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 3irs_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.821 176.870 -0.081 0.000 1.165 1 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 K N 3.412 123.703 120.400 -0.182 0.000 2.205 2 K HA 0.708 5.026 4.320 -0.003 0.000 0.279 2 K C -1.206 175.335 176.600 -0.099 0.000 1.027 2 K CA -0.390 55.757 56.287 -0.235 0.000 0.932 2 K CB 1.001 33.237 32.500 -0.439 0.000 1.032 2 K HN 0.443 nan 8.250 nan 0.000 0.466 3 I N 5.514 126.049 120.570 -0.058 0.000 2.499 3 I HA 0.312 4.480 4.170 -0.003 0.000 0.288 3 I C -0.590 175.562 176.117 0.058 0.000 1.048 3 I CA -0.736 60.540 61.300 -0.040 0.000 1.062 3 I CB 1.868 39.751 38.000 -0.196 0.000 1.238 3 I HN 0.463 nan 8.210 nan 0.000 0.426 4 I N 4.794 125.454 120.570 0.150 0.000 2.330 4 I HA 0.208 4.376 4.170 -0.003 0.000 0.289 4 I C -0.324 175.988 176.117 0.326 0.000 1.001 4 I CA -0.461 60.967 61.300 0.214 0.000 1.193 4 I CB 1.278 39.410 38.000 0.220 0.000 1.345 4 I HN 0.490 nan 8.210 nan 0.000 0.461 5 D N 5.687 126.258 120.400 0.286 0.000 2.336 5 D HA 0.034 4.672 4.640 -0.003 0.000 0.249 5 D C 0.439 176.815 176.300 0.127 0.000 1.213 5 D CA 0.051 54.206 54.000 0.259 0.000 0.870 5 D CB 0.647 41.529 40.800 0.137 0.000 1.076 5 D HN 0.350 nan 8.370 nan 0.000 0.483 6 F N 3.412 123.347 119.950 -0.024 0.000 2.802 6 F HA 0.105 4.630 4.527 -0.003 0.000 0.300 6 F C 1.172 176.915 175.800 -0.095 0.000 1.168 6 F CA 0.379 58.348 58.000 -0.051 0.000 1.433 6 F CB 0.272 39.239 39.000 -0.055 0.000 1.115 6 F HN 0.255 nan 8.300 nan 0.000 0.582 7 R N 1.236 121.687 120.500 -0.081 0.000 2.850 7 R HA 0.359 4.697 4.340 -0.003 0.000 0.266 7 R C -2.075 174.140 176.300 -0.142 0.000 1.782 7 R CA -0.330 55.693 56.100 -0.128 0.000 1.310 7 R CB 0.472 30.692 30.300 -0.133 0.000 1.337 7 R HN 0.187 nan 8.270 nan 0.000 0.546 8 L N 3.628 124.772 121.223 -0.132 0.000 2.404 8 L HA 0.611 4.949 4.340 -0.003 0.000 0.272 8 L C -1.233 175.504 176.870 -0.222 0.000 0.980 8 L CA -0.791 53.991 54.840 -0.097 0.000 0.836 8 L CB 1.326 43.334 42.059 -0.084 0.000 1.238 8 L HN 0.418 nan 8.230 nan 0.000 0.408 9 R N 5.960 126.340 120.500 -0.200 0.000 2.272 9 R HA 0.457 4.795 4.340 -0.003 0.000 0.323 9 R C -2.529 173.561 176.300 -0.351 0.000 1.002 9 R CA -1.881 53.910 56.100 -0.516 0.000 0.900 9 R CB 0.923 31.062 30.300 -0.269 0.000 1.151 9 R HN 0.333 nan 8.270 nan 0.000 0.507 10 P HA 0.156 nan 4.420 nan 0.000 0.274 10 P C -2.460 174.667 177.300 -0.287 0.000 1.231 10 P CA -1.785 61.108 63.100 -0.345 0.000 0.790 10 P CB 0.712 32.019 31.700 -0.655 0.000 0.951 11 P HA 0.237 nan 4.420 nan 0.000 0.237 11 P C -0.805 176.312 177.300 -0.306 0.000 1.788 11 P CA 0.267 62.998 63.100 -0.615 0.000 1.061 11 P CB -0.526 30.834 31.700 -0.567 0.000 1.967 12 A N 2.947 125.676 122.820 -0.151 0.000 2.486 12 A HA 0.731 5.049 4.320 -0.003 0.000 0.300 12 A C 0.466 178.118 177.584 0.114 0.000 1.048 12 A CA -0.651 51.390 52.037 0.006 0.000 0.696 12 A CB 0.994 20.028 19.000 0.056 0.000 1.278 12 A HN 0.274 nan 8.150 nan 0.000 0.405 13 M N 0.159 119.800 119.600 0.068 0.000 7.319 13 M HA -0.337 4.141 4.480 -0.003 0.000 0.312 13 M C 1.553 177.864 176.300 0.018 0.000 0.480 13 M CA 2.009 57.337 55.300 0.046 0.000 1.311 13 M CB -1.481 31.152 32.600 0.055 0.000 0.421 13 M HN 1.252 nan 8.290 nan 0.000 0.892 14 G N -0.975 107.799 108.800 -0.044 0.000 2.470 14 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.220 14 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.220 14 G C 0.896 175.735 174.900 -0.102 0.000 1.121 14 G CA 1.130 46.166 45.100 -0.108 0.000 0.766 14 G HN 0.449 nan 8.290 nan 0.000 0.553 15 F N 0.820 120.763 119.950 -0.012 0.000 2.202 15 F HA -0.018 4.507 4.527 -0.003 0.000 0.301 15 F C 2.504 178.381 175.800 0.129 0.000 1.082 15 F CA 0.812 58.840 58.000 0.048 0.000 1.313 15 F CB -0.238 38.785 39.000 0.038 0.000 1.024 15 F HN 0.058 nan 8.300 nan 0.000 0.495 16 L N -0.253 121.064 121.223 0.156 0.000 2.353 16 L HA -0.195 4.143 4.340 -0.003 0.000 0.220 16 L C 1.597 178.533 176.870 0.110 0.000 1.133 16 L CA 0.668 55.549 54.840 0.068 0.000 0.798 16 L CB -0.625 41.391 42.059 -0.072 0.000 0.922 16 L HN 0.159 nan 8.230 nan 0.000 0.445 17 N N 0.376 119.119 118.700 0.072 0.000 2.446 17 N HA 0.064 4.802 4.740 -0.003 0.000 0.179 17 N C 0.795 176.333 175.510 0.047 0.000 1.054 17 N CA 0.462 53.535 53.050 0.038 0.000 0.905 17 N CB 0.026 38.509 38.487 -0.006 0.000 0.973 17 N HN 0.211 nan 8.380 nan 0.000 0.448 18 A N 0.841 123.710 122.820 0.083 0.000 2.386 18 A HA 0.183 4.501 4.320 -0.003 0.000 0.248 18 A C 1.482 179.089 177.584 0.039 0.000 1.082 18 A CA -0.416 51.654 52.037 0.056 0.000 0.789 18 A CB 0.598 19.642 19.000 0.074 0.000 1.025 18 A HN 0.178 nan 8.150 nan 0.000 0.490 19 R N 1.001 121.500 120.500 -0.002 0.000 2.159 19 R HA -0.181 4.157 4.340 -0.003 0.000 0.237 19 R C 1.575 177.824 176.300 -0.085 0.000 1.131 19 R CA 2.072 58.157 56.100 -0.024 0.000 0.982 19 R CB -0.760 29.527 30.300 -0.022 0.000 0.868 19 R HN 0.882 nan 8.270 nan 0.000 0.453 20 I N -2.445 118.025 120.570 -0.166 0.000 2.423 20 I HA -0.224 3.944 4.170 -0.003 0.000 0.254 20 I C 1.042 176.847 176.117 -0.520 0.000 1.151 20 I CA 1.384 62.455 61.300 -0.381 0.000 1.421 20 I CB -0.352 37.327 38.000 -0.536 0.000 1.079 20 I HN 0.057 nan 8.210 nan 0.000 0.431 21 Y N 1.416 121.677 120.300 -0.064 0.000 2.559 21 Y HA 0.040 4.588 4.550 -0.003 0.000 0.279 21 Y C 2.975 178.853 175.900 -0.037 0.000 1.117 21 Y CA 0.978 59.043 58.100 -0.058 0.000 1.263 21 Y CB -0.653 37.781 38.460 -0.043 0.000 1.230 21 Y HN 0.207 nan 8.280 nan 0.000 0.528 22 T N -1.485 113.135 114.554 0.110 0.000 2.995 22 T HA -0.001 4.347 4.350 -0.003 0.000 0.269 22 T C 1.027 175.746 174.700 0.032 0.000 1.091 22 T CA 0.710 62.847 62.100 0.061 0.000 1.128 22 T CB -0.046 68.848 68.868 0.043 0.000 0.891 22 T HN -0.104 nan 8.240 nan 0.000 0.492 23 R N 1.541 122.048 120.500 0.011 0.000 2.860 23 R HA 0.308 4.646 4.340 -0.003 0.000 0.282 23 R C -2.395 173.898 176.300 -0.011 0.000 1.408 23 R CA -2.204 53.897 56.100 0.002 0.000 1.636 23 R CB 0.939 31.239 30.300 -0.000 0.000 1.187 23 R HN 0.296 nan 8.270 nan 0.000 0.611 24 P HA -0.159 nan 4.420 nan 0.000 0.220 24 P C 0.930 178.227 177.300 -0.004 0.000 1.148 24 P CA 1.082 64.178 63.100 -0.007 0.000 0.803 24 P CB 0.287 31.997 31.700 0.018 0.000 0.782 25 D N 0.184 120.588 120.400 0.007 0.000 2.104 25 D HA -0.175 4.463 4.640 -0.003 0.000 0.194 25 D C 1.945 178.258 176.300 0.022 0.000 0.994 25 D CA 1.237 55.245 54.000 0.014 0.000 0.830 25 D CB -1.060 39.749 40.800 0.015 0.000 0.959 25 D HN 0.195 nan 8.370 nan 0.000 0.452 26 I N 0.577 121.160 120.570 0.023 0.000 2.202 26 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 26 I C 3.045 179.203 176.117 0.068 0.000 1.091 26 I CA 0.791 62.120 61.300 0.048 0.000 1.368 26 I CB -0.362 37.664 38.000 0.043 0.000 1.058 26 I HN -0.019 nan 8.210 nan 0.000 0.410 27 R N 1.315 121.818 120.500 0.005 0.000 2.070 27 R HA -0.190 4.148 4.340 -0.003 0.000 0.233 27 R C 2.137 178.447 176.300 0.016 0.000 1.137 27 R CA 1.960 58.037 56.100 -0.039 0.000 0.945 27 R CB -0.208 30.004 30.300 -0.147 0.000 0.845 27 R HN 0.356 nan 8.270 nan 0.000 0.430 28 N N 0.753 119.458 118.700 0.008 0.000 2.104 28 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 28 N C 1.808 177.352 175.510 0.055 0.000 1.024 28 N CA 1.351 54.416 53.050 0.024 0.000 0.853 28 N CB -0.331 38.165 38.487 0.015 0.000 1.008 28 N HN 0.319 nan 8.380 nan 0.000 0.424 29 R N -0.417 120.120 120.500 0.061 0.000 2.081 29 R HA -0.073 4.265 4.340 -0.003 0.000 0.235 29 R C 1.974 178.322 176.300 0.081 0.000 1.131 29 R CA 0.828 56.960 56.100 0.054 0.000 0.960 29 R CB -0.459 29.862 30.300 0.036 0.000 0.856 29 R HN 0.170 nan 8.270 nan 0.000 0.436 30 F N 1.631 121.566 119.950 -0.024 0.000 2.102 30 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 30 F C 2.295 178.077 175.800 -0.031 0.000 1.105 30 F CA 1.719 59.702 58.000 -0.028 0.000 1.239 30 F CB -0.539 38.431 39.000 -0.051 0.000 0.991 30 F HN -0.082 nan 8.300 nan 0.000 0.474 31 T N 0.432 115.141 114.554 0.258 0.000 2.684 31 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 31 T C 2.081 176.866 174.700 0.141 0.000 1.036 31 T CA 1.805 64.007 62.100 0.170 0.000 1.148 31 T CB -0.327 68.585 68.868 0.073 0.000 0.863 31 T HN 0.247 nan 8.240 nan 0.000 0.436 32 R N 0.607 121.159 120.500 0.086 0.000 2.148 32 R HA -0.000 4.338 4.340 -0.003 0.000 0.223 32 R C 2.648 178.952 176.300 0.007 0.000 1.088 32 R CA 0.912 57.037 56.100 0.042 0.000 0.985 32 R CB -0.202 30.114 30.300 0.027 0.000 0.880 32 R HN 0.487 nan 8.270 nan 0.000 0.451 33 Q N 0.996 120.792 119.800 -0.007 0.000 2.119 33 Q HA -0.087 4.251 4.340 -0.003 0.000 0.201 33 Q C 2.068 178.041 176.000 -0.046 0.000 0.972 33 Q CA 1.017 56.785 55.803 -0.059 0.000 0.847 33 Q CB 0.058 28.707 28.738 -0.149 0.000 0.903 33 Q HN 0.330 nan 8.270 nan 0.000 0.433 34 L N -1.234 119.992 121.223 0.004 0.000 2.079 34 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 34 L C 1.332 178.189 176.870 -0.022 0.000 1.081 34 L CA 1.404 56.268 54.840 0.040 0.000 0.752 34 L CB -0.069 42.081 42.059 0.151 0.000 0.896 34 L HN 0.666 nan 8.230 nan 0.000 0.433 35 G N -2.569 106.166 108.800 -0.107 0.000 2.234 35 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.153 35 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.153 35 G C -0.115 174.515 174.900 -0.450 0.000 1.013 35 G CA -0.658 44.309 45.100 -0.222 0.000 0.712 35 G HN 0.080 nan 8.290 nan 0.000 0.491 36 F N 1.109 120.997 119.950 -0.104 0.000 2.497 36 F HA 0.755 5.280 4.527 -0.003 0.000 0.331 36 F C 0.558 176.326 175.800 -0.053 0.000 1.060 36 F CA -1.133 56.794 58.000 -0.120 0.000 0.989 36 F CB 1.044 39.940 39.000 -0.173 0.000 1.245 36 F HN -0.200 nan 8.300 nan 0.000 0.486 37 E N 1.521 