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 1eb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 H N 2.273 121.344 119.070 0.001 0.000 2.899 2 H HA 0.571 5.132 4.556 0.009 0.000 0.303 2 H C -0.151 175.178 175.328 0.002 0.000 1.042 2 H CA 1.031 57.078 56.048 -0.002 0.000 1.479 2 H CB 0.692 30.449 29.762 -0.008 0.000 1.493 2 H HN 0.654 nan 8.280 nan 0.000 0.534 3 T N 1.840 116.109 114.554 -0.475 0.000 2.942 3 T HA 0.665 5.020 4.350 0.009 0.000 0.289 3 T C 0.005 174.418 174.700 -0.478 0.000 1.044 3 T CA -0.773 61.125 62.100 -0.336 0.000 1.023 3 T CB 1.426 70.212 68.868 -0.136 0.000 1.123 3 T HN 0.769 nan 8.240 nan 0.000 0.512 4 A N 1.375 124.061 122.820 -0.223 0.000 2.457 4 A HA 0.367 4.692 4.320 0.009 0.000 0.298 4 A C 0.415 177.895 177.584 -0.174 0.000 1.288 4 A CA -0.453 51.464 52.037 -0.201 0.000 0.956 4 A CB -0.780 18.187 19.000 -0.054 0.000 1.135 4 A HN 0.868 nan 8.150 nan 0.000 0.535 5 E N 2.159 122.207 120.200 -0.253 0.000 2.331 5 E HA 0.463 4.819 4.350 0.009 0.000 0.272 5 E C -1.518 174.906 176.600 -0.293 0.000 1.036 5 E CA -0.165 56.152 56.400 -0.138 0.000 0.864 5 E CB 0.450 30.097 29.700 -0.089 0.000 1.035 5 E HN 0.481 nan 8.360 nan 0.000 0.408 6 F N 3.987 123.925 119.950 -0.020 0.000 2.536 6 F HA 0.331 4.863 4.527 0.009 0.000 0.322 6 F C -0.171 175.625 175.800 -0.008 0.000 1.144 6 F CA -0.717 57.276 58.000 -0.012 0.000 0.924 6 F CB 1.155 40.147 39.000 -0.014 0.000 1.181 6 F HN 0.299 nan 8.300 nan 0.000 0.438 7 L N 1.916 123.217 121.223 0.129 0.000 2.418 7 L HA 0.315 4.661 4.340 0.009 0.000 0.265 7 L C 0.268 177.192 176.870 0.091 0.000 1.143 7 L CA -0.693 54.197 54.840 0.084 0.000 0.809 7 L CB 0.958 43.044 42.059 0.045 0.000 1.124 7 L HN 0.545 nan 8.230 nan 0.000 0.456 8 E N 1.414 121.650 120.200 0.060 0.000 2.299 8 E HA 0.131 4.487 4.350 0.009 0.000 0.272 8 E C -0.569 176.053 176.600 0.037 0.000 1.043 8 E CA -0.051 56.375 56.400 0.044 0.000 0.895 8 E CB 0.667 30.385 29.700 0.029 0.000 1.011 8 E HN 0.574 nan 8.360 nan 0.000 0.432 9 T N 0.857 115.432 114.554 0.035 0.000 2.916 9 T HA 0.483 4.839 4.350 0.009 0.000 0.292 9 T C -0.075 174.637 174.700 0.020 0.000 1.055 9 T CA -1.130 60.988 62.100 0.029 0.000 1.009 9 T CB 1.185 70.075 68.868 0.035 0.000 1.118 9 T HN 0.376 nan 8.240 nan 0.000 0.497 10 E N 1.401 121.612 120.200 0.017 0.000 2.371 10 E HA 0.410 4.765 4.350 0.009 0.000 0.257 10 E C -2.072 174.536 176.600 0.012 0.000 1.134 10 E CA -1.641 54.767 56.400 0.013 0.000 0.919 10 E CB -0.175 29.532 29.700 0.012 0.000 1.025 10 E HN 0.506 nan 8.360 nan 0.000 0.438 11 P HA -0.028 nan 4.420 nan 0.000 0.268 11 P C -0.672 176.633 177.300 0.009 0.000 1.208 11 P CA 0.035 63.139 63.100 0.007 0.000 0.777 11 P CB 0.145 31.848 31.700 0.005 0.000 0.875 12 T N 2.555 117.114 114.554 0.009 0.000 2.902 12 T HA 0.058 4.413 4.350 0.009 0.000 0.301 12 T C 0.353 175.060 174.700 0.011 0.000 1.012 12 T CA -0.139 61.967 62.100 0.011 0.000 1.151 12 T CB 0.040 68.913 68.868 0.009 0.000 0.946 12 T HN 0.350 nan 8.240 nan 0.000 0.542 13 E N 2.923 123.131 120.200 0.013 0.000 2.283 13 E HA 0.205 4.560 4.350 0.009 0.000 0.278 13 E C 0.974 177.583 176.600 0.014 0.000 1.027 13 E CA -0.454 55.954 56.400 0.013 0.000 0.843 13 E CB 1.352 31.061 29.700 0.014 0.000 1.062 13 E HN 0.551 nan 8.360 nan 0.000 0.401 14 I N 1.766 122.344 120.570 0.014 0.000 2.264 14 I HA -0.323 3.853 4.170 0.009 0.000 0.248 14 I C 2.518 178.647 176.117 0.020 0.000 1.111 14 I CA 1.553 62.862 61.300 0.015 0.000 1.382 14 I CB -0.269 37.739 38.000 0.014 0.000 1.060 14 I HN 0.515 nan 8.210 nan 0.000 0.418 15 S N -0.478 115.234 115.700 0.019 0.000 2.419 15 S HA -0.166 4.310 4.470 0.009 0.000 0.235 15 S C 1.976 176.591 174.600 0.026 0.000 1.019 15 S CA 1.518 59.731 58.200 0.022 0.000 0.982 15 S CB -0.510 62.701 63.200 0.019 0.000 0.789 15 S HN 0.348 nan 8.310 nan 0.000 0.490 16 S N 0.666 116.381 115.700 0.025 0.000 2.453 16 S HA 0.153 4.629 4.470 0.009 0.000 0.231 16 S C 0.533 175.155 174.600 0.036 0.000 1.005 16 S CA 0.366 58.583 58.200 0.029 0.000 0.949 16 S CB -0.158 63.057 63.200 0.024 0.000 0.774 16 S HN 0.417 nan 8.310 nan 0.000 0.510 17 V N 3.067 123.001 119.914 0.034 0.000 2.320 17 V HA 0.227 4.353 4.120 0.009 0.000 0.265 17 V C 0.365 176.491 176.094 0.054 0.000 1.048 17 V CA -0.042 62.279 62.300 0.035 0.000 0.865 17 V CB 1.042 32.878 31.823 0.021 0.000 1.043 17 V HN 0.231 nan 8.190 nan 0.000 0.474 18 L N 4.228 125.502 121.223 0.084 0.000 2.515 18 L HA 0.281 4.627 4.340 0.009 0.000 0.223 18 L C 2.412 179.379 176.870 0.162 0.000 1.079 18 L CA 1.552 56.484 54.840 0.153 0.000 0.857 18 L CB -0.637 41.548 42.059 0.212 0.000 1.050 18 L HN 0.631 nan 8.230 nan 0.000 0.476 19 A N 0.007 122.833 122.820 0.009 0.000 2.024 19 A HA -0.138 4.188 4.320 0.009 0.000 0.220 19 A C 2.320 179.765 177.584 -0.231 0.000 1.164 19 A CA 1.646 53.526 52.037 -0.261 0.000 0.643 19 A CB -1.179 17.699 19.000 -0.202 0.000 0.806 19 A HN 0.409 nan 8.150 nan 0.000 0.451 20 G N -0.878 107.881 108.800 -0.069 0.000 2.498 20 G HA2 0.083 4.049 3.960 0.009 0.000 0.219 20 G HA3 0.083 4.049 3.960 0.009 0.000 0.219 20 G C 1.262 176.169 174.900 0.011 0.000 1.119 20 G CA 1.058 46.136 45.100 -0.036 0.000 0.766 20 G HN 0.705 nan 8.290 nan 0.000 0.552 21 G N -0.379 108.475 108.800 0.091 0.000 2.712 21 G HA2 0.192 4.158 3.960 0.009 0.000 0.212 21 G HA3 0.192 4.158 3.960 0.009 0.000 0.212 21 G C 0.728 175.794 174.900 0.276 0.000 1.142 21 G CA 0.744 45.965 45.100 0.202 0.000 0.789 21 G HN 0.724 nan 8.290 nan 0.000 0.535 22 Y N -1.064 119.252 120.300 0.027 0.000 2.811 22 Y HA 0.302 4.858 4.550 0.010 0.000 0.245 22 Y C 0.694 176.599 175.900 0.008 0.000 1.041 22 Y CA -1.012 57.099 58.100 0.019 0.000 1.110 22 Y CB -0.856 37.616 38.460 0.020 0.000 1.212 22 Y HN 0.092 nan 8.280 nan 0.000 0.635 23 N N -1.062 117.569 118.700 -0.116 0.000 2.398 23 N HA 0.018 4.764 4.740 0.009 0.000 0.188 23 N C -0.071 175.437 175.510 -0.004 0.000 1.122 23 N CA 0.304 53.282 53.050 -0.119 0.000 0.866 23 N CB 0.168 38.577 38.487 -0.129 0.000 0.970 23 N HN 0.543 nan 8.380 nan 0.000 0.462 24 H N -0.443 118.567 119.070 -0.100 0.000 2.894 24 H HA 0.216 4.777 4.556 0.009 0.000 0.367 24 H C -2.214 173.043 175.328 -0.119 0.000 1.144 24 H CA -1.798 54.179 56.048 -0.119 0.000 1.180 24 H CB 2.544 32.209 29.762 -0.161 0.000 1.758 24 H HN -0.214 nan 8.280 nan 0.000 0.541 25 P HA -0.148 nan 4.420 nan 0.000 0.218 25 P C 1.585 178.841 177.300 -0.073 0.000 1.149 25 P CA 0.555 63.554 63.100 -0.170 0.000 0.817 25 P CB 0.545 32.097 31.700 -0.246 0.000 0.785 26 L N -0.696 120.559 121.223 0.054 0.000 2.141 26 L HA -0.075 4.271 4.340 0.009 0.000 0.209 26 L C 2.405 179.022 176.870 -0.422 0.000 1.094 26 L CA 1.518 56.259 54.840 -0.166 0.000 0.763 26 L CB -1.238 40.657 42.059 -0.274 0.000 0.908 26 L HN -0.184 nan 8.230 nan 0.000 0.437 27 L N -1.053 119.992 121.223 -0.296 0.000 2.156 27 L HA -0.116 4.230 4.340 0.009 0.000 0.208 27 L C 2.588 179.492 176.870 0.055 0.000 1.095 27 L CA 0.856 55.581 54.840 -0.191 0.000 0.770 27 L CB -0.528 41.494 42.059 -0.060 0.000 0.914 27 L HN 0.180 nan 8.230 nan 0.000 0.439 28 R N -0.186 120.343 120.500 0.047 0.000 2.237 28 R HA -0.139 4.207 4.340 0.009 0.000 0.219 28 R C 2.157 178.507 176.300 0.085 0.000 1.080 28 R CA 0.877 57.025 56.100 0.080 0.000 0.995 28 R CB -0.162 30.172 30.300 0.058 0.000 0.875 28 R HN 0.552 nan 8.270 nan 0.000 0.462 29 Q N -0.763 119.089 119.800 0.088 0.000 2.062 29 Q HA -0.127 4.218 4.340 0.009 0.000 0.196 29 Q C 1.590 177.761 176.000 0.286 0.000 0.967 29 Q CA 0.917 56.812 55.803 0.152 0.000 0.832 29 Q CB -0.036 28.785 28.738 0.138 0.000 0.899 29 Q HN 0.336 nan 8.270 nan 0.000 0.442 30 W N 1.624 122.951 121.300 0.045 0.000 2.331 30 W HA -0.170 4.496 4.660 0.010 0.000 0.291 30 W C 1.954 178.492 176.519 0.032 0.000 1.214 30 W CA 0.843 58.210 57.345 0.037 0.000 1.228 30 W CB -0.394 29.090 29.460 0.040 0.000 1.135 30 W HN 0.227 nan 8.180 nan 0.000 0.537 31 Q N -0.078 119.880 119.800 0.264 0.000 2.472 31 Q HA 0.009 4.355 4.340 0.009 0.000 0.208 31 Q C 0.591 176.647 176.000 0.093 0.000 0.958 31 Q CA 0.585 56.477 55.803 0.149 0.000 0.932 31 Q CB -0.529 28.271 28.738 0.103 0.000 1.007 31 Q HN 0.115 nan 8.270 nan 0.000 0.508 32 S N 1.051 116.814 115.700 0.104 0.000 2.548 32 S HA 0.117 4.593 4.470 0.009 0.000 0.277 32 S C 0.907 175.539 174.600 0.053 0.000 1.315 32 S CA -0.345 57.897 58.200 0.070 0.000 1.050 32 S CB 1.115 64.362 63.200 0.080 0.000 0.918 32 S HN 0.194 nan 8.310 nan 0.000 0.497 33 E N 1.199 121.422 120.200 0.037 0.000 2.204 33 E HA -0.088 4.268 4.350 0.009 0.000 0.194 33 E C 0.937 177.552 176.600 0.025 0.000 0.989 33 E CA 0.647 57.063 56.400 0.026 0.000 0.824 33 E CB 0.152 29.865 29.700 0.022 0.000 0.756 33 E HN 0.589 nan 8.360 nan 0.000 0.477 34 R N 0.382 120.902 120.500 0.034 0.000 2.629 34 R HA 0.174 4.520 4.340 0.009 0.000 0.266 34 R C -1.451 174.878 176.300 0.047 0.000 1.051 34 R CA -0.715 55.405 56.100 0.033 0.000 0.895 34 R CB 1.089 31.403 30.300 0.023 0.000 1.246 34 R HN -0.165 nan 8.270 nan 0.000 0.459 35 Q N 2.341 122.172 119.800 0.051 0.000 2.230 35 Q HA 0.231 4.577 4.340 0.009 0.000 0.248 35 Q C -0.264 175.772 176.000 0.060 0.000 0.915 35 Q CA -1.042 54.804 55.803 0.070 0.000 0.900 35 Q CB 1.541 30.328 28.738 0.080 0.000 1.229 35 Q HN 0.441 nan 8.270 nan 0.000 0.439 36 L N 3.025 124.296 121.223 0.079 0.000 2.565 36 L HA 0.091 4.437 4.340 0.009 0.000 0.275 36 L C -0.292 176.622 176.870 0.074 0.000 1.137 36 L CA 0.801 55.678 54.840 0.063 0.000 0.915 36 L CB -0.305 41.813 42.059 0.098 0.000 1.232 36 L HN 0.747 nan 8.230 nan 0.000 0.473 37 T N 0.723 115.298 114.554 0.034 0.000 2.942 37 T HA 0.424 4.779 4.350 0.009 0.000 0.289 37 T C 1.009 175.718 174.700 0.015 0.000 1.044 37 T CA -0.854 61.268 62.100 0.037 0.000 1.023 37 T CB 1.439 70.319 68.868 0.020 0.000 1.123 37 T HN 0.515 nan 8.240 nan 0.000 0.512 38 K N 0.650 121.064 120.400 0.023 0.000 2.097 38 K HA -0.115 4.210 4.320 0.009 0.000 0.206 38 K C 1.777 178.361 176.600 -0.027 0.000 1.049 38 K CA 1.658 57.949 56.287 0.007 0.000 0.933 38 K CB -0.248 32.260 32.500 0.013 0.000 0.717 38 K HN 0.756 nan 8.250 nan 0.000 0.442 39 N N 0.368 119.048 118.700 -0.034 0.000 2.571 39 N HA -0.108 4.638 4.740 0.009 0.000 0.189 39 N C 1.079 176.538 175.510 -0.084 0.000 1.154 39 N CA 0.841 53.855 53.050 -0.061 0.000 0.907 39 N CB -0.153 38.295 38.487 -0.064 0.000 0.977 39 N HN 0.212 nan 8.380 nan 0.000 0.449 40 M N -0.362 119.193 119.600 -0.074 0.000 2.541 40 M HA 0.194 4.680 4.480 0.009 0.000 0.252 40 M C -0.073 176.167 176.300 -0.099 0.000 1.125 40 M CA 0.242 55.489 55.300 -0.089 0.000 1.091 40 M CB 0.249 32.807 32.600 -0.069 0.000 1.420 40 M HN 0.036 nan 8.290 nan 0.000 0.486 41 L N 1.206 122.377 121.223 -0.086 0.000 2.292 41 L HA 0.433 4.779 4.340 0.009 0.000 0.284 41 L C -0.622 176.209 176.870 -0.064 0.000 1.065 41 L CA -0.327 54.467 54.840 -0.077 0.000 0.806 41 L CB 0.907 42.931 42.059 -0.058 0.000 1.175 41 L HN 0.069 nan 8.230 nan 0.000 0.431 42 I N 3.186 123.713 120.570 -0.071 0.000 2.418 42 I HA 0.299 4.475 4.170 0.009 0.000 0.287 42 I C -0.843 175.274 176.117 -0.000 0.000 1.008 42 I CA -0.359 60.907 61.300 -0.057 0.000 1.104 42 I CB 1.906 39.827 38.000 -0.131 0.000 1.264 42 I HN 0.334 nan 8.210 nan 0.000 0.438 43 F N 9.203 129.075 119.950 -0.130 0.000 2.411 43 F HA 0.616 5.148 4.527 0.009 0.000 0.352 43 F C -2.495 173.249 175.800 -0.094 0.000 1.123 43 F CA -3.307 54.625 58.000 -0.113 0.000 1.044 43 F CB 1.193 40.165 39.000 -0.046 0.000 1.135 43 F HN 0.190 nan 8.300 nan 0.000 0.461 44 P HA 0.306 nan 4.420 nan 0.000 0.275 44 P C -1.071 175.855 177.300 -0.624 0.000 1.227 44 P CA -0.051 62.797 63.100 -0.421 0.000 0.781 44 P CB 0.847 32.371 31.700 -0.293 0.000 0.906 45 L N 3.274 