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 1e2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNFTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.805 175.900 -0.158 0.000 1.272 1 Y CA 0.000 57.916 58.100 -0.307 0.000 1.940 1 Y CB 0.000 38.073 38.460 -0.646 0.000 1.050 2 P HA -0.172 nan 4.420 nan 0.000 0.216 2 P C 1.690 179.009 177.300 0.031 0.000 1.150 2 P CA 1.642 64.775 63.100 0.055 0.000 0.837 2 P CB 0.394 32.115 31.700 0.036 0.000 0.786 3 V N -1.418 118.485 119.914 -0.018 0.000 2.594 3 V HA -0.229 3.932 4.120 0.067 0.000 0.253 3 V C 1.826 178.026 176.094 0.176 0.000 1.069 3 V CA 1.717 64.012 62.300 -0.009 0.000 1.082 3 V CB -1.171 30.614 31.823 -0.064 0.000 0.680 3 V HN -0.068 nan 8.190 nan 0.000 0.469 4 F N 0.921 120.955 119.950 0.140 0.000 2.234 4 F HA 0.012 4.575 4.527 0.061 0.000 0.299 4 F C 2.437 178.344 175.800 0.177 0.000 1.087 4 F CA 0.936 59.027 58.000 0.152 0.000 1.340 4 F CB -1.519 37.585 39.000 0.173 0.000 1.031 4 F HN 0.279 nan 8.300 nan 0.000 0.500 5 A N -0.358 122.677 122.820 0.358 0.000 1.872 5 A HA -0.175 4.186 4.320 0.067 0.000 0.214 5 A C 2.159 179.920 177.584 0.294 0.000 1.187 5 A CA 1.161 53.425 52.037 0.380 0.000 0.614 5 A CB -0.815 18.340 19.000 0.258 0.000 0.826 5 A HN 0.367 nan 8.150 nan 0.000 0.442 6 Q N -0.470 119.294 119.800 -0.060 0.000 2.112 6 Q HA -0.263 4.118 4.340 0.067 0.000 0.206 6 Q C 2.176 178.116 176.000 -0.099 0.000 0.987 6 Q CA 1.992 57.538 55.803 -0.429 0.000 0.858 6 Q CB -0.209 28.242 28.738 -0.478 0.000 0.905 6 Q HN 0.778 nan 8.270 nan 0.000 0.420 7 Q N -0.611 119.208 119.800 0.032 0.000 2.331 7 Q HA 0.018 4.399 4.340 0.067 0.000 0.203 7 Q C 1.021 177.036 176.000 0.025 0.000 0.944 7 Q CA 0.541 56.370 55.803 0.043 0.000 0.892 7 Q CB 0.392 29.180 28.738 0.084 0.000 0.983 7 Q HN 0.370 nan 8.270 nan 0.000 0.482 8 N N -0.944 117.782 118.700 0.043 0.000 2.181 8 N HA 0.070 4.851 4.740 0.067 0.000 0.207 8 N C -0.898 174.375 175.510 -0.395 0.000 1.182 8 N CA 0.309 53.244 53.050 -0.191 0.000 0.893 8 N CB 0.945 39.251 38.487 -0.301 0.000 1.032 8 N HN 0.120 nan 8.380 nan 0.000 0.513 9 Y N -0.130 120.237 120.300 0.113 0.000 2.331 9 Y HA 0.479 5.064 4.550 0.058 0.000 0.326 9 Y C 0.820 176.851 175.900 0.218 0.000 1.020 9 Y CA -0.924 57.257 58.100 0.135 0.000 1.136 9 Y CB 1.541 40.081 38.460 0.134 0.000 1.157 9 Y HN -0.133 nan 8.280 nan 0.000 0.444 10 A N 2.196 125.173 122.820 0.261 0.000 1.933 10 A HA -0.148 4.213 4.320 0.067 0.000 0.218 10 A C 0.847 178.557 177.584 0.211 0.000 1.175 10 A CA 1.454 53.634 52.037 0.238 0.000 0.628 10 A CB -0.133 18.944 19.000 0.129 0.000 0.814 10 A HN 0.592 nan 8.150 nan 0.000 0.444 11 N N -0.537 118.241 118.700 0.130 0.000 2.443 11 N HA 0.277 5.057 4.740 0.067 0.000 0.269 11 N C -2.414 173.059 175.510 -0.063 0.000 0.985 11 N CA -2.142 50.892 53.050 -0.027 0.000 0.921 11 N CB 1.915 40.393 38.487 -0.014 0.000 1.195 11 N HN -0.014 nan 8.380 nan 0.000 0.492 12 P HA -0.009 nan 4.420 nan 0.000 0.242 12 P C -0.167 177.022 177.300 -0.186 0.000 1.197 12 P CA 0.461 63.425 63.100 -0.227 0.000 0.765 12 P CB 0.576 32.033 31.700 -0.405 0.000 0.936 13 R N 0.613 121.013 120.500 -0.168 0.000 2.534 13 R HA 0.290 4.670 4.340 0.067 0.000 0.301 13 R C -0.147 176.077 176.300 -0.125 0.000 0.961 13 R CA -0.539 55.462 56.100 -0.166 0.000 0.871 13 R CB 1.523 31.683 30.300 -0.233 0.000 1.170 13 R HN -0.068 nan 8.270 nan 0.000 0.446 14 E N 2.080 122.214 120.200 -0.109 0.000 2.312 14 E HA 0.225 4.615 4.350 0.067 0.000 0.259 14 E C 0.687 177.242 176.600 -0.076 0.000 1.122 14 E CA -0.070 56.289 56.400 -0.068 0.000 0.922 14 E CB 1.120 30.791 29.700 -0.049 0.000 1.109 14 E HN 0.750 nan 8.360 nan 0.000 0.442 15 A N 2.277 125.069 122.820 -0.047 0.000 1.958 15 A HA -0.258 4.102 4.320 0.067 0.000 0.221 15 A C 1.637 179.191 177.584 -0.050 0.000 1.178 15 A CA 2.261 54.272 52.037 -0.044 0.000 0.642 15 A CB -0.779 18.207 19.000 -0.022 0.000 0.816 15 A HN 0.698 nan 8.150 nan 0.000 0.453 16 N N -1.250 117.424 118.700 -0.044 0.000 2.461 16 N HA 0.240 5.021 4.740 0.067 0.000 0.188 16 N C 1.017 176.495 175.510 -0.054 0.000 1.134 16 N CA 1.360 54.387 53.050 -0.038 0.000 0.878 16 N CB -0.275 38.198 38.487 -0.023 0.000 0.972 16 N HN 0.907 nan 8.380 nan 0.000 0.456 17 G N -0.143 108.602 108.800 -0.092 0.000 2.213 17 G HA2 -0.306 3.695 3.960 0.067 0.000 0.236 17 G HA3 -0.306 3.695 3.960 0.067 0.000 0.236 17 G C 0.020 174.861 174.900 -0.099 0.000 0.991 17 G CA 0.033 45.053 45.100 -0.132 0.000 0.629 17 G HN 0.612 nan 8.290 nan 0.000 0.517 18 R N 0.916 121.380 120.500 -0.060 0.000 2.537 18 R HA 0.463 4.844 4.340 0.067 0.000 0.280 18 R C 0.262 176.532 176.300 -0.050 0.000 1.058 18 R CA -0.274 55.810 56.100 -0.026 0.000 1.057 18 R CB 0.018 30.306 30.300 -0.019 0.000 0.973 18 R HN 0.329 nan 8.270 nan 0.000 0.438 19 I N 5.035 125.613 120.570 0.012 0.000 2.428 19 I HA -0.042 4.169 4.170 0.067 0.000 0.289 19 I C 1.933 177.943 176.117 -0.179 0.000 1.019 19 I CA -0.426 60.853 61.300 -0.034 0.000 1.351 19 I CB 1.856 39.940 38.000 0.141 0.000 1.412 19 I HN 0.609 nan 8.210 nan 0.000 0.513 20 V N 2.261 121.987 119.914 -0.313 0.000 2.660 20 V HA -0.255 3.906 4.120 0.067 0.000 0.257 20 V C 1.979 177.767 176.094 -0.510 0.000 1.088 20 V CA 1.448 63.422 62.300 -0.543 0.000 1.106 20 V CB -1.312 29.898 31.823 -1.022 0.000 0.686 20 V HN 0.986 nan 8.190 nan 0.000 0.481 21 C N 1.264 120.224 119.300 -0.566 0.000 2.411 21 C HA 0.074 4.575 4.460 0.067 0.000 0.279 21 C C 3.206 177.827 174.990 -0.615 0.000 1.288 21 C CA 0.868 59.489 59.018 -0.662 0.000 1.764 21 C CB -1.848 25.118 27.740 -1.289 0.000 1.974 21 C HN 0.735 nan 8.230 nan 0.000 0.498 22 A N 1.314 123.746 122.820 -0.647 0.000 2.178 22 A HA -0.129 4.232 4.320 0.067 0.000 0.218 22 A C 1.748 179.251 177.584 -0.134 0.000 1.157 22 A CA 1.267 53.160 52.037 -0.240 0.000 0.689 22 A CB -0.479 18.519 19.000 -0.003 0.000 0.787 22 A HN 0.701 nan 8.150 nan 0.000 0.465 23 N N -1.095 117.503 118.700 -0.170 0.000 2.515 23 N HA -0.027 4.754 4.740 0.067 0.000 0.185 23 N C 0.869 176.326 175.510 -0.089 0.000 1.109 23 N CA 1.184 54.179 53.050 -0.092 0.000 0.903 23 N CB -0.068 38.389 38.487 -0.050 0.000 0.969 23 N HN 0.578 nan 8.380 nan 0.000 0.450 24 C N -1.667 117.550 119.300 -0.138 0.000 3.685 24 C HA 0.189 4.690 4.460 0.067 0.000 0.513 24 C C 0.444 175.242 174.990 -0.319 0.000 1.448 24 C CA -0.448 58.439 59.018 -0.219 0.000 2.275 24 C CB 0.102 27.687 27.740 -0.258 0.000 3.373 24 C HN 0.329 nan 8.230 nan 0.000 0.627 25 H N 2.428 121.417 119.070 -0.135 0.000 2.818 25 H HA 0.298 4.894 4.556 0.065 0.000 0.269 25 H C 0.797 176.102 175.328 -0.039 0.000 1.277 25 H CA 0.213 56.212 56.048 -0.083 0.000 1.290 25 H CB 0.415 30.116 29.762 -0.100 0.000 1.479 25 H HN 0.442 nan 8.280 nan 0.000 0.507 26 L N 0.955 122.184 121.223 0.011 0.000 2.478 26 L HA 0.116 4.497 4.340 0.067 0.000 0.223 26 L C 1.331 178.219 176.870 0.028 0.000 1.140 26 L CA 0.197 55.039 54.840 0.004 0.000 0.842 26 L CB -0.013 42.018 42.059 -0.046 0.000 0.953 26 L HN 0.341 nan 8.230 nan 0.000 0.452 27 A N 0.512 123.362 122.820 0.050 0.000 2.306 27 A HA 0.398 4.758 4.320 0.067 0.000 0.314 27 A C -0.255 177.374 177.584 0.076 0.000 1.164 27 A CA -0.309 51.752 52.037 0.039 0.000 0.822 27 A CB 0.813 19.820 19.000 0.011 0.000 1.130 27 A HN 0.241 nan 8.150 nan 0.000 0.496 28 Q N 1.660 121.488 119.800 0.046 0.000 2.278 28 Q HA 0.473 4.854 4.340 0.067 0.000 0.257 28 Q C -1.179 174.827 176.000 0.010 0.000 0.928 28 Q CA -0.135 55.687 55.803 0.031 0.000 0.932 28 Q CB 0.583 29.331 28.738 0.016 0.000 1.221 28 Q HN 0.615 nan 8.270 nan 0.000 0.434 29 K N 2.329 122.721 120.400 -0.014 0.000 2.565 29 K HA 0.451 4.812 4.320 0.067 0.000 0.249 29 K C -1.165 175.409 176.600 -0.044 0.000 0.958 29 K CA -0.625 55.658 56.287 -0.007 0.000 0.806 29 K CB 1.944 34.458 32.500 0.024 0.000 1.194 29 K HN 0.780 nan 8.250 nan 0.000 0.434 30 A N 2.119 124.926 122.820 -0.022 0.000 2.520 30 A HA 0.323 4.683 4.320 0.067 0.000 0.235 30 A C 0.248 177.829 177.584 -0.006 0.000 1.065 30 A CA -0.109 51.912 52.037 -0.027 0.000 0.764 30 A CB 0.046 19.045 19.000 -0.002 0.000 1.002 30 A HN 0.529 nan 8.150 nan 0.000 0.502 31 V N -0.704 119.212 119.914 0.002 0.000 3.141 31 V HA 0.905 5.066 4.120 0.067 0.000 0.312 31 V C -0.622 175.544 176.094 0.121 0.000 1.157 31 V CA -0.871 61.487 62.300 0.095 0.000 1.041 31 V CB 1.830 33.744 31.823 0.151 0.000 1.071 31 V HN 0.941 nan 8.190 nan 0.000 0.441 32 E N 0.806 121.091 120.200 0.142 0.000 2.367 32 E HA 0.722 5.112 4.350 0.067 0.000 0.273 32 E C -1.532 175.035 176.600 -0.056 