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 1vhc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYTTQQIIEK LRELKIVPVI ALDNADDILP LADTLAKNGL SVAEITFRSE DATA SEQUENCE AAADAIRLLR ANRPDFLIAA GTVLTAEQVV LAKSSGADFV VTPGLNPKIV DATA SEQUENCE KLCQDLNFPI TPGVNNPXAI EIALEXGISA VKFFPAEASG GVKXIKALLG DATA SEQUENCE PYAQLQIXPT GGIGLHNIRD YLAIPNIVAC GGSWFVEKKL IQSNNWDEIG DATA SEQUENCE RLVREVIDII KE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.501 174.600 -0.165 0.000 1.055 2 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 3 Y N 2.466 122.797 120.300 0.051 0.000 2.480 3 Y HA 0.340 4.890 4.550 -0.001 0.000 0.338 3 Y C 1.823 177.736 175.900 0.023 0.000 1.220 3 Y CA -0.063 58.052 58.100 0.025 0.000 1.430 3 Y CB 0.385 38.849 38.460 0.007 0.000 1.311 3 Y HN 0.535 nan 8.280 nan 0.000 0.575 4 T N -2.519 112.133 114.554 0.164 0.000 2.816 4 T HA 0.105 4.454 4.350 -0.001 0.000 0.282 4 T C 1.193 175.924 174.700 0.052 0.000 0.993 4 T CA -0.371 61.782 62.100 0.088 0.000 0.994 4 T CB 0.871 69.772 68.868 0.055 0.000 1.025 4 T HN 0.692 nan 8.240 nan 0.000 0.529 5 T N 0.529 115.092 114.554 0.016 0.000 2.720 5 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 5 T C 1.975 176.629 174.700 -0.076 0.000 1.037 5 T CA 1.776 63.849 62.100 -0.045 0.000 1.144 5 T CB -0.418 68.431 68.868 -0.033 0.000 0.864 5 T HN 0.665 nan 8.240 nan 0.000 0.444 6 Q N 0.947 120.723 119.800 -0.040 0.000 2.172 6 Q HA -0.012 4.327 4.340 -0.001 0.000 0.200 6 Q C 2.290 178.254 176.000 -0.059 0.000 0.964 6 Q CA 1.408 57.182 55.803 -0.048 0.000 0.855 6 Q CB -0.264 28.460 28.738 -0.024 0.000 0.918 6 Q HN 0.587 nan 8.270 nan 0.000 0.444 7 Q N -0.521 119.261 119.800 -0.030 0.000 2.124 7 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 7 Q C 2.014 177.918 176.000 -0.159 0.000 0.977 7 Q CA 1.367 57.145 55.803 -0.042 0.000 0.850 7 Q CB -0.077 28.713 28.738 0.086 0.000 0.901 7 Q HN 0.448 nan 8.270 nan 0.000 0.429 8 I N 0.518 120.973 120.570 -0.192 0.000 2.179 8 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 8 I C 2.027 177.952 176.117 -0.320 0.000 1.088 8 I CA 0.745 61.837 61.300 -0.346 0.000 1.357 8 I CB -0.290 37.419 38.000 -0.485 0.000 1.051 8 I HN 0.231 nan 8.210 nan 0.000 0.409 9 I N 0.701 121.123 120.570 -0.247 0.000 2.194 9 I HA -0.266 3.903 4.170 -0.001 0.000 0.246 9 I C 2.566 178.601 176.117 -0.137 0.000 1.093 9 I CA 1.658 62.850 61.300 -0.179 0.000 1.355 9 I CB -1.427 36.500 38.000 -0.121 0.000 1.046 9 I HN 0.311 nan 8.210 nan 0.000 0.413 10 E N 1.046 121.173 120.200 -0.122 0.000 2.106 10 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 10 E C 2.160 178.689 176.600 -0.118 0.000 0.984 10 E CA 0.887 57.228 56.400 -0.098 0.000 0.806 10 E CB -0.230 29.424 29.700 -0.076 0.000 0.750 10 E HN 0.507 nan 8.360 nan 0.000 0.458 11 K N 0.556 120.853 120.400 -0.172 0.000 2.097 11 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 11 K C 2.305 178.818 176.600 -0.146 0.000 1.049 11 K CA 0.745 56.920 56.287 -0.187 0.000 0.933 11 K CB -0.143 32.182 32.500 -0.292 0.000 0.717 11 K HN 0.059 nan 8.250 nan 0.000 0.442 12 L N 0.277 121.412 121.223 -0.146 0.000 2.093 12 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 12 L C 2.565 179.398 176.870 -0.062 0.000 1.085 12 L CA 0.971 55.755 54.840 -0.093 0.000 0.755 12 L CB -0.292 41.712 42.059 -0.091 0.000 0.904 12 L HN 0.136 nan 8.230 nan 0.000 0.435 13 R N 0.567 121.027 120.500 -0.066 0.000 2.127 13 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 13 R C 2.028 178.304 176.300 -0.040 0.000 1.134 13 R CA 1.401 57.475 56.100 -0.043 0.000 0.975 13 R CB -0.031 30.243 30.300 -0.042 0.000 0.865 13 R HN 0.431 nan 8.270 nan 0.000 0.447 14 E N -0.153 120.015 120.200 -0.053 0.000 2.112 14 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 14 E C 1.939 178.511 176.600 -0.047 0.000 0.979 14 E CA 1.105 57.476 56.400 -0.049 0.000 0.814 14 E CB 0.016 29.680 29.700 -0.061 0.000 0.762 14 E HN 0.364 nan 8.360 nan 0.000 0.460 15 L N 0.402 121.593 121.223 -0.053 0.000 2.095 15 L HA -0.059 4.280 4.340 -0.001 0.000 0.204 15 L C 1.377 178.229 176.870 -0.030 0.000 1.080 15 L CA 0.906 55.717 54.840 -0.049 0.000 0.759 15 L CB -0.184 41.842 42.059 -0.056 0.000 0.914 15 L HN 0.025 nan 8.230 nan 0.000 0.439 16 K N -1.353 119.038 120.400 -0.015 0.000 3.564 16 K HA -0.260 4.059 4.320 -0.001 0.000 0.278 16 K C 0.121 176.733 176.600 0.019 0.000 1.048 16 K CA 1.674 57.963 56.287 0.004 0.000 1.109 16 K CB -1.198 31.304 32.500 0.002 0.000 1.405 16 K HN 0.245 nan 8.250 nan 0.000 0.452 17 I N 0.281 120.856 120.570 0.008 0.000 2.569 17 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 17 I C -1.323 174.835 176.117 0.069 0.000 1.088 17 I CA -0.807 60.511 61.300 0.031 0.000 1.047 17 I CB 2.329 40.298 38.000 -0.052 0.000 1.237 17 I HN -0.128 nan 8.210 nan 0.000 0.421 18 V N 9.481 129.471 119.914 0.126 0.000 2.409 18 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 18 V C -2.247 173.942 176.094 0.158 0.000 1.020 18 V CA -1.610 60.768 62.300 0.131 0.000 0.848 18 V CB 1.559 33.445 31.823 0.105 0.000 0.990 18 V HN 0.645 nan 8.190 nan 0.000 0.430 19 P HA 0.166 nan 4.420 nan 0.000 0.271 19 P C -0.645 176.591 177.300 -0.106 0.000 1.220 19 P CA 0.006 63.062 63.100 -0.073 0.000 0.768 19 P CB 0.833 32.521 31.700 -0.019 0.000 0.848 20 V N 5.890 125.687 119.914 -0.193 0.000 2.311 20 V HA 0.311 4.431 4.120 -0.001 0.000 0.275 20 V C 0.447 176.456 176.094 -0.141 0.000 1.022 20 V CA -0.340 61.886 62.300 -0.123 0.000 0.830 20 V CB 0.495 32.261 31.823 -0.095 0.000 1.012 20 V HN 0.399 nan 8.190 nan 0.000 0.452 21 I N 4.371 124.882 120.570 -0.099 0.000 2.339 21 I HA 0.669 4.838 4.170 -0.001 0.000 0.290 21 I C 0.455 176.530 176.117 -0.069 0.000 0.994 21 I CA -0.374 60.873 61.300 -0.088 0.000 1.191 21 I CB 1.665 39.626 38.000 -0.065 0.000 1.343 21 I HN 0.614 nan 8.210 nan 0.000 0.458 22 A N 8.224 131.005 122.820 -0.064 0.000 2.271 22 A HA 0.818 5.137 4.320 -0.001 0.000 0.317 22 A C -0.728 176.827 177.584 -0.048 0.000 1.245 22 A CA -0.415 51.589 52.037 -0.055 0.000 0.857 22 A CB 0.591 19.564 19.000 -0.045 0.000 1.175 22 A HN 0.703 nan 8.150 nan 0.000 0.512 23 L N 2.045 123.236 121.223 -0.054 0.000 2.365 23 L HA 0.408 4.747 4.340 -0.001 0.000 0.273 23 L C -0.073 176.769 176.870 -0.045 0.000 1.000 23 L CA -0.767 54.048 54.840 -0.042 0.000 0.819 23 L CB 2.161 44.191 42.059 -0.049 0.000 1.284 23 L HN 0.690 nan 8.230 nan 0.000 0.418 24 D N 0.358 120.740 120.400 -0.031 0.000 2.301 24 D HA 0.002 4.642 4.640 -0.001 0.000 0.206 24 D C 0.197 176.479 176.300 -0.030 0.000 0.979 24 D CA 0.982 54.963 54.000 -0.032 0.000 0.874 24 D CB 0.332 41.117 40.800 -0.024 0.000 0.968 24 D HN 0.292 nan 8.370 nan 0.000 0.510 25 N N 0.023 118.710 118.700 -0.021 0.000 2.491 25 N HA 0.287 5.026 4.740 -0.001 0.000 0.274 25 N C 0.421 175.918 175.510 -0.021 0.000 1.023 25 N CA -0.327 52.713 53.050 -0.016 0.000 0.902 25 N CB 1.645 40.134 38.487 0.003 0.000 1.267 25 N HN -0.174 nan 8.380 nan 0.000 0.503 26 A N 2.971 125.767 122.820 -0.040 0.000 1.948 26 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 26 