N 0.610 120.849 120.200 0.065 0.000 2.077 51 E HA -0.256 4.095 4.350 0.002 0.000 0.193 51 E C 2.159 178.790 176.600 0.052 0.000 0.989 51 E CA 1.508 57.935 56.400 0.045 0.000 0.800 51 E CB -0.379 29.333 29.700 0.019 0.000 0.746 51 E HN 0.650 nan 8.360 nan 0.000 0.452 52 R N 0.249 120.778 120.500 0.048 0.000 2.073 52 R HA -0.089 4.252 4.340 0.002 0.000 0.234 52 R C 2.587 179.008 176.300 0.203 0.000 1.134 52 R CA 1.462 57.572 56.100 0.017 0.000 0.952 52 R CB -0.198 29.998 30.300 -0.174 0.000 0.850 52 R HN 0.097 nan 8.270 nan 0.000 0.433 53 V N 1.123 121.244 119.914 0.345 0.000 2.324 53 V HA -0.285 3.836 4.120 0.002 0.000 0.250 53 V C 2.461 178.679 176.094 0.207 0.000 1.060 53 V CA 2.081 64.586 62.300 0.342 0.000 1.042 53 V CB -0.776 31.177 31.823 0.215 0.000 0.650 53 V HN 0.553 nan 8.190 nan 0.000 0.450 54 A N -0.365 122.544 122.820 0.149 0.000 1.969 54 A HA -0.017 4.304 4.320 0.002 0.000 0.218 54 A C 2.418 180.072 177.584 0.117 0.000 1.169 54 A CA 1.812 53.920 52.037 0.118 0.000 0.635 54 A CB -0.663 18.384 19.000 0.079 0.000 0.810 54 A HN 0.567 nan 8.150 nan 0.000 0.445 55 A N -0.345 122.538 122.820 0.104 0.000 1.865 55 A HA -0.050 4.271 4.320 0.002 0.000 0.217 55 A C 2.232 179.885 177.584 0.116 0.000 1.191 55 A CA 1.933 54.021 52.037 0.085 0.000 0.623 55 A CB -1.036 17.992 19.000 0.048 0.000 0.826 55 A HN 0.397 nan 8.150 nan 0.000 0.444 56 V N 0.237 120.245 119.914 0.157 0.000 2.295 56 V HA -0.262 3.859 4.120 0.002 0.000 0.246 56 V C 2.583 178.795 176.094 0.197 0.000 1.049 56 V CA 1.984 64.396 62.300 0.186 0.000 1.024 56 V CB -0.835 31.146 31.823 0.264 0.000 0.648 56 V HN 0.564 nan 8.190 nan 0.000 0.447 57 L N -0.164 121.180 121.223 0.201 0.000 2.083 57 L HA -0.191 4.150 4.340 0.002 0.000 0.209 57 L C 2.635 179.646 176.870 0.236 0.000 1.083 57 L CA 1.666 56.653 54.840 0.245 0.000 0.752 57 L CB -0.641 41.569 42.059 0.252 0.000 0.899 57 L HN 0.356 nan 8.230 nan 0.000 0.433 58 E N 0.109 120.414 120.200 0.176 0.000 2.160 58 E HA -0.227 4.124 4.350 0.002 0.000 0.195 58 E C 2.192 178.868 176.600 0.128 0.000 0.991 58 E CA 1.224 57.708 56.400 0.139 0.000 0.810 58 E CB 0.019 29.776 29.700 0.096 0.000 0.742 58 E HN 0.377 nan 8.360 nan 0.000 0.466 59 Q N -0.299 119.580 119.800 0.132 0.000 2.172 59 Q HA 0.083 4.424 4.340 0.002 0.000 0.200 59 Q C 0.456 176.530 176.000 0.123 0.000 0.964 59 Q CA 1.104 56.975 55.803 0.113 0.000 0.855 59 Q CB -0.192 28.612 28.738 0.110 0.000 0.918 59 Q HN 0.269 nan 8.270 nan 0.000 0.444 60 A N 2.131 125.053 122.820 0.170 0.000 2.807 60 A HA 0.216 4.537 4.320 0.002 0.000 0.307 60 A C 1.272 178.941 177.584 0.141 0.000 1.532 60 A CA -0.037 52.094 52.037 0.156 0.000 1.215 60 A CB -0.382 18.776 19.000 0.264 0.000 1.127 60 A HN 0.306 nan 8.150 nan 0.000 0.543 61 T N -1.479 113.129 114.554 0.090 0.000 3.035 61 T HA -0.073 4.278 4.350 0.002 0.000 0.268 61 T C 1.468 176.197 174.700 0.049 0.000 1.109 61 T CA 1.694 63.842 62.100 0.080 0.000 1.119 61 T CB -0.130 68.766 68.868 0.045 0.000 0.900 61 T HN 0.359 nan 8.240 nan 0.000 0.503 62 S N 1.038 116.741 115.700 0.005 0.000 2.558 62 S HA 0.113 4.584 4.470 0.002 0.000 0.217 62 S C 0.784 175.405 174.600 0.034 0.000 0.975 62 S CA -0.120 58.011 58.200 -0.113 0.000 0.912 62 S CB -0.285 62.699 63.200 -0.361 0.000 0.776 62 S HN 0.605 nan 8.310 nan 0.000 0.526 63 T N 3.650 118.292 114.554 0.147 0.000 2.905 63 T HA 0.010 4.361 4.350 0.002 0.000 0.299 63 T C 0.132 174.798 174.700 -0.057 0.000 1.024 63 T CA 0.660 62.825 62.100 0.109 0.000 1.151 63 T CB 0.263 69.152 68.868 0.035 0.000 0.987 63 T HN 0.345 nan 8.240 nan 0.000 0.535 64 E N 1.699 121.868 120.200 -0.051 0.000 2.191 64 E HA 0.418 4.769 4.350 0.002 0.000 0.278 64 E C -1.065 175.386 176.600 -0.247 0.000 0.972 64 E CA -0.544 55.835 56.400 -0.035 0.000 0.804 64 E CB 1.045 30.824 29.700 0.132 0.000 1.110 64 E HN 0.558 nan 8.360 nan 0.000 0.394 65 Y N 1.076 121.438 120.300 0.103 0.000 2.499 65 Y HA 0.171 4.721 4.550 0.001 0.000 0.347 65 Y C 0.255 176.192 175.900 0.061 0.000 0.987 65 Y CA -1.122 57.025 58.100 0.078 0.000 1.044 65 Y CB 1.309 39.809 38.460 0.066 0.000 1.245 65 Y HN 0.559 nan 8.280 nan 0.000 0.461 66 D N 0.392 120.918 120.400 0.211 0.000 2.478 66 D HA 0.115 4.756 4.640 0.002 0.000 0.269 66 D C 0.807 177.176 176.300 0.114 0.000 1.232 66 D CA -0.643 53.435 54.000 0.131 0.000 1.059 66 D CB 0.596 41.453 40.800 0.094 0.000 1.104 66 D HN 0.630 nan 8.370 nan 0.000 0.566 67 K N -0.966 119.480 120.400 0.076 0.000 2.280 67 K HA -0.142 4.179 4.320 0.002 0.000 0.202 67 K C 0.152 176.779 176.600 0.046 0.000 1.047 67 K CA 1.270 57.590 56.287 0.055 0.000 0.942 67 K CB -0.181 32.343 32.500 0.041 0.000 0.739 67 K HN 0.234 nan 8.250 nan 0.000 0.457 68 D N 0.195 120.627 120.400 0.054 0.000 2.349 68 D HA 0.080 4.721 4.640 0.002 0.000 0.214 68 D C 0.840 177.168 176.300 0.047 0.000 1.063 68 D CA 0.799 54.824 54.000 0.042 0.000 0.847 68 D CB 0.856 41.680 40.800 0.040 0.000 0.933 68 D HN 0.519 nan 8.370 nan 0.000 0.513 69 G N 1.490 110.336 108.800 0.078 0.000 2.143 69 G HA2 -0.293 3.668 3.960 0.002 0.000 0.249 69 G HA3 -0.293 3.668 3.960 0.002 0.000 0.249 69 G C 0.088 175.111 174.900 0.206 0.000 0.981 69 G CA -0.232 44.915 45.100 0.078 0.000 0.665 69 G HN 0.344 nan 8.290 nan 0.000 0.528 70 N N -0.294 118.515 118.700 0.182 0.000 2.508 70 N HA 0.459 5.200 4.740 0.002 