121.837 120.200 0.193 0.000 2.313 37 E HA 0.305 4.654 4.350 -0.003 0.000 0.272 37 E C -2.393 174.261 176.600 0.090 0.000 1.038 37 E CA -2.085 54.380 56.400 0.109 0.000 0.863 37 E CB 0.719 30.468 29.700 0.082 0.000 1.060 37 E HN 0.149 nan 8.360 nan 0.000 0.402 38 P HA -0.004 nan 4.420 nan 0.000 0.266 38 P C -0.901 176.416 177.300 0.028 0.000 1.195 38 P CA 0.090 63.201 63.100 0.019 0.000 0.768 38 P CB 0.448 32.156 31.700 0.012 0.000 0.838 39 A N 5.583 128.418 122.820 0.025 0.000 2.492 39 A HA 0.239 4.557 4.320 -0.003 0.000 0.254 39 A C -1.252 176.372 177.584 0.068 0.000 1.091 39 A CA -0.805 51.274 52.037 0.069 0.000 0.768 39 A CB -0.733 18.369 19.000 0.171 0.000 1.028 39 A HN 0.425 nan 8.150 nan 0.000 0.498 40 P HA -0.243 nan 4.420 nan 0.000 0.216 40 P C 1.862 179.196 177.300 0.057 0.000 1.153 40 P CA 2.242 65.370 63.100 0.048 0.000 0.858 40 P CB 0.006 31.729 31.700 0.038 0.000 0.789 41 S N -0.646 115.100 115.700 0.077 0.000 2.400 41 S HA -0.193 4.275 4.470 -0.003 0.000 0.232 41 S C 2.052 176.723 174.600 0.118 0.000 1.025 41 S CA 1.427 59.679 58.200 0.087 0.000 0.993 41 S CB -1.408 61.846 63.200 0.090 0.000 0.808 41 S HN 0.156 nan 8.310 nan 0.000 0.478 42 A N 1.604 124.511 122.820 0.145 0.000 1.898 42 A HA 0.068 4.386 4.320 -0.003 0.000 0.214 42 A C 2.288 179.929 177.584 0.095 0.000 1.183 42 A CA 1.125 53.228 52.037 0.111 0.000 0.622 42 A CB -0.552 18.407 19.000 -0.068 0.000 0.824 42 A HN 0.410 nan 8.150 nan 0.000 0.444 43 E N 0.280 120.513 120.200 0.054 0.000 2.150 43 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 43 E C 1.456 178.077 176.600 0.035 0.000 0.985 43 E CA 1.082 57.506 56.400 0.040 0.000 0.814 43 E CB -0.142 29.575 29.700 0.029 0.000 0.752 43 E HN 0.764 nan 8.360 nan 0.000 0.466 44 E N 0.173 120.391 120.200 0.029 0.000 2.479 44 E HA 0.032 4.380 4.350 -0.003 0.000 0.193 44 E C -0.272 176.324 176.600 -0.007 0.000 1.049 44 E CA -0.109 56.300 56.400 0.014 0.000 0.870 44 E CB 0.172 29.881 29.700 0.015 0.000 0.944 44 E HN 0.096 nan 8.360 nan 0.000 0.492 45 K N 1.070 121.460 120.400 -0.018 0.000 3.156 45 K HA -0.167 4.151 4.320 -0.003 0.000 0.266 45 K C -0.369 176.168 176.600 -0.104 0.000 0.966 45 K CA 0.467 56.688 56.287 -0.109 0.000 0.719 45 K CB -1.730 30.683 32.500 -0.145 0.000 1.333 45 K HN -0.003 nan 8.250 nan 0.000 0.468 46 S N 0.726 116.394 115.700 -0.053 0.000 2.474 46 S HA 0.353 4.821 4.470 -0.003 0.000 0.321 46 S C 0.865 175.432 174.600 -0.054 0.000 1.080 46 S CA -0.922 57.257 58.200 -0.035 0.000 1.106 46 S CB 1.226 64.424 63.200 -0.003 0.000 0.984 46 S HN 0.342 nan 8.310 nan 0.000 0.464 47 L N 5.103 126.287 121.223 -0.065 0.000 2.083 47 L HA 0.016 4.354 4.340 -0.003 0.000 0.209 47 L C 2.386 179.220 176.870 -0.059 0.000 1.083 47 L CA 1.852 56.612 54.840 -0.132 0.000 0.752 47 L CB -0.495 41.540 42.059 -0.041 0.000 0.899 47 L HN 0.700 nan 8.230 nan 0.000 0.433 48 E N -0.392 119.855 120.200 0.079 0.000 2.023 48 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 48 E C 2.325 178.978 176.600 0.090 0.000 1.003 48 E CA 1.564 58.051 56.400 0.144 0.000 0.809 48 E CB -0.587 29.170 29.700 0.095 0.000 0.755 48 E HN 0.470 nan 8.360 nan 0.000 0.449 49 L N 0.595 121.838 121.223 0.032 0.000 2.079 49 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 49 L C 2.763 179.617 176.870 -0.027 0.000 1.081 49 L CA 1.016 55.864 54.840 0.014 0.000 0.752 49 L CB -0.327 41.741 42.059 0.015 0.000 0.896 49 L HN 0.232 nan 8.230 nan 0.000 0.433 50 M N -0.944 118.596 119.600 -0.099 0.000 2.108 50 M HA -0.274 4.204 4.480 -0.003 0.000 0.261 50 M C 2.253 178.396 176.300 -0.261 0.000 1.066 50 M CA 2.026 57.180 55.300 -0.243 0.000 1.107 50 M CB -0.168 32.215 32.600 -0.360 0.000 1.356 50 M HN 0.086 nan 8.290 nan 0.000 0.406 51 F N 1.097 120.974 119.950 -0.123 0.000 2.171 51 F HA -0.192 4.333 4.527 -0.004 0.000 0.300 51 F C 2.319 178.053 175.800 -0.111 0.000 1.090 51 F CA 1.606 59.520 58.000 -0.144 0.000 1.293 51 F CB -0.770 38.134 39.000 -0.161 0.000 1.013 51 F HN 0.279 nan 8.300 nan 0.000 0.486 52 E N -0.007 120.250 120.200 0.096 0.000 2.051 52 E HA -0.224 4.124 4.350 -0.003 0.000 0.192 52 E C 2.122 178.725 176.600 0.006 0.000 0.991 52 E CA 1.574 57.998 56.400 0.040 0.000 0.799 52 E CB -0.233 29.485 29.700 0.030 0.000 0.748 52 E HN 0.496 nan 8.360 nan 0.000 0.449 53 E N 0.448 120.634 120.200 -0.025 0.000 2.077 53 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 53 E C 2.077 178.640 176.600 -0.060 0.000 0.989 53 E CA 0.978 57.350 56.400 -0.046 0.000 0.800 53 E CB -0.106 29.547 29.700 -0.079 0.000 0.746 53 E HN 0.222 nan 8.360 nan 0.000 0.452 54 M N 0.519 120.065 119.600 -0.091 0.000 2.065 54 M HA -0.228 4.250 4.480 -0.003 0.000 0.259 54 M C 2.349 178.634 176.300 -0.025 0.000 1.069 54 M CA 1.900 57.154 55.300 -0.076 0.000 1.110 54 M CB -0.114 32.437 32.600 -0.083 0.000 1.328 54 M HN 0.179 nan 8.290 nan 0.000 0.405 55 A N -0.152 122.665 122.820 -0.005 0.000 1.902 55 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 55 A C 2.206 179.785 177.584 -0.007 0.000 1.181 55 A CA 1.908 53.941 52.037 -0.007 0.000 0.623 55 A CB -1.129 17.868 19.000 -0.005 0.000 0.818 55 A HN 0.637 nan 8.150 nan 0.000 0.443 56 A N -0.645 122.173 122.820 -0.002 0.000 2.067 56 A HA 0.289 4.607 4.320 -0.003 0.000 0.219 56 A C 2.254 179.845 177.584 0.011 0.000 1.158 56 A CA 1.669 53.709 52.037 0.005 0.000 0.661 56 A CB -0.595 18.410 19.000 0.009 0.000 0.801 56 A HN 0.994 nan 8.150 nan 0.000 0.452 57 A N -2.021 120.804 122.820 0.009 0.000 2.132 57 A HA 0.416 4.734 4.320 -0.003 0.000 0.213 57 A C 1.821 179.410 177.584 0.009 0.000 1.154 57 A CA 1.269 53.321 52.037 0.025 0.000 0.753 57 A CB -0.571 18.450 19.000 0.036 0.000 0.826 57 A HN 1.790 nan 8.150 nan 0.000 0.469 58 G N -1.026 107.769 108.800 -0.008 0.000 2.141 58 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.231 58 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.231 58 G C 0.044 174.922 174.900 -0.036 0.000 0.984 58 G CA 0.093 45.178 45.100 -0.026 0.000 0.660 58 G HN 0.431 nan 8.290 nan 0.000 0.525 59 I N 0.767 121.325 120.570 -0.020 0.000 2.337 59 I HA 0.324 4.492 4.170 -0.003 0.000 0.291 59 I C 1.374 177.485 176.117 -0.010 0.000 1.046 59 I CA -0.427 60.871 61.300 -0.004 0.000 1.324 59 I CB 1.338 39.354 38.000 0.028 0.000 1.409 59 I HN 0.054 nan 8.210 nan 0.000 0.494 60 E N 4.080 124.274 120.200 -0.009 0.000 2.190 60 E HA 0.061 4.409 4.350 -0.003 0.000 0.191 60 E C -0.185 176.405 176.600 -0.016 0.000 0.978 60 E CA 1.062 57.448 56.400 -0.023 0.000 0.839 60 E CB 0.401 30.084 29.700 -0.030 0.000 0.787 60 E HN 0.580 nan 8.360 nan 0.000 0.473 61 Q N -1.601 118.223 119.800 0.040 0.000 2.416 61 Q HA 0.654 4.992 4.340 -0.003 0.000 0.281 61 Q C -0.904 175.189 176.000 0.155 0.000 1.067 61 Q CA -0.730 55.121 55.803 0.080 0.000 0.809 61 Q CB 2.378 31.227 28.738 0.186 0.000 1.418 61 Q HN 0.149 nan 8.270 nan 0.000 0.411 62 G N 0.181 109.119 108.800 0.230 0.000 2.542 62 G HA2 0.533 4.491 3.960 -0.003 0.000 0.311 62 G HA3 0.533 4.491 3.960 -0.003 0.000 0.311 62 G C -1.079 173.955 174.900 0.225 0.000 1.298 62 G CA -0.410 44.827 45.100 0.228 0.000 0.973 62 G HN 0.331 nan 8.290 nan 0.000 0.487 63 V N 1.431 121.354 119.914 0.015 0.000 2.353 63 V HA 0.125 4.243 4.120 -0.003 0.000 0.264 63 V C 0.149 176.153 176.094 -0.150 0.000 1.049 63 V CA -0.608 61.608 62.300 -0.140 0.000 0.896 63 V CB 0.746 32.194 31.823 -0.625 0.000 1.025 63 V HN 0.799 nan 8.190 nan 0.000 0.475 64 C N 6.229 125.474 119.300 -0.092 0.000 2.305 64 C HA 0.247 4.705 4.460 -0.003 0.000 0.378 64 C C 0.735 175.751 174.990 0.043 0.000 1.047 64 C CA -0.857 58.077 59.018 -0.139 0.000 1.385 64 C CB -1.137 26.486 27.740 -0.193 0.000 1.825 64 C HN 0.621 nan 8.230 nan 0.000 0.508 65 V N 4.280 124.201 119.914 0.012 0.000 2.405 65 V HA 0.340 4.458 4.120 -0.003 0.000 0.264 65 V C 1.304 177.525 176.094 0.212 0.000 1.048 65 V CA 0.217 62.553 62.300 0.059 0.000 0.966 65 V CB 0.354 32.170 31.823 -0.012 0.000 1.015 65 V HN 0.970 nan 8.190 nan 0.000 0.477 66 G N 4.684 113.571 108.800 0.146 0.000 2.664 66 G HA2 0.391 4.349 3.960 -0.003 0.000 0.242 66 G HA3 0.391 4.349 3.960 -0.003 0.000 0.242 66 G C -0.171 174.755 174.900 0.043 0.000 1.225 66 G CA -0.305 44.822 45.100 0.045 0.000 0.849 66 G HN 0.765 nan 8.290 nan 0.000 0.581 67 R N 0.348 120.838 120.500 -0.017 0.000 2.548 67 R HA 0.332 4.670 4.340 -0.003 0.000 0.280 67 R C -1.637 174.657 176.300 -0.011 0.000 1.061 67 R CA -0.747 55.367 56.100 0.023 0.000 0.915 67 R CB 1.258 31.582 30.300 0.040 0.000 1.210 67 R HN 0.506 nan 8.270 nan 0.000 0.442 68 N N 1.866 120.588 118.700 0.037 0.000 2.581 68 N HA 0.207 4.946 4.740 -0.003 0.000 0.279 68 N C -2.090 173.451 175.510 0.050 0.000 1.124 68 N CA -0.286 52.759 53.050 -0.009 0.000 0.833 68 N CB 2.136 40.578 38.487 -0.075 0.000 1.338 68 N HN 0.550 nan 8.380 nan 0.000 0.533 69 S N 0.522 116.254 115.700 0.053 0.000 2.614 69 S HA 0.331 4.799 4.470 -0.003 0.000 0.275 69 S C 0.785 175.420 174.600 0.057 0.000 1.161 69 S CA -0.391 57.882 58.200 0.122 0.000 0.969 69 S CB 1.111 64.400 63.200 0.148 0.000 1.059 69 S HN 0.288 nan 8.310 nan 0.000 0.482 70 S N 2.850 118.585 115.700 0.059 0.000 2.368 70 S HA -0.101 4.367 4.470 -0.003 0.000 0.225 70 S C 1.862 176.481 174.600 0.032 0.000 1.030 70 S CA 1.720 59.938 58.200 0.030 0.000 0.999 70 S CB -0.280 62.938 63.200 0.030 0.000 0.844 70 S HN 0.645 nan 8.310 nan 0.000 0.459 71 V N 1.360 121.302 119.914 0.047 0.000 2.379 71 V HA -0.002 4.116 4.120 -0.003 0.000 0.245 71 V C 1.667 177.778 176.094 0.027 0.000 1.044 71 V CA 1.392 63.711 62.300 0.031 0.000 1.036 71 V CB -0.517 31.321 31.823 0.025 0.000 0.664 71 V HN 0.424 nan 8.190 nan 0.000 0.453 72 L N -0.487 120.757 121.223 0.036 0.000 2.808 72 L HA 0.546 4.884 4.340 -0.003 0.000 0.246 72 L C 0.944 177.823 176.870 0.015 