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 1kwu_1_B 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 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.142 121.711 120.570 -0.002 0.000 2.113 74 I HA -0.343 3.829 4.170 0.004 0.000 0.242 74 I C 2.310 178.426 176.117 -0.002 0.000 1.064 74 I CA 2.360 63.659 61.300 -0.002 0.000 1.320 74 I CB -0.390 37.609 38.000 -0.002 0.000 1.028 74 I HN 0.510 nan 8.210 nan 0.000 0.406 75 E N 0.292 120.491 120.200 -0.002 0.000 2.110 75 E HA -0.152 4.200 4.350 0.004 0.000 0.193 75 E C 2.173 178.772 176.600 -0.002 0.000 0.988 75 E CA 1.064 57.463 56.400 -0.002 0.000 0.804 75 E CB -0.218 29.480 29.700 -0.002 0.000 0.745 75 E HN 0.316 nan 8.360 nan 0.000 0.458 76 V N 0.907 120.820 119.914 -0.002 0.000 2.379 76 V HA -0.225 3.897 4.120 0.004 0.000 0.245 76 V C 2.253 178.346 176.094 -0.003 0.000 1.044 76 V CA 1.676 63.975 62.300 -0.002 0.000 1.036 76 V CB -0.356 31.466 31.823 -0.002 0.000 0.664 76 V HN 0.190 nan 8.190 nan 0.000 0.453 77 K N -0.279 120.119 120.400 -0.003 0.000 2.097 77 K HA -0.180 4.143 4.320 0.004 0.000 0.205 77 K C 2.145 178.743 176.600 -0.003 0.000 1.050 77 K CA 1.346 57.632 56.287 -0.003 0.000 0.938 77 K CB -0.158 32.340 32.500 -0.002 0.000 0.718 77 K HN 0.309 nan 8.250 nan 0.000 0.442 78 L N 0.901 122.122 121.223 -0.003 0.000 2.056 78 L HA -0.066 4.276 4.340 0.004 0.000 0.207 78 L C 2.178 179.047 176.870 -0.003 0.000 1.078 78 L CA 1.965 56.804 54.840 -0.003 0.000 0.749 78 L CB -0.685 41.372 42.059 -0.002 0.000 0.901 78 L HN 0.200 nan 8.230 nan 0.000 0.433 79 A N -0.581 122.237 122.820 -0.003 0.000 1.902 79 A HA -0.245 4.077 4.320 0.004 0.000 0.217 79 A C 2.103 179.685 177.584 -0.004 0.000 1.181 79 A CA 2.083 54.118 52.037 -0.003 0.000 0.623 79 A CB -0.967 18.031 19.000 -0.003 0.000 0.818 79 A HN 0.674 nan 8.150 nan 0.000 0.443 80 N N -0.884 117.814 118.700 -0.004 0.000 2.223 80 N HA -0.092 4.650 4.740 0.004 0.000 0.185 80 N C 1.781 177.288 175.510 -0.004 0.000 1.016 80 N CA 1.421 54.469 53.050 -0.004 0.000 0.863 80 N CB -0.216 38.269 38.487 -0.004 0.000 0.983 80 N HN 0.475 nan 8.380 nan 0.000 0.429 81 M N 0.591 120.189 119.600 -0.004 0.000 2.254 81 M HA -0.074 4.408 4.480 0.004 0.000 0.265 81 M C 1.567 177.865 176.300 -0.004 0.000 1.066 81 M CA 1.219 56.516 55.300 -0.004 0.000 1.123 81 M CB 0.065 32.663 32.600 -0.004 0.000 1.388 81 M HN 0.118 nan 8.290 nan 0.000 0.425 82 E N 0.395 120.593 120.200 -0.004 0.000 2.150 82 E HA -0.126 4.227 4.350 0.004 0.000 0.193 82 E C 2.033 178.630 176.600 -0.005 0.000 0.985 82 E CA 1.115 57.512 56.400 -0.004 0.000 0.814 82 E CB -0.102 29.596 29.700 -0.004 0.000 0.752 82 E HN 0.498 nan 8.360 nan 0.000 0.466 83 A N 1.491 124.308 122.820 -0.005 0.000 1.929 83 A HA -0.156 4.166 4.320 0.004 0.000 0.216 83 A C 1.969 179.549 177.584 -0.006 0.000 1.176 83 A CA 0.915 52.948 52.037 -0.006 0.000 0.628 83 A CB -0.098 18.899 19.000 -0.006 0.000 0.816 83 A HN 0.038 nan 8.150 nan 0.000 0.444 84 E N 0.099 120.296 120.200 -0.006 0.000 2.106 84 E HA -0.121 4.232 4.350 0.004 0.000 0.192 84 E C 1.953 178.549 176.600 -0.007 0.000 0.984 84 E CA 0.964 57.361 56.400 -0.006 0.000 0.806 84 E CB -0.347 29.350 29.700 -0.006 0.000 0.750 84 E HN 0.726 nan 8.360 nan 0.000 0.458 85 I N 1.403 121.970 120.570 -0.006 0.000 2.226 85 I HA -0.282 3.890 4.170 0.004 0.000 0.245 85 I C 1.955 178.068 176.117 -0.007 0.000 1.100 85 I CA 1.041 62.337 61.300 -0.006 0.000 1.374 85 I CB -0.356 37.641 38.000 -0.005 0.000 1.057 85 I HN 0.108 nan 8.210 nan 0.000 0.413 86 N N -0.100 118.596 118.700 -0.007 0.000 2.120 86 N HA -0.156 4.586 4.740 0.004 0.000 0.188 86 N C 1.674 177.179 175.510 -0.009 0.000 1.024 86 N CA 1.730 54.776 53.050 -0.008 0.000 0.852 86 N CB -0.078 38.405 38.487 -0.007 0.000 1.003 86 N HN 0.281 nan 8.380 nan 0.000 0.424 87 T N 1.247 115.796 114.554 -0.009 0.000 2.746 87 T HA -0.086 4.266 4.350 0.004 0.000 0.267 87 T C 1.824 176.517 174.700 -0.012 0.000 1.039 87 T CA 0.602 62.696 62.100 -0.011 0.000 1.142 87 T CB -0.214 68.648 68.868 -0.010 0.000 0.866 87 T HN 0.072 nan 8.240 nan 0.000 0.444 88 L N 1.123 122.340 121.223 -0.010 0.000 2.056 88 L HA 0.036 4.378 4.340 0.004 0.000 0.207 88 L C 2.195 179.058 176.870 -0.012 0.000 1.078 88 L CA 1.752 56.586 54.840 -0.011 0.000 0.749 88 L CB -0.470 41.583 42.059 -0.010 0.000 0.901 88 L HN 0.110 nan 8.230 nan 0.000 0.433 89 K N -1.382 119.011 120.400 -0.011 0.000 2.097 89 K HA -0.094 4.229 4.320 0.004 0.000 0.206 89 K C 2.108 178.700 176.600 -0.013 0.000 1.049 89 K CA 1.451 57.731 56.287 -0.011 0.000 0.933 89 K CB -0.164 32.331 32.500 -0.009 0.000 0.717 89 K HN 0.242 nan 8.250 nan 0.000 0.442 90 S N 0.987 116.679 115.700 -0.014 0.000 2.371 90 S HA -0.120 4.352 4.470 0.004 0.000 0.224 90 S C 1.856 176.444 174.600 -0.019 0.000 1.029 90 S CA 1.079 59.269 58.200 -0.017 0.000 0.978 90 S CB -0.028 63.162 63.200 -0.017 0.000 0.833 90 S HN 0.280 nan 8.310 nan 0.000 0.466 91 K N 0.810 121.200 120.400 -0.018 0.000 2.097 91 K HA -0.062 4.260 4.320 0.004 0.000 0.206 91 K C 2.098 178.686 176.600 -0.019 0.000 1.049 91 K CA 0.970 57.246 56.287 -0.019 0.000 0.933 91 K CB -0.230 32.260 32.500 -0.016 0.000 0.717 91 K HN 0.209 nan 8.250 nan 0.000 0.442 