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 1kx1_1_E DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.582 177.584 -0.003 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 74 I N 1.158 121.727 120.570 -0.002 0.000 2.053 74 I HA -0.255 3.914 4.170 -0.001 0.000 0.236 74 I C 2.651 178.766 176.117 -0.003 0.000 1.038 74 I CA 2.352 63.650 61.300 -0.003 0.000 1.304 74 I CB -0.937 37.062 38.000 -0.002 0.000 1.023 74 I HN 0.695 nan 8.210 nan 0.000 0.395 75 E N 0.933 121.131 120.200 -0.003 0.000 2.097 75 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 75 E C 2.271 178.869 176.600 -0.003 0.000 1.000 75 E CA 1.210 57.608 56.400 -0.003 0.000 0.804 75 E CB -1.109 28.590 29.700 -0.003 0.000 0.740 75 E HN 0.386 nan 8.360 nan 0.000 0.454 76 V N 1.604 121.517 119.914 -0.003 0.000 2.688 76 V HA -0.229 3.890 4.120 -0.001 0.000 0.256 76 V C 2.303 178.395 176.094 -0.003 0.000 1.084 76 V CA 1.788 64.087 62.300 -0.003 0.000 1.103 76 V CB -0.572 31.249 31.823 -0.003 0.000 0.688 76 V HN 0.218 nan 8.190 nan 0.000 0.480 77 K N -0.712 119.686 120.400 -0.003 0.000 2.099 77 K HA 0.039 4.359 4.320 -0.001 0.000 0.203 77 K C 2.050 178.648 176.600 -0.004 0.000 1.047 77 K CA 0.636 56.921 56.287 -0.004 0.000 0.963 77 K CB -0.169 32.329 32.500 -0.003 0.000 0.759 77 K HN 0.239 nan 8.250 nan 0.000 0.451 78 L N 1.370 122.591 121.223 -0.004 0.000 1.971 78 L HA -0.240 4.100 4.340 -0.001 0.000 0.215 78 L C 2.469 179.336 176.870 -0.005 0.000 1.072 78 L CA 2.124 56.962 54.840 -0.004 0.000 0.758 78 L CB -0.974 41.082 42.059 -0.004 0.000 0.889 78 L HN 0.174 nan 8.230 nan 0.000 0.433 79 A N -0.298 122.519 122.820 -0.004 0.000 1.940 79 A HA -0.328 3.991 4.320 -0.001 0.000 0.221 79 A C 2.160 179.741 177.584 -0.005 0.000 1.190 79 A CA 2.579 54.614 52.037 -0.005 0.000 0.647 79 A CB -0.959 18.038 19.000 -0.005 0.000 0.821 79 A HN 0.567 nan 8.150 nan 0.000 0.457 80 N N -1.278 117.419 118.700 -0.005 0.000 2.106 80 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 80 N C 1.617 177.124 175.510 -0.006 0.000 1.029 80 N CA 1.748 54.795 53.050 -0.005 0.000 0.848 80 N CB -0.423 38.062 38.487 -0.005 0.000 1.007 80 N HN 0.504 nan 8.380 nan 0.000 0.423 81 M N 1.334 120.931 119.600 -0.005 0.000 2.115 81 M HA -0.162 4.317 4.480 -0.001 0.000 0.258 81 M C 1.597 177.894 176.300 -0.006 0.000 1.071 81 M CA 1.641 56.938 55.300 -0.006 0.000 1.100 81 M CB -0.325 32.272 32.600 -0.005 0.000 1.292 81 M HN 0.144 nan 8.290 nan 0.000 0.415 82 E N -0.392 119.804 120.200 -0.006 0.000 2.208 82 E HA -0.281 4.069 4.350 -0.001 0.000 0.202 82 E C 1.883 178.479 176.600 -0.007 0.000 1.014 82 E CA 1.302 57.698 56.400 -0.007 0.000 0.819 82 E CB -0.460 29.236 29.700 -0.006 0.000 0.735 82 E HN 0.657 nan 8.360 nan 0.000 0.469 83 A N 1.668 124.484 122.820 -0.007 0.000 1.855 83 A HA -0.208 4.112 4.320 -0.001 0.000 0.215 83 A C 2.052 179.631 177.584 -0.008 0.000 1.191 83 A CA 1.151 53.183 52.037 -0.008 0.000 0.613 83 A CB -0.295 18.701 19.000 -0.007 0.000 0.829 83 A HN 0.080 nan 8.150 nan 0.000 0.442 84 E N -0.003 120.192 120.200 -0.008 0.000 2.070 84 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 84 E C 2.013 178.608 176.600 -0.009 0.000 1.004 84 E CA 1.459 57.854 56.400 -0.008 0.000 0.805 84 E CB -0.454 29.241 29.700 -0.007 0.000 0.744 84 E HN 0.723 nan 8.360 nan 0.000 0.451 85 I N 1.329 121.894 120.570 -0.009 0.000 2.163 85 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 85 I C 2.103 178.213 176.117 -0.011 0.000 1.085 85 I CA 1.157 62.451 61.300 -0.010 0.000 1.347 85 I CB -0.434 37.561 38.000 -0.009 0.000 1.044 85 I HN 0.139 nan 8.210 nan 0.000 0.408 86 N N -0.151 118.542 118.700 -0.011 0.000 2.166 86 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 86 N C 1.711 177.214 175.510 -0.013 0.000 1.019 86 N CA 1.607 54.650 53.050 -0.012 0.000 0.856 86 N CB -0.067 38.413 38.487 -0.011 0.000 0.993 86 N HN 0.302 nan 8.380 nan 0.000 0.426 87 T N 1.258 115.805 114.554 -0.012 0.000 2.720 87 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 87 T C 1.798 176.489 174.700 -0.014 0.000 1.037 87 T CA 0.825 62.917 62.100 -0.013 0.000 1.144 87 T CB -0.083 68.778 68.868 -0.012 0.000 0.864 87 T HN 0.041 nan 8.240 nan 0.000 0.444 88 L N 0.875 122.090 121.223 -0.014 0.000 2.072 88 L HA 0.085 4.425 4.340 -0.001 0.000 0.205 88 L C 2.290 179.149 176.870 -0.017 0.000 1.079 88 L CA 1.599 56.430 54.840 -0.015 0.000 0.752 88 L CB -0.533 41.518 42.059 -0.014 0.000 0.906 88 L HN 0.165 nan 8.230 nan 0.000 0.436 89 K N -1.343 119.047 120.400 -0.017 0.000 2.209 89 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 89 K C 2.249 178.837 176.600 -0.021 0.000 1.048 89 K CA 1.210 57.486 56.287 -0.018 0.000 0.940 89 K CB -0.157 32.333 32.500 -0.016 0.000 0.729 89 K HN 0.157 nan 8.250 nan 0.000 0.451 90 S N 0.802 116.490 115.700 -0.020 0.000 2.356 90 S HA -0.018 4.451 4.470 -0.001 0.000 0.219 90 S C 1.692 176.278 174.600 -0.024 0.000 1.036 90 S CA 0.794 58.981 58.200 -0.022 0.000 0.965 90 S CB 0.087 63.274 63.200 -0.021 0.000 0.864 90 S HN 0.204 nan 8.310 nan 0.000 0.471 91 K N 0.732 121.120 120.400 -0.021 0.000 2.074 91 K HA -0.137 4.183 4.320 -0.001 0.000 0.209 91 K C 2.043 178.629 176.600 -0.023 0.000 1.048 91 K CA 1.116 57.391 56.287 -0.021 0.000 0.926 91 K CB -0.401 32.089 32.500 -0.017 