A C 1.339 178.896 177.584 -0.045 0.000 1.177 26 A CA 1.598 53.603 52.037 -0.053 0.000 0.636 26 A CB -0.267 18.693 19.000 -0.065 0.000 0.815 26 A HN 0.741 nan 8.150 nan 0.000 0.449 27 D N 0.322 120.705 120.400 -0.028 0.000 2.263 27 D HA -0.123 4.517 4.640 -0.001 0.000 0.208 27 D C 0.887 177.179 176.300 -0.014 0.000 0.971 27 D CA 1.125 55.110 54.000 -0.025 0.000 0.867 27 D CB -0.418 40.377 40.800 -0.009 0.000 0.929 27 D HN 0.395 nan 8.370 nan 0.000 0.492 28 D N 0.370 120.785 120.400 0.025 0.000 2.309 28 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 28 D C 1.968 178.250 176.300 -0.030 0.000 0.968 28 D CA 0.057 54.108 54.000 0.085 0.000 0.882 28 D CB -0.076 40.831 40.800 0.179 0.000 0.918 28 D HN 0.215 nan 8.370 nan 0.000 0.503 29 I N 0.609 121.132 120.570 -0.079 0.000 2.454 29 I HA -0.193 3.976 4.170 -0.001 0.000 0.254 29 I C 1.997 177.979 176.117 -0.225 0.000 1.156 29 I CA 0.846 62.059 61.300 -0.144 0.000 1.433 29 I CB -0.019 37.895 38.000 -0.144 0.000 1.082 29 I HN -0.041 nan 8.210 nan 0.000 0.432 30 L N 1.244 122.341 121.223 -0.210 0.000 2.005 30 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 30 L C -0.198 176.469 176.870 -0.340 0.000 1.072 30 L CA 1.141 55.837 54.840 -0.241 0.000 0.744 30 L CB -2.470 39.486 42.059 -0.172 0.000 0.895 30 L HN 0.199 nan 8.230 nan 0.000 0.433 31 P HA -0.155 nan 4.420 nan 0.000 0.219 31 P C 1.854 178.562 177.300 -0.986 0.000 1.150 31 P CA 1.017 63.628 63.100 -0.815 0.000 0.814 31 P CB 0.066 31.108 31.700 -1.096 0.000 0.787 32 L N 0.771 121.502 121.223 -0.820 0.000 1.994 32 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 32 L C 2.500 179.220 176.870 -0.249 0.000 1.071 32 L CA 2.321 56.901 54.840 -0.435 0.000 0.745 32 L CB -1.692 40.283 42.059 -0.139 0.000 0.892 32 L HN -0.080 nan 8.230 nan 0.000 0.431 33 A N -0.958 121.700 122.820 -0.271 0.000 1.933 33 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 33 A C 1.971 179.486 177.584 -0.114 0.000 1.175 33 A CA 1.797 53.688 52.037 -0.245 0.000 0.628 33 A CB -0.863 17.770 19.000 -0.611 0.000 0.814 33 A HN 0.569 nan 8.150 nan 0.000 0.444 34 D N -0.477 119.812 120.400 -0.185 0.000 2.123 34 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 34 D C 1.972 178.229 176.300 -0.072 0.000 0.992 34 D CA 1.860 55.790 54.000 -0.118 0.000 0.833 34 D CB -0.649 40.042 40.800 -0.181 0.000 0.954 34 D HN 0.399 nan 8.370 nan 0.000 0.455 35 T N 0.916 115.400 114.554 -0.117 0.000 2.821 35 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 35 T C 2.212 176.938 174.700 0.045 0.000 1.046 35 T CA 0.487 62.571 62.100 -0.026 0.000 1.139 35 T CB -0.170 68.697 68.868 -0.002 0.000 0.871 35 T HN 0.116 nan 8.240 nan 0.000 0.454 36 L N 0.609 121.876 121.223 0.074 0.000 2.027 36 L HA -0.042 4.297 4.340 -0.001 0.000 0.206 36 L C 3.032 179.969 176.870 0.112 0.000 1.074 36 L CA 1.221 56.138 54.840 0.128 0.000 0.745 36 L CB -0.612 41.580 42.059 0.221 0.000 0.898 36 L HN 0.232 nan 8.230 nan 0.000 0.433 37 A N 0.013 122.923 122.820 0.150 0.000 1.898 37 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 37 A C 2.303 179.918 177.584 0.052 0.000 1.181 37 A CA 1.544 53.649 52.037 0.113 0.000 0.620 37 A CB -0.328 18.782 19.000 0.183 0.000 0.819 37 A HN 0.288 nan 8.150 nan 0.000 0.442 38 K N 0.076 120.502 120.400 0.043 0.000 2.063 38 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 38 K C 0.696 177.310 176.600 0.023 0.000 1.048 38 K CA 1.376 57.679 56.287 0.026 0.000 0.928 38 K CB -0.174 32.337 32.500 0.019 0.000 0.713 38 K HN 0.432 nan 8.250 nan 0.000 0.442 39 N N -0.008 118.710 118.700 0.029 0.000 2.313 39 N HA 0.020 4.760 4.740 -0.001 0.000 0.207 39 N C 0.423 175.935 175.510 0.003 0.000 1.141 39 N CA 0.775 53.837 53.050 0.020 0.000 0.830 39 N CB 1.208 39.712 38.487 0.028 0.000 1.008 39 N HN 0.377 nan 8.380 nan 0.000 0.481 40 G N 0.819 109.618 108.800 -0.002 0.000 2.136 40 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 40 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 40 G C -0.075 174.800 174.900 -0.041 0.000 0.989 40 G CA -0.288 44.798 45.100 -0.022 0.000 0.682 40 G HN 0.350 nan 8.290 nan 0.000 0.522 41 L N 1.813 123.016 121.223 -0.032 0.000 2.408 41 L HA 0.418 4.757 4.340 -0.001 0.000 0.257 41 L C 0.355 177.151 176.870 -0.122 0.000 1.053 41 L CA -0.385 54.421 54.840 -0.056 0.000 0.922 41 L CB 1.546 43.603 42.059 -0.004 0.000 1.261 41 L HN 0.096 nan 8.230 nan 0.000 0.458 42 S N 2.104 117.629 115.700 -0.291 0.000 3.812 42 S HA 0.299 4.769 4.470 -0.001 0.000 0.195 42 S C -0.257 173.648 174.600 -1.158 0.000 1.460 42 S CA -0.142 57.580 58.200 -0.796 0.000 1.052 42 S CB 0.284 63.123 63.200 -0.603 0.000 1.385 42 S HN 0.354 nan 8.310 nan 0.000 0.490 43 V N 0.881 120.398 119.914 -0.662 0.000 3.048 43 V HA 0.912 5.031 4.120 -0.001 0.000 0.303 43 V C -1.731 174.455 176.094 0.152 0.000 1.214 43 V CA -0.484 61.666 62.300 -0.250 0.000 0.984 43 V CB 2.072 33.834 31.823 -0.102 0.000 1.054 43 V HN 0.454 nan 8.190 nan 0.000 0.430 44 A N 4.188 127.164 122.820 0.259 0.000 2.540 44 A HA 0.736 5.055 4.320 -0.001 0.000 0.297 44 A C -1.088 176.547 177.584 0.085 0.000 1.056 44 A CA -0.338 51.820 52.037 0.202 0.000 0.700 44 A CB 1.707 20.866 19.000 0.266 0.000 1.280 44 A HN 1.046 nan 8.150 nan 0.000 0.398 45 E N 3.045 123.254 120.200 0.015 0.000 2.081 45 E HA 0.540 4.889 4.350 -0.001 0.000 0.276 45 E C -1.178 175.395 176.600 -0.045 0.000 0.950 45 E CA -0.394 55.969 56.400 -0.062 0.000 0.776 45 E CB 0.507 30.160 29.700 -0.078 0.000 1.094 45 E HN 0.560 nan 8.360 nan 0.000 0.402 46 I N 4.189 124.739 120.570 -0.033 0.000 2.304 46 I HA 0.094 4.263 4.170 -0.001 0.000 0.291 46 I C 0.640 176.763 176.117 0.010 0.000 1.018 46 I CA -0.455 60.830 61.300 -0.026 0.000 1.260 46 I CB 1.590 39.570 38.000 -0.034 0.000 1.390 46 I HN 0.466 nan 8.210 nan 0.000 0.475 47 T N 5.412 119.958 114.554 -0.014 0.000 2.851 47 T HA 0.176 4.525 4.350 -0.001 0.000 0.298 47 T C 0.733 175.467 174.700 0.056 0.000 0.977 47 T CA 0.002 62.120 62.100 0.029 0.000 1.126 47 T CB 0.245 69.102 68.868 -0.019 0.000 0.916 47 T HN 0.341 nan 8.240 nan 0.000 0.529 48 F N 3.276 123.185 119.950 -0.069 0.000 2.771 48 F HA 0.218 4.745 4.527 -0.001 0.000 0.299 48 F C 2.354 178.127 175.800 -0.045 0.000 1.177 48 F CA 0.111 58.081 58.000 -0.051 0.000 1.450 48 F CB -0.298 38.675 39.000 -0.045 0.000 1.114 48 F HN 0.595 nan 8.300 nan 0.000 0.587 49 R N -0.069 120.474 120.500 0.072 0.000 2.193 49 R HA -0.054 4.285 4.340 -0.001 0.000 0.229 49 R C 0.214 176.506 176.300 -0.013 0.000 1.110 49 R CA 0.761 56.875 56.100 0.023 0.000 0.988 49 R CB -0.047 30.253 30.300 0.001 0.000 0.871 49 R HN 0.108 nan 8.270 nan 0.000 0.458 50 S N 0.345 116.013 115.700 -0.053 0.000 2.489 50 S HA 0.059 4.529 4.470 -0.001 0.000 0.291 50 S C 0.300 174.821 174.600 -0.131 0.000 1.151 50 S CA -0.714 57.438 58.200 -0.080 0.000 1.082 50 S CB 1.865 65.012 63.200 -0.089 0.000 1.019 50 S HN 0.214 nan 8.310 nan 0.000 0.492 51 E N 2.926 123.067 120.200 -0.099 0.000 2.265 51 E HA -0.078 4.272 4.350 -0.001 0.000 0.196 51 E C 1.576 178.081 176.600 -0.158 0.000 0.996 51 E CA 1.237 