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 2eb5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ AXSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIXX DATA SEQUENCE XXXXXXKVFD 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 F N 1.209 121.170 119.950 0.018 0.000 2.535 2 F HA 0.142 4.668 4.527 -0.002 0.000 0.332 2 F C 1.157 176.775 175.800 -0.302 0.000 1.208 2 F CA 0.118 58.007 58.000 -0.185 0.000 1.330 2 F CB -0.014 38.784 39.000 -0.337 0.000 1.167 2 F HN 0.469 nan 8.300 nan 0.000 0.597 3 D N 1.118 121.500 120.400 -0.031 0.000 2.449 3 D HA -0.090 4.550 4.640 -0.001 0.000 0.236 3 D C 1.118 177.284 176.300 -0.224 0.000 1.149 3 D CA 0.122 54.050 54.000 -0.119 0.000 0.878 3 D CB 0.652 41.364 40.800 -0.147 0.000 1.198 3 D HN 0.599 nan 8.370 nan 0.000 0.446 4 K N 2.468 122.831 120.400 -0.061 0.000 2.211 4 K HA -0.195 4.124 4.320 -0.001 0.000 0.204 4 K C 1.790 178.479 176.600 0.149 0.000 1.047 4 K CA 1.241 57.587 56.287 0.098 0.000 0.935 4 K CB -0.053 32.559 32.500 0.188 0.000 0.728 4 K HN 0.547 nan 8.250 nan 0.000 0.452 5 H N -1.244 117.801 119.070 -0.041 0.000 2.387 5 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 5 H C 1.743 177.038 175.328 -0.055 0.000 1.099 5 H CA 1.395 57.425 56.048 -0.030 0.000 1.315 5 H CB 0.204 29.948 29.762 -0.030 0.000 1.380 5 H HN 0.266 nan 8.280 nan 0.000 0.513 6 T N -0.556 114.000 114.554 0.004 0.000 2.812 6 T HA -0.113 4.236 4.350 -0.001 0.000 0.264 6 T C 1.555 176.219 174.700 -0.061 0.000 1.042 6 T CA 1.132 63.171 62.100 -0.101 0.000 1.140 6 T CB -0.297 68.412 68.868 -0.265 0.000 0.870 6 T HN 0.579 nan 8.240 nan 0.000 0.445 7 H N 0.650 119.754 119.070 0.056 0.000 2.352 7 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 7 H C 2.602 177.936 175.328 0.011 0.000 1.097 7 H CA 1.412 57.483 56.048 0.039 0.000 1.311 7 H CB -0.185 29.625 29.762 0.080 0.000 1.377 7 H HN 0.225 nan 8.280 nan 0.000 0.504 8 T N 1.361 116.005 114.554 0.149 0.000 2.708 8 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 8 T C 2.049 176.759 174.700 0.018 0.000 1.037 8 T CA 1.207 63.353 62.100 0.078 0.000 1.146 8 T CB -0.367 68.535 68.868 0.057 0.000 0.865 8 T HN 0.121 nan 8.240 nan 0.000 0.435 9 L N 1.177 122.402 121.223 0.002 0.000 2.042 9 L HA -0.007 4.333 4.340 -0.001 0.000 0.210 9 L C 2.134 178.975 176.870 -0.048 0.000 1.076 9 L CA 1.564 56.392 54.840 -0.020 0.000 0.749 9 L CB -0.719 41.338 42.059 -0.002 0.000 0.893 9 L HN 0.281 nan 8.230 nan 0.000 0.432 10 I N -0.264 120.264 120.570 -0.070 0.000 2.226 10 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 10 I C 2.635 178.652 176.117 -0.167 0.000 1.100 10 I CA 1.224 62.455 61.300 -0.117 0.000 1.374 10 I CB -0.754 37.145 38.000 -0.168 0.000 1.057 10 I HN 0.389 nan 8.210 nan 0.000 0.413 11 A N 0.246 122.988 122.820 -0.129 0.000 1.908 11 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 11 A C 2.264 179.643 177.584 -0.341 0.000 1.181 11 A CA 1.684 53.590 52.037 -0.218 0.000 0.627 11 A CB -0.658 18.350 19.000 0.014 0.000 0.818 11 A HN 0.486 nan 8.150 nan 0.000 0.445 12 Q N -0.904 118.797 119.800 -0.164 0.000 2.170 12 Q HA -0.142 4.197 4.340 -0.001 0.000 0.203 12 Q C 2.327 178.221 176.000 -0.176 0.000 0.976 12 Q CA 1.448 57.173 55.803 -0.129 0.000 0.858 12 Q CB -0.132 28.572 28.738 -0.057 0.000 0.907 12 Q HN 0.633 nan 8.270 nan 0.000 0.433 13 R N 0.095 120.484 120.500 -0.185 0.000 2.090 13 R HA -0.031 4.308 4.340 -0.001 0.000 0.228 13 R C 2.269 178.412 176.300 -0.261 0.000 1.110 13 R CA 0.739 56.742 56.100 -0.162 0.000 0.973 13 R CB -0.163 30.078 30.300 -0.099 0.000 0.869 13 R HN 0.210 nan 8.270 nan 0.000 0.440 14 L N 0.503 121.449 121.223 -0.461 0.000 2.012 14 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 14 L C 2.073 178.478 176.870 -0.775 0.000 1.073 14 L CA 1.541 55.925 54.840 -0.760 0.000 0.748 14 L CB -0.448 40.843 42.059 -1.279 0.000 0.891 14 L HN 0.169 nan 8.230 nan 0.000 0.431 15 D N -0.559 119.378 120.400 -0.772 0.000 2.123 15 D HA -0.281 4.358 4.640 -0.001 0.000 0.196 15 D C 2.224 178.525 176.300 0.002 0.000 0.992 15 D CA 1.397 55.332 54.000 -0.108 0.000 0.833 15 D CB 0.082 40.923 40.800 0.069 0.000 0.954 15 D HN 0.256 nan 8.370 nan 0.000 0.455 16 Q N -0.510 119.246 119.800 -0.073 0.000 2.079 16 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 16 Q C 2.069 178.053 176.000 -0.026 0.000 0.974 16 Q CA 1.463 57.248 55.803 -0.030 0.000 0.840 16 Q CB -0.216 28.497 28.738 -0.042 0.000 0.898 16 Q HN 0.304 nan 8.270 nan 0.000 0.430 17 A N 1.096 123.877 122.820 -0.066 0.000 1.883 17 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 17 A C 1.939 179.527 177.584 0.007 0.000 1.186 17 A CA 1.866 53.875 52.037 -0.047 0.000 0.624 17 A CB -0.868 18.078 19.000 -0.089 0.000 0.822 17 A HN 0.670 nan 8.150 nan 0.000 0.444 18 E N -0.168 120.067 120.200 0.058 0.000 2.031 18 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 18 E C 2.023 178.673 176.600 0.084 0.000 0.994 18 E CA 1.531 58.019 56.400 0.146 0.000 0.800 18 E CB -0.145 29.766 29.700 0.351 0.000 0.752 18 E HN 0.617 nan 8.360 nan 0.000 0.447 19 K N -0.302 120.145 120.400 0.078 0.000 2.057 19 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 19 K C 2.130 178.739 176.600 0.014 0.000 1.049 19 K CA 1.199 57.511 56.287 0.042 0.000 0.931 19 K CB 0.030 32.558 32.500 0.046 0.000 0.714 19 K HN 0.154 nan 8.250 nan 0.000 0.440 20 Q N 0.424 120.231 119.800 0.012 0.000 2.403 20 Q HA 0.052 4.391 4.340 -0.001 0.000 0.203 20 Q C -0.279 175.721 176.000 0.001 0.000 0.932 20 Q CA 0.229 56.034 55.803 0.003 0.000 0.945 20 Q CB 0.445 29.184 28.738 0.001 0.000 1.045 20 Q HN 0.139 nan 8.270 nan 0.000 0.511 21 R N 1.454 121.956 120.500 0.004 0.000 3.405 21 R HA -0.148 4.191 4.340 -0.001 0.000 0.258 21 R C -0.841 175.457 176.300 -0.003 0.000 1.030 21 R CA 0.641 56.745 56.100 0.007 0.000 0.691 21 R CB -1.700 28.602 30.300 0.004 0.000 1.093 21 R HN 0.078 nan 8.270 nan 0.000 0.448 22 E N 0.682 120.874 120.200 -0.013 0.000 2.244 22 E HA 0.187 4.536 4.350 -0.001 0.000 0.260 22 E C -0.204 176.360 176.600 -0.060 0.000 0.884 22 E CA -0.684 55.699 56.400 -0.028 0.000 0.777 22 E CB 1.299 30.994 29.700 -0.007 0.000 1.197 22 E HN 0.237 nan 8.360 nan 0.000 0.416 23 Q N 1.873 121.589 119.800 -0.140 0.000 2.392 23 Q HA 0.308 4.647 4.340 -0.001 0.000 0.262 23 Q C 0.759 176.690 176.000 -0.115 0.000 1.003 23 Q CA 0.012 55.680 55.803 -0.226 0.000 0.888 23 Q CB 0.963 29.357 28.738 -0.573 0.000 1.260 23 Q HN 0.561 nan 8.270 nan 0.000 0.435 24 I N -2.051 118.489 120.570 -0.049 0.000 2.918 24 I HA 0.489 4.658 4.170 -0.001 0.000 0.316 24 I C 0.088 176.297 176.117 0.154 0.000 1.001 24 I CA -1.168 60.161 61.300 0.049 0.000 1.142 24 I CB 1.137 39.139 38.000 0.005 0.000 1.356 24 I HN 0.463 nan 8.210 nan 0.000 0.524 25 R N 2.228 122.821 120.500 0.156 0.000 2.590 25 R HA 0.329 4.669 4.340 -0.001 0.000 0.274 25 R C -0.014 176.356 176.300 0.118 0.000 1.061 25 R CA 0.013 56.201 56.100 0.147 0.000 1.081 25 R CB 0.697 31.043 30.300 0.076 0.000 0.984 25 R HN 0.903 nan 8.270 nan 0.000 0.448 26 A N 4.920 127.812 122.820 0.119 0.000 2.591 26 A HA -0.086 4.234 4.320 -0.001 0.000 0.244 26 A C 1.430 179.090 177.584 0.126 0.000 1.031 26 A CA 0.246 52.348 52.037 0.108 0.000 0.767 26 A CB -0.169 18.892 19.000 0.101 0.000 0.942 26 A HN 0.914 nan 8.150 nan 0.000 0.514 27 I N 2.698 123.349 120.570 0.136 0.000 2.264 27 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 27 I C 2.602 178.879 176.117 0.266 0.000 1.111 27 I CA 2.022 63.443 61.300 0.202 0.000 1.382 27 I CB -0.214 37.856 38.000 0.116 0.000 1.060 27 I HN 0.846 nan 8.210 nan 0.000 0.418 28 S N 0.632 116.458 115.700 0.211 0.000 2.474 28 S HA -0.030 4.439 4.470 -0.001 0.000 0.235 28 S C 1.849 176.549 174.600 0.166 0.000 0.997 28 S CA 0.677 59.008 58.200 0.219 0.000 0.949 28 S CB -0.551 62.804 63.200 0.258 0.000 0.766 28 S HN 0.442 nan 8.310 nan 0.000 0.517 29 L N 0.841 122.141 121.223 0.129 0.000 2.162 29 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 29 L C 1.974 178.860 176.870 0.026 0.000 1.086 29 L CA 0.999 55.882 54.840 0.071 0.000 0.778 29 L CB -0.445 41.645 42.059 0.051 0.000 0.928 29 L HN 0.209 nan 8.230 nan 0.000 0.446 30 D N -0.733 119.687 120.400 0.034 0.000 2.234 30 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 30 D C 0.052 176.122 176.300 -0.383 0.000 0.962 30 D CA 1.173 55.081 54.000 -0.155 0.000 0.855 30 D CB 0.222 40.950 40.800 -0.121 0.000 0.951 30 D HN 0.261 nan 8.370 nan 0.000 0.500 31 Y N -0.669 119.646 120.300 0.024 0.000 2.658 31 Y HA 0.269 4.818 4.550 -0.001 0.000 0.362 31 Y C -1.782 174.175 175.900 0.096 0.000 1.017 31 Y CA -1.791 56.339 58.100 0.049 0.000 1.134 31 Y CB 1.718 40.235 38.460 0.095 0.000 1.144 31 Y HN -0.105 nan 8.280 nan 0.000 0.655 32 P HA -0.154 nan 4.420 nan 0.000 0.221 32 P C 0.602 177.960 177.300 0.096 0.000 1.145 32 P CA 1.523 64.686 63.100 0.105 0.000 0.795 32 P CB 0.396 32.130 31.700 0.058 0.000 0.775 