0.000 0.713 91 K HN 0.189 nan 8.250 nan 0.000 0.444 92 L N 1.885 123.093 121.223 -0.025 0.000 1.994 92 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 92 L C 2.267 179.116 176.870 -0.035 0.000 1.071 92 L CA 1.841 56.663 54.840 -0.030 0.000 0.745 92 L CB -0.636 41.404 42.059 -0.031 0.000 0.892 92 L HN 0.199 nan 8.230 nan 0.000 0.431 93 E N -0.841 119.339 120.200 -0.034 0.000 2.118 93 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 93 E C 2.173 178.749 176.600 -0.040 0.000 0.992 93 E CA 1.192 57.569 56.400 -0.038 0.000 0.804 93 E CB -0.148 29.531 29.700 -0.034 0.000 0.741 93 E HN 0.462 nan 8.360 nan 0.000 0.458 94 L N 0.984 122.186 121.223 -0.036 0.000 1.994 94 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 94 L C 2.307 179.161 176.870 -0.027 0.000 1.071 94 L CA 2.121 56.939 54.840 -0.037 0.000 0.745 94 L CB -1.340 40.700 42.059 -0.033 0.000 0.892 94 L HN 0.225 nan 8.230 nan 0.000 0.431 95 T N 0.543 115.086 114.554 -0.019 0.000 2.624 95 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 95 T C 1.665 176.369 174.700 0.006 0.000 1.041 95 T CA 2.190 64.288 62.100 -0.003 0.000 1.159 95 T CB -0.386 68.473 68.868 -0.015 0.000 0.863 95 T HN 0.489 nan 8.240 nan 0.000 0.434 96 N N 0.266 118.950 118.700 -0.027 0.000 2.069 96 N HA -0.113 4.626 4.740 -0.001 0.000 0.191 96 N C 2.031 177.526 175.510 -0.024 0.000 1.031 96 N CA 1.046 54.073 53.050 -0.038 0.000 0.852 96 N CB -0.081 38.363 38.487 -0.070 0.000 1.018 96 N HN 0.401 nan 8.380 nan 0.000 0.423 97 K N 0.702 121.075 120.400 -0.044 0.000 2.009 97 K HA -0.149 4.170 4.320 -0.001 0.000 0.210 97 K C 2.055 178.642 176.600 -0.020 0.000 1.049 97 K CA 0.927 57.175 56.287 -0.064 0.000 0.929 97 K CB -0.326 32.126 32.500 -0.080 0.000 0.714 97 K HN 0.076 nan 8.250 nan 0.000 0.440 98 L N 1.219 122.447 121.223 0.008 0.000 2.079 98 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 98 L C 2.431 179.375 176.870 0.123 0.000 1.081 98 L CA 1.837 56.718 54.840 0.068 0.000 0.752 98 L CB -0.687 41.403 42.059 0.052 0.000 0.896 98 L HN 0.334 nan 8.230 nan 0.000 0.433 99 H N -0.315 118.756 119.070 0.001 0.000 2.270 99 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 99 H C 1.916 177.217 175.328 -0.044 0.000 1.077 99 H CA 1.641 57.688 56.048 -0.003 0.000 1.294 99 H CB 0.064 29.816 29.762 -0.017 0.000 1.371 99 H HN 0.418 nan 8.280 nan 0.000 0.491 100 A N 0.478 123.222 122.820 -0.127 0.000 2.076 100 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 100 A C 2.277 179.683 177.584 -0.295 0.000 1.160 100 A CA 1.272 52.979 52.037 -0.550 0.000 0.653 100 A CB -1.091 17.308 19.000 -1.000 0.000 0.801 100 A HN 0.523 nan 8.150 nan 0.000 0.455 101 F N 1.764 121.563 119.950 -0.252 0.000 2.128 101 F HA -0.110 4.416 4.527 -0.000 0.000 0.295 101 F C 2.631 178.362 175.800 -0.116 0.000 1.100 101 F CA 1.792 59.699 58.000 -0.155 0.000 1.260 101 F CB -0.491 38.445 39.000 -0.107 0.000 1.009 101 F HN 0.277 nan 8.300 nan 0.000 0.476 102 S N -0.584 115.023 115.700 -0.154 0.000 2.555 102 S HA -0.078 4.391 4.470 -0.001 0.000 0.230 102 S C 1.387 175.862 174.600 -0.208 0.000 0.978 102 S CA 0.589 58.656 58.200 -0.223 0.000 0.934 102 S CB -0.478 62.659 63.200 -0.106 0.000 0.766 102 S HN 0.268 nan 8.310 nan 0.000 0.533 103 M N 1.113 120.597 119.600 -0.194 0.000 2.549 103 M HA 0.350 4.829 4.480 -0.001 0.000 0.273 103 M C 1.534 177.863 176.300 0.048 0.000 1.213 103 M CA 0.075 55.346 55.300 -0.049 0.000 0.976 103 M CB -0.796 31.832 32.600 0.047 0.000 1.457 103 M HN 0.568 nan 8.290 nan 0.000 0.485 104 G N 1.205 109.957 108.800 -0.079 0.000 2.184 104 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.264 104 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.264 104 G C 0.446 175.357 174.900 0.019 0.000 0.975 104 G CA 0.519 45.594 45.100 -0.041 0.000 0.642 104 G HN 0.502 nan 8.290 nan 0.000 0.536 105 K N 1.031 121.446 120.400 0.025 0.000 2.430 105 K HA 0.168 4.488 4.320 -0.001 0.000 0.280 105 K C 0.319 176.948 176.600 0.048 0.000 1.063 105 K CA 0.101 56.414 56.287 0.044 0.000 1.071 105 K CB 0.243 32.639 32.500 -0.173 0.000 0.899 105 K HN 0.027 nan 8.250 nan 0.000 0.473 106 K N 2.380 122.817 120.400 0.062 0.000 2.144 106 K HA 0.119 4.438 4.320 -0.001 0.000 0.270 106 K C -0.258 176.374 176.600 0.054 0.000 1.005 106 K CA -0.355 55.971 56.287 0.064 0.000 0.932 106 K CB 1.420 33.954 32.500 0.058 0.000 1.021 106 K HN 0.567 nan 8.250 nan 0.000 0.462 107 S N 0.713 116.448 115.700 0.058 0.000 2.575 107 S HA 0.152 4.621 4.470 -0.001 0.000 0.295 107 S C 1.346 175.960 174.600 0.022 0.000 1.267 107 S CA 0.798 59.019 58.200 0.033 0.000 1.074 107 S CB -0.120 63.097 63.200 0.029 0.000 0.829 107 S HN 0.823 nan 8.310 nan 0.000 0.497 108 G N 2.310 111.118 108.800 0.013 0.000 2.212 108 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.266 108 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.266 108 G C -0.076 174.832 174.900 0.014 0.000 0.978 108 G CA 0.185 45.292 45.100 0.011 0.000 0.632 108 G HN 0.543 nan 8.290 nan 0.000 0.537 109 K N 1.042 121.454 120.400 0.020 0.000 2.138 109 K HA 0.417 4.737 4.320 -0.001 0.000 0.263 109 K C 0.596 177.198 176.600 0.002 0.000 0.965 109 K CA -0.684 55.613 56.287 0.016 0.000 0.868 109 K CB 1.433 33.952 32.500 0.031 0.000 1.083 109 K HN 0.641 nan 8.250 nan 0.000 0.443 110 K