0.000 0.264 70 N C 0.644 176.291 175.510 0.227 0.000 1.216 70 N CA -0.329 52.823 53.050 0.169 0.000 0.943 70 N CB 0.796 39.339 38.487 0.092 0.000 1.113 70 N HN 0.305 nan 8.380 nan 0.000 0.447 71 I N 2.465 123.120 120.570 0.142 0.000 2.556 71 I HA -0.003 4.168 4.170 0.002 0.000 0.284 71 I C 1.331 177.432 176.117 -0.028 0.000 1.114 71 I CA 0.328 61.609 61.300 -0.032 0.000 1.418 71 I CB 0.351 38.304 38.000 -0.079 0.000 1.394 71 I HN 0.642 nan 8.210 nan 0.000 0.552 72 I N 1.964 122.509 120.570 -0.043 0.000 4.327 72 I HA 0.515 4.686 4.170 0.002 0.000 0.331 72 I C 0.567 176.690 176.117 0.010 0.000 1.348 72 I CA -0.131 61.171 61.300 0.003 0.000 1.152 72 I CB 0.783 38.811 38.000 0.047 0.000 1.151 72 I HN 0.515 nan 8.210 nan 0.000 0.410 73 G N 0.894 109.697 108.800 0.005 0.000 2.733 73 G HA2 0.530 4.491 3.960 0.002 0.000 0.289 73 G HA3 0.530 4.491 3.960 0.002 0.000 0.289 73 G C -2.179 172.733 174.900 0.020 0.000 1.473 73 G CA -0.317 44.817 45.100 0.056 0.000 1.123 73 G HN 0.182 nan 8.290 nan 0.000 0.544 74 Y N 2.559 122.555 120.300 -0.507 0.000 2.477 74 Y HA 0.425 4.976 4.550 0.002 0.000 0.332 74 Y C 1.024 176.297 175.900 -1.045 0.000 1.151 74 Y CA 0.488 58.173 58.100 -0.692 0.000 1.349 74 Y CB 0.774 39.022 38.460 -0.354 0.000 1.108 74 Y HN 1.402 nan 8.280 nan 0.000 0.567 75 G N 2.161 109.735 108.800 -2.043 0.000 3.444 75 G HA2 -0.374 3.587 3.960 0.002 0.000 0.222 75 G HA3 -0.374 3.587 3.960 0.002 0.000 0.222 75 G C -0.458 173.999 174.900 -0.738 0.000 1.358 75 G CA 0.416 44.852 45.100 -1.106 0.000 0.880 75 G HN 0.645 nan 8.290 nan 0.000 0.555 76 L N 1.731 122.511 121.223 -0.738 0.000 2.307 76 L HA 0.826 5.167 4.340 0.002 0.000 0.282 76 L C 0.270 176.924 176.870 -0.361 0.000 1.051 76 L CA 0.758 55.276 54.840 -0.537 0.000 0.804 76 L CB 2.025 43.630 42.059 -0.756 0.000 1.197 76 L HN 0.614 nan 8.230 nan 0.000 0.431 77 T N 3.967 118.451 114.554 -0.117 0.000 2.894 77 T HA 0.403 4.754 4.350 0.002 0.000 0.309 77 T C 0.649 175.451 174.700 0.171 0.000 1.208 77 T CA -0.625 61.496 62.100 0.035 0.000 1.016 77 T CB 0.836 69.811 68.868 0.178 0.000 1.192 77 T HN 0.579 nan 8.240 nan 0.000 0.491 78 L N 1.334 122.649 121.223 0.153 0.000 2.509 78 L HA 0.346 4.687 4.340 0.002 0.000 0.222 78 L C 1.450 178.459 176.870 0.232 0.000 1.123 78 L CA 0.197 55.153 54.840 0.193 0.000 0.856 78 L CB -0.092 42.034 42.059 0.111 0.000 0.985 78 L HN 0.440 nan 8.230 nan 0.000 0.456 79 R N 1.845 122.442 120.500 0.162 0.000 2.297 79 R HA 0.139 4.480 4.340 0.002 0.000 0.308 79 R C 0.150 176.340 176.300 -0.184 0.000 1.029 79 R CA -0.431 55.689 56.100 0.033 0.000 0.929 79 R CB 0.853 31.186 30.300 0.055 0.000 1.046 79 R HN 0.020 nan 8.270 nan 0.000 0.461 80 E N 2.605 122.501 120.200 -0.507 0.000 2.502 80 E HA -0.065 4.286 4.350 0.002 0.000 0.261 80 E C -0.697 175.578 176.600 -0.541 0.000 0.974 80 E CA 0.756 56.489 56.400 -1.112 0.000 0.936 80 E CB 0.591 29.894 29.700 -0.662 0.000 0.926 80 E HN 0.750 nan 8.360 nan 0.000 0.459 81 T N -0.068 114.213 114.554 -0.454 0.000 2.716 81 T HA 0.260 4.611 4.350 0.002 0.000 0.286 81 T C 0.681 175.379 174.700 -0.004 0.000 1.052 81 T CA -0.482 61.590 62.100 -0.046 0.000 1.024 81 T CB 1.265 70.268 68.868 0.224 0.000 1.349 81 T HN 0.209 nan 8.240 nan 0.000 0.525 82 S N -0.477 115.159 115.700 -0.105 0.000 2.515 82 S HA 0.116 4.587 4.470 0.002 0.000 0.231 82 S C -0.495 173.871 174.600 -0.389 0.000 0.987 82 S CA 0.498 58.508 58.200 -0.316 0.000 0.936 82 S CB -0.637 62.211 63.200 -0.586 0.000 0.766 82 S HN 0.601 nan 8.310 nan 0.000 0.528 83 Y N 0.965 121.423 120.300 0.263 0.000 2.464 83 Y HA 0.475 5.026 4.550 0.001 0.000 0.326 83 Y C -0.161 175.947 175.900 0.346 0.000 0.969 83 Y CA -1.000 57.272 58.100 0.286 0.000 1.270 83 Y CB 0.424 39.027 38.460 0.239 0.000 1.103 83 Y HN -0.222 nan 8.280 nan 0.000 0.491 84 V N 4.566 124.688 119.914 0.348 0.000 2.546 84 V HA 0.177 4.298 4.120 0.002 0.000 0.284 84 V C -0.614 175.595 176.094 0.192 0.000 1.050 84 V CA -0.461 61.943 62.300 0.172 0.000 0.981 84 V CB 1.000 32.865 31.823 0.071 0.000 0.990 84 V HN 0.606 nan 8.190 nan 0.000 0.474 85 F N 4.318 124.218 119.950 -0.084 0.000 2.810 85 F HA 0.459 4.987 4.527 0.002 0.000 0.373 85 F C 0.123 175.878 175.800 -0.077 0.000 1.174 85 F CA -0.439 57.552 58.000 -0.015 0.000 1.141 85 F CB 0.967 40.006 39.000 0.064 0.000 1.420 85 F HN 0.557 nan 8.300 nan 0.000 0.518 86 E N 6.652 126.691 120.200 -0.269 0.000 2.174 86 E HA 0.526 4.877 4.350 0.002 0.000 0.282 86 E C -0.416 176.015 176.600 -0.283 0.000 0.992 86 E CA -0.483 55.789 56.400 -0.214 0.000 0.803 86 E CB 2.378 31.984 29.700 -0.156 0.000 1.090 86 E HN 0.502 nan 8.360 nan 0.000 0.396 92 L N 2.651 123.749 121.223 -0.209 0.000 2.421 92 L HA 0.713 5.054 4.340 0.002 0.000 0.267 92 L C -0.679 175.925 176.870 -0.444 0.000 1.036 92 L CA -1.150 53.589 54.840 -0.168 0.000 0.829 92 L CB 1.026 43.142 42.059 0.095 0.000 1.437 92 L HN 0.385 nan 8.230 nan 0.000 0.488 93 Y N -0.916 119.493 120.300 0.182 0.000 2.581 93 Y HA 0.722 5.274 4.550 0.002 0.000 0.345 93 Y C -0.125 175.859 175.900 0.141 0.000 1.036 93 Y CA -0.850 57.373 58.100 0.205 0.000 1.042 93 Y CB 2.038 40.609 38.460 0.184 0.000 1.289 93 Y HN 0.527 nan 8.280 nan 0.000 0.471 94 A N 0.086 123.131 122.820 0.375 0.000 2.423 94 A HA 0.552 4.873 4.320 0.002 0.000 0.304 94 A C -0.728 177.080 177.584 0.372 0.000 