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 2zbi_1_B DATA FIRST_RESID 62 DATA SEQUENCE TQAQRNANDG ISLAQTAEGA LGEISNNLQR IRELAVQASN GTNTQTDRDA DATA SEQUENCE LQAEVTQLQS EIQRVAEQTS FNGQKLLDGS FNGVQFQIGA NAGETIGVSK DATA SEQUENCE IXNAQTASLG GSLTRTTSTI DATDLTKYDT AXAAGDLTIN GVDVGKIDAA DATA SEQUENCE STAQERAAQL TEAINRVSSQ TNVGASYDKT TGQVTLTSNA AIAVAGAAND DATA SEQUENCE ATVAGWANNA TTGTATTTTG INSLTVSSFT NAQQTITQID NALKDINTAR DATA SEQUENCE ADLGAVQNRF TSTVANL 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 62 T HA 0.000 nan 4.350 nan 0.000 0.228 62 T C 0.000 174.717 174.700 0.029 0.000 1.109 62 T CA 0.000 62.112 62.100 0.020 0.000 1.349 62 T CB 0.000 68.878 68.868 0.016 0.000 0.612 63 Q N 1.080 120.900 119.800 0.033 0.000 2.170 63 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 63 Q C 2.198 178.233 176.000 0.058 0.000 0.976 63 Q CA 2.748 58.579 55.803 0.046 0.000 0.858 63 Q CB -0.757 28.008 28.738 0.045 0.000 0.907 63 Q HN 0.725 nan 8.270 nan 0.000 0.433 64 A N 0.048 122.896 122.820 0.046 0.000 1.877 64 A HA -0.251 4.069 4.320 0.000 0.000 0.216 64 A C 2.015 179.622 177.584 0.038 0.000 1.186 64 A CA 1.675 53.740 52.037 0.047 0.000 0.620 64 A CB -0.547 18.469 19.000 0.027 0.000 0.822 64 A HN 0.522 nan 8.150 nan 0.000 0.443 65 Q N -0.672 119.143 119.800 0.025 0.000 2.084 65 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 65 Q C 2.376 178.392 176.000 0.028 0.000 0.978 65 Q CA 1.440 57.253 55.803 0.017 0.000 0.844 65 Q CB -0.220 28.526 28.738 0.012 0.000 0.898 65 Q HN 0.581 nan 8.270 nan 0.000 0.426 66 R N 0.647 121.173 120.500 0.044 0.000 2.091 66 R HA -0.119 4.221 4.340 0.000 0.000 0.238 66 R C 1.892 178.242 176.300 0.082 0.000 1.136 66 R CA 1.494 57.629 56.100 0.059 0.000 0.959 66 R CB -0.557 29.782 30.300 0.066 0.000 0.856 66 R HN 0.441 nan 8.270 nan 0.000 0.437 67 N N 0.645 119.414 118.700 0.115 0.000 2.018 67 N HA -0.215 4.525 4.740 0.000 0.000 0.196 67 N C 1.962 177.476 175.510 0.008 0.000 1.043 67 N CA 1.289 54.462 53.050 0.205 0.000 0.856 67 N CB -0.231 38.420 38.487 0.274 0.000 1.042 67 N HN 0.218 nan 8.380 nan 0.000 0.423 68 A N 1.431 124.238 122.820 -0.023 0.000 1.892 68 A HA -0.235 4.085 4.320 0.000 0.000 0.218 68 A C 1.864 179.429 177.584 -0.031 0.000 1.188 68 A CA 1.849 53.862 52.037 -0.039 0.000 0.631 68 A CB -1.011 17.969 19.000 -0.034 0.000 0.822 68 A HN 0.398 nan 8.150 nan 0.000 0.447 69 N N -0.276 118.406 118.700 -0.029 0.000 2.149 69 N HA -0.159 4.581 4.740 0.000 0.000 0.188 69 N C 1.064 176.507 175.510 -0.112 0.000 1.019 69 N CA 1.143 54.166 53.050 -0.045 0.000 0.857 69 N CB -0.216 38.271 38.487 -0.000 0.000 0.997 69 N HN 0.431 nan 8.380 nan 0.000 0.426 70 D N 0.268 120.616 120.400 -0.087 0.000 2.144 70 D HA -0.094 4.546 4.640 0.000 0.000 0.199 70 D C 2.076 178.112 176.300 -0.439 0.000 0.984 70 D CA 0.911 54.871 54.000 -0.066 0.000 0.834 70 D CB -0.661 40.294 40.800 0.260 0.000 0.955 70 D HN 0.335 nan 8.370 nan 0.000 0.465 71 G N 0.895 109.217 108.800 -0.797 0.000 2.446 71 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 71 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 71 G C 1.814 176.155 174.900 -0.931 0.000 1.168 71 G CA 0.438 44.854 45.100 -1.139 0.000 0.771 71 G HN 0.283 nan 8.290 nan 0.000 0.551 72 I N 0.906 121.078 120.570 -0.663 0.000 2.226 72 I HA -0.176 3.994 4.170 0.000 0.000 0.245 72 I C 3.031 178.919 176.117 -0.382 0.000 1.100 72 I CA 1.490 62.533 61.300 -0.428 0.000 1.374 72 I CB -0.169 37.713 38.000 -0.197 0.000 1.057 72 I HN 0.333 nan 8.210 nan 0.000 0.413 73 S N 0.883 116.344 115.700 -0.399 0.000 2.406 73 S HA -0.115 4.355 4.470 0.000 0.000 0.228 73 S C 2.071 176.274 174.600 -0.663 0.000 1.020 73 S CA 0.738 58.720 58.200 -0.364 0.000 0.965 73 S CB -0.274 62.836 63.200 -0.149 0.000 0.798 73 S HN 0.462 nan 8.310 nan 0.000 0.488 74 L N 1.056 121.657 121.223 -1.036 0.000 2.027 74 L HA 0.107 4.447 4.340 0.000 0.000 0.206 74 L C 2.665 179.242 176.870 -0.489 0.000 1.074 74 L CA 1.508 55.756 54.840 -0.986 0.000 0.745 74 L CB -0.816 40.740 42.059 -0.839 0.000 0.898 74 L HN 0.401 nan 8.230 nan 0.000 0.433 75 A N -0.450 122.115 122.820 -0.424 0.000 1.902 75 A HA -0.268 4.052 4.320 0.000 0.000 0.217 75 A C 2.128 179.586 177.584 -0.209 0.000 1.181 75 A CA 1.876 53.744 52.037 -0.283 0.000 0.623 75 A CB -0.620 18.206 19.000 -0.289 0.000 0.818 75 A HN 0.672 nan 8.150 nan 0.000 0.443 76 Q N -0.919 118.755 119.800 -0.211 0.000 2.124 76 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 76 Q C 2.146 178.084 176.000 -0.104 0.000 0.977 76 Q CA 1.846 57.570 55.803 -0.133 0.000 0.850 76 Q CB -0.420 28.250 28.738 -0.112 0.000 0.901 76 Q HN 0.682 nan 8.270 nan 0.000 0.429 77 T N 0.890 115.370 114.554 -0.123 0.000 2.701 77 T HA -0.152 4.198 4.350 0.000 0.000 0.263 77 T C 1.954 176.611 174.700 -0.072 0.000 1.040 77 T CA 1.258 63.321 62.100 -0.061 0.000 1.147 77 T CB -0.347 68.522 68.868 0.001 0.000 0.865 77 T HN 0.412 nan 8.240 nan 0.000 0.426 78 A N 1.653 124.403 122.820 -0.115 0.000 1.865 78 A HA -0.167 4.153 4.320 0.000 0.000 0.217 78 A C 2.316 179.860 177.584 -0.067 0.000 1.191 78 A CA 1.702 53.678 52.037 -0.101 0.000 0.623 78 A CB -0.645 18.273 19.000 -0.136 0.000 0.826 78 A HN 0.414 nan 8.150 nan 0.000 0.444 79 E N -0.129 120.029 120.200 -0.070 0.000 2.058 79 E HA -0.176 4.174 4.350 0.000 0.000 0.194 79 E C 2.150 178.728 176.600 -0.037 0.000 0.997 79 E CA 1.560 57.931 56.400 -0.049 0.000 0.801 79 E CB -0.587 29.080 29.700 -0.054 0.000 0.746 79 E HN 0.497 nan 8.360 nan 0.000 0.450 80 G N 0.420 109.197 108.800 -0.038 0.000 2.408 80 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 80 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 80 G C 1.692 176.579 174.900 -0.022 0.000 1.150 80 G CA 1.072 46.156 45.100 -0.026 0.000 0.776 80 G HN 0.411 nan 8.290 nan 0.000 0.542 81 A N 0.494 123.299 122.820 -0.025 0.000 1.930 81 A HA 0.188 4.508 4.320 0.000 0.000 0.217 81 A C 2.382 179.956 177.584 -0.017 0.000 1.175 81 A CA 0.920 52.945 52.037 -0.020 0.000 0.627 81 A CB -0.326 18.661 19.000 -0.022 0.000 0.815 81 A HN 0.339 nan 8.150 nan 0.000 0.443 82 L N -0.679 120.532 121.223 -0.020 0.000 2.083 82 L HA -0.116 4.224 4.340 0.000 0.000 0.209 82 L C 2.800 179.663 176.870 -0.012 0.000 1.083 82 L CA 1.026 55.857 54.840 -0.014 0.000 0.752 82 L CB -0.669 41.381 42.059 -0.014 0.000 0.899 82 L HN 0.492 nan 8.230 nan 0.000 0.433 83 G N -0.730 108.062 108.800 -0.014 0.000 2.418 83 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 83 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 83 G C 1.421 176.314 174.900 -0.011 0.000 1.158 83 G CA 0.464 45.557 45.100 -0.012 0.000 0.771 83 G HN 0.366 nan 8.290 nan 0.000 0.545 84 E N -0.102 120.092 120.200 -0.011 0.000 2.085 84 E HA -0.118 4.232 4.350 0.000 0.000 0.194 84 E C 2.512 179.107 176.600 -0.008 0.000 0.994 84 E CA 0.791 57.186 56.400 -0.009 0.000 0.801 84 E CB -0.156 29.538 29.700 -0.009 0.000 0.743 84 E HN 0.492 nan 8.360 nan 0.000 0.453 85 I N 0.249 120.814 120.570 -0.008 0.000 2.202 85 I HA -0.266 3.904 4.170 0.000 0.000 0.242 85 I C 2.686 178.799 176.117 -0.007 0.000 1.091 85 I CA 0.728 62.024 61.300 -0.007 0.000 1.368 85 I CB -0.343 37.653 38.000 -0.006 0.000 1.058 85 I HN 0.084 nan 8.210 nan 0.000 0.410 86 S N 0.956 116.652 115.700 -0.007 0.000 2.374 86 S HA -0.254 4.216 4.470 0.000 0.000 0.227 86 S C 1.725 176.320 174.600 -0.008 0.000 1.037 86 S CA 2.177 60.373 58.200 -0.007 0.000 1.024 86 S CB -0.557 62.639 63.200 -0.007 0.000 0.861 86 S HN 0.469 nan 8.310 nan 0.000 0.456 87 N N 0.585 119.281 118.700 -0.008 0.000 2.120 87 N HA -0.070 4.670 4.740 0.000 0.000 0.188 87 N C 1.563 177.068 175.510 -0.008 0.000 1.024 87 N CA 1.203 54.248 53.050 -0.008 0.000 0.852 87 N CB -0.195 38.288 38.487 -0.007 0.000 1.003 87 N HN 0.368 nan 8.380 nan 0.000 0.424 88 N N 0.888 119.583 118.700 -0.008 0.000 2.188 88 N HA -0.063 4.677 4.740 0.000 0.000 0.184 88 N C 1.562 177.067 175.510 -0.009 0.000 1.018 88 N CA 0.533 53.578 53.050 -0.008 0.000 0.858 88 N CB -0.284 38.199 38.487 -0.007 0.000 0.989 88 N HN 0.124 nan 8.380 nan 0.000 0.426 89 L N 1.885 123.102 121.223 -0.009 0.000 2.046 89 L HA -0.108 4.232 4.340 0.000 0.000 0.208 89 L C 2.193 179.057 176.870 -0.012 0.000 1.077 89 L CA 1.473 56.307 54.840 -0.010 0.000 0.747 89 L CB -1.172 40.881 42.059 -0.009 0.000 0.896 89 L HN 0.245 nan 8.230 nan 0.000 0.432 90 Q N -1.193 118.601 119.800 -0.011 0.000 2.124 90 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 90 Q C 2.316 178.309 176.000 -0.012 0.000 0.977 90 Q CA 1.365 57.161 55.803 -0.011 0.000 0.850 90 Q CB -0.077 28.655 28.738 -0.009 0.000 0.901 90 Q HN 0.469 nan 8.270 nan 0.000 0.429 91 R N 0.209 120.702 120.500 -0.011 0.000 2.066 91 R HA -0.097 4.243 4.340 0.000 0.000 0.232 91 R C 2.277 178.570 176.300 -0.013 0.000 1.131 91 R CA 1.219 57.313 56.100 -0.011 0.000 0.955 91 R CB -0.336 29.958 30.300 -0.009 0.000 0.851 91 R HN 0.253 nan 8.270 nan 0.000 0.432 92 I N 0.444 121.006 120.570 -0.014 0.000 2.163 92 I HA -0.325 3.845 4.170 0.000 0.000 0.243 92 I C 2.818 178.921 176.117 -0.022 0.000 1.085 92 I CA 1.304 62.594 61.300 -0.016 0.000 1.347 92 I CB -0.299 37.692 38.000 -0.016 0.000 1.044 92 I HN 0.168 nan 8.210 nan 0.000 0.408 93 R N 1.016 121.503 120.500 -0.022 0.000 2.091 93 R HA -0.207 4.133 4.340 0.000 0.000 0.238 93 R C 2.146 178.429 176.300 -0.029 0.000 