N 2.411 122.775 120.400 -0.059 0.000 2.368 110 K HA 0.198 4.517 4.320 -0.001 0.000 0.282 110 K C -0.025 176.335 176.600 -0.400 0.000 1.035 110 K CA -0.314 55.888 56.287 -0.143 0.000 0.973 110 K CB 0.008 32.383 32.500 -0.209 0.000 0.957 110 K HN 0.488 nan 8.250 nan 0.000 0.474 111 F N 0.753 120.431 119.950 -0.452 0.000 2.403 111 F HA 0.629 5.156 4.527 -0.001 0.000 0.326 111 F C -1.130 174.309 175.800 -0.602 0.000 1.081 111 F CA -1.378 56.342 58.000 -0.467 0.000 1.041 111 F CB 0.698 39.634 39.000 -0.107 0.000 1.234 111 F HN 0.279 nan 8.300 nan 0.000 0.503 112 F N 1.958 121.827 119.950 -0.135 0.000 2.495 112 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 112 F C -0.453 175.252 175.800 -0.158 0.000 1.103 112 F CA -1.098 56.756 58.000 -0.244 0.000 0.949 112 F CB 1.807 40.740 39.000 -0.110 0.000 1.142 112 F HN 0.363 nan 8.300 nan 0.000 0.457 113 V N 0.939 120.845 119.914 -0.012 0.000 3.074 113 V HA 0.864 4.984 4.120 -0.001 0.000 0.314 113 V C -0.438 175.663 176.094 0.012 0.000 1.117 113 V CA -0.649 61.692 62.300 0.068 0.000 1.014 113 V CB 2.432 34.377 31.823 0.204 0.000 1.057 113 V HN 0.836 nan 8.190 nan 0.000 0.438 114 T N 0.546 115.088 114.554 -0.021 0.000 2.893 114 T HA 0.273 4.622 4.350 -0.001 0.000 0.337 114 T C -0.445 174.156 174.700 -0.165 0.000 1.587 114 T CA -0.194 61.831 62.100 -0.125 0.000 1.066 114 T CB 1.476 70.184 68.868 -0.267 0.000 1.414 114 T HN 0.887 nan 8.240 nan 0.000 0.488 115 N N 1.586 120.214 118.700 -0.119 0.000 2.205 115 N HA 0.107 4.847 4.740 -0.001 0.000 0.201 115 N C 0.557 176.082 175.510 0.024 0.000 1.128 115 N CA 0.246 53.285 53.050 -0.019 0.000 0.867 115 N CB -0.194 38.320 38.487 0.044 0.000 0.996 115 N HN 0.806 nan 8.380 nan 0.000 0.503 116 H N -1.164 117.939 119.070 0.056 0.000 3.642 116 H HA -0.139 4.416 4.556 -0.001 0.000 0.185 116 H C -0.581 174.774 175.328 0.045 0.000 0.992 116 H CA 0.964 57.040 56.048 0.047 0.000 1.216 116 H CB -1.544 28.241 29.762 0.039 0.000 1.055 116 H HN 0.525 nan 8.280 nan 0.000 0.351 117 E N 1.664 121.927 120.200 0.104 0.000 2.392 117 E HA 0.125 4.475 4.350 -0.001 0.000 0.264 117 E C 0.436 177.088 176.600 0.088 0.000 1.024 117 E CA -0.335 56.117 56.400 0.088 0.000 0.903 117 E CB 0.631 30.371 29.700 0.067 0.000 0.963 117 E HN 0.114 nan 8.360 nan 0.000 0.432 118 R N 4.172 124.716 120.500 0.074 0.000 2.368 118 R HA 0.474 4.814 4.340 -0.001 0.000 0.302 118 R C 0.151 176.500 176.300 0.081 0.000 1.002 118 R CA -0.249 55.892 56.100 0.069 0.000 0.929 118 R CB 0.956 31.267 30.300 0.018 0.000 1.073 118 R HN 0.656 nan 8.270 nan 0.000 0.464 119 M N -0.080 119.603 119.600 0.139 0.000 2.895 119 M HA 0.513 4.993 4.480 -0.001 0.000 0.271 119 M C -3.098 173.349 176.300 0.245 0.000 1.174 119 M CA -2.164 53.219 55.300 0.139 0.000 0.816 119 M CB 2.469 35.124 32.600 0.093 0.000 1.647 119 M HN 0.062 nan 8.290 nan 0.000 0.506 120 P HA 0.238 nan 4.420 nan 0.000 0.274 120 P C 0.029 177.306 177.300 -0.039 0.000 1.246 120 P CA -0.410 62.773 63.100 0.138 0.000 0.795 120 P CB 0.397 32.140 31.700 0.072 0.000 1.006 121 F N 2.042 121.643 119.950 -0.581 0.000 2.027 121 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 121 F C 2.366 177.976 175.800 -0.317 0.000 1.129 121 F CA 2.804 60.355 58.000 -0.747 0.000 1.195 121 F CB -1.360 37.164 39.000 -0.793 0.000 0.960 121 F HN 0.337 nan 8.300 nan 0.000 0.485 122 S N 0.100 115.668 115.700 -0.220 0.000 2.380 122 S HA -0.277 4.192 4.470 -0.001 0.000 0.229 122 S C 2.031 176.507 174.600 -0.207 0.000 1.043 122 S CA 1.513 59.570 58.200 -0.238 0.000 1.038 122 S CB -0.743 62.397 63.200 -0.100 0.000 0.872 122 S HN 0.386 nan 8.310 nan 0.000 0.456 123 K N 0.890 121.214 120.400 -0.127 0.000 2.147 123 K HA 0.079 4.399 4.320 -0.001 0.000 0.205 123 K C 2.255 178.795 176.600 -0.101 0.000 1.049 123 K CA 1.107 57.346 56.287 -0.081 0.000 0.936 123 K CB -0.772 31.715 32.500 -0.023 0.000 0.722 123 K HN 0.460 nan 8.250 nan 0.000 0.446 124 V N 1.559 121.383 119.914 -0.150 0.000 2.302 124 V HA -0.164 3.955 4.120 -0.001 0.000 0.243 124 V C 2.219 178.175 176.094 -0.229 0.000 1.036 124 V CA 1.371 63.588 62.300 -0.138 0.000 1.020 124 V CB -0.394 31.382 31.823 -0.078 0.000 0.657 124 V HN 0.256 nan 8.190 nan 0.000 0.453 125 K N 0.567 120.709 120.400 -0.429 0.000 2.127 125 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 125 K C 2.245 178.713 176.600 -0.220 0.000 1.047 125 K CA 1.737 57.781 56.287 -0.405 0.000 0.927 125 K CB -0.441 31.728 32.500 -0.552 0.000 0.716 125 K HN 0.504 nan 8.250 nan 0.000 0.450 126 A N 1.451 124.162 122.820 -0.181 0.000 1.854 126 A HA -0.132 4.188 4.320 -0.001 0.000 0.214 126 A C 2.113 179.656 177.584 -0.069 0.000 1.192 126 A CA 0.996 52.969 52.037 -0.106 0.000 0.611 126 A CB -0.593 18.355 19.000 -0.087 0.000 0.832 126 A HN 0.237 nan 8.150 nan 0.000 0.442 127 L N 0.066 121.252 121.223 -0.062 0.000 2.043 127 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 127 L C 2.369 179.231 176.870 -0.014 0.000 1.075 127 L CA 2.242 57.066 54.840 -0.026 0.000 0.752 127 L CB -0.969 41.081 42.059 -0.015 0.000 0.891 127 L HN 0.468 nan 8.230 nan 0.000 0.432 128 c N -1.512 117.057 118.600 -0.051 0.000 2.450 128 c HA -0.070 4.499 4.570 -0.001 0.000 0.279 128 c C 3.183 177.261 174.090 -0.019 0.000 1.335 128 c CA 1.012 57.307 56.329 -0.056 0.000 1.749 