0.000 0.903 32 E CA -0.657 55.776 56.400 0.055 0.000 0.764 32 E CB 3.265 32.976 29.700 0.018 0.000 1.252 32 E HN 0.846 nan 8.360 nan 0.000 0.446 33 I N 0.975 121.489 120.570 -0.095 0.000 2.656 33 I HA 0.357 4.568 4.170 0.067 0.000 0.292 33 I C -1.690 174.355 176.117 -0.119 0.000 1.144 33 I CA -0.366 60.798 61.300 -0.227 0.000 1.038 33 I CB 1.833 39.645 38.000 -0.313 0.000 1.244 33 I HN 0.580 nan 8.210 nan 0.000 0.420 34 E N 7.146 127.277 120.200 -0.114 0.000 2.292 34 E HA 0.669 5.060 4.350 0.067 0.000 0.272 34 E C -1.897 174.686 176.600 -0.028 0.000 0.881 34 E CA -0.654 55.712 56.400 -0.057 0.000 0.754 34 E CB 2.474 32.151 29.700 -0.038 0.000 1.201 34 E HN 0.512 nan 8.360 nan 0.000 0.425 35 V N 0.488 120.402 119.914 -0.001 0.000 3.159 35 V HA 0.679 4.839 4.120 0.067 0.000 0.308 35 V C -2.732 173.371 176.094 0.015 0.000 1.190 35 V CA -2.251 60.088 62.300 0.064 0.000 1.037 35 V CB 1.001 32.887 31.823 0.106 0.000 1.060 35 V HN 0.591 nan 8.190 nan 0.000 0.437 36 P HA 0.215 nan 4.420 nan 0.000 0.269 36 P C 0.530 177.781 177.300 -0.081 0.000 1.215 36 P CA -0.135 62.942 63.100 -0.039 0.000 0.780 36 P CB 0.394 32.060 31.700 -0.056 0.000 0.898 37 Q N 1.156 120.921 119.800 -0.059 0.000 2.364 37 Q HA 0.087 4.467 4.340 0.067 0.000 0.207 37 Q C 0.135 176.092 176.000 -0.071 0.000 0.970 37 Q CA 0.672 56.439 55.803 -0.059 0.000 0.888 37 Q CB 0.050 28.765 28.738 -0.039 0.000 0.951 37 Q HN 0.396 nan 8.270 nan 0.000 0.469 38 A N 0.389 123.158 122.820 -0.085 0.000 2.606 38 A HA 0.646 5.006 4.320 0.067 0.000 0.293 38 A C -1.151 176.361 177.584 -0.119 0.000 1.082 38 A CA -0.292 51.698 52.037 -0.079 0.000 0.685 38 A CB 2.181 21.161 19.000 -0.034 0.000 1.284 38 A HN 0.467 nan 8.150 nan 0.000 0.408 39 V N -0.744 119.104 119.914 -0.110 0.000 2.932 39 V HA 0.754 4.915 4.120 0.067 0.000 0.307 39 V C -0.625 175.461 176.094 -0.013 0.000 1.147 39 V CA -0.853 61.377 62.300 -0.118 0.000 0.951 39 V CB 1.131 32.745 31.823 -0.348 0.000 1.031 39 V HN 0.915 nan 8.190 nan 0.000 0.426 40 L N 2.881 124.112 121.223 0.014 0.000 2.466 40 L HA 0.513 4.893 4.340 0.067 0.000 0.257 40 L C -2.129 174.772 176.870 0.053 0.000 1.189 40 L CA -1.653 53.218 54.840 0.052 0.000 0.813 40 L CB 1.076 43.158 42.059 0.039 0.000 1.118 40 L HN 0.453 nan 8.230 nan 0.000 0.471 41 P HA -0.010 nan 4.420 nan 0.000 0.269 41 P C -0.519 176.785 177.300 0.006 0.000 1.215 41 P CA 0.076 63.195 63.100 0.031 0.000 0.780 41 P CB 0.318 32.073 31.700 0.092 0.000 0.898 42 D N -0.242 120.134 120.400 -0.038 0.000 2.686 42 D HA -0.161 4.519 4.640 0.067 0.000 0.235 42 D C -1.003 175.305 176.300 0.014 0.000 1.160 42 D CA 1.187 55.173 54.000 -0.024 0.000 0.645 42 D CB -1.370 39.421 40.800 -0.015 0.000 1.039 42 D HN 0.212 nan 8.370 nan 0.000 0.423 43 T N -0.385 114.197 114.554 0.046 0.000 2.876 43 T HA 0.556 4.946 4.350 0.067 0.000 0.289 43 T C -0.084 174.715 174.700 0.164 0.000 1.014 43 T CA -0.692 61.462 62.100 0.090 0.000 0.986 43 T CB 2.046 70.969 68.868 0.093 0.000 1.021 43 T HN -0.054 nan 8.240 nan 0.000 0.458 44 V N 4.856 124.844 119.914 0.124 0.000 2.461 44 V HA 0.590 4.750 4.120 0.067 0.000 0.275 44 V C -0.365 175.842 176.094 0.188 0.000 1.047 44 V CA -0.343 62.017 62.300 0.100 0.000 0.955 44 V CB -0.311 31.528 31.823 0.026 0.000 0.988 44 V HN 0.799 nan 8.190 nan 0.000 0.471 45 F N 2.295 122.257 119.950 0.020 0.000 2.664 45 F HA 0.861 5.428 4.527 0.066 0.000 0.329 45 F C -0.370 175.431 175.800 0.002 0.000 1.090 45 F CA -1.538 56.472 58.000 0.018 0.000 0.978 45 F CB 1.437 40.457 39.000 0.033 0.000 1.378 45 F HN 0.398 nan 8.300 nan 0.000 0.495 46 E N 0.728 120.978 120.200 0.083 0.000 2.195 46 E HA 0.686 5.076 4.350 0.067 0.000 0.271 46 E C -1.272 175.332 176.600 0.007 0.000 0.923 46 E CA -1.363 55.003 56.400 -0.056 0.000 0.790 46 E CB 2.068 31.769 29.700 0.001 0.000 1.155 46 E HN 0.865 nan 8.360 nan 0.000 0.402 47 A N 2.402 125.150 122.820 -0.121 0.000 2.287 47 A HA 0.503 4.864 4.320 0.067 0.000 0.317 47 A C -0.693 176.816 177.584 -0.125 0.000 1.220 47 A CA -0.649 51.330 52.037 -0.097 0.000 0.835 47 A CB 0.781 19.676 19.000 -0.175 0.000 1.180 47 A HN 0.382 nan 8.150 nan 0.000 0.500 48 V N 4.767 124.619 119.914 -0.103 0.000 2.370 48 V HA 0.438 4.598 4.120 0.067 0.000 0.283 48 V C 0.014 176.004 176.094 -0.174 0.000 1.023 48 V CA -0.242 62.000 62.300 -0.096 0.000 0.857 48 V CB 0.851 32.647 31.823 -0.044 0.000 0.985 48 V HN 0.775 nan 8.190 nan 0.000 0.443 49 I N 1.425 121.876 120.570 -0.198 0.000 2.493 49 I HA 0.785 4.996 4.170 0.067 0.000 0.298 49 I C -0.563 175.502 176.117 -0.087 0.000 0.998 49 I CA -0.616 60.489 61.300 -0.324 0.000 1.137 49 I CB 2.189 39.804 38.000 -0.641 0.000 1.310 49 I HN 0.355 nan 8.210 nan 0.000 0.445 50 E N 6.262 126.446 120.200 -0.028 0.000 2.199 50 E HA 0.494 4.885 4.350 0.067 0.000 0.265 50 E C -1.157 175.541 176.600 0.163 0.000 0.882 50 E CA -0.620 55.823 56.400 0.072 0.000 0.759 50 E CB 2.774 32.501 29.700 0.045 0.000 1.148 50 E HN 0.567 nan 8.360 nan 0.000 0.412 51 L N 4.081 125.414 121.223 0.184 0.000 2.637 51 L HA 0.254 4.635 4.340 0.067 0.000 0.241 51 L C -2.269 174.743 176.870 0.236 0.000 1.398 51 L CA -1.404 53.560 54.840 0.207 0.000 0.895 51 L CB 0.764 42.958 42.059 0.226 0.000 1.183 51 L HN 0.162 nan 8.230 nan 0.000 0.497 52 P HA 0.213 nan 4.420 nan 0.000 0.271 52 P C -1.175 176.283 177.300 0.262 0.000 1.218 52 P CA 0.116 63.311 63.100 0.157 0.000 0.780 52 P CB 1.011 32.758 31.700 0.079 0.000 0.901 53 Y N -1.638 118.685 120.300 0.039 0.000 2.702 53 Y HA 0.374 4.965 4.550 0.068 0.000 0.336 53 Y C -1.359 174.563 175.900 0.036 0.000 1.203 53 Y CA -1.492 56.632 58.100 0.040 0.000 1.072 53 Y CB 0.065 38.556 38.460 0.051 0.000 1.327 53 Y HN 0.161 nan 8.280 nan 0.000 0.456 54 D N 2.076 122.526 120.400 0.083 0.000 2.359 54 D HA 0.164 4.844 4.640 0.067 0.000 0.250 54 D C 0.179 176.444 176.300 -0.059 0.000 1.264 54 D CA 0.124 54.114 54.000 -0.017 0.000 0.911 54 D CB 1.018 41.859 40.800 0.069 0.000 1.056 54 D HN 0.685 nan 8.370 nan 0.000 0.499 55 K N 2.209 122.439 120.400 -0.283 0.000 2.504 55 K HA -0.049 4.311 4.320 0.067 0.000 0.195 55 K C 1.358 177.952 176.600 -0.009 0.000 1.036 55 K CA 0.468 56.628 56.287 -0.212 0.000 0.984 55 K CB 0.430 32.752 32.500 -0.295 0.000 0.788 55 K HN 0.430 nan 8.250 nan 0.000 0.488 56 Q N 0.082 119.886 119.800 0.005 0.000 2.398 56 Q HA 0.045 4.425 4.340 0.067 0.000 0.204 56 Q C 0.253 176.292 176.000 0.065 0.000 0.932 56 Q CA 0.470 56.291 55.803 0.030 0.000 0.916 56 Q CB 0.540 29.287 28.738 0.015 0.000 1.024 56 Q HN 0.047 nan 8.270 nan 0.000 0.504 57 V N 3.178 123.152 119.914 0.100 0.000 2.406 57 V HA 0.139 4.300 4.120 0.067 0.000 0.272 57 V C 0.345 176.527 176.094 0.148 0.000 1.043 57 V CA -0.467 61.904 62.300 0.119 0.000 0.915 57 V CB 1.099 32.998 31.823 0.126 0.000 0.988 57 V HN -0.013 nan 8.190 nan 0.000 0.466 58 K N 4.417 124.889 120.400 0.120 0.000 2.098 58 K HA 0.423 4.783 4.320 0.067 0.000 0.257 58 K C 0.008 176.690 176.600 0.136 0.000 0.999 58 K CA -0.369 55.985 56.287 0.112 0.000 0.924 58 K CB 1.427 33.975 32.500 0.080 0.000 1.028 58 K HN 0.895 nan 8.250 nan 0.000 0.466 59 Q N -1.160 118.696 119.800 0.093 0.000 2.306 59 Q HA 0.523 4.903 4.340 0.067 0.000 0.269 59 Q C -0.804 175.165 176.000 -0.050 0.000 1.053 59 Q CA -1.053 54.804 55.803 0.089 0.000 0.879 59 Q CB 1.187 29.869 28.738 -0.092 0.000 1.344 59 Q HN 0.130 nan 8.270 nan 0.000 0.464 60 V N 2.373 122.199 119.914 -0.147 0.000 2.498 60 V HA 0.216 4.377 4.120 0.067 0.000 0.279 60 V C 0.244 176.136 176.094 -0.337 0.000 1.048 60 V CA -0.396 61.832 62.300 -0.120 0.000 0.967 60 V CB 0.506 32.409 31.823 0.133 0.000 0.988 60 V HN 0.604 nan 8.190 nan 0.000 0.473 61 L N 3.626 124.756 121.223 -0.155 0.000 2.448 61 L HA 0.463 4.843 4.340 0.067 0.000 0.258 61 L C 1.811 178.644 176.870 -0.063 0.000 1.104 61 L CA -0.288 54.474 54.840 -0.129 0.000 0.800 61 L CB 0.529 42.553 42.059 -0.059 0.000 1.241 61 L HN 0.692 nan 8.230 nan 0.000 0.472 62 A N 0.957 123.767 122.820 -0.017 0.000 2.024 62 A HA -0.190 4.170 4.320 0.067 0.000 0.220 62 A C 1.571 179.180 177.584 0.042 0.000 1.164 62 A CA 1.932 53.997 52.037 0.047 0.000 0.643 62 A CB -0.928 18.127 19.000 0.092 0.000 0.806 62 A HN 0.935 nan 8.150 nan 0.000 0.451 63 N N -1.474 117.239 118.700 0.021 0.000 2.461 63 N HA 0.279 5.060 4.740 0.067 0.000 0.188 63 N C 1.017 176.533 175.510 0.010 0.000 1.134 63 N CA 1.194 54.254 53.050 0.016 0.000 0.878 63 N CB -0.205 38.289 38.487 0.011 0.000 0.972 63 N HN 0.702 nan 8.380 nan 0.000 0.456 64 G N -0.852 107.956 108.800 0.013 0.000 2.199 64 G HA2 -0.324 3.676 