1.104 94 A CA -0.725 51.441 52.037 0.215 0.000 0.757 94 A CB 0.692 19.742 19.000 0.084 0.000 1.313 94 A HN 0.876 nan 8.150 nan 0.000 0.423 95 W N 0.286 121.633 121.300 0.078 0.000 2.467 95 W HA 0.175 4.837 4.660 0.004 0.000 0.275 95 W C 0.886 177.332 176.519 -0.122 0.000 1.239 95 W CA 0.351 57.713 57.345 0.028 0.000 1.266 95 W CB -1.056 28.397 29.460 -0.012 0.000 1.112 95 W HN 0.996 nan 8.180 nan 0.000 0.576 96 C N -4.238 114.916 119.300 -0.243 0.000 3.295 96 C HA 0.783 5.244 4.460 0.002 0.000 0.341 96 C C 1.577 175.849 174.990 -1.196 0.000 1.418 96 C CA -0.748 57.725 59.018 -0.908 0.000 1.240 96 C CB 1.077 28.505 27.740 -0.521 0.000 1.562 96 C HN 0.126 nan 8.230 nan 0.000 0.457 97 A N 0.251 122.222 122.820 -1.417 0.000 1.877 97 A HA -0.055 4.266 4.320 0.002 0.000 0.216 97 A C 1.893 179.046 177.584 -0.718 0.000 1.186 97 A CA 2.214 53.476 52.037 -1.292 0.000 0.620 97 A CB -0.754 17.230 19.000 -1.693 0.000 0.822 97 A HN 1.395 nan 8.150 nan 0.000 0.443 98 L N 0.125 121.013 121.223 -0.559 0.000 2.083 98 L HA -0.170 4.171 4.340 0.002 0.000 0.209 98 L C 1.633 178.262 176.870 -0.402 0.000 1.083 98 L CA 2.337 56.969 54.840 -0.346 0.000 0.752 98 L CB -0.638 41.292 42.059 -0.215 0.000 0.899 98 L HN 0.348 nan 8.230 nan 0.000 0.433 99 D N -0.772 119.312 120.400 -0.527 0.000 2.133 99 D HA -0.223 4.418 4.640 0.002 0.000 0.195 99 D C 2.173 177.880 176.300 -0.987 0.000 0.997 99 D CA 2.096 55.511 54.000 -0.976 0.000 0.840 99 D CB -0.516 39.802 40.800 -0.802 0.000 0.947 99 D HN 0.562 nan 8.370 nan 0.000 0.452 100 T N -1.179 113.141 114.554 -0.391 0.000 2.929 100 T HA -0.067 4.284 4.350 0.002 0.000 0.271 100 T C 2.162 176.964 174.700 0.170 0.000 1.085 100 T CA 0.606 62.743 62.100 0.062 0.000 1.125 100 T CB -0.390 68.689 68.868 0.352 0.000 0.874 100 T HN 0.159 nan 8.240 nan 0.000 0.494 101 L N -0.727 120.517 121.223 0.035 0.000 2.307 101 L HA 0.336 4.677 4.340 0.002 0.000 0.211 101 L C 2.462 179.398 176.870 0.110 0.000 1.099 101 L CA 0.548 55.500 54.840 0.186 0.000 0.816 101 L CB -0.280 41.895 42.059 0.193 0.000 0.952 101 L HN 0.243 nan 8.230 nan 0.000 0.455 102 I N -1.393 119.111 120.570 -0.110 0.000 2.731 102 I HA -0.109 4.062 4.170 0.002 0.000 0.260 102 I C 2.142 178.334 176.117 0.125 0.000 1.138 102 I CA 0.536 61.796 61.300 -0.066 0.000 1.461 102 I CB -0.005 37.887 38.000 -0.181 0.000 1.128 102 I HN 0.030 nan 8.210 nan 0.000 0.438 103 F N 1.357 121.361 119.950 0.090 0.000 2.171 103 F HA -0.043 4.485 4.527 0.001 0.000 0.300 103 F C -0.337 175.579 175.800 0.193 0.000 1.090 103 F CA 0.683 58.728 58.000 0.076 0.000 1.293 103 F CB -2.636 36.292 39.000 -0.120 0.000 1.013 103 F HN 0.064 nan 8.300 nan 0.000 0.486 104 P HA -0.167 nan 4.420 nan 0.000 0.216 104 P C 1.622 179.064 177.300 0.237 0.000 1.150 104 P CA 2.308 65.620 63.100 0.353 0.000 0.837 104 P CB -0.164 31.708 31.700 0.287 0.000 0.786 105 A N -0.818 122.136 122.820 0.223 0.000 1.930 105 A HA -0.133 4.188 4.320 0.002 0.000 0.217 105 A C 2.176 179.839 177.584 0.132 0.000 1.175 105 A CA 1.300 53.433 52.037 0.159 0.000 0.627 105 A CB -1.531 17.547 19.000 0.131 0.000 0.815 105 A HN 0.123 nan 8.150 nan 0.000 0.443 106 L N -0.323 120.997 121.223 0.163 0.000 2.156 106 L HA -0.042 4.299 4.340 0.002 0.000 0.208 106 L C 2.367 179.286 176.870 0.081 0.000 1.095 106 L CA 1.378 56.290 54.840 0.121 0.000 0.770 106 L CB -0.424 41.731 42.059 0.160 0.000 0.914 106 L HN 0.665 nan 8.230 nan 0.000 0.439 107 I N -3.376 117.258 120.570 0.108 0.000 3.860 107 I HA 0.313 4.484 4.170 0.002 0.000 0.319 107 I C 1.178 177.336 176.117 0.067 0.000 1.279 107 I CA 0.544 61.885 61.300 0.069 0.000 1.220 107 I CB -0.198 37.849 38.000 0.078 0.000 1.027 107 I HN 0.228 nan 8.210 nan 0.000 0.428 108 G N 2.453 111.303 108.800 0.084 0.000 2.246 108 G HA2 -0.215 3.746 3.960 0.002 0.000 0.273 108 G HA3 -0.215 3.746 3.960 0.002 0.000 0.273 108 G C -0.150 174.785 174.900 0.057 0.000 1.055 108 G CA -0.044 45.095 45.100 0.065 0.000 0.851 108 G HN 0.450 nan 8.290 nan 0.000 0.500 109 R N -0.985 119.560 120.500 0.076 0.000 2.837 109 R HA 0.684 5.025 4.340 0.002 0.000 0.271 109 R C -0.330 175.989 176.300 0.032 0.000 0.993 109 R CA -0.599 55.528 56.100 0.044 0.000 0.931 109 R CB 1.064 31.389 30.300 0.041 0.000 1.206 109 R HN 0.126 nan 8.270 nan 0.000 0.474 110 T N 0.983 115.527 114.554 -0.018 0.000 2.799 110 T HA 0.638 4.989 4.350 0.002 0.000 0.286 110 T C -0.429 174.183 174.700 -0.145 0.000 0.973 110 T CA -0.422 61.647 62.100 -0.052 0.000 1.035 110 T CB 1.417 70.256 68.868 -0.049 0.000 0.932 110 T HN 0.585 nan 8.240 nan 0.000 0.469 111 A N 3.590 126.272 122.820 -0.230 0.000 2.350 111 A HA 0.691 5.012 4.320 0.002 0.000 0.324 111 A C -0.167 177.217 177.584 -0.332 0.000 1.118 111 A CA -0.937 50.818 52.037 -0.471 0.000 0.783 111 A CB 0.972 19.314 19.000 -1.096 0.000 1.236 111 A HN 0.797 nan 8.150 nan 0.000 0.457 112 R N 1.480 121.795 120.500 -0.307 0.000 2.207 112 R HA 0.487 4.828 4.340 0.002 0.000 0.334 112 R C -1.121 175.061 176.300 -0.197 0.000 1.013 112 R CA -0.352 55.623 56.100 -0.208 0.000 0.858 112 R CB 1.311 31.517 30.300 -0.158 0.000 1.094 112 R HN 0.439 nan 8.270 nan 0.000 0.457 113 V N 2.470 122.299 119.914 -0.141 0.000 2.483 113 V HA 0.450 4.571 4.120 0.002 0.000 0.295 113 V C -0.051 175.991 176.094 -0.086 0.000 1.035 113 V CA -0.480 61.791 62.300 -0.048 0.000 