128 c CB -0.977 41.457 42.510 -0.126 0.000 1.963 128 c HN 0.751 nan 8.230 nan 0.000 0.501 129 S N 0.379 116.058 115.700 -0.035 0.000 2.383 129 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 129 S C 1.920 176.532 174.600 0.020 0.000 1.026 129 S CA 1.604 59.796 58.200 -0.013 0.000 0.981 129 S CB -0.424 62.753 63.200 -0.039 0.000 0.818 129 S HN 0.739 nan 8.310 nan 0.000 0.472 130 E N 0.058 120.268 120.200 0.017 0.000 2.268 130 E HA -0.041 4.308 4.350 -0.001 0.000 0.195 130 E C 1.345 177.978 176.600 0.055 0.000 0.995 130 E CA 0.742 57.158 56.400 0.026 0.000 0.836 130 E CB -0.055 29.655 29.700 0.016 0.000 0.763 130 E HN 0.553 nan 8.360 nan 0.000 0.491 131 L N 0.224 121.510 121.223 0.106 0.000 2.628 131 L HA 0.177 4.517 4.340 -0.001 0.000 0.229 131 L C 0.184 177.205 176.870 0.253 0.000 1.137 131 L CA -0.177 54.771 54.840 0.180 0.000 0.909 131 L CB 0.249 42.502 42.059 0.322 0.000 1.137 131 L HN 0.055 nan 8.230 nan 0.000 0.470 132 R N -1.222 119.383 120.500 0.176 0.000 3.951 132 R HA -0.138 4.202 4.340 -0.001 0.000 0.352 132 R C 0.398 176.855 176.300 0.261 0.000 1.178 132 R CA 0.784 56.982 56.100 0.163 0.000 0.949 132 R CB -2.719 27.652 30.300 0.119 0.000 1.452 132 R HN 0.462 nan 8.270 nan 0.000 0.540 133 G N -0.943 108.022 108.800 0.274 0.000 2.828 133 G HA2 0.715 4.675 3.960 -0.001 0.000 0.244 133 G HA3 0.715 4.675 3.960 -0.001 0.000 0.244 133 G C -0.501 174.323 174.900 -0.128 0.000 1.365 133 G CA 0.185 45.267 45.100 -0.030 0.000 1.041 133 G HN 0.067 nan 8.290 nan 0.000 0.560 134 T N -1.441 112.961 114.554 -0.254 0.000 2.812 134 T HA 0.434 4.784 4.350 -0.001 0.000 0.294 134 T C -0.601 174.005 174.700 -0.156 0.000 1.159 134 T CA -0.370 61.643 62.100 -0.145 0.000 1.008 134 T CB 1.754 70.576 68.868 -0.077 0.000 1.289 134 T HN 0.335 nan 8.240 nan 0.000 0.514 135 V N 2.144 122.009 119.914 -0.081 0.000 2.521 135 V HA 0.445 4.565 4.120 -0.001 0.000 0.286 135 V C 0.962 177.060 176.094 0.006 0.000 1.034 135 V CA -0.702 61.579 62.300 -0.031 0.000 1.045 135 V CB 0.438 32.288 31.823 0.046 0.000 0.974 135 V HN 1.099 nan 8.190 nan 0.000 0.480 136 A N 6.875 129.693 122.820 -0.003 0.000 2.584 136 A HA 0.260 4.579 4.320 -0.001 0.000 0.239 136 A C -0.105 177.484 177.584 0.009 0.000 1.043 136 A CA 0.519 52.574 52.037 0.029 0.000 0.756 136 A CB -0.331 18.581 19.000 -0.147 0.000 0.963 136 A HN 0.755 nan 8.150 nan 0.000 0.511 137 I N 5.512 126.143 120.570 0.102 0.000 2.439 137 I HA 0.301 4.471 4.170 -0.001 0.000 0.283 137 I C -2.331 173.867 176.117 0.135 0.000 1.023 137 I CA -1.989 59.382 61.300 0.117 0.000 1.100 137 I CB 2.598 40.706 38.000 0.181 0.000 1.238 137 I HN 0.492 nan 8.210 nan 0.000 0.445 138 P HA 0.381 nan 4.420 nan 0.000 0.297 138 P C -0.349 177.136 177.300 0.309 0.000 1.319 138 P CA -0.574 62.629 63.100 0.171 0.000 0.810 138 P CB 1.738 33.550 31.700 0.187 0.000 0.947 139 R N 2.229 122.798 120.500 0.116 0.000 2.308 139 R HA 0.138 4.477 4.340 -0.001 0.000 0.202 139 R C 0.277 176.255 176.300 -0.537 0.000 0.898 139 R CA 0.326 56.455 56.100 0.049 0.000 1.046 139 R CB 0.268 30.576 30.300 0.013 0.000 1.026 139 R HN 0.655 nan 8.270 nan 0.000 0.512 140 N N -2.417 115.847 118.700 -0.727 0.000 2.972 140 N HA 0.241 4.980 4.740 -0.001 0.000 0.262 140 N C 0.146 175.250 175.510 -0.676 0.000 1.478 140 N CA -0.319 52.127 53.050 -1.007 0.000 0.841 140 N CB 0.356 38.604 38.487 -0.397 0.000 1.512 140 N HN -0.211 nan 8.380 nan 0.000 0.548 141 A N -0.478 122.118 122.820 -0.374 0.000 1.940 141 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 141 A C 1.802 179.365 177.584 -0.035 0.000 1.176 141 A CA 1.963 53.955 52.037 -0.075 0.000 0.631 141 A CB -1.071 17.917 19.000 -0.021 0.000 0.814 141 A HN 0.852 nan 8.150 nan 0.000 0.446 142 E N 0.122 120.292 120.200 -0.051 0.000 2.007 142 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 142 E C 1.829 178.458 176.600 0.050 0.000 0.999 142 E CA 1.478 57.882 56.400 0.007 0.000 0.811 142 E CB -0.350 29.356 29.700 0.009 0.000 0.762 142 E HN 0.694 nan 8.360 nan 0.000 0.450 143 E N 0.187 120.422 120.200 0.058 0.000 2.171 143 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 143 E C 1.945 178.557 176.600 0.021 0.000 0.997 143 E CA 1.289 57.777 56.400 0.148 0.000 0.810 143 E CB -0.190 29.614 29.700 0.174 0.000 0.738 143 E HN 0.292 nan 8.360 nan 0.000 0.467 144 N N 0.949 119.673 118.700 0.039 0.000 2.080 144 N HA -0.173 4.566 4.740 -0.001 0.000 0.189 144 N C 1.696 177.217 175.510 0.019 0.000 1.036 144 N CA 1.287 54.383 53.050 0.077 0.000 0.846 144 N CB 0.065 38.679 38.487 0.211 0.000 1.015 144 N HN -0.066 nan 8.380 nan 0.000 0.423 145 K N -0.141 120.280 120.400 0.035 0.000 2.147 145 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 145 K C 1.798 178.413 176.600 0.024 0.000 1.049 145 K CA 1.049 57.353 56.287 0.028 0.000 0.936 145 K CB -0.178 32.342 32.500 0.033 0.000 0.722 145 K HN 0.265 nan 8.250 nan 0.000 0.446 146 A N 1.547 124.395 122.820 0.047 0.000 1.841 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 146 A C 2.061 179.654 177.584 0.013 0.000 1.199 146 A CA 1.776 53.881 52.037 0.114 0.000 0.621 146 A CB -0.771 18.419 19.000 0.317 0.000 0.835 146 A HN 0.314 nan 8.150 nan 0.000 0.445 147 I N -0.430 119.986 120.570 -0.256 0.000 2.068 147 I HA -0.401 3.768 4.170 -0.001 0.000 0.238 147 I