3.960 0.067 0.000 0.254 64 G HA3 -0.324 3.676 3.960 0.067 0.000 0.254 64 G C 0.052 174.962 174.900 0.016 0.000 0.982 64 G CA 0.443 45.553 45.100 0.017 0.000 0.632 64 G HN 0.504 nan 8.290 nan 0.000 0.529 65 K N -0.003 120.401 120.400 0.007 0.000 2.179 65 K HA 0.608 4.968 4.320 0.067 0.000 0.238 65 K C 0.120 176.726 176.600 0.009 0.000 1.033 65 K CA -0.668 55.625 56.287 0.011 0.000 0.926 65 K CB 0.499 33.003 32.500 0.007 0.000 1.151 65 K HN -0.064 nan 8.250 nan 0.000 0.492 66 K N 0.625 121.035 120.400 0.018 0.000 2.138 66 K HA 0.524 4.884 4.320 0.067 0.000 0.263 66 K C -0.039 176.568 176.600 0.013 0.000 0.965 66 K CA -0.495 55.805 56.287 0.022 0.000 0.868 66 K CB 1.645 34.171 32.500 0.043 0.000 1.083 66 K HN 0.880 nan 8.250 nan 0.000 0.443 67 G N 1.075 109.877 108.800 0.004 0.000 2.606 67 G HA2 0.239 4.239 3.960 0.067 0.000 0.300 67 G HA3 0.239 4.239 3.960 0.067 0.000 0.300 67 G C -1.355 173.557 174.900 0.020 0.000 1.360 67 G CA -0.657 44.449 45.100 0.010 0.000 0.783 67 G HN 0.384 nan 8.290 nan 0.000 0.484 68 D N -0.441 119.979 120.400 0.033 0.000 2.368 68 D HA 0.395 5.075 4.640 0.067 0.000 0.240 68 D C -0.056 176.264 176.300 0.034 0.000 1.169 68 D CA 0.209 54.246 54.000 0.062 0.000 0.906 68 D CB 1.550 42.394 40.800 0.073 0.000 1.187 68 D HN 0.028 nan 8.370 nan 0.000 0.435 69 L N 1.633 122.887 121.223 0.052 0.000 2.343 69 L HA 0.278 4.658 4.340 0.067 0.000 0.275 69 L C 0.367 177.224 176.870 -0.021 0.000 1.056 69 L CA -0.252 54.558 54.840 -0.051 0.000 0.804 69 L CB 0.787 42.703 42.059 -0.237 0.000 1.203 69 L HN 0.245 nan 8.230 nan 0.000 0.440 70 N N -0.202 118.476 118.700 -0.037 0.000 2.362 70 N HA 0.795 5.576 4.740 0.067 0.000 0.299 70 N C -1.177 174.326 175.510 -0.011 0.000 1.170 70 N CA -0.813 52.250 53.050 0.022 0.000 0.825 70 N CB 2.345 40.866 38.487 0.055 0.000 1.299 70 N HN 0.396 nan 8.380 nan 0.000 0.502 71 V N -2.475 117.468 119.914 0.049 0.000 3.126 71 V HA 1.056 5.217 4.120 0.067 0.000 0.314 71 V C 0.115 176.241 176.094 0.053 0.000 1.138 71 V CA -0.619 61.705 62.300 0.039 0.000 1.034 71 V CB 1.384 33.270 31.823 0.104 0.000 1.075 71 V HN 0.758 nan 8.190 nan 0.000 0.442 72 G N 1.419 110.247 108.800 0.046 0.000 2.559 72 G HA2 0.817 4.817 3.960 0.067 0.000 0.291 72 G HA3 0.817 4.817 3.960 0.067 0.000 0.291 72 G C -1.349 173.598 174.900 0.078 0.000 1.424 72 G CA -0.301 44.832 45.100 0.055 0.000 0.786 72 G HN 1.913 nan 8.290 nan 0.000 0.485 73 M N -1.313 118.350 119.600 0.106 0.000 2.833 73 M HA 0.829 5.349 4.480 0.067 0.000 0.270 73 M C -1.991 174.389 176.300 0.132 0.000 1.209 73 M CA -1.072 54.294 55.300 0.110 0.000 0.826 73 M CB 1.648 34.421 32.600 0.289 0.000 1.657 73 M HN 1.280 nan 8.290 nan 0.000 0.492 74 V N 1.610 121.583 119.914 0.098 0.000 2.638 74 V HA 0.879 5.039 4.120 0.067 0.000 0.306 74 V C -2.237 173.958 176.094 0.169 0.000 1.052 74 V CA -0.654 61.729 62.300 0.138 0.000 0.885 74 V CB 2.040 33.934 31.823 0.119 0.000 0.999 74 V HN 1.069 nan 8.190 nan 0.000 0.424 75 L N 7.766 129.100 121.223 0.185 0.000 2.372 75 L HA 0.681 5.061 4.340 0.067 0.000 0.274 75 L C -0.896 176.036 176.870 0.103 0.000 0.988 75 L CA 0.032 54.994 54.840 0.203 0.000 0.833 75 L CB 1.565 43.711 42.059 0.144 0.000 1.236 75 L HN 0.638 nan 8.230 nan 0.000 0.410 76 I N 6.529 127.169 120.570 0.117 0.000 2.306 76 I HA 0.324 4.534 4.170 0.067 0.000 0.288 76 I C -0.363 175.780 176.117 0.043 0.000 1.036 76 I CA -0.230 61.123 61.300 0.089 0.000 1.221 76 I CB 0.741 38.839 38.000 0.164 0.000 1.385 76 I HN 0.501 nan 8.210 nan 0.000 0.472 77 L N 7.526 128.739 121.223 -0.017 0.000 2.387 77 L HA 0.577 4.958 4.340 0.067 0.000 0.266 77 L C -2.274 174.523 176.870 -0.122 0.000 1.059 77 L CA -1.999 52.763 54.840 -0.130 0.000 0.801 77 L CB 0.738 42.742 42.059 -0.092 0.000 1.223 77 L HN 0.260 nan 8.230 nan 0.000 0.456 78 P HA 0.084 nan 4.420 nan 0.000 0.272 78 P C -0.993 176.321 177.300 0.024 0.000 1.223 78 P CA -0.441 62.552 63.100 -0.179 0.000 0.784 78 P CB 0.407 31.789 31.700 -0.529 0.000 0.923 79 E N 0.699 120.915 120.200 0.027 0.000 2.452 79 E HA 0.211 4.601 4.350 0.067 0.000 0.261 79 E C 1.139 177.772 176.600 0.055 0.000 0.987 79 E CA 1.143 57.572 56.400 0.049 0.000 0.926 79 E CB -0.182 29.540 29.700 0.037 0.000 0.934 79 E HN 0.781 nan 8.360 nan 0.000 0.452 80 G N 2.870 111.693 108.800 0.038 0.000 2.313 80 G HA2 -0.260 3.741 3.960 0.067 0.000 0.215 80 G HA3 -0.260 3.741 3.960 0.067 0.000 0.215 80 G C -0.102 174.738 174.900 -0.100 0.000 1.023 80 G CA -0.519 44.545 45.100 -0.060 0.000 0.626 80 G HN 0.413 nan 8.290 nan 0.000 0.503 81 F N 2.164 122.056 119.950 -0.096 0.000 2.384 81 F HA 0.720 5.285 4.527 0.063 0.000 0.338 81 F C 0.826 176.597 175.800 -0.048 0.000 1.103 81 F CA -0.088 57.881 58.000 -0.053 0.000 1.157 81 F CB 1.199 40.177 39.000 -0.036 0.000 1.167 81 F HN 0.178 nan 8.300 nan 0.000 0.529 82 E N 1.020 121.279 120.200 0.100 0.000 2.449 82 E HA 0.364 4.754 4.350 0.067 0.000 0.278 82 E C -1.698 174.891 176.600 -0.018 0.000 0.992 82 E CA -1.380 55.040 56.400 0.033 0.000 0.807 82 E CB 2.430 32.137 29.700 0.011 0.000 1.350 82 E HN 0.378 nan 8.360 nan 0.000 0.462 83 L N 1.684 122.887 121.223 -0.033 0.000 2.490 83 L HA 0.280 4.660 4.340 0.067 0.000 0.274 83 L C -0.433 176.410 176.870 -0.044 0.000 1.201 83 L CA 0.373 55.174 54.840 -0.065 0.000 0.869 83 L CB 0.361 42.408 42.059 -0.021 0.000 1.123 83 L HN 0.604 nan 8.230 nan 0.000 0.484 84 A N 7.683 130.462 122.820 -0.069 0.000 2.450 84 A HA 0.475 4.836 4.320 0.067 0.000 0.255 84 A C -2.227 175.354 177.584 -0.004 0.000 1.096 84 A CA -1.074 50.938 52.037 -0.042 0.000 0.778 84 A CB -0.807 18.156 19.000 -0.061 0.000 1.031 84 A HN 0.702 nan 8.150 nan 0.000 0.494 85 P HA 0.157 nan 4.420 nan 0.000 0.271 85 P C -2.250 175.063 177.300 0.022 0.000 1.218 85 P CA -1.309 61.803 63.100 0.020 0.000 0.780 85 P CB 0.388 32.097 31.700 0.015 0.000 0.901 86 P HA -0.237 nan 4.420 nan 0.000 0.218 86 P C 1.211 178.523 177.300 0.021 0.000 1.154 86 P CA 1.801 64.919 63.100 0.030 0.000 0.872 86 P CB -0.243 31.476 31.700 0.032 0.000 0.790 87 D N -1.396 119.014 120.400 0.017 0.000 2.309 87 D HA -0.167 4.513 4.640 0.067 0.000 0.212 87 D C 1.447 177.755 176.300 0.012 0.000 0.968 87 D CA 0.929 54.938 54.000 0.014 0.000 0.882 87 D CB -0.382 40.425 40.800 0.012 0.000 0.918 87 D HN 0.158 nan 8.370 nan 0.000 0.503 88 R N 0.339 120.846 120.500 0.012 0.000 2.312 88 R HA 0.200 4.580 4.340 0.067 0.000 0.205 88 R C 0.161 176.468 176.300 0.011 0.000 0.904 88 R CA -0.067 56.039 56.100 0.010 0.000 1.052 88 R CB 0.631 30.935 30.300 0.006 0.000 1.014 88 R HN 0.107 nan 8.270 nan 0.000 0.503 89 V N 4.297 124.218 119.914 0.013 0.000 2.385 89 V HA 0.213 4.373 4.120 0.067 0.000 0.269 89 V C -2.128 173.977 176.094 0.018 0.000 1.043 89 V CA -1.908 60.400 62.300 0.014 0.000 0.906 89 V CB 1.195 33.028 31.823 0.018 0.000 0.995 89 V HN -0.044 nan 8.190 nan 0.000 0.467 90 P HA 0.087 nan 4.420 nan 0.000 0.267 90 P C 0.784 178.097 177.300 0.021 0.000 1.200 90 P CA 0.127 63.239 63.100 0.020 0.000 0.772 90 P CB 0.773 32.486 31.700 0.022 0.000 0.855 91 A N 3.072 125.904 122.820 0.020 0.000 1.948 91 A HA -0.256 4.104 4.320 0.067 0.000 0.220 91 A C 1.799 179.397 177.584 0.023 0.000 1.177 91 A CA 1.848 53.898 52.037 0.021 0.000 0.636 91 A CB -1.086 17.924 19.000 0.018 0.000 0.815 91 A HN 0.557 nan 8.150 nan 0.000 0.449 92 E N -0.004 120.209 120.200 0.022 0.000 2.118 92 E HA -0.142 4.249 4.350 0.067 0.000 0.195 92 E C 1.731 178.347 176.600 0.027 0.000 0.992 92 E CA 1.103 57.517 56.400 0.023 0.000 0.804 92 E CB -0.252 29.461 29.700 0.021 0.000 0.741 92 E HN 0.599 nan 8.360 nan 0.000 0.458 93 I N 0.608 121.195 120.570 0.028 0.000 2.480 93 I HA -0.095 4.115 4.170 0.067 0.000 0.251 93 I C 1.752 177.893 176.117 0.039 0.000 1.124 93 I CA 0.951 62.269 61.300 0.030 0.000 1.444 93 I CB -0.737 37.276 38.000 0.023 0.000 1.098 93 I HN 0.081 nan 8.210 nan 0.000 0.428 94 K N 0.749 121.172 120.400 0.038 0.000 2.147 94 K HA -0.226 4.135 4.320 0.067 0.000 0.205 94 K C 1.974 178.604 176.600 0.050 0.000 1.049 94 K CA 1.360 57.675 56.287 0.046 0.000 0.936 94 K CB -0.075 32.448 32.500 0.038 0.000 0.722 94 K HN 0.344 nan 8.250 nan 0.000 0.446 95 E N 1.458 121.683 120.200 0.042 0.000 2.077 95 E HA -0.187 4.203 4.350 0.067 0.000 0.193 95 E C 1.586 178.218 176.600 0.054 0.000 0.989 95 E CA 1.265 57.691 56.400 0.043 0.000 0.800 95 E CB 0.223 29.943 29.700 0.033 0.000 0.746 95 E HN 0.168 nan 8.360 nan 0.000 0.452 96 K N -0.084 120.348 120.400 0.054 0.000 2.155 96 K HA -0.059 4.302 4.320 0.067 0.000 0.203 96 K C 2.097 178.752 176.600 0.092 