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 2zcx_1_A DATA FIRST_RESID 19 DATA SEQUENCE QAKQQREEAI LDAARELGTE RGIREITLTD IAATVGMHKS ALLRYFETRE DATA SEQUENCE QIFLKITAEG WKEWSAELCA RLRELPGAAP DAVGQVFAAT LAARPLFCDL DATA SEQUENCE LAQAPLNLER NVSVESVRSF KIATLDEVGR IGAELRRLLG VDETQAVDVI DATA SEQUENCE ATATSLAGAL WQMATPGPHI QTLYRSDPRL AHAVVEVEPR LNRVLGALLR DATA SEQUENCE GIADG 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 176.019 176.000 0.032 0.000 1.003 19 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 19 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 20 A N 0.936 123.777 122.820 0.036 0.000 2.252 20 A HA -0.036 4.287 4.320 0.006 0.000 0.207 20 A C 1.795 179.421 177.584 0.070 0.000 1.194 20 A CA 1.287 53.347 52.037 0.040 0.000 0.809 20 A CB 0.009 19.032 19.000 0.038 0.000 0.814 20 A HN 0.373 nan 8.150 nan 0.000 0.482 21 K N -0.869 119.583 120.400 0.088 0.000 2.262 21 K HA 0.087 4.410 4.320 0.006 0.000 0.200 21 K C 1.785 178.462 176.600 0.129 0.000 1.058 21 K CA 1.188 57.573 56.287 0.163 0.000 0.974 21 K CB -0.140 32.430 32.500 0.116 0.000 0.910 21 K HN 0.163 nan 8.250 nan 0.000 0.484 22 Q N 0.140 119.982 119.800 0.069 0.000 2.269 22 Q HA 0.078 4.421 4.340 0.006 0.000 0.201 22 Q C 1.632 177.650 176.000 0.029 0.000 0.946 22 Q CA 1.322 57.156 55.803 0.051 0.000 0.877 22 Q CB 0.233 28.994 28.738 0.038 0.000 0.963 22 Q HN 0.337 nan 8.270 nan 0.000 0.472 23 Q N -1.012 118.798 119.800 0.016 0.000 2.212 23 Q HA 0.055 4.399 4.340 0.006 0.000 0.199 23 Q C 1.787 177.764 176.000 -0.039 0.000 0.950 23 Q CA 0.862 56.662 55.803 -0.004 0.000 0.863 23 Q CB 0.068 28.804 28.738 -0.002 0.000 0.944 23 Q HN 0.107 nan 8.270 nan 0.000 0.465 24 R N 0.519 120.977 120.500 -0.069 0.000 2.073 24 R HA -0.108 4.235 4.340 0.006 0.000 0.234 24 R C 1.973 178.103 176.300 -0.283 0.000 1.134 24 R CA 1.659 57.633 56.100 -0.209 0.000 0.952 24 R CB -0.154 29.962 30.300 -0.305 0.000 0.850 24 R HN 0.350 nan 8.270 nan 0.000 0.433 25 E N -0.037 120.052 120.200 -0.185 0.000 2.077 25 E HA -0.234 4.120 4.350 0.006 0.000 0.193 25 E C 1.679 178.314 176.600 0.058 0.000 0.989 25 E CA 1.349 57.728 56.400 -0.035 0.000 0.800 25 E CB -0.012 29.738 29.700 0.082 0.000 0.746 25 E HN 0.411 nan 8.360 nan 0.000 0.452 26 E N -0.546 119.668 120.200 0.024 0.000 2.204 26 E HA -0.151 4.202 4.350 0.006 0.000 0.194 26 E C 1.746 178.342 176.600 -0.006 0.000 0.989 26 E CA 0.764 57.179 56.400 0.024 0.000 0.824 26 E CB -0.001 29.710 29.700 0.018 0.000 0.756 26 E HN 0.329 nan 8.360 nan 0.000 0.477 27 A N 0.640 123.440 122.820 -0.034 0.000 1.930 27 A HA -0.055 4.268 4.320 0.006 0.000 0.215 27 A C 2.044 179.595 177.584 -0.055 0.000 1.176 27 A CA 0.600 52.609 52.037 -0.046 0.000 0.632 27 A CB -0.326 18.637 19.000 -0.061 0.000 0.819 27 A HN 0.245 nan 8.150 nan 0.000 0.445 28 I N -0.136 120.398 120.570 -0.060 0.000 2.315 28 I HA -0.238 3.935 4.170 0.006 0.000 0.248 28 I C 2.275 178.335 176.117 -0.096 0.000 1.117 28 I CA 0.966 62.233 61.300 -0.057 0.000 1.404 28 I CB -0.274 37.742 38.000 0.026 0.000 1.071 28 I HN 0.290 nan 8.210 nan 0.000 0.419 29 L N 0.077 121.256 121.223 -0.073 0.000 2.056 29 L HA -0.206 4.137 4.340 0.006 0.000 0.207 29 L C 2.163 178.980 176.870 -0.089 0.000 1.078 29 L CA 1.220 55.985 54.840 -0.125 0.000 0.749 29 L CB -0.706 41.320 42.059 -0.054 0.000 0.901 29 L HN 0.265 nan 8.230 nan 0.000 0.433 30 D N 0.371 120.741 120.400 -0.051 0.000 2.144 30 D HA -0.154 4.490 4.640 0.006 0.000 0.199 30 D C 2.206 178.481 176.300 -0.041 0.000 0.984 30 D CA 1.503 55.481 54.000 -0.036 0.000 0.834 30 D CB 0.097 40.882 40.800 -0.025 0.000 0.955 30 D HN 0.318 nan 8.370 nan 0.000 0.465 31 A N 1.199 123.987 122.820 -0.054 0.000 1.933 31 A HA -0.032 4.291 4.320 0.006 0.000 0.218 31 A C 2.340 179.891 177.584 -0.054 0.000 1.175 31 A CA 2.020 54.027 52.037 -0.050 0.000 0.628 31 A CB -0.546 18.420 19.000 -0.056 0.000 0.814 31 A HN 0.238 nan 8.150 nan 0.000 0.444 32 A N -0.481 122.279 122.820 -0.101 0.000 1.898 32 A HA -0.126 4.197 4.320 0.006 0.000 0.216 32 A C 2.270 179.851 177.584 -0.005 0.000 1.181 32 A CA 1.485 53.448 52.037 -0.123 0.000 0.620 32 A CB -0.443 18.348 19.000 -0.349 0.000 0.819 32 A HN 0.514 nan 8.150 nan 0.000 0.442 33 R N -0.077 120.412 120.500 -0.017 0.000 2.070 33 R HA -0.164 4.179 4.340 0.006 0.000 0.233 33 R C 2.294 178.604 176.300 0.017 0.000 1.137 33 R CA 1.711 57.825 56.100 0.023 0.000 0.945 33 R CB -0.341 29.961 30.300 0.004 0.000 0.845 33 R HN 0.886 nan 8.270 nan 0.000 0.430 34 E N 0.232 120.431 120.200 -0.001 0.000 2.204 34 E HA -0.187 4.166 4.350 0.006 0.000 0.194 34 E C 1.792 178.392 176.600 -0.000 0.000 0.989 34 E CA 0.794 57.190 56.400 -0.006 0.000 0.824 34 E CB -0.149 29.544 29.700 -0.012 0.000 0.756 34 E HN 0.149 nan 8.360 nan 0.000 0.477 35 L N 1.342 122.572 121.223 0.012 0.000 2.109 35 L HA 0.106 4.449 4.340 0.006 0.000 0.207 35 L C 2.339 179.227 176.870 0.029 0.000 1.086 35 L CA 1.967 56.819 54.840 0.021 0.000 0.760 35 L CB -0.616 41.463 42.059 0.033 0.000 0.910 35 L HN 0.286 nan 8.230 nan 0.000 0.437 36 G N -2.501 106.331 108.800 0.053 0.000 2.421 36 G HA2 -0.175 3.789 3.960 0.006 0.000 0.217 36 G HA3 -0.175 3.789 3.960 0.006 0.000 0.217 36 G C 1.466 176.350 174.900 -0.025 0.000 1.143 36 G CA 0.994 46.110 45.100 0.027 0.000 0.784 36 G HN 0.360 nan 8.290 nan 0.000 0.541 37 T N 0.280 114.821 114.554 -0.022 0.000 2.867 37 T HA -0.024 4.330 4.350 0.006 0.000 0.268 37 T C 2.161 176.835 174.700 -0.044 0.000 1.057 37 T CA 1.113 63.186 62.100 -0.046 0.000 1.136 37 T CB 0.009 68.856 68.868 -0.036 0.000 0.874 37 T HN 0.175 nan 8.240 nan 0.000 0.466 38 E N 1.688 121.872 120.200 -0.027 0.000 2.028 38 E HA -0.049 4.305 4.350 0.006 0.000 0.190 38 E C 2.059 178.643 176.600 -0.026 0.000 0.984 38 E CA 0.918 57.304 56.400 -0.023 0.000 0.800 38 E CB 0.086 29.778 29.700 -0.014 0.000 0.758 38 E HN 0.573 nan 8.360 nan 0.000 0.448 39 R N -0.877 119.608 120.500 -0.026 0.000 2.572 39 R HA 0.359 4.702 4.340 0.006 0.000 0.370 39 R C 0.539 176.813 176.300 -0.043 0.000 1.005 39 R CA 0.451 56.534 56.100 -0.028 0.000 1.146 39 R CB 0.531 30.820 30.300 -0.017 0.000 1.390 39 R HN 0.126 nan 8.270 nan 0.000 0.553 40 G N 1.228 109.992 108.800 -0.061 0.000 2.710 40 G HA2 -0.168 3.796 3.960 0.006 0.000 0.668 40 G HA3 -0.168 3.796 3.960 0.006 0.000 0.668 40 G C -0.001 174.830 174.900 -0.114 0.000 1.320 40 G CA -0.321 44.725 45.100 -0.091 0.000 0.860 40 G HN 0.017 nan 8.290 nan 0.000 0.538 41 I N 0.301 120.760 120.570 -0.184 0.000 3.883 41 I HA 0.076 4.249 4.170 0.006 0.000 0.305 41 I C 2.556 178.468 176.117 -0.342 0.000 1.247 41 I CA 1.147 62.245 61.300 -0.335 0.000 1.350 41 I CB -0.585 37.127 38.000 -0.481 0.000 1.194 41 I HN 0.740 nan 8.210 nan 0.000 0.441 42 R N 1.855 122.220 120.500 -0.225 0.000 2.387 42 R HA -0.022 4.321 4.340 0.006 0.000 0.203 42 R C 0.105 176.338 176.300 -0.112 0.000 1.121 42 R CA 0.745 56.745 56.100 -0.168 0.000 1.129 42 R CB -0.403 29.829 30.300 -0.114 0.000 0.905 42 R HN 0.388 nan 8.270 nan 0.000 0.477 43 E N 0.082 120.219 120.200 -0.104 0.000 2.767 43 E HA 0.212 4.565 4.350 0.006 0.000 0.192 43 E C -0.708 175.881 176.600 -0.018 0.000 0.938 43 E CA -0.271 56.099 