33 E N -1.070 119.214 120.200 0.140 0.000 2.479 33 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 33 E C 0.832 177.425 176.600 -0.011 0.000 1.049 33 E CA -0.525 55.928 56.400 0.088 0.000 0.870 33 E CB -0.084 29.697 29.700 0.134 0.000 0.944 33 E HN 0.286 nan 8.360 nan 0.000 0.492 34 I N 2.875 123.463 120.570 0.030 0.000 2.919 34 I HA -0.113 4.056 4.170 -0.001 0.000 0.303 34 I C 0.591 176.266 176.117 -0.737 0.000 1.221 34 I CA 0.724 61.864 61.300 -0.266 0.000 1.444 34 I CB 0.573 38.529 38.000 -0.074 0.000 1.331 34 I HN 0.031 nan 8.210 nan 0.000 0.572 35 T N 3.991 118.138 114.554 -0.679 0.000 2.949 35 T HA 0.296 4.645 4.350 -0.001 0.000 0.287 35 T C 0.985 175.463 174.700 -0.369 0.000 1.034 35 T CA -0.691 61.059 62.100 -0.583 0.000 1.018 35 T CB 1.547 70.243 68.868 -0.285 0.000 1.135 35 T HN 0.641 nan 8.240 nan 0.000 0.532 36 I N 0.451 121.059 120.570 0.063 0.000 2.361 36 I HA -0.100 4.069 4.170 -0.001 0.000 0.251 36 I C 2.184 178.412 176.117 0.184 0.000 1.133 36 I CA 1.576 63.058 61.300 0.303 0.000 1.413 36 I CB -0.118 38.117 38.000 0.391 0.000 1.073 36 I HN 0.765 nan 8.210 nan 0.000 0.424 37 E N 0.673 120.933 120.200 0.100 0.000 2.106 37 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 37 E C 1.844 178.433 176.600 -0.019 0.000 0.984 37 E CA 1.379 57.838 56.400 0.099 0.000 0.806 37 E CB -0.214 29.517 29.700 0.053 0.000 0.750 37 E HN 0.500 nan 8.360 nan 0.000 0.458 38 D N 0.199 120.512 120.400 -0.145 0.000 2.097 38 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 38 D C 1.910 178.077 176.300 -0.223 0.000 0.989 38 D CA 1.431 55.293 54.000 -0.231 0.000 0.827 38 D CB -0.208 40.367 40.800 -0.376 0.000 0.966 38 D HN 0.195 nan 8.370 nan 0.000 0.456 39 A N 0.515 123.248 122.820 -0.146 0.000 1.883 39 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 39 A C 2.086 179.515 177.584 -0.258 0.000 1.186 39 A CA 1.314 53.252 52.037 -0.164 0.000 0.624 39 A CB -1.163 17.766 19.000 -0.119 0.000 0.822 39 A HN 0.231 nan 8.150 nan 0.000 0.444 40 Y N -0.115 120.123 120.300 -0.104 0.000 2.224 40 Y HA -0.064 4.485 4.550 -0.001 0.000 0.289 40 Y C 2.896 178.687 175.900 -0.182 0.000 1.146 40 Y CA 0.722 58.731 58.100 -0.151 0.000 1.182 40 Y CB -0.615 37.764 38.460 -0.135 0.000 0.983 40 Y HN 0.337 nan 8.280 nan 0.000 0.524 41 A N -0.462 122.278 122.820 -0.134 0.000 1.902 41 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 41 A C 2.419 179.846 177.584 -0.262 0.000 1.181 41 A CA 1.924 53.772 52.037 -0.316 0.000 0.623 41 A CB -1.190 17.333 19.000 -0.795 0.000 0.818 41 A HN 0.239 nan 8.150 nan 0.000 0.443 42 V N 0.042 119.811 119.914 -0.241 0.000 2.295 42 V HA -0.337 3.782 4.120 -0.001 0.000 0.246 42 V C 2.738 178.865 176.094 0.056 0.000 1.049 42 V CA 2.382 64.655 62.300 -0.044 0.000 1.024 42 V CB -0.841 30.965 31.823 -0.028 0.000 0.648 42 V HN 0.782 nan 8.190 nan 0.000 0.447 43 Q N -0.055 119.767 119.800 0.037 0.000 2.061 43 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 43 Q C 2.513 178.587 176.000 0.124 0.000 0.984 43 Q CA 1.937 57.811 55.803 0.119 0.000 0.846 43 Q CB -0.104 28.668 28.738 0.058 0.000 0.902 43 Q HN 0.549 nan 8.270 nan 0.000 0.421 44 R N -0.078 120.459 120.500 0.062 0.000 2.091 44 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 44 R C 2.253 178.598 176.300 0.076 0.000 1.136 44 R CA 1.350 57.474 56.100 0.040 0.000 0.959 44 R CB -0.125 30.155 30.300 -0.033 0.000 0.856 44 R HN 0.319 nan 8.270 nan 0.000 0.437 45 E N -0.208 120.051 120.200 0.098 0.000 2.077 45 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 45 E C 1.594 178.322 176.600 0.213 0.000 0.989 45 E CA 0.856 57.337 56.400 0.136 0.000 0.800 45 E CB -0.261 29.521 29.700 0.137 0.000 0.746 45 E HN 0.394 nan 8.360 nan 0.000 0.452 46 W N 1.563 122.870 121.300 0.012 0.000 2.381 46 W HA -0.136 4.524 4.660 0.000 0.000 0.301 46 W C 2.083 178.611 176.519 0.015 0.000 1.205 46 W CA 0.872 58.225 57.345 0.013 0.000 1.285 46 W CB -0.683 28.782 29.460 0.008 0.000 1.133 46 W HN -0.180 nan 8.180 nan 0.000 0.521 47 V N 1.361 121.312 119.914 0.062 0.000 2.287 47 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 47 V C 2.575 178.662 176.094 -0.010 0.000 1.053 47 V CA 2.419 64.677 62.300 -0.070 0.000 1.027 47 V CB -0.883 30.914 31.823 -0.043 0.000 0.646 47 V HN 0.098 nan 8.190 nan 0.000 0.447 48 R N -0.535 119.992 120.500 0.044 0.000 2.083 48 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 48 R C 2.357 178.691 176.300 0.058 0.000 1.137 48 R CA 1.898 58.026 56.100 0.047 0.000 0.951 48 R CB -0.588 29.749 30.300 0.061 0.000 0.851 48 R HN 0.468 nan 8.270 nan 0.000 0.434 49 L N 1.333 122.618 121.223 0.104 0.000 1.989 49 L HA -0.266 4.074 4.340 -0.001 0.000 0.211 49 L C 1.972 178.895 176.870 0.088 0.000 1.071 49 L CA 1.792 56.706 54.840 0.124 0.000 0.749 49 L CB -0.139 42.056 42.059 0.225 0.000 0.890 49 L HN 0.098 nan 8.230 nan 0.000 0.431 50 K N -0.274 120.157 120.400 0.052 0.000 2.148 50 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 50 K C 1.992 178.581 176.600 -0.019 0.000 1.050 50 K CA 1.497 57.778 56.287 -0.010 0.000 0.942 50 K CB -0.138 32.278 32.500 -0.141 0.000 0.724 50 K HN 0.394 nan 8.250 nan 0.000 0.446 51 I N 0.838 121.395 120.570 -0.021 0.000 2.315 51 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 51 I C 2.398 178.515 176.117 -0.001 0.000 1.117 51 I CA 0.832 62.122 61.300 -0.017 0.000 1.404 51 I CB -0.335 37.655 38.000 -0.017 0.000 1.071 51 I HN 0.125 nan 8.210 nan 0.000 0.419 52 A N 0.224 123.053 122.820 0.014 0.000 2.019 52 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 52 A C 2.127 179.721 177.584 0.016 0.000 1.164 52 A CA 1.505 53.553 52.037 0.019 0.000 0.644 52 A CB -0.525 18.493 19.000 0.030 0.000 0.805 52 A HN 0.444 nan 8.150 nan 0.000 0.449 53 E N -1.913 118.298 120.200 0.018 0.000 2.482 53 E HA 0.176 4.525 4.350 -0.001 0.000 0.196 53 E C 1.153 177.756 176.600 0.004 0.000 1.047 53 E CA 0.376 56.785 56.400 0.015 0.000 0.869 53 E CB -0.068 29.646 29.700 0.024 0.000 0.836 53 E HN 0.754 nan 8.360 nan 0.000 0.520 54 G N 1.192 109.990 108.800 -0.003 0.000 2.192 54 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.193 54 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.193 54 G C 0.178 175.066 174.900 -0.021 0.000 0.999 54 G CA -0.549 44.544 45.100 -0.011 0.000 0.659 54 G HN -0.032 nan 8.290 nan 0.000 0.503 55 R N 0.590 121.075 120.500 -0.026 0.000 2.615 55 R HA 0.595 4.934 4.340 -0.001 0.000 0.270 55 R C -0.355 175.921 176.300 -0.040 0.000 1.081 55 R CA 0.285 56.362 56.100 -0.039 0.000 1.154 55 R CB 0.361 30.629 30.300 -0.054 0.000 1.063 55 R HN 0.182 nan 8.270 nan 0.000 0.519 56 T N 1.602 116.129 114.554 -0.046 0.000 2.861 56 T HA 0.239 4.588 4.350 -0.001 0.000 0.287 56 T C -0.387 174.279 174.700 -0.056 0.000 1.003 56 T CA -0.739 61.332 62.100 -0.049 0.000 0.977 56 T CB 1.672 70.507 68.868 -0.055 0.000 0.996 56 T HN 0.299 nan 8.240 nan 0.000 0.448 57 L N 3.784 124.971 121.223 -0.061 0.000 2.477 57 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 57 L C 0.977 177.800 176.870 -0.079 0.000 1.157 57 L CA 0.583 55.375 54.840 -0.081 0.000 0.889 57 L CB 0.209 42.215 42.059 -0.088 0.000 1.158 57 L HN 0.446 nan 8.230 nan 0.000 0.473 58 K N 3.589 123.950 120.400 -0.064 0.000 2.360 58 K HA 0.491 4.810 4.320 -0.001 0.000 0.196 58 K C 0.542 177.125 176.600 -0.030 0.000 1.049 58 K CA 0.595 56.831 56.287 -0.084 0.000 1.049 58 K CB 0.984 33.369 32.500 -0.192 0.000 0.881 58 K HN 0.859 nan 8.250 nan 0.000 0.542 59 G N -0.374 108.397 108.800 -0.048 0.000 2.455 59 G HA2 0.179 4.138 3.960 -0.001 0.000 0.223 59 G HA3 0.179 4.138 3.960 -0.001 0.000 0.223 59 G C -1.502 173.245 174.900 -0.255 0.000 1.226 59 G CA -0.758 44.326 45.100 -0.027 0.000 0.948 59 G HN 0.111 nan 8.290 nan 0.000 0.478 60 H N -0.355 118.788 119.070 0.123 0.000 3.008 60 H HA 0.587 5.141 4.556 -0.002 0.000 0.354 60 H C -0.830 174.583 175.328 0.143 0.000 1.252 60 H CA -0.475 55.648 56.048 0.125 0.000 1.117 60 H CB 2.367 32.189 29.762 0.100 0.000 1.857 60 H HN 0.731 nan 8.280 nan 0.000 0.547 61 K N 0.521 121.098 120.400 0.295 0.000 2.328 61 K HA 0.616 4.936 4.320 -0.001 0.000 0.246 61 K C -1.173 175.604 176.600 0.296 0.000 0.955 61 K CA -0.674 55.755 56.287 0.237 0.000 0.817 61 K CB 1.458 34.047 32.500 0.148 0.000 1.208 61 K HN 0.294 nan 8.250 nan 0.000 0.432 62 I N 1.164 121.884 120.570 0.250 0.000 2.377 62 I HA 0.632 4.801 4.170 -0.001 0.000 0.293 62 I C 0.365 176.567 176.117 0.142 0.000 0.987 62 I CA -0.065 61.388 61.300 0.254 0.000 1.185 62 I CB 2.015 40.134 38.000 0.198 0.000 1.341 62 I HN 0.881 nan 8.210 nan 0.000 0.455 63 G N 4.388 113.257 108.800 0.116 0.000 3.042 63 G HA2 0.644 4.603 3.960 -0.001 0.000 0.278 63 G HA3 0.644 4.603 3.960 -0.001 0.000 0.278 63 G C -0.038 174.856 174.900 -0.010 0.000 1.371 63 G CA -0.945 44.184 45.100 0.048 0.000 1.009 63 G HN 0.637 nan 8.290 nan 0.000 0.523 64 L N -0.553 120.658 121.223 -0.020 0.000 4.001 64 L HA -0.285 