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 2eb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIDP DATA SEQUENCE XXQRPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 F N 1.869 121.836 119.950 0.029 0.000 2.403 2 F HA 0.419 4.945 4.527 -0.002 0.000 0.320 2 F C 0.912 176.546 175.800 -0.277 0.000 1.176 2 F CA -0.366 57.543 58.000 -0.152 0.000 1.206 2 F CB 0.152 38.987 39.000 -0.275 0.000 1.235 2 F HN 0.669 nan 8.300 nan 0.000 0.565 3 D N 0.115 120.509 120.400 -0.010 0.000 2.357 3 D HA 0.060 4.698 4.640 -0.003 0.000 0.242 3 D C 0.832 177.018 176.300 -0.190 0.000 1.153 3 D CA -0.489 53.482 54.000 -0.048 0.000 0.918 3 D CB 0.538 41.355 40.800 0.028 0.000 1.181 3 D HN 0.593 nan 8.370 nan 0.000 0.435 4 K N -0.008 120.382 120.400 -0.016 0.000 2.113 4 K HA -0.318 4.001 4.320 -0.003 0.000 0.208 4 K C 1.849 178.487 176.600 0.063 0.000 1.047 4 K CA 1.420 57.756 56.287 0.082 0.000 0.928 4 K CB -0.295 32.288 32.500 0.138 0.000 0.716 4 K HN 0.609 nan 8.250 nan 0.000 0.446 5 H N -0.183 118.869 119.070 -0.029 0.000 2.387 5 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 5 H C 1.575 176.877 175.328 -0.044 0.000 1.090 5 H CA 2.330 58.366 56.048 -0.019 0.000 1.332 5 H CB -0.156 29.595 29.762 -0.018 0.000 1.386 5 H HN 0.143 nan 8.280 nan 0.000 0.516 6 T N -0.548 113.915 114.554 -0.153 0.000 2.777 6 T HA -0.128 4.221 4.350 -0.003 0.000 0.266 6 T C 1.538 176.122 174.700 -0.193 0.000 1.040 6 T CA 1.613 63.570 62.100 -0.239 0.000 1.141 6 T CB -0.389 68.324 68.868 -0.258 0.000 0.868 6 T HN 0.634 nan 8.240 nan 0.000 0.444 7 H N 0.604 119.646 119.070 -0.046 0.000 2.352 7 H HA -0.069 4.486 4.556 -0.003 0.000 0.299 7 H C 2.591 177.879 175.328 -0.067 0.000 1.097 7 H CA 1.422 57.449 56.048 -0.035 0.000 1.311 7 H CB -0.180 29.599 29.762 0.030 0.000 1.377 7 H HN 0.229 nan 8.280 nan 0.000 0.504 8 T N 0.962 115.542 114.554 0.043 0.000 2.746 8 T HA -0.104 4.244 4.350 -0.003 0.000 0.267 8 T C 2.121 176.766 174.700 -0.092 0.000 1.039 8 T CA 0.894 62.988 62.100 -0.010 0.000 1.142 8 T CB -0.164 68.700 68.868 -0.008 0.000 0.866 8 T HN 0.220 nan 8.240 nan 0.000 0.444 9 L N 0.117 121.226 121.223 -0.190 0.000 2.109 9 L HA 0.028 4.367 4.340 -0.003 0.000 0.207 9 L C 2.405 179.193 176.870 -0.137 0.000 1.086 9 L CA 1.047 55.773 54.840 -0.190 0.000 0.760 9 L CB -0.549 41.347 42.059 -0.272 0.000 0.910 9 L HN 0.279 nan 8.230 nan 0.000 0.437 10 I N 0.089 120.577 120.570 -0.136 0.000 2.226 10 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 10 I C 2.845 178.846 176.117 -0.194 0.000 1.100 10 I CA 1.163 62.380 61.300 -0.138 0.000 1.374 10 I CB -0.486 37.416 38.000 -0.164 0.000 1.057 10 I HN 0.171 nan 8.210 nan 0.000 0.413 11 A N 0.283 123.004 122.820 -0.164 0.000 1.908 11 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 11 A C 2.273 179.638 177.584 -0.366 0.000 1.181 11 A CA 1.793 53.684 52.037 -0.243 0.000 0.627 11 A CB -0.693 18.296 19.000 -0.018 0.000 0.818 11 A HN 0.489 nan 8.150 nan 0.000 0.445 12 Q N -0.932 118.751 119.800 -0.194 0.000 2.124 12 Q HA -0.158 4.181 4.340 -0.003 0.000 0.202 12 Q C 2.350 178.232 176.000 -0.197 0.000 0.977 12 Q CA 1.528 57.240 55.803 -0.151 0.000 0.850 12 Q CB -0.140 28.548 28.738 -0.082 0.000 0.901 12 Q HN 0.643 nan 8.270 nan 0.000 0.429 13 R N 0.092 120.466 120.500 -0.210 0.000 2.090 13 R HA -0.057 4.282 4.340 -0.003 0.000 0.228 13 R C 2.254 178.384 176.300 -0.283 0.000 1.110 13 R CA 0.873 56.860 56.100 -0.188 0.000 0.973 13 R CB -0.188 30.034 30.300 -0.130 0.000 0.869 13 R HN 0.215 nan 8.270 nan 0.000 0.440 14 L N 0.346 121.277 121.223 -0.487 0.000 2.046 14 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 14 L C 2.053 178.458 176.870 -0.776 0.000 1.077 14 L CA 1.397 55.780 54.840 -0.761 0.000 0.747 14 L CB -0.411 40.888 42.059 -1.267 0.000 0.896 14 L HN 0.165 nan 8.230 nan 0.000 0.432 15 D N -0.405 119.545 120.400 -0.751 0.000 2.097 15 D HA -0.276 4.362 4.640 -0.003 0.000 0.195 15 D C 2.243 178.542 176.300 -0.000 0.000 0.989 15 D CA 1.301 55.234 54.000 -0.112 0.000 0.827 15 D CB 0.087 40.920 40.800 0.056 0.000 0.966 15 D HN 0.245 nan 8.370 nan 0.000 0.456 16 Q N -0.468 119.285 119.800 -0.079 0.000 2.119 16 Q HA -0.145 4.194 4.340 -0.003 0.000 0.201 16 Q C 2.037 178.017 176.000 -0.034 0.000 0.972 16 Q CA 1.454 57.235 55.803 -0.037 0.000 0.847 16 Q CB -0.207 28.501 28.738 -0.049 0.000 0.903 16 Q HN 0.319 nan 8.270 nan 0.000 0.433 17 A N 0.960 123.734 122.820 -0.078 0.000 1.908 17 A HA -0.269 4.050 4.320 -0.003 0.000 0.218 17 A C 1.914 179.498 177.584 -0.000 0.000 1.181 17 A CA 1.749 53.749 52.037 -0.062 0.000 0.627 17 A CB -0.734 18.198 19.000 -0.113 0.000 0.818 17 A HN 0.652 nan 8.150 nan 0.000 0.445 18 E N -0.140 120.095 120.200 0.059 0.000 2.047 18 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 18 E C 1.996 178.645 176.600 0.082 0.000 0.987 18 E CA 1.379 57.866 56.400 0.144 0.000 0.799 18 E CB -0.118 29.788 29.700 0.343 0.000 0.752 18 E HN 0.596 nan 8.360 nan 0.000 0.449 19 K N -0.265 120.179 120.400 0.074 0.000 2.097 19 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 19 K C 2.130 178.737 176.600 0.012 0.000 1.049 19 K CA 1.064 57.375 56.287 0.039 0.000 0.933 19 K CB 0.051 32.577 32.500 0.044 0.000 0.717 19 K HN 0.140 nan 8.250 nan 0.000 0.442 20 Q N 0.376 120.182 119.800 0.009 0.000 2.425 20 Q HA 0.046 4.384 4.340 -0.003 0.000 0.204 20 Q C -0.211 175.789 176.000 0.001 0.000 0.933 20 Q CA 0.269 56.072 55.803 0.001 0.000 0.939 20 Q CB 0.388 29.124 28.738 -0.003 0.000 1.044 20 Q HN 0.136 nan 8.270 nan 0.000 0.513 21 R N 0.999 121.502 120.500 0.005 0.000 3.416 21 R HA -0.150 4.189 4.340 -0.003 0.000 0.263 21 R C -0.603 175.698 176.300 0.002 0.000 1.053 21 R CA 0.583 56.689 56.100 0.011 0.000 0.705 21 R CB -1.786 28.520 30.300 0.009 0.000 1.124 21 R HN 0.073 nan 8.270 nan 0.000 0.444 22 E N 0.830 121.021 120.200 -0.016 0.000 2.244 22 E HA 0.168 4.517 4.350 -0.003 0.000 0.260 22 E C -0.365 176.181 176.600 -0.090 0.000 0.884 22 E CA -0.691 55.688 56.400 -0.034 0.000 0.777 22 E CB 1.357 31.047 29.700 -0.016 0.000 1.197 22 E HN 0.226 nan 8.360 nan 0.000 0.416 23 Q N 2.102 121.792 119.800 -0.183 0.000 2.392 23 Q HA 0.265 4.603 4.340 -0.003 0.000 0.262 23 Q C 0.689 176.485 176.000 -0.340 0.000 1.003 23 Q CA 0.122 55.714 55.803 -0.351 0.000 0.888 23 Q CB 0.932 29.268 28.738 -0.670 0.000 1.260 23 Q HN 0.520 nan 8.270 nan 0.000 0.435 24 I N -1.978 118.456 120.570 -0.227 0.000 2.918 24 I HA 0.489 4.658 4.170 -0.003 0.000 0.316 24 I C 0.119 176.244 176.117 0.012 0.000 1.001 24 I CA -1.183 60.067 61.300 -0.083 0.000 1.142 24 I CB 1.117 39.080 38.000 -0.062 0.000 1.356 24 I HN 0.473 nan 8.210 nan 0.000 0.524 25 R N 2.339 122.910 120.500 0.119 0.000 2.679 25 R HA 0.325 4.663 4.340 -0.003 0.000 0.268 25 R C -0.044 176.312 176.300 0.093 0.000 1.044 25 R CA 0.018 56.211 56.100 0.155 0.000 1.105 25 R CB 0.649 31.002 30.300 0.089 0.000 0.989 25 R HN 0.906 nan 8.270 nan 0.000 0.447 26 A N 5.056 127.938 122.820 0.104 0.000 2.573 26 A HA -0.041 4.277 4.320 -0.003 0.000 0.250 26 A C 1.458 179.101 177.584 0.099 0.000 1.049 26 A CA 0.141 52.232 52.037 0.090 0.000 0.767 26 A CB -0.199 18.857 19.000 0.094 0.000 0.965 26 A HN 0.921 nan 8.150 nan 0.000 0.514 27 I N 2.772 123.407 120.570 0.109 0.000 2.248 27 I HA -0.321 3.848 4.170 -0.003 0.000 0.248 27 I C 2.652 178.900 176.117 0.219 0.000 1.107 27 I CA 2.048 63.453 61.300 0.174 0.000 1.373 27 I CB -0.250 37.822 38.000 0.119 0.000 1.055 27 I HN 0.857 nan 8.210 nan 0.000 0.418 28 S N 0.770 116.569 115.700 0.166 0.000 2.442 28 S HA -0.073 4.396 4.470 -0.003 0.000 0.236 28 S C 1.851 176.512 174.600 0.101 0.000 1.007 28 S CA 0.820 59.104 58.200 0.140 0.000 0.965 28 S CB -0.591 62.718 63.200 0.183 0.000 0.773 28 S HN 0.453 nan 8.310 nan 0.000 0.504 29 L N 0.721 121.995 121.223 0.085 0.000 2.162 29 L HA 0.098 4.436 4.340 -0.003 0.000 0.205 29 L C 2.123 178.986 176.870 -0.011 0.000 1.086 29 L CA 0.924 55.787 54.840 0.038 0.000 0.778 29 L CB -0.406 41.673 42.059 0.033 0.000 0.928 29 L HN 0.178 nan 8.230 nan 0.000 0.446 30 D N -0.632 119.756 120.400 -0.020 0.000 2.194 30 D HA -0.085 4.553 4.640 -0.003 0.000 0.204 30 D C 0.036 176.091 176.300 -0.409 0.000 0.964 30 D CA 1.263 55.142 54.000 -0.202 0.000 0.846 30 D CB 0.177 40.853 40.800 -0.206 0.000 0.962 30 D HN 0.229 nan 8.370 nan 0.000 0.490 31 Y N -0.633 119.649 120.300 -0.031 0.000 2.837 31 Y HA 0.273 4.821 4.550 -0.002 0.000 0.356 31 Y C -1.740 174.181 175.900 0.036 0.000 1.035 31 Y CA -1.907 56.183 58.100 -0.016 0.000 1.165 31 Y CB 1.779 40.242 38.460 0.005 0.000 1.147 31 Y HN -0.094 nan 8.280 nan 0.000 0.628 32 P HA -0.141 nan 4.420 nan 0.000 0.221 32 P C 0.631 177.946 177.300 0.026 0.000 1.145 32 P CA 1.454 64.580 63.100 0.044 0.000 0.795 32 P CB 0.477 32.188 31.700 0.018 0.000 0.775 33 E N -0.893 119.373 120.200 0.109 0.000 2.496 33 E HA 0.148 4.497 4.350 -0.003 0.000 0.200 33 E C 0.680 177.261 176.600 -0.030 0.000 1.016 33 E CA -0.705 55.723 56.400 0.047 0.000 0.962 33 E CB -0.488 29.267 29.700 0.090 0.000 1.071 33 E HN 0.342 nan 8.360 nan 0.000 0.457 34 I N 2.642 123.200 120.570 -0.019 0.000 2.775 34 I HA -0.093 4.076 4.170 -0.003 0.000 0.290 34 I C 0.592 176.378 