56.400 -0.049 0.000 1.312 43 E CB 0.724 30.402 29.700 -0.036 0.000 1.072 43 E HN 0.082 nan 8.360 nan 0.000 0.511 44 I N 1.570 122.133 120.570 -0.012 0.000 2.441 44 I HA 0.191 4.364 4.170 0.006 0.000 0.287 44 I C 0.662 176.855 176.117 0.126 0.000 1.049 44 I CA 0.324 61.674 61.300 0.084 0.000 1.381 44 I CB 1.155 39.287 38.000 0.220 0.000 1.409 44 I HN -0.069 nan 8.210 nan 0.000 0.523 45 T N 4.836 119.445 114.554 0.091 0.000 2.945 45 T HA 0.299 4.653 4.350 0.006 0.000 0.286 45 T C 0.939 175.676 174.700 0.062 0.000 1.025 45 T CA -0.562 61.584 62.100 0.076 0.000 1.039 45 T CB 1.171 70.064 68.868 0.042 0.000 1.068 45 T HN 0.474 nan 8.240 nan 0.000 0.497 46 L N 3.409 124.662 121.223 0.049 0.000 2.131 46 L HA 0.024 4.367 4.340 0.006 0.000 0.210 46 L C 2.435 179.317 176.870 0.019 0.000 1.092 46 L CA 2.108 56.962 54.840 0.023 0.000 0.759 46 L CB -0.914 41.166 42.059 0.034 0.000 0.903 46 L HN 0.802 nan 8.230 nan 0.000 0.435 47 T N -0.736 113.832 114.554 0.023 0.000 2.737 47 T HA -0.141 4.212 4.350 0.006 0.000 0.265 47 T C 1.460 176.163 174.700 0.005 0.000 1.038 47 T CA 1.437 63.546 62.100 0.015 0.000 1.144 47 T CB -0.304 68.573 68.868 0.016 0.000 0.866 47 T HN 0.388 nan 8.240 nan 0.000 0.434 48 D N 1.218 121.624 120.400 0.009 0.000 2.123 48 D HA -0.051 4.592 4.640 0.006 0.000 0.196 48 D C 2.109 178.405 176.300 -0.006 0.000 0.992 48 D CA 0.908 54.911 54.000 0.004 0.000 0.833 48 D CB -0.368 40.441 40.800 0.017 0.000 0.954 48 D HN 0.377 nan 8.370 nan 0.000 0.455 49 I N 1.386 121.950 120.570 -0.010 0.000 2.226 49 I HA -0.255 3.918 4.170 0.006 0.000 0.245 49 I C 2.605 178.704 176.117 -0.031 0.000 1.100 49 I CA 1.055 62.334 61.300 -0.035 0.000 1.374 49 I CB -0.284 37.670 38.000 -0.076 0.000 1.057 49 I HN -0.079 nan 8.210 nan 0.000 0.413 50 A N 0.875 123.685 122.820 -0.017 0.000 1.877 50 A HA -0.175 4.149 4.320 0.006 0.000 0.216 50 A C 2.569 180.133 177.584 -0.032 0.000 1.186 50 A CA 1.933 53.962 52.037 -0.013 0.000 0.620 50 A CB -0.921 18.081 19.000 0.004 0.000 0.822 50 A HN 0.430 nan 8.150 nan 0.000 0.443 51 A N -1.044 121.756 122.820 -0.033 0.000 1.940 51 A HA -0.097 4.226 4.320 0.006 0.000 0.219 51 A C 2.296 179.857 177.584 -0.037 0.000 1.176 51 A CA 2.360 54.372 52.037 -0.041 0.000 0.631 51 A CB -1.220 17.761 19.000 -0.031 0.000 0.814 51 A HN 0.454 nan 8.150 nan 0.000 0.446 52 T N -0.010 114.526 114.554 -0.030 0.000 2.737 52 T HA -0.103 4.250 4.350 0.006 0.000 0.265 52 T C 1.867 176.547 174.700 -0.033 0.000 1.038 52 T CA 1.911 63.994 62.100 -0.029 0.000 1.144 52 T CB -0.658 68.194 68.868 -0.026 0.000 0.866 52 T HN 0.610 nan 8.240 nan 0.000 0.434 53 V N -0.441 119.450 119.914 -0.037 0.000 3.380 53 V HA 0.393 4.516 4.120 0.006 0.000 0.268 53 V C 1.509 177.581 176.094 -0.037 0.000 1.168 53 V CA 0.306 62.582 62.300 -0.040 0.000 1.156 53 V CB -1.584 30.210 31.823 -0.049 0.000 0.785 53 V HN 0.595 nan 8.190 nan 0.000 0.487 54 G N 1.202 109.977 108.800 -0.042 0.000 2.298 54 G HA2 -0.243 3.721 3.960 0.006 0.000 0.287 54 G HA3 -0.243 3.721 3.960 0.006 0.000 0.287 54 G C -0.261 174.610 174.900 -0.048 0.000 1.075 54 G CA 0.740 45.810 45.100 -0.049 0.000 0.960 54 G HN 1.181 nan 8.290 nan 0.000 0.502 55 M N -2.097 117.472 119.600 -0.052 0.000 2.575 55 M HA 0.696 5.180 4.480 0.006 0.000 0.284 55 M C -0.387 175.888 176.300 -0.042 0.000 1.253 55 M CA -1.237 54.059 55.300 -0.006 0.000 0.861 55 M CB 1.120 33.747 32.600 0.044 0.000 1.733 55 M HN 0.063 nan 8.290 nan 0.000 0.462 56 H N 1.161 120.248 119.070 0.028 0.000 2.771 56 H HA 0.176 4.734 4.556 0.003 0.000 0.364 56 H C 0.759 176.111 175.328 0.039 0.000 1.133 56 H CA 0.524 56.590 56.048 0.029 0.000 1.423 56 H CB 1.054 30.832 29.762 0.027 0.000 1.425 56 H HN 0.743 nan 8.280 nan 0.000 0.606 57 K N 0.922 121.406 120.400 0.139 0.000 2.097 57 K HA -0.190 4.133 4.320 0.006 0.000 0.206 57 K C 1.980 178.647 176.600 0.111 0.000 1.049 57 K CA 1.482 57.829 56.287 0.100 0.000 0.933 57 K CB 0.026 32.571 32.500 0.074 0.000 0.717 57 K HN 0.688 nan 8.250 nan 0.000 0.442 58 S N 0.277 116.048 115.700 0.118 0.000 2.368 58 S HA -0.145 4.328 4.470 0.006 0.000 0.225 58 S C 2.191 176.845 174.600 0.090 0.000 1.030 58 S CA 1.002 59.252 58.200 0.083 0.000 0.999 58 S CB -0.427 62.805 63.200 0.053 0.000 0.844 58 S HN 0.386 nan 8.310 nan 0.000 0.459 59 A N 1.705 124.601 122.820 0.126 0.000 1.930 59 A HA 0.152 4.476 4.320 0.006 0.000 0.217 59 A C 2.207 179.930 177.584 0.232 0.000 1.175 59 A CA 1.378 53.507 52.037 0.154 0.000 0.627 59 A CB -0.810 18.293 19.000 0.173 0.000 0.815 59 A HN 0.505 nan 8.150 nan 0.000 0.443 60 L N -0.095 121.249 121.223 0.201 0.000 2.083 60 L HA -0.055 4.288 4.340 0.006 0.000 0.209 60 L C 2.075 179.093 176.870 0.247 0.000 1.083 60 L CA 1.568 56.548 54.840 0.233 0.000 0.752 60 L CB -0.601 41.546 42.059 0.145 0.000 0.899 60 L HN 0.388 nan 8.230 nan 0.000 0.433 61 L N -0.872 120.444 121.223 0.155 0.000 2.353 61 L HA -0.149 4.194 4.340 0.006 0.000 0.220 61 L C 2.594 179.492 176.870 0.046 0.000 1.133 61 L CA 0.750 55.655 54.840 0.108 0.000 0.798 61 L CB -0.476 41.625 42.059 0.071 0.000 0.922 61 L HN 0.273 nan 8.230 nan 0.000 0.445 62 R N -1.221 119.286 120.500 0.012 0.000 2.115 62 R HA -0.121 4.222 4.340 0.006 0.000 0.226 62 R C 1.983 178.089 176.300 -0.323 0.000 1.100 62 R CA 1.261 57.261 56.100 -0.166 0.000 0.980 62 R CB -0.203 29.949 30.300 -0.247 0.000 0.875 62 R HN 0.336 nan 8.270 nan 0.000 0.445 63 Y N -0.992 119.205 120.300 -0.172 0.000 2.301 63 Y HA 0.096 4.649 4.550 0.004 0.000 0.295 63 Y C 0.384 175.832 175.900 -0.752 0.000 1.119 63 Y CA 0.477 58.302 58.100 -0.458 0.000 1.162 63 Y CB 0.422 38.618 38.460 -0.439 0.000 1.046 63 Y HN -0.177 nan 8.280 nan 0.000 0.538 64 F N 0.274 120.303 119.950 0.132 0.000 2.557 64 F HA 0.238 4.768 4.527 0.004 0.000 0.316 64 F C 0.976 176.793 175.800 0.029 0.000 1.141 64 F CA -1.713 56.320 58.000 0.054 0.000 0.922 64 F CB 1.364 40.376 39.000 0.020 0.000 1.194 64 F HN -0.001 nan 8.300 nan 0.000 0.443 65 E N 0.459 120.765 120.200 0.177 0.000 2.077 65 E HA -0.056 4.298 4.350 0.006 0.000 0.193 65 E C 0.276 176.936 176.600 0.099 0.000 0.989 65 E CA 1.565 58.028 56.400 0.104 0.000 0.800 65 E CB 0.003 29.746 29.700 0.072 0.000 0.746 65 E HN 0.600 nan 8.360 nan 0.000 0.452 66 T N -2.228 112.390 114.554 0.107 0.000 2.787 66 T HA 0.435 4.788 4.350 0.006 0.000 0.297 66 T C 0.304 175.027 174.700 0.039 0.000 1.221 66 T CA -0.585 61.557 62.100 0.070 0.000 1.006 66 T CB 1.737 70.639 68.868 0.057 0.000 1.328 66 T HN 0.147 nan 8.240 nan 0.000 0.509 67 R N 0.606 121.127 120.500 0.035 0.000 2.189 67 R HA 0.128 4.471 4.340 0.006 0.000 0.223 67 R C 1.476 177.823 176.300 0.078 0.000 1.092 67 R CA 1.374 57.479 56.100 0.008 0.000 0.989 67 R CB -0.977 29.404 30.300 0.135 0.000 0.876 67 R HN 0.716 nan 8.270 nan 0.000 0.457 68 E N 0.862 121.125 120.200 0.104 0.000 2.150 68 E HA -0.142 4.211 4.350 0.006 0.000 0.193 68 E C 1.909 178.524 176.600 0.026 0.000 0.985 68 E CA 1.146 57.610 56.400 0.106 0.000 0.814 68 E CB -0.089 29.642 29.700 0.053 0.000 0.752 68 E HN 0.525 nan 8.360 nan 0.000 0.466 69 Q N 0.100 119.903 119.800 0.004 0.000 2.172 69 Q HA -0.079 4.264 4.340 0.006 0.000 0.200 69 Q C 1.999 177.935 