0.000 1.153 72 L CA 0.408 55.262 54.840 0.023 0.000 0.956 72 L CB -0.019 42.057 42.059 0.029 0.000 1.270 72 L HN 0.509 nan 8.230 nan 0.000 0.528 73 G N 0.294 109.104 108.800 0.016 0.000 2.756 73 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.678 73 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.678 73 G C -0.602 174.296 174.900 -0.004 0.000 1.349 73 G CA -0.581 44.522 45.100 0.005 0.000 0.847 73 G HN 0.088 nan 8.290 nan 0.000 0.548 74 S N -1.460 114.225 115.700 -0.026 0.000 2.547 74 S HA 0.713 5.182 4.470 -0.003 0.000 0.281 74 S C -0.499 174.039 174.600 -0.104 0.000 1.118 74 S CA -0.002 58.163 58.200 -0.058 0.000 0.947 74 S CB 2.076 65.238 63.200 -0.063 0.000 1.053 74 S HN 1.858 nan 8.310 nan 0.000 0.482 75 V N 3.565 123.375 119.914 -0.175 0.000 2.495 75 V HA 0.713 4.831 4.120 -0.003 0.000 0.298 75 V C 0.050 175.994 176.094 -0.250 0.000 1.031 75 V CA -0.606 61.516 62.300 -0.297 0.000 0.871 75 V CB 1.677 33.102 31.823 -0.664 0.000 0.988 75 V HN 1.045 nan 8.190 nan 0.000 0.432 76 S N 5.214 120.791 115.700 -0.205 0.000 2.562 76 S HA 0.192 4.660 4.470 -0.003 0.000 0.281 76 S C 0.933 175.437 174.600 -0.159 0.000 1.333 76 S CA -0.261 57.849 58.200 -0.151 0.000 1.052 76 S CB 0.729 63.862 63.200 -0.111 0.000 0.884 76 S HN 0.828 nan 8.310 nan 0.000 0.506 77 N N 2.211 120.842 118.700 -0.115 0.000 2.223 77 N HA -0.112 4.626 4.740 -0.003 0.000 0.185 77 N C 1.971 177.442 175.510 -0.065 0.000 1.016 77 N CA 1.475 54.474 53.050 -0.086 0.000 0.863 77 N CB -1.029 37.423 38.487 -0.059 0.000 0.983 77 N HN 0.850 nan 8.380 nan 0.000 0.429 78 A N 1.372 124.154 122.820 -0.062 0.000 1.902 78 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 78 A C 1.836 179.395 177.584 -0.042 0.000 1.181 78 A CA 1.665 53.676 52.037 -0.043 0.000 0.623 78 A CB -0.441 18.534 19.000 -0.041 0.000 0.818 78 A HN 0.104 nan 8.150 nan 0.000 0.443 79 D N -0.372 119.984 120.400 -0.073 0.000 2.144 79 D HA -0.096 4.543 4.640 -0.003 0.000 0.199 79 D C 2.025 178.296 176.300 -0.049 0.000 0.984 79 D CA 1.332 55.288 54.000 -0.072 0.000 0.834 79 D CB -0.368 40.352 40.800 -0.132 0.000 0.955 79 D HN 0.220 nan 8.370 nan 0.000 0.465 80 V N 1.124 120.980 119.914 -0.096 0.000 2.343 80 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 80 V C 2.471 178.604 176.094 0.065 0.000 1.051 80 V CA 1.755 64.058 62.300 0.004 0.000 1.036 80 V CB -0.772 31.029 31.823 -0.036 0.000 0.654 80 V HN 0.191 nan 8.190 nan 0.000 0.451 81 A N -0.039 122.799 122.820 0.030 0.000 1.930 81 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 81 A C 2.407 180.023 177.584 0.053 0.000 1.175 81 A CA 1.888 53.951 52.037 0.043 0.000 0.627 81 A CB -0.675 18.338 19.000 0.021 0.000 0.815 81 A HN 0.554 nan 8.150 nan 0.000 0.443 82 A N -0.651 122.195 122.820 0.043 0.000 1.930 82 A HA 0.036 4.354 4.320 -0.003 0.000 0.217 82 A C 2.212 179.851 177.584 0.091 0.000 1.175 82 A CA 1.666 53.730 52.037 0.046 0.000 0.627 82 A CB -0.800 18.216 19.000 0.028 0.000 0.815 82 A HN 0.343 nan 8.150 nan 0.000 0.443 83 V N -0.263 119.737 119.914 0.144 0.000 2.358 83 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 83 V C 3.041 179.338 176.094 0.338 0.000 1.047 83 V CA 1.902 64.347 62.300 0.242 0.000 1.035 83 V CB -1.014 30.936 31.823 0.212 0.000 0.658 83 V HN 0.607 nan 8.190 nan 0.000 0.452 84 A N 0.959 123.924 122.820 0.242 0.000 1.930 84 A HA -0.216 4.103 4.320 -0.003 0.000 0.217 84 A C 2.262 179.943 177.584 0.163 0.000 1.175 84 A CA 1.907 54.096 52.037 0.253 0.000 0.627 84 A CB -0.414 18.683 19.000 0.162 0.000 0.815 84 A HN 0.706 nan 8.150 nan 0.000 0.443 85 K N -0.491 119.964 120.400 0.092 0.000 2.217 85 K HA 0.177 4.495 4.320 -0.003 0.000 0.202 85 K C 1.923 178.503 176.600 -0.032 0.000 1.051 85 K CA 1.120 57.423 56.287 0.027 0.000 0.952 85 K CB -0.390 32.117 32.500 0.011 0.000 0.736 85 K HN 0.232 nan 8.250 nan 0.000 0.453 86 A N 1.029 123.813 122.820 -0.060 0.000 1.930 86 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 86 A C 0.223 177.468 177.584 -0.565 0.000 1.175 86 A CA 0.760 52.602 52.037 -0.325 0.000 0.627 86 A CB -0.399 18.365 19.000 -0.394 0.000 0.815 86 A HN 0.456 nan 8.150 nan 0.000 0.443 87 Y N -1.111 119.252 120.300 0.104 0.000 2.584 87 Y HA 0.301 4.850 4.550 -0.002 0.000 0.358 87 Y C -1.965 173.895 175.900 -0.067 0.000 1.028 87 Y CA -2.152 55.937 58.100 -0.017 0.000 1.148 87 Y CB 0.884 39.315 38.460 -0.048 0.000 1.126 87 Y HN 0.195 nan 8.280 nan 0.000 0.658 88 P HA -0.083 nan 4.420 nan 0.000 0.226 88 P C 0.423 177.674 177.300 -0.081 0.000 1.153 88 P CA 1.323 64.411 63.100 -0.019 0.000 0.777 88 P CB 0.660 32.344 31.700 -0.025 0.000 0.794 89 D N -0.677 119.669 120.400 -0.090 0.000 2.354 89 D HA 0.024 4.662 4.640 -0.003 0.000 0.209 89 D C 1.683 177.881 176.300 -0.171 0.000 1.015 89 D CA 0.540 54.473 54.000 -0.113 0.000 0.867 89 D CB 0.319 41.066 40.800 -0.087 0.000 0.933 89 D HN 0.168 nan 8.370 nan 0.000 0.520 90 K N -0.390 119.861 120.400 -0.248 0.000 2.365 90 K HA 0.131 4.449 4.320 -0.003 0.000 0.195 90 K C -0.035 176.298 176.600 -0.445 0.000 1.079 90 K CA 0.212 56.246 56.287 -0.422 0.000 0.979 90 K CB 1.127 33.226 32.500 -0.667 0.000 0.929 90 K HN -0.012 nan 8.250 nan 0.000 0.523 91 F N 0.997 120.885 119.950 -0.103 0.000 2.540 91 F HA 0.360 4.885 4.527 -0.004 0.000 0.317 91 F C 0.259 175.891 175.800 -0.280 0.000 1.104 91 F CA -1.248 56.682 58.000 -0.116 0.000 0.913 91 F CB 1.256 40.271 39.000 0.026 0.000 1.170 91 F HN -0.084 nan 8.300 nan 0.000 0.450 92 H N 2.967 122.160 119.070 0.205 0.000 2.481 92 H HA 0.332 4.887 4.556 -0.003 0.000 0.333 92 H C -2.586 172.767 175.328 0.042 0.000 1.066 92 H CA -1.690 54.407 56.048 0.083 0.000 1.209 92 H CB 2.038 31.802 29.762 0.003 0.000 1.445 92 H HN 0.228 nan 8.280 nan 0.000 0.488 93 P HA 0.149 nan 4.420 nan 0.000 0.285 93 P C -0.471 176.868 177.300 0.065 0.000 1.259 93 P CA -0.554 62.606 63.100 0.101 0.000 0.794 93 P CB 1.709 33.465 31.700 0.092 0.000 0.940 94 V N 3.200 123.144 119.914 0.050 0.000 2.483 94 V HA 0.521 4.640 4.120 -0.003 0.000 0.297 94 V C 0.889 177.007 176.094 0.039 0.000 1.027 94 V CA -0.536 61.783 62.300 0.031 0.000 0.855 94 V CB 1.662 33.483 31.823 -0.004 0.000 0.995 94 V HN 0.768 nan 8.190 nan 0.000 0.424 95 G N 3.124 111.945 108.800 0.035 0.000 2.572 95 G HA2 0.600 4.558 3.960 -0.003 0.000 0.261 95 G HA3 0.600 4.558 3.960 -0.003 0.000 0.261 95 G C -0.030 174.888 174.900 0.031 0.000 1.197 95 G CA 0.165 45.276 45.100 0.019 0.000 0.870 95 G HN 0.957 nan 8.290 nan 0.000 0.548 96 S N -0.769 114.939 115.700 0.013 0.000 2.632 96 S HA 0.767 5.235 4.470 -0.003 0.000 0.289 96 S C -0.793 173.815 174.600 0.013 0.000 1.115 96 S CA -0.874 57.353 58.200 0.046 0.000 0.889 96 S CB 1.885 65.120 63.200 0.057 0.000 1.116 96 S HN 0.507 nan 8.310 nan 0.000 0.486 97 I N 0.825 121.428 120.570 0.054 0.000 2.608 97 I HA 0.510 4.678 4.170 -0.003 0.000 0.295 97 I C -0.571 175.379 176.117 -0.278 0.000 1.049 97 I CA -0.381 60.873 61.300 -0.076 0.000 1.063 97 I CB 2.196 40.185 38.000 -0.018 0.000 1.248 97 I HN 0.817 nan 8.210 nan 0.000 0.424 98 E N 5.128 124.960 120.200 -0.612 0.000 2.255 98 E HA 0.732 5.080 4.350 -0.003 0.000 0.256 98 E C -1.644 174.339 176.600 -1.027 0.000 0.887 98 E CA -0.565 55.054 56.400 -1.302 0.000 0.782 98 E CB 1.767 30.991 29.700 -0.792 0.000 1.214 98 E HN 0.721 nan 8.360 nan 0.000 0.417 99 A N 2.826 124.832 122.820 -1.357 0.000 2.435 99 A HA 0.752 5.070 4.320 -0.003 0.000 0.304 99 A C 0.036 177.428 177.584 -0.321 0.000 1.064 99 A CA -0.022 51.647 52.037 -0.613 0.000 0.727 99 A CB 1.668 20.418 19.000 -0.415 0.000 1.284 99 A HN 0.674 nan 8.150 nan 0.000 0.415 100 A N 0.727 123.458 122.820 -0.148 0.000 2.044 100 A HA 0.455 4.773 4.320 -0.003 0.000 0.213 100 A C 1.189 178.780 177.584 0.012 0.000 1.169 100 A CA 1.725 53.750 52.037 -0.020 0.000 0.724 100 A CB -0.230 18.755 19.000 -0.025 0.000 0.840 100 A HN 1.608 nan 8.150 nan 0.000 0.463 101 T N -3.657 110.882 114.554 -0.025 0.000 2.916 101 T HA 0.471 4.819 4.350 -0.003 0.000 0.292 101 T C 0.626 175.316 174.700 -0.017 0.000 1.064 101 T CA -0.174 61.921 62.100 -0.007 0.000 1.011 101 T CB 1.660 70.516 68.868 -0.020 0.000 1.152 101 T HN 0.304 nan 8.240 nan 0.000 0.510 102 R N 1.172 121.671 120.500 -0.002 0.000 2.115 102 R HA 0.131 4.469 4.340 -0.003 0.000 0.230 102 R C 1.816 178.088 176.300 -0.047 0.000 1.111 102 R CA 1.181 57.272 56.100 -0.014 0.000 0.976 102 R CB -0.522 29.784 30.300 0.009 0.000 0.870 102 R HN 0.627 nan 8.270 nan 0.000 0.445 103 K N 0.697 121.070 120.400 -0.045 0.000 2.148 103 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 103 K C 1.891 178.440 176.600 -0.084 0.000 1.050 103 K CA 1.741 57.991 56.287 -0.062 0.000 0.942 103 K CB 0.004 32.476 32.500 -0.047 0.000 0.724 103 K HN 0.425 nan 8.250 nan 0.000 0.446 104 E N 0.472 120.618 120.200 -0.089 0.000 2.106 104 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 104 E C 2.011 178.525 176.600 -0.144 0.000 0.984 104 E CA 0.836 57.164 56.400 -0.119 0.000 0.806 104 E CB -0.039 29.580 29.700 -0.134 0.000 0.750 104 E HN 0.287 nan 8.360 nan 0.000 0.458 105 A N 1.272 124.012 122.820 -0.134 0.000 1.883 105 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 105 A C 2.123 179.622 177.584 -0.143 0.000 1.186 105 A CA 1.409 53.368 52.037 -0.130 0.000 0.624 105 A CB -0.299 18.653 19.000 -0.081 0.000 0.822 105 A HN 0.119 nan 8.150 nan 0.000 0.444 106 M N -0.464 119.041 119.600 -0.158 0.000 2.175 106 M HA -0.019 4.460 4.480 -0.003 0.000 0.264 106 M C 2.464 178.640 176.300 -0.206 0.000 1.063 106 M CA 1.341 56.504 55.300 -0.229 0.000 1.119 106 M CB -1.652 30.814 32.600 -0.222 0.000 1.377 106 M HN 0.482 nan 8.290 nan 0.000 0.415 107 A N -0.084 122.646 122.820 -0.150 0.000 1.898 107 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 107 A C 2.141 179.655 177.584 -0.117 0.000 1.181 107 A CA 1.469 53.432 52.037 -0.123 0.000 0.620 107 A CB -0.636 18.302 19.000 -0.102 0.000 0.819 107 A HN 0.593 nan 8.150 nan 0.000 0.442 108 Q N -1.785 117.941 119.800 -0.123 0.000 2.123 108 Q HA -0.121 4.217 4.340 -0.003 0.000 0.199 108 Q C 2.069 178.015 176.000 -0.091 0.000 0.966 108 Q CA 1.516 57.254 55.803 -0.109 0.000 0.845 108 Q CB -0.252 28.409 28.738 -0.128 0.000 0.907 108 Q HN 0.644 nan 8.270 nan 0.000 0.439 109 M N 0.616 120.149 119.600 -0.112 0.000 2.159 109 M HA -0.215 4.263 4.480 -0.003 0.000 0.263 109 M C 1.986 178.239 176.300 -0.078 0.000 1.063 109 M CA 1.718 56.965 55.300 -0.089 0.000 1.110 109 M CB -0.038 32.468 32.600 -0.156 0.000 1.374 109 M HN 0.005 nan 8.290 nan 0.000 0.411 110 Q N 0.191 119.915 119.800 -0.127 0.000 2.119 110 Q HA -0.191 4.147 4.340 -0.003 0.000 0.201 110 Q C 1.961 177.937 176.000 -0.040 0.000 0.972 110 Q CA 2.181 57.934 55.803 -0.084 0.000 0.847 110 Q CB -0.366 28.305 28.738 -0.110 0.000 0.903 110 Q HN 0.726 nan 8.270 nan 0.000 0.433 111 E N -0.308 119.861 120.200 -0.051 0.000 2.085 111 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 111 E C 1.846 178.433 176.600 -0.021 0.000 0.994 111 E CA 1.438 57.815 56.400 -0.039 0.000 0.801 111 E CB -0.224 29.444 29.700 -0.053 0.000 0.743 111 E HN 0.509 nan 8.360 nan 0.000 0.453 112 I N 0.835 121.395 120.570 -0.016 0.000 2.179 112 I HA -0.300 3.869 4.170 -0.003 0.000 0.242 112 I C 2.465 178.598 176.117 0.026 0.000 1.088 112 I CA 0.986 62.289 61.300 0.005 0.000 1.357 112 I CB -0.174 37.835 38.000 0.015 0.000 1.051 112 I HN 0.201 nan 8.210 nan 0.000 0.409 113 L N 0.053 121.299 121.223 0.040 0.000 2.141 113 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 113 L C 1.933 178.828 176.870 0.041 0.000 1.094 113 L CA 0.965 55.842 54.840 0.060 0.000 0.763 113 L CB -0.647 41.473 42.059 0.103 0.000 0.908 113 L HN 0.250 nan 8.230 nan 0.000 0.437 114 D N 0.220 120.634 120.400 0.023 0.000 2.219 114 D HA -0.101 4.537 4.640 -0.003 0.000 0.205 114 D C 2.123 178.430 176.300 0.012 0.000 0.970 114 D CA 1.088 55.097 54.000 0.014 0.000 0.851 114 D CB 0.003 40.804 40.800 0.001 0.000 0.943 114 D HN 0.302 nan 8.370 nan 0.000 0.488 115 L N -0.619 120.611 121.223 0.012 0.000 2.599 115 L HA 0.156 4.494 4.340 -0.003 0.000 0.230 115 L C 1.623 178.506 176.870 0.022 0.000 1.141 115 L CA 0.407 55.254 54.840 0.012 0.000 0.877 115 L CB -0.081 41.982 42.059 0.007 0.000 1.009 115 L HN 0.109 nan 8.230 nan 0.000 0.447 116 G N 0.436 109.253 108.800 0.029 0.000 2.179 116 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 116 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 116 G C 0.346 175.272 174.900 0.044 0.000 0.977 116 G CA -0.116 45.005 45.100 0.035 0.000 0.641 116 G HN 0.295 nan 8.290 nan 0.000 0.533 117 I N 0.456 121.052 120.570 0.044 0.000 2.529 117 I HA 0.321 4.490 4.170 -0.003 0.000 0.284 117 I C 1.361 177.512 176.117 0.057 0.000 1.082 117 I CA -0.351 60.979 61.300 0.051 0.000 1.406 117 I CB 0.857 38.884 38.000 0.044 0.000 1.405 117 I HN -0.077 nan 8.210 nan 0.000 0.548 118 R N 6.155 126.690 120.500 0.058 0.000 2.565 118 R HA 0.485 4.823 4.340 -0.003 0.000 0.347 118 R C -0.571 175.762 176.300 0.055 0.000 1.010 118 R CA -0.028 56.106 56.100 0.057 0.000 1.126 118 R CB 0.247 30.576 30.300 0.048 0.000 1.331 118 R HN 0.540 nan 8.270 nan 0.000 0.552 119 I N -0.072 120.532 120.570 0.056 0.000 2.686 119 I HA 0.366 4.534 4.170 -0.003 0.000 0.295 119 I C -0.810 175.345 176.117 0.064 0.000 1.114 119 I CA -1.221 60.114 61.300 0.058 0.000 1.038 119 I CB 3.006 41.032 38.000 0.044 0.000 1.238 119 I HN -0.361 nan 8.210 nan 0.000 0.420 120 V N 4.367 124.329 119.914 0.079 0.000 2.769 120 V HA 0.549 4.667 4.120 -0.003 0.000 0.312 120 V C -1.198 174.956 176.094 0.099 0.000 1.061 120 V CA -0.385 61.966 62.300 0.086 0.000 0.931 120 V CB 2.337 34.219 31.823 0.099 0.000 1.010 120 V HN 0.830 nan 8.190 nan 0.000 0.433 121 N N 4.906 123.666 118.700 0.101 0.000 2.392 121 N HA 0.578 5.316 4.740 -0.003 0.000 0.283 121 N C -1.459 174.146 175.510 0.159 0.000 1.003 121 N CA -0.382 52.735 53.050 0.112 0.000 0.892 121 N CB 1.193 39.732 38.487 0.086 0.000 1.193 121 N HN 0.669 nan 8.380 nan 0.000 0.487 122 L N 2.704 124.023 121.223 0.160 0.000 2.325 122 L HA 0.477 4.815 4.340 -0.003 0.000 0.281 122 L C -0.206 176.698 176.870 0.057 0.000 1.004 122 L CA -0.512 54.442 54.840 0.189 0.000 0.823 122 L CB 1.811 43.979 42.059 0.181 0.000 1.236 122 L HN 0.535 nan 8.230 nan 0.000 0.415 123 E N 4.181 124.383 120.200 0.002 0.000 3.568 123 E HA 0.162 4.510 4.350 -0.003 0.000 0.213 123 E C -1.922 174.272 176.600 -0.676 0.000 1.197 123 E CA -1.377 54.930 56.400 -0.155 0.000 1.126 123 E CB 1.072 30.783 29.700 0.019 0.000 1.285 123 E HN 0.413 nan 8.360 nan 0.000 0.418 124 P HA -0.087 nan 4.420 nan 0.000 0.230 124 P C 1.268 178.068 177.300 -0.833 0.000 1.158 124 P CA 0.662 62.638 63.100 -1.874 0.000 0.769 124 P CB 0.318 31.184 31.700 -1.390 0.000 0.807 125 G N 0.615 109.143 108.800 -0.453 0.000 2.598 125 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.215 125 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.215 125 G C 1.145 175.861 174.900 -0.306 0.000 1.131 125 G CA 0.633 45.531 45.100 -0.337 0.000 0.785 125 G HN 0.366 nan 8.290 nan 0.000 0.539 126 V N -4.749 115.045 119.914 -0.200 0.000 3.085 126 V HA 0.433 4.551 4.120 -0.003 0.000 0.345 126 V C 0.090 176.275 176.094 0.153 0.000 1.397 126 V CA -1.580 60.697 62.300 -0.039 0.000 1.165 126 V CB -0.807 31.020 31.823 0.005 0.000 1.153 126 V HN 0.102 nan 8.190 nan 0.000 0.495 127 W N 0.331 121.605 121.300 -0.043 0.000 2.141 127 W HA 0.737 5.395 4.660 -0.003 0.000 0.354 127 W C 1.709 178.206 176.519 -0.036 0.000 1.297 127 W CA -0.598 56.729 57.345 -0.031 0.000 1.380 127 W CB 1.030 30.479 29.460 -0.019 0.000 1.168 127 W HN 0.171 nan 8.180 nan 0.000 0.639 128 A N 0.723 123.656 122.820 0.188 0.000 1.908 128 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 128 A C 0.966 178.605 177.584 0.092 0.000 1.181 128 A CA 1.481 53.569 52.037 0.086 0.000 0.627 128 A CB -0.911 18.105 19.000 0.026 0.000 0.818 128 A HN 0.434 nan 8.150 nan 0.000 0.445 129 T N 2.399 117.038 114.554 0.142 0.000 3.029 129 T HA 0.461 4.809 4.350 -0.003 0.000 0.346 129 T C -2.835 171.978 174.700 0.189 0.000 1.211 129 T CA -1.155 61.028 62.100 0.138 0.000 1.009 129 T CB 1.061 70.007 68.868 0.132 0.000 1.084 129 T HN 0.123 nan 8.240 nan 0.000 0.536 130 P HA 0.293 nan 4.420 nan 0.000 0.271 130 P C -0.336 176.996 177.300 0.052 0.000 1.216 130 P CA -0.278 62.833 63.100 0.017 0.000 0.771 130 P CB 0.413 32.039 31.700 -0.123 0.000 0.864 131 M N 0.528 120.124 119.600 -0.008 0.000 2.593 131 M HA 0.523 5.001 4.480 -0.003 0.000 0.290 131 M C -0.523 175.721 176.300 -0.093 0.000 1.244 131 M CA -1.006 54.293 55.300 -0.002 0.000 0.857 131 M CB 1.759 34.394 32.600 0.059 0.000 1.738 131 M HN 0.161 nan 8.290 nan 0.000 0.461 132 H N 1.099 120.142 119.070 -0.046 0.000 2.679 132 H HA 0.150 4.704 4.556 -0.003 0.000 0.369 132 H C 1.302 176.588 175.328 -0.069 0.000 1.178 132 H CA 0.304 56.221 56.048 -0.219 0.000 1.419 132 H CB 1.887 31.328 29.762 -0.535 0.000 1.458 132 H HN 0.766 nan 8.280 nan 0.000 0.605 133 V N -0.305 119.674 119.914 0.108 0.000 2.759 133 V HA -0.163 3.955 4.120 -0.003 0.000 0.256 133 V C 1.106 177.424 176.094 0.373 0.000 1.080 133 V CA 1.876 64.292 62.300 0.194 0.000 1.101 133 V CB -0.358 31.566 31.823 0.168 0.000 0.698 133 V HN 0.728 nan 8.190 nan 0.000 0.477 134 D N -0.508 120.110 120.400 0.363 0.000 2.358 134 D HA 0.043 4.681 4.640 -0.003 0.000 0.224 134 D C 0.492 177.022 176.300 0.383 0.000 1.123 134 D CA -0.347 53.958 54.000 0.509 0.000 0.833 134 D CB -0.659 40.381 40.800 0.400 0.000 0.946 134 D HN 0.535 nan 8.370 nan 0.000 0.505 135 D N 1.992 122.566 120.400 0.289 0.000 2.493 135 D HA -0.091 4.547 4.640 -0.003 0.000 0.240 135 D C 1.705 178.099 176.300 0.156 0.000 1.142 135 D CA -0.048 54.058 54.000 0.176 0.000 0.872 135 D CB 1.069 41.959 40.800 0.151 0.000 1.173 135 D HN 0.222 nan 8.370 nan 0.000 0.467 136 R N 3.964 124.465 120.500 0.001 0.000 2.153 136 R HA -0.233 4.105 4.340 -0.003 0.000 0.252 136 R C 1.661 178.016 176.300 0.092 0.000 1.158 136 R CA 1.248 57.308 56.100 -0.066 0.000 0.975 136 R CB -0.458 29.796 30.300 -0.076 0.000 0.871 136 R HN 0.431 nan 8.270 nan 0.000 0.450 137 R N 0.646 121.209 120.500 0.104 0.000 2.237 137 R HA 0.076 4.414 4.340 -0.003 0.000 0.219 137 R C 2.024 178.383 176.300 0.099 0.000 1.080 137 R CA 0.816 56.978 56.100 0.102 0.000 0.995 137 R CB -0.121 30.238 30.300 0.099 0.000 0.875 137 R HN 0.310 nan 8.270 nan 0.000 0.462 138 L N -1.254 120.040 121.223 0.119 0.000 2.477 138 L HA 0.031 4.370 4.340 -0.003 0.000 0.220 138 L C 1.408 178.145 176.870 -0.222 0.000 1.106 138 L CA 0.188 54.969 54.840 -0.098 0.000 0.851 138 L CB -0.107 41.857 42.059 -0.157 0.000 0.994 138 L HN 0.086 nan 8.230 nan 0.000 0.462 139 Y N 0.984 121.274 120.300 -0.018 0.000 2.165 139 Y HA -0.143 4.405 4.550 -0.003 0.000 0.286 139 Y C -0.172 175.807 175.900 0.131 0.000 1.155 139 Y CA 1.172 59.408 58.100 0.226 0.000 1.164 139 Y CB -1.819 36.887 38.460 0.409 0.000 0.978 139 Y HN 0.184 nan 8.280 nan 0.000 0.513 140 P HA -0.175 nan 4.420 nan 0.000 0.217 140 P C 1.855 179.180 177.300 0.042 0.000 1.150 140 P CA 1.157 64.336 63.100 0.132 0.000 0.832 140 P CB -0.082 31.672 31.700 0.090 0.000 0.787 141 L N -1.603 119.565 121.223 -0.092 0.000 2.046 141 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 141 L C 2.123 178.920 176.870 -0.123 0.000 1.077 141 L CA 1.968 56.733 54.840 -0.125 0.000 0.747 141 L CB -1.441 40.484 42.059 -0.223 0.000 0.896 141 L HN -0.079 nan 8.230 nan 0.000 0.432 142 Y N -0.112 120.012 120.300 -0.293 0.000 2.224 142 Y HA -0.103 4.445 4.550 -0.003 0.000 0.289 142 Y C 2.593 178.102 