0.896 113 V CB 1.808 33.653 31.823 0.037 0.000 0.986 113 V HN 0.980 nan 8.190 nan 0.000 0.447 114 S N 2.685 118.368 115.700 -0.028 0.000 2.579 114 S HA 0.918 5.389 4.470 0.002 0.000 0.272 114 S C -0.689 173.889 174.600 -0.037 0.000 1.141 114 S CA -0.534 57.606 58.200 -0.099 0.000 0.843 114 S CB 2.221 65.351 63.200 -0.118 0.000 1.122 114 S HN 0.890 nan 8.310 nan 0.000 0.468 115 S N -0.219 115.385 115.700 -0.159 0.000 2.714 115 S HA 0.634 5.104 4.470 0.002 0.000 0.280 115 S C -2.225 172.149 174.600 -0.377 0.000 1.200 115 S CA -0.678 57.457 58.200 -0.110 0.000 0.900 115 S CB 0.555 63.849 63.200 0.157 0.000 1.235 115 S HN 0.927 nan 8.310 nan 0.000 0.512 116 H N -0.104 118.917 119.070 -0.081 0.000 2.637 116 H HA 0.478 5.035 4.556 0.002 0.000 0.363 116 H C -0.314 174.936 175.328 -0.129 0.000 1.131 116 H CA -0.319 55.673 56.048 -0.093 0.000 1.183 116 H CB 1.419 31.123 29.762 -0.098 0.000 1.637 116 H HN 0.724 nan 8.280 nan 0.000 0.531 117 C N 2.538 121.826 119.300 -0.021 0.000 2.523 117 C HA 0.213 4.674 4.460 0.002 0.000 0.406 117 C C 1.912 176.738 174.990 -0.273 0.000 1.449 117 C CA 0.424 59.359 59.018 -0.138 0.000 1.588 117 C CB -1.580 26.142 27.740 -0.031 0.000 2.514 117 C HN 0.950 nan 8.230 nan 0.000 0.606 118 A N 4.532 126.944 122.820 -0.680 0.000 2.015 118 A HA 0.154 4.475 4.320 0.002 0.000 0.219 118 A C 2.198 179.536 177.584 -0.411 0.000 1.163 118 A CA 1.897 53.474 52.037 -0.767 0.000 0.646 118 A CB -0.455 17.600 19.000 -1.576 0.000 0.806 118 A HN 1.417 nan 8.150 nan 0.000 0.448 119 A N -1.137 121.567 122.820 -0.195 0.000 1.997 119 A HA 0.171 4.492 4.320 0.002 0.000 0.212 119 A C 2.077 179.728 177.584 0.111 0.000 1.178 119 A CA 1.940 54.056 52.037 0.132 0.000 0.698 119 A CB -0.270 18.928 19.000 0.330 0.000 0.842 119 A HN 0.753 nan 8.150 nan 0.000 0.458 120 T N -6.881 107.703 114.554 0.050 0.000 2.993 120 T HA 0.429 4.780 4.350 0.002 0.000 0.260 120 T C 1.393 176.109 174.700 0.027 0.000 0.939 120 T CA 1.099 63.232 62.100 0.054 0.000 0.886 120 T CB 0.417 69.325 68.868 0.067 0.000 1.209 120 T HN 1.678 nan 8.240 nan 0.000 0.518 121 G N 1.819 110.624 108.800 0.008 0.000 2.176 121 G HA2 -0.045 3.916 3.960 0.002 0.000 0.253 121 G HA3 -0.045 3.916 3.960 0.002 0.000 0.253 121 G C 0.411 175.375 174.900 0.107 0.000 0.979 121 G CA -0.022 45.090 45.100 0.020 0.000 0.641 121 G HN 1.327 nan 8.290 nan 0.000 0.530 122 A N 0.973 123.838 122.820 0.076 0.000 2.462 122 A HA 0.622 4.943 4.320 0.002 0.000 0.243 122 A C -1.486 176.128 177.584 0.049 0.000 1.076 122 A CA -0.493 51.586 52.037 0.071 0.000 0.773 122 A CB 0.190 19.210 19.000 0.034 0.000 1.010 122 A HN 0.195 nan 8.150 nan 0.000 0.493 123 P HA 0.281 nan 4.420 nan 0.000 0.268 123 P C -0.568 176.619 177.300 -0.188 0.000 1.205 123 P CA 0.144 63.117 63.100 -0.212 0.000 0.771 123 P CB 0.719 32.336 31.700 -0.139 0.000 0.858 124 V N -0.005 119.749 119.914 -0.266 0.000 2.925 124 V HA 0.938 5.059 4.120 0.002 0.000 0.311 124 V C -0.625 175.295 176.094 -0.290 0.000 1.104 124 V CA -0.873 61.282 62.300 -0.241 0.000 0.954 124 V CB 2.044 33.722 31.823 -0.241 0.000 1.022 124 V HN 0.676 nan 8.190 nan 0.000 0.427 125 S N 3.936 119.472 115.700 -0.273 0.000 2.565 125 S HA 0.944 5.415 4.470 0.002 0.000 0.269 125 S C -1.052 173.394 174.600 -0.257 0.000 1.153 125 S CA -0.386 57.657 58.200 -0.261 0.000 0.835 125 S CB 1.826 64.916 63.200 -0.184 0.000 1.122 125 S HN 2.400 nan 8.310 nan 0.000 0.462 126 L N -1.934 119.146 121.223 -0.238 0.000 2.940 126 L HA 0.844 5.185 4.340 0.002 0.000 0.270 126 L C -1.462 175.307 176.870 -0.167 0.000 1.030 126 L CA -0.935 53.782 54.840 -0.205 0.000 0.928 126 L CB 1.448 43.359 42.059 -0.247 0.000 1.506 126 L HN 0.619 nan 8.230 nan 0.000 0.405 127 T N 1.170 115.633 114.554 -0.152 0.000 2.779 127 T HA 0.659 5.010 4.350 0.002 0.000 0.280 127 T C -0.625 173.991 174.700 -0.139 0.000 0.987 127 T CA -0.405 61.613 62.100 -0.137 0.000 0.966 127 T CB 1.755 70.552 68.868 -0.118 0.000 0.933 127 T HN 0.447 nan 8.240 nan 0.000 0.442 128 V N 3.980 123.829 119.914 -0.109 0.000 2.378 128 V HA 0.592 4.713 4.120 0.002 0.000 0.288 128 V C 0.360 176.446 176.094 -0.014 0.000 1.016 128 V CA -0.748 61.515 62.300 -0.061 0.000 0.840 128 V CB 1.329 33.192 31.823 0.068 0.000 0.994 128 V HN 1.042 nan 8.190 nan 0.000 0.431 129 S N 5.225 120.916 115.700 -0.014 0.000 2.767 129 S HA 0.625 5.096 4.470 0.002 0.000 0.300 129 S C -2.103 172.598 174.600 0.169 0.000 1.123 129 S CA -1.657 56.572 58.200 0.049 0.000 0.992 129 S CB 1.975 65.181 63.200 0.010 0.000 1.138 129 S HN 0.405 nan 8.310 nan 0.000 0.550 130 P HA 0.005 nan 4.420 nan 0.000 0.222 130 P C 1.132 178.595 177.300 0.272 0.000 1.147 130 P CA 1.269 64.490 63.100 0.201 0.000 0.790 130 P CB -0.004 31.772 31.700 0.126 0.000 0.780 131 S N -2.485 113.362 115.700 0.246 0.000 2.549 131 S HA 0.136 4.607 4.470 0.002 0.000 0.225 131 S C 0.472 175.245 174.600 0.288 0.000 1.039 131 S CA -0.356 58.004 58.200 0.265 0.000 0.942 131 S CB -0.137 63.146 63.200 0.138 0.000 0.881 131 S HN 0.256 nan 8.310 nan 0.000 0.503 132 E N 0.690 120.907 120.200 0.028 0.000 2.429 132 E HA 0.546 4.897 4.350 0.002 0.000 0.280 132 E C -1.112 175.093 176.600 -0.659 0.000 1.068 132 E CA -1.367 54.808 56.400 -0.375 0.000 0.837 132 E CB 0.982 30.610 29.700 -0.120 0.000 1.357 132 E HN 0.385 nan 8.360 nan 0.000 0.455 133 I N -1.251 