176.000 -0.107 0.000 0.964 69 Q CA 0.750 56.564 55.803 0.017 0.000 0.855 69 Q CB 0.125 28.945 28.738 0.136 0.000 0.918 69 Q HN 0.342 nan 8.270 nan 0.000 0.444 70 I N -0.123 120.239 120.570 -0.346 0.000 2.202 70 I HA -0.240 3.933 4.170 0.006 0.000 0.242 70 I C 1.530 177.300 176.117 -0.579 0.000 1.091 70 I CA 0.987 61.806 61.300 -0.802 0.000 1.368 70 I CB -0.190 37.204 38.000 -1.011 0.000 1.058 70 I HN 0.178 nan 8.210 nan 0.000 0.410 71 F N 0.001 119.839 119.950 -0.186 0.000 2.325 71 F HA -0.133 4.396 4.527 0.003 0.000 0.299 71 F C 2.142 177.881 175.800 -0.102 0.000 1.090 71 F CA 0.779 58.705 58.000 -0.123 0.000 1.392 71 F CB -0.560 38.379 39.000 -0.102 0.000 1.053 71 F HN -0.008 nan 8.300 nan 0.000 0.521 72 L N 0.378 121.592 121.223 -0.014 0.000 2.109 72 L HA -0.132 4.212 4.340 0.006 0.000 0.207 72 L C 2.352 179.230 176.870 0.013 0.000 1.086 72 L CA 1.673 56.406 54.840 -0.179 0.000 0.760 72 L CB -0.752 41.107 42.059 -0.333 0.000 0.910 72 L HN 0.024 nan 8.230 nan 0.000 0.437 73 K N -0.591 119.830 120.400 0.036 0.000 2.155 73 K HA -0.079 4.245 4.320 0.006 0.000 0.203 73 K C 2.004 178.688 176.600 0.141 0.000 1.052 73 K CA 1.219 57.583 56.287 0.128 0.000 0.948 73 K CB -0.076 32.496 32.500 0.120 0.000 0.728 73 K HN 0.314 nan 8.250 nan 0.000 0.448 74 I N 0.385 121.003 120.570 0.080 0.000 2.439 74 I HA -0.189 3.984 4.170 0.006 0.000 0.251 74 I C 1.772 178.034 176.117 0.243 0.000 1.139 74 I CA 0.969 62.340 61.300 0.119 0.000 1.438 74 I CB -0.187 37.864 38.000 0.084 0.000 1.085 74 I HN 0.192 nan 8.210 nan 0.000 0.427 75 T N 0.838 115.578 114.554 0.310 0.000 2.777 75 T HA -0.104 4.249 4.350 0.006 0.000 0.266 75 T C 2.081 177.198 174.700 0.694 0.000 1.040 75 T CA 1.412 63.805 62.100 0.489 0.000 1.141 75 T CB -0.182 68.960 68.868 0.456 0.000 0.868 75 T HN 0.454 nan 8.240 nan 0.000 0.444 76 A N 1.636 124.835 122.820 0.632 0.000 1.898 76 A HA -0.094 4.229 4.320 0.006 0.000 0.216 76 A C 2.182 179.989 177.584 0.371 0.000 1.181 76 A CA 1.358 53.724 52.037 0.549 0.000 0.620 76 A CB -0.455 18.815 19.000 0.450 0.000 0.819 76 A HN 0.544 nan 8.150 nan 0.000 0.442 77 E N -0.589 119.770 120.200 0.265 0.000 2.110 77 E HA -0.118 4.235 4.350 0.006 0.000 0.193 77 E C 2.084 178.748 176.600 0.106 0.000 0.988 77 E CA 0.732 57.227 56.400 0.158 0.000 0.804 77 E CB -0.327 29.440 29.700 0.112 0.000 0.745 77 E HN 0.620 nan 8.360 nan 0.000 0.458 78 G N 0.364 109.240 108.800 0.126 0.000 2.408 78 G HA2 -0.236 3.727 3.960 0.006 0.000 0.217 78 G HA3 -0.236 3.727 3.960 0.006 0.000 0.217 78 G C 1.038 175.642 174.900 -0.494 0.000 1.150 78 G CA 0.327 45.318 45.100 -0.183 0.000 0.776 78 G HN 0.262 nan 8.290 nan 0.000 0.542 79 W N 1.208 122.493 121.300 -0.024 0.000 2.381 79 W HA 0.070 4.732 4.660 0.005 0.000 0.301 79 W C 2.822 179.352 176.519 0.019 0.000 1.205 79 W CA 1.289 58.707 57.345 0.121 0.000 1.285 79 W CB 0.175 29.788 29.460 0.256 0.000 1.133 79 W HN 0.098 nan 8.180 nan 0.000 0.521 80 K N -0.154 120.387 120.400 0.236 0.000 2.026 80 K HA -0.208 4.115 4.320 0.006 0.000 0.208 80 K C 1.845 178.456 176.600 0.018 0.000 1.048 80 K CA 1.348 57.702 56.287 0.112 0.000 0.929 80 K CB -0.606 31.946 32.500 0.086 0.000 0.713 80 K HN 0.099 nan 8.250 nan 0.000 0.439 81 E N 0.735 120.920 120.200 -0.025 0.000 2.051 81 E HA -0.204 4.149 4.350 0.006 0.000 0.192 81 E C 1.835 178.389 176.600 -0.077 0.000 0.991 81 E CA 1.166 57.529 56.400 -0.062 0.000 0.799 81 E CB -0.165 29.486 29.700 -0.081 0.000 0.748 81 E HN 0.382 nan 8.360 nan 0.000 0.449 82 W N 1.424 122.501 121.300 -0.372 0.000 2.381 82 W HA -0.120 4.544 4.660 0.006 0.000 0.301 82 W C 2.688 179.086 176.519 -0.201 0.000 1.205 82 W CA 2.189 59.314 57.345 -0.367 0.000 1.285 82 W CB -0.887 28.175 29.460 -0.663 0.000 1.133 82 W HN 0.031 nan 8.180 nan 0.000 0.521 83 S N 0.295 115.794 115.700 -0.335 0.000 2.359 83 S HA -0.217 4.257 4.470 0.006 0.000 0.224 83 S C 2.092 176.488 174.600 -0.339 0.000 1.035 83 S CA 2.251 60.187 58.200 -0.441 0.000 1.018 83 S CB -0.946 62.194 63.200 -0.100 0.000 0.876 83 S HN 0.339 nan 8.310 nan 0.000 0.448 84 A N 0.772 123.476 122.820 -0.193 0.000 1.933 84 A HA -0.097 4.227 4.320 0.006 0.000 0.218 84 A C 2.001 179.487 177.584 -0.164 0.000 1.175 84 A CA 2.081 54.033 52.037 -0.141 0.000 0.628 84 A CB -0.891 18.061 19.000 -0.081 0.000 0.814 84 A HN 0.673 nan 8.150 nan 0.000 0.444 85 E N -0.288 119.800 120.200 -0.186 0.000 2.028 85 E HA -0.153 4.201 4.350 0.006 0.000 0.191 85 E C 1.804 178.271 176.600 -0.220 0.000 0.988 85 E CA 1.314 57.622 56.400 -0.153 0.000 0.799 85 E CB -0.423 29.224 29.700 -0.088 0.000 0.755 85 E HN 0.365 nan 8.360 nan 0.000 0.447 86 L N 0.152 121.126 121.223 -0.414 0.000 2.017 86 L HA -0.149 4.195 4.340 0.006 0.000 0.208 86 L C 2.230 178.894 176.870 -0.344 0.000 1.073 86 L CA 1.826 56.369 54.840 -0.496 0.000 0.745 86 L CB -0.783 40.679 42.059 -0.996 0.000 0.894 86 L HN 0.361 nan 8.230 nan 0.000 0.432 87 C N -0.680 118.436 119.300 -0.307 0.000 2.440 87 C HA 0.001 4.464 4.460 0.006 0.000 0.278 87 C C 2.975 177.891 174.990 -0.123 0.000 1.295 87 C CA 0.448 59.352 59.018 -0.189 0.000 1.738 87 C CB -1.573 26.071 27.740 -0.160 0.000 1.987 87 C HN 0.702 nan 8.230 nan 0.000 0.492 88 A N 0.702 123.452 122.820 -0.118 0.000 1.972 88 A HA -0.175 4.149 4.320 0.006 0.000 0.219 88 A C 2.238 179.784 177.584 -0.063 0.000 1.169 88 A CA 1.376 53.367 52.037 -0.076 0.000 0.635 88 A CB -0.413 18.546 19.000 -0.068 0.000 0.810 88 A HN 0.685 nan 8.150 nan 0.000 0.446 89 R N -0.797 119.657 120.500 -0.077 0.000 2.075 89 R HA 0.148 4.491 4.340 0.006 0.000 0.226 89 R C 1.968 178.245 176.300 -0.038 0.000 1.114 89 R CA 1.063 57.133 56.100 -0.051 0.000 0.972 89 R CB -0.398 29.871 30.300 -0.053 0.000 0.869 89 R HN 0.456 nan 8.270 nan 0.000 0.437 90 L N 0.354 121.543 121.223 -0.056 0.000 2.201 90 L HA -0.085 4.259 4.340 0.006 0.000 0.212 90 L C 2.549 179.410 176.870 -0.014 0.000 1.105 90 L CA 0.933 55.760 54.840 -0.022 0.000 0.775 90 L CB -0.274 41.770 42.059 -0.025 0.000 0.913 90 L HN 0.137 nan 8.230 nan 0.000 0.440 91 R N 0.348 120.831 120.500 -0.029 0.000 2.293 91 R HA -0.108 4.235 4.340 0.006 0.000 0.219 91 R C 0.843 177.136 176.300 -0.012 0.000 1.091 91 R CA 0.831 56.919 56.100 -0.021 0.000 1.004 91 R CB 0.215 30.497 30.300 -0.031 0.000 0.865 91 R HN 0.340 nan 8.270 nan 0.000 0.469 92 E N 0.006 120.200 120.200 -0.010 0.000 2.624 92 E HA 0.080 4.433 4.350 0.006 0.000 0.210 92 E C -0.691 175.911 176.600 0.003 0.000 0.997 92 E CA -0.161 56.237 56.400 -0.004 0.000 0.999 92 E CB 0.636 30.332 29.700 -0.006 0.000 1.040 92 E HN 0.097 nan 8.360 nan 0.000 0.469 93 L N 2.124 123.351 121.223 0.007 0.000 2.358 93 L HA 0.358 4.701 4.340 0.006 0.000 0.268 93 L C -2.077 174.802 176.870 0.015 0.000 1.032 93 L CA -2.089 52.760 54.840 0.015 0.000 0.805 93 L CB 0.576 42.651 42.059 0.026 0.000 1.253 93 L HN -0.145 nan 8.230 nan 0.000 0.452 94 P HA 0.164 nan 4.420 nan 0.000 0.280 94 P C 0.060 177.371 177.300 0.018 0.000 1.386 94 P CA -0.436 62.673 63.100 0.015 0.000 0.899 94 P CB 0.545 32.253 31.700 0.014 0.000 1.098 95 G N 2.998 111.808 108.800 0.016 0.000 2.608 95 G HA2 0.216 4.179 3.960 0.006 0.000 0.283 95 G HA3 0.216 4.179 3.960 0.006 0.000 