176.117 -0.552 0.000 1.203 34 I CA 0.515 61.674 61.300 -0.235 0.000 1.433 34 I CB 0.606 38.568 38.000 -0.063 0.000 1.354 34 I HN 0.009 nan 8.210 nan 0.000 0.579 35 T N 4.907 119.232 114.554 -0.383 0.000 2.936 35 T HA 0.347 4.695 4.350 -0.003 0.000 0.282 35 T C 1.434 176.225 174.700 0.152 0.000 1.003 35 T CA -0.912 61.107 62.100 -0.136 0.000 1.005 35 T CB 1.444 70.257 68.868 -0.091 0.000 1.097 35 T HN 0.447 nan 8.240 nan 0.000 0.532 36 I N 0.615 121.412 120.570 0.378 0.000 2.264 36 I HA -0.114 4.055 4.170 -0.003 0.000 0.248 36 I C 2.478 178.749 176.117 0.258 0.000 1.111 36 I CA 1.420 62.923 61.300 0.338 0.000 1.382 36 I CB -1.138 37.034 38.000 0.288 0.000 1.060 36 I HN 0.724 nan 8.210 nan 0.000 0.418 37 E N 0.646 120.958 120.200 0.187 0.000 2.106 37 E HA -0.177 4.172 4.350 -0.003 0.000 0.192 37 E C 1.768 178.396 176.600 0.046 0.000 0.984 37 E CA 0.841 57.338 56.400 0.162 0.000 0.806 37 E CB -0.236 29.534 29.700 0.117 0.000 0.750 37 E HN 0.485 nan 8.360 nan 0.000 0.458 38 D N 0.862 121.238 120.400 -0.039 0.000 2.097 38 D HA -0.130 4.508 4.640 -0.003 0.000 0.195 38 D C 1.878 178.102 176.300 -0.128 0.000 0.989 38 D CA 1.479 55.407 54.000 -0.119 0.000 0.827 38 D CB -0.127 40.554 40.800 -0.198 0.000 0.966 38 D HN 0.126 nan 8.370 nan 0.000 0.456 39 A N 0.391 123.188 122.820 -0.037 0.000 1.883 39 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 39 A C 2.088 179.546 177.584 -0.210 0.000 1.186 39 A CA 1.323 53.304 52.037 -0.094 0.000 0.624 39 A CB -1.140 17.819 19.000 -0.069 0.000 0.822 39 A HN 0.245 nan 8.150 nan 0.000 0.444 40 Y N -0.232 120.014 120.300 -0.089 0.000 2.293 40 Y HA -0.004 4.545 4.550 -0.002 0.000 0.291 40 Y C 2.843 178.638 175.900 -0.175 0.000 1.137 40 Y CA 0.642 58.655 58.100 -0.145 0.000 1.202 40 Y CB -0.480 37.896 38.460 -0.140 0.000 0.990 40 Y HN 0.339 nan 8.280 nan 0.000 0.537 41 A N -0.614 122.133 122.820 -0.121 0.000 1.930 41 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 41 A C 2.388 179.826 177.584 -0.245 0.000 1.175 41 A CA 1.730 53.587 52.037 -0.300 0.000 0.627 41 A CB -1.106 17.436 19.000 -0.763 0.000 0.815 41 A HN 0.228 nan 8.150 nan 0.000 0.443 42 V N 0.129 119.915 119.914 -0.214 0.000 2.295 42 V HA -0.329 3.790 4.120 -0.003 0.000 0.246 42 V C 2.743 178.871 176.094 0.056 0.000 1.049 42 V CA 2.347 64.623 62.300 -0.041 0.000 1.024 42 V CB -0.819 30.988 31.823 -0.027 0.000 0.648 42 V HN 0.792 nan 8.190 nan 0.000 0.447 43 Q N -0.021 119.804 119.800 0.042 0.000 2.061 43 Q HA -0.258 4.081 4.340 -0.003 0.000 0.204 43 Q C 2.495 178.570 176.000 0.125 0.000 0.984 43 Q CA 1.931 57.807 55.803 0.122 0.000 0.846 43 Q CB -0.112 28.654 28.738 0.046 0.000 0.902 43 Q HN 0.544 nan 8.270 nan 0.000 0.421 44 R N -0.115 120.423 120.500 0.063 0.000 2.091 44 R HA -0.134 4.204 4.340 -0.003 0.000 0.238 44 R C 2.271 178.616 176.300 0.074 0.000 1.136 44 R CA 1.375 57.501 56.100 0.043 0.000 0.959 44 R CB -0.109 30.177 30.300 -0.023 0.000 0.856 44 R HN 0.326 nan 8.270 nan 0.000 0.437 45 E N -0.281 119.974 120.200 0.092 0.000 2.072 45 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 45 E C 1.599 178.320 176.600 0.201 0.000 0.985 45 E CA 0.792 57.266 56.400 0.123 0.000 0.801 45 E CB -0.228 29.541 29.700 0.115 0.000 0.750 45 E HN 0.381 nan 8.360 nan 0.000 0.452 46 W N 1.600 122.901 121.300 0.001 0.000 2.355 46 W HA -0.158 4.500 4.660 -0.002 0.000 0.309 46 W C 2.090 178.613 176.519 0.007 0.000 1.206 46 W CA 0.997 58.343 57.345 0.002 0.000 1.284 46 W CB -0.691 28.767 29.460 -0.003 0.000 1.145 46 W HN -0.177 nan 8.180 nan 0.000 0.502 47 V N 1.174 121.122 119.914 0.056 0.000 2.332 47 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 47 V C 2.647 178.731 176.094 -0.017 0.000 1.055 47 V CA 2.343 64.596 62.300 -0.079 0.000 1.038 47 V CB -1.032 30.764 31.823 -0.046 0.000 0.651 47 V HN 0.148 nan 8.190 nan 0.000 0.450 48 R N -0.506 120.018 120.500 0.041 0.000 2.083 48 R HA -0.191 4.147 4.340 -0.003 0.000 0.237 48 R C 2.291 178.624 176.300 0.055 0.000 1.137 48 R CA 1.757 57.884 56.100 0.045 0.000 0.951 48 R CB -0.346 29.989 30.300 0.060 0.000 0.851 48 R HN 0.363 nan 8.270 nan 0.000 0.434 49 L N 1.277 122.560 121.223 0.100 0.000 2.012 49 L HA -0.201 4.138 4.340 -0.003 0.000 0.210 49 L C 2.308 179.227 176.870 0.081 0.000 1.073 49 L CA 1.903 56.813 54.840 0.117 0.000 0.748 49 L CB -0.363 41.823 42.059 0.212 0.000 0.891 49 L HN 0.120 nan 8.230 nan 0.000 0.431 50 K N -0.769 119.656 120.400 0.042 0.000 2.097 50 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 50 K C 2.102 178.685 176.600 -0.029 0.000 1.050 50 K CA 1.226 57.499 56.287 -0.024 0.000 0.938 50 K CB -0.196 32.203 32.500 -0.169 0.000 0.718 50 K HN 0.276 nan 8.250 nan 0.000 0.442 51 I N 0.912 121.465 120.570 -0.029 0.000 2.353 51 I HA -0.214 3.955 4.170 -0.003 0.000 0.248 51 I C 2.421 178.535 176.117 -0.005 0.000 1.119 51 I CA 0.752 62.038 61.300 -0.023 0.000 1.417 51 I CB -0.288 37.697 38.000 -0.024 0.000 1.078 51 I HN 0.116 nan 8.210 nan 0.000 0.421 52 A N 0.365 123.191 122.820 0.010 0.000 1.972 52 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 52 A C 2.099 179.692 177.584 0.015 0.000 1.169 52 A CA 1.514 53.561 52.037 0.017 0.000 0.635 52 A CB -0.504 18.515 19.000 0.030 0.000 0.810 52 A HN 0.458 nan 8.150 nan 0.000 0.446 53 E N -1.876 118.334 120.200 0.016 0.000 2.482 53 E HA 0.204 4.552 4.350 -0.003 0.000 0.196 53 E C 1.110 177.711 176.600 0.001 0.000 1.047 53 E CA 0.361 56.770 56.400 0.014 0.000 0.869 53 E CB -0.015 29.700 29.700 0.025 0.000 0.836 53 E HN 0.744 nan 8.360 nan 0.000 0.520 54 G N 1.391 110.186 108.800 -0.007 0.000 2.227 54 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.168 54 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.168 54 G C 0.150 175.034 174.900 -0.027 0.000 1.006 54 G CA -0.605 44.486 45.100 -0.015 0.000 0.684 54 G HN 0.039 nan 8.290 nan 0.000 0.489 55 R N 0.336 120.817 120.500 -0.033 0.000 2.577 55 R HA 0.632 4.971 4.340 -0.003 0.000 0.269 55 R C -0.364 175.907 176.300 -0.047 0.000 1.084 55 R CA 0.322 56.395 56.100 -0.046 0.000 1.163 55 R CB 0.699 30.962 30.300 -0.060 0.000 1.100 55 R HN 0.125 nan 8.270 nan 0.000 0.547 56 T N 1.797 116.318 114.554 -0.055 0.000 2.861 56 T HA 0.229 4.577 4.350 -0.003 0.000 0.287 56 T C -0.899 173.762 174.700 -0.064 0.000 1.003 56 T CA -0.740 61.325 62.100 -0.057 0.000 0.977 56 T CB 1.423 70.253 68.868 -0.063 0.000 0.996 56 T HN 0.224 nan 8.240 nan 0.000 0.448 57 L N 3.688 124.871 121.223 -0.066 0.000 2.410 57 L HA 0.324 4.662 4.340 -0.003 0.000 0.273 57 L C 0.912 177.731 176.870 -0.085 0.000 1.144 57 L CA 0.621 55.411 54.840 -0.084 0.000 0.863 57 L CB 0.243 42.249 42.059 -0.089 0.000 1.140 57 L HN 0.461 nan 8.230 nan 0.000 0.463 58 K N 3.583 123.938 120.400 -0.075 0.000 2.380 58 K HA 0.501 4.820 4.320 -0.003 0.000 0.198 58 K C 0.441 177.023 176.600 -0.031 0.000 1.070 58 K CA 0.555 56.786 56.287 -0.093 0.000 1.040 58 K CB 1.052 33.421 32.500 -0.219 0.000 0.903 58 K HN 0.861 nan 8.250 nan 0.000 0.549 59 G N -0.126 108.639 108.800 -0.058 0.000 2.367 59 G HA2 0.198 4.156 3.960 -0.003 0.000 0.272 59 G HA3 0.198 4.156 3.960 -0.003 0.000 0.272 59 G C -1.787 172.959 174.900 -0.257 0.000 1.271 59 G CA -0.841 44.239 45.100 -0.034 0.000 0.893 59 G HN 0.179 nan 8.290 nan 0.000 0.485 60 H N -0.680 118.460 119.070 0.117 0.000 2.985 60 H HA 0.699 5.254 4.556 -0.003 0.000 0.360 60 H C -0.356 175.053 175.328 0.134 0.000 1.221 60 H CA -0.623 55.497 56.048 0.119 0.000 1.121 60 H CB 2.224 32.043 29.762 0.094 0.000 1.854 60 H HN 0.738 nan 8.280 nan 0.000 0.551 61 K N 0.507 121.079 120.400 0.287 0.000 2.385 61 K HA 0.677 4.995 4.320 -0.003 0.000 0.248 61 K C -1.666 175.102 176.600 0.279 0.000 0.955 61 K CA -0.656 55.766 56.287 0.224 0.000 0.816 61 K CB 1.486 34.066 32.500 0.133 0.000 1.250 61 K HN 0.383 nan 8.250 nan 0.000 0.434 62 I N 1.653 122.361 120.570 0.229 0.000 2.378 62 I HA 0.611 4.779 4.170 -0.003 0.000 0.291 62 I C 0.306 176.492 176.117 0.115 0.000 0.992 62 I CA -0.032 61.407 61.300 0.231 0.000 1.154 62 I CB 1.950 40.060 38.000 0.185 0.000 1.315 62 I HN 0.891 nan 8.210 nan 0.000 0.448 63 G N 4.524 113.379 108.800 0.092 0.000 3.042 63 G HA2 0.655 4.614 3.960 -0.003 0.000 0.278 63 G HA3 0.655 4.614 3.960 -0.003 0.000 0.278 63 G C -0.028 174.854 174.900 -0.029 0.000 1.371 63 G CA -0.985 44.132 45.100 0.028 0.000 1.009 63 G HN 0.627 nan 8.290 nan 0.000 0.523 64 L N -0.593 120.609 121.223 -0.035 0.000 3.839 64 L HA -0.282 4.056 4.340 -0.003 0.000 0.416 64 L C 2.302 179.120 176.870 -0.087 0.000 1.195 64 L CA 0.660 55.467 54.840 -0.057 0.000 0.946 64 L CB -2.220 39.805 42.059 -0.057 0.000 1.891 64 L HN 0.825 nan 8.230 nan 0.000 0.963 65 T N -6.545 107.958 114.554 -0.084 0.000 2.857 65 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 65 T C 1.725 176.378 174.700 -0.078 0.000 1.048 65 T CA 1.291 63.326 62.100 -0.107 0.000 1.139 65 T CB 0.023 68.844 68.868 -0.079 0.000 0.874 65 T HN 0.376 nan 8.240 nan 0.000 0.455 66 S N 1.783 117.454 115.700 -0.048 0.000 2.355 66 S HA 0.003 4.471 4.470 -0.003 0.000 0.222 66 S C 2.082 176.656 174.600 -0.044 0.000 1.031 66 S CA 1.106 59.284 58.200 -0.037 0.000 0.993 66 S CB -0.247 62.940 63.200 -0.022 0.000 0.859 