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 1tqh_1_A DATA FIRST_RESID 6 DATA SEQUENCE PPKPFFFEAG ERAVLLLHGF TGNSADVRML GRFLESKGYT CHAPIYKGHG DATA SEQUENCE VPPEELVHTG PDDWWQDVMN GYEFLKNKGY EKIAVAGLSL GGVFSLKLGY DATA SEQUENCE TVPIEGIVTM CAPMYIKSEE TMYEGVLEYA REYKKREGKS EEQIEQEMEK DATA SEQUENCE FKQTPMKTLK ALQELIADVR DHLDLIYAPT FVVQARHDEM INPDSANIIY DATA SEQUENCE NEIESPVKQI KWYEQSGHVI TLDQEKDQLH EDIYAFLESL DW 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.324 177.300 0.041 0.000 1.155 6 P CA 0.000 63.124 63.100 0.040 0.000 0.800 6 P CB 0.000 31.732 31.700 0.053 0.000 0.726 7 P HA 0.292 nan 4.420 nan 0.000 0.268 7 P C -0.563 176.763 177.300 0.043 0.000 1.208 7 P CA -0.031 63.091 63.100 0.036 0.000 0.777 7 P CB 0.984 32.691 31.700 0.011 0.000 0.875 8 K N 1.360 121.794 120.400 0.056 0.000 2.443 8 K HA 0.529 4.846 4.320 -0.006 0.000 0.251 8 K C -2.680 173.941 176.600 0.035 0.000 0.972 8 K CA -2.045 54.274 56.287 0.053 0.000 0.833 8 K CB 1.252 33.799 32.500 0.077 0.000 1.317 8 K HN 0.224 nan 8.250 nan 0.000 0.441 9 P HA 0.067 nan 4.420 nan 0.000 0.270 9 P C -0.966 176.317 177.300 -0.029 0.000 1.223 9 P CA -0.120 62.895 63.100 -0.143 0.000 0.785 9 P CB 0.204 31.807 31.700 -0.162 0.000 0.923 10 F N -0.661 119.185 119.950 -0.174 0.000 2.603 10 F HA 0.788 5.311 4.527 -0.006 0.000 0.317 10 F C -1.526 174.224 175.800 -0.083 0.000 1.066 10 F CA -1.636 56.245 58.000 -0.197 0.000 0.941 10 F CB 1.252 39.958 39.000 -0.491 0.000 1.291 10 F HN 0.116 nan 8.300 nan 0.000 0.472 11 F N 3.460 123.463 119.950 0.089 0.000 2.612 11 F HA 0.633 5.157 4.527 -0.005 0.000 0.332 11 F C -2.429 173.539 175.800 0.279 0.000 1.167 11 F CA -2.388 55.708 58.000 0.159 0.000 0.970 11 F CB 1.065 40.214 39.000 0.249 0.000 1.234 11 F HN 0.353 nan 8.300 nan 0.000 0.453 12 F N 4.373 124.359 119.950 0.059 0.000 2.308 12 F HA 0.387 4.911 4.527 -0.006 0.000 0.370 12 F C 0.418 176.019 175.800 -0.331 0.000 1.100 12 F CA -1.258 56.662 58.000 -0.133 0.000 1.108 12 F CB 0.821 39.815 39.000 -0.010 0.000 1.293 12 F HN 0.390 nan 8.300 nan 0.000 0.478 13 E N 1.548 121.558 120.200 -0.318 0.000 2.316 13 E HA 0.513 4.859 4.350 -0.006 0.000 0.275 13 E C 0.248 176.796 176.600 -0.086 0.000 1.029 13 E CA 0.055 56.289 56.400 -0.276 0.000 0.871 13 E CB 1.358 30.918 29.700 -0.233 0.000 1.022 13 E HN 0.746 nan 8.360 nan 0.000 0.418 14 A N 2.758 125.559 122.820 -0.031 0.000 1.704 14 A HA 0.434 4.751 4.320 -0.006 0.000 0.205 14 A C 0.536 178.094 177.584 -0.043 0.000 1.837 14 A CA 0.567 52.580 52.037 -0.040 0.000 1.364 14 A CB 0.773 19.749 19.000 -0.039 0.000 1.377 14 A HN 0.650 nan 8.150 nan 0.000 0.390 15 G N -0.378 108.408 108.800 -0.023 0.000 2.619 15 G HA2 0.437 4.394 3.960 -0.006 0.000 0.305 15 G HA3 0.437 4.394 3.960 -0.006 0.000 0.305 15 G C 0.025 174.931 174.900 0.011 0.000 1.330 15 G CA 0.376 45.435 45.100 -0.067 0.000 0.789 15 G HN 0.237 nan 8.290 nan 0.000 0.487 16 E N -0.520 119.642 120.200 -0.062 0.000 2.285 16 E HA 0.020 4.367 4.350 -0.006 0.000 0.194 16 E C 0.483 177.101 176.600 0.031 0.000 0.997 16 E CA 0.243 56.657 56.400 0.023 0.000 0.845 16 E CB 0.181 29.859 29.700 -0.037 0.000 0.782 16 E HN 0.316 nan 8.360 nan 0.000 0.491 17 R N 1.175 121.510 120.500 -0.276 0.000 2.340 17 R HA 0.510 4.847 4.340 -0.006 0.000 0.300 17 R C -0.574 175.652 176.300 -0.124 0.000 1.069 17 R CA -0.032 55.766 56.100 -0.504 0.000 0.984 17 R CB 1.536 30.955 30.300 -1.468 0.000 1.003 17 R HN 0.108 nan 8.270 nan 0.000 0.459 18 A N 2.679 125.584 122.820 0.141 0.000 2.350 18 A HA 0.655 4.972 4.320 -0.006 0.000 0.324 18 A C -0.837 176.944 177.584 0.330 0.000 1.118 18 A CA -0.706 51.421 52.037 0.149 0.000 0.783 18 A CB 1.562 20.561 19.000 -0.002 0.000 1.236 18 A HN 0.440 nan 8.150 nan 0.000 0.457 19 V N 2.439 122.513 119.914 0.267 0.000 2.531 19 V HA 0.399 4.516 4.120 -0.006 0.000 0.301 19 V C -0.726 175.487 176.094 0.198 0.000 1.034 19 V CA -0.529 61.938 62.300 0.279 0.000 0.865 19 V CB 1.415 33.400 31.823 0.270 0.000 0.995 19 V HN 0.849 nan 8.190 nan 0.000 0.424 20 L N 6.222 127.553 121.223 0.180 0.000 2.290 20 L HA 0.578 4.915 4.340 -0.006 0.000 0.284 20 L C -0.666 176.239 176.870 0.059 0.000 1.078 20 L CA 0.329 55.231 54.840 0.103 0.000 0.815 20 L CB 0.746 42.889 42.059 0.139 0.000 1.162 20 L HN 0.562 nan 8.230 nan 0.000 0.435 21 L N 6.731 127.924 121.223 -0.050 0.000 2.325 21 L HA 0.514 4.850 4.340 -0.006 0.000 0.281 21 L C -0.920 175.881 176.870 -0.115 0.000 1.004 21 L CA -0.492 54.322 54.840 -0.043 0.000 0.823 21 L CB 1.465 43.513 42.059 -0.019 0.000 1.236 21 L HN 0.510 nan 8.230 nan 0.000 0.415 22 L N 3.203 124.408 121.223 -0.030 0.000 2.325 22 L HA 0.447 4.784 4.340 -0.006 0.000 0.281 22 L C -0.105 176.742 176.870 -0.038 0.000 1.004 22 L CA -0.895 53.924 54.840 -0.035 0.000 0.823 22 L CB 1.544 43.676 42.059 0.122 0.000 1.236 22 L HN 0.646 nan 8.230 nan 0.000 0.415 23 H N 1.232 120.185 119.070 -0.194 0.000 2.408 23 H HA 0.719 5.271 4.556 -0.006 0.000 0.345 23 H C 0.265 175.558 175.328 -0.059 0.000 1.547 23 H CA -0.369 55.564 56.048 -0.193 0.000 1.447 23 H CB 0.607 30.173 29.762 -0.327 0.000 1.686 23 H HN 0.527 nan 8.280 nan 0.000 0.625 24 G N -1.071 107.847 108.800 0.197 0.000 2.511 24 G HA2 0.312 4.268 3.960 -0.006 0.000 0.316 24 G HA3 0.312 4.268 3.960 -0.006 0.000 0.316 24 G C -1.215 173.859 174.900 0.290 0.000 1.210 24 G CA -0.855 44.370 45.100 0.209 0.000 0.969 24 G HN 0.597 nan 8.290 nan 0.000 0.492 25 F N 1.555 121.547 119.950 0.070 0.000 2.543 25 F HA 0.310 4.833 4.527 -0.006 0.000 0.375 25 F C 1.645 177.438 175.800 -0.013 0.000 1.075 25 F CA 0.658 58.674 58.000 0.027 0.000 1.225 25 F CB 0.070 39.044 39.000 -0.043 0.000 1.099 25 F HN 1.061 nan 8.300 nan 0.000 0.561 26 T N 1.108 115.389 114.554 -0.456 0.000 6.412 26 T HA -0.182 4.164 4.350 -0.006 0.000 0.279 26 T C 0.608 175.016 174.700 -0.487 0.000 2.177 26 T CA 0.697 62.192 62.100 -1.007 0.000 3.599 26 T CB -2.417 65.522 68.868 -1.550 0.000 1.259 26 T HN 1.341 nan 8.240 nan 0.000 1.146 27 G N 1.737 110.487 108.800 -0.084 0.000 2.508 27 G HA2 0.642 4.598 3.960 -0.006 0.000 0.278 27 G HA3 0.642 4.598 3.960 -0.006 0.000 0.278 27 G C -0.044 174.590 174.900 -0.444 0.000 1.389 27 G CA -0.138 44.884 45.100 -0.130 0.000 1.050 27 G HN 1.366 nan 8.290 nan 0.000 0.522 28 N N -4.607 113.677 118.700 -0.694 0.000 3.378 28 N HA 0.198 4.935 4.740 -0.006 0.000 0.294 28 N C 0.761 175.917 175.510 -0.590 0.000 1.544 28 N CA 0.191 52.652 53.050 -0.982 0.000 0.872 28 N CB 0.576 38.843 38.487 -0.368 0.000 1.670 28 N HN 0.427 nan 8.380 nan 0.000 0.551 29 S N -1.668 113.838 115.700 -0.322 0.000 2.442 29 S HA -0.047 4.419 4.470 -0.006 0.000 0.236 29 S C 1.768 176.424 174.600 0.094 0.000 1.007 29 S CA 0.747 58.899 58.200 -0.080 0.000 0.965 29 S CB -0.945 62.209 63.200 -0.077 0.000 0.773 29 S HN 0.810 nan 8.310 nan 0.000 0.504 30 A N 2.104 124.942 122.820 0.030 0.000 2.070 30 A HA -0.076 4.241 4.320 -0.006 0.000 0.220 30 A C 1.730 179.348 177.584 0.057 0.000 1.159 30 A CA 1.413 53.488 52.037 0.064 0.000 0.656 30 A CB -0.575 18.438 19.000 0.023 0.000 0.800 30 A HN 0.488 nan 8.150 nan 0.000 0.453 31 D N -0.542 119.871 120.400 0.022 0.000 2.312 31 D HA -0.055 4.582 4.640 -0.006 0.000 0.211 31 D C 1.571 177.912 176.300 0.069 0.000 0.964 31 D CA 1.627 55.643 54.000 0.026 0.000 0.877 31 D CB 0.083 40.882 40.800 -0.002 0.000 0.924 31 D HN 0.531 nan 8.370 nan 0.000 0.515 32 V N -2.704 117.290 119.914 0.132 0.000 3.346 32 V HA 0.323 4.440 4.120 -0.006 0.000 0.309 32 V C 1.777 178.045 176.094 0.290 0.000 1.457 32 V CA -0.402 62.009 62.300 0.184 0.000 1.069 32 V CB 0.302 32.219 31.823 0.156 0.000 0.944 32 V HN -0.144 nan 8.190 nan 0.000 0.449 33 R N 0.301 120.943 120.500 0.237 0.000 2.073 33 R HA 0.087 4.424 4.340 -0.006 0.000 0.229 33 R C 2.141 178.452 176.300 0.019 0.000 1.120 33 R CA 2.041 58.166 56.100 0.043 0.000 0.967 33 R CB -0.189 30.108 30.300 -0.004 0.000 0.862 33 R HN 0.503 nan 8.270 nan 0.000 0.436 34 M N 0.240 119.878 119.600 0.064 0.000 2.175 34 M HA -0.160 4.317 4.480 -0.006 0.000 0.264 34 M C 2.195 178.495 176.300 0.001 0.000 1.063 34 M CA 1.062 56.401 55.300 0.065 0.000 1.119 34 M CB -0.270 32.415 32.600 0.142 0.000 1.377 34 M HN 0.188 nan 8.290 nan 0.000 0.415 35 L N 0.728 121.973 121.223 0.035 0.000 2.046 35 L HA -0.028 4.308 4.340 -0.006 0.000 0.208 35 L C 2.288 179.196 176.870 0.063 0.000 1.077 35 L CA 2.174 56.965 54.840 -0.082 0.000 0.747 35 L CB -1.260 40.855 42.059 0.093 0.000 0.896 35 L HN 0.225 nan 8.230 nan 0.000 0.432 36 