0.283 95 G C 0.816 175.725 174.900 0.016 0.000 0.648 95 G CA 0.342 45.453 45.100 0.018 0.000 2.117 95 G HN 0.734 nan 8.290 nan 0.000 0.545 96 A N -0.057 122.773 122.820 0.018 0.000 2.396 96 A HA 0.535 4.858 4.320 0.006 0.000 0.219 96 A C 0.689 178.281 177.584 0.014 0.000 2.865 96 A CA 0.468 52.513 52.037 0.014 0.000 1.566 96 A CB -0.503 18.503 19.000 0.011 0.000 0.258 96 A HN 1.718 nan 8.150 nan 0.000 0.553 97 A N 1.155 123.986 122.820 0.019 0.000 2.412 97 A HA 0.700 5.023 4.320 0.006 0.000 0.334 97 A C -1.403 176.194 177.584 0.022 0.000 1.419 97 A CA -1.309 50.739 52.037 0.019 0.000 0.930 97 A CB 0.333 19.346 19.000 0.022 0.000 1.149 97 A HN 0.061 nan 8.150 nan 0.000 0.515 98 P HA -0.155 nan 4.420 nan 0.000 0.213 98 P C 0.649 177.954 177.300 0.009 0.000 1.170 98 P CA 1.226 64.328 63.100 0.004 0.000 0.898 98 P CB 0.297 31.994 31.700 -0.006 0.000 0.787 99 D N -0.925 119.482 120.400 0.012 0.000 2.149 99 D HA -0.138 4.505 4.640 0.006 0.000 0.198 99 D C 1.946 178.268 176.300 0.036 0.000 0.990 99 D CA 1.578 55.589 54.000 0.018 0.000 0.839 99 D CB -0.724 40.085 40.800 0.015 0.000 0.948 99 D HN 0.078 nan 8.370 nan 0.000 0.460 100 A N 0.207 123.051 122.820 0.040 0.000 1.929 100 A HA -0.082 4.241 4.320 0.006 0.000 0.216 100 A C 2.488 180.124 177.584 0.087 0.000 1.176 100 A CA 0.884 52.954 52.037 0.055 0.000 0.628 100 A CB -0.501 18.526 19.000 0.044 0.000 0.816 100 A HN 0.144 nan 8.150 nan 0.000 0.444 101 V N -0.078 119.891 119.914 0.092 0.000 2.358 101 V HA -0.142 3.981 4.120 0.006 0.000 0.246 101 V C 2.834 179.063 176.094 0.226 0.000 1.047 101 V CA 1.859 64.256 62.300 0.163 0.000 1.035 101 V CB -1.412 30.484 31.823 0.122 0.000 0.658 101 V HN 0.587 nan 8.190 nan 0.000 0.452 102 G N -1.095 107.761 108.800 0.094 0.000 2.440 102 G HA2 -0.326 3.637 3.960 0.006 0.000 0.218 102 G HA3 -0.326 3.637 3.960 0.006 0.000 0.218 102 G C 1.550 176.550 174.900 0.167 0.000 1.154 102 G CA 0.854 45.998 45.100 0.072 0.000 0.767 102 G HN 0.420 nan 8.290 nan 0.000 0.552 103 Q N 0.351 120.231 119.800 0.132 0.000 2.124 103 Q HA -0.070 4.273 4.340 0.006 0.000 0.202 103 Q C 2.793 178.888 176.000 0.158 0.000 0.977 103 Q CA 1.291 57.166 55.803 0.120 0.000 0.850 103 Q CB -0.340 28.446 28.738 0.081 0.000 0.901 103 Q HN 0.375 nan 8.270 nan 0.000 0.429 104 V N 0.327 120.357 119.914 0.193 0.000 2.453 104 V HA -0.196 3.927 4.120 0.006 0.000 0.247 104 V C 2.044 178.265 176.094 0.213 0.000 1.048 104 V CA 1.302 63.700 62.300 0.163 0.000 1.049 104 V CB -0.710 31.182 31.823 0.116 0.000 0.672 104 V HN 0.183 nan 8.190 nan 0.000 0.457 105 F N 0.885 120.919 119.950 0.140 0.000 2.146 105 F HA -0.073 4.458 4.527 0.005 0.000 0.298 105 F C 2.444 178.371 175.800 0.212 0.000 1.096 105 F CA 1.433 59.573 58.000 0.234 0.000 1.275 105 F CB -0.858 38.267 39.000 0.208 0.000 1.008 105 F HN 0.085 nan 8.300 nan 0.000 0.480 106 A N -0.241 122.776 122.820 0.329 0.000 1.902 106 A HA -0.061 4.262 4.320 0.006 0.000 0.217 106 A C 2.366 180.041 177.584 0.153 0.000 1.181 106 A CA 1.769 53.920 52.037 0.190 0.000 0.623 106 A CB -1.272 17.802 19.000 0.122 0.000 0.818 106 A HN 0.309 nan 8.150 nan 0.000 0.443 107 A N -0.337 122.575 122.820 0.152 0.000 1.897 107 A HA -0.040 4.283 4.320 0.006 0.000 0.215 107 A C 2.433 180.106 177.584 0.148 0.000 1.181 107 A CA 2.335 54.447 52.037 0.125 0.000 0.620 107 A CB -1.278 17.782 19.000 0.100 0.000 0.821 107 A HN 0.705 nan 8.150 nan 0.000 0.443 108 T N -1.390 113.279 114.554 0.192 0.000 2.777 108 T HA -0.025 4.329 4.350 0.006 0.000 0.266 108 T C 1.842 176.677 174.700 0.225 0.000 1.040 108 T CA 1.392 63.639 62.100 0.246 0.000 1.141 108 T CB -0.504 68.570 68.868 0.344 0.000 0.868 108 T HN 0.258 nan 8.240 nan 0.000 0.444 109 L N 1.035 122.365 121.223 0.178 0.000 2.072 109 L HA 0.162 4.505 4.340 0.006 0.000 0.205 109 L C 3.320 180.279 176.870 0.149 0.000 1.079 109 L CA 1.054 55.891 54.840 -0.004 0.000 0.752 109 L CB -0.727 41.288 42.059 -0.074 0.000 0.906 109 L HN 0.355 nan 8.230 nan 0.000 0.436 110 A N 0.055 122.985 122.820 0.182 0.000 2.019 110 A HA -0.096 4.228 4.320 0.006 0.000 0.219 110 A C 2.269 180.077 177.584 0.374 0.000 1.164 110 A CA 1.562 53.761 52.037 0.271 0.000 0.644 110 A CB -0.532 18.533 19.000 0.109 0.000 0.805 110 A HN 0.391 nan 8.150 nan 0.000 0.449 111 A N -0.986 121.968 122.820 0.223 0.000 2.251 111 A HA 0.244 4.567 4.320 0.006 0.000 0.209 111 A C 1.091 178.734 177.584 0.099 0.000 1.187 111 A CA -0.090 52.045 52.037 0.163 0.000 0.823 111 A CB -0.061 19.009 19.000 0.116 0.000 0.846 111 A HN 0.405 nan 8.150 nan 0.000 0.486 112 R N 0.108 120.664 120.500 0.093 0.000 2.651 112 R HA 0.192 4.536 4.340 0.006 0.000 0.282 112 R C -2.120 174.074 176.300 -0.177 0.000 1.565 112 R CA -1.542 54.553 56.100 -0.009 0.000 1.661 112 R CB 1.071 31.401 30.300 0.050 0.000 1.189 112 R HN 0.208 nan 8.270 nan 0.000 0.621 113 P HA -0.204 nan 4.420 nan 0.000 0.216 113 P C 1.212 178.164 177.300 -0.581 0.000 1.153 113 P CA 0.844 63.295 63.100 -1.082 0.000 0.848 113 P CB 0.429 31.264 31.700 -1.442 0.000 0.787 114 L N -0.948 120.082 121.223 -0.322 0.000 2.027 114 L HA -0.088 4.255 4.340 0.006 0.000 0.206 114 L C 2.505 179.322 176.870 -0.087 0.000 1.074 114 L CA 1.680 56.414 54.840 -0.177 0.000 0.745 114 L CB -1.648 40.359 42.059 -0.086 0.000 0.898 114 L HN -0.205 nan 8.230 nan 0.000 0.433 115 F N -0.261 119.564 119.950 -0.209 0.000 2.171 115 F HA -0.238 4.292 4.527 0.005 0.000 0.300 115 F C 2.382 178.041 175.800 -0.236 0.000 1.090 115 F CA 1.556 59.436 58.000 -0.201 0.000 1.293 115 F CB -0.962 37.894 39.000 -0.241 0.000 1.013 115 F HN 0.197 nan 8.300 nan 0.000 0.486 116 C N 0.625 119.704 119.300 -0.367 0.000 2.446 116 C HA -0.155 4.308 4.460 0.006 0.000 0.277 116 C C 2.531 177.354 174.990 -0.278 0.000 1.275 116 C CA 1.158 59.946 59.018 -0.382 0.000 1.727 116 C CB -1.103 26.578 27.740 -0.097 0.000 2.010 116 C HN 0.469 nan 8.230 nan 0.000 0.486 117 D N 0.979 121.238 120.400 -0.234 0.000 2.117 117 D HA -0.096 4.548 4.640 0.006 0.000 0.197 117 D C 2.039 178.232 176.300 -0.178 0.000 0.987 117 D CA 1.128 55.022 54.000 -0.176 0.000 0.829 117 D CB -0.448 40.240 40.800 -0.186 0.000 0.961 117 D HN 0.458 nan 8.370 nan 0.000 0.460 118 L N 0.267 121.379 121.223 -0.184 0.000 2.141 118 L HA -0.101 4.243 4.340 0.006 0.000 0.209 118 L C 2.540 179.329 176.870 -0.134 0.000 1.094 118 L CA 0.445 55.213 54.840 -0.121 0.000 0.763 118 L CB -0.262 41.795 42.059 -0.003 0.000 0.908 118 L HN 0.020 nan 8.230 nan 0.000 0.437 119 L N -0.496 120.537 121.223 -0.316 0.000 2.093 119 L HA -0.150 4.193 4.340 0.006 0.000 0.208 119 L C 2.776 179.578 176.870 -0.113 0.000 1.085 119 L CA 1.046 55.718 54.840 -0.279 0.000 0.755 119 L CB -0.563 41.142 42.059 -0.591 0.000 0.904 119 L HN 0.231 nan 8.230 nan 0.000 0.435 120 A N -0.975 121.770 122.820 -0.126 0.000 1.970 120 A HA -0.195 4.128 4.320 0.006 0.000 0.216 120 A C 2.216 179.771 177.584 -0.048 0.000 1.170 120 A CA 1.117 53.114 52.037 -0.067 0.000 0.645 120 A CB -0.284 18.677 19.000 -0.064 0.000 0.816 120 A HN 0.434 nan 8.150 nan 0.000 0.447 121 Q N -0.796 118.963 119.800 -0.070 0.000 2.269 121 Q HA 0.091 4.435 4.340 0.006 0.000 0.201 121 Q C 2.105 178.082 176.000 -0.039 