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 1ibu_1_D DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.933 175.800 0.222 0.000 0.967 83 F CA 0.000 58.110 58.000 0.183 0.000 1.383 83 F CB 0.000 39.063 39.000 0.105 0.000 1.145 84 T N 0.652 115.393 114.554 0.312 0.000 2.949 84 T HA 0.605 4.955 4.350 -0.001 0.000 0.300 84 T C -0.040 174.764 174.700 0.175 0.000 0.988 84 T CA -0.406 61.838 62.100 0.240 0.000 0.993 84 T CB 1.476 70.388 68.868 0.074 0.000 0.984 84 T HN 0.920 nan 8.240 nan 0.000 0.442 85 G N 1.051 109.936 108.800 0.141 0.000 3.099 85 G HA2 0.471 4.430 3.960 -0.001 0.000 0.151 85 G HA3 0.471 4.430 3.960 -0.001 0.000 0.151 85 G C 1.542 176.477 174.900 0.059 0.000 1.265 85 G CA 0.044 45.190 45.100 0.077 0.000 0.981 85 G HN 0.666 nan 8.290 nan 0.000 0.601 86 V N -1.640 118.291 119.914 0.027 0.000 2.392 86 V HA -0.144 3.975 4.120 -0.001 0.000 0.249 86 V C 2.108 178.218 176.094 0.027 0.000 1.059 86 V CA 2.322 64.632 62.300 0.018 0.000 1.051 86 V CB -1.059 30.764 31.823 0.000 0.000 0.658 86 V HN 0.543 nan 8.190 nan 0.000 0.455 87 Q N 1.398 121.219 119.800 0.036 0.000 2.373 87 Q HA 0.353 4.693 4.340 -0.001 0.000 0.206 87 Q C 0.993 177.035 176.000 0.071 0.000 0.942 87 Q CA 0.429 56.258 55.803 0.044 0.000 0.953 87 Q CB 0.114 28.877 28.738 0.042 0.000 1.022 87 Q HN 0.806 nan 8.270 nan 0.000 0.502 88 G N 0.436 109.285 108.800 0.081 0.000 2.434 88 G HA2 0.695 4.654 3.960 -0.001 0.000 0.330 88 G HA3 0.695 4.654 3.960 -0.001 0.000 0.330 88 G C -0.776 174.170 174.900 0.076 0.000 1.155 88 G CA -0.566 44.599 45.100 0.110 0.000 0.917 88 G HN 0.079 nan 8.290 nan 0.000 0.493 89 R N -0.128 120.421 120.500 0.081 0.000 2.522 89 R HA 0.354 4.694 4.340 -0.001 0.000 0.273 89 R C -1.571 174.762 176.300 0.055 0.000 1.133 89 R CA -0.627 55.497 56.100 0.041 0.000 0.969 89 R CB 2.615 32.911 30.300 -0.007 0.000 1.235 89 R HN 0.386 nan 8.270 nan 0.000 0.433 90 V N 5.212 125.170 119.914 0.074 0.000 2.383 90 V HA 0.349 4.468 4.120 -0.001 0.000 0.275 90 V C 0.600 176.691 176.094 -0.005 0.000 1.036 90 V CA -0.641 61.712 62.300 0.088 0.000 0.889 90 V CB 1.416 33.381 31.823 0.236 0.000 0.985 90 V HN 0.615 nan 8.190 nan 0.000 0.459 91 I N 5.338 125.868 120.570 -0.066 0.000 2.664 91 I HA 0.321 4.490 4.170 -0.001 0.000 0.284 91 I C 1.427 177.476 176.117 -0.114 0.000 1.154 91 I CA 1.472 62.673 61.300 -0.166 0.000 1.402 91 I CB -0.047 37.820 38.000 -0.223 0.000 1.395 91 I HN 0.948 nan 8.210 nan 0.000 0.545 92 G N 5.185 113.906 108.800 -0.132 0.000 2.424 92 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.207 92 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.207 92 G C 0.530 175.381 174.900 -0.082 0.000 1.061 92 G CA 0.386 45.433 45.100 -0.088 0.000 0.657 92 G HN 0.558 nan 8.290 nan 0.000 0.508 93 Y N 1.824 121.980 120.300 -0.240 0.000 2.301 93 Y HA 0.328 4.877 4.550 -0.001 0.000 0.295 93 Y C 2.296 177.980 175.900 -0.360 0.000 1.126 93 Y CA 2.277 60.153 58.100 -0.374 0.000 1.154 93 Y CB 0.352 38.493 38.460 -0.531 0.000 1.075 93 Y HN 0.302 nan 8.280 nan 0.000 0.534 94 D N 0.398 120.666 120.400 -0.220 0.000 2.259 94 D HA 0.113 4.752 4.640 -0.001 0.000 0.216 94 D C 0.171 176.338 176.300 -0.221 0.000 0.961 94 D CA 1.282 55.124 54.000 -0.263 0.000 0.878 94 D CB 0.325 41.047 40.800 -0.130 0.000 1.009 94 D HN 0.413 nan 8.370 nan 0.000 0.490 95 I N -2.904 117.550 120.570 -0.193 0.000 2.910 95 I HA 0.396 4.565 4.170 -0.001 0.000 0.310 95 I C -0.656 175.311 176.117 -0.251 0.000 1.043 95 I CA -1.347 59.820 61.300 -0.222 0.000 1.053 95 I CB 1.745 39.599 38.000 -0.244 0.000 1.242 95 I HN -0.242 nan 8.210 nan 0.000 0.452 96 L N 1.522 122.584 121.223 -0.269 0.000 3.739 96 L HA -0.197 4.142 4.340 -0.001 0.000 0.442 96 L C 0.635 177.422 176.870 -0.139 0.000 1.241 96 L CA 1.100 55.792 54.840 -0.247 0.000 0.819 96 L CB -1.476 40.310 42.059 -0.455 0.000 1.679 96 L HN 0.791 nan 8.230 nan 0.000 0.889 97 R N 0.453 120.876 120.500 -0.127 0.000 2.449 97 R HA 0.311 4.650 4.340 -0.001 0.000 0.296 97 R C 0.694 176.967 176.300 -0.044 0.000 1.047 97 R CA 0.697 56.728 56.100 -0.114 0.000 1.018 97 R CB 0.712 30.912 30.300 -0.167 0.000 0.962 97 R HN 0.394 nan 8.270 nan 0.000 0.428 98 S N 5.156 120.843 115.700 -0.022 0.000 2.545 98 S HA 0.232 4.702 4.470 -0.001 0.000 0.275 98 S C -1.674 172.936 174.600 0.016 0.000 1.299 98 S CA -1.482 56.733 58.200 0.024 0.000 1.048 98 S CB 1.470 64.700 63.200 0.050 0.000 0.938 98 S HN 0.557 nan 8.310 nan 0.000 0.496 99 P HA -0.125 nan 4.420 nan 0.000 0.216 99 P C 1.161 178.490 177.300 0.048 0.000 1.154 99 P CA 1.258 64.374 63.100 0.027 0.000 0.865 99 P CB 0.017 31.737 31.700 0.034 0.000 0.789 100 E N -0.533 119.711 120.200 0.072 0.000 2.164 100 E HA -0.190 4.159 4.350 -0.001 0.000 0.206 100 E C 1.989 178.677 176.600 0.148 0.000 1.032 100 E CA 1.183 57.648 56.400 0.108 0.000 0.832 100 E CB -1.597 28.178 29.700 0.125 0.000 0.742 100 E HN 0.050 nan 8.360 nan 0.000 0.460 101 V N 1.046 121.044 119.914 0.139 0.000 2.282 101 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 101 V C 1.413 177.628 176.094 0.201 0.000 1.057 101 V CA 2.493 64.917 62.300 0.207 0.000 1.032 101 V CB -0.628 31.216 31.823 0.035 0.000 0.645 101 V HN 0.290 nan 8.190 nan 0.000 0.447 102 D N -1.084 119.376 120.400 0.100 0.000 2.305 102 D HA -0.040 4.599 4.640 -0.001 0.000 0.206 102 D C 2.126 178.495 176.300 0.115 0.000 0.974 102 D CA 0.294 54.352 54.000 0.096 0.000 0.871 102 D CB -0.141 40.681 40.800 0.036 0.000 0.947 102 D HN 0.324 nan 8.370 nan 0.000 0.516 103 K N 0.880 121.343 120.400 0.105 0.000 2.152 103 K HA -0.002 4.318 4.320 -0.001 0.000 0.206 103 K C 1.149 177.826 176.600 0.128 0.000 1.048 103 K CA 0.405 56.751 56.287 0.099 0.000 0.933 103 K CB -0.106 32.445 32.500 0.085 0.000 0.721 103 K