1.136 93 R CA 1.763 57.847 56.100 -0.028 0.000 0.959 93 R CB -0.144 30.142 30.300 -0.024 0.000 0.856 93 R HN 0.456 nan 8.270 nan 0.000 0.437 94 E N 0.389 120.576 120.200 -0.022 0.000 2.077 94 E HA -0.215 4.135 4.350 0.000 0.000 0.193 94 E C 2.111 178.698 176.600 -0.021 0.000 0.989 94 E CA 1.373 57.762 56.400 -0.019 0.000 0.800 94 E CB -0.179 29.514 29.700 -0.013 0.000 0.746 94 E HN 0.393 nan 8.360 nan 0.000 0.452 95 L N 0.601 121.812 121.223 -0.020 0.000 2.141 95 L HA -0.115 4.225 4.340 0.000 0.000 0.209 95 L C 2.564 179.415 176.870 -0.032 0.000 1.094 95 L CA 0.840 55.668 54.840 -0.020 0.000 0.763 95 L CB -0.456 41.594 42.059 -0.016 0.000 0.908 95 L HN 0.099 nan 8.230 nan 0.000 0.437 96 A N -0.277 122.517 122.820 -0.044 0.000 1.968 96 A HA -0.078 4.242 4.320 0.000 0.000 0.217 96 A C 2.339 179.867 177.584 -0.093 0.000 1.169 96 A CA 1.262 53.256 52.037 -0.071 0.000 0.638 96 A CB -0.582 18.371 19.000 -0.077 0.000 0.812 96 A HN 0.181 nan 8.150 nan 0.000 0.446 97 V N -0.094 119.780 119.914 -0.067 0.000 2.358 97 V HA -0.298 3.822 4.120 0.000 0.000 0.246 97 V C 2.678 178.748 176.094 -0.041 0.000 1.047 97 V CA 2.246 64.509 62.300 -0.062 0.000 1.035 97 V CB -0.786 31.015 31.823 -0.037 0.000 0.658 97 V HN 0.767 nan 8.190 nan 0.000 0.452 98 Q N 0.010 119.796 119.800 -0.025 0.000 2.079 98 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 98 Q C 2.264 178.264 176.000 0.000 0.000 0.974 98 Q CA 1.836 57.636 55.803 -0.005 0.000 0.840 98 Q CB -0.308 28.428 28.738 -0.003 0.000 0.898 98 Q HN 0.620 nan 8.270 nan 0.000 0.430 99 A N 0.099 122.907 122.820 -0.020 0.000 1.978 99 A HA -0.120 4.200 4.320 0.000 0.000 0.220 99 A C 1.920 179.495 177.584 -0.015 0.000 1.170 99 A CA 1.642 53.670 52.037 -0.015 0.000 0.636 99 A CB -0.333 18.643 19.000 -0.040 0.000 0.810 99 A HN 0.362 nan 8.150 nan 0.000 0.448 100 S N 0.817 116.454 115.700 -0.104 0.000 2.840 100 S HA 0.045 4.515 4.470 0.000 0.000 0.235 100 S C 0.409 175.125 174.600 0.194 0.000 0.968 100 S CA -0.357 57.713 58.200 -0.216 0.000 1.026 100 S CB -0.648 62.226 63.200 -0.544 0.000 0.788 100 S HN 0.561 nan 8.310 nan 0.000 0.487 101 N N 1.739 120.543 118.700 0.174 0.000 2.437 101 N HA 0.196 4.936 4.740 0.000 0.000 0.243 101 N C 1.139 176.771 175.510 0.203 0.000 1.041 101 N CA -0.177 52.978 53.050 0.175 0.000 0.940 101 N CB 1.077 39.617 38.487 0.089 0.000 1.133 101 N HN 0.231 nan 8.380 nan 0.000 0.506 102 G N 1.973 110.880 108.800 0.179 0.000 2.462 102 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 102 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 102 G C 1.105 176.023 174.900 0.031 0.000 1.121 102 G CA 0.850 45.980 45.100 0.050 0.000 0.758 102 G HN 0.586 nan 8.290 nan 0.000 0.559 103 T N 0.699 115.275 114.554 0.037 0.000 3.118 103 T HA 0.068 4.418 4.350 0.000 0.000 0.260 103 T C 1.026 175.746 174.700 0.033 0.000 1.139 103 T CA -0.364 61.751 62.100 0.024 0.000 1.085 103 T CB -0.434 68.445 68.868 0.019 0.000 0.934 103 T HN 0.121 nan 8.240 nan 0.000 0.518 104 N N 2.351 121.081 118.700 0.050 0.000 2.415 104 N HA 0.094 4.834 4.740 0.000 0.000 0.248 104 N C 0.498 176.033 175.510 0.042 0.000 1.271 104 N CA 0.295 53.373 53.050 0.047 0.000 0.913 104 N CB 1.006 39.530 38.487 0.061 0.000 1.129 104 N HN 0.419 nan 8.380 nan 0.000 0.444 105 T N -1.564 113.011 114.554 0.036 0.000 2.862 105 T HA 0.121 4.471 4.350 0.000 0.000 0.276 105 T C 1.173 175.898 174.700 0.042 0.000 0.974 105 T CA -0.472 61.649 62.100 0.036 0.000 0.966 105 T CB 0.962 69.848 68.868 0.030 0.000 1.072 105 T HN 0.303 nan 8.240 nan 0.000 0.538 106 Q N 0.113 119.940 119.800 0.045 0.000 2.096 106 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 106 Q C 2.428 178.454 176.000 0.044 0.000 0.982 106 Q CA 2.480 58.314 55.803 0.052 0.000 0.850 106 Q CB -1.200 27.576 28.738 0.063 0.000 0.901 106 Q HN 0.919 nan 8.270 nan 0.000 0.422 107 T N -0.183 114.394 114.554 0.037 0.000 2.788 107 T HA -0.139 4.211 4.350 0.000 0.000 0.268 107 T C 1.016 175.730 174.700 0.024 0.000 1.044 107 T CA 1.486 63.603 62.100 0.029 0.000 1.139 107 T CB -0.340 68.543 68.868 0.025 0.000 0.867 107 T HN 0.358 nan 8.240 nan 0.000 0.454 108 D N 0.816 121.231 120.400 0.025 0.000 2.104 108 D HA -0.062 4.578 4.640 0.000 0.000 0.194 108 D C 2.447 178.761 176.300 0.022 0.000 0.994 108 D CA 1.073 55.086 54.000 0.023 0.000 0.830 108 D CB -0.241 40.574 40.800 0.026 0.000 0.959 108 D HN 0.451 nan 8.370 nan 0.000 0.452 109 R N 0.462 120.980 120.500 0.029 0.000 2.092 109 R HA -0.080 4.260 4.340 0.000 0.000 0.231 109 R C 1.696 178.009 176.300 0.021 0.000 1.119 109 R CA 0.922 57.038 56.100 0.028 0.000 0.970 109 R CB -0.034 30.290 30.300 0.040 0.000 0.864 109 R HN 0.170 nan 8.270 nan 0.000 0.440 110 D N 0.878 121.292 120.400 0.023 0.000 2.117 110 D HA -0.121 4.519 4.640 0.000 0.000 0.197 110 D C 1.834 178.137 176.300 0.005 0.000 0.987 110 D CA 1.481 55.489 54.000 0.013 0.000 0.829 110 D CB -0.270 40.538 40.800 0.013 0.000 0.961 110 D HN 0.205 nan 8.370 nan 0.000 0.460 111 A N 0.772 123.596 122.820 0.007 0.000 1.940 111 A HA -0.138 4.182 4.320 0.000 0.000 0.219 111 A C 2.402 179.987 177.584 0.001 0.000 1.176 111 A CA 0.979 53.018 52.037 0.003 0.000 0.631 111 A CB -0.779 18.224 19.000 0.005 0.000 0.814 111 A HN 0.206 nan 8.150 nan 0.000 0.446 112 L N -1.216 120.009 121.223 0.003 0.000 2.017 112 L HA -0.228 4.112 4.340 0.000 0.000 0.208 112 L C 2.841 179.710 176.870 -0.003 0.000 1.073 112 L CA 1.669 56.509 54.840 -0.000 0.000 0.745 112 L CB -0.562 41.497 42.059 0.000 0.000 0.894 112 L HN 0.425 nan 8.230 nan 0.000 0.432 113 Q N 0.525 120.324 119.800 -0.001 0.000 2.096 113 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 113 Q C 2.198 178.195 176.000 -0.006 0.000 0.982 113 Q CA 2.131 57.932 55.803 -0.003 0.000 0.850 113 Q CB -0.379 28.359 28.738 0.000 0.000 0.901 113 Q HN 0.431 nan 8.270 nan 0.000 0.422 114 A N 0.505 123.321 122.820 -0.006 0.000 1.892 114 A HA -0.280 4.040 4.320 0.000 0.000 0.218 114 A C 1.944 179.523 177.584 -0.008 0.000 1.188 114 A CA 1.974 54.006 52.037 -0.008 0.000 0.631 114 A CB -0.690 18.305 19.000 -0.009 0.000 0.822 114 A HN 0.617 nan 8.150 nan 0.000 0.447 115 E N -0.549 119.647 120.200 -0.006 0.000 2.106 115 E HA -0.086 4.264 4.350 0.000 0.000 0.192 115 E C 1.967 178.563 176.600 -0.008 0.000 0.984 115 E CA 1.069 57.465 56.400 -0.007 0.000 0.806 115 E CB -0.309 29.387 29.700 -0.006 0.000 0.750 115 E HN 0.395 nan 8.360 nan 0.000 0.458 116 V N 1.579 121.488 119.914 -0.008 0.000 2.295 116 V HA -0.288 3.832 4.120 0.000 0.000 0.246 116 V C 2.836 178.925 176.094 -0.008 0.000 1.049 116 V CA 2.276 64.570 62.300 -0.009 0.000 1.024 116 V CB -0.903 30.914 31.823 -0.010 0.000 0.648 116 V HN 0.516 nan 8.190 nan 0.000 0.447 117 T N -1.722 112.827 114.554 -0.008 0.000 2.821 117 T HA -0.299 4.051 4.350 0.000 0.000 0.267 117 T C 1.880 176.575 174.700 -0.007 0.000 1.046 117 T CA 2.005 64.100 62.100 -0.007 0.000 1.139 117 T CB -0.304 68.559 68.868 -0.008 0.000 0.871 117 T HN 0.522 nan 8.240 nan 0.000 0.454 118 Q N 0.206 120.001 119.800 -0.008 0.000 2.045 118 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 118 Q C 2.468 178.464 176.000 -0.007 0.000 0.991 118 Q CA 1.934 57.732 55.803 -0.007 0.000 0.851 118 Q CB -0.349 28.385 28.738 -0.007 0.000 0.911 118 Q HN 0.628 nan 8.270 nan 0.000 0.418 119 L N 0.187 121.406 121.223 -0.007 0.000 2.046 119 L HA -0.244 4.096 4.340 0.000 0.000 0.208 119 L C 2.604 179.470 176.870 -0.006 0.000 1.077 119 L CA 1.344 56.180 54.840 -0.007 0.000 0.747 119 L CB -0.403 41.651 42.059 -0.008 0.000 0.896 119 L HN 0.326 nan 8.230 nan 0.000 0.432 120 Q N -0.605 119.191 119.800 -0.006 0.000 2.096 120 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 120 Q C 2.442 178.439 176.000 -0.004 0.000 0.982 120 Q CA 1.818 57.617 55.803 -0.005 0.000 0.850 120 Q CB -0.099 28.636 28.738 -0.005 0.000 0.901 120 Q HN 0.437 nan 8.270 nan 0.000 0.422 121 S N 1.050 116.747 115.700 -0.005 0.000 2.365 121 S HA -0.210 4.260 4.470 0.000 0.000 0.225 121 S C 1.688 176.286 174.600 -0.004 0.000 1.039 121 S CA 1.538 59.736 58.200 -0.004 0.000 1.033 121 S CB -0.226 62.971 63.200 -0.005 0.000 0.887 121 S HN 0.400 nan 8.310 nan 0.000 0.447 122 E N 0.482 120.679 120.200 -0.005 0.000 2.150 122 E HA -0.054 4.296 4.350 0.000 0.000 0.193 122 E C 1.911 178.508 176.600 -0.005 0.000 0.985 122 E CA 0.860 57.257 56.400 -0.005 0.000 0.814 122 E CB -0.213 29.484 29.700 -0.006 0.000 0.752 122 E HN 0.502 nan 8.360 nan 0.000 0.466 123 I N 0.588 121.155 120.570 -0.004 0.000 2.277 123 I HA -0.229 3.941 4.170 0.000 0.000 0.243 123 I C 2.594 178.710 176.117 -0.002 0.000 1.094 123 I CA 0.800 62.098 61.300 -0.004 0.000 1.393 123 I CB -0.047 37.951 38.000 -0.004 0.000 1.078 123 I HN 0.054 nan 8.210 nan 0.000 0.417 124 Q N 1.394 121.193 119.800 -0.002 0.000 2.124 124 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 124 Q C 2.217 178.217 176.000 -0.000 0.000 0.977 124 Q CA 1.656 57.459 55.803 -0.000 0.000 0.850 124 Q CB -0.301 28.437 28.738 0.000 0.000 0.901 124 Q HN 0.228 nan 8.270 nan 0.000 0.429 125 R N -0.851 119.648 120.500 -0.002 0.000 2.094 125 R HA -0.145 4.195 4.340 0.000 0.000 0.239 125 R C 2.010 178.308 176.300 -0.003 0.000 1.137 125 R CA 1.905 58.003 56.100 -0.003 0.000 0.943 125 R CB -0.353 29.945 30.300 -0.004 0.000 0.850 125 R HN 0.274 nan 8.270 nan 0.000 0.433 126 V N 0.740 120.652 119.914 -0.004 0.000 2.358 126 V HA -0.179 3.941 4.120 0.000 0.000 0.246 126 V C 2.477 178.568 176.094 -0.004 0.000 1.047 126 V CA 1.771 64.068 62.300 -0.005 0.000 1.035 126 V CB -0.673 31.146 31.823 -0.006 0.000 0.658 126 V HN 0.527 nan 8.190 nan 0.000 0.452 127 A N 0.960 123.779 122.820 -0.002 0.000 1.877 127 A HA -0.264 4.056 4.320 0.000 0.000 0.216 127 A C 2.224 179.811 177.584 0.004 0.000 1.186 127 A CA 2.057 54.095 52.037 0.002 0.000 0.620 127 A CB -0.440 18.562 19.000 0.005 0.000 0.822 127 A HN 0.788 nan 8.150 nan 0.000 0.443 128 E N -1.077 119.125 120.200 0.004 0.000 2.385 128 E HA -0.054 4.296 4.350 0.000 0.000 0.194 128 E C 1.709 178.311 176.600 0.003 0.000 1.013 128 E CA 0.745 57.149 56.400 0.006 0.000 0.866 128 E CB -0.162 29.542 29.700 0.007 0.000 0.832 128 E HN 0.722 nan 8.360 nan 0.000 0.500 129 Q N 0.656 120.456 119.800 -0.001 0.000 2.373 129 Q HA 0.105 4.445 4.340 0.000 0.000 0.210 129 Q C 0.061 176.057 176.000 -0.006 0.000 0.913 129 Q CA 0.376 56.177 55.803 -0.003 0.000 0.911 129 Q CB 0.749 29.484 28.738 -0.005 0.000 1.040 129 Q HN 0.106 nan 8.270 nan 0.000 0.521 130 T N 2.053 116.602 114.554 -0.008 0.000 2.866 130 T HA 0.115 4.465 4.350 0.000 0.000 0.293 130 T C 0.010 174.700 174.700 -0.016 0.000 1.005 130 T CA 0.211 62.304 62.100 -0.013 0.000 1.162 130 T CB 0.247 69.102 68.868 -0.021 0.000 0.968 130 T HN 0.270 nan 8.240 nan 0.000 0.530 131 S N 2.471 118.168 115.700 -0.006 0.000 2.596 131 S HA 0.756 5.226 4.470 0.000 0.000 0.270 131 S C -1.464 173.175 174.600 0.064 0.000 1.155 131 S CA -1.145 57.056 58.200 0.003 0.000 0.827 131 S CB 1.582 64.777 63.200 -0.008 0.000 1.130 131 S HN 0.509 nan 8.310 nan 0.000 0.467 132 F N 2.413 122.305 119.950 -0.095 0.000 2.518 132 F HA 0.540 5.067 4.527 0.000 0.000 0.323 132 F C 0.572 176.351 175.800 -0.034 0.000 1.129 132 F CA -0.530 57.428 58.000 -0.070 0.000 0.920 132 F CB 1.217 40.160 39.000 -0.095 0.000 1.160 132 F HN 1.016 nan 8.300 nan 0.000 0.440 133 N N 4.567 122.913 118.700 -0.592 0.000 2.689 133 N HA -0.240 4.500 4.740 0.000 0.000 0.263 133 N C 0.970 176.402 175.510 -0.130 0.000 0.987 133 N CA 0.838 53.667 53.050 -0.368 0.000 0.782 133 N CB -0.698 37.547 38.487 -0.404 0.000 0.903 133 N HN 1.398 nan 8.380 nan 0.000 0.547 134 G N -0.108 108.638 108.800 -0.090 0.000 2.189 134 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 134 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 134 G C -0.128 174.775 174.900 0.005 0.000 0.975 134 G CA 0.858 45.938 45.100 -0.034 0.000 0.644 134 G HN 0.730 nan 8.290 nan 0.000 0.537 135 Q N 0.702 120.518 119.800 0.027 0.000 2.325 135 Q HA 0.586 4.926 4.340 0.000 0.000 0.262 135 Q C 0.155 176.174 176.000 0.032 0.000 0.968 135 Q CA -0.808 55.036 55.803 0.068 0.000 0.877 135 Q CB 0.654 29.469 28.738 0.130 0.000 1.253 135 Q HN 0.098 nan 8.270 nan 0.000 0.448 136 K N 4.310 124.736 120.400 0.043 0.000 2.326 136 K HA 0.142 4.462 4.320 0.000 0.000 0.275 136 K C 0.214 176.802 176.600 -0.021 0.000 1.018 136 K CA 0.098 56.394 56.287 0.015 0.000 0.962 136 K CB 0.720 33.242 32.500 0.037 0.000 0.953 136 K HN 0.812 nan 8.250 nan 0.000 0.475 137 L N 1.361 122.531 121.223 -0.088 0.000 2.500 137 L HA 0.156 4.496 4.340 0.000 0.000 0.219 137 L C 1.347 178.195 176.870 -0.036 0.000 1.057 137 L CA 0.392 55.105 54.840 -0.212 0.000 0.854 137 L CB 0.145 42.025 42.059 -0.299 0.000 1.078 137 L HN 0.379 nan 8.230 nan 0.000 0.480 138 L N 0.065 121.285 121.223 -0.004 0.000 2.906 138 L HA 0.115 4.455 4.340 0.000 0.000 0.255 138 L C 0.592 177.482 176.870 0.034 0.000 1.166 138 L CA -0.032 54.819 54.840 0.018 0.000 0.977 138 L CB 0.221 42.278 42.059 -0.004 0.000 1.313 138 L HN 0.220 nan 8.230 nan 0.000 0.549 139 D N -0.475 119.952 120.400 0.046 0.000 2.325 139 D HA 0.087 4.727 4.640 0.000 0.000 0.225 139 D C 1.422 177.752 176.300 0.050 0.000 1.096 139 D CA 0.586 54.611 54.000 0.041 0.000 0.844 139 D CB 0.500 41.321 40.800 0.035 0.000 0.925 139 D HN 0.204 nan 8.370 nan 0.000 0.513 140 G N 0.599 109.438 108.800 0.066 0.000 2.234 140 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 140 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 140 G C 1.153 176.095 174.900 0.070 0.000 0.987 140 G CA 0.822 45.960 45.100 0.062 0.000 0.625 140 G HN 0.735 nan 8.290 nan 0.000 0.532 141 S N -0.938 114.816 115.700 0.089 0.000 2.558 141 S HA 0.436 4.906 4.470 0.000 0.000 0.217 141 S C 0.660 175.341 174.600 0.134 0.000 0.975 141 S CA 0.359 58.612 58.200 0.088 0.000 0.912 141 S CB 0.047 63.294 63.200 0.078 0.000 0.776 141 S HN 0.977 nan 8.310 nan 0.000 0.526 142 F N 3.326 123.282 119.950 0.009 0.000 2.390 142 F HA 0.542 5.069 4.527 -0.000 0.000 0.361 142 F C 0.645 176.450 175.800 0.008 0.000 1.124 142 F CA -1.409 56.598 58.000 0.011 0.000 1.149 142 F CB 0.757 39.767 39.000 0.016 0.000 1.160 142 F HN 0.083 nan 8.300 nan 0.000 0.501 143 N N 3.641 122.033 118.700 -0.513 0.000 2.268 143 N HA 0.334 5.074 4.740 0.000 0.000 0.204 143 N C 0.173 175.340 175.510 -0.572 0.000 1.124 143 N CA 0.792 53.605 53.050 -0.394 0.000 0.838 143 N CB 0.139 38.495 38.487 -0.218 0.000 0.994 143 N HN 0.942 nan 8.380 nan 0.000 0.489 144 G N -0.661 107.397 108.800 -1.236 0.000 2.707 144 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 144 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 144 G C -1.403 173.116 174.900 -0.634 0.000 1.315 144 G CA -0.351 44.232 45.100 -0.862 0.000 0.832 144 G HN 0.596 nan 8.290 nan 0.000 0.573 145 V N 0.725 120.507 119.914 -0.219 0.000 3.147 145 V HA 0.768 4.888 4.120 0.000 0.000 0.299 145 V C -1.152 174.858 176.094 -0.141 0.000 1.302 145 V CA -0.682 61.523 62.300 -0.157 0.000 1.015 145 V CB 2.032 33.815 31.823 -0.067 0.000 1.086 145 V HN 1.148 nan 8.190 nan 0.000 0.437 146 Q N 3.090 122.740 119.800 -0.250 0.000 2.297 146 Q HA 0.631 4.971 4.340 0.000 0.000 0.268 146 Q C -1.784 173.964 176.000 -0.420 0.000 1.045 146 Q CA -0.291 55.423 55.803 -0.148 0.000 0.861 146 Q CB 2.599 31.311 28.738 -0.044 0.000 1.344 146 Q HN 0.653 nan 8.270 nan 0.000 0.452 147 F N 0.516 120.534 119.950 0.113 0.000 2.539 147 F HA 0.179 4.706 4.527 0.000 0.000 0.318 147 F C 0.249 176.079 175.800 0.051 0.000 1.135 147 F CA -1.012 57.053 58.000 0.109 0.000 0.915 147 F CB 1.823 40.931 39.000 0.178 0.000 1.176 147 F HN 0.302 nan 8.300 nan 0.000 0.440 148 Q N 3.175 123.082 119.800 0.179 0.000 2.244 148 Q HA 0.240 4.580 4.340 0.000 0.000 0.278 148 Q C 0.123 176.188 176.000 0.110 0.000 1.093 148 Q CA 0.622 56.491 55.803 0.110 0.000 0.916 148 Q CB 0.480 29.262 28.738 0.074 0.000 1.159 148 Q HN 0.689 nan 8.270 nan 0.000 0.384 149 I N 1.014 121.621 120.570 0.061 0.000 4.592 149 I HA 0.547 4.717 4.170 0.000 0.000 0.329 149 I C 0.781 176.901 176.117 0.005 0.000 1.309 149 I CA -0.066 61.248 61.300 0.024 0.000 1.243 149 I CB 0.471 38.454 38.000 -0.029 0.000 1.241 149 I HN 0.434 nan 8.210 nan 0.000 0.434 150 G N 0.376 109.180 108.800 0.006 0.000 2.531 150 G HA2 0.577 4.537 3.960 0.000 0.000 0.313 150 G HA3 0.577 4.537 3.960 0.000 0.000 0.313 150 G C 0.646 175.550 174.900 0.007 0.000 1.238 150 G CA -0.246 44.854 45.100 0.000 0.000 0.994 150 G HN 0.229 nan 8.290 nan 0.000 0.493 151 A N -0.508 122.314 122.820 0.003 0.000 2.119 151 A HA 0.182 4.502 4.320 0.000 0.000 0.216 151 A C 0.930 178.518 177.584 0.006 0.000 1.152 151 A CA 0.491 52.531 52.037 0.005 0.000 0.708 151 A CB -0.245 18.756 19.000 0.002 0.000 0.805 151 A HN 0.496 nan 8.150 nan 0.000 0.460 152 N N -0.571 118.133 118.700 0.005 0.000 2.238 152 N HA 0.500 5.240 4.740 0.000 0.000 0.302 152 N C -0.465 175.049 175.510 0.006 0.000 1.072 152 N CA -0.006 53.047 53.050 0.005 0.000 0.792 152 N CB 1.758 40.247 38.487 0.002 0.000 1.425 152 N HN 0.185 nan 8.380 nan 0.000 0.478 153 A N 0.237 123.061 122.820 0.007 0.000 2.587 153 A HA 0.387 4.707 4.320 0.000 0.000 0.233 153 A C 1.391 178.978 177.584 0.005 0.000 1.049 153 A CA 1.270 53.311 52.037 0.007 0.000 0.754 153 A CB -0.609 18.394 19.000 0.005 0.000 0.977 153 A HN 1.088 nan 8.150 nan 0.000 0.509 154 G N 1.075 109.879 108.800 0.006 0.000 2.234 154 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 154 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 154 G C 0.104 175.006 174.900 0.004 0.000 0.997 154 G CA 0.413 45.515 45.100 0.003 0.000 0.623 154 G HN 0.873 nan 8.290 nan 0.000 0.514 155 E N 2.400 122.604 120.200 0.006 0.000 1.856 155 E HA 0.429 4.779 4.350 0.000 0.000 0.263 155 E C 0.635 177.241 176.600 0.010 0.000 1.137 155 E CA 0.497 56.898 56.400 0.003 0.000 1.007 155 E CB 0.230 29.930 29.700 -0.001 0.000 1.117 155 E HN 0.529 nan 8.360 nan 0.000 0.438 156 T N -0.547 114.015 114.554 0.013 0.000 2.942 156 T HA 0.653 5.003 4.350 0.000 0.000 0.289 156 T C -0.221 174.490 174.700 0.017 0.000 1.044 156 T CA -0.901 61.221 62.100 0.038 0.000 1.023 156 T CB 1.623 70.518 68.868 0.046 0.000 1.123 156 T HN 0.263 nan 8.240 nan 0.000 0.512 157 I N 0.476 121.075 120.570 0.048 0.000 2.545 157 I HA 0.717 4.887 4.170 0.000 0.000 0.292 157 I C -0.077 176.191 176.117 0.252 0.000 1.040 157 I CA -0.746 60.537 61.300 -0.030 0.000 1.068 157 I CB 1.556 39.310 38.000 -0.410 0.000 1.251 157 I HN 0.994 nan 8.210 nan 0.000 0.424 158 G N 6.084 115.039 108.800 0.258 0.000 2.420 158 G HA2 0.601 4.561 3.960 0.000 0.000 0.331 158 G HA3 0.601 4.561 3.960 0.000 0.000 0.331 158 G C -1.428 173.778 174.900 0.509 0.000 1.168 158 G CA -0.449 44.868 45.100 