124.270 121.223 -0.379 0.000 2.365 45 L HA 0.504 4.849 4.340 0.009 0.000 0.273 45 L C -0.514 176.171 176.870 -0.308 0.000 1.000 45 L CA -0.689 53.987 54.840 -0.273 0.000 0.819 45 L CB 1.160 43.158 42.059 -0.102 0.000 1.284 45 L HN 0.258 nan 8.230 nan 0.000 0.418 46 F N 3.790 123.705 119.950 -0.058 0.000 2.361 46 F HA 0.426 4.959 4.527 0.009 0.000 0.364 46 F C 0.251 175.981 175.800 -0.117 0.000 1.117 46 F CA -0.644 57.319 58.000 -0.061 0.000 1.071 46 F CB 0.934 39.835 39.000 -0.166 0.000 1.188 46 F HN 0.130 nan 8.300 nan 0.000 0.464 47 I N 2.225 122.825 120.570 0.049 0.000 2.342 47 I HA 0.196 4.371 4.170 0.009 0.000 0.291 47 I C 0.483 176.591 176.117 -0.015 0.000 1.010 47 I CA -0.216 61.074 61.300 -0.016 0.000 1.308 47 I CB 1.272 39.258 38.000 -0.024 0.000 1.400 47 I HN 0.475 nan 8.210 nan 0.000 0.488 48 S N 3.830 119.498 115.700 -0.054 0.000 2.610 48 S HA 0.156 4.632 4.470 0.009 0.000 0.273 48 S C 0.920 175.498 174.600 -0.037 0.000 1.274 48 S CA -0.569 57.598 58.200 -0.056 0.000 1.023 48 S CB 0.963 64.113 63.200 -0.083 0.000 0.962 48 S HN 0.646 nan 8.310 nan 0.000 0.523 49 D N 1.878 122.264 120.400 -0.024 0.000 2.355 49 D HA -0.030 4.615 4.640 0.009 0.000 0.218 49 D C 0.296 176.584 176.300 -0.020 0.000 1.004 49 D CA 0.184 54.178 54.000 -0.010 0.000 0.880 49 D CB -0.595 40.210 40.800 0.008 0.000 0.911 49 D HN 0.397 nan 8.370 nan 0.000 0.528 50 N N 1.665 120.346 118.700 -0.031 0.000 2.402 50 N HA 0.071 4.817 4.740 0.009 0.000 0.252 50 N C -1.785 173.703 175.510 -0.038 0.000 1.118 50 N CA -1.889 51.143 53.050 -0.030 0.000 0.945 50 N CB 1.410 39.879 38.487 -0.031 0.000 1.147 50 N HN -0.161 nan 8.380 nan 0.000 0.495 51 P HA -0.017 nan 4.420 nan 0.000 0.228 51 P C -0.295 176.978 177.300 -0.044 0.000 1.151 51 P CA 1.056 64.126 63.100 -0.050 0.000 0.770 51 P CB 0.415 32.092 31.700 -0.039 0.000 0.786 52 D N -1.350 119.036 120.400 -0.023 0.000 2.395 52 D HA 0.058 4.704 4.640 0.009 0.000 0.213 52 D C 0.024 176.336 176.300 0.019 0.000 1.110 52 D CA -0.034 53.965 54.000 -0.002 0.000 0.835 52 D CB -0.076 40.724 40.800 0.000 0.000 0.965 52 D HN 0.091 nan 8.370 nan 0.000 0.505 53 D N 0.279 120.676 120.400 -0.005 0.000 2.472 53 D HA 0.049 4.694 4.640 0.009 0.000 0.237 53 D C -0.619 175.704 176.300 0.039 0.000 1.141 53 D CA 0.584 54.577 54.000 -0.011 0.000 0.875 53 D CB 0.434 41.193 40.800 -0.069 0.000 1.192 53 D HN -0.022 nan 8.370 nan 0.000 0.450 54 F N 1.431 121.334 119.950 -0.079 0.000 3.020 54 F HA 0.117 4.649 4.527 0.009 0.000 0.389 54 F C -0.700 175.051 175.800 -0.080 0.000 1.265 54 F CA -0.359 57.586 58.000 -0.092 0.000 1.195 54 F CB 0.739 39.693 39.000 -0.076 0.000 2.250 54 F HN 0.042 nan 8.300 nan 0.000 0.627 55 T N 2.674 117.165 114.554 -0.105 0.000 2.749 55 T HA 0.268 4.624 4.350 0.009 0.000 0.287 55 T C -0.243 174.384 174.700 -0.122 0.000 0.970 55 T CA -0.633 61.423 62.100 -0.073 0.000 0.980 55 T CB 0.954 69.758 68.868 -0.106 0.000 0.924 55 T HN 0.422 nan 8.240 nan 0.000 0.456 56 E N 3.420 123.598 120.200 -0.036 0.000 2.331 56 E HA 0.388 4.744 4.350 0.009 0.000 0.272 56 E C -0.479 176.061 176.600 -0.099 0.000 1.036 56 E CA -0.771 55.601 56.400 -0.047 0.000 0.864 56 E CB 0.912 30.628 29.700 0.026 0.000 1.035 56 E HN 0.328 nan 8.360 nan 0.000 0.408 57 I N 2.164 122.654 120.570 -0.134 0.000 2.404 57 I HA 0.090 4.266 4.170 0.009 0.000 0.293 57 I C 0.028 176.072 176.117 -0.121 0.000 0.992 57 I CA -0.593 60.607 61.300 -0.167 0.000 1.149 57 I CB 1.029 38.858 38.000 -0.284 0.000 1.315 57 I HN 0.601 nan 8.210 nan 0.000 0.446 58 D N 3.552 123.889 120.400 -0.105 0.000 2.931 58 D HA -0.212 4.434 4.640 0.009 0.000 0.228 58 D C 0.812 177.073 176.300 -0.064 0.000 1.180 58 D CA 1.394 55.345 54.000 -0.080 0.000 0.784 58 D CB -0.798 39.951 40.800 -0.085 0.000 1.093 58 D HN 0.738 nan 8.370 nan 0.000 0.421 59 S N -3.044 112.623 115.700 -0.055 0.000 3.270 59 S HA -0.275 4.200 4.470 0.009 0.000 0.293 59 S C 0.636 175.201 174.600 -0.059 0.000 1.278 59 S CA 0.916 59.090 58.200 -0.044 0.000 1.038 59 S CB -1.494 61.681 63.200 -0.043 0.000 1.218 59 S HN 0.530 nan 8.310 nan 0.000 0.659 60 L N 0.967 122.159 121.223 -0.052 0.000 2.350 60 L HA 0.313 4.658 4.340 0.009 0.000 0.275 60 L C -1.001 175.903 176.870 0.058 0.000 1.099 60 L CA -2.104 52.710 54.840 -0.043 0.000 0.808 60 L CB 0.278 42.379 42.059 0.070 0.000 1.149 60 L HN -0.104 nan 8.230 nan 0.000 0.442 61 P HA -0.049 nan 4.420 nan 0.000 0.217 61 P C 0.188 177.661 177.300 0.289 0.000 1.151 61 P CA 1.088 64.293 63.100 0.175 0.000 0.828 61 P CB 0.239 32.041 31.700 0.169 0.000 0.788 62 N N -0.134 118.801 118.700 0.392 0.000 2.458 62 N HA 0.213 4.958 4.740 0.009 0.000 0.274 62 N C -0.386 175.349 175.510 0.375 0.000 1.242 62 N CA 0.058 53.398 53.050 0.484 0.000 0.904 62 N CB 0.380 39.217 38.487 0.584 0.000 1.206 62 N HN 0.230 nan 8.380 nan 0.000 0.510 63 I N 0.148 120.830 120.570 0.188 0.000 2.563 63 I HA 0.295 4.470 4.170 0.009 0.000 0.276 63 I C -0.660 175.387 176.117 -0.115 0.000 1.074 63 I CA -0.360 60.942 61.300 0.002 0.000 1.124 63 I CB 0.776 38.660 38.000 -0.194 0.000 1.225 63 I HN -0.120 nan 8.210 nan 0.000 0.482 64 N N 4.688 123.300 118.700 -0.145 0.000 2.238 64 N HA 0.420 5.166 4.740 0.009 0.000 0.302 64 N C -0.723 174.560 175.510 -0.378 0.000 1.072 64 N CA -0.866 51.975 53.050 -0.349 0.000 0.792 64 N CB 3.051 41.153 38.487 -0.643 0.000 1.425 64 N HN 0.413 nan 8.380 nan 0.000 0.478 65 R N 2.113 122.380 120.500 -0.389 0.000 2.248 65 R HA 0.387 4.732 4.340 0.009 0.000 0.328 65 R C -0.542 175.517 176.300 -0.402 0.000 1.067 65 R CA 0.107 56.029 56.100 -0.298 0.000 0.924 65 R CB 0.256 30.411 30.300 -0.242 0.000 1.013 65 R HN 0.477 nan 8.270 nan 0.000 0.454 66 I N 2.503 122.855 120.570 -0.364 0.000 2.433 66 I HA 0.340 4.516 4.170 0.009 0.000 0.292 66 I C 0.788 176.790 176.117 -0.191 0.000 1.001 66 I CA -0.792 60.277 61.300 -0.385 0.000 1.119 66 I CB 2.148 39.853 38.000 -0.492 0.000 1.289 66 I HN 0.593 nan 8.210 nan 0.000 0.438 67 G N 3.624 112.345 108.800 -0.132 0.000 2.451 67 G HA2 0.403 4.368 3.960 0.009 0.000 0.303 67 G HA3 0.403 4.368 3.960 0.009 0.000 0.303 67 G C 0.857 175.661 174.900 -0.161 0.000 1.166 67 G CA -0.498 44.535 45.100 -0.111 0.000 0.884 67 G HN 0.438 nan 8.290 nan 0.000 0.514 68 V N 1.275 121.062 119.914 -0.212 0.000 2.469 68 V HA -0.196 3.930 4.120 0.009 0.000 0.251 68 V C 2.329 178.118 176.094 -0.508 0.000 1.064 68 V CA 1.789 63.838 62.300 -0.418 0.000 1.066 68 V CB -0.369 31.276 31.823 -0.298 0.000 0.667 68 V HN 0.657 nan 8.190 nan 0.000 0.461 69 N N -0.064 118.487 118.700 -0.248 0.000 2.457 69 N HA -0.053 4.693 4.740 0.009 0.000 0.180 69 N C 1.736 177.176 175.510 -0.117 0.000 1.050 69 N CA 0.582 53.529 53.050 -0.171 0.000 0.906 69 N CB -0.183 38.263 38.487 -0.068 0.000 0.968 69 N HN 0.348 nan 8.380 nan 0.000 0.445 70 R N 0.373 120.819 120.500 -0.090 0.000 2.290 70 R HA 0.254 4.600 4.340 0.009 0.000 0.197 70 R C 1.986 178.338 176.300 0.087 0.000 0.913 70 R CA -0.160 55.967 56.100 0.044 0.000 1.040 70 R CB -0.358 30.041 30.300 0.165 0.000 0.992 70 R HN 0.259 nan 8.270 nan 0.000 0.500 71 L N 0.602 121.774 121.223 -0.084 0.000 2.093 71 L HA -0.123 4.222 4.340 0.009 0.000 0.208 71 L C 2.457 179.558 176.870 0.386 0.000 1.085 71 L CA 1.366 56.250 54.840 0.074 0.000 0.755 71 L CB -0.289 41.626 42.059 -0.241 0.000 0.904 71 L HN 0.150 nan 8.230 nan 0.000 0.435 72 K N -0.080 120.570 120.400 0.417 0.000 2.097 72 K HA -0.186 4.139 4.320 0.009 0.000 0.205 72 K C 1.496 178.347 176.600 0.418 0.000 1.050 72 K CA 1.401 58.046 56.287 0.596 0.000 0.938 72 K CB 0.120 32.818 32.500 0.330 0.000 0.718 72 K HN 0.209 nan 8.250 nan 0.000 0.442 73 D N -0.412 120.155 120.400 0.278 0.000 2.178 73 D HA -0.152 4.494 4.640 0.009 0.000 0.202 73 D C 1.539 177.985 176.300 0.244 0.000 0.974 73 D CA 0.841 54.968 54.000 0.211 0.000 0.841 73 D CB -0.102 40.780 40.800 0.136 0.000 0.953 73 D HN 0.255 nan 8.370 nan 0.000 0.478 74 Y N 0.763 121.174 120.300 0.184 0.000 2.243 74 Y HA 0.037 4.593 4.550 0.009 0.000 0.293 74 Y C 2.011 177.998 175.900 0.145 0.000 1.124 74 Y CA 1.057 59.278 58.100 0.202 0.000 1.159 74 Y CB -0.125 38.522 38.460 0.313 0.000 1.008 74 Y HN -0.103 nan 8.280 nan 0.000 0.527 75 L N -0.333 120.960 121.223 0.118 0.000 2.209 75 L HA -0.076 4.270 4.340 0.009 0.000 0.207 75 L C 2.387 179.127 176.870 -0.217 0.000 1.094 75 L CA 0.853 55.580 54.840 -0.190 0.000 0.790 75 L CB -0.397 41.385 42.059 -0.462 0.000 0.932 75 L HN 0.061 nan 8.230 nan 0.000 0.447 76 K N 0.794 121.231 120.400 0.063 0.000 2.020 76 K HA -0.185 4.141 4.320 0.009 0.000 0.212 76 K C -0.573 176.048 176.600 0.034 0.000 1.050 76 K CA 1.941 58.330 56.287 0.169 0.000 0.929 76 K CB -0.695 31.955 32.500 0.249 0.000 0.714 76 K HN 0.197 nan 8.250 nan 0.000 0.443 77 P HA -0.103 nan 4.420 nan 0.000 0.224 77 P C 1.289 178.527 177.300 -0.104 0.000 1.157 77 P CA 1.090 64.162 63.100 -0.047 0.000 0.799 77 P CB 0.066 31.735 31.700 -0.052 0.000 0.809 78 L N -0.488 120.630 121.223 -0.175 0.000 1.994 78 L HA -0.113 4.233 4.340 0.009 0.000 0.208 78 L C 2.654 179.427 176.870 -0.160 0.000 1.071 78 L CA 1.328 56.039 54.840 -0.216 0.000 0.745 78 L CB -1.184 40.697 42.059 -0.298 0.000 0.892 78 L HN -0.176 nan 8.230 nan 0.000 0.431 79 V N 0.135 119.949 119.914 -0.166 0.000 2.594 79 V HA -0.253 3.872 4.120 0.009 0.000 0.253 79 V C 2.726 178.794 176.094 -0.043 0.000 1.069 79 V CA 1.514 63.745 62.300 -0.116 0.000 1.082 79 V CB -0.733 30.995 31.823 -0.158 0.000 0.680 79 V HN 0.468 nan 8.190 nan 0.000 0.469 80 A N -0.053 122.748 122.820 -0.030 0.000 1.908 80 A HA -0.235 4.091 4.320 0.009 0.000 0.218 80 A C 2.142 179.714 177.584 -0.019 0.000 1.181 80 A CA 1.766 53.799 52.037 -0.006 0.000 0.627 80 A CB -0.350 18.649 19.000 -0.003 0.000 0.818 80 A HN 0.558 nan 8.150 nan 0.000 0.445 81 K N -1.440 118.932 120.400 -0.046 0.000 2.458 81 K HA 0.257 4.583 4.320 0.009 0.000 0.194 81 K C 0.813 177.390 176.600 -0.039 0.000 1.024 81 K CA 0.463 56.723 56.287 -0.045 0.000 1.108 81 K CB 0.031 32.486 32.500 -0.075 0.000 0.846 81 K HN 0.688 nan 8.250 nan 0.000 0.518 82 G N 1.769 110.547 108.800 -0.037 0.000 2.148 82 G HA2 -0.212 3.754 3.960 0.009 0.000 0.203 82 G HA3 -0.212 3.754 3.960 0.009 0.000 0.203 82 G C -0.202 174.672 174.900 -0.043 0.000 0.993 82 G CA -0.479 44.604 45.100 -0.029 0.000 0.661 82 G HN 0.224 nan 8.290 nan 0.000 0.518 83 L N 0.813 121.995 121.223 -0.067 0.000 2.499 83 L HA 0.568 4.914 4.340 0.009 0.000 0.273 83 L C 1.426 178.268 176.870 -0.047 0.000 1.195 83 L CA 0.265 55.062 54.840 -0.071 0.000 0.882 83 L CB 0.459 42.456 42.059 -0.103 0.000 1.133 83 L HN 0.131 nan 8.230 nan 0.000 0.483 84 R N 2.185 122.663 120.500 -0.036 0.000 2.344 84 R HA 0.306 4.652 4.340 0.009 0.000 0.209 84 R C -0.037 176.267 176.300 0.006 0.000 0.886 84 R CA 0.336 56.420 56.100 -0.026 0.000 1.040 84 R CB 0.136 30.404 30.300 -0.053 0.000 1.114 84 R HN 0.676 nan 8.270 nan 0.000 0.547 85 S N 0.043 115.751 115.700 0.013 0.000 2.537 85 S HA 0.529 5.005 4.470 0.009 0.000 0.271 85 S C -1.151 173.476 174.600 0.045 0.000 1.148 85 S CA -0.624 57.611 58.200 0.057 0.000 0.868 85 S CB 1.614 64.852 63.200 0.063 0.000 1.115 85 S HN -0.028 nan 8.310 nan 0.000 0.461 86 V N 2.026 121.962 119.914 0.036 0.000 2.914 86 V HA 0.802 4.927 4.120 0.009 0.000 0.314 86 V C -0.654 175.403 176.094 -0.062 0.000 1.084 86 V CA -0.903 61.400 62.300 0.004 0.000 0.963 86 V CB 1.668 33.502 31.823 0.018 0.000 1.025 86 V HN 0.961 nan 8.190 nan 0.000 0.432 87 I N 3.360 123.858 120.570 -0.121 0.000 2.411 87 I HA 0.521 4.696 4.170 0.009 0.000 0.284 87 I C -0.953 174.984 176.117 -0.300 0.000 1.012 87 I CA -0.740 60.436 61.300 -0.206 0.000 1.119 87 I CB 1.077 38.958 38.000 -0.198 0.000 1.261 87 I HN 0.675 nan 8.210 nan 0.000 0.448 88 L N 7.648 128.657 121.223 -0.358 0.000 2.305 88 L HA 0.438 4.784 4.340 0.009 0.000 0.281 88 L C -1.095 175.456 176.870 -0.532 0.000 1.085 88 L CA -0.334 54.309 54.840 -0.328 0.000 0.813 88 L CB 0.732 42.643 42.059 -0.246 0.000 1.157 88 L HN 0.478 nan 8.230 nan 0.000 0.436 89 F N 0.521 120.370 119.950 -0.168 0.000 2.507 89 F HA 0.559 5.091 4.527 0.009 0.000 0.325 89 F C 0.815 176.592 175.800 -0.037 0.000 1.116 89 F CA -0.690 57.266 58.000 -0.074 0.000 0.930 89 F CB 1.864 40.796 39.000 -0.114 0.000 1.146 89 F HN 0.409 nan 8.300 nan 0.000 0.447 90 G N 1.194 110.108 108.800 0.189 0.000 2.377 90 G HA2 0.535 4.500 3.960 0.009 0.000 0.299 90 G HA3 0.535 4.500 3.960 0.009 0.000 0.299 90 G C -1.166 173.719 174.900 -0.025 0.000 1.150 90 G CA -0.562 44.611 45.100 0.122 0.000 0.847 90 G HN 0.497 nan 8.290 nan 0.000 0.501 91 V N 3.808 123.705 119.914 -0.028 0.000 2.383 91 V HA 0.248 4.373 4.120 0.009 0.000 0.261 91 V C -2.186 173.863 176.094 -0.075 0.000 0.987 91 V CA -1.453 60.786 62.300 -0.101 0.000 0.853 91 V CB 1.249 33.017 31.823 -0.092 0.000 1.095 91 V HN 0.684 nan 8.190 nan 0.000 0.461 92 P HA 0.204 nan 4.420 nan 0.000 0.269 92 P C 0.530 177.805 177.300 -0.040 0.000 1.263 92 P CA 0.235 63.330 63.100 -0.007 0.000 0.813 92 P CB 1.342 33.080 31.700 0.064 0.000 0.868 93 L N 3.096 124.296 121.223 -0.038 0.000 2.529 93 L HA 0.183 4.528 4.340 0.009 0.000 0.223 93 L C 1.294 178.146 176.870 -0.030 0.000 1.113 93 L CA -0.158 54.654 54.840 -0.047 0.000 0.861 93 L CB -0.053 41.974 42.059 -0.055 0.000 1.012 93 L HN 0.283 nan 8.230 nan 0.000 0.461 94 I N 1.590 122.152 120.570 -0.014 0.000 2.618 94 I HA 0.053 4.229 4.170 0.009 0.000 0.284 94 I C -1.834 174.279 176.117 -0.006 0.000 1.146 94 I CA -1.667 59.629 61.300 -0.008 0.000 1.425 94 I CB 0.305 38.306 38.000 0.001 0.000 1.383 94 I HN -0.177 nan 8.210 nan 0.000 0.562 95 P HA 0.075 nan 4.420 nan 0.000 0.269 95 P C 0.784 178.084 177.300 -0.001 0.000 1.215 95 P CA 0.259 63.355 63.100 -0.008 0.000 0.780 95 P CB 0.608 32.302 31.700 -0.009 0.000 0.898 96 G N 0.920 109.719 108.800 -0.000 0.000 2.189 96 G HA2 -0.308 3.657 3.960 0.009 0.000 0.267 96 G HA3 -0.308 3.657 3.960 0.009 0.000 0.267 96 G C 1.070 175.976 174.900 0.010 0.000 0.975 96 G CA 0.867 45.969 45.100 0.004 0.000 0.644 96 G HN 0.512 nan 8.290 nan 0.000 0.537 97 T N 0.419 114.981 114.554 0.014 0.000 2.851 97 T HA 0.119 4.474 4.350 0.009 0.000 0.262 97 T C 1.324 176.046 174.700 0.038 0.000 1.043 97 T CA 1.267 63.385 62.100 0.030 0.000 1.140 97 T CB 0.057 68.949 68.868 0.041 0.000 0.872 97 T HN 0.507 nan 8.240 nan 0.000 0.446 98 K N 2.649 123.063 120.400 0.024 0.000 2.270 98 K HA 0.351 4.676 4.320 0.009 0.000 0.276 98 K C -0.637 175.965 176.600 0.004 0.000 1.023 98 K CA -0.313 55.985 56.287 0.018 0.000 0.955 98 K CB 0.666 33.157 32.500 -0.016 0.000 0.975 98 K HN 0.356 nan 8.250 nan 0.000 0.471 99 D N 1.241 121.641 120.400 -0.001 0.000 2.643 99 D HA 0.203 4.848 4.640 0.009 0.000 0.283 99 D C -2.628 173.672 176.300 -0.000 0.000 1.242 99 D CA -2.005 51.998 54.000 0.004 0.000 0.863 99 D CB 0.996 41.803 40.800 0.013 0.000 1.382 99 D HN 0.033 nan 8.370 nan 0.000 0.444 100 P HA 0.041 nan 4.420 nan 0.000 0.234 100 P C 0.992 178.360 177.300 0.112 0.000 1.167 100 P CA 0.742 63.917 63.100 0.125 0.000 0.763 100 P CB 0.203 31.983 31.700 0.133 0.000 0.835 101 V N -5.974 113.967 119.914 0.044 0.000 3.276 101 V HA 0.585 4.710 4.120 0.009 0.000 0.319 101 V C 1.081 177.176 176.094 0.001 0.000 1.427 101 V CA 0.140 62.455 62.300 0.025 0.000 1.102 101 V CB -0.756 31.067 31.823 0.001 0.000 1.020 101 V HN 0.203 nan 8.190 nan 0.000 0.456 102 G N 1.093 109.896 108.800 0.005 0.000 2.273 102 G HA2 -0.315 3.650 3.960 0.009 0.000 0.280 102 G HA3 -0.315 3.650 3.960 0.009 0.000 0.280 102 G C 0.543 175.417 174.900 -0.043 0.000 1.047 102 G CA 0.874 45.983 45.100 0.015 0.000 0.869 102 G HN 0.582 nan 8.290 nan 0.000 0.502 103 T N 0.221 114.756 114.554 -0.032 0.000 2.737 103 T HA -0.071 4.284 4.350 0.009 0.000 0.269 103 T C 2.721 177.370 174.700 -0.086 0.000 1.040 103 T CA 2.292 64.359 62.100 -0.055 0.000 1.142 103 T CB -0.217 68.635 68.868 -0.026 0.000 0.861 103 T HN 1.303 nan 8.240 nan 0.000 0.456 104 A N 0.968 123.757 122.820 -0.051 0.000 2.168 104 A HA 0.367 4.693 4.320 0.009 0.000 0.215 104 A C 2.573 179.971 177.584 -0.310 0.000 1.152 104 A CA 1.341 53.347 52.037 -0.052 0.000 0.716 104 A CB -0.830 18.237 19.000 0.111 0.000 0.794 104 A HN 0.496 nan 8.150 nan 0.000 0.465 105 A N 1.356 123.795 122.820 -0.636 0.000 1.903 105 A HA -0.214 4.112 4.320 0.009 0.000 0.219 105 A C 1.342 178.608 177.584 -0.531 0.000 1.191 105 A CA 1.934 53.249 52.037 -1.203 0.000 0.638 105 A CB -0.529 17.998 19.000 -0.789 0.000 0.823 105 A HN 0.618 nan 8.150 nan 0.000 0.451 106 D N -0.770 119.441 120.400 -0.315 0.000 2.525 106 D HA 0.204 4.850 4.640 0.009 0.000 0.229 106 D C -0.334 175.928 176.300 -0.065 0.000 1.202 106 D CA -0.372 53.532 54.000 -0.161 0.000 0.828 106 D CB -0.451 40.207 40.800 -0.236 0.000 1.008 106 D HN 0.232 nan 8.370 nan 0.000 0.493 107 D N 1.595 121.960 120.400 -0.058 0.000 2.451 107 D HA 0.007 4.652 4.640 0.009 0.000 0.254 107 D C -1.355 174.957 176.300 0.020 0.000 1.204 107 D CA -1.639 52.352 54.000 -0.014 0.000 0.896 107 D CB 1.421 42.222 40.800 0.002 0.000 1.136 107 D HN -0.034 nan 8.370 nan 0.000 0.499 108 P HA -0.038 nan 4.420 nan 0.000 0.225 108 P C 0.387 177.705 177.300 0.031 0.000 1.148 108 P CA 0.838 63.955 63.100 0.028 0.000 0.779 108 P CB 0.258 31.968 31.700 0.017 0.000 0.780 109 A N -0.883 121.954 122.820 0.028 0.000 2.308 109 A HA 0.432 4.758 4.320 0.009 0.000 0.217 109 A C 1.289 178.895 177.584 0.037 0.000 1.216 109 A CA 0.112 52.167 52.037 0.030 0.000 0.864 109 A CB -0.704 18.310 19.000 0.023 0.000 0.902 109 A HN 0.242 nan 8.150 nan 0.000 0.499 110 G N 0.074 108.903 108.800 0.047 0.000 2.572 110 G HA2 0.420 4.385 3.960 0.009 0.000 0.261 110 G HA3 0.420 4.385 3.960 0.009 0.000 0.261 110 G C -1.041 173.897 174.900 0.062 0.000 1.197 110 G CA -0.851 44.291 45.100 0.070 0.000 0.870 110 G HN 0.076 nan 8.290 nan 0.000 0.548 111 P HA -0.091 nan 4.420 nan 0.000 0.217 111 P C 1.994 179.305 177.300 0.017 0.000 1.151 111 P CA 0.581 63.703 63.100 0.036 0.000 0.828 111 P CB 0.134 31.856 31.700 0.037 0.000 0.788 112 V N 0.570 120.496 119.914 0.020 0.000 2.237 112 V HA -0.219 3.906 4.120 0.009 0.000 0.245 112 V C 2.700 178.729 176.094 -0.109 0.000 1.046 112 V CA 1.765 63.999 62.300 -0.109 0.000 1.007 112 V CB -1.142 30.509 31.823 -0.285 0.000 0.638 112 V HN -0.031 nan 8.190 nan 0.000 0.445 113 I N -0.524 120.029 120.570 -0.028 0.000 2.493 113 I HA -0.185 3.991 4.170 0.009 0.000 0.254 113 I C 2.651 178.783 176.117 0.024 0.000 1.160 113 I CA 0.925 62.226 61.300 0.002 0.000 1.445 113 I CB -0.315 37.722 38.000 0.062 0.000 1.086 113 I HN 0.306 nan 8.210 nan 0.000 0.433 114 Q N 0.422 120.244 119.800 0.036 0.000 2.079 114 Q HA -0.115 4.231 4.340 0.009 0.000 0.200 114 Q C 2.393 178.452 176.000 0.100 0.000 0.974 114 Q CA 1.802 57.643 55.803 0.062 0.000 0.840 114 Q CB -0.795 27.968 28.738 0.042 0.000 0.898 114 Q HN 0.573 nan 8.270 nan 0.000 0.430 115 G N 0.919 109.755 108.800 0.060 0.000 2.418 115 G HA2 -0.207 3.759 3.960 0.009 0.000 0.217 115 G HA3 -0.207 3.759 3.960 0.009 0.000 0.217 115 G C 1.603 176.592 174.900 0.148 0.000 1.158 115 G CA 0.643 45.807 45.100 0.108 0.000 0.771 115 G HN 0.306 nan 8.290 nan 0.000 0.545 116 I N 0.703 121.298 120.570 0.042 0.000 2.163 116 I HA -0.217 3.959 4.170 0.009 0.000 0.243 116 I C 2.754 178.912 176.117 0.067 0.000 1.085 116 I CA 1.395 62.705 61.300 0.016 0.000 1.347 116 I CB -0.141 37.820 38.000 -0.064 0.000 1.044 116 I HN 0.126 nan 8.210 nan 0.000 0.408 117 K N 0.287 120.741 120.400 0.090 0.000 2.097 117 K HA -0.168 4.157 4.320 0.009 0.000 0.205 117 K C 2.157 178.859 176.600 0.170 0.000 1.050 117 K CA 1.356 57.701 56.287 0.096 0.000 0.938 117 K CB -0.587 31.966 32.500 0.088 0.000 0.718 117 K HN 0.236 nan 8.250 nan 0.000 0.442 118 F N 2.438 122.460 119.950 0.121 0.000 2.069 118 F HA -0.188 4.344 4.527 0.009 0.000 0.298 118 F C 2.102 178.075 175.800 0.289 0.000 1.113 118 F CA 1.381 59.519 58.000 0.230 0.000 1.214 118 F CB -0.282 38.808 39.000 0.150 0.000 0.978 118 F HN -0.170 nan 8.300 nan 0.000 0.474 119 I N 0.169 120.905 120.570 0.277 0.000 2.252 119 I HA -0.261 3.914 4.170 0.009 0.000 0.245 119 I C 2.353 178.543 176.117 0.122 0.000 1.102 119 I CA 0.852 62.299 61.300 0.245 0.000 1.385 119 I CB -0.471 37.714 38.000 0.309 0.000 1.064 119 I HN 0.052 nan 8.210 nan 0.000 0.414 120 R N 0.523 121.064 120.500 0.067 0.000 2.193 120 R HA -0.175 4.171 4.340 0.009 0.000 0.229 120 R C 1.938 178.208 176.300 -0.049 0.000 1.110 120 R CA 1.117 57.229 56.100 0.021 0.000 0.988 120 R CB -0.547 29.741 30.300 -0.019 0.000 0.871 120 R HN 0.540 nan 8.270 nan 0.000 0.458 121 E N -0.686 119.440 120.200 -0.123 0.000 2.042 121 E HA -0.088 4.268 4.350 0.009 0.000 0.189 121 E C 1.087 177.413 176.600 -0.456 0.000 0.974 121 E CA 0.655 56.879 56.400 -0.293 0.000 0.806 121 E CB 0.057 29.538 29.700 -0.364 0.000 0.769 121 E HN 0.289 nan 8.360 nan 0.000 0.451 122 Y N -1.559 118.423 120.300 -0.530 0.000 2.517 122 Y HA 0.151 4.706 4.550 0.009 0.000 0.281 122 Y C 0.138 175.460 175.900 -0.963 0.000 1.125 122 Y CA 0.332 57.935 58.100 -0.828 0.000 1.283 122 Y CB 0.673 38.345 38.460 -1.313 0.000 1.042 122 Y HN -0.043 nan 8.280 nan 0.000 0.547 123 F N 0.061 119.996 119.950 -0.025 0.000 2.708 123 F HA 0.312 4.845 4.527 0.010 0.000 0.344 123 F C -2.075 173.734 175.800 0.015 0.000 1.447 123 F CA -1.819 56.187 58.000 0.011 0.000 1.140 123 F CB 1.015 40.039 39.000 0.041 0.000 1.657 123 F HN -0.169 nan 8.300 nan 0.000 0.598 124 P HA -0.125 nan 4.420 nan 0.000 0.228 124 P C 0.859 178.223 177.300 0.106 0.000 1.151 124 P CA 1.325 64.475 63.100 0.082 0.000 0.770 124 P CB 0.437 32.149 31.700 0.021 0.000 0.786 125 E N -0.939 119.329 120.200 0.114 0.000 2.452 125 E HA 0.065 4.421 4.350 0.009 0.000 0.197 125 E C 0.630 177.274 176.600 0.073 0.000 1.022 125 E CA -0.306 56.141 56.400 0.078 0.000 0.890 125 E CB -0.019 29.721 29.700 0.067 0.000 0.918 125 E HN 0.213 nan 8.360 nan 0.000 0.496 126 L N 1.417 122.708 121.223 0.114 0.000 2.416 126 L HA 0.010 4.356 4.340 0.009 0.000 0.272 126 L C -0.432 176.486 176.870 0.080 0.000 1.161 126 L CA 0.007 54.902 54.840 0.091 0.000 0.845 126 L CB 0.063 42.182 42.059 0.101 0.000 1.119 126 L HN -0.047 nan 8.230 nan 0.000 0.464 127 Y N 5.509 125.752 120.300 -0.096 0.000 2.383 127 Y HA 0.472 5.027 4.550 0.010 0.000 0.344 127 Y C -0.185 175.714 175.900 -0.001 0.000 0.986 127 Y CA -0.417 57.568 58.100 -0.192 0.000 1.175 127 Y CB 0.430 38.746 38.460 -0.240 0.000 1.152 127 Y HN 0.449 nan 8.280 nan 0.000 0.511 128 I N 8.174 128.661 120.570 -0.139 0.000 2.321 128 I HA 0.303 4.478 4.170 0.009 0.000 0.291 128 I C -0.596 175.377 176.117 -0.239 0.000 0.998 128 I CA -0.384 60.860 61.300 -0.093 0.000 1.227 128 I CB 0.928 38.916 38.000 -0.021 0.000 1.368 128 I HN 0.457 nan 8.210 nan 0.000 0.466 129 I N 5.747 126.226 120.570 -0.153 0.000 2.354 129 I HA 0.357 4.532 4.170 0.009 0.000 0.292 129 I C -0.568 175.449 176.117 -0.166 0.000 0.989 129 I CA -0.420 60.809 61.300 -0.118 0.000 1.188 129 I CB 1.422 39.386 38.000 -0.059 0.000 1.342 129 I HN 0.543 nan 8.210 nan 0.000 0.457 130 C N 3.906 123.117 119.300 -0.148 0.000 2.351 130 C HA 0.286 4.752 4.460 0.009 0.000 0.326 130 C C 0.271 175.197 174.990 -0.107 0.000 1.272 130 C CA -0.702 58.178 59.018 -0.229 0.000 1.650 130 C CB 0.815 28.323 27.740 -0.386 0.000 2.257 130 C HN 0.701 nan 8.230 nan 0.000 0.505 131 D N 1.346 121.593 120.400 -0.256 0.000 2.488 131 D HA 0.267 4.913 4.640 0.009 0.000 0.238 131 D C -0.576 175.805 176.300 0.133 0.000 1.138 131 D CA 0.503 54.439 54.000 -0.108 0.000 0.873 