175.900 -0.652 0.000 1.146 142 Y CA 0.778 58.444 58.100 -0.722 0.000 1.182 142 Y CB -1.493 35.959 38.460 -1.680 0.000 0.983 142 Y HN 0.301 nan 8.280 nan 0.000 0.524 143 A N -0.227 122.485 122.820 -0.180 0.000 1.877 143 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 143 A C 2.185 179.852 177.584 0.138 0.000 1.186 143 A CA 1.593 53.736 52.037 0.176 0.000 0.620 143 A CB -1.355 17.837 19.000 0.320 0.000 0.822 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 F N 0.462 120.413 119.950 0.003 0.000 2.102 144 F HA -0.235 4.290 4.527 -0.004 0.000 0.298 144 F C 2.476 178.278 175.800 0.004 0.000 1.105 144 F CA 1.763 59.768 58.000 0.008 0.000 1.239 144 F CB -0.623 38.373 39.000 -0.006 0.000 0.991 144 F HN 0.303 nan 8.300 nan 0.000 0.474 145 C N 0.362 119.711 119.300 0.081 0.000 2.429 145 C HA -0.176 4.282 4.460 -0.003 0.000 0.277 145 C C 2.760 177.704 174.990 -0.077 0.000 1.262 145 C CA 1.412 60.425 59.018 -0.008 0.000 1.733 145 C CB -1.209 26.584 27.740 0.090 0.000 2.010 145 C HN 0.609 nan 8.230 nan 0.000 0.483 146 E N 0.813 120.989 120.200 -0.040 0.000 2.077 146 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 146 E C 1.382 177.965 176.600 -0.029 0.000 0.989 146 E CA 1.428 57.830 56.400 0.003 0.000 0.800 146 E CB -0.116 29.652 29.700 0.114 0.000 0.746 146 E HN 0.546 nan 8.360 nan 0.000 0.452 147 D N 0.120 120.480 120.400 -0.067 0.000 2.219 147 D HA -0.077 4.561 4.640 -0.003 0.000 0.205 147 D C 0.964 177.162 176.300 -0.169 0.000 0.970 147 D CA 0.716 54.661 54.000 -0.093 0.000 0.851 147 D CB -0.116 40.635 40.800 -0.082 0.000 0.943 147 D HN 0.182 nan 8.370 nan 0.000 0.488 148 N N -0.310 118.217 118.700 -0.289 0.000 2.214 148 N HA 0.118 4.856 4.740 -0.003 0.000 0.214 148 N C 0.791 176.201 175.510 -0.167 0.000 1.132 148 N CA 0.305 53.173 53.050 -0.302 0.000 0.856 148 N CB 1.484 39.607 38.487 -0.606 0.000 1.020 148 N HN 0.069 nan 8.380 nan 0.000 0.509 149 G N 1.770 110.506 108.800 -0.106 0.000 2.249 149 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.273 149 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.273 149 G C 0.002 174.884 174.900 -0.031 0.000 1.036 149 G CA 0.021 45.092 45.100 -0.048 0.000 0.824 149 G HN 0.362 nan 8.290 nan 0.000 0.504 150 I N 1.366 121.914 120.570 -0.036 0.000 2.312 150 I HA 0.273 4.442 4.170 -0.003 0.000 0.291 150 I C -1.811 174.321 176.117 0.025 0.000 1.031 150 I CA -2.376 58.928 61.300 0.007 0.000 1.293 150 I CB 1.409 39.430 38.000 0.036 0.000 1.403 150 I HN -0.098 nan 8.210 nan 0.000 0.484 151 P HA 0.173 nan 4.420 nan 0.000 0.274 151 P C -0.891 176.444 177.300 0.059 0.000 1.231 151 P CA -0.253 62.864 63.100 0.029 0.000 0.790 151 P CB 0.916 32.620 31.700 0.007 0.000 0.951 152 V N 3.920 123.873 119.914 0.065 0.000 2.444 152 V HA 0.336 4.454 4.120 -0.003 0.000 0.294 152 V C 0.272 176.424 176.094 0.097 0.000 1.022 152 V CA -0.559 61.799 62.300 0.097 0.000 0.850 152 V CB 1.287 33.184 31.823 0.124 0.000 0.992 152 V HN 0.393 nan 8.190 nan 0.000 0.426 153 I N 6.505 127.144 120.570 0.115 0.000 2.395 153 I HA 0.471 4.639 4.170 -0.003 0.000 0.289 153 I C 0.116 176.298 176.117 0.107 0.000 1.023 153 I CA -0.027 61.345 61.300 0.120 0.000 1.350 153 I CB 0.995 39.076 38.000 0.136 0.000 1.409 153 I HN 0.655 nan 8.210 nan 0.000 0.507 154 M N 5.848 125.504 119.600 0.094 0.000 2.327 154 M HA 0.508 4.986 4.480 -0.003 0.000 0.298 154 M C -0.956 175.389 176.300 0.076 0.000 1.065 154 M CA -0.747 54.606 55.300 0.088 0.000 0.916 154 M CB 2.415 35.075 32.600 0.100 0.000 1.630 154 M HN 0.503 nan 8.290 nan 0.000 0.442 155 M N 4.191 123.827 119.600 0.061 0.000 2.264 155 M HA 0.221 4.699 4.480 -0.003 0.000 0.340 155 M C 0.075 176.463 176.300 0.146 0.000 1.420 155 M CA 0.426 55.776 55.300 0.083 0.000 1.254 155 M CB 0.475 33.121 32.600 0.077 0.000 1.575 155 M HN 0.978 nan 8.290 nan 0.000 0.452 156 T N 0.502 115.173 114.554 0.194 0.000 3.145 156 T HA 0.493 4.841 4.350 -0.003 0.000 0.281 156 T C 0.307 175.189 174.700 0.302 0.000 1.003 156 T CA -0.217 62.017 62.100 0.223 0.000 0.901 156 T CB 0.227 69.207 68.868 0.185 0.000 1.112 156 T HN 0.630 nan 8.240 nan 0.000 0.535 157 G N -0.939 108.091 108.800 0.384 0.000 2.730 157 G HA2 0.680 4.638 3.960 -0.003 0.000 0.289 157 G HA3 0.680 4.638 3.960 -0.003 0.000 0.289 157 G C 0.365 175.534 174.900 0.448 0.000 1.341 157 G CA -0.176 45.196 45.100 0.453 0.000 0.932 157 G HN 0.916 nan 8.290 nan 0.000 0.481 158 G N 0.494 109.458 108.800 0.274 0.000 2.552 158 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.265 158 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.265 158 G C 0.045 175.096 174.900 0.252 0.000 1.234 158 G CA 0.111 45.306 45.100 0.159 0.000 0.944 158 G HN 1.033 nan 8.290 nan 0.000 0.568 159 N N 1.913 120.780 118.700 0.278 0.000 3.245 159 N HA 0.451 5.189 4.740 -0.003 0.000 0.296 159 N C 1.283 176.896 175.510 0.172 0.000 1.254 159 N CA 0.834 54.011 53.050 0.213 0.000 1.190 159 N CB 0.542 39.157 38.487 0.213 0.000 1.460 159 N HN 0.939 nan 8.380 nan 0.000 0.538 160 A N -0.471 122.465 122.820 0.193 0.000 2.066 160 A HA 0.311 4.629 4.320 -0.003 0.000 0.218 160 A C 1.160 178.754 177.584 0.016 0.000 1.157 160 A CA 1.087 53.219 52.037 0.158 0.000 0.670 160 A CB 0.117 19.248 19.000 0.219 0.000 0.804 160 A HN 0.478 nan 8.150 nan 0.000 0.453 161 G N -2.694 106.069 108.800 -0.060 0.000 2.749 161 G HA2 0.457 4.415 3.960 -0.003 0.000 0.300 161 G HA3 0.457 4.415 3.960 -0.003 0.000 0.300 161 G C -2.362 172.306 174.900 -0.387 0.000 1.352 161 G CA -0.251 44.555 45.100 -0.489 0.000 0.789 161 G HN -0.144 nan 8.290 nan 0.000 0.509 162 P HA 0.021 nan 4.420 nan 0.000 0.216 162 P C -0.008 177.271 177.300 -0.036 0.000 1.150 162 P CA 1.971 64.932 63.100 -0.232 0.000 0.843 162 P CB 0.036 31.603 31.700 -0.222 0.000 0.787 163 D N -3.712 116.740 120.400 0.086 0.000 2.664 163 D HA 0.121 4.760 4.640 -0.003 0.000 0.292 163 D C 0.596 177.081 176.300 0.309 0.000 1.214 163 D CA -0.879 53.240 54.000 0.199 0.000 0.932 163 D CB -0.195 40.728 40.800 0.205 0.000 1.420 163 D HN -0.159 nan 8.370 nan 0.000 0.471 164 I N 0.084 120.811 120.570 0.261 0.000 2.700 164 I HA -0.204 3.964 4.170 -0.003 0.000 0.261 164 I C 1.631 177.992 176.117 0.407 0.000 1.219 164 I CA 1.766 63.259 61.300 0.321 0.000 1.463 164 I CB -0.135 38.015 38.000 0.250 0.000 1.092 164 I HN 0.658 nan 8.210 nan 0.000 0.452 165 T N -2.262 112.498 114.554 0.344 0.000 2.929 165 T HA -0.229 4.119 4.350 -0.003 0.000 0.271 165 T C 1.512 176.354 174.700 0.236 0.000 1.085 165 T CA 1.108 63.350 62.100 0.237 0.000 1.125 165 T CB -0.722 68.236 68.868 0.150 0.000 0.874 165 T HN 0.456 nan 8.240 nan 0.000 0.494 166 Y N 2.423 122.879 120.300 0.261 0.000 2.583 166 Y HA 0.097 4.645 4.550 -0.003 0.000 0.293 166 Y C 2.651 178.659 175.900 0.180 0.000 1.157 166 Y CA 0.931 59.130 58.100 0.165 0.000 1.315 166 Y CB -0.101 38.352 38.460 -0.011 0.000 1.021 166 Y HN 0.488 nan 8.280 nan 0.000 0.536 167 T N -3.796 110.961 114.554 0.339 0.000 3.044 167 T HA 0.059 4.407 4.350 -0.003 0.000 0.260 167 T C 0.474 175.103 174.700 -0.118 0.000 1.019 167 T CA -0.465 61.800 62.100 0.274 0.000 0.921 167 T CB -0.279 68.863 68.868 0.456 0.000 1.053 167 T HN 0.045 nan 8.240 nan 0.000 0.533 168 N N 3.531 122.061 118.700 -0.283 0.000 2.412 168 N HA 0.036 4.774 4.740 -0.003 0.000 0.258 168 N C -1.441 173.683 175.510 -0.643 0.000 1.236 168 N CA -1.080 51.370 53.050 -1.001 0.000 0.882 168 N CB 1.522 39.605 38.487 -0.673 0.000 1.066 168 N HN 0.107 nan 8.380 nan 0.000 0.465 169 P HA -0.123 nan 4.420 nan 0.000 0.234 169 P C 0.730 177.886 177.300 -0.241 0.000 1.167 169 P CA 0.952 63.875 63.100 -0.295 0.000 0.763 169 P CB 0.079 31.678 31.700 -0.169 0.000 0.835 170 E N -0.468 119.496 120.200 -0.394 0.000 2.153 170 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 170 E C 1.612 178.017 176.600 -0.325 0.000 0.988 170 E CA 0.939 57.115 56.400 -0.373 0.000 0.811 170 E CB -0.854 28.555 29.700 -0.485 0.000 0.746 170 E HN 0.360 nan 8.360 nan 0.000 0.466 171 H N 0.797 119.785 119.070 -0.137 0.000 2.307 171 H HA 0.020 4.575 4.556 -0.003 0.000 0.303 171 H C 2.357 177.684 175.328 -0.001 0.000 1.073 171 H CA 1.333 57.341 56.048 -0.067 0.000 1.338 171 H CB -0.223 29.502 29.762 -0.062 0.000 1.389 171 H HN 0.221 nan 8.280 nan 0.000 0.503 172 I N 1.024 121.657 120.570 0.105 0.000 2.286 172 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 172 I C 2.107 178.240 176.117 0.028 0.000 1.115 172 I CA 1.376 62.715 61.300 0.066 0.000 1.392 172 I CB -0.044 38.000 38.000 0.075 0.000 1.065 172 I HN 0.080 nan 8.210 nan 0.000 0.418 173 D N 0.607 121.010 120.400 0.005 0.000 2.117 173 D HA -0.202 4.436 4.640 -0.003 0.000 0.197 173 D C 2.338 178.642 176.300 0.006 0.000 0.987 173 D CA 1.344 55.340 54.000 -0.006 0.000 0.829 173 D CB 0.061 40.851 40.800 -0.017 0.000 0.961 173 D HN 0.208 nan 8.370 nan 0.000 0.460 174 R N -0.257 120.257 120.500 0.024 0.000 2.073 174 R HA -0.099 4.239 4.340 -0.003 0.000 0.234 174 R C 2.426 178.796 176.300 0.116 0.000 1.134 174 R CA 1.229 57.375 56.100 0.076 0.000 0.952 174 R CB -0.563 29.808 30.300 0.118 0.000 0.850 174 R HN 0.152 nan 8.270 nan 0.000 0.433 175 V N 1.847 121.826 119.914 0.109 0.000 2.252 175 V HA -0.281 3.837 4.120 -0.003 0.000 0.249 175 V C 2.401 178.501 176.094 0.011 0.000 1.056 175 V CA 1.891 64.198 62.300 0.013 0.000 1.022 175 V CB -0.532 31.170 31.823 -0.202 0.000 0.641 175 V HN 0.286 nan 8.190 nan 0.000 0.445 176 L N 0.351 121.567 121.223 -0.011 0.000 2.046 176 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 176 L C 2.667 179.530 176.870 -0.013 0.000 1.077 176 L CA 1.753 56.589 54.840 -0.006 0.000 0.747 176 L CB -1.171 40.882 42.059 -0.010 0.000 0.896 176 L HN 0.476 nan 8.230 nan 0.000 0.432 177 G N -0.478 108.310 108.800 -0.020 0.000 2.418 177 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.217 