118.885 120.570 -0.724 0.000 2.460 133 I HA 0.555 4.726 4.170 0.002 0.000 0.298 133 I C -0.691 175.281 176.117 -0.241 0.000 0.989 133 I CA -0.713 60.291 61.300 -0.493 0.000 1.173 133 I CB 1.577 39.230 38.000 -0.577 0.000 1.338 133 I HN 0.529 nan 8.210 nan 0.000 0.456 134 Q N 3.700 123.394 119.800 -0.178 0.000 2.544 134 Q HA 0.670 5.011 4.340 0.002 0.000 0.291 134 Q C -0.156 175.782 176.000 -0.103 0.000 1.068 134 Q CA -0.745 54.998 55.803 -0.101 0.000 0.785 134 Q CB 2.133 30.822 28.738 -0.082 0.000 1.481 134 Q HN 1.065 nan 8.270 nan 0.000 0.430 135 A N -0.132 122.645 122.820 -0.072 0.000 2.687 135 A HA -0.144 4.177 4.320 0.002 0.000 0.299 135 A C -0.151 177.375 177.584 -0.096 0.000 1.497 135 A CA 0.399 52.391 52.037 -0.075 0.000 0.751 135 A CB -2.211 16.740 19.000 -0.081 0.000 1.048 135 A HN 0.322 nan 8.150 nan 0.000 0.464 136 V N 0.421 120.283 119.914 -0.088 0.000 2.415 136 V HA 0.432 4.553 4.120 0.002 0.000 0.267 136 V C 0.457 176.501 176.094 -0.084 0.000 1.042 136 V CA 0.773 63.006 62.300 -0.111 0.000 1.000 136 V CB 0.976 32.739 31.823 -0.099 0.000 1.015 136 V HN 0.600 nan 8.190 nan 0.000 0.478 137 E N 7.338 127.471 120.200 -0.112 0.000 2.244 137 E HA 0.510 4.861 4.350 0.002 0.000 0.260 137 E C -2.812 173.726 176.600 -0.103 0.000 0.884 137 E CA -2.070 54.277 56.400 -0.089 0.000 0.777 137 E CB 2.339 31.986 29.700 -0.088 0.000 1.197 137 E HN 0.377 nan 8.360 nan 0.000 0.416 138 P HA 0.141 nan 4.420 nan 0.000 0.274 138 P C 0.056 177.344 177.300 -0.019 0.000 1.237 138 P CA -0.090 62.991 63.100 -0.032 0.000 0.793 138 P CB 1.081 32.775 31.700 -0.011 0.000 0.977 139 A N 2.444 125.263 122.820 -0.001 0.000 1.948 139 A HA -0.118 4.203 4.320 0.002 0.000 0.220 139 A C 2.014 179.627 177.584 0.049 0.000 1.177 139 A CA 2.186 54.237 52.037 0.025 0.000 0.636 139 A CB -1.806 17.210 19.000 0.025 0.000 0.815 139 A HN 0.659 nan 8.150 nan 0.000 0.449 140 G N -1.385 107.440 108.800 0.041 0.000 3.210 140 G HA2 0.300 4.261 3.960 0.002 0.000 0.220 140 G HA3 0.300 4.261 3.960 0.002 0.000 0.220 140 G C 0.539 175.481 174.900 0.070 0.000 1.200 140 G CA 0.031 45.166 45.100 0.057 0.000 0.834 140 G HN 0.519 nan 8.290 nan 0.000 0.524 141 M N 1.296 120.929 119.600 0.056 0.000 2.235 141 M HA 0.343 4.824 4.480 0.002 0.000 0.336 141 M C 0.181 176.562 176.300 0.135 0.000 1.146 141 M CA 0.376 55.721 55.300 0.075 0.000 1.018 141 M CB 0.529 33.129 32.600 -0.000 0.000 1.694 141 M HN 0.175 nan 8.290 nan 0.000 0.451 142 A N 4.390 127.339 122.820 0.215 0.000 2.485 142 A HA 0.883 5.204 4.320 0.002 0.000 0.292 142 A C -1.513 176.273 177.584 0.338 0.000 1.147 142 A CA -0.727 51.442 52.037 0.220 0.000 0.750 142 A CB 1.844 20.926 19.000 0.136 0.000 1.331 142 A HN 0.651 nan 8.150 nan 0.000 0.419 143 V N 0.852 120.898 119.914 0.220 0.000 2.841 143 V HA 0.581 4.702 4.120 0.002 0.000 0.310 143 V C 0.041 176.192 176.094 0.096 0.000 1.090 143 V CA -0.347 62.042 62.300 0.148 0.000 0.930 143 V CB 2.209 34.025 31.823 -0.012 0.000 1.014 143 V HN 1.201 nan 8.190 nan 0.000 0.425 144 S N 5.025 120.815 115.700 0.150 0.000 2.554 144 S HA 0.861 5.332 4.470 0.002 0.000 0.278 144 S C -0.814 173.741 174.600 -0.074 0.000 1.242 144 S CA -0.651 57.603 58.200 0.090 0.000 1.051 144 S CB 1.227 64.605 63.200 0.297 0.000 0.986 144 S HN 0.535 nan 8.310 nan 0.000 0.502 145 L N 2.246 123.414 121.223 -0.093 0.000 2.370 145 L HA 0.784 5.125 4.340 0.002 0.000 0.266 145 L C -0.438 176.433 176.870 0.001 0.000 1.002 145 L CA -1.170 53.565 54.840 -0.175 0.000 0.818 145 L CB 2.152 43.953 42.059 -0.430 0.000 1.325 145 L HN 0.762 nan 8.230 nan 0.000 0.418 146 V N -0.109 119.863 119.914 0.097 0.000 3.074 146 V HA 0.559 4.680 4.120 0.002 0.000 0.314 146 V C -0.695 175.732 176.094 0.555 0.000 1.117 146 V CA -1.087 61.387 62.300 0.291 0.000 1.014 146 V CB 2.186 34.106 31.823 0.163 0.000 1.057 146 V HN 0.531 nan 8.190 nan 0.000 0.438 147 L N 3.698 125.153 121.223 0.388 0.000 2.361 147 L HA 0.532 4.873 4.340 0.002 0.000 0.278 147 L C -2.224 174.788 176.870 0.237 0.000 1.113 147 L CA -1.256 53.715 54.840 0.218 0.000 0.849 147 L CB 0.331 42.379 42.059 -0.018 0.000 1.155 147 L HN 0.591 nan 8.230 nan 0.000 0.452 148 P HA 0.027 nan 4.420 nan 0.000 0.265 148 P C -1.310 176.016 177.300 0.044 0.000 1.193 148 P CA 0.107 63.240 63.100 0.056 0.000 0.765 148 P CB 0.294 31.865 31.700 -0.215 0.000 0.823 149 Q N 2.112 121.951 119.800 0.065 0.000 2.340 149 Q HA 0.162 4.503 4.340 0.002 0.000 0.259 149 Q C -0.152 175.860 176.000 0.020 0.000 0.964 149 Q CA -0.471 55.356 55.803 0.041 0.000 0.900 149 Q CB 0.992 29.765 28.738 0.058 0.000 1.228 149 Q HN 0.439 nan 8.270 nan 0.000 0.449 150 E N 1.433 121.637 120.200 0.006 0.000 2.465 150 E HA 0.016 4.367 4.350 0.002 0.000 0.260 150 E C 0.642 177.249 176.600 0.012 0.000 0.980 150 E CA 0.584 56.986 56.400 0.003 0.000 0.927 150 E CB 0.435 30.136 29.700 0.000 0.000 0.934 150 E HN 0.839 nan 8.360 nan 0.000 0.459 151 A N 1.582 124.410 122.820 0.014 0.000 3.930 151 A HA -0.277 4.044 4.320 0.002 0.000 0.267 151 A C 0.873 178.469 177.584 0.020 0.000 0.971 151 A CA 1.138 53.186 52.037 0.018 0.000 1.197 151 A CB -1.903 17.107 19.000 0.017 0.000 1.073 151 A HN 0.865 nan 8.150 nan 0.000 0.871 152 A N -0.033 122.800 122.820 0.022 0.000 2.346 152 A HA 0.475 4.796 4.320 0.002 0.000 0.252 152 A C 0.130 177.725 177.584 0.018 0.000 1.089 