4.055 4.340 -0.001 0.000 0.413 64 L C 2.310 179.136 176.870 -0.073 0.000 1.185 64 L CA 0.739 55.553 54.840 -0.043 0.000 0.963 64 L CB -2.334 39.701 42.059 -0.040 0.000 1.976 64 L HN 0.836 nan 8.230 nan 0.000 0.939 65 T N -6.183 108.329 114.554 -0.070 0.000 2.812 65 T HA -0.119 4.230 4.350 -0.001 0.000 0.264 65 T C 1.744 176.405 174.700 -0.065 0.000 1.042 65 T CA 1.308 63.352 62.100 -0.092 0.000 1.140 65 T CB -0.001 68.832 68.868 -0.060 0.000 0.870 65 T HN 0.365 nan 8.240 nan 0.000 0.445 66 S N 1.783 117.461 115.700 -0.037 0.000 2.348 66 S HA -0.046 4.423 4.470 -0.001 0.000 0.221 66 S C 2.115 176.691 174.600 -0.039 0.000 1.033 66 S CA 1.320 59.502 58.200 -0.030 0.000 1.010 66 S CB -0.320 62.870 63.200 -0.018 0.000 0.891 66 S HN 0.558 nan 8.310 nan 0.000 0.442 67 K N 1.337 121.712 120.400 -0.043 0.000 2.063 67 K HA -0.026 4.293 4.320 -0.001 0.000 0.208 67 K C 2.342 178.912 176.600 -0.051 0.000 1.048 67 K CA 1.139 57.399 56.287 -0.044 0.000 0.928 67 K CB -0.355 32.118 32.500 -0.045 0.000 0.713 67 K HN 0.333 nan 8.250 nan 0.000 0.442 68 A N 0.882 123.662 122.820 -0.067 0.000 1.940 68 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 68 A C 2.063 179.608 177.584 -0.066 0.000 1.176 68 A CA 1.766 53.756 52.037 -0.078 0.000 0.631 68 A CB -0.420 18.502 19.000 -0.129 0.000 0.814 68 A HN 0.215 nan 8.150 nan 0.000 0.446 69 M N -0.239 119.323 119.600 -0.062 0.000 2.248 69 M HA -0.017 4.462 4.480 -0.001 0.000 0.265 69 M C 1.094 177.372 176.300 -0.036 0.000 1.079 69 M CA 0.546 55.816 55.300 -0.050 0.000 1.150 69 M CB -0.214 32.355 32.600 -0.050 0.000 1.366 69 M HN 0.587 nan 8.290 nan 0.000 0.433 70 Q N 1.595 121.375 119.800 -0.033 0.000 2.300 70 Q HA 0.432 4.771 4.340 -0.001 0.000 0.280 70 Q C -0.244 175.743 176.000 -0.022 0.000 1.033 70 Q CA -0.351 55.437 55.803 -0.025 0.000 0.903 70 Q CB 0.644 29.368 28.738 -0.024 0.000 1.195 70 Q HN 0.270 nan 8.270 nan 0.000 0.386 74 Q N 0.784 120.568 119.800 -0.027 0.000 2.451 74 Q HA 0.233 4.572 4.340 -0.001 0.000 0.206 74 Q C 0.742 176.724 176.000 -0.030 0.000 0.947 74 Q CA 0.289 56.078 55.803 -0.023 0.000 0.937 74 Q CB -0.003 28.724 28.738 -0.018 0.000 1.025 74 Q HN 0.755 nan 8.270 nan 0.000 0.511 75 I N 0.739 121.283 120.570 -0.043 0.000 2.598 75 I HA -0.089 4.081 4.170 -0.001 0.000 0.284 75 I C 1.077 177.179 176.117 -0.027 0.000 1.140 75 I CA 0.305 61.577 61.300 -0.046 0.000 1.420 75 I CB 0.947 38.910 38.000 -0.062 0.000 1.387 75 I HN 0.001 nan 8.210 nan 0.000 0.553 76 S N 4.896 120.593 115.700 -0.005 0.000 2.503 76 S HA 0.158 4.627 4.470 -0.001 0.000 0.215 76 S C 0.263 174.867 174.600 0.008 0.000 1.003 76 S CA 0.217 58.422 58.200 0.009 0.000 0.910 76 S CB -0.193 63.027 63.200 0.033 0.000 0.790 76 S HN 0.860 nan 8.310 nan 0.000 0.514 77 E N -0.074 120.132 120.200 0.010 0.000 2.445 77 E HA 0.608 4.957 4.350 -0.001 0.000 0.279 77 E C -3.383 173.156 176.600 -0.102 0.000 1.018 77 E CA -2.464 53.914 56.400 -0.037 0.000 0.816 77 E CB 0.582 30.362 29.700 0.133 0.000 1.356 77 E HN -0.021 nan 8.360 nan 0.000 0.462 78 P HA 0.105 nan 4.420 nan 0.000 0.274 78 P C -0.923 176.385 177.300 0.014 0.000 1.260 78 P CA -0.021 62.863 63.100 -0.359 0.000 0.793 78 P CB 0.293 31.513 31.700 -0.799 0.000 1.048 79 D N -1.165 119.318 120.400 0.138 0.000 2.494 79 D HA 0.427 5.067 4.640 -0.001 0.000 0.259 79 D C -0.927 175.706 176.300 0.555 0.000 1.109 79 D CA -0.628 53.599 54.000 0.379 0.000 1.040 79 D CB 0.511 41.400 40.800 0.149 0.000 1.175 79 D HN 0.516 nan 8.370 nan 0.000 0.584 80 Y N -3.565 117.057 120.300 0.537 0.000 2.588 80 Y HA 0.772 5.322 4.550 -0.001 0.000 0.343 80 Y C -0.419 175.692 175.900 0.352 0.000 1.065 80 Y CA -1.234 57.111 58.100 0.408 0.000 1.038 80 Y CB 1.599 40.273 38.460 0.358 0.000 1.297 80 Y HN 0.667 nan 8.280 nan 0.000 0.467 81 G N -0.018 109.060 108.800 0.462 0.000 2.727 81 G HA2 0.702 4.661 3.960 -0.001 0.000 0.289 81 G HA3 0.702 4.661 3.960 -0.001 0.000 0.289 81 G C -1.938 173.162 174.900 0.333 0.000 1.418 81 G CA -0.781 44.508 45.100 0.315 0.000 0.818 81 G HN 1.085 nan 8.290 nan 0.000 0.486 82 A N -0.199 122.709 122.820 0.147 0.000 2.304 82 A HA 0.750 5.069 4.320 -0.001 0.000 0.323 82 A C -0.360 177.172 177.584 -0.086 0.000 1.195 82 A CA -0.505 51.515 52.037 -0.029 0.000 0.826 82 A CB 0.651 19.609 19.000 -0.070 0.000 1.184 82 A HN 0.591 nan 8.150 nan 0.000 0.496 83 L N 3.389 124.546 121.223 -0.110 0.000 2.264 83 L HA 0.415 4.754 4.340 -0.001 0.000 0.289 83 L C -0.499 176.386 176.870 0.026 0.000 1.044 83 L CA -0.161 54.668 54.840 -0.018 0.000 0.807 83 L CB 0.776 42.892 42.059 0.095 0.000 1.192 83 L HN 0.582 nan 8.230 nan 0.000 0.425 84 L N 2.332 123.569 121.223 0.022 0.000 2.344 84 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 84 L C 1.287 178.239 176.870 0.137 0.000 1.035 84 L CA -0.789 54.063 54.840 0.020 0.000 0.807 84 L CB 1.497 43.514 42.059 -0.070 0.000 1.237 84 L HN 0.660 nan 8.230 nan 0.000 0.442 85 D N 0.784 121.217 120.400 0.055 0.000 2.158 85 D HA -0.272 4.367 4.640 -0.001 0.000 0.197 85 D C 0.942 177.281 176.300 0.065 0.000 0.995 85 D CA 1.798 55.818 54.000 0.033 0.000 0.846 85 D CB -0.262 40.501 40.800 -0.063 0.000 0.941 85 D HN 0.760 nan 8.370 nan 0.000 0.456 86 D N 0.080 120.476 120.400 -0.006 0.000 2.363 86 D HA -0.102 4.538 4.640 -0.001 0.000 0.226 86 D C 1.899 178.121 176.300 -0.129 0.000 1.020 86 D CA 0.096 54.047 54.000 -0.081 0.000 0.892 86 D CB -0.532 40.225 40.800 -0.073 0.000 0.900 86 D HN 0.335 nan 8.370 nan 0.000 0.531 87 M N -0.773 118.796 119.600 -0.053 0.000 2.558 87 M HA 0.129 4.608 4.480 -0.001 0.000 0.255 87 M C -0.109 176.000 176.300 -0.318 0.000 1.113 87 M CA 0.324 55.543 55.300 -0.136 0.000 1.097 87 M CB 0.043 32.526 32.600 -0.196 0.000 1.426 87 M HN -0.159 nan 8.290 nan 0.000 0.488 88 F N -0.032 119.705 119.950 -0.354 0.000 2.404 88 F HA 0.400 4.928 4.527 0.002 0.000 0.345 88 F C -0.291 175.141 175.800 -0.613 0.000 1.110 88 F CA -0.507 57.298 58.000 -0.325 0.000 1.130 88 F CB 0.606 39.451 39.000 -0.258 0.000 1.129 88 F HN -0.191 nan 8.300 nan 0.000 0.500 89 F N 1.591 121.507 119.950 -0.058 0.000 2.546 89 F HA 0.398 4.925 4.527 0.001 0.000 0.320 89 F C 0.246 175.960 175.800 -0.144 0.000 1.076 89 F CA -1.093 56.837 58.000 -0.116 0.000 0.928 89 F CB 1.167 40.119 39.000 -0.079 0.000 1.189 89 F HN 0.342 nan 8.300 nan 0.000 0.465 90 H N 0.405 119.593 119.070 0.196 0.000 2.629 90 H HA 0.045 4.600 4.556 -0.002 0.000 0.357 90 H C -0.637 174.738 175.328 0.079 0.000 1.121 90 H CA -0.362 55.748 56.048 0.104 0.000 1.406 90 H CB 1.030 30.830 29.762 0.063 0.000 1.456 90 H HN 0.541 nan 8.280 nan 0.000 0.579 91 D N 0.419 120.916 120.400 0.162 0.000 2.583 91 D HA 0.013 4.653 4.640 -0.001 0.000 0.232 91 D C 1.217 177.564 176.300 0.078 0.000 1.128 91 D CA 1.676 55.726 54.000 0.082 0.000 0.859 91 D CB 0.157 40.986 40.800 0.048 0.000 1.169 91 D HN 0.843 nan 8.370 nan 0.000 0.481 92 G N 2.429 111.257 108.800 0.047 0.000 2.148 92 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 92 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 92 G C 0.359 175.284 174.900 0.041 0.000 0.981 92 G CA 0.654 45.778 45.100 0.041 0.000 0.670 92 G HN 1.023 nan 8.290 nan 0.000 0.528 93 S N -0.425 115.306 115.700 0.050 0.000 2.672 93 S HA 0.631 5.100 4.470 -0.001 0.000 0.276 93 S C -0.327 174.251 174.600 -0.038 0.000 1.207 93 S CA -0.549 57.682 58.200 0.053 0.000 1.002 93 S CB 1.949 65.246 63.200 0.161 0.000 0.998 93 S HN 0.094 nan 8.310 nan 0.000 0.542 94 D N 1.150 121.537 120.400 -0.023 0.000 2.351 94 D HA 0.361 5.001 4.640 -0.001 0.000 0.251 94 D C -0.267 175.929 176.300 -0.173 0.000 1.137 94 D CA -0.028 53.923 54.000 -0.082 0.000 0.879 94 D CB 0.529 41.322 40.800 -0.012 0.000 1.181 94 D HN 0.401 nan 8.370 nan 0.000 0.448 95 I N 4.310 124.645 120.570 -0.390 0.000 2.378 95 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 95 I C -2.279 173.711 176.117 -0.212 0.000 0.992 95 I CA -2.577 58.365 61.300 -0.597 0.000 1.154 95 I CB 1.513 38.729 38.000 -1.306 0.000 1.315 95 I HN -0.004 nan 8.210 nan 0.000 0.448 96 P HA 0.166 nan 4.420 nan 0.000 0.279 96 P C 0.611 178.043 177.300 0.221 0.000 1.318 96 P CA -0.094 63.062 63.100 0.092 0.000 0.819 96 P CB 0.619 32.362 31.700 0.071 0.000 0.927 97 T N 1.313 116.041 114.554 0.290 0.000 2.759 97 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 97 T C 1.036 175.893 174.700 0.263 0.000 1.042 97 T CA 1.523 63.867 62.100 0.407 0.000 1.140 97 T CB -0.485 68.570 68.868 0.311 0.000 0.864 97 T HN 0.383 nan 8.240 nan 0.000 0.455 98 D N 0.675 121.151 120.400 0.125 0.000 2.309 98 D HA -0.044 4.596 4.640 -0.001 0.000 0.212 98 D C 2.022 178.298 176.300 -0.040 0.000 0.968 98 D CA 0.525 54.554 54.000 0.049 0.000 0.882 98 D CB -0.265 40.552 40.800 0.030 0.000 0.918 98 D HN 0.336 nan 8.370 nan 0.000 0.503 99 R N -0.696 119.702 120.500 -0.170 0.000 2.276 99 R HA -0.004 4.336 4.340 -0.001 0.000 0.203 99 R C -0.116 175.793 176.300 -0.652 0.000 