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 3ab0_1_D DATA FIRST_RESID 80 DATA SEQUENCE GLGLPAGLYA FNSGGISLDL GINDPVPFNT VGSKFGTAIS QLDADTFVIS DATA SEQUENCE ETGFYKITVI ANTATASVLG GLTIQVNGVP VPGTGSSLIS LGAPIVIQAI DATA SEQUENCE TQITTTPSLV EVIVTGLGLS LALGTSASII IEKVAL 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 80 G C 0.000 174.889 174.900 -0.019 0.000 0.946 80 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 81 L N -0.447 120.764 121.223 -0.019 0.000 2.877 81 L HA 0.558 4.898 4.340 -0.001 0.000 0.275 81 L C 1.118 177.973 176.870 -0.026 0.000 1.027 81 L CA 0.801 55.630 54.840 -0.020 0.000 1.135 81 L CB 1.065 43.117 42.059 -0.011 0.000 2.080 81 L HN 1.772 nan 8.230 nan 0.000 0.560 82 G N 0.720 109.508 108.800 -0.019 0.000 2.422 82 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.607 82 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.607 82 G C -1.168 173.742 174.900 0.018 0.000 1.270 82 G CA -0.836 44.252 45.100 -0.019 0.000 0.992 82 G HN -0.022 nan 8.290 nan 0.000 0.499 83 L N 1.480 122.739 121.223 0.060 0.000 2.334 83 L HA 0.416 4.756 4.340 -0.001 0.000 0.277 83 L C -0.589 176.428 176.870 0.246 0.000 1.075 83 L CA -1.630 53.297 54.840 0.146 0.000 0.804 83 L CB 1.575 43.768 42.059 0.223 0.000 1.174 83 L HN 0.560 nan 8.230 nan 0.000 0.438 84 P HA 0.029 nan 4.420 nan 0.000 0.222 84 P C -0.045 177.386 177.300 0.219 0.000 1.153 84 P CA 0.598 63.799 63.100 0.168 0.000 0.798 84 P CB 0.582 32.324 31.700 0.071 0.000 0.796 85 A N -0.787 122.100 122.820 0.111 0.000 2.547 85 A HA 0.691 5.010 4.320 -0.001 0.000 0.297 85 A C -0.691 176.559 177.584 -0.557 0.000 1.056 85 A CA -0.107 51.798 52.037 -0.219 0.000 0.688 85 A CB 1.700 20.659 19.000 -0.068 0.000 1.282 85 A HN 0.194 nan 8.150 nan 0.000 0.400 86 G N -0.163 107.885 108.800 -1.254 0.000 2.732 86 G HA2 0.637 4.596 3.960 -0.001 0.000 0.296 86 G HA3 0.637 4.596 3.960 -0.001 0.000 0.296 86 G C -2.025 172.512 174.900 -0.605 0.000 1.448 86 G CA -0.397 44.166 45.100 -0.894 0.000 0.911 86 G HN 1.291 nan 8.290 nan 0.000 0.528 87 L N 1.348 122.433 121.223 -0.229 0.000 2.464 87 L HA 0.751 5.090 4.340 -0.001 0.000 0.266 87 L C -1.847 175.023 176.870 0.001 0.000 0.965 87 L CA -1.156 53.628 54.840 -0.092 0.000 0.833 87 L CB 2.343 44.349 42.059 -0.088 0.000 1.296 87 L HN 0.694 nan 8.230 nan 0.000 0.405 88 Y N 4.987 125.261 120.300 -0.043 0.000 2.350 88 Y HA 0.846 5.395 4.550 -0.001 0.000 0.338 88 Y C -0.941 174.978 175.900 0.031 0.000 0.961 88 Y CA -0.552 57.538 58.100 -0.017 0.000 1.100 88 Y CB 1.640 40.138 38.460 0.063 0.000 1.179 88 Y HN 0.664 nan 8.280 nan 0.000 0.454 89 A N 6.176 128.702 122.820 -0.489 0.000 2.469 89 A HA 0.896 5.216 4.320 -0.001 0.000 0.299 89 A C -1.769 175.659 177.584 -0.259 0.000 1.098 89 A CA -0.558 51.213 52.037 -0.444 0.000 0.737 89 A CB 1.164 20.112 19.000 -0.087 0.000 1.312 89 A HN 0.992 nan 8.150 nan 0.000 0.414 90 F N -0.508 119.374 119.950 -0.114 0.000 2.715 90 F HA 0.659 5.186 4.527 -0.000 0.000 0.318 90 F C -0.808 175.104 175.800 0.187 0.000 1.141 90 F CA -1.063 57.009 58.000 0.119 0.000 0.950 90 F CB 1.524 40.531 39.000 0.012 0.000 1.374 90 F HN 0.569 nan 8.300 nan 0.000 0.477 91 N N 0.305 119.240 118.700 0.392 0.000 2.362 91 N HA 0.435 5.175 4.740 -0.001 0.000 0.298 91 N C -1.617 174.022 175.510 0.216 0.000 1.048 91 N CA -0.242 52.904 53.050 0.158 0.000 0.858 91 N CB 1.889 40.369 38.487 -0.012 0.000 1.218 91 N HN 0.700 nan 8.380 nan 0.000 0.488 92 S N 1.876 117.651 115.700 0.125 0.000 2.512 92 S HA 0.330 4.799 4.470 -0.001 0.000 0.161 92 S C -0.170 174.459 174.600 0.048 0.000 1.383 92 S CA -0.617 57.654 58.200 0.118 0.000 1.248 92 S CB -0.256 63.061 63.200 0.194 0.000 1.488 92 S HN 0.724 nan 8.310 nan 0.000 0.382 93 G N 0.335 109.145 108.800 0.016 0.000 2.507 93 G HA2 0.514 4.473 3.960 -0.001 0.000 0.271 93 G HA3 0.514 4.473 3.960 -0.001 0.000 0.271 93 G C 0.917 175.816 174.900 -0.002 0.000 1.189 93 G CA -0.048 45.048 45.100 -0.007 0.000 0.859 93 G HN 0.535 nan 8.290 nan 0.000 0.542 94 G N 0.657 109.452 108.800 -0.008 0.000 2.658 94 G HA2 0.171 4.131 3.960 -0.001 0.000 0.217 94 G HA3 0.171 4.131 3.960 -0.001 0.000 0.217 94 G C 1.048 175.944 174.900 -0.008 0.000 1.319 94 G CA 0.581 45.678 45.100 -0.005 0.000 0.885 94 G HN 0.997 nan 8.290 nan 0.000 0.553 95 I N -0.419 120.144 120.570 -0.013 0.000 3.112 95 I HA 0.349 4.518 4.170 -0.001 0.000 0.284 95 I C 0.875 176.983 176.117 -0.015 0.000 1.227 95 I CA -0.503 60.789 61.300 -0.013 0.000 1.369 95 I CB 0.304 38.295 38.000 -0.015 0.000 1.376 95 I HN 0.178 nan 8.210 nan 0.000 0.608 96 S N 2.003 117.694 115.700 -0.014 0.000 2.643 96 S HA -0.053 4.417 4.470 -0.001 0.000 0.310 96 S C 0.332 174.921 174.600 -0.019 0.000 1.253 96 S CA -0.244 57.948 58.200 -0.014 0.000 1.047 96 S CB -0.048 63.145 