152 A CA 0.665 52.717 52.037 0.025 0.000 0.797 152 A CB -0.069 18.954 19.000 0.038 0.000 1.047 152 A HN 1.088 nan 8.150 nan 0.000 0.494 153 D N 0.426 120.831 120.400 0.009 0.000 2.434 153 D HA 0.120 4.761 4.640 0.002 0.000 0.252 153 D C 0.953 177.244 176.300 -0.014 0.000 1.185 153 D CA 0.468 54.459 54.000 -0.015 0.000 0.886 153 D CB 0.788 41.567 40.800 -0.036 0.000 1.148 153 D HN 0.232 nan 8.370 nan 0.000 0.483 154 V N 4.888 124.792 119.914 -0.017 0.000 2.427 154 V HA -0.149 3.972 4.120 0.002 0.000 0.248 154 V C 2.244 178.344 176.094 0.009 0.000 1.051 154 V CA 1.891 64.206 62.300 0.025 0.000 1.048 154 V CB -0.401 31.443 31.823 0.036 0.000 0.666 154 V HN 0.689 nan 8.190 nan 0.000 0.456 155 R N -0.637 119.770 120.500 -0.155 0.000 2.092 155 R HA -0.202 4.139 4.340 0.002 0.000 0.231 155 R C 2.371 178.544 176.300 -0.211 0.000 1.119 155 R CA 2.141 58.064 56.100 -0.295 0.000 0.970 155 R CB -0.242 29.663 30.300 -0.659 0.000 0.864 155 R HN 0.606 nan 8.270 nan 0.000 0.440 156 Q N -0.099 119.609 119.800 -0.153 0.000 2.062 156 Q HA -0.068 4.273 4.340 0.002 0.000 0.196 156 Q C 1.925 177.892 176.000 -0.055 0.000 0.967 156 Q CA 2.289 58.018 55.803 -0.123 0.000 0.832 156 Q CB -0.004 28.692 28.738 -0.069 0.000 0.899 156 Q HN 0.388 nan 8.270 nan 0.000 0.442 157 S N -1.355 114.376 115.700 0.052 0.000 2.428 157 S HA -0.013 4.458 4.470 0.002 0.000 0.230 157 S C 1.567 176.342 174.600 0.292 0.000 1.014 157 S CA 0.784 59.089 58.200 0.176 0.000 0.957 157 S CB -0.241 63.041 63.200 0.137 0.000 0.784 157 S HN 0.448 nan 8.310 nan 0.000 0.499 158 F N 0.552 120.517 119.950 0.024 0.000 2.423 158 F HA 0.284 4.811 4.527 0.001 0.000 0.269 158 F C 2.185 177.939 175.800 -0.076 0.000 0.880 158 F CA -0.095 57.920 58.000 0.025 0.000 1.134 158 F CB -0.453 38.546 39.000 -0.002 0.000 1.143 158 F HN 0.183 nan 8.300 nan 0.000 0.802 159 C N 1.096 120.379 119.300 -0.028 0.000 2.401 159 C HA -0.155 4.306 4.460 0.002 0.000 0.276 159 C C 3.054 177.817 174.990 -0.378 0.000 1.233 159 C CA 1.685 60.580 59.018 -0.204 0.000 1.753 159 C CB -1.651 26.084 27.740 -0.008 0.000 2.029 159 C HN 0.707 nan 8.230 nan 0.000 0.478 160 S N -0.298 115.158 115.700 -0.406 0.000 2.547 160 S HA -0.102 4.369 4.470 0.002 0.000 0.235 160 S C 1.143 175.376 174.600 -0.611 0.000 0.980 160 S CA 1.106 59.027 58.200 -0.465 0.000 0.941 160 S CB -0.661 62.254 63.200 -0.475 0.000 0.763 160 S HN 0.780 nan 8.310 nan 0.000 0.532 161 H N -0.097 118.774 119.070 -0.331 0.000 2.672 161 H HA 0.429 4.986 4.556 0.001 0.000 0.277 161 H C -0.498 174.509 175.328 -0.535 0.000 1.074 161 H CA -0.162 55.727 56.048 -0.265 0.000 1.173 161 H CB 0.540 30.267 29.762 -0.057 0.000 1.558 161 H HN 0.268 nan 8.280 nan 0.000 0.539 162 V N 4.019 123.475 119.914 -0.765 0.000 2.257 162 V HA 0.175 4.296 4.120 0.002 0.000 0.269 162 V C -0.048 175.606 176.094 -0.733 0.000 1.040 162 V CA -0.542 61.342 62.300 -0.693 0.000 0.813 162 V CB 0.591 31.888 31.823 -0.876 0.000 1.065 162 V HN 0.350 nan 8.190 nan 0.000 0.457 163 H N 2.984 121.867 119.070 -0.311 0.000 2.737 163 H HA 0.550 5.107 4.556 0.001 0.000 0.358 163 H C -0.891 174.156 175.328 -0.468 0.000 1.187 163 H CA -0.700 55.118 56.048 -0.383 0.000 1.221 163 H CB 1.895 31.229 29.762 -0.715 0.000 1.799 163 H HN 0.339 nan 8.280 nan 0.000 0.568 164 F N 0.561 120.461 119.950 -0.083 0.000 2.379 164 F HA 0.309 4.837 4.527 0.002 0.000 0.332 164 F C -0.088 175.420 175.800 -0.487 0.000 1.096 164 F CA -0.165 57.757 58.000 -0.131 0.000 1.105 164 F CB 0.519 39.507 39.000 -0.021 0.000 1.189 164 F HN 0.256 nan 8.300 nan 0.000 0.515 165 F N -0.132 119.902 119.950 0.140 0.000 2.588 165 F HA 0.523 5.051 4.527 0.001 0.000 0.314 165 F C 0.859 176.676 175.800 0.030 0.000 1.069 165 F CA -0.964 57.041 58.000 0.009 0.000 0.931 165 F CB 1.687 40.649 39.000 -0.064 0.000 1.260 165 F HN 0.486 nan 8.300 nan 0.000 0.465 166 A N 0.829 123.759 122.820 0.184 0.000 2.015 166 A HA 0.168 4.489 4.320 0.002 0.000 0.219 166 A C 0.641 178.286 177.584 0.102 0.000 1.163 166 A CA 1.535 53.632 52.037 0.099 0.000 0.646 166 A CB -0.479 18.563 19.000 0.070 0.000 0.806 166 A HN 0.749 nan 8.150 nan 0.000 0.448 167 S N -3.791 111.988 115.700 0.132 0.000 2.567 167 S HA 0.401 4.872 4.470 0.002 0.000 0.270 167 S C 0.423 175.063 174.600 0.068 0.000 1.152 167 S CA -0.047 58.206 58.200 0.088 0.000 0.835 167 S CB 1.009 64.246 63.200 0.063 0.000 1.115 167 S HN 0.224 nan 8.310 nan 0.000 0.459 168 V N 1.474 121.415 119.914 0.045 0.000 2.343 168 V HA -0.013 4.108 4.120 0.002 0.000 0.247 168 V C -0.951 175.139 176.094 -0.008 0.000 1.051 168 V CA 1.974 64.280 62.300 0.011 0.000 1.036 168 V CB -1.702 30.134 31.823 0.022 0.000 0.654 168 V HN 0.743 nan 8.190 nan 0.000 0.451 169 P HA -0.087 nan 4.420 nan 0.000 0.217 169 P C 1.834 179.147 177.300 0.021 0.000 1.150 169 P CA 1.500 64.610 63.100 0.016 0.000 0.832 169 P CB -0.171 31.545 31.700 0.026 0.000 0.787 170 T N -0.508 114.068 114.554 0.036 0.000 2.746 170 T HA -0.132 4.219 4.350 0.002 0.000 0.267 170 T C 1.885 176.602 174.700 0.027 0.000 1.039 170 T CA 1.690 63.832 62.100 0.070 0.000 1.142 170 T CB -0.907 68.026 68.868 0.110 0.000 0.866 170 T HN 0.035 nan 8.240 nan 0.000 0.444 171 A N 1.693 124.425 122.820 -0.148 0.000 1.902 171 A HA -0.115 4.206 4.320 0.002 0.000 0.217 171 A C 2.274 179.735 177.584 -0.206 0.000 1.181 171 A CA 1.239 