0.361 0.000 0.936 158 G HN 0.423 nan 8.290 nan 0.000 0.479 159 V N 1.340 121.536 119.914 0.471 0.000 2.427 159 V HA 0.403 4.523 4.120 0.000 0.000 0.286 159 V C 0.509 176.712 176.094 0.183 0.000 1.034 159 V CA -0.565 61.932 62.300 0.328 0.000 0.893 159 V CB 1.372 33.390 31.823 0.325 0.000 0.982 159 V HN 0.803 nan 8.190 nan 0.000 0.452 160 S N 3.627 119.409 115.700 0.137 0.000 2.624 160 S HA 0.296 4.766 4.470 0.000 0.000 0.263 160 S C 0.153 174.762 174.600 0.015 0.000 1.287 160 S CA -0.792 57.437 58.200 0.048 0.000 0.990 160 S CB 0.491 63.724 63.200 0.055 0.000 0.950 160 S HN 0.860 nan 8.310 nan 0.000 0.561 161 K N 0.343 120.705 120.400 -0.062 0.000 2.440 161 K HA 0.246 4.566 4.320 0.000 0.000 0.270 161 K C -0.649 176.012 176.600 0.102 0.000 0.980 161 K CA 0.224 56.472 56.287 -0.066 0.000 0.953 161 K CB 0.126 32.583 32.500 -0.072 0.000 0.925 161 K HN 0.482 nan 8.250 nan 0.000 0.497 165 A N 2.676 125.509 122.820 0.022 0.000 2.387 165 A HA 0.178 4.498 4.320 0.000 0.000 0.234 165 A C 0.658 178.248 177.584 0.010 0.000 1.253 165 A CA 0.044 52.089 52.037 0.013 0.000 0.894 165 A CB 0.123 19.128 19.000 0.009 0.000 0.963 165 A HN 0.672 nan 8.150 nan 0.000 0.508 166 Q N -0.839 118.968 119.800 0.012 0.000 2.432 166 Q HA 0.070 4.410 4.340 0.000 0.000 0.264 166 Q C 0.928 176.932 176.000 0.007 0.000 1.035 166 Q CA 0.339 56.148 55.803 0.010 0.000 0.908 166 Q CB 0.548 29.293 28.738 0.012 0.000 1.280 166 Q HN 0.314 nan 8.270 nan 0.000 0.455 167 T N 1.106 115.663 114.554 0.005 0.000 2.867 167 T HA -0.106 4.244 4.350 0.000 0.000 0.268 167 T C 1.476 176.178 174.700 0.004 0.000 1.057 167 T CA 1.266 63.368 62.100 0.003 0.000 1.136 167 T CB -0.057 68.812 68.868 0.001 0.000 0.874 167 T HN 0.690 nan 8.240 nan 0.000 0.466 168 A N -0.012 122.811 122.820 0.006 0.000 2.216 168 A HA 0.048 4.368 4.320 0.000 0.000 0.214 168 A C 2.321 179.909 177.584 0.007 0.000 1.160 168 A CA 1.755 53.797 52.037 0.007 0.000 0.725 168 A CB -0.386 18.619 19.000 0.008 0.000 0.784 168 A HN 0.457 nan 8.150 nan 0.000 0.472 169 S N -1.384 114.321 115.700 0.008 0.000 2.665 169 S HA 0.261 4.731 4.470 0.000 0.000 0.240 169 S C 0.512 175.117 174.600 0.007 0.000 1.081 169 S CA -0.426 57.780 58.200 0.009 0.000 0.887 169 S CB -0.359 62.848 63.200 0.012 0.000 0.805 169 S HN 0.363 nan 8.310 nan 0.000 0.486 170 L N 2.697 123.924 121.223 0.006 0.000 2.700 170 L HA 0.147 4.487 4.340 0.000 0.000 0.276 170 L C 1.573 178.444 176.870 0.002 0.000 1.200 170 L CA 1.017 55.860 54.840 0.004 0.000 0.951 170 L CB -0.104 41.956 42.059 0.002 0.000 1.226 170 L HN 0.651 nan 8.230 nan 0.000 0.489 171 G N 1.684 110.485 108.800 0.003 0.000 2.195 171 G HA2 -0.094 3.866 3.960 0.000 0.000 0.246 171 G HA3 -0.094 3.866 3.960 0.000 0.000 0.246 171 G C 0.705 175.607 174.900 0.002 0.000 0.984 171 G CA -0.120 44.981 45.100 0.001 0.000 0.633 171 G HN 1.492 nan 8.290 nan 0.000 0.525 172 G N -0.783 108.020 108.800 0.004 0.000 2.553 172 G HA2 0.111 4.071 3.960 0.000 0.000 0.242 172 G HA3 0.111 4.071 3.960 0.000 0.000 0.242 172 G C 0.233 175.135 174.900 0.004 0.000 1.277 172 G CA 0.424 45.527 45.100 0.005 0.000 0.910 172 G HN 1.661 nan 8.290 nan 0.000 0.576 173 S N -0.523 115.179 115.700 0.004 0.000 2.586 173 S HA 0.626 5.096 4.470 0.000 0.000 0.274 173 S C -0.256 174.346 174.600 0.003 0.000 1.281 173 S CA 0.205 58.407 58.200 0.004 0.000 1.035 173 S CB 1.354 64.557 63.200 0.005 0.000 0.962 173 S HN 1.392 nan 8.310 nan 0.000 0.512 174 L N 3.362 124.588 121.223 0.004 0.000 2.476 174 L HA 0.573 4.913 4.340 0.000 0.000 0.269 174 L C -0.298 176.576 176.870 0.005 0.000 0.965 174 L CA -0.145 54.697 54.840 0.003 0.000 0.845 174 L CB 1.876 43.936 42.059 0.001 0.000 1.259 174 L HN 0.691 nan 8.230 nan 0.000 0.403 175 T N 3.255 117.812 114.554 0.005 0.000 2.824 175 T HA 0.862 5.212 4.350 0.000 0.000 0.280 175 T C -0.376 174.328 174.700 0.007 0.000 0.995 175 T CA -0.688 61.416 62.100 0.007 0.000 1.009 175 T CB 1.171 70.044 68.868 0.008 0.000 0.955 175 T HN 0.909 nan 8.240 nan 0.000 0.452 176 R N 1.356 121.861 120.500 0.009 0.000 2.817 176 R HA 0.618 4.958 4.340 0.000 0.000 0.268 176 R C -1.233 175.073 176.300 0.010 0.000 1.027 176 R CA -0.950 55.155 56.100 0.008 0.000 0.928 176 R CB 0.888 31.192 30.300 0.007 0.000 1.228 176 R HN 0.525 nan 8.270 nan 0.000 0.469 177 T N 1.049 115.607 114.554 0.007 0.000 2.856 177 T HA 0.345 4.695 4.350 0.000 0.000 0.292 177 T C -0.564 174.142 174.700 0.009 0.000 0.980 177 T CA 0.131 62.236 62.100 0.008 0.000 1.091 177 T CB 1.242 70.110 68.868 -0.000 0.000 0.936 177 T HN 0.468 nan 8.240 nan 0.000 0.503 178 T N 1.744 116.312 114.554 0.023 0.000 2.933 178 T HA 0.582 4.932 4.350 0.000 0.000 0.305 178 T C -1.177 173.563 174.700 0.067 0.000 1.092 178 T CA -0.562 61.561 62.100 0.037 0.000 1.008 178 T CB 1.610 70.503 68.868 0.042 0.000 1.102 178 T HN 0.498 nan 8.240 nan 0.000 0.469 179 S N 2.021 117.783 115.700 0.103 0.000 2.779 179 S HA 0.614 5.084 4.470 0.000 0.000 0.293 179 S C -0.575 174.218 174.600 0.322 0.000 1.150 179 S CA -0.522 57.806 58.200 0.213 0.000 1.057 179 S CB 1.040 64.382 63.200 0.236 0.000 1.021 179 S HN 0.846 nan 8.310 nan 0.000 0.485 180 T N 4.714 119.412 114.554 0.240 0.000 2.855 180 T HA 0.760 5.110 4.350 0.000 0.000 0.281 180 T C -0.221 174.533 174.700 0.091 0.000 1.007 180 T CA -0.768 61.453 62.100 0.201 0.000 1.009 180 T CB 0.507 69.455 68.868 0.133 0.000 0.983 180 T HN 0.756 nan 8.240 nan 0.000 0.455 181 I N 0.437 121.007 120.570 -0.001 0.000 2.785 181 I HA 0.665 4.835 4.170 0.000 0.000 0.302 181 I C -0.963 175.089 176.117 -0.108 0.000 1.069 181 I CA -1.124 60.065 61.300 -0.187 0.000 1.045 181 I CB 2.244 39.906 38.000 -0.562 0.000 1.236 181 I HN 0.394 nan 8.210 nan 0.000 0.429 182 D N 3.438 123.774 120.400 -0.105 0.000 2.256 182 D HA 0.301 4.941 4.640 0.000 0.000 0.250 182 D C 0.966 177.211 176.300 -0.092 0.000 1.093 182 D CA -0.114 53.851 54.000 -0.058 0.000 0.882 182 D CB 2.248 43.026 40.800 -0.037 0.000 1.185 182 D HN 0.787 nan 8.370 nan 0.000 0.437 183 A N 2.299 125.084 122.820 -0.058 0.000 1.986 183 A HA -0.221 4.099 4.320 0.000 0.000 0.220 183 A C 2.074 179.615 177.584 -0.071 0.000 1.171 183 A CA 2.302 54.285 52.037 -0.091 0.000 0.640 183 A CB -0.888 18.094 19.000 -0.031 0.000 0.811 183 A HN 0.697 nan 8.150 nan 0.000 0.451 184 T N -2.112 112.417 114.554 -0.042 0.000 2.897 184 T HA -0.157 4.193 4.350 0.000 0.000 0.271 184 T C 1.037 175.720 174.700 -0.027 0.000 1.084 184 T CA 1.504 63.588 62.100 -0.027 0.000 1.123 184 T CB -0.508 68.350 68.868 -0.015 0.000 0.865 184 T HN 0.436 nan 8.240 nan 0.000 0.496 185 D N 1.464 121.827 120.400 -0.061 0.000 2.348 185 D HA 0.063 4.703 4.640 0.000 0.000 0.216 185 D C 0.699 176.960 176.300 -0.065 0.000 0.970 185 D CA 0.378 54.334 54.000 -0.073 0.000 0.889 185 D CB -0.307 40.423 40.800 -0.118 0.000 0.912 185 D HN 0.464 nan 8.370 nan 0.000 0.524 186 L N 1.700 122.893 121.223 -0.049 0.000 2.437 186 L HA 0.100 4.440 4.340 0.000 0.000 0.243 186 L C 1.670 178.612 176.870 0.120 0.000 1.346 186 L CA -0.153 54.688 54.840 0.003 0.000 1.233 186 L CB -0.378 41.676 42.059 -0.008 0.000 1.436 186 L HN -0.080 nan 8.230 nan 0.000 0.416 187 T N -3.628 110.967 114.554 0.068 0.000 3.085 187 T HA -0.066 4.284 4.350 0.000 0.000 0.263 187 T C 1.181 175.871 174.700 -0.016 0.000 1.127 187 T CA 0.556 62.708 62.100 0.086 0.000 1.103 187 T CB -0.074 68.811 68.868 0.028 0.000 0.921 187 T HN 0.335 nan 8.240 nan 0.000 0.510 188 K N 1.069 121.444 120.400 -0.042 0.000 2.981 188 K HA 0.243 4.563 4.320 0.000 0.000 0.213 188 K C 0.459 176.983 176.600 -0.127 0.000 1.154 188 K CA -0.479 55.723 56.287 -0.142 0.000 1.111 188 K CB 0.012 32.460 32.500 -0.088 0.000 0.975 188 K HN 0.614 nan 8.250 nan 0.000 0.462 189 Y N -0.082 120.202 120.300 -0.026 0.000 2.465 189 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 189 Y C 1.500 177.392 175.900 -0.013 0.000 1.150 189 Y CA 1.028 59.114 58.100 -0.023 0.000 1.293 189 Y CB -0.437 38.008 38.460 -0.024 0.000 0.977 189 Y HN 0.175 nan 8.280 nan 0.000 0.556 190 D N 0.467 120.623 120.400 -0.408 0.000 2.349 190 D HA -0.050 4.590 4.640 0.000 0.000 0.215 190 D C 0.485 176.710 176.300 -0.124 0.000 1.016 190 D CA 0.689 54.536 54.000 -0.255 0.000 0.870 190 D CB -0.450 40.100 40.800 -0.417 0.000 0.917 190 D HN 0.330 nan 8.370 nan 0.000 0.524 191 T N -0.193 114.297 114.554 -0.106 0.000 2.817 191 T HA 0.564 4.914 4.350 0.000 0.000 0.293 191 T C 0.228 174.916 174.700 -0.021 0.000 0.964 191 T CA -0.423 61.642 62.100 -0.058 0.000 1.085 191 T CB 1.336 70.170 68.868 -0.056 0.000 0.921 191 T HN 0.211 nan 8.240 nan 0.000 0.502 195 A N -0.029 122.795 122.820 0.006 0.000 2.548 195 A HA 0.529 4.849 4.320 0.000 0.000 0.247 195 A C 1.674 179.260 177.584 0.004 0.000 1.067 195 A CA 1.350 53.390 52.037 0.005 0.000 0.757 195 A CB -0.767 18.234 19.000 0.002 0.000 0.996 195 A HN 2.906 nan 8.150 nan 0.000 0.504 196 G N 2.255 111.058 108.800 0.004 0.000 2.179 196 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 196 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 196 G C 0.523 175.428 174.900 0.008 0.000 0.990 196 G CA 0.690 45.793 45.100 0.004 0.000 0.646 196 G HN 0.653 nan 8.290 nan 0.000 0.517 197 D N -0.587 119.820 120.400 0.012 0.000 2.149 197 D HA 0.165 4.805 4.640 0.000 0.000 0.201 197 D C 0.968 177.284 176.300 0.026 0.000 0.972 197 D CA 1.076 55.087 54.000 0.018 0.000 