HN 0.144 nan 8.250 nan 0.000 0.447 104 A N 1.857 124.784 122.820 0.179 0.000 2.407 104 A HA 0.116 4.435 4.320 -0.001 0.000 0.257 104 A C -0.006 177.724 177.584 0.243 0.000 1.131 104 A CA 0.505 52.673 52.037 0.219 0.000 0.803 104 A CB 0.190 19.368 19.000 0.296 0.000 1.083 104 A HN 0.157 nan 8.150 nan 0.000 0.512 105 K N -0.424 120.101 120.400 0.209 0.000 2.572 105 K HA 0.444 4.763 4.320 -0.001 0.000 0.263 105 K C -2.890 173.571 176.600 -0.232 0.000 0.932 105 K CA -1.286 55.028 56.287 0.045 0.000 0.838 105 K CB 1.850 34.362 32.500 0.020 0.000 1.366 105 K HN 0.525 nan 8.250 nan 0.000 0.425 106 P HA 0.048 nan 4.420 nan 0.000 0.272 106 P C 0.113 177.169 177.300 -0.407 0.000 1.254 106 P CA -0.148 62.427 63.100 -0.875 0.000 0.795 106 P CB 0.711 31.908 31.700 -0.839 0.000 1.022 107 L N -0.921 120.075 121.223 -0.378 0.000 2.253 107 L HA 0.141 4.481 4.340 -0.001 0.000 0.205 107 L C 1.008 177.959 176.870 0.135 0.000 1.078 107 L CA 0.938 55.746 54.840 -0.055 0.000 0.805 107 L CB -0.278 41.820 42.059 0.066 0.000 0.963 107 L HN 0.479 nan 8.230 nan 0.000 0.459 108 F N -2.413 117.401 119.950 -0.226 0.000 3.559 108 F HA 0.567 5.094 4.527 -0.001 0.000 0.329 108 F C -0.692 175.000 175.800 -0.181 0.000 1.128 108 F CA -1.013 56.885 58.000 -0.170 0.000 0.859 108 F CB 0.853 39.784 39.000 -0.115 0.000 1.590 108 F HN -0.219 nan 8.300 nan 0.000 0.504 109 T N -2.155 112.447 114.554 0.081 0.000 2.883 109 T HA 0.760 5.110 4.350 -0.001 0.000 0.296 109 T C -1.569 173.198 174.700 0.113 0.000 1.117 109 T CA -0.660 61.408 62.100 -0.052 0.000 1.006 109 T CB 2.668 71.516 68.868 -0.032 0.000 1.191 109 T HN 0.805 nan 8.240 nan 0.000 0.508 110 E N 0.838 121.057 120.200 0.031 0.000 2.304 110 E HA 0.322 4.672 4.350 -0.001 0.000 0.277 110 E C -0.896 175.713 176.600 0.016 0.000 0.898 110 E CA -0.783 55.660 56.400 0.071 0.000 0.764 110 E CB 2.358 32.118 29.700 0.101 0.000 1.216 110 E HN 0.790 nan 8.360 nan 0.000 0.419 111 T N 2.956 117.520 114.554 0.017 0.000 2.908 111 T HA 0.000 4.350 4.350 -0.001 0.000 0.301 111 T C 0.260 174.940 174.700 -0.033 0.000 1.019 111 T CA 0.498 62.591 62.100 -0.012 0.000 1.152 111 T CB 0.398 69.268 68.868 0.003 0.000 0.966 111 T HN 0.295 nan 8.240 nan 0.000 0.540 112 Q N 1.331 121.068 119.800 -0.105 0.000 2.195 112 Q HA 0.289 4.629 4.340 -0.001 0.000 0.250 112 Q C 1.469 177.311 176.000 -0.263 0.000 0.988 112 Q CA -1.053 54.638 55.803 -0.186 0.000 0.911 112 Q CB 1.020 29.554 28.738 -0.341 0.000 1.258 112 Q HN 0.908 nan 8.270 nan 0.000 0.475 113 W N 1.328 122.656 121.300 0.047 0.000 2.364 113 W HA -0.192 4.468 4.660 -0.001 0.000 0.281 113 W C 0.754 177.286 176.519 0.021 0.000 1.219 113 W CA 1.683 59.042 57.345 0.025 0.000 1.220 113 W CB -0.526 28.938 29.460 0.006 0.000 1.127 113 W HN 0.818 nan 8.180 nan 0.000 0.556 114 D N 0.487 120.101 120.400 -1.311 0.000 2.097 114 D HA -0.023 4.617 4.640 -0.001 0.000 0.197 114 D C 2.076 178.169 176.300 -0.345 0.000 0.984 114 D CA 2.455 55.886 54.000 -0.948 0.000 0.826 114 D CB -0.741 39.321 40.800 -1.231 0.000 0.973 114 D HN 0.287 nan 8.370 nan 0.000 0.460 115 G N 0.032 108.642 108.800 -0.317 0.000 2.551 115 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.186 115 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.186 115 G C 0.256 175.078 174.900 -0.129 0.000 1.002 115 G CA 0.324 45.334 45.100 -0.150 0.000 0.723 115 G HN 0.700 nan 8.290 nan 0.000 0.481 116 S N 1.115 116.719 115.700 -0.160 0.000 2.565 116 S HA 0.557 5.026 4.470 -0.001 0.000 0.276 116 S C -0.083 174.475 174.600 -0.070 0.000 1.326 116 S CA -0.369 57.775 58.200 -0.094 0.000 1.045 116 S CB 1.957 65.106 63.200 -0.084 0.000 0.918 116 S HN 0.146 nan 8.310 nan 0.000 0.505 117 E N 1.791 121.968 120.200 -0.038 0.000 2.159 117 E HA 0.129 4.478 4.350 -0.001 0.000 0.272 117 E C -0.466 176.121 176.600 -0.021 0.000 1.138 117 E CA -0.333 56.051 56.400 -0.026 0.000 0.915 117 E CB 0.399 30.088 29.700 -0.017 0.000 1.028 117 E HN 0.623 nan 8.360 nan 0.000 0.423 118 L N 6.925 128.132 121.223 -0.027 0.000 2.342 118 L HA 0.320 4.660 4.340 -0.001 0.000 0.285 118 L C -2.361 174.459 176.870 -0.084 0.000 1.095 118 L CA -1.796 53.035 54.840 -0.015 0.000 0.843 118 L CB 0.538 42.597 42.059 0.000 0.000 1.201 118 L HN 0.133 nan 8.230 nan 0.000 0.445 119 P HA 0.177 nan 4.420 nan 0.000 0.271 119 P C -1.024 176.091 177.300 -0.308 0.000 1.216 119 P CA -0.144 62.820 63.100 -0.227 0.000 0.776 119 P CB 1.178 32.810 31.700 -0.114 0.000 0.881 120 I N 3.473 123.651 120.570 -0.653 0.000 2.433 120 I HA 0.379 4.549 4.170 -0.001 0.000 0.292 120 I C -0.069 175.614 176.117 -0.724 0.000 1.001 120 I CA -0.974 59.954 61.300 -0.620 0.000 1.119 120 I CB 0.867 38.340 38.000 -0.878 0.000 1.289 120 I HN 0.322 nan 8.210 nan 0.000 0.438 121 Y N 1.827 121.650 120.300 -0.795 0.000 2.570 121 Y HA 0.378 4.928 4.550 -0.001 0.000 0.345 121 Y C 0.177 175.734 175.900 -0.571 0.000 1.014 121 Y CA -1.464 56.157 58.100 -0.798 0.000 1.063 121 Y CB 0.930 38.555 38.460 -1.391 0.000 1.272 121 Y HN 0.510 nan 8.280 nan 0.000 0.477 122 D N 0.408 120.704 120.400 -0.173 0.000 2.382 122 D HA 0.395 5.035 4.640 -0.001 0.000 0.245 122 D C 0.281 176.596 176.300 0.025 0.000 1.120 122 D CA 0.139 54.094 54.000 -0.074 0.000 0.890 122 D CB 1.212 42.010 40.800 -0.003 0.000 1.201 122 D HN 0.678 nan 8.370 nan 0.000 0.433 123 A N 3.500 126.337 122.820 0.027 0.000 2.359 123 A HA 0.053 4.372 4.320 -0.001 0.000 0.240 123 A C 1.760 179.413 177.584 0.116 0.000 1.306 123 A CA -0.059 52.066 52.037 0.147 0.000 0.898 123 A CB -0.322 18.686 19.000 0.015 0.000 0.956 123 A HN 0.505 nan 8.150 nan 0.000 0.497 124 K N 1.428 121.908 120.400 0.133 0.000 2.044 124 K HA -0.113 4.207 4.320 -0.001 0.000 0.210 124 K C -1.027 175.683 176.600 0.184 0.000 1.049 124 K CA 2.194 