52.917 52.037 -0.598 0.000 0.623 171 A CB -0.354 18.117 19.000 -0.881 0.000 0.818 171 A HN 0.420 nan 8.150 nan 0.000 0.443 172 E N -0.105 120.047 120.200 -0.079 0.000 2.106 172 E HA -0.212 4.139 4.350 0.002 0.000 0.192 172 E C 1.623 178.247 176.600 0.041 0.000 0.984 172 E CA 1.412 57.809 56.400 -0.005 0.000 0.806 172 E CB -0.347 29.350 29.700 -0.004 0.000 0.750 172 E HN 0.742 nan 8.360 nan 0.000 0.458 173 D N 0.162 120.598 120.400 0.060 0.000 2.117 173 D HA -0.185 4.456 4.640 0.002 0.000 0.197 173 D C 1.763 178.142 176.300 0.132 0.000 0.987 173 D CA 1.214 55.262 54.000 0.080 0.000 0.829 173 D CB -0.267 40.588 40.800 0.091 0.000 0.961 173 D HN 0.240 nan 8.370 nan 0.000 0.460 174 W N 1.118 122.411 121.300 -0.011 0.000 2.379 174 W HA -0.067 4.594 4.660 0.002 0.000 0.307 174 W C 2.276 178.870 176.519 0.125 0.000 1.200 174 W CA 2.259 59.653 57.345 0.082 0.000 1.297 174 W CB -0.517 29.010 29.460 0.111 0.000 1.140 174 W HN 0.033 nan 8.180 nan 0.000 0.507 175 A N 0.451 123.402 122.820 0.217 0.000 1.940 175 A HA -0.281 4.040 4.320 0.002 0.000 0.219 175 A C 2.107 179.632 177.584 -0.098 0.000 1.176 175 A CA 2.764 54.805 52.037 0.006 0.000 0.631 175 A CB -1.623 17.444 19.000 0.111 0.000 0.814 175 A HN 0.466 nan 8.150 nan 0.000 0.446 176 S N -0.114 115.552 115.700 -0.057 0.000 2.419 176 S HA -0.163 4.308 4.470 0.002 0.000 0.235 176 S C 1.527 176.036 174.600 -0.153 0.000 1.019 176 S CA 1.610 59.763 58.200 -0.078 0.000 0.982 176 S CB -0.351 62.824 63.200 -0.042 0.000 0.789 176 S HN 0.631 nan 8.310 nan 0.000 0.490 177 K N 0.154 120.404 120.400 -0.249 0.000 2.404 177 K HA 0.157 4.478 4.320 0.002 0.000 0.194 177 K C 0.062 176.237 176.600 -0.710 0.000 1.023 177 K CA 0.185 56.223 56.287 -0.415 0.000 1.094 177 K CB 0.133 32.370 32.500 -0.438 0.000 0.841 177 K HN 0.540 nan 8.250 nan 0.000 0.523 178 H N 0.409 119.242 119.070 -0.395 0.000 2.591 178 H HA 0.148 4.705 4.556 0.001 0.000 0.241 178 H C 0.343 175.520 175.328 -0.252 0.000 1.292 178 H CA -0.140 55.675 56.048 -0.389 0.000 1.022 178 H CB 0.789 30.146 29.762 -0.675 0.000 1.875 178 H HN 0.068 nan 8.280 nan 0.000 0.570 179 Q N 0.116 119.847 119.800 -0.114 0.000 2.482 179 Q HA 0.037 4.378 4.340 0.002 0.000 0.209 179 Q C 1.941 177.908 176.000 -0.055 0.000 0.961 179 Q CA 0.203 55.964 55.803 -0.070 0.000 0.945 179 Q CB 0.195 28.895 28.738 -0.064 0.000 1.012 179 Q HN 0.557 nan 8.270 nan 0.000 0.515 180 G N 0.061 108.823 108.800 -0.063 0.000 2.848 180 G HA2 0.041 4.002 3.960 0.002 0.000 0.208 180 G HA3 0.041 4.002 3.960 0.002 0.000 0.208 180 G C 0.525 175.389 174.900 -0.059 0.000 1.152 180 G CA -0.113 44.956 45.100 -0.051 0.000 0.789 180 G HN 0.174 nan 8.290 nan 0.000 0.531 181 L N 1.021 122.197 121.223 -0.078 0.000 2.305 181 L HA 0.304 4.645 4.340 0.002 0.000 0.281 181 L C 0.285 177.134 176.870 -0.035 0.000 1.085 181 L CA -0.883 53.892 54.840 -0.109 0.000 0.813 181 L CB 1.457 43.402 42.059 -0.190 0.000 1.157 181 L HN 0.067 nan 8.230 nan 0.000 0.436 182 E N 2.936 123.127 120.200 -0.014 0.000 2.406 182 E HA 0.209 4.560 4.350 0.002 0.000 0.258 182 E C 0.953 177.592 176.600 0.065 0.000 1.043 182 E CA 0.631 57.043 56.400 0.021 0.000 0.929 182 E CB 0.472 30.186 29.700 0.024 0.000 0.969 182 E HN 0.717 nan 8.360 nan 0.000 0.462 183 G N 4.154 112.993 108.800 0.065 0.000 2.249 183 G HA2 -0.302 3.659 3.960 0.002 0.000 0.273 183 G HA3 -0.302 3.659 3.960 0.002 0.000 0.273 183 G C -0.050 174.984 174.900 0.223 0.000 1.036 183 G CA 0.235 45.409 45.100 0.122 0.000 0.824 183 G HN 0.618 nan 8.290 nan 0.000 0.504 184 L N 0.428 121.733 121.223 0.136 0.000 2.499 184 L HA 0.592 4.933 4.340 0.002 0.000 0.273 184 L C 0.435 177.382 176.870 0.128 0.000 1.195 184 L CA 0.818 55.735 54.840 0.129 0.000 0.882 184 L CB 0.588 42.692 42.059 0.075 0.000 1.133 184 L HN 1.170 nan 8.230 nan 0.000 0.483 185 A N 5.961 128.841 122.820 0.101 0.000 2.520 185 A HA 0.735 5.056 4.320 0.002 0.000 0.298 185 A C -1.393 176.191 177.584 -0.000 0.000 1.051 185 A CA -0.641 51.425 52.037 0.048 0.000 0.690 185 A CB 1.109 20.127 19.000 0.030 0.000 1.281 185 A HN 0.485 nan 8.150 nan 0.000 0.402 186 I N 2.568 123.134 120.570 -0.006 0.000 2.404 186 I HA 0.582 4.753 4.170 0.002 0.000 0.293 186 I C 0.143 176.245 176.117 -0.026 0.000 0.992 186 I CA -0.552 60.727 61.300 -0.035 0.000 1.149 186 I CB 1.080 39.042 38.000 -0.063 0.000 1.315 186 I HN 0.654 nan 8.210 nan 0.000 0.446 187 V N 2.773 122.675 119.914 -0.020 0.000 3.102 187 V HA 0.766 4.887 4.120 0.002 0.000 0.312 187 V C 0.174 176.295 176.094 0.046 0.000 1.135 187 V CA -0.882 61.422 62.300 0.006 0.000 1.022 187 V CB 1.595 33.409 31.823 -0.015 0.000 1.056 187 V HN 0.814 nan 8.190 nan 0.000 0.436 188 S N 0.833 116.575 115.700 0.070 0.000 2.593 188 S HA 0.242 4.713 4.470 0.002 0.000 0.269 188 S C 1.020 175.694 174.600 0.124 0.000 1.334 188 S CA 0.362 58.626 58.200 0.107 0.000 1.015 188 S CB 1.372 64.650 63.200 0.130 0.000 0.912 188 S HN 1.564 nan 8.310 nan 0.000 0.541 189 V N 2.074 122.064 119.914 0.127 0.000 2.469 189 V HA -0.191 3.930 4.120 0.002 0.000 0.251 189 V C 2.159 178.293 176.094 0.067 0.000 1.064 189 V CA 2.309 64.672 62.300 0.106 0.000 1.066 189 V CB -1.292 30.567 31.823 0.060 0.000 0.667 189 V HN 1.017 nan 8.190 nan 0.000 0.461 190 H N -0.022 119.113 119.070 0.110 0.000 2.389 190 H HA -0.096 4.461 4.556 0.002 0.000 0.299 