63.200 -0.012 0.000 0.767 96 S HN 0.532 nan 8.310 nan 0.000 0.498 97 L N 4.029 125.241 121.223 -0.018 0.000 2.848 97 L HA 0.410 4.750 4.340 -0.001 0.000 0.240 97 L C -0.599 176.257 176.870 -0.023 0.000 1.232 97 L CA 0.306 55.131 54.840 -0.025 0.000 1.031 97 L CB -0.089 41.957 42.059 -0.022 0.000 1.338 97 L HN 0.535 nan 8.230 nan 0.000 0.509 98 D N 0.296 120.684 120.400 -0.019 0.000 2.500 98 D HA 0.302 4.941 4.640 -0.001 0.000 0.219 98 D C -0.226 176.063 176.300 -0.018 0.000 1.137 98 D CA 0.026 54.016 54.000 -0.016 0.000 0.946 98 D CB 0.522 41.316 40.800 -0.011 0.000 1.022 98 D HN 0.090 nan 8.370 nan 0.000 0.518 99 L N 1.172 122.383 121.223 -0.021 0.000 2.417 99 L HA 0.485 4.825 4.340 -0.001 0.000 0.268 99 L C 1.485 178.347 176.870 -0.015 0.000 1.158 99 L CA -0.458 54.369 54.840 -0.022 0.000 0.819 99 L CB 0.883 42.924 42.059 -0.029 0.000 1.112 99 L HN 0.304 nan 8.230 nan 0.000 0.458 100 G N 1.799 110.591 108.800 -0.013 0.000 2.537 100 G HA2 0.541 4.500 3.960 -0.001 0.000 0.297 100 G HA3 0.541 4.500 3.960 -0.001 0.000 0.297 100 G C -0.187 174.710 174.900 -0.006 0.000 1.310 100 G CA -0.905 44.190 45.100 -0.009 0.000 1.027 100 G HN 0.473 nan 8.290 nan 0.000 0.505 101 I N 0.540 121.108 120.570 -0.003 0.000 2.692 101 I HA 0.006 4.176 4.170 -0.001 0.000 0.284 101 I C 0.600 176.717 176.117 -0.000 0.000 1.159 101 I CA -0.087 61.212 61.300 -0.000 0.000 1.423 101 I CB 0.565 38.566 38.000 0.001 0.000 1.380 101 I HN 0.499 nan 8.210 nan 0.000 0.580 102 N N 1.932 120.634 118.700 0.003 0.000 2.900 102 N HA -0.183 4.557 4.740 -0.001 0.000 0.240 102 N C -0.270 175.243 175.510 0.004 0.000 0.953 102 N CA 0.972 54.025 53.050 0.005 0.000 0.950 102 N CB -1.303 37.186 38.487 0.004 0.000 1.102 102 N HN 0.635 nan 8.380 nan 0.000 0.593 103 D N 1.184 121.583 120.400 -0.001 0.000 2.350 103 D HA 0.188 4.828 4.640 -0.001 0.000 0.249 103 D C -2.010 174.287 176.300 -0.004 0.000 1.119 103 D CA -0.806 53.190 54.000 -0.007 0.000 0.886 103 D CB 0.814 41.605 40.800 -0.015 0.000 1.195 103 D HN 0.144 nan 8.370 nan 0.000 0.437 104 P HA 0.044 nan 4.420 nan 0.000 0.275 104 P C -0.320 176.958 177.300 -0.036 0.000 1.227 104 P CA -0.427 62.678 63.100 0.009 0.000 0.781 104 P CB 0.847 32.559 31.700 0.020 0.000 0.906 105 V N 5.671 125.552 119.914 -0.055 0.000 2.405 105 V HA 0.144 4.263 4.120 -0.001 0.000 0.264 105 V C -1.621 174.234 176.094 -0.399 0.000 1.048 105 V CA -1.372 60.789 62.300 -0.231 0.000 0.966 105 V CB 0.281 31.933 31.823 -0.285 0.000 1.015 105 V HN 0.579 nan 8.190 nan 0.000 0.477 106 P HA 0.266 nan 4.420 nan 0.000 0.276 106 P C -0.927 176.106 177.300 -0.445 0.000 1.230 106 P CA -0.157 62.785 63.100 -0.262 0.000 0.776 106 P CB 0.482 32.090 31.700 -0.154 0.000 0.888 107 F N 2.578 122.554 119.950 0.043 0.000 2.449 107 F HA 0.188 4.714 4.527 -0.001 0.000 0.344 107 F C 1.578 177.335 175.800 -0.071 0.000 1.180 107 F CA -0.645 57.386 58.000 0.051 0.000 1.209 107 F CB 0.139 39.290 39.000 0.252 0.000 1.440 107 F HN 0.197 nan 8.300 nan 0.000 0.526 108 N N -0.792 117.898 118.700 -0.017 0.000 2.309 108 N HA -0.097 4.643 4.740 -0.001 0.000 0.182 108 N C 0.187 175.591 175.510 -0.177 0.000 1.018 108 N CA 0.747 53.742 53.050 -0.093 0.000 0.876 108 N CB -0.496 37.941 38.487 -0.083 0.000 0.972 108 N HN 0.211 nan 8.380 nan 0.000 0.434 109 T N 1.267 115.612 114.554 -0.348 0.000 2.770 109 T HA 0.479 4.828 4.350 -0.001 0.000 0.283 109 T C -0.369 173.906 174.700 -0.708 0.000 0.988 109 T CA -0.806 60.941 62.100 -0.589 0.000 0.957 109 T CB 2.200 70.534 68.868 -0.891 0.000 0.930 109 T HN -0.113 nan 8.240 nan 0.000 0.443 110 V N 3.174 122.863 119.914 -0.375 0.000 2.498 110 V HA 0.464 4.584 4.120 -0.001 0.000 0.279 110 V C 1.400 177.383 176.094 -0.186 0.000 1.048 110 V CA -0.107 62.046 62.300 -0.245 0.000 0.967 110 V CB 1.195 32.971 31.823 -0.079 0.000 0.988 110 V HN 1.107 nan 8.190 nan 0.000 0.473 111 G N 2.710 111.433 108.800 -0.128 0.000 2.490 111 G HA2 0.204 4.164 3.960 -0.001 0.000 0.211 111 G HA3 0.204 4.164 3.960 -0.001 0.000 0.211 111 G C 0.515 175.602 174.900 0.311 0.000 1.159 111 G CA 0.768 46.008 45.100 0.233 0.000 0.819 111 G HN 0.705 nan 8.290 nan 0.000 0.539 112 S N -1.153 114.729 115.700 0.304 0.000 2.537 112 S HA 0.605 5.075 4.470 -0.001 0.000 0.270 112 S C -1.944 172.776 174.600 0.201 0.000 1.142 112 S CA -0.700 57.661 58.200 0.268 0.000 0.870 112 S CB 1.977 65.373 63.200 0.327 0.000 1.112 112 S HN 0.292 nan 8.310 nan 0.000 0.466 113 K N 3.071 123.578 120.400 0.179 0.000 2.581 113 K HA 0.670 4.989 4.320 -0.001 0.000 0.249 113 K C -1.640 175.071 176.600 0.186 0.000 0.966 113 K CA -0.612 55.738 56.287 0.104 0.000 0.811 113 K CB 0.667 33.203 32.500 0.062 0.000 1.223 113 K HN 0.542 nan 8.250 nan 0.000 0.438 114 F N 1.654 121.640 119.950 0.060 0.000 2.588 114 F HA 0.886 