58.583 56.287 0.170 0.000 0.927 124 K CB -1.123 31.480 32.500 0.173 0.000 0.713 124 K HN 0.376 nan 8.250 nan 0.000 0.443 125 P HA -0.146 nan 4.420 nan 0.000 0.214 125 P C 1.134 178.500 177.300 0.111 0.000 1.163 125 P CA 0.965 64.163 63.100 0.164 0.000 0.883 125 P CB 0.027 31.844 31.700 0.195 0.000 0.788 126 L N -0.369 120.910 121.223 0.092 0.000 2.012 126 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 126 L C 2.595 179.468 176.870 0.006 0.000 1.073 126 L CA 1.790 56.642 54.840 0.020 0.000 0.748 126 L CB -2.120 39.935 42.059 -0.007 0.000 0.891 126 L HN 0.054 nan 8.230 nan 0.000 0.431 127 Q N -0.638 119.160 119.800 -0.003 0.000 2.061 127 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 127 Q C 1.864 177.928 176.000 0.107 0.000 0.984 127 Q CA 1.655 57.430 55.803 -0.048 0.000 0.846 127 Q CB -0.150 28.427 28.738 -0.268 0.000 0.902 127 Q HN 0.517 nan 8.270 nan 0.000 0.421 128 D N 0.269 120.782 120.400 0.189 0.000 2.117 128 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 128 D C 1.774 178.147 176.300 0.121 0.000 0.987 128 D CA 1.255 55.373 54.000 0.196 0.000 0.829 128 D CB -0.270 40.636 40.800 0.176 0.000 0.961 128 D HN 0.261 nan 8.370 nan 0.000 0.460 129 A N 1.172 124.039 122.820 0.080 0.000 1.873 129 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 129 A C 2.147 179.755 177.584 0.040 0.000 1.193 129 A CA 1.392 53.463 52.037 0.056 0.000 0.629 129 A CB -0.898 18.099 19.000 -0.005 0.000 0.826 129 A HN 0.271 nan 8.150 nan 0.000 0.447 130 L N 0.189 121.387 121.223 -0.040 0.000 2.187 130 L HA -0.112 4.227 4.340 -0.001 0.000 0.213 130 L C 2.304 179.118 176.870 -0.095 0.000 1.100 130 L CA 1.863 56.600 54.840 -0.172 0.000 0.765 130 L CB -0.567 41.322 42.059 -0.283 0.000 0.904 130 L HN 0.202 nan 8.230 nan 0.000 0.437 131 V N -0.722 119.215 119.914 0.039 0.000 2.270 131 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 131 V C 2.544 178.723 176.094 0.142 0.000 1.043 131 V CA 1.641 63.999 62.300 0.097 0.000 1.014 131 V CB -0.850 31.038 31.823 0.108 0.000 0.645 131 V HN 0.381 nan 8.190 nan 0.000 0.447 132 E N -0.374 119.934 120.200 0.181 0.000 2.130 132 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 132 E C 2.083 178.956 176.600 0.454 0.000 0.998 132 E CA 1.946 58.511 56.400 0.274 0.000 0.806 132 E CB -0.348 29.560 29.700 0.346 0.000 0.738 132 E HN 0.745 nan 8.360 nan 0.000 0.459 133 Y N 0.029 120.487 120.300 0.265 0.000 2.176 133 Y HA -0.051 4.499 4.550 -0.001 0.000 0.291 133 Y C 2.127 178.268 175.900 0.401 0.000 1.122 133 Y CA 1.079 59.380 58.100 0.335 0.000 1.128 133 Y CB -0.620 37.844 38.460 0.006 0.000 1.005 133 Y HN -0.043 nan 8.280 nan 0.000 0.509 134 F N -0.180 119.821 119.950 0.086 0.000 2.163 134 F HA 0.174 4.701 4.527 -0.001 0.000 0.297 134 F C 1.585 177.371 175.800 -0.023 0.000 1.094 134 F CA 0.466 58.455 58.000 -0.018 0.000 1.290 134 F CB -0.373 38.650 39.000 0.038 0.000 1.017 134 F HN 0.239 nan 8.300 nan 0.000 0.483 135 G N 0.417 109.325 108.800 0.180 0.000 2.631 135 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.504 135 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.504 135 G C -0.624 174.291 174.900 0.025 0.000 1.306 135 G CA -0.542 44.576 45.100 0.030 0.000 0.897 135 G HN 0.369 nan 8.290 nan 0.000 0.520 136 T N -2.732 111.802 114.554 -0.034 0.000 2.942 136 T HA 0.701 5.050 4.350 -0.001 0.000 0.289 136 T C 1.068 175.713 174.700 -0.093 0.000 1.044 136 T CA 0.573 62.649 62.100 -0.039 0.000 1.023 136 T CB 2.171 71.020 68.868 -0.031 0.000 1.123 136 T HN 0.761 nan 8.240 nan 0.000 0.512 137 E N 0.243 120.383 120.200 -0.099 0.000 2.169 137 E HA -0.241 4.108 4.350 -0.001 0.000 0.202 137 E C 1.685 178.209 176.600 -0.126 0.000 1.016 137 E CA 1.842 58.159 56.400 -0.137 0.000 0.817 137 E CB 0.027 29.667 29.700 -0.100 0.000 0.736 137 E HN 0.649 nan 8.360 nan 0.000 0.462 138 Q N -0.151 119.596 119.800 -0.088 0.000 2.036 138 Q HA -0.048 4.291 4.340 -0.001 0.000 0.195 138 Q C 0.635 176.588 176.000 -0.078 0.000 0.971 138 Q CA 0.690 56.450 55.803 -0.072 0.000 0.826 138 Q CB -0.381 28.326 28.738 -0.051 0.000 0.896 138 Q HN 0.116 nan 8.270 nan 0.000 0.449 139 D N 1.498 121.851 120.400 -0.079 0.000 2.619 139 D HA 0.080 4.720 4.640 -0.001 0.000 0.224 139 D C -0.649 175.577 176.300 -0.124 0.000 1.133 139 D CA 0.007 53.952 54.000 -0.092 0.000 1.017 139 D CB -0.055 40.694 40.800 -0.085 0.000 1.077 139 D HN -0.085 nan 8.370 nan 0.000 0.503 140 R N 1.848 122.276 120.500 -0.120 0.000 2.351 140 R HA 0.272 4.611 4.340 -0.001 0.000 0.318 140 R C 0.956 177.186 176.300 -0.116 0.000 1.055 140 R CA 0.364 56.396 56.100 -0.112 0.000 0.968 140 R CB 0.963 31.196 30.300 -0.111 0.000 0.974 140 R HN 0.326 nan 8.270 nan 0.000 0.439 141 R N 0.814 121.225 120.500 -0.149 0.000 2.091 141 R HA 0.256 4.596 4.340 -0.001 0.000 0.121 141 R C -0.025 176.005 176.300 -0.450 0.000 1.812 141 R CA -0.593 55.231 56.100 -0.460 0.000 1.565 141 R CB 0.293 30.266 30.300 -0.545 0.000 1.305 141 R HN 0.464 nan 8.270 nan 0.000 0.467 142 H N 1.519 120.593 119.070 0.006 0.000 2.486 142 H HA 0.176 4.731 4.556 -0.001 0.000 0.239 142 H C -1.088 174.129 175.328 -0.185 0.000 1.480 142 H CA -0.499 55.453 56.048 -0.159 0.000 1.324 142 H CB -0.263 29.249 29.762 -0.417 0.000 1.486 142 H HN 0.308 nan 8.280 nan 0.000 0.544 143 Y N -0.119 120.071 120.300 -0.182 0.000 2.432 143 Y HA 0.628 5.178 4.550 -0.001 0.000 0.322 143 Y C -2.565 173.120 175.900 -0.358 0.000 1.246 143 Y CA -3.446 54.421 58.100 -0.388 0.000 1.268 143 Y CB -0.247 38.051 38.460 -0.270 0.000 1.276 143 Y HN 0.057 nan 8.280 nan 0.000 0.499 144 P HA 0.219 nan 4.420 nan 0.000 0.267 144 P C -0.796 176.436 177.300 -0.114 0.000 1.205 144 P CA 0.020 62.985 63.100 -0.226 0.000 0.765 144 P CB 0.627 32.189 31.700 -0.230 0.000 0.828 145 