1.017 99 R CA 0.374 56.188 56.100 -0.476 0.000 1.010 99 R CB 0.155 30.012 30.300 -0.737 0.000 0.900 99 R HN -0.011 nan 8.270 nan 0.000 0.469 100 F N -1.667 118.328 119.950 0.074 0.000 2.618 100 F HA 0.362 4.888 4.527 -0.002 0.000 0.332 100 F C 1.038 176.858 175.800 0.035 0.000 1.061 100 F CA -1.061 56.976 58.000 0.061 0.000 0.974 100 F CB 1.091 40.133 39.000 0.069 0.000 1.310 100 F HN -0.327 nan 8.300 nan 0.000 0.491 101 I N 0.028 120.735 120.570 0.228 0.000 3.098 101 I HA 0.058 4.227 4.170 -0.001 0.000 0.241 101 I C 0.264 176.424 176.117 0.071 0.000 1.081 101 I CA 0.352 61.714 61.300 0.103 0.000 1.487 101 I CB 0.220 38.254 38.000 0.056 0.000 1.366 101 I HN 0.329 nan 8.210 nan 0.000 0.463 102 V N -0.691 119.255 119.914 0.053 0.000 2.468 102 V HA 0.425 4.544 4.120 -0.001 0.000 0.256 102 V C -2.727 173.345 176.094 -0.036 0.000 0.998 102 V CA -1.605 60.697 62.300 0.003 0.000 1.114 102 V CB -0.449 31.370 31.823 -0.008 0.000 1.378 102 V HN 0.030 nan 8.190 nan 0.000 0.573 103 P HA 0.422 nan 4.420 nan 0.000 0.271 103 P C -0.525 176.633 177.300 -0.236 0.000 1.218 103 P CA 0.164 63.152 63.100 -0.187 0.000 0.780 103 P CB 1.152 32.670 31.700 -0.303 0.000 0.901 104 R N 1.754 122.112 120.500 -0.237 0.000 2.725 104 R HA 0.588 4.927 4.340 -0.001 0.000 0.277 104 R C -0.490 175.650 176.300 -0.268 0.000 0.987 104 R CA -1.037 54.931 56.100 -0.221 0.000 0.901 104 R CB 1.956 32.176 30.300 -0.133 0.000 1.207 104 R HN 0.416 nan 8.270 nan 0.000 0.463 105 I N 2.503 122.882 120.570 -0.319 0.000 2.359 105 I HA 0.306 4.475 4.170 -0.001 0.000 0.294 105 I C 0.117 176.100 176.117 -0.223 0.000 0.987 105 I CA -0.206 60.875 61.300 -0.365 0.000 1.225 105 I CB 1.666 39.218 38.000 -0.747 0.000 1.366 105 I HN 0.615 nan 8.210 nan 0.000 0.466 106 E N 4.610 124.693 120.200 -0.194 0.000 2.359 106 E HA 0.595 4.945 4.350 -0.001 0.000 0.266 106 E C -1.352 175.131 176.600 -0.194 0.000 0.920 106 E CA -0.896 55.400 56.400 -0.173 0.000 0.788 106 E CB 2.990 32.606 29.700 -0.141 0.000 1.279 106 E HN 0.193 nan 8.360 nan 0.000 0.438 107 V N 2.096 121.833 119.914 -0.295 0.000 2.384 107 V HA 0.323 4.442 4.120 -0.001 0.000 0.287 107 V C -0.246 175.515 176.094 -0.555 0.000 1.020 107 V CA -0.352 61.697 62.300 -0.418 0.000 0.850 107 V CB 1.048 32.468 31.823 -0.672 0.000 0.987 107 V HN 0.620 nan 8.190 nan 0.000 0.436 108 E N 4.531 124.650 120.200 -0.135 0.000 2.450 108 E HA 0.684 5.033 4.350 -0.001 0.000 0.272 108 E C -1.507 175.296 176.600 0.338 0.000 0.967 108 E CA -1.043 55.419 56.400 0.103 0.000 0.818 108 E CB 2.848 32.599 29.700 0.086 0.000 1.401 108 E HN 0.341 nan 8.360 nan 0.000 0.450 109 L N 0.625 122.039 121.223 0.318 0.000 2.342 109 L HA 0.759 5.098 4.340 -0.001 0.000 0.271 109 L C -0.578 176.302 176.870 0.017 0.000 1.008 109 L CA -0.903 53.995 54.840 0.097 0.000 0.818 109 L CB 1.840 43.905 42.059 0.010 0.000 1.296 109 L HN 0.607 nan 8.230 nan 0.000 0.427 110 A N 1.867 124.609 122.820 -0.130 0.000 2.355 110 A HA 0.842 5.162 4.320 -0.001 0.000 0.324 110 A C -1.340 176.073 177.584 -0.285 0.000 1.117 110 A CA -0.366 51.654 52.037 -0.028 0.000 0.785 110 A CB 0.898 19.927 19.000 0.049 0.000 1.254 110 A HN 0.497 nan 8.150 nan 0.000 0.453 111 F N 1.304 121.291 119.950 0.062 0.000 2.426 111 F HA 0.468 4.994 4.527 -0.003 0.000 0.348 111 F C 0.026 175.859 175.800 0.054 0.000 1.124 111 F CA -0.672 57.351 58.000 0.038 0.000 1.008 111 F CB 2.132 41.139 39.000 0.011 0.000 1.139 111 F HN 0.230 nan 8.300 nan 0.000 0.452 112 V N 5.419 125.435 119.914 0.170 0.000 2.364 112 V HA 0.272 4.391 4.120 -0.001 0.000 0.272 112 V C 0.130 176.302 176.094 0.129 0.000 1.036 112 V CA -0.677 61.709 62.300 0.143 0.000 0.880 112 V CB 1.069 32.980 31.823 0.146 0.000 0.991 112 V HN 0.558 nan 8.190 nan 0.000 0.460 113 L N 4.159 125.444 121.223 0.104 0.000 2.305 113 L HA 0.441 4.780 4.340 -0.001 0.000 0.281 113 L C 1.318 178.218 176.870 0.052 0.000 1.085 113 L CA -0.158 54.726 54.840 0.073 0.000 0.813 113 L CB 1.277 43.374 42.059 0.063 0.000 1.157 113 L HN 0.743 nan 8.230 nan 0.000 0.436 114 A N 3.728 126.567 122.820 0.032 0.000 2.044 114 A HA 0.148 4.467 4.320 -0.001 0.000 0.213 114 A C 0.733 178.327 177.584 0.017 0.000 1.169 114 A CA 0.699 52.749 52.037 0.021 0.000 0.724 114 A CB 0.229 19.228 19.000 -0.001 0.000 0.840 114 A HN 0.718 nan 8.150 nan 0.000 0.463 115 K N -0.163 120.247 120.400 0.016 0.000 2.477 115 K HA 0.451 4.770 4.320 -0.001 0.000 0.255 115 K C -3.086 173.521 176.600 0.011 0.000 0.952 115 K CA -2.289 54.005 56.287 0.012 0.000 0.826 115 K CB 2.364 34.870 32.500 0.010 0.000 1.331 115 K HN -0.039 nan 8.250 nan 0.000 0.437 116 P HA 0.211 nan 4.420 nan 0.000 0.274 116 P C -0.992 176.304 177.300 -0.008 0.000 1.237 116 P CA -0.319 62.782 63.100 0.002 0.000 0.793 116 P CB 0.759 32.458 31.700 -0.001 0.000 0.977 117 L N 1.792 123.003 121.223 -0.020 0.000 2.356 117 L HA 0.565 4.904 4.340 -0.001 0.000 0.277 117 L C 0.565 177.402 176.870 -0.055 0.000 0.996 117 L CA -0.534 54.285 54.840 -0.036 0.000 0.822 117 L CB 2.100 44.130 42.059 -0.048 0.000 1.256 117 L HN 0.355 nan 8.230 nan 0.000 0.413 118 R N 1.306 121.774 120.500 -0.053 0.000 2.561 118 R HA 0.650 4.989 4.340 -0.001 0.000 0.297 118 R C -0.012 176.243 176.300 -0.075 0.000 0.969 118 R CA -0.459 55.601 56.100 -0.066 0.000 0.879 118 R CB 2.027 32.298 30.300 -0.048 0.000 1.178 118 R HN 0.738 nan 8.270 nan 0.000 0.445 119 G N 2.185 110.924 108.800 -0.102 0.000 2.553 119 G HA2 0.202 4.161 3.960 -0.001 0.000 0.278 119 G HA3 0.202 4.161 3.960 -0.001 0.000 0.278 119 G C -1.707 173.141 174.900 -0.086 0.000 1.349 119 G CA -0.832 44.205 45.100 -0.106 0.000 1.037 119 G HN 0.567 nan 8.290 nan 0.000 0.508 120 P HA 0.123 nan 4.420 nan 0.000 0.261 120 P C 0.048 177.305 177.300 -0.072 0.000 1.268 120 P CA 0.181 63.224 63.100 -0.096 0.000 0.833 120 P CB 0.493 32.138 31.700 -0.092 0.000 1.231 121 N N -0.299 118.370 118.700 -0.052 0.000 2.467 121 N HA 0.066 4.805 4.740 -0.001 0.000 0.278 121 N C -0.411 175.088 175.510 -0.019 0.000 1.306 121 N CA -0.259 52.774 53.050 -0.029 0.000 0.905 121 N CB -0.120 38.357 38.487 -0.017 0.000 1.236 121 N HN 0.081 nan 8.380 nan 0.000 0.509 122 C N 2.111 121.388 119.300 -0.038 0.000 2.648 122 C HA 0.345 4.804 4.460 -0.001 0.000 0.419 122 C C 1.273 176.249 174.990 -0.023 0.000 1.352 122 C CA 0.191 59.189 59.018 -0.033 0.000 1.816 122 C CB -0.927 26.775 27.740 -0.064 0.000 2.598 122 C HN 0.553 nan 8.230 nan 0.000 0.598 123 T N 3.614 118.165 114.554 -0.005 0.000 2.940 123 T HA 0.365 4.714 4.350 -0.001 0.000 0.288 123 T C 0.809 175.420 174.700 -0.148 0.000 1.045 123 T CA -0.791 61.289 62.100 -0.032 0.000 1.018 123 T CB 1.080 70.022 68.868 0.123 0.000 1.151 123 T HN 0.615 nan 8.240 nan 0.000 0.529 124 L N 0.323 121.322 121.223 -0.373 0.000 2.081 124 L HA 0.029 4.368 4.340 -0.001 0.000 0.212 124 L C 1.905 178.539 176.870 -0.394 0.000 1.080 124 L CA 1.934 56.475 54.840 -0.499 0.000 0.754 124 L CB -1.249 40.322 42.059 -0.813 0.000 0.893 124 L HN 0.765 nan 8.230 nan 0.000 0.433 125 F N -0.302 119.638 119.950 -0.017 0.000 2.186 125 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 125 F C 2.355 178.185 175.800 0.050 0.000 1.090 125 F CA 1.192 59.190 58.000 -0.004 0.000 1.307 125 F CB -1.102 37.872 39.000 -0.044 0.000 1.019 125 F HN 0.141 nan 8.300 nan 0.000 0.489 126 D N 0.380 120.872 120.400 0.154 0.000 2.117 126 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 126 D C 2.576 178.910 176.300 0.058 0.000 0.987 126 D CA 1.220 55.273 54.000 0.089 0.000 0.829 126 D CB -0.563 40.262 40.800 0.041 0.000 0.961 126 D HN 0.122 nan 8.370 nan 0.000 0.460 127 V N 0.672 120.595 119.914 0.016 0.000 2.261 127 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 127 V C 2.174 178.275 176.094 0.012 0.000 1.047 127 V CA 1.455 63.731 62.300 -0.041 0.000 1.015 127 V CB -0.766 30.956 31.823 -0.167 0.000 0.642 127 V HN 0.132 nan 8.190 nan 0.000 0.446 128 Y N 1.235 121.518 120.300 -0.028 0.000 2.114 128 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 128 Y C 2.630 178.554 175.900 0.040 0.000 1.165 128 Y CA 2.022 60.143 58.100 0.036 0.000 1.148 128 Y CB -0.577 37.914 38.460 0.052 0.000 0.972 128 Y HN 0.313 nan 8.280 nan 0.000 0.504 129 N N -0.501 118.316 118.700 0.195 0.000 2.166 129 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 129 N C 1.775 177.319 175.510 0.057 0.000 1.019 129 N CA 1.386 54.503 53.050 0.111 0.000 0.856 129 N CB -0.502 38.043 38.487 0.097 0.000 0.993 129 N HN 0.383 nan 8.380 nan 0.000 0.426 130 A N -0.238 122.607 122.820 0.042 0.000 2.195 130 A HA 0.112 4.432 4.320 -0.001 0.000 0.210 130 A C 0.824 178.416 177.584 0.014 0.000 1.165 130 A CA 0.220 52.269 52.037 0.020 0.000 0.806 130 A CB -0.116 18.891 19.000 0.013 0.000 0.847 130 A HN 0.095 nan 8.150 nan 0.000 0.482 131 T N 0.789 115.348 114.554 0.009 0.000 2.794 131 T HA 0.176 4.525 4.350 -0.001 0.000 0.296 131 T C 0.579 175.246 174.700 -0.055 0.000 0.949 131 T CA -0.010 