5.413 4.527 -0.001 0.000 0.310 114 F C 0.282 176.111 175.800 0.048 0.000 1.082 114 F CA -0.181 57.848 58.000 0.047 0.000 0.929 114 F CB 1.557 40.581 39.000 0.040 0.000 1.254 114 F HN 0.836 nan 8.300 nan 0.000 0.455 115 G N 1.860 110.770 108.800 0.182 0.000 2.728 115 G HA2 0.171 4.131 3.960 -0.001 0.000 0.294 115 G HA3 0.171 4.131 3.960 -0.001 0.000 0.294 115 G C 0.192 175.108 174.900 0.027 0.000 1.342 115 G CA 0.194 45.345 45.100 0.085 0.000 0.866 115 G HN 1.877 nan 8.290 nan 0.000 0.534 116 T N -3.662 110.909 114.554 0.029 0.000 2.954 116 T HA 0.610 4.959 4.350 -0.001 0.000 0.252 116 T C 2.462 177.178 174.700 0.026 0.000 0.983 116 T CA 1.666 63.782 62.100 0.026 0.000 0.941 116 T CB 0.101 68.989 68.868 0.035 0.000 1.141 116 T HN 2.082 nan 8.240 nan 0.000 0.500 117 A N 2.191 125.038 122.820 0.046 0.000 1.851 117 A HA 0.271 4.590 4.320 -0.001 0.000 0.216 117 A C 1.015 178.626 177.584 0.045 0.000 1.195 117 A CA 0.817 52.904 52.037 0.084 0.000 0.622 117 A CB -0.855 18.263 19.000 0.197 0.000 0.831 117 A HN 0.631 nan 8.150 nan 0.000 0.444 118 I N 1.001 121.593 120.570 0.036 0.000 2.342 118 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 118 I C -0.220 175.895 176.117 -0.004 0.000 1.010 118 I CA 0.049 61.346 61.300 -0.005 0.000 1.308 118 I CB 1.345 39.333 38.000 -0.019 0.000 1.400 118 I HN 0.321 nan 8.210 nan 0.000 0.488 119 S N 4.659 120.373 115.700 0.023 0.000 2.537 119 S HA 0.401 4.870 4.470 -0.001 0.000 0.270 119 S C -1.009 173.620 174.600 0.048 0.000 1.142 119 S CA -1.039 57.178 58.200 0.028 0.000 0.870 119 S CB 1.766 64.969 63.200 0.004 0.000 1.112 119 S HN 0.623 nan 8.310 nan 0.000 0.466 120 Q N 0.825 120.641 119.800 0.026 0.000 2.259 120 Q HA 0.476 4.816 4.340 -0.001 0.000 0.249 120 Q C -0.159 175.760 176.000 -0.134 0.000 0.914 120 Q CA -0.599 55.155 55.803 -0.081 0.000 0.904 120 Q CB 1.419 30.087 28.738 -0.116 0.000 1.213 120 Q HN 0.789 nan 8.270 nan 0.000 0.428 121 L N 3.436 124.535 121.223 -0.208 0.000 2.327 121 L HA 0.146 4.485 4.340 -0.001 0.000 0.192 121 L C 0.120 176.881 176.870 -0.182 0.000 1.158 121 L CA 1.256 56.001 54.840 -0.159 0.000 0.813 121 L CB 0.195 42.174 42.059 -0.133 0.000 1.021 121 L HN 0.858 nan 8.230 nan 0.000 0.481 122 D N -2.046 118.209 120.400 -0.240 0.000 2.758 122 D HA 0.340 4.979 4.640 -0.001 0.000 0.262 122 D C 0.761 176.874 176.300 -0.313 0.000 1.113 122 D CA 0.025 53.895 54.000 -0.217 0.000 1.114 122 D CB 0.455 41.167 40.800 -0.146 0.000 1.363 122 D HN 0.098 nan 8.370 nan 0.000 0.617 123 A N -0.756 121.938 122.820 -0.211 0.000 2.015 123 A HA -0.059 4.261 4.320 -0.001 0.000 0.219 123 A C 1.043 178.545 177.584 -0.137 0.000 1.163 123 A CA 1.667 53.600 52.037 -0.173 0.000 0.646 123 A CB -0.711 18.228 19.000 -0.101 0.000 0.806 123 A HN 0.544 nan 8.150 nan 0.000 0.448 124 D N -1.524 118.795 120.400 -0.135 0.000 2.367 124 D HA 0.145 4.785 4.640 -0.001 0.000 0.207 124 D C -0.099 176.183 176.300 -0.029 0.000 1.034 124 D CA 0.714 54.690 54.000 -0.040 0.000 0.861 124 D CB 0.498 41.273 40.800 -0.042 0.000 0.943 124 D HN 0.241 nan 8.370 nan 0.000 0.515 125 T N -0.018 114.417 114.554 -0.198 0.000 2.886 125 T HA 0.511 4.861 4.350 -0.001 0.000 0.292 125 T C -0.957 173.511 174.700 -0.388 0.000 1.012 125 T CA -0.622 61.389 62.100 -0.149 0.000 0.982 125 T CB 1.410 70.218 68.868 -0.100 0.000 1.018 125 T HN -0.192 nan 8.240 nan 0.000 0.451 126 F N 1.125 121.059 119.950 -0.026 0.000 2.522 126 F HA 0.713 5.240 4.527 -0.000 0.000 0.324 126 F C -0.114 175.640 175.800 -0.077 0.000 1.077 126 F CA -0.993 56.971 58.000 -0.060 0.000 0.944 126 F CB 1.746 40.694 39.000 -0.085 0.000 1.175 126 F HN 0.195 nan 8.300 nan 0.000 0.468 127 V N 3.973 123.941 119.914 0.090 0.000 2.555 127 V HA 0.501 4.621 4.120 -0.001 0.000 0.302 127 V C -0.358 175.712 176.094 -0.040 0.000 1.038 127 V CA -0.778 61.522 62.300 -0.000 0.000 0.887 127 V CB 2.073 33.882 31.823 -0.022 0.000 0.991 127 V HN 0.533 nan 8.190 nan 0.000 0.434 128 I N 3.400 123.909 120.570 -0.103 0.000 2.447 128 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 128 I C 0.718 176.768 176.117 -0.112 0.000 1.023 128 I CA -0.120 61.074 61.300 -0.177 0.000 1.083 128 I CB 2.321 40.059 38.000 -0.436 0.000 1.245 128 I HN 0.735 nan 8.210 nan 0.000 0.434 129 S N 2.832 118.503 115.700 -0.049 0.000 2.539 129 S HA 0.330 4.800 4.470 -0.001 0.000 0.221 129 S C 0.322 174.932 174.600 0.017 0.000 0.987 129 S CA -0.364 57.827 58.200 -0.015 0.000 0.929 129 S CB 0.086 63.284 63.200 -0.003 0.000 0.832 129 S HN 0.620 nan 8.310 nan 0.000 0.492 130 E N 2.047 122.283 120.200 0.061 0.000 2.227 130 E HA 0.448 4.797 4.350 -0.001 0.000 0.268 130 E C -0.484 176.216 176.600 0.167 0.000 0.907 130 E CA -0.759 55.710 56.400 0.115 0.000 0.786 130 E CB 1.843 31.636 29.700 0.154 0.000 1.191 130 E HN 0.397 nan 