A N 6.010 128.735 122.820 -0.159 0.000 2.567 145 A HA 0.122 4.441 4.320 -0.001 0.000 0.240 145 A C -1.778 175.797 177.584 -0.015 0.000 1.053 145 A CA -0.705 51.261 52.037 -0.118 0.000 0.755 145 A CB -1.248 17.706 19.000 -0.077 0.000 0.978 145 A HN 0.454 nan 8.150 nan 0.000 0.507 146 P HA 0.088 nan 4.420 nan 0.000 0.245 146 P C 1.017 178.329 177.300 0.020 0.000 1.123 146 P CA 2.318 65.444 63.100 0.043 0.000 0.853 146 P CB -0.128 31.608 31.700 0.060 0.000 0.786 147 G N 1.993 110.791 108.800 -0.002 0.000 2.159 147 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.227 147 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.227 147 G C 0.426 175.343 174.900 0.028 0.000 0.986 147 G CA 0.097 45.197 45.100 -0.000 0.000 0.651 147 G HN 0.690 nan 8.290 nan 0.000 0.523 148 S N -0.632 115.081 115.700 0.021 0.000 2.634 148 S HA 0.711 5.180 4.470 -0.001 0.000 0.261 148 S C -0.118 174.533 174.600 0.085 0.000 1.271 148 S CA -0.348 57.924 58.200 0.120 0.000 0.985 148 S CB 1.025 64.263 63.200 0.064 0.000 0.968 148 S HN 0.472 nan 8.310 nan 0.000 0.568 149 F N 0.846 120.803 119.950 0.011 0.000 2.334 149 F HA 0.410 4.936 4.527 -0.001 0.000 0.343 149 F C -0.328 175.494 175.800 0.036 0.000 1.136 149 F CA -1.162 56.850 58.000 0.020 0.000 1.237 149 F CB 0.505 39.516 39.000 0.018 0.000 1.525 149 F HN 0.325 nan 8.300 nan 0.000 0.528 150 I N 2.982 123.609 120.570 0.095 0.000 2.372 150 I HA 0.038 4.207 4.170 -0.001 0.000 0.298 150 I C 0.512 176.710 176.117 0.135 0.000 1.137 150 I CA -0.223 61.144 61.300 0.111 0.000 1.314 150 I CB 0.087 38.122 38.000 0.057 0.000 1.444 150 I HN 0.054 nan 8.210 nan 0.000 0.541 151 V N 7.546 127.571 119.914 0.185 0.000 2.673 151 V HA 0.097 4.217 4.120 -0.001 0.000 0.303 151 V C 0.139 176.405 176.094 0.286 0.000 1.046 151 V CA 0.351 62.764 62.300 0.187 0.000 1.126 151 V CB 0.838 32.745 31.823 0.140 0.000 0.934 151 V HN 0.940 nan 8.190 nan 0.000 0.487 152 C N 4.769 124.203 119.300 0.224 0.000 3.171 152 C HA 0.840 5.300 4.460 -0.001 0.000 0.308 152 C C 0.231 175.329 174.990 0.181 0.000 1.334 152 C CA -0.767 58.378 59.018 0.211 0.000 1.473 152 C CB 1.394 29.175 27.740 0.068 0.000 1.866 152 C HN 1.094 nan 8.230 nan 0.000 0.465 153 A N 3.011 125.901 122.820 0.118 0.000 2.260 153 A HA 0.836 5.155 4.320 -0.001 0.000 0.314 153 A C -0.426 177.118 177.584 -0.066 0.000 1.257 153 A CA -0.154 51.911 52.037 0.047 0.000 0.871 153 A CB 0.203 19.209 19.000 0.009 0.000 1.166 153 A HN 1.047 nan 8.150 nan 0.000 0.522 154 N N 1.665 120.339 118.700 -0.044 0.000 2.823 154 N HA 0.502 5.242 4.740 -0.001 0.000 0.251 154 N C -1.585 173.891 175.510 -0.056 0.000 1.392 154 N CA -0.727 52.280 53.050 -0.072 0.000 0.864 154 N CB 1.159 39.612 38.487 -0.058 0.000 1.481 154 N HN 0.463 nan 8.380 nan 0.000 0.508 155 K N -0.631 119.725 120.400 -0.073 0.000 2.532 155 K HA 0.763 5.083 4.320 -0.001 0.000 0.265 155 K C -0.910 175.640 176.600 -0.084 0.000 0.948 155 K CA -0.911 55.334 56.287 -0.071 0.000 0.842 155 K CB 2.698 35.148 32.500 -0.084 0.000 1.392 155 K HN 0.769 nan 8.250 nan 0.000 0.436 156 G N 0.012 108.766 108.800 -0.077 0.000 2.725 156 G HA2 0.735 4.695 3.960 -0.001 0.000 0.288 156 G HA3 0.735 4.695 3.960 -0.001 0.000 0.288 156 G C -1.782 173.067 174.900 -0.085 0.000 1.399 156 G CA -0.634 44.420 45.100 -0.077 0.000 0.859 156 G HN 0.377 nan 8.290 nan 0.000 0.479 157 V N -0.951 118.916 119.914 -0.079 0.000 3.023 157 V HA 0.811 4.931 4.120 -0.001 0.000 0.294 157 V C -1.201 174.869 176.094 -0.040 0.000 1.324 157 V CA -0.206 62.051 62.300 -0.071 0.000 0.979 157 V CB 1.936 33.680 31.823 -0.131 0.000 1.093 157 V HN 1.110 nan 8.190 nan 0.000 0.434 158 T N 4.331 118.873 114.554 -0.019 0.000 2.916 158 T HA 0.964 5.313 4.350 -0.001 0.000 0.305 158 T C -0.828 173.875 174.700 0.006 0.000 1.119 158 T CA 0.321 62.419 62.100 -0.003 0.000 1.008 158 T CB 1.615 70.480 68.868 -0.005 0.000 1.129 158 T HN 1.909 nan 8.240 nan 0.000 0.480 159 A N 2.571 125.399 122.820 0.014 0.000 2.586 159 A HA 0.750 5.069 4.320 -0.001 0.000 0.291 159 A C -1.525 176.063 177.584 0.006 0.000 1.062 159 A CA -0.861 51.183 52.037 0.011 0.000 0.666 159 A CB 1.180 20.193 19.000 0.022 0.000 1.281 159 A HN 0.713 nan 8.150 nan 0.000 0.421 160 E N 0.325 120.518 120.200 -0.011 0.000 2.243 160 E HA 0.664 5.014 4.350 -0.001 0.000 0.260 160 E C -0.400 176.170 176.600 -0.051 0.000 0.985 160 E CA -0.921 55.467 56.400 -0.020 0.000 0.858 160 E CB 1.308 30.993 29.700 -0.025 0.000 1.210 160 E HN 0.416 nan 8.360 nan 0.000 0.411 161 R N 2.020 122.486 120.500 -0.056 0.000 2.412 161 R HA 0.338 4.677 4.340 -0.001 0.000 0.304 161 R C -2.799 173.449 176.300 -0.086 0.000 1.066 161 R CA -2.084 53.944 56.100 -0.121 0.000 0.923 161 R CB 0.974 31.225 30.300 -0.082 0.000 1.156 161 R HN 0.366 nan 8.270 nan 0.000 0.513 162 P HA 0.103 nan 4.420 nan 0.000 0.277 162 P C 0.573 177.854 177.300 -0.032 0.000 1.276 162 P CA -0.535 62.530 63.100 -0.058 0.000 0.788 162 P CB 0.774 32.435 31.700 -0.066 0.000 1.114 163 K N 0.585 120.972 120.400 -0.022 0.000 2.127 163 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 163 K C 1.120 177.716 176.600 -0.006 0.000 1.047 163 K CA 2.183 58.464 56.287 -0.011 0.000 0.927 163 K CB -0.339 32.156 32.500 -0.009 0.000 0.716 163 K HN 0.644 nan 8.250 nan 0.000 0.450 164 N N -1.404 117.290 118.700 -0.010 0.000 2.425 164 N HA -0.146 4.594 4.740 -0.001 0.000 0.317 164 N C -0.803 174.702 175.510 -0.008 0.000 0.662 164 N CA -0.146 52.903 53.050 -0.002 0.000 0.791 164 N CB -0.339 38.149 38.487 0.001 0.000 2.252 164 N HN -0.082 nan 8.380 nan 0.000 1.331 165 D N 2.378 122.769 120.400 -0.014 0.000 5.044 165 D HA -0.107 4.533 4.640 -0.001 0.000 0.263 165 D C -0.247 176.034 176.300 -0.032 0.000 1.567 165 D CA 0.456 54.444 54.000 -0.020 0.000 