131 D CB 0.696 41.249 40.800 -0.411 0.000 1.183 131 D HN 0.332 nan 8.370 nan 0.000 0.458 132 V N 4.761 124.779 119.914 0.174 0.000 2.376 132 V HA 0.443 4.569 4.120 0.009 0.000 0.287 132 V C -0.189 175.970 176.094 0.107 0.000 1.015 132 V CA -0.576 61.831 62.300 0.179 0.000 0.834 132 V CB 0.846 32.736 31.823 0.111 0.000 1.001 132 V HN 0.831 nan 8.190 nan 0.000 0.428 133 C N 4.181 123.568 119.300 0.144 0.000 3.259 133 C HA 0.505 4.970 4.460 0.009 0.000 0.344 133 C C 0.545 175.652 174.990 0.194 0.000 1.401 133 C CA -0.354 58.734 59.018 0.117 0.000 1.219 133 C CB 1.554 29.355 27.740 0.102 0.000 1.521 133 C HN 0.830 nan 8.230 nan 0.000 0.455 134 L N 1.831 123.147 121.223 0.155 0.000 2.701 134 L HA 0.128 4.473 4.340 0.009 0.000 0.238 134 L C 2.233 179.219 176.870 0.193 0.000 1.106 134 L CA 0.571 55.534 54.840 0.206 0.000 0.898 134 L CB -0.285 41.828 42.059 0.090 0.000 1.188 134 L HN 0.943 nan 8.230 nan 0.000 0.508 135 C N -0.677 118.703 119.300 0.134 0.000 2.413 135 C HA -0.129 4.337 4.460 0.009 0.000 0.277 135 C C 2.011 176.984 174.990 -0.030 0.000 1.265 135 C CA 0.389 59.444 59.018 0.062 0.000 1.752 135 C CB -1.076 26.716 27.740 0.086 0.000 1.998 135 C HN 0.494 nan 8.230 nan 0.000 0.489 136 E N -0.678 119.466 120.200 -0.094 0.000 2.516 136 E HA -0.006 4.350 4.350 0.009 0.000 0.199 136 E C 0.608 176.845 176.600 -0.605 0.000 1.069 136 E CA 0.793 56.951 56.400 -0.402 0.000 0.876 136 E CB -0.064 29.299 29.700 -0.561 0.000 0.843 136 E HN 0.944 nan 8.360 nan 0.000 0.530 137 Y N -1.315 118.970 120.300 -0.025 0.000 2.666 137 Y HA 0.089 4.644 4.550 0.009 0.000 0.260 137 Y C 0.582 176.425 175.900 -0.095 0.000 1.089 137 Y CA -0.466 57.610 58.100 -0.040 0.000 1.246 137 Y CB 0.764 39.217 38.460 -0.011 0.000 1.353 137 Y HN -0.094 nan 8.280 nan 0.000 0.558 138 T N -1.744 112.775 114.554 -0.058 0.000 2.909 138 T HA 0.221 4.577 4.350 0.009 0.000 0.286 138 T C 1.244 175.771 174.700 -0.287 0.000 1.002 138 T CA -0.034 61.903 62.100 -0.271 0.000 1.074 138 T CB 1.849 70.311 68.868 -0.677 0.000 0.984 138 T HN 0.205 nan 8.240 nan 0.000 0.495 139 S N 1.082 116.646 115.700 -0.227 0.000 2.447 139 S HA -0.185 4.291 4.470 0.009 0.000 0.233 139 S C 1.559 176.114 174.600 -0.075 0.000 1.006 139 S CA 1.142 59.280 58.200 -0.104 0.000 0.957 139 S CB -0.942 62.246 63.200 -0.019 0.000 0.773 139 S HN 1.032 nan 8.310 nan 0.000 0.507 140 H N -0.431 118.668 119.070 0.048 0.000 2.563 140 H HA 0.531 5.092 4.556 0.009 0.000 0.264 140 H C 1.553 176.890 175.328 0.016 0.000 0.957 140 H CA 0.066 56.156 56.048 0.070 0.000 1.173 140 H CB -0.691 29.161 29.762 0.150 0.000 1.420 140 H HN 0.401 nan 8.280 nan 0.000 0.551 141 G N 0.147 108.875 108.800 -0.120 0.000 2.148 141 G HA2 -0.301 3.665 3.960 0.009 0.000 0.254 141 G HA3 -0.301 3.665 3.960 0.009 0.000 0.254 141 G C -0.225 174.662 174.900 -0.022 0.000 0.981 141 G CA 0.304 45.353 45.100 -0.086 0.000 0.670 141 G HN 0.621 nan 8.290 nan 0.000 0.528 142 H N -1.215 118.076 119.070 0.367 0.000 2.488 142 H HA 0.352 4.914 4.556 0.009 0.000 0.347 142 H C 1.356 176.804 175.328 0.200 0.000 1.174 142 H CA 0.177 56.429 56.048 0.339 0.000 1.307 142 H CB 1.361 31.302 29.762 0.299 0.000 1.517 142 H HN 0.140 nan 8.280 nan 0.000 0.554 143 C N 1.772 121.214 119.300 0.237 0.000 2.456 143 C HA 0.134 4.599 4.460 0.009 0.000 0.279 143 C C 1.563 176.538 174.990 -0.025 0.000 1.427 143 C CA 0.637 59.702 59.018 0.078 0.000 1.778 143 C CB -0.803 26.995 27.740 0.096 0.000 1.842 143 C HN 0.758 nan 8.230 nan 0.000 0.531 144 G N -0.917 107.846 108.800 -0.062 0.000 3.015 144 G HA2 0.557 4.523 3.960 0.009 0.000 0.281 144 G HA3 0.557 4.523 3.960 0.009 0.000 0.281 144 G C -1.144 173.755 174.900 -0.001 0.000 1.386 144 G CA -0.194 44.850 45.100 -0.093 0.000 0.959 144 G HN -0.066 nan 8.290 nan 0.000 0.522 145 V N 0.594 120.463 119.914 -0.075 0.000 2.583 145 V HA 0.365 4.490 4.120 0.009 0.000 0.287 145 V C 0.198 176.161 176.094 -0.219 0.000 1.051 145 V CA -0.144 62.111 62.300 -0.076 0.000 1.010 145 V CB 0.854 32.617 31.823 -0.100 0.000 0.988 145 V HN 0.429 nan 8.190 nan 0.000 0.478 146 L N 4.002 125.089 121.223 -0.226 0.000 2.334 146 L HA 0.543 4.888 4.340 0.009 0.000 0.272 146 L C -0.474 176.262 176.870 -0.224 0.000 1.020 146 L CA -0.865 53.795 54.840 -0.300 0.000 0.812 146 L CB 1.214 43.050 42.059 -0.372 0.000 1.264 146 L HN 0.462 nan 8.230 nan 0.000 0.439 147 Y N 0.407 120.640 120.300 -0.112 0.000 2.385 147 Y HA -0.058 4.497 4.550 0.009 0.000 0.346 147 Y C 1.527 177.382 175.900 -0.074 0.000 1.270 147 Y CA -0.116 57.937 58.100 -0.077 0.000 1.472 147 Y CB 0.298 38.717 38.460 -0.068 0.000 1.354 147 Y HN 0.575 nan 8.280 nan 0.000 0.611 148 D N 0.220 120.711 120.400 0.152 0.000 2.265 148 D HA -0.158 4.487 4.640 0.009 0.000 0.208 148 D C 0.972 177.293 176.300 0.035 0.000 0.977 148 D CA 1.516 55.551 54.000 0.059 0.000 0.871 148 D CB -0.249 40.576 40.800 0.042 0.000 0.925 148 D HN 0.651 nan 8.370 nan 0.000 0.485 149 D N -0.699 119.728 120.400 0.046 0.000 2.328 149 D HA 0.102 4.748 4.640 0.009 0.000 0.226 149 D C 1.534 177.835 176.300 0.002 0.000 1.066 149 D CA 0.583 54.592 54.000 0.015 0.000 0.861 149 D CB -0.126 40.674 40.800 -0.000 0.000 0.912 149 D HN 0.201 nan 8.370 nan 0.000 0.521 150 G N 0.113 108.901 108.800 -0.019 0.000 2.179 150 G HA2 -0.287 3.679 3.960 0.009 0.000 0.260 150 G HA3 -0.287 3.679 3.960 0.009 0.000 0.260 150 G C 0.530 175.345 174.900 -0.140 0.000 0.977 150 G CA 0.687 45.728 45.100 -0.097 0.000 0.641 150 G HN 0.819 nan 8.290 nan 0.000 0.533 151 T N -0.955 113.581 114.554 -0.030 0.000 2.902 151 T HA 0.702 5.058 4.350 0.009 0.000 0.280 151 T C 0.763 175.421 174.700 -0.071 0.000 0.992 151 T CA -0.906 61.183 62.100 -0.017 0.000 1.015 151 T CB 1.618 70.540 68.868 0.090 0.000 1.044 151 T HN 0.386 nan 8.240 nan 0.000 0.520 152 I N 2.730 123.229 120.570 -0.118 0.000 2.496 152 I HA 0.108 4.284 4.170 0.009 0.000 0.285 152 I C 0.681 176.588 176.117 -0.350 0.000 1.080 152 I CA -0.296 60.851 61.300 -0.255 0.000 1.404 152 I CB 0.484 38.320 38.000 -0.273 0.000 1.403 152 I HN 0.728 nan 8.210 nan 0.000 0.539 153 N N 6.928 125.257 118.700 -0.618 0.000 2.469 153 N HA 0.088 4.834 4.740 0.009 0.000 0.239 153 N C 1.012 176.296 175.510 -0.376 0.000 1.053 153 N CA 0.015 52.546 53.050 -0.865 0.000 0.937 153 N CB 0.533 38.453 38.487 -0.945 0.000 1.163 153 N HN 0.516 nan 8.380 nan 0.000 0.509 154 R N 2.797 123.172 120.500 -0.210 0.000 2.097 154 R HA -0.216 4.130 4.340 0.009 0.000 0.236 154 R C 1.610 177.846 176.300 -0.106 0.000 1.135 154 R CA 2.251 58.282 56.100 -0.116 0.000 0.934 154 R CB -0.006 30.270 30.300 -0.040 0.000 0.846 154 R HN 0.766 nan 8.270 nan 0.000 0.431 155 E N -0.179 119.972 120.200 -0.082 0.000 2.106 155 E HA -0.254 4.102 4.350 0.009 0.000 0.192 155 E C 2.128 178.682 176.600 -0.077 0.000 0.984 155 E CA 1.199 57.565 56.400 -0.057 0.000 0.806 155 E CB -0.229 29.457 29.700 -0.023 0.000 0.750 155 E HN 0.250 nan 8.360 nan 0.000 0.458 156 R N 0.601 121.034 120.500 -0.112 0.000 2.092 156 R HA -0.023 4.323 4.340 0.009 0.000 0.231 156 R C 2.173 178.408 176.300 -0.109 0.000 1.119 156 R CA 1.662 57.697 56.100 -0.109 0.000 0.970 156 R CB -0.123 30.093 30.300 -0.141 0.000 0.864 156 R HN 0.115 nan 8.270 nan 0.000 0.440 157 S N 0.026 115.645 115.700 -0.135 0.000 2.345 157 S HA -0.123 4.353 4.470 0.009 0.000 0.220 157 S C 1.951 176.496 174.600 -0.092 0.000 1.031 157 S CA 1.348 59.477 58.200 -0.119 0.000 0.996 157 S CB -0.231 62.878 63.200 -0.152 0.000 0.882 157 S HN 0.417 nan 8.310 nan 0.000 0.445 158 V N 0.397 120.261 119.914 -0.084 0.000 2.626 158 V HA -0.067 4.058 4.120 0.009 0.000 0.252 158 V C 2.222 178.278 176.094 -0.062 0.000 1.067 158 V CA 2.007 64.267 62.300 -0.065 0.000 1.081 158 V CB -1.137 30.655 31.823 -0.052 0.000 0.686 158 V HN 0.477 nan 8.190 nan 0.000 0.468 159 S N 0.645 116.307 115.700 -0.063 0.000 2.368 159 S HA -0.256 4.220 4.470 0.009 0.000 0.225 159 S C 2.209 176.768 174.600 -0.068 0.000 1.030 159 S CA 1.946 60.111 58.200 -0.059 0.000 0.999 159 S CB -0.444 62.724 63.200 -0.053 0.000 0.844 159 S HN 0.669 nan 8.310 nan 0.000 0.459 160 R N 0.947 121.402 120.500 -0.075 0.000 2.062 160 R HA 0.171 4.517 4.340 0.009 0.000 0.231 160 R C 2.308 178.545 176.300 -0.105 0.000 1.136 160 R CA 1.669 57.717 56.100 -0.086 0.000 0.948 160 R CB -1.056 29.198 30.300 -0.078 0.000 0.845 160 R HN 0.493 nan 8.270 nan 0.000 0.430 161 L N -0.036 121.131 121.223 -0.092 0.000 2.013 161 L HA -0.192 4.154 4.340 0.009 0.000 0.212 161 L C 2.482 179.288 176.870 -0.106 0.000 1.073 161 L CA 1.613 56.395 54.840 -0.096 0.000 0.753 161 L CB -0.686 41.333 42.059 -0.067 0.000 0.890 161 L HN 0.362 nan 8.230 nan 0.000 0.432 162 A N -0.191 122.579 122.820 -0.084 0.000 1.902 162 A HA -0.198 4.128 4.320 0.009 0.000 0.217 162 A C 2.522 180.046 177.584 -0.100 0.000 1.181 162 A CA 1.808 53.799 52.037 -0.077 0.000 0.623 162 A CB -0.728 18.239 19.000 -0.056 0.000 0.818 162 A HN 0.434 nan 8.150 nan 0.000 0.443 163 A N -0.534 122.220 122.820 -0.110 0.000 1.877 163 A HA -0.023 4.302 4.320 0.009 0.000 0.216 163 A C 2.237 179.701 177.584 -0.200 0.000 1.186 163 A CA 1.840 53.800 52.037 -0.128 0.000 0.620 163 A CB -1.017 17.913 19.000 -0.116 0.000 0.822 163 A HN 0.412 nan 8.150 nan 0.000 0.443 164 V N -0.097 119.657 119.914 -0.267 0.000 2.287 164 V HA -0.285 3.840 4.120 0.009 0.000 0.248 164 V C 3.062 178.801 176.094 -0.592 0.000 1.053 164 V CA 2.095 64.103 62.300 -0.488 0.000 1.027 164 V CB -1.296 30.228 31.823 -0.497 0.000 0.646 164 V HN 0.632 nan 8.190 nan 0.000 0.447 165 A N -0.372 122.249 122.820 -0.331 0.000 1.902 165 A HA -0.156 4.170 4.320 0.009 0.000 0.217 165 A C 2.398 179.918 177.584 -0.106 0.000 1.181 165 A CA 2.032 53.963 52.037 -0.177 0.000 0.623 165 A CB -0.715 18.244 19.000 -0.068 0.000 0.818 165 A HN 0.328 nan 8.150 nan 0.000 0.443 166 V N 1.079 120.931 119.914 -0.103 0.000 2.332 166 V HA -0.277 3.849 4.120 0.009 0.000 0.248 166 V C 2.319 178.376 176.094 -0.061 0.000 1.055 166 V CA 2.193 64.456 62.300 -0.063 0.000 1.038 166 V CB -0.960 30.828 31.823 -0.058 0.000 0.651 166 V HN 0.557 nan 8.190 nan 0.000 0.450 167 N N -0.716 117.914 118.700 -0.117 0.000 2.166 167 N HA -0.151 4.595 4.740 0.009 0.000 0.186 167 N C 1.798 177.320 175.510 0.019 0.000 1.019 167 N CA 1.651 54.650 53.050 -0.085 0.000 0.856 167 N CB -0.430 37.970 38.487 -0.146 0.000 0.993 167 N HN 0.637 nan 8.380 nan 0.000 0.426 168 Y N 1.022 121.285 120.300 -0.062 0.000 2.181 168 Y HA -0.160 4.396 4.550 0.009 0.000 0.288 168 Y C 2.514 178.367 175.900 -0.077 0.000 1.146 168 Y CA 0.545 58.605 58.100 -0.067 0.000 1.164 168 Y CB -0.095 38.326 38.460 -0.065 0.000 0.982 168 Y HN 0.070 nan 8.280 nan 0.000 0.515 169 A N 0.603 123.474 122.820 0.086 0.000 1.902 169 A HA -0.225 4.100 4.320 0.009 0.000 0.217 169 A C 2.055 179.626 177.584 -0.022 0.000 1.181 169 A CA 1.814 53.854 52.037 0.004 0.000 0.623 169 A CB -0.538 18.460 19.000 -0.002 0.000 0.818 169 A HN 0.373 nan 8.150 nan 0.000 0.443 170 K N -0.395 120.001 120.400 -0.006 0.000 2.103 170 K HA -0.081 4.245 4.320 0.009 0.000 0.207 170 K C 2.120 178.711 176.600 -0.015 0.000 1.048 170 K CA 1.142 57.421 56.287 -0.014 0.000 0.930 170 K CB -0.287 32.207 32.500 -0.011 0.000 0.716 170 K HN 0.460 nan 8.250 nan 0.000 0.444 171 A N -0.130 122.692 122.820 0.003 0.000 2.066 171 A HA 0.063 4.388 4.320 0.009 0.000 0.218 171 A C 1.561 179.116 177.584 -0.047 0.000 1.157 171 A CA 1.483 53.518 52.037 -0.002 0.000 0.670 171 A CB -0.124 18.898 19.000 0.037 0.000 0.804 171 A HN 0.458 nan 8.150 nan 0.000 0.453 172 G N -2.883 105.865 108.800 -0.087 0.000 2.273 172 G HA2 0.259 4.225 3.960 0.009 0.000 0.162 172 G HA3 0.259 4.225 3.960 0.009 0.000 0.162 172 G C 0.346 175.058 174.900 -0.312 0.000 1.006 172 G CA 0.007 44.999 45.100 -0.179 