62.100 62.100 0.017 0.000 1.101 131 T CB 1.261 70.159 68.868 0.049 0.000 0.905 131 T HN 0.274 nan 8.240 nan 0.000 0.516 132 D N 1.785 122.149 120.400 -0.060 0.000 2.144 132 D HA 0.035 4.674 4.640 -0.001 0.000 0.207 132 D C -0.407 175.549 176.300 -0.572 0.000 0.970 132 D CA 1.239 55.104 54.000 -0.225 0.000 0.853 132 D CB 0.304 41.084 40.800 -0.032 0.000 1.007 132 D HN 0.566 nan 8.370 nan 0.000 0.469 133 Y N -1.106 119.190 120.300 -0.007 0.000 2.504 133 Y HA 0.421 4.969 4.550 -0.003 0.000 0.344 133 Y C -0.474 175.366 175.900 -0.100 0.000 1.023 133 Y CA -1.105 56.969 58.100 -0.044 0.000 1.020 133 Y CB 2.095 40.529 38.460 -0.044 0.000 1.282 133 Y HN -0.405 nan 8.280 nan 0.000 0.454 134 V N 4.678 124.582 119.914 -0.017 0.000 2.481 134 V HA 0.525 4.645 4.120 -0.001 0.000 0.286 134 V C -0.477 175.535 176.094 -0.138 0.000 1.042 134 V CA -0.674 61.482 62.300 -0.240 0.000 0.928 134 V CB 1.624 33.231 31.823 -0.360 0.000 0.986 134 V HN 0.667 nan 8.190 nan 0.000 0.462 135 I N 5.630 126.082 120.570 -0.196 0.000 2.722 135 I HA 0.539 4.708 4.170 -0.001 0.000 0.295 135 I C -2.674 173.310 176.117 -0.222 0.000 1.161 135 I CA -2.294 58.908 61.300 -0.165 0.000 1.032 135 I CB 3.226 41.161 38.000 -0.109 0.000 1.244 135 I HN 0.462 nan 8.210 nan 0.000 0.421 136 P HA 0.231 nan 4.420 nan 0.000 0.266 136 P C -1.563 175.582 177.300 -0.259 0.000 1.193 136 P CA -0.065 62.706 63.100 -0.548 0.000 0.770 136 P CB 0.592 31.588 31.700 -1.174 0.000 0.836 137 A N 3.058 125.817 122.820 -0.102 0.000 2.465 137 A HA 0.531 4.851 4.320 -0.001 0.000 0.292 137 A C -1.146 176.464 177.584 0.043 0.000 1.041 137 A CA -0.597 51.434 52.037 -0.011 0.000 0.718 137 A CB 0.742 19.749 19.000 0.013 0.000 1.266 137 A HN 0.381 nan 8.150 nan 0.000 0.403 138 L N 1.567 122.798 121.223 0.013 0.000 2.334 138 L HA 0.520 4.859 4.340 -0.001 0.000 0.277 138 L C 0.513 177.334 176.870 -0.083 0.000 1.075 138 L CA -0.368 54.453 54.840 -0.032 0.000 0.804 138 L CB 1.476 43.500 42.059 -0.058 0.000 1.174 138 L HN 0.841 nan 8.230 nan 0.000 0.438 139 E N 2.864 123.000 120.200 -0.107 0.000 2.179 139 E HA 0.382 4.731 4.350 -0.001 0.000 0.275 139 E C -1.360 175.139 176.600 -0.168 0.000 0.945 139 E CA -0.723 55.601 56.400 -0.127 0.000 0.792 139 E CB 2.104 31.748 29.700 -0.094 0.000 1.125 139 E HN 0.453 nan 8.360 nan 0.000 0.397 140 L N 7.286 128.395 121.223 -0.189 0.000 2.265 140 L HA 0.462 4.801 4.340 -0.001 0.000 0.289 140 L C -0.590 176.156 176.870 -0.206 0.000 1.033 140 L CA -0.527 54.163 54.840 -0.250 0.000 0.814 140 L CB 0.412 42.263 42.059 -0.347 0.000 1.203 140 L HN 0.552 nan 8.230 nan 0.000 0.423 141 I N 1.326 121.790 120.570 -0.176 0.000 2.707 141 I HA 0.734 4.903 4.170 -0.001 0.000 0.309 141 I C -1.005 175.059 176.117 -0.088 0.000 1.001 141 I CA -0.542 60.696 61.300 -0.103 0.000 1.129 141 I CB 1.979 39.934 38.000 -0.074 0.000 1.308 141 I HN 0.437 nan 8.210 nan 0.000 0.466 142 D N 1.926 122.318 120.400 -0.014 0.000 2.639 142 D HA 0.747 5.387 4.640 -0.001 0.000 0.271 142 D C -1.846 174.486 176.300 0.053 0.000 1.254 142 D CA -0.401 53.617 54.000 0.030 0.000 0.810 142 D CB 2.541 43.413 40.800 0.121 0.000 1.351 142 D HN 0.960 nan 8.370 nan 0.000 0.427 143 A N 1.293 124.144 122.820 0.052 0.000 2.353 143 A HA 0.591 4.911 4.320 -0.001 0.000 0.299 143 A C -0.004 177.599 177.584 0.031 0.000 1.089 143 A CA -0.450 51.611 52.037 0.041 0.000 0.736 143 A CB 1.422 20.429 19.000 0.013 0.000 1.195 143 A HN 0.383 nan 8.150 nan 0.000 0.447 144 R N 0.386 120.911 120.500 0.043 0.000 2.280 144 R HA 0.180 4.519 4.340 -0.001 0.000 0.195 144 R C -0.187 176.081 176.300 -0.053 0.000 0.935 144 R CA 0.598 56.697 56.100 -0.000 0.000 1.033 144 R CB -0.143 30.161 30.300 0.006 0.000 0.964 144 R HN 0.677 nan 8.270 nan 0.000 0.489 145 C N 0.339 119.622 119.300 -0.030 0.000 2.341 145 C HA 0.356 4.815 4.460 -0.001 0.000 0.338 145 C C 0.135 175.116 174.990 -0.015 0.000 1.257 145 C CA -1.195 57.816 59.018 -0.011 0.000 1.883 145 C CB 0.415 28.175 27.740 0.034 0.000 2.334 145 C HN 0.488 nan 8.230 nan 0.000 0.524 146 H N 1.625 120.705 119.070 0.018 0.000 3.038 146 H HA -0.048 4.507 4.556 -0.001 0.000 0.338 146 H C 1.234 176.571 175.328 0.016 0.000 1.041 146 H CA 1.007 57.064 56.048 0.016 0.000 1.394 146 H CB 0.613 30.383 29.762 0.014 0.000 1.357 146 H HN 0.655 nan 8.280 nan 0.000 0.600 147 N N 2.298 121.086 118.700 0.147 0.000 2.368 147 N HA 0.019 4.758 4.740 -0.001 0.000 0.176 147 N C -0.108 175.445 175.510 0.072 0.000 1.021 147 N CA 0.655 53.755 53.050 0.083 0.000 0.888 147 N CB 0.372 38.888 38.487 0.049 0.000 0.995 147 N HN 0.465 nan 8.380 nan 0.000 0.437 158 V N 1.476 121.224 119.914 -0.276 0.000 2.626 158 V HA -0.130 3.989 4.120 -0.001 0.000 0.252 158 V C 1.515 177.453 176.094 -0.260 0.000 1.067 158 V CA 1.911 64.035 62.300 -0.293 0.000 1.081 158 V CB -0.481 31.122 31.823 -0.367 0.000 0.686 158 V HN 0.638 nan 8.190 nan 0.000 0.468 159 F N 0.665 120.590 119.950 -0.042 0.000 2.234 159 F HA -0.048 4.478 4.527 -0.002 0.000 0.299 159 F C 2.297 178.057 175.800 -0.067 0.000 1.087 159 F CA 1.400 59.358 58.000 -0.070 0.000 1.340 159 F CB -0.848 38.137 39.000 -0.026 0.000 1.031 159 F HN 0.258 nan 8.300 nan 0.000 0.500 160 D N -0.320 120.159 120.400 0.131 0.000 2.097 160 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 160 D C 2.234 178.548 176.300 0.024 0.000 0.984 160 D CA 1.906 55.951 54.000 0.075 0.000 0.826 160 D CB -0.752 40.092 40.800 0.074 0.000 0.973 160 D HN 0.207 nan 8.370 nan 0.000 0.460 161 T N 1.726 116.275 114.554 -0.009 0.000 2.708 161 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 161 T C 2.296 176.971 174.700 -0.041 0.000 1.037 161 T CA 0.635 62.724 62.100 -0.017 0.000 1.146 161 T CB -0.252 68.594 68.868 -0.036 0.000 0.865 161 T HN 0.135 nan 8.240 nan 0.000 0.435 162 I N 1.191 121.689 120.570 -0.120 0.000 2.163 162 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 162 I C 2.743 178.738 176.117 -0.204 0.000 1.085 162 I CA 1.066 62.205 61.300 -0.269 0.000 1.347 162 I CB -0.532 37.137 38.000 -0.551 0.000 1.044 162 I HN 0.193 nan 8.210 nan 0.000 0.408 163 S N 0.032 115.663 115.700 -0.115 0.000 2.374 163 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 163 S C 1.345 176.000 174.600 0.092 0.000 1.037 163 S CA 1.542 59.723 58.200 -0.033 0.000 1.024 163 S CB -0.416 62.774 63.200 -0.016 0.000 0.861 163 S HN 0.424 nan 8.310 nan 0.000 0.456 164 D N 1.647 122.111 120.400 0.105 0.000 2.841 164 D HA 0.042 4.681 4.640 -0.001 0.000 0.244 164 D C 0.265 176.778 176.300 0.355 0.000 1.228 164 D CA -0.088 54.066 54.000 0.256 0.000 0.872 164 D CB -1.385 39.498 40.800 0.138 0.000 1.082 164 D HN 0.117 nan 8.370 nan 0.000 0.457 165 N N 1.128 120.006 118.700 0.297 0.000 2.708 165 N HA -0.329 4.410 4.740 -0.001 0.000 0.251 165 N C 0.188 175.738 175.510 0.066 0.000 1.017 165 N CA 1.039 54.160 53.050 0.118 0.000 0.742 165 N CB -1.399 37.050 38.487 -0.064 0.000 0.943 165 N HN 0.383 nan 8.380 nan 0.000 0.539 166 A N -1.474 121.371 122.820 0.043 0.000 2.832 166 A HA 0.119 4.438 4.320 -0.001 0.000 0.280 166 A C 1.549 179.155 177.584 0.037 0.000 1.464 166 A CA 1.850 53.903 52.037 0.027 0.000 0.804 166 A CB -2.152 16.883 19.000 0.058 0.000 1.020 166 A HN 2.284 nan 8.150 nan 0.000 0.563 167 A N -2.676 120.177 122.820 0.056 0.000 2.952 167 A HA -0.218 4.101 4.320 -0.001 0.000 0.252 167 A C 0.245 177.850 177.584 0.036 0.000 1.323 167 A CA 1.200 53.269 52.037 0.052 0.000 0.957 167 A CB -2.502 16.510 19.000 0.020 0.000 1.130 167 A HN 1.819 nan 8.150 nan 0.000 0.799 168 N N -0.519 118.197 118.700 0.026 0.000 2.454 168 N HA 0.502 5.241 4.740 -0.001 0.000 0.254 168 N C 0.960 176.478 175.510 0.014 0.000 1.228 168 N CA 0.930 53.973 53.050 -0.011 0.000 0.900 168 N CB 1.106 39.564 38.487 -0.047 0.000 1.089 168 N HN 1.038 nan 8.380 nan 0.000 0.449 169 A N 0.407 123.234 122.820 0.010 0.000 1.704 169 A HA 0.486 4.806 4.320 -0.001 0.000 0.205 169 A C 0.536 178.211 177.584 0.151 0.000 1.837 169 A CA 0.618 52.735 52.037 0.133 0.000 1.364 169 A CB -0.039 19.056 19.000 0.157 0.000 1.377 169 A HN 0.663 nan 8.150 nan 0.000 0.390 170 G N -0.859 107.934 108.800 -0.012 0.000 2.690 170 G HA2 0.564 4.524 3.960 -0.001 0.000 0.293 170 G HA3 0.564 4.524 3.960 -0.001 0.000 0.293 170 G C -1.811 172.999 174.900 -0.149 0.000 1.399 170 G CA -0.294 44.825 45.100 0.032 0.000 0.890 170 G HN 0.681 nan 8.290 nan 0.000 0.485 171 V N 1.128 120.907 119.914 -0.226 0.000 2.686 171 V HA 0.542 4.662 4.120 -0.001 0.000 0.306 171 V C -0.661 175.355 176.094 -0.131 0.000 1.065 171 V CA -0.555 61.541 62.300 -0.341 0.000 0.894 171 V CB 1.823 33.125 31.823 -0.868 0.000 1.004 171 V HN 0.675 nan 8.190 nan 0.000 0.424 172 I N 5.508 126.044 120.570 -0.056 0.000 2.439 172 I HA 0.458 4.627 4.170 -0.001 0.000 0.283 172 I C -0.612 175.517 176.117 0.021 0.000 1.023 172 I CA -0.309 61.003 61.300 0.020 0.000 1.100 172 I CB 1.536 39.529 38.000 -0.011 0.000 1.238 172 I HN 0.318 nan 8.210 