57.570 56.400 -0.112 0.000 0.832 51 E CB -0.191 29.471 29.700 -0.063 0.000 0.756 51 E HN 0.748 nan 8.360 nan 0.000 0.491 52 A N 0.036 122.767 122.820 -0.149 0.000 2.235 52 A HA 0.303 4.622 4.320 -0.001 0.000 0.208 52 A C 2.138 179.591 177.584 -0.219 0.000 1.172 52 A CA 0.931 52.878 52.037 -0.150 0.000 0.786 52 A CB -0.572 18.367 19.000 -0.103 0.000 0.804 52 A HN 0.366 nan 8.150 nan 0.000 0.479 53 A N 0.531 123.140 122.820 -0.353 0.000 1.859 53 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 53 A C 2.515 179.842 177.584 -0.428 0.000 1.198 53 A CA 2.247 53.994 52.037 -0.483 0.000 0.629 53 A CB -1.144 17.315 19.000 -0.902 0.000 0.830 53 A HN 1.098 nan 8.150 nan 0.000 0.446 54 A N -0.376 122.155 122.820 -0.482 0.000 1.908 54 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 54 A C 1.809 179.328 177.584 -0.108 0.000 1.181 54 A CA 1.991 53.906 52.037 -0.204 0.000 0.627 54 A CB -0.681 18.259 19.000 -0.100 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.445 55 D N -0.021 120.310 120.400 -0.115 0.000 2.144 55 D HA -0.048 4.591 4.640 -0.001 0.000 0.199 55 D C 2.234 178.486 176.300 -0.079 0.000 0.984 55 D CA 1.450 55.403 54.000 -0.077 0.000 0.834 55 D CB -0.406 40.349 40.800 -0.075 0.000 0.955 55 D HN 0.430 nan 8.370 nan 0.000 0.465 56 A N 0.900 123.658 122.820 -0.103 0.000 1.902 56 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 56 A C 2.384 179.919 177.584 -0.082 0.000 1.181 56 A CA 0.859 52.838 52.037 -0.096 0.000 0.623 56 A CB -0.708 18.228 19.000 -0.106 0.000 0.818 56 A HN 0.195 nan 8.150 nan 0.000 0.443 57 I N -1.034 119.498 120.570 -0.064 0.000 2.163 57 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 57 I C 2.763 178.871 176.117 -0.016 0.000 1.085 57 I CA 1.879 63.167 61.300 -0.020 0.000 1.347 57 I CB -0.411 37.610 38.000 0.036 0.000 1.044 57 I HN 0.373 nan 8.210 nan 0.000 0.408 58 R N 1.185 121.674 120.500 -0.020 0.000 2.073 58 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 58 R C 2.398 178.678 176.300 -0.032 0.000 1.134 58 R CA 1.411 57.500 56.100 -0.017 0.000 0.952 58 R CB -0.183 30.106 30.300 -0.018 0.000 0.850 58 R HN 0.324 nan 8.270 nan 0.000 0.433 59 L N 0.599 121.792 121.223 -0.050 0.000 2.083 59 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 59 L C 2.435 179.258 176.870 -0.079 0.000 1.083 59 L CA 0.596 55.399 54.840 -0.061 0.000 0.752 59 L CB -0.366 41.650 42.059 -0.071 0.000 0.899 59 L HN 0.274 nan 8.230 nan 0.000 0.433 60 L N 0.088 121.251 121.223 -0.100 0.000 2.056 60 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 60 L C 2.677 179.493 176.870 -0.090 0.000 1.078 60 L CA 1.570 56.319 54.840 -0.152 0.000 0.749 60 L CB -0.563 41.365 42.059 -0.219 0.000 0.901 60 L HN 0.086 nan 8.230 nan 0.000 0.433 61 R N 0.424 120.905 120.500 -0.031 0.000 2.083 61 R HA -0.101 4.239 4.340 -0.001 0.000 0.237 61 R C 2.151 178.454 176.300 0.006 0.000 1.137 61 R CA 1.987 58.097 56.100 0.017 0.000 0.951 61 R CB -1.120 29.199 30.300 0.032 0.000 0.851 61 R HN 0.460 nan 8.270 nan 0.000 0.434 62 A N 0.758 123.571 122.820 -0.013 0.000 1.883 62 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 62 A C 2.216 179.789 177.584 -0.019 0.000 1.186 62 A CA 1.837 53.866 52.037 -0.014 0.000 0.624 62 A CB -0.947 18.041 19.000 -0.021 0.000 0.822 62 A HN 0.613 nan 8.150 nan 0.000 0.444 63 N N -0.502 118.175 118.700 -0.039 0.000 2.216 63 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 63 N C 0.215 175.709 175.510 -0.027 0.000 1.017 63 N CA 0.649 53.672 53.050 -0.045 0.000 0.861 63 N CB 0.046 38.485 38.487 -0.080 0.000 0.986 63 N HN 0.403 nan 8.380 nan 0.000 0.428 64 R N 0.422 120.910 120.500 -0.019 0.000 2.443 64 R HA 0.260 4.599 4.340 -0.001 0.000 0.287 64 R C -1.965 174.394 176.300 0.098 0.000 1.425 64 R CA -1.498 54.631 56.100 0.048 0.000 1.300 64 R CB 1.731 32.069 30.300 0.065 0.000 1.129 64 R HN 0.142 nan 8.270 nan 0.000 0.577 65 P HA -0.185 nan 4.420 nan 0.000 0.221 65 P C 0.449 177.825 177.300 0.127 0.000 1.145 65 P CA 1.230 64.380 63.100 0.085 0.000 0.795 65 P CB 0.238 31.970 31.700 0.053 0.000 0.775 66 D N -2.230 118.259 120.400 0.149 0.000 2.339 66 D HA -0.036 4.604 4.640 -0.001 0.000 0.217 66 D C 0.295 176.713 176.300 0.197 0.000 1.050 66 D CA -0.460 53.637 54.000 0.163 0.000 0.856 66 D CB -0.723 40.147 40.800 0.115 0.000 0.922 66 D HN 0.110 nan 8.370 nan 0.000 0.518 67 F N 1.301 121.293 119.950 0.070 0.000 2.529 67 F HA 0.189 4.715 4.527 -0.001 0.000 0.365 67 F C 0.316 176.172 175.800 0.092 0.000 1.102 67 F CA -0.794 57.242 58.000 0.061 0.000 1.271 67 F CB 0.784 39.806 39.000 0.037 0.000 1.120 67 F HN -0.173 nan 8.300 nan 0.000 0.579 68 L N 7.333 128.530 121.223 -0.043 0.000 2.315 68 L HA 0.415 4.754 4.340 -0.001 0.000 0.283 68 L C -0.868 176.159 176.870 0.261 0.000 1.089 68 L CA 0.172 55.078 54.840 0.109 0.000 0.833 68 L CB -0.154 41.900 42.059 -0.009 0.000 1.170 68 L HN 0.385 nan 8.230 nan 0.000 0.442 69 I N 5.179 125.925 120.570 0.293 0.000 2.498 69 I HA 0.643 4.813 4.170 -0.001 0.000 0.290 69 I C -0.271 175.872 176.117 0.044 0.000 1.032 69 I CA -0.639 60.789 61.300 0.213 0.000 1.073 69 I CB 1.869 39.986 38.000 0.196 0.000 1.251 69 I HN 0.721 nan 8.210 nan 0.000 0.426 70 A N 4.545 127.259 122.820 -0.177 0.000 2.330 70 A HA 0.888 5.207 4.320 -0.001 0.000 0.327 70 A C -0.336 177.087 177.584 -0.268 0.000 1.155 70 A CA -0.625 51.055 52.037 -0.596 0.000 0.803 70 A CB 1.357 19.751 19.000 -1.009 0.000 1.208 70 A HN 0.790 nan 8.150 nan 0.000 0.477 71 A N 1.779 124.461 122.820 -0.230 0.000 2.276 71 A HA 0.663 4.982 4.320 -0.001 0.000 0.300 71 A C 0.585 178.100 177.584 -0.115 0.000 1.235 71 A CA 0.252 52.284 52.037 -0.009 0.000 0.867 71 A CB 0.049 19.074 19.000 0.042 0.000 1.137 71 A HN 1.564 nan 8.150 nan 0.000 0.527 72 G N 0.223 109.013 108.800 -0.016 0.000 2.509 72 G HA2 0.516 4.476 3.960 -0.001 0.000 0.328 72 G HA3 0.516 4.476 3.960 -0.001 0.000 0.328 72 G C 0.183 175.057 174.900 -0.044 0.000 1.194 72 G CA 0.070 45.117 45.100 -0.089 0.000 0.967 72 G HN 1.320 nan 8.290 nan 0.000 0.488 73 T N -1.416 113.072 114.554 -0.110 0.000 3.946 73 T HA -0.211 4.138 4.350 -0.001 0.000 0.356 73 T C 0.366 175.003 174.700 -0.105 0.000 0.758 73 T CA 0.596 62.633 62.100 -0.104 0.000 1.911 73 T CB -1.736 67.096 68.868 -0.060 0.000 1.835 73 T HN 0.642 nan 8.240 nan 0.000 0.807 74 V N 1.738 121.538 119.914 -0.190 0.000 2.439 74 V HA 0.229 4.348 4.120 -0.001 0.000 0.271 74 V C 1.382 177.378 176.094 -0.165 0.000 1.040 74 V CA 0.183 62.319 62.300 -0.274 0.000 1.002 74 V CB 1.012 32.629 31.823 -0.342 0.000 1.000 74 V HN 0.573 nan 8.190 nan 0.000 0.477 75 L N 3.887 125.035 121.223 -0.126 0.000 2.749 75 L HA 0.223 4.563 4.340 -0.001 0.000 0.242 75 L C 1.023 177.857 176.870 -0.060 0.000 1.103 75 L CA 0.286 55.081 54.840 -0.074 0.000 0.906 75 L CB 0.745 42.779 42.059 -0.042 0.000 1.228 75 L HN 0.788 nan 8.230 nan 0.000 0.517 76 T N -4.375 110.136 114.554 -0.071 0.000 2.930 76 T HA 0.626 4.975 4.350 -0.001 0.000 0.290 76 T C 0.906 175.576 174.700 -0.049 0.000 1.052 76 T CA -0.044 62.030 62.100 -0.044 0.000 1.017 76 T CB 2.572 71.427 68.868 -0.021 