1.204 165 D CB -0.332 40.454 40.800 -0.023 0.000 1.347 165 D HN 0.422 nan 8.370 nan 0.000 0.758 166 A N 4.350 127.159 122.820 -0.019 0.000 3.215 166 A HA 0.239 4.559 4.320 -0.001 0.000 0.269 166 A C -0.560 177.008 177.584 -0.026 0.000 1.517 166 A CA -0.648 51.372 52.037 -0.028 0.000 1.221 166 A CB 0.286 19.308 19.000 0.037 0.000 1.160 166 A HN 0.348 nan 8.150 nan 0.000 0.620 167 D N 0.909 121.278 120.400 -0.051 0.000 2.649 167 D HA 0.381 5.020 4.640 -0.001 0.000 0.249 167 D C -0.635 175.624 176.300 -0.068 0.000 1.112 167 D CA -0.402 53.573 54.000 -0.041 0.000 0.850 167 D CB 1.432 42.216 40.800 -0.026 0.000 1.399 167 D HN 0.072 nan 8.370 nan 0.000 0.503 168 M N 1.566 121.126 119.600 -0.066 0.000 2.289 168 M HA 0.157 4.636 4.480 -0.001 0.000 0.354 168 M C -0.019 176.250 176.300 -0.052 0.000 1.210 168 M CA -0.713 54.539 55.300 -0.081 0.000 1.174 168 M CB 0.074 32.620 32.600 -0.091 0.000 1.297 168 M HN -0.044 nan 8.290 nan 0.000 0.423 169 K N 3.654 124.025 120.400 -0.047 0.000 2.363 169 K HA 0.103 4.422 4.320 -0.001 0.000 0.289 169 K C -1.610 174.973 176.600 -0.027 0.000 1.063 169 K CA -1.244 55.025 56.287 -0.031 0.000 0.967 169 K CB 0.270 32.754 32.500 -0.027 0.000 0.987 169 K HN 0.283 nan 8.250 nan 0.000 0.473 170 P HA -0.233 nan 4.420 nan 0.000 0.222 170 P C 0.830 178.128 177.300 -0.003 0.000 1.154 170 P CA 1.327 64.422 63.100 -0.009 0.000 0.874 170 P CB 0.114 31.814 31.700 -0.000 0.000 0.787 171 G N -0.708 108.091 108.800 -0.003 0.000 3.392 171 G HA2 0.073 4.032 3.960 -0.001 0.000 0.247 171 G HA3 0.073 4.032 3.960 -0.001 0.000 0.247 171 G C -0.007 174.889 174.900 -0.006 0.000 1.161 171 G CA 0.013 45.116 45.100 0.004 0.000 1.739 171 G HN 0.305 nan 8.290 nan 0.000 0.619 172 Q N -1.293 118.495 119.800 -0.020 0.000 2.495 172 Q HA 0.723 5.063 4.340 -0.001 0.000 0.287 172 Q C -0.276 175.691 176.000 -0.055 0.000 1.078 172 Q CA -0.803 54.972 55.803 -0.047 0.000 0.793 172 Q CB 2.752 31.438 28.738 -0.088 0.000 1.459 172 Q HN 0.364 nan 8.270 nan 0.000 0.422 173 G N -0.712 108.039 108.800 -0.083 0.000 2.559 173 G HA2 0.303 4.262 3.960 -0.001 0.000 0.291 173 G HA3 0.303 4.262 3.960 -0.001 0.000 0.291 173 G C -1.358 173.493 174.900 -0.083 0.000 1.424 173 G CA -0.453 44.616 45.100 -0.053 0.000 0.786 173 G HN 0.591 nan 8.290 nan 0.000 0.485 174 Y N 0.081 120.424 120.300 0.071 0.000 2.397 174 Y HA 0.381 4.931 4.550 -0.001 0.000 0.292 174 Y C 1.849 177.823 175.900 0.123 0.000 1.115 174 Y CA 1.130 59.272 58.100 0.069 0.000 1.208 174 Y CB 0.615 39.092 38.460 0.029 0.000 1.046 174 Y HN 0.715 nan 8.280 nan 0.000 0.552 175 G N -0.764 108.260 108.800 0.374 0.000 2.660 175 G HA2 0.530 4.490 3.960 -0.001 0.000 0.294 175 G HA3 0.530 4.490 3.960 -0.001 0.000 0.294 175 G C -2.067 173.049 174.900 0.359 0.000 1.369 175 G CA -0.517 44.781 45.100 0.329 0.000 0.912 175 G HN -0.153 nan 8.290 nan 0.000 0.479 176 V N 1.913 122.008 119.914 0.301 0.000 2.823 176 V HA 0.954 5.074 4.120 -0.001 0.000 0.312 176 V C -1.376 174.916 176.094 0.329 0.000 1.072 176 V CA -0.697 61.766 62.300 0.272 0.000 0.937 176 V CB 1.865 33.769 31.823 0.134 0.000 1.013 176 V HN 0.923 nan 8.190 nan 0.000 0.430 177 W N 3.988 125.363 121.300 0.126 0.000 3.118 177 W HA 0.866 5.526 4.660 -0.001 0.000 0.328 177 W C -1.379 175.200 176.519 0.100 0.000 1.239 177 W CA -0.650 56.767 57.345 0.120 0.000 1.176 177 W CB 0.959 30.448 29.460 0.049 0.000 1.433 177 W HN 0.743 nan 8.180 nan 0.000 0.562 178 S N 0.644 116.375 115.700 0.051 0.000 2.565 178 S HA 0.891 5.360 4.470 -0.001 0.000 0.269 178 S C -1.202 173.500 174.600 0.170 0.000 1.153 178 S CA -0.603 57.518 58.200 -0.131 0.000 0.835 178 S CB 1.647 64.736 63.200 -0.185 0.000 1.122 178 S HN 1.478 nan 8.310 nan 0.000 0.462 179 A N 0.738 123.614 122.820 0.093 0.000 2.606 179 A HA 0.906 5.225 4.320 -0.001 0.000 0.293 179 A C -1.478 176.064 177.584 -0.071 0.000 1.082 179 A CA -0.778 51.291 52.037 0.054 0.000 0.685 179 A CB 1.337 20.457 19.000 0.200 0.000 1.284 179 A HN 1.360 nan 8.150 nan 0.000 0.408 180 I N -0.102 120.375 120.570 -0.154 0.000 2.865 180 I HA 0.835 5.004 4.170 -0.001 0.000 0.302 180 I C -0.621 175.418 176.117 -0.129 0.000 1.140 180 I CA -0.761 60.453 61.300 -0.143 0.000 1.021 180 I CB 2.117 40.001 38.000 -0.193 0.000 1.233 180 I HN 1.182 nan 8.210 nan 0.000 0.427 181 A N 6.565 129.355 122.820 -0.051 0.000 2.459 181 A HA 0.724 5.043 4.320 -0.001 0.000 0.296 181 A C -1.872 175.701 177.584 -0.019 0.000 1.039 181 A CA -0.382 51.612 52.037 -0.071 0.000 0.698 181 A CB 1.453 20.386 19.000 -0.111 0.000 1.261 181 A HN 0.629 nan 8.150 nan 0.000 0.405 182 I N 1.425 121.922 120.570 -0.121 0.000 2.465 182 I HA 0.700 4.870 4.170 -0.001 0.000 0.291 182 I C -0.712 175.106 176.117 -0.499 0.000 1.014 182 I CA -0.219 60.847 61.300 -0.390 0.000 1.093 182 I CB 2.135 39.825 38.000 -0.516 0.000 1.267 182 I HN 0.382 nan 8.210 nan 0.000 0.431 183 S N 7.619 123.015 115.700 -0.506 0.000 2.733 183 S HA 0.518 4.987 4.470 -0.001 0.000 0.307 183 S C -0.747 173.799 174.600 -0.091 0.000 1.127 183 S CA -0.353 57.671 58.200 -0.292 0.000 1.097 183 S CB 0.130 63.067 63.200 -0.438 0.000 1.003 183 S HN 0.375 nan 8.310 nan 0.000 0.477 184 F N 2.586 122.548 119.950 0.020 0.000 2.538 184 F HA 0.362 4.888 4.527 -0.001 0.000 0.371 184 F C 1.176 177.050 175.800 0.124 0.000 1.087 184 F CA -0.669 57.314 58.000 -0.028 0.000 1.250 184 F CB 0.151 39.013 39.000 -0.231 0.000 1.110 184 F HN 0.610 nan 8.300 nan 0.000 0.570 185 A N 4.368 127.339 122.820 0.252 0.000 2.462 185 A HA 0.139 4.458 4.320 -0.001 0.000 0.243 185 A C 1.584 179.192 177.584 0.040 0.000 1.076 185 A CA -0.433 51.620 52.037 0.028 0.000 0.773 185 A CB 0.225 19.215 19.000 -0.017 0.000 1.010 185 A HN 0.972 nan 8.150 nan 0.000 0.493 186 K N 0.125 120.504 120.400 -0.035 0.000 2.057 186 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 186 K C -0.165 176.437 176.600 0.003 0.000 1.049 186 K CA 1.844 58.134 56.287 0.005 0.000 0.931 186 K CB 0.102 32.588 32.500 -0.023 0.000 0.714 186 K HN 0.843 nan 8.250 nan 0.000 0.440 187 D N -0.754 119.635 120.400 -0.019 0.000 2.420 187 D HA 0.180 4.819 4.640 -0.001 0.000 0.255 187 D C -2.356 173.937 176.300 -0.012 0.000 1.185 187 D CA -2.390 51.603 54.000 -0.011 0.000 0.904 187 D CB 1.738 42.531 40.800 -0.011 0.000 1.102 187 D HN -0.149 nan 8.370 nan 0.000 0.534 188 P HA -0.018 nan 4.420 nan 0.000 0.236 188 P C 0.800 178.097 177.300 -0.004 0.000 1.172 188 P CA 0.746 63.850 63.100 0.006 0.000 0.759 188 P CB 0.354 32.063 31.700 0.016 0.000 0.843 189 T N -1.789 112.759 114.554 -0.010 0.000 3.043 189 T HA -0.013 4.337 4.350 -0.001 0.000 0.263 189 T C 1.518 176.206 174.700 -0.019 0.000 1.094 189 T CA 0.874 62.966 62.100 -0.013 0.000 1.127 189 T CB 0.111 68.971 68.868 -0.012 0.000 0.905 189 T HN 0.263 nan 8.240 nan 0.000 0.490 190 K N 0.013 120.400 120.400 -0.022 0.000 2.485 190 K HA 0.105 4.424 4.320 -0.001 0.000 0.200 190 K C -0.560 176.016 176.600 -0.039 0.000 1.344 190 K CA 0.111 56.381 56.287 -0.029 0.000 0.948 190 K CB 0.916 33.403 32.500 -0.021 0.000 1.454 190 K HN 0.062 nan 8.250 nan 0.000 0.502 191 D N 0.793 121.168 120.400 -0.042 0.000 2.326 191 D HA 0.149 4.788 4.640 -0.001 0.000 0.251 191 D C -0.975 175.303 176.300 -0.037 0.000 1.023 191 D CA -0.175 53.790 54.000 -0.057 0.000 0.966 191 D CB 2.038 42.780 40.800 -0.097 0.000 1.156 191 D HN 0.007 nan 8.370 nan 0.000 0.494 192 S N -0.290 115.403 115.700 -0.012 0.000 2.509 192 S HA 0.382 4.851 4.470 -0.001 0.000 0.297 192 S C -0.287 174.452 174.600 0.231 0.000 1.118 192 S CA -0.602 57.643 58.200 0.075 0.000 1.074 192 S CB 0.698 63.889 63.200 -0.015 0.000 1.038 192 S HN 0.298 nan 8.310 nan 0.000 0.498 193 S N 3.718 119.543 115.700 0.207 0.000 2.576 193 S HA 0.318 4.788 4.470 -0.001 0.000 0.276 193 S C -0.102 174.623 174.600 0.208 0.000 1.339 193 S CA -0.288 58.029 58.200 0.194 0.000 1.039 193 S CB 0.505 63.737 63.200 0.053 0.000 0.902 193 S HN 0.771 nan 8.310 nan 0.000 0.516 194 M N 3.001 122.658 119.600 0.096 0.000 2.456 194 M HA 0.591 5.071 4.480 -0.001 0.000 0.324 194 M C -1.895 174.163 176.300 -0.403 0.000 1.124 194 M CA -0.565 54.605 55.300 -0.217 0.000 0.959 194 M CB 0.854 33.351 32.600 -0.171 0.000 1.692 194 M HN 0.488 nan 8.290 nan 0.000 0.444 195 F N 2.917 122.693 119.950 -0.290 0.000 2.450 195 F HA 0.717 5.243 4.527 -0.001 0.000 0.332 195 F C -0.506 175.141 175.800 -0.256 0.000 1.093 195 F CA -0.645 57.212 58.000 -0.240 0.000 1.003 195 F CB 2.026 40.924 39.000 -0.170 0.000 1.151 195 F HN 0.231 nan 8.300 nan 0.000 0.474 196 V N 2.629 122.564 119.914 0.036 0.000 2.668 196 V HA 0.433 4.552 4.120 -0.001 0.000 0.304 196 V C -1.284 174.790 176.094 -0.033 0.000 1.071 196 V CA -0.823 61.451 62.300 -0.043 0.000 0.894 196 V CB 2.082 33.855 31.823 -0.083 0.000 1.008 196 V HN 0.779 nan 8.190 nan 0.000 0.425 197 E N 2.894 123.068 120.200 -0.044 0.000 2.314 197 E HA 0.811 5.160 4.350 -0.001 0.000 0.272 197 E C -1.298 175.277 176.600 -0.041 0.000 0.884 197 E CA -0.929 55.433 56.400 -0.063 0.000 0.753 197 E CB 3.033 32.662 29.700 -0.118 0.000 1.213 197 E HN 0.673 nan 8.360 nan 0.000 0.432 198 D N 1.051 121.432 120.400 -0.031 0.000 2.626 198 D HA 0.782 5.421 4.640 -0.001 0.000 0.278 198 D C -1.619 174.571 176.300 -0.183 0.000 1.211 198 D CA -0.659 53.324 54.000 -0.028 0.000 0.903 198 D CB 1.975 42.828 40.800 0.090 0.000 1.408 198 D HN 0.732 nan 8.370 nan 0.000 0.454 199 A N -0.462 122.122 122.820 -0.393 0.000 2.511 199 A HA 0.886 5.205 4.320 -0.001 0.000 0.293 199 A C -0.408 176.528 177.584 -1.080 0.000 1.098 199 A CA -0.118 51.308 52.037 -1.018 0.000 0.643 199 A CB 1.055 19.707 19.000 -0.581 0.000 1.302 199 A HN 1.341 nan 8.150 nan 0.000 0.446 200 G N -1.951 106.004 108.800 -1.408 0.000 2.348 200 G HA2 0.675 4.634 3.960 -0.001 0.000 0.296 200 G HA3 0.675 4.634 3.960 -0.001 0.000 0.296 200 G C -1.326 173.482 174.900 -0.154 0.000 1.258 200 G CA 0.396 45.288 45.100 -0.347 0.000 0.868 200 G HN 1.867 nan 8.290 nan 0.000 0.488 201 V N -1.457 118.709 119.914 0.421 0.000 3.126 201 V HA 0.864 4.983 4.120 -0.001 0.000 0.314 201 V C -1.041 175.463 176.094 0.684 0.000 1.138 201 V CA -0.857 61.712 62.300 0.448 0.000 1.034 201 V CB 2.428 34.405 31.823 0.257 0.000 1.075 201 V HN 0.897 nan 8.190 nan 0.000 0.442 202 W N 1.067 122.544 121.300 0.295 0.000 2.957 202 W HA 0.483 5.142 4.660 -0.001 0.000 0.336 202 W C -0.260 176.381 176.519 0.203 0.000 1.087 202 W CA -0.566 56.897 57.345 0.197 0.000 1.235 202 W CB 2.537 32.097 29.460 0.167 0.000 1.399 202 W HN 0.714 nan 8.180 nan 0.000 0.480 203 E N 3.106 123.251 120.200 -0.093 0.000 2.419 203 E HA 0.113 4.463 4.350 -0.001 0.000 0.190 203 E C 0.479 176.882 176.600 -0.328 0.000 1.040 203 E CA 0.173 56.528 56.400 -0.076 0.000 0.900 203 E CB 1.040 30.677 29.700 -0.104 0.000 1.054 203 E HN 0.171 nan 8.360 nan 0.000 0.462 204 T N 1.183 115.246 114.554 -0.818 0.000 2.844 204 T HA 0.453 4.802 4.350 -0.001 0.000 0.274 204 T C -2.313 171.890 174.700 -0.829 0.000 0.991 204 T CA -1.658 59.976 62.100 -0.776 0.000 0.983 204 T CB 1.681 70.032 68.868 -0.861 0.000 1.310 204 T HN -0.076 nan 8.240 nan 0.000 0.596 205 P HA 0.239 nan 4.420 nan 0.000 0.379 205 P C -1.029 176.159 177.300 -0.188 0.000 1.415 205 P CA -0.280 62.543 63.100 -0.461 0.000 1.586 205 P CB 0.164 31.427 31.700 -0.729 0.000 1.708 206 N N 1.266 119.884 118.700 -0.136 0.000 2.434 206 N HA 0.091 4.830 4.740 -0.001 0.000 0.272 206 N C 0.805 176.308 175.510 -0.010 0.000 1.040 206 N CA 0.060 53.071 53.050 -0.065 0.000 0.956 206 N CB 1.324 39.773 38.487 -0.063 