66 S HN 0.568 nan 8.310 nan 0.000 0.453 67 K N 1.518 121.889 120.400 -0.048 0.000 2.148 67 K HA 0.082 4.400 4.320 -0.003 0.000 0.204 67 K C 2.274 178.841 176.600 -0.055 0.000 1.050 67 K CA 1.004 57.263 56.287 -0.046 0.000 0.942 67 K CB -0.275 32.198 32.500 -0.046 0.000 0.724 67 K HN 0.315 nan 8.250 nan 0.000 0.446 68 A N 0.958 123.733 122.820 -0.075 0.000 1.933 68 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 68 A C 2.073 179.613 177.584 -0.073 0.000 1.175 68 A CA 1.552 53.537 52.037 -0.087 0.000 0.628 68 A CB -0.390 18.525 19.000 -0.143 0.000 0.814 68 A HN 0.182 nan 8.150 nan 0.000 0.444 69 M N -0.805 118.754 119.600 -0.070 0.000 2.193 69 M HA -0.013 4.465 4.480 -0.003 0.000 0.265 69 M C 0.764 177.040 176.300 -0.040 0.000 1.071 69 M CA 0.448 55.715 55.300 -0.056 0.000 1.140 69 M CB -0.236 32.330 32.600 -0.056 0.000 1.369 69 M HN 0.336 nan 8.290 nan 0.000 0.423 70 Q N 0.399 120.178 119.800 -0.036 0.000 2.304 70 Q HA 0.014 4.352 4.340 -0.003 0.000 0.301 70 Q C 1.060 177.047 176.000 -0.022 0.000 1.063 70 Q CA 0.013 55.800 55.803 -0.027 0.000 0.947 70 Q CB 0.747 29.470 28.738 -0.025 0.000 1.201 70 Q HN 0.405 nan 8.270 nan 0.000 0.389 71 A N 2.032 124.842 122.820 -0.017 0.000 1.968 71 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 71 A C 1.967 179.545 177.584 -0.010 0.000 1.169 71 A CA 1.566 53.595 52.037 -0.013 0.000 0.638 71 A CB -0.295 18.699 19.000 -0.009 0.000 0.812 71 A HN 0.794 nan 8.150 nan 0.000 0.446 72 S N -1.072 114.622 115.700 -0.011 0.000 2.561 72 S HA 0.116 4.585 4.470 -0.003 0.000 0.225 72 S C 0.890 175.484 174.600 -0.010 0.000 0.977 72 S CA 0.569 58.764 58.200 -0.009 0.000 0.926 72 S CB -0.393 62.802 63.200 -0.008 0.000 0.769 72 S HN 0.409 nan 8.310 nan 0.000 0.533 73 S N 0.326 116.017 115.700 -0.015 0.000 2.525 73 S HA 0.348 4.816 4.470 -0.003 0.000 0.290 73 S C 0.654 175.243 174.600 -0.017 0.000 1.152 73 S CA -0.695 57.494 58.200 -0.018 0.000 1.072 73 S CB 1.344 64.528 63.200 -0.026 0.000 1.027 73 S HN 0.456 nan 8.310 nan 0.000 0.500 74 Q N 2.334 122.124 119.800 -0.016 0.000 2.435 74 Q HA 0.117 4.455 4.340 -0.003 0.000 0.207 74 Q C 0.086 176.072 176.000 -0.023 0.000 0.956 74 Q CA 0.288 56.083 55.803 -0.013 0.000 0.917 74 Q CB -0.013 28.722 28.738 -0.005 0.000 0.997 74 Q HN 0.635 nan 8.270 nan 0.000 0.497 75 I N 1.823 122.371 120.570 -0.037 0.000 2.741 75 I HA -0.119 4.050 4.170 -0.003 0.000 0.288 75 I C 1.544 177.641 176.117 -0.034 0.000 1.192 75 I CA 0.743 62.015 61.300 -0.048 0.000 1.426 75 I CB 0.691 38.656 38.000 -0.059 0.000 1.367 75 I HN 0.152 nan 8.210 nan 0.000 0.563 76 S N 4.918 120.606 115.700 -0.021 0.000 2.456 76 S HA 0.082 4.550 4.470 -0.003 0.000 0.224 76 S C 0.398 174.992 174.600 -0.009 0.000 1.035 76 S CA -0.174 58.024 58.200 -0.004 0.000 0.940 76 S CB 0.225 63.438 63.200 0.022 0.000 0.799 76 S HN 0.792 nan 8.310 nan 0.000 0.508 77 E N 0.230 120.425 120.200 -0.008 0.000 2.449 77 E HA 0.643 4.991 4.350 -0.003 0.000 0.278 77 E C -3.408 173.118 176.600 -0.124 0.000 0.992 77 E CA -2.569 53.799 56.400 -0.054 0.000 0.807 77 E CB 0.633 30.399 29.700 0.111 0.000 1.350 77 E HN -0.031 nan 8.360 nan 0.000 0.462 78 P HA 0.116 nan 4.420 nan 0.000 0.274 78 P C -1.000 176.270 177.300 -0.049 0.000 1.260 78 P CA -0.074 62.785 63.100 -0.402 0.000 0.793 78 P CB 0.332 31.515 31.700 -0.862 0.000 1.048 79 D N -1.060 119.396 120.400 0.094 0.000 2.506 79 D HA 0.442 5.080 4.640 -0.003 0.000 0.254 79 D C -0.976 175.637 176.300 0.521 0.000 1.089 79 D CA -0.635 53.573 54.000 0.347 0.000 1.050 79 D CB 0.552 41.422 40.800 0.117 0.000 1.221 79 D HN 0.509 nan 8.370 nan 0.000 0.589 80 Y N -3.653 116.945 120.300 0.497 0.000 2.625 80 Y HA 0.766 5.315 4.550 -0.002 0.000 0.338 80 Y C -0.530 175.569 175.900 0.332 0.000 1.123 80 Y CA -1.231 57.102 58.100 0.388 0.000 1.046 80 Y CB 1.581 40.256 38.460 0.358 0.000 1.299 80 Y HN 0.689 nan 8.280 nan 0.000 0.464 81 G N -0.033 109.042 108.800 0.459 0.000 2.682 81 G HA2 0.683 4.641 3.960 -0.003 0.000 0.290 81 G HA3 0.683 4.641 3.960 -0.003 0.000 0.290 81 G C -1.986 173.103 174.900 0.314 0.000 1.425 81 G CA -0.725 44.556 45.100 0.301 0.000 0.807 81 G HN 1.095 nan 8.290 nan 0.000 0.482 82 A N -0.017 122.889 122.820 0.143 0.000 2.292 82 A HA 0.759 5.077 4.320 -0.003 0.000 0.319 82 A C -0.289 177.246 177.584 -0.083 0.000 1.206 82 A CA -0.476 51.542 52.037 -0.031 0.000 0.835 82 A CB 0.571 19.533 19.000 -0.064 0.000 1.164 82 A HN 0.613 nan 8.150 nan 0.000 0.505 83 L N 3.328 124.489 121.223 -0.104 0.000 2.275 83 L HA 0.451 4.790 4.340 -0.003 0.000 0.288 83 L C -0.527 176.366 176.870 0.039 0.000 1.046 83 L CA -0.182 54.652 54.840 -0.010 0.000 0.805 83 L CB 0.915 43.027 42.059 0.089 0.000 1.193 83 L HN 0.593 nan 8.230 nan 0.000 0.426 84 L N 1.981 123.229 121.223 0.042 0.000 2.334 84 L HA 0.331 4.669 4.340 -0.003 0.000 0.270 84 L C 1.124 178.079 176.870 0.143 0.000 1.018 84 L CA -0.822 54.036 54.840 0.029 0.000 0.811 84 L CB 1.502 43.522 42.059 -0.066 0.000 1.271 84 L HN 0.630 nan 8.230 nan 0.000 0.443 85 D N 0.527 120.951 120.400 0.040 0.000 2.158 85 D HA -0.274 4.364 4.640 -0.003 0.000 0.197 85 D C 1.021 177.347 176.300 0.043 0.000 0.995 85 D CA 1.776 55.778 54.000 0.004 0.000 0.846 85 D CB -0.347 40.397 40.800 -0.094 0.000 0.941 85 D HN 0.751 nan 8.370 nan 0.000 0.456 86 D N 0.039 120.427 120.400 -0.019 0.000 2.363 86 D HA -0.112 4.527 4.640 -0.003 0.000 0.226 86 D C 1.843 178.060 176.300 -0.139 0.000 1.020 86 D CA 0.126 54.069 54.000 -0.095 0.000 0.892 86 D CB -0.458 40.291 40.800 -0.086 0.000 0.900 86 D HN 0.334 nan 8.370 nan 0.000 0.531 87 M N -0.759 118.813 119.600 -0.048 0.000 2.506 87 M HA 0.133 4.612 4.480 -0.003 0.000 0.260 87 M C -0.016 176.118 176.300 -0.277 0.000 1.104 87 M CA 0.269 55.501 55.300 -0.115 0.000 1.112 87 M CB 0.075 32.583 32.600 -0.153 0.000 1.401 87 M HN -0.170 nan 8.290 nan 0.000 0.473 88 F N 0.157 119.909 119.950 -0.331 0.000 2.410 88 F HA 0.344 4.870 4.527 -0.003 0.000 0.348 88 F C -0.277 175.186 175.800 -0.561 0.000 1.106 88 F CA -0.397 57.426 58.000 -0.296 0.000 1.163 88 F CB 0.487 39.354 39.000 -0.221 0.000 1.129 88 F HN -0.181 nan 8.300 nan 0.000 0.516 89 F N 0.847 120.773 119.950 -0.041 0.000 2.546 89 F HA 0.404 4.929 4.527 -0.003 0.000 0.320 89 F C 0.135 175.873 175.800 -0.103 0.000 1.076 89 F CA -1.053 56.876 58.000 -0.119 0.000 0.928 89 F CB 1.111 40.055 39.000 -0.094 0.000 1.189 89 F HN 0.420 nan 8.300 nan 0.000 0.465 90 H N -0.135 119.052 119.070 0.195 0.000 2.690 90 H HA 0.078 4.632 4.556 -0.003 0.000 0.365 90 H C -0.410 174.969 175.328 0.084 0.000 1.142 90 H CA -0.445 55.668 56.048 0.108 0.000 1.417 90 H CB 0.516 30.318 29.762 0.066 0.000 1.446 90 H HN 0.465 nan 8.280 nan 0.000 0.599 91 D N 0.643 121.154 120.400 0.184 0.000 2.525 91 D HA 0.018 4.656 4.640 -0.003 0.000 0.235 91 D C 1.050 177.397 176.300 0.079 0.000 1.137 91 D CA 1.577 55.629 54.000 0.088 0.000 0.868 91 D CB 0.179 41.007 40.800 0.047 0.000 1.180 91 D HN 0.830 nan 8.370 nan 0.000 0.465 92 G N 2.297 111.124 108.800 0.045 0.000 2.160 92 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.251 92 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.251 92 G C 0.296 175.220 174.900 0.040 0.000 1.008 92 G CA 0.456 45.580 45.100 0.040 0.000 0.724 92 G HN 0.556 nan 8.290 nan 0.000 0.514 93 S N 0.241 115.962 115.700 0.035 0.000 2.601 93 S HA 0.477 4.946 4.470 -0.003 0.000 0.271 93 S C 0.000 174.562 174.600 -0.064 0.000 1.305 93 S CA -0.557 57.662 58.200 0.031 0.000 1.022 93 S CB 1.097 64.353 63.200 0.093 0.000 0.940 93 S HN 0.298 nan 8.310 nan 0.000 0.525 94 D N 2.021 122.395 120.400 -0.043 0.000 2.312 94 D HA 0.278 4.917 4.640 -0.003 0.000 0.252 94 D C -0.292 175.897 176.300 -0.185 0.000 1.150 94 D CA -0.110 53.832 54.000 -0.096 0.000 0.870 94 D CB 0.467 41.254 40.800 -0.023 0.000 1.153 94 D HN 0.186 nan 8.370 nan 0.000 0.457 95 I N 4.462 124.791 120.570 -0.401 0.000 2.336 95 I HA 0.209 4.377 4.170 -0.003 0.000 0.292 95 I C -2.201 173.794 176.117 -0.204 0.000 0.991 95 I CA -2.787 58.173 61.300 -0.566 0.000 1.227 95 I CB 1.124 38.391 38.000 -1.222 0.000 1.366 95 I HN -0.009 nan 8.210 nan 0.000 0.466 96 P HA 0.144 nan 4.420 nan 0.000 0.274 96 P C 0.624 178.043 177.300 0.198 0.000 1.291 96 P CA -0.047 63.098 63.100 0.075 0.000 0.815 96 P CB 0.436 32.165 31.700 0.048 0.000 0.897 97 T N 1.067 115.779 114.554 0.263 0.000 2.833 97 T HA -0.121 4.227 4.350 -0.003 0.000 0.269 97 T C 1.040 175.885 174.700 0.243 0.000 1.054 97 T CA 1.386 63.717 62.100 0.384 0.000 1.135 97 T CB -0.459 68.594 68.868 0.308 0.000 0.869 97 T HN 0.358 nan 8.240 nan 0.000 0.466 98 D N 0.825 121.295 120.400 0.117 0.000 2.309 98 D HA -0.050 4.588 4.640 -0.003 0.000 0.212 98 D C 2.040 178.318 176.300 -0.037 0.000 0.968 98 D CA 0.545 54.573 54.000 0.046 0.000 0.882 98 D CB -0.256 40.561 40.800 0.027 0.000 0.918 98 D HN 0.347 nan 8.370 nan 0.000 0.503 99 R N -0.684 119.719 120.500 -0.161 0.000 2.236 99 R HA -0.012 4.327 4.340 -0.003 0.000 0.208 99 R C -0.081 175.854 176.300 -0.608 0.000 1.036 99 R CA 0.415 56.240 56.100 -0.458 0.000 1.001 99 R CB 0.164 30.036 30.300 -0.715 0.000 0.896 99 R HN -0.004 nan 8.270 nan 0.000 0.464 100 F N -1.523 118.475 119.950 0.081 