0.000 0.704 172 G HN 1.373 nan 8.290 nan 0.000 0.487 173 A N 0.061 122.750 122.820 -0.218 0.000 2.540 173 A HA 0.537 4.862 4.320 0.009 0.000 0.239 173 A C 0.952 178.340 177.584 -0.327 0.000 1.061 173 A CA 1.225 53.110 52.037 -0.254 0.000 0.758 173 A CB 0.040 18.971 19.000 -0.116 0.000 0.991 173 A HN 0.570 nan 8.150 nan 0.000 0.502 174 H N 0.460 119.355 119.070 -0.292 0.000 2.482 174 H HA 0.148 4.710 4.556 0.009 0.000 0.286 174 H C 0.547 175.765 175.328 -0.183 0.000 1.017 174 H CA 1.328 57.179 56.048 -0.329 0.000 1.322 174 H CB 0.357 29.650 29.762 -0.782 0.000 1.426 174 H HN 0.646 nan 8.280 nan 0.000 0.546 175 C N 1.304 120.559 119.300 -0.076 0.000 2.609 175 C HA 0.630 5.095 4.460 0.009 0.000 0.313 175 C C -0.747 174.292 174.990 0.081 0.000 1.175 175 C CA -0.789 58.290 59.018 0.102 0.000 1.434 175 C CB 0.205 28.051 27.740 0.176 0.000 2.005 175 C HN 0.231 nan 8.230 nan 0.000 0.471 176 V N 3.423 123.418 119.914 0.136 0.000 2.513 176 V HA 0.939 5.064 4.120 0.009 0.000 0.299 176 V C 0.080 176.267 176.094 0.154 0.000 1.035 176 V CA -0.228 62.151 62.300 0.133 0.000 0.889 176 V CB 1.345 33.242 31.823 0.123 0.000 0.988 176 V HN 1.438 nan 8.190 nan 0.000 0.440 177 A N 5.296 128.214 122.820 0.163 0.000 2.709 177 A HA 0.809 5.135 4.320 0.009 0.000 0.332 177 A C -2.819 174.964 177.584 0.332 0.000 1.241 177 A CA -1.679 50.496 52.037 0.231 0.000 0.782 177 A CB 0.700 19.814 19.000 0.190 0.000 1.109 177 A HN 0.726 nan 8.150 nan 0.000 0.472 178 P HA 0.094 nan 4.420 nan 0.000 0.270 178 P C 0.741 178.144 177.300 0.172 0.000 1.242 178 P CA 0.372 63.571 63.100 0.164 0.000 0.768 178 P CB 1.034 32.794 31.700 0.100 0.000 0.820 179 S N 1.008 116.656 115.700 -0.088 0.000 2.568 179 S HA 0.019 4.495 4.470 0.009 0.000 0.232 179 S C 0.988 175.444 174.600 -0.241 0.000 0.975 179 S CA -0.317 57.569 58.200 -0.524 0.000 0.949 179 S CB -0.444 62.089 63.200 -1.112 0.000 0.829 179 S HN 0.414 nan 8.310 nan 0.000 0.479 180 D N 0.939 121.296 120.400 -0.073 0.000 2.249 180 D HA -0.071 4.575 4.640 0.009 0.000 0.205 180 D C 0.880 177.211 176.300 0.052 0.000 0.962 180 D CA 0.272 54.263 54.000 -0.014 0.000 0.860 180 D CB -0.351 40.428 40.800 -0.035 0.000 0.955 180 D HN 0.245 nan 8.370 nan 0.000 0.505 181 M N -0.070 119.553 119.600 0.037 0.000 2.818 181 M HA -0.190 4.295 4.480 0.009 0.000 0.194 181 M C -0.526 175.812 176.300 0.064 0.000 0.586 181 M CA 0.446 55.785 55.300 0.064 0.000 0.664 181 M CB -2.167 30.494 32.600 0.102 0.000 2.418 181 M HN 0.183 nan 8.290 nan 0.000 0.517 182 I N 0.815 121.386 120.570 0.000 0.000 2.365 182 I HA 0.140 4.316 4.170 0.009 0.000 0.291 182 I C 0.788 176.893 176.117 -0.021 0.000 1.004 182 I CA -0.583 60.694 61.300 -0.038 0.000 1.311 182 I CB 0.853 38.787 38.000 -0.110 0.000 1.401 182 I HN -0.010 nan 8.210 nan 0.000 0.491 183 D N 5.603 125.997 120.400 -0.012 0.000 2.586 183 D HA 0.042 4.688 4.640 0.009 0.000 0.234 183 D C 1.187 177.480 176.300 -0.012 0.000 1.132 183 D CA 1.363 55.360 54.000 -0.005 0.000 0.860 183 D CB 0.733 41.533 40.800 0.001 0.000 1.159 183 D HN 0.925 nan 8.370 nan 0.000 0.490 184 G N 3.232 112.027 108.800 -0.008 0.000 2.168 184 G HA2 -0.391 3.574 3.960 0.009 0.000 0.263 184 G HA3 -0.391 3.574 3.960 0.009 0.000 0.263 184 G C 1.395 176.287 174.900 -0.014 0.000 0.977 184 G CA 0.761 45.855 45.100 -0.010 0.000 0.659 184 G HN 0.615 nan 8.290 nan 0.000 0.533 185 R N 0.454 120.945 120.500 -0.016 0.000 2.152 185 R HA -0.017 4.328 4.340 0.009 0.000 0.232 185 R C 2.130 178.423 176.300 -0.011 0.000 1.117 185 R CA 1.813 57.902 56.100 -0.019 0.000 0.981 185 R CB -0.476 29.812 30.300 -0.021 0.000 0.870 185 R HN 0.445 nan 8.270 nan 0.000 0.451 186 I N 1.560 122.128 120.570 -0.003 0.000 2.315 186 I HA -0.136 4.040 4.170 0.009 0.000 0.248 186 I C 2.750 178.861 176.117 -0.011 0.000 1.117 186 I CA 0.998 62.297 61.300 -0.003 0.000 1.404 186 I CB -1.138 36.862 38.000 -0.000 0.000 1.071 186 I HN 0.256 nan 8.210 nan 0.000 0.419 187 R N 1.097 121.589 120.500 -0.012 0.000 2.083 187 R HA -0.197 4.148 4.340 0.009 0.000 0.237 187 R C 1.753 178.044 176.300 -0.016 0.000 1.137 187 R CA 1.939 58.031 56.100 -0.014 0.000 0.951 187 R CB -0.042 30.250 30.300 -0.012 0.000 0.851 187 R HN 0.333 nan 8.270 nan 0.000 0.434 188 D N 0.167 120.556 120.400 -0.018 0.000 2.149 188 D HA -0.105 4.541 4.640 0.009 0.000 0.201 188 D C 1.975 178.261 176.300 -0.024 0.000 0.972 188 D CA 1.018 55.004 54.000 -0.023 0.000 0.835 188 D CB -0.077 40.706 40.800 -0.028 0.000 0.966 188 D HN 0.338 nan 8.370 nan 0.000 0.476 189 I N 0.627 121.183 120.570 -0.022 0.000 2.252 189 I HA -0.227 3.948 4.170 0.009 0.000 0.245 189 I C 2.341 178.448 176.117 -0.016 0.000 1.102 189 I CA 0.862 62.149 61.300 -0.022 0.000 1.385 189 I CB 0.011 38.002 38.000 -0.014 0.000 1.064 189 I HN -0.139 nan 8.210 nan 0.000 0.414 190 K N 1.135 121.526 120.400 -0.015 0.000 2.026 190 K HA -0.220 4.106 4.320 0.009 0.000 0.208 190 K C 2.216 178.811 176.600 -0.009 0.000 1.048 190 K CA 1.404 57.683 56.287 -0.014 0.000 0.929 190 K CB -0.157 32.332 32.500 -0.019 0.000 0.713 190 K HN -0.066 nan 8.250 nan 0.000 0.439 191 R N 0.109 120.602 120.500 -0.012 0.000 2.083 191 R HA -0.035 4.311 4.340 0.009 0.000 0.237 191 R C 2.164 178.458 176.300 -0.010 0.000 1.137 191 R CA 2.203 58.297 56.100 -0.010 0.000 0.951 191 R CB -1.266 29.027 30.300 -0.013 0.000 0.851 191 R HN 0.345 nan 8.270 nan 0.000 0.434 192 G N 0.562 109.352 108.800 -0.016 0.000 2.476 192 G HA2 -0.247 3.719 3.960 0.009 0.000 0.218 192 G HA3 -0.247 3.719 3.960 0.009 0.000 0.218 192 G C 1.477 176.371 174.900 -0.011 0.000 1.164 192 G CA 1.127 46.215 45.100 -0.019 0.000 0.768 192 G HN 0.353 nan 8.290 nan 0.000 0.560 193 L N -0.096 121.123 121.223 -0.005 0.000 2.093 193 L HA 0.045 4.390 4.340 0.009 0.000 0.208 193 L C 2.830 179.714 176.870 0.024 0.000 1.085 193 L CA 0.423 55.267 54.840 0.006 0.000 0.755 193 L CB -0.291 41.773 42.059 0.008 0.000 0.904 193 L HN 0.204 nan 8.230 nan 0.000 0.435 194 I N -0.017 120.565 120.570 0.020 0.000 2.179 194 I HA -0.280 3.895 4.170 0.009 0.000 0.242 194 I C 2.130 178.261 176.117 0.023 0.000 1.088 194 I CA 1.123 62.440 61.300 0.028 0.000 1.357 194 I CB -0.339 37.669 38.000 0.014 0.000 1.051 194 I HN 0.326 nan 8.210 nan 0.000 0.409 195 N N 1.009 119.715 118.700 0.009 0.000 2.289 195 N HA -0.092 4.653 4.740 0.009 0.000 0.184 195 N C 1.540 177.055 175.510 0.009 0.000 1.016 195 N CA 1.361 54.414 53.050 0.005 0.000 0.872 195 N CB -0.214 38.270 38.487 -0.004 0.000 0.973 195 N HN 0.336 nan 8.380 nan 0.000 0.433 196 A N 0.198 123.026 122.820 0.013 0.000 2.251 196 A HA 0.127 4.453 4.320 0.009 0.000 0.209 196 A C 0.281 177.889 177.584 0.039 0.000 1.187 196 A CA -0.122 51.924 52.037 0.016 0.000 0.823 196 A CB -0.602 18.401 19.000 0.004 0.000 0.846 196 A HN 0.424 nan 8.150 nan 0.000 0.486 197 N N -1.656 117.080 118.700 0.061 0.000 2.754 197 N HA -0.156 4.590 4.740 0.009 0.000 0.248 197 N C 0.152 175.777 175.510 0.191 0.000 1.093 197 N CA 0.763 53.883 53.050 0.116 0.000 0.699 197 N CB -1.258 37.281 38.487 0.087 0.000 1.016 197 N HN 0.510 nan 8.380 nan 0.000 0.552 198 L N -1.828 119.467 121.223 0.120 0.000 3.086 198 L HA 0.358 4.703 4.340 0.009 0.000 0.274 198 L C 1.906 178.777 176.870 0.002 0.000 1.184 198 L CA 0.319 55.171 54.840 0.019 0.000 1.002 198 L CB 0.339 42.394 42.059 -0.008 0.000 1.383 198 L HN 0.331 nan 8.230 nan 0.000 0.582 199 A N 0.209 123.091 122.820 0.103 0.000 2.066 199 A HA -0.179 4.147 4.320 0.009 0.000 0.218 199 A C 1.828 179.465 177.584 0.088 0.000 1.157 199 A CA 1.431 53.511 52.037 0.072 0.000 0.670 199 A CB -0.761 18.280 19.000 0.069 0.000 0.804 199 A HN 0.710 nan 8.150 nan 0.000 0.453 200 H N -2.372 116.712 119.070 0.024 0.000 2.547 200 H HA 0.299 4.860 4.556 0.009 0.000 0.266 200 H C 1.279 176.641 175.328 0.057 0.000 0.988 200 H CA 0.950 57.017 56.048 0.033 0.000 1.147 200 H CB 0.131 29.908 29.762 0.025 0.000 1.365 200 H HN 0.361 nan 8.280 nan 0.000 0.589 201 K N 0.378 120.577 120.400 -0.336 0.000 2.412 201 K HA 0.164 4.489 4.320 0.009 0.000 0.202 201 K C -0.341 176.250 176.600 -0.015 0.000 1.102 201 K CA 0.191 56.346 56.287 -0.220 0.000 1.027 201 K CB 1.402 33.690 32.500 -0.353 0.000 0.931 201 K HN 0.115 nan 8.250 nan 0.000 0.557 202 T N 1.429 115.993 114.554 0.017 0.000 2.815 202 T HA 0.291 4.646 4.350 0.009 0.000 0.289 202 T C -1.047 173.746 174.700 0.154 0.000 1.000 202 T CA -0.551 61.601 62.100 0.087 0.000 0.958 202 T CB 0.870 69.760 68.868 0.036 0.000 0.944 202 T HN 0.017 nan 8.240 nan 0.000 0.442 203 F N 4.028 124.036 119.950 0.098 0.000 2.467 203 F HA 0.441 4.973 4.527 0.009 0.000 0.362 203 F C -0.048 175.796 175.800 0.073 0.000 1.090 203 F CA -0.451 57.609 58.000 0.101 0.000 1.202 203 F CB 0.576 39.680 39.000 0.172 0.000 1.113 203 F HN 0.246 nan 8.300 nan 0.000 0.541 204 V N 8.282 128.134 119.914 -0.102 0.000 2.348 204 V HA 0.168 4.294 4.120 0.009 0.000 0.270 204 V C -0.418 175.672 176.094 -0.006 0.000 1.037 204 V CA -0.648 61.648 62.300 -0.007 0.000 0.872 204 V CB 1.032 32.816 31.823 -0.065 0.000 1.002 204 V HN 0.569 nan 8.190 nan 0.000 0.464 205 L N 5.573 126.938 121.223 0.238 0.000 2.321 205 L HA 0.497 4.842 4.340 0.009 0.000 0.272 205 L C 0.398 177.339 176.870 0.118 0.000 1.050 205 L CA 0.513 55.510 54.840 0.261 0.000 0.893 205 L CB 1.269 43.526 42.059 0.330 0.000 1.272 205 L HN 0.618 nan 8.230 nan 0.000 0.435 206 S N 3.676 119.425 115.700 0.081 0.000 2.528 206 S HA 0.268 4.744 4.470 0.009 0.000 0.277 206 S C -0.352 174.308 174.600 0.101 0.000 1.297 206 S CA -0.263 57.999 58.200 0.104 0.000 1.052 206 S CB 0.198 63.438 63.200 0.067 0.000 0.917 206 S HN 0.419 nan 8.310 nan 0.000 0.492 207 Y N 4.122 124.448 120.300 0.044 0.000 2.530 207 Y HA 0.309 4.864 4.550 0.009 0.000 0.340 207 Y C 1.210 177.107 175.900 -0.004 0.000 1.247 207 Y CA -0.295 57.822 58.100 0.028 0.000 1.727 207 Y CB -0.823 37.646 38.460 0.014 0.000 1.613 207 Y HN 0.807 nan 8.280 nan 0.000 0.464 208 A N 2.252 125.137 122.820 0.108 0.000 1.903 208 A HA 0.348 4.674 4.320 0.009 0.000 0.213 208 A C 1.515 179.092 177.584 -0.011 0.000 1.185 208 A CA 0.756 52.819 52.037 0.045 0.000 0.628 208 A CB -0.143 18.876 19.000 0.032 0.000 0.830 208 A HN 0.549 nan 8.150 nan 0.000 0.446 209 A N 0.274 123.094 122.820 0.001 0.000 2.801 209 A HA 0.541 4.867 4.320 0.009 0.000 0.344 209 A C -0.079 177.426 177.584 -0.131 0.000 1.322 209 A CA -0.397 51.581 52.037 -0.097 0.000 0.913 209 A CB -0.284 18.758 19.000 0.070 0.000 1.140 209 A HN 0.283 nan 8.150 nan 0.000 0.487 210 K N 2.183 122.429 120.400 -0.256 0.000 2.394 210 K HA 0.601 4.927 4.320 0.009 0.000 0.260 210 K C -1.649 174.759 176.600 -0.320 0.000 0.967 210 K CA -0.399 55.807 56.287 -0.134 0.000 0.855 210 K CB 0.675 33.162 32.500 -0.022 0.000 1.101 210 K HN 0.402 nan 8.250 nan 0.000 0.433 211 F N 1.523 121.392 119.950 -0.136 0.000 2.421 211 F HA 0.261 4.792 4.527 0.007 0.000 0.337 211 F C 1.016 176.777 175.800 -0.064 0.000 1.105 211 F CA -0.352 57.526 58.000 -0.203 0.000 1.049 211 F CB 1.921 40.548 39.000 -0.621 0.000 1.139 211 F HN 0.380 nan 8.300 nan 0.000 0.479 212 S N 1.310 117.063 115.700 0.089 0.000 2.579 212 S HA 0.670 5.145 4.470 0.009 0.000 0.275 212 S C 0.207 174.809 174.600 0.002 0.000 1.345 212 S CA 0.485 58.715 58.200 0.049 0.000 1.031 212 S CB 0.341 63.536 63.200 -0.009 0.000 0.892 212 S HN 1.053 nan 8.310 nan 0.000 0.529 213 G N 2.206 110.939 108.800 -0.111 0.000 2.323 213 G HA2 0.101 4.066 3.960 0.009 0.000 0.291 213 G HA3 0.101 4.066 3.960 0.009 0.000 0.291 213 G C -0.397 174.342 174.900 -0.268 0.000 1.278 213 G CA -0.558 44.441 45.100 -0.167 0.000 0.860 213 G HN 0.600 nan 8.290 nan 0.000 0.504 214 N N -0.696 117.842 118.700 -0.268 0.000 2.235 214 N HA 0.197 4.943 4.740 0.009 0.000 0.209 214 N C 0.810 176.152 175.510 -0.280 