G N -0.767 108.149 108.800 0.194 0.000 2.421 36 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.216 36 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.216 36 G C 1.658 176.720 174.900 0.271 0.000 1.171 36 G CA 0.523 45.826 45.100 0.337 0.000 0.775 36 G HN 0.272 nan 8.290 nan 0.000 0.543 37 R N -0.344 120.196 120.500 0.066 0.000 2.092 37 R HA 0.009 4.345 4.340 -0.006 0.000 0.231 37 R C 2.213 178.455 176.300 -0.097 0.000 1.119 37 R CA 0.748 56.746 56.100 -0.171 0.000 0.970 37 R CB -1.103 29.056 30.300 -0.235 0.000 0.864 37 R HN 0.501 nan 8.270 nan 0.000 0.440 38 F N 1.323 121.149 119.950 -0.206 0.000 2.102 38 F HA -0.133 4.392 4.527 -0.004 0.000 0.298 38 F C 2.061 177.768 175.800 -0.156 0.000 1.105 38 F CA 1.348 59.204 58.000 -0.239 0.000 1.239 38 F CB -0.279 38.438 39.000 -0.472 0.000 0.991 38 F HN -0.122 nan 8.300 nan 0.000 0.474 39 L N 0.204 121.437 121.223 0.017 0.000 2.046 39 L HA -0.206 4.131 4.340 -0.006 0.000 0.208 39 L C 2.533 179.421 176.870 0.029 0.000 1.077 39 L CA 1.817 56.671 54.840 0.023 0.000 0.747 39 L CB -0.922 41.228 42.059 0.152 0.000 0.896 39 L HN 0.278 nan 8.230 nan 0.000 0.432 40 E N 0.460 120.681 120.200 0.034 0.000 2.097 40 E HA -0.289 4.058 4.350 -0.006 0.000 0.196 40 E C 2.221 178.744 176.600 -0.129 0.000 1.000 40 E CA 1.825 58.217 56.400 -0.012 0.000 0.804 40 E CB 0.012 29.680 29.700 -0.054 0.000 0.740 40 E HN 0.502 nan 8.360 nan 0.000 0.454 41 S N -0.235 115.326 115.700 -0.231 0.000 2.447 41 S HA -0.054 4.413 4.470 -0.006 0.000 0.233 41 S C 1.516 175.928 174.600 -0.314 0.000 1.006 41 S CA 0.624 58.657 58.200 -0.277 0.000 0.957 41 S CB 0.040 63.047 63.200 -0.322 0.000 0.773 41 S HN 0.094 nan 8.310 nan 0.000 0.507 42 K N 0.665 120.851 120.400 -0.357 0.000 2.387 42 K HA 0.320 4.636 4.320 -0.006 0.000 0.198 42 K C 1.323 177.891 176.600 -0.053 0.000 1.022 42 K CA 0.589 56.707 56.287 -0.281 0.000 1.128 42 K CB 0.088 32.254 32.500 -0.555 0.000 0.853 42 K HN 0.591 nan 8.250 nan 0.000 0.523 43 G N 0.705 109.451 108.800 -0.089 0.000 2.184 43 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.206 43 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.206 43 G C -0.415 174.322 174.900 -0.272 0.000 0.995 43 G CA -0.472 44.519 45.100 -0.182 0.000 0.651 43 G HN 0.253 nan 8.290 nan 0.000 0.511 44 Y N 2.041 122.298 120.300 -0.071 0.000 2.350 44 Y HA 0.534 5.082 4.550 -0.004 0.000 0.340 44 Y C 1.220 177.117 175.900 -0.006 0.000 1.006 44 Y CA -0.071 57.998 58.100 -0.051 0.000 1.166 44 Y CB 1.304 39.771 38.460 0.011 0.000 1.168 44 Y HN 0.024 nan 8.280 nan 0.000 0.502 45 T N 3.797 118.394 114.554 0.072 0.000 2.870 45 T HA 0.227 4.574 4.350 -0.006 0.000 0.300 45 T C -0.411 174.377 174.700 0.147 0.000 0.989 45 T CA -0.033 62.095 62.100 0.046 0.000 1.139 45 T CB -0.222 68.556 68.868 -0.150 0.000 0.920 45 T HN 0.633 nan 8.240 nan 0.000 0.537 46 C N 3.321 122.766 119.300 0.242 0.000 2.563 46 C HA 0.658 5.115 4.460 -0.006 0.000 0.314 46 C C -0.275 174.922 174.990 0.345 0.000 1.199 46 C CA -0.844 58.349 59.018 0.293 0.000 1.564 46 C CB 0.896 28.860 27.740 0.374 0.000 2.173 46 C HN 1.037 nan 8.230 nan 0.000 0.485 47 H N 0.818 119.928 119.070 0.065 0.000 2.667 47 H HA 0.708 5.261 4.556 -0.006 0.000 0.353 47 H C -0.812 174.240 175.328 -0.460 0.000 1.072 47 H CA -0.042 55.917 56.048 -0.148 0.000 1.214 47 H CB 1.410 31.097 29.762 -0.124 0.000 1.600 47 H HN 0.905 nan 8.280 nan 0.000 0.527 48 A N 7.023 129.033 122.820 -1.350 0.000 2.340 48 A HA 0.504 4.820 4.320 -0.006 0.000 0.297 48 A C -2.898 174.000 177.584 -1.143 0.000 1.195 48 A CA -1.667 49.616 52.037 -1.256 0.000 0.769 48 A CB 0.718 18.799 19.000 -1.532 0.000 1.163 48 A HN 0.597 nan 8.150 nan 0.000 0.472 49 P HA 0.459 nan 4.420 nan 0.000 0.275 49 P C -0.571 176.543 177.300 -0.310 0.000 1.266 49 P CA -0.209 62.573 63.100 -0.530 0.000 0.793 49 P CB 0.850 32.350 31.700 -0.333 0.000 1.074 50 I N 0.232 120.714 120.570 -0.148 0.000 2.406 50 I HA 0.238 4.405 4.170 -0.006 0.000 0.290 50 I C 0.032 176.206 176.117 0.096 0.000 0.999 50 I CA -1.079 60.209 61.300 -0.020 0.000 1.124 50 I CB 0.942 38.934 38.000 -0.013 0.000 1.289 50 I HN 0.192 nan 8.210 nan 0.000 0.441 51 Y N 4.428 124.796 120.300 0.114 0.000 2.457 51 Y HA 0.096 4.643 4.550 -0.006 0.000 0.341 51 Y C 0.907 176.951 175.900 0.241 0.000 1.240 51 Y CA -0.865 57.245 58.100 0.015 0.000 1.437 51 Y CB 0.133 38.372 38.460 -0.368 0.000 1.328 51 Y HN 0.438 nan 8.280 nan 0.000 0.588 52 K N 0.650 121.378 120.400 0.546 0.000 2.527 52 K HA 0.111 4.428 4.320 -0.006 0.000 0.278 52 K C 1.125 178.114 176.600 0.649 0.000 0.981 52 K CA 1.212 57.803 56.287 0.506 0.000 1.009 52 K CB -0.218 32.547 32.500 0.442 0.000 0.895 52 K HN 0.990 nan 8.250 nan 0.000 0.493 53 G N 2.416 111.476 108.800 0.433 0.000 2.184 53 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.264 53 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.264 53 G C -0.453 174.548 174.900 0.168 0.000 0.975 53 G CA 0.653 45.955 45.100 0.336 0.000 0.642 53 G HN 0.778 nan 8.290 nan 0.000 0.536 54 H N -1.089 118.074 119.070 0.155 0.000 2.533 54 H HA 0.534 5.087 4.556 -0.006 0.000 0.343 54 H C 1.139 176.494 175.328 0.045 0.000 1.160 54 H CA 0.339 56.421 56.048 0.057 0.000 1.218 54 H CB 1.520 31.292 29.762 0.016 0.000 1.566 54 H HN 1.081 nan 8.280 nan 0.000 0.522 55 G N 0.449 109.330 108.800 0.134 0.000 2.198 55 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.260 55 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.260 55 G C -0.080 174.915 174.900 0.157 0.000 1.025 55 G CA 0.754 45.927 45.100 0.122 0.000 0.769 55 G HN 0.841 nan 8.290 nan 0.000 0.507 56 V N -5.245 114.760 119.914 0.151 0.000 3.182 56 V HA 0.914 5.031 4.120 -0.006 0.000 0.308 56 V C -2.514 173.554 176.094 -0.043 0.000 1.240 56 V CA -2.711 59.658 62.300 0.115 0.000 1.063 56 V CB 1.507 33.390 31.823 0.101 0.000 1.076 56 V HN 0.006 nan 8.190 nan 0.000 0.446 57 P HA 0.197 nan 4.420 nan 0.000 0.266 57 P C -2.102 174.976 177.300 -0.369 0.000 1.193 57 P CA -0.733 62.116 63.100 -0.418 0.000 0.770 57 P CB 0.094 31.732 31.700 -0.104 0.000 0.836 58 P HA -0.152 nan 4.420 nan 0.000 0.220 58 P C 1.001 178.424 177.300 0.205 0.000 1.148 58 P CA 1.366 64.350 63.100 -0.194 0.000 0.803 58 P CB 0.186 31.604 31.700 -0.471 0.000 0.782 59 E N 0.617 120.947 120.200 0.216 0.000 2.171 59 E HA -0.196 4.150 4.350 -0.006 0.000 0.197 59 E C 1.963 178.691 176.600 0.213 0.000 0.997 59 E CA 1.336 57.919 56.400 0.306 0.000 0.810 59 E CB -0.577 29.254 29.700 0.218 0.000 0.738 59 E HN 0.490 nan 8.360 nan 0.000 0.467 60 E N -0.220 120.084 120.200 0.174 0.000 2.208 60 E HA -0.119 4.227 4.350 -0.006 0.000 0.193 60 E C 1.952 178.687 176.600 0.226 0.000 0.988 60 E CA 0.356 56.882 56.400 0.211 0.000 0.828 60 E CB -0.054 29.739 29.700 0.154 0.000 0.763 60 E HN 0.151 nan 8.360 nan 0.000 0.478 61 L N 1.408 122.740 121.223 0.182 0.000 2.083 61 L HA -0.143 4.194 4.340 -0.006 0.000 0.209 61 L C 2.273 179.297 176.870 0.257 0.000 1.083 61 L CA 1.336 56.298 54.840 0.203 0.000 0.752 61 L CB -0.274 41.843 42.059 0.096 0.000 0.899 61 L HN 0.081 nan 8.230 nan 0.000 0.433 62 V N -3.857 116.132 119.914 0.126 0.000 3.305 62 V HA -0.102 4.014 4.120 -0.006 0.000 0.269 62 V C 1.661 177.672 176.094 -0.138 0.000 1.157 62 V CA 1.231 63.529 62.300 -0.003 0.000 1.157 62 V CB -1.406 30.297 31.823 -0.201 0.000 0.772 62 V HN 0.546 nan 8.190 nan 0.000 0.498 63 H N 1.483 120.631 119.070 0.129 0.000 2.519 63 H HA 0.330 4.883 4.556 -0.006 0.000 0.289 63 H C 0.997 176.391 175.328 0.110 0.000 1.040 63 H CA 0.818 56.921 56.048 0.092 0.000 1.165 63 H CB 0.298 30.101 29.762 0.069 0.000 1.462 63 H HN 0.728 nan 8.280 nan 0.000 0.555 64 T N -2.102 112.607 114.554 0.258 0.000 2.926 64 T HA 0.737 5.084 4.350 -0.006 0.000 0.289 64 T C 0.484 175.180 174.700 -0.006 0.000 1.054 64 T CA -0.673 61.547 62.100 0.200 0.000 1.015 64 T CB 3.054 72.204 68.868 0.469 0.000 1.167 64 T HN 0.205 nan 8.240 nan 0.000 0.526 65 G N -0.132 108.324 108.800 -0.572 0.000 2.663 65 G HA2 0.607 4.564 3.960 -0.006 0.000 0.299 65 G HA3 0.607 4.564 3.960 -0.006 0.000 0.299 65 G C -2.516 171.275 174.900 -1.848 0.000 1.372 65 G CA -1.158 43.253 45.100 -1.148 0.000 0.781 65 G HN 0.458 nan 8.290 nan 0.000 0.491 66 P HA -0.029 nan 4.420 nan 0.000 0.221 66 P C 0.692 177.834 177.300 -0.262 0.000 1.145 66 P CA 1.030 63.794 63.100 -0.560 0.000 0.795 66 P CB 0.305 31.908 31.700 -0.162 0.000 0.775 67 D N -0.063 120.163 120.400 -0.290 0.000 2.144 67 D HA -0.130 4.506 4.640 -0.006 0.000 0.200 67 D C 