92 L N 1.684 122.896 121.223 -0.018 0.000 2.093 92 L HA -0.108 4.234 4.340 0.004 0.000 0.208 92 L C 2.007 178.865 176.870 -0.021 0.000 1.085 92 L CA 1.859 56.687 54.840 -0.020 0.000 0.755 92 L CB -0.503 41.544 42.059 -0.019 0.000 0.904 92 L HN 0.192 nan 8.230 nan 0.000 0.435 93 E N -0.468 119.720 120.200 -0.020 0.000 2.106 93 E HA -0.211 4.142 4.350 0.004 0.000 0.192 93 E C 2.226 178.810 176.600 -0.026 0.000 0.984 93 E CA 1.249 57.636 56.400 -0.021 0.000 0.806 93 E CB -0.405 29.283 29.700 -0.019 0.000 0.750 93 E HN 0.544 nan 8.360 nan 0.000 0.458 94 L N -0.010 121.196 121.223 -0.028 0.000 2.046 94 L HA -0.190 4.152 4.340 0.004 0.000 0.208 94 L C 1.939 178.793 176.870 -0.026 0.000 1.077 94 L CA 1.815 56.634 54.840 -0.035 0.000 0.747 94 L CB -0.506 41.532 42.059 -0.035 0.000 0.896 94 L HN 0.242 nan 8.230 nan 0.000 0.432 95 T N -0.065 114.478 114.554 -0.018 0.000 2.720 95 T HA -0.201 4.151 4.350 0.004 0.000 0.268 95 T C 1.523 176.229 174.700 0.010 0.000 1.037 95 T CA 2.009 64.106 62.100 -0.005 0.000 1.144 95 T CB -0.434 68.425 68.868 -0.015 0.000 0.864 95 T HN 0.512 nan 8.240 nan 0.000 0.444 96 N N 0.356 119.052 118.700 -0.008 0.000 2.188 96 N HA -0.044 4.699 4.740 0.004 0.000 0.184 96 N C 1.998 177.503 175.510 -0.009 0.000 1.018 96 N CA 0.807 53.856 53.050 -0.002 0.000 0.858 96 N CB 0.018 38.490 38.487 -0.024 0.000 0.989 96 N HN 0.361 nan 8.380 nan 0.000 0.426 97 K N 0.592 120.974 120.400 -0.031 0.000 2.025 97 K HA -0.098 4.224 4.320 0.004 0.000 0.207 97 K C 1.968 178.542 176.600 -0.042 0.000 1.049 97 K CA 0.755 57.007 56.287 -0.057 0.000 0.933 97 K CB -0.215 32.244 32.500 -0.067 0.000 0.714 97 K HN 0.069 nan 8.250 nan 0.000 0.438 98 L N 1.213 122.426 121.223 -0.017 0.000 2.046 98 L HA -0.203 4.139 4.340 0.004 0.000 0.208 98 L C 2.413 179.321 176.870 0.063 0.000 1.077 98 L CA 1.852 56.707 54.840 0.025 0.000 0.747 98 L CB -0.737 41.332 42.059 0.016 0.000 0.896 98 L HN 0.319 nan 8.230 nan 0.000 0.432 99 H N -0.382 118.665 119.070 -0.038 0.000 2.319 99 H HA -0.165 4.393 4.556 0.004 0.000 0.299 99 H C 1.903 177.139 175.328 -0.153 0.000 1.092 99 H CA 1.698 57.714 56.048 -0.053 0.000 1.302 99 H CB 0.180 29.912 29.762 -0.049 0.000 1.373 99 H HN 0.469 nan 8.280 nan 0.000 0.497 100 A N 0.863 123.425 122.820 -0.431 0.000 1.908 100 A HA -0.196 4.127 4.320 0.004 0.000 0.218 100 A C 2.397 179.589 177.584 -0.652 0.000 1.181 100 A CA 1.450 52.907 52.037 -0.967 0.000 0.627 100 A CB -1.275 17.229 19.000 -0.826 0.000 0.818 100 A HN 0.541 nan 8.150 nan 0.000 0.445 101 F N 2.027 121.726 119.950 -0.419 0.000 2.069 101 F HA -0.223 4.306 4.527 0.004 0.000 0.298 101 F C 2.794 178.463 175.800 -0.218 0.000 1.113 101 F CA 2.205 60.049 58.000 -0.260 0.000 1.214 101 F CB -0.484 38.417 39.000 -0.165 0.000 0.978 101 F HN 0.318 nan 8.300 nan 0.000 0.474 102 S N -0.273 115.337 115.700 -0.150 0.000 2.419 102 S HA -0.168 4.304 4.470 0.004 0.000 0.233 102 S C 1.665 176.122 174.600 -0.239 0.000 1.016 102 S CA 1.157 59.241 58.200 -0.194 0.000 0.974 102 S CB -0.515 62.653 63.200 -0.054 0.000 0.786 102 S HN 0.347 nan 8.310 nan 0.000 0.492 103 M N 1.064 120.483 119.600 -0.301 0.000 2.530 103 M HA 0.308 4.791 4.480 0.004 0.000 0.231 103 M C 1.552 177.841 176.300 -0.019 0.000 1.180 103 M CA 0.492 55.715 55.300 -0.127 0.000 0.985 103 M CB -0.775 31.809 32.600 -0.027 0.000 1.623 103 M HN 0.669 nan 8.290 nan 0.000 0.475 104 G N 1.036 109.730 108.800 -0.177 0.000 2.157 104 G HA2 -0.249 3.713 3.960 0.004 0.000 0.239 104 G HA3 -0.249 3.713 3.960 0.004 0.000 0.239 104 G C 0.308 175.164 174.900 -0.073 0.000 0.982 104 G CA 0.062 45.092 45.100 -0.117 0.000 0.650 104 G HN 0.462 nan 8.290 nan 0.000 0.527 105 K N 1.082 121.380 120.400 -0.170 0.000 2.447 105 K HA 0.271 4.593 4.320 0.004 0.000 0.281 105 K C 0.296 176.866 176.600 -0.050 0.000 1.031 105 K CA -0.037 56.187 56.287 -0.104 0.000 1.019 105 K CB 0.267 32.557 32.500 -0.351 0.000 0.918 105 K HN 0.009 nan 8.250 nan 0.000 0.476 106 K N 2.176 122.581 120.400 0.008 0.000 2.118 106 K HA 0.142 4.465 4.320 0.004 0.000 0.267 106 K C -0.255 176.361 176.600 0.026 0.000 0.991 106 K CA -0.425 55.875 56.287 0.021 0.000 0.916 106 K CB 1.488 34.008 32.500 0.032 0.000 1.041 106 K HN 0.567 nan 8.250 nan 0.000 0.455 107 S N 0.513 116.236 115.700 0.038 0.000 2.563 107 S HA 0.127 4.600 4.470 0.004 0.000 0.294 107 S C 1.192 175.802 174.600 0.016 0.000 1.279 107 S CA 0.827 59.043 58.200 0.028 0.000 1.069 107 S CB -0.089 63.129 63.200 0.030 0.000 0.828 107 S HN 0.816 nan 8.310 nan 0.000 0.497 108 G N 2.198 111.002 108.800 0.007 0.000 2.187 108 G HA2 -0.247 3.715 3.960 0.004 0.000 0.261 108 G HA3 -0.247 3.715 3.960 0.004 0.000 0.261 108 G C -0.127 174.774 174.900 0.001 0.000 1.000 108 G CA 0.319 45.421 45.100 0.003 0.000 0.718 108 G HN 0.512 nan 8.290 nan 0.000 0.519 109 K N -0.088 120.312 120.400 0.001 0.000 2.328 109 K HA 0.460 4.782 4.320 0.004 0.000 0.246 109 K C 0.487 177.060 176.600 -0.046 0.000 0.955 109 K CA -0.903 55.380 56.287 -0.007 0.000 0.817 109 K CB 1.588 34.102 32.500 0.022 0.000 1.208 109 K HN 0.227 nan 8.250 nan 0.000 0.432 110 K N 0.719 121.040 120.400 -0.132 0.000 2.319 110 K HA 0.105 4.427 4.320 0.004 0.000 0.265 110 K C -0.143 176.261 176.600 -0.326 0.000 1.000 110 K CA -0.142 55.982 56.287 -0.271 0.000 0.943 110 K CB 0.249 32.447 32.500 -0.504 0.000 0.950 110 K HN 0.314 nan 8.250 nan 0.000 0.485 111 F N 3.783 123.518 119.950 -0.358 0.000 2.391 111 F HA 0.316 4.846 4.527 0.005 0.000 0.359 111 F C -1.163 174.506 175.800 -0.218 0.000 1.122 111 F CA -1.348 56.535 58.000 -0.194 0.000 1.120 111 F CB -0.021 38.985 39.000 0.010 0.000 1.142 111 F HN 0.233 nan 8.300 nan 0.000 0.483 112 F N 5.824 125.763 119.950 -0.018 0.000 2.436 112 F HA 0.664 5.193 4.527 0.003 0.000 0.340 112 F C -0.145 175.441 175.800 -0.357 0.000 1.113 112 F CA -0.992 56.899 58.000 -0.182 0.000 1.022 112 F CB 1.604 40.569 39.000 -0.057 0.000 1.128 112 F HN 0.324 nan 8.300 nan 0.000 0.466 113 V N 2.056 121.875 119.914 -0.157 0.000 3.087 113 V HA 0.799 4.921 4.120 0.004 0.000 0.306 113 V C -1.196 174.840 176.094 -0.096 0.000 1.187 113 V CA -0.148 62.039 62.300 -0.187 0.000 0.999 113 V CB 2.503 34.092 31.823 -0.390 0.000 1.049 113 V HN 0.860 nan 8.190 nan 0.000 0.431 114 T N 2.587 117.056 114.554 -0.142 0.000 2.900 114 T HA 0.433 4.785 4.350 0.004 0.000 0.303 114 T C -0.055 174.490 174.700 -0.258 0.000 1.142 114 T CA 0.014 61.994 62.100 -0.201 0.000 1.007 114 T CB 1.528 70.216 68.868 -0.300 0.000 1.156 114 T HN 1.008 nan 8.240 nan 0.000 0.490 115 N N 1.691 120.293 118.700 -0.163 0.000 2.230 115 N HA 0.076 4.818 4.740 0.004 0.000 0.202 115 N C 0.259 175.768 175.510 -0.002 0.000 1.119 115 N CA 0.007 53.018 53.050 -0.065 0.000 0.851 115 N CB -0.376 38.117 38.487 0.010 0.000 0.990 115 N HN 0.806 nan 8.380 nan 0.000 0.497 116 H N -0.952 118.135 119.070 0.028 0.000 2.936 116 H HA -0.162 4.396 4.556 0.003 0.000 0.276 116 H C -0.689 174.649 175.328 0.017 0.000 1.216 116 H CA 1.133 57.193 56.048 0.020 0.000 1.132 116 H CB -1.710 28.062 29.762 0.017 0.000 1.303 116 H HN 0.645 nan 8.280 nan 0.000 0.370 117 E N 1.003 121.253 120.200 0.083 0.000 2.191 117 E HA 0.414 4.766 4.350 0.004 0.000 0.278 117 E C -0.097 176.535 176.600 0.053 0.000 0.972 117 E CA -0.694 55.744 56.400 0.063 0.000 0.804 117 E CB 1.081 30.810 29.700 0.048 0.000 1.110 117 E HN 0.228 nan 8.360 nan 0.000 0.394 118 R N 4.428 124.950 120.500 0.038 0.000 2.368 118 R HA 0.512 4.855 4.340 0.004 0.000 0.302 118 R C -0.059 176.268 176.300 0.045 0.000 1.002 118 R CA -0.201 55.913 56.100 0.023 0.000 0.929 118 R CB 1.181 31.457 30.300 -0.039 0.000 1.073 118 R HN 0.574 nan 8.270 nan 0.000 0.464 119 M N 0.034 119.698 119.600 0.108 0.000 2.833 119 M HA 0.531 5.014 4.480 0.004 0.000 0.270 119 M C -2.987 173.484 176.300 0.285 0.000 1.209 119 M CA -2.548 52.833 55.300 0.135 0.000 0.826 119 M CB 2.207 34.865 32.600 0.096 0.000 1.657 119 M HN 0.148 nan 8.290 nan 0.000 0.492 120 P HA 0.150 nan 4.420 nan 0.000 0.272 120 P C -0.068 177.322 177.300 0.151 0.000 1.230 120 P CA -0.259 63.009 63.100 0.281 0.000 0.788 120 P CB 0.320 32.105 31.700 0.143 0.000 0.949 121 F N 2.336 122.077 119.950 -0.349 0.000 2.120 121 F HA -0.271 4.258 4.527 0.003 0.000 0.300 121 F C 2.242 177.863 175.800 -0.298 0.000 1.095 121 F CA 2.547 60.092 58.000 -0.757 0.000 1.249 121 F CB -0.861 37.481 39.000 -1.097 0.000 0.995 121 F HN 0.307 nan 8.300 nan 0.000 0.480 122 S N -0.198 115.411 115.700 -0.151 0.000 2.370 122 S HA -0.270 4.203 4.470 0.004 0.000 0.226 122 S C 2.003 176.489 174.600 -0.191 0.000 1.033 122 S CA 1.525 59.626 58.200 -0.166 0.000 1.011 122 S CB -0.745 62.429 63.200 -0.043 0.000 0.852 122 S HN 0.515 nan 8.310 nan 0.000 0.457 123 K N 0.716 121.046 120.400 -0.117 0.000 2.097 123 K HA 0.062 4.384 4.320 0.004 0.000 0.205 123 K C 2.181 178.709 176.600 -0.119 0.000 1.050 123 K CA 1.214 57.452 56.287 -0.082 0.000 0.938 123 K CB -0.498 31.993 32.500 -0.015 0.000 0.718 123 K HN 0.283 nan 8.250 nan 0.000 0.442 124 V N 2.099 121.917 119.914 -0.160 0.000 2.295 124 V HA -0.268 3.854 4.120 0.004 0.000 0.246 124 V C 2.102 178.035 176.094 -0.268 0.000 1.049 124 V CA 1.722 63.924 62.300 -0.164 0.000 1.024 124 V CB -0.412 31.339 31.823 -0.121 0.000 0.648 124 V HN 0.289 nan 8.190 nan 0.000 0.447 125 K N 0.160 120.280 120.400 -0.467 0.000 2.063 125 K HA -0.155 4.167 4.320 0.004 0.000 0.208 125 K C 2.318 178.786 176.600 -0.219 0.000 1.048 125 K CA 1.516 57.561 56.287 -0.403 0.000 0.928 125 K CB -0.413 31.786 32.500 -0.501 0.000 0.713 125 K HN 0.491 nan 8.250 nan 0.000 0.442 126 A N 1.642 124.356 122.820 -0.176 0.000 1.898 126 A HA -0.143 4.179 4.320 0.004 0.000 0.216 126 A C 2.129 179.669 177.584 -0.074 0.000 1.181 126 A CA 1.069 53.044 52.037 -0.103 0.000 0.620 126 A CB -0.581 18.372 19.000 -0.079 0.000 0.819 126 A HN 0.288 nan 8.150 nan 0.000 0.442 127 L N -0.439 120.740 121.223 -0.074 0.000 1.994 127 L HA -0.232 4.111 4.340 0.004 0.000 0.208 127 L C 2.571 179.422 176.870 -0.032 0.000 1.071 127 L CA 2.142 56.959 54.840 -0.039 0.000 0.745 127 L CB -0.439 41.603 42.059 -0.029 0.000 0.892 127 L HN 0.491 nan 8.230 nan 0.000 0.431 128 c N -0.686 117.872 118.600 -0.071 0.000 2.425 128 c HA -0.135 4.438 4.570 0.004 0.000 0.277 128 c C 2.999 177.048 174.090 -0.068 0.000 1.280 128 c CA 1.140 57.417 56.329 -0.087 0.000 1.744 128 c CB -1.009 41.402 42.510 -0.166 0.000 1.989 128 c HN 0.600 nan 8.230 nan 0.000 0.491 129 S N 