nan 0.000 0.445 173 L N 5.602 126.861 121.223 0.059 0.000 2.343 173 L HA 0.913 5.252 4.340 -0.001 0.000 0.275 173 L C 0.641 177.514 176.870 0.005 0.000 1.056 173 L CA -0.296 54.563 54.840 0.033 0.000 0.804 173 L CB 1.579 43.680 42.059 0.070 0.000 1.203 173 L HN 0.793 nan 8.230 nan 0.000 0.440 174 G N -0.049 108.721 108.800 -0.051 0.000 2.428 174 G HA2 0.557 4.517 3.960 -0.001 0.000 0.304 174 G HA3 0.557 4.517 3.960 -0.001 0.000 0.304 174 G C -0.533 174.298 174.900 -0.116 0.000 1.303 174 G CA 0.145 45.211 45.100 -0.056 0.000 0.825 174 G HN 1.015 nan 8.290 nan 0.000 0.484 175 G N -0.626 108.120 108.800 -0.089 0.000 2.542 175 G HA2 0.087 4.046 3.960 -0.001 0.000 0.235 175 G HA3 0.087 4.046 3.960 -0.001 0.000 0.235 175 G C 0.099 174.946 174.900 -0.088 0.000 1.286 175 G CA 0.436 45.475 45.100 -0.101 0.000 0.904 175 G HN 1.127 nan 8.290 nan 0.000 0.577 176 R N 1.673 122.120 120.500 -0.089 0.000 2.229 176 R HA 0.523 4.863 4.340 -0.001 0.000 0.332 176 R C -2.237 174.023 176.300 -0.067 0.000 0.989 176 R CA -1.676 54.389 56.100 -0.059 0.000 0.842 176 R CB 1.380 31.666 30.300 -0.023 0.000 1.119 176 R HN 0.441 nan 8.270 nan 0.000 0.456 177 P HA 0.156 nan 4.420 nan 0.000 0.281 177 P C -0.621 176.732 177.300 0.087 0.000 1.252 177 P CA -0.116 62.952 63.100 -0.052 0.000 0.778 177 P CB 0.864 32.403 31.700 -0.267 0.000 0.895 178 I N -0.825 119.847 120.570 0.169 0.000 2.828 178 I HA 0.571 4.741 4.170 -0.001 0.000 0.302 178 I C -0.341 175.871 176.117 0.158 0.000 1.101 178 I CA -1.600 59.799 61.300 0.166 0.000 1.031 178 I CB 2.137 40.177 38.000 0.067 0.000 1.231 178 I HN -0.105 nan 8.210 nan 0.000 0.427 179 K N 4.107 124.543 120.400 0.059 0.000 2.355 179 K HA 0.242 4.562 4.320 -0.001 0.000 0.270 179 K C -1.727 174.860 176.600 -0.023 0.000 1.003 179 K CA -2.068 54.170 56.287 -0.081 0.000 0.957 179 K CB 0.635 33.095 32.500 -0.068 0.000 0.939 179 K HN 0.448 nan 8.250 nan 0.000 0.482 180 P HA -0.182 nan 4.420 nan 0.000 0.219 180 P C 0.523 177.915 177.300 0.154 0.000 1.146 180 P CA 1.288 64.364 63.100 -0.040 0.000 0.808 180 P CB 0.220 31.790 31.700 -0.216 0.000 0.779 181 D N -0.258 120.240 120.400 0.165 0.000 2.340 181 D HA -0.107 4.532 4.640 -0.001 0.000 0.220 181 D C 1.666 178.046 176.300 0.133 0.000 1.039 181 D CA 0.290 54.408 54.000 0.198 0.000 0.866 181 D CB -0.318 40.574 40.800 0.153 0.000 0.913 181 D HN 0.052 nan 8.370 nan 0.000 0.523 182 E N 0.336 120.597 120.200 0.101 0.000 2.110 182 E HA -0.009 4.341 4.350 -0.001 0.000 0.193 182 E C 0.495 177.147 176.600 0.086 0.000 0.988 182 E CA 1.065 57.513 56.400 0.080 0.000 0.804 182 E CB -0.031 29.709 29.700 0.066 0.000 0.745 182 E HN 0.534 nan 8.360 nan 0.000 0.458 183 L N -3.213 118.072 121.223 0.104 0.000 2.720 183 L HA 0.492 4.831 4.340 -0.001 0.000 0.261 183 L C -1.005 175.947 176.870 0.137 0.000 1.046 183 L CA -1.273 53.630 54.840 0.105 0.000 0.886 183 L CB 0.767 42.878 42.059 0.086 0.000 1.493 183 L HN -0.356 nan 8.230 nan 0.000 0.407 184 D N 0.721 121.206 120.400 0.141 0.000 2.346 184 D HA 0.255 4.894 4.640 -0.001 0.000 0.260 184 D C 1.004 177.367 176.300 0.104 0.000 1.252 184 D CA 0.217 54.312 54.000 0.158 0.000 0.895 184 D CB 0.800 41.721 40.800 0.202 0.000 1.097 184 D HN 0.681 nan 8.370 nan 0.000 0.489 185 L N 3.719 124.977 121.223 0.057 0.000 2.187 185 L HA -0.161 4.179 4.340 -0.001 0.000 0.213 185 L C 2.379 179.134 176.870 -0.191 0.000 1.100 185 L CA 0.807 55.620 54.840 -0.045 0.000 0.765 185 L CB -0.273 41.785 42.059 -0.002 0.000 0.904 185 L HN 0.390 nan 8.230 nan 0.000 0.437 186 R N -0.747 119.580 120.500 -0.289 0.000 2.127 186 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 186 R C 1.485 177.473 176.300 -0.521 0.000 1.134 186 R CA 1.690 57.515 56.100 -0.459 0.000 0.975 186 R CB -0.230 29.783 30.300 -0.478 0.000 0.865 186 R HN 0.419 nan 8.270 nan 0.000 0.447 187 W N 0.444 121.665 121.300 -0.132 0.000 3.239 187 W HA 0.306 4.966 4.660 -0.001 0.000 0.348 187 W C -0.111 176.350 176.519 -0.096 0.000 1.183 187 W CA -0.798 56.486 57.345 -0.102 0.000 1.819 187 W CB 0.340 29.768 29.460 -0.054 0.000 1.091 187 W HN -0.127 nan 8.180 nan 0.000 0.629 188 I N 2.461 123.045 120.570 0.023 0.000 2.683 188 I HA -0.054 4.115 4.170 -0.001 0.000 0.286 188 I C 0.969 177.047 176.117 -0.064 0.000 1.175 188 I CA 0.788 62.101 61.300 0.021 0.000 1.429 188 I CB 0.275 38.281 38.000 0.010 0.000 1.371 188 I HN -0.123 nan 8.210 nan 0.000 0.569 189 S N 5.081 120.833 115.700 0.086 0.000 2.632 189 S HA 0.957 5.426 4.470 -0.001 0.000 0.289 189 S C -0.770 173.928 174.600 0.164 0.000 1.115 189 S CA -0.780 57.483 58.200 0.105 0.000 0.889 189 S CB 2.395 65.669 63.200 0.124 0.000 1.116 189 S HN 0.808 nan 8.310 nan 0.000 0.486 190 A N 0.810 123.721 122.820 0.152 0.000 2.572 190 A HA 0.761 5.080 4.320 -0.001 0.000 0.295 190 A C -1.599 175.964 177.584 -0.035 0.000 1.072 190 A CA -0.896 51.109 52.037 -0.053 0.000 0.691 190 A CB 1.129 19.852 19.000 -0.463 0.000 1.291 190 A HN 0.875 nan 8.150 nan 0.000 0.404 191 L N 2.028 123.234 121.223 -0.028 0.000 2.325 191 L HA 0.542 4.881 4.340 -0.001 0.000 0.281 191 L C -0.107 176.755 176.870 -0.014 0.000 1.004 191 L CA -0.182 54.631 54.840 -0.046 0.000 0.823 191 L CB 1.741 43.804 42.059 0.007 0.000 1.236 191 L HN 0.816 nan 8.230 nan 0.000 0.415 192 M N 4.124 123.672 119.600 -0.086 0.000 2.063 192 M HA 0.382 4.861 4.480 -0.001 0.000 0.348 192 M C -1.495 174.804 176.300 -0.002 0.000 1.180 192 M CA -0.327 54.988 55.300 0.025 0.000 1.059 192 M CB 0.465 33.070 32.600 0.009 0.000 1.544 192 M HN 0.419 nan 8.290 nan 0.000 0.447 193 Y N 3.757 124.110 120.300 0.087 0.000 2.334 193 Y HA 0.496 5.045 4.550 -0.001 0.000 0.328 193 Y C 0.110 175.981 175.900 -0.048 0.000 1.130 193 Y CA -0.487 57.631 58.100 0.031 0.000 1.163 193 Y CB 1.129 39.620 38.460 0.050 0.000 1.207 193 Y HN 0.560 nan 8.280 nan 0.000 0.471 194 R N 2.838 123.307 120.500 -0.051 0.000 2.502 194 R HA 0.267 4.607 4.340 -0.001 0.000 0.300 194 R C -0.768 175.404 176.300 -0.213 0.000 0.984 194 R CA -0.502 55.359 56.100 -0.398 0.000 0.882 194 R CB 0.552 30.462 30.300 -0.650 0.000 1.180 194 R HN 0.912 nan 8.270 nan 0.000 0.444 195 N N 2.844 121.427 118.700 -0.195 0.000 2.721 195 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 195 N C 0.522 176.013 175.510 -0.032 0.000 1.072 195 N CA 1.690 54.681 53.050 -0.098 0.000 0.710 195 N CB -1.033 37.389 38.487 -0.108 0.000 0.993 195 N HN 1.102 nan 8.380 nan 0.000 0.547 196 G N -2.703 106.108 108.800 0.018 0.000 2.176 196 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 196 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 196 G C 0.025 175.033 174.900 0.181 0.000 0.979 196 G CA 0.705 45.845 45.100 0.067 0.000 0.641 196 G HN 1.311 nan 8.290 nan 0.000 0.530 197 V N -1.635 118.363 119.914 0.139 0.000 2.735 197 V HA 0.787 4.906 4.120 -0.001 0.000 0.310 197 V C 0.639 176.682 176.094 -0.085 0.000 1.061 197 V CA -1.794 60.540 62.300 0.057 0.000 0.913 197 V CB 1.929 33.745 31.823 -0.012 0.000 1.005 197 V HN 0.319 nan 8.190 nan 0.000 0.428 198 I N 3.652 124.042 120.570 -0.299 0.000 2.581 198 I HA 0.169 4.338 4.170 -0.001 0.000 0.285 198 I C 1.194 177.181 176.117 -0.216 0.000 1.129 198 I CA 0.241 61.267 61.300 -0.457 0.000 1.397 198 I CB 0.654 38.346 38.000 -0.512 0.000 1.399 198 I HN 0.787 nan 8.210 nan 0.000 0.537 199 E N 4.697 124.799 120.200 -0.163 0.000 2.251 199 E HA 0.134 4.483 4.350 -0.001 0.000 0.194 199 E C 0.129 176.681 176.600 -0.080 0.000 0.964 199 E CA 0.667 57.011 56.400 -0.093 0.000 0.868 199 E CB 0.630 30.299 29.700 -0.053 0.000 0.828 199 E HN 0.570 nan 8.360 nan 0.000 0.481 200 E N 0.361 120.505 120.200 -0.093 0.000 2.390 200 E HA 0.323 4.672 4.350 -0.001 0.000 0.277 200 E C -0.446 176.099 176.600 -0.092 0.000 0.939 200 E CA -0.361 55.992 56.400 -0.078 0.000 0.769 200 E CB 2.190 31.851 29.700 -0.066 0.000 1.251 200 E HN 0.055 nan 8.360 nan 0.000 0.450 201 T N -1.998 112.521 114.554 -0.058 0.000 2.901 201 T HA 0.913 5.263 4.350 -0.001 0.000 0.293 201 T C 0.047 174.766 174.700 0.031 0.000 1.084 201 T CA -0.659 61.425 62.100 -0.028 0.000 1.008 201 T CB 2.278 71.134 68.868 -0.019 0.000 1.170 201 T HN 0.559 nan 8.240 nan 0.000 0.509 202 G N -0.136 108.734 108.800 0.116 0.000 2.601 202 G HA2 0.561 4.521 3.960 -0.001 0.000 0.291 202 G HA3 0.561 4.521 3.960 -0.001 0.000 0.291 202 G C -1.917 173.157 174.900 0.289 0.000 1.456 202 G CA -0.651 44.595 45.100 0.244 0.000 0.804 202 G HN 0.956 nan 8.290 nan 0.000 0.499 203 V N 0.667 120.636 119.914 0.092 0.000 2.604 203 V HA 0.605 4.725 4.120 -0.001 0.000 0.305 203 V C 1.304 177.007 176.094 -0.652 0.000 1.043 203 V CA 0.125 62.278 62.300 -0.246 0.000 0.888 203 V CB 1.446 33.149 31.823 -0.201 0.000 0.995 203 V HN 1.373 nan 8.190 nan 0.000 0.429 204 A N 3.226 125.400 122.820 -1.077 0.000 2.019 204 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 204 A C 2.197 179.472 177.584 -0.514 0.000 1.164 204 A CA 1.888 53.249 52.037 -1.127 