0.835 197 D CB 0.210 41.021 40.800 0.019 0.000 0.966 197 D HN 0.474 nan 8.370 nan 0.000 0.476 198 L N 0.313 121.552 121.223 0.027 0.000 2.381 198 L HA 0.414 4.754 4.340 0.000 0.000 0.274 198 L C -0.741 176.137 176.870 0.013 0.000 0.988 198 L CA -0.388 54.473 54.840 0.034 0.000 0.824 198 L CB 1.849 43.941 42.059 0.057 0.000 1.263 198 L HN -0.080 nan 8.230 nan 0.000 0.410 199 T N 3.128 117.685 114.554 0.005 0.000 2.863 199 T HA 0.722 5.072 4.350 0.000 0.000 0.285 199 T C -0.591 174.091 174.700 -0.030 0.000 1.009 199 T CA -0.714 61.378 62.100 -0.013 0.000 0.989 199 T CB 1.501 70.363 68.868 -0.011 0.000 1.004 199 T HN 0.350 nan 8.240 nan 0.000 0.455 200 I N 3.098 123.639 120.570 -0.048 0.000 2.389 200 I HA 0.385 4.555 4.170 0.000 0.000 0.288 200 I C -0.016 176.064 176.117 -0.061 0.000 0.999 200 I CA -0.572 60.683 61.300 -0.076 0.000 1.129 200 I CB 0.888 38.824 38.000 -0.106 0.000 1.288 200 I HN 0.816 nan 8.210 nan 0.000 0.444 201 N N 5.369 124.035 118.700 -0.056 0.000 2.714 201 N HA -0.217 4.523 4.740 0.000 0.000 0.252 201 N C 1.175 176.664 175.510 -0.034 0.000 1.014 201 N CA 1.296 54.321 53.050 -0.042 0.000 0.735 201 N CB -0.961 37.499 38.487 -0.045 0.000 0.924 201 N HN 1.119 nan 8.380 nan 0.000 0.540 202 G N -2.834 105.949 108.800 -0.028 0.000 2.234 202 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 202 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 202 G C 0.115 175.001 174.900 -0.024 0.000 0.987 202 G CA 0.751 45.838 45.100 -0.023 0.000 0.625 202 G HN 1.382 nan 8.290 nan 0.000 0.532 203 V N -0.786 119.109 119.914 -0.031 0.000 2.394 203 V HA 0.707 4.827 4.120 0.000 0.000 0.282 203 V C 0.014 176.091 176.094 -0.028 0.000 1.031 203 V CA -0.733 61.548 62.300 -0.032 0.000 0.881 203 V CB 1.794 33.593 31.823 -0.041 0.000 0.982 203 V HN 0.253 nan 8.190 nan 0.000 0.451 204 D N 3.883 124.270 120.400 -0.021 0.000 2.371 204 D HA 0.114 4.754 4.640 0.000 0.000 0.256 204 D C 1.102 177.393 176.300 -0.015 0.000 1.193 204 D CA 0.468 54.460 54.000 -0.014 0.000 0.881 204 D CB 1.813 42.607 40.800 -0.010 0.000 1.143 204 D HN 0.750 nan 8.370 nan 0.000 0.473 205 V N 2.306 122.214 119.914 -0.010 0.000 3.380 205 V HA 0.323 4.443 4.120 0.000 0.000 0.268 205 V C 1.198 177.293 176.094 0.001 0.000 1.168 205 V CA 0.832 63.127 62.300 -0.007 0.000 1.156 205 V CB -1.320 30.501 31.823 -0.003 0.000 0.785 205 V HN 0.858 nan 8.190 nan 0.000 0.487 206 G N 1.155 109.956 108.800 0.002 0.000 2.681 206 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 206 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 206 G C -0.176 174.730 174.900 0.010 0.000 1.353 206 G CA -0.005 45.098 45.100 0.004 0.000 0.872 206 G HN 1.027 nan 8.290 nan 0.000 0.557 207 K N -0.062 120.344 120.400 0.010 0.000 2.185 207 K HA 0.625 4.945 4.320 0.000 0.000 0.271 207 K C -0.344 176.266 176.600 0.018 0.000 1.013 207 K CA -0.333 55.962 56.287 0.013 0.000 0.943 207 K CB 0.926 33.432 32.500 0.010 0.000 0.998 207 K HN 0.667 nan 8.250 nan 0.000 0.468 208 I N 2.557 123.139 120.570 0.021 0.000 2.534 208 I HA 0.113 4.283 4.170 0.000 0.000 0.288 208 I C -0.663 175.469 176.117 0.026 0.000 1.077 208 I CA -1.094 60.222 61.300 0.026 0.000 1.051 208 I CB 2.073 40.093 38.000 0.033 0.000 1.234 208 I HN 0.597 nan 8.210 nan 0.000 0.425 209 D N 4.712 125.128 120.400 0.027 0.000 2.399 209 D HA 0.211 4.851 4.640 0.000 0.000 0.241 209 D C 0.443 176.765 176.300 0.036 0.000 1.133 209 D CA 0.030 54.046 54.000 0.027 0.000 0.890 209 D CB 1.174 41.991 40.800 0.028 0.000 1.201 209 D HN 0.632 nan 8.370 nan 0.000 0.432 210 A N 1.098 123.936 122.820 0.031 0.000 2.608 210 A HA 0.329 4.649 4.320 0.000 0.000 0.239 210 A C 0.422 178.052 177.584 0.076 0.000 1.018 210 A CA 0.476 52.537 52.037 0.040 0.000 0.766 210 A CB -0.130 18.882 19.000 0.020 0.000 0.928 210 A HN 0.590 nan 8.150 nan 0.000 0.512 211 A N 1.927 124.828 122.820 0.135 0.000 2.256 211 A HA 0.659 4.979 4.320 0.000 0.000 0.318 211 A C 1.270 179.023 177.584 0.281 0.000 1.103 211 A CA 0.182 52.324 52.037 0.176 0.000 0.860 211 A CB 0.687 19.788 19.000 0.168 0.000 1.182 211 A HN 1.945 nan 8.150 nan 0.000 0.501 212 S N -0.927 114.872 115.700 0.164 0.000 2.497 212 S HA 0.165 4.635 4.470 0.000 0.000 0.218 212 S C 0.618 175.175 174.600 -0.072 0.000 1.023 212 S CA 0.936 59.230 58.200 0.157 0.000 0.913 212 S CB -0.346 62.903 63.200 0.082 0.000 0.800 212 S HN 1.289 nan 8.310 nan 0.000 0.505 213 T N -1.671 112.705 114.554 -0.296 0.000 2.907 213 T HA 0.829 5.179 4.350 0.000 0.000 0.292 213 T C 1.123 175.333 174.700 -0.816 0.000 1.043 213 T CA -0.333 61.387 62.100 -0.634 0.000 1.003 213 T CB 1.476 70.176 68.868 -0.281 0.000 1.084 213 T HN 0.149 nan 8.240 nan 0.000 0.483 214 A N 0.724 122.975 122.820 -0.949 0.000 1.940 214 A HA -0.113 4.207 4.320 0.000 0.000 0.219 214 A C 2.172 179.639 177.584 -0.195 0.000 1.176 214 A CA 1.558 53.353 52.037 -0.402 0.000 0.631 214 A CB -1.004 17.883 19.000 -0.189 0.000 0.814 214 A HN 0.783 nan 8.150 nan 0.000 0.446 215 Q N -0.432 119.269 119.800 -0.165 0.000 2.170 215 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 215 Q C 1.916 177.925 176.000 0.014 0.000 0.976 215 Q CA 1.699 57.495 55.803 -0.013 0.000 0.858 215 Q CB -0.268 28.491 28.738 0.035 0.000 0.907 215 Q HN 0.877 nan 8.270 nan 0.000 0.433 216 E N -0.034 120.138 120.200 -0.045 0.000 2.076 216 E HA -0.179 4.171 4.350 0.000 0.000 0.190 216 E C 1.887 178.480 176.600 -0.011 0.000 0.979 216 E CA 0.521 56.921 56.400 -0.000 0.000 0.807 216 E CB 0.110 29.808 29.700 -0.005 0.000 0.761 216 E HN 0.052 nan 8.360 nan 0.000 0.454 217 R N 0.978 121.464 120.500 -0.023 0.000 2.105 217 R HA -0.092 4.248 4.340 0.000 0.000 0.239 217 R C 2.003 178.258 176.300 -0.074 0.000 1.135 217 R CA 1.737 57.836 56.100 -0.001 0.000 0.967 217 R CB -0.841 29.496 30.300 0.062 0.000 0.861 217 R HN 0.231 nan 8.270 nan 0.000 0.442 218 A N 0.239 122.946 122.820 -0.189 0.000 1.865 218 A HA -0.122 4.198 4.320 0.000 0.000 0.217 218 A C 2.408 179.738 177.584 -0.424 0.000 1.191 218 A CA 2.117 53.904 52.037 -0.415 0.000 0.623 218 A CB -1.253 17.281 19.000 -0.776 0.000 0.826 218 A HN 0.494 nan 8.150 nan 0.000 0.444 219 A N -0.918 121.738 122.820 -0.273 0.000 1.902 219 A HA -0.209 4.111 4.320 0.000 0.000 0.217 219 A C 2.113 179.720 177.584 0.037 0.000 1.181 219 A CA 1.678 53.731 52.037 0.027 0.000 0.623 219 A CB -0.600 18.539 19.000 0.232 0.000 0.818 219 A HN 0.675 nan 8.150 nan 0.000 0.443 220 Q N -0.498 119.312 119.800 0.018 0.000 2.124 220 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 220 Q C 2.038 178.059 176.000 0.035 0.000 0.977 220 Q CA 1.394 57.216 55.803 0.032 0.000 0.850 220 Q CB -0.326 28.431 28.738 0.033 0.000 0.901 220 Q HN 0.681 nan 8.270 nan 0.000 0.429 221 L N 0.180 121.421 121.223 0.029 0.000 2.056 221 L HA -0.170 4.170 4.340 0.000 0.000 0.207 221 L C 2.856 179.768 176.870 0.071 0.000 1.078 221 L CA 1.579 56.464 54.840 0.075 0.000 0.749 221 L CB -0.754 41.388 42.059 0.138 0.000 0.901 221 L HN 0.377 nan 8.230 nan 0.000 0.433 222 T N -2.160 112.427 114.554 0.054 0.000 2.777 222 T HA -0.250 4.100 4.350 0.000 0.000 0.266 222 T C 1.707 176.445 174.700 0.063 0.000 1.040 222 T CA 1.642 63.785 62.100 0.071 0.000 1.141 222 T CB -0.096 68.835 68.868 0.104 0.000 0.868 222 T HN 0.319 nan 8.240 nan 0.000 0.444 223 E N 0.931 121.168 120.200 0.062 0.000 2.031 223 E HA -0.023 4.327 4.350 0.000 0.000 0.193 223 E C 2.466 179.087 176.600 0.035 0.000 0.994 223 E CA 1.304 57.735 56.400 0.052 0.000 0.800 223 E CB -0.639 29.092 29.700 0.052 0.000 0.752 223 E HN 0.664 nan 8.360 nan 0.000 0.447 224 A N 0.566 123.405 122.820 0.032 0.000 1.877 224 A HA -0.169 4.151 4.320 0.000 0.000 0.216 224 A C 2.235 179.822 177.584 0.006 0.000 1.186 224 A CA 1.491 53.540 52.037 0.020 0.000 0.620 224 A CB -0.702 18.313 19.000 0.024 0.000 0.822 224 A HN 0.344 nan 8.150 nan 0.000 0.443 225 I N 0.091 120.663 120.570 0.003 0.000 2.286 225 I HA -0.249 3.921 4.170 0.000 0.000 0.248 225 I C 1.907 178.012 176.117 -0.020 0.000 1.115 225 I CA 1.139 62.422 61.300 -0.028 0.000 1.392 225 I CB -0.372 37.590 38.000 -0.064 0.000 1.065 225 I HN 0.281 nan 8.210 nan 0.000 0.418 226 N N 0.741 119.445 118.700 0.007 0.000 2.331 226 N HA -0.091 4.649 4.740 0.000 0.000 0.180 226 N C 1.801 177.319 175.510 0.014 0.000 1.019 226 N CA 0.814 53.879 53.050 0.024 0.000 0.881 226 N CB -0.225 38.292 38.487 0.050 0.000 0.972 226 N HN 0.302 nan 8.380 nan 0.000 0.435 227 R N 0.257 120.759 120.500 0.002 0.000 2.127 227 R HA -0.059 4.281 4.340 0.000 0.000 0.238 227 R C 1.463 177.737 176.300 -0.044 0.000 1.134 227 R CA 1.246 57.339 56.100 -0.012 0.000 0.975 227 R CB -0.028 30.268 30.300 -0.007 0.000 0.865 227 R HN 0.219 nan 8.270 nan 0.000 0.447 228 V N -2.888 116.997 119.914 -0.049 0.000 3.483 228 V HA 0.143 4.263 4.120 0.000 0.000 0.301 228 V C 1.730 177.766 176.094 -0.096 0.000 1.389 228 V CA 0.574 62.828 62.300 -0.076 0.000 1.101 228 V CB 0.785 32.572 31.823 -0.060 0.000 0.971 228 V HN 0.087 nan 8.190 nan 0.000 0.434 229 S N 2.914 118.571 115.700 -0.073 0.000 2.370 229 S HA -0.239 4.231 4.470 0.000 0.000 0.226 229 S C 2.254 176.779 174.600 -0.125 0.000 1.033 229 S CA 2.532 60.709 58.200 -0.038 0.000 1.011 229 S CB -0.599 62.639 63.200 0.063 0.000 0.852 229 S HN 1.079 nan 8.310 nan 0.000 0.457 230 S N -0.357 115.094 115.700 -0.415 0.000 2.469 230 S HA -0.076 4.394 4.470 0.000 0.000 