C 2.877 178.908 176.117 -0.143 0.000 1.046 147 I CA 2.184 63.245 61.300 -0.400 0.000 1.306 147 I CB -0.505 37.130 38.000 -0.607 0.000 1.023 147 I HN 0.615 nan 8.210 nan 0.000 0.399 148 Q N 0.982 120.728 119.800 -0.089 0.000 2.197 148 Q HA -0.305 4.034 4.340 -0.001 0.000 0.211 148 Q C 1.793 177.795 176.000 0.003 0.000 0.993 148 Q CA 2.214 58.001 55.803 -0.026 0.000 0.883 148 Q CB -0.121 28.619 28.738 0.004 0.000 0.916 148 Q HN 0.590 nan 8.270 nan 0.000 0.418 149 E N -0.890 119.319 120.200 0.016 0.000 2.435 149 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 149 E C 1.815 178.450 176.600 0.060 0.000 1.029 149 E CA 0.532 56.955 56.400 0.039 0.000 0.865 149 E CB 0.484 30.211 29.700 0.045 0.000 0.833 149 E HN 0.195 nan 8.360 nan 0.000 0.510 150 V N 0.700 120.646 119.914 0.053 0.000 2.500 150 V HA -0.081 4.039 4.120 -0.001 0.000 0.243 150 V C 2.156 178.298 176.094 0.080 0.000 1.039 150 V CA 1.603 63.945 62.300 0.071 0.000 1.053 150 V CB -0.140 31.720 31.823 0.062 0.000 0.695 150 V HN 0.280 nan 8.190 nan 0.000 0.463 151 A N -0.907 121.939 122.820 0.043 0.000 1.872 151 A HA -0.123 4.196 4.320 -0.001 0.000 0.214 151 A C 1.834 179.511 177.584 0.155 0.000 1.187 151 A CA 1.897 53.974 52.037 0.067 0.000 0.614 151 A CB -0.134 18.871 19.000 0.007 0.000 0.826 151 A HN 0.430 nan 8.150 nan 0.000 0.442 152 K N -2.072 118.387 120.400 0.097 0.000 5.503 152 K HA -0.218 4.101 4.320 -0.001 0.000 0.447 152 K C 1.027 177.659 176.600 0.053 0.000 0.396 152 K CA 2.377 58.709 56.287 0.075 0.000 1.904 152 K CB -2.828 29.720 32.500 0.081 0.000 0.786 152 K HN 0.826 nan 8.250 nan 0.000 0.639 153 T N -0.566 114.033 114.554 0.074 0.000 2.920 153 T HA 0.504 4.854 4.350 -0.001 0.000 0.292 153 T C 0.574 175.294 174.700 0.034 0.000 1.093 153 T CA 0.174 62.306 62.100 0.054 0.000 0.944 153 T CB 1.511 70.423 68.868 0.074 0.000 1.605 153 T HN 0.421 nan 8.240 nan 0.000 0.590 154 S N -0.259 115.460 115.700 0.031 0.000 2.585 154 S HA 0.744 5.213 4.470 -0.001 0.000 0.277 154 S C -0.385 174.190 174.600 -0.042 0.000 1.241 154 S CA -0.484 57.701 58.200 -0.026 0.000 1.041 154 S CB 0.636 63.811 63.200 -0.043 0.000 0.987 154 S HN 1.432 nan 8.310 nan 0.000 0.512 155 A N 1.834 124.567 122.820 -0.146 0.000 2.572 155 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 155 A C -0.864 176.590 177.584 -0.216 0.000 1.072 155 A CA -0.921 51.041 52.037 -0.124 0.000 0.691 155 A CB 0.609 19.588 19.000 -0.036 0.000 1.291 155 A HN 0.742 nan 8.150 nan 0.000 0.404 156 F N 0.146 120.084 119.950 -0.020 0.000 2.440 156 F HA 0.543 5.069 4.527 -0.000 0.000 0.323 156 F C 0.457 176.205 175.800 -0.087 0.000 1.192 156 F CA 0.480 58.449 58.000 -0.051 0.000 1.252 156 F CB 0.664 39.758 39.000 0.157 0.000 1.214 156 F HN 0.363 nan 8.300 nan 0.000 0.578 157 L N 0.229 121.509 121.223 0.095 0.000 2.354 157 L HA 0.445 4.785 4.340 -0.001 0.000 0.264 157 L C 0.710 177.635 176.870 0.091 0.000 1.008 157 L CA -1.001 53.809 54.840 -0.049 0.000 0.819 157 L CB 1.777 43.617 42.059 -0.366 0.000 1.339 157 L HN 0.707 nan 8.230 nan 0.000 0.420 158 G N 2.538 111.414 108.800 0.127 0.000 3.324 158 G HA2 0.256 4.216 3.960 -0.001 0.000 0.232 158 G HA3 0.256 4.216 3.960 -0.001 0.000 0.232 158 G C 0.067 175.075 174.900 0.180 0.000 1.213 158 G CA 0.269 45.509 45.100 0.233 0.000 1.637 158 G HN 0.350 nan 8.290 nan 0.000 0.572 159 I N 0.650 121.240 120.570 0.035 0.000 2.545 159 I HA 0.534 4.704 4.170 -0.001 0.000 0.292 159 I C -0.034 176.071 176.117 -0.020 0.000 1.040 159 I CA -0.699 60.576 61.300 -0.041 0.000 1.068 159 I CB 2.606 40.468 38.000 -0.230 0.000 1.251 159 I HN 0.138 nan 8.210 nan 0.000 0.424 160 T N -0.021 114.567 114.554 0.057 0.000 2.821 160 T HA 0.338 4.688 4.350 -0.001 0.000 0.306 160 T C -0.834 173.789 174.700 -0.127 0.000 1.313 160 T CA -0.705 61.398 62.100 0.005 0.000 1.012 160 T CB 2.171 70.976 68.868 -0.105 0.000 1.298 160 T HN 0.696 nan 8.240 nan 0.000 0.502 161 D N -0.567 119.562 120.400 -0.451 0.000 2.623 161 D HA 0.174 4.813 4.640 -0.001 0.000 0.252 161 D C 0.696 176.782 176.300 -0.356 0.000 1.294 161 D CA -0.363 53.237 54.000 -0.667 0.000 0.824 161 D CB 0.165 39.995 40.800 -1.617 0.000 1.070 161 D HN 0.736 nan 8.370 nan 0.000 0.487 162 E N 0.417 120.493 120.200 -0.206 0.000 2.035 162 E HA -0.195 4.155 4.350 -0.001 0.000 0.204 162 E C 2.015 178.556 176.600 -0.099 0.000 1.025 162 E CA 1.986 58.315 56.400 -0.118 0.000 0.835 162 E CB 0.080 29.750 29.700 -0.051 0.000 0.764 162 E HN 0.088 nan 8.360 nan 0.000 0.457 163 V N 0.313 120.180 119.914 -0.078 0.000 2.255 163 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 163 V C 1.101 177.153 176.094 -0.070 0.000 1.051 163 V CA 1.784 64.050 62.300 -0.056 0.000 1.018 163 V CB -0.315 31.488 31.823 -0.034 0.000 0.641 163 V HN 0.224 nan 8.190 nan 0.000 0.445 164 T N 0.352 114.847 114.554 -0.097 0.000 2.892 164 T HA 0.347 4.697 4.350 -0.001 0.000 0.311 164 T C -0.541 174.067 174.700 -0.153 0.000 1.033 164 T CA -0.343 61.701 62.100 -0.094 0.000 0.991 164 T CB 1.491 70.323 68.868 -0.061 0.000 0.981 164 T HN 0.347 nan 8.240 nan 0.000 0.457 165 E N 1.997 122.112 120.200 -0.142 0.000 2.465 165 E HA 0.369 4.719 4.350 -0.001 0.000 0.260 165 E C 1.324 177.832 176.600 -0.153 0.000 0.980 165 E CA 1.445 57.737 56.400 -0.180 0.000 0.927 165 E CB -0.173 29.458 