1.626 177.870 176.300 -0.094 0.000 0.978 67 D CA 1.005 54.937 54.000 -0.114 0.000 0.833 67 D CB -0.496 40.242 40.800 -0.104 0.000 0.961 67 D HN 0.209 nan 8.370 nan 0.000 0.470 68 D N -0.067 120.197 120.400 -0.227 0.000 2.084 68 D HA -0.125 4.511 4.640 -0.006 0.000 0.196 68 D C 2.174 178.470 176.300 -0.006 0.000 0.985 68 D CA 0.610 54.545 54.000 -0.109 0.000 0.826 68 D CB -0.317 40.433 40.800 -0.084 0.000 0.978 68 D HN 0.350 nan 8.370 nan 0.000 0.456 69 W N 1.120 122.404 121.300 -0.026 0.000 2.363 69 W HA -0.097 4.559 4.660 -0.006 0.000 0.296 69 W C 2.293 178.492 176.519 -0.532 0.000 1.212 69 W CA -0.208 56.973 57.345 -0.273 0.000 1.260 69 W CB -1.601 27.655 29.460 -0.339 0.000 1.131 69 W HN 0.211 nan 8.180 nan 0.000 0.530 70 W N 1.759 122.761 121.300 -0.497 0.000 2.342 70 W HA -0.305 4.352 4.660 -0.006 0.000 0.297 70 W C 2.174 178.471 176.519 -0.369 0.000 1.213 70 W CA 1.826 58.773 57.345 -0.663 0.000 1.251 70 W CB -0.291 28.943 29.460 -0.377 0.000 1.136 70 W HN 0.023 nan 8.180 nan 0.000 0.526 71 Q N 0.941 120.608 119.800 -0.223 0.000 2.119 71 Q HA -0.200 4.137 4.340 -0.006 0.000 0.201 71 Q C 1.686 177.537 176.000 -0.249 0.000 0.972 71 Q CA 2.237 57.877 55.803 -0.272 0.000 0.847 71 Q CB -0.553 28.122 28.738 -0.105 0.000 0.903 71 Q HN 0.173 nan 8.270 nan 0.000 0.433 72 D N -0.773 119.535 120.400 -0.154 0.000 2.144 72 D HA -0.125 4.511 4.640 -0.006 0.000 0.200 72 D C 1.817 178.014 176.300 -0.171 0.000 0.978 72 D CA 1.230 55.183 54.000 -0.079 0.000 0.833 72 D CB 0.108 40.967 40.800 0.098 0.000 0.961 72 D HN 0.189 nan 8.370 nan 0.000 0.470 73 V N 1.496 121.200 119.914 -0.350 0.000 2.295 73 V HA -0.231 3.886 4.120 -0.006 0.000 0.246 73 V C 2.566 178.408 176.094 -0.419 0.000 1.049 73 V CA 1.192 63.260 62.300 -0.387 0.000 1.024 73 V CB -0.306 31.165 31.823 -0.587 0.000 0.648 73 V HN 0.193 nan 8.190 nan 0.000 0.447 74 M N 0.030 119.212 119.600 -0.697 0.000 2.159 74 M HA -0.121 4.355 4.480 -0.006 0.000 0.263 74 M C 2.055 178.232 176.300 -0.204 0.000 1.063 74 M CA 1.477 56.444 55.300 -0.555 0.000 1.110 74 M CB -1.458 30.690 32.600 -0.752 0.000 1.374 74 M HN 0.397 nan 8.290 nan 0.000 0.411 75 N N 0.484 119.077 118.700 -0.178 0.000 2.223 75 N HA -0.071 4.666 4.740 -0.006 0.000 0.185 75 N C 1.801 177.335 175.510 0.040 0.000 1.016 75 N CA 1.471 54.493 53.050 -0.047 0.000 0.863 75 N CB -0.573 37.892 38.487 -0.038 0.000 0.983 75 N HN 0.456 nan 8.380 nan 0.000 0.429 76 G N -0.519 108.293 108.800 0.020 0.000 2.408 76 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.217 76 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.217 76 G C 1.503 176.524 174.900 0.203 0.000 1.150 76 G CA 0.370 45.548 45.100 0.130 0.000 0.776 76 G HN 0.345 nan 8.290 nan 0.000 0.542 77 Y N 1.503 121.800 120.300 -0.005 0.000 2.145 77 Y HA -0.111 4.436 4.550 -0.005 0.000 0.286 77 Y C 2.771 178.693 175.900 0.036 0.000 1.145 77 Y CA 2.055 60.163 58.100 0.014 0.000 1.148 77 Y CB 0.102 38.526 38.460 -0.061 0.000 0.981 77 Y HN 0.136 nan 8.280 nan 0.000 0.507 78 E N -0.145 120.124 120.200 0.115 0.000 2.204 78 E HA -0.220 4.127 4.350 -0.006 0.000 0.195 78 E C 2.037 178.617 176.600 -0.034 0.000 0.990 78 E CA 1.063 57.470 56.400 0.012 0.000 0.821 78 E CB -0.849 28.878 29.700 0.045 0.000 0.750 78 E HN 0.622 nan 8.360 nan 0.000 0.477 79 F N 1.183 121.036 119.950 -0.162 0.000 2.095 79 F HA -0.207 4.316 4.527 -0.006 0.000 0.298 79 F C 2.090 177.702 175.800 -0.312 0.000 1.104 79 F CA 1.307 59.139 58.000 -0.279 0.000 1.232 79 F CB -0.189 38.553 39.000 -0.430 0.000 0.987 79 F HN -0.055 nan 8.300 nan 0.000 0.475 80 L N 0.046 121.237 121.223 -0.054 0.000 2.027 80 L HA -0.216 4.120 4.340 -0.006 0.000 0.206 80 L C 2.648 179.485 176.870 -0.055 0.000 1.074 80 L CA 1.133 55.919 54.840 -0.090 0.000 0.745 80 L CB -0.692 41.341 42.059 -0.043 0.000 0.898 80 L HN 0.007 nan 8.230 nan 0.000 0.433 81 K N 0.198 120.491 120.400 -0.179 0.000 2.020 81 K HA -0.184 4.132 4.320 -0.006 0.000 0.212 81 K C 1.832 178.362 176.600 -0.116 0.000 1.050 81 K CA 1.510 57.706 56.287 -0.152 0.000 0.929 81 K CB -0.655 31.725 32.500 -0.199 0.000 0.714 81 K HN 0.272 nan 8.250 nan 0.000 0.443 82 N N 0.874 119.478 118.700 -0.159 0.000 2.364 82 N HA -0.097 4.640 4.740 -0.006 0.000 0.183 82 N C 1.108 176.492 175.510 -0.210 0.000 1.022 82 N CA 0.811 53.757 53.050 -0.173 0.000 0.883 82 N CB 0.064 38.431 38.487 -0.201 0.000 0.965 82 N HN 0.104 nan 8.380 nan 0.000 0.438 83 K N -0.679 119.579 120.400 -0.236 0.000 2.404 83 K HA 0.251 4.568 4.320 -0.006 0.000 0.194 83 K C 0.909 177.400 176.600 -0.182 0.000 1.023 83 K CA 0.256 56.425 56.287 -0.198 0.000 1.094 83 K CB 0.384 32.756 32.500 -0.213 0.000 0.841 83 K HN 0.212 nan 8.250 nan 0.000 0.523 84 G N 0.809 109.488 108.800 -0.201 0.000 2.159 84 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.170 84 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.170 84 G C -0.658 173.990 174.900 -0.420 0.000 1.007 84 G CA -0.626 44.291 45.100 -0.305 0.000 0.672 84 G HN 0.190 nan 8.290 nan 0.000 0.507 85 Y N 1.151 121.426 120.300 -0.040 0.000 2.350 85 Y HA 0.518 5.064 4.550 -0.006 0.000 0.340 85 Y C 1.442 177.342 175.900 0.001 0.000 1.006 85 Y CA -0.212 57.892 58.100 0.006 0.000 1.166 85 Y CB 1.139 39.621 38.460 0.037 0.000 1.168 85 Y HN 0.227 nan 8.280 nan 0.000 0.502 86 E N 2.099 122.378 120.200 0.131 0.000 2.250 86 E HA 0.034 4.380 4.350 -0.006 0.000 0.192 86 E C -0.199 176.496 176.600 0.158 0.000 0.986 86 E CA 0.623 57.083 56.400 0.101 0.000 0.849 86 E CB 0.416 30.160 29.700 0.074 0.000 0.797 86 E HN 0.480 nan 8.360 nan 0.000 0.482 87 K N 0.867 121.422 120.400 0.259 0.000 2.397 87 K HA 0.498 4.814 4.320 -0.006 0.000 0.253 87 K C -1.099 175.766 176.600 0.442 0.000 0.932 87 K CA -0.319 56.158 56.287 0.317 0.000 0.795 87 K CB 2.275 35.016 32.500 0.402 0.000 1.159 87 K HN -0.112 nan 8.250 nan 0.000 0.424 88 I N 2.301 123.068 120.570 0.328 0.000 2.499 88 I HA 0.418 4.585 4.170 -0.006 0.000 0.288 88 I C -0.405 175.901 176.117 0.315 0.000 1.048 88 I CA -0.729 60.780 61.300 0.348 0.000 1.062 88 I CB 2.052 40.171 38.000 0.198 0.000 1.238 88 I HN 0.647 nan 8.210 nan 0.000 0.426 89 A N 5.374 128.435 122.820 0.403 0.000 2.256 89 A HA 0.864 5.180 4.320 -0.006 0.000 0.318 89 A C -0.937 176.817 177.584 0.284 0.000 1.103 89 A CA -0.589 51.629 52.037 0.301 0.000 0.860 89 A CB 1.761 20.988 19.000 0.379 0.000 1.182 89 A HN 0.503 nan 8.150 nan 0.000 0.501 90 V N -0.320 119.736 119.914 0.237 0.000 2.760 90 V HA 0.759 4.876 4.120 -0.006 0.000 0.309 90 V C -0.443 175.754 176.094 0.173 0.000 1.077 90 V CA 0.163 62.580 62.300 0.196 0.000 0.910 90 V CB 1.644 33.571 31.823 0.173 0.000 1.008 90 V HN 1.701 nan 8.190 nan 0.000 0.424 91 A N 4.236 127.141 122.820 0.141 0.000 2.356 91 A HA 0.984 5.301 4.320 -0.006 0.000 0.310 91 A C -0.179 177.447 177.584 0.071 0.000 1.075 91 A CA -0.015 52.085 52.037 0.105 0.000 0.746 91 A CB 1.804 20.874 19.000 0.116 0.000 1.221 91 A HN 1.663 nan 8.150 nan 0.000 0.443 92 G N 0.380 109.206 108.800 0.042 0.000 2.638 92 G HA2 0.583 4.540 3.960 -0.006 0.000 0.302 92 G HA3 0.583 4.540 3.960 -0.006 0.000 0.302 92 G C -1.724 173.175 174.900 -0.002 0.000 1.365 92 G CA -0.489 44.639 45.100 0.045 0.000 0.987 92 G HN 0.958 nan 8.290 nan 0.000 0.495 93 L N 2.361 123.587 121.223 0.005 0.000 2.287 93 L HA 0.684 5.020 4.340 -0.006 0.000 0.287 93 L C 1.031 177.894 176.870 -0.012 0.000 1.022 93 L CA 1.013 55.827 54.840 -0.042 0.000 0.814 93 L CB 1.013 43.047 42.059 -0.042 0.000 1.217 93 L HN 1.062 nan 8.230 nan 0.000 0.420 94 S N 3.332 119.005 115.700 -0.046 0.000 4.114 94 S HA -0.337 4.130 4.470 -0.006 0.000 0.618 94 S C 1.064 175.697 174.600 0.055 0.000 1.937 94 S CA 1.596 59.838 58.200 0.069 0.000 4.228 94 S CB -1.428 61.889 63.200 0.196 0.000 0.216 94 S HN 1.030 nan 8.310 nan 0.000 0.528 95 L N 2.996 124.260 121.223 0.068 0.000 2.127 95 L HA 0.133 4.469 4.340 -0.006 0.000 0.211 95 L C 2.428 179.243 176.870 -0.091 0.000 1.089 95 L CA 3.093 57.884 54.840 -0.081 0.000 0.757 95 L CB -1.439 40.575 42.059 -0.075 0.000 0.899 95 L HN 0.730 nan 8.230 nan 0.000 0.434 96 G N -1.026 107.836 108.800 0.103 0.000 2.450 96 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.220 96 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.220 96 G C 1.494 176.473 174.900 0.132 0.000 1.130 96 G CA 0.608 45.833 45.100 0.208 0.000 0.760 96 G HN 0.605 nan 8.290 nan 0.000 0.557 97 G N 0.189 109.013 108.800 0.041 0.000 2.421 97 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.217 97 