0.000 1.108 206 N HN -0.122 nan 8.380 nan 0.000 0.481 207 E N 2.270 122.449 120.200 -0.035 0.000 2.086 207 E HA -0.254 4.096 4.350 -0.001 0.000 0.200 207 E C 0.410 176.971 176.600 -0.065 0.000 1.012 207 E CA 2.045 58.396 56.400 -0.082 0.000 0.812 207 E CB 0.204 29.849 29.700 -0.092 0.000 0.743 207 E HN 0.671 nan 8.360 nan 0.000 0.453 208 D N 0.537 120.920 120.400 -0.028 0.000 2.133 208 D HA -0.225 4.414 4.640 -0.001 0.000 0.192 208 D C 1.660 177.964 176.300 0.007 0.000 1.001 208 D CA 1.319 55.310 54.000 -0.015 0.000 0.844 208 D CB -0.556 40.241 40.800 -0.005 0.000 0.944 208 D HN 0.347 nan 8.370 nan 0.000 0.447 209 E N -0.245 119.996 120.200 0.068 0.000 2.085 209 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 209 E C 2.070 178.793 176.600 0.205 0.000 0.994 209 E CA 0.377 56.888 56.400 0.185 0.000 0.801 209 E CB -0.133 29.715 29.700 0.247 0.000 0.743 209 E HN 0.141 nan 8.360 nan 0.000 0.453 210 L N 0.924 122.198 121.223 0.085 0.000 1.988 210 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 210 L C 2.080 178.701 176.870 -0.415 0.000 1.071 210 L CA 1.464 56.028 54.840 -0.460 0.000 0.744 210 L CB -0.553 41.192 42.059 -0.524 0.000 0.893 210 L HN 0.142 nan 8.230 nan 0.000 0.433 211 L N -0.270 120.799 121.223 -0.255 0.000 2.010 211 L HA -0.310 4.029 4.340 -0.001 0.000 0.219 211 L C 2.647 179.413 176.870 -0.174 0.000 1.077 211 L CA 2.150 56.908 54.840 -0.136 0.000 0.773 211 L CB -1.376 40.663 42.059 -0.033 0.000 0.892 211 L HN 0.403 nan 8.230 nan 0.000 0.436 212 E N -1.178 118.951 120.200 -0.118 0.000 2.049 212 E HA -0.280 4.070 4.350 -0.001 0.000 0.198 212 E C 2.021 178.539 176.600 -0.136 0.000 1.007 212 E CA 1.591 57.937 56.400 -0.089 0.000 0.809 212 E CB -0.448 29.239 29.700 -0.022 0.000 0.749 212 E HN 0.412 nan 8.360 nan 0.000 0.450 213 Y N 0.892 120.975 120.300 -0.360 0.000 2.081 213 Y HA -0.268 4.281 4.550 -0.001 0.000 0.280 213 Y C 1.830 177.410 175.900 -0.532 0.000 1.163 213 Y CA 1.362 59.171 58.100 -0.485 0.000 1.135 213 Y CB -0.759 37.142 38.460 -0.933 0.000 0.970 213 Y HN 0.011 nan 8.280 nan 0.000 0.498 214 L N 0.667 121.399 121.223 -0.820 0.000 1.971 214 L HA -0.236 4.104 4.340 -0.001 0.000 0.215 214 L C 2.608 179.076 176.870 -0.670 0.000 1.072 214 L CA 2.367 56.572 54.840 -1.058 0.000 0.758 214 L CB -1.249 40.065 42.059 -1.242 0.000 0.889 214 L HN 0.194 nan 8.230 nan 0.000 0.433 215 E N -0.290 119.687 120.200 -0.372 0.000 2.204 215 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 215 E C 2.113 178.659 176.600 -0.090 0.000 0.990 215 E CA 1.035 57.364 56.400 -0.119 0.000 0.821 215 E CB -0.292 29.373 29.700 -0.059 0.000 0.750 215 E HN 0.512 nan 8.360 nan 0.000 0.477 216 G N 1.087 109.790 108.800 -0.162 0.000 2.414 216 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.215 216 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.215 216 G C 1.741 176.569 174.900 -0.120 0.000 1.188 216 G CA 0.345 45.375 45.100 -0.117 0.000 0.783 216 G HN 0.150 nan 8.290 nan 0.000 0.537 217 R N 0.597 120.934 120.500 -0.271 0.000 2.119 217 R HA -0.095 4.244 4.340 -0.001 0.000 0.246 217 R C 2.760 179.053 176.300 -0.011 0.000 1.146 217 R CA 1.190 57.134 56.100 -0.259 0.000 0.962 217 R CB -0.509 29.450 30.300 -0.568 0.000 0.863 217 R HN 0.383 nan 8.270 nan 0.000 0.442 218 R N 0.574 121.144 120.500 0.117 0.000 2.112 218 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 218 R C 2.213 178.614 176.300 0.168 0.000 1.137 218 R CA 1.806 58.026 56.100 0.200 0.000 0.944 218 R CB -0.417 30.047 30.300 0.273 0.000 0.857 218 R HN 0.316 nan 8.270 nan 0.000 0.435 219 K N 0.132 120.623 120.400 0.152 0.000 2.209 219 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 219 K C 2.171 178.826 176.600 0.093 0.000 1.048 219 K CA 1.159 57.539 56.287 0.155 0.000 0.940 219 K CB -0.111 32.350 32.500 -0.065 0.000 0.729 219 K HN 0.193 nan 8.250 nan 0.000 0.451 220 A N 1.655 124.506 122.820 0.052 0.000 1.841 220 A HA -0.154 4.166 4.320 -0.001 0.000 0.214 220 A C 2.184 179.798 177.584 0.051 0.000 1.195 220 A CA 1.376 53.440 52.037 0.046 0.000 0.611 220 A CB -0.503 18.520 19.000 0.038 0.000 0.835 220 A HN 0.134 nan 8.150 nan 0.000 0.443 221 M N -0.346 119.284 119.600 0.050 0.000 2.106 221 M HA -0.241 4.238 4.480 -0.001 0.000 0.259 221 M C 2.499 178.801 176.300 0.002 0.000 1.068 221 M CA 1.577 56.892 55.300 0.025 0.000 1.100 221 M CB -0.581 32.032 32.600 0.021 0.000 1.351 221 M HN 0.538 nan 8.290 nan 0.000 0.404 222 A N 0.404 123.246 122.820 0.038 0.000 1.828 222 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 222 A C 2.111 179.712 177.584 0.028 0.000 1.203 222 A CA 2.064 54.116 52.037 0.025 0.000 0.614 222 A CB -0.845 18.255 19.000 0.166 0.000 0.844 222 A HN 0.421 nan 8.150 nan 0.000 0.445 223 K N -0.493 119.953 120.400 0.076 0.000 2.218 223 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 223 K C 2.329 178.955 176.600 0.042 0.000 1.046 223 K CA 1.385 57.709 56.287 0.062 0.000 0.933 223 K CB -0.168 32.371 32.500 0.064 0.000 0.728 223 K HN 0.454 nan 8.250 nan 0.000 0.454 224 S N 0.555 116.271 115.700 0.028 0.000 2.355 224 S HA -0.068 4.401 4.470 -0.001 0.000 0.222 224 S C 1.802 176.396 174.600 -0.011 0.000 1.031 224 S CA 1.020 59.232 58.200 0.020 0.000 0.993 224 S CB -0.130 63.080 63.200 0.017 0.000 0.859 224 S HN 0.281 nan 8.310 nan 0.000 0.453 225 I N 1.632 122.154 120.570 -0.080 0.000 2.194 225 I HA -0.254 3.915 4.170 -0.001 0.000 0.246 225 I C 2.636 178.678 176.117 -0.125 0.000 1.093 225 I CA 1.168 62.342 61.300 -0.209 0.000 1.355 225 I CB -0.526 37.289 38.000 -0.308 0.000 1.046 225 I HN 0.341 nan 8.210 nan 0.000 0.413 226 A N 1.399 124.202 122.820 -0.028 0.000 1.834 226 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 226 A C 2.228 179.923 177.584 0.185 0.000 1.203 