8.360 nan 0.000 0.411 131 T N -0.779 113.845 114.554 0.116 0.000 2.788 131 T HA 0.697 5.047 4.350 -0.001 0.000 0.287 131 T C 0.711 175.507 174.700 0.159 0.000 1.007 131 T CA 0.085 62.250 62.100 0.108 0.000 1.005 131 T CB 1.176 70.058 68.868 0.025 0.000 1.012 131 T HN 0.783 nan 8.240 nan 0.000 0.530 132 G N 0.060 108.899 108.800 0.066 0.000 2.270 132 G HA2 0.252 4.211 3.960 -0.001 0.000 0.268 132 G HA3 0.252 4.211 3.960 -0.001 0.000 0.268 132 G C -1.603 173.172 174.900 -0.208 0.000 1.312 132 G CA -1.087 43.971 45.100 -0.069 0.000 1.050 132 G HN 0.708 nan 8.290 nan 0.000 0.474 133 F N 0.421 120.309 119.950 -0.104 0.000 2.436 133 F HA 0.770 5.297 4.527 -0.000 0.000 0.340 133 F C -0.362 175.304 175.800 -0.223 0.000 1.113 133 F CA -0.429 57.546 58.000 -0.042 0.000 1.022 133 F CB 1.950 40.923 39.000 -0.046 0.000 1.128 133 F HN 0.393 nan 8.300 nan 0.000 0.466 134 Y N 1.682 122.062 120.300 0.133 0.000 2.391 134 Y HA 0.354 4.904 4.550 -0.001 0.000 0.341 134 Y C -0.234 175.697 175.900 0.051 0.000 0.965 134 Y CA -1.291 56.845 58.100 0.060 0.000 1.067 134 Y CB 2.014 40.475 38.460 0.002 0.000 1.199 134 Y HN 0.397 nan 8.280 nan 0.000 0.450 135 K N 4.860 125.348 120.400 0.147 0.000 2.234 135 K HA 0.621 4.940 4.320 -0.001 0.000 0.277 135 K C -1.363 175.273 176.600 0.060 0.000 1.038 135 K CA -0.203 56.136 56.287 0.087 0.000 0.888 135 K CB 0.429 32.958 32.500 0.049 0.000 1.091 135 K HN 0.718 nan 8.250 nan 0.000 0.467 136 I N 3.600 124.191 120.570 0.035 0.000 2.433 136 I HA 0.247 4.416 4.170 -0.001 0.000 0.292 136 I C -0.219 175.889 176.117 -0.015 0.000 1.001 136 I CA -0.852 60.439 61.300 -0.015 0.000 1.119 136 I CB 2.082 40.059 38.000 -0.038 0.000 1.289 136 I HN 0.632 nan 8.210 nan 0.000 0.438 137 T N 2.847 117.382 114.554 -0.031 0.000 2.886 137 T HA 0.774 5.124 4.350 -0.001 0.000 0.292 137 T C -0.842 173.845 174.700 -0.023 0.000 1.012 137 T CA -0.704 61.389 62.100 -0.013 0.000 0.982 137 T CB 1.881 70.750 68.868 0.003 0.000 1.018 137 T HN 0.231 nan 8.240 nan 0.000 0.451 138 V N 4.084 124.003 119.914 0.008 0.000 2.588 138 V HA 0.544 4.663 4.120 -0.001 0.000 0.304 138 V C -0.489 175.653 176.094 0.079 0.000 1.042 138 V CA -0.922 61.403 62.300 0.041 0.000 0.877 138 V CB 1.737 33.601 31.823 0.069 0.000 0.996 138 V HN 0.932 nan 8.190 nan 0.000 0.425 139 I N 4.038 124.676 120.570 0.115 0.000 2.382 139 I HA 0.737 4.906 4.170 -0.001 0.000 0.285 139 I C 0.209 176.409 176.117 0.138 0.000 1.007 139 I CA -0.455 60.910 61.300 0.109 0.000 1.142 139 I CB 1.687 39.745 38.000 0.096 0.000 1.289 139 I HN 0.677 nan 8.210 nan 0.000 0.453 140 A N 5.982 128.866 122.820 0.107 0.000 2.318 140 A HA 0.633 4.953 4.320 -0.001 0.000 0.324 140 A C -0.684 176.938 177.584 0.062 0.000 1.170 140 A CA -0.688 51.404 52.037 0.093 0.000 0.810 140 A CB 0.823 19.872 19.000 0.081 0.000 1.198 140 A HN 0.662 nan 8.150 nan 0.000 0.484 141 N N 1.882 120.614 118.700 0.054 0.000 2.424 141 N HA 0.390 5.130 4.740 -0.001 0.000 0.271 141 N C -0.322 175.204 175.510 0.026 0.000 0.985 141 N CA 0.007 53.080 53.050 0.038 0.000 0.921 141 N CB 1.851 40.361 38.487 0.038 0.000 1.149 141 N HN 0.767 nan 8.380 nan 0.000 0.492 142 T N -0.663 113.904 114.554 0.021 0.000 2.889 142 T HA 0.608 4.957 4.350 -0.001 0.000 0.291 142 T C 0.682 175.389 174.700 0.011 0.000 0.995 142 T CA -0.926 61.183 62.100 0.014 0.000 1.092 142 T CB 1.398 70.274 68.868 0.014 0.000 0.954 142 T HN 0.418 nan 8.240 nan 0.000 0.506 143 A N 2.854 125.678 122.820 0.008 0.000 2.386 143 A HA 0.444 4.764 4.320 -0.001 0.000 0.246 143 A C 1.879 179.467 177.584 0.006 0.000 1.089 143 A CA -0.025 52.016 52.037 0.006 0.000 0.790 143 A CB -0.401 18.601 19.000 0.003 0.000 1.042 143 A HN 1.135 nan 8.150 nan 0.000 0.497 144 T N -0.859 113.698 114.554 0.006 0.000 2.652 144 T HA -0.014 4.336 4.350 -0.001 0.000 0.267 144 T C 0.970 175.673 174.700 0.004 0.000 1.039 144 T CA 1.419 63.522 62.100 0.005 0.000 1.153 144 T CB -0.463 68.408 68.868 0.005 0.000 0.863 144 T HN 1.444 nan 8.240 nan 0.000 0.428 145 A N 1.439 124.261 122.820 0.003 0.000 3.095 145 A HA 0.658 4.977 4.320 -0.001 0.000 0.301 145 A C 0.386 177.971 177.584 0.002 0.000 1.432 145 A CA -0.595 51.443 52.037 0.003 0.000 1.140 145 A CB -0.102 18.899 19.000 0.002 0.000 1.174 145 A HN 0.435 nan 8.150 nan 0.000 0.546 146 S N 1.007 116.709 115.700 0.003 0.000 2.549 146 S HA 0.598 5.068 4.470 -0.001 0.000 0.297 146 S C 0.238 174.840 174.600 0.003 0.000 1.115 146 S CA -0.339 57.862 58.200 0.002 0.000 1.059 146 S CB 1.000 64.202 63.200 0.004 0.000 1.046 146 S HN 1.210 nan 8.310 nan 0.000 0.506 147 V N 3.398 123.313 119.914 0.002 0.000 2.775 147 V HA 0.446 4.565 4.120 -0.001 0.000 0.299 147 V C -0.077 176.019 176.094 0.003 0.000 1.062 147 V CA -0.599 61.703 62.300 0.002 0.000 1.063 147 V CB 0.057 31.881 31.823 