0.238 230 S C 1.817 176.140 174.600 -0.461 0.000 0.998 230 S CA 1.247 58.862 58.200 -0.974 0.000 0.957 230 S CB -0.411 61.900 63.200 -1.481 0.000 0.764 230 S HN 0.594 nan 8.310 nan 0.000 0.514 231 Q N -0.025 119.621 119.800 -0.256 0.000 2.396 231 Q HA 0.287 4.627 4.340 0.000 0.000 0.220 231 Q C 1.975 177.919 176.000 -0.093 0.000 0.900 231 Q CA 1.037 56.748 55.803 -0.154 0.000 0.925 231 Q CB 0.061 28.724 28.738 -0.124 0.000 1.065 231 Q HN 0.514 nan 8.270 nan 0.000 0.535 232 T N 0.101 114.605 114.554 -0.083 0.000 3.037 232 T HA 0.077 4.427 4.350 0.000 0.000 0.251 232 T C -0.036 174.644 174.700 -0.034 0.000 1.079 232 T CA 0.483 62.549 62.100 -0.057 0.000 1.067 232 T CB 0.129 68.958 68.868 -0.065 0.000 0.948 232 T HN 0.377 nan 8.240 nan 0.000 0.496 233 N N 0.360 119.054 118.700 -0.010 0.000 2.800 233 N HA -0.123 4.617 4.740 0.000 0.000 0.250 233 N C -0.682 174.837 175.510 0.014 0.000 1.078 233 N CA 0.479 53.547 53.050 0.030 0.000 0.804 233 N CB -1.733 36.765 38.487 0.019 0.000 1.135 233 N HN 0.314 nan 8.380 nan 0.000 0.565 234 V N -0.230 119.679 119.914 -0.010 0.000 2.540 234 V HA 0.871 4.991 4.120 0.000 0.000 0.302 234 V C 0.839 176.920 176.094 -0.022 0.000 1.035 234 V CA -0.351 61.924 62.300 -0.042 0.000 0.873 234 V CB 2.055 33.817 31.823 -0.101 0.000 0.992 234 V HN 0.267 nan 8.190 nan 0.000 0.428 235 G N 2.427 111.218 108.800 -0.015 0.000 2.519 235 G HA2 0.796 4.756 3.960 0.000 0.000 0.307 235 G HA3 0.796 4.756 3.960 0.000 0.000 0.307 235 G C -1.000 173.892 174.900 -0.013 0.000 1.266 235 G CA -0.413 44.693 45.100 0.011 0.000 0.970 235 G HN 1.078 nan 8.290 nan 0.000 0.481 236 A N 0.501 123.326 122.820 0.008 0.000 2.350 236 A HA 0.897 5.217 4.320 0.000 0.000 0.324 236 A C 0.113 177.745 177.584 0.081 0.000 1.118 236 A CA -0.241 51.815 52.037 0.031 0.000 0.783 236 A CB 1.574 20.588 19.000 0.025 0.000 1.236 236 A HN 1.906 nan 8.150 nan 0.000 0.457 237 S N 0.945 116.713 115.700 0.115 0.000 2.541 237 S HA 0.627 5.097 4.470 0.000 0.000 0.280 237 S C -1.159 173.574 174.600 0.223 0.000 1.112 237 S CA -0.502 57.782 58.200 0.140 0.000 0.925 237 S CB 1.137 64.394 63.200 0.095 0.000 1.067 237 S HN 0.999 nan 8.310 nan 0.000 0.479 238 Y N 2.198 122.531 120.300 0.055 0.000 2.376 238 Y HA 0.381 4.931 4.550 -0.000 0.000 0.326 238 Y C -0.985 174.936 175.900 0.035 0.000 0.970 238 Y CA -0.787 57.345 58.100 0.054 0.000 1.248 238 Y CB 0.941 39.433 38.460 0.053 0.000 1.117 238 Y HN 0.813 nan 8.280 nan 0.000 0.476 239 D N 6.143 126.632 120.400 0.149 0.000 2.441 239 D HA 0.133 4.773 4.640 0.000 0.000 0.221 239 D C 0.417 176.643 176.300 -0.122 0.000 1.156 239 D CA -0.041 53.945 54.000 -0.024 0.000 0.896 239 D CB 1.228 42.053 40.800 0.041 0.000 1.028 239 D HN 0.671 nan 8.370 nan 0.000 0.509 240 K N 1.293 121.472 120.400 -0.369 0.000 2.283 240 K HA -0.068 4.252 4.320 0.000 0.000 0.202 240 K C 1.608 178.126 176.600 -0.136 0.000 1.048 240 K CA 0.803 56.861 56.287 -0.380 0.000 0.948 240 K CB 0.263 32.495 32.500 -0.447 0.000 0.742 240 K HN 0.328 nan 8.250 nan 0.000 0.458 241 T N 0.459 114.956 114.554 -0.094 0.000 2.833 241 T HA -0.106 4.244 4.350 0.000 0.000 0.269 241 T C 1.909 176.601 174.700 -0.014 0.000 1.054 241 T CA 1.863 63.937 62.100 -0.045 0.000 1.135 241 T CB -0.074 68.772 68.868 -0.037 0.000 0.869 241 T HN 0.495 nan 8.240 nan 0.000 0.466 242 T N -2.265 112.292 114.554 0.005 0.000 2.990 242 T HA 0.419 4.769 4.350 0.000 0.000 0.250 242 T C 1.580 176.312 174.700 0.053 0.000 1.041 242 T CA 0.685 62.801 62.100 0.027 0.000 1.010 242 T CB 0.244 69.133 68.868 0.035 0.000 1.003 242 T HN 0.434 nan 8.240 nan 0.000 0.499 243 G N 1.580 110.431 108.800 0.085 0.000 2.212 243 G HA2 -0.198 3.762 3.960 0.000 0.000 0.255 243 G HA3 -0.198 3.762 3.960 0.000 0.000 0.255 243 G C -0.417 174.606 174.900 0.205 0.000 1.062 243 G CA -0.120 45.085 45.100 0.174 0.000 0.815 243 G HN 0.695 nan 8.290 nan 0.000 0.497 244 Q N -0.775 119.166 119.800 0.234 0.000 2.340 244 Q HA 0.581 4.921 4.340 0.000 0.000 0.268 244 Q C -0.277 175.869 176.000 0.244 0.000 1.031 244 Q CA -0.927 54.976 55.803 0.166 0.000 0.804 244 Q CB 2.986 31.791 28.738 0.112 0.000 1.286 244 Q HN 0.188 nan 8.270 nan 0.000 0.448 245 V N 1.882 121.875 119.914 0.132 0.000 2.407 245 V HA 0.401 4.521 4.120 0.000 0.000 0.278 245 V C 0.201 176.457 176.094 0.269 0.000 1.037 245 V CA -0.453 61.960 62.300 0.189 0.000 0.900 245 V CB 1.329 33.242 31.823 0.150 0.000 0.983 245 V HN 0.808 nan 8.190 nan 0.000 0.459 246 T N 5.992 120.689 114.554 0.238 0.000 2.807 246 T HA 0.656 5.006 4.350 0.000 0.000 0.279 246 T C -0.651 174.134 174.700 0.142 0.000 0.993 246 T CA -0.585 61.646 62.100 0.218 0.000 0.970 246 T CB 0.761 69.719 68.868 0.150 0.000 0.950 246 T HN 0.429 nan 8.240 nan 0.000 0.441 247 L N 3.644 124.919 121.223 0.087 0.000 2.350 247 L HA 0.598 4.938 4.340 0.000 0.000 0.275 247 L C 0.714 177.568 176.870 -0.027 0.000 1.099 247 L CA -0.789 54.004 54.840 -0.078 0.000 0.808 247 L CB 1.591 43.456 42.059 -0.323 0.000 1.149 247 L HN 0.691 nan 8.230 nan 0.000 0.442 248 T N 1.037 115.571 114.554 -0.034 0.000 2.906 248 T HA 0.639 4.989 4.350 0.000 0.000 0.295 248 T C -0.994 173.692 174.700 -0.023 0.000 1.061 248 T CA -0.239 61.853 62.100 -0.013 0.000 1.000 248 T CB 1.864 70.737 68.868 0.007 0.000 1.103 248 T HN 0.676 nan 8.240 nan 0.000 0.486 249 S N 0.703 116.394 115.700 -0.015 0.000 2.636 249 S HA 0.317 4.787 4.470 0.000 0.000 0.266 249 S C 0.011 174.608 174.600 -0.004 0.000 1.147 249 S CA -0.270 57.923 58.200 -0.012 0.000 0.815 249 S CB 0.906 64.088 63.200 -0.029 0.000 1.119 249 S HN 0.941 nan 8.310 nan 0.000 0.470 250 N N 0.743 119.443 118.700 0.000 0.000 2.336 250 N HA 0.511 5.251 4.740 0.000 0.000 0.189 250 N C -0.095 175.415 175.510 -0.000 0.000 1.113 250 N CA 0.188 53.240 53.050 0.002 0.000 0.858 250 N CB 0.549 39.040 38.487 0.007 0.000 0.970 250 N HN 0.618 nan 8.380 nan 0.000 0.471 251 A N -0.044 122.773 122.820 -0.005 0.000 2.602 251 A HA 0.754 5.074 4.320 0.000 0.000 0.290 251 A C -0.749 176.828 177.584 -0.012 0.000 1.114 251 A CA -0.671 51.363 52.037 -0.006 0.000 0.683 251 A CB 0.582 19.578 19.000 -0.006 0.000 1.281 251 A HN 0.319 nan 8.150 nan 0.000 0.416 252 A N 0.013 122.827 122.820 -0.009 0.000 2.609 252 A HA 0.387 4.707 4.320 0.000 0.000 0.232 252 A C -0.046 177.522 177.584 -0.027 0.000 1.041 252 A CA 0.641 52.670 52.037 -0.012 0.000 0.753 252 A CB -0.635 18.362 19.000 -0.005 0.000 0.966 252 A HN 0.765 nan 8.150 nan 0.000 0.510 253 I N 1.681 122.227 120.570 -0.041 0.000 2.321 253 I HA 0.398 4.568 4.170 0.000 0.000 0.291 253 I C 0.756 176.839 176.117 -0.058 0.000 0.998 253 I CA -0.030 61.227 61.300 -0.072 0.000 1.227 253 I CB 1.550 39.470 38.000 -0.134 0.000 1.368 253 I HN 0.683 nan 8.210 nan 0.000 0.466 254 A N 7.337 130.126 122.820 -0.050 0.000 2.343 254 A HA 0.546 4.866 4.320 0.000 0.000 0.305 254 A C -0.224 177.335 177.584 -0.041 0.000 1.308 254 A CA -0.349 51.669 52.037 -0.033 0.000 0.949 254 A CB 0.006 18.992 19.000 -0.024 0.000 1.148 254 A HN 0.490 nan 8.150 nan 0.000 0.545 255 V N 2.345 122.244 119.914 -0.024 0.000 2.439 255 V HA 0.725 4.845 4.120 0.000 0.000 0.282 255 V C 0.622 176.726 176.094 0.016 0.000 1.039 255 V CA 0.493 62.788 62.300 -0.008 0.000 0.913 255 V CB 0.741 32.586 31.823 0.036 0.000 0.983 255 V HN 1.196 nan 8.190 nan 0.000 0.460 256 A N 3.333 126.161 122.820 0.013 0.000 2.583 256 A HA 1.073 5.393 4.320 0.000 0.000 0.299 256 A C 0.038 177.634 177.584 0.020 0.000 1.258 256 A CA -0.244 51.803 52.037 0.016 0.000 0.682 256 A CB 1.349 20.352 19.000 0.006 0.000 1.332 256 A HN 2.202 nan 8.150 nan 0.000 0.485 257 G N -3.244 105.565 108.800 0.015 0.000 2.479 257 G HA2 0.484 4.444 3.960 0.000 0.000 0.686 257 G HA3 0.484 4.444 3.960 0.000 0.000 0.686 257 G C 0.614 175.524 174.900 0.017 0.000 1.295 257 G CA 0.474 45.583 45.100 0.015 0.000 0.922 257 G HN 2.088 nan 8.290 nan 0.000 0.582 258 A N -0.496 122.333 122.820 0.014 0.000 1.970 258 A HA 0.505 4.825 4.320 0.000 0.000 0.216 258 A C 2.821 180.413 177.584 0.013 0.000 1.170 258 A CA 2.698 54.742 52.037 0.011 0.000 0.645 258 A CB -0.756 18.249 19.000 0.008 0.000 0.816 258 A HN 2.400 nan 8.150 nan 0.000 0.447 259 A N 0.174 123.005 122.820 0.018 0.000 1.930 259 A HA -0.111 4.209 4.320 0.000 0.000 0.217 259 A C 1.281 178.877 177.584 0.020 0.000 1.175 259 A CA 1.373 53.421 52.037 0.018 0.000 0.627 259 A CB -0.679 18.336 19.000 0.025 0.000 0.815 259 A HN 0.727 nan 8.150 nan 0.000 0.443 260 N N 0.168 118.885 118.700 0.028 0.000 2.712 260 N HA -0.192 4.548 4.740 0.000 0.000 0.263 260 N C -1.046 174.478 175.510 0.025 0.000 0.954 260 N CA 1.212 54.280 53.050 0.031 0.000 0.812 260 N CB -1.093 37.408 38.487 0.023 0.000 0.912 260 N HN 0.502 nan 8.380 nan 0.000 0.551 261 D N -1.371 119.044 120.400 0.026 0.000 2.375 261 D HA 0.444 5.084 4.640 0.000 0.000 0.241 261 D C 0.676 176.976 176.300 0.001 0.000 1.361 261 D CA 0.142 54.147 54.000 0.008 0.000 0.995 261 D CB 0.710 41.510 40.800 -0.001 0.000 1.312 261 D HN 0.194 nan 8.370 nan 0.000 0.576 262 A N 2.394 125.203 122.820 -0.018 0.000 2.131 262 A HA -0.122 4.198 4.320 0.000 0.000 0.220 262 A C 1.805 179.330 177.584 -0.098 0.000 1.158 262 A CA 2.117 54.110 52.037 -0.073 0.000 0.665 262 A CB -0.488 18.444 19.000 -0.114 0.000 0.795 262 A HN 0.602 nan 8.150 nan 0.000 0.460 263 T N -4.306 110.212 114.554 -0.059 0.000 3.067 263 T HA 0.127 