190 H C 2.361 177.784 175.328 0.158 0.000 1.081 190 H CA 2.001 58.123 56.048 0.124 0.000 1.345 190 H CB 0.062 29.867 29.762 0.072 0.000 1.393 190 H HN 0.532 nan 8.280 nan 0.000 0.520 191 E N 0.174 120.505 120.200 0.218 0.000 2.077 191 E HA -0.180 4.171 4.350 0.002 0.000 0.193 191 E C 2.413 179.081 176.600 0.114 0.000 0.989 191 E CA 0.754 57.240 56.400 0.143 0.000 0.800 191 E CB -0.083 29.672 29.700 0.091 0.000 0.746 191 E HN 0.513 nan 8.360 nan 0.000 0.452 192 A N 0.924 123.806 122.820 0.104 0.000 1.902 192 A HA -0.194 4.127 4.320 0.002 0.000 0.217 192 A C 1.969 179.612 177.584 0.099 0.000 1.181 192 A CA 1.083 53.157 52.037 0.061 0.000 0.623 192 A CB -0.727 18.299 19.000 0.043 0.000 0.818 192 A HN 0.345 nan 8.150 nan 0.000 0.443 193 F N 1.230 121.197 119.950 0.029 0.000 2.171 193 F HA -0.040 4.488 4.527 0.002 0.000 0.300 193 F C 2.256 178.093 175.800 0.062 0.000 1.090 193 F CA 1.436 59.458 58.000 0.038 0.000 1.293 193 F CB -0.590 38.429 39.000 0.032 0.000 1.013 193 F HN 0.198 nan 8.300 nan 0.000 0.486 194 G N 0.540 109.399 108.800 0.098 0.000 2.408 194 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 194 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 194 G C 1.789 176.673 174.900 -0.026 0.000 1.150 194 G CA 0.772 45.887 45.100 0.026 0.000 0.776 194 G HN 0.487 nan 8.290 nan 0.000 0.542 195 L N 0.692 121.914 121.223 -0.001 0.000 2.017 195 L HA 0.019 4.360 4.340 0.002 0.000 0.208 195 L C 2.885 179.753 176.870 -0.003 0.000 1.073 195 L CA 1.761 56.608 54.840 0.013 0.000 0.745 195 L CB -0.614 41.447 42.059 0.004 0.000 0.894 195 L HN 0.276 nan 8.230 nan 0.000 0.432 196 G N -1.130 107.616 108.800 -0.090 0.000 2.442 196 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 196 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 196 G C 1.402 176.251 174.900 -0.084 0.000 1.141 196 G CA 0.711 45.748 45.100 -0.104 0.000 0.763 196 G HN 0.507 nan 8.290 nan 0.000 0.554 197 Q N -0.307 119.347 119.800 -0.243 0.000 2.119 197 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 197 Q C 2.562 178.561 176.000 -0.002 0.000 0.972 197 Q CA 1.005 56.701 55.803 -0.178 0.000 0.847 197 Q CB -0.048 28.554 28.738 -0.226 0.000 0.903 197 Q HN 0.395 nan 8.270 nan 0.000 0.433 198 E N 0.282 120.513 120.200 0.052 0.000 2.072 198 E HA -0.172 4.179 4.350 0.002 0.000 0.191 198 E C 1.728 178.460 176.600 0.220 0.000 0.985 198 E CA 0.760 57.251 56.400 0.152 0.000 0.801 198 E CB -0.279 29.495 29.700 0.124 0.000 0.750 198 E HN 0.290 nan 8.360 nan 0.000 0.452 199 F N 2.825 122.788 119.950 0.022 0.000 2.095 199 F HA -0.217 4.311 4.527 0.002 0.000 0.298 199 F C 1.855 177.690 175.800 0.058 0.000 1.104 199 F CA 1.537 59.547 58.000 0.016 0.000 1.232 199 F CB -0.240 38.743 39.000 -0.029 0.000 0.987 199 F HN -0.042 nan 8.300 nan 0.000 0.475 200 N N 0.465 119.188 118.700 0.037 0.000 2.188 200 N HA -0.172 4.569 4.740 0.002 0.000 0.184 200 N C 2.057 177.506 175.510 -0.102 0.000 1.018 200 N CA 1.175 54.181 53.050 -0.074 0.000 0.858 200 N CB -0.554 37.963 38.487 0.049 0.000 0.989 200 N HN 0.385 nan 8.380 nan 0.000 0.426 201 R N 0.025 120.503 120.500 -0.036 0.000 2.081 201 R HA -0.105 4.236 4.340 0.002 0.000 0.235 201 R C 1.635 177.845 176.300 -0.150 0.000 1.131 201 R CA 1.423 57.478 56.100 -0.075 0.000 0.960 201 R CB -0.076 30.187 30.300 -0.062 0.000 0.856 201 R HN 0.334 nan 8.270 nan 0.000 0.436 202 H N -0.150 118.828 119.070 -0.154 0.000 2.363 202 H HA -0.093 4.464 4.556 0.002 0.000 0.301 202 H C 1.717 176.914 175.328 -0.217 0.000 1.074 202 H CA 1.426 57.377 56.048 -0.160 0.000 1.354 202 H CB -0.186 29.489 29.762 -0.144 0.000 1.397 202 H HN 0.111 nan 8.280 nan 0.000 0.516 203 L N 0.606 121.675 121.223 -0.257 0.000 2.043 203 L HA -0.174 4.167 4.340 0.002 0.000 0.212 203 L C 1.749 178.530 176.870 -0.148 0.000 1.075 203 L CA 1.603 56.259 54.840 -0.307 0.000 0.752 203 L CB -0.675 41.054 42.059 -0.550 0.000 0.891 203 L HN 0.276 nan 8.230 nan 0.000 0.432 204 L N -1.143 120.005 121.223 -0.124 0.000 2.141 204 L HA -0.198 4.143 4.340 0.002 0.000 0.209 204 L C 2.624 179.457 176.870 -0.062 0.000 1.094 204 L CA 1.166 55.962 54.840 -0.074 0.000 0.763 204 L CB -0.656 41.367 42.059 -0.061 0.000 0.908 204 L HN 0.418 nan 8.230 nan 0.000 0.437 205 Q N -0.409 119.344 119.800 -0.078 0.000 2.167 205 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 205 Q C 2.102 178.078 176.000 -0.039 0.000 0.970 205 Q CA 1.962 57.726 55.803 -0.065 0.000 0.855 205 Q CB -0.175 28.508 28.738 -0.093 0.000 0.911 205 Q HN 0.618 nan 8.270 nan 0.000 0.438 206 T N -2.584 111.948 114.554 -0.037 0.000 3.129 206 T HA 0.181 4.532 4.350 0.002 0.000 0.251 206 T C 0.756 175.454 174.700 -0.003 0.000 1.117 206 T CA -0.112 61.978 62.100 -0.016 0.000 1.034 206 T CB 0.075 68.935 68.868 -0.013 0.000 0.968 206 T HN -0.020 nan 8.240 nan 0.000 0.526 207 M N 3.175 122.770 119.600 -0.008 0.000 2.185 207 M HA 0.367 4.848 4.480 0.002 0.000 0.357 207 M C 0.427 176.738 176.300 0.017 0.000 1.260 207 M CA -0.567 54.739 55.300 0.011 0.000 1.124 207 M CB 1.291 33.891 32.600 -0.000 0.000 1.600 207 M HN 0.336 nan 8.290 nan 0.000 0.467 208 S N 0.000 115.724 115.700 0.039 0.000 2.498 208 S HA 0.000 4.471 4.470 0.002 0.000 0.327 208 S CA 0.000 58.223 58.200 0.038 0.000 1.107 208 S CB 0.000 63.227 63.200 0.045 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517