0.000 1.122 214 N CA -0.067 52.849 53.050 -0.224 0.000 0.845 214 N CB 0.092 38.481 38.487 -0.163 0.000 1.004 214 N HN 0.309 nan 8.380 nan 0.000 0.499 215 L N 0.633 121.579 121.223 -0.462 0.000 2.857 215 L HA 0.205 4.550 4.340 0.009 0.000 0.249 215 L C -0.050 176.693 176.870 -0.212 0.000 1.172 215 L CA -0.135 54.488 54.840 -0.362 0.000 0.980 215 L CB 0.202 42.028 42.059 -0.388 0.000 1.299 215 L HN 0.156 nan 8.230 nan 0.000 0.535 216 Y N -0.914 119.361 120.300 -0.042 0.000 2.555 216 Y HA 0.327 4.882 4.550 0.009 0.000 0.259 216 Y C 2.069 177.985 175.900 0.027 0.000 1.179 216 Y CA -0.683 57.406 58.100 -0.019 0.000 1.230 216 Y CB -0.686 37.741 38.460 -0.054 0.000 1.146 216 Y HN 0.056 nan 8.280 nan 0.000 0.526 217 G N 2.307 111.170 108.800 0.106 0.000 2.672 217 G HA2 -0.284 3.682 3.960 0.009 0.000 0.218 217 G HA3 -0.284 3.682 3.960 0.009 0.000 0.218 217 G C -0.463 174.461 174.900 0.040 0.000 1.238 217 G CA 1.200 46.332 45.100 0.053 0.000 0.791 217 G HN 0.271 nan 8.290 nan 0.000 0.606 218 P HA -0.069 nan 4.420 nan 0.000 0.217 218 P C 1.650 178.901 177.300 -0.082 0.000 1.150 218 P CA 0.743 63.819 63.100 -0.040 0.000 0.832 218 P CB -0.153 31.529 31.700 -0.029 0.000 0.787 219 F N 0.889 120.762 119.950 -0.128 0.000 2.095 219 F HA -0.214 4.320 4.527 0.010 0.000 0.298 219 F C 2.273 177.966 175.800 -0.177 0.000 1.104 219 F CA 1.628 59.535 58.000 -0.155 0.000 1.232 219 F CB -0.407 38.554 39.000 -0.065 0.000 0.987 219 F HN -0.295 nan 8.300 nan 0.000 0.475 220 R N 0.243 120.766 120.500 0.039 0.000 2.096 220 R HA -0.167 4.179 4.340 0.009 0.000 0.235 220 R C 1.901 178.085 176.300 -0.193 0.000 1.127 220 R CA 1.699 57.767 56.100 -0.053 0.000 0.968 220 R CB -0.464 29.863 30.300 0.046 0.000 0.861 220 R HN 0.326 nan 8.270 nan 0.000 0.440 221 D N -0.080 120.205 120.400 -0.192 0.000 2.144 221 D HA -0.110 4.536 4.640 0.009 0.000 0.200 221 D C 1.643 177.739 176.300 -0.339 0.000 0.978 221 D CA 1.520 55.388 54.000 -0.220 0.000 0.833 221 D CB -0.119 40.573 40.800 -0.180 0.000 0.961 221 D HN 0.283 nan 8.370 nan 0.000 0.470 222 A N 0.435 122.941 122.820 -0.522 0.000 1.970 222 A HA 0.230 4.555 4.320 0.009 0.000 0.216 222 A C 2.050 179.225 177.584 -0.681 0.000 1.170 222 A CA 1.392 52.988 52.037 -0.735 0.000 0.645 222 A CB -0.078 18.145 19.000 -1.296 0.000 0.816 222 A HN 0.199 nan 8.150 nan 0.000 0.447 223 A N -1.993 120.410 122.820 -0.694 0.000 2.348 223 A HA 0.370 4.696 4.320 0.009 0.000 0.224 223 A C 0.977 178.365 177.584 -0.327 0.000 1.227 223 A CA 0.508 52.256 52.037 -0.482 0.000 0.885 223 A CB -1.136 17.458 19.000 -0.677 0.000 0.933 223 A HN 0.928 nan 8.150 nan 0.000 0.506 224 C N 0.834 119.955 119.300 -0.298 0.000 3.744 224 C HA -0.140 4.326 4.460 0.009 0.000 0.290 224 C C 1.457 176.346 174.990 -0.168 0.000 1.385 224 C CA 0.809 59.704 59.018 -0.205 0.000 2.099 224 C CB -3.209 24.426 27.740 -0.175 0.000 1.359 224 C HN 0.854 nan 8.230 nan 0.000 0.629 225 S N -2.104 113.506 115.700 -0.149 0.000 2.663 225 S HA 0.550 5.025 4.470 0.009 0.000 0.243 225 S C 0.559 175.126 174.600 -0.055 0.000 1.009 225 S CA 0.437 58.579 58.200 -0.096 0.000 0.988 225 S CB 0.314 63.483 63.200 -0.051 0.000 0.896 225 S HN 1.433 nan 8.310 nan 0.000 0.502 226 A N 3.827 126.612 122.820 -0.059 0.000 2.531 226 A HA 0.484 4.809 4.320 0.009 0.000 0.236 226 A C -1.984 175.552 177.584 -0.080 0.000 1.062 226 A CA -0.971 51.038 52.037 -0.046 0.000 0.760 226 A CB -0.422 18.553 19.000 -0.041 0.000 0.995 226 A HN 0.366 nan 8.150 nan 0.000 0.501 227 P HA 0.109 nan 4.420 nan 0.000 0.269 227 P C 0.439 177.667 177.300 -0.119 0.000 1.209 227 P CA -0.008 62.936 63.100 -0.260 0.000 0.776 227 P CB 1.006 32.443 31.700 -0.437 0.000 0.876 228 S N 0.745 116.407 115.700 -0.062 0.000 2.404 228 S HA 0.015 4.490 4.470 0.009 0.000 0.223 228 S C 0.516 175.145 174.600 0.049 0.000 1.040 228 S CA 0.922 59.131 58.200 0.016 0.000 0.957 228 S CB -0.266 62.971 63.200 0.061 0.000 0.826 228 S HN 0.553 nan 8.310 nan 0.000 0.491 229 N N 0.416 119.182 118.700 0.110 0.000 2.448 229 N HA 0.585 5.330 4.740 0.009 0.000 0.279 229 N C 0.287 175.924 175.510 0.211 0.000 1.025 229 N CA 0.590 53.724 53.050 0.140 0.000 0.898 229 N CB 1.554 40.127 38.487 0.142 0.000 1.303 229 N HN 0.310 nan 8.380 nan 0.000 0.495 230 G N 2.304 111.181 108.800 0.128 0.000 2.498 230 G HA2 -0.197 3.768 3.960 0.009 0.000 0.245 230 G HA3 -0.197 3.768 3.960 0.009 0.000 0.245 230 G C -0.988 173.987 174.900 0.125 0.000 1.204 230 G CA 0.471 45.651 45.100 0.133 0.000 0.933 230 G HN 0.840 nan 8.290 nan 0.000 0.574 231 D N -2.417 118.086 120.400 0.172 0.000 2.759 231 D HA 0.617 5.263 4.640 0.009 0.000 0.321 231 D C 0.596 176.959 176.300 0.105 0.000 1.267 231 D CA -0.748 53.310 54.000 0.097 0.000 0.933 231 D CB 0.251 41.070 40.800 0.033 0.000 1.431 231 D HN 0.508 nan 8.370 nan 0.000 0.504 232 R N -0.378 120.069 120.500 -0.089 0.000 2.426 232 R HA 0.216 4.561 4.340 0.009 0.000 0.263 232 R C 0.715 176.715 176.300 -0.500 0.000 0.961 232 R CA -0.196 55.608 56.100 -0.493 0.000 1.086 232 R CB 0.146 30.140 30.300 -0.509 0.000 1.186 232 R HN 0.330 nan 8.270 nan 0.000 0.537 233 K N -0.012 120.269 120.400 -0.197 0.000 2.439 233 K HA -0.019 4.306 4.320 0.009 0.000 0.197 233 K C 1.139 177.686 176.600 -0.087 0.000 1.041 233 K CA 0.672 56.889 56.287 -0.117 0.000 0.970 233 K CB 0.180 32.657 32.500 -0.037 0.000 0.773 233 K HN 0.169 nan 8.250 nan 0.000 0.479 234 C N 0.200 119.465 119.300 -0.058 0.000 2.791 234 C HA 0.118 4.583 4.460 0.009 0.000 0.270 234 C C 1.452 176.530 174.990 0.147 0.000 1.257 234 C CA -0.488 58.563 59.018 0.057 0.000 1.699 234 C CB -1.007 26.797 27.740 0.107 0.000 1.904 234 C HN 0.531 nan 8.230 nan 0.000 0.603 235 Y N -1.380 118.922 120.300 0.004 0.000 2.723 235 Y HA 0.359 4.914 4.550 0.009 0.000 0.272 235 Y C 0.933 176.813 175.900 -0.034 0.000 1.142 235 Y CA -0.604 57.488 58.100 -0.014 0.000 1.217 235 Y CB -1.025 37.428 38.460 -0.010 0.000 1.391 235 Y HN 0.046 nan 8.280 nan 0.000 0.479 236 Q N 2.059 121.701 119.800 -0.263 0.000 2.373 236 Q HA 0.338 4.684 4.340 0.009 0.000 0.255 236 Q C -0.638 175.272 176.000 -0.151 0.000 0.980 236 Q CA -0.245 55.451 55.803 -0.178 0.000 0.882 236 Q CB 1.123 29.750 28.738 -0.184 0.000 1.249 236 Q HN 0.317 nan 8.270 nan 0.000 0.438 237 L N 4.104 125.186 121.223 -0.234 0.000 2.417 237 L HA 0.305 4.650 4.340 0.009 0.000 0.268 237 L C -2.002 174.849 176.870 -0.032 0.000 1.158 237 L CA -2.111 52.589 54.840 -0.234 0.000 0.819 237 L CB 0.071 41.786 42.059 -0.574 0.000 1.112 237 L HN 0.410 nan 8.230 nan 0.000 0.458 238 P HA 0.154 nan 4.420 nan 0.000 0.276 238 P C -2.311 175.201 177.300 0.353 0.000 1.230 238 P CA -1.661 61.533 63.100 0.156 0.000 0.776 238 P CB 0.581 32.344 31.700 0.104 0.000 0.888 239 P HA -0.201 nan 4.420 nan 0.000 0.217 239 P C 1.255 178.730 177.300 0.291 0.000 1.151 239 P CA 2.124 65.457 63.100 0.388 0.000 0.849 239 P CB -0.309 31.548 31.700 0.261 0.000 0.787 240 A N -0.746 122.198 122.820 0.207 0.000 2.238 240 A HA 0.216 4.542 4.320 0.009 0.000 0.208 240 A C 1.644 179.337 177.584 0.181 0.000 1.177 240 A CA 0.618 52.746 52.037 0.152 0.000 0.804 240 A CB -1.134 17.926 19.000 0.099 0.000 0.823 240 A HN 0.239 nan 8.150 nan 0.000 0.482 241 G N -0.098 108.854 108.800 0.254 0.000 3.008 241 G HA2 0.218 4.184 3.960 0.009 0.000 0.272 241 G HA3 0.218 4.184 3.960 0.009 0.000 0.272 241 G C 0.842 175.895 174.900 0.255 0.000 0.764 241 G CA -0.072 45.157 45.100 0.216 0.000 2.029 241 G HN 0.528 nan 8.290 nan 0.000 0.587 242 R N 0.984 121.607 120.500 0.204 0.000 2.075 242 R HA -0.062 4.284 4.340 0.009 0.000 0.232 242 R C 2.562 178.945 176.300 0.138 0.000 1.126 242 R CA 1.644 57.858 56.100 0.190 0.000 0.963 242 R CB -0.367 30.012 30.300 0.132 0.000 0.858 242 R HN 0.443 nan 8.270 nan 0.000 0.435 243 G N 1.014 109.875 108.800 0.101 0.000 2.418 243 G HA2 -0.218 3.747 3.960 0.009 0.000 0.217 243 G HA3 -0.218 3.747 3.960 0.009 0.000 0.217 243 G C 1.467 176.404 174.900 0.061 0.000 1.158 243 G CA 0.591 45.734 45.100 0.071 0.000 0.771 243 G HN 0.240 nan 8.290 nan 0.000 0.545 244 L N 0.601 121.861 121.223 0.061 0.000 2.093 244 L HA 0.030 4.376 4.340 0.009 0.000 0.208 244 L C 3.396 180.272 176.870 0.009 0.000 1.085 244 L CA 0.870 55.727 54.840 0.028 0.000 0.755 244 L CB -0.364 41.704 42.059 0.014 0.000 0.904 244 L HN 0.285 nan 8.230 nan 0.000 0.435 245 A N 0.331 123.173 122.820 0.037 0.000 1.908 245 A HA -0.234 4.092 4.320 0.009 0.000 0.218 245 A C 2.389 180.004 177.584 0.052 0.000 1.181 245 A CA 1.693 53.747 52.037 0.029 0.000 0.627 245 A CB -0.500 18.626 19.000 0.209 0.000 0.818 245 A HN 0.327 nan 8.150 nan 0.000 0.445 246 R N -0.887 119.657 120.500 0.073 0.000 2.081 246 R HA -0.087 4.258 4.340 0.009 0.000 0.235 246 R C 2.444 178.766 176.300 0.037 0.000 1.131 246 R CA 1.609 57.745 56.100 0.060 0.000 0.960 246 R CB -0.283 30.054 30.300 0.061 0.000 0.856 246 R HN 0.487 nan 8.270 nan 0.000 0.436 247 R N 0.068 120.586 120.500 0.029 0.000 2.115 247 R HA -0.010 4.335 4.340 0.009 0.000 0.230 247 R C 2.223 178.529 176.300 0.009 0.000 1.111 247 R CA 1.152 57.263 56.100 0.018 0.000 0.976 247 R CB -0.166 30.145 30.300 0.017 0.000 0.870 247 R HN 0.200 nan 8.270 nan 0.000 0.445 248 A N 0.855 123.675 122.820 -0.000 0.000 1.968 248 A HA -0.053 4.273 4.320 0.009 0.000 0.217 248 A C 2.060 179.644 177.584 0.001 0.000 1.169 248 A CA 0.848 52.879 52.037 -0.010 0.000 0.638 248 A CB -0.284 18.691 19.000 -0.042 0.000 0.812 248 A HN 0.154 nan 8.150 nan 0.000 0.446 249 L N -0.916 120.314 121.223 0.012 0.000 2.056 249 L HA -0.182 4.164 4.340 0.009 0.000 0.207 249 L C 2.560 179.439 176.870 0.016 0.000 1.078 249 L CA 1.617 56.470 54.840 0.021 0.000 0.749 249 L CB -0.476 41.605 42.059 0.037 0.000 0.901 249 L HN 0.399 nan 8.230 nan 0.000 0.433 250 E N -0.356 119.853 120.200 0.016 0.000 2.077 250 E HA -0.238 4.118 4.350 0.009 0.000 0.193 250 E C 2.250 178.853 176.600 0.006 0.000 0.989 250 E CA 0.962 57.369 56.400 0.012 0.000 0.800 250 E CB -0.056 29.652 29.700 0.013 0.000 0.746 250 E HN 0.246 nan 8.360 nan 0.000 0.452 251 R N 0.901 121.404 120.500 0.005 0.000 2.082 251 R HA -0.200 4.145 4.340 0.009 0.000 0.234 251 R C 1.369 177.669 176.300 -0.001 0.000 1.136 251 R CA 2.131 58.232 56.100 0.002 0.000 0.935 251 R CB -0.159 30.142 30.300 0.001 0.000 0.842 251 R HN 0.094 nan 8.270 nan 0.000 0.430 252 D N 0.271 120.672 120.400 0.001 0.000 2.178 252 D HA -0.190 4.455 4.640 0.009 0.000 0.201 252 D C 1.820 178.114 176.300 -0.010 0.000 0.980 252 D CA 1.404 55.404 54.000 -0.001 0.000 0.842 252 D CB -0.190 40.616 40.800 0.009 0.000 0.948 252 D HN 0.348 nan 8.370 nan 0.000 0.472 253 M N 0.084 119.678 119.600 -0.009 0.000 2.132 253 M HA -0.168 4.318 4.480 0.009 0.000 0.263 253 M C 2.117 178.405 176.300 -0.020 0.000 1.065 253 M CA 1.437 56.726 55.300 -0.018 0.000 1.122 253 M CB 0.009 32.603 32.600 -0.009 0.000 1.365 253 M HN -0.078 nan 8.290 nan 0.000 0.411 254 S N 0.199 115.892 115.700 -0.012 0.000 2.399 254 S HA -0.151 4.325 4.470 0.009 0.000 0.231 254 S C 1.483 176.075 174.600 -0.015 0.000 1.022 254 S CA 1.575 59.769 58.200 -0.011 0.000 0.983 254 S CB -0.424 62.772 63.200 -0.006 0.000 0.803 254 S HN 0.691 nan 8.310 nan 0.000 0.480 255 E N -0.531 119.659 120.200 -0.016 0.000 2.489 255 E HA 0.225 4.580 4.350 0.009 0.000 0.193 255 E C 1.089 177.674 176.600 -0.025 0.000 1.057 255 E CA 0.354 56.743 56.400 -0.017 0.000 0.866 255 E CB 0.179 29.872 29.700 -0.012 0.000 0.916 255 E HN 0.664 nan 8.360 nan 0.000 0.500 256 G N 1.013 109.792 108.800 -0.036 0.000 2.175 256 G HA2 -0.206 3.760 3.960 0.009 0.000 0.182 256 G HA3 -0.206 3.760 3.960 0.009 0.000 0.182 256 G C 0.352 175.200 174.900 -0.086 0.000 1.003 256 G CA -0.236 44.832 45.100 -0.053 0.000 0.666 256 G HN 0.386 nan 8.290 nan 0.000 0.506 257 A N 0.488 