0.001 0.000 0.994 147 V HN 0.766 nan 8.190 nan 0.000 0.483 148 L N 4.742 125.967 121.223 0.004 0.000 2.312 148 L HA 0.603 4.943 4.340 -0.001 0.000 0.287 148 L C 1.021 177.895 176.870 0.006 0.000 1.091 148 L CA 0.572 55.416 54.840 0.006 0.000 0.846 148 L CB 0.024 42.086 42.059 0.006 0.000 1.219 148 L HN 1.017 nan 8.230 nan 0.000 0.439 149 G N 1.440 110.245 108.800 0.007 0.000 2.477 149 G HA2 0.739 4.699 3.960 -0.001 0.000 0.197 149 G HA3 0.739 4.699 3.960 -0.001 0.000 0.197 149 G C 0.158 175.065 174.900 0.011 0.000 1.860 149 G CA 0.267 45.372 45.100 0.008 0.000 0.714 149 G HN 0.870 nan 8.290 nan 0.000 0.782 150 G N -1.356 107.452 108.800 0.014 0.000 2.331 150 G HA2 0.283 4.243 3.960 -0.001 0.000 0.402 150 G HA3 0.283 4.243 3.960 -0.001 0.000 0.402 150 G C -1.375 173.539 174.900 0.023 0.000 1.275 150 G CA -0.438 44.674 45.100 0.019 0.000 1.003 150 G HN 0.696 nan 8.290 nan 0.000 0.500 151 L N -0.856 120.385 121.223 0.030 0.000 2.257 151 L HA 0.928 5.267 4.340 -0.001 0.000 0.257 151 L C -0.038 176.855 176.870 0.039 0.000 1.033 151 L CA -0.964 53.899 54.840 0.039 0.000 0.835 151 L CB 2.612 44.704 42.059 0.055 0.000 1.398 151 L HN 0.759 nan 8.230 nan 0.000 0.429 152 T N 1.185 115.767 114.554 0.047 0.000 3.295 152 T HA 0.443 4.792 4.350 -0.001 0.000 0.331 152 T C -0.741 173.990 174.700 0.051 0.000 1.142 152 T CA -0.398 61.727 62.100 0.042 0.000 1.078 152 T CB 1.446 70.334 68.868 0.032 0.000 1.150 152 T HN 0.246 nan 8.240 nan 0.000 0.465 153 I N 3.475 124.071 120.570 0.044 0.000 2.352 153 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 153 I C 0.390 176.526 176.117 0.031 0.000 1.036 153 I CA -0.208 61.117 61.300 0.041 0.000 1.336 153 I CB 0.801 38.817 38.000 0.026 0.000 1.407 153 I HN 0.403 nan 8.210 nan 0.000 0.497 154 Q N 5.464 125.285 119.800 0.035 0.000 2.331 154 Q HA 0.498 4.837 4.340 -0.001 0.000 0.267 154 Q C -1.153 174.856 176.000 0.015 0.000 1.006 154 Q CA -0.676 55.141 55.803 0.024 0.000 0.818 154 Q CB 3.181 31.936 28.738 0.028 0.000 1.276 154 Q HN 0.420 nan 8.270 nan 0.000 0.450 155 V N 3.884 123.797 119.914 -0.000 0.000 2.427 155 V HA 0.161 4.281 4.120 -0.001 0.000 0.286 155 V C 0.249 176.333 176.094 -0.016 0.000 1.034 155 V CA -0.509 61.780 62.300 -0.018 0.000 0.893 155 V CB 1.406 33.207 31.823 -0.037 0.000 0.982 155 V HN 0.884 nan 8.190 nan 0.000 0.452 156 N N 3.891 122.580 118.700 -0.019 0.000 2.714 156 N HA -0.224 4.515 4.740 -0.001 0.000 0.250 156 N C 1.177 176.683 175.510 -0.008 0.000 1.117 156 N CA 1.554 54.594 53.050 -0.017 0.000 0.719 156 N CB -1.182 37.291 38.487 -0.023 0.000 1.081 156 N HN 1.490 nan 8.380 nan 0.000 0.557 157 G N -2.572 106.228 108.800 -0.000 0.000 2.184 157 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.264 157 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.264 157 G C -0.015 174.888 174.900 0.005 0.000 0.975 157 G CA 0.475 45.577 45.100 0.005 0.000 0.642 157 G HN 0.544 nan 8.290 nan 0.000 0.536 158 V N 1.456 121.371 119.914 0.002 0.000 2.398 158 V HA 0.481 4.601 4.120 -0.001 0.000 0.286 158 V C -1.821 174.277 176.094 0.007 0.000 1.026 158 V CA -1.988 60.314 62.300 0.003 0.000 0.868 158 V CB 1.767 33.589 31.823 -0.001 0.000 0.982 158 V HN 0.051 nan 8.190 nan 0.000 0.443 159 P HA 0.035 nan 4.420 nan 0.000 0.262 159 P C -0.244 177.064 177.300 0.014 0.000 1.182 159 P CA 0.136 63.245 63.100 0.015 0.000 0.761 159 P CB 0.371 32.081 31.700 0.016 0.000 0.795 160 V N 7.109 127.033 119.914 0.016 0.000 2.521 160 V HA 0.085 4.204 4.120 -0.001 0.000 0.286 160 V C -1.787 174.320 176.094 0.022 0.000 1.034 160 V CA -1.301 61.010 62.300 0.018 0.000 1.045 160 V CB 0.032 31.867 31.823 0.020 0.000 0.974 160 V HN 0.551 nan 8.190 nan 0.000 0.480 161 P HA 0.162 nan 4.420 nan 0.000 0.262 161 P C 0.907 178.222 177.300 0.024 0.000 1.182 161 P CA 1.365 64.479 63.100 0.023 0.000 0.761 161 P CB 0.445 32.160 31.700 0.024 0.000 0.795 162 G N 2.311 111.124 108.800 0.021 0.000 2.148 162 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 162 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 162 G C 0.573 175.486 174.900 0.022 0.000 0.981 162 G CA 0.493 45.605 45.100 0.021 0.000 0.670 162 G HN 0.681 nan 8.290 nan 0.000 0.528 163 T N -2.065 112.503 114.554 0.023 0.000 3.214 163 T HA 0.525 4.875 4.350 -0.001 0.000 0.264 163 T C 1.210 175.926 174.700 0.026 0.000 1.012 163 T CA 0.791 62.906 62.100 0.025 0.000 0.901 163 T CB 0.972 69.856 68.868 0.027 0.000 1.070 163 T HN 1.290 nan 8.240 nan 0.000 0.561 164 G N 1.171 109.985 108.800 0.023 0.000 3.209 164 G HA2 0.437 4.397 3.960 -0.001 0.000 0.274 164 G HA3 0.437 4.397 3.960 -0.001 0.000 0.274 164 G C -0.292 174.621 174.900 0.021 0.000 0.850 164 G CA -0.511 44.601 45.100 0.021 0.000 1.907 164 G HN 0.414 nan 8.290 nan 0.000 0.591 165 S N 0.439 116.153 115.700 