0.000 2.613 100 F HA 0.375 4.900 4.527 -0.003 0.000 0.342 100 F C 1.080 176.908 175.800 0.046 0.000 1.066 100 F CA -1.048 56.994 58.000 0.071 0.000 1.002 100 F CB 1.086 40.136 39.000 0.084 0.000 1.319 100 F HN -0.326 nan 8.300 nan 0.000 0.495 101 I N -0.137 120.581 120.570 0.247 0.000 3.196 101 I HA 0.080 4.248 4.170 -0.003 0.000 0.248 101 I C 0.129 176.299 176.117 0.088 0.000 1.105 101 I CA 0.279 61.652 61.300 0.122 0.000 1.482 101 I CB 0.341 38.389 38.000 0.079 0.000 1.400 101 I HN 0.316 nan 8.210 nan 0.000 0.464 102 V N -0.498 119.457 119.914 0.069 0.000 2.468 102 V HA 0.433 4.552 4.120 -0.003 0.000 0.256 102 V C -2.779 173.299 176.094 -0.026 0.000 0.998 102 V CA -1.584 60.727 62.300 0.018 0.000 1.114 102 V CB -0.340 31.491 31.823 0.013 0.000 1.378 102 V HN 0.024 nan 8.190 nan 0.000 0.573 103 P HA 0.456 nan 4.420 nan 0.000 0.275 103 P C -0.559 176.604 177.300 -0.228 0.000 1.227 103 P CA 0.127 63.121 63.100 -0.178 0.000 0.781 103 P CB 1.181 32.723 31.700 -0.264 0.000 0.906 104 R N 1.895 122.259 120.500 -0.228 0.000 2.725 104 R HA 0.585 4.924 4.340 -0.003 0.000 0.277 104 R C -0.451 175.693 176.300 -0.260 0.000 0.987 104 R CA -1.068 54.903 56.100 -0.215 0.000 0.901 104 R CB 1.929 32.154 30.300 -0.126 0.000 1.207 104 R HN 0.411 nan 8.270 nan 0.000 0.463 105 I N 2.186 122.572 120.570 -0.306 0.000 2.353 105 I HA 0.303 4.471 4.170 -0.003 0.000 0.293 105 I C 0.188 176.188 176.117 -0.196 0.000 0.992 105 I CA -0.154 60.944 61.300 -0.338 0.000 1.268 105 I CB 1.581 39.189 38.000 -0.653 0.000 1.387 105 I HN 0.567 nan 8.210 nan 0.000 0.478 106 E N 4.266 124.360 120.200 -0.176 0.000 2.277 106 E HA 0.557 4.905 4.350 -0.003 0.000 0.266 106 E C -1.310 175.187 176.600 -0.172 0.000 0.901 106 E CA -0.820 55.489 56.400 -0.152 0.000 0.782 106 E CB 3.153 32.780 29.700 -0.122 0.000 1.228 106 E HN 0.223 nan 8.360 nan 0.000 0.424 107 V N 2.775 122.535 119.914 -0.257 0.000 2.357 107 V HA 0.314 4.433 4.120 -0.003 0.000 0.284 107 V C -0.268 175.499 176.094 -0.545 0.000 1.018 107 V CA -0.349 61.718 62.300 -0.389 0.000 0.841 107 V CB 1.084 32.542 31.823 -0.609 0.000 0.991 107 V HN 0.628 nan 8.190 nan 0.000 0.437 108 E N 4.416 124.497 120.200 -0.198 0.000 2.450 108 E HA 0.688 5.037 4.350 -0.003 0.000 0.272 108 E C -1.477 175.277 176.600 0.257 0.000 0.967 108 E CA -1.055 55.348 56.400 0.006 0.000 0.818 108 E CB 2.922 32.655 29.700 0.054 0.000 1.401 108 E HN 0.354 nan 8.360 nan 0.000 0.450 109 L N 0.902 122.329 121.223 0.341 0.000 2.346 109 L HA 0.691 5.029 4.340 -0.003 0.000 0.276 109 L C -0.670 176.288 176.870 0.148 0.000 1.006 109 L CA -0.832 54.129 54.840 0.201 0.000 0.817 109 L CB 1.826 44.006 42.059 0.201 0.000 1.272 109 L HN 0.593 nan 8.230 nan 0.000 0.421 110 A N 2.743 125.564 122.820 0.002 0.000 2.325 110 A HA 0.802 5.120 4.320 -0.003 0.000 0.333 110 A C -1.252 176.276 177.584 -0.094 0.000 1.155 110 A CA -0.317 51.768 52.037 0.079 0.000 0.814 110 A CB 0.663 19.711 19.000 0.080 0.000 1.206 110 A HN 0.522 nan 8.150 nan 0.000 0.482 111 F N 1.659 121.648 119.950 0.066 0.000 2.402 111 F HA 0.430 4.955 4.527 -0.003 0.000 0.355 111 F C 0.009 175.844 175.800 0.058 0.000 1.123 111 F CA -0.567 57.460 58.000 0.044 0.000 1.021 111 F CB 2.148 41.163 39.000 0.025 0.000 1.160 111 F HN 0.252 nan 8.300 nan 0.000 0.451 112 V N 5.613 125.622 119.914 0.159 0.000 2.364 112 V HA 0.250 4.368 4.120 -0.003 0.000 0.272 112 V C 0.167 176.338 176.094 0.129 0.000 1.036 112 V CA -0.667 61.714 62.300 0.136 0.000 0.880 112 V CB 0.929 32.827 31.823 0.124 0.000 0.991 112 V HN 0.538 nan 8.190 nan 0.000 0.460 113 L N 4.178 125.467 121.223 0.111 0.000 2.331 113 L HA 0.428 4.766 4.340 -0.003 0.000 0.278 113 L C 1.349 178.255 176.870 0.061 0.000 1.106 113 L CA -0.118 54.772 54.840 0.084 0.000 0.824 113 L CB 1.146 43.249 42.059 0.073 0.000 1.142 113 L HN 0.738 nan 8.230 nan 0.000 0.443 114 A N 3.705 126.553 122.820 0.046 0.000 2.044 114 A HA 0.138 4.457 4.320 -0.003 0.000 0.213 114 A C 0.754 178.354 177.584 0.027 0.000 1.169 114 A CA 0.705 52.762 52.037 0.034 0.000 0.724 114 A CB 0.200 19.212 19.000 0.018 0.000 0.840 114 A HN 0.717 nan 8.150 nan 0.000 0.463 115 K N -0.068 120.348 120.400 0.027 0.000 2.443 115 K HA 0.459 4.778 4.320 -0.003 0.000 0.251 115 K C -3.058 173.554 176.600 0.020 0.000 0.972 115 K CA -2.368 53.932 56.287 0.021 0.000 0.833 115 K CB 2.152 34.663 32.500 0.019 0.000 1.317 115 K HN -0.036 nan 8.250 nan 0.000 0.441 116 P HA 0.166 nan 4.420 nan 0.000 0.274 116 P C -0.979 176.321 177.300 -0.000 0.000 1.231 116 P CA -0.229 62.876 63.100 0.008 0.000 0.790 116 P CB 0.694 32.396 31.700 0.003 0.000 0.951 117 L N 2.141 123.356 121.223 -0.013 0.000 2.349 117 L HA 0.543 4.881 4.340 -0.003 0.000 0.278 117 L C 0.609 177.448 176.870 -0.051 0.000 0.996 117 L CA -0.503 54.319 54.840 -0.029 0.000 0.825 117 L CB 1.969 44.005 42.059 -0.038 0.000 1.243 117 L HN 0.348 nan 8.230 nan 0.000 0.412 118 R N 1.578 122.048 120.500 -0.050 0.000 2.621 118 R HA 0.677 5.015 4.340 -0.003 0.000 0.292 118 R C -0.064 176.192 176.300 -0.072 0.000 0.969 118 R CA -0.463 55.598 56.100 -0.065 0.000 0.887 118 R CB 2.031 32.303 30.300 -0.047 0.000 1.180 118 R HN 0.723 nan 8.270 nan 0.000 0.450 119 G N 3.066 111.806 108.800 -0.100 0.000 2.535 119 G HA2 0.378 4.337 3.960 -0.003 0.000 0.282 119 G HA3 0.378 4.337 3.960 -0.003 0.000 0.282 119 G C -2.191 172.658 174.900 -0.085 0.000 1.350 119 G CA -0.914 44.125 45.100 -0.103 0.000 1.039 119 G HN 0.488 nan 8.290 nan 0.000 0.509 120 P HA 0.154 nan 4.420 nan 0.000 0.289 120 P C -0.456 176.806 177.300 -0.062 0.000 1.299 120 P CA -0.375 62.672 63.100 -0.088 0.000 0.766 120 P CB 0.496 32.147 31.700 -0.082 0.000 1.226 121 N N -4.618 114.050 118.700 -0.053 0.000 2.782 121 N HA -0.146 4.593 4.740 -0.003 0.000 0.251 121 N C -0.014 175.484 175.510 -0.020 0.000 1.101 121 N CA 0.414 53.447 53.050 -0.028 0.000 0.764 121 N CB -2.577 35.899 38.487 -0.018 0.000 1.122 121 N HN 0.476 nan 8.380 nan 0.000 0.561 122 C N 1.970 121.246 119.300 -0.040 0.000 2.632 122 C HA 0.470 4.928 4.460 -0.003 0.000 0.415 122 C C 1.452 176.425 174.990 -0.028 0.000 1.332 122 C CA 0.615 59.612 59.018 -0.034 0.000 1.874 122 C CB -0.576 27.127 27.740 -0.062 0.000 2.596 122 C HN 0.525 nan 8.230 nan 0.000 0.590 123 T N 3.460 118.006 114.554 -0.013 0.000 2.927 123 T HA 0.361 4.709 4.350 -0.003 0.000 0.286 123 T C 0.830 175.435 174.700 -0.159 0.000 1.040 123 T CA -0.722 61.345 62.100 -0.055 0.000 1.010 123 T CB 1.063 69.971 68.868 0.067 0.000 1.177 123 T HN 0.658 nan 8.240 nan 0.000 0.546 124 L N 0.123 121.118 121.223 -0.380 0.000 2.081 124 L HA -0.001 4.338 4.340 -0.003 0.000 0.212 124 L C 1.940 178.579 176.870 -0.386 0.000 1.080 124 L CA 1.999 56.544 54.840 -0.492 0.000 0.754 124 L CB -1.007 40.561 42.059 -0.819 0.000 0.893 124 L HN 0.750 nan 8.230 nan 0.000 0.433 125 F N -0.328 119.603 119.950 -0.033 0.000 2.186 125 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 125 F C 2.337 178.166 175.800 0.048 0.000 1.090 125 F CA 1.115 59.105 58.000 -0.016 0.000 1.307 125 F CB -1.086 37.882 39.000 -0.053 0.000 1.019 125 F HN 0.136 nan 8.300 nan 0.000 0.489 126 D N 0.468 120.963 120.400 0.159 0.000 2.117 126 D HA -0.128 4.510 4.640 -0.003 0.000 0.197 126 D C 2.564 178.910 176.300 0.076 0.000 0.987 126 D CA 1.282 55.340 54.000 0.097 0.000 0.829 126 D CB -0.571 40.258 40.800 0.048 0.000 0.961 126 D HN 0.140 nan 8.370 nan 0.000 0.460 127 V N 0.684 120.625 119.914 0.044 0.000 2.295 127 V HA -0.275 3.843 4.120 -0.003 0.000 0.246 127 V C 2.194 178.339 176.094 0.086 0.000 1.049 127 V CA 1.434 63.740 62.300 0.010 0.000 1.024 127 V CB -0.737 31.024 31.823 -0.104 0.000 0.648 127 V HN 0.125 nan 8.190 nan 0.000 0.447 128 Y N 1.125 121.433 120.300 0.013 0.000 2.165 128 Y HA -0.195 4.353 4.550 -0.003 0.000 0.286 128 Y C 2.608 178.547 175.900 0.064 0.000 1.155 128 Y CA 1.800 59.942 58.100 0.071 0.000 1.164 128 Y CB -0.549 37.959 38.460 0.081 0.000 0.978 128 Y HN 0.307 nan 8.280 nan 0.000 0.513 129 N N -0.490 118.335 118.700 0.208 0.000 2.166 129 N HA -0.130 4.609 4.740 -0.003 0.000 0.186 129 N C 1.778 177.330 175.510 0.071 0.000 1.019 129 N CA 1.362 54.486 53.050 0.122 0.000 0.856 129 N CB -0.449 38.100 38.487 0.105 0.000 0.993 129 N HN 0.370 nan 8.380 nan 0.000 0.426 130 A N -0.297 122.561 122.820 0.063 0.000 2.195 130 A HA 0.119 4.437 4.320 -0.003 0.000 0.210 130 A C 0.808 178.416 177.584 0.040 0.000 1.165 130 A CA 0.222 52.284 52.037 0.041 0.000 0.806 130 A CB -0.091 18.929 19.000 0.034 0.000 0.847 130 A HN 0.092 nan 8.150 nan 0.000 0.482 131 T N 0.787 115.366 114.554 0.042 0.000 2.794 131 T HA 0.188 4.536 4.350 -0.003 0.000 0.296 131 T C 0.534 175.214 174.700 -0.033 0.000 0.949 131 T CA -0.063 62.066 62.100 0.048 0.000 1.101 131 T CB 1.297 70.226 68.868 0.103 0.000 0.905 131 T HN 0.261 nan 8.240 nan 0.000 0.516 132 D N 1.747 122.128 120.400 -0.031 0.000 2.144 132 D HA 0.052 4.691 4.640 -0.003 0.000 0.207 132 D C -0.350 175.699 176.300 -0.418 0.000 0.970 132 D CA 1.226 55.137 54.000 -0.148 0.000 0.853 132 D CB 0.312 41.134 40.800 0.037 0.000 1.007 132 D HN 0.560 nan 8.370 nan 0.000 0.469 133 Y N -1.251 119.030 120.300 -0.030 0.000 2.562 133 Y HA 0.454 5.002 4.550 -0.002 