0.111 115.767 115.700 -0.073 0.000 2.382 129 S HA -0.210 4.263 4.470 0.004 0.000 0.228 129 S C 1.823 176.419 174.600 -0.007 0.000 1.027 129 S CA 1.400 59.572 58.200 -0.047 0.000 0.991 129 S CB -0.400 62.767 63.200 -0.056 0.000 0.823 129 S HN 0.748 nan 8.310 nan 0.000 0.469 130 E N 0.718 120.917 120.200 -0.002 0.000 2.204 130 E HA -0.043 4.309 4.350 0.004 0.000 0.194 130 E C 1.204 177.833 176.600 0.049 0.000 0.989 130 E CA 0.653 57.063 56.400 0.016 0.000 0.824 130 E CB -0.031 29.674 29.700 0.009 0.000 0.756 130 E HN 0.441 nan 8.360 nan 0.000 0.477 131 L N 0.330 121.606 121.223 0.089 0.000 2.611 131 L HA 0.171 4.513 4.340 0.004 0.000 0.229 131 L C 0.200 177.231 176.870 0.269 0.000 1.137 131 L CA -0.181 54.767 54.840 0.180 0.000 0.901 131 L CB 0.160 42.396 42.059 0.295 0.000 1.098 131 L HN 0.064 nan 8.230 nan 0.000 0.456 132 R N -0.136 120.455 120.500 0.151 0.000 3.651 132 R HA -0.139 4.203 4.340 0.004 0.000 0.292 132 R C 0.280 176.664 176.300 0.141 0.000 1.161 132 R CA 0.746 56.926 56.100 0.135 0.000 0.787 132 R CB -2.480 27.905 30.300 0.141 0.000 1.249 132 R HN 0.517 nan 8.270 nan 0.000 0.476 133 G N -1.057 107.728 108.800 -0.024 0.000 3.217 133 G HA2 0.761 4.723 3.960 0.004 0.000 0.213 133 G HA3 0.761 4.723 3.960 0.004 0.000 0.213 133 G C -0.256 174.452 174.900 -0.320 0.000 1.294 133 G CA 0.409 45.235 45.100 -0.456 0.000 0.987 133 G HN 0.256 nan 8.290 nan 0.000 0.584 134 T N -3.542 110.780 114.554 -0.387 0.000 2.816 134 T HA 0.559 4.911 4.350 0.004 0.000 0.299 134 T C -0.548 174.034 174.700 -0.196 0.000 1.230 134 T CA -0.596 61.374 62.100 -0.217 0.000 1.007 134 T CB 1.224 70.011 68.868 -0.135 0.000 1.289 134 T HN 0.627 nan 8.240 nan 0.000 0.508 135 V N 1.811 121.652 119.914 -0.122 0.000 2.673 135 V HA 0.453 4.575 4.120 0.004 0.000 0.303 135 V C 1.449 177.540 176.094 -0.006 0.000 1.046 135 V CA -0.167 62.094 62.300 -0.065 0.000 1.126 135 V CB -0.116 31.691 31.823 -0.027 0.000 0.934 135 V HN 1.272 nan 8.190 nan 0.000 0.487 136 A N 6.593 129.425 122.820 0.020 0.000 2.565 136 A HA 0.396 4.718 4.320 0.004 0.000 0.237 136 A C -0.191 177.419 177.584 0.044 0.000 1.053 136 A CA 0.371 52.458 52.037 0.084 0.000 0.755 136 A CB -0.329 18.675 19.000 0.006 0.000 0.980 136 A HN 0.750 nan 8.150 nan 0.000 0.506 137 I N 4.268 124.900 120.570 0.104 0.000 2.468 137 I HA 0.292 4.464 4.170 0.004 0.000 0.285 137 I C -2.569 173.606 176.117 0.097 0.000 1.039 137 I CA -2.053 59.285 61.300 0.063 0.000 1.074 137 I CB 2.759 40.767 38.000 0.014 0.000 1.228 137 I HN 0.374 nan 8.210 nan 0.000 0.436 138 P HA 0.305 nan 4.420 nan 0.000 0.286 138 P C 0.032 177.473 177.300 0.235 0.000 1.321 138 P CA -0.605 62.594 63.100 0.165 0.000 0.790 138 P CB 0.730 32.606 31.700 0.295 0.000 0.897 139 R N 2.258 122.810 120.500 0.087 0.000 2.276 139 R HA 0.139 4.482 4.340 0.004 0.000 0.196 139 R C 0.370 176.639 176.300 -0.052 0.000 0.961 139 R CA 0.562 56.701 56.100 0.064 0.000 1.024 139 R CB -0.525 29.770 30.300 -0.008 0.000 0.940 139 R HN 0.641 nan 8.270 nan 0.000 0.480 140 N N -3.041 115.446 118.700 -0.354 0.000 3.179 140 N HA 0.224 4.966 4.740 0.004 0.000 0.250 140 N C 0.087 174.949 175.510 -1.081 0.000 1.507 140 N CA -0.082 52.502 53.050 -0.778 0.000 0.883 140 N CB 0.153 38.455 38.487 -0.309 0.000 1.435 140 N HN -0.217 nan 8.380 nan 0.000 0.532 141 A N -0.321 121.955 122.820 -0.907 0.000 1.933 141 A HA -0.135 4.188 4.320 0.004 0.000 0.218 141 A C 1.543 179.000 177.584 -0.212 0.000 1.175 141 A CA 1.805 53.569 52.037 -0.454 0.000 0.628 141 A CB -0.941 17.963 19.000 -0.159 0.000 0.814 141 A HN 0.735 nan 8.150 nan 0.000 0.444 142 E N 0.258 120.358 120.200 -0.166 0.000 2.051 142 E HA -0.143 4.209 4.350 0.004 0.000 0.192 142 E C 1.957 178.538 176.600 -0.031 0.000 0.991 142 E CA 1.551 57.911 56.400 -0.067 0.000 0.799 142 E CB -0.299 29.378 29.700 -0.038 0.000 0.748 142 E HN 0.757 nan 8.360 nan 0.000 0.449 143 E N 0.122 120.300 120.200 -0.037 0.000 2.106 143 E HA -0.169 4.183 4.350 0.004 0.000 0.192 143 E C 1.875 178.428 176.600 -0.079 0.000 0.984 143 E CA 0.912 57.343 56.400 0.050 0.000 0.806 143 E CB -0.157 29.619 29.700 0.126 0.000 0.750 143 E HN 0.158 nan 8.360 nan 0.000 0.458 144 N N 1.412 120.067 118.700 -0.075 0.000 2.120 144 N HA -0.205 4.537 4.740 0.004 0.000 0.188 144 N C 1.708 177.204 175.510 -0.024 0.000 1.024 144 N CA 1.363 54.421 53.050 0.013 0.000 0.852 144 N CB 0.044 38.635 38.487 0.172 0.000 1.003 144 N HN -0.013 nan 8.380 nan 0.000 0.424 145 K N -0.266 120.119 120.400 -0.024 0.000 2.057 145 K HA -0.032 4.291 4.320 0.004 0.000 0.206 145 K C 1.862 178.443 176.600 -0.031 0.000 1.050 145 K CA 1.144 57.422 56.287 -0.014 0.000 0.935 145 K CB -0.225 32.272 32.500 -0.004 0.000 0.715 145 K HN 0.225 nan 8.250 nan 0.000 0.439 146 A N 1.404 124.204 122.820 -0.032 0.000 1.902 146 A HA -0.138 4.185 4.320 0.004 0.000 0.217 146 A C 2.068 179.572 177.584 -0.134 0.000 1.181 146 A CA 1.469 53.508 52.037 0.002 0.000 0.623 146 A CB -0.548 18.552 19.000 0.167 0.000 0.818 146 A HN 0.353 nan 8.150 nan 0.000 0.443 147 I N -0.744 119.592 120.570 -0.391 0.000 2.252 147 I HA -0.284 3.888 4.170 0.004 0.000 0.245 147 I C 2.795 178.790 176.117 -0.203 0.000 1.102 147 I CA 1.660 62.660 61.300 -0.499 0.000 