0.000 0.946 121 Q CA 0.775 56.535 55.803 -0.070 0.000 0.877 121 Q CB -0.231 28.430 28.738 -0.129 0.000 0.963 121 Q HN 0.603 nan 8.270 nan 0.000 0.472 122 A N 1.885 124.703 122.820 -0.003 0.000 1.869 122 A HA -0.182 4.142 4.320 0.006 0.000 0.218 122 A C -0.481 177.125 177.584 0.037 0.000 1.203 122 A CA 1.666 53.721 52.037 0.029 0.000 0.638 122 A CB -1.730 17.378 19.000 0.180 0.000 0.831 122 A HN 0.374 nan 8.150 nan 0.000 0.450 123 P HA -0.146 nan 4.420 nan 0.000 0.218 123 P C 1.182 178.501 177.300 0.031 0.000 1.146 123 P CA 1.070 64.209 63.100 0.066 0.000 0.813 123 P CB -0.127 31.610 31.700 0.062 0.000 0.778 124 L N -2.170 119.059 121.223 0.009 0.000 2.307 124 L HA 0.043 4.386 4.340 0.006 0.000 0.211 124 L C 2.088 178.951 176.870 -0.012 0.000 1.099 124 L CA 0.720 55.559 54.840 -0.003 0.000 0.816 124 L CB -0.781 41.270 42.059 -0.014 0.000 0.952 124 L HN -0.046 nan 8.230 nan 0.000 0.455 125 N N 1.153 119.837 118.700 -0.027 0.000 2.106 125 N HA -0.101 4.642 4.740 0.006 0.000 0.188 125 N C 1.825 177.310 175.510 -0.041 0.000 1.029 125 N CA 1.448 54.477 53.050 -0.035 0.000 0.848 125 N CB -0.103 38.350 38.487 -0.058 0.000 1.007 125 N HN 0.292 nan 8.380 nan 0.000 0.423 126 L N 0.457 121.645 121.223 -0.058 0.000 2.418 126 L HA 0.212 4.555 4.340 0.006 0.000 0.218 126 L C 1.946 178.818 176.870 0.004 0.000 1.125 126 L CA 1.037 55.852 54.840 -0.041 0.000 0.835 126 L CB -1.206 40.829 42.059 -0.040 0.000 0.953 126 L HN 0.086 nan 8.230 nan 0.000 0.454 127 E N 0.981 121.187 120.200 0.010 0.000 2.164 127 E HA -0.320 4.034 4.350 0.006 0.000 0.206 127 E C 1.877 178.487 176.600 0.018 0.000 1.032 127 E CA 2.474 58.885 56.400 0.018 0.000 0.832 127 E CB 0.072 29.780 29.700 0.014 0.000 0.742 127 E HN 0.648 nan 8.360 nan 0.000 0.460 128 R N -2.465 118.044 120.500 0.014 0.000 2.366 128 R HA 0.149 4.492 4.340 0.006 0.000 0.223 128 R C 0.070 176.381 176.300 0.018 0.000 0.861 128 R CA 0.202 56.312 56.100 0.017 0.000 1.226 128 R CB 0.513 30.822 30.300 0.015 0.000 1.693 128 R HN -0.004 nan 8.270 nan 0.000 0.451 129 N N 0.703 119.413 118.700 0.017 0.000 2.380 129 N HA 0.182 4.925 4.740 0.006 0.000 0.255 129 N C -1.029 174.496 175.510 0.025 0.000 1.158 129 N CA 0.341 53.404 53.050 0.022 0.000 0.878 129 N CB 1.587 40.089 38.487 0.025 0.000 1.138 129 N HN -0.118 nan 8.380 nan 0.000 0.509 130 V N 0.362 120.289 119.914 0.022 0.000 2.841 130 V HA 0.310 4.433 4.120 0.006 0.000 0.310 130 V C 0.184 176.296 176.094 0.031 0.000 1.090 130 V CA -1.184 61.132 62.300 0.026 0.000 0.930 130 V CB 2.132 33.960 31.823 0.009 0.000 1.014 130 V HN 0.262 nan 8.190 nan 0.000 0.425 131 S N 2.789 118.511 115.700 0.036 0.000 2.568 131 S HA 0.196 4.669 4.470 0.006 0.000 0.282 131 S C 1.180 175.803 174.600 0.040 0.000 1.338 131 S CA -0.209 58.012 58.200 0.035 0.000 1.045 131 S CB 1.314 64.534 63.200 0.033 0.000 0.873 131 S HN 0.514 nan 8.310 nan 0.000 0.516 132 V N 2.001 121.937 119.914 0.035 0.000 2.282 132 V HA -0.169 3.954 4.120 0.006 0.000 0.249 132 V C 2.808 178.930 176.094 0.047 0.000 1.057 132 V CA 2.500 64.823 62.300 0.039 0.000 1.032 132 V CB -1.201 30.641 31.823 0.031 0.000 0.645 132 V HN 0.958 nan 8.190 nan 0.000 0.447 133 E N 0.041 120.266 120.200 0.041 0.000 2.204 133 E HA -0.133 4.220 4.350 0.006 0.000 0.195 133 E C 2.398 179.036 176.600 0.064 0.000 0.990 133 E CA 1.376 57.803 56.400 0.045 0.000 0.821 133 E CB -0.276 29.444 29.700 0.033 0.000 0.750 133 E HN 0.580 nan 8.360 nan 0.000 0.477 134 S N -0.981 114.761 115.700 0.070 0.000 2.371 134 S HA -0.081 4.392 4.470 0.006 0.000 0.224 134 S C 2.010 176.691 174.600 0.134 0.000 1.029 134 S CA 0.894 59.151 58.200 0.096 0.000 0.978 134 S CB -0.137 63.113 63.200 0.083 0.000 0.833 134 S HN 0.108 nan 8.310 nan 0.000 0.466 135 V N 2.420 122.403 119.914 0.114 0.000 2.343 135 V HA -0.204 3.919 4.120 0.006 0.000 0.247 135 V C 2.527 178.729 176.094 0.179 0.000 1.051 135 V CA 2.057 64.454 62.300 0.161 0.000 1.036 135 V CB -0.662 31.227 31.823 0.110 0.000 0.654 135 V HN 0.436 nan 8.190 nan 0.000 0.451 136 R N 0.232 120.797 120.500 0.109 0.000 2.091 136 R HA -0.179 4.164 4.340 0.006 0.000 0.238 136 R C 2.353 178.694 176.300 0.069 0.000 1.136 136 R CA 2.220 58.364 56.100 0.074 0.000 0.959 136 R CB -0.389 29.941 30.300 0.049 0.000 0.856 136 R HN 0.512 nan 8.270 nan 0.000 0.437 137 S N 0.369 116.125 115.700 0.094 0.000 2.368 137 S HA -0.124 4.350 4.470 0.006 0.000 0.224 137 S C 1.436 176.094 174.600 0.097 0.000 1.029 137 S CA 1.200 59.450 58.200 0.083 0.000 0.988 137 S CB -0.470 62.789 63.200 0.098 0.000 0.838 137 S HN 0.424 nan 8.310 nan 0.000 0.462 138 F N 3.142 123.104 119.950 0.020 0.000 2.069 138 F HA -0.147 4.384 4.527 0.007 0.000 0.298 138 F C 2.017 177.797 175.800 -0.034 0.000 1.113 138 F CA 1.450 59.460 58.000 0.017 0.000 1.214 138 F CB -0.257 38.770 39.000 0.045 0.000 0.978 138 F HN -0.052 nan 8.300 nan 0.000 0.474 139 K N 0.714 121.021 120.400 -0.156 0.000 2.097 139 K HA -0.102 4.221 4.320 0.006 0.000 0.206 139 K C 2.308 178.739 176.600 -0.282 0.000 1.049 139 K CA 1.614 57.724 56.287 -0.295 0.000 0.933 139 K CB -0.880 31.583 32.500 -0.063 0.000 0.717 139 K HN 0.416 nan 8.250 nan 0.000 0.442 140 I N 1.015 121.489 120.570 -0.160 0.000 2.142 140 I HA -0.270 3.903 4.170 0.006 0.000 0.240 140 I C 2.444 178.454 176.117 -0.178 0.000 1.078 140 I CA 1.215 62.437 61.300 -0.130 0.000 1.343 140 I CB -0.434 37.529 38.000 -0.061 0.000 1.046 140 I HN 0.055 nan 8.210 nan 0.000 0.405 141 A N 0.199 122.908 122.820 -0.184 0.000 1.883 141 A HA -0.231 4.092 4.320 0.006 0.000 0.217 141 A C 2.384 179.780 177.584 -0.313 0.000 1.186 141 A CA 2.585 54.516 52.037 -0.176 0.000 0.624 141 A CB -1.153 17.789 19.000 -0.097 0.000 0.822 141 A HN 0.375 nan 8.150 nan 0.000 0.444 142 T N 0.435 114.638 114.554 -0.585 0.000 2.708 142 T HA -0.094 4.259 4.350 0.006 0.000 0.266 142 T C 1.738 176.006 174.700 -0.719 0.000 1.037 142 T CA 1.538 63.067 62.100 -0.951 0.000 1.146 142 T CB -0.405 67.659 68.868 -1.339 0.000 0.865 142 T HN 0.376 nan 8.240 nan 0.000 0.435 143 L N 0.842 121.783 121.223 -0.471 0.000 2.275 143 L HA -0.084 4.260 4.340 0.006 0.000 0.215 143 L C 2.228 178.984 176.870 -0.189 0.000 1.119 143 L CA 0.832 55.497 54.840 -0.292 0.000 0.790 143 L CB -0.498 41.444 42.059 -0.196 0.000 0.919 143 L HN 0.186 nan 8.230 nan 0.000 0.443 144 D N -0.164 120.130 120.400 -0.176 0.000 2.183 144 D HA -0.127 4.516 4.640 0.006 0.000 0.203 144 D C 2.154 178.412 176.300 -0.070 0.000 0.969 144 D CA 0.858 54.798 54.000 -0.099 0.000 0.842 144 D CB 0.154 40.907 40.800 -0.078 0.000 0.957 144 D HN 0.276 nan 8.370 nan 0.000 0.484 145 E N 0.434 120.583 120.200 -0.084 0.000 2.107 145 E HA -0.050 4.303 4.350 0.006 0.000 0.191 145 E C 2.444 179.082 176.600 0.063 0.000 0.982 145 E CA 0.166 56.583 56.400 0.027 0.000 0.809 145 E CB -0.284 29.533 29.700 0.195 0.000 0.756 145 E HN 0.134 nan 8.360 nan 0.000 0.459 146 V N 1.213 121.125 119.914 -0.004 0.000 2.332 146 V HA -0.207 3.916 4.120 0.006 0.000 0.248 146 V C 2.357 178.485 176.094 0.056 0.000 1.055 146 V CA 2.092 64.440 62.300 0.079 0.000 1.038 146 V CB -1.002 30.812 31.823 -0.014 0.000 0.651 146 V HN 0.338 nan 8.190 nan 0.000 0.450 147 G N -0.785 