29.700 -0.116 0.000 0.934 165 E HN 0.897 nan 8.360 nan 0.000 0.459 166 G N 3.786 112.457 108.800 -0.215 0.000 2.157 166 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.248 166 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.248 166 G C 0.121 175.035 174.900 0.023 0.000 0.979 166 G CA 0.380 45.454 45.100 -0.044 0.000 0.650 166 G HN 0.610 nan 8.290 nan 0.000 0.529 167 Q N -0.020 119.716 119.800 -0.107 0.000 3.429 167 Q HA 0.572 4.911 4.340 -0.001 0.000 0.237 167 Q C -0.428 175.547 176.000 -0.042 0.000 0.932 167 Q CA -0.936 54.877 55.803 0.016 0.000 0.731 167 Q CB 0.021 28.758 28.738 -0.003 0.000 1.383 167 Q HN 0.143 nan 8.270 nan 0.000 0.446 168 F N 2.251 122.229 119.950 0.047 0.000 2.563 168 F HA 0.195 4.722 4.527 -0.001 0.000 0.363 168 F C 0.673 176.429 175.800 -0.073 0.000 1.123 168 F CA 0.473 58.479 58.000 0.010 0.000 1.307 168 F CB 0.481 39.529 39.000 0.080 0.000 1.115 168 F HN 0.346 nan 8.300 nan 0.000 0.592 169 M N 2.681 122.299 119.600 0.030 0.000 2.572 169 M HA 0.339 4.818 4.480 -0.001 0.000 0.299 169 M C -1.062 175.203 176.300 -0.059 0.000 1.205 169 M CA -1.085 54.200 55.300 -0.025 0.000 0.876 169 M CB 1.820 34.442 32.600 0.038 0.000 1.728 169 M HN 0.409 nan 8.290 nan 0.000 0.458 170 Y N -0.031 120.333 120.300 0.107 0.000 2.309 170 Y HA 0.214 4.764 4.550 -0.001 0.000 0.327 170 Y C 1.656 177.607 175.900 0.084 0.000 1.172 170 Y CA -0.500 57.656 58.100 0.092 0.000 1.280 170 Y CB 0.578 39.087 38.460 0.082 0.000 1.234 170 Y HN 0.530 nan 8.280 nan 0.000 0.512 171 V N -1.116 118.943 119.914 0.241 0.000 2.867 171 V HA -0.212 3.907 4.120 -0.001 0.000 0.260 171 V C 1.376 177.547 176.094 0.128 0.000 1.099 171 V CA 2.084 64.484 62.300 0.166 0.000 1.122 171 V CB -1.370 30.540 31.823 0.145 0.000 0.708 171 V HN 0.970 nan 8.190 nan 0.000 0.490 172 T N -2.625 112.022 114.554 0.155 0.000 3.107 172 T HA 0.519 4.869 4.350 -0.001 0.000 0.249 172 T C 0.999 175.760 174.700 0.101 0.000 1.096 172 T CA 0.573 62.730 62.100 0.094 0.000 1.012 172 T CB -0.284 68.616 68.868 0.054 0.000 0.977 172 T HN 1.919 nan 8.240 nan 0.000 0.527 173 G N -0.602 108.294 108.800 0.160 0.000 2.587 173 G HA2 0.449 4.409 3.960 -0.001 0.000 0.686 173 G HA3 0.449 4.409 3.960 -0.001 0.000 0.686 173 G C 0.000 175.037 174.900 0.227 0.000 1.236 173 G CA -0.461 44.728 45.100 0.149 0.000 0.820 173 G HN 1.890 nan 8.290 nan 0.000 0.645 174 G N 0.049 108.969 108.800 0.201 0.000 2.767 174 G HA2 0.253 4.212 3.960 -0.001 0.000 0.686 174 G HA3 0.253 4.212 3.960 -0.001 0.000 0.686 174 G C 0.051 175.144 174.900 0.322 0.000 1.213 174 G CA 0.263 45.510 45.100 0.246 0.000 0.803 174 G HN 1.264 nan 8.290 nan 0.000 0.603 175 R N 0.533 121.165 120.500 0.220 0.000 2.643 175 R HA 0.312 4.651 4.340 -0.001 0.000 0.270 175 R C 0.861 177.305 176.300 0.240 0.000 1.061 175 R CA -0.680 55.520 56.100 0.166 0.000 1.107 175 R CB 0.354 30.736 30.300 0.135 0.000 0.999 175 R HN 0.433 nan 8.270 nan 0.000 0.460 176 L N 1.685 122.925 121.223 0.029 0.000 2.506 176 L HA -0.058 4.282 4.340 -0.001 0.000 0.281 176 L C 1.412 178.445 176.870 0.272 0.000 1.228 176 L CA 1.313 56.144 54.840 -0.014 0.000 0.850 176 L CB 0.753 42.758 42.059 -0.090 0.000 1.110 176 L HN 0.857 nan 8.230 nan 0.000 0.496 177 T N -0.032 114.778 114.554 0.426 0.000 3.200 177 T HA 0.314 4.664 4.350 -0.001 0.000 0.284 177 T C -0.467 174.422 174.700 0.315 0.000 1.009 177 T CA -0.330 61.947 62.100 0.297 0.000 0.907 177 T CB -0.373 68.644 68.868 0.248 0.000 1.120 177 T HN 0.436 nan 8.240 nan 0.000 0.534 178 Y N 0.847 121.222 120.300 0.125 0.000 2.452 178 Y HA 0.504 5.054 4.550 -0.000 0.000 0.323 178 Y C -1.371 174.438 175.900 -0.152 0.000 1.244 178 Y CA -0.852 57.247 58.100 -0.002 0.000 1.158 178 Y CB 0.863 39.341 38.460 0.031 0.000 1.332 178 Y HN 0.249 nan 8.280 nan 0.000 0.456 179 S N 3.278 118.170 115.700 -1.347 0.000 2.740 179 S HA 0.684 5.154 4.470 -0.001 0.000 0.300 179 S C -1.218 171.970 174.600 -2.353 0.000 1.147 179 S CA -0.445 56.582 58.200 -1.954 0.000 0.871 179 S CB 2.113 64.603 63.200 -1.183 0.000 1.173 179 S HN 0.863 nan 8.310 nan 0.000 0.510 180 N N -0.488 116.635 118.700 -2.629 0.000 2.471 180 N HA 0.228 4.967 4.740 -0.001 0.000 0.264 180 N C -1.645 173.246 175.510 -1.031 0.000 1.493 180 N CA -0.482 51.593 53.050 -1.625 0.000 0.932 180 N CB -0.139 37.454 38.487 -1.490 0.000 1.405 180 N HN 0.714 nan 8.380 nan 0.000 0.505 181 W N 1.454 122.393 121.300 -0.602 0.000 2.226 181 W HA 0.078 4.738 4.660 -0.001 0.000 0.352 181 W C 1.333 177.754 176.519 -0.164 0.000 1.277 181 W CA -0.325 56.893 57.345 -0.212 0.000 1.305 181 W CB 0.549 29.903 29.460 -0.177 0.000 1.193 181 W HN 0.005 nan 8.180 nan 0.000 0.596 182 K N 1.813 122.348 120.400 0.226 0.000 2.140 182 K HA 0.119 4.439 4.320 -0.001 0.000 0.237 182 K C -0.136 176.495 176.600 0.052 0.000 1.045 182 K CA -0.353 55.987 56.287 0.089 0.000 0.896 182 K CB 0.411 32.958 32.500 0.079 0.000 1.122 182 K HN 0.300 nan 8.250 nan 0.000 0.503 183 K N 0.925 121.330 120.400 0.008 0.000 2.237 183 K HA -0.006 4.314 4.320 -0.001 0.000 0.270 183 K C -0.800 175.778 176.600 -0.037 0.000 1.015 183 K CA 0.475 56.753 56.287 -0.015 0.000 0.949 183 K CB 0.367 32.854 32.500 -0.021 0.000 0.976 183 K HN 0.702 nan 8.250 nan 0.000 0.472 184 D N 0.991 121.355 120.400 -0.060 0.000 3.090 184 D HA -0.143 