0.024 0.000 2.537 165 S HA 0.585 5.054 4.470 -0.001 0.000 0.275 165 S C 0.369 174.982 174.600 0.022 0.000 1.272 165 S CA -0.345 57.869 58.200 0.023 0.000 1.050 165 S CB 1.593 64.809 63.200 0.027 0.000 0.961 165 S HN 0.403 nan 8.310 nan 0.000 0.496 166 S N 1.652 117.363 115.700 0.018 0.000 2.607 166 S HA 0.529 4.999 4.470 -0.001 0.000 0.303 166 S C -0.625 173.985 174.600 0.016 0.000 1.086 166 S CA -0.706 57.504 58.200 0.016 0.000 0.995 166 S CB 1.063 64.271 63.200 0.013 0.000 1.084 166 S HN 0.568 nan 8.310 nan 0.000 0.507 167 L N 3.191 124.422 121.223 0.015 0.000 2.416 167 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 167 L C 0.303 177.180 176.870 0.012 0.000 1.161 167 L CA 0.671 55.520 54.840 0.014 0.000 0.845 167 L CB 0.035 42.101 42.059 0.012 0.000 1.119 167 L HN 0.792 nan 8.230 nan 0.000 0.464 168 I N -0.148 120.428 120.570 0.011 0.000 4.607 168 I HA 0.344 4.513 4.170 -0.001 0.000 0.324 168 I C 0.388 176.511 176.117 0.009 0.000 1.279 168 I CA -0.044 61.262 61.300 0.010 0.000 1.286 168 I CB 0.375 38.381 38.000 0.010 0.000 1.265 168 I HN 0.541 nan 8.210 nan 0.000 0.446 169 S N 3.120 118.825 115.700 0.010 0.000 2.647 169 S HA 0.597 5.066 4.470 -0.001 0.000 0.300 169 S C -0.470 174.136 174.600 0.009 0.000 1.129 169 S CA -0.846 57.360 58.200 0.009 0.000 1.029 169 S CB 1.162 64.367 63.200 0.009 0.000 1.007 169 S HN 0.364 nan 8.310 nan 0.000 0.484 170 L N 3.550 124.778 121.223 0.008 0.000 2.477 170 L HA 0.675 5.015 4.340 -0.001 0.000 0.272 170 L C 1.239 178.114 176.870 0.008 0.000 1.157 170 L CA 0.494 55.338 54.840 0.008 0.000 0.889 170 L CB -0.409 41.654 42.059 0.006 0.000 1.158 170 L HN 0.998 nan 8.230 nan 0.000 0.473 171 G N 1.889 110.694 108.800 0.009 0.000 2.213 171 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 171 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 171 G C 0.330 175.237 174.900 0.012 0.000 0.991 171 G CA -0.003 45.103 45.100 0.010 0.000 0.629 171 G HN 1.259 nan 8.290 nan 0.000 0.517 172 A N 1.833 124.660 122.820 0.012 0.000 2.327 172 A HA 0.764 5.083 4.320 -0.001 0.000 0.283 172 A C -1.270 176.325 177.584 0.018 0.000 1.127 172 A CA -0.825 51.220 52.037 0.014 0.000 0.810 172 A CB 0.764 19.771 19.000 0.012 0.000 1.066 172 A HN 0.252 nan 8.150 nan 0.000 0.492 173 P HA 0.327 nan 4.420 nan 0.000 0.272 173 P C -0.851 176.466 177.300 0.028 0.000 1.240 173 P CA 0.043 63.159 63.100 0.027 0.000 0.791 173 P CB 0.679 32.396 31.700 0.029 0.000 0.978 174 I N 0.792 121.384 120.570 0.036 0.000 2.382 174 I HA 0.236 4.406 4.170 -0.001 0.000 0.285 174 I C -0.335 175.809 176.117 0.045 0.000 1.007 174 I CA -0.911 60.411 61.300 0.037 0.000 1.142 174 I CB 1.770 39.793 38.000 0.038 0.000 1.289 174 I HN -0.037 nan 8.210 nan 0.000 0.453 175 V N 7.445 127.381 119.914 0.038 0.000 2.417 175 V HA 0.534 4.654 4.120 -0.001 0.000 0.291 175 V C -0.015 176.101 176.094 0.035 0.000 1.024 175 V CA -0.479 61.845 62.300 0.039 0.000 0.861 175 V CB 1.779 33.621 31.823 0.031 0.000 0.985 175 V HN 0.487 nan 8.190 nan 0.000 0.436 176 I N 4.884 125.477 120.570 0.038 0.000 2.608 176 I HA 0.627 4.797 4.170 -0.001 0.000 0.295 176 I C -0.350 175.782 176.117 0.025 0.000 1.049 176 I CA -0.509 60.810 61.300 0.032 0.000 1.063 176 I CB 2.219 40.241 38.000 0.038 0.000 1.248 176 I HN 0.819 nan 8.210 nan 0.000 0.424 177 Q N 5.060 124.873 119.800 0.022 0.000 2.456 177 Q HA 0.952 5.291 4.340 -0.001 0.000 0.283 177 Q C -1.749 174.265 176.000 0.023 0.000 1.084 177 Q CA -1.033 54.781 55.803 0.019 0.000 0.801 177 Q CB 3.219 31.968 28.738 0.017 0.000 1.434 177 Q HN 0.767 nan 8.270 nan 0.000 0.419 178 A N 1.329 124.165 122.820 0.027 0.000 2.590 178 A HA 0.583 4.903 4.320 -0.001 0.000 0.294 178 A C -1.741 175.876 177.584 0.055 0.000 1.046 178 A CA -0.767 51.293 52.037 0.038 0.000 0.684 178 A CB 1.156 20.178 19.000 0.038 0.000 1.279 178 A HN 0.680 nan 8.150 nan 0.000 0.415 179 I N 1.242 121.855 120.570 0.073 0.000 2.378 179 I HA 0.606 4.776 4.170 -0.001 0.000 0.291 179 I C 0.169 176.376 176.117 0.150 0.000 0.992 179 I CA -0.350 61.019 61.300 0.115 0.000 1.154 179 I CB 2.146 40.208 38.000 0.104 0.000 1.315 179 I HN 0.618 nan 8.210 nan 0.000 0.448 180 T N 5.393 120.055 114.554 0.180 0.000 2.886 180 T HA 0.255 4.605 4.350 -0.001 0.000 0.292 180 T C -0.848 173.928 174.700 0.127 0.000 1.012 180 T CA -0.468 61.715 62.100 0.139 0.000 0.982 180 T CB 1.434 70.346 68.868 0.073 0.000 1.018 180 T HN 0.607 nan 8.240 nan 0.000 0.451 181 Q N 4.197 124.001 119.800 0.007 0.000 2.288 181 Q HA 0.403 4.743 4.340 -0.001 0.000 0.258 181 Q C -0.649 175.269 176.000 -0.136 0.000 0.957 181 Q CA -0.571 55.084 55.803 -0.247 0.000 0.919 181 Q CB 0.473 28.986 28.738 -0.375 0.000 1.185 181 Q HN 0.516 nan 8.270 nan 0.000 0.408 182 I N 4.507 125.015 120.570 -0.102 0.000 2.328 182 