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.217 97 G C 1.738 176.645 174.900 0.010 0.000 1.143 97 G CA 0.985 46.096 45.100 0.018 0.000 0.784 97 G HN 0.310 nan 8.290 nan 0.000 0.541 98 V N 0.584 120.467 119.914 -0.052 0.000 2.287 98 V HA -0.137 3.979 4.120 -0.006 0.000 0.248 98 V C 2.491 178.565 176.094 -0.033 0.000 1.053 98 V CA 1.451 63.687 62.300 -0.106 0.000 1.027 98 V CB -0.602 31.073 31.823 -0.246 0.000 0.646 98 V HN 0.280 nan 8.190 nan 0.000 0.447 99 F N 0.759 120.717 119.950 0.014 0.000 2.234 99 F HA -0.093 4.430 4.527 -0.006 0.000 0.299 99 F C 2.649 178.504 175.800 0.092 0.000 1.087 99 F CA 1.194 59.237 58.000 0.072 0.000 1.340 99 F CB -1.128 37.955 39.000 0.140 0.000 1.031 99 F HN 0.071 nan 8.300 nan 0.000 0.500 100 S N 0.434 116.274 115.700 0.233 0.000 2.356 100 S HA -0.160 4.307 4.470 -0.006 0.000 0.223 100 S C 2.251 176.902 174.600 0.085 0.000 1.032 100 S CA 1.097 59.385 58.200 0.146 0.000 1.005 100 S CB -0.593 62.672 63.200 0.108 0.000 0.867 100 S HN 0.284 nan 8.310 nan 0.000 0.449 101 L N 1.265 122.522 121.223 0.057 0.000 2.046 101 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 101 L C 2.580 179.383 176.870 -0.112 0.000 1.077 101 L CA 1.331 56.190 54.840 0.032 0.000 0.747 101 L CB -0.427 41.667 42.059 0.059 0.000 0.896 101 L HN 0.259 nan 8.230 nan 0.000 0.432 102 K N 0.124 120.402 120.400 -0.203 0.000 2.057 102 K HA -0.229 4.087 4.320 -0.006 0.000 0.207 102 K C 2.168 178.427 176.600 -0.568 0.000 1.049 102 K CA 1.330 57.201 56.287 -0.693 0.000 0.931 102 K CB -0.108 32.080 32.500 -0.521 0.000 0.714 102 K HN 0.042 nan 8.250 nan 0.000 0.440 103 L N 0.906 122.108 121.223 -0.034 0.000 2.079 103 L HA -0.078 4.258 4.340 -0.006 0.000 0.210 103 L C 2.161 178.962 176.870 -0.115 0.000 1.081 103 L CA 2.107 56.954 54.840 0.011 0.000 0.752 103 L CB -1.052 41.027 42.059 0.034 0.000 0.896 103 L HN 0.352 nan 8.230 nan 0.000 0.433 104 G N -1.450 107.297 108.800 -0.087 0.000 2.470 104 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.220 104 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.220 104 G C 0.991 175.926 174.900 0.059 0.000 1.121 104 G CA 1.007 46.111 45.100 0.005 0.000 0.766 104 G HN 0.648 nan 8.290 nan 0.000 0.553 105 Y N -1.743 118.589 120.300 0.053 0.000 2.636 105 Y HA 0.559 5.106 4.550 -0.006 0.000 0.260 105 Y C 1.626 177.538 175.900 0.020 0.000 1.177 105 Y CA -0.075 58.051 58.100 0.043 0.000 1.209 105 Y CB -0.194 38.287 38.460 0.035 0.000 1.166 105 Y HN -0.033 nan 8.280 nan 0.000 0.531 106 T N -0.098 114.434 114.554 -0.036 0.000 3.026 106 T HA 0.264 4.610 4.350 -0.006 0.000 0.245 106 T C 0.408 175.087 174.700 -0.035 0.000 1.004 106 T CA 0.823 62.926 62.100 0.004 0.000 1.069 106 T CB 0.212 69.097 68.868 0.027 0.000 1.005 106 T HN 0.198 nan 8.240 nan 0.000 0.472 107 V N -1.122 118.723 119.914 -0.115 0.000 3.160 107 V HA 0.709 4.826 4.120 -0.006 0.000 0.310 107 V C -3.339 172.716 176.094 -0.066 0.000 1.181 107 V CA -3.150 59.051 62.300 -0.166 0.000 1.047 107 V CB 1.404 32.896 31.823 -0.552 0.000 1.068 107 V HN -0.178 nan 8.190 nan 0.000 0.441 108 P HA 0.445 nan 4.420 nan 0.000 0.271 108 P C -0.990 176.406 177.300 0.160 0.000 1.233 108 P CA 0.240 63.404 63.100 0.107 0.000 0.764 108 P CB 0.148 31.932 31.700 0.141 0.000 0.825 109 I N 2.910 123.546 120.570 0.110 0.000 2.533 109 I HA 0.161 4.328 4.170 -0.006 0.000 0.290 109 I C 1.238 177.380 176.117 0.041 0.000 1.056 109 I CA -0.613 60.759 61.300 0.119 0.000 1.057 109 I CB 2.187 40.247 38.000 0.099 0.000 1.240 109 I HN 0.303 nan 8.210 nan 0.000 0.423 110 E N 4.045 124.229 120.200 -0.028 0.000 2.112 110 E HA 0.172 4.518 4.350 -0.006 0.000 0.190 110 E C 0.559 177.029 176.600 -0.218 0.000 0.979 110 E CA 0.713 56.965 56.400 -0.247 0.000 0.814 110 E CB 0.395 29.705 29.700 -0.649 0.000 0.762 110 E HN 0.837 nan 8.360 nan 0.000 0.460 111 G N -0.803 107.965 108.800 -0.054 0.000 2.667 111 G HA2 0.512 4.468 3.960 -0.006 0.000 0.294 111 G HA3 0.512 4.468 3.960 -0.006 0.000 0.294 111 G C -1.491 173.555 174.900 0.243 0.000 1.467 111 G CA -0.810 44.356 45.100 0.111 0.000 0.852 111 G HN 0.055 nan 8.290 nan 0.000 0.521 112 I N 0.680 121.443 120.570 0.322 0.000 2.465 112 I HA 0.481 4.647 4.170 -0.006 0.000 0.291 112 I C -0.512 175.718 176.117 0.187 0.000 1.014 112 I CA -1.161 60.272 61.300 0.222 0.000 1.093 112 I CB 2.370 40.456 38.000 0.142 0.000 1.267 112 I HN 0.168 nan 8.210 nan 0.000 0.431 113 V N 4.402 124.392 119.914 0.127 0.000 2.378 113 V HA 0.364 4.480 4.120 -0.006 0.000 0.288 113 V C 0.000 176.052 176.094 -0.069 0.000 1.016 113 V CA -0.462 61.825 62.300 -0.021 0.000 0.840 113 V CB 1.645 33.488 31.823 0.035 0.000 0.994 113 V HN 0.756 nan 8.190 nan 0.000 0.431 114 T N 6.961 121.425 114.554 -0.151 0.000 2.771 114 T HA 0.649 4.995 4.350 -0.006 0.000 0.281 114 T C -0.444 174.126 174.700 -0.216 0.000 0.982 114 T CA -0.407 61.616 62.100 -0.128 0.000 0.978 114 T CB 0.439 69.256 68.868 -0.086 0.000 0.930 114 T HN 0.562 nan 8.240 nan 0.000 0.447 115 M N 4.006 123.498 119.600 -0.181 0.000 2.044 115 M HA 0.321 4.798 4.480 -0.006 0.000 0.333 115 M C 0.271 176.455 176.300 -0.193 0.000 1.004 115 M CA -0.523 54.638 55.300 -0.230 0.000 0.954 115 M CB 0.852 33.318 32.600 -0.223 0.000 1.468 115 M HN 0.821 nan 8.290 nan 0.000 0.414 116 C N 2.250 121.444 119.300 -0.177 0.000 4.350 116 C HA -0.142 4.314 4.460 -0.006 0.000 0.302 116 C C 1.039 176.041 174.990 0.020 0.000 1.390 116 C CA 0.257 59.222 59.018 -0.089 0.000 2.016 116 C CB -3.134 24.475 27.740 -0.219 0.000 1.271 116 C HN 0.932 nan 8.230 nan 0.000 0.760 117 A N 1.782 124.594 122.820 -0.013 0.000 2.409 117 A HA 0.588 4.904 4.320 -0.006 0.000 0.267 117 A C -1.186 176.428 177.584 0.050 0.000 1.127 117 A CA -0.751 51.295 52.037 0.015 0.000 0.795 117 A CB 0.356 19.343 19.000 -0.023 0.000 1.061 117 A HN 0.475 nan 8.150 nan 0.000 0.502 118 P HA 0.218 nan 4.420 nan 0.000 0.279 118 P C -0.097 177.222 177.300 0.032 0.000 1.239 118 P CA -0.085 63.062 63.100 0.078 0.000 0.789 118 P CB 1.172 32.911 31.700 0.065 0.000 0.933 119 M N 1.086 120.717 119.600 0.051 0.000 2.289 119 M HA 0.190 4.667 4.480 -0.006 0.000 0.335 119 M C -0.375 175.768 176.300 -0.263 0.000 0.961 119 M CA 0.167 55.405 55.300 -0.102 0.000 1.018 119 M CB 0.168 32.677 32.600 -0.152 0.000 1.678 119 M HN 0.293 nan 8.290 nan 0.000 0.589 120 Y N 0.784 121.083 120.300 -0.001 0.000 2.549 120 Y HA 0.684 5.230 4.550 -0.006 0.000 0.339 120 Y C 0.451 176.346 175.900 -0.007 0.000 1.053 120 Y CA -1.216 56.883 58.100 -0.002 0.000 1.105 120 Y CB 1.443 39.907 38.460 0.007 0.000 1.258 120 Y HN 0.033 nan 8.280 nan 0.000 0.478 121 I N -1.377 119.281 120.570 0.147 0.000 3.237 121 I HA 0.761 4.927 4.170 -0.006 0.000 0.308 121 I C -0.987 175.177 176.117 0.079 0.000 1.093 121 I CA -1.251 60.097 61.300 0.080 0.000 1.001 121 I CB 2.273 40.293 38.000 0.034 0.000 1.245 121 I HN 0.448 nan 8.210 nan 0.000 0.485 122 K N 0.318 120.751 120.400 0.056 0.000 2.331 122 K HA 0.512 4.828 4.320 -0.006 0.000 0.238 122 K C -0.470 176.158 176.600 0.047 0.000 1.058 122 K CA -0.690 55.627 56.287 0.050 0.000 0.871 122 K CB 1.951 34.480 32.500 0.048 0.000 1.292 122 K HN 0.884 nan 8.250 nan 0.000 0.470 123 S N -0.513 115.215 115.700 0.047 0.000 2.584 123 S HA -0.009 4.457 4.470 -0.006 0.000 0.270 123 S C 1.037 175.672 174.600 0.058 0.000 1.346 123 S CA -0.103 58.124 58.200 0.045 0.000 1.018 123 S CB 1.315 64.540 63.200 0.042 0.000 0.899 123 S HN 0.816 nan 8.310 nan 0.000 0.542 124 E N 1.072 121.302 120.200 0.050 0.000 2.150 124 E HA -0.237 4.110 4.350 -0.006 0.000 0.193 124 E C 1.802 178.468 176.600 0.110 0.000 0.985 124 E CA 1.456 57.898 56.400 0.069 0.000 0.814 124 E CB -0.233 29.488 29.700 0.036 0.000 0.752 124 E HN 0.923 nan 8.360 nan 0.000 0.466 125 E N -0.068 120.187 120.200 0.091 0.000 2.038 125 E HA -0.190 4.156 4.350 -0.006 0.000 0.195 125 E C 2.026 178.724 176.600 0.163 0.000 1.000 125 E CA 1.789 58.262 56.400 0.123 0.000 0.803 125 E CB -0.571 29.178 29.700 0.081 0.000 0.750 125 E HN 0.066 nan 8.360 nan 0.000 0.448 126 T N 1.090 115.713 114.554 0.115 0.000 2.788 126 T HA -0.112 4.235 4.350 -0.006 0.000 0.268 126 T C 1.888 176.664 174.700 0.126 0.000 1.044 126 T CA 1.802 63.963 62.100 0.102 0.000 1.139 126 T CB -0.203 68.707 68.868 0.070 0.000 0.867 126 T HN 0.175 nan 8.240 nan 0.000 0.454 127 M N -0.329 119.360 119.600 0.149 0.000 2.132 127 M HA -0.028 4.449 4.480 -0.006 0.000 0.263 127 M C 2.154 178.609 176.300 0.257 0.000 1.065 127 M CA 1.581 56.998 55.300 0.194 0.000 1.122 127 M CB -0.492 