4.497 4.640 -0.001 0.000 0.215 184 D C -0.752 175.466 176.300 -0.137 0.000 1.140 184 D CA 1.094 55.041 54.000 -0.088 0.000 0.937 184 D CB -0.380 40.377 40.800 -0.072 0.000 1.108 184 D HN 0.556 nan 8.370 nan 0.000 0.420 185 E N 0.126 120.221 120.200 -0.175 0.000 2.244 185 E HA 0.471 4.821 4.350 -0.001 0.000 0.266 185 E C -2.191 173.944 176.600 -0.774 0.000 0.914 185 E CA -1.552 54.645 56.400 -0.339 0.000 0.794 185 E CB 2.057 31.677 29.700 -0.134 0.000 1.210 185 E HN 0.008 nan 8.360 nan 0.000 0.414 186 P HA 0.180 nan 4.420 nan 0.000 0.281 186 P C -0.060 176.999 177.300 -0.403 0.000 1.249 186 P CA -0.217 62.319 63.100 -0.941 0.000 0.810 186 P CB 0.970 31.872 31.700 -1.330 0.000 1.008 187 N N 0.175 118.748 118.700 -0.212 0.000 2.257 187 N HA -0.021 4.718 4.740 -0.001 0.000 0.200 187 N C 0.180 175.675 175.510 -0.026 0.000 1.163 187 N CA 0.177 53.164 53.050 -0.104 0.000 0.891 187 N CB -0.790 37.649 38.487 -0.080 0.000 1.067 187 N HN 0.308 nan 8.380 nan 0.000 0.497 188 D N 0.749 121.151 120.400 0.003 0.000 2.772 188 D HA -0.258 4.381 4.640 -0.001 0.000 0.233 188 D C -0.484 175.859 176.300 0.071 0.000 1.143 188 D CA 0.522 54.542 54.000 0.034 0.000 0.700 188 D CB -2.372 38.432 40.800 0.006 0.000 1.076 188 D HN 0.682 nan 8.370 nan 0.000 0.430 189 H N -0.726 118.331 119.070 -0.022 0.000 3.134 189 H HA 0.212 4.768 4.556 -0.001 0.000 0.326 189 H C 1.749 177.073 175.328 -0.006 0.000 1.017 189 H CA 1.357 57.396 56.048 -0.015 0.000 1.359 189 H CB 0.122 29.878 29.762 -0.011 0.000 1.300 189 H HN 0.492 nan 8.280 nan 0.000 0.596 190 G N 2.847 111.570 108.800 -0.127 0.000 2.661 190 G HA2 -0.484 3.475 3.960 -0.001 0.000 0.327 190 G HA3 -0.484 3.475 3.960 -0.001 0.000 0.327 190 G C 1.249 176.072 174.900 -0.127 0.000 1.320 190 G CA 0.974 45.931 45.100 -0.238 0.000 0.997 190 G HN 0.732 nan 8.290 nan 0.000 0.543 191 S N 0.172 115.789 115.700 -0.139 0.000 2.400 191 S HA 0.204 4.674 4.470 -0.001 0.000 0.234 191 S C 1.282 175.848 174.600 -0.055 0.000 1.049 191 S CA 2.485 60.638 58.200 -0.078 0.000 1.039 191 S CB -0.757 62.400 63.200 -0.071 0.000 0.856 191 S HN 2.658 nan 8.310 nan 0.000 0.465 192 G N -0.677 108.088 108.800 -0.059 0.000 2.318 192 G HA2 0.326 4.286 3.960 -0.001 0.000 0.302 192 G HA3 0.326 4.286 3.960 -0.001 0.000 0.302 192 G C -1.705 173.189 174.900 -0.010 0.000 1.633 192 G CA -0.811 44.271 45.100 -0.030 0.000 0.965 192 G HN 0.211 nan 8.290 nan 0.000 0.698 193 E N 0.451 120.657 120.200 0.010 0.000 2.502 193 E HA 0.323 4.673 4.350 -0.001 0.000 0.261 193 E C -0.824 175.805 176.600 0.049 0.000 0.974 193 E CA -0.606 55.822 56.400 0.046 0.000 0.795 193 E CB 1.452 31.196 29.700 0.073 0.000 1.385 193 E HN 0.331 nan 8.360 nan 0.000 0.400 194 D N 0.960 121.366 120.400 0.010 0.000 2.369 194 D HA 0.108 4.748 4.640 -0.001 0.000 0.211 194 D C -0.156 176.125 176.300 -0.031 0.000 1.077 194 D CA 0.210 54.178 54.000 -0.054 0.000 0.842 194 D CB 0.344 41.085 40.800 -0.099 0.000 0.947 194 D HN 0.245 nan 8.370 nan 0.000 0.509 195 c N -0.223 118.391 118.600 0.023 0.000 2.630 195 c HA 0.712 5.281 4.570 -0.001 0.000 0.346 195 c C -0.071 174.084 174.090 0.108 0.000 1.245 195 c CA -0.630 55.660 56.329 -0.065 0.000 1.804 195 c CB 2.097 44.519 42.510 -0.147 0.000 2.279 195 c HN -0.093 nan 8.230 nan 0.000 0.498 196 V N 1.442 121.363 119.914 0.013 0.000 2.656 196 V HA 0.704 4.824 4.120 -0.001 0.000 0.307 196 V C -0.187 175.792 176.094 -0.191 0.000 1.051 196 V CA -0.316 61.952 62.300 -0.053 0.000 0.893 196 V CB 2.103 33.775 31.823 -0.252 0.000 0.999 196 V HN 1.028 nan 8.190 nan 0.000 0.426 197 T N 1.660 116.044 114.554 -0.282 0.000 2.861 197 T HA 0.679 5.029 4.350 -0.001 0.000 0.287 197 T C -0.571 173.940 174.700 -0.315 0.000 1.003 197 T CA -0.438 61.408 62.100 -0.424 0.000 0.977 197 T CB 1.843 70.295 68.868 -0.693 0.000 0.996 197 T HN 0.633 nan 8.240 nan 0.000 0.448 198 I N 4.948 125.339 120.570 -0.298 0.000 2.337 198 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 198 I C 0.623 176.686 176.117 -0.090 0.000 1.046 198 I CA -0.551 60.661 61.300 -0.146 0.000 1.324 198 I CB 0.345 38.269 38.000 -0.127 0.000 1.409 198 I HN 0.753 nan 8.210 nan 0.000 0.494 199 V N 4.020 123.923 119.914 -0.018 0.000 5.985 199 V HA 0.439 4.559 4.120 -0.001 0.000 0.167 199 V C -0.186 175.913 176.094 0.008 0.000 1.424 199 V CA -0.127 62.160 62.300 -0.021 0.000 1.184 199 V CB -0.367 31.448 31.823 -0.014 0.000 1.929 199 V HN 0.677 nan 8.190 nan 0.000 0.348 200 D N 0.679 121.088 120.400 0.016 0.000 2.210 200 D HA 0.449 5.089 4.640 -0.001 0.000 0.249 200 D C -0.113 176.200 176.300 0.021 0.000 1.078 200 D CA 0.044 54.054 54.000 0.016 0.000 0.875 200 D CB 0.370 41.177 40.800 0.012 0.000 1.175 200 D HN 0.591 nan 8.370 nan 0.000 0.440 201 N N 1.593 120.303 118.700 0.017 0.000 2.850 201 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 201 N C 1.052 176.575 175.510 0.023 0.000 1.060 201 N CA 0.998 54.056 53.050 0.014 0.000 0.825 201 N CB -1.402 37.088 38.487 0.005 0.000 1.132 201 N HN 0.913 nan 8.380 nan 0.000 0.564 202 G N -0.293 108.532 108.800 0.042 0.000 2.166 202 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 202 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 202 G C 0.169 175.150 174.900 0.135 0.000 0.986 202 G CA 0.694 45.844 45.100 0.082 0.000 0.683 202 G HN 