1.385 147 I CB -0.351 37.275 38.000 -0.624 0.000 1.064 147 I HN 0.538 nan 8.210 nan 0.000 0.414 148 Q N 1.272 121.000 119.800 -0.119 0.000 2.061 148 Q HA -0.263 4.079 4.340 0.004 0.000 0.204 148 Q C 1.966 177.954 176.000 -0.021 0.000 0.984 148 Q CA 1.892 57.667 55.803 -0.047 0.000 0.846 148 Q CB 0.008 28.739 28.738 -0.011 0.000 0.902 148 Q HN 0.547 nan 8.270 nan 0.000 0.421 149 E N -0.586 119.606 120.200 -0.014 0.000 2.150 149 E HA -0.134 4.218 4.350 0.004 0.000 0.193 149 E C 2.045 178.665 176.600 0.033 0.000 0.985 149 E CA 1.179 57.588 56.400 0.015 0.000 0.814 149 E CB 0.185 29.899 29.700 0.023 0.000 0.752 149 E HN 0.207 nan 8.360 nan 0.000 0.466 150 V N 1.216 121.141 119.914 0.017 0.000 2.407 150 V HA -0.181 3.941 4.120 0.004 0.000 0.245 150 V C 2.280 178.395 176.094 0.034 0.000 1.041 150 V CA 1.702 64.022 62.300 0.034 0.000 1.040 150 V CB -0.492 31.346 31.823 0.025 0.000 0.671 150 V HN 0.292 nan 8.190 nan 0.000 0.455 151 A N -1.315 121.505 122.820 -0.000 0.000 1.873 151 A HA -0.179 4.143 4.320 0.004 0.000 0.215 151 A C 1.833 179.474 177.584 0.095 0.000 1.186 151 A CA 1.973 54.021 52.037 0.019 0.000 0.616 151 A CB -0.194 18.793 19.000 -0.023 0.000 0.823 151 A HN 0.425 nan 8.150 nan 0.000 0.442 152 K N -2.066 118.373 120.400 0.065 0.000 3.483 152 K HA -0.169 4.153 4.320 0.004 0.000 0.288 152 K C 0.627 177.251 176.600 0.040 0.000 0.894 152 K CA 2.107 58.430 56.287 0.061 0.000 1.245 152 K CB -2.540 30.014 32.500 0.090 0.000 1.368 152 K HN 0.851 nan 8.250 nan 0.000 0.477 153 T N -2.560 112.021 114.554 0.044 0.000 2.669 153 T HA 0.508 4.860 4.350 0.004 0.000 0.283 153 T C -0.087 174.622 174.700 0.015 0.000 1.019 153 T CA -0.137 61.981 62.100 0.029 0.000 1.039 153 T CB 1.774 70.664 68.868 0.037 0.000 1.374 153 T HN 0.184 nan 8.240 nan 0.000 0.523 154 S N 0.065 115.778 115.700 0.022 0.000 2.537 154 S HA 0.560 5.033 4.470 0.004 0.000 0.286 154 S C -0.010 174.576 174.600 -0.025 0.000 1.299 154 S CA -0.432 57.767 58.200 -0.001 0.000 1.067 154 S CB -0.371 62.878 63.200 0.083 0.000 0.864 154 S HN 1.439 nan 8.310 nan 0.000 0.494 155 A N 3.094 125.841 122.820 -0.121 0.000 2.486 155 A HA 0.682 5.005 4.320 0.004 0.000 0.300 155 A C -0.593 176.898 177.584 -0.156 0.000 1.048 155 A CA -0.933 51.039 52.037 -0.108 0.000 0.696 155 A CB 0.725 19.694 19.000 -0.052 0.000 1.278 155 A HN 0.771 nan 8.150 nan 0.000 0.405 156 F N 1.169 121.131 119.950 0.019 0.000 2.506 156 F HA 0.362 4.891 4.527 0.003 0.000 0.351 156 F C 0.577 176.363 175.800 -0.023 0.000 1.136 156 F CA 0.554 58.571 58.000 0.029 0.000 1.298 156 F CB 0.615 39.786 39.000 0.285 0.000 1.145 156 F HN 0.357 nan 8.300 nan 0.000 0.593 157 L N 1.355 122.662 121.223 0.139 0.000 2.322 157 L HA 0.470 4.813 4.340 0.004 0.000 0.269 157 L C 0.800 177.756 176.870 0.144 0.000 1.012 157 L CA -0.974 53.851 54.840 -0.025 0.000 0.815 157 L CB 1.592 43.423 42.059 -0.379 0.000 1.295 157 L HN 0.700 nan 8.230 nan 0.000 0.438 158 G N 2.394 111.277 108.800 0.138 0.000 3.284 158 G HA2 0.434 4.397 3.960 0.004 0.000 0.251 158 G HA3 0.434 4.397 3.960 0.004 0.000 0.251 158 G C -0.208 174.826 174.900 0.224 0.000 0.913 158 G CA 0.135 45.381 45.100 0.242 0.000 1.947 158 G HN 0.321 nan 8.290 nan 0.000 0.635 159 I N 0.581 121.215 120.570 0.107 0.000 2.656 159 I HA 0.536 4.708 4.170 0.004 0.000 0.292 159 I C -0.236 175.905 176.117 0.040 0.000 1.144 159 I CA -0.738 60.610 61.300 0.080 0.000 1.038 159 I CB 2.875 40.867 38.000 -0.015 0.000 1.244 159 I HN 0.222 nan 8.210 nan 0.000 0.420 160 T N -0.323 114.287 114.554 0.094 0.000 2.821 160 T HA 0.388 4.740 4.350 0.004 0.000 0.306 160 T C -1.204 173.390 174.700 -0.177 0.000 1.313 160 T CA -0.740 61.352 62.100 -0.012 0.000 1.012 160 T CB 2.110 70.882 68.868 -0.160 0.000 1.298 160 T HN 0.668 nan 8.240 nan 0.000 0.502 161 D N -0.421 119.699 120.400 -0.466 0.000 2.891 161 D HA 0.192 4.834 4.640 0.004 0.000 0.312 161 D C 0.545 176.640 176.300 -0.341 0.000 1.354 161 D CA -0.446 53.166 54.000 -0.646 0.000 0.838 161 D CB 0.242 40.214 40.800 -1.381 0.000 1.117 161 D HN 0.752 nan 8.370 nan 0.000 0.473 162 E N -0.157 119.918 120.200 -0.208 0.000 2.153 162 E HA -0.095 4.258 4.350 0.004 0.000 0.194 162 E C 1.820 178.357 176.600 -0.105 0.000 0.988 162 E CA 0.810 57.133 56.400 -0.129 0.000 0.811 162 E CB 0.416 30.067 29.700 -0.081 0.000 0.746 162 E HN 0.154 nan 8.360 nan 0.000 0.466 163 V N 0.309 120.160 119.914 -0.105 0.000 2.239 163 V HA -0.093 4.029 4.120 0.004 0.000 0.242 163 V C 1.052 177.094 176.094 -0.086 0.000 1.038 163 V CA 1.317 63.571 62.300 -0.077 0.000 1.002 163 V CB 0.033 31.820 31.823 -0.060 0.000 0.641 163 V HN 0.124 nan 8.190 nan 0.000 0.449 164 T N 0.342 114.829 114.554 -0.111 0.000 2.840 164 T HA 0.359 4.711 4.350 0.004 0.000 0.287 164 T C -0.623 173.982 174.700 -0.158 0.000 0.991 164 T CA -0.315 61.722 62.100 -0.105 0.000 0.964 164 T CB 1.785 70.608 68.868 -0.076 0.000 0.954 164 T HN 0.347 nan 8.240 nan 0.000 0.438 165 E N 1.782 121.897 120.200 -0.142 0.000 2.529 165 E HA 0.337 4.690 4.350 0.004 0.000 0.259 165 E C 1.388 177.890 176.600 -0.164 0.000 0.966 165 E CA 1.624 57.922 56.400 -0.170 0.000 0.937 165 E CB -0.264 29.369 29.700 -0.110 0.000 0.923 165 E HN 0.898 nan 8.360 nan 0.000 