108.017 108.800 0.002 0.000 2.402 147 G HA2 -0.269 3.695 3.960 0.006 0.000 0.216 147 G HA3 -0.269 3.695 3.960 0.006 0.000 0.216 147 G C 1.703 176.609 174.900 0.009 0.000 1.162 147 G CA 0.852 45.955 45.100 0.004 0.000 0.777 147 G HN 0.413 nan 8.290 nan 0.000 0.539 148 R N -0.020 120.479 120.500 -0.001 0.000 2.080 148 R HA 0.023 4.366 4.340 0.006 0.000 0.236 148 R C 2.609 178.901 176.300 -0.013 0.000 1.137 148 R CA 1.434 57.526 56.100 -0.014 0.000 0.943 148 R CB -0.381 29.903 30.300 -0.027 0.000 0.846 148 R HN 0.409 nan 8.270 nan 0.000 0.431 149 I N -0.231 120.334 120.570 -0.009 0.000 2.286 149 I HA -0.187 3.987 4.170 0.006 0.000 0.248 149 I C 2.396 178.558 176.117 0.074 0.000 1.115 149 I CA 1.428 62.722 61.300 -0.010 0.000 1.392 149 I CB -0.557 37.437 38.000 -0.010 0.000 1.065 149 I HN 0.436 nan 8.210 nan 0.000 0.418 150 G N 0.505 109.356 108.800 0.085 0.000 2.422 150 G HA2 -0.239 3.724 3.960 0.006 0.000 0.218 150 G HA3 -0.239 3.724 3.960 0.006 0.000 0.218 150 G C 1.865 176.799 174.900 0.057 0.000 1.146 150 G CA 0.784 45.936 45.100 0.086 0.000 0.769 150 G HN 0.494 nan 8.290 nan 0.000 0.547 151 A N 0.670 123.511 122.820 0.034 0.000 1.972 151 A HA -0.021 4.302 4.320 0.006 0.000 0.219 151 A C 2.243 179.841 177.584 0.025 0.000 1.169 151 A CA 1.894 53.944 52.037 0.021 0.000 0.635 151 A CB -0.216 18.789 19.000 0.008 0.000 0.810 151 A HN 0.304 nan 8.150 nan 0.000 0.446 152 E N 0.029 120.246 120.200 0.030 0.000 2.107 152 E HA -0.059 4.294 4.350 0.006 0.000 0.191 152 E C 2.037 178.674 176.600 0.061 0.000 0.982 152 E CA 0.643 57.063 56.400 0.034 0.000 0.809 152 E CB -0.406 29.306 29.700 0.020 0.000 0.756 152 E HN 0.681 nan 8.360 nan 0.000 0.459 153 L N 0.452 121.727 121.223 0.087 0.000 2.056 153 L HA -0.131 4.212 4.340 0.006 0.000 0.207 153 L C 2.668 179.567 176.870 0.048 0.000 1.078 153 L CA 1.070 55.961 54.840 0.085 0.000 0.749 153 L CB -0.296 41.820 42.059 0.095 0.000 0.901 153 L HN 0.045 nan 8.230 nan 0.000 0.433 154 R N -0.291 120.233 120.500 0.040 0.000 2.073 154 R HA -0.196 4.147 4.340 0.006 0.000 0.234 154 R C 2.423 178.736 176.300 0.022 0.000 1.134 154 R CA 1.573 57.688 56.100 0.026 0.000 0.952 154 R CB -0.390 29.923 30.300 0.022 0.000 0.850 154 R HN 0.286 nan 8.270 nan 0.000 0.433 155 R N 0.654 121.168 120.500 0.022 0.000 2.073 155 R HA -0.104 4.240 4.340 0.006 0.000 0.234 155 R C 2.066 178.378 176.300 0.020 0.000 1.134 155 R CA 1.238 57.349 56.100 0.018 0.000 0.952 155 R CB -0.046 30.263 30.300 0.015 0.000 0.850 155 R HN 0.122 nan 8.270 nan 0.000 0.433 156 L N 0.358 121.597 121.223 0.027 0.000 2.131 156 L HA -0.038 4.305 4.340 0.006 0.000 0.206 156 L C 1.905 178.789 176.870 0.024 0.000 1.087 156 L CA 1.419 56.276 54.840 0.029 0.000 0.767 156 L CB -0.438 41.647 42.059 0.044 0.000 0.917 156 L HN 0.343 nan 8.230 nan 0.000 0.441 157 L N -1.563 119.674 121.223 0.023 0.000 2.966 157 L HA 0.308 4.651 4.340 0.006 0.000 0.262 157 L C 0.928 177.804 176.870 0.010 0.000 1.165 157 L CA 0.188 55.037 54.840 0.014 0.000 0.978 157 L CB 0.318 42.383 42.059 0.010 0.000 1.337 157 L HN 0.331 nan 8.230 nan 0.000 0.563 158 G N 2.349 111.157 108.800 0.013 0.000 2.359 158 G HA2 -0.206 3.757 3.960 0.006 0.000 0.298 158 G HA3 -0.206 3.757 3.960 0.006 0.000 0.298 158 G C -0.027 174.878 174.900 0.008 0.000 1.030 158 G CA 0.417 45.523 45.100 0.010 0.000 1.149 158 G HN 0.249 nan 8.290 nan 0.000 0.512 159 V N -1.936 117.985 119.914 0.010 0.000 2.732 159 V HA 0.853 4.976 4.120 0.006 0.000 0.310 159 V C 0.508 176.609 176.094 0.012 0.000 1.053 159 V CA -0.817 61.488 62.300 0.008 0.000 0.957 159 V CB 1.904 33.731 31.823 0.006 0.000 1.018 159 V HN 0.493 nan 8.190 nan 0.000 0.452 160 D N 0.962 121.368 120.400 0.010 0.000 2.393 160 D HA 0.079 4.722 4.640 0.006 0.000 0.246 160 D C 0.996 177.305 176.300 0.015 0.000 1.275 160 D CA 0.181 54.188 54.000 0.011 0.000 0.979 160 D CB 0.623 41.428 40.800 0.008 0.000 1.101 160 D HN 0.817 nan 8.370 nan 0.000 0.505 161 E N -0.924 119.285 120.200 0.015 0.000 2.085 161 E HA -0.212 4.141 4.350 0.006 0.000 0.194 161 E C 1.543 178.156 176.600 0.022 0.000 0.994 161 E CA 1.594 58.005 56.400 0.019 0.000 0.801 161 E CB -0.123 29.585 29.700 0.014 0.000 0.743 161 E HN 0.546 nan 8.360 nan 0.000 0.453 162 T N 0.729 115.293 114.554 0.017 0.000 2.708 162 T HA -0.184 4.169 4.350 0.006 0.000 0.266 162 T C 1.802 176.515 174.700 0.021 0.000 1.037 162 T CA 1.611 63.722 62.100 0.018 0.000 1.146 162 T CB -0.209 68.667 68.868 0.013 0.000 0.865 162 T HN 0.293 nan 8.240 nan 0.000 0.435 163 Q N 0.576 120.385 119.800 0.016 0.000 2.119 163 Q HA 0.047 4.390 4.340 0.006 0.000 0.201 163 Q C 2.698 178.708 176.000 0.017 0.000 0.972 163 Q CA 1.270 57.080 55.803 0.011 0.000 0.847 163 Q CB -0.299 28.441 28.738 0.004 0.000 0.903 163 Q HN 0.544 nan 8.270 nan 0.000 0.433 164 A N 0.377 123.214 122.820 0.028 0.000 1.902 164 A HA -0.133 4.191 4.320 0.006 0.000 0.217 164 A C 2.319 179.948 177.584 0.074 0.000 1.181 164 A CA 1.318 53.383 52.037 0.047 0.000 0.623 164 A CB -0.611 18.422 19.000 0.056 0.000 0.818 164 A HN 0.210 nan 8.150 nan 0.000 0.443 165 V N 0.637 120.592 119.914 0.067 0.000 2.358 165 V HA -0.218 3.906 4.120 0.006 0.000 0.246 165 V C 2.124 178.270 176.094 0.086 0.000 1.047 165 V CA 2.117 64.468 62.300 0.085 0.000 1.035 165 V CB -0.830 31.029 31.823 0.059 0.000 0.658 165 V HN 0.485 nan 8.190 nan 0.000 0.452 166 D N 0.292 120.725 120.400 0.055 0.000 2.123 166 D HA -0.146 4.497 4.640 0.006 0.000 0.196 166 D C 2.195 178.521 176.300 0.043 0.000 0.992 166 D CA 1.424 55.450 54.000 0.043 0.000 0.833 166 D CB -0.302 40.511 40.800 0.021 0.000 0.954 166 D HN 0.338 nan 8.370 nan 0.000 0.455 167 V N 1.329 121.258 119.914 0.025 0.000 2.261 167 V HA -0.215 3.909 4.120 0.006 0.000 0.246 167 V C 2.578 178.706 176.094 0.056 0.000 1.047 167 V CA 1.163 63.451 62.300 -0.021 0.000 1.015 167 V CB -0.384 31.377 31.823 -0.103 0.000 0.642 167 V HN 0.167 nan 8.190 nan 0.000 0.446 168 I N 0.568 121.244 120.570 0.176 0.000 2.179 168 I HA -0.243 3.930 4.170 0.006 0.000 0.242 168 I C 2.726 179.039 176.117 0.328 0.000 1.088 168 I CA 1.569 63.095 61.300 0.377 0.000 1.357 168 I CB -0.729 37.533 38.000 0.438 0.000 1.051 168 I HN 0.286 nan 8.210 nan 0.000 0.409 169 A N 0.518 123.478 122.820 0.233 0.000 1.908 169 A HA -0.229 4.094 4.320 0.006 0.000 0.218 169 A C 2.401 180.063 177.584 0.131 0.000 1.181 169 A CA 2.637 54.788 52.037 0.189 0.000 0.627 169 A CB -1.173 17.905 19.000 0.130 0.000 0.818 169 A HN 0.412 nan 8.150 nan 0.000 0.445 170 T N 0.133 114.745 114.554 0.096 0.000 2.708 170 T HA 0.009 4.363 4.350 0.006 0.000 0.266 170 T C 2.252 176.986 174.700 0.058 0.000 1.037 170 T CA 1.613 63.746 62.100 0.054 0.000 1.146 170 T CB -0.482 68.398 68.868 0.021 0.000 0.865 170 T HN 0.614 nan 8.240 nan 0.000 0.435 171 A N 1.921 124.802 122.820 0.102 0.000 1.858 171 A HA -0.155 4.168 4.320 0.006 0.000 0.216 171 A C 2.669 180.287 177.584 0.058 0.000 1.190 171 A CA 2.524 54.642 52.037 0.136 0.000 0.617 171 A CB -1.440 17.770 19.000 0.349 0.000 0.827 171 A HN 0.635 nan 8.150 nan 0.000 0.443 172 T N -2.535 112.048 114.554 0.048 0.000 2.708 172 T HA -0.129 4.224 4.350 0.006 0.000 0.266 172 T C 2.026 176.664 