0.000 0.345 133 Y C -0.530 175.276 175.900 -0.156 0.000 1.045 133 Y CA -1.062 56.992 58.100 -0.075 0.000 1.028 133 Y CB 2.148 40.572 38.460 -0.060 0.000 1.297 133 Y HN -0.406 nan 8.280 nan 0.000 0.463 134 V N 3.996 123.871 119.914 -0.066 0.000 2.513 134 V HA 0.582 4.701 4.120 -0.003 0.000 0.299 134 V C -0.920 175.075 176.094 -0.165 0.000 1.035 134 V CA -0.682 61.431 62.300 -0.313 0.000 0.889 134 V CB 1.810 33.337 31.823 -0.493 0.000 0.988 134 V HN 0.584 nan 8.190 nan 0.000 0.440 135 I N 6.146 126.598 120.570 -0.197 0.000 2.722 135 I HA 0.624 4.793 4.170 -0.003 0.000 0.295 135 I C -2.724 173.268 176.117 -0.208 0.000 1.161 135 I CA -2.154 59.051 61.300 -0.158 0.000 1.032 135 I CB 3.058 40.998 38.000 -0.101 0.000 1.244 135 I HN 0.426 nan 8.210 nan 0.000 0.421 136 P HA 0.346 nan 4.420 nan 0.000 0.267 136 P C -1.560 175.585 177.300 -0.257 0.000 1.200 136 P CA -0.106 62.665 63.100 -0.548 0.000 0.772 136 P CB 0.563 31.536 31.700 -1.211 0.000 0.855 137 A N 3.147 125.900 122.820 -0.111 0.000 2.459 137 A HA 0.609 4.927 4.320 -0.003 0.000 0.296 137 A C -1.170 176.431 177.584 0.028 0.000 1.039 137 A CA -0.631 51.396 52.037 -0.017 0.000 0.698 137 A CB 0.875 19.884 19.000 0.015 0.000 1.261 137 A HN 0.392 nan 8.150 nan 0.000 0.405 138 L N 1.312 122.535 121.223 -0.000 0.000 2.343 138 L HA 0.554 4.893 4.340 -0.003 0.000 0.275 138 L C 0.347 177.163 176.870 -0.089 0.000 1.056 138 L CA -0.492 54.324 54.840 -0.040 0.000 0.804 138 L CB 1.555 43.580 42.059 -0.058 0.000 1.203 138 L HN 0.750 nan 8.230 nan 0.000 0.440 139 E N 2.047 122.181 120.200 -0.111 0.000 2.179 139 E HA 0.390 4.739 4.350 -0.003 0.000 0.275 139 E C -1.205 175.293 176.600 -0.171 0.000 0.945 139 E CA -0.729 55.591 56.400 -0.133 0.000 0.792 139 E CB 2.684 32.323 29.700 -0.102 0.000 1.125 139 E HN 0.391 nan 8.360 nan 0.000 0.397 140 L N 6.331 127.437 121.223 -0.195 0.000 2.255 140 L HA 0.443 4.782 4.340 -0.003 0.000 0.289 140 L C -0.493 176.250 176.870 -0.212 0.000 1.046 140 L CA -0.406 54.280 54.840 -0.256 0.000 0.816 140 L CB 0.218 42.057 42.059 -0.366 0.000 1.197 140 L HN 0.498 nan 8.230 nan 0.000 0.427 141 I N 1.224 121.687 120.570 -0.178 0.000 2.707 141 I HA 0.705 4.873 4.170 -0.003 0.000 0.309 141 I C -0.914 175.147 176.117 -0.093 0.000 1.001 141 I CA -0.579 60.657 61.300 -0.108 0.000 1.129 141 I CB 1.898 39.853 38.000 -0.074 0.000 1.308 141 I HN 0.431 nan 8.210 nan 0.000 0.466 142 D N 2.057 122.446 120.400 -0.019 0.000 2.626 142 D HA 0.769 5.407 4.640 -0.003 0.000 0.278 142 D C -1.788 174.543 176.300 0.052 0.000 1.211 142 D CA -0.467 53.549 54.000 0.027 0.000 0.903 142 D CB 2.559 43.426 40.800 0.112 0.000 1.408 142 D HN 0.931 nan 8.370 nan 0.000 0.454 143 A N 1.131 123.986 122.820 0.057 0.000 2.385 143 A HA 0.566 4.884 4.320 -0.003 0.000 0.290 143 A C -0.052 177.552 177.584 0.033 0.000 1.094 143 A CA -0.441 51.623 52.037 0.044 0.000 0.729 143 A CB 1.352 20.364 19.000 0.021 0.000 1.194 143 A HN 0.383 nan 8.150 nan 0.000 0.442 144 R N 0.378 120.899 120.500 0.036 0.000 2.280 144 R HA 0.183 4.522 4.340 -0.003 0.000 0.195 144 R C -0.149 176.098 176.300 -0.089 0.000 0.935 144 R CA 0.647 56.738 56.100 -0.015 0.000 1.033 144 R CB -0.112 30.185 30.300 -0.005 0.000 0.964 144 R HN 0.691 nan 8.270 nan 0.000 0.489 145 C N 0.179 119.443 119.300 -0.061 0.000 2.358 145 C HA 0.359 4.818 4.460 -0.003 0.000 0.342 145 C C 0.124 175.081 174.990 -0.055 0.000 1.234 145 C CA -1.177 57.802 59.018 -0.065 0.000 1.969 145 C CB 0.583 28.324 27.740 0.002 0.000 2.346 145 C HN 0.486 nan 8.230 nan 0.000 0.525 146 H N 1.633 120.712 119.070 0.014 0.000 3.001 146 H HA -0.033 4.521 4.556 -0.003 0.000 0.334 146 H C 1.214 176.552 175.328 0.016 0.000 1.034 146 H CA 0.711 56.767 56.048 0.014 0.000 1.420 146 H CB 0.609 30.377 29.762 0.010 0.000 1.405 146 H HN 0.635 nan 8.280 nan 0.000 0.593 147 N N 2.247 121.036 118.700 0.148 0.000 2.250 147 N HA -0.027 4.712 4.740 -0.003 0.000 0.181 147 N C -0.467 175.085 175.510 0.070 0.000 1.017 147 N CA 0.724 53.825 53.050 0.084 0.000 0.866 147 N CB 0.367 38.887 38.487 0.056 0.000 0.985 147 N HN 0.439 nan 8.380 nan 0.000 0.429 148 I N 0.606 121.217 120.570 0.068 0.000 2.436 148 I HA 0.136 4.305 4.170 -0.003 0.000 0.289 148 I C -0.863 175.245 176.117 -0.015 0.000 1.010 148 I CA -0.868 60.446 61.300 0.024 0.000 1.098 148 I CB 1.635 39.639 38.000 0.007 0.000 1.266 148 I HN -0.039 nan 8.210 nan 0.000 0.434 149 D N 8.891 129.280 120.400 -0.018 0.000 2.382 149 D HA 0.155 4.794 4.640 -0.003 0.000 0.259 149 D C -2.008 174.224 176.300 -0.113 0.000 1.224 149 D CA -0.744 53.222 54.000 -0.058 0.000 0.894 149 D CB 0.720 41.508 40.800 -0.019 0.000 1.127 149 D HN 0.194 nan 8.370 nan 0.000 0.487 154 R N 1.748 122.251 120.500 0.005 0.000 2.594 154 R HA 0.278 4.617 4.340 -0.003 0.000 0.272 154 R C -2.176 174.141 176.300 0.028 0.000 1.074 154 R CA -0.918 55.193 56.100 0.018 0.000 1.105 154 R CB 0.258 30.572 30.300 0.022 0.000 1.008 154 R HN 0.092 nan 8.270 nan 0.000 0.472 155 P HA 0.164 nan 4.420 nan 0.000 0.278 155 P C -0.672 176.661 177.300 0.054 0.000 1.266 155 P CA -0.577 62.547 63.100 0.039 0.000 0.807 155 P CB 0.753 32.471 31.700 0.031 0.000 1.094 156 R N 0.386 120.920 120.500 0.056 0.000 2.738 156 R HA 0.223 4.561 4.340 -0.003 0.000 0.268 156 R C 0.544 176.882 176.300 0.063 0.000 1.062 156 R CA 0.272 56.411 56.100 0.065 0.000 1.158 156 R CB 0.320 30.651 30.300 0.052 0.000 1.046 156 R HN 0.478 nan 8.270 nan 0.000 0.493 157 K N -0.253 120.199 120.400 0.087 0.000 2.346 157 K HA 0.160 4.479 4.320 -0.003 0.000 0.238 157 K C 0.724 177.316 176.600 -0.014 0.000 1.039 157 K CA -0.688 55.641 56.287 0.071 0.000 0.861 157 K CB 1.522 34.157 32.500 0.225 0.000 1.278 157 K HN 0.200 nan 8.250 nan 0.000 0.460 158 V N 1.070 120.882 119.914 -0.169 0.000 2.469 158 V HA -0.209 3.909 4.120 -0.003 0.000 0.251 158 V C 1.335 177.261 176.094 -0.280 0.000 1.064 158 V CA 1.890 64.028 62.300 -0.271 0.000 1.066 158 V CB -0.474 31.121 31.823 -0.382 0.000 0.667 158 V HN 0.674 nan 8.190 nan 0.000 0.461 159 F N 0.655 120.584 119.950 -0.034 0.000 2.171 159 F HA -0.121 4.405 4.527 -0.003 0.000 0.300 159 F C 2.333 178.098 175.800 -0.059 0.000 1.090 159 F CA 1.774 59.742 58.000 -0.054 0.000 1.293 159 F CB -0.769 38.226 39.000 -0.007 0.000 1.013 159 F HN 0.256 nan 8.300 nan 0.000 0.486 160 D N -0.341 120.147 120.400 0.146 0.000 2.097 160 D HA -0.115 4.524 4.640 -0.003 0.000 0.197 160 D C 2.264 178.576 176.300 0.021 0.000 0.984 160 D CA 1.913 55.960 54.000 0.079 0.000 0.826 160 D CB -0.827 40.021 40.800 0.081 0.000 0.973 160 D HN 0.210 nan 8.370 nan 0.000 0.460 161 T N 1.749 116.298 114.554 -0.009 0.000 2.684 161 T HA -0.114 4.235 4.350 -0.003 0.000 0.267 161 T C 2.292 176.952 174.700 -0.066 0.000 1.036 161 T CA 0.729 62.812 62.100 -0.028 0.000 1.148 161 T CB -0.271 68.569 68.868 -0.047 0.000 0.863 161 T HN 0.141 nan 8.240 nan 0.000 0.436 162 I N 1.073 121.548 120.570 -0.158 0.000 2.142 162 I HA -0.186 3.983 4.170 -0.003 0.000 0.240 162 I C 2.753 178.726 176.117 -0.240 0.000 1.078 162 I CA 1.047 62.150 61.300 -0.328 0.000 1.343 162 I CB -0.464 37.163 38.000 -0.623 0.000 1.046 162 I HN 0.181 nan 8.210 nan 0.000 0.405 163 S N -0.038 115.582 115.700 -0.133 0.000 2.374 163 S HA -0.244 4.224 4.470 -0.003 0.000 0.227 163 S C 1.348 175.995 174.600 0.080 0.000 1.037 163 S CA 1.477 59.653 58.200 -0.040 0.000 1.024 163 S CB -0.391 62.799 63.200 -0.017 0.000 0.861 163 S HN 0.411 nan 8.310 nan 0.000 0.456 164 D N 1.636 122.091 120.400 0.092 0.000 2.652 164 D HA 0.048 4.686 4.640 -0.003 0.000 0.247 164 D C 0.244 176.744 176.300 0.332 0.000 1.232 164 D CA -0.104 54.042 54.000 0.242 0.000 0.863 164 D CB -1.332 39.546 40.800 0.129 0.000 1.023 164 D HN 0.120 nan 8.370 nan 0.000 0.474 165 N N 1.058 119.922 118.700 0.273 0.000 2.707 165 N HA -0.328 4.410 4.740 -0.003 0.000 0.253 165 N C 0.212 175.752 175.510 0.051 0.000 0.998 165 N CA 1.006 54.118 53.050 0.104 0.000 0.751 165 N CB -1.406 37.042 38.487 -0.064 0.000 0.920 165 N HN 0.354 nan 8.380 nan 0.000 0.539 166 A N -1.193 121.639 122.820 0.020 0.000 2.799 166 A HA 0.110 4.429 4.320 -0.003 0.000 0.287 166 A C 1.576 179.174 177.584 0.024 0.000 1.484 166 A CA 1.913 53.954 52.037 0.008 0.000 0.813 166 A CB -2.151 16.873 19.000 0.040 0.000 1.009 166 A HN 2.320 nan 8.150 nan 0.000 0.545 167 A N -2.837 120.010 122.820 0.045 0.000 3.021 167 A HA -0.217 4.101 4.320 -0.003 0.000 0.257 167 A C 0.256 177.857 177.584 0.028 0.000 1.277 167 A CA 1.193 53.256 52.037 0.043 0.000 1.012 167 A CB -2.493 16.515 19.000 0.013 0.000 1.147 167 A HN 1.753 nan 8.150 nan 0.000 0.861 168 N N -0.614 118.096 118.700 0.017 0.000 2.454 168 N HA 0.541 5.279 4.740 -0.003 0.000 0.254 168 N C 0.969 176.480 175.510 0.003 0.000 1.228 168 N CA 0.982 54.021 53.050 -0.020 0.000 0.900 168 N CB 1.127 39.583 38.487 -0.051 0.000 1.089 168 N HN 1.094 nan 8.380 nan 0.000 0.449 169 A N 0.234 123.053 122.820 -0.002 0.000 1.472 169 A HA 0.462 4.780 4.320 -0.003 0.000 0.214 169 A C 0.465 178.126 177.584 0.128 0.000 1.836 169 A CA 0.582 52.686 52.037 0.113 0.000 1.436 169 A CB -0.175 18.895 19.000 0.117 0.000 1.362 169 A HN 0.662 nan 8.150 nan 0.000 0.359 170 G N -0.756 108.031 108.800 -0.023 0.000 2.660 170 G HA2 0.579 4.538 3.960 -0.003 0.000 0.294 170 G HA3 0.579 4.538 3.960 -0.003 0.000 0.294 170 G C -1.702 173.108 174.900 -0.149 0.000 1.369 170 G CA -0.290 44.823 45.100 0.021 0.000 0.912 170 G HN 0.742 nan 8.290 nan 0.000 0.479 171 V N 1.073 120.849 119.914 -0.231 0.000 2.760 171 V HA 0.583 4.701 4.120 -0.003 0.000 0.309 171 V C -0.636 175.366 176.094 -0.152 0.000 1.077 171 V CA -0.581 61.498 62.300 -0.368 0.000 0.910 171 V CB 1.841 33.094 31.823 -0.949 0.000 1.008 171 V HN 0.676 nan 8.190 nan 0.000 0.424 172 I N 5.237 125.765 120.570 -0.069 0.000 2.468 172 I HA 0.477 4.646 4.170 -0.003 0.000 0.285 172 I C -0.762 175.372 176.117 0.028 0.000 1.039 172 I CA -0.358 60.957 61.300 0.025 0.000 1.074 172 I CB 1.745 39.747 38.000 0.003 0.000 1.228 172 I HN 0.319 nan 8.210 nan 0.000 0.436 173 L N 5.405 126.675 121.223 0.079 0.000 2.344 173 L HA 0.966 5.305 4.340 -0.003 0.000 0.272 173 L C 0.546 177.430 176.870 0.023 0.000 1.035 173 L CA -0.442 54.428 54.840 0.051 0.000 0.807 173 L CB 1.699 43.816 42.059 0.098 0.000 1.237 173 L HN 0.796 nan 8.230 nan 0.000 0.442 174 G N -0.318 108.459 108.800 -0.039 0.000 2.441 174 G HA2 0.563 4.521 3.960 -0.003 0.000 0.294 174 G HA3 0.563 4.521 3.960 -0.003 0.000 0.294 174 G C -0.605 174.229 174.900 -0.109 0.000 1.393 174 G CA 0.155 45.225 45.100 -0.050 0.000 0.796 174 G HN 1.026 nan 8.290 nan 0.000 0.494 175 G N -0.633 108.117 108.800 -0.083 0.000 2.508 175 G HA2 0.148 4.106 3.960 -0.003 0.000 0.220 175 G HA3 0.148 4.106 3.960 -0.003 0.000 0.220 175 G C 0.064 174.915 174.900 -0.082 0.000 1.287 175 G CA 0.346 45.391 45.100 -0.092 0.000 0.916 175 G HN 1.191 nan 8.290 nan 0.000 0.574 176 R N 1.725 122.178 120.500 -0.079 0.000 2.207 176 R HA 0.514 4.852 4.340 -0.003 0.000 0.334 176 R C -2.206 174.055 176.300 -0.065 0.000 1.013 176 R CA -1.561 54.506 56.100 -0.055 0.000 0.858 176 R CB 1.185 31.474 30.300 -0.020 0.000 1.094 176 R HN 0.427 nan 8.270 nan 0.000 0.457 177 P HA 0.137 nan 4.420 nan 0.000 0.281 177 P C -0.628 176.724 177.300 0.086 0.000 1.252 177 P CA -0.091 62.973 63.100 -0.060 0.000 0.778 177 P CB 0.802 32.340 31.700 -0.270 0.000 0.895 178 I N -0.678 119.993 120.570 0.169 0.000 2.785 178 I HA 0.560 4.728 4.170 -0.003 0.000 0.302 178 I C -0.315 175.879 176.117 0.128 0.000 1.069 178 I CA -1.566 59.834 61.300 0.166 0.000 1.045 178 I CB 2.155 40.187 38.000 0.053 0.000 1.236 178 I HN -0.102 nan 8.210 nan 0.000 0.429 179 K N 4.433 124.838 120.400 0.008 0.000 2.382 179 K HA 0.228 4.546 4.320 -0.003 0.000 0.275 179 K C -1.735 174.820 176.600 -0.074 0.000 1.009 179 K CA -1.895 54.300 56.287 -0.153 0.000 0.970 179 K CB 0.640 33.061 32.500 -0.131 0.000 0.934 179 K HN 0.452 nan 8.250 nan 0.000 0.479 180 P HA -0.146 nan 4.420 nan 0.000 0.219 180 P C 0.026 177.384 177.300 0.097 0.000 1.146 180 P CA 1.297 64.323 63.100 -0.123 0.000 0.808 180 P CB 0.333 31.811 31.700 -0.370 0.000 0.779 181 D N -0.543 119.938 120.400 0.136 0.000 2.339 181 D HA -0.049 4.590 4.640 -0.003 0.000 0.217 181 D C 1.759 178.133 176.300 0.124 0.000 1.050 181 D CA 0.251 54.368 54.000 0.196 0.000 0.856 181 D CB 0.170 41.075 40.800 0.174 0.000 0.922 181 D HN 0.205 nan 8.370 nan 0.000 0.518 182 E N 0.951 121.202 120.200 0.085 0.000 2.077 182 E HA -0.121 4.228 4.350 -0.003 0.000 0.193 182 E C 0.384 177.031 176.600 0.079 0.000 0.989 182 E CA 1.035 57.476 56.400 0.069 0.000 0.800 182 E CB 0.129 29.861 29.700 0.054 0.000 0.746 182 E HN 0.287 nan 8.360 nan 0.000 0.452 183 L N -3.015 118.266 121.223 0.096 0.000 2.600 183 L HA 0.506 4.845 4.340 -0.003 0.000 0.257 183 L C -0.948 176.004 176.870 0.136 0.000 1.048 183 L CA -1.255 53.646 54.840 0.102 0.000 0.869 183 L CB 0.687 42.797 42.059 0.084 0.000 1.482 183 L HN -0.341 nan 8.230 nan 0.000 0.408 184 D N 0.704 121.192 120.400 0.147 0.000 2.342 184 D HA 0.238 4.876 4.640 -0.003 0.000 0.260 184 D C 1.020 177.394 176.300 0.124 0.000 1.278 184 D CA 0.265 54.370 54.000 0.175 0.000 0.910 184 D CB 0.731 41.666 40.800 0.225 0.000 1.079 184 D HN 0.677 nan 8.370 nan 0.000 0.496 185 L N 3.620 124.890 121.223 0.077 0.000 2.187 185 L HA -0.156 4.182 4.340 -0.003 0.000 0.213 185 L C 2.356 179.115 176.870 -0.185 0.000 1.100 185 L CA 0.803 55.622 54.840 -0.035 0.000 0.765 185 L CB -0.249 41.807 42.059 -0.004 0.000 0.904 185 L HN 0.351 nan 8.230 nan 0.000 0.437 186 R N -0.826 119.512 120.500 -0.269 0.000 2.159 186 R HA -0.179 4.160 4.340 -0.003 0.000 0.237 186 R C 1.413 177.413 176.300 -0.501 0.000 1.131 186 R CA 1.640 57.477 56.100 -0.439 0.000 0.982 186 R CB -0.209 29.838 30.300 -0.422 0.000 0.868 186 R HN 0.408 nan 8.270 nan 0.000 0.453 187 W N 0.332 121.557 121.300 -0.126 0.000 3.132 187 W HA 0.314 4.972 4.660 -0.003 0.000 0.364 187 W C -0.208 176.261 176.519 -0.084 0.000 1.129 187 W CA -0.802 56.486 57.345 -0.095 0.000 1.815 187 W CB 0.396 29.829 29.460 -0.046 0.000 1.099 187 W HN -0.130 nan 8.180 nan 0.000 0.605 188 I N 2.504 123.099 120.570 0.042 0.000 2.683 188 I HA -0.052 4.117 4.170 -0.003 0.000 0.286 188 I C 0.950 177.058 176.117 -0.015 0.000 1.175 188 I CA 0.810 62.142 61.300 0.054 0.000 1.429 188 I CB 0.263 38.292 38.000 0.049 0.000 1.371 188 I HN -0.120 nan 8.210 nan 0.000 0.569 189 S N 5.052 120.836 115.700 0.139 0.000 2.632 189 S HA 0.952 5.420 4.470 -0.003 0.000 0.289 189 S C -0.778 173.942 174.600 0.200 0.000 1.115 189 S CA -0.787 57.505 58.200 0.153 0.000 0.889 189 S CB 2.413 65.701 63.200 0.146 0.000 1.116 189 S HN 0.811 nan 8.310 nan 0.000 0.486 190 A N 0.929 123.840 122.820 0.151 0.000 2.572 190 A HA 0.768 5.087 4.320 -0.003 0.000 0.295 190 A C -1.591 175.962 177.584 -0.051 0.000 1.072 190 A CA -0.907 51.086 52.037 -0.074 0.000 0.691 190 A CB 1.142 19.822 19.000 -0.533 0.000 1.291 190 A HN 0.883 nan 8.150 nan 0.000 0.404 191 L N 2.042 123.238 121.223 -0.046 0.000 2.325 191 L HA 0.531 4.869 4.340 -0.003 0.000 0.281 191 L C -0.125 176.719 176.870 -0.044 0.000 1.004 191 L CA -0.212 54.589 54.840 -0.066 0.000 0.823 191 L CB 1.755 43.799 42.059 -0.025 0.000 1.236 191 L HN 0.779 nan 8.230 nan 0.000 0.415 192 M N 4.172 123.708 119.600 -0.106 0.000 2.069 192 M HA 0.366 4.845 4.480 -0.003 0.000 0.349 192 M C -1.477 174.815 176.300 -0.014 0.000 1.194 192 M CA -0.344 54.959 55.300 0.004 0.000 1.081 192 M CB 0.394 32.993 32.600 -0.002 0.000 1.500 192 M HN 0.429 nan 8.290 nan 0.000 0.438 193 Y N 3.651 123.997 120.300 0.076 0.000 2.323 193 Y HA 0.480 5.028 4.550 -0.003 0.000 0.331 193 Y C 0.166 176.030 175.900 -0.060 0.000 1.092 193 Y CA -0.448 57.664 58.100 0.022 0.000 1.150 193 Y CB 1.107 39.594 38.460 0.045 0.000 1.200 193 Y HN 0.547 nan 8.280 nan 0.000 0.472 194 R N 2.855 123.317 120.500 -0.064 0.000 2.532 194 R HA 0.274 4.613 4.340 -0.003 0.000 0.297 194 R C -0.696 175.468 176.300 -0.227 0.000 0.984 194 R CA -0.519 55.327 56.100 -0.423 0.000 0.884 194 R CB 0.566 30.464 30.300 -0.670 0.000 1.182 194 R HN 0.895 nan 8.270 nan 0.000 0.442 195 N N 2.824 121.398 118.700 -0.211 0.000 2.710 195 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 195 N C 0.543 176.032 175.510 -0.035 0.000 1.059 195 N CA 1.727 54.715 53.050 -0.103 0.000 0.720 195 N CB -1.017 37.404 38.487 -0.111 0.000 0.983 195 N HN 1.095 nan 8.380 nan 0.000 0.544 196 G N -2.838 105.972 108.800 0.016 0.000 2.175 196 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 196 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 196 G C 0.020 175.029 174.900 0.183 0.000 0.982 196 G CA 0.648 45.785 45.100 0.063 0.000 0.641 196 G HN 1.292 nan 8.290 nan 0.000 0.527 197 V N -1.365 118.631 119.914 0.135 0.000 2.680 197 V HA 0.810 4.929 4.120 -0.003 0.000 0.309 197 V C 0.592 176.646 176.094 -0.067 0.000 1.052 197 V CA -1.743 60.593 62.300 0.059 0.000 0.908 197 V CB 1.924 33.741 31.823 -0.011 0.000 1.001 197 V HN 0.313 nan 8.190 nan 0.000 0.431 198 I N 3.800 124.215 120.570 -0.258 0.000 2.505 198 I HA 0.230 4.398 4.170 -0.003 0.000 0.287 198 I C 1.194 177.186 176.117 -0.208 0.000 1.104 198 I CA 0.185 61.224 61.300 -0.435 0.000 1.387 198 I CB 0.747 38.438 38.000 -0.515 0.000 1.404 198 I HN 0.771 nan 8.210 nan 0.000 0.528 199 E N 4.663 124.768 120.200 -0.158 0.000 2.251 199 E HA 0.135 4.483 4.350 -0.003 0.000 0.194 199 E C 0.105 176.659 176.600 -0.077 0.000 0.964 199 E CA 0.694 57.041 56.400 -0.089 0.000 0.868 199 E CB 0.613 30.281 29.700 -0.053 0.000 0.828 199 E HN 0.561 nan 8.360 nan 0.000 0.481 200 E N 0.294 120.441 120.200 -0.089 0.000 2.390 200 E HA 0.307 4.655 4.350 -0.003 0.000 0.277 200 E C -0.480 176.068 176.600 -0.088 0.000 0.939 200 E CA -0.345 56.012 56.400 -0.072 0.000 0.769 200 E CB 2.164 31.832 29.700 -0.053 0.000 1.251 200 E HN 0.056 nan 8.360 nan 0.000 0.450 201 T N -1.904 112.616 114.554 -0.056 0.000 2.901 201 T HA 0.919 5.267 4.350 -0.003 0.000 0.293 201 T C 0.074 174.789 174.700 0.025 0.000 1.084 201 T CA -0.631 61.450 62.100 -0.031 0.000 1.008 201 T CB 2.318 71.171 68.868 -0.024 0.000 1.170 201 T HN 0.565 nan 8.240 nan 0.000 0.509 202 G N -0.235 108.624 108.800 0.099 0.000 2.576 202 G HA2 0.573 4.531 3.960 -0.003 0.000 0.290 202 G HA3 0.573 4.531 3.960 -0.003 0.000 0.290 202 G C -1.939 173.118 174.900 0.262 0.000 1.442 202 G CA -0.647 44.573 45.100 0.201 