0.000 1.137 76 T HN -0.040 nan 8.240 nan 0.000 0.511 77 A N 0.554 123.360 122.820 -0.024 0.000 1.930 77 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 77 A C 2.182 179.760 177.584 -0.010 0.000 1.175 77 A CA 1.107 53.136 52.037 -0.013 0.000 0.627 77 A CB -0.855 18.144 19.000 -0.002 0.000 0.815 77 A HN 0.904 nan 8.150 nan 0.000 0.443 78 E N 0.085 120.283 120.200 -0.004 0.000 2.085 78 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 78 E C 2.160 178.764 176.600 0.008 0.000 0.994 78 E CA 1.573 57.980 56.400 0.011 0.000 0.801 78 E CB -0.352 29.363 29.700 0.026 0.000 0.743 78 E HN 0.792 nan 8.360 nan 0.000 0.453 79 Q N 0.302 120.076 119.800 -0.043 0.000 2.079 79 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 79 Q C 2.457 178.331 176.000 -0.209 0.000 0.974 79 Q CA 1.159 56.854 55.803 -0.180 0.000 0.840 79 Q CB -0.055 28.450 28.738 -0.389 0.000 0.898 79 Q HN 0.093 nan 8.270 nan 0.000 0.430 80 V N 0.330 120.176 119.914 -0.113 0.000 2.252 80 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 80 V C 2.256 178.405 176.094 0.091 0.000 1.056 80 V CA 1.716 64.032 62.300 0.026 0.000 1.022 80 V CB -0.647 31.210 31.823 0.057 0.000 0.641 80 V HN 0.202 nan 8.190 nan 0.000 0.445 81 V N -0.489 119.445 119.914 0.033 0.000 2.332 81 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 81 V C 2.338 178.438 176.094 0.010 0.000 1.055 81 V CA 2.225 64.529 62.300 0.007 0.000 1.038 81 V CB -0.579 31.246 31.823 0.004 0.000 0.651 81 V HN 0.498 nan 8.190 nan 0.000 0.450 82 L N 0.446 121.701 121.223 0.053 0.000 2.109 82 L HA 0.089 4.428 4.340 -0.001 0.000 0.207 82 L C 2.426 179.387 176.870 0.153 0.000 1.086 82 L CA 2.043 56.944 54.840 0.102 0.000 0.760 82 L CB -0.987 41.173 42.059 0.169 0.000 0.910 82 L HN 0.211 nan 8.230 nan 0.000 0.437 83 A N -0.507 122.420 122.820 0.179 0.000 1.883 83 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 83 A C 2.464 180.150 177.584 0.170 0.000 1.186 83 A CA 2.090 54.279 52.037 0.253 0.000 0.624 83 A CB -0.589 18.533 19.000 0.203 0.000 0.822 83 A HN 0.464 nan 8.150 nan 0.000 0.444 84 K N 0.096 120.458 120.400 -0.064 0.000 2.026 84 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 84 K C 2.334 178.803 176.600 -0.218 0.000 1.048 84 K CA 1.771 57.758 56.287 -0.500 0.000 0.929 84 K CB -0.201 31.803 32.500 -0.827 0.000 0.713 84 K HN 0.629 nan 8.250 nan 0.000 0.439 85 S N -0.381 115.253 115.700 -0.110 0.000 2.447 85 S HA -0.044 4.425 4.470 -0.001 0.000 0.233 85 S C 1.865 176.454 174.600 -0.019 0.000 1.006 85 S CA 1.312 59.475 58.200 -0.061 0.000 0.957 85 S CB 0.026 63.203 63.200 -0.038 0.000 0.773 85 S HN 0.166 nan 8.310 nan 0.000 0.507 86 S N 0.814 116.525 115.700 0.020 0.000 2.453 86 S HA 0.357 4.826 4.470 -0.001 0.000 0.231 86 S C 1.513 176.134 174.600 0.036 0.000 1.005 86 S CA 0.728 58.950 58.200 0.037 0.000 0.949 86 S CB -0.217 63.026 63.200 0.073 0.000 0.774 86 S HN 1.116 nan 8.310 nan 0.000 0.510 87 G N 0.635 109.459 108.800 0.040 0.000 2.164 87 G HA2 0.002 3.961 3.960 -0.001 0.000 0.154 87 G HA3 0.002 3.961 3.960 -0.001 0.000 0.154 87 G C 0.086 175.058 174.900 0.122 0.000 1.014 87 G CA -0.257 44.876 45.100 0.056 0.000 0.683 87 G HN 0.735 nan 8.290 nan 0.000 0.500 88 A N 0.067 122.996 122.820 0.181 0.000 2.406 88 A HA 0.546 4.865 4.320 -0.001 0.000 0.243 88 A C 1.170 178.964 177.584 0.350 0.000 1.082 88 A CA 0.841 53.025 52.037 0.246 0.000 0.786 88 A CB 0.344 19.517 19.000 0.288 0.000 1.029 88 A HN 0.167 nan 8.150 nan 0.000 0.495 89 D N -0.612 119.996 120.400 0.346 0.000 2.271 89 D HA 0.178 4.817 4.640 -0.001 0.000 0.206 89 D C -0.005 176.628 176.300 0.554 0.000 0.967 89 D CA 1.505 55.783 54.000 0.463 0.000 0.867 89 D CB 0.074 41.182 40.800 0.513 0.000 0.960 89 D HN 0.540 nan 8.370 nan 0.000 0.509 90 F N -1.551 118.450 119.950 0.085 0.000 2.779 90 F HA 0.554 5.081 4.527 -0.001 0.000 0.316 90 F C -1.457 174.143 175.800 -0.333 0.000 1.164 90 F CA -1.428 56.451 58.000 -0.201 0.000 0.924 90 F CB 0.919 39.856 39.000 -0.105 0.000 1.348 90 F HN -0.404 nan 8.300 nan 0.000 0.467 91 V N 1.847 121.525 119.914 -0.393 0.000 2.628 91 V HA 0.772 4.891 4.120 -0.001 0.000 0.306 91 V C -0.823 175.134 176.094 -0.228 0.000 1.045 91 V CA -0.842 61.203 62.300 -0.426 0.000 0.905 91 V CB 1.787 33.312 31.823 -0.497 0.000 0.997 91 V HN 0.776 nan 8.190 nan 0.000 0.436 92 V N 3.173 122.941 119.914 -0.244 0.000 2.604 92 V HA 0.807 4.926 4.120 -0.001 0.000 0.305 92 V C 0.024 176.030 176.094 -0.148 0.000 1.043 92 V CA -0.398 61.818 62.300 -0.140 0.000 0.888 92 V CB 2.183 33.924 31.823 -0.137 0.000 0.995 92 V HN 1.051 nan 8.190 nan 0.000 0.429 93 T N 1.348 115.834 114.554 -0.113 0.000 2.903 93 T HA 0.564 4.914 4.350 -0.001 0.000 0.299 93 T C -2.243 172.382 174.700 -0.125 0.000 1.093 93 T CA -1.806 60.220 62.100 -0.123 0.000 1.002 93 T CB 2.708 71.519 68.868 -0.095 0.000 1.127 93 T HN 0.413 nan 8.240 nan 0.000 0.488 94 P HA 0.222 nan 4.420 nan 0.000 0.221 94 P C 0.819 178.150 177.300 0.051 0.000 1.155 94 P CA 0.595 63.578 63.100 -0.196 0.000 0.812 94 P CB 0.047 31.537 31.700 -0.350 0.000 0.801 95 G N -0.356 108.458 108.800 0.023 0.000 3.211 95 G HA2 0.590 4.550 3.960 -0.001 0.000 0.262 95 G HA3 0.590 4.550 3.960 -0.001 0.000 0.262 95 G C -1.793 173.114 174.900 0.011 0.000 1.352 95 G CA -0.610 44.517 45.100 0.044 0.000 1.004 95 G HN 0.160 nan 8.290 nan 0.000 0.559 96 L N 1.290 122.519 121.223 0.010 0.000 2.345 96 L HA 0.468 4.807 4.340 -0.001 0.000 0.274 96 L C -0.972 175.896 176.870 -0.003 0.000 0.999 96 L CA -0.896 53.944 54.840 -0.000 0.000 0.849 96 L CB 1.233 43.293 42.059 0.002 0.000 1.220 96 L HN 0.439 nan 8.230 nan 0.000 0.422 97 N N 6.076 124.770 118.700 -0.010 0.000 2.469 97 N HA 0.385 5.125 4.740 -0.001 0.000 0.253 97 N C -2.159 173.346 175.510 -0.009 0.000 0.970 97 N CA -2.159 50.886 53.050 -0.009 0.000 0.940 97 N CB 2.046 40.525 38.487 -0.013 0.000 1.128 97 N HN 0.278 nan 8.380 nan 0.000 0.503 98 P HA -0.140 nan 4.420 nan 0.000 0.218 98 P C 1.107 178.406 177.300 -0.002 0.000 1.149 98 P CA 1.348 64.446 63.100 -0.003 0.000 0.817 98 P CB 0.274 31.974 31.700 0.000 0.000 0.785 99 K N -0.195 120.204 120.400 -0.003 0.000 2.097 99 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 99 K C 1.774 178.372 176.600 -0.002 0.000 1.050 99 K CA 1.329 57.616 56.287 -0.001 0.000 0.938 99 K CB -0.658 31.842 32.500 -0.001 0.000 0.718 99 K HN -0.003 nan 8.250 nan 0.000 0.442 100 I N 1.765 122.328 120.570 -0.010 0.000 2.252 100 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 100 I C 2.461 178.570 176.117 -0.015 0.000 1.102 100 I CA 0.767 62.057 61.300 -0.018 0.000 1.385 100 I CB -0.717 37.261 38.000 -0.036 0.000 1.064 100 I HN 0.028 nan 8.210 nan 0.000 0.414 101 V N 1.221 121.126 119.914 -0.015 0.000 2.358 101 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 101 V C 2.607 178.703 176.094 0.003 0.000 1.047 101 V CA 1.795 64.088 62.300 -0.012 0.000 1.035 101 V CB -0.664 31.152 31.823 -0.011 0.000 0.658 101 V HN 0.299 nan 8.190 nan 0.000 0.452 102 K N 0.427 120.830 120.400 0.006 0.000 2.057 102 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 