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 182 I C 0.929 176.994 176.117 -0.087 0.000 1.012 182 I CA -0.056 61.199 61.300 -0.075 0.000 1.195 182 I CB 0.985 38.935 38.000 -0.083 0.000 1.350 182 I HN 0.762 nan 8.210 nan 0.000 0.464 183 T N 0.200 114.703 114.554 -0.085 0.000 3.044 183 T HA 0.129 4.478 4.350 -0.001 0.000 0.260 183 T C 0.599 175.272 174.700 -0.044 0.000 1.019 183 T CA -0.265 61.793 62.100 -0.070 0.000 0.921 183 T CB 0.171 68.997 68.868 -0.071 0.000 1.053 183 T HN 0.541 nan 8.240 nan 0.000 0.533 184 T N 2.108 116.635 114.554 -0.045 0.000 2.952 184 T HA 0.584 4.933 4.350 -0.001 0.000 0.305 184 T C -1.295 173.380 174.700 -0.040 0.000 1.064 184 T CA -0.304 61.775 62.100 -0.035 0.000 1.008 184 T CB 1.879 70.727 68.868 -0.033 0.000 1.078 184 T HN 0.380 nan 8.240 nan 0.000 0.459 185 T N 2.928 117.464 114.554 -0.030 0.000 2.861 185 T HA 0.814 5.164 4.350 -0.001 0.000 0.287 185 T C -2.719 171.966 174.700 -0.025 0.000 1.003 185 T CA -1.349 60.732 62.100 -0.031 0.000 0.977 185 T CB 0.891 69.748 68.868 -0.018 0.000 0.996 185 T HN 0.517 nan 8.240 nan 0.000 0.448 186 P HA 0.598 nan 4.420 nan 0.000 0.277 186 P C -0.730 176.538 177.300 -0.053 0.000 1.240 186 P CA -0.599 62.476 63.100 -0.041 0.000 0.798 186 P CB 0.762 32.441 31.700 -0.035 0.000 0.979 187 S N 0.381 116.034 115.700 -0.078 0.000 2.536 187 S HA 0.567 5.037 4.470 -0.001 0.000 0.298 187 S C -0.525 174.028 174.600 -0.079 0.000 1.083 187 S CA -0.689 57.461 58.200 -0.085 0.000 0.995 187 S CB 0.650 63.777 63.200 -0.122 0.000 1.058 187 S HN 0.240 nan 8.310 nan 0.000 0.488 188 L N 2.371 123.563 121.223 -0.052 0.000 2.309 188 L HA 0.684 5.023 4.340 -0.001 0.000 0.282 188 L C -0.906 175.958 176.870 -0.010 0.000 1.036 188 L CA -0.918 53.908 54.840 -0.023 0.000 0.806 188 L CB 1.418 43.471 42.059 -0.011 0.000 1.220 188 L HN 0.272 nan 8.230 nan 0.000 0.429 189 V N 2.517 122.452 119.914 0.035 0.000 2.448 189 V HA 0.453 4.573 4.120 -0.001 0.000 0.295 189 V C -0.335 175.853 176.094 0.157 0.000 1.025 189 V CA -0.482 61.849 62.300 0.051 0.000 0.859 189 V CB 1.714 33.531 31.823 -0.010 0.000 0.988 189 V HN 0.926 nan 8.190 nan 0.000 0.431 190 E N 3.767 124.043 120.200 0.127 0.000 2.390 190 E HA 0.737 5.087 4.350 -0.001 0.000 0.277 190 E C -1.912 174.783 176.600 0.158 0.000 0.939 190 E CA -0.972 55.541 56.400 0.188 0.000 0.769 190 E CB 2.493 32.272 29.700 0.132 0.000 1.251 190 E HN 0.240 nan 8.360 nan 0.000 0.450 191 V N 2.599 122.651 119.914 0.229 0.000 2.370 191 V HA 0.350 4.470 4.120 -0.001 0.000 0.283 191 V C -0.361 175.808 176.094 0.125 0.000 1.023 191 V CA -0.785 61.628 62.300 0.188 0.000 0.857 191 V CB 0.903 32.903 31.823 0.295 0.000 0.985 191 V HN 0.610 nan 8.190 nan 0.000 0.443 192 I N 4.868 125.486 120.570 0.080 0.000 2.412 192 I HA 0.378 4.548 4.170 -0.001 0.000 0.296 192 I C 0.199 176.338 176.117 0.036 0.000 0.987 192 I CA -0.770 60.560 61.300 0.049 0.000 1.180 192 I CB 1.940 39.962 38.000 0.038 0.000 1.340 192 I HN 0.258 nan 8.210 nan 0.000 0.455 193 V N 5.960 125.886 119.914 0.021 0.000 2.572 193 V HA 0.224 4.344 4.120 -0.001 0.000 0.291 193 V C 0.810 176.912 176.094 0.014 0.000 1.039 193 V CA -0.113 62.195 62.300 0.014 0.000 1.055 193 V CB 0.792 32.616 31.823 0.002 0.000 0.969 193 V HN 0.969 nan 8.190 nan 0.000 0.482 194 T N 1.769 116.332 114.554 0.015 0.000 2.949 194 T HA 0.866 5.215 4.350 -0.001 0.000 0.287 194 T C 0.541 175.247 174.700 0.010 0.000 1.034 194 T CA 0.115 62.223 62.100 0.013 0.000 1.018 194 T CB 1.798 70.675 68.868 0.016 0.000 1.135 194 T HN 1.576 nan 8.240 nan 0.000 0.532 195 G N 0.641 109.446 108.800 0.008 0.000 2.554 195 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.253 195 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.253 195 G C -0.055 174.848 174.900 0.005 0.000 1.172 195 G CA -0.121 44.983 45.100 0.007 0.000 0.950 195 G HN 0.992 nan 8.290 nan 0.000 0.557 196 L N 2.812 124.038 121.223 0.004 0.000 3.036 196 L HA 0.549 4.889 4.340 -0.001 0.000 0.237 196 L C 1.396 178.267 176.870 0.001 0.000 1.319 196 L CA 0.435 55.276 54.840 0.002 0.000 1.112 196 L CB -0.457 41.603 42.059 0.002 0.000 1.480 196 L HN 1.979 nan 8.230 nan 0.000 0.506 197 G N 0.638 109.439 108.800 0.001 0.000 2.796 197 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.226 197 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.226 197 G C -1.354 173.546 174.900 -0.001 0.000 1.381 197 G CA -0.472 44.627 45.100 -0.001 0.000 0.867 197 G HN 0.146 nan 8.290 nan 0.000 0.552 198 L N -0.750 120.471 121.223 -0.004 0.000 2.505 198 L HA 0.778 5.118 4.340 -0.001 0.000 0.259 198 L C -0.041 176.825 176.870 -0.007 0.000 0.952 198 L CA -0.095 54.744 54.840 -0.003 0.000 0.840 198 L CB 2.291 44.350 42.059 -0.000 0.000 1.358 198 L HN 1.197 nan 8.230 nan 0.000 0.409 199 S N 3.921 119.618 