0.000 0.792 202 G HN 0.987 nan 8.290 nan 0.000 0.491 203 V N 0.431 120.387 119.914 0.070 0.000 2.735 203 V HA 0.614 4.733 4.120 -0.003 0.000 0.310 203 V C 1.261 176.953 176.094 -0.669 0.000 1.061 203 V CA 0.097 62.247 62.300 -0.250 0.000 0.913 203 V CB 1.436 33.129 31.823 -0.216 0.000 1.005 203 V HN 1.402 nan 8.190 nan 0.000 0.428 204 A N 3.019 125.170 122.820 -1.115 0.000 2.019 204 A HA -0.037 4.281 4.320 -0.003 0.000 0.219 204 A C 2.174 179.419 177.584 -0.565 0.000 1.164 204 A CA 1.978 53.282 52.037 -1.222 0.000 0.644 204 A CB -0.431 18.034 19.000 -0.891 0.000 0.805 204 A HN 1.310 nan 8.150 nan 0.000 0.449 205 A N -0.420 122.082 122.820 -0.530 0.000 2.070 205 A HA 0.125 4.443 4.320 -0.003 0.000 0.220 205 A C 2.236 179.664 177.584 -0.261 0.000 1.159 205 A CA 1.585 53.376 52.037 -0.410 0.000 0.656 205 A CB -1.187 17.478 19.000 -0.558 0.000 0.800 205 A HN 0.772 nan 8.150 nan 0.000 0.453 206 G N -0.778 107.884 108.800 -0.231 0.000 2.535 206 G HA2 0.099 4.057 3.960 -0.003 0.000 0.218 206 G HA3 0.099 4.057 3.960 -0.003 0.000 0.218 206 G C 0.510 175.386 174.900 -0.041 0.000 1.122 206 G CA 0.878 45.917 45.100 -0.102 0.000 0.769 206 G HN 0.331 nan 8.290 nan 0.000 0.549 207 V N 1.896 121.787 119.914 -0.037 0.000 2.299 207 V HA 0.289 4.407 4.120 -0.003 0.000 0.255 207 V C 0.749 176.827 176.094 -0.026 0.000 1.100 207 V CA -0.343 61.965 62.300 0.013 0.000 0.938 207 V CB -0.075 31.812 31.823 0.106 0.000 1.139 207 V HN 0.420 nan 8.190 nan 0.000 0.490 208 L N 3.679 124.871 121.223 -0.051 0.000 4.040 208 L HA -0.355 3.983 4.340 -0.003 0.000 0.410 208 L C 1.095 177.941 176.870 -0.040 0.000 1.187 208 L CA 0.782 55.584 54.840 -0.063 0.000 0.956 208 L CB -2.367 39.641 42.059 -0.084 0.000 2.022 208 L HN 0.873 nan 8.230 nan 0.000 0.897 209 N N -2.897 115.771 118.700 -0.054 0.000 2.924 209 N HA -0.238 4.501 4.740 -0.003 0.000 0.210 209 N C 0.285 175.786 175.510 -0.015 0.000 0.902 209 N CA 1.667 54.685 53.050 -0.052 0.000 1.061 209 N CB -0.497 37.974 38.487 -0.027 0.000 0.985 209 N HN 0.671 nan 8.380 nan 0.000 0.600 210 H N -1.343 117.677 119.070 -0.083 0.000 3.154 210 H HA 0.148 4.702 4.556 -0.002 0.000 0.330 210 H C -2.532 172.788 175.328 -0.014 0.000 1.033 210 H CA -1.319 54.700 56.048 -0.048 0.000 1.393 210 H CB 1.641 31.386 29.762 -0.028 0.000 1.951 210 H HN -0.210 nan 8.280 nan 0.000 0.466 211 P HA -0.042 nan 4.420 nan 0.000 0.228 211 P C 0.865 178.304 177.300 0.231 0.000 1.151 211 P CA 1.070 64.288 63.100 0.196 0.000 0.770 211 P CB 0.166 31.990 31.700 0.207 0.000 0.786 212 A N -0.489 122.512 122.820 0.303 0.000 2.132 212 A HA -0.025 4.293 4.320 -0.003 0.000 0.213 212 A C 2.069 179.520 177.584 -0.222 0.000 1.154 212 A CA 0.445 52.310 52.037 -0.286 0.000 0.753 212 A CB -0.900 18.037 19.000 -0.105 0.000 0.826 212 A HN 0.052 nan 8.150 nan 0.000 0.469 213 N N 1.005 119.672 118.700 -0.055 0.000 2.149 213 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 213 N C 1.818 177.312 175.510 -0.027 0.000 1.019 213 N CA 1.582 54.591 53.050 -0.069 0.000 0.857 213 N CB -0.651 37.813 38.487 -0.037 0.000 0.997 213 N HN 0.469 nan 8.380 nan 0.000 0.426 214 G N 0.539 109.323 108.800 -0.027 0.000 2.432 214 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.219 214 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.219 214 G C 1.696 176.668 174.900 0.120 0.000 1.135 214 G CA 0.785 45.919 45.100 0.057 0.000 0.767 214 G HN 0.203 nan 8.290 nan 0.000 0.550 215 V N 1.530 121.407 119.914 -0.062 0.000 2.295 215 V HA -0.147 3.971 4.120 -0.003 0.000 0.246 215 V C 3.304 179.360 176.094 -0.064 0.000 1.049 215 V CA 2.052 64.289 62.300 -0.104 0.000 1.024 215 V CB -1.000 30.642 31.823 -0.302 0.000 0.648 215 V HN 0.460 nan 8.190 nan 0.000 0.447 216 A N -0.762 122.019 122.820 -0.065 0.000 1.902 216 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 216 A C 1.973 179.555 177.584 -0.002 0.000 1.181 216 A CA 1.903 53.910 52.037 -0.050 0.000 0.623 216 A CB -1.008 17.953 19.000 -0.066 0.000 0.818 216 A HN 0.739 nan 8.150 nan 0.000 0.443 217 W N 0.472 121.701 121.300 -0.118 0.000 2.321 217 W HA -0.220 4.438 4.660 -0.003 0.000 0.306 217 W C 1.703 178.144 176.519 -0.129 0.000 1.217 217 W CA 2.056 59.343 57.345 -0.096 0.000 1.257 217 W CB -0.303 29.119 29.460 -0.063 0.000 1.145 217 W HN 0.307 nan 8.180 nan 0.000 0.509 218 L N 1.640 122.834 121.223 -0.049 0.000 2.027 218 L HA 0.018 4.356 4.340 -0.003 0.000 0.206 218 L C 2.507 179.078 176.870 -0.498 0.000 1.074 218 L CA 2.787 57.388 54.840 -0.398 0.000 0.745 218 L CB -1.564 40.409 42.059 -0.143 0.000 0.898 218 L HN 0.066 nan 8.230 nan 0.000 0.433 219 A N -0.137 122.500 122.820 -0.304 0.000 1.917 219 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 219 A C 2.062 179.474 177.584 -0.287 0.000 1.182 219 A CA 2.077 53.956 52.037 -0.263 0.000 0.633 219 A CB -0.871 18.032 19.000 -0.161 0.000 0.819 219 A HN 0.644 nan 8.150 nan 0.000 0.448 220 N N -0.134 118.382 118.700 -0.307 0.000 2.244 220 N HA -0.088 4.650 4.740 -0.003 0.000 0.183 220 N C 1.492 176.763 175.510 -0.397 0.000 1.016 220 N CA 1.084 53.953 53.050 -0.302 0.000 0.866 220 N CB -0.225 38.113 38.487 -0.248 0.000 0.980 220 N HN 0.372 nan 8.380 nan 0.000 0.430 221 K N 0.943 120.974 120.400 -0.615 0.000 2.097 221 K HA 0.064 4.382 4.320 -0.003 0.000 0.205 221 K C 1.979 178.348 176.600 -0.385 0.000 1.050 221 K CA 0.464 56.381 56.287 -0.617 0.000 0.938 221 K CB -0.278 31.622 32.500 -0.999 0.000 0.718 221 K HN 0.273 nan 8.250 nan 0.000 0.442 222 L N 0.247 121.227 121.223 -0.406 0.000 2.418 222 L HA 0.040 4.379 4.340 -0.003 0.000 0.218 222 L C 2.409 179.229 176.870 -0.083 0.000 1.125 222 L CA 0.367 55.089 54.840 -0.197 0.000 0.835 222 L CB -0.521 41.339 42.059 -0.332 0.000 0.953 222 L HN 0.012 nan 8.230 nan 0.000 0.454 223 A N 1.409 124.128 122.820 -0.169 0.000 1.892 223 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 223 A C 0.003 177.495 177.584 -0.153 0.000 1.188 223 A CA 1.796 53.748 52.037 -0.142 0.000 0.631 223 A CB -1.810 17.099 19.000 -0.152 0.000 0.822 223 A HN 0.284 nan 8.150 nan 0.000 0.447 224 P HA -0.127 nan 4.420 nan 0.000 0.221 224 P C 0.290 177.365 177.300 -0.374 0.000 1.145 224 P CA 0.957 63.843 63.100 -0.357 0.000 0.795 224 P CB -0.177 31.199 31.700 -0.539 0.000 0.775 225 Y N -1.417 118.833 120.300 -0.085 0.000 2.461 225 Y HA 0.131 4.679 4.550 -0.003 0.000 0.277 225 Y C 0.657 176.530 175.900 -0.045 0.000 1.182 225 Y CA -0.259 57.808 58.100 -0.055 0.000 1.276 225 Y CB -0.921 37.508 38.460 -0.052 0.000 1.087 225 Y HN -0.067 nan 8.280 nan 0.000 0.519 226 D N 0.124 120.547 120.400 0.038 0.000 2.772 226 D HA -0.163 4.475 4.640 -0.003 0.000 0.233 226 D C -1.156 175.161 176.300 0.028 0.000 1.143 226 D CA 0.411 54.421 54.000 0.017 0.000 0.700 226 D CB -1.022 39.789 40.800 0.018 0.000 1.076 226 D HN 0.051 nan 8.370 nan 0.000 0.430 227 V N 0.879 120.809 119.914 0.026 0.000 2.680 227 V HA 0.598 4.716 4.120 -0.003 0.000 0.309 227 V C 0.487 176.553 176.094 -0.046 0.000 1.052 227 V CA -0.598 61.704 62.300 0.005 0.000 0.908 227 V CB 1.909 33.740 31.823 0.013 0.000 1.001 227 V HN 0.305 nan 8.190 nan 0.000 0.431 228 Q N 3.778 123.554 119.800 -0.039 0.000 2.496 228 Q HA 0.750 5.088 4.340 -0.003 0.000 0.286 228 Q C -1.438 174.533 176.000 -0.047 0.000 1.103 228 Q CA -1.045 54.721 55.803 -0.061 0.000 0.813 228 Q CB 2.375 31.090 28.738 -0.038 0.000 1.444 228 Q HN 0.584 nan 8.270 nan 0.000 0.443 229 L N 2.371 123.558 121.223 -0.060 0.000 2.315 229 L HA 0.264 4.602 4.340 -0.003 0.000 0.283 229 L C 0.096 176.980 176.870 0.023 0.000 1.089 229 L CA -0.494 54.342 54.840 -0.007 0.000 0.833 229 L CB 0.375 42.416 42.059 -0.029 0.000 1.170 229 L HN 0.558 nan 8.230 nan 0.000 0.442 230 E N 2.396 122.626 120.200 0.051 0.000 2.349 230 E HA 0.342 4.690 4.350 -0.003 0.000 0.265 230 E C 0.021 176.642 176.600 0.035 0.000 1.064 230 E CA -0.498 55.923 56.400 0.034 0.000 0.886 230 E CB 1.433 31.152 29.700 0.032 0.000 1.036 230 E HN 0.610 nan 8.360 nan 0.000 0.413 231 A N 0.875 123.710 122.820 0.024 0.000 2.565 231 A HA 0.354 4.672 4.320 -0.003 0.000 0.237 231 A C 1.296 178.893 177.584 0.022 0.000 1.053 231 A CA 0.974 53.027 52.037 0.025 0.000 0.755 231 A CB -0.465 18.547 19.000 0.019 0.000 0.980 231 A HN 0.808 nan 8.150 nan 0.000 0.506 232 G N 1.007 109.824 108.800 0.028 0.000 2.241 232 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.244 232 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.244 232 G C 0.334 175.242 174.900 0.013 0.000 0.998 232 G CA 0.457 45.566 45.100 0.015 0.000 0.621 232 G HN 0.947 nan 8.290 nan 0.000 0.519 233 Q N -0.002 119.819 119.800 0.036 0.000 2.394 233 Q HA 0.562 4.901 4.340 -0.003 0.000 0.248 233 Q C 0.189 176.241 176.000 0.087 0.000 0.992 233 Q CA 0.210 56.045 55.803 0.053 0.000 0.888 233 Q CB 0.974 29.768 28.738 0.092 0.000 1.257 233 Q HN 0.522 nan 8.270 nan 0.000 0.462 234 I N 2.875 123.509 120.570 0.108 0.000 2.378 234 I HA 0.300 4.468 4.170 -0.003 0.000 0.291 234 I C -0.587 175.655 176.117 0.210 0.000 0.992 234 I CA -0.640 60.758 61.300 0.163 0.000 1.154 234 I CB 1.145 39.255 38.000 0.184 0.000 1.315 234 I HN 0.330 nan 8.210 nan 0.000 0.448 235 I N 7.112 127.823 120.570 0.234 0.000 2.382 235 