123.261 122.820 -0.079 0.000 2.540 257 A HA 0.487 4.812 4.320 0.009 0.000 0.239 257 A C 1.136 178.593 177.584 -0.212 0.000 1.061 257 A CA 1.000 52.967 52.037 -0.117 0.000 0.758 257 A CB 0.250 19.214 19.000 -0.059 0.000 0.991 257 A HN 0.251 nan 8.150 nan 0.000 0.502 258 D N 1.489 121.626 120.400 -0.438 0.000 2.333 258 D HA 0.173 4.818 4.640 0.009 0.000 0.208 258 D C 0.849 176.840 176.300 -0.515 0.000 0.984 258 D CA 1.475 55.059 54.000 -0.693 0.000 0.873 258 D CB 0.497 40.431 40.800 -1.442 0.000 0.935 258 D HN 0.703 nan 8.370 nan 0.000 0.521 259 G N 0.721 109.371 108.800 -0.249 0.000 2.692 259 G HA2 0.525 4.491 3.960 0.009 0.000 0.291 259 G HA3 0.525 4.491 3.960 0.009 0.000 0.291 259 G C -1.561 173.403 174.900 0.106 0.000 1.423 259 G CA -0.737 44.470 45.100 0.179 0.000 0.843 259 G HN 0.069 nan 8.290 nan 0.000 0.486 260 I N -1.871 118.750 120.570 0.086 0.000 2.730 260 I HA 0.780 4.955 4.170 0.009 0.000 0.298 260 I C -0.974 175.146 176.117 0.006 0.000 1.089 260 I CA -1.326 59.998 61.300 0.041 0.000 1.041 260 I CB 2.167 40.188 38.000 0.034 0.000 1.235 260 I HN 0.415 nan 8.210 nan 0.000 0.423 261 I N 5.197 125.743 120.570 -0.040 0.000 2.377 261 I HA 0.514 4.690 4.170 0.009 0.000 0.293 261 I C -0.659 175.463 176.117 0.009 0.000 0.987 261 I CA -1.115 60.133 61.300 -0.087 0.000 1.185 261 I CB 1.894 39.701 38.000 -0.322 0.000 1.341 261 I HN 0.362 nan 8.210 nan 0.000 0.455 262 V N 6.642 126.581 119.914 0.042 0.000 2.435 262 V HA 0.465 4.591 4.120 0.009 0.000 0.290 262 V C -0.144 176.039 176.094 0.150 0.000 1.030 262 V CA -0.532 61.841 62.300 0.121 0.000 0.881 262 V CB 1.572 33.480 31.823 0.142 0.000 0.983 262 V HN 0.706 nan 8.190 nan 0.000 0.445 263 K N 6.361 126.886 120.400 0.209 0.000 2.525 263 K HA 0.561 4.887 4.320 0.009 0.000 0.254 263 K C -3.023 173.711 176.600 0.223 0.000 0.934 263 K CA -1.607 54.812 56.287 0.219 0.000 0.802 263 K CB 3.069 35.687 32.500 0.196 0.000 1.295 263 K HN 0.307 nan 8.250 nan 0.000 0.433 264 P HA 0.038 nan 4.420 nan 0.000 0.285 264 P C -0.179 177.342 177.300 0.369 0.000 1.282 264 P CA -0.187 63.106 63.100 0.322 0.000 0.778 264 P CB 0.589 32.502 31.700 0.355 0.000 1.222 265 S N -2.858 113.062 115.700 0.367 0.000 3.036 265 S HA 0.005 4.481 4.470 0.009 0.000 0.194 265 S C 1.861 176.696 174.600 0.391 0.000 0.797 265 S CA 0.572 58.908 58.200 0.227 0.000 0.822 265 S CB -1.568 61.526 63.200 -0.178 0.000 0.810 265 S HN 0.299 nan 8.310 nan 0.000 0.629 266 T N 2.247 117.142 114.554 0.569 0.000 2.653 266 T HA -0.068 4.288 4.350 0.009 0.000 0.268 266 T C 1.201 175.958 174.700 0.096 0.000 1.035 266 T CA 1.968 64.294 62.100 0.376 0.000 1.154 266 T CB -0.695 68.402 68.868 0.381 0.000 0.862 266 T HN 0.352 nan 8.240 nan 0.000 0.441 267 F N -0.465 119.521 119.950 0.060 0.000 2.748 267 F HA 0.157 4.690 4.527 0.009 0.000 0.299 267 F C 0.744 176.112 175.800 -0.719 0.000 1.154 267 F CA 0.225 58.060 58.000 -0.276 0.000 1.446 267 F CB -0.146 38.679 39.000 -0.292 0.000 1.112 267 F HN 0.243 nan 8.300 nan 0.000 0.584 268 Y N -1.481 118.866 120.300 0.079 0.000 2.698 268 Y HA 0.270 4.825 4.550 0.008 0.000 0.261 268 Y C 1.275 177.189 175.900 0.025 0.000 1.104 268 Y CA -0.403 57.669 58.100 -0.048 0.000 1.145 268 Y CB -0.338 38.027 38.460 -0.158 0.000 1.191 268 Y HN -0.086 nan 8.280 nan 0.000 0.564 269 L N 0.578 121.858 121.223 0.095 0.000 2.127 269 L HA -0.247 4.099 4.340 0.009 0.000 0.211 269 L C 2.130 179.051 176.870 0.085 0.000 1.089 269 L CA 1.744 56.651 54.840 0.113 0.000 0.757 269 L CB -0.195 41.913 42.059 0.082 0.000 0.899 269 L HN 0.447 nan 8.230 nan 0.000 0.434 270 D N 0.166 120.595 120.400 0.049 0.000 2.219 270 D HA -0.196 4.449 4.640 0.009 0.000 0.205 270 D C 1.979 178.334 176.300 0.092 0.000 0.970 270 D CA 1.058 55.089 54.000 0.052 0.000 0.851 270 D CB -0.119 40.695 40.800 0.023 0.000 0.943 270 D HN 0.288 nan 8.370 nan 0.000 0.488 271 I N 0.527 121.180 120.570 0.137 0.000 2.500 271 I HA -0.082 4.093 4.170 0.009 0.000 0.252 271 I C 2.640 178.851 176.117 0.158 0.000 1.142 271 I CA 0.424 61.836 61.300 0.187 0.000 1.451 271 I CB -0.706 37.478 38.000 0.306 0.000 1.093 271 I HN 0.013 nan 8.210 nan 0.000 0.430 272 M N 0.287 119.975 119.600 0.146 0.000 2.108 272 M HA -0.258 4.227 4.480 0.009 0.000 0.261 272 M C 2.429 178.782 176.300 0.089 0.000 1.066 272 M CA 1.844 57.212 55.300 0.113 0.000 1.107 272 M CB -0.317 32.352 32.600 0.114 0.000 1.356 272 M HN 0.067 nan 8.290 nan 0.000 0.406 273 R N 0.845 121.395 120.500 0.083 0.000 2.081 273 R HA -0.142 4.204 4.340 0.009 0.000 0.235 273 R C 1.521 177.858 176.300 0.062 0.000 1.131 273 R CA 1.911 58.050 56.100 0.064 0.000 0.960 273 R CB -0.849 29.483 30.300 0.053 0.000 0.856 273 R HN 0.324 nan 8.270 nan 0.000 0.436 274 D N 0.111 120.556 120.400 0.075 0.000 2.104 274 D HA -0.131 4.515 4.640 0.009 0.000 0.194 274 D C 1.672 178.013 176.300 0.069 0.000 0.994 274 D CA 1.870 55.913 54.000 0.073 0.000 0.830 274 D CB -0.329 40.526 40.800 0.091 0.000 0.959 274 D HN 0.389 nan 8.370 nan 0.000 0.452 275 A N 0.921 123.789 122.820 0.079 0.000 1.978 275 A HA -0.182 4.144 4.320 0.009 0.000 0.220 275 A C 2.283 179.898 177.584 0.052 0.000 1.170 275 A CA 2.260 54.337 52.037 0.067 0.000 0.636 275 A CB -0.573 18.473 19.000 0.076 0.000 0.810 275 A HN 0.331 nan 8.150 nan 0.000 0.448 276 S N -0.626 115.104 115.700 0.051 0.000 2.481 276 S HA -0.086 4.390 4.470 0.009 0.000 0.231 276 S C 1.433 176.054 174.600 0.034 0.000 0.996 276 S CA 1.147 59.372 58.200 0.041 0.000 0.942 276 S CB -0.156 63.069 63.200 0.041 0.000 0.768 276 S HN 0.599 nan 8.310 nan 0.000 0.520 277 E N 1.401 121.623 120.200 0.036 0.000 2.079 277 E HA 0.200 4.555 4.350 0.009 0.000 0.191 277 E C 2.119 178.736 176.600 0.028 0.000 0.961 277 E CA 0.656 57.075 56.400 0.030 0.000 0.823 277 E CB -0.451 29.268 29.700 0.031 0.000 0.789 277 E HN 0.539 nan 8.360 nan 0.000 0.459 278 I N 0.855 121.445 120.570 0.033 0.000 2.179 278 I HA -0.209 3.967 4.170 0.009 0.000 0.242 278 I C 1.507 177.638 176.117 0.024 0.000 1.088 278 I CA 0.859 62.176 61.300 0.029 0.000 1.357 278 I CB -0.010 38.011 38.000 0.034 0.000 1.051 278 I HN 0.015 nan 8.210 nan 0.000 0.409 279 C N 1.785 121.102 119.300 0.027 0.000 2.336 279 C HA 0.114 4.579 4.460 0.009 0.000 0.332 279 C C 2.091 177.095 174.990 0.023 0.000 1.375 279 C CA -0.805 58.227 59.018 0.023 0.000 1.785 279 C CB -1.855 25.901 27.740 0.027 0.000 2.407 279 C HN 0.465 nan 8.230 nan 0.000 0.562 280 K N 0.233 120.645 120.400 0.021 0.000 2.281 280 K HA -0.144 4.181 4.320 0.009 0.000 0.203 280 K C 0.608 177.219 176.600 0.018 0.000 1.046 280 K CA 1.593 57.892 56.287 0.020 0.000 0.938 280 K CB -0.061 32.449 32.500 0.018 0.000 0.737 280 K HN 0.340 nan 8.250 nan 0.000 0.458 281 D N 0.700 121.109 120.400 0.015 0.000 2.339 281 D HA 0.148 4.794 4.640 0.009 0.000 0.217 281 D C 0.195 176.506 176.300 0.018 0.000 1.050 281 D CA 0.294 54.302 54.000 0.013 0.000 0.856 281 D CB 0.244 41.048 40.800 0.007 0.000 0.922 281 D HN 0.216 nan 8.370 nan 0.000 0.518 282 L N 0.882 122.119 121.223 0.023 0.000 2.334 282 L HA 0.421 4.767 4.340 0.009 0.000 0.273 282 L C -2.383 174.521 176.870 0.056 0.000 1.013 282 L CA -2.223 52.639 54.840 0.037 0.000 0.816 282 L CB 1.459 43.531 42.059 0.022 0.000 1.278 282 L HN -0.409 nan 8.230 nan 0.000 0.431 283 P HA 0.145 nan 4.420 nan 0.000 0.264 283 P C -0.827 176.514 177.300 0.069 0.000 1.193 283 P CA 0.411 63.560 63.100 0.082 0.000 0.763 283 P CB 0.394 32.170 31.700 0.127 0.000 0.810 284 I N 3.201 123.790 120.570 0.033 0.000 2.377 284 I HA 0.341 4.517 4.170 0.009 0.000 0.293 284 I C 0.029 176.137 176.117 -0.015 0.000 0.987 284 I CA -0.619 60.693 61.300 0.020 0.000 1.185 284 I CB 1.464 39.480 38.000 0.027 0.000 1.341 284 I HN 0.345 nan 8.210 nan 0.000 0.455 285 C N 6.078 125.356 119.300 -0.037 0.000 2.408 285 C HA 0.845 5.310 4.460 0.009 0.000 0.321 285 C C 0.294 175.212 174.990 -0.119 0.000 1.245 285 C CA -0.316 58.645 59.018 -0.094 0.000 1.523 285 C CB 0.336 28.004 27.740 -0.120 0.000 2.178 285 C HN 0.859 nan 8.230 nan 0.000 0.488 286 A N 5.066 127.765 122.820 -0.202 0.000 2.301 286 A HA 0.549 4.875 4.320 0.009 0.000 0.298 286 A C -1.145 176.259 177.584 -0.300 0.000 1.185 286 A CA -0.285 51.558 52.037 -0.323 0.000 0.830 286 A CB 0.307 18.848 19.000 -0.764 0.000 1.112 286 A HN 1.024 nan 8.150 nan 0.000 0.508 287 Y N 3.062 123.211 120.300 -0.252 0.000 2.417 287 Y HA 0.202 4.757 4.550 0.008 0.000 0.336 287 Y C 0.514 176.389 175.900 -0.042 0.000 0.961 287 Y CA -0.423 57.599 58.100 -0.130 0.000 1.215 287 Y CB 0.418 38.861 38.460 -0.028 0.000 1.120 287 Y HN 0.795 nan 8.280 nan 0.000 0.499 288 H N 6.867 126.001 119.070 0.106 0.000 3.157 288 H HA 0.207 4.768 4.556 0.009 0.000 0.260 288 H C -0.264 175.417 175.328 0.589 0.000 1.232 288 H CA -0.356 55.871 56.048 0.298 0.000 1.488 288 H CB 0.160 30.118 29.762 0.327 0.000 1.548 288 H HN 0.624 nan 8.280 nan 0.000 0.487 289 V N 2.690 122.823 119.914 0.365 0.000 3.264 289 V HA 0.045 4.171 4.120 0.009 0.000 0.304 289 V C 1.491 177.837 176.094 0.419 0.000 1.086 289 V CA 0.208 62.756 62.300 0.414 0.000 1.090 289 V CB 1.291 33.269 31.823 0.260 0.000 1.112 289 V HN 0.810 nan 8.190 nan 0.000 0.472 290 S N 1.522 117.485 115.700 0.438 0.000 2.383 290 S HA -0.086 4.390 4.470 0.009 0.000 0.229 290 S C 1.872 176.598 174.600 0.210 0.000 1.030 290 S CA 1.325 59.662 58.200 0.228 0.000 1.002 290 S CB -1.297 61.957 63.200 0.091 0.000 0.829 290 S HN 1.523 nan 8.310 nan 0.000 0.467 291 G N 1.387 110.277 108.800 0.149 0.000 2.402 291 G HA2 -0.114 3.851 3.960 0.009 0.000 0.216 291 G HA3 -0.114 3.851 3.960 0.009 0.000 0.216 291 G C 1.403 176.345 174.900 0.070 0.000 1.162 291 G CA 0.742 45.879 45.100 0.061 0.000 0.777 291 G HN 0.641 nan 8.290 nan 0.000 0.539 292 E N -0.725 119.522 120.200 0.078 0.000 2.072 292 E HA -0.127 4.228 4.350 0.009 0.000 0.191 292 E C 2.039 178.720 176.600 0.135 0.000 0.985 292 E CA 0.876 57.339 56.400 0.105 0.000 0.801 292 E CB -0.290 29.431 29.700 0.036 0.000 0.750 292 E HN 0.609 nan 8.360 nan 0.000 0.452 293 Y N 1.071 121.353 120.300 -0.030 0.000 2.128 293 Y HA -0.261 4.294 4.550 0.009 0.000 0.284 293 Y C 2.225 178.309 175.900 0.308 0.000 1.154 293 Y CA 1.653 59.908 58.100 0.259 0.000 1.149 293 Y CB -0.106 38.579 38.460 0.375 0.000 0.976 293 Y HN 0.005 nan 8.280 nan 0.000 0.505 294 A N 0.385 123.266 122.820 0.101 0.000 2.016 294 A HA -0.124 4.202 4.320 0.009 0.000 0.217 294 A C 2.352 179.970 177.584 0.055 0.000 1.162 294 A CA 1.230 53.267 52.037 0.001 0.000 0.662 294 A CB -0.794 18.221 19.000 0.026 0.000 0.812 294 A HN 0.705 nan 8.150 nan 0.000 0.450 295 M N -0.339 119.316 119.600 0.092 0.000 2.117 295 M HA -0.096 4.389 4.480 0.009 0.000 0.262 295 M C 1.752 178.116 176.300 0.107 0.000 1.065 295 M CA 1.644 57.007 55.300 0.104 0.000 1.114 295 M CB -0.280 32.406 32.600 0.144 0.000 1.361 295 M HN 0.417 nan 8.290 nan 0.000 0.408 296 L N -1.054 120.242 121.223 0.121 0.000 2.093 296 L HA -0.244 4.102 4.340 0.009 0.000 0.208 296 L C 2.646 179.492 176.870 -0.040 0.000 1.085 296 L CA 0.987 55.868 54.840 0.068 0.000 0.755 296 L CB -1.322 40.809 42.059 0.119 0.000 0.904 296 L HN 0.418 nan 8.230 nan 0.000 0.435 297 H N -0.040 119.008 119.070 -0.037 0.000 2.353 297 H HA -0.091 4.471 4.556 0.009 0.000 0.300 297 H C 2.297 177.611 175.328 -0.023 0.000 1.090 297 H CA 1.525 57.535 56.048 -0.064 0.000 1.327 297 H CB 0.011 29.668 29.762 -0.176 0.000 1.383 297 H HN 0.342 nan 8.280 nan 0.000 0.508 298 A N 1.290 124.172 122.820 0.105 0.000 1.865 298 A HA -0.183 4.142 4.320 0.009 0.000 0.217 298 A C 2.731 180.347 177.584 0.053 0.000 1.191 298 A CA 2.175 54.251 52.037 0.065 0.000 0.623 298 A CB -1.013 18.017 19.000 0.049 0.000 0.826 298 A HN 0.455 nan 8.150 nan 0.000 0.444 299 A N -0.384 122.467 122.820 0.052 0.000 1.908 299 A