177 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.217 177 G C 1.142 175.987 174.900 -0.091 0.000 1.158 177 G CA 0.861 45.938 45.100 -0.038 0.000 0.771 177 G HN 0.309 nan 8.290 nan 0.000 0.545 178 D N -0.277 120.036 120.400 -0.144 0.000 2.323 178 D HA 0.055 4.693 4.640 -0.003 0.000 0.209 178 D C -0.036 175.753 176.300 -0.852 0.000 0.973 178 D CA 0.445 54.191 54.000 -0.424 0.000 0.874 178 D CB 0.076 40.665 40.800 -0.352 0.000 0.930 178 D HN 0.335 nan 8.370 nan 0.000 0.521 179 F N 0.340 120.223 119.950 -0.111 0.000 2.622 179 F HA 0.258 4.783 4.527 -0.003 0.000 0.338 179 F C -1.747 174.008 175.800 -0.075 0.000 1.334 179 F CA -1.919 56.018 58.000 -0.105 0.000 1.179 179 F CB 1.711 40.605 39.000 -0.176 0.000 1.471 179 F HN -0.204 nan 8.300 nan 0.000 0.576 180 P HA -0.086 nan 4.420 nan 0.000 0.226 180 P C 0.369 177.689 177.300 0.032 0.000 1.153 180 P CA 1.298 64.406 63.100 0.014 0.000 0.777 180 P CB 0.439 32.130 31.700 -0.016 0.000 0.794 181 D N -0.804 119.630 120.400 0.057 0.000 2.395 181 D HA 0.105 4.743 4.640 -0.003 0.000 0.213 181 D C 0.411 176.746 176.300 0.058 0.000 1.110 181 D CA -0.227 53.803 54.000 0.050 0.000 0.835 181 D CB 0.321 41.146 40.800 0.041 0.000 0.965 181 D HN 0.163 nan 8.370 nan 0.000 0.505 182 L N 1.697 122.963 121.223 0.073 0.000 2.281 182 L HA 0.203 4.541 4.340 -0.003 0.000 0.285 182 L C -0.041 176.855 176.870 0.043 0.000 1.074 182 L CA 0.082 54.949 54.840 0.044 0.000 0.817 182 L CB 1.110 43.175 42.059 0.011 0.000 1.168 182 L HN -0.269 nan 8.230 nan 0.000 0.434 183 T N 5.049 119.631 114.554 0.048 0.000 2.752 183 T HA 0.356 4.704 4.350 -0.003 0.000 0.295 183 T C -0.162 174.571 174.700 0.055 0.000 0.923 183 T CA -0.161 61.984 62.100 0.076 0.000 1.112 183 T CB 0.234 69.132 68.868 0.050 0.000 0.884 183 T HN 0.381 nan 8.240 nan 0.000 0.525 184 V N 4.737 124.706 119.914 0.091 0.000 2.555 184 V HA 0.462 4.580 4.120 -0.003 0.000 0.302 184 V C -0.111 176.051 176.094 0.114 0.000 1.038 184 V CA -0.809 61.533 62.300 0.069 0.000 0.887 184 V CB 2.139 33.980 31.823 0.029 0.000 0.991 184 V HN 0.629 nan 8.190 nan 0.000 0.434 185 V N 3.301 123.261 119.914 0.076 0.000 2.384 185 V HA 0.397 4.515 4.120 -0.003 0.000 0.287 185 V C 0.336 176.486 176.094 0.094 0.000 1.020 185 V CA -0.358 61.985 62.300 0.071 0.000 0.850 185 V CB 1.885 33.713 31.823 0.009 0.000 0.987 185 V HN 0.884 nan 8.190 nan 0.000 0.436 186 S N 4.375 120.143 115.700 0.114 0.000 2.400 186 S HA 0.317 4.785 4.470 -0.003 0.000 0.295 186 S C 0.453 175.122 174.600 0.116 0.000 1.113 186 S CA -0.616 57.663 58.200 0.131 0.000 1.064 186 S CB 0.142 63.449 63.200 0.177 0.000 0.990 186 S HN 0.974 nan 8.310 nan 0.000 0.502 187 S N 4.774 120.513 115.700 0.065 0.000 2.580 187 S HA 0.324 4.792 4.470 -0.003 0.000 0.274 187 S C 0.301 174.904 174.600 0.004 0.000 1.329 187 S CA -0.357 57.816 58.200 -0.045 0.000 1.036 187 S CB 0.085 63.177 63.200 -0.180 0.000 0.919 187 S HN 0.917 nan 8.310 nan 0.000 0.515 188 H N 0.669 119.863 119.070 0.207 0.000 3.366 188 H HA -0.196 4.358 4.556 -0.003 0.000 0.233 188 H C 1.369 176.931 175.328 0.390 0.000 1.102 188 H CA 1.053 57.314 56.048 0.355 0.000 1.184 188 H CB -1.927 28.133 29.762 0.497 0.000 1.216 188 H HN 1.714 nan 8.280 nan 0.000 0.317 189 G N 0.958 109.976 108.800 0.364 0.000 2.233 189 G HA2 -0.461 3.497 3.960 -0.003 0.000 0.270 189 G HA3 -0.461 3.497 3.960 -0.003 0.000 0.270 189 G C 0.598 175.820 174.900 0.537 0.000 1.011 189 G CA 1.644 46.980 45.100 0.394 0.000 0.762 189 G HN 0.867 nan 8.290 nan 0.000 0.511 190 N N -3.352 115.625 118.700 0.463 0.000 2.753 190 N HA -0.220 4.518 4.740 -0.003 0.000 0.251 190 N C 0.443 176.259 175.510 0.509 0.000 1.097 190 N CA 1.248 54.558 53.050 0.434 0.000 0.786 190 N CB -1.107 37.581 38.487 0.334 0.000 1.137 190 N HN 0.941 nan 8.380 nan 0.000 0.566 191 W N 1.329 122.848 121.300 0.365 0.000 2.314 191 W HA 0.108 4.766 4.660 -0.003 0.000 0.339 191 W C -1.608 174.969 176.519 0.097 0.000 1.293 191 W CA -0.920 56.562 57.345 0.229 0.000 1.288 191 W CB 0.666 30.220 29.460 0.157 0.000 1.186 191 W HN 0.100 nan 8.180 nan 0.000 0.566 192 P HA 0.018 nan 4.420 nan 0.000 0.261 192 P C -0.519 176.407 177.300 -0.623 0.000 1.268 192 P CA 0.425 62.681 63.100 -1.408 0.000 0.833 192 P CB -0.048 30.655 31.700 -1.661 0.000 1.231 193 W N 0.712 121.884 121.300 -0.212 0.000 1.496 193 W HA 0.177 4.835 4.660 -0.003 0.000 0.422 193 W C 1.248 177.733 176.519 -0.057 0.000 0.638 193 W CA -0.327 56.954 57.345 -0.106 0.000 2.105 193 W CB -0.586 28.849 29.460 -0.042 0.000 1.639 193 W HN -0.253 nan 8.180 nan 0.000 0.304 194 V N 0.634 120.562 119.914 0.024 0.000 2.446 194 V HA -0.237 3.881 4.120 -0.003 0.000 0.244 194 V C 2.235 178.279 176.094 -0.082 0.000 1.039 194 V CA 1.642 63.889 62.300 -0.089 0.000 1.045 194 V CB -0.463 31.210 31.823 -0.250 0.000 0.681 194 V HN 0.367 nan 8.190 nan 0.000 0.459 195 Q N 0.154 119.934 119.800 -0.033 0.000 2.135 195 Q HA -0.283 4.055 4.340 -0.003 0.000 0.204 195 Q C 2.232 178.268 176.000 0.059 0.000 0.981 195 Q CA 2.004 57.804 55.803 -0.005 0.000 0.856 195 Q CB -0.186 28.549 28.738 -0.005 0.000 0.902 195 Q HN 0.680 nan 8.270 nan 0.000 0.425 196 E N 0.608 120.876 120.200 0.113 0.000 2.072 196 E HA -0.145 4.203 4.350 -0.003 0.000 0.190 196 E C 1.684 178.396 176.600 0.187 0.000 0.982 196 E CA 0.645 57.141 56.400 0.160 0.000 0.803 196 E CB -0.100 29.712 29.700 0.186 0.000 0.755 196 E HN 0.176 nan 8.360 nan 0.000 0.453 197 I N 0.560 121.232 120.570 0.171 0.000 2.493 197 I HA -0.161 4.007 4.170 -0.003 0.000 0.254 197 I C 1.430 177.663 176.117 0.194 0.000 1.160 197 I CA 0.726 62.136 61.300 0.183 0.000 1.445 197 I CB 0.018 38.161 38.000 0.238 0.000 1.086 197 I HN 0.095 nan 8.210 nan 0.000 0.433 198 I N 0.068 120.740 120.570 0.170 0.000 2.226 198 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 198 I C 2.533 178.845 176.117 0.324 0.000 1.100 198 I CA 1.640 63.096 61.300 0.259 0.000 1.374 198 I CB -1.777 36.323 38.000 0.166 0.000 1.057 198 I HN 0.389 nan 8.210 nan 0.000 0.413 199 H N 1.350 120.498 119.070 0.131 0.000 2.352 199 H HA -0.123 4.431 4.556 -0.003 0.000 0.299 199 H C 2.068 177.482 175.328 0.143 0.000 1.097 199 H CA 2.156 58.255 56.048 0.085 0.000 1.311 199 H CB -0.328 29.441 29.762 0.012 0.000 1.377 199 H HN 0.046 nan 8.280 nan 0.000 0.504 200 V N 0.952 120.775 119.914 -0.152 0.000 2.343 200 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 200 V C 2.844 178.895 176.094 -0.071 0.000 1.051 200 V CA 1.684 63.858 62.300 -0.210 0.000 1.036 200 V CB -1.415 30.399 31.823 -0.014 0.000 0.654 200 V HN 0.729 nan 8.190 nan 0.000 0.451 201 A N -0.416 122.469 122.820 0.109 0.000 1.908 201 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 201 A C 2.128 179.823 177.584 0.185 0.000 1.181 201 A CA 2.072 54.244 52.037 0.225 0.000 0.627 201 A CB -0.786 18.454 19.000 0.402 0.000 0.818 201 A HN 0.502 nan 8.150 nan 0.000 0.445 202 F N 0.339 120.215 119.950 -0.122 0.000 2.095 202 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 202 F C 2.453 178.029 175.800 -0.373 0.000 1.104 202 F CA 2.303 59.928 58.000 -0.625 0.000 1.232 202 F CB -0.124 38.533 39.000 -0.571 0.000 0.987 202 F HN 0.221 nan 8.300 nan 0.000 0.475 203 R N 0.011 120.425 120.500 -0.144 0.000 2.075 203 R HA 0.009 4.347 4.340 -0.003 0.000 0.226 203 R C 0.062 176.266 176.300 -0.160 0.000 1.114 203 R CA 0.626 56.624 56.100 -0.170 0.000 0.972 203 R CB 0.089 30.250 30.300 -0.231 0.000 0.869 203 R HN -0.008 nan 8.270 nan 0.000 0.437 204 R N 1.345 121.769 120.500 -0.126 0.000 2.278 204 R HA 0.208 4.546 4.340 -0.003 0.000 0.322 204 R C -2.110 174.154 176.300 -0.060 0.000 1.058 204 R CA -2.186 53.868 56.100 -0.077 0.000 0.991 204 R CB 1.322 31.593 30.300 -0.048 0.000 1.140 204 R HN 0.236 nan 8.270 nan 0.000 0.518 205 P HA -0.130 nan 4.420 nan 0.000 0.225 205 P C 0.284 177.554 177.300 -0.050 0.000 1.148 205 P CA 0.931 63.985 63.100 -0.077 0.000 0.779 205 P CB 0.321 31.971 31.700 -0.085 0.000 0.780 206 N N -0.291 118.405 118.700 -0.007 0.000 2.467 206 N HA -0.017 4.721 4.740 -0.003 0.000 0.184 206 N C 0.486 176.063 175.510 0.112 0.000 1.106 206 N CA 0.021 53.105 53.050 0.056 0.000 0.892 206 N CB -0.715 37.805 38.487 0.055 0.000 0.969 206 N HN 0.177 nan 8.380 nan 0.000 0.454 207 L N 0.966 122.221 121.223 0.053 0.000 2.276 207 L HA 0.374 4.712 4.340 -0.003 0.000 0.286 207 L C -1.152 175.757 176.870 0.064 0.000 1.061 207 L CA -0.964 53.937 54.840 0.101 0.000 0.807 207 L CB 0.303 42.407 42.059 0.075 0.000 1.177 207 L HN -0.021 nan 8.230 nan 0.000 0.429 208 Y N 5.019 125.320 120.300 0.001 0.000 2.387 208 Y HA 0.557 5.105 4.550 -0.003 0.000 0.336 208 Y C -0.262 175.635 175.900 -0.005 0.000 1.067 208 Y CA -0.822 57.259 58.100 -0.031 0.000 1.114 208 Y CB 1.587 39.971 38.460 -0.127 0.000 1.208 208 Y HN 0.404 nan 8.280 nan 0.000 0.458 209 L N 2.276 123.585 121.223 0.143 0.000 2.307 209 L HA 0.471 4.809 4.340 -0.003 0.000 0.284 209 L C -0.120 176.778 176.870 0.046 0.000 1.023 209 L CA -0.560 54.362 54.840 0.137 0.000 0.810 209 L CB 1.745 43.939 42.059 0.226 0.000 1.231 209 L HN 0.525 nan 8.230 nan 0.000 0.423 210 S N 3.784 119.502 115.700 0.030 0.000 2.259 210 S HA 0.360 4.828 4.470 -0.003 0.000 0.181 210 S C -1.687 172.909 174.600 -0.008 0.000 1.589 210 S CA -1.242 56.943 58.200 -0.025 0.000 1.234 210 S CB 0.755 63.937 63.200 -0.029 0.000 1.119 210 S HN 0.399 nan 8.310 nan 0.000 0.458 211 P HA -0.083 nan 4.420 nan 0.000 0.222 211 P C 0.648 178.006 177.300 0.097 0.000 1.147 211 P CA 1.430 64.485 63.100 -0.074 0.000 0.790 211 P CB -0.412 30.903 31.700 -0.642 0.000 0.780 212 D N 1.134 121.545 120.400 0.018 0.000 3.910 212 D HA -0.357 4.281 4.640 -0.003 0.000 0.153 212 D C 1.562 177.875 176.300 0.022 0.000 0.802 212 D CA 2.273 56.230 54.000 -0.073 0.000 1.009 212 D CB -2.059 38.646 40.800 -0.159 0.000 0.453 212 D HN 0.225 nan 8.370 nan 0.000 0.422 213 M N -2.110 117.404 119.600 -0.143 0.000 2.213 213 M HA -0.079 4.399 4.480 -0.003 0.000 0.263 213 M C 1.743 177.974 176.300 -0.114 0.000 1.062 213 M CA 1.677 56.877 55.300 -0.167 0.000 1.105 213 M CB -0.678 31.657 32.600 -0.441 0.000 1.385 213 M HN 0.376 nan 8.290 nan 0.000 0.417 214 Y N 0.854 121.131 120.300 -0.038 0.000 2.578 214 Y HA 0.073 4.621 4.550 -0.003 0.000 0.297 214 Y C 2.049 177.881 175.900 -0.114 0.000 1.176 214 Y CA 0.169 58.059 58.100 -0.349 0.000 1.315 214 Y CB -0.555 37.493 38.460 -0.688 0.000 1.031 214 Y HN 0.217 nan 8.280 nan 0.000 0.524 215 L N -0.954 120.448 121.223 0.298 0.000 2.191 215 L HA -0.169 4.169 4.340 -0.003 0.000 0.212 215 L C 0.396 177.619 176.870 0.589 0.000 1.103 215 L CA 1.126 56.270 54.840 0.508 0.000 0.769 215 L CB -0.798 41.646 42.059 0.641 0.000 0.908 215 L HN 0.218 nan 8.230 nan 0.000 0.438 216 Y N 1.380 121.773 120.300 0.156 0.000 2.584 216 Y HA 0.161 4.710 4.550 -0.003 0.000 0.351 216 Y C 1.109 176.881 175.900 -0.213 0.000 1.030 216 Y CA -0.360 57.569 58.100 -0.286 0.000 1.332 216 Y CB -0.577 37.641 38.460 -0.404 0.000 1.148 216 Y HN 0.386 nan 8.280 nan 0.000 0.528 217 N N 3.301 121.639 118.700 -0.603 0.000 2.735 217 N HA -0.241 4.497 4.740 -0.003 0.000 0.248 217 N C -1.852 173.557 175.510 -0.169 0.000 1.083 217 N CA 1.197 53.937 53.050 -0.516 0.000 0.703 217 N CB -1.203 36.801 38.487 -0.806 0.000 1.005 217 N HN 0.696 nan 8.380 nan 0.000 0.550 218 L N -0.919 120.318 121.223 0.023 0.000 2.327 218 L HA 0.683 5.021 4.340 -0.003 0.000 0.258 218 L C -1.853 175.219 176.870 0.337 0.000 1.024 218 L CA -2.196 52.756 54.840 0.188 0.000 0.825 218 L CB 1.516 43.668 42.059 0.156 0.000 1.386 218 L HN -0.121 nan 8.230 nan 0.000 0.417 219 P HA 0.112 nan 4.420 nan 0.000 0.265 219 P C 0.571 178.134 177.300 0.438 0.000 1.187 219 P CA 0.895 64.189 63.100 0.324 0.000 0.766 219 P CB 0.567 32.388 31.700 0.201 0.000 0.820 220 G N 1.163 110.120 108.800 0.262 0.000 2.217 220 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.246 220 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.246 220 G C 1.119 176.188 174.900 0.282 0.000 0.990 220 G CA 0.772 45.981 45.100 0.182 0.000 0.627 220 G HN 0.697 nan 8.290 nan 0.000 0.522 221 H N 1.036 120.311 119.070 0.342 0.000 2.265 221 H HA 0.052 4.606 4.556 -0.003 0.000 0.293 221 H C 2.852 178.341 175.328 0.268 0.000 1.089 221 H CA 3.675 59.947 56.048 0.374 0.000 1.244 221 H CB -0.424 29.502 29.762 0.273 0.000 1.355 221 H HN 0.744 nan 8.280 nan 0.000 0.485 222 A N 0.397 123.348 122.820 0.218 0.000 1.940 222 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 222 A C 2.100 179.699 177.584 0.026 0.000 1.176 222 A CA 1.916 54.014 52.037 0.103 0.000 0.631 222 A CB -0.464 18.613 19.000 0.129 0.000 0.814 222 A HN 0.636 nan 8.150 nan 0.000 0.446 223 D N -0.778 119.628 120.400 0.009 0.000 2.097 223 D HA -0.115 4.523 4.640 -0.003 0.000 0.195 223 D C 1.600 177.869 176.300 -0.051 0.000 0.989 223 D CA 1.088 55.053 54.000 -0.059 0.000 0.827 223 D CB -0.462 40.247 40.800 -0.152 0.000 0.966 223 D HN 0.434 nan 8.370 nan 0.000 0.456 224 F N 0.980 120.945 119.950 0.025 0.000 2.134 224 F HA -0.140 4.385 4.527 -0.003 0.000 0.299 224 F C 2.364 178.117 175.800 -0.078 0.000 1.097 224 F CA 0.504 58.506 58.000 0.003 0.000 1.264 224 F CB -0.389 38.642 39.000 0.051 0.000 1.001 224 F HN -0.044 nan 8.300 nan 0.000 0.479 225 I N -0.167 120.423 120.570 0.034 0.000 2.286 225 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 225 I C 2.401 178.493 176.117 -0.041 0.000 1.104 225 I CA 1.165 62.419 61.300 -0.077 0.000 1.397 225 I CB -1.526 36.350 38.000 -0.206 0.000 1.072 225 I HN 0.275 nan 8.210 nan 0.000 0.417 226 Q N 1.028 120.817 119.800 -0.019 0.000 2.096 226 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 226 Q C 2.255 178.245 176.000 -0.018 0.000 0.982 226 Q CA 2.367 58.166 55.803 -0.007 0.000 0.850 226 Q CB 0.027 28.771 28.738 0.011 0.000 0.901 226 Q HN 0.472 nan 8.270 nan 0.000 0.422 227 A N 0.505 123.304 122.820 -0.036 0.000 1.929 227 A HA -0.003 4.315 4.320 -0.003 0.000 0.216 227 A C 2.272 179.718 177.584 -0.231 0.000 1.176 227 A CA 1.331 53.270 52.037 -0.163 0.000 0.628 227 A CB -0.826 18.054 19.000 -0.201 0.000 0.816 227 A HN 0.553 nan 8.150 nan 0.000 0.444 228 A N 0.403 123.158 122.820 -0.109 0.000 1.940 228 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 228 A C 1.789 179.327 177.584 -0.077 0.000 1.176 228 A CA 1.716 53.703 52.037 -0.083 0.000 0.631 228 A CB -0.563 18.421 19.000 -0.027 0.000 0.814 228 A HN 0.544 nan 8.150 nan 0.000 0.446 229 N N -0.727 117.937 118.700 -0.059 0.000 2.461 229 N HA 0.021 4.759 4.740 -0.003 0.000 0.188 229 N C 0.945 176.446 175.510 -0.016 0.000 1.134 229 N CA 0.860 53.889 53.050 -0.035 0.000 0.878 229 N CB 0.238 38.710 38.487 -0.025 0.000 0.972 229 N HN 0.513 nan 8.380 nan 0.000 0.456 230 S N -0.437 115.245 115.700 -0.031 0.000 4.302 230 S HA 0.193 4.661 4.470 -0.003 0.000 0.218 230 S C 1.108 175.713 174.600 0.009 0.000 1.068 230 S CA -0.542 57.681 58.200 0.038 0.000 1.744 230 S CB -0.519 62.758 63.200 0.129 0.000 0.931 230 S HN 0.061 nan 8.310 nan 0.000 0.734 231 F N 1.342 121.328 119.950 0.060 0.000 2.250 231 F HA 0.163 4.688 4.527 -0.003 0.000 0.301 231 F C 1.510 177.312 175.800 0.003 0.000 1.077 231 F CA 0.934 58.950 58.000 0.027 0.000 1.348 231 F CB -0.411 38.612 39.000 0.038 0.000 1.040 231 F HN 0.303 nan 8.300 nan 0.000 0.509 232 L N 0.943 121.637 121.223 -0.882 0.000 2.599 232 L HA 0.346 4.684 4.340 -0.003 0.000 0.230 232 L C 2.341 179.059 176.870 -0.253 0.000 1.141 232 L CA 0.751 55.218 54.840 -0.622 0.000 0.877 232 L CB -1.126 40.520 42.059 -0.689 0.000 1.009 232 L HN 0.257 nan 8.230 nan 0.000 0.447 233 A N -0.684 122.033 122.820 -0.171 0.000 1.927 233 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 233 A C 1.843 179.385 177.584 -0.071 0.000 1.185 233 A CA 2.240 54.226 52.037 -0.085 0.000 0.639 233 A CB -0.479 18.489 19.000 -0.052 0.000 0.820 233 A HN 0.520 nan 8.150 nan 0.000 0.451 234 D N -1.668 118.679 120.400 -0.088 0.000 2.340 234 D HA 0.069 4.707 4.640 -0.003 0.000 0.220 234 D C 1.237 177.425 176.300 -0.186 0.000 1.039 234 D CA 0.391 54.337 54.000 -0.090 0.000 0.866 234 D CB 0.080 40.835 40.800 -0.076 0.000 0.913 234 D HN 0.472 nan 8.370 nan 0.000 0.523 235 R N -0.490 119.873 120.500 -0.229 0.000 2.566 235 R HA 0.301 4.639 4.340 -0.003 0.000 0.388 235 R C 0.159 176.371 176.300 -0.147 0.000 0.989 235 R CA -0.177 55.669 56.100 -0.423 0.000 1.164 235 R CB 1.166 31.167 30.300 -0.498 0.000 1.459 235 R HN 0.039 nan 8.270 nan 0.000 0.553 236 M N 1.549 121.125 119.600 -0.041 0.000 2.404 236 M HA 0.443 4.921 4.480 -0.003 0.000 0.338 236 M C -1.369 174.961 176.300 0.050 0.000 1.150 236 M CA -0.576 54.740 55.300 0.026 0.000 1.016 236 M CB 1.362 33.989 32.600 0.044 0.000 1.672 236 M HN -0.057 nan 8.290 nan 0.000 0.448 237 L N 4.758 125.985 121.223 0.006 0.000 2.349 237 L HA 0.445 4.783 4.340 -0.003 0.000 0.278 237 L C -0.846 176.031 176.870 0.012 0.000 0.996 237 L CA -0.692 54.116 54.840 -0.054 0.000 0.825 237 L CB 1.550 43.376 42.059 -0.388 0.000 1.243 237 L HN 0.624 nan 8.230 nan 0.000 0.412 238 F N 2.756 122.652 119.950 -0.091 0.000 2.572 238 F HA 0.526 5.051 4.527 -0.004 0.000 0.370 238 F C 0.605 176.347 175.800 -0.098 0.000 1.103 238 F CA 0.247 58.111 58.000 -0.227 0.000 1.286 238 F CB 0.729 39.502 39.000 -0.379 0.000 1.105 238 F HN 0.397 nan 8.300 nan 0.000 0.583 239 G N 2.953 111.155 108.800 -0.996 0.000 2.755 239 G HA2 0.369 4.327 3.960 -0.003 0.000 0.297 239 G HA3 0.369 4.327 3.960 -0.003 0.000 0.297 239 G C -0.134 174.098 174.900 -1.113 0.000 1.441 239 G CA -0.193 44.426 45.100 -0.801 0.000 0.964 239 G HN 0.829 nan 8.290 nan 0.000 0.540 240 T N -1.558 112.416 114.554 -0.967 0.000 3.051 240 T HA 0.400 4.748 4.350 -0.003 0.000 0.255 240 T C 1.845 176.099 174.700 -0.743 0.000 1.085 240 T CA 1.336 62.742 62.100 -1.156 0.000 1.109 240 T CB 0.152 68.618 68.868 -0.669 0.000 0.921 240 T HN 2.470 nan 8.240 nan 0.000 0.488 241 A N 0.150 122.703 122.820 -0.444 0.000 2.899 241 A HA -0.220 4.098 4.320 -0.003 0.000 0.257 241 A C 0.315 177.737 177.584 -0.270 0.000 1.335 241 A CA 0.701 52.561 52.037 -0.294 0.000 0.924 241 A CB -3.043 15.800 19.000 -0.260 0.000 1.105 241 A HN 0.977 nan 8.150 nan 0.000 0.765 242 Y N 0.854 120.938 120.300 -0.359 0.000 2.895 242 Y HA 0.221 4.769 4.550 -0.004 0.000 0.334 242 Y C -0.760 174.970 175.900 -0.283 0.000 1.261 242 Y CA 0.226 58.146 58.100 -0.300 0.000 1.560 242 Y CB 0.707 39.018 38.460 -0.249 0.000 1.253 242 Y HN 0.274 nan 8.280 nan 0.000 0.582 243 P HA -0.092 nan 4.420 nan 0.000 0.249 243 P C 1.008 177.959 177.300 -0.582 0.000 1.229 243 P CA 0.745 63.166 63.100 -1.131 0.000 0.788 243 P CB 0.185 31.220 31.700 -1.108 0.000 1.072 244 M N -0.818 118.500 119.600 -0.471 0.000 2.159 244 M HA -0.044 4.434 4.480 -0.003 0.000 0.263 244 M C 0.980 177.099 176.300 -0.301 0.000 1.063 244 M CA 0.924 55.989 55.300 -0.390 0.000 1.110 244 M CB -1.230 31.099 32.600 -0.453 0.000 1.374 244 M HN 0.014 nan 8.290 nan 0.000 0.411 245 C N 1.233 120.330 119.300 -0.339 0.000 2.561 245 C HA 0.530 4.988 4.460 -0.003 0.000 0.319 245 C C -2.061 172.750 174.990 -0.300 0.000 1.198 245 C CA -1.357 57.407 59.018 -0.423 0.000 1.665 245 C CB 1.872 29.251 27.740 -0.603 0.000 2.258 245 C HN 0.217 nan 8.230 nan 0.000 0.493 246 P HA 0.108 nan 4.420 nan 0.000 0.268 246 P C 0.590 177.822 177.300 -0.114 0.000 1.204 246 P CA 0.335 63.358 63.100 -0.128 0.000 0.768 246 P CB 0.621 32.237 31.700 -0.140 0.000 0.842 247 L N 2.204 123.403 121.223 -0.040 0.000 2.012 247 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 247 L C 2.649 179.541 176.870 0.036 0.000 1.073 247 L CA 1.919 