102 K C 1.900 178.514 176.600 0.024 0.000 1.049 102 K CA 1.648 57.944 56.287 0.014 0.000 0.931 102 K CB -0.731 31.776 32.500 0.010 0.000 0.714 102 K HN 0.325 nan 8.250 nan 0.000 0.440 103 L N 0.360 121.598 121.223 0.025 0.000 2.017 103 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 103 L C 2.008 178.922 176.870 0.072 0.000 1.073 103 L CA 1.852 56.716 54.840 0.039 0.000 0.745 103 L CB -0.871 41.208 42.059 0.033 0.000 0.894 103 L HN 0.324 nan 8.230 nan 0.000 0.432 104 C N -0.586 118.759 119.300 0.076 0.000 2.429 104 C HA -0.173 4.287 4.460 -0.001 0.000 0.277 104 C C 2.691 177.755 174.990 0.123 0.000 1.262 104 C CA 0.957 60.056 59.018 0.135 0.000 1.733 104 C CB -1.069 26.689 27.740 0.030 0.000 2.010 104 C HN 0.625 nan 8.230 nan 0.000 0.483 105 Q N 0.511 120.352 119.800 0.067 0.000 2.084 105 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 105 Q C 1.592 177.627 176.000 0.058 0.000 0.978 105 Q CA 1.518 57.355 55.803 0.057 0.000 0.844 105 Q CB -0.233 28.525 28.738 0.033 0.000 0.898 105 Q HN 0.633 nan 8.270 nan 0.000 0.426 106 D N 0.107 120.538 120.400 0.051 0.000 2.310 106 D HA -0.053 4.587 4.640 -0.001 0.000 0.212 106 D C 1.086 177.413 176.300 0.044 0.000 0.965 106 D CA 0.846 54.869 54.000 0.040 0.000 0.879 106 D CB 0.222 41.040 40.800 0.030 0.000 0.921 106 D HN 0.244 nan 8.370 nan 0.000 0.510 107 L N 0.020 121.285 121.223 0.071 0.000 2.769 107 L HA 0.138 4.478 4.340 -0.001 0.000 0.240 107 L C 0.223 177.144 176.870 0.084 0.000 1.163 107 L CA -0.321 54.555 54.840 0.060 0.000 0.962 107 L CB -0.302 41.793 42.059 0.059 0.000 1.258 107 L HN -0.112 nan 8.230 nan 0.000 0.513 108 N N 1.270 120.029 118.700 0.099 0.000 2.714 108 N HA -0.294 4.445 4.740 -0.001 0.000 0.252 108 N C -0.863 174.768 175.510 0.201 0.000 1.014 108 N CA 0.372 53.488 53.050 0.110 0.000 0.735 108 N CB -0.940 37.585 38.487 0.063 0.000 0.924 108 N HN 0.195 nan 8.380 nan 0.000 0.540 109 F N 0.744 120.713 119.950 0.031 0.000 2.434 109 F HA 0.548 5.074 4.527 -0.001 0.000 0.355 109 F C -2.241 173.597 175.800 0.063 0.000 1.115 109 F CA -2.681 55.348 58.000 0.047 0.000 1.010 109 F CB 1.195 40.214 39.000 0.031 0.000 1.234 109 F HN -0.027 nan 8.300 nan 0.000 0.439 110 P HA 0.217 nan 4.420 nan 0.000 0.266 110 P C -0.721 176.525 177.300 -0.091 0.000 1.195 110 P CA 0.396 63.510 63.100 0.023 0.000 0.768 110 P CB 0.832 32.574 31.700 0.070 0.000 0.838 111 I N 1.849 122.390 120.570 -0.048 0.000 2.656 111 I HA 0.386 4.556 4.170 -0.001 0.000 0.292 111 I C -0.881 175.241 176.117 0.008 0.000 1.144 111 I CA -0.562 60.705 61.300 -0.055 0.000 1.038 111 I CB 2.094 40.031 38.000 -0.105 0.000 1.244 111 I HN 0.280 nan 8.210 nan 0.000 0.420 112 T N 5.230 119.821 114.554 0.061 0.000 2.874 112 T HA 0.587 4.937 4.350 -0.001 0.000 0.321 112 T C -2.706 172.010 174.700 0.028 0.000 1.075 112 T CA -1.841 60.293 62.100 0.057 0.000 0.966 112 T CB 0.894 69.827 68.868 0.108 0.000 1.001 112 T HN 0.334 nan 8.240 nan 0.000 0.476 113 P HA 0.417 nan 4.420 nan 0.000 0.281 113 P C 0.348 177.663 177.300 0.024 0.000 1.249 113 P CA -0.158 62.942 63.100 0.000 0.000 0.810 113 P CB 1.098 32.794 31.700 -0.007 0.000 1.008 114 G N 0.663 109.478 108.800 0.026 0.000 2.372 114 G HA2 0.534 4.493 3.960 -0.001 0.000 0.283 114 G HA3 0.534 4.493 3.960 -0.001 0.000 0.283 114 G C -0.280 174.662 174.900 0.069 0.000 1.177 114 G CA -0.446 44.695 45.100 0.068 0.000 0.842 114 G HN 0.499 nan 8.290 nan 0.000 0.503 115 V N 0.391 120.360 119.914 0.091 0.000 3.040 115 V HA 0.769 4.888 4.120 -0.001 0.000 0.312 115 V C -0.129 176.014 176.094 0.080 0.000 1.115 115 V CA -0.862 61.485 62.300 0.078 0.000 0.998 115 V CB 2.380 34.248 31.823 0.075 0.000 1.042 115 V HN 0.768 nan 8.190 nan 0.000 0.433 116 N N 0.369 119.101 118.700 0.054 0.000 2.039 116 N HA 0.166 4.905 4.740 -0.001 0.000 0.228 116 N C -0.514 175.091 175.510 0.157 0.000 1.369 116 N CA 0.345 53.412 53.050 0.030 0.000 0.806 116 N CB -0.070 38.268 38.487 -0.248 0.000 1.190 116 N HN 1.025 nan 8.380 nan 0.000 0.506 117 N N -1.218 117.560 118.700 0.130 0.000 2.934 117 N HA 0.588 5.327 4.740 -0.001 0.000 0.253 117 N C -3.288 172.281 175.510 0.098 0.000 1.466 117 N CA -1.183 51.940 53.050 0.121 0.000 0.858 117 N CB 0.874 39.408 38.487 0.078 0.000 1.459 117 N HN -0.284 nan 8.380 nan 0.000 0.532 121 I N 1.379 121.885 120.570 -0.107 0.000 2.208 121 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 121 I C 2.282 178.264 176.117 -0.225 0.000 1.097 121 I CA 1.878 63.035 61.300 -0.239 0.000 1.363 121 I CB -0.190 37.476 38.000 -0.555 0.000 1.051 121 I HN 0.457 nan 8.210 nan 0.000 0.413 122 E N 0.548 120.651 120.200 -0.161 0.000 2.204 122 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 122 E C 2.272 178.853 176.600 -0.032 0.000 0.989 122 E CA 1.019 57.379 56.400 -0.066 0.000 0.824 122 E CB -0.000 29.713 29.700 0.022 0.000 0.756 122 E HN 0.553 nan 8.360 nan 0.000 0.477 123 I N 1.120 121.672 120.570 -0.030 0.000 2.286 123 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 123 I C 2.567 178.672 176.117 -0.021 0.000 1.104 123 I CA 0.783 62.074 61.300 -0.015 0.000 1.397 123 I CB -0.225 37.770 38.000 -0.008 0.000 1.072 123 I HN 0.036 nan 8.210 nan 0.000 0.417 124 A N 0.905 123.704 122.820 -0.035 0.000 1.908 124 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 124 A C 2.285 179.851 177.584 -0.029 0.000 1.181 124 A CA 1.525 53.542 52.037 -0.032 0.000 0.627 124 A CB -0.884 18.091 19.000 -0.042 0.000 0.818 124 A HN 0.388 nan 8.150 nan 0.000 0.445 125 L N -0.749 120.449 121.223 -0.042 0.000 2.093 125 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 125 L C 1.621 178.488 176.870 -0.005 0.000 1.085 125 L CA 0.645 55.471 54.840 -0.024 0.000 0.755 125 L CB -0.469 41.574 42.059 -0.026 0.000 0.904 125 L HN 0.460 nan 8.230 nan 0.000 0.435 129 I N 2.342 122.908 120.570 -0.006 0.000 2.378 129 I HA 0.335 4.504 4.170 -0.001 0.000 0.291 129 I C 1.184 177.294 176.117 -0.013 0.000 0.992 129 I CA -0.505 60.790 61.300 -0.009 0.000 1.154 129 I CB 2.195 40.189 38.000 -0.010 0.000 1.315 129 I HN 0.131 nan 8.210 nan 0.000 0.448 130 S N 3.575 119.269 115.700 -0.010 0.000 2.578 130 S HA 0.383 4.852 4.470 -0.001 0.000 0.228 130 S C 0.474 175.069 174.600 -0.007 0.000 1.022 130 S CA -0.322 57.873 58.200 -0.009 0.000 0.967 130 S CB 0.668 63.867 63.200 -0.002 0.000 0.914 130 S HN 0.582 nan 8.310 nan 0.000 0.515 131 A N 2.165 124.979 122.820 -0.009 0.000 2.267 131 A HA 0.765 5.084 4.320 -0.001 0.000 0.315 131 A C -0.177 177.414 177.584 0.011 0.000 1.297 131 A CA -0.644 51.390 52.037 -0.005 0.000 0.865 131 A CB 0.883 19.868 19.000 -0.024 0.000 1.165 131 A HN 1.042 nan 8.150 nan 0.000 0.513 132 V N -0.219 119.714 119.914 0.032 0.000 3.040 132 V HA 0.656 4.775 4.120 -0.001 0.000 0.312 132 V C -0.625 175.527 176.094 0.097 0.000 1.115 132 V CA -1.316 61.017 62.300 0.055 0.000 0.998 132 V CB 1.892 33.747 31.823 0.053 0.000 1.042 132 V HN 0.639 nan 8.190 nan 0.000 0.433 133 K N 1.892 122.357 120.400 0.107 0.000 2.249 133 K HA 0.427 4.747 4.320 -0.001 0.000 0.280 133 K C -1.252 175.485 176.600 0.229 0.000 1.033 133 K CA -0.044 56.331 56.287 0.146 0.000 0.946 133 K CB 1.486 34.044 32.500 0.097 0.000 1.005 133 K HN 0.778 nan 8.250 nan 0.000 0.469 134 F N 4.882 124.897 119.950 0.109 0.000 2.361 134 F HA 0.367 4.894 4.527 -0.001 0.000 0.364 134 F C -1.221 174.689 175.800 0.183 0.000 1.117 134 F CA -1.239 56.833 58.000 0.119 0.000 1.071 134 F CB 0.273 39.336 39.000 0.104 0.000 1.188 134 F HN 0.410 nan 8.300 nan 0.000 0.464 135 F N 8.827 128.515 119.950 -0.438 0.000 2.615 135 F HA 0.620 5.147 4.527 -0.001 0.000 0.312 135 F C -2.896 172.692 175.800 -0.353 0.000 1.119 135 F CA -2.198 55.605 58.000 -0.328 0.000 0.979 135 F CB 1.995 40.914 39.000 -0.135 0.000 1.266 135 F HN 0.250 nan 8.300 nan 0.000 0.444 136 P HA 0.294 nan 4.420 nan 0.000 0.293 136 P C -0.194 176.760 177.300 -0.576 0.000 1.313 136 P CA -0.039 62.333 63.100 -1.214 0.000 0.787 136 P CB 1.559 32.573 31.700 -1.142 0.000 0.910 137 A N 5.004 127.654 122.820 -0.282 0.000 1.849 137 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 137 A C 2.081 179.776 177.584 0.185 0.000 1.202 137 A CA 1.567 53.627 52.037 0.039 0.000 0.629 137 A CB -1.065 18.068 19.000 0.222 0.000 0.834 137 A HN 0.480 nan 8.150 nan 0.000 0.447 138 E N -0.406 119.880 120.200 0.144 0.000 2.031 138 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 138 E C 2.369 179.008 176.600 0.064 0.000 0.994 138 E CA 1.378 57.868 56.400 0.151 0.000 0.800 138 E CB -0.736 29.042 29.700 0.130 0.000 0.752 138 E HN 0.564 nan 8.360 nan 0.000 0.447 139 A N 0.839 123.644 122.820 -0.024 0.000 2.019 139 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 139 A C 2.247 179.800 177.584 -0.051 0.000 1.164 139 A CA 1.416 53.423 52.037 -0.049 0.000 0.644 139 A CB -0.253 18.687 19.000 -0.100 0.000 0.805 139 A HN 0.129 nan 8.150 nan 0.000 0.449 140 S N -1.624 114.031 115.700 -0.076 0.000 2.603 140 S HA 0.361 4.830 4.470 -0.001 0.000 0.220 140 S C 1.305 175.979 174.600 0.123 0.000 0.967 140 S CA 0.789 58.971 58.200 -0.030 0.000 0.920 140 S CB 0.150 63.240 63.200 -0.184 0.000 0.773 140 S HN 1.453 nan 8.310 nan 0.000 0.529 141 G N 0.358 109.238 108.800 0.134 0.000 2.227 141 G HA2 0.124 4.083 3.960 -0.001 0.000 0.168 141 G HA3 0.124 4.083 3.960 -0.001 0.000 0.168 141 G C 0.635 175.625 174.900 0.150 0.000 1.006 141 G CA -0.108 45.071 45.100 0.133 0.000 0.684 141 G HN 1.031 nan 8.290 nan 0.000 0.489 142 G N -0.651 108.301 108.800 0.252 0.000 2.582 142 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.288 142 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.288 142 G C 1.273 176.190 174.900 0.030 0.000 1.247 142 G CA 1.506 46.748 45.100 0.235 0.000 0.972 142 G HN 1.244 nan 8.290 nan 0.000 0.557 143 V N 1.926 121.685 119.914 -0.257 0.000 2.490 143 V HA -0.056 4.064 4.120 -0.001 0.000 0.250 143 V C 2.117 178.103 176.094 -0.181 0.000 1.061 143 V CA 2.741 64.823 62.300 -0.363 0.000 1.064 143 V CB -0.661 30.878 31.823 -0.475 0.000 0.670 143 V HN 0.802 nan 8.190 nan 0.000 0.461 147 K N 1.957 122.285 120.400 -0.120 0.000 2.057 147 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 147 K C 2.035 178.602 176.600 -0.056 0.000 1.049 147 K CA 1.828 58.067 56.287 -0.079 0.000 0.931 147 K CB -0.105 32.350 32.500 -0.075 0.000 0.714 147 K HN 0.426 nan 8.250 nan 0.000 0.440 148 A N 1.415 124.206 122.820 -0.048 0.000 1.902 148 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 148 A C 2.089 179.664 177.584 -0.014 0.000 1.181 148 A CA 1.237 53.257 52.037 -0.028 0.000 0.623 148 A CB -0.602 18.390 19.000 -0.012 0.000 0.818 148 A HN 0.167 nan 8.150 nan 0.000 0.443 149 L N -0.592 120.638 121.223 0.011 0.000 2.201 149 L HA -0.085 4.254 4.340 -0.001 0.000 0.212 149 L C 2.085 179.016 176.870 0.101 0.000 1.105 149 L CA 0.542 55.445 54.840 0.106 0.000 0.775 149 L CB -0.407 41.729 42.059 0.128 0.000 0.913 149 L HN 0.353 nan 8.230 nan 0.000 0.440 150 L N -0.626 120.611 121.223 0.023 0.000 2.551 150 L HA -0.026 4.314 4.340 -0.001 0.000 0.228 150 L C 2.472 179.331 176.870 -0.019 0.000 1.153 150 L CA 0.496 55.346 54.840 0.017 0.000 0.851 150 L CB -0.868 41.186 42.059 -0.009 0.000 0.959 150 L HN 0.267 nan 8.230 nan 0.000 0.451 151 G N 1.504 110.272 108.800 -0.053 0.000 2.484 151 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 151 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 151 G C -0.338 174.487 174.900 -0.125 0.000 1.219 151 G CA 0.644 45.697 45.100 -0.078 0.000 0.791 151 G HN 0.314 nan 8.290 nan 0.000 0.550 152 P HA 0.062 nan 4.420 nan 0.000 0.224 152 P C -0.302 176.779 177.300 -0.365 0.000 1.157 152 P CA 0.621 63.490 63.100 -0.384 0.000 0.799 152 P CB 0.137 31.429 31.700 -0.681 0.000 0.809 153 Y N 0.028 120.323 120.300 -0.007 0.000 2.793 153 Y HA 0.535 5.084 4.550 -0.001 0.000 0.374 153 Y C 1.761 177.655 175.900 -0.011 0.000 1.135 153 Y CA -0.942 57.155 58.100 -0.005 0.000 1.451 153 Y CB -0.659 37.801 38.460 -0.001 0.000 1.541 153 Y HN -0.062 nan 8.280 nan 0.000 0.546 154 A N 0.155 123.023 122.820 0.081 0.000 2.067 154 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 154 A C 1.711 179.321 177.584 0.043 0.000 1.158 154 A CA 1.231 53.292 52.037 0.041 0.000 0.661 154 A CB 0.020 19.026 19.000 0.011 0.000 0.801 154 A HN 0.454 nan 8.150 nan 0.000 0.452 155 Q N -0.521 119.314 119.800 0.058 0.000 2.188 155 Q HA 0.358 4.697 4.340 -0.001 0.000 0.212 155 Q C -0.181 175.843 176.000 0.039 0.000 0.846 155 Q CA -0.108 55.719 55.803 0.039 0.000 0.989 155 Q CB 0.060 28.817 28.738 0.031 0.000 1.114 155 Q HN 0.563 nan 8.270 nan 0.000 0.488 156 L N 1.895 123.150 121.223 0.053 0.000 2.456 156 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 156 L C 0.210 177.091 176.870 0.019 0.000 1.189 156 L CA 0.342 55.201 54.840 0.031 0.000 0.846 156 L CB 0.614 42.694 42.059 0.035 0.000 1.111 156 L HN 0.055 nan 8.230 nan 0.000 0.475 157 Q N 4.605 124.412 119.800 0.011 0.000 2.340 157 Q HA 0.532 4.871 4.340 -0.001 0.000 0.259 157 Q C -0.787 175.226 176.000 0.021 0.000 0.964 157 Q CA -0.240 55.569 55.803 0.010 0.000 0.900 157 Q CB 2.176 30.913 28.738 -0.002 0.000 1.228 157 Q HN 0.507 nan 8.270 nan 0.000 0.449 161 T N 0.125 114.762 114.554 0.138 0.000 2.933 161 T HA 0.792 5.142 4.350 -0.001 0.000 0.305 161 T C -0.611 174.227 174.700 0.229 0.000 1.092 161 T CA 0.031 62.221 62.100 0.150 0.000 1.008 161 T CB 1.942 70.893 68.868 0.138 0.000 1.102 161 T HN 1.156 nan 8.240 nan 0.000 0.469 162 G N 0.500 109.408 108.800 0.181 0.000 3.435 162 G HA2 0.424 4.383 3.960 -0.001 0.000 0.683 162 G HA3 0.424 4.383 3.960 -0.001 0.000 0.683 162 G C 0.619 175.570 174.900 0.085 0.000 1.189 162 G CA 0.029 45.226 45.100 0.162 0.000 1.069 162 G HN 1.740 nan 8.290 nan 0.000 0.508 163 G N 0.388 109.253 108.800 0.108 0.000 2.160 163 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.251 163 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.251 163 G C 0.494 175.448 174.900 0.090 0.000 1.008 163 G CA 0.555 45.721 45.100 0.109 0.000 0.724 163 G HN 1.514 nan 8.290 nan 0.000 0.514 164 I N 0.896 121.510 120.570 0.072 0.000 2.331 164 I HA 0.597 4.766 4.170 -0.001 0.000 0.292 164 I C 1.037 177.128 176.117 -0.042 0.000 0.998 