0.000 1.052 96 K CA 0.976 57.300 56.287 0.063 0.000 0.948 96 K CB 0.210 32.739 32.500 0.049 0.000 0.728 96 K HN 0.060 nan 8.250 nan 0.000 0.448 97 V N 0.599 120.571 119.914 0.096 0.000 2.379 97 V HA -0.082 4.079 4.120 0.067 0.000 0.245 97 V C 1.336 177.508 176.094 0.129 0.000 1.044 97 V CA 1.469 63.847 62.300 0.130 0.000 1.036 97 V CB -0.937 30.970 31.823 0.139 0.000 0.664 97 V HN 0.671 nan 8.190 nan 0.000 0.453 98 G N 0.257 109.123 108.800 0.109 0.000 2.642 98 G HA2 -0.329 3.671 3.960 0.067 0.000 0.231 98 G HA3 -0.329 3.671 3.960 0.067 0.000 0.231 98 G C -0.021 174.927 174.900 0.079 0.000 1.338 98 G CA 0.198 45.374 45.100 0.127 0.000 0.883 98 G HN 0.514 nan 8.290 nan 0.000 0.570 99 N N 0.609 119.377 118.700 0.112 0.000 3.210 99 N HA 0.375 5.155 4.740 0.067 0.000 0.314 99 N C 0.036 175.496 175.510 -0.083 0.000 1.291 99 N CA 0.183 53.262 53.050 0.047 0.000 1.202 99 N CB -0.724 37.827 38.487 0.107 0.000 1.475 99 N HN 0.541 nan 8.380 nan 0.000 0.554 100 L N 1.062 122.176 121.223 -0.182 0.000 2.346 100 L HA 0.371 4.752 4.340 0.067 0.000 0.274 100 L C -0.982 175.707 176.870 -0.302 0.000 1.007 100 L CA -1.282 53.319 54.840 -0.398 0.000 0.818 100 L CB 1.403 43.047 42.059 -0.691 0.000 1.284 100 L HN 0.152 nan 8.230 nan 0.000 0.424 101 Y N 2.987 123.029 120.300 -0.429 0.000 2.587 101 Y HA 0.392 4.983 4.550 0.068 0.000 0.328 101 Y C -1.113 174.622 175.900 -0.275 0.000 0.980 101 Y CA -1.163 56.775 58.100 -0.270 0.000 1.272 101 Y CB 0.183 38.550 38.460 -0.154 0.000 1.094 101 Y HN 0.297 nan 8.280 nan 0.000 0.503 102 Y N 4.832 124.969 120.300 -0.273 0.000 2.359 102 Y HA 0.260 4.849 4.550 0.065 0.000 0.334 102 Y C 0.523 176.099 175.900 -0.540 0.000 1.058 102 Y CA -0.048 57.855 58.100 -0.328 0.000 1.244 102 Y CB 0.902 39.273 38.460 -0.148 0.000 1.187 102 Y HN 0.538 nan 8.280 nan 0.000 0.510 103 Q N 6.507 126.086 119.800 -0.367 0.000 2.342 103 Q HA 0.456 4.836 4.340 0.067 0.000 0.267 103 Q C -2.817 173.134 176.000 -0.082 0.000 1.038 103 Q CA -2.664 52.930 55.803 -0.349 0.000 0.832 103 Q CB 2.268 30.732 28.738 -0.456 0.000 1.323 103 Q HN 0.299 nan 8.270 nan 0.000 0.448 104 P HA -0.067 nan 4.420 nan 0.000 0.271 104 P C -0.300 177.054 177.300 0.090 0.000 1.218 104 P CA 0.066 63.199 63.100 0.055 0.000 0.780 104 P CB 0.585 32.319 31.700 0.057 0.000 0.901 105 Y N 2.548 122.857 120.300 0.015 0.000 2.193 105 Y HA -0.191 4.374 4.550 0.025 0.000 0.285 105 Y C 1.171 177.092 175.900 0.034 0.000 1.166 105 Y CA 2.223 60.340 58.100 0.028 0.000 1.181 105 Y CB 0.181 38.664 38.460 0.039 0.000 0.976 105 Y HN 0.565 nan 8.280 nan 0.000 0.520 106 S N -3.372 112.420 115.700 0.153 0.000 2.565 106 S HA 0.350 4.861 4.470 0.067 0.000 0.269 106 S C -2.413 172.235 174.600 0.081 0.000 1.153 106 S CA -1.072 57.176 58.200 0.080 0.000 0.835 106 S CB 1.723 64.994 63.200 0.119 0.000 1.122 106 S HN -0.209 nan 8.310 nan 0.000 0.462 107 P HA -0.032 nan 4.420 nan 0.000 0.219 107 P C 0.369 177.702 177.300 0.055 0.000 1.146 107 P CA 1.295 64.426 63.100 0.052 0.000 0.808 107 P CB -0.021 31.703 31.700 0.041 0.000 0.779 108 E N -1.416 118.822 120.200 0.064 0.000 2.479 108 E HA 0.033 4.424 4.350 0.067 0.000 0.193 108 E C 0.388 177.030 176.600 0.070 0.000 1.049 108 E CA 0.343 56.779 56.400 0.060 0.000 0.870 108 E CB -0.165 29.569 29.700 0.057 0.000 0.944 108 E HN 0.366 nan 8.360 nan 0.000 0.492 109 Q N 0.276 120.130 119.800 0.090 0.000 2.943 109 Q HA 0.256 4.636 4.340 0.067 0.000 0.327 109 Q C 0.100 176.154 176.000 0.090 0.000 0.937 109 Q CA -0.128 55.732 55.803 0.095 0.000 0.914 109 Q CB 0.811 29.631 28.738 0.137 0.000 1.339 109 Q HN 0.028 nan 8.270 nan 0.000 0.417 110 K N 0.659 121.098 120.400 0.066 0.000 2.442 110 K HA -0.087 4.274 4.320 0.067 0.000 0.198 110 K C 1.244 177.875 176.600 0.053 0.000 1.042 110 K CA 0.799 57.120 56.287 0.056 0.000 0.958 110 K CB 0.171 32.696 32.500 0.042 0.000 0.766 110 K HN 0.421 nan 8.250 nan 0.000 0.474 111 N N 0.824 119.558 118.700 0.056 0.000 2.398 111 N HA -0.032 4.749 4.740 0.067 0.000 0.188 111 N C 0.175 175.710 175.510 0.041 0.000 1.122 111 N CA 0.306 53.390 53.050 0.057 0.000 0.866 111 N CB 0.275 38.799 38.487 0.062 0.000 0.970 111 N HN 0.118 nan 8.380 nan 0.000 0.462 112 I N 1.549 122.150 120.570 0.052 0.000 2.389 112 I HA 0.341 4.552 4.170 0.067 0.000 0.288 112 I C -0.579 175.598 176.117 0.099 0.000 0.999 112 I CA -0.710 60.621 61.300 0.052 0.000 1.129 112 I CB 1.734 39.733 38.000 -0.003 0.000 1.288 112 I HN -0.174 nan 8.210 nan 0.000 0.444 113 L N 7.037 128.308 121.223 0.080 0.000 2.342 113 L HA 0.778 5.158 4.340 0.067 0.000 0.271 113 L C -0.372 176.579 176.870 0.135 0.000 1.008 113 L CA -1.035 53.853 54.840 0.080 0.000 0.818 113 L CB 2.092 44.144 42.059 -0.011 0.000 1.296 113 L HN 0.376 nan 8.230 nan 0.000 0.427 114 V N 0.457 120.449 119.914 0.131 0.000 3.102 114 V HA 0.878 5.038 4.120 0.067 0.000 0.312 114 V C -0.937 175.220 176.094 0.105 0.000 1.135 114 V CA -0.752 61.629 62.300 0.135 0.000 1.022 114 V CB 2.244 34.130 31.823 0.105 0.000 1.056 114 V HN 0.530 nan 8.190 nan 0.000 0.436 115 V N 0.877 120.846 119.914 0.091 0.000 3.120 115 V HA 0.990 5.150 4.120 0.067 0.000 0.303 115 V C 0.079 176.167 176.094 -0.010 0.000 1.238 115 V CA 0.740 63.032 62.300 -0.014 0.000 1.008 115 V CB 1.783 33.584 31.823 -0.038 0.000 1.064 115 V HN 2.642 nan 8.190 nan 0.000 0.434 116 G N 4.582 113.348 108.800 -0.056 0.000 2.515 116 G HA2 0.087 4.087 3.960 0.067 0.000 0.686 116 G HA3 0.087 4.087 3.960 0.067 0.000 0.686 116 G C -3.087 171.813 174.900 -0.001 0.000 1.274 116 G CA -0.296 44.797 45.100 -0.011 0.000 0.874 116 G HN 0.893 nan 8.290 nan 0.000 0.631 117 P HA 0.557 nan 4.420 nan 0.000 0.280 117 P C 0.016 177.340 177.300 0.039 0.000 1.244 117 P CA -0.059 63.085 63.100 0.074 0.000 0.784 117 P CB 1.450 33.248 31.700 0.163 0.000 0.913 118 V N -0.019 119.931 119.914 0.060 0.000 2.962 118 V HA 0.590 4.750 4.120 0.067 0.000 0.313 118 V C -2.957 173.265 176.094 0.214 0.000 1.099 118 V CA -3.316 59.048 62.300 0.107 0.000 0.971 118 V CB 1.540 33.340 31.823 -0.039 0.000 1.028 118 V HN 0.230 nan 8.190 nan 0.000 0.430 119 P HA 0.197 nan 4.420 nan 0.000 0.263 119 P C 1.025 178.464 177.300 0.232 0.000 1.195 119 P CA 0.687 63.909 63.100 0.203 0.000 0.762 119 P CB 0.853 32.634 31.700 0.136 0.000 0.799 120 G N 4.202 113.131 108.800 0.216 0.000 2.443 120 G HA2 -0.232 3.768 3.960 0.067 0.000 0.219 120 G HA3 -0.232 3.768 3.960 0.067 0.000 0.219 120 G C 1.142 176.219 174.900 0.296 0.000 1.131 120 G CA 0.319 45.617 45.100 0.330 0.000 0.775 120 G HN 0.587 nan 8.290 nan 0.000 0.547 121 K N 0.192 120.698 120.400 0.177 0.000 2.362 121 K HA 0.075 4.435 4.320 0.067 0.000 0.200 121 K C 2.052 178.616 176.600 -0.060 0.000 1.046 121 K CA 1.339 57.652 56.287 0.043 0.000 0.952 121 K CB -0.019 32.497 32.500 0.026 0.000 0.753 121 K HN 0.311 nan 8.250 nan 0.000 0.466 122 K N -0.411 119.907 120.400 -0.138 0.000 2.365 122 K HA 0.063 4.423 4.320 0.067 0.000 0.195 122 K C -0.030 176.223 176.600 -0.579 0.000 1.079 122 K CA 0.050 56.078 56.287 -0.433 0.000 0.979 122 K CB 0.536 32.628 32.500 -0.680 0.000 0.929 122 K HN 0.116 nan 8.250 nan 0.000 0.523 123 Y N 0.566 120.915 120.300 0.082 0.000 2.713 123 Y HA 0.164 4.756 4.550 0.070 0.000 0.269 123 Y C 1.213 177.186 175.900 0.122 0.000 1.106 123 Y CA -0.499 57.653 58.100 0.088 0.000 1.174 123 Y CB 0.641 39.146 38.460 0.075 0.000 1.186 123 Y HN 0.055 nan 8.280 nan 0.000 0.555 124 S N -1.102 114.724 115.700 0.210 0.000 2.474 124 S HA -0.103 4.407 4.470 0.067 0.000 0.235 124 S C 0.607 175.310 174.600 0.172 0.000 0.997 124 S CA 0.469 58.803 58.200 0.223 0.000 0.949 124 S CB 0.138 63.431 63.200 0.156 0.000 0.766 124 S HN 0.567 nan 8.310 nan 0.000 0.517 125 E N 0.084 120.373 120.200 0.148 0.000 2.234 125 E HA 0.625 5.015 4.350 0.067 0.000 0.266 125 E C -1.288 175.413 176.600 0.168 0.000 0.877 125 E CA -0.659 55.812 56.400 0.119 0.000 0.758 125 E CB 1.226 30.968 29.700 0.069 0.000 1.170 125 E HN 0.286 nan 8.360 nan 0.000 0.415 126 M N 2.738 122.424 119.600 0.143 0.000 2.550 126 M HA 0.453 4.973 4.480 0.067 0.000 0.292 126 M C -1.325 175.038 176.300 0.104 0.000 1.221 126 M CA -1.159 54.247 55.300 0.177 0.000 0.873 126 M CB 2.527 35.256 32.600 0.215 0.000 1.727 126 M HN 0.264 nan 8.290 nan 0.000 0.459 127 V N 2.414 122.408 119.914 0.134 0.000 2.448 127 V HA 0.554 4.715 4.120 0.067 0.000 0.295 127 V C -0.761 175.370 176.094 0.061 0.000 1.025 127 V CA -0.760 61.575 62.300 0.060 0.000 0.859 127 V CB 2.008 33.866 31.823 0.059 0.000 0.988 127 V HN 0.624 nan 8.190 nan 0.000 0.431 128 V N 6.775 126.608 119.914 -0.135 0.000 2.409 128 V HA 0.452 4.612 4.120 0.067 0.000 0.291 128 V C -2.365 173.537 176.094 -0.319 0.000 1.020 128 V CA -1.889 60.175 62.300 -0.394 0.000 0.848 128 V CB 2.036 33.477 31.823 -0.636 0.000 0.990 128 V HN 0.741 nan 8.190 nan 0.000 0.430 129 P HA 0.488 nan 4.420 nan 0.000 0.292 129 P C -0.865 176.244 177.300 -0.318 0.000 1.326 129 P CA -0.088 62.877 63.100 -0.225 0.000 0.787 129 P CB 1.141 32.790 31.700 -0.085 0.000 0.903 130 I N 4.073 124.326 120.570 -0.528 0.000 2.474 130 I HA 0.344 4.554 4.170 0.067 0.000 0.294 130 I C 0.044 175.939 176.117 -0.370 0.000 1.005 130 I CA -1.260 59.707 61.300 -0.556 0.000 1.113 130 I CB 2.189 39.616 38.000 -0.955 0.000 1.289 130 I HN 0.164 nan 8.210 nan 0.000 0.436 131 L N 6.261 127.413 121.223 -0.117 0.000 2.265 131 L HA 0.440 4.820 4.340 0.067 0.000 0.289 131 L C 0.357 177.231 176.870 0.006 0.000 1.033 131 L CA 0.056 54.888 54.840 -0.014 0.000 0.814 131 L CB 1.188 43.227 42.059 -0.035 0.000 1.203 131 L HN 0.728 nan 8.230 nan 0.000 0.423 132 S N 6.526 122.263 115.700 0.062 0.000 2.585 132 S HA 0.598 5.108 4.470 0.067 0.000 0.273 132 S C -2.361 171.991 174.600 -0.413 0.000 1.339 132 S CA -0.895 57.123 58.200 -0.302 0.000 1.028 132 S CB 0.504 63.633 63.200 -0.117 0.000 0.906 132 S HN 0.635 nan 8.310 nan 0.000 0.528 133 P HA 0.336 nan 4.420 nan 0.000 0.289 133 P C -1.167 175.969 177.300 -0.273 0.000 1.299 133 P CA -0.256 62.594 63.100 -0.417 0.000 0.766 133 P CB 0.461 31.870 31.700 -0.485 0.000 1.226 134 D N -0.688 119.599 120.400 -0.189 0.000 2.473 134 D HA 0.265 4.945 4.640 0.067 0.000 0.253 134 D C -2.048 174.170 176.300 -0.135 0.000 1.233 134 D CA -2.261 51.664 54.000 -0.125 0.000 0.908 134 D CB 1.447 42.212 40.800 -0.058 0.000 1.170 134 D HN -0.065 nan 8.370 nan 0.000 0.558 135 P HA -0.072 nan 4.420 nan 0.000 0.218 135 P C 0.989 178.255 177.300 -0.058 0.000 1.148 135 P CA 0.989 63.953 63.100 -0.227 0.000 0.822 135 P CB 0.323 31.658 31.700 -0.609 0.000 0.784 136 A N -0.963 121.868 122.820 0.019 0.000 2.216 136 A HA -0.115 4.245 4.320 0.067 0.000 0.214 136 A C 1.811 179.405 177.584 0.016 0.000 1.160 136 A CA 1.378 53.446 52.037 0.051 0.000 0.725 136 A CB -0.511 18.538 19.000 0.081 0.000 0.784 136 A HN 0.082 nan 8.150 nan 0.000 0.472 137 K N -1.168 119.226 120.400 -0.010 0.000 2.462 137 K HA 0.135 4.495 4.320 0.067 0.000 0.201 137 K C -0.060 176.525 176.600 -0.025 0.000 1.268 137 K CA 0.008 56.286 56.287 -0.015 0.000 0.933 137 K CB 0.058 32.546 32.500 -0.020 0.000 1.162 137 K HN 0.343 nan 8.250 nan 0.000 0.527 138 N N 1.974 120.648 118.700 -0.044 0.000 2.417 138 N HA 0.109 4.889 4.740 0.067 0.000 0.274 138 N C 0.396 175.882 175.510 -0.040 0.000 0.987 138 N CA 0.025 53.048 53.050 -0.046 0.000 0.912 138 N CB 1.317 39.761 38.487 -0.072 0.000 1.177 138 N HN -0.221 nan 8.380 nan 0.000 0.490 139 K N 2.149 122.538 120.400 -0.019 0.000 2.228 139 K HA 0.069 4.429 4.320 0.067 0.000 0.202 139 K C 0.702 177.301 176.600 -0.000 0.000 1.051 139 K CA 0.603 56.886 56.287 -0.007 0.000 0.960 139 K CB 0.093 32.595 32.500 0.003 0.000 0.743 139 K HN 0.534 nan 8.250 nan 0.000 0.458 140 N N 1.596 120.296 118.700 0.000 0.000 2.571 140 N HA -0.050 4.731 4.740 0.067 0.000 0.189 140 N C 0.524 176.056 175.510 0.037 0.000 1.154 140 N CA 0.328 53.389 53.050 0.019 0.000 0.907 140 N CB 0.181 38.678 38.487 0.017 0.000 0.977 140 N HN 0.083 nan 8.380 nan 0.000 0.449 141 V N -2.784 117.134 119.914 0.008 0.000 2.769 141 V HA 0.748 4.909 4.120 0.067 0.000 0.312 141 V C -0.039 176.050 176.094 -0.008 0.000 1.061 141 V CA -0.729 61.593 62.300 0.037 0.000 0.931 141 V CB 2.168 33.948 31.823 -0.072 0.000 1.010 141 V HN -0.145 nan 8.190 nan 0.000 0.433 142 S N 1.220 116.967 115.700 0.078 0.000 2.704 142 S HA 0.671 5.181 4.470 0.067 0.000 0.296 142 S C -1.269 173.268 174.600 -0.105 0.000 1.138 142 S CA -0.502 57.663 58.200 -0.059 0.000 0.875 142 S CB 1.575 64.785 63.200 0.016 0.000 1.151 142 S HN 0.721 nan 8.310 nan 0.000 0.500 143 Y N 2.359 122.698 120.300 0.065 0.000 2.632 143 Y HA 0.448 5.040 4.550 0.070 0.000 0.336 143 Y C 0.024 175.911 175.900 -0.022 0.000 1.237 143 Y CA -0.514 57.613 58.100 0.046 0.000 1.595 143 Y CB -0.717 37.757 38.460 0.023 0.000 1.508 143 Y HN 0.370 nan 8.280 nan 0.000 0.480 144 L N -1.482 119.739 121.223 -0.004 0.000 2.485 144 L HA 0.640 5.021 4.340 0.067 0.000 0.245 144 L C -0.957 175.758 176.870 -0.257 0.000 1.137 144 L CA -1.843 52.908 54.840 -0.149 0.000 0.954 144 L CB 1.187 43.103 42.059 -0.239 0.000 1.560 144 L HN -0.103 nan 8.230 nan 0.000 0.403 145 K N -0.040 120.202 120.400 -0.264 0.000 2.276 145 K HA 0.473 4.834 4.320 0.067 0.000 0.285 145 K C -1.743 174.665 176.600 -0.320 0.000 1.062 145 K CA -0.244 55.922 56.287 -0.202 0.000 0.918 145 K CB 0.345 32.773 32.500 -0.118 0.000 1.055 145 K HN 0.551 nan 8.250 nan 0.000 0.477 146 Y N 4.806 125.065 120.300 -0.068 0.000 2.409 146 Y HA 0.354 4.945 4.550 0.069 0.000 0.339 146 Y C -1.998 173.781 175.900 -0.202 0.000 1.033 146 Y CA -2.366 55.663 58.100 -0.118 0.000 1.094 146 Y CB 1.547 39.918 38.460 -0.148 0.000 1.210 146 Y HN 0.564 nan 8.280 nan 0.000 0.456 147 P HA 0.446 nan 4.420 nan 0.000 0.284 147 P C -0.920 176.090 177.300 -0.484 0.000 1.258 147 P CA -0.231 62.683 63.100 -0.310 0.000 0.824 147 P CB 2.036 33.525 31.700 -0.353 0.000 1.038 148 I N 2.199 122.422 120.570 -0.578 0.000 2.499 148 I HA 0.314 4.524 4.170 0.067 0.000 0.288 148 I C -0.677 175.150 176.117 -0.484 0.000 1.048 148 I CA -0.880 60.148 61.300 -0.454 0.000 1.062 148 I CB 1.621 39.477 38.000 -0.241 0.000 1.238 148 I HN 0.267 nan 8.210 nan 0.000 0.426 149 Y N 5.837 126.151 120.300 0.023 0.000 2.409 149 Y HA 0.590 5.180 4.550 0.066 0.000 0.339 149 Y C -0.532 175.453 175.900 0.143 0.000 1.033 149 Y CA -0.908 57.227 58.100 0.058 0.000 1.094 149 Y CB 1.674 40.146 38.460 0.019 0.000 1.210 149 Y HN 0.369 nan 8.280 nan 0.000 0.456 150 F N 1.191 121.211 119.950 0.117 0.000 2.569 150 F HA 0.832 5.398 4.527 0.066 0.000 0.312 150 F C -0.580 175.242 175.800 0.036 0.000 1.109 150 F CA -1.106 56.928 58.000 0.056 0.000 0.919 150 F CB 2.047 41.051 39.000 0.006 0.000 1.211 150 F HN 0.534 nan 8.300 nan 0.000 0.446 151 G N 2.576 110.895 108.800 -0.802 0.000 2.626 151 G HA2 0.564 4.564 3.960 0.067 0.000 0.304 151 G HA3 0.564 4.564 3.960 0.067 0.000 0.304 151 G C -1.209 173.136 174.900 -0.924 0.000 1.385 151 G CA -0.696 44.009 45.100 -0.660 0.000 0.957 151 G HN 1.050 nan 8.290 nan 0.000 0.504 152 G N 0.428 108.644 108.800 -0.973 0.000 2.590 152 G HA2 0.512 4.512 3.960 0.067 0.000 0.310 152 G HA3 0.512 4.512 3.960 0.067 0.000 0.310 152 G C -1.166 173.656 174.900 -0.129 0.000 1.347 152 G CA -0.717 44.113 45.100 -0.450 0.000 0.963 152 G HN 0.693 nan 8.290 nan 0.000 0.494 153 N N 0.046 118.764 118.700 0.031 0.000 2.272 153 N HA 0.661 5.441 4.740 0.067 0.000 0.305 153 N C -0.292 175.178 175.510 -0.067 0.000 1.103 153 N CA -0.901 52.154 53.050 0.008 0.000 0.791 153 N CB 1.584 39.962 38.487 -0.181 0.000 1.356 153 N HN 0.610 nan 8.380 nan 0.000 0.486 154 R N 2.091 122.533 120.500 -0.096 0.000 2.574 154 R HA 0.752 5.132 4.340 0.067 0.000 0.288 154 R C -0.535 175.689 176.300 -0.127 0.000 1.004 154 R CA -0.563 55.432 56.100 -0.174 0.000 0.895 154 R CB 0.777 30.875 30.300 -0.336 0.000 1.191 154 R HN 0.766 nan 8.270 nan 0.000 0.444 155 G N 2.405 111.138 108.800 -0.111 0.000 2.690 155 G HA2 -0.188 3.813 3.960 0.067 0.000 0.686 155 G HA3 -0.188 3.813 3.960 0.067 0.000 0.686 155 G C -0.948 174.017 174.900 0.107 0.000 1.277 155 G CA -0.882 44.225 45.100 0.012 0.000 0.799 155 G HN 0.722 nan 8.290 nan 0.000 0.613 156 R N 0.113 120.645 120.500 0.054 0.000 2.694 156 R HA 0.477 4.858 4.340 0.067 0.000 0.268 156 R C 1.361 177.791 176.300 0.216 0.000 1.061 156 R CA 0.362 56.482 56.100 0.035 0.000 1.133 156 R CB 0.375 30.540 30.300 -0.225 0.000 1.020 156 R HN 0.962 nan 8.270 nan 0.000 0.475 157 G N 0.412 109.142 108.800 -0.117 0.000 2.599 157 G HA2 0.060 4.060 3.960 0.067 0.000 0.264 157 G HA3 0.060 4.060 3.960 0.067 0.000 0.264 157 G C -0.024 174.743 174.900 -0.222 0.000 1.200 157 G CA -0.410 44.406 45.100 -0.473 0.000 0.896 157 G HN 0.482 nan 8.290 nan 0.000 0.536 158 Q N -1.681 117.966 119.800 -0.254 0.000 2.396 158 Q HA 0.212 4.592 4.340 0.067 0.000 0.209 158 Q C 0.723 176.606 176.000 -0.195 0.000 0.906 158 Q CA 0.254 55.960 55.803 -0.162 0.000 0.927 158 Q CB 0.870 29.522 28.738 -0.144 0.000 1.069 158 Q HN 0.561 nan 8.270 nan 0.000 0.523 159 V N -3.188 116.560 119.914 -0.277 0.000 2.971 159 V HA 0.572 4.732 4.120 0.067 0.000 0.309 159 V C -1.089 174.826 176.094 -0.299 0.000 1.130 159 V CA -1.363 60.808 62.300 -0.215 0.000 0.964 159 V CB 1.271 33.019 31.823 -0.125 0.000 1.029 159 V HN -0.020 nan 8.190 nan 0.000 0.427 160 Y N 2.589 122.826 120.300 -0.104 0.000 2.408 160 Y HA 0.522 5.111 4.550 0.065 0.000 0.324 160 Y C -1.464 174.288 175.900 -0.247 0.000 1.302 160 Y CA -1.587 56.401 58.100 -0.187 0.000 1.384 160 Y CB 1.056 39.431 38.460 -0.141 0.000 1.367 160 Y HN 0.411 nan 8.280 nan 0.000 0.525 161 P HA -0.165 nan 4.420 nan 0.000 0.218 161 P C 0.469 177.702 177.300 -0.113 0.000 1.148 161 P CA 1.908 64.871 63.100 -0.228 0.000 0.822 161 P CB 0.090 31.557 31.700 -0.390 0.000 0.784 162 D N -2.076 118.279 120.400 -0.075 0.000 2.349 162 D HA 0.065 4.745 4.640 0.067 0.000 0.224 162 D C 1.422 177.708 176.300 -0.024 0.000 1.029 162 D CA 0.733 54.702 54.000 -0.052 0.000 0.879 162 D CB -0.986 39.779 40.800 -0.059 0.000 0.906 162 D HN 0.223 nan 8.370 nan 0.000 0.528 163 G N -0.134 108.661 108.800 -0.008 0.000 2.176 163 G HA2 -0.300 3.700 3.960 0.067 0.000 0.253 163 G HA3 -0.300 3.700 3.960 0.067 0.000 0.253 163 G C 0.155 175.066 174.900 0.017 0.000 0.979 163 G CA 0.095 45.192 45.100 -0.005 0.000 0.641 163 G HN 0.459 nan 8.290 nan 0.000 0.530 164 K N 1.055 121.493 120.400 0.063 0.000 2.205 164 K HA 0.393 4.754 4.320 0.067 0.000 0.279 164 K C 0.677 177.374 176.600 0.162 0.000 1.027 164 K CA -0.468 55.875 56.287 0.094 0.000 0.932 164 K CB 0.985 33.536 32.500 0.086 0.000 1.032 164 K HN 0.187 nan 8.250 nan 0.000 0.466 165 K N 1.181 121.635 120.400 0.091 0.000 2.380 165 K HA 0.001 4.361 4.320 0.067 0.000 0.267 165 K C 0.587 177.325 176.600 0.230 0.000 0.990 165 K CA -0.001 56.321 56.287 0.059 0.000 0.946 165 K CB 0.617 33.054 32.500 -0.106 0.000 0.937 165 K HN 0.706 nan 8.250 nan 0.000 0.491 166 S N 0.490 116.280 115.700 0.149 0.000 2.694 166 S HA 0.095 4.605 4.470 0.067 0.000 0.278 166 S C 0.718 175.518 174.600 0.334 0.000 1.152 166 S CA -0.646 57.703 58.200 0.248 0.000 1.010 166 S CB 0.726 63.900 63.200 -0.043 0.000 1.104 166 S HN 0.746 nan 8.310 nan 0.000 0.547 167 N N -0.602 118.288 118.700 0.317 0.000 2.370 167 N HA 0.042 4.822 4.740 0.067 0.000 0.198 167 N C -0.505 175.230 175.510 0.374 0.000 1.156 167 N CA -0.065 53.169 53.050 0.307 0.000 0.839 167 N CB -0.486 38.113 38.487 0.186 0.000 0.989 167 N HN 0.519 nan 8.380 nan 0.000 0.468 168 F N 0.843 120.867 119.950 0.124 0.000 2.893 168 F HA 0.472 5.039 4.527 0.066 0.000 0.340 168 F C -0.036 175.798 175.800 0.056 0.000 1.300 168 F CA -0.773 57.269 58.000 0.071 0.000 1.227 168 F CB 0.075 39.083 39.000 0.014 0.000 1.044 168 F HN -0.039 nan 8.300 nan 0.000 0.512 169 T N 0.058 114.677 114.554 0.109 0.000 2.711 169 T HA 0.517 4.908 4.350 0.067 0.000 0.302 169 T C -0.689 174.049 174.700 0.063 0.000 1.373 169 T CA -0.513 61.567 62.100 -0.032 0.000 1.000 169 T CB 0.871 69.686 68.868 -0.088 0.000 1.483 169 T HN -0.039 nan 8.240 nan 0.000 0.499 170 I N 2.256 122.806 120.570 -0.034 0.000 2.575 170 I HA 0.325 4.535 4.170 0.067 0.000 0.285 170 I C -0.836 175.242 176.117 -0.065 0.000 1.085 170 I CA -0.344 60.965 61.300 0.016 0.000 1.403 170 I CB 0.505 38.484 38.000 -0.035 0.000 1.409 170 I HN 0.522 nan 8.210 nan 0.000 0.557 171 Y N 4.651 124.948 120.300 -0.005 0.000 2.377 171 Y HA 0.416 5.006 4.550 0.067 0.000 0.339 171 Y C 0.232 176.129 175.900 -0.005 0.000 1.011 171 Y CA -0.691 57.412 58.100 0.005 0.000 1.093 171 Y CB 1.328 39.802 38.460 0.025 0.000 1.201 171 Y HN 0.496 nan 8.280 nan 0.000 0.455 172 N N 1.025 119.760 118.700 0.059 0.000 2.328 172 N HA 0.623 5.403 4.740 0.067 0.000 0.299 172 N C -1.052 174.485 175.510 0.045 0.000 1.179 172 N CA -0.881 52.189 53.050 0.033 0.000 0.793 172 N CB 2.098 40.578 38.487 -0.012 0.000 1.366 172 N HN 0.669 nan 8.380 nan 0.000 0.493 173 A N 0.474 123.311 122.820 0.030 0.000 2.488 173 A HA 0.140 4.501 4.320 0.067 0.000 0.249 173 A C 1.250 178.846 177.584 0.021 0.000 1.083 173 A CA -0.140 51.914 52.037 0.027 0.000 0.768 173 A CB -0.066 18.943 19.000 0.015 0.000 1.017 173 A HN 0.738 nan 8.150 nan 0.000 0.496 174 S N 1.458 117.173 115.700 0.026 0.000 2.522 174 S HA 0.417 4.927 4.470 0.067 0.000 0.227 174 S C 0.671 175.278 174.600 0.012 0.000 0.986 174 S CA 0.614 58.825 58.200 0.019 0.000 0.929 174 S CB -0.358 62.857 63.200 0.026 0.000 0.769 174 S HN 1.987 nan 8.310 nan 0.000 0.529 175 A N 0.060 122.887 122.820 0.012 0.000 2.586 175 A HA 0.809 5.169 4.320 0.067 0.000 0.290 175 A C -0.743 176.844 177.584 0.006 0.000 1.086 175 A CA -0.524 51.518 52.037 0.008 0.000 0.665 175 A CB 0.397 19.402 19.000 0.009 0.000 1.279 175 A HN 0.829 nan 8.150 nan 0.000 0.423 176 A N -0.442 122.381 122.820 0.004 0.000 2.316 176 A HA 0.904 5.265 4.320 0.067 0.000 0.284 176 A C 0.701 178.287 177.584 0.003 0.000 1.115 176 A CA 0.555 52.594 52.037 0.003 0.000 0.812 176 A CB 0.442 19.442 19.000 0.001 0.000 1.064 176 A HN 2.795 nan 8.150 nan 0.000 0.489 177 G N 0.215 109.016 108.800 0.003 0.000 2.352 177 G HA2 0.360 4.360 3.960 0.067 0.000 0.283 177 G HA3 0.360 4.360 3.960 0.067 0.000 0.283 177 G C -1.099 173.802 174.900 0.002 0.000 1.308 177 G CA -0.379 44.723 45.100 0.003 0.000 0.892 177 G HN 0.858 nan 8.290 nan 0.000 0.504 178 K N 0.095 120.496 120.400 0.003 0.000 2.185 178 K HA 0.655 5.016 4.320 0.067 0.000 0.269 178 K C 0.036 176.638 176.600 0.003 0.000 0.987 178 K CA -0.807 55.481 56.287 0.002 0.000 0.865 178 K CB 0.933 33.434 32.500 0.002 0.000 1.090 178 K HN 0.375 nan 8.250 nan 0.000 0.450 179 I N 6.157 126.728 120.570 0.001 0.000 2.483 179 I HA -0.051 4.159 4.170 0.067 0.000 0.291 179 I C 1.274 177.393 176.117 0.004 0.000 1.112 179 I CA -0.260 61.042 61.300 0.002 0.000 1.350 179 I CB 0.795 38.793 38.000 -0.004 0.000 1.419 179 I HN 0.560 nan 8.210 nan 0.000 0.523 180 V N 3.347 123.266 119.914 0.008 0.000 3.506 180 V HA 0.515 4.676 4.120 0.067 0.000 0.263 180 V C 0.715 176.816 176.094 0.012 0.000 1.203 180 V CA 0.426 62.731 62.300 0.009 0.000 1.133 180 V CB -0.301 31.527 31.823 0.009 0.000 0.802 180 V HN 0.725 nan 8.190 nan 0.000 0.459 181 A N 0.008 122.837 122.820 0.015 0.000 2.577 181 A HA 0.810 5.170 4.320 0.067 0.000 0.297 181 A C -1.299 176.303 177.584 0.031 0.000 1.060 181 A CA -0.430 51.620 52.037 0.022 0.000 0.697 181 A CB 1.338 20.352 19.000 0.023 0.000 1.281 181 A HN 0.271 nan 8.150 nan 0.000 0.402 182 I N 2.414 123.009 120.570 0.042 0.000 2.497 182 I HA 0.522 4.732 4.170 0.067 0.000 0.284 182 I C -0.029 176.151 176.117 0.105 0.000 1.060 182 I CA -0.269 61.073 61.300 0.069 0.000 1.071 182 I CB 2.451 40.474 38.000 0.039 0.000 1.216 182 I HN 0.863 nan 8.210 nan 0.000 0.442 183 T N 2.053 116.683 114.554 0.127 0.000 2.865 183 T HA 0.802 5.192 4.350 0.067 0.000 0.294 183 T C -0.159 174.601 174.700 0.100 0.000 1.119 183 T CA -0.901 61.261 62.100 0.104 0.000 1.007 183 T CB 1.900 70.798 68.868 0.051 0.000 1.225 183 T HN 0.532 nan 8.240 nan 0.000 0.515 184 A N 1.009 123.834 122.820 0.008 0.000 2.462 184 A HA 0.454 4.814 4.320 0.067 0.000 0.243 184 A C 1.220 178.744 177.584 -0.099 0.000 1.076 184 A CA -0.621 51.339 52.037 -0.129 0.000 0.773 184 A CB -0.335 18.581 19.000 -0.139 0.000 1.010 184 A HN 1.018 nan 8.150 nan 0.000 0.493 185 L N 1.354 122.483 121.223 -0.157 0.000 2.478 185 L HA 0.085 4.465 4.340 0.067 0.000 0.223 185 L C 0.815 177.637 176.870 -0.081 0.000 1.140 185 L CA 1.248 56.034 54.840 -0.090 0.000 0.842 185 L CB 0.032 42.032 42.059 -0.097 0.000 0.953 185 L HN 0.831 nan 8.230 nan 0.000 0.452 186 S N -1.482 114.156 115.700 -0.104 0.000 2.597 186 S HA 0.135 4.646 4.470 0.067 0.000 0.274 186 S C -1.016 173.536 174.600 -0.080 0.000 1.132 186 S CA -0.784 57.370 58.200 -0.076 0.000 0.835 186 S CB 1.099 64.257 63.200 -0.069 0.000 1.092 186 S HN 0.020 nan 8.310 nan 0.000 0.457 187 E N 2.435 122.602 120.200 -0.055 0.000 1.999 187 E HA 0.198 4.588 4.350 0.067 0.000 0.296 187 E C -0.522 176.048 176.600 -0.051 0.000 1.187 187 E CA 0.166 56.537 56.400 -0.049 0.000 1.229 187 E CB -0.208 29.473 29.700 -0.033 0.000 1.131 187 E HN 0.538 nan 8.360 nan 0.000 0.478 188 K N 1.683 122.041 120.400 -0.070 0.000 5.407 188 K HA -0.185 4.175 4.320 0.067 0.000 0.880 188 K C -0.224 176.338 176.600 -0.064 0.000 1.791 188 K CA 0.815 57.062 56.287 -0.067 0.000 1.529 188 K CB -1.148 31.325 32.500 -0.044 0.000 2.555 188 K HN 0.504 nan 8.250 nan 0.000 0.247 189 K N 1.724 122.075 120.400 -0.082 0.000 1.899 189 K HA 0.141 4.501 4.320 0.067 0.000 0.119 189 K C 0.592 177.132 176.600 -0.100 0.000 2.007 189 K CA 0.575 56.820 56.287 -0.070 0.000 0.966 189 K CB -0.839 31.625 32.500 -0.061 0.000 2.110 189 K HN 1.513 