0.468 166 G N 4.167 112.827 108.800 -0.233 0.000 2.241 166 G HA2 -0.259 3.703 3.960 0.004 0.000 0.244 166 G HA3 -0.259 3.703 3.960 0.004 0.000 0.244 166 G C -0.057 174.810 174.900 -0.055 0.000 0.998 166 G CA 0.248 45.294 45.100 -0.091 0.000 0.621 166 G HN 0.522 nan 8.290 nan 0.000 0.519 167 Q N 0.729 120.424 119.800 -0.175 0.000 2.503 167 Q HA 0.523 4.865 4.340 0.004 0.000 0.227 167 Q C -0.401 175.497 176.000 -0.170 0.000 1.109 167 Q CA -0.279 55.475 55.803 -0.082 0.000 0.922 167 Q CB 0.055 28.751 28.738 -0.070 0.000 1.249 167 Q HN 0.381 nan 8.270 nan 0.000 0.530 168 F N 2.296 122.263 119.950 0.029 0.000 2.443 168 F HA 0.283 4.812 4.527 0.003 0.000 0.353 168 F C 0.744 176.483 175.800 -0.102 0.000 1.101 168 F CA 0.237 58.242 58.000 0.009 0.000 1.226 168 F CB 0.636 39.708 39.000 0.120 0.000 1.140 168 F HN 0.206 nan 8.300 nan 0.000 0.557 169 M N 3.244 122.843 119.600 -0.001 0.000 2.518 169 M HA 0.316 4.799 4.480 0.004 0.000 0.300 169 M C -0.986 175.262 176.300 -0.086 0.000 1.175 169 M CA -1.018 54.217 55.300 -0.108 0.000 0.890 169 M CB 1.839 34.417 32.600 -0.036 0.000 1.710 169 M HN 0.454 nan 8.290 nan 0.000 0.453 170 Y N 0.195 120.561 120.300 0.110 0.000 2.397 170 Y HA 0.132 4.684 4.550 0.003 0.000 0.335 170 Y C 1.746 177.695 175.900 0.081 0.000 1.213 170 Y CA -0.625 57.531 58.100 0.093 0.000 1.391 170 Y CB 0.558 39.068 38.460 0.084 0.000 1.293 170 Y HN 0.557 nan 8.280 nan 0.000 0.557 171 V N -1.398 118.670 119.914 0.256 0.000 2.720 171 V HA -0.209 3.914 4.120 0.004 0.000 0.256 171 V C 1.279 177.452 176.094 0.131 0.000 1.082 171 V CA 1.987 64.393 62.300 0.176 0.000 1.101 171 V CB -1.311 30.619 31.823 0.179 0.000 0.693 171 V HN 0.960 nan 8.190 nan 0.000 0.479 172 T N -2.214 112.428 114.554 0.147 0.000 3.144 172 T HA 0.554 4.906 4.350 0.004 0.000 0.249 172 T C 0.937 175.704 174.700 0.112 0.000 1.089 172 T CA 0.420 62.576 62.100 0.092 0.000 0.989 172 T CB -0.266 68.628 68.868 0.044 0.000 0.992 172 T HN 1.798 nan 8.240 nan 0.000 0.540 173 G N -0.597 108.301 108.800 0.163 0.000 2.674 173 G HA2 0.463 4.425 3.960 0.004 0.000 0.686 173 G HA3 0.463 4.425 3.960 0.004 0.000 0.686 173 G C -0.032 175.005 174.900 0.228 0.000 1.195 173 G CA -0.558 44.632 45.100 0.150 0.000 0.776 173 G HN 1.807 nan 8.290 nan 0.000 0.654 174 G N 0.199 109.101 108.800 0.169 0.000 2.663 174 G HA2 0.323 4.285 3.960 0.004 0.000 0.686 174 G HA3 0.323 4.285 3.960 0.004 0.000 0.686 174 G C -0.178 174.784 174.900 0.104 0.000 1.246 174 G CA 0.075 45.290 45.100 0.191 0.000 0.795 174 G HN 1.201 nan 8.290 nan 0.000 0.627 175 R N -0.174 120.364 120.500 0.063 0.000 2.490 175 R HA 0.464 4.806 4.340 0.004 0.000 0.278 175 R C 0.708 176.929 176.300 -0.133 0.000 1.069 175 R CA -0.824 55.257 56.100 -0.032 0.000 1.080 175 R CB 0.991 31.309 30.300 0.030 0.000 1.030 175 R HN 0.644 nan 8.270 nan 0.000 0.491 176 L N 2.721 123.786 121.223 -0.264 0.000 2.559 176 L HA -0.064 4.279 4.340 0.004 0.000 0.274 176 L C 0.976 177.884 176.870 0.064 0.000 1.205 176 L CA 1.019 55.690 54.840 -0.281 0.000 0.907 176 L CB 0.731 42.759 42.059 -0.052 0.000 1.153 176 L HN 0.870 nan 8.230 nan 0.000 0.490 177 T N 2.516 117.228 114.554 0.263 0.000 3.523 177 T HA 0.100 4.453 4.350 0.004 0.000 0.216 177 T C 0.482 175.306 174.700 0.207 0.000 0.922 177 T CA 0.215 62.460 62.100 0.242 0.000 1.558 177 T CB -0.743 68.295 68.868 0.284 0.000 1.424 177 T HN 0.426 nan 8.240 nan 0.000 0.452 178 Y N 3.387 123.773 120.300 0.143 0.000 2.480 178 Y HA 0.421 4.973 4.550 0.004 0.000 0.338 178 Y C 0.014 175.860 175.900 -0.091 0.000 1.220 178 Y CA -0.040 58.074 58.100 0.023 0.000 1.430 178 Y CB 0.447 38.929 38.460 0.037 0.000 1.311 178 Y HN 0.733 nan 8.280 nan 0.000 0.575 179 S N 3.466 118.373 115.700 -1.321 0.000 2.570 179 S HA 0.380 4.852 4.470 0.004 0.000 0.270 179 S C -1.306 172.013 174.600 -2.136 0.000 1.149 179 S CA -1.072 56.038 58.200 -1.817 0.000 0.837 179 S CB 1.696 64.299 63.200 -0.995 0.000 1.124 179 S HN 0.726 nan 8.310 nan 0.000 0.465 180 N N 0.422 117.536 118.700 -2.644 0.000 2.646 180 N HA 0.310 5.053 4.740 0.004 0.000 0.296 180 N C -1.622 173.233 175.510 -1.091 0.000 1.886 180 N CA -0.520 51.592 53.050 -1.564 0.000 0.855 180 N CB 0.069 37.812 38.487 -1.241 0.000 1.336 180 N HN 0.727 nan 8.380 nan 0.000 0.496 181 W N 1.559 122.473 121.300 -0.643 0.000 2.170 181 W HA 0.141 4.803 4.660 0.003 0.000 0.342 181 W C 1.227 177.642 176.519 -0.172 0.000 1.294 181 W CA -0.405 56.778 57.345 -0.271 0.000 1.246 181 W CB 0.652 29.990 29.460 -0.204 0.000 1.156 181 W HN 0.034 nan 8.180 nan 0.000 0.572 182 K N 2.950 123.495 120.400 0.242 0.000 2.126 182 K HA 0.119 4.441 4.320 0.004 0.000 0.257 182 K C 0.273 176.925 176.600 0.086 0.000 1.007 182 K CA -0.743 55.615 56.287 0.118 0.000 0.928 182 K CB 0.576 33.149 32.500 0.121 0.000 1.013 182 K HN 0.378 nan 8.250 nan 0.000 0.473 183 K N 2.367 122.791 120.400 0.041 0.000 2.511 183 K HA -0.159 4.163 4.320 0.004 0.000 0.280 183 K C -0.809 175.798 176.600 0.010 0.000 1.008 183 K CA 0.991 57.288 56.287 0.017 0.000 1.050 183 K CB 0.127 32.632 32.500 0.009 0.000 0.889 183 K HN 0.736 nan 8.250 nan 0.000 0.484 184 D N 1.507 121.898 120.400 -0.015 0.000 3.090 184 D HA -0.138 4.504 4.640 0.004 0.000 0.215 184 D