174.700 -0.103 0.000 1.037 172 T CA 1.966 63.983 62.100 -0.137 0.000 1.146 172 T CB -0.745 68.072 68.868 -0.086 0.000 0.865 172 T HN 0.295 nan 8.240 nan 0.000 0.435 173 S N 1.696 117.391 115.700 -0.008 0.000 2.368 173 S HA 0.050 4.523 4.470 0.006 0.000 0.225 173 S C 1.870 176.455 174.600 -0.024 0.000 1.030 173 S CA 1.018 59.213 58.200 -0.008 0.000 0.999 173 S CB -0.591 62.625 63.200 0.026 0.000 0.844 173 S HN 0.345 nan 8.310 nan 0.000 0.459 174 L N 1.841 123.054 121.223 -0.017 0.000 2.109 174 L HA 0.132 4.475 4.340 0.006 0.000 0.207 174 L C 2.329 179.175 176.870 -0.040 0.000 1.086 174 L CA 1.605 56.431 54.840 -0.024 0.000 0.760 174 L CB -1.066 40.984 42.059 -0.016 0.000 0.910 174 L HN 0.239 nan 8.230 nan 0.000 0.437 175 A N -0.624 122.166 122.820 -0.051 0.000 1.898 175 A HA -0.034 4.289 4.320 0.006 0.000 0.216 175 A C 2.334 179.915 177.584 -0.005 0.000 1.181 175 A CA 1.420 53.429 52.037 -0.046 0.000 0.620 175 A CB -1.506 17.446 19.000 -0.080 0.000 0.819 175 A HN 0.498 nan 8.150 nan 0.000 0.442 176 G N -0.431 108.330 108.800 -0.065 0.000 2.421 176 G HA2 -0.017 3.946 3.960 0.006 0.000 0.216 176 G HA3 -0.017 3.946 3.960 0.006 0.000 0.216 176 G C 1.741 176.646 174.900 0.010 0.000 1.171 176 G CA 1.499 46.569 45.100 -0.051 0.000 0.775 176 G HN 0.796 nan 8.290 nan 0.000 0.543 177 A N 0.332 123.147 122.820 -0.009 0.000 1.930 177 A HA 0.188 4.511 4.320 0.006 0.000 0.217 177 A C 2.437 180.021 177.584 -0.001 0.000 1.175 177 A CA 1.083 53.118 52.037 -0.003 0.000 0.627 177 A CB -0.334 18.657 19.000 -0.014 0.000 0.815 177 A HN 0.348 nan 8.150 nan 0.000 0.443 178 L N -2.800 118.404 121.223 -0.032 0.000 2.056 178 L HA -0.187 4.156 4.340 0.006 0.000 0.207 178 L C 2.550 179.363 176.870 -0.096 0.000 1.078 178 L CA 1.215 55.997 54.840 -0.096 0.000 0.749 178 L CB -0.447 41.508 42.059 -0.173 0.000 0.901 178 L HN 0.621 nan 8.230 nan 0.000 0.433 179 W N 0.084 121.351 121.300 -0.056 0.000 2.402 179 W HA -0.179 4.485 4.660 0.006 0.000 0.286 179 W C 2.763 179.254 176.519 -0.047 0.000 1.221 179 W CA 0.249 57.562 57.345 -0.054 0.000 1.257 179 W CB 0.176 29.588 29.460 -0.080 0.000 1.120 179 W HN 0.167 nan 8.180 nan 0.000 0.551 180 Q N -0.414 119.505 119.800 0.198 0.000 2.079 180 Q HA -0.147 4.197 4.340 0.006 0.000 0.200 180 Q C 2.045 178.102 176.000 0.095 0.000 0.974 180 Q CA 1.518 57.387 55.803 0.111 0.000 0.840 180 Q CB -0.969 27.799 28.738 0.049 0.000 0.898 180 Q HN 0.437 nan 8.270 nan 0.000 0.430 181 M N -0.224 119.418 119.600 0.070 0.000 2.296 181 M HA -0.046 4.437 4.480 0.006 0.000 0.265 181 M C 1.909 178.267 176.300 0.097 0.000 1.064 181 M CA 1.364 56.706 55.300 0.069 0.000 1.109 181 M CB -0.207 32.405 32.600 0.020 0.000 1.396 181 M HN 0.115 nan 8.290 nan 0.000 0.430 182 A N -0.079 122.784 122.820 0.071 0.000 2.169 182 A HA 0.007 4.330 4.320 0.006 0.000 0.212 182 A C 1.355 179.028 177.584 0.148 0.000 1.153 182 A CA 1.162 53.236 52.037 0.063 0.000 0.756 182 A CB -0.490 18.436 19.000 -0.124 0.000 0.813 182 A HN 0.479 nan 8.150 nan 0.000 0.471 183 T N -2.463 112.189 114.554 0.164 0.000 3.514 183 T HA 0.394 4.747 4.350 0.006 0.000 0.259 183 T C -1.778 172.936 174.700 0.024 0.000 1.466 183 T CA -0.962 61.206 62.100 0.113 0.000 1.562 183 T CB 0.886 69.842 68.868 0.147 0.000 0.924 183 T HN 0.209 nan 8.240 nan 0.000 0.678 184 P HA 0.289 nan 4.420 nan 0.000 0.245 184 P C 0.755 177.943 177.300 -0.188 0.000 1.212 184 P CA 0.337 63.368 63.100 -0.114 0.000 0.774 184 P CB -0.404 31.171 31.700 -0.208 0.000 0.999 185 G N 0.881 109.591 108.800 -0.149 0.000 3.069 185 G HA2 -0.089 3.874 3.960 0.006 0.000 0.686 185 G HA3 -0.089 3.874 3.960 0.006 0.000 0.686 185 G C -2.557 172.227 174.900 -0.193 0.000 1.161 185 G CA -0.631 44.383 45.100 -0.145 0.000 0.804 185 G HN -0.175 nan 8.290 nan 0.000 0.608 186 P HA -0.268 nan 4.420 nan 0.000 0.218 186 P C 1.790 179.055 177.300 -0.058 0.000 1.165 186 P CA 2.419 65.504 63.100 -0.027 0.000 0.922 186 P CB -0.132 31.594 31.700 0.044 0.000 0.794 187 H N -1.706 117.320 119.070 -0.073 0.000 2.491 187 H HA -0.021 4.538 4.556 0.006 0.000 0.290 187 H C 1.677 176.932 175.328 -0.122 0.000 1.050 187 H CA 0.985 56.987 56.048 -0.076 0.000 1.309 187 H CB -0.942 28.786 29.762 -0.056 0.000 1.392 187 H HN 0.101 nan 8.280 nan 0.000 0.554 188 I N 1.501 121.617 120.570 -0.756 0.000 2.480 188 I HA -0.126 4.048 4.170 0.006 0.000 0.251 188 I C 2.546 178.258 176.117 -0.676 0.000 1.124 188 I CA 0.638 61.519 61.300 -0.699 0.000 1.444 188 I CB -0.907 36.634 38.000 -0.766 0.000 1.098 188 I HN 0.242 nan 8.210 nan 0.000 0.428 189 Q N 0.139 119.655 119.800 -0.473 0.000 2.124 189 Q HA -0.172 4.172 4.340 0.006 0.000 0.202 189 Q C 2.118 178.036 176.000 -0.137 0.000 0.977 189 Q CA 2.061 57.690 55.803 -0.290 0.000 0.850 189 Q CB -0.146 28.510 28.738 -0.136 0.000 0.901 189 Q HN 0.443 nan 8.270 nan 0.000 0.429 190 T N 1.351 115.838 114.554 -0.112 0.000 2.821 190 T HA -0.119 4.234 4.350 0.006 0.000 0.267 190 T C 1.720 176.410 174.700 -0.016 0.000 1.046 190 T CA 0.809 62.888 62.100 -0.036 0.000 1.139 190 T CB -0.159 68.702 68.868 -0.012 0.000 0.871 190 T HN 0.148 nan 8.240 nan 0.000 0.454 191 L N 0.301 121.488 121.223 -0.060 0.000 2.056 191 L HA -0.047 4.297 4.340 0.006 0.000 0.207 191 L C 2.074 179.024 176.870 0.132 0.000 1.078 191 L CA 1.762 56.607 54.840 0.008 0.000 0.749 191 L CB -0.886 41.152 42.059 -0.035 0.000 0.901 191 L HN 0.173 nan 8.230 nan 0.000 0.433 192 Y N 0.565 120.847 120.300 -0.030 0.000 2.165 192 Y HA -0.184 4.369 4.550 0.006 0.000 0.286 192 Y C 2.807 178.691 175.900 -0.027 0.000 1.155 192 Y CA 1.502 59.585 58.100 -0.028 0.000 1.164 192 Y CB -0.857 37.583 38.460 -0.033 0.000 0.978 192 Y HN 0.263 nan 8.280 nan 0.000 0.513 193 R N -0.260 120.328 120.500 0.146 0.000 2.148 193 R HA -0.084 4.260 4.340 0.006 0.000 0.223 193 R C 2.442 178.767 176.300 0.042 0.000 1.088 193 R CA 1.242 57.382 56.100 0.068 0.000 0.985 193 R CB -0.302 30.025 30.300 0.045 0.000 0.880 193 R HN 0.364 nan 8.270 nan 0.000 0.451 194 S N -0.113 115.616 115.700 0.047 0.000 2.425 194 S HA -0.058 4.416 4.470 0.006 0.000 0.225 194 S C 0.723 175.340 174.600 0.028 0.000 1.024 194 S CA 0.303 58.522 58.200 0.031 0.000 0.951 194 S CB 0.204 63.422 63.200 0.030 0.000 0.796 194 S HN 0.040 nan 8.310 nan 0.000 0.498 195 D N 2.311 122.735 120.400 0.039 0.000 2.317 195 D HA 0.392 5.035 4.640 0.006 0.000 0.234 195 D C -2.077 174.225 176.300 0.004 0.000 1.112 195 D CA -2.291 51.724 54.000 0.025 0.000 0.840 195 D CB 1.902 42.725 40.800 0.039 0.000 1.078 195 D HN -0.007 nan 8.370 nan 0.000 0.486 196 P HA -0.030 nan 4.420 nan 0.000 0.220 196 P C 0.966 178.242 177.300 -0.040 0.000 1.148 196 P CA 0.837 63.920 63.100 -0.028 0.000 0.803 196 P CB 0.335 32.021 31.700 -0.023 0.000 0.782 197 R N -0.896 119.590 120.500 -0.024 0.000 2.276 197 R HA 0.112 4.455 4.340 0.006 0.000 0.203 197 R C 1.298 177.576 176.300 -0.037 0.000 1.017 197 R CA 0.624 56.710 56.100 -0.023 0.000 1.010 197 R CB -0.353 29.942 30.300 -0.008 0.000 0.900 197 R HN 0.277 nan 8.270 nan 0.000 0.469 198 L N -0.244 120.948 121.223 -0.052 0.000 2.818 198 L HA 0.294 4.638 4.340 0.006 0.000 0.243 198 L C 1.854 178.632 176.870 -0.153 0.000 1.185 198 L CA -0.306 54.470 54.840 -0.107 0.000 0.988 198 L CB 0.265 42.278 42.059 -0.076 0.000 1.292 198 L HN 0.091 nan 8.230 nan 0.000 0.519 199 A N -0.134 122.605 122.820 -0.136 0.000 1.917 199 A HA -0.250 4.073 4.320 0.006 0.000 0.219 199 A C 2.005 179.458 177.584 -0.218 0.000 1.182 199 A CA 1.613 53.538 52.037 -0.185 0.000 0.633 199 A CB -0.584 18.268 19.000 -0.248 0.000 0.819 199 A HN 0.442 nan 8.150 nan 0.000 0.448 200 H N -0.804 118.192 119.070 -0.123 0.000 2.546 200 H HA 0.176 4.735 4.556 0.005 0.000 0.277 200 H C 2.216 177.430 175.328 -0.191 0.000 1.004 200 H CA 0.852 56.823 56.048 -0.129 0.000 1.231 200 H CB -0.188 29.512 29.762 -0.104 0.000 1.382 200 H HN 0.549 nan 8.280 nan 0.000 0.580 201 A N 0.658 123.351 122.820 -0.211 0.000 2.123 201 A HA 0.057 4.380 4.320 0.006 0.000 0.214 201 A C 1.178 178.523 177.584 -0.398 0.000 1.152 201 A CA 0.051 51.803 52.037 -0.475 0.000 0.728 201 A CB 0.046 18.428 19.000 -1.031 0.000 0.814 201 A HN 0.052 nan 8.150 nan 0.000 0.464 202 V N 1.581 121.374 119.914 -0.202 0.000 2.415 202 V HA 0.179 4.302 4.120 0.006 0.000 0.267 202 V C -0.216 175.853 176.094 -0.042 0.000 1.042 202 V CA -0.051 62.229 62.300 -0.033 0.000 1.000 202 V CB 0.901 32.719 31.823 -0.009 0.000 1.015 202 V HN 0.139 nan 8.190 nan 0.000 0.478 203 V N 5.350 125.246 119.914 -0.029 0.000 2.370 203 V HA 0.383 4.506 4.120 0.006 0.000 0.279 203 V C 0.135 176.147 176.094 -0.137 0.000 1.029 203 V CA -0.620 61.632 62.300 -0.080 0.000 0.870 203 V CB 1.661 33.431 31.823 -0.088 0.000 0.984 203 V HN 0.752 nan 8.190 nan 0.000 0.451 204 E N 3.765 123.882 120.200 -0.140 0.000 2.081 204 E HA 0.286 4.639 4.350 0.006 0.000 0.276 204 E C 0.666 177.129 176.600 -0.228 0.000 0.950 204 E CA -0.200 56.095 56.400 -0.174 0.000 0.776 204 E CB 1.931 31.568 29.700 -0.105 0.000 1.094 204 E HN 0.423 nan 8.360 nan 0.000 0.402 205 V N 3.518 123.201 119.914 -0.385 0.000 2.216 205 V HA -0.290 3.834 4.120 0.006 0.000 0.243 205 V C 2.291 178.245 176.094 -0.233 0.000 1.044 205 V CA 2.173 64.217 62.300 -0.427 0.000 0.995 205 V CB -0.358 30.956 31.823 -0.849 0.000 0.633 205 V HN 0.721 nan 8.190 nan 0.000 0.446 206 E N 0.237 120.330 120.200 -0.178 0.000 2.070 206 E HA -0.237 4.116 4.350 0.006 0.000 0.197 206 E C -0.038 176.533 176.600 -0.047 0.000 1.004 206 E CA 2.069 58.428 56.400 -0.068 0.000 0.805 206 E CB -0.921 28.764 29.700 -0.024 0.000 0.744 206 E HN 0.499 nan 8.360 nan 0.000 0.451 207 P HA -0.184 nan 4.420 nan 0.000 0.214 207 P C 1.137 178.414 177.300 -0.038 0.000 1.163 207 P CA 1.722 64.799 63.100 -0.039 0.000 0.883 207 P CB -0.098 31.576 31.700 -0.043 0.000 0.788 208 R N -0.543 119.922 120.500 -0.058 0.000 2.081 208 R HA -0.119 4.225 4.340 0.006 0.000 0.235 208 R C 2.134 178.409 176.300 -0.042 0.000 1.131 208 R CA 1.219 57.288 56.100 -0.051 0.000 0.960 208 R CB -1.419 28.839 30.300 -0.069 0.000 0.856 208 R HN 0.009 nan 8.270 nan 0.000 0.436 209 L N 1.187 122.381 121.223 -0.048 0.000 2.083 209 L HA -0.126 4.217 4.340 0.006 0.000 0.209 209 L C 1.799 178.673 176.870 0.007 0.000 1.083 209 L CA 2.073 56.900 54.840 -0.021 0.000 0.752 209 L CB -0.852 41.195 42.059 -0.019 0.000 0.899 209 L HN 0.339 nan 8.230 nan 0.000 0.433 210 N N -0.544 118.161 118.700 0.009 0.000 2.106 210 N HA -0.168 4.575 4.740 0.006 0.000 0.188 210 N C 1.989 177.504 175.510 0.008 0.000 1.029 210 N CA 1.458 54.523 53.050 0.023 0.000 0.848 210 N CB -0.049 38.452 38.487 0.024 0.000 1.007 210 N HN 0.250 nan 8.380 nan 0.000 0.423 211 R N -0.256 120.242 120.500 -0.004 0.000 2.091 211 R HA -0.068 4.275 4.340 0.006 0.000 0.238 211 R C 2.077 178.368 176.300 -0.014 0.000 1.136 211 R CA 1.400 57.495 56.100 -0.009 0.000 0.959 211 R CB -0.553 29.739 30.300 -0.013 0.000 0.856 211 R HN 0.141 nan 8.270 nan 0.000 0.437 212 V N 1.519 121.422 119.914 -0.017 0.000 2.307 212 V HA -0.202 3.921 4.120 0.006 0.000 0.245 212 V C 2.311 178.388 176.094 -0.027 0.000 1.045 212 V CA 1.615 63.901 62.300 -0.023 0.000 1.024 212 V CB -0.392 31.416 31.823 -0.024 0.000 0.651 212 V HN 0.277 nan 8.190 nan 0.000 0.449 213 L N 0.219 121.427 121.223 -0.025 0.000 2.156 213 L HA -0.008 4.336 4.340 0.006 0.000 0.208 213 L C 2.584 179.422 176.870 -0.054 0.000 1.095 213 L CA 1.438 56.247 54.840 -0.053 0.000 0.770 213 L CB -1.088 40.942 42.059 -0.048 0.000 0.914 213 L HN 0.472 nan 8.230 nan 0.000 0.439 214 G N -0.113 108.672 108.800 -0.024 0.000 2.414 214 G HA2 -0.209 3.754 3.960 0.006 0.000 0.215 214 G HA3 -0.209 3.754 3.960 0.006 0.000 0.215 214 G C 1.798 176.685 174.900 -0.023 0.000 1.188 214 G CA 0.739 45.828 45.100 -0.017 0.000 0.783 214 G HN 0.421 nan 8.290 nan 0.000 0.537 215 A N 0.367 123.174 122.820 -0.021 0.000 1.940 215 A HA 0.031 4.354 4.320 0.006 0.000 0.219 215 A C 2.366 179.935 177.584 -0.026 0.000 1.176 215 A CA 1.783 53.808 52.037 -0.020 0.000 0.631 215 A CB -0.427 18.562 19.000 -0.019 0.000 0.814 215 A HN 0.492 nan 8.150 nan 0.000 0.446 216 L N -0.312 120.890 121.223 -0.034 0.000 2.027 216 L HA -0.072 4.271 4.340 0.006 0.000 0.206 216 L C 2.227 179.070 176.870 -0.044 0.000 1.074 216 L CA 1.730 56.546 54.840 -0.039 0.000 0.745 216 L CB -0.489 41.541 42.059 -0.049 0.000 0.898 216 L HN 0.379 nan 8.230 nan 0.000 0.433 217 L N -0.850 120.338 121.223 -0.057 0.000 2.131 217 L HA -0.163 4.180 4.340 0.006 0.000 0.210 217 L C 2.773 179.624 176.870 -0.033 0.000 1.092 217 L CA 1.132 55.938 54.840 -0.057 0.000 0.759 217 L CB -0.475 41.541 42.059 -0.073 0.000 0.903 217 L HN 0.261 nan 8.230 nan 0.000 0.435 218 R N -0.208 120.277 120.500 -0.025 0.000 2.062 218 R HA -0.069 4.274 4.340 0.006 0.000 0.229 218 R C 2.403 178.694 176.300 -0.015 0.000 1.128 218 R CA 1.197 57.287 56.100 -0.016 0.000 0.960 218 R CB -0.703 29.590 30.300 -0.012 0.000 0.855 218 R HN 0.389 nan 8.270 nan 0.000 0.432 219 G N 1.007 109.797 108.800 -0.017 0.000 2.462 219 G HA2 -0.222 3.741 3.960 0.006 0.000 0.220 219 G HA3 -0.222 3.741 3.960 0.006 0.000 0.220 219 G C 1.404 176.295 174.900 -0.014 0.000 1.121 219 G CA 0.617 45.708 45.100 -0.015 0.000 0.758 219 G HN 0.181 nan 8.290 nan 0.000 0.559 220 I N 0.744 121.304 120.570 -0.017 0.000 2.400 220 I HA -0.003 4.171 4.170 0.006 0.000 0.248 220 I C 3.170 179.280 176.117 -0.011 0.000 1.109 220 I CA 0.738 62.029 61.300 -0.015 0.000 1.425 220 I CB -0.106 37.881 38.000 -0.021 0.000 1.094 220 I HN 0.225 nan 8.210 nan 0.000 0.425 221 A N 0.112 122.925 122.820 -0.012 0.000 1.969 221 A HA -0.171 4.152 4.320 0.006 0.000 0.218 221 A C 1.500 179.081 177.584 -0.005 0.000 1.169 221 A CA 1.382 53.414 52.037 -0.007 0.000 0.635 221 A CB -0.392 18.604 19.000 -0.007 0.000 0.810 221 A HN 0.327 nan 8.150 nan 0.000 0.445 222 D N 0.134 120.531 120.400 -0.006 0.000 2.344 222 D HA 0.232 4.875 4.640 0.006 0.000 0.242 222 D C 0.703 177.001 176.300 -0.004 0.000 1.159 222 D CA 0.767 54.764 54.000 -0.005 0.000 0.859 222 D CB 0.018 40.815 40.800 -0.006 0.000 0.925 222 D HN 0.416 nan 8.370 nan 0.000 0.510 223 G N 0.000 108.797 108.800 -0.004 0.000 5.446 223 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 223 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 223 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 223 G HN 0.000 nan 8.290 nan 0.000 0.925