nan 8.250 nan 0.000 0.355 190 G N 0.269 108.980 108.800 -0.148 0.000 2.697 190 G HA2 0.156 4.157 3.960 0.067 0.000 0.240 190 G HA3 0.156 4.157 3.960 0.067 0.000 0.240 190 G C 0.347 175.053 174.900 -0.324 0.000 1.346 190 G CA -0.015 44.947 45.100 -0.230 0.000 0.887 190 G HN 1.282 nan 8.290 nan 0.000 0.569 191 G N -3.118 105.424 108.800 -0.430 0.000 2.730 191 G HA2 0.466 4.467 3.960 0.067 0.000 0.686 191 G HA3 0.466 4.467 3.960 0.067 0.000 0.686 191 G C -0.570 173.922 174.900 -0.680 0.000 1.343 191 G CA 0.252 45.140 45.100 -0.353 0.000 0.826 191 G HN 1.895 nan 8.290 nan 0.000 0.582 192 F N -0.417 119.496 119.950 -0.062 0.000 2.643 192 F HA 0.687 5.254 4.527 0.067 0.000 0.314 192 F C 0.180 175.959 175.800 -0.036 0.000 1.096 192 F CA -0.885 57.091 58.000 -0.040 0.000 0.953 192 F CB 2.200 41.179 39.000 -0.035 0.000 1.345 192 F HN 0.506 nan 8.300 nan 0.000 0.468 193 E N 1.274 121.584 120.200 0.183 0.000 2.216 193 E HA 0.527 4.917 4.350 0.067 0.000 0.260 193 E C -1.564 175.095 176.600 0.098 0.000 0.880 193 E CA -0.665 55.796 56.400 0.101 0.000 0.765 193 E CB 2.641 32.376 29.700 0.059 0.000 1.174 193 E HN 0.256 nan 8.360 nan 0.000 0.417 194 V N 2.737 122.695 119.914 0.074 0.000 2.328 194 V HA 0.198 4.358 4.120 0.067 0.000 0.278 194 V C -0.058 176.059 176.094 0.037 0.000 1.021 194 V CA -0.543 61.785 62.300 0.047 0.000 0.838 194 V CB 1.382 33.222 31.823 0.028 0.000 0.999 194 V HN 0.571 nan 8.190 nan 0.000 0.447 195 S N 6.355 122.073 115.700 0.030 0.000 2.452 195 S HA 0.629 5.140 4.470 0.067 0.000 0.284 195 S C -0.219 174.392 174.600 0.018 0.000 1.171 195 S CA -0.292 57.923 58.200 0.024 0.000 1.064 195 S CB 0.568 63.781 63.200 0.022 0.000 0.967 195 S HN 0.543 nan 8.310 nan 0.000 0.484 196 I N 2.677 123.257 120.570 0.017 0.000 2.382 196 I HA 0.283 4.493 4.170 0.067 0.000 0.286 196 I C 0.254 176.378 176.117 0.011 0.000 1.002 196 I CA -0.376 60.931 61.300 0.012 0.000 1.135 196 I CB 1.458 39.466 38.000 0.013 0.000 1.288 196 I HN 0.553 nan 8.210 nan 0.000 0.448 197 E N 7.527 127.732 120.200 0.009 0.000 2.152 197 E HA 0.220 4.610 4.350 0.067 0.000 0.285 197 E C -0.465 176.139 176.600 0.006 0.000 1.043 197 E CA -0.507 55.897 56.400 0.007 0.000 0.839 197 E CB 0.843 30.547 29.700 0.006 0.000 1.069 197 E HN 0.445 nan 8.360 nan 0.000 0.399 198 K N 2.027 122.430 120.400 0.006 0.000 2.132 198 K HA 0.149 4.509 4.320 0.067 0.000 0.240 198 K C 1.027 177.629 176.600 0.004 0.000 1.036 198 K CA 0.198 56.488 56.287 0.005 0.000 0.888 198 K CB 0.497 33.000 32.500 0.005 0.000 1.071 198 K HN 0.589 nan 8.250 nan 0.000 0.502 199 A N 1.427 124.249 122.820 0.003 0.000 1.930 199 A HA -0.201 4.159 4.320 0.067 0.000 0.217 199 A C 1.662 179.247 177.584 0.002 0.000 1.175 199 A CA 2.066 54.105 52.037 0.002 0.000 0.627 199 A CB -0.876 18.125 19.000 0.002 0.000 0.815 199 A HN 0.884 nan 8.150 nan 0.000 0.443 200 N N -1.532 117.170 118.700 0.003 0.000 2.453 200 N HA 0.240 5.021 4.740 0.067 0.000 0.183 200 N C 1.094 176.606 175.510 0.003 0.000 1.041 200 N CA 1.666 54.718 53.050 0.003 0.000 0.900 200 N CB -0.198 38.290 38.487 0.003 0.000 0.961 200 N HN 0.752 nan 8.380 nan 0.000 0.443 201 G N -1.046 107.756 108.800 0.004 0.000 2.231 201 G HA2 -0.242 3.759 3.960 0.067 0.000 0.206 201 G HA3 -0.242 3.759 3.960 0.067 0.000 0.206 201 G C -0.491 174.412 174.900 0.005 0.000 0.996 201 G CA -0.171 44.932 45.100 0.004 0.000 0.645 201 G HN 0.426 nan 8.290 nan 0.000 0.498 202 E N 0.360 120.563 120.200 0.005 0.000 2.373 202 E HA 0.434 4.824 4.350 0.067 0.000 0.267 202 E C -0.219 176.385 176.600 0.007 0.000 1.032 202 E CA -0.121 56.283 56.400 0.006 0.000 0.889 202 E CB 1.977 31.681 29.700 0.006 0.000 0.984 202 E HN 0.112 nan 8.360 nan 0.000 0.425 203 V N 4.270 124.189 119.914 0.008 0.000 2.357 203 V HA 0.172 4.332 4.120 0.067 0.000 0.284 203 V C 0.029 176.130 176.094 0.013 0.000 1.018 203 V CA -0.708 61.598 62.300 0.010 0.000 0.841 203 V CB 1.106 32.935 31.823 0.011 0.000 0.991 203 V HN 0.467 nan 8.190 nan 0.000 0.437 204 V N 3.838 123.760 119.914 0.014 0.000 2.612 204 V HA 0.774 4.935 4.120 0.067 0.000 0.301 204 V C -0.283 175.825 176.094 0.022 0.000 1.046 204 V CA -0.626 61.684 62.300 0.017 0.000 0.946 204 V CB 1.773 33.606 31.823 0.017 0.000 1.003 204 V HN 0.441 nan 8.190 nan 0.000 0.459 205 V N 3.138 123.068 119.914 0.026 0.000 2.378 205 V HA 0.448 4.608 4.120 0.067 0.000 0.288 205 V C -0.777 175.342 176.094 0.041 0.000 1.016 205 V CA -0.330 61.989 62.300 0.032 0.000 0.840 205 V CB 1.197 33.037 31.823 0.029 0.000 0.994 205 V HN 0.957 nan 8.190 nan 0.000 0.431 206 D N 3.994 124.424 120.400 0.050 0.000 2.274 206 D HA 0.269 4.949 4.640 0.067 0.000 0.239 206 D C -0.050 176.295 176.300 0.074 0.000 1.104 206 D CA -0.211 53.830 54.000 0.069 0.000 0.840 206 D CB 1.898 42.745 40.800 0.077 0.000 1.100 206 D HN 0.448 nan 8.370 nan 0.000 0.477 207 K N 3.063 123.510 120.400 0.078 0.000 2.227 207 K HA 0.438 4.798 4.320 0.067 0.000 0.280 207 K C -0.739 175.874 176.600 0.023 0.000 1.041 207 K CA -0.417 55.903 56.287 0.055 0.000 0.905 207 K CB 0.585 33.114 32.500 0.048 0.000 1.068 207 K HN 0.412 nan 8.250 nan 0.000 0.470 208 I N 7.411 127.957 120.570 -0.040 0.000 2.447 208 I HA 0.324 4.534 4.170 0.067 0.000 0.287 208 I C -2.049 173.946 176.117 -0.203 0.000 1.023 208 I CA -2.613 58.532 61.300 -0.258 0.000 1.083 208 I CB 1.983 39.910 38.000 -0.122 0.000 1.245 208 I HN 0.596 nan 8.210 nan 0.000 0.434 209 P HA 0.155 nan 4.420 nan 0.000 0.274 209 P C -0.483 176.763 177.300 -0.090 0.000 1.256 209 P CA -0.334 62.674 63.100 -0.153 0.000 0.795 209 P CB 0.867 32.506 31.700 -0.101 0.000 1.038 210 A N 0.245 123.032 122.820 -0.056 0.000 2.445 210 A HA 0.500 4.860 4.320 0.067 0.000 0.242 210 A C 1.210 178.818 177.584 0.040 0.000 1.075 210 A CA 0.961 52.984 52.037 -0.024 0.000 0.777 210 A CB -1.081 17.890 19.000 -0.048 0.000 1.013 210 A HN 0.850 nan 8.150 nan 0.000 0.493 211 G N 1.396 110.250 108.800 0.090 0.000 2.906 211 G HA2 -0.065 3.935 3.960 0.067 0.000 0.196 211 G HA3 -0.065 3.935 3.960 0.067 0.000 0.196 211 G C -2.419 172.576 174.900 0.158 0.000 2.215 211 G CA 0.017 45.197 45.100 0.132 0.000 1.518 211 G HN 0.883 nan 8.290 nan 0.000 0.495 212 P HA 0.406 nan 4.420 nan 0.000 0.274 212 P C -1.246 176.124 177.300 0.116 0.000 1.231 212 P CA 0.213 63.389 63.100 0.127 0.000 0.790 212 P CB 1.056 32.834 31.700 0.129 0.000 0.951 213 D N 1.265 121.702 120.400 0.062 0.000 2.163 213 D HA 0.325 5.005 4.640 0.067 0.000 0.248 213 D C 0.409 176.648 176.300 -0.103 0.000 1.035 213 D CA -0.441 53.564 54.000 0.009 0.000 0.872 213 D CB 1.470 42.285 40.800 0.025 0.000 1.183 213 D HN 0.245 nan 8.370 nan 0.000 0.445 214 L N 1.677 122.736 121.223 -0.273 0.000 2.426 214 L HA 0.224 4.604 4.340 0.067 0.000 0.271 214 L C 1.484 178.262 176.870 -0.154 0.000 1.169 214 L CA -0.096 54.568 54.840 -0.294 0.000 0.836 214 L CB 0.539 42.292 42.059 -0.509 0.000 1.112 214 L HN 0.445 nan 8.230 nan 0.000 0.465 215 I N 0.533 121.037 120.570 -0.109 0.000 4.050 215 I HA 0.232 4.443 4.170 0.067 0.000 0.327 215 I C -0.015 176.065 176.117 -0.061 0.000 1.473 215 I CA -0.419 60.842 61.300 -0.066 0.000 1.124 215 I CB 0.655 38.631 38.000 -0.041 0.000 1.129 215 I HN 0.308 nan 8.210 nan 0.000 0.428 216 V N -0.044 119.820 119.914 -0.082 0.000 3.113 216 V HA 0.753 4.913 4.120 0.067 0.000 0.316 216 V C -0.607 175.445 176.094 -0.070 0.000 1.125 216 V CA -0.631 61.631 62.300 -0.063 0.000 1.026 216 V CB 1.889 33.678 31.823 -0.055 0.000 1.080 216 V HN 0.450 nan 8.190 nan 0.000 0.444 217 K N -0.213 120.160 120.400 -0.046 0.000 2.509 217 K HA 0.617 4.978 4.320 0.067 0.000 0.266 217 K C -0.834 175.753 176.600 -0.022 0.000 0.987 217 K CA -0.835 55.429 56.287 -0.037 0.000 0.868 217 K CB 2.395 34.879 32.500 -0.027 0.000 1.421 217 K HN 0.709 nan 8.250 nan 0.000 0.444 218 E N -0.199 119.992 120.200 -0.013 0.000 2.415 218 E HA 0.131 4.521 4.350 0.067 0.000 0.262 218 E C 0.663 177.261 176.600 -0.004 0.000 1.038 218 E CA 1.434 57.831 56.400 -0.005 0.000 0.921 218 E CB 0.443 30.145 29.700 0.003 0.000 0.950 218 E HN 0.891 nan 8.360 nan 0.000 0.438 219 G N 2.152 110.951 108.800 -0.002 0.000 2.284 219 G HA2 -0.362 3.639 3.960 0.067 0.000 0.247 219 G HA3 -0.362 3.639 3.960 0.067 0.000 0.247 219 G C 0.357 175.255 174.900 -0.003 0.000 1.012 219 G CA 0.418 45.517 45.100 -0.001 0.000 0.618 219 G HN 0.558 nan 8.290 nan 0.000 0.521 220 Q N 1.365 121.161 119.800 -0.006 0.000 2.352 220 Q HA 0.495 4.876 4.340 0.067 0.000 0.260 220 Q C -0.307 175.690 176.000 -0.006 0.000 0.976 220 Q CA 0.390 56.188 55.803 -0.008 0.000 0.881 220 Q CB 0.411 