164 I CA 0.245 61.541 61.300 -0.007 0.000 1.267 164 I CB 1.380 39.367 38.000 -0.021 0.000 1.386 164 I HN 0.208 nan 8.210 nan 0.000 0.476 165 G N 4.668 113.262 108.800 -0.343 0.000 2.975 165 G HA2 0.465 4.424 3.960 -0.001 0.000 0.291 165 G HA3 0.465 4.424 3.960 -0.001 0.000 0.291 165 G C 0.373 174.874 174.900 -0.664 0.000 1.334 165 G CA -0.604 44.026 45.100 -0.784 0.000 0.843 165 G HN 0.508 nan 8.290 nan 0.000 0.548 166 L N 0.511 121.351 121.223 -0.637 0.000 2.083 166 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 166 L C 2.813 179.635 176.870 -0.080 0.000 1.083 166 L CA 1.669 56.372 54.840 -0.229 0.000 0.752 166 L CB -0.381 41.596 42.059 -0.136 0.000 0.899 166 L HN 0.770 nan 8.230 nan 0.000 0.433 167 H N 0.049 119.027 119.070 -0.154 0.000 2.518 167 H HA -0.090 4.465 4.556 -0.001 0.000 0.289 167 H C 0.980 176.294 175.328 -0.024 0.000 1.051 167 H CA 1.582 57.586 56.048 -0.074 0.000 1.280 167 H CB -0.438 29.278 29.762 -0.075 0.000 1.380 167 H HN 0.569 nan 8.280 nan 0.000 0.566 168 N N -0.233 118.201 118.700 -0.443 0.000 2.082 168 N HA 0.029 4.768 4.740 -0.001 0.000 0.228 168 N C 1.378 176.893 175.510 0.008 0.000 1.341 168 N CA 0.050 52.970 53.050 -0.216 0.000 0.873 168 N CB -0.849 37.481 38.487 -0.261 0.000 1.137 168 N HN 0.345 nan 8.380 nan 0.000 0.505 169 I N 0.804 121.362 120.570 -0.020 0.000 2.286 169 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 169 I C 1.933 178.127 176.117 0.127 0.000 1.115 169 I CA 1.140 62.500 61.300 0.101 0.000 1.392 169 I CB 0.158 38.224 38.000 0.110 0.000 1.065 169 I HN 0.081 nan 8.210 nan 0.000 0.418 170 R N 0.626 121.167 120.500 0.068 0.000 2.115 170 R HA -0.146 4.193 4.340 -0.001 0.000 0.230 170 R C 1.808 178.135 176.300 0.045 0.000 1.111 170 R CA 1.625 57.756 56.100 0.053 0.000 0.976 170 R CB -0.364 29.953 30.300 0.028 0.000 0.870 170 R HN 0.493 nan 8.270 nan 0.000 0.445 171 D N -0.193 120.223 120.400 0.026 0.000 2.144 171 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 171 D C 1.589 177.849 176.300 -0.066 0.000 0.984 171 D CA 1.417 55.388 54.000 -0.048 0.000 0.834 171 D CB -0.142 40.589 40.800 -0.115 0.000 0.955 171 D HN 0.289 nan 8.370 nan 0.000 0.465 172 Y N 0.839 121.132 120.300 -0.011 0.000 2.243 172 Y HA 0.036 4.585 4.550 -0.001 0.000 0.293 172 Y C 2.473 178.374 175.900 0.003 0.000 1.124 172 Y CA 0.484 58.584 58.100 0.001 0.000 1.159 172 Y CB -0.274 38.201 38.460 0.024 0.000 1.008 172 Y HN -0.126 nan 8.280 nan 0.000 0.527 173 L N -0.730 120.596 121.223 0.171 0.000 2.456 173 L HA -0.121 4.219 4.340 -0.001 0.000 0.224 173 L C 2.365 179.266 176.870 0.052 0.000 1.148 173 L CA 0.623 55.521 54.840 0.097 0.000 0.825 173 L CB -0.562 41.543 42.059 0.076 0.000 0.937 173 L HN 0.202 nan 8.230 nan 0.000 0.450 174 A N 0.147 122.987 122.820 0.033 0.000 2.066 174 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 174 A C 1.178 178.762 177.584 0.000 0.000 1.157 174 A CA 0.392 52.433 52.037 0.007 0.000 0.670 174 A CB -0.412 18.582 19.000 -0.010 0.000 0.804 174 A HN 0.306 nan 8.150 nan 0.000 0.453 175 I N 0.558 121.131 120.570 0.004 0.000 2.396 175 I HA 0.132 4.301 4.170 -0.001 0.000 0.289 175 I C -1.579 174.542 176.117 0.008 0.000 1.056 175 I CA -1.784 59.514 61.300 -0.004 0.000 1.365 175 I CB 1.392 39.383 38.000 -0.015 0.000 1.407 175 I HN 0.027 nan 8.210 nan 0.000 0.509 176 P HA -0.119 nan 4.420 nan 0.000 0.216 176 P C 0.757 178.060 177.300 0.005 0.000 1.150 176 P CA 1.335 64.436 63.100 0.002 0.000 0.837 176 P CB 0.095 31.793 31.700 -0.003 0.000 0.786 177 N N -0.854 117.848 118.700 0.004 0.000 2.457 177 N HA -0.003 4.736 4.740 -0.001 0.000 0.180 177 N C 0.532 176.051 175.510 0.016 0.000 1.050 177 N CA 0.363 53.418 53.050 0.007 0.000 0.906 177 N CB -0.601 37.889 38.487 0.005 0.000 0.968 177 N HN 0.191 nan 8.380 nan 0.000 0.445 178 I N 1.100 121.686 120.570 0.027 0.000 2.505 178 I HA -0.054 4.116 4.170 -0.001 0.000 0.287 178 I C 1.047 177.188 176.117 0.040 0.000 1.104 178 I CA -0.196 61.134 61.300 0.050 0.000 1.387 178 I CB 0.936 38.991 38.000 0.091 0.000 1.404 178 I HN -0.072 nan 8.210 nan 0.000 0.528 179 V N 6.560 126.494 119.914 0.032 0.000 2.346 179 V HA 0.069 4.188 4.120 -0.001 0.000 0.244 179 V C 0.832 176.939 176.094 0.021 0.000 1.037 179 V CA 1.484 63.794 62.300 0.015 0.000 1.029 179 V CB -0.287 31.536 31.823 0.000 0.000 0.663 179 V HN 0.904 nan 8.190 nan 0.000 0.454 180 A N -2.251 120.592 122.820 0.038 0.000 2.590 180 A HA 0.565 4.884 4.320 -0.001 0.000 0.294 180 A C -1.299 176.319 177.584 0.057 0.000 1.046 180 A CA -0.498 51.565 52.037 0.042 0.000 0.684 180 A CB 0.777 19.796 19.000 0.032 0.000 1.279 180 A HN 0.126 nan 8.150 nan 0.000 0.415 181 C N 0.421 119.758 119.300 0.061 0.000 2.399 181 C HA 0.922 5.382 4.460 -0.001 0.000 0.348 181 C C 1.047 176.092 174.990 0.092 0.000 1.183 181 C CA 0.177 59.226 59.018 0.052 0.000 2.023 181 C CB 1.440 29.198 27.740 0.031 0.000 2.361 181 C HN 1.294 nan 8.230 nan 0.000 0.521 182 G N 0.132 108.988 108.800 0.092 0.000 2.420 182 G HA2 0.769 4.728 3.960 -0.001 0.000 0.331 182 G HA3 0.769 4.728 3.960 -0.001 0.000 0.331 182 G C -0.587 174.404 174.900 0.153 0.000 1.168 182 G CA -0.210 44.954 45.100 0.106 0.000 0.936 182 G HN 1.237 nan 8.290 nan 0.000 0.479 183 G N -1.199 107.676 108.800 0.125 0.000 2.623 183 G HA2 0.543 4.502 3.960 -0.001 0.000 0.290 183 G HA3 0.543 4.502 3.960 -0.001 0.000 0.290 183 G C 0.063 174.815 174.900 -0.246 0.000 1.437 183 G CA 0.455 45.641 45.100 0.143 0.000 0.798 183 G HN 1.367 nan 8.290 nan 0.000 0.488 184 S N -1.786 113.799 115.700 -0.192 0.000 2.847 184 S HA 0.077 4.547 4.470 -0.001 0.000 0.254 184 S C 1.259 175.634 174.600 -0.375 0.000 1.039 184 S CA 0.466 58.401 58.200 -0.442 0.000 1.113 184 S CB -0.493 62.593 63.200 -0.191 0.000 1.092 184 S HN 1.099 nan 8.310 nan 0.000 0.620 185 W N 2.512 123.736 121.300 -0.127 0.000 2.402 185 W HA 0.086 4.745 4.660 -0.001 0.000 0.286 185 W C 1.304 177.858 176.519 0.059 0.000 1.221 185 W CA 0.833 58.192 57.345 0.024 0.000 1.257 185 W CB -0.907 28.635 29.460 0.136 0.000 1.120 185 W HN 0.305 nan 8.180 nan 0.000 0.551 186 F N 1.163 120.661 119.950 -0.753 0.000 2.780 186 F HA 0.253 4.780 4.527 -0.001 0.000 0.299 186 F C 0.990 176.676 175.800 -0.191 0.000 1.146 186 F CA 0.049 57.792 58.000 -0.428 0.000 1.428 186 F CB -1.162 37.487 39.000 -0.584 0.000 1.115 186 F HN -0.093 nan 8.300 nan 0.000 0.583 187 V N -2.313 117.287 119.914 -0.523 0.000 2.838 187 V HA 0.263 4.382 4.120 -0.001 0.000 0.363 187 V C 0.240 176.232 176.094 -0.171 0.000 1.324 187 V CA -0.761 61.377 62.300 -0.270 0.000 1.220 187 V CB -0.479 31.148 31.823 -0.326 0.000 1.328 187 V HN 0.187 nan 8.190 nan 0.000 0.595 188 E N 1.729 121.865 120.200 -0.107 0.000 2.481 188 E HA -0.044 4.305 4.350 -0.001 0.000 0.263 188 E C 0.994 177.571 176.600 -0.038 0.000 0.992 188 E CA 0.290 56.661 56.400 -0.048 0.000 0.938 188 E CB 1.141 30.849 29.700 0.012 0.000 0.933 188 E HN 0.584 nan 8.360 nan 0.000 0.453 189 K N 3.574 123.954 120.400 -0.033 0.000 2.074 189 K HA -0.271 4.048 4.320 -0.001 0.000 0.209 189 K C 2.220 178.800 176.600 -0.033 0.000 1.048 