56.723 54.840 -0.060 0.000 0.748 247 L CB -0.662 41.281 42.059 -0.194 0.000 0.891 247 L HN 0.499 nan 8.230 nan 0.000 0.431 248 K N 0.444 120.858 120.400 0.023 0.000 1.984 248 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 248 K C 2.000 178.675 176.600 0.124 0.000 1.046 248 K CA 1.629 57.956 56.287 0.067 0.000 0.934 248 K CB 0.079 32.608 32.500 0.050 0.000 0.717 248 K HN 0.094 nan 8.250 nan 0.000 0.438 249 E N -0.394 119.867 120.200 0.102 0.000 2.106 249 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 249 E C 1.691 178.455 176.600 0.273 0.000 0.984 249 E CA 1.140 57.655 56.400 0.192 0.000 0.806 249 E CB -0.269 29.569 29.700 0.229 0.000 0.750 249 E HN 0.401 nan 8.360 nan 0.000 0.458 250 Y N 0.977 121.229 120.300 -0.079 0.000 2.163 250 Y HA -0.238 4.310 4.550 -0.003 0.000 0.288 250 Y C 2.202 178.390 175.900 0.480 0.000 1.136 250 Y CA 1.953 60.100 58.100 0.078 0.000 1.147 250 Y CB -0.260 38.044 38.460 -0.261 0.000 0.987 250 Y HN -0.015 nan 8.280 nan 0.000 0.509 251 T N 0.154 115.054 114.554 0.577 0.000 2.746 251 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 251 T C 1.562 176.476 174.700 0.356 0.000 1.039 251 T CA 1.787 64.210 62.100 0.539 0.000 1.142 251 T CB -0.277 68.799 68.868 0.347 0.000 0.866 251 T HN 0.427 nan 8.240 nan 0.000 0.444 252 E N -0.133 120.238 120.200 0.286 0.000 2.077 252 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 252 E C 1.848 178.602 176.600 0.256 0.000 0.989 252 E CA 1.176 57.709 56.400 0.221 0.000 0.800 252 E CB -0.185 29.630 29.700 0.193 0.000 0.746 252 E HN 0.641 nan 8.360 nan 0.000 0.452 253 W N 0.731 122.132 121.300 0.168 0.000 2.355 253 W HA -0.240 4.418 4.660 -0.004 0.000 0.309 253 W C 1.882 178.485 176.519 0.140 0.000 1.206 253 W CA 1.370 58.810 57.345 0.158 0.000 1.284 253 W CB -0.639 28.957 29.460 0.225 0.000 1.145 253 W HN 0.040 nan 8.180 nan 0.000 0.502 254 F N 0.877 120.698 119.950 -0.215 0.000 2.126 254 F HA -0.219 4.306 4.527 -0.003 0.000 0.299 254 F C 2.095 177.715 175.800 -0.301 0.000 1.096 254 F CA 2.145 59.876 58.000 -0.448 0.000 1.255 254 F CB -0.539 38.531 39.000 0.117 0.000 0.997 254 F HN -0.169 nan 8.300 nan 0.000 0.479 255 L N -0.282 120.962 121.223 0.035 0.000 2.456 255 L HA -0.139 4.199 4.340 -0.003 0.000 0.224 255 L C 2.230 179.024 176.870 -0.126 0.000 1.148 255 L CA 1.423 56.253 54.840 -0.016 0.000 0.825 255 L CB -0.856 41.227 42.059 0.041 0.000 0.937 255 L HN 0.312 nan 8.230 nan 0.000 0.450 256 T N -3.170 111.267 114.554 -0.194 0.000 3.100 256 T HA 0.145 4.493 4.350 -0.003 0.000 0.253 256 T C 0.762 175.307 174.700 -0.259 0.000 1.118 256 T CA -0.205 61.790 62.100 -0.175 0.000 1.058 256 T CB -0.206 68.598 68.868 -0.107 0.000 0.953 256 T HN 0.041 nan 8.240 nan 0.000 0.515 257 L N 2.645 123.604 121.223 -0.440 0.000 2.461 257 L HA 0.296 4.634 4.340 -0.003 0.000 0.272 257 L C -1.696 175.011 176.870 -0.272 0.000 1.197 257 L CA -2.042 52.537 54.840 -0.435 0.000 0.836 257 L CB 0.256 41.880 42.059 -0.724 0.000 1.105 257 L HN 0.032 nan 8.230 nan 0.000 0.477 258 P HA 0.196 nan 4.420 nan 0.000 0.230 258 P C -0.627 176.601 177.300 -0.120 0.000 1.791 258 P CA 0.286 63.318 63.100 -0.115 0.000 1.020 258 P CB -0.391 31.270 31.700 -0.064 0.000 1.977 259 I N 2.276 122.756 120.570 -0.151 0.000 2.378 259 I HA 0.237 4.405 4.170 -0.003 0.000 0.291 259 I C 1.072 177.142 176.117 -0.079 0.000 0.992 259 I CA -1.264 59.963 61.300 -0.121 0.000 1.154 259 I CB 1.595 39.500 38.000 -0.159 0.000 1.315 259 I HN 0.055 nan 8.210 nan 0.000 0.448 260 K N 6.185 126.554 120.400 -0.052 0.000 2.485 260 K HA 0.136 4.454 4.320 -0.003 0.000 0.277 260 K C -2.211 174.372 176.600 -0.028 0.000 0.990 260 K CA -0.878 55.389 56.287 -0.034 0.000 0.994 260 K CB 0.332 32.818 32.500 -0.023 0.000 0.906 260 K HN 0.207 nan 8.250 nan 0.000 0.488 261 P HA -0.241 nan 4.420 nan 0.000 0.218 261 P C 0.662 177.957 177.300 -0.008 0.000 1.148 261 P CA 1.542 64.635 63.100 -0.012 0.000 0.822 261 P CB -0.002 31.695 31.700 -0.006 0.000 0.784 262 D N -0.299 120.096 120.400 -0.009 0.000 2.149 262 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 262 D C 1.787 178.072 176.300 -0.025 0.000 0.972 262 D CA 1.406 55.399 54.000 -0.012 0.000 0.835 262 D CB -0.980 39.816 40.800 -0.007 0.000 0.966 262 D HN 0.101 nan 8.370 nan 0.000 0.476 263 A N 0.574 123.381 122.820 -0.022 0.000 1.969 263 A HA -0.047 4.271 4.320 -0.003 0.000 0.218 263 A C 2.292 179.869 177.584 -0.012 0.000 1.169 263 A CA 1.809 53.832 52.037 -0.024 0.000 0.635 263 A CB -0.642 18.343 19.000 -0.025 0.000 0.810 263 A HN 0.249 nan 8.150 nan 0.000 0.445 264 M N 0.292 119.888 119.600 -0.006 0.000 2.117 264 M HA -0.141 4.337 4.480 -0.003 0.000 0.262 264 M C 1.733 178.035 176.300 0.003 0.000 1.065 264 M CA 2.023 57.339 55.300 0.027 0.000 1.114 264 M CB -0.469 32.138 32.600 0.012 0.000 1.361 264 M HN 0.515 nan 8.290 nan 0.000 0.408 265 E N -0.367 119.804 120.200 -0.048 0.000 2.072 265 E HA -0.210 4.138 4.350 -0.003 0.000 0.191 265 E C 2.029 178.372 176.600 -0.428 0.000 0.985 265 E CA 1.304 57.600 56.400 -0.173 0.000 0.801 265 E CB -0.168 29.489 29.700 -0.071 0.000 0.750 265 E HN 0.572 nan 8.360 nan 0.000 0.452 266 K N 0.616 120.884 120.400 -0.219 0.000 2.026 266 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 266 K C 2.164 178.702 176.600 -0.103 0.000 1.048 266 K CA 1.154 57.339 56.287 -0.170 0.000 0.929 266 K CB -0.107 32.348 32.500 -0.075 0.000 0.713 266 K HN 0.094 nan 8.250 nan 0.000 0.439 267 I N 0.949 121.507 120.570 -0.020 0.000 2.286 267 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 267 I C 2.085 178.259 176.117 0.095 0.000 1.104 267 I CA 1.021 62.370 61.300 0.081 0.000 1.397 267 I CB -0.134 37.979 38.000 0.189 0.000 1.072 267 I HN 0.109 nan 8.210 nan 0.000 0.417 268 L N 0.129 121.373 121.223 0.033 0.000 2.093 268 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 268 L C 2.313 179.229 176.870 0.076 0.000 1.085 268 L CA 1.466 56.283 54.840 -0.039 0.000 0.755 268 L CB -0.546 41.478 42.059 -0.058 0.000 0.904 268 L HN 0.555 nan 8.230 nan 0.000 0.435 269 H N -4.254 114.836 119.070 0.033 0.000 3.049 269 H HA 0.131 4.685 4.556 -0.003 0.000 0.212 269 H C 1.892 177.256 175.328 0.059 0.000 0.894 269 H CA 0.686 56.763 56.048 0.049 0.000 0.968 269 H CB -0.219 29.557 29.762 0.024 0.000 1.271 269 H HN 0.045 nan 8.280 nan 0.000 0.531 270 G N 1.985 110.597 108.800 -0.313 0.000 2.422 270 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 270 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 270 G C 1.352 176.259 174.900 0.012 0.000 1.146 270 G CA 1.013 46.052 45.100 -0.102 0.000 0.769 270 G HN 0.340 nan 8.290 nan 0.000 0.547 271 N N 1.282 119.993 118.700 0.018 0.000 2.135 271 N HA -0.025 4.713 4.740 -0.003 0.000 0.186 271 N C 2.538 178.090 175.510 0.071 0.000 1.027 271 N CA 1.238 54.345 53.050 0.095 0.000 0.849 271 N CB -0.675 37.895 38.487 0.137 0.000 1.002 271 N HN 0.287 nan 8.380 nan 0.000 0.425 272 A N 1.349 124.206 122.820 0.062 0.000 1.908 272 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 272 A C 2.151 179.787 177.584 0.087 0.000 1.181 272 A CA 1.718 53.827 52.037 0.121 0.000 0.627 272 A CB -0.643 18.524 19.000 0.278 0.000 0.818 272 A HN 0.450 nan 8.150 nan 0.000 0.445 273 E N -0.446 119.805 120.200 0.085 0.000 2.051 273 E HA -0.253 4.095 4.350 -0.003 0.000 0.192 273 E C 2.305 178.932 176.600 0.046 0.000 0.991 273 E CA 1.303 57.742 56.400 0.065 0.000 0.799 273 E CB -0.165 29.603 29.700 0.113 0.000 0.748 273 E HN 0.605 nan 8.360 nan 0.000 0.449 274 R N 0.429 120.962 120.500 0.055 0.000 2.073 274 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 274 R C 2.672 178.988 176.300 0.027 0.000 1.134 274 R CA 1.394 57.526 56.100 0.052 0.000 0.952 274 R CB -0.374 29.973 30.300 0.079 0.000 0.850 274 R HN 0.314 nan 8.270 nan 0.000 0.433 275 L N 0.784 122.000 121.223 -0.013 0.000 2.046 275 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 275 L C 2.142 178.996 176.870 -0.026 0.000 1.077 275 L CA 1.298 56.087 54.840 -0.085 0.000 0.747 275 L CB -0.125 41.762 42.059 -0.288 0.000 0.896 275 L HN 0.288 nan 8.230 nan 0.000 0.432 276 L N -0.515 120.701 121.223 -0.013 0.000 2.093 276 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 276 L C 2.724 179.592 176.870 -0.003 0.000 1.085 276 L CA 1.043 55.858 54.840 -0.041 0.000 0.755 276 L CB -0.686 41.257 42.059 -0.193 0.000 0.904 276 L HN 0.316 nan 8.230 nan 0.000 0.435 277 A N -0.820 122.007 122.820 0.012 0.000 1.968 277 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 277 A C 2.214 179.814 177.584 0.026 0.000 1.169 277 A CA 1.056 53.110 52.037 0.029 0.000 0.638 277 A CB -0.287 18.735 19.000 0.036 0.000 0.812 277 A HN 0.433 nan 8.150 nan 0.000 0.446 278 Q N -0.275 119.537 119.800 0.019 0.000 2.230 278 Q HA 0.125 4.463 4.340 -0.003 0.000 0.202 278 Q C 1.009 177.018 176.000 0.014 0.000 0.963 278 Q CA 0.383 56.197 55.803 0.018 0.000 0.866 278 Q CB -0.330 28.420 28.738 0.020 0.000 0.931 278 Q HN 0.619 nan 8.270 nan 0.000 0.452 279 A N 1.125 123.953 122.820 0.013 0.000 2.526 279 A HA 0.375 4.693 4.320 -0.003 0.000 0.267 279 A C 0.664 178.259 177.584 0.019 0.000 1.095 279 A CA 0.909 52.956 52.037 0.016 0.000 0.775 279 A CB -0.679 18.334 19.000 0.022 0.000 1.036 279 A HN 0.403 nan 8.150 nan 0.000 0.510 280 G N 2.915 111.720 108.800 0.009 0.000 3.002 280 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.224 280 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.224 280 G C -0.312 174.586 174.900 -0.004 0.000 1.013 280 G CA -0.593 44.510 45.100 0.005 0.000 1.200 280 G HN 0.800 nan 8.290 nan 0.000 0.589 281 R N 0.000 120.487 120.500 -0.021 0.000 2.786 281 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 281 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 281 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535