0.468 nan 8.290 nan 0.000 0.527 203 L N -0.651 120.625 121.223 0.089 0.000 2.461 203 L HA 0.399 4.739 4.340 -0.001 0.000 0.272 203 L C 0.707 177.744 176.870 0.279 0.000 1.197 203 L CA -0.590 54.304 54.840 0.090 0.000 0.836 203 L CB 0.298 42.384 42.059 0.046 0.000 1.105 203 L HN 0.152 nan 8.230 nan 0.000 0.477 204 W N 1.944 123.199 121.300 -0.075 0.000 2.438 204 W HA 0.395 5.055 4.660 -0.001 0.000 0.324 204 W C -0.067 176.574 176.519 0.204 0.000 1.119 204 W CA -0.862 56.449 57.345 -0.057 0.000 1.221 204 W CB 0.747 29.954 29.460 -0.421 0.000 1.253 204 W HN 0.320 nan 8.180 nan 0.000 0.555 205 N N 1.970 120.890 118.700 0.366 0.000 2.478 205 N HA 0.130 4.870 4.740 -0.001 0.000 0.291 205 N C -1.622 174.002 175.510 0.190 0.000 1.090 205 N CA -0.465 52.738 53.050 0.255 0.000 0.911 205 N CB 1.018 39.555 38.487 0.083 0.000 1.546 205 N HN 0.309 nan 8.380 nan 0.000 0.500 206 D N 2.882 123.380 120.400 0.163 0.000 2.383 206 D HA 0.248 4.887 4.640 -0.001 0.000 0.252 206 D C -0.007 176.345 176.300 0.087 0.000 1.166 206 D CA -0.059 54.030 54.000 0.149 0.000 0.879 206 D CB 0.854 41.735 40.800 0.134 0.000 1.164 206 D HN 0.431 nan 8.370 nan 0.000 0.462 207 I N 0.451 121.071 120.570 0.083 0.000 3.445 207 I HA 0.372 4.542 4.170 -0.001 0.000 0.303 207 I C -0.578 175.620 176.117 0.135 0.000 1.129 207 I CA -1.115 60.236 61.300 0.085 0.000 0.989 207 I CB 2.123 40.125 38.000 0.004 0.000 1.314 207 I HN 0.396 nan 8.210 nan 0.000 0.488 208 S N 1.006 116.801 115.700 0.159 0.000 2.523 208 S HA 0.154 4.623 4.470 -0.001 0.000 0.275 208 S C 0.952 175.686 174.600 0.223 0.000 1.281 208 S CA -0.460 57.825 58.200 0.141 0.000 1.050 208 S CB 0.393 63.654 63.200 0.103 0.000 0.937 208 S HN 0.718 nan 8.310 nan 0.000 0.492 209 c N 3.956 122.625 118.600 0.115 0.000 2.443 209 c HA 0.040 4.610 4.570 -0.001 0.000 0.290 209 c C 2.101 176.251 174.090 0.100 0.000 1.476 209 c CA 0.229 56.586 56.329 0.047 0.000 1.772 209 c CB -1.551 40.946 42.510 -0.022 0.000 1.714 209 c HN 0.826 nan 8.230 nan 0.000 0.562 210 Q N 0.205 120.089 119.800 0.140 0.000 2.352 210 Q HA 0.378 4.717 4.340 -0.001 0.000 0.212 210 Q C 0.978 177.078 176.000 0.167 0.000 0.888 210 Q CA 0.199 56.074 55.803 0.119 0.000 0.934 210 Q CB -0.152 28.628 28.738 0.070 0.000 1.093 210 Q HN 0.603 nan 8.270 nan 0.000 0.523 211 A N 0.246 123.223 122.820 0.262 0.000 2.425 211 A HA 0.447 4.767 4.320 -0.001 0.000 0.242 211 A C -0.022 177.714 177.584 0.254 0.000 1.077 211 A CA -0.200 51.964 52.037 0.212 0.000 0.781 211 A CB 0.449 19.607 19.000 0.264 0.000 1.020 211 A HN 0.124 nan 8.150 nan 0.000 0.494 212 S N 1.557 117.231 115.700 -0.044 0.000 2.438 212 S HA 0.543 5.012 4.470 -0.001 0.000 0.293 212 S C -0.420 173.944 174.600 -0.393 0.000 1.141 212 S CA -0.430 57.755 58.200 -0.025 0.000 1.080 212 S CB 0.109 63.294 63.200 -0.024 0.000 0.978 212 S HN 0.702 nan 8.310 nan 0.000 0.479 213 H N 0.499 119.673 119.070 0.174 0.000 2.949 213 H HA 0.352 4.908 4.556 -0.001 0.000 0.356 213 H C -0.195 175.179 175.328 0.077 0.000 1.212 213 H CA -0.689 55.315 56.048 -0.075 0.000 1.136 213 H CB 1.173 30.531 29.762 -0.673 0.000 1.869 213 H HN 0.375 nan 8.280 nan 0.000 0.556 214 T N 1.367 116.010 114.554 0.149 0.000 2.902 214 T HA 0.272 4.621 4.350 -0.001 0.000 0.301 214 T C 0.431 175.220 174.700 0.148 0.000 1.012 214 T CA -0.245 61.930 62.100 0.124 0.000 1.151 214 T CB 0.139 69.059 68.868 0.087 0.000 0.946 214 T HN 0.555 nan 8.240 nan 0.000 0.542 215 A N 3.410 126.300 122.820 0.116 0.000 2.328 215 A HA 0.587 4.907 4.320 -0.001 0.000 0.284 215 A C -0.316 177.280 177.584 0.021 0.000 1.160 215 A CA -0.546 51.549 52.037 0.096 0.000 0.818 215 A CB 0.387 19.426 19.000 0.065 0.000 1.087 215 A HN 0.689 nan 8.150 nan 0.000 0.504 216 V N 3.020 122.940 119.914 0.011 0.000 2.509 216 V HA 0.199 4.319 4.120 -0.001 0.000 0.289 216 V C -0.347 175.706 176.094 -0.068 0.000 1.026 216 V CA -0.726 61.552 62.300 -0.038 0.000 0.872 216 V CB 0.869 32.660 31.823 -0.054 0.000 1.017 216 V HN 1.046 nan 8.190 nan 0.000 0.436 217 c N 3.927 122.444 118.600 -0.137 0.000 2.398 217 c HA 0.717 5.287 4.570 -0.001 0.000 0.364 217 c C 0.478 174.278 174.090 -0.484 0.000 1.219 217 c CA -0.623 55.507 56.329 -0.332 0.000 2.312 217 c CB 0.572 42.808 42.510 -0.458 0.000 2.428 217 c HN 1.004 nan 8.230 nan 0.000 0.564 218 E N 0.696 120.550 120.200 -0.577 0.000 2.212 218 E HA 0.747 5.097 4.350 -0.001 0.000 0.268 218 E C -1.724 174.337 176.600 -0.899 0.000 0.902 218 E CA -0.408 55.657 56.400 -0.558 0.000 0.779 218 E CB 1.105 30.774 29.700 -0.053 0.000 1.172 218 E HN 0.463 nan 8.360 nan 0.000 0.409 219 F N 1.002 120.719 119.950 -0.389 0.000 2.551 219 F HA 0.409 4.935 4.527 -0.001 0.000 0.316 219 F C -2.195 173.605 175.800 -0.000 0.000 1.089 219 F CA -2.782 55.137 58.000 -0.135 0.000 0.915 219 F CB 1.591 40.579 39.000 -0.019 0.000 1.186 219 F HN 0.340 nan 8.300 nan 0.000 0.456 220 P HA -0.036 nan 4.420 nan 0.000 0.263 220 P C -0.387 177.000 177.300 0.146 0.000 1.162 220 P CA 0.314 63.495 63.100 0.135 0.000 0.758 220 P CB 0.309 32.083 31.700 0.123 0.000 0.773 221 A N 0.000 122.863 122.820 0.072 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 221 A CA 0.000 52.069 52.037 0.054 0.000 0.836 221 A CB 0.000 19.012 19.000 0.021 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486