32.217 32.600 0.181 0.000 1.365 127 M HN 0.240 nan 8.290 nan 0.000 0.411 128 Y N 1.393 121.775 120.300 0.137 0.000 2.224 128 Y HA -0.222 4.325 4.550 -0.006 0.000 0.289 128 Y C 2.101 178.084 175.900 0.138 0.000 1.146 128 Y CA 1.666 59.855 58.100 0.149 0.000 1.182 128 Y CB -0.008 38.517 38.460 0.109 0.000 0.983 128 Y HN 0.236 nan 8.280 nan 0.000 0.524 129 E N -0.512 119.770 120.200 0.137 0.000 2.171 129 E HA -0.240 4.106 4.350 -0.006 0.000 0.197 129 E C 2.294 178.887 176.600 -0.012 0.000 0.997 129 E CA 1.028 57.452 56.400 0.039 0.000 0.810 129 E CB -0.444 29.300 29.700 0.074 0.000 0.738 129 E HN 0.676 nan 8.360 nan 0.000 0.467 130 G N 0.487 109.303 108.800 0.026 0.000 2.421 130 G HA2 -0.171 3.786 3.960 -0.006 0.000 0.217 130 G HA3 -0.171 3.786 3.960 -0.006 0.000 0.217 130 G C 1.707 176.590 174.900 -0.028 0.000 1.143 130 G CA 0.406 45.513 45.100 0.012 0.000 0.784 130 G HN 0.114 nan 8.290 nan 0.000 0.541 131 V N 1.061 120.950 119.914 -0.041 0.000 2.343 131 V HA -0.120 3.997 4.120 -0.006 0.000 0.247 131 V C 2.884 178.928 176.094 -0.082 0.000 1.051 131 V CA 1.290 63.561 62.300 -0.048 0.000 1.036 131 V CB -0.439 31.395 31.823 0.018 0.000 0.654 131 V HN 0.329 nan 8.190 nan 0.000 0.451 132 L N -0.208 120.884 121.223 -0.217 0.000 2.046 132 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 132 L C 2.650 179.416 176.870 -0.172 0.000 1.077 132 L CA 1.734 56.445 54.840 -0.215 0.000 0.747 132 L CB -0.506 41.446 42.059 -0.179 0.000 0.896 132 L HN 0.350 nan 8.230 nan 0.000 0.432 133 E N -0.374 119.769 120.200 -0.094 0.000 2.106 133 E HA -0.256 4.090 4.350 -0.006 0.000 0.192 133 E C 1.986 178.555 176.600 -0.052 0.000 0.984 133 E CA 1.131 57.492 56.400 -0.065 0.000 0.806 133 E CB -0.289 29.396 29.700 -0.026 0.000 0.750 133 E HN 0.453 nan 8.360 nan 0.000 0.458 134 Y N 0.253 120.456 120.300 -0.162 0.000 2.181 134 Y HA -0.122 4.425 4.550 -0.006 0.000 0.288 134 Y C 1.990 177.785 175.900 -0.175 0.000 1.146 134 Y CA 1.860 59.864 58.100 -0.159 0.000 1.164 134 Y CB -0.740 37.594 38.460 -0.209 0.000 0.982 134 Y HN 0.072 nan 8.280 nan 0.000 0.515 135 A N 1.128 123.662 122.820 -0.477 0.000 1.933 135 A HA -0.165 4.152 4.320 -0.006 0.000 0.218 135 A C 2.353 179.668 177.584 -0.449 0.000 1.175 135 A CA 1.670 53.293 52.037 -0.691 0.000 0.628 135 A CB -0.595 17.781 19.000 -1.041 0.000 0.814 135 A HN 0.537 nan 8.150 nan 0.000 0.444 136 R N -0.528 119.784 120.500 -0.313 0.000 2.073 136 R HA -0.153 4.184 4.340 -0.006 0.000 0.234 136 R C 2.321 178.527 176.300 -0.156 0.000 1.134 136 R CA 1.424 57.405 56.100 -0.198 0.000 0.952 136 R CB -0.477 29.741 30.300 -0.138 0.000 0.850 136 R HN 0.789 nan 8.270 nan 0.000 0.433 137 E N 0.531 120.641 120.200 -0.150 0.000 2.110 137 E HA -0.244 4.103 4.350 -0.006 0.000 0.193 137 E C 1.801 178.318 176.600 -0.139 0.000 0.988 137 E CA 1.212 57.541 56.400 -0.118 0.000 0.804 137 E CB -0.220 29.434 29.700 -0.077 0.000 0.745 137 E HN 0.401 nan 8.360 nan 0.000 0.458 138 Y N 1.440 121.518 120.300 -0.369 0.000 2.145 138 Y HA -0.190 4.356 4.550 -0.006 0.000 0.286 138 Y C 2.196 177.951 175.900 -0.241 0.000 1.145 138 Y CA 2.333 60.215 58.100 -0.363 0.000 1.148 138 Y CB 0.089 38.195 38.460 -0.591 0.000 0.981 138 Y HN -0.048 nan 8.280 nan 0.000 0.507 139 K N 0.041 120.434 120.400 -0.012 0.000 2.155 139 K HA -0.145 4.172 4.320 -0.006 0.000 0.203 139 K C 2.140 178.693 176.600 -0.079 0.000 1.052 139 K CA 1.151 57.423 56.287 -0.024 0.000 0.948 139 K CB -0.125 32.346 32.500 -0.048 0.000 0.728 139 K HN 0.198 nan 8.250 nan 0.000 0.448 140 K N 1.444 121.788 120.400 -0.093 0.000 2.063 140 K HA -0.162 4.155 4.320 -0.006 0.000 0.208 140 K C 1.995 178.532 176.600 -0.105 0.000 1.048 140 K CA 1.431 57.666 56.287 -0.087 0.000 0.928 140 K CB 0.086 32.538 32.500 -0.081 0.000 0.713 140 K HN 0.047 nan 8.250 nan 0.000 0.442 141 R N 0.169 120.578 120.500 -0.151 0.000 2.193 141 R HA -0.049 4.288 4.340 -0.006 0.000 0.213 141 R C 1.880 178.059 176.300 -0.201 0.000 1.055 141 R CA 0.943 56.934 56.100 -0.181 0.000 0.995 141 R CB 0.046 30.204 30.300 -0.236 0.000 0.893 141 R HN 0.319 nan 8.270 nan 0.000 0.459 142 E N -0.248 119.824 120.200 -0.214 0.000 2.268 142 E HA -0.060 4.287 4.350 -0.006 0.000 0.195 142 E C 0.701 177.244 176.600 -0.095 0.000 0.995 142 E CA 0.664 56.968 56.400 -0.161 0.000 0.836 142 E CB 0.167 29.803 29.700 -0.106 0.000 0.763 142 E HN 0.512 nan 8.360 nan 0.000 0.491 143 G N 1.807 110.556 108.800 -0.085 0.000 2.165 143 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.226 143 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.226 143 G C -0.161 174.713 174.900 -0.044 0.000 1.035 143 G CA -0.125 44.939 45.100 -0.060 0.000 0.744 143 G HN 0.066 nan 8.290 nan 0.000 0.501 144 K N 0.759 121.133 120.400 -0.043 0.000 2.202 144 K HA 0.472 4.789 4.320 -0.006 0.000 0.264 144 K C 1.264 177.847 176.600 -0.029 0.000 1.010 144 K CA 0.277 56.546 56.287 -0.030 0.000 0.940 144 K CB 1.011 33.496 32.500 -0.026 0.000 0.983 144 K HN 0.585 nan 8.250 nan 0.000 0.475 145 S N 0.646 116.333 115.700 -0.021 0.000 2.579 145 S HA -0.037 4.429 4.470 -0.006 0.000 0.275 145 S C 1.189 175.778 174.600 -0.019 0.000 1.345 145 S CA -0.339 57.850 58.200 -0.018 0.000 1.031 145 S CB 1.258 64.451 63.200 -0.012 0.000 0.892 145 S HN 0.670 nan 8.310 nan 0.000 0.529 146 E N 1.377 121.566 120.200 -0.019 0.000 2.097 146 E HA -0.246 4.101 4.350 -0.006 0.000 0.196 146 E C 1.913 178.505 176.600 -0.014 0.000 1.000 146 E CA 2.251 58.640 56.400 -0.018 0.000 0.804 146 E CB -0.427 29.264 29.700 -0.016 0.000 0.740 146 E HN 0.939 nan 8.360 nan 0.000 0.454 147 E N -0.498 119.696 120.200 -0.009 0.000 2.072 147 E HA -0.281 4.065 4.350 -0.006 0.000 0.191 147 E C 2.086 178.684 176.600 -0.003 0.000 0.985 147 E CA 1.364 57.761 56.400 -0.004 0.000 0.801 147 E CB -0.203 29.495 29.700 -0.002 0.000 0.750 147 E HN 0.196 nan 8.360 nan 0.000 0.452 148 Q N 0.869 120.666 119.800 -0.005 0.000 2.079 148 Q HA -0.096 4.241 4.340 -0.006 0.000 0.200 148 Q C 2.011 178.007 176.000 -0.006 0.000 0.974 148 Q CA 1.795 57.597 55.803 -0.003 0.000 0.840 148 Q CB -0.238 28.497 28.738 -0.004 0.000 0.898 148 Q HN 0.500 nan 8.270 nan 0.000 0.430 149 I N 0.128 120.688 120.570 -0.017 0.000 2.286 149 I HA -0.233 3.933 4.170 -0.006 0.000 0.248 149 I C 2.069 178.173 176.117 -0.022 0.000 1.115 149 I CA 1.310 62.593 61.300 -0.029 0.000 1.392 149 I CB -0.142 37.833 38.000 -0.042 0.000 1.065 149 I HN 0.281 nan 8.210 nan 0.000 0.418 150 E N 0.436 120.629 120.200 -0.012 0.000 2.072 150 E HA -0.233 4.113 4.350 -0.006 0.000 0.191 150 E C 2.225 178.832 176.600 0.011 0.000 0.985 150 E CA 1.127 57.526 56.400 -0.002 0.000 0.801 150 E CB 0.057 29.757 29.700 0.000 0.000 0.750 150 E HN 0.451 nan 8.360 nan 0.000 0.452 151 Q N 0.205 120.013 119.800 0.013 0.000 2.020 151 Q HA -0.193 4.144 4.340 -0.006 0.000 0.202 151 Q C 2.090 178.111 176.000 0.036 0.000 0.982 151 Q CA 1.489 57.307 55.803 0.024 0.000 0.838 151 Q CB -0.150 28.601 28.738 0.021 0.000 0.899 151 Q HN 0.372 nan 8.270 nan 0.000 0.423 152 E N 0.152 120.369 120.200 0.028 0.000 2.118 152 E HA -0.181 4.165 4.350 -0.006 0.000 0.195 152 E C 1.949 178.589 176.600 0.068 0.000 0.992 152 E CA 0.878 57.304 56.400 0.043 0.000 0.804 152 E CB -0.057 29.654 29.700 0.017 0.000 0.741 152 E HN 0.340 nan 8.360 nan 0.000 0.458 153 M N 0.628 120.248 119.600 0.034 0.000 2.254 153 M HA -0.066 4.410 4.480 -0.006 0.000 0.265 153 M C 1.822 178.198 176.300 0.127 0.000 1.066 153 M CA 1.225 56.557 55.300 0.053 0.000 1.123 153 M CB -0.650 31.942 32.600 -0.014 0.000 1.388 153 M HN 0.065 nan 8.290 nan 0.000 0.425 154 E N 0.407 120.659 120.200 0.088 0.000 2.085 154 E HA -0.248 4.098 4.350 -0.006 0.000 0.194 154 E C 2.021 178.688 176.600 0.112 0.000 0.994 154 E CA 1.608 58.061 56.400 0.089 0.000 0.801 154 E CB -0.179 29.557 29.700 0.059 0.000 0.743 154 E HN 0.502 nan 8.360 nan 0.000 0.453 155 K N 0.360 120.832 120.400 0.119 0.000 2.116 155 K HA -0.113 4.204 4.320 -0.006 0.000 0.203 155 K C 1.961 178.652 176.600 0.151 0.000 1.052 155 K CA 0.648 57.003 56.287 0.114 0.000 0.952 155 K CB -0.193 32.366 32.500 0.098 0.000 0.729 155 K HN 0.052 nan 8.250 nan 0.000 0.446 156 F N 2.547 122.522 119.950 0.041 0.000 2.161 156 F HA -0.162 4.362 4.527 -0.006 0.000 0.300 156 F C 1.604 177.465 175.800 0.101 0.000 1.089 156 F CA 1.652 59.684 58.000 0.052 0.000 1.282 156 F CB 0.088 39.100 39.000 0.019 0.000 1.010 156 F HN -0.038 nan 8.300 nan 0.000 0.485 157 K N -0.106 120.445 120.400 0.252 0.000 2.280 157 K HA -0.144 4.173 4.320 -0.006 0.000 0.202 157 K C 1.184 177.825 176.600 0.068 0.000 1.047 157 K CA 0.863 57.273 56.287 0.206 0.000 0.942 157 K CB -0.375 32.247 32.500 0.203 0.000 0.739 157 K HN 0.487 nan 8.250 nan 0.000 0.457 158 Q N 1.017 120.839 119.800 0.036 0.000 2.307 158 Q HA 0.032 4.368 4.340 -0.006 0.000 0.216 158 Q C -0.403 175.571 176.000 -0.043 0.000 0.931 158 Q CA 0.551 56.355 55.803 0.002 0.000 0.953 158 Q CB 0.106 28.856 28.738 0.020 0.000 1.006 158 Q HN 0.050 nan 8.270 nan 0.000 0.472 159 T N 2.340 116.835 114.554 -0.098 0.000 3.548 159 T HA 0.272 4.618 4.350 -0.006 0.000 0.329 159 T C -2.690 171.890 174.700 -0.200 0.000 0.960 159 T CA -1.045 60.968 62.100 -0.146 0.000 1.041 159 T CB 2.197 70.959 68.868 -0.177 0.000 1.065 159 T HN 0.051 nan 8.240 nan 0.000 0.459 160 P HA 0.316 nan 4.420 nan 0.000 0.275 160 P C -0.652 176.542 177.300 -0.176 0.000 1.228 160 P CA -0.701 62.251 63.100 -0.247 0.000 0.786 160 P CB 0.851 32.437 31.700 -0.189 0.000 0.927 161 M N 3.284 122.809 119.600 -0.125 0.000 2.589 161 M HA 0.102 4.579 4.480 -0.006 0.000 0.340 161 M C 1.126 177.423 176.300 -0.006 0.000 1.308 161 M CA -0.345 54.960 55.300 0.009 0.000 1.332 161 M CB 0.150 32.885 32.600 0.225 0.000 1.219 161 M HN 0.202 nan 8.290 nan 0.000 0.467 162 K N 0.248 120.628 120.400 -0.034 0.000 2.103 162 K HA -0.113 4.204 4.320 -0.006 0.000 0.207 162 K C 1.384 177.970 176.600 -0.023 0.000 1.048 162 K CA 1.940 58.207 56.287 -0.034 0.000 0.930 162 K CB -0.600 31.882 32.500 -0.031 0.000 0.716 162 K HN 0.733 nan 8.250 nan 0.000 0.444 163 T N -0.101 114.443 114.554 -0.018 0.000 3.227 163 T HA 0.063 4.410 4.350 -0.006 0.000 0.257 163 T C 1.718 176.392 174.700 -0.042 0.000 1.162 163 T CA 0.315 62.381 62.100 -0.057 0.000 1.051 163 T CB -0.340 68.462 68.868 -0.110 0.000 0.953 163 T HN 0.080 nan 8.240 nan 0.000 0.535 164 L N 0.552 121.783 121.223 0.012 0.000 2.093 164 L HA -0.050 4.286 4.340 -0.006 0.000 0.208 164 L C 2.828 179.688 176.870 -0.016 0.000 1.085 164 L CA 1.209 56.063 54.840 0.022 0.000 0.755 164 L CB -0.417 41.696 42.059 0.090 0.000 0.904 164 L HN 0.358 nan 8.230 nan 0.000 0.435 165 K N 0.594 120.981 120.400 -0.022 0.000 2.063 165 K HA -0.139 4.178 4.320 -0.006 0.000 0.208 165 K C 2.151 178.719 176.600 -0.053 0.000 1.048 165 K CA 1.539 57.806 56.287 -0.032 0.000 0.928 165 K CB -0.508 31.973 32.500 -0.032 0.000 0.713 165 K HN 0.242 nan 8.250 nan 0.000 0.442 166 A N 1.992 124.768 122.820 -0.072 0.000 1.969 166 A HA -0.107 4.210 4.320 -0.006 0.000 0.218 166 A C 2.180 179.699 177.584 -0.107 0.000 1.169 166 A CA 0.970 52.949 52.037 -0.096 0.000 0.635 166 A CB -0.446 18.478 19.000 -0.126 0.000 0.810 166 A HN 0.254 nan 8.150 nan 0.000 0.445 167 L N 0.096 121.253 121.223 -0.111 0.000 2.056 167 L HA -0.179 4.158 4.340 -0.006 0.000 0.207 167 L C 2.400 179.214 176.870 -0.095 0.000 1.078 167 L CA 2.221 56.994 54.840 -0.111 0.000 0.749 167 L CB -0.932 41.047 42.059 -0.134 0.000 0.901 167 L HN 0.521 nan 8.230 nan 0.000 0.433 168 Q N -0.452 119.308 119.800 -0.067 0.000 2.112 168 Q HA -0.264 4.072 4.340 -0.006 0.000 0.206 168 Q C 2.026 177.991 176.000 -0.058 0.000 0.987 168 Q CA 2.203 57.976 55.803 -0.050 0.000 0.858 168 Q CB -0.271 28.449 28.738 -0.028 0.000 0.905 168 Q HN 0.661 nan 8.270 nan 0.000 0.420 169 E N 0.445 120.607 120.200 -0.063 0.000 2.107 169 E HA -0.165 4.182 4.350 -0.006 0.000 0.191 169 E C 1.972 178.530 176.600 -0.069 0.000 0.982 169 E CA 0.597 56.961 56.400 -0.060 0.000 0.809 169 E CB -0.087 29.578 29.700 -0.058 0.000 0.756 169 E HN 0.175 nan 8.360 nan 0.000 0.459 170 L N 1.241 122.410 121.223 -0.089 0.000 2.012 170 L HA -0.183 4.153 4.340 -0.006 0.000 0.210 170 L C 2.041 178.848 176.870 -0.104 0.000 1.073 170 L CA 1.658 56.433 54.840 -0.108 0.000 0.748 170 L CB -0.264 41.711 42.059 -0.139 0.000 0.891 170 L HN 0.088 nan 8.230 nan 0.000 0.431 171 I N -0.335 120.171 120.570 -0.107 0.000 2.226 171 I HA -0.282 3.884 4.170 -0.006 0.000 0.245 171 I C 2.597 178.666 176.117 -0.081 0.000 1.100 171 I CA 1.204 62.445 61.300 -0.098 0.000 1.374 171 I CB -0.637 37.312 38.000 -0.085 0.000 1.057 171 I HN 0.391 nan 8.210 nan 0.000 0.413 172 A N 0.222 122.997 122.820 -0.074 0.000 1.902 172 A HA -0.289 4.028 4.320 -0.006 0.000 0.217 172 A C 1.994 179.539 177.584 -0.065 0.000 1.181 172 A CA 2.297 54.287 52.037 -0.078 0.000 0.623 172 A CB -0.689 18.270 19.000 -0.068 0.000 0.818 172 A HN 0.439 nan 8.150 nan 0.000 0.443 173 D N -0.618 119.763 120.400 -0.032 0.000 2.097 173 D HA -0.110 4.527 4.640 -0.006 0.000 0.197 173 D C 1.802 178.178 176.300 0.127 0.000 0.984 173 D CA 1.504 55.528 54.000 0.040 0.000 0.826 173 D CB -0.071 40.755 40.800 0.043 0.000 0.973 173 D HN 0.126 nan 8.370 nan 0.000 0.460 174 V N 0.457 120.419 119.914 0.081 0.000 2.407 174 V HA -0.189 3.927 4.120 -0.006 0.000 0.248 174 V C 2.572 178.712 176.094 0.077 0.000 1.055 174 V CA 1.806 64.198 62.300 0.153 0.000 1.049 174 V CB -0.594 31.269 31.823 0.067 0.000 0.662 174 V HN 0.223 nan 8.190 nan 0.000 0.455 175 R N 0.312 120.799 120.500 -0.021 0.000 2.091 175 R HA -0.246 4.091 4.340 -0.006 0.000 0.238 175 R C 2.023 178.254 176.300 -0.115 0.000 1.136 175 R CA 2.282 58.336 56.100 -0.077 0.000 0.959 175 R CB -0.424 29.797 30.300 -0.131 0.000 0.856 175 R HN 0.514 nan 8.270 nan 0.000 0.437 176 D N -0.776 119.524 120.400 -0.166 0.000 2.310 176 D HA -0.124 4.512 4.640 -0.006 0.000 0.212 176 D C 0.816 176.834 176.300 -0.471 0.000 0.965 176 D CA 0.905 54.722 54.000 -0.306 0.000 0.879 176 D CB 0.118 40.698 40.800 -0.367 0.000 0.921 176 D HN 0.372 nan 8.370 nan 0.000 0.510 177 H N -0.586 118.367 119.070 -0.195 0.000 2.594 177 H HA 0.178 4.730 4.556 -0.006 0.000 0.279 177 H C 1.754 176.902 175.328 -0.301 0.000 1.042 177 H CA -0.060 55.764 56.048 -0.373 0.000 1.177 177 H CB 0.469 29.785 29.762 -0.743 0.000 1.524 177 H HN 0.217 nan 8.280 nan 0.000 0.537 178 L N 1.106 122.288 121.223 -0.068 0.000 2.187 178 L HA -0.186 4.150 4.340 -0.006 0.000 0.213 178 L C 2.182 179.004 176.870 -0.080 0.000 1.100 178 L CA 1.450 56.273 54.840 -0.028 0.000 0.765 178 L CB -0.184 41.850 42.059 -0.041 0.000 0.904 178 L HN 0.308 nan 8.230 nan 0.000 0.437 179 D N 0.142 120.472 120.400 -0.116 0.000 2.371 179 D HA -0.160 4.476 4.640 -0.006 0.000 0.221 179 D C 1.781 178.015 176.300 -0.110 0.000 0.986 179 D CA 0.725 54.645 54.000 -0.133 0.000 0.899 179 D CB -0.069 40.666 40.800 -0.108 0.000 0.902 179 D HN 0.411 nan 8.370 nan 0.000 0.530 180 L N 0.122 121.302 121.223 -0.072 0.000 2.591 180 L HA 0.233 4.570 4.340 -0.006 0.000 0.228 180 L C 0.944 177.908 176.870 0.157 0.000 1.133 180 L CA -0.006 54.863 54.840 0.047 0.000 0.880 180 L CB 0.031 42.041 42.059 -0.081 0.000 1.033 180 L HN -0.104 nan 8.230 nan 0.000 0.450 181 I N -1.098 119.486 120.570 0.024 0.000 2.342 181 I HA 0.032 4.198 4.170 -0.006 0.000 0.291 181 I C 0.220 176.247 176.117 -0.149 0.000 1.010 181 I CA -0.046 61.299 61.300 0.075 0.000 1.308 181 I CB 0.998 39.053 38.000 0.091 0.000 1.400 181 I HN -0.004 nan 8.210 nan 0.000 0.488 182 Y N 4.290 124.626 120.300 0.061 0.000 2.432 182 Y HA 0.398 4.944 4.550 -0.006 0.000 0.252 182 Y C 1.288 177.215 175.900 0.045 0.000 1.097 182 Y CA -0.299 57.825 58.100 0.040 0.000 1.250 182 Y CB 0.418 38.897 38.460 0.031 0.000 1.245 182 Y HN 0.590 nan 8.280 nan 0.000 0.522 183 A N 1.754 124.684 122.820 0.182 0.000 2.445 183 A HA 0.298 4.615 4.320 -0.006 0.000 0.242 183 A C -2.434 175.231 177.584 0.134 0.000 1.075 183 A CA -1.200 50.916 52.037 0.132 0.000 0.777 183 A CB -0.414 18.655 19.000 0.115 0.000 1.013 183 A HN -0.015 nan 8.150 nan 0.000 0.493 184 P HA 0.148 nan 4.420 nan 0.000 0.262 184 P C -0.452 177.092 177.300 0.408 0.000 1.182 184 P CA 0.776 64.014 63.100 0.230 0.000 0.761 184 P CB 0.523 32.297 31.700 0.124 0.000 0.795 185 T N 3.928 118.698 114.554 0.360 0.000 2.921 185 T HA 0.464 4.810 4.350 -0.006 0.000 0.297 185 T C -1.312 173.383 174.700 -0.009 0.000 1.013 185 T CA -0.192 62.026 62.100 0.196 0.000 0.990 185 T CB 0.589 69.520 68.868 0.105 0.000 1.023 185 T HN 0.076 nan 8.240 nan 0.000 0.447 186 F N 4.358 123.962 119.950 -0.577 0.000 2.427 186 F HA 0.631 5.154 4.527 -0.006 0.000 0.348 186 F C -0.904 174.704 175.800 -0.320 0.000 1.125 186 F CA -1.756 55.834 58.000 -0.683 0.000 0.989 186 F CB 0.649 38.815 39.000 -1.391 0.000 1.165 186 F HN 0.246 nan 8.300 nan 0.000 0.442 187 V N 7.199 127.033 119.914 -0.133 0.000 2.364 187 V HA 0.387 4.504 4.120 -0.006 0.000 0.272 187 V C -0.201 175.583 176.094 -0.516 0.000 1.036 187 V CA -0.666 61.465 62.300 -0.282 0.000 0.880 187 V CB 1.083 32.832 31.823 -0.123 0.000 0.991 187 V HN 0.524 nan 8.190 nan 0.000 0.460 188 V N 4.968 124.526 119.914 -0.594 0.000 2.459 188 V HA 0.638 4.754 4.120 -0.006 0.000 0.295 188 V C -0.306 175.569 176.094 -0.365 0.000 1.029 188 V CA -0.406 61.588 62.300 -0.510 0.000 0.874 188 V CB 1.785 33.258 31.823 -0.584 0.000 0.985 188 V HN 0.948 nan 8.190 nan 0.000 0.438 189 Q N 3.414 123.029 119.800 -0.308 0.000 2.309 189 Q HA 0.694 5.030 4.340 -0.006 0.000 0.273 189 Q C -0.716 175.298 176.000 0.023 0.000 1.040 189 Q CA -0.314 55.327 55.803 -0.270 0.000 0.834 189 Q CB 2.069 30.422 28.738 -0.641 0.000 1.345 189 Q HN 0.975 nan 8.270 nan 0.000 0.414 190 A N 3.225 126.098 122.820 0.088 0.000 2.451 190 A HA 0.302 4.618 4.320 -0.006 0.000 0.266 190 A C 0.792 178.540 177.584 0.274 0.000 1.119 190 A CA 0.088 52.242 52.037 0.195 0.000 0.786 190 A CB 0.332 19.414 19.000 0.137 0.000 1.061 190 A HN 0.884 nan 8.150 nan 0.000 0.503 191 R N 1.473 122.145 120.500 0.285 0.000 2.091 191 R HA -0.128 4.209 4.340 -0.006 0.000 0.238 191 R C 0.357 176.501 176.300 -0.259 0.000 1.136 191 R CA 1.851 57.980 56.100 0.049 0.000 0.959 191 R CB -0.132 30.016 30.300 -0.254 0.000 0.856 191 R HN 0.840 nan 8.270 nan 0.000 0.437 192 H N 0.238 119.393 119.070 0.142 0.000 2.423 192 H HA 0.152 4.705 4.556 -0.006 0.000 0.227 192 H C -0.835 174.551 175.328 0.097 0.000 1.596 192 H CA -0.552 55.550 56.048 0.089 0.000 1.207 192 H CB -0.234 29.564 29.762 0.059 0.000 1.595 192 H HN 0.193 nan 8.280 nan 0.000 0.534 193 D N 2.522 123.022 120.400 0.167 0.000 2.295 193 D HA -0.041 4.595 4.640 -0.006 0.000 0.248 193 D C 1.264 177.627 176.300 0.104 0.000 1.154 193 D CA -0.115 53.982 54.000 0.161 0.000 0.857 193 D CB 1.269 42.181 40.800 0.187 0.000 1.117 193 D HN 0.475 nan 8.370 nan 0.000 0.468 194 E N 4.119 124.372 120.200 0.088 0.000 2.481 194 E HA -0.092 4.254 4.350 -0.006 0.000 0.195 194 E C 0.674 177.265 176.600 -0.016 0.000 1.047 194 E CA 0.404 56.828 56.400 0.041 0.000 0.867 194 E CB 0.121 29.851 29.700 0.049 0.000 0.858 194 E HN 0.474 nan 8.360 nan 0.000 0.513 195 M N 0.725 120.271 119.600 -0.090 0.000 2.449 195 M HA 0.338 4.815 4.480 -0.006 0.000 0.262 195 M C 1.280 177.460 176.300 -0.200 0.000 1.152 195 M CA 0.199 55.368 55.300 -0.218 0.000 1.104 195 M CB 0.289 32.550 32.600 -0.565 0.000 1.416 195 M HN 0.115 nan 8.290 nan 0.000 0.519 196 I N -3.047 117.446 120.570 -0.129 0.000 3.264 196 I HA 0.468 4.634 4.170 -0.006 0.000 0.315 196 I C -0.429 175.697 176.117 0.014 0.000 1.154 196 I CA -1.043 60.234 61.300 -0.038 0.000 0.962 196 I CB 2.062 40.068 38.000 0.010 0.000 1.265 196 I HN -0.035 nan 8.210 nan 0.000 0.463 197 N N 2.652 121.367 118.700 0.024 0.000 2.442 197 N HA 0.313 5.049 4.740 -0.006 0.000 0.265 197 N C -1.834 173.718 175.510 0.070 0.000 1.138 197 N CA -1.576 51.452 53.050 -0.037 0.000 0.956 197 N CB 1.017 39.341 38.487 -0.273 0.000 1.067 197 N HN 0.429 nan 8.380 nan 0.000 0.474 198 P HA -0.095 nan 4.420 nan 0.000 0.223 198 P C 0.388 177.874 177.300 0.309 0.000 1.151 198 P CA 0.917 64.152 63.100 0.224 0.000 0.787 198 P CB 0.186 32.055 31.700 0.283 0.000 0.788 199 D N -0.486 120.041 120.400 0.213 0.000 2.351 199 D HA -0.105 4.532 4.640 -0.006 0.000 0.216 199 D C 1.665 178.175 176.300 0.350 0.000 0.968 199 D CA 0.751 54.917 54.000 0.276 0.000 0.899 199 D CB -0.305 40.588 40.800 0.154 0.000 0.907 199 D HN -0.070 nan 8.370 nan 0.000 0.514 200 S N -0.257 115.659 115.700 0.361 0.000 2.392 200 S HA -0.298 4.169 4.470 -0.006 0.000 0.232 200 S C 2.074 176.753 174.600 0.131 0.000 1.041 200 S CA 1.191 59.553 58.200 0.271 0.000 1.026 200 S CB -0.483 62.839 63.200 0.203 0.000 0.845 200 S HN 0.528 nan 8.310 nan 0.000 0.465 201 A N 2.285 125.151 122.820 0.077 0.000 1.930 201 A HA -0.121 4.196 4.320 -0.006 0.000 0.217 201 A C 1.953 179.570 177.584 0.056 0.000 1.175 201 A CA 1.392 53.388 52.037 -0.070 0.000 0.627 201 A CB -0.529 18.202 19.000 -0.449 0.000 0.815 201 A HN 0.455 nan 8.150 nan 0.000 0.443 202 N N 0.213 119.030 118.700 0.194 0.000 2.244 202 N HA -0.083 4.653 4.740 -0.006 0.000 0.183 202 N C 1.584 177.212 175.510 0.198 0.000 1.016 202 N CA 1.143 54.341 53.050 0.247 0.000 0.866 202 N CB -0.304 38.351 38.487 0.280 0.000 0.980 202 N HN 0.359 nan 8.380 nan 0.000 0.430 203 I N 1.596 122.255 120.570 0.148 0.000 2.163 203 I HA -0.212 3.954 4.170 -0.006 0.000 0.243 203 I C 2.219 178.363 176.117 0.045 0.000 1.085 203 I CA 0.922 62.264 61.300 0.071 0.000 1.347 203 I CB -0.975 37.029 38.000 0.006 0.000 1.044 203 I HN 0.047 nan 8.210 nan 0.000 0.408 204 I N -0.241 120.359 120.570 0.049 0.000 2.142 204 I HA -0.367 3.800 4.170 -0.006 0.000 0.240 204 I C 2.734 178.882 176.117 0.051 0.000 1.078 204 I CA 1.600 62.919 61.300 0.030 0.000 1.343 204 I CB -0.728 37.282 38.000 0.017 0.000 1.046 204 I HN 0.114 nan 8.210 nan 0.000 0.405 205 Y N 1.955 122.245 120.300 -0.016 0.000 2.165 205 Y HA -0.306 4.240 4.550 -0.006 0.000 0.286 205 Y C 2.144 178.047 175.900 0.004 0.000 1.155 205 Y CA 2.170 60.268 58.100 -0.003 0.000 1.164 205 Y CB -0.520 37.947 38.460 0.012 0.000 0.978 205 Y HN 0.195 nan 8.280 nan 0.000 0.513 206 N N -0.650 118.065 118.700 0.025 0.000 2.376 206 N HA -0.069 4.667 4.740 -0.006 0.000 0.177 206 N C 1.297 176.742 175.510 -0.108 0.000 1.024 206 N CA 0.969 53.981 53.050 -0.063 0.000 0.893 206 N CB 0.066 38.602 38.487 0.080 0.000 0.980 206 N HN 0.486 nan 8.380 nan 0.000 0.439 207 E N 0.638 120.789 120.200 -0.083 0.000 2.415 207 E HA 0.074 4.421 4.350 -0.006 0.000 0.197 207 E C 0.552 177.075 176.600 -0.129 0.000 1.007 207 E CA -0.133 56.210 56.400 -0.094 0.000 0.890 207 E CB 0.424 30.082 29.700 -0.070 0.000 0.891 207 E HN 0.453 nan 8.360 nan 0.000 0.496 208 I N -0.436 120.050 120.570 -0.140 0.000 2.938 208 I HA 0.060 4.227 4.170 -0.006 0.000 0.285 208 I C 0.821 176.787 176.117 -0.253 0.000 1.182 208 I CA -0.064 61.133 61.300 -0.171 0.000 1.388 208 I CB 0.758 38.684 38.000 -0.122 0.000 1.390 208 I HN -0.196 nan 8.210 nan 0.000 0.600 209 E N 2.413 122.377 120.200 -0.394 0.000 2.474 209 E HA 0.074 4.420 4.350 -0.006 0.000 0.195 209 E C 0.248 176.594 176.600 -0.422 0.000 1.039 209 E CA 0.032 56.118 56.400 -0.522 0.000 0.881 209 E CB 0.300 29.380 29.700 -1.034 0.000 0.970 209 E HN 0.724 nan 8.360 nan 0.000 0.486 210 S N 3.289 118.818 115.700 -0.284 0.000 2.737 210 S HA -0.025 4.441 4.470 -0.006 0.000 0.315 210 S C -1.659 172.919 174.600 -0.037 0.000 1.236 210 S CA -0.636 57.514 58.200 -0.084 0.000 1.093 210 S CB 0.480 63.671 63.200 -0.015 0.000 0.832 210 S HN 0.095 nan 8.310 nan 0.000 0.507 211 P HA -0.008 nan 4.420 nan 0.000 0.220 211 P C -0.078 177.247 177.300 0.041 0.000 1.148 211 P CA 0.643 63.764 63.100 0.034 0.000 0.803 211 P CB 0.140 31.878 31.700 0.064 0.000 0.782 212 V N 1.623 121.576 119.914 0.064 0.000 2.313 212 V HA 0.258 4.374 4.120 -0.006 0.000 0.278 212 V C 0.230 176.408 176.094 0.140 0.000 1.017 212 V CA -0.485 61.875 62.300 0.100 0.000 0.823 212 V CB 0.652 32.535 31.823 0.100 0.000 1.010 212 V HN 0.135 nan 8.190 nan 0.000 0.443 213 K N 4.087 124.569 120.400 0.137 0.000 2.502 213 K HA 0.808 5.125 4.320 -0.006 0.000 0.257 213 K C -1.412 175.353 176.600 0.275 0.000 0.938 213 K CA -1.078 55.312 56.287 0.171 0.000 0.819 213 K CB 2.681 35.190 32.500 0.016 0.000 1.333 213 K HN 0.329 nan 8.250 nan 0.000 0.434 214 Q N 1.816 121.783 119.800 0.278 0.000 2.421 214 Q HA 0.517 4.854 4.340 -0.006 0.000 0.280 214 Q C -1.321 174.840 176.000 0.268 0.000 1.085 214 Q CA -0.886 55.056 55.803 0.231 0.000 0.807 214 Q CB 3.093 31.835 28.738 0.006 0.000 1.405 214 Q HN 0.821 nan 8.270 nan 0.000 0.419 215 I N 0.374 120.986 120.570 0.069 0.000 2.647 215 I HA 0.534 4.701 4.170 -0.006 0.000 0.295 215 I C -1.607 174.498 176.117 -0.021 0.000 1.078 215 I CA -0.574 60.691 61.300 -0.058 0.000 1.048 215 I CB 2.093 39.870 38.000 -0.371 0.000 1.239 215 I HN 0.469 nan 8.210 nan 0.000 0.421 216 K N 6.126 126.495 120.400 -0.053 0.000 2.482 216 K HA 0.424 4.740 4.320 -0.006 0.000 0.251 216 K C -2.221 174.203 176.600 -0.294 0.000 0.936 216 K CA -0.531 55.715 56.287 -0.069 0.000 0.791 216 K CB 1.391 33.967 32.500 0.128 0.000 1.213 216 K HN 0.543 nan 8.250 nan 0.000 0.428 217 W N 3.140 124.336 121.300 -0.174 0.000 2.417 217 W HA 0.370 5.026 4.660 -0.006 0.000 0.317 217 W C -0.723 175.616 176.519 -0.300 0.000 1.121 217 W CA -0.337 56.934 57.345 -0.124 0.000 1.208 217 W CB 0.817 30.214 29.460 -0.105 0.000 1.253 217 W HN 0.397 nan 8.180 nan 0.000 0.533 218 Y N 2.444 122.856 120.300 