4.477 4.350 0.000 0.000 0.257 263 T C 1.455 176.136 174.700 -0.031 0.000 1.105 263 T CA 1.054 63.124 62.100 -0.050 0.000 1.104 263 T CB 0.037 68.882 68.868 -0.038 0.000 0.925 263 T HN 0.065 nan 8.240 nan 0.000 0.498 264 V N 0.900 120.801 119.914 -0.022 0.000 2.581 264 V HA 0.472 4.592 4.120 0.000 0.000 0.240 264 V C 2.599 178.700 176.094 0.011 0.000 1.054 264 V CA 0.992 63.289 62.300 -0.005 0.000 1.076 264 V CB -0.437 31.384 31.823 -0.003 0.000 0.748 264 V HN 0.590 nan 8.190 nan 0.000 0.474 265 A N -1.065 121.766 122.820 0.019 0.000 2.503 265 A HA 0.554 4.874 4.320 0.000 0.000 0.263 265 A C 1.764 179.414 177.584 0.111 0.000 1.258 265 A CA 0.929 53.011 52.037 0.075 0.000 0.936 265 A CB 0.054 19.114 19.000 0.100 0.000 1.070 265 A HN 0.970 nan 8.150 nan 0.000 0.522 266 G N -1.028 107.717 108.800 -0.091 0.000 2.507 266 G HA2 -0.280 3.680 3.960 0.000 0.000 0.240 266 G HA3 -0.280 3.680 3.960 0.000 0.000 0.240 266 G C 0.052 174.520 174.900 -0.719 0.000 1.119 266 G CA 0.638 45.435 45.100 -0.505 0.000 0.664 266 G HN 0.589 nan 8.290 nan 0.000 0.516 267 W N 0.992 122.286 121.300 -0.010 0.000 2.781 267 W HA 0.740 5.400 4.660 0.000 0.000 0.333 267 W C 0.269 176.785 176.519 -0.005 0.000 1.047 267 W CA -0.854 56.487 57.345 -0.006 0.000 1.236 267 W CB 1.735 31.192 29.460 -0.006 0.000 1.394 267 W HN 0.514 nan 8.180 nan 0.000 0.466 268 A N 2.745 125.659 122.820 0.155 0.000 2.271 268 A HA 0.405 4.725 4.320 0.000 0.000 0.288 268 A C 0.203 177.854 177.584 0.112 0.000 1.094 268 A CA -0.556 51.542 52.037 0.102 0.000 0.828 268 A CB 0.325 19.355 19.000 0.050 0.000 1.091 268 A HN 0.708 nan 8.150 nan 0.000 0.493 269 N N 0.897 119.641 118.700 0.073 0.000 2.454 269 N HA 0.227 4.967 4.740 0.000 0.000 0.260 269 N C -0.563 174.980 175.510 0.054 0.000 1.218 269 N CA 0.413 53.499 53.050 0.059 0.000 0.904 269 N CB 0.250 38.760 38.487 0.038 0.000 1.065 269 N HN 0.713 nan 8.380 nan 0.000 0.462 270 N N 0.278 119.008 118.700 0.049 0.000 2.929 270 N HA 0.154 4.894 4.740 0.000 0.000 0.245 270 N C -0.464 175.062 175.510 0.028 0.000 1.081 270 N CA -0.387 52.689 53.050 0.043 0.000 1.048 270 N CB 0.682 39.208 38.487 0.065 0.000 1.629 270 N HN 0.486 nan 8.380 nan 0.000 0.598 271 A N 1.855 124.686 122.820 0.018 0.000 2.067 271 A HA 0.089 4.409 4.320 0.000 0.000 0.217 271 A C 0.707 178.294 177.584 0.005 0.000 1.156 271 A CA 1.102 53.144 52.037 0.008 0.000 0.683 271 A CB -0.004 19.000 19.000 0.006 0.000 0.808 271 A HN 0.572 nan 8.150 nan 0.000 0.455 272 T N 1.332 115.894 114.554 0.013 0.000 3.377 272 T HA 0.288 4.638 4.350 0.000 0.000 0.270 272 T C -0.355 174.358 174.700 0.022 0.000 1.586 272 T CA -0.232 61.875 62.100 0.013 0.000 1.487 272 T CB 0.240 69.116 68.868 0.014 0.000 0.994 272 T HN 0.175 nan 8.240 nan 0.000 0.689 273 T N 2.315 116.880 114.554 0.018 0.000 2.856 273 T HA 0.627 4.977 4.350 0.000 0.000 0.292 273 T C 0.695 175.409 174.700 0.024 0.000 0.980 273 T CA -0.037 62.087 62.100 0.039 0.000 1.091 273 T CB 0.976 69.860 68.868 0.026 0.000 0.936 273 T HN 0.856 nan 8.240 nan 0.000 0.503 274 G N 1.300 110.134 108.800 0.057 0.000 2.525 274 G HA2 0.221 4.181 3.960 0.000 0.000 0.685 274 G HA3 0.221 4.181 3.960 0.000 0.000 0.685 274 G C -0.542 174.383 174.900 0.042 0.000 1.285 274 G CA -0.518 44.611 45.100 0.048 0.000 0.849 274 G HN 0.864 nan 8.290 nan 0.000 0.653 275 T N -0.512 114.068 114.554 0.044 0.000 2.841 275 T HA 0.818 5.168 4.350 0.000 0.000 0.283 275 T C 0.532 175.249 174.700 0.028 0.000 1.000 275 T CA 0.804 62.925 62.100 0.035 0.000 0.977 275 T CB 1.233 70.125 68.868 0.040 0.000 0.979 275 T HN 2.163 nan 8.240 nan 0.000 0.446 276 A N 3.786 126.619 122.820 0.021 0.000 2.404 276 A HA 0.596 4.916 4.320 0.000 0.000 0.273 276 A C 0.631 178.226 177.584 0.018 0.000 1.144 276 A CA -0.228 51.819 52.037 0.017 0.000 0.806 276 A CB -0.446 18.562 19.000 0.013 0.000 1.080 276 A HN 1.046 nan 8.150 nan 0.000 0.509 277 T N -0.217 114.348 114.554 0.018 0.000 2.886 277 T HA 0.663 5.013 4.350 0.000 0.000 0.292 277 T C -0.373 174.336 174.700 0.015 0.000 1.012 277 T CA -0.564 61.547 62.100 0.018 0.000 0.982 277 T CB 1.488 70.370 68.868 0.024 0.000 1.018 277 T HN 0.378 nan 8.240 nan 0.000 0.451 278 T N 3.372 117.935 114.554 0.014 0.000 2.771 278 T HA 0.701 5.051 4.350 0.000 0.000 0.281 278 T C 0.365 175.072 174.700 0.011 0.000 0.982 278 T CA -0.615 61.491 62.100 0.011 0.000 0.978 278 T CB 1.231 70.105 68.868 0.010 0.000 0.930 278 T HN 1.008 nan 8.240 nan 0.000 0.447 279 T N 0.099 114.659 114.554 0.010 0.000 2.926 279 T HA 0.758 5.108 4.350 0.000 0.000 0.289 279 T C -0.362 174.342 174.700 0.007 0.000 1.054 279 T CA -0.823 61.282 62.100 0.009 0.000 1.015 279 T CB 1.739 70.613 68.868 0.010 0.000 1.167 279 T HN 0.369 nan 8.240 nan 0.000 0.526 280 T N 0.492 115.051 114.554 0.007 0.000 2.863 280 T HA 0.771 5.121 4.350 0.000 0.000 0.285 280 T C 0.363 175.066 174.700 0.006 0.000 1.009 280 T CA 0.419 62.522 62.100 0.006 0.000 0.989 280 T CB 0.941 69.813 68.868 0.007 0.000 1.004 280 T HN 1.543 nan 8.240 nan 0.000 0.455 281 G N 1.322 110.124 108.800 0.004 0.000 2.660 281 G HA2 -0.127 3.833 3.960 0.000 0.000 0.247 281 G HA3 -0.127 3.833 3.960 0.000 0.000 0.247 281 G C 0.362 175.262 174.900 0.001 0.000 1.328 281 G CA -0.154 44.948 45.100 0.003 0.000 0.884 281 G HN 1.099 nan 8.290 nan 0.000 0.531 282 I N -2.025 118.545 120.570 -0.000 0.000 4.139 282 I HA 0.275 4.445 4.170 0.000 0.000 0.335 282 I C 1.820 177.936 176.117 -0.001 0.000 1.327 282 I CA 0.972 62.271 61.300 -0.003 0.000 1.112 282 I CB 0.186 38.183 38.000 -0.005 0.000 1.058 282 I HN 0.506 nan 8.210 nan 0.000 0.396 283 N N 2.621 121.322 118.700 0.001 0.000 2.289 283 N HA -0.233 4.507 4.740 0.000 0.000 0.184 283 N C 1.668 177.181 175.510 0.004 0.000 1.016 283 N CA 2.207 55.258 53.050 0.002 0.000 0.872 283 N CB -0.500 37.989 38.487 0.003 0.000 0.973 283 N HN 0.545 nan 8.380 nan 0.000 0.433 284 S N -0.596 115.108 115.700 0.006 0.000 2.524 284 S HA 0.211 4.681 4.470 0.000 0.000 0.216 284 S C 0.778 175.384 174.600 0.009 0.000 0.987 284 S CA -0.602 57.604 58.200 0.010 0.000 0.909 284 S CB -0.330 62.878 63.200 0.012 0.000 0.781 284 S HN 0.231 nan 8.310 nan 0.000 0.521 285 L N 1.206 122.431 121.223 0.004 0.000 2.421 285 L HA 0.612 4.952 4.340 0.000 0.000 0.263 285 L C 0.245 177.114 176.870 -0.002 0.000 1.122 285 L CA -0.391 54.449 54.840 0.000 0.000 0.804 285 L CB 1.314 43.369 42.059 -0.006 0.000 1.150 285 L HN 0.094 nan 8.230 nan 0.000 0.457 286 T N -0.334 114.217 114.554 -0.004 0.000 2.821 286 T HA 0.319 4.669 4.350 0.000 0.000 0.306 286 T C -0.177 174.516 174.700 -0.011 0.000 1.313 286 T CA -0.424 61.675 62.100 -0.001 0.000 1.012 286 T CB 2.021 70.896 68.868 0.011 0.000 1.298 286 T HN 0.440 nan 8.240 nan 0.000 0.502 287 V N 0.021 119.929 119.914 -0.009 0.000 3.006 287 V HA 0.398 4.518 4.120 0.000 0.000 0.357 287 V C 1.302 177.398 176.094 0.003 0.000 1.377 287 V CA 0.031 62.320 62.300 -0.018 0.000 1.198 287 V CB 0.095 31.902 31.823 -0.026 0.000 1.216 287 V HN 0.687 nan 8.190 nan 0.000 0.520 288 S N 1.795 117.506 115.700 0.019 0.000 2.474 288 S HA 0.041 4.511 4.470 0.000 0.000 0.235 288 S C 1.052 175.683 174.600 0.053 0.000 0.997 288 S CA 1.153 59.377 58.200 0.039 0.000 0.949 288 S CB -0.155 63.077 63.200 0.052 0.000 0.766 288 S HN 1.057 nan 8.310 nan 0.000 0.517 289 S N -1.007 114.723 115.700 0.051 0.000 2.671 289 S HA 0.555 5.025 4.470 0.000 0.000 0.277 289 S C 0.226 174.887 174.600 0.103 0.000 1.165 289 S CA -0.827 57.425 58.200 0.086 0.000 0.822 289 S CB 0.401 63.650 63.200 0.081 0.000 1.150 289 S HN 0.051 nan 8.310 nan 0.000 0.479 290 F N 1.632 121.581 119.950 -0.002 0.000 2.095 290 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 290 F C 2.484 178.280 175.800 -0.006 0.000 1.104 290 F CA 2.489 60.487 58.000 -0.004 0.000 1.232 290 F CB -0.703 38.293 39.000 -0.007 0.000 0.987 290 F HN 0.708 nan 8.300 nan 0.000 0.475 291 T N 0.173 114.845 114.554 0.197 0.000 2.777 291 T HA -0.180 4.170 4.350 0.000 0.000 0.266 291 T C 1.537 176.231 174.700 -0.010 0.000 1.040 291 T CA 1.776 63.935 62.100 0.099 0.000 1.141 291 T CB -0.514 68.415 68.868 0.100 0.000 0.868 291 T HN 0.289 nan 8.240 nan 0.000 0.444 292 N N 1.387 120.085 118.700 -0.003 0.000 2.104 292 N HA -0.046 4.694 4.740 0.000 0.000 0.190 292 N C 2.039 177.512 175.510 -0.061 0.000 1.024 292 N CA 1.263 54.302 53.050 -0.019 0.000 0.853 292 N CB -0.276 38.213 38.487 0.002 0.000 1.008 292 N HN 0.388 nan 8.380 nan 0.000 0.424 293 A N 0.621 123.374 122.820 -0.110 0.000 1.930 293 A HA -0.146 4.174 4.320 0.000 0.000 0.217 293 A C 2.054 179.525 177.584 -0.190 0.000 1.175 293 A CA 1.037 52.981 52.037 -0.155 0.000 0.627 293 A CB -0.305 18.574 19.000 -0.203 0.000 0.815 293 A HN 0.170 nan 8.150 nan 0.000 0.443 294 Q N -0.007 119.638 119.800 -0.257 0.000 2.061 294 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 294 Q C 2.183 178.121 176.000 -0.103 0.000 0.984 294 Q CA 2.012 57.692 55.803 -0.205 0.000 0.846 294 Q CB -0.527 28.091 28.738 -0.199 0.000 0.902 294 Q HN 0.863 nan 8.270 nan 0.000 0.421 295 Q N -0.357 119.399 119.800 -0.074 0.000 2.124 295 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 295 Q C 2.111 178.086 176.000 -0.041 0.000 0.977 295 Q CA 1.636 57.413 55.803 -0.042 0.000 0.850 295 Q CB -0.268 28.455 28.738 -0.024 0.000 0.901 295 Q HN 0.316 nan 8.270 nan 0.000 0.429 296 T N 1.535 116.059 114.554 -0.050 0.000 2.708 296 T HA -0.125 4.225 4.350 0.000 0.000 0.266 296 T C 1.916 176.588 174.700 -0.047 0.000 1.037 296 T CA 1.089 63.163 62.100 -0.044 0.000 1.146 296 T CB -0.256 68.584 68.868 -0.047 0.000 0.865 296 T HN 0.195 nan 8.240 nan 0.000 0.435 297 I N 1.620 122.151 120.570 -0.065 0.000 2.118 297 I HA -0.270 3.900 4.170 0.000 0.000 0.241 297 I C 3.040 179.132 176.117 -0.040 0.000 1.070 297 I CA 1.915 63.180 61.300 -0.058 0.000 1.327 297 I CB -0.884 37.070 38.000 -0.077 0.000 1.034 297 I HN 0.431 nan 8.210 nan 0.000 0.405 298 T N -1.150 113.381 114.554 -0.038 0.000 2.708 298 T HA -0.303 4.047 4.350 0.000 0.000 0.266 298 T C 1.834 176.522 174.700 -0.019 0.000 1.037 298 T CA 1.820 63.906 62.100 -0.025 0.000 1.146 298 T CB -0.421 68.435 68.868 -0.020 0.000 0.865 298 T HN 0.294 nan 8.240 nan 0.000 0.435 299 Q N 0.719 120.507 119.800 -0.019 0.000 2.050 299 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 299 Q C 2.143 178.135 176.000 -0.013 0.000 0.980 299 Q CA 1.696 57.491 55.803 -0.013 0.000 0.840 299 Q CB -0.729 28.002 28.738 -0.012 0.000 0.898 299 Q HN 0.637 nan 8.270 nan 0.000 0.424 300 I N 1.063 121.623 120.570 -0.017 0.000 2.208 300 I HA -0.275 3.895 4.170 0.000 0.000 0.245 300 I C 1.660 177.770 176.117 -0.013 0.000 1.097 300 I CA 1.562 62.853 61.300 -0.015 0.000 1.363 300 I CB -0.374 37.615 38.000 -0.019 0.000 1.051 300 I HN 0.240 nan 8.210 nan 0.000 0.413 301 D N 0.205 120.596 120.400 -0.015 0.000 2.144 301 D HA -0.165 4.475 4.640 0.000 0.000 0.199 301 D C 1.963 178.259 176.300 -0.008 0.000 0.984 301 D CA 1.225 55.218 54.000 -0.012 0.000 0.834 301 D CB -0.468 40.325 40.800 -0.013 0.000 0.955 301 D HN 0.481 nan 8.370 nan 0.000 0.465 302 N N 0.145 118.840 118.700 -0.007 0.000 2.142 302 N HA -0.094 4.646 4.740 0.000 0.000 0.186 302 N C 1.814 177.323 175.510 -0.002 0.000 1.023 302 N CA 0.932 53.980 53.050 -0.004 0.000 0.852 302 N CB 0.050 38.535 38.487 -0.003 0.000 0.998 302 N HN 0.067 nan 8.380 nan 0.000 0.424 303 A N 1.371 124.189 122.820 -0.003 0.000 1.902 303 A HA -0.096 4.224 4.320 0.000 0.000 0.217 303 A C 2.138 179.721 177.584 -0.002 0.000 1.181 303 A CA 1.019 53.055 52.037 -0.002 0.000 0.623 303 A CB -0.739 18.259 19.000 -0.003 0.000 0.818 303 A HN 0.176 nan 8.150 nan 0.000 0.443 304 L N -0.144 121.077 121.223 -0.004 0.000 2.079 304 L HA -0.256 4.084 4.340 0.000 0.000 0.210 304 L C 2.678 179.547 176.870 -0.002 0.000 1.081 304 L CA 2.069 56.906 54.840 -0.004 0.000 0.752 304 L CB -0.479 41.576 42.059 -0.006 0.000 0.896 304 L HN 0.658 nan 8.230 nan 0.000 0.433 305 K N -0.475 119.924 120.400 -0.002 0.000 2.097 305 K HA -0.172 4.148 4.320 0.000 0.000 0.205 305 K C 1.497 178.098 176.600 0.002 0.000 1.050 305 K CA 1.659 57.946 56.287 -0.000 0.000 0.938 305 K CB -0.247 32.253 32.500 -0.000 0.000 0.718 305 K HN 0.085 nan 8.250 nan 0.000 0.442 306 D N 1.261 121.662 120.400 0.003 0.000 2.123 306 D HA -0.140 4.500 4.640 0.000 0.000 0.196 306 D C 1.970 178.274 176.300 0.006 0.000 0.992 306 D CA 1.328 55.331 54.000 0.005 0.000 0.833 306 D CB -0.120 40.683 40.800 0.006 0.000 0.954 306 D HN 0.309 nan 8.370 nan 0.000 0.455 307 I N 0.675 121.247 120.570 0.003 0.000 2.353 307 I HA -0.207 3.963 4.170 0.000 0.000 0.248 307 I C 1.903 178.021 176.117 0.001 0.000 1.119 307 I CA 0.529 61.830 61.300 0.002 0.000 1.417 307 I CB -0.104 37.895 38.000 -0.001 0.000 1.078 307 I HN -0.063 nan 8.210 nan 0.000 0.421 308 N N 0.615 119.315 118.700 0.000 0.000 2.043 308 N HA -0.161 4.579 4.740 0.000 0.000 0.193 308 N C 1.836 177.347 175.510 0.002 0.000 1.037 308 N CA 2.000 55.050 53.050 -0.000 0.000 0.851 308 N CB -0.766 37.720 38.487 -0.001 0.000 1.027 308 N HN 0.261 nan 8.380 nan 0.000 0.422 309 T N 0.945 115.501 114.554 0.004 0.000 2.720 309 T HA -0.090 4.260 4.350 0.000 0.000 0.268 309 T C 1.937 176.643 174.700 0.010 0.000 1.037 309 T CA 1.463 63.567 62.100 0.007 0.000 1.144 309 T CB -0.421 68.452 68.868 0.009 0.000 0.864 309 T HN 0.363 nan 8.240 nan 0.000 0.444 310 A N 1.750 124.576 122.820 0.011 0.000 1.933 310 A HA -0.097 4.223 4.320 0.000 0.000 0.218 310 A C 2.396 179.984 177.584 0.007 0.000 1.175 310 A CA 1.152 53.197 52.037 0.014 0.000 0.628 310 A CB -0.411 18.599 19.000 0.016 0.000 0.814 310 A HN 0.363 nan 8.150 nan 0.000 0.444 311 R N -0.745 119.755 120.500 0.000 0.000 2.148 311 R HA 0.015 4.355 4.340 0.000 0.000 0.223 311 R C 2.326 178.622 176.300 -0.006 0.000 1.088 311 R CA 1.025 57.121 56.100 -0.007 0.000 0.985 311 R CB -0.328 29.966 30.300 -0.009 0.000 0.880 311 R HN 0.522 nan 8.270 nan 0.000 0.451 312 A N 1.247 124.067 122.820 0.000 0.000 1.930 312 A HA -0.109 4.211 4.320 0.000 0.000 0.215 312 A C 1.415 179.003 177.584 0.007 0.000 1.176 312 A CA 1.177 53.216 52.037 0.002 0.000 0.632 312 A CB -0.101 18.901 19.000 0.004 0.000 0.819 312 A HN 0.083 nan 8.150 nan 0.000 0.445 313 D N 0.313 120.720 120.400 0.011 0.000 2.117 313 D HA -0.113 4.527 4.640 0.000 0.000 0.197 313 D C 1.827 178.137 176.300 0.017 0.000 0.987 313 D CA 1.054 55.065 54.000 0.020 0.000 0.829 313 D CB -0.299 40.517 40.800 0.026 0.000 0.961 313 D HN 0.430 nan 8.370 nan 0.000 0.460 314 L N 0.216 121.440 121.223 0.003 0.000 2.217 314 L HA 0.019 4.359 4.340 0.000 0.000 0.211 314 L C 2.480 179.332 176.870 -0.030 0.000 1.107 314 L CA 1.039 55.866 54.840 -0.021 0.000 0.783 314 L CB -0.456 41.581 42.059 -0.037 0.000 0.919 314 L HN 0.073 nan 8.230 nan 0.000 0.442 315 G N -0.327 108.462 108.800 -0.017 0.000 2.418 315 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 315 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 315 G C 1.778 176.679 174.900 0.002 0.000 1.158 315 G CA 0.769 45.861 45.100 -0.014 0.000 0.771 315 G HN 0.445 nan 8.290 nan 0.000 0.545 316 A N 0.049 122.878 122.820 0.014 0.000 1.902 316 A HA 0.104 4.424 4.320 0.000 0.000 0.217 316 A C 2.596 180.215 177.584 0.058 0.000 1.181 316 A CA 1.676 53.732 52.037 0.031 0.000 0.623 316 A CB -0.703 18.315 19.000 0.031 0.000 0.818 316 A HN 0.241 nan 8.150 nan 0.000 0.443 317 V N 0.143 120.092 119.914 0.059 0.000 2.255 317 V HA -0.369 3.751 4.120 0.000 0.000 0.247 317 V C 2.702 178.873 176.094 0.128 0.000 1.051 317 V CA 2.506 64.872 62.300 0.110 0.000 1.018 317 V CB -0.828 31.013 31.823 0.030 0.000 0.641 317 V HN 0.686 nan 8.190 nan 0.000 0.445 318 Q N -0.458 119.346 119.800 0.008 0.000 2.135 318 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 318 Q C 2.060 178.101 176.000 0.067 0.000 0.981 318 Q CA 1.965 57.769 55.803 0.001 0.000 0.856 318 Q CB -0.358 28.350 28.738 -0.051 0.000 0.902 318 Q HN 0.752 nan 8.270 nan 0.000 0.425 319 N N 0.443 119.177 118.700 0.056 0.000 2.025 319 N HA -0.206 4.534 4.740 0.000 0.000 0.194 319 N C 1.850 177.400 175.510 0.067 0.000 1.044 319 N CA 0.930 54.011 53.050 0.050 0.000 0.851 319 N CB -0.142 38.365 38.487 0.034 0.000 1.036 319 N HN 0.117 nan 8.380 nan 0.000 0.422 320 R N 0.117 120.674 120.500 0.096 0.000 2.091 320 R HA -0.119 4.221 4.340 0.000 0.000 0.238 320 R C 1.783 178.102 176.300 0.032 0.000 1.136 320 R CA 1.361 57.500 56.100 0.064 0.000 0.959 320 R CB -0.171 30.181 30.300 0.087 0.000 0.856 320 R HN 0.179 nan 8.270 nan 0.000 0.437 321 F N -0.115 119.806 119.950 -0.048 0.000 2.163 321 F HA -0.117 4.410 4.527 0.000 0.000 0.297 321 F C 2.526 178.285 175.800 -0.069 0.000 1.094 321 F CA 1.582 59.535 58.000 -0.078 0.000 1.290 321 F CB -0.620 38.305 39.000 -0.125 0.000 1.017 321 F HN -0.002 nan 8.300 nan 0.000 0.483 322 T N -0.387 114.234 114.554 0.111 0.000 2.684 322 T HA -0.224 4.126 4.350 0.000 0.000 0.267 322 T C 2.264 176.970 174.700 0.009 0.000 1.036 322 T CA 1.939 64.065 62.100 0.043 0.000 1.148 322 T CB -0.631 68.255 68.868 0.030 0.000 0.863 322 T HN 0.375 nan 8.240 nan 0.000 0.436 323 S N 1.193 116.894 115.700 0.000 0.000 2.382 323 S HA -0.140 4.330 4.470 0.000 0.000 0.228 323 S C 2.185 176.761 174.600 -0.040 0.000 1.027 323 S CA 1.559 59.748 58.200 -0.018 0.000 0.991 323 S CB -1.122 62.068 63.200 -0.017 0.000 0.823 323 S HN 0.468 nan 8.310 nan 0.000 0.469 324 T N 2.245 116.754 114.554 -0.075 0.000 2.788 324 T HA 0.001 4.351 4.350 0.000 0.000 0.268 324 T C 1.878 176.533 174.700 -0.074 0.000 1.044 324 T CA 1.213 63.249 62.100 -0.107 0.000 1.139 324 T CB -0.562 68.174 68.868 -0.220 0.000 0.867 324 T HN 0.264 nan 8.240 nan 0.000 0.454 325 V N 1.554 121.438 119.914 -0.050 0.000 2.343 325 V HA -0.180 3.940 4.120 0.000 0.000 0.247 325 V C 2.826 178.909 176.094 -0.018 0.000 1.051 325 V CA 1.742 64.027 62.300 -0.024 0.000 1.036 325 V CB -1.083 30.739 31.823 -0.001 0.000 0.654 325 V HN 0.537 nan 8.190 nan 0.000 0.451 326 A N 0.048 122.858 122.820 -0.017 0.000 1.873 326 A HA -0.238 4.082 4.320 0.000 0.000 0.215 326 A C 2.025 179.599 177.584 -0.017 0.000 1.186 326 A CA 2.074 54.102 52.037 -0.014 0.000 0.616 326 A CB -0.818 18.175 19.000 -0.011 0.000 0.823 326 A HN 0.673 nan 8.150 nan 0.000 0.442 327 N N -0.778 117.907 118.700 -0.025 0.000 2.289 327 N HA -0.048 4.692 4.740 0.000 0.000 0.184 327 N C 0.234 175.731 175.510 -0.022 0.000 1.016 327 N CA -0.054 52.981 53.050 -0.025 0.000 0.872 327 N CB -0.145 38.322 38.487 -0.034 0.000 0.973 327 N HN 0.248 nan 8.380 nan 0.000 0.433 328 L N 0.000 121.209 121.223 -0.024 0.000 2.949 328 L HA 0.000 4.340 4.340 0.000 0.000 0.249 328 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 328 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502