C -0.820 175.449 176.300 -0.052 0.000 1.140 184 D CA 1.174 55.157 54.000 -0.029 0.000 0.937 184 D CB -0.493 40.304 40.800 -0.005 0.000 1.108 184 D HN 0.613 nan 8.370 nan 0.000 0.420 185 E N 0.057 120.211 120.200 -0.077 0.000 2.277 185 E HA 0.460 4.812 4.350 0.004 0.000 0.266 185 E C -2.281 174.003 176.600 -0.527 0.000 0.901 185 E CA -1.573 54.730 56.400 -0.162 0.000 0.782 185 E CB 2.137 31.872 29.700 0.058 0.000 1.228 185 E HN 0.011 nan 8.360 nan 0.000 0.424 186 P HA 0.172 nan 4.420 nan 0.000 0.279 186 P C -0.102 177.034 177.300 -0.274 0.000 1.239 186 P CA -0.269 62.431 63.100 -0.666 0.000 0.789 186 P CB 0.833 31.946 31.700 -0.978 0.000 0.933 187 N N 0.470 119.109 118.700 -0.102 0.000 2.159 187 N HA -0.011 4.732 4.740 0.004 0.000 0.217 187 N C 0.167 175.679 175.510 0.003 0.000 1.223 187 N CA -0.171 52.857 53.050 -0.038 0.000 0.896 187 N CB -0.777 37.722 38.487 0.019 0.000 1.064 187 N HN 0.307 nan 8.380 nan 0.000 0.518 188 D N 0.952 121.372 120.400 0.034 0.000 2.692 188 D HA -0.293 4.350 4.640 0.004 0.000 0.233 188 D C -0.471 175.862 176.300 0.056 0.000 1.172 188 D CA 0.620 54.649 54.000 0.048 0.000 0.636 188 D CB -1.547 39.254 40.800 0.002 0.000 1.028 188 D HN 0.465 nan 8.370 nan 0.000 0.419 189 H N -0.083 118.990 119.070 0.006 0.000 3.038 189 H HA 0.297 4.855 4.556 0.003 0.000 0.338 189 H C 1.683 177.018 175.328 0.011 0.000 1.041 189 H CA 2.079 58.131 56.048 0.007 0.000 1.394 189 H CB 0.202 29.972 29.762 0.014 0.000 1.357 189 H HN 0.554 nan 8.280 nan 0.000 0.600 190 G N 3.013 111.726 108.800 -0.145 0.000 2.611 190 G HA2 -0.403 3.560 3.960 0.004 0.000 0.301 190 G HA3 -0.403 3.560 3.960 0.004 0.000 0.301 190 G C 1.221 176.126 174.900 0.010 0.000 1.233 190 G CA 1.638 46.742 45.100 0.007 0.000 0.993 190 G HN 0.949 nan 8.290 nan 0.000 0.553 191 S N 0.826 116.553 115.700 0.045 0.000 2.595 191 S HA 0.421 4.894 4.470 0.004 0.000 0.235 191 S C 1.460 176.074 174.600 0.024 0.000 0.974 191 S CA 1.153 59.369 58.200 0.027 0.000 0.942 191 S CB -0.365 62.856 63.200 0.034 0.000 0.766 191 S HN 2.723 nan 8.310 nan 0.000 0.536 192 G N -0.002 108.822 108.800 0.040 0.000 2.528 192 G HA2 0.188 4.150 3.960 0.004 0.000 0.681 192 G HA3 0.188 4.150 3.960 0.004 0.000 0.681 192 G C -1.547 173.388 174.900 0.058 0.000 1.340 192 G CA -1.077 44.043 45.100 0.033 0.000 0.855 192 G HN 0.245 nan 8.290 nan 0.000 0.649 193 E N 0.692 120.929 120.200 0.061 0.000 2.343 193 E HA 0.385 4.737 4.350 0.004 0.000 0.260 193 E C -0.893 175.755 176.600 0.080 0.000 0.908 193 E CA -0.721 55.732 56.400 0.088 0.000 0.814 193 E CB 1.715 31.489 29.700 0.123 0.000 1.302 193 E HN 0.346 nan 8.360 nan 0.000 0.408 194 D N 0.983 121.403 120.400 0.033 0.000 2.398 194 D HA 0.121 4.763 4.640 0.004 0.000 0.210 194 D C -0.063 176.229 176.300 -0.013 0.000 1.094 194 D CA 0.151 54.138 54.000 -0.022 0.000 0.839 194 D CB 0.403 41.146 40.800 -0.096 0.000 0.963 194 D HN 0.243 nan 8.370 nan 0.000 0.506 195 c N -0.103 118.497 118.600 -0.001 0.000 2.423 195 c HA 0.743 5.316 4.570 0.004 0.000 0.378 195 c C 0.043 174.190 174.090 0.095 0.000 1.244 195 c CA -0.617 55.639 56.329 -0.121 0.000 1.978 195 c CB 1.952 44.278 42.510 -0.306 0.000 2.252 195 c HN -0.076 nan 8.230 nan 0.000 0.526 196 V N 1.192 121.117 119.914 0.018 0.000 2.709 196 V HA 0.682 4.805 4.120 0.004 0.000 0.308 196 V C -0.185 175.837 176.094 -0.119 0.000 1.062 196 V CA -0.321 61.952 62.300 -0.046 0.000 0.901 196 V CB 2.003 33.669 31.823 -0.261 0.000 1.003 196 V HN 1.036 nan 8.190 nan 0.000 0.425 197 T N 1.586 116.002 114.554 -0.231 0.000 2.876 197 T HA 0.737 5.089 4.350 0.004 0.000 0.289 197 T C -0.617 173.896 174.700 -0.311 0.000 1.014 197 T CA -0.516 61.379 62.100 -0.342 0.000 0.986 197 T CB 1.999 70.519 68.868 -0.580 0.000 1.021 197 T HN 0.639 nan 8.240 nan 0.000 0.458 198 I N 4.236 124.633 120.570 -0.289 0.000 2.342 198 I HA 0.521 4.693 4.170 0.004 0.000 0.291 198 I C 0.305 176.378 176.117 -0.073 0.000 1.010 198 I CA -0.583 60.622 61.300 -0.157 0.000 1.308 198 I CB 0.470 38.382 38.000 -0.146 0.000 1.400 198 I HN 0.780 nan 8.210 nan 0.000 0.488 199 V N 3.370 123.285 119.914 0.002 0.000 6.168 199 V HA 0.516 4.638 4.120 0.004 0.000 0.275 199 V C -0.281 175.827 176.094 0.023 0.000 1.598 199 V CA -0.523 61.777 62.300 -0.000 0.000 0.646 199 V CB -0.075 31.750 31.823 0.002 0.000 1.463 199 V HN 0.636 nan 8.190 nan 0.000 0.394 200 D N 1.114 121.527 120.400 0.023 0.000 2.455 200 D HA 0.276 4.918 4.640 0.004 0.000 0.241 200 D C 0.258 176.575 176.300 0.027 0.000 1.138 200 D CA 1.291 55.304 54.000 0.022 0.000 0.877 200 D CB -0.199 40.611 40.800 0.017 0.000 1.187 200 D HN 0.747 nan 8.370 nan 0.000 0.451 201 N N 1.469 120.182 118.700 0.022 0.000 2.778 201 N HA -0.204 4.538 4.740 0.004 0.000 0.249 201 N C 1.037 176.565 175.510 0.031 0.000 1.069 201 N CA 1.355 54.417 53.050 0.021 0.000 0.831 201 N CB -1.215 37.281 38.487 0.015 0.000 1.142 201 N HN 0.774 nan 8.380 nan 0.000 0.573 202 G N -1.812 107.017 108.800 0.048 0.000 2.159 202 G HA2 -0.326 3.636 3.960 0.004 0.000 0.256 202 G HA3 -0.326 3.636 3.960 0.004 0.000 0.256 202 G C 0.129 175.110 174.900 0.136 0.000 0.977 202 G CA 0.503 45.653 45.100 0.085 0.000 0.652 202 G HN 0.436 nan 8.290 nan 0.000 0.531 203 L N -0.911 120.368 121.223 0.093 0.000 2.476 203 L HA 0.548 4.891 4.340 0.004 0.000 0.255 203 L C 0.775 177.811 176.870 0.277 0.000 1.218 203 L CA -0.686 54.199 54.840 0.074 0.000 0.819 203 L CB 0.266 42.349 42.059 0.040 0.000 1.119 203 L HN 0.105 nan 8.230 nan 0.000 0.485 204 W N 0.556 121.784 121.300 -0.120 0.000 2.578 204 W HA 0.433 5.096 4.660 0.006 0.000 0.346 204 W C -0.226 176.344 176.519 0.086 0.000 1.075 204 W CA -0.987 56.262 57.345 -0.159 0.000 1.233 204 W CB 0.741 29.851 29.460 -0.584 0.000 1.358 204 W HN 0.314 nan 8.180 nan 0.000 0.574 205 N N 1.702 120.583 118.700 0.301 0.000 2.397 205 N HA 0.150 4.893 4.740 0.004 0.000 0.291 205 N C -1.351 174.312 175.510 0.255 0.000 1.065 205 N CA -0.452 52.767 53.050 0.283 0.000 0.884 205 N CB 1.137 39.689 38.487 0.109 0.000 1.551 205 N HN 0.333 nan 8.380 nan 0.000 0.487 206 D N 2.482 123.079 120.400 0.328 0.000 2.372 206 D HA 0.371 5.013 4.640 0.004 0.000 0.243 206 D C -0.185 176.200 176.300 0.141 0.000 1.121 206 D CA 0.001 54.158 54.000 0.262 0.000 0.898 206 D CB 1.133 42.105 40.800 0.287 0.000 1.202 206 D HN 0.454 nan 8.370 nan 0.000 0.428 207 I N -0.377 120.269 120.570 0.126 0.000 3.181 207 I HA 0.246 4.419 4.170 0.004 0.000 0.311 207 I C -0.734 175.472 176.117 0.149 0.000 1.287 207 I CA -0.699 60.663 61.300 0.102 0.000 0.958 207 I CB 2.221 40.227 38.000 0.011 0.000 1.294 207 I HN 0.440 nan 8.210 nan 0.000 0.467 208 S N 2.172 117.966 115.700 0.157 0.000 2.549 208 S HA 0.060 4.533 4.470 0.004 0.000 0.286 208 S C 1.155 175.890 174.600 0.224 0.000 1.314 208 S CA -0.142 58.149 58.200 0.152 0.000 1.062 208 S CB 0.243 63.525 63.200 0.137 0.000 0.865 208 S HN 0.741 nan 8.310 nan 0.000 0.498 209 c N 3.920 122.589 118.600 0.116 0.000 2.437 209 c HA 0.010 4.583 4.570 0.004 0.000 0.283 209 c C 2.354 176.543 174.090 0.164 0.000 1.424 209 c CA 0.190 56.547 56.329 0.048 0.000 1.782 209 c CB -1.381 41.090 42.510 -0.064 0.000 1.833 209 c HN 0.849 nan 8.230 nan 0.000 0.532 210 Q N 0.824 120.728 119.800 0.173 0.000 2.451 210 Q HA 0.308 4.650 4.340 0.004 0.000 0.206 210 Q C 0.989 177.118 176.000 0.215 0.000 0.947 210 Q CA 0.360 56.261 55.803 0.163 0.000 0.937 210 Q CB -0.260 28.540 28.738 0.104 0.000 1.025 210 Q HN 0.675 nan 8.270 nan 0.000 0.511 211 A N 0.004 123.012 122.820 0.312 0.000 2.332 211 A HA 0.477 4.800 4.320 0.004 0.000 0.258 211 A C -0.056 177.715 177.584 0.312 0.000 1.087 211 A CA -0.375 51.822 52.037 0.266 0.000 0.802 211 A CB 0.603 19.793 19.000 0.317 0.000 1.042 211 A HN 0.123 nan 8.150 nan 0.000 0.489 212 S N 1.298 116.991 115.700 -0.012 0.000 2.429 212 S HA 0.558 5.030 4.470 0.004 0.000 0.302 212 S C -0.474 173.804 174.600 -0.536 0.000 1.115 212 S CA -0.420 57.739 58.200 -0.069 0.000 1.095 212 S CB 0.103 63.265 63.200 -0.062 0.000 0.987 212 S HN 0.695 nan 8.310 nan 0.000 0.474 213 H N 0.433 119.434 119.070 -0.115 0.000 2.949 213 H HA 0.335 4.893 4.556 0.004 0.000 0.356 213 H C -0.264 175.005 175.328 -0.098 0.000 1.212 213 H CA -0.704 55.171 56.048 -0.289 0.000 1.136 213 H CB 1.214 30.489 29.762 -0.811 0.000 1.869 213 H HN 0.387 nan 8.280 nan 0.000 0.556 214 T N 1.332 115.905 114.554 0.031 0.000 2.928 214 T HA 0.238 4.590 4.350 0.004 0.000 0.305 214 T C 0.453 175.205 174.700 0.087 0.000 1.035 214 T CA -0.217 61.915 62.100 0.052 0.000 1.145 214 T CB 0.162 69.055 68.868 0.041 0.000 0.963 214 T HN 0.548 nan 8.240 nan 0.000 0.545 215 A N 3.691 126.557 122.820 0.076 0.000 2.302 215 A HA 0.558 4.880 4.320 0.004 0.000 0.295 215 A C -0.210 177.380 177.584 0.010 0.000 1.235 215 A CA -0.559 51.520 52.037 0.070 0.000 0.876 215 A CB 0.173 19.202 19.000 0.049 0.000 1.133 215 A HN 0.686 nan 8.150 nan 0.000 0.533 216 V N 3.067 122.989 119.914 0.012 0.000 2.483 216 V HA 0.307 4.429 4.120 0.004 0.000 0.297 216 V C -0.174 175.908 176.094 -0.020 0.000 1.027 216 V CA -0.611 61.678 62.300 -0.019 0.000 0.855 216 V CB 1.131 32.931 31.823 -0.038 0.000 0.995 216 V HN 1.019 nan 8.190 nan 0.000 0.424 217 c N 4.010 122.584 118.600 -0.043 0.000 2.399 217 c HA 0.797 5.369 4.570 0.004 0.000 0.348 217 c C 0.179 174.155 174.090 -0.190 0.000 1.183 217 c CA -0.710 55.525 56.329 -0.157 0.000 2.023 217 c CB 1.160 43.542 42.510 -0.214 0.000 2.361 217 c HN 1.019 nan 8.230 nan 0.000 0.521 218 E N 0.507 120.470 120.200 -0.396 0.000 2.288 218 E HA 0.775 5.127 4.350 0.004 0.000 0.268 218 E C -1.823 174.296 176.600 -0.800 0.000 0.885 218 E CA -0.420 55.749 56.400 -0.384 0.000 0.767 218 E CB 1.357 30.990 29.700 -0.112 0.000 1.220 218 E HN 0.495 nan 8.360 nan 0.000 0.427 219 F N 0.958 120.809 119.950 -0.164 0.000 2.563 219 F HA 0.446 4.975 4.527 0.003 0.000 0.316 219 F C -2.179 173.583 175.800 -0.063 0.000 1.076 219 F CA -2.434 55.539 58.000 -0.045 0.000 0.921 219 F CB 1.961 41.008 39.000 0.080 0.000 1.209 219 F HN 0.339 nan 8.300 nan 0.000 0.462 220 P HA 0.103 nan 4.420 nan 0.000 0.268 220 P C -0.512 176.814 177.300 0.043 0.000 1.208 220 P CA -0.077 63.046 63.100 0.038 0.000 0.777 220 P CB 0.689 32.414 31.700 0.042 0.000 0.875 221 A N 0.000 122.819 122.820 -0.001 0.000 2.254 221 A HA 0.000 4.322 4.320 0.004 0.000 0.244 221 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 221 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486