189 K CA 2.545 58.815 56.287 -0.030 0.000 0.926 189 K CB -0.043 32.442 32.500 -0.024 0.000 0.713 189 K HN 0.479 nan 8.250 nan 0.000 0.444 190 K N 0.761 121.143 120.400 -0.030 0.000 2.147 190 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 190 K C 1.994 178.554 176.600 -0.067 0.000 1.049 190 K CA 1.678 57.941 56.287 -0.040 0.000 0.936 190 K CB -0.858 31.627 32.500 -0.026 0.000 0.722 190 K HN 0.215 nan 8.250 nan 0.000 0.446 191 L N -0.186 120.999 121.223 -0.063 0.000 2.093 191 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 191 L C 2.658 179.422 176.870 -0.176 0.000 1.085 191 L CA 0.978 55.757 54.840 -0.101 0.000 0.755 191 L CB -0.380 41.651 42.059 -0.047 0.000 0.904 191 L HN 0.282 nan 8.230 nan 0.000 0.435 192 I N -0.514 119.997 120.570 -0.098 0.000 2.252 192 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 192 I C 2.564 178.594 176.117 -0.145 0.000 1.102 192 I CA 1.263 62.519 61.300 -0.074 0.000 1.385 192 I CB -0.288 37.742 38.000 0.050 0.000 1.064 192 I HN 0.316 nan 8.210 nan 0.000 0.414 193 Q N 0.395 120.134 119.800 -0.102 0.000 2.124 193 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 193 Q C 2.216 178.131 176.000 -0.141 0.000 0.977 193 Q CA 1.974 57.723 55.803 -0.090 0.000 0.850 193 Q CB -0.188 28.514 28.738 -0.060 0.000 0.901 193 Q HN 0.571 nan 8.270 nan 0.000 0.429 194 S N -0.402 115.184 115.700 -0.190 0.000 2.603 194 S HA 0.002 4.471 4.470 -0.001 0.000 0.220 194 S C 0.130 174.510 174.600 -0.367 0.000 0.967 194 S CA 0.218 58.290 58.200 -0.215 0.000 0.920 194 S CB -0.264 62.836 63.200 -0.167 0.000 0.773 194 S HN 0.452 nan 8.310 nan 0.000 0.529 195 N N 1.472 119.807 118.700 -0.608 0.000 2.740 195 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 195 N C -0.830 173.880 175.510 -1.333 0.000 1.062 195 N CA 0.457 52.751 53.050 -1.260 0.000 0.704 195 N CB -1.496 36.585 38.487 -0.677 0.000 0.968 195 N HN 0.391 nan 8.380 nan 0.000 0.547 196 N N 0.344 118.535 118.700 -0.848 0.000 2.968 196 N HA 0.107 4.846 4.740 -0.001 0.000 0.271 196 N C 0.408 175.743 175.510 -0.291 0.000 1.174 196 N CA -0.256 52.518 53.050 -0.459 0.000 1.096 196 N CB -0.106 38.241 38.487 -0.233 0.000 1.403 196 N HN 0.370 nan 8.380 nan 0.000 0.522 197 W N 0.549 121.854 121.300 0.009 0.000 2.425 197 W HA -0.049 4.610 4.660 -0.001 0.000 0.277 197 W C 1.419 177.950 176.519 0.021 0.000 1.231 197 W CA -0.353 57.000 57.345 0.013 0.000 1.248 197 W CB 0.298 29.763 29.460 0.008 0.000 1.117 197 W HN 0.273 nan 8.180 nan 0.000 0.568 198 D N 0.400 120.905 120.400 0.176 0.000 2.103 198 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 198 D C 1.872 178.230 176.300 0.096 0.000 0.978 198 D CA 1.561 55.634 54.000 0.121 0.000 0.829 198 D CB -0.507 40.338 40.800 0.076 0.000 0.981 198 D HN 0.103 nan 8.370 nan 0.000 0.464 199 E N 0.800 121.040 120.200 0.066 0.000 2.085 199 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 199 E C 2.133 178.791 176.600 0.098 0.000 0.994 199 E CA 0.863 57.302 56.400 0.065 0.000 0.801 199 E CB -0.367 29.353 29.700 0.033 0.000 0.743 199 E HN 0.272 nan 8.360 nan 0.000 0.453 200 I N 0.066 120.707 120.570 0.119 0.000 2.127 200 I HA -0.226 3.943 4.170 -0.001 0.000 0.241 200 I C 2.416 178.626 176.117 0.155 0.000 1.075 200 I CA 1.397 62.790 61.300 0.155 0.000 1.334 200 I CB -0.774 37.356 38.000 0.216 0.000 1.040 200 I HN 0.320 nan 8.210 nan 0.000 0.405 201 G N 0.389 109.280 108.800 0.152 0.000 2.450 201 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 201 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 201 G C 1.773 176.727 174.900 0.090 0.000 1.130 201 G CA 0.695 45.864 45.100 0.116 0.000 0.760 201 G HN 0.310 nan 8.290 nan 0.000 0.557 202 R N -0.052 120.504 120.500 0.093 0.000 2.062 202 R HA 0.076 4.416 4.340 -0.001 0.000 0.231 202 R C 2.542 178.895 176.300 0.089 0.000 1.136 202 R CA 1.048 57.197 56.100 0.081 0.000 0.948 202 R CB -0.410 29.937 30.300 0.079 0.000 0.845 202 R HN 0.377 nan 8.270 nan 0.000 0.430 203 L N 0.527 121.822 121.223 0.121 0.000 2.127 203 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 203 L C 2.447 179.362 176.870 0.075 0.000 1.089 203 L CA 0.809 55.745 54.840 0.159 0.000 0.757 203 L CB -0.365 41.831 42.059 0.228 0.000 0.899 203 L HN 0.113 nan 8.230 nan 0.000 0.434 204 V N -0.129 119.811 119.914 0.043 0.000 2.270 204 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 204 V C 2.636 178.678 176.094 -0.087 0.000 1.043 204 V CA 1.734 63.984 62.300 -0.083 0.000 1.014 204 V CB -0.529 31.302 31.823 0.013 0.000 0.645 204 V HN 0.404 nan 8.190 nan 0.000 0.447 205 R N -0.128 120.365 120.500 -0.011 0.000 2.105 205 R HA -0.238 4.101 4.340 -0.001 0.000 0.239 205 R C 2.368 178.669 176.300 0.002 0.000 1.135 205 R CA 1.863 57.961 56.100 -0.005 0.000 0.967 205 R CB -0.401 29.910 30.300 0.019 0.000 0.861 205 R HN 0.696 nan 8.270 nan 0.000 0.442 206 E N 0.671 120.889 120.200 0.030 0.000 2.153 206 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 206 E C 1.864 178.498 176.600 0.057 0.000 0.988 206 E CA 1.156 57.590 56.400 0.057 0.000 0.811 206 E CB 0.085 29.846 29.700 0.101 0.000 0.746 206 E HN 0.187 nan 8.360 nan 0.000 0.466 207 V N 0.527 120.451 119.914 0.017 0.000 2.649 207 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 207 V C 2.099 178.174 176.094 -0.031 0.000 1.054 207 V CA 0.948 63.263 62.300 0.026 0.000 1.073 207 V CB -0.180 31.596 31.823 -0.078 0.000 0.699 207 V HN 0.315 nan 8.190 nan 0.000 0.463 208 I N 0.282 120.806 120.570 -0.077 0.000 2.286 208 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 208 I C 2.217 178.323 176.117 -0.019 0.000 1.115 208 I CA 1.778 63.042 61.300 -0.059 0.000 1.392 208 I CB -0.440 37.522 38.000 -0.064 0.000 1.065 208 I HN 0.335 nan 8.210 nan 0.000 0.418 209 D N 1.062 121.459 120.400 -0.004 0.000 2.097 209 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 209 D C 2.361 178.670 176.300 0.015 0.000 0.984 209 D CA 1.881 55.886 54.000 0.008 0.000 0.826 209 D CB -0.482 40.327 40.800 0.015 0.000 0.973 209 D HN 0.391 nan 8.370 nan 0.000 0.460 210 I N 0.669 121.255 120.570 0.026 0.000 2.361 210 I HA -0.130 4.039 4.170 -0.001 0.000 0.251 210 I C 2.550 178.684 176.117 0.028 0.000 1.133 210 I CA 1.076 62.395 61.300 0.032 0.000 1.413 210 I CB -1.147 36.880 38.000 0.046 0.000 1.073 210 I HN -0.016 nan 8.210 nan 0.000 0.424 211 I N 1.058 121.643 120.570 0.025 0.000 2.252 211 I HA -0.168 4.001 4.170 -0.001 0.000 0.245 211 I C 2.799 178.924 176.117 0.013 0.000 1.102 211 I CA 1.708 63.022 61.300 0.022 0.000 1.385 211 I CB -0.341 37.669 38.000 0.016 0.000 1.064 211 I HN 0.459 nan 8.210 nan 0.000 0.414 212 K N 1.428 121.832 120.400 0.006 0.000 2.546 212 K HA 0.276 4.596 4.320 -0.001 0.000 0.198 212 K C 0.658 177.262 176.600 0.006 0.000 1.028 212 K CA 0.888 57.177 56.287 0.003 0.000 1.150 212 K CB -1.771 30.728 32.500 -0.002 0.000 0.876 212 K HN 0.523 nan 8.250 nan 0.000 0.508 213 E N 0.000 120.206 120.200 0.010 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.406 56.400 0.010 0.000 0.976 213 E CB 0.000 29.708 29.700 0.013 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440