HA 0.130 4.455 4.320 0.009 0.000 0.218 299 A C 2.473 180.077 177.584 0.033 0.000 1.181 299 A CA 2.245 54.307 52.037 0.042 0.000 0.627 299 A CB -0.969 18.060 19.000 0.049 0.000 0.818 299 A HN 1.159 nan 8.150 nan 0.000 0.445 300 A N 0.383 123.221 122.820 0.030 0.000 2.014 300 A HA -0.035 4.291 4.320 0.009 0.000 0.218 300 A C 1.806 179.414 177.584 0.040 0.000 1.163 300 A CA 1.723 53.776 52.037 0.026 0.000 0.652 300 A CB -0.414 18.594 19.000 0.013 0.000 0.808 300 A HN 0.705 nan 8.150 nan 0.000 0.449 301 E N 0.107 120.339 120.200 0.053 0.000 2.216 301 E HA -0.065 4.291 4.350 0.009 0.000 0.192 301 E C 1.642 178.261 176.600 0.032 0.000 0.988 301 E CA 1.398 57.827 56.400 0.048 0.000 0.834 301 E CB -0.304 29.428 29.700 0.052 0.000 0.772 301 E HN 0.475 nan 8.360 nan 0.000 0.479 302 K N 0.054 120.471 120.400 0.029 0.000 2.487 302 K HA 0.118 4.444 4.320 0.009 0.000 0.192 302 K C 0.905 177.515 176.600 0.017 0.000 1.027 302 K CA 0.731 57.031 56.287 0.022 0.000 1.054 302 K CB -0.126 32.387 32.500 0.022 0.000 0.824 302 K HN 0.328 nan 8.250 nan 0.000 0.510 303 G N -0.376 108.435 108.800 0.018 0.000 2.143 303 G HA2 -0.236 3.729 3.960 0.009 0.000 0.249 303 G HA3 -0.236 3.729 3.960 0.009 0.000 0.249 303 G C 0.652 175.557 174.900 0.008 0.000 0.981 303 G CA 0.363 45.470 45.100 0.012 0.000 0.665 303 G HN 0.153 nan 8.290 nan 0.000 0.528 304 V N -0.468 119.453 119.914 0.012 0.000 2.548 304 V HA 0.228 4.354 4.120 0.009 0.000 0.249 304 V C 1.638 177.736 176.094 0.005 0.000 1.055 304 V CA 1.930 64.236 62.300 0.010 0.000 1.065 304 V CB -0.085 31.748 31.823 0.017 0.000 0.681 304 V HN 1.320 nan 8.190 nan 0.000 0.462 305 V N -2.774 117.143 119.914 0.005 0.000 3.181 305 V HA 0.663 4.789 4.120 0.009 0.000 0.308 305 V C -1.538 174.550 176.094 -0.009 0.000 1.214 305 V CA -1.199 61.100 62.300 -0.003 0.000 1.053 305 V CB 2.235 34.060 31.823 0.003 0.000 1.069 305 V HN 0.154 nan 8.190 nan 0.000 0.441 306 D N 0.349 120.735 120.400 -0.024 0.000 2.280 306 D HA 0.448 5.093 4.640 0.009 0.000 0.236 306 D C 0.647 176.918 176.300 -0.048 0.000 1.082 306 D CA -0.474 53.504 54.000 -0.037 0.000 0.834 306 D CB 1.777 42.542 40.800 -0.059 0.000 1.100 306 D HN 0.699 nan 8.370 nan 0.000 0.486 307 L N 5.215 126.418 121.223 -0.033 0.000 1.971 307 L HA -0.130 4.216 4.340 0.009 0.000 0.215 307 L C 2.127 178.951 176.870 -0.077 0.000 1.072 307 L CA 1.927 56.747 54.840 -0.033 0.000 0.758 307 L CB -0.535 41.531 42.059 0.011 0.000 0.889 307 L HN 0.575 nan 8.230 nan 0.000 0.433 308 K N -1.558 118.731 120.400 -0.185 0.000 2.074 308 K HA -0.208 4.117 4.320 0.009 0.000 0.209 308 K C 1.883 178.265 176.600 -0.362 0.000 1.048 308 K CA 2.152 58.064 56.287 -0.624 0.000 0.926 308 K CB -0.280 31.728 32.500 -0.820 0.000 0.713 308 K HN 0.484 nan 8.250 nan 0.000 0.444 309 T N 1.313 115.740 114.554 -0.211 0.000 2.674 309 T HA -0.154 4.201 4.350 0.009 0.000 0.265 309 T C 1.733 176.414 174.700 -0.032 0.000 1.039 309 T CA 1.409 63.439 62.100 -0.117 0.000 1.150 309 T CB -0.180 68.625 68.868 -0.106 0.000 0.864 309 T HN 0.196 nan 8.240 nan 0.000 0.427 310 I N 1.272 121.826 120.570 -0.028 0.000 2.676 310 I HA 0.106 4.282 4.170 0.009 0.000 0.259 310 I C 2.323 178.464 176.117 0.040 0.000 1.194 310 I CA 0.168 61.475 61.300 0.011 0.000 1.473 310 I CB -0.639 37.373 38.000 0.018 0.000 1.096 310 I HN 0.164 nan 8.210 nan 0.000 0.443 311 A N -0.211 122.621 122.820 0.020 0.000 1.873 311 A HA -0.182 4.144 4.320 0.009 0.000 0.215 311 A C 2.168 179.801 177.584 0.081 0.000 1.186 311 A CA 1.575 53.633 52.037 0.035 0.000 0.616 311 A CB -1.162 17.844 19.000 0.010 0.000 0.823 311 A HN 0.391 nan 8.150 nan 0.000 0.442 312 F N -0.105 119.851 119.950 0.010 0.000 2.186 312 F HA -0.107 4.425 4.527 0.009 0.000 0.299 312 F C 2.389 178.203 175.800 0.023 0.000 1.090 312 F CA 1.801 59.864 58.000 0.105 0.000 1.307 312 F CB -0.122 38.864 39.000 -0.024 0.000 1.019 312 F HN 0.392 nan 8.300 nan 0.000 0.489 313 E N 0.194 120.474 120.200 0.134 0.000 2.031 313 E HA -0.228 4.127 4.350 0.009 0.000 0.193 313 E C 2.346 178.910 176.600 -0.059 0.000 0.994 313 E CA 1.747 58.167 56.400 0.033 0.000 0.800 313 E CB -0.131 29.574 29.700 0.007 0.000 0.752 313 E HN 0.380 nan 8.360 nan 0.000 0.447 314 S N -0.353 115.301 115.700 -0.076 0.000 2.368 314 S HA -0.215 4.261 4.470 0.009 0.000 0.225 314 S C 1.832 175.964 174.600 -0.781 0.000 1.030 314 S CA 1.501 59.538 58.200 -0.273 0.000 0.999 314 S CB -0.582 62.565 63.200 -0.089 0.000 0.844 314 S HN 0.377 nan 8.310 nan 0.000 0.459 315 H N 1.357 119.978 119.070 -0.748 0.000 2.436 315 H HA 0.232 4.794 4.556 0.010 0.000 0.294 315 H C 2.419 177.457 175.328 -0.483 0.000 1.048 315 H CA 1.468 56.999 56.048 -0.861 0.000 1.353 315 H CB -0.436 28.989 29.762 -0.562 0.000 1.414 315 H HN 0.542 nan 8.280 nan 0.000 0.536 316 Q N -0.450 119.270 119.800 -0.134 0.000 2.170 316 Q HA -0.077 4.268 4.340 0.009 0.000 0.203 316 Q C 2.503 178.447 176.000 -0.094 0.000 0.976 316 Q CA 1.114 56.886 55.803 -0.051 0.000 0.858 316 Q CB -0.138 28.624 28.738 0.039 0.000 0.907 316 Q HN 0.565 nan 8.270 nan 0.000 0.433 317 G N 0.288 108.975 108.800 -0.189 0.000 2.440 317 G HA2 -0.245 3.721 3.960 0.009 0.000 0.218 317 G HA3 -0.245 3.721 3.960 0.009 0.000 0.218 317 G C 1.093 175.990 174.900 -0.004 0.000 1.154 317 G CA 0.643 45.671 45.100 -0.120 0.000 0.767 317 G HN 0.319 nan 8.290 nan 0.000 0.552 318 F N 0.667 120.602 119.950 -0.026 0.000 2.095 318 F HA -0.093 4.439 4.527 0.008 0.000 0.298 318 F C 2.661 178.447 175.800 -0.023 0.000 1.104 318 F CA 0.496 58.473 58.000 -0.038 0.000 1.232 318 F CB -0.353 38.582 39.000 -0.107 0.000 0.987 318 F HN 0.041 nan 8.300 nan 0.000 0.475 319 L N -0.117 121.190 121.223 0.141 0.000 2.056 319 L HA -0.179 4.167 4.340 0.009 0.000 0.207 319 L C 2.584 179.491 176.870 0.061 0.000 1.078 319 L CA 1.176 56.065 54.840 0.081 0.000 0.749 319 L CB -0.806 41.284 42.059 0.052 0.000 0.901 319 L HN 0.121 nan 8.230 nan 0.000 0.433 320 R N 0.835 121.363 120.500 0.047 0.000 2.091 320 R HA -0.184 4.162 4.340 0.009 0.000 0.238 320 R C 2.152 178.479 176.300 0.045 0.000 1.136 320 R CA 1.644 57.765 56.100 0.035 0.000 0.959 320 R CB -0.202 30.108 30.300 0.017 0.000 0.856 320 R HN 0.357 nan 8.270 nan 0.000 0.437 321 A N -1.111 121.750 122.820 0.069 0.000 2.206 321 A HA 0.156 4.482 4.320 0.009 0.000 0.211 321 A C 1.398 179.024 177.584 0.070 0.000 1.158 321 A CA 1.138 53.219 52.037 0.074 0.000 0.761 321 A CB 0.042 19.105 19.000 0.105 0.000 0.801 321 A HN 0.638 nan 8.150 nan 0.000 0.473 322 G N -2.468 106.371 108.800 0.065 0.000 2.421 322 G HA2 0.210 4.175 3.960 0.009 0.000 0.188 322 G HA3 0.210 4.175 3.960 0.009 0.000 0.188 322 G C 0.444 175.372 174.900 0.047 0.000 1.001 322 G CA -0.031 45.100 45.100 0.051 0.000 0.693 322 G HN 1.401 nan 8.290 nan 0.000 0.479 323 A N 0.780 123.635 122.820 0.057 0.000 2.462 323 A HA 0.628 4.953 4.320 0.009 0.000 0.243 323 A C 1.273 178.871 177.584 0.024 0.000 1.076 323 A CA 1.139 53.197 52.037 0.035 0.000 0.773 323 A CB 0.146 19.168 19.000 0.036 0.000 1.010 323 A HN 1.201 nan 8.150 nan 0.000 0.493 324 R N 1.392 121.891 120.500 -0.001 0.000 2.476 324 R HA 0.467 4.813 4.340 0.009 0.000 0.276 324 R C -0.891 175.383 176.300 -0.043 0.000 0.941 324 R CA -0.090 56.002 56.100 -0.013 0.000 1.088 324 R CB -0.107 30.186 30.300 -0.011 0.000 1.216 324 R HN 0.513 nan 8.270 nan 0.000 0.533 325 L N 1.177 122.364 121.223 -0.060 0.000 2.393 325 L HA 0.619 4.965 4.340 0.009 0.000 0.260 325 L C -0.937 175.860 176.870 -0.121 0.000 1.002 325 L CA -1.257 53.524 54.840 -0.099 0.000 0.818 325 L CB 2.737 44.718 42.059 -0.131 0.000 1.369 325 L HN -0.016 nan 8.230 nan 0.000 0.412 326 I N 2.461 122.945 120.570 -0.143 0.000 2.548 326 I HA 0.386 4.562 4.170 0.009 0.000 0.287 326 I C -0.774 175.214 176.117 -0.215 0.000 1.103 326 I CA -0.323 60.865 61.300 -0.187 0.000 1.049 326 I CB 2.367 40.295 38.000 -0.120 0.000 1.232 326 I HN 0.391 nan 8.210 nan 0.000 0.429 327 I N 4.971 125.344 120.570 -0.328 0.000 2.352 327 I HA 0.382 4.557 4.170 0.009 0.000 0.290 327 I C 0.215 176.091 176.117 -0.402 0.000 1.036 327 I CA 0.114 61.129 61.300 -0.474 0.000 1.336 327 I CB 1.342 38.804 38.000 -0.897 0.000 1.407 327 I HN 0.544 nan 8.210 nan 0.000 0.497 328 T N 4.399 118.818 114.554 -0.226 0.000 3.041 328 T HA 0.334 4.689 4.350 0.009 0.000 0.321 328 T C 0.245 174.985 174.700 0.067 0.000 1.184 328 T CA -0.396 61.716 62.100 0.021 0.000 1.050 328 T CB 0.694 69.781 68.868 0.364 0.000 1.159 328 T HN 0.406 nan 8.240 nan 0.000 0.469 329 Y N 3.179 123.606 120.300 0.210 0.000 2.616 329 Y HA 0.233 4.789 4.550 0.010 0.000 0.296 329 Y C 1.821 177.797 175.900 0.126 0.000 1.154 329 Y CA 0.434 58.569 58.100 0.057 0.000 1.325 329 Y CB 0.004 38.043 38.460 -0.702 0.000 1.007 329 Y HN 0.463 nan 8.280 nan 0.000 0.542 330 L N -0.842 120.614 121.223 0.387 0.000 2.653 330 L HA 0.189 4.534 4.340 0.009 0.000 0.231 330 L C 2.225 179.205 176.870 0.183 0.000 1.153 330 L CA 0.019 55.072 54.840 0.354 0.000 0.933 330 L CB -0.235 42.118 42.059 0.489 0.000 1.175 330 L HN 0.200 nan 8.230 nan 0.000 0.473 331 A N 1.245 124.115 122.820 0.083 0.000 1.917 331 A HA -0.139 4.187 4.320 0.009 0.000 0.219 331 A C -0.205 177.196 177.584 -0.304 0.000 1.182 331 A CA 1.707 53.687 52.037 -0.095 0.000 0.633 331 A CB -1.526 17.368 19.000 -0.178 0.000 0.819 331 A HN 0.274 nan 8.150 nan 0.000 0.448 332 P HA -0.130 nan 4.420 nan 0.000 0.215 332 P C 1.051 178.089 177.300 -0.436 0.000 1.153 332 P CA 1.568 64.389 63.100 -0.464 0.000 0.853 332 P CB -0.052 31.389 31.700 -0.432 0.000 0.788 333 E N -1.237 118.625 120.200 -0.564 0.000 2.051 333 E HA -0.144 4.211 4.350 0.009 0.000 0.192 333 E C 1.699 177.531 176.600 -1.280 0.000 0.991 333 E CA 1.209 56.890 56.400 -1.199 0.000 0.799 333 E CB -0.960 27.740 29.700 -1.666 0.000 0.748 333 E HN 0.251 nan 8.360 nan 0.000 0.449 334 F N 0.119 119.686 119.950 -0.638 0.000 2.365 334 F HA -0.052 4.481 4.527 0.010 0.000 0.300 334 F C 1.752 177.479 175.800 -0.121 0.000 1.090 334 F CA 0.589 58.465 58.000 -0.207 0.000 1.408 334 F CB -0.015 38.901 39.000 -0.140 0.000 1.060 334 F HN -0.003 nan 8.300 nan 0.000 0.534 335 L N -0.709 120.476 121.223 -0.064 0.000 2.291 335 L HA -0.157 4.189 4.340 0.009 0.000 0.214 335 L C 1.663 178.510 176.870 -0.039 0.000 1.120 335 L CA 0.778 55.590 54.840 -0.047 0.000 0.799 335 L CB -0.403 41.585 42.059 -0.118 0.000 0.925 335 L HN 0.061 nan 8.230 nan 0.000 0.446 336 D N -0.990 119.339 120.400 -0.118 0.000 2.197 336 D HA -0.123 4.523 4.640 0.009 0.000 0.212 336 D C 1.989 178.371 176.300 0.136 0.000 0.963 336 D CA 0.749 54.718 54.000 -0.051 0.000 0.864 336 D CB -0.074 40.635 40.800 -0.153 0.000 1.009 336 D HN 0.216 nan 8.370 nan 0.000 0.479 337 W N 1.414 122.740 121.300 0.042 0.000 2.342 337 W HA -0.018 4.647 4.660 0.009 0.000 0.297 337 W C 2.066 178.715 176.519 0.215 0.000 1.213 337 W CA 0.365 57.783 57.345 0.122 0.000 1.251 337 W CB -1.034 28.506 29.460 0.132 0.000 1.136 337 W HN 0.020 nan 8.180 nan 0.000 0.526 338 L N 0.009 121.506 121.223 0.458 0.000 2.610 338 L HA -0.081 4.265 4.340 0.009 0.000 0.232 338 L C 1.747 178.744 176.870 0.213 0.000 1.149 338 L CA 0.557 55.616 54.840 0.365 0.000 0.872 338 L CB -0.492 41.759 42.059 0.320 0.000 0.992 338 L HN -0.197 nan 8.230 nan 0.000 0.447 339 D N 0.294 120.801 120.400 0.179 0.000 2.162 339 D HA -0.029 4.616 4.640 0.009 0.000 0.203 339 D C 0.827 177.186 176.300 0.097 0.000 0.967 339 D CA 0.792 54.860 54.000 0.114 0.000 0.840 339 D CB 0.303 41.156 40.800 0.088 0.000 0.972 339 D HN 0.492 nan 8.370 nan 0.000 0.482 340 E N 0.000 120.268 120.200 0.113 0.000 2.725 340 E HA 0.000 4.356 4.350 0.009 0.000 0.291 340 E CA 0.000 56.439 56.400 0.065 0.000 0.976 340 E CB 0.000 29.739 29.700 0.065 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440