0.000 0.644 204 A CB -0.450 18.040 19.000 -0.849 0.000 0.805 204 A HN 1.300 nan 8.150 nan 0.000 0.449 205 A N -0.356 122.165 122.820 -0.500 0.000 2.076 205 A HA 0.075 4.394 4.320 -0.001 0.000 0.220 205 A C 2.259 179.700 177.584 -0.238 0.000 1.160 205 A CA 1.687 53.491 52.037 -0.389 0.000 0.653 205 A CB -1.253 17.424 19.000 -0.539 0.000 0.801 205 A HN 0.792 nan 8.150 nan 0.000 0.455 206 G N -0.767 107.915 108.800 -0.197 0.000 2.501 206 G HA2 0.049 4.008 3.960 -0.001 0.000 0.220 206 G HA3 0.049 4.008 3.960 -0.001 0.000 0.220 206 G C 0.593 175.483 174.900 -0.017 0.000 1.114 206 G CA 0.901 45.959 45.100 -0.070 0.000 0.757 206 G HN 0.346 nan 8.290 nan 0.000 0.559 207 V N 2.097 122.006 119.914 -0.007 0.000 2.313 207 V HA 0.263 4.382 4.120 -0.001 0.000 0.252 207 V C 0.833 176.918 176.094 -0.015 0.000 1.112 207 V CA -0.169 62.146 62.300 0.026 0.000 0.984 207 V CB -0.213 31.674 31.823 0.107 0.000 1.157 207 V HN 0.441 nan 8.190 nan 0.000 0.493 208 L N 3.589 124.786 121.223 -0.043 0.000 4.232 208 L HA -0.354 3.985 4.340 -0.001 0.000 0.415 208 L C 1.098 177.948 176.870 -0.034 0.000 1.168 208 L CA 0.751 55.557 54.840 -0.056 0.000 0.966 208 L CB -2.373 39.640 42.059 -0.076 0.000 2.052 208 L HN 0.875 nan 8.230 nan 0.000 0.887 209 N N -2.750 115.921 118.700 -0.049 0.000 2.951 209 N HA -0.235 4.504 4.740 -0.001 0.000 0.218 209 N C 0.266 175.769 175.510 -0.012 0.000 0.858 209 N CA 1.595 54.614 53.050 -0.052 0.000 1.050 209 N CB -0.540 37.933 38.487 -0.023 0.000 1.012 209 N HN 0.657 nan 8.380 nan 0.000 0.611 210 H N -1.568 117.458 119.070 -0.075 0.000 3.184 210 H HA 0.128 4.683 4.556 -0.001 0.000 0.317 210 H C -2.505 172.821 175.328 -0.003 0.000 1.065 210 H CA -1.272 54.753 56.048 -0.038 0.000 1.462 210 H CB 1.431 31.181 29.762 -0.020 0.000 2.037 210 H HN -0.210 nan 8.280 nan 0.000 0.431 211 P HA -0.065 nan 4.420 nan 0.000 0.226 211 P C 0.898 178.384 177.300 0.310 0.000 1.146 211 P CA 1.183 64.437 63.100 0.256 0.000 0.773 211 P CB 0.194 32.036 31.700 0.236 0.000 0.772 212 A N -0.560 122.467 122.820 0.345 0.000 2.132 212 A HA -0.026 4.293 4.320 -0.001 0.000 0.213 212 A C 2.093 179.527 177.584 -0.250 0.000 1.154 212 A CA 0.382 52.255 52.037 -0.274 0.000 0.753 212 A CB -0.879 17.991 19.000 -0.217 0.000 0.826 212 A HN 0.051 nan 8.150 nan 0.000 0.469 213 N N 1.101 119.744 118.700 -0.096 0.000 2.094 213 N HA -0.167 4.572 4.740 -0.001 0.000 0.191 213 N C 1.843 177.324 175.510 -0.048 0.000 1.023 213 N CA 1.685 54.675 53.050 -0.099 0.000 0.857 213 N CB -0.753 37.698 38.487 -0.059 0.000 1.013 213 N HN 0.475 nan 8.380 nan 0.000 0.426 214 G N 0.700 109.475 108.800 -0.042 0.000 2.450 214 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 214 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 214 G C 1.708 176.681 174.900 0.122 0.000 1.130 214 G CA 0.910 46.030 45.100 0.034 0.000 0.760 214 G HN 0.232 nan 8.290 nan 0.000 0.557 215 V N 1.259 121.132 119.914 -0.069 0.000 2.358 215 V HA -0.071 4.048 4.120 -0.001 0.000 0.246 215 V C 3.266 179.317 176.094 -0.072 0.000 1.047 215 V CA 1.905 64.136 62.300 -0.116 0.000 1.035 215 V CB -0.796 30.821 31.823 -0.344 0.000 0.658 215 V HN 0.465 nan 8.190 nan 0.000 0.452 216 A N -0.692 122.085 122.820 -0.073 0.000 1.898 216 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 216 A C 1.971 179.556 177.584 0.003 0.000 1.181 216 A CA 1.792 53.796 52.037 -0.054 0.000 0.620 216 A CB -0.945 18.011 19.000 -0.072 0.000 0.819 216 A HN 0.741 nan 8.150 nan 0.000 0.442 217 W N 0.546 121.772 121.300 -0.123 0.000 2.338 217 W HA -0.207 4.453 4.660 -0.001 0.000 0.304 217 W C 1.686 178.125 176.519 -0.133 0.000 1.212 217 W CA 1.959 59.245 57.345 -0.099 0.000 1.264 217 W CB -0.299 29.123 29.460 -0.062 0.000 1.142 217 W HN 0.302 nan 8.180 nan 0.000 0.512 218 L N 1.897 123.110 121.223 -0.016 0.000 1.994 218 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 218 L C 2.543 179.115 176.870 -0.498 0.000 1.071 218 L CA 2.986 57.592 54.840 -0.390 0.000 0.745 218 L CB -1.593 40.388 42.059 -0.130 0.000 0.892 218 L HN 0.082 nan 8.230 nan 0.000 0.431 219 A N -0.161 122.479 122.820 -0.301 0.000 1.917 219 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 219 A C 2.077 179.491 177.584 -0.284 0.000 1.182 219 A CA 2.162 54.041 52.037 -0.263 0.000 0.633 219 A CB -0.925 17.977 19.000 -0.163 0.000 0.819 219 A HN 0.669 nan 8.150 nan 0.000 0.448 220 N N -0.185 118.335 118.700 -0.300 0.000 2.188 220 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 220 N C 1.504 176.780 175.510 -0.390 0.000 1.018 220 N CA 1.124 53.998 53.050 -0.294 0.000 0.858 220 N CB -0.239 38.104 38.487 -0.239 0.000 0.989 220 N HN 0.369 nan 8.380 nan 0.000 0.426 221 K N 0.951 120.987 120.400 -0.606 0.000 2.148 221 K HA 0.059 4.379 4.320 -0.001 0.000 0.204 221 K C 1.954 178.316 176.600 -0.395 0.000 1.050 221 K CA 0.458 56.374 56.287 -0.618 0.000 0.942 221 K CB -0.255 31.638 32.500 -1.012 0.000 0.724 221 K HN 0.278 nan 8.250 nan 0.000 0.446 222 L N 0.125 121.101 121.223 -0.412 0.000 2.418 222 L HA 0.053 4.392 4.340 -0.001 0.000 0.218 222 L C 2.375 179.199 176.870 -0.076 0.000 1.125 222 L CA 0.326 55.045 54.840 -0.201 0.000 0.835 222 L CB -0.472 41.383 42.059 -0.340 0.000 0.953 222 L HN 0.008 nan 8.230 nan 0.000 0.454 223 A N 1.334 124.052 122.820 -0.170 0.000 1.883 223 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 223 A C 0.012 177.497 177.584 -0.165 0.000 1.186 223 A CA 1.604 53.555 52.037 -0.145 0.000 0.624 223 A CB -1.747 17.162 19.000 -0.152 0.000 0.822 223 A HN 0.262 nan 8.150 nan 0.000 0.444 224 P HA -0.159 nan 4.420 nan 0.000 0.218 224 P C 0.296 177.333 177.300 -0.439 0.000 1.146 224 P CA 1.086 63.941 63.100 -0.409 0.000 0.813 224 P CB -0.192 31.140 31.700 -0.612 0.000 0.778 225 Y N -1.817 118.436 120.300 -0.079 0.000 2.461 225 Y HA 0.147 4.695 4.550 -0.002 0.000 0.277 225 Y C 0.664 176.539 175.900 -0.042 0.000 1.182 225 Y CA -0.265 57.806 58.100 -0.049 0.000 1.276 225 Y CB -0.853 37.582 38.460 -0.043 0.000 1.087 225 Y HN -0.083 nan 8.280 nan 0.000 0.519 226 D N 0.210 120.632 120.400 0.036 0.000 2.800 226 D HA -0.159 4.480 4.640 -0.001 0.000 0.232 226 D C -1.197 175.122 176.300 0.031 0.000 1.137 226 D CA 0.372 54.383 54.000 0.018 0.000 0.718 226 D CB -1.091 39.722 40.800 0.022 0.000 1.084 226 D HN 0.069 nan 8.370 nan 0.000 0.432 227 V N 1.139 121.070 119.914 0.028 0.000 2.656 227 V HA 0.573 4.692 4.120 -0.001 0.000 0.307 227 V C 0.429 176.499 176.094 -0.040 0.000 1.051 227 V CA -0.633 61.674 62.300 0.012 0.000 0.893 227 V CB 1.946 33.785 31.823 0.028 0.000 0.999 227 V HN 0.286 nan 8.190 nan 0.000 0.426 228 Q N 4.163 123.943 119.800 -0.034 0.000 2.458 228 Q HA 0.761 5.100 4.340 -0.001 0.000 0.282 228 Q C -1.378 174.597 176.000 -0.041 0.000 1.106 228 Q CA -1.053 54.716 55.803 -0.057 0.000 0.814 228 Q CB 2.398 31.113 28.738 -0.037 0.000 1.425 228 Q HN 0.593 nan 8.270 nan 0.000 0.437 229 L N 2.377 123.565 121.223 -0.060 0.000 2.369 229 L HA 0.238 4.577 4.340 -0.001 0.000 0.279 229 L C 0.142 177.024 176.870 0.020 0.000 1.108 229 L CA -0.415 54.422 54.840 -0.006 0.000 0.852 229 L CB 0.172 42.212 42.059 -0.031 0.000 1.169 229 L HN 0.552 nan 8.230 nan 0.000 0.452 230 E N 2.340 122.569 120.200 0.048 0.000 2.319 230 E HA 0.382 4.731 4.350 -0.001 0.000 0.268 230 E C 0.013 176.631 176.600 0.030 0.000 1.050 230 E CA -0.499 55.919 56.400 0.031 0.000 0.878 230 E CB 1.482 31.200 29.700 0.030 0.000 1.066 230 E HN 0.615 nan 8.360 nan 0.000 0.406 231 A N 0.667 123.499 122.820 0.020 0.000 2.531 231 A HA 0.378 4.697 4.320 -0.001 0.000 0.236 231 A C 1.301 178.896 177.584 0.019 0.000 1.062 231 A CA 0.892 52.941 52.037 0.021 0.000 0.760 231 A CB -0.389 18.620 19.000 0.015 0.000 0.995 231 A HN 0.799 nan 8.150 nan 0.000 0.501 232 G N 0.596 109.411 108.800 0.025 0.000 2.225 232 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.254 232 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.254 232 G C 0.366 175.271 174.900 0.007 0.000 0.988 232 G CA 0.583 45.690 45.100 0.012 0.000 0.625 232 G HN 0.960 nan 8.290 nan 0.000 0.527 233 Q N -0.080 119.738 119.800 0.030 0.000 2.394 233 Q HA 0.551 4.891 4.340 -0.001 0.000 0.248 233 Q C 0.233 176.280 176.000 0.077 0.000 0.992 233 Q CA 0.167 55.997 55.803 0.045 0.000 0.888 233 Q CB 0.950 29.740 28.738 0.086 0.000 1.257 233 Q HN 0.512 nan 8.270 nan 0.000 0.462 234 I N 2.933 123.559 120.570 0.093 0.000 2.354 234 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 234 I C -0.567 175.676 176.117 0.210 0.000 0.989 234 I CA -0.598 60.792 61.300 0.151 0.000 1.188 234 I CB 1.126 39.225 38.000 0.164 0.000 1.342 234 I HN 0.339 nan 8.210 nan 0.000 0.457 235 I N 7.269 127.984 120.570 0.242 0.000 2.382 235 I HA 0.287 4.456 4.170 -0.001 0.000 0.285 235 I C -0.318 175.985 176.117 0.311 0.000 1.007 235 I CA -0.728 60.732 61.300 0.266 0.000 1.142 235 I CB 1.212 39.348 38.000 0.227 0.000 1.289 235 I HN 0.344 nan 8.210 nan 0.000 0.453 236 L N 5.210 