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 235 I C -0.375 175.908 176.117 0.277 0.000 1.002 235 I CA -0.701 60.745 61.300 0.243 0.000 1.135 235 I CB 1.303 39.422 38.000 0.198 0.000 1.288 235 I HN 0.347 nan 8.210 nan 0.000 0.448 236 L N 5.127 126.486 121.223 0.226 0.000 2.290 236 L HA 0.443 4.781 4.340 -0.003 0.000 0.284 236 L C 1.419 178.415 176.870 0.209 0.000 1.078 236 L CA 0.409 55.375 54.840 0.209 0.000 0.815 236 L CB 1.421 43.557 42.059 0.128 0.000 1.162 236 L HN 0.764 nan 8.230 nan 0.000 0.435 237 G N 1.414 110.364 108.800 0.249 0.000 2.939 237 G HA2 0.484 4.442 3.960 -0.003 0.000 0.210 237 G HA3 0.484 4.442 3.960 -0.003 0.000 0.210 237 G C 0.516 175.501 174.900 0.143 0.000 1.160 237 G CA 0.536 45.754 45.100 0.197 0.000 0.770 237 G HN 0.994 nan 8.290 nan 0.000 0.543 238 G N -1.192 107.692 108.800 0.140 0.000 2.375 238 G HA2 0.299 4.257 3.960 -0.003 0.000 0.663 238 G HA3 0.299 4.257 3.960 -0.003 0.000 0.663 238 G C -0.730 174.239 174.900 0.116 0.000 1.391 238 G CA -0.085 45.072 45.100 0.096 0.000 0.949 238 G HN 0.685 nan 8.290 nan 0.000 0.646 239 S N -0.761 114.969 115.700 0.049 0.000 2.525 239 S HA 0.672 5.140 4.470 -0.003 0.000 0.278 239 S C 1.079 175.718 174.600 0.064 0.000 1.234 239 S CA -0.071 58.114 58.200 -0.026 0.000 1.058 239 S CB 0.210 63.365 63.200 -0.075 0.000 0.983 239 S HN 1.296 nan 8.310 nan 0.000 0.495 240 F N 2.031 121.975 119.950 -0.010 0.000 2.693 240 F HA 0.347 4.872 4.527 -0.003 0.000 0.303 240 F C 0.830 176.604 175.800 -0.044 0.000 1.097 240 F CA -0.655 57.325 58.000 -0.033 0.000 1.330 240 F CB -0.625 38.353 39.000 -0.037 0.000 1.067 240 F HN 0.450 nan 8.300 nan 0.000 0.565 241 T N -1.991 112.522 114.554 -0.068 0.000 2.906 241 T HA 0.514 4.863 4.350 -0.003 0.000 0.295 241 T C -0.373 174.293 174.700 -0.057 0.000 1.061 241 T CA -1.103 60.960 62.100 -0.061 0.000 1.000 241 T CB 2.000 70.798 68.868 -0.116 0.000 1.103 241 T HN 0.153 nan 8.240 nan 0.000 0.486 242 R N 1.565 122.042 120.500 -0.039 0.000 2.679 242 R HA 0.324 4.663 4.340 -0.003 0.000 0.268 242 R C -2.384 173.886 176.300 -0.049 0.000 1.044 242 R CA -1.153 54.924 56.100 -0.038 0.000 1.105 242 R CB -0.158 30.125 30.300 -0.028 0.000 0.989 242 R HN 0.456 nan 8.270 nan 0.000 0.447 243 P HA 0.016 nan 4.420 nan 0.000 0.269 243 P C -0.939 176.337 177.300 -0.039 0.000 1.209 243 P CA -0.056 63.007 63.100 -0.062 0.000 0.776 243 P CB 0.689 32.349 31.700 -0.066 0.000 0.876 244 V N 5.388 125.286 119.914 -0.026 0.000 2.448 244 V HA 0.332 4.450 4.120 -0.003 0.000 0.295 244 V C -2.217 173.896 176.094 0.030 0.000 1.025 244 V CA -2.213 60.109 62.300 0.037 0.000 0.859 244 V CB 1.676 33.586 31.823 0.146 0.000 0.988 244 V HN 0.484 nan 8.190 nan 0.000 0.431 245 P HA 0.222 nan 4.420 nan 0.000 0.266 245 P C -0.745 176.562 177.300 0.012 0.000 1.195 245 P CA 0.199 63.279 63.100 -0.033 0.000 0.768 245 P CB 0.586 32.267 31.700 -0.033 0.000 0.838 246 A N 3.876 126.580 122.820 -0.194 0.000 2.288 246 A HA 0.699 5.018 4.320 -0.003 0.000 0.320 246 A C -0.178 177.167 177.584 -0.399 0.000 1.217 246 A CA -0.443 51.344 52.037 -0.417 0.000 0.840 246 A CB 0.572 18.746 19.000 -1.377 0.000 1.179 246 A HN 0.416 nan 8.150 nan 0.000 0.504 247 R N 0.948 121.305 120.500 -0.240 0.000 2.854 247 R HA 0.471 4.809 4.340 -0.003 0.000 0.271 247 R C -0.366 175.926 176.300 -0.013 0.000 0.996 247 R CA -0.880 55.156 56.100 -0.107 0.000 0.961 247 R CB 1.182 31.453 30.300 -0.049 0.000 1.182 247 R HN 0.753 nan 8.270 nan 0.000 0.479 248 K N 0.643 121.077 120.400 0.056 0.000 2.491 248 K HA 0.123 4.442 4.320 -0.003 0.000 0.279 248 K C 0.497 177.157 176.600 0.100 0.000 1.026 248 K CA 1.648 58.008 56.287 0.122 0.000 1.070 248 K CB 0.008 32.565 32.500 0.096 0.000 0.887 248 K HN 0.765 nan 8.250 nan 0.000 0.481 249 G N 3.132 112.015 108.800 0.138 0.000 2.213 249 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.236 249 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.236 249 G C -0.448 174.509 174.900 0.094 0.000 0.991 249 G CA 0.032 45.190 45.100 0.096 0.000 0.629 249 G HN 0.694 nan 8.290 nan 0.000 0.517 250 D N 1.689 122.167 120.400 0.131 0.000 2.351 250 D HA 0.518 5.157 4.640 -0.003 0.000 0.251 250 D C 0.452 176.861 176.300 0.181 0.000 1.137 250 D CA 0.699 54.741 54.000 0.070 0.000 0.879 250 D CB 1.150 41.966 40.800 0.027 0.000 1.181 250 D HN 0.113 nan 8.370 nan 0.000 0.448 251 T N 2.523 117.095 114.554 0.031 0.000 2.829 251 T HA 0.457 4.805 4.350 -0.003 0.000 0.282 251 T C -0.142 174.546 174.700 -0.019 0.000 0.990 251 T CA -0.410 61.754 62.100 0.105 0.000 1.028 251 T CB 0.416 69.321 68.868 0.062 0.000 0.951 251 T HN 0.083 nan 8.240 nan 0.000 0.460 252 F N 1.466 121.510 119.950 0.156 0.000 2.480 252 F HA 0.497 5.022 4.527 -0.003 0.000 0.329 252 F C 0.372 176.274 175.800 0.170 0.000 1.091 252 F CA -0.851 57.243 58.000 0.156 0.000 0.972 252 F CB 1.631 40.719 39.000 0.147 0.000 1.150 252 F HN 0.608 nan 8.300 nan 0.000 0.467 253 H N 1.572 120.796 119.070 0.257 0.000 3.018 253 H HA 0.612 5.166 4.556 -0.003 0.000 0.334 253 H C -1.829 173.649 175.328 0.249 0.000 0.983 253 H CA -0.561 55.590 56.048 0.173 0.000 1.363 253 H CB 1.330 31.097 29.762 0.009 0.000 1.668 253 H HN 0.377 nan 8.280 nan 0.000 0.513 254 V N 4.951 124.914 119.914 0.082 0.000 2.328 254 V HA 0.147 4.265 4.120 -0.003 0.000 0.278 254 V C -0.170 176.004 176.094 0.134 0.000 1.021 254 V CA -0.688 61.691 62.300 0.131 0.000 0.838 254 V CB 1.152 33.009 31.823 0.056 0.000 0.999 254 V HN 0.777 nan 8.190 nan 0.000 0.447 255 D N 3.660 124.207 120.400 0.245 0.000 2.396 255 D HA 0.233 4.871 4.640 -0.003 0.000 0.225 255 D C -0.087 176.321 176.300 0.181 0.000 1.121 255 D CA -0.223 53.951 54.000 0.289 0.000 0.853 255 D CB 0.790 41.830 40.800 0.400 0.000 1.043 255 D HN 0.544 nan 8.370 nan 0.000 0.500 256 Y N 2.868 123.250 120.300 0.137 0.000 2.583 256 Y HA 0.268 4.817 4.550 -0.003 0.000 0.294 256 Y C 1.907 177.883 175.900 0.127 0.000 1.170 256 Y CA 0.073 58.259 58.100 0.143 0.000 1.265 256 Y CB 0.368 38.903 38.460 0.125 0.000 1.119 256 Y HN 0.685 nan 8.280 nan 0.000 0.522 257 G N 2.082 111.027 108.800 0.242 0.000 2.591 257 G HA2 -0.514 3.444 3.960 -0.003 0.000 0.298 257 G HA3 -0.514 3.444 3.960 -0.003 0.000 0.298 257 G C 0.984 175.975 174.900 0.151 0.000 1.195 257 G CA 0.720 45.925 45.100 0.174 0.000 0.989 257 G HN 0.572 nan 8.290 nan 0.000 0.551 258 N N 0.528 119.301 118.700 0.123 0.000 2.571 258 N HA 0.086 4.824 4.740 -0.003 0.000 0.189 258 N C 1.669 177.232 175.510 0.088 0.000 1.154 258 N CA 1.781 54.887 53.050 0.093 0.000 0.907 258 N CB -0.053 38.478 38.487 0.073 0.000 0.977 258 N HN 0.433 nan 8.380 nan 0.000 0.449 259 M N -0.324 119.347 119.600 0.119 0.000 2.428 259 M HA 0.289 4.767 4.480 -0.003 0.000 0.239 259 M C 0.906 177.230 176.300 0.040 0.000 1.121 259 M CA 0.348 55.692 55.300 0.073 0.000 1.019 259 M CB -0.856 31.797 32.600 0.089 0.000 1.485 259 M HN 0.374 nan 8.290 nan 0.000 0.484 260 G N 0.910 109.768 108.800 0.096 0.000 2.545 260 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.216 260 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.216 260 G C -0.450 174.533 174.900 0.138 0.000 1.314 260 G CA -0.214 44.933 45.100 0.078 0.000 0.906 260 G HN 0.643 nan 8.290 nan 0.000 0.563 261 S N -1.380 114.363 115.700 0.071 0.000 2.618 261 S HA 0.841 5.310 4.470 -0.003 0.000 0.277 261 S C -0.802 173.779 174.600 -0.033 0.000 1.138 261 S CA -0.484 57.747 58.200 0.052 0.000 0.844 261 S CB 2.298 65.442 63.200 -0.093 0.000 1.127 261 S HN 1.341 nan 8.310 nan 0.000 0.474 262 I N 1.851 122.393 120.570 -0.047 0.000 2.569 262 I HA 0.586 4.754 4.170 -0.003 0.000 0.290 262 I C -0.527 175.525 176.117 -0.108 0.000 1.088 262 I CA -0.529 60.744 61.300 -0.045 0.000 1.047 262 I CB 2.461 40.486 38.000 0.041 0.000 1.237 262 I HN 0.924 nan 8.210 nan 0.000 0.421 263 S N 4.158 119.815 115.700 -0.072 0.000 2.627 263 S HA 0.926 5.394 4.470 -0.003 0.000 0.283 263 S C -0.635 173.984 174.600 0.032 0.000 1.127 263 S CA -0.750 57.449 58.200 -0.002 0.000 0.863 263 S CB 2.265 65.479 63.200 0.023 0.000 1.121 263 S HN 0.975 nan 8.310 nan 0.000 0.479 264 C N -0.191 119.157 119.300 0.081 0.000 3.306 264 C HA 0.871 5.329 4.460 -0.003 0.000 0.335 264 C C -1.306 173.728 174.990 0.072 0.000 1.382 264 C CA -0.817 58.199 59.018 -0.004 0.000 1.254 264 C CB 0.971 28.609 27.740 -0.169 0.000 1.555 264 C HN 1.269 nan 8.230 nan 0.000 0.463 265 R N 0.449 120.923 120.500 -0.042 0.000 2.621 265 R HA 0.661 4.999 4.340 -0.003 0.000 0.284 265 R C -1.957 174.292 176.300 -0.085 0.000 0.998 265 R CA -0.522 55.614 56.100 0.059 0.000 0.895 265 R CB 1.342 31.679 30.300 0.062 0.000 1.195 265 R HN 0.754 nan 8.270 nan 0.000 0.450 266 F N 4.456 124.452 119.950 0.076 0.000 2.424 266 F HA 0.265 4.790 4.527 -0.003 0.000 0.356 266 F C 0.740 176.569 175.800 0.050 0.000 1.110 266 F CA -0.220 57.811 58.000 0.053 0.000 1.161 266 F CB 1.443 40.494 39.000 0.085 0.000 1.115 266 F HN 0.213 nan 8.300 nan 0.000 0.507 267 V N 0.000 119.998 119.914 0.141 0.000 2.409 267 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 267 V CA 0.000 62.361 62.300 0.102 0.000 1.235 267 V CB 0.000 31.854 31.823 0.051 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556