29.142 28.738 -0.013 0.000 1.235 220 Q HN 0.262 nan 8.270 nan 0.000 0.419 221 T N 3.298 117.849 114.554 -0.005 0.000 2.837 221 T HA 0.465 4.856 4.350 0.067 0.000 0.285 221 T C -0.517 174.180 174.700 -0.004 0.000 0.984 221 T CA -0.636 61.462 62.100 -0.003 0.000 1.049 221 T CB 1.010 69.876 68.868 -0.002 0.000 0.947 221 T HN 0.505 nan 8.240 nan 0.000 0.472 222 V N 1.525 121.437 119.914 -0.003 0.000 3.001 222 V HA 0.690 4.850 4.120 0.067 0.000 0.314 222 V C -0.841 175.252 176.094 -0.002 0.000 1.099 222 V CA -1.193 61.105 62.300 -0.003 0.000 0.989 222 V CB 1.882 33.703 31.823 -0.003 0.000 1.040 222 V HN 0.805 nan 8.190 nan 0.000 0.434 223 Q N 1.517 121.315 119.800 -0.002 0.000 2.248 223 Q HA 0.778 5.158 4.340 0.067 0.000 0.263 223 Q C 0.139 176.138 176.000 -0.001 0.000 1.007 223 Q CA -0.574 55.228 55.803 -0.002 0.000 0.877 223 Q CB 1.978 30.714 28.738 -0.003 0.000 1.315 223 Q HN 1.240 nan 8.270 nan 0.000 0.454 224 A N 1.343 124.162 122.820 -0.001 0.000 2.565 224 A HA 0.031 4.391 4.320 0.067 0.000 0.237 224 A C 0.333 177.915 177.584 -0.003 0.000 1.053 224 A CA 0.951 52.987 52.037 -0.001 0.000 0.755 224 A CB -0.304 18.695 19.000 -0.002 0.000 0.980 224 A HN 0.974 nan 8.150 nan 0.000 0.506 225 D N -0.842 119.556 120.400 -0.003 0.000 3.046 225 D HA -0.191 4.489 4.640 0.067 0.000 0.210 225 D C 0.381 176.676 176.300 -0.008 0.000 1.124 225 D CA 1.904 55.899 54.000 -0.008 0.000 0.986 225 D CB -1.364 39.428 40.800 -0.013 0.000 1.118 225 D HN 0.906 nan 8.370 nan 0.000 0.416 226 Q N 0.145 119.943 119.800 -0.004 0.000 2.332 226 Q HA 0.321 4.702 4.340 0.067 0.000 0.263 226 Q C -2.343 173.657 176.000 -0.001 0.000 0.979 226 Q CA -1.457 54.343 55.803 -0.005 0.000 0.885 226 Q CB 0.909 29.645 28.738 -0.004 0.000 1.218 226 Q HN 0.060 nan 8.270 nan 0.000 0.405 227 P HA -0.053 nan 4.420 nan 0.000 0.264 227 P C -0.446 176.857 177.300 0.004 0.000 1.193 227 P CA 0.580 63.681 63.100 0.002 0.000 0.763 227 P CB 0.494 32.191 31.700 -0.006 0.000 0.810 228 L N 1.498 122.733 121.223 0.020 0.000 2.590 228 L HA 0.155 4.535 4.340 0.067 0.000 0.227 228 L C 1.242 178.098 176.870 -0.023 0.000 1.099 228 L CA 0.501 55.341 54.840 -0.001 0.000 0.872 228 L CB -0.064 42.005 42.059 0.017 0.000 1.088 228 L HN 0.452 nan 8.230 nan 0.000 0.479 229 T N -3.420 111.141 114.554 0.012 0.000 2.831 229 T HA 0.350 4.740 4.350 0.067 0.000 0.287 229 T C -0.217 174.489 174.700 0.010 0.000 1.070 229 T CA -0.952 61.149 62.100 0.003 0.000 1.010 229 T CB 1.912 70.815 68.868 0.058 0.000 1.264 229 T HN 0.045 nan 8.240 nan 0.000 0.532 230 N N 0.841 119.546 118.700 0.007 0.000 2.366 230 N HA 0.215 4.996 4.740 0.067 0.000 0.277 230 N C -0.706 174.806 175.510 0.003 0.000 1.275 230 N CA -0.569 52.482 53.050 0.001 0.000 0.964 230 N CB -0.037 38.452 38.487 0.004 0.000 1.167 230 N HN 0.695 nan 8.380 nan 0.000 0.568 231 N N 0.122 118.808 118.700 -0.024 0.000 2.501 231 N HA 0.292 5.072 4.740 0.067 0.000 0.245 231 N C -1.949 173.500 175.510 -0.102 0.000 0.974 231 N CA -2.103 50.907 53.050 -0.067 0.000 0.941 231 N CB 0.930 39.367 38.487 -0.084 0.000 1.122 231 N HN 0.386 nan 8.380 nan 0.000 0.507 232 P HA -0.040 nan 4.420 nan 0.000 0.233 232 P C -0.155 176.887 177.300 -0.429 0.000 1.167 232 P CA 0.171 63.203 63.100 -0.113 0.000 0.770 232 P CB 0.178 31.925 31.700 0.078 0.000 0.837 233 N N 1.550 119.799 118.700 -0.752 0.000 2.429 233 N HA 0.032 4.812 4.740 0.067 0.000 0.271 233 N C 0.882 176.200 175.510 -0.320 0.000 1.272 233 N CA 0.163 52.622 53.050 -0.985 0.000 0.921 233 N CB 0.329 38.404 38.487 -0.685 0.000 1.128 233 N HN -0.127 nan 8.380 nan 0.000 0.481 234 V N 1.232 121.107 119.914 -0.065 0.000 3.528 234 V HA 0.536 4.697 4.120 0.067 0.000 0.294 234 V C 1.082 177.239 176.094 0.106 0.000 1.404 234 V CA 0.175 62.519 62.300 0.074 0.000 1.065 234 V CB -0.078 31.837 31.823 0.154 0.000 0.904 234 V HN 0.430 nan 8.190 nan 0.000 0.435 235 G N -0.163 108.711 108.800 0.123 0.000 2.606 235 G HA2 0.756 4.756 3.960 0.067 0.000 0.262 235 G HA3 0.756 4.756 3.960 0.067 0.000 0.262 235 G C -0.052 174.887 174.900 0.066 0.000 1.394 235 G CA -0.384 44.768 45.100 0.087 0.000 1.044 235 G HN 1.244 nan 8.290 nan 0.000 0.553 236 G N -2.327 106.512 108.800 0.065 0.000 2.377 236 G HA2 0.478 4.478 3.960 0.067 0.000 0.297 236 G HA3 0.478 4.478 3.960 0.067 0.000 0.297 236 G C -2.051 172.910 174.900 0.101 0.000 1.547 236 G CA -0.688 44.463 45.100 0.085 0.000 0.833 236 G HN 0.826 nan 8.290 nan 0.000 0.583 237 F N 0.903 120.830 119.950 -0.038 0.000 2.508 237 F HA 0.856 5.424 4.527 0.068 0.000 0.325 237 F C 0.292 176.053 175.800 -0.065 0.000 1.090 237 F CA -0.082 57.867 58.000 -0.085 0.000 0.945 237 F CB 2.243 41.197 39.000 -0.077 0.000 1.156 237 F HN 0.849 nan 8.300 nan 0.000 0.463 238 G N 4.041 112.202 108.800 -1.066 0.000 2.660 238 G HA2 0.563 4.564 3.960 0.067 0.000 0.294 238 G HA3 0.563 4.564 3.960 0.067 0.000 0.294 238 G C -2.139 172.162 174.900 -0.998 0.000 1.369 238 G CA -0.805 43.831 45.100 -0.773 0.000 0.912 238 G HN 0.644 nan 8.290 nan 0.000 0.479 239 Q N -0.915 118.566 119.800 -0.531 0.000 2.413 239 Q HA 0.748 5.128 4.340 0.067 0.000 0.276 239 Q C -0.696 175.251 176.000 -0.088 0.000 1.099 239 Q CA -0.948 54.656 55.803 -0.332 0.000 0.814 239 Q CB 2.781 31.412 28.738 -0.179 0.000 1.379 239 Q HN 0.880 nan 8.270 nan 0.000 0.436 240 A N 1.315 124.165 122.820 0.050 0.000 2.587 240 A HA 0.702 5.062 4.320 0.067 0.000 0.293 240 A C -1.703 175.975 177.584 0.157 0.000 1.087 240 A CA -0.555 51.555 52.037 0.121 0.000 0.692 240 A CB 2.246 21.356 19.000 0.183 0.000 1.291 240 A HN 0.722 nan 8.150 nan 0.000 0.407 241 E N -0.001 120.258 120.200 0.099 0.000 2.314 241 E HA 0.676 5.067 4.350 0.067 0.000 0.272 241 E C -0.982 175.607 176.600 -0.019 0.000 0.884 241 E CA -0.313 56.118 56.400 0.053 0.000 0.753 241 E CB 2.307 32.072 29.700 0.108 0.000 1.213 241 E HN 0.772 nan 8.360 nan 0.000 0.432 242 T N 1.916 116.415 114.554 -0.092 0.000 2.618 242 T HA 0.540 4.931 4.350 0.067 0.000 0.286 242 T C -1.494 173.124 174.700 -0.136 0.000 1.027 242 T CA -0.375 61.672 62.100 -0.088 0.000 1.063 242 T CB 1.575 70.401 68.868 -0.070 0.000 1.440 242 T HN 0.543 nan 8.240 nan 0.000 0.505 243 E N -0.129 120.006 120.200 -0.108 0.000 2.412 243 E HA 0.706 5.096 4.350 0.067 0.000 0.279 243 E C -1.518 175.024 176.600 -0.096 0.000 0.984 243 E CA -0.648 55.684 56.400 -0.114 0.000 0.788 243 E CB 2.826 32.472 29.700 -0.090 0.000 1.277 243 E HN 0.587 nan 8.360 nan 0.000 0.455 244 I N 1.118 121.636 120.570 -0.087 0.000 2.752 244 I HA 0.376 4.586 4.170 0.067 0.000 0.295 244 I C -1.648 174.468 176.117 -0.001 0.000 1.219 244 I CA -0.942 60.307 61.300 -0.084 0.000 1.030 244 I CB 1.632 39.527 38.000 -0.174 0.000 1.259 244 I HN 0.302 nan 8.210 nan 0.000 0.423 245 V N 7.086 126.999 119.914 -0.002 0.000 2.407 245 V HA 0.298 4.459 4.120 0.067 0.000 0.278 245 V C -0.178 175.982 176.094 0.110 0.000 1.037 245 V CA -0.625 61.704 62.300 0.048 0.000 0.900 245 V CB 1.455 33.285 31.823 0.012 0.000 0.983 245 V HN 0.475 nan 8.190 nan 0.000 0.459 246 L N 5.250 126.607 121.223 0.225 0.000 2.315 246 L HA 0.352 4.732 4.340 0.067 0.000 0.283 246 L C 0.149 177.193 176.870 0.290 0.000 1.089 246 L CA 0.567 55.557 54.840 0.251 0.000 0.833 246 L CB 0.865 43.103 42.059 0.298 0.000 1.170 246 L HN 0.802 nan 8.230 nan 0.000 0.442 247 Q N 4.417 124.347 119.800 0.216 0.000 2.267 247 Q HA 0.192 4.572 4.340 0.067 0.000 0.255 247 Q C -0.272 175.801 176.000 0.121 0.000 0.923 247 Q CA -0.168 55.726 55.803 0.151 0.000 0.925 247 Q CB 0.711 29.476 28.738 0.046 0.000 1.195 247 Q HN 0.768 nan 8.270 nan 0.000 0.417 248 N N 4.266 122.836 118.700 -0.217 0.000 2.475 248 N HA 0.056 4.836 4.740 0.067 0.000 0.267 248 N C -1.825 173.498 175.510 -0.312 0.000 1.169 248 N CA -1.287 51.301 53.050 -0.770 0.000 0.947 248 N CB 0.972 38.926 38.487 -0.888 0.000 1.061 248 N HN 0.492 nan 8.380 nan 0.000 0.466 249 P HA -0.108 nan 4.420 nan 0.000 0.215 249 P C -0.517 176.719 177.300 -0.106 0.000 1.157 249 P CA 0.905 63.947 63.100 -0.097 0.000 0.868 249 P CB 0.014 31.686 31.700 -0.048 0.000 0.788 250 A N -0.683 122.053 122.820 -0.139 0.000 1.375 250 A HA -0.128 4.233 4.320 0.067 0.000 0.205 250 A C 0.257 177.802 177.584 -0.065 0.000 1.112 250 A CA 0.813 52.785 52.037 -0.108 0.000 0.710 250 A CB -0.745 18.184 19.000 -0.119 0.000 1.151 250 A HN 0.168 nan 8.150 nan 0.000 0.152 251 R N 0.000 120.470 120.500 -0.050 0.000 2.786 251 R HA 0.000 4.380 4.340 0.067 0.000 0.208 251 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 251 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535