115.700 -0.005 0.000 2.433 199 S HA 0.757 5.226 4.470 -0.001 0.000 0.310 199 S C -0.711 173.887 174.600 -0.005 0.000 1.097 199 S CA -0.507 57.690 58.200 -0.006 0.000 1.103 199 S CB 0.238 63.436 63.200 -0.004 0.000 0.992 199 S HN 0.540 nan 8.310 nan 0.000 0.469 200 L N 3.394 124.611 121.223 -0.009 0.000 2.360 200 L HA 0.682 5.021 4.340 -0.001 0.000 0.271 200 L C 0.504 177.374 176.870 -0.001 0.000 1.057 200 L CA -0.952 53.884 54.840 -0.006 0.000 0.803 200 L CB 1.272 43.320 42.059 -0.018 0.000 1.207 200 L HN 0.665 nan 8.230 nan 0.000 0.445 201 A N 3.024 125.848 122.820 0.007 0.000 2.362 201 A HA 0.499 4.818 4.320 -0.001 0.000 0.276 201 A C -0.315 177.276 177.584 0.013 0.000 1.153 201 A CA -0.412 51.631 52.037 0.010 0.000 0.813 201 A CB 0.089 19.097 19.000 0.013 0.000 1.081 201 A HN 0.621 nan 8.150 nan 0.000 0.507 202 L N 2.024 123.254 121.223 0.011 0.000 2.426 202 L HA 0.424 4.764 4.340 -0.001 0.000 0.271 202 L C 1.498 178.381 176.870 0.021 0.000 1.169 202 L CA 1.119 55.968 54.840 0.016 0.000 0.836 202 L CB 0.759 42.826 42.059 0.012 0.000 1.112 202 L HN 1.184 nan 8.230 nan 0.000 0.465 203 G N 1.788 110.606 108.800 0.030 0.000 2.179 203 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 203 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 203 G C 0.501 175.415 174.900 0.024 0.000 1.010 203 G CA 0.587 45.703 45.100 0.027 0.000 0.736 203 G HN 0.737 nan 8.290 nan 0.000 0.513 204 T N -1.654 112.919 114.554 0.032 0.000 3.231 204 T HA 0.210 4.560 4.350 -0.001 0.000 0.269 204 T C 2.025 176.756 174.700 0.051 0.000 0.849 204 T CA 0.916 63.036 62.100 0.033 0.000 0.837 204 T CB -0.150 68.733 68.868 0.025 0.000 1.254 204 T HN 0.528 nan 8.240 nan 0.000 0.640 205 S N 2.485 118.217 115.700 0.054 0.000 2.066 205 S HA 0.014 4.484 4.470 -0.001 0.000 0.529 205 S C 0.943 175.594 174.600 0.085 0.000 0.923 205 S CA 1.415 59.647 58.200 0.054 0.000 3.312 205 S CB -0.615 62.614 63.200 0.048 0.000 2.307 205 S HN 1.082 nan 8.310 nan 0.000 0.511 206 A N 0.055 122.959 122.820 0.140 0.000 2.520 206 A HA 0.657 4.977 4.320 -0.001 0.000 0.298 206 A C -0.526 177.324 177.584 0.444 0.000 1.051 206 A CA -0.187 51.998 52.037 0.247 0.000 0.690 206 A CB 1.767 20.877 19.000 0.183 0.000 1.281 206 A HN 0.934 nan 8.150 nan 0.000 0.402 207 S N 0.998 116.943 115.700 0.408 0.000 2.542 207 S HA 0.843 5.313 4.470 -0.001 0.000 0.293 207 S C -0.703 173.984 174.600 0.146 0.000 1.089 207 S CA -0.570 57.842 58.200 0.354 0.000 0.961 207 S CB 1.511 64.927 63.200 0.360 0.000 1.062 207 S HN 1.498 nan 8.310 nan 0.000 0.483 208 I N 1.834 122.334 120.570 -0.117 0.000 2.619 208 I HA 0.618 4.788 4.170 -0.001 0.000 0.292 208 I C -1.899 174.109 176.117 -0.181 0.000 1.100 208 I CA -1.363 59.729 61.300 -0.345 0.000 1.043 208 I CB 1.475 38.868 38.000 -1.011 0.000 1.239 208 I HN 0.813 nan 8.210 nan 0.000 0.420 209 I N 8.201 128.701 120.570 -0.117 0.000 2.439 209 I HA 0.418 4.587 4.170 -0.001 0.000 0.285 209 I C -0.854 175.196 176.117 -0.112 0.000 1.021 209 I CA -0.494 60.774 61.300 -0.053 0.000 1.091 209 I CB 1.777 39.798 38.000 0.035 0.000 1.242 209 I HN 0.405 nan 8.210 nan 0.000 0.439 210 I N 6.918 127.397 120.570 -0.152 0.000 2.377 210 I HA 0.397 4.567 4.170 -0.001 0.000 0.293 210 I C -0.261 175.837 176.117 -0.032 0.000 0.987 210 I CA -0.405 60.837 61.300 -0.096 0.000 1.185 210 I CB 1.444 39.350 38.000 -0.157 0.000 1.341 210 I HN 0.566 nan 8.210 nan 0.000 0.455 211 E N 5.292 125.516 120.200 0.040 0.000 2.308 211 E HA 0.351 4.700 4.350 -0.001 0.000 0.275 211 E C -1.316 175.303 176.600 0.031 0.000 0.890 211 E CA -1.192 55.222 56.400 0.023 0.000 0.754 211 E CB 2.270 31.994 29.700 0.039 0.000 1.207 211 E HN 0.422 nan 8.360 nan 0.000 0.426 212 K N 2.521 122.880 120.400 -0.069 0.000 2.338 212 K HA 0.114 4.433 4.320 -0.001 0.000 0.290 212 K C 0.671 177.154 176.600 -0.196 0.000 1.069 212 K CA -0.107 55.949 56.287 -0.384 0.000 0.941 212 K CB 0.729 32.990 32.500 -0.398 0.000 1.023 212 K HN 0.551 nan 8.250 nan 0.000 0.477 213 V N 1.214 121.018 119.914 -0.183 0.000 3.431 213 V HA 0.396 4.516 4.120 -0.001 0.000 0.253 213 V C 0.402 176.461 176.094 -0.059 0.000 1.184 213 V CA 0.330 62.589 62.300 -0.068 0.000 1.104 213 V CB -0.146 31.661 31.823 -0.027 0.000 0.799 213 V HN 0.660 nan 8.190 nan 0.000 0.462 214 A N -0.180 122.606 122.820 -0.057 0.000 2.608 214 A HA 0.764 5.083 4.320 -0.001 0.000 0.292 214 A C -1.270 176.353 177.584 0.066 0.000 1.066 214 A CA -0.553 51.489 52.037 0.008 0.000 0.676 214 A CB 1.336 20.326 19.000 -0.018 0.000 1.277 214 A HN 0.113 nan 8.150 nan 0.000 0.413 215 L N 0.000 121.267 121.223 0.073 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 215 L CA 0.000 54.888 54.840 0.081 0.000 0.813 215 L CB 0.000 42.086 42.059 0.044 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502