0.187 0.000 2.334 218 Y HA 0.174 4.721 4.550 -0.006 0.000 0.336 218 Y C 1.223 177.210 175.900 0.145 0.000 0.960 218 Y CA -0.649 57.521 58.100 0.117 0.000 1.164 218 Y CB 1.353 39.839 38.460 0.043 0.000 1.155 218 Y HN 0.444 nan 8.280 nan 0.000 0.478 219 E N 1.817 122.149 120.200 0.220 0.000 2.442 219 E HA -0.027 4.319 4.350 -0.006 0.000 0.195 219 E C 0.152 176.904 176.600 0.252 0.000 1.030 219 E CA 0.533 57.069 56.400 0.226 0.000 0.869 219 E CB 0.380 30.169 29.700 0.148 0.000 0.857 219 E HN 0.769 nan 8.360 nan 0.000 0.505 220 Q N 0.351 120.270 119.800 0.197 0.000 2.141 220 Q HA 0.268 4.604 4.340 -0.006 0.000 0.248 220 Q C -0.308 175.762 176.000 0.117 0.000 0.834 220 Q CA -0.048 55.835 55.803 0.134 0.000 1.096 220 Q CB 1.323 30.113 28.738 0.088 0.000 1.189 220 Q HN -0.090 nan 8.270 nan 0.000 0.471 221 S N -0.305 115.484 115.700 0.148 0.000 2.566 221 S HA 0.728 5.195 4.470 -0.006 0.000 0.298 221 S C 0.150 174.813 174.600 0.105 0.000 1.083 221 S CA -0.653 57.601 58.200 0.091 0.000 0.978 221 S CB 1.918 65.148 63.200 0.051 0.000 1.073 221 S HN 0.394 nan 8.310 nan 0.000 0.491 222 G N -0.224 108.617 108.800 0.070 0.000 2.532 222 G HA2 0.313 4.269 3.960 -0.006 0.000 0.291 222 G HA3 0.313 4.269 3.960 -0.006 0.000 0.291 222 G C 0.524 175.477 174.900 0.088 0.000 1.349 222 G CA -0.081 45.076 45.100 0.096 0.000 1.038 222 G HN 0.824 nan 8.290 nan 0.000 0.518 223 H N -1.179 117.906 119.070 0.026 0.000 2.319 223 H HA -0.083 4.470 4.556 -0.006 0.000 0.299 223 H C 1.409 176.731 175.328 -0.010 0.000 1.092 223 H CA 1.526 57.582 56.048 0.013 0.000 1.302 223 H CB -0.183 29.593 29.762 0.023 0.000 1.373 223 H HN 0.042 nan 8.280 nan 0.000 0.497 224 V N 2.819 122.693 119.914 -0.067 0.000 2.153 224 V HA 0.021 4.137 4.120 -0.006 0.000 0.250 224 V C 1.712 177.732 176.094 -0.123 0.000 1.334 224 V CA 0.386 62.607 62.300 -0.133 0.000 1.249 224 V CB -0.581 31.228 31.823 -0.022 0.000 1.371 224 V HN 0.484 nan 8.190 nan 0.000 0.498 225 I N 3.073 123.530 120.570 -0.188 0.000 2.546 225 I HA -0.170 3.996 4.170 -0.006 0.000 0.255 225 I C 2.501 178.506 176.117 -0.187 0.000 1.163 225 I CA 1.725 62.910 61.300 -0.192 0.000 1.457 225 I CB 0.281 38.116 38.000 -0.275 0.000 1.092 225 I HN 0.706 nan 8.210 nan 0.000 0.434 226 T N -1.135 113.332 114.554 -0.145 0.000 3.007 226 T HA -0.066 4.281 4.350 -0.006 0.000 0.270 226 T C 1.502 176.161 174.700 -0.068 0.000 1.107 226 T CA 0.860 62.904 62.100 -0.092 0.000 1.118 226 T CB -0.291 68.565 68.868 -0.020 0.000 0.889 226 T HN 0.375 nan 8.240 nan 0.000 0.506 227 L N -0.112 121.072 121.223 -0.065 0.000 2.693 227 L HA 0.394 4.730 4.340 -0.006 0.000 0.235 227 L C 0.811 177.651 176.870 -0.051 0.000 1.127 227 L CA -0.251 54.564 54.840 -0.042 0.000 0.914 227 L CB 0.117 42.163 42.059 -0.022 0.000 1.193 227 L HN 0.180 nan 8.230 nan 0.000 0.502 228 D N 0.283 120.639 120.400 -0.073 0.000 2.539 228 D HA 0.032 4.669 4.640 -0.006 0.000 0.276 228 D C 0.976 177.235 176.300 -0.068 0.000 1.206 228 D CA -0.215 53.752 54.000 -0.056 0.000 1.081 228 D CB 0.995 41.769 40.800 -0.043 0.000 1.142 228 D HN 0.095 nan 8.370 nan 0.000 0.595 229 Q N -0.375 119.401 119.800 -0.040 0.000 2.488 229 Q HA -0.033 4.303 4.340 -0.006 0.000 0.211 229 Q C 0.267 176.241 176.000 -0.042 0.000 0.967 229 Q CA 1.134 56.916 55.803 -0.034 0.000 0.926 229 Q CB -0.007 28.725 28.738 -0.010 0.000 0.992 229 Q HN 0.391 nan 8.270 nan 0.000 0.506 230 E N 1.384 121.551 120.200 -0.054 0.000 2.437 230 E HA 0.022 4.369 4.350 -0.006 0.000 0.195 230 E C 0.988 177.491 176.600 -0.162 0.000 1.029 230 E CA -0.125 56.250 56.400 -0.042 0.000 0.948 230 E CB 0.408 30.152 29.700 0.073 0.000 1.082 230 E HN 0.461 nan 8.360 nan 0.000 0.456 231 K N 0.671 120.925 120.400 -0.243 0.000 2.147 231 K HA -0.158 4.159 4.320 -0.006 0.000 0.205 231 K C 0.935 177.122 176.600 -0.688 0.000 1.049 231 K CA 1.262 57.272 56.287 -0.462 0.000 0.936 231 K CB 0.116 32.365 32.500 -0.418 0.000 0.722 231 K HN -0.070 nan 8.250 nan 0.000 0.446 232 D N 1.204 121.360 120.400 -0.407 0.000 2.117 232 D HA -0.170 4.466 4.640 -0.006 0.000 0.198 232 D C 2.099 178.272 176.300 -0.212 0.000 0.982 232 D CA 1.340 55.140 54.000 -0.332 0.000 0.828 232 D CB -0.100 40.624 40.800 -0.126 0.000 0.967 232 D HN 0.325 nan 8.370 nan 0.000 0.464 233 Q N 0.616 120.362 119.800 -0.090 0.000 2.119 233 Q HA -0.110 4.227 4.340 -0.006 0.000 0.201 233 Q C 2.093 178.146 176.000 0.089 0.000 0.972 233 Q CA 0.750 56.580 55.803 0.045 0.000 0.847 233 Q CB -0.447 28.372 28.738 0.135 0.000 0.903 233 Q HN 0.216 nan 8.270 nan 0.000 0.433 234 L N 0.047 121.252 121.223 -0.031 0.000 1.990 234 L HA -0.241 4.096 4.340 -0.006 0.000 0.213 234 L C 1.969 178.852 176.870 0.022 0.000 1.072 234 L CA 2.162 56.955 54.840 -0.078 0.000 0.755 234 L CB -0.888 40.954 42.059 -0.361 0.000 0.889 234 L HN 0.372 nan 8.230 nan 0.000 0.432 235 H N 0.127 119.055 119.070 -0.236 0.000 2.319 235 H HA -0.140 4.413 4.556 -0.006 0.000 0.297 235 H C 2.279 177.427 175.328 -0.299 0.000 1.097 235 H CA 1.814 57.550 56.048 -0.520 0.000 1.285 235 H CB -0.359 28.633 29.762 -1.284 0.000 1.368 235 H HN 0.452 nan 8.280 nan 0.000 0.495 236 E N 0.460 120.646 120.200 -0.023 0.000 2.106 236 E HA -0.113 4.234 4.350 -0.006 0.000 0.192 236 E C 1.753 178.546 176.600 0.322 0.000 0.984 236 E CA 0.794 57.347 56.400 0.255 0.000 0.806 236 E CB -0.058 29.769 29.700 0.212 0.000 0.750 236 E HN 0.533 nan 8.360 nan 0.000 0.458 237 D N 0.687 121.255 120.400 0.280 0.000 2.117 237 D HA -0.081 4.555 4.640 -0.006 0.000 0.198 237 D C 2.137 178.666 176.300 0.382 0.000 0.982 237 D CA 0.614 54.798 54.000 0.307 0.000 0.828 237 D CB -0.220 40.848 40.800 0.445 0.000 0.967 237 D HN 0.205 nan 8.370 nan 0.000 0.464 238 I N 0.158 121.007 120.570 0.466 0.000 2.252 238 I HA -0.278 3.889 4.170 -0.006 0.000 0.245 238 I C 2.344 178.728 176.117 0.445 0.000 1.102 238 I CA 0.762 62.365 61.300 0.505 0.000 1.385 238 I CB -0.212 38.014 38.000 0.377 0.000 1.064 238 I HN -0.017 nan 8.210 nan 0.000 0.414 239 Y N 2.007 122.489 120.300 0.304 0.000 2.145 239 Y HA -0.271 4.275 4.550 -0.007 0.000 0.286 239 Y C 2.478 178.509 175.900 0.219 0.000 1.145 239 Y CA 1.268 59.522 58.100 0.258 0.000 1.148 239 Y CB -0.613 38.110 38.460 0.439 0.000 0.981 239 Y HN 0.108 nan 8.280 nan 0.000 0.507 240 A N -0.026 122.853 122.820 0.097 0.000 1.902 240 A HA -0.206 4.110 4.320 -0.006 0.000 0.217 240 A C 2.232 179.819 177.584 0.005 0.000 1.181 240 A CA 1.596 53.601 52.037 -0.052 0.000 0.623 240 A CB -1.590 17.430 19.000 0.033 0.000 0.818 240 A HN 0.628 nan 8.150 nan 0.000 0.443 241 F N 0.651 120.572 119.950 -0.048 0.000 2.102 241 F HA -0.124 4.399 4.527 -0.005 0.000 0.298 241 F C 1.856 177.697 175.800 0.068 0.000 1.105 241 F CA 1.776 59.746 58.000 -0.050 0.000 1.239 241 F CB -0.365 38.593 39.000 -0.070 0.000 0.991 241 F HN 0.134 nan 8.300 nan 0.000 0.474 242 L N 0.035 121.289 121.223 0.051 0.000 2.093 242 L HA -0.157 4.180 4.340 -0.006 0.000 0.208 242 L C 2.371 179.405 176.870 0.272 0.000 1.085 242 L CA 1.099 56.002 54.840 0.105 0.000 0.755 242 L CB -0.765 41.359 42.059 0.109 0.000 0.904 242 L HN 0.095 nan 8.230 nan 0.000 0.435 243 E N 0.005 120.260 120.200 0.093 0.000 2.268 243 E HA -0.147 4.200 4.350 -0.006 0.000 0.195 243 E C 2.306 178.948 176.600 0.071 0.000 0.995 243 E CA 1.354 57.809 56.400 0.092 0.000 0.836 243 E CB -0.047 29.552 29.700 -0.169 0.000 0.763 243 E HN 0.542 nan 8.360 nan 0.000 0.491 244 S N -0.048 115.631 115.700 -0.035 0.000 2.522 244 S HA 0.024 4.491 4.470 -0.006 0.000 0.227 244 S C 1.215 175.759 174.600 -0.093 0.000 0.986 244 S CA -0.114 58.044 58.200 -0.070 0.000 0.929 244 S CB -0.250 62.882 63.200 -0.114 0.000 0.769 244 S HN 0.037 nan 8.310 nan 0.000 0.529 245 L N 1.798 122.946 121.223 -0.125 0.000 2.472 245 L HA 0.255 4.591 4.340 -0.006 0.000 0.260 245 L C 1.255 178.069 176.870 -0.095 0.000 1.209 245 L CA -0.628 54.064 54.840 -0.246 0.000 0.817 245 L CB 0.210 41.915 42.059 -0.589 0.000 1.106 245 L HN 0.042 nan 8.230 nan 0.000 0.479 246 D N 0.027 120.335 120.400 -0.153 0.000 2.144 246 D HA -0.108 4.528 4.640 -0.006 0.000 0.200 246 D C 0.384 176.755 176.300 0.118 0.000 0.978 246 D CA 0.609 54.599 54.000 -0.017 0.000 0.833 246 D CB -0.009 40.770 40.800 -0.035 0.000 0.961 246 D HN 0.411 nan 8.370 nan 0.000 0.470 247 W N 0.000 121.317 121.300 0.028 0.000 2.388 247 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 247 W CA 0.000 57.372 57.345 0.045 0.000 1.226 247 W CB 0.000 29.489 29.460 0.049 0.000 1.126 247 W HN 0.000 nan 8.180 nan 0.000 0.535