126.582 121.223 0.247 0.000 2.361 236 L HA 0.342 4.681 4.340 -0.001 0.000 0.278 236 L C 1.554 178.574 176.870 0.249 0.000 1.113 236 L CA 0.517 55.491 54.840 0.224 0.000 0.849 236 L CB 1.181 43.321 42.059 0.134 0.000 1.155 236 L HN 0.772 nan 8.230 nan 0.000 0.452 237 G N 1.825 110.814 108.800 0.316 0.000 2.623 237 G HA2 0.432 4.391 3.960 -0.001 0.000 0.214 237 G HA3 0.432 4.391 3.960 -0.001 0.000 0.214 237 G C 0.588 175.606 174.900 0.196 0.000 1.138 237 G CA 0.589 45.869 45.100 0.300 0.000 0.794 237 G HN 1.013 nan 8.290 nan 0.000 0.535 238 G N -1.229 107.676 108.800 0.173 0.000 2.528 238 G HA2 0.254 4.213 3.960 -0.001 0.000 0.681 238 G HA3 0.254 4.213 3.960 -0.001 0.000 0.681 238 G C -0.501 174.475 174.900 0.126 0.000 1.340 238 G CA -0.090 45.080 45.100 0.116 0.000 0.855 238 G HN 0.671 nan 8.290 nan 0.000 0.649 239 S N -0.481 115.245 115.700 0.042 0.000 2.548 239 S HA 0.586 5.055 4.470 -0.001 0.000 0.277 239 S C 1.149 175.767 174.600 0.031 0.000 1.315 239 S CA 0.245 58.417 58.200 -0.047 0.000 1.050 239 S CB -0.041 63.101 63.200 -0.097 0.000 0.918 239 S HN 1.404 nan 8.310 nan 0.000 0.497 240 F N 1.992 121.935 119.950 -0.011 0.000 2.641 240 F HA 0.375 4.901 4.527 -0.002 0.000 0.302 240 F C 0.738 176.512 175.800 -0.044 0.000 1.098 240 F CA -0.700 57.280 58.000 -0.032 0.000 1.318 240 F CB -0.635 38.343 39.000 -0.037 0.000 1.035 240 F HN 0.449 nan 8.300 nan 0.000 0.551 241 T N -1.852 112.586 114.554 -0.193 0.000 2.916 241 T HA 0.535 4.884 4.350 -0.001 0.000 0.292 241 T C -0.243 174.400 174.700 -0.095 0.000 1.064 241 T CA -1.044 60.981 62.100 -0.126 0.000 1.011 241 T CB 1.928 70.682 68.868 -0.191 0.000 1.152 241 T HN 0.195 nan 8.240 nan 0.000 0.510 242 R N 1.486 121.948 120.500 -0.064 0.000 2.679 242 R HA 0.337 4.676 4.340 -0.001 0.000 0.268 242 R C -2.343 173.917 176.300 -0.068 0.000 1.044 242 R CA -1.201 54.866 56.100 -0.056 0.000 1.105 242 R CB -0.076 30.199 30.300 -0.040 0.000 0.989 242 R HN 0.481 nan 8.270 nan 0.000 0.447 243 P HA 0.065 nan 4.420 nan 0.000 0.272 243 P C -0.959 176.311 177.300 -0.050 0.000 1.223 243 P CA -0.183 62.871 63.100 -0.075 0.000 0.784 243 P CB 0.752 32.405 31.700 -0.078 0.000 0.923 244 V N 4.563 124.455 119.914 -0.036 0.000 2.487 244 V HA 0.329 4.448 4.120 -0.001 0.000 0.298 244 V C -2.265 173.840 176.094 0.019 0.000 1.028 244 V CA -2.250 60.066 62.300 0.026 0.000 0.860 244 V CB 1.744 33.648 31.823 0.135 0.000 0.991 244 V HN 0.480 nan 8.190 nan 0.000 0.427 245 P HA 0.125 nan 4.420 nan 0.000 0.262 245 P C -0.693 176.598 177.300 -0.015 0.000 1.182 245 P CA 0.374 63.447 63.100 -0.046 0.000 0.761 245 P CB 0.477 32.152 31.700 -0.041 0.000 0.795 246 A N 4.303 126.998 122.820 -0.209 0.000 2.288 246 A HA 0.672 4.991 4.320 -0.001 0.000 0.320 246 A C -0.097 177.239 177.584 -0.414 0.000 1.217 246 A CA -0.448 51.325 52.037 -0.439 0.000 0.840 246 A CB 0.557 18.739 19.000 -1.364 0.000 1.179 246 A HN 0.420 nan 8.150 nan 0.000 0.504 247 R N 1.052 121.403 120.500 -0.248 0.000 2.803 247 R HA 0.461 4.800 4.340 -0.001 0.000 0.276 247 R C -0.342 175.954 176.300 -0.007 0.000 0.978 247 R CA -0.845 55.191 56.100 -0.107 0.000 0.939 247 R CB 1.370 31.637 30.300 -0.056 0.000 1.179 247 R HN 0.757 nan 8.270 nan 0.000 0.472 248 K N 0.682 121.116 120.400 0.057 0.000 2.491 248 K HA 0.132 4.451 4.320 -0.001 0.000 0.279 248 K C 0.493 177.153 176.600 0.099 0.000 1.026 248 K CA 1.589 57.950 56.287 0.123 0.000 1.070 248 K CB 0.050 32.608 32.500 0.097 0.000 0.887 248 K HN 0.765 nan 8.250 nan 0.000 0.481 249 G N 3.056 111.938 108.800 0.136 0.000 2.194 249 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.236 249 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.236 249 G C -0.488 174.466 174.900 0.090 0.000 0.987 249 G CA 0.048 45.204 45.100 0.093 0.000 0.635 249 G HN 0.694 nan 8.290 nan 0.000 0.520 250 D N 1.467 121.947 120.400 0.132 0.000 2.304 250 D HA 0.540 5.180 4.640 -0.001 0.000 0.250 250 D C 0.438 176.840 176.300 0.170 0.000 1.107 250 D CA 0.604 54.641 54.000 0.062 0.000 0.885 250 D CB 1.222 42.020 40.800 -0.003 0.000 1.192 250 D HN 0.096 nan 8.370 nan 0.000 0.436 251 T N 2.179 116.748 114.554 0.025 0.000 2.829 251 T HA 0.480 4.829 4.350 -0.001 0.000 0.282 251 T C -0.227 174.452 174.700 -0.035 0.000 0.990 251 T CA -0.408 61.748 62.100 0.093 0.000 1.028 251 T CB 0.439 69.339 68.868 0.054 0.000 0.951 251 T HN 0.086 nan 8.240 nan 0.000 0.460 252 F N 1.385 121.428 119.950 0.155 0.000 2.508 252 F HA 0.490 5.017 4.527 -0.001 0.000 0.325 252 F C 0.290 176.194 175.800 0.173 0.000 1.090 252 F CA -0.858 57.237 58.000 0.159 0.000 0.945 252 F CB 1.735 40.824 39.000 0.149 0.000 1.156 252 F HN 0.617 nan 8.300 nan 0.000 0.463 253 H N 1.729 120.961 119.070 0.269 0.000 3.108 253 H HA 0.630 5.186 4.556 -0.001 0.000 0.329 253 H C -1.860 173.622 175.328 0.257 0.000 0.978 253 H CA -0.557 55.601 56.048 0.183 0.000 1.413 253 H CB 1.287 31.060 29.762 0.018 0.000 1.670 253 H HN 0.378 nan 8.280 nan 0.000 0.512 254 V N 4.924 124.889 119.914 0.085 0.000 2.347 254 V HA 0.157 4.277 4.120 -0.001 0.000 0.280 254 V C -0.188 175.998 176.094 0.153 0.000 1.021 254 V CA -0.693 61.697 62.300 0.151 0.000 0.847 254 V CB 1.221 33.093 31.823 0.081 0.000 0.990 254 V HN 0.780 nan 8.190 nan 0.000 0.444 255 D N 3.600 124.149 120.400 0.249 0.000 2.373 255 D HA 0.250 4.890 4.640 -0.001 0.000 0.227 255 D C -0.161 176.256 176.300 0.195 0.000 1.091 255 D CA -0.247 53.928 54.000 0.291 0.000 0.840 255 D CB 0.881 41.916 40.800 0.392 0.000 1.060 255 D HN 0.546 nan 8.370 nan 0.000 0.502 256 Y N 2.903 123.286 120.300 0.137 0.000 2.583 256 Y HA 0.277 4.827 4.550 -0.000 0.000 0.294 256 Y C 1.899 177.872 175.900 0.120 0.000 1.170 256 Y CA -0.003 58.181 58.100 0.140 0.000 1.265 256 Y CB 0.440 38.973 38.460 0.122 0.000 1.119 256 Y HN 0.690 nan 8.280 nan 0.000 0.522 257 G N 2.155 111.098 108.800 0.238 0.000 2.591 257 G HA2 -0.506 3.453 3.960 -0.001 0.000 0.298 257 G HA3 -0.506 3.453 3.960 -0.001 0.000 0.298 257 G C 0.917 175.907 174.900 0.149 0.000 1.195 257 G CA 0.745 45.946 45.100 0.170 0.000 0.989 257 G HN 0.569 nan 8.290 nan 0.000 0.551 258 N N 0.585 119.358 118.700 0.122 0.000 2.515 258 N HA 0.154 4.893 4.740 -0.001 0.000 0.191 258 N C 1.583 177.145 175.510 0.087 0.000 1.182 258 N CA 1.362 54.467 53.050 0.092 0.000 0.879 258 N CB 0.058 38.588 38.487 0.071 0.000 0.984 258 N HN 0.435 nan 8.380 nan 0.000 0.453 259 M N -0.183 119.488 119.600 0.118 0.000 2.431 259 M HA 0.299 4.778 4.480 -0.001 0.000 0.237 259 M C 0.795 177.116 176.300 0.035 0.000 1.130 259 M CA 0.233 55.574 55.300 0.068 0.000 1.002 259 M CB -0.729 31.918 32.600 0.078 0.000 1.524 259 M HN 0.353 nan 8.290 nan 0.000 0.482 260 G N 1.104 109.959 108.800 0.092 0.000 2.615 260 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 260 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 260 G C -0.445 174.536 174.900 0.134 0.000 1.339 260 G CA -0.221 44.923 45.100 0.073 0.000 0.884 260 G HN 0.631 nan 8.290 nan 0.000 0.559 261 S N -1.439 114.302 115.700 0.069 0.000 2.618 261 S HA 0.838 5.307 4.470 -0.001 0.000 0.277 261 S C -0.762 173.817 174.600 -0.035 0.000 1.138 261 S CA -0.531 57.703 58.200 0.057 0.000 0.844 261 S CB 2.286 65.438 63.200 -0.080 0.000 1.127 261 S HN 1.314 nan 8.310 nan 0.000 0.474 262 I N 1.316 121.861 120.570 -0.042 0.000 2.533 262 I HA 0.558 4.728 4.170 -0.001 0.000 0.290 262 I C -0.525 175.533 176.117 -0.099 0.000 1.056 262 I CA -0.423 60.853 61.300 -0.040 0.000 1.057 262 I CB 2.314 40.340 38.000 0.043 0.000 1.240 262 I HN 0.622 nan 8.210 nan 0.000 0.423 263 S N 3.900 119.562 115.700 -0.064 0.000 2.599 263 S HA 0.850 5.319 4.470 -0.001 0.000 0.294 263 S C -0.790 173.834 174.600 0.039 0.000 1.094 263 S CA -0.610 57.593 58.200 0.004 0.000 0.931 263 S CB 2.294 65.512 63.200 0.030 0.000 1.093 263 S HN 0.875 nan 8.310 nan 0.000 0.488 264 C N 0.720 120.072 119.300 0.087 0.000 3.295 264 C HA 0.851 5.310 4.460 -0.001 0.000 0.341 264 C C -1.433 173.602 174.990 0.075 0.000 1.418 264 C CA -1.002 58.019 59.018 0.005 0.000 1.240 264 C CB 1.216 28.865 27.740 -0.152 0.000 1.562 264 C HN 0.998 nan 8.230 nan 0.000 0.457 265 R N 0.248 120.722 120.500 -0.044 0.000 2.604 265 R HA 0.663 5.002 4.340 -0.001 0.000 0.281 265 R C -2.031 174.213 176.300 -0.094 0.000 1.020 265 R CA -0.512 55.621 56.100 0.055 0.000 0.899 265 R CB 1.375 31.709 30.300 0.056 0.000 1.205 265 R HN 0.745 nan 8.270 nan 0.000 0.450 266 F N 4.374 124.373 119.950 0.082 0.000 2.411 266 F HA 0.270 4.797 4.527 -0.001 0.000 0.355 266 F C 0.739 176.569 175.800 0.050 0.000 1.117 266 F CA -0.221 57.812 58.000 0.055 0.000 1.139 266 F CB 1.500 40.551 39.000 0.086 0.000 1.120 266 F HN 0.221 nan 8.300 nan 0.000 0.493 267 V N 0.000 119.997 119.914 0.139 0.000 2.409 267 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 267 V CA 0.000 62.361 62.300 0.101 0.000 1.235 267 V CB 0.000 31.853 31.823 0.050 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556