226 A CA 2.131 54.209 52.037 0.067 0.000 0.621 226 A CB -0.991 18.041 19.000 0.053 0.000 0.841 226 A HN 0.631 nan 8.150 nan 0.000 0.446 227 E N -0.732 119.568 120.200 0.166 0.000 2.409 227 E HA -0.173 4.176 4.350 -0.001 0.000 0.198 227 E C 1.839 178.575 176.600 0.227 0.000 1.024 227 E CA 0.972 57.506 56.400 0.224 0.000 0.861 227 E CB -0.832 28.951 29.700 0.139 0.000 0.788 227 E HN 0.515 nan 8.360 nan 0.000 0.521 228 C N 0.999 120.413 119.300 0.190 0.000 2.413 228 C HA -0.027 4.433 4.460 -0.001 0.000 0.277 228 C C 2.758 177.925 174.990 0.295 0.000 1.265 228 C CA 1.331 60.460 59.018 0.184 0.000 1.752 228 C CB -1.463 26.339 27.740 0.103 0.000 1.998 228 C HN 0.700 nan 8.230 nan 0.000 0.489 229 G N -0.272 108.819 108.800 0.485 0.000 2.422 229 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 229 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 229 G C 1.623 176.670 174.900 0.245 0.000 1.146 229 G CA 1.068 46.532 45.100 0.607 0.000 0.769 229 G HN 0.654 nan 8.290 nan 0.000 0.547 230 Q N 1.502 121.249 119.800 -0.089 0.000 2.152 230 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 230 Q C 1.741 177.473 176.000 -0.446 0.000 0.985 230 Q CA 2.403 57.737 55.803 -0.782 0.000 0.863 230 Q CB -0.881 27.461 28.738 -0.660 0.000 0.904 230 Q HN 0.465 nan 8.270 nan 0.000 0.422 231 D N 0.448 120.782 120.400 -0.110 0.000 2.097 231 D HA -0.078 4.562 4.640 -0.001 0.000 0.195 231 D C 1.679 178.076 176.300 0.161 0.000 0.989 231 D CA 2.260 56.268 54.000 0.014 0.000 0.827 231 D CB -0.195 40.640 40.800 0.059 0.000 0.966 231 D HN 0.485 nan 8.370 nan 0.000 0.456 232 A N -0.208 122.697 122.820 0.143 0.000 2.167 232 A HA -0.035 4.285 4.320 -0.001 0.000 0.214 232 A C -0.121 177.588 177.584 0.209 0.000 1.151 232 A CA 0.524 52.650 52.037 0.149 0.000 0.735 232 A CB -0.573 18.512 19.000 0.142 0.000 0.802 232 A HN 0.393 nan 8.150 nan 0.000 0.467 233 H N -1.886 117.072 119.070 -0.187 0.000 2.692 233 H HA -0.123 4.432 4.556 -0.001 0.000 0.316 233 H C 0.126 175.520 175.328 0.110 0.000 1.176 233 H CA 0.304 56.167 56.048 -0.309 0.000 1.142 233 H CB -2.246 27.368 29.762 -0.247 0.000 1.475 233 H HN 0.765 nan 8.280 nan 0.000 0.423 234 A N 0.608 123.660 122.820 0.386 0.000 2.343 234 A HA 0.738 5.057 4.320 -0.001 0.000 0.308 234 A C 0.021 177.747 177.584 0.236 0.000 1.092 234 A CA -0.043 52.140 52.037 0.243 0.000 0.751 234 A CB 1.362 20.391 19.000 0.048 0.000 1.203 234 A HN 0.403 nan 8.150 nan 0.000 0.452 235 S N 1.517 117.241 115.700 0.040 0.000 2.503 235 S HA 0.828 5.298 4.470 -0.001 0.000 0.301 235 S C -0.362 174.065 174.600 -0.289 0.000 1.087 235 S CA -0.560 57.595 58.200 -0.074 0.000 1.042 235 S CB 0.879 63.963 63.200 -0.194 0.000 1.043 235 S HN 0.437 nan 8.310 nan 0.000 0.489 236 F N 1.227 121.204 119.950 0.045 0.000 2.181 236 F HA 0.489 5.016 4.527 -0.001 0.000 0.285 236 F C 2.029 177.858 175.800 0.048 0.000 1.134 236 F CA -0.364 57.669 58.000 0.055 0.000 1.139 236 F CB 0.387 39.413 39.000 0.044 0.000 1.614 236 F HN 0.712 nan 8.300 nan 0.000 0.519 237 E N -0.819 119.557 120.200 0.293 0.000 2.661 237 E HA 0.090 4.439 4.350 -0.001 0.000 0.202 237 E C -1.028 175.728 176.600 0.260 0.000 0.911 237 E CA 0.546 57.074 56.400 0.212 0.000 1.581 237 E CB 0.806 30.616 29.700 0.184 0.000 1.667 237 E HN 0.523 nan 8.360 nan 0.000 0.911 238 S N -0.085 115.811 115.700 0.327 0.000 2.548 238 S HA 0.600 5.069 4.470 -0.001 0.000 0.278 238 S C -0.906 173.874 174.600 0.301 0.000 1.150 238 S CA -0.796 57.608 58.200 0.340 0.000 0.907 238 S CB 1.777 65.279 63.200 0.503 0.000 1.108 238 S HN -0.005 nan 8.310 nan 0.000 0.459 239 S N 1.319 117.067 115.700 0.080 0.000 2.501 239 S HA 0.696 5.166 4.470 -0.001 0.000 0.301 239 S C -1.518 173.030 174.600 -0.087 0.000 1.096 239 S CA -0.632 57.566 58.200 -0.002 0.000 1.063 239 S CB 0.377 63.479 63.200 -0.164 0.000 1.042 239 S HN 0.688 nan 8.310 nan 0.000 0.494 240 W N 2.604 123.778 121.300 -0.211 0.000 2.532 240 W HA 0.683 5.342 4.660 -0.001 0.000 0.321 240 W C -0.536 175.867 176.519 -0.193 0.000 1.037 240 W CA -0.506 56.750 57.345 -0.149 0.000 1.220 240 W CB 0.639 29.988 29.460 -0.185 0.000 1.361 240 W HN 0.362 nan 8.180 nan 0.000 0.468 241 I N 2.951 123.451 120.570 -0.116 0.000 2.730 241 I HA 0.885 5.054 4.170 -0.001 0.000 0.298 241 I C 0.392 176.284 176.117 -0.374 0.000 1.089 241 I CA -0.990 60.167 61.300 -0.239 0.000 1.041 241 I CB 2.243 40.086 38.000 -0.261 0.000 1.235 241 I HN 0.512 nan 8.210 nan 0.000 0.423 242 G N 3.232 111.683 108.800 -0.581 0.000 2.687 242 G HA2 0.831 4.790 3.960 -0.001 0.000 0.291 242 G HA3 0.831 4.790 3.960 -0.001 0.000 0.291 242 G C -1.871 172.448 174.900 -0.968 0.000 1.420 242 G CA -0.439 44.257 45.100 -0.673 0.000 0.796 242 G HN 0.365 nan 8.290 nan 0.000 0.485 243 F N -0.930 118.970 119.950 -0.083 0.000 2.645 243 F HA 0.815 5.342 4.527 -0.001 0.000 0.310 243 F C 0.177 175.927 175.800 -0.084 0.000 1.102 243 F CA -0.851 57.117 58.000 -0.053 0.000 0.952 243 F CB 2.385 41.375 39.000 -0.016 0.000 1.326 243 F HN 0.798 nan 8.300 nan 0.000 0.456 244 A N 1.410 124.355 122.820 0.207 0.000 2.455 244 A HA 0.858 5.178 4.320 -0.001 0.000 0.300 244 A C -1.922 175.763 177.584 0.167 0.000 1.040 244 A CA -0.709 51.384 52.037 0.093 0.000 0.697 244 A CB 1.174 20.233 19.000 0.098 0.000 1.265 244 A HN 0.948 nan 8.150 nan 0.000 0.407 245 Y N -1.237 119.171 120.300 0.180 0.000 2.625 245 Y HA 0.905 5.454 4.550 -0.001 0.000 0.338 245 Y C -0.416 175.561 175.900 0.128 0.000 1.123 245 Y CA -0.888 57.309 58.100 0.162 0.000 1.046 245 Y CB 1.746 40.286 38.460 0.133 0.000 1.299 245 Y HN 0.691 nan 8.280 nan 0.000 0.464 246 T N 2.194 117.013 114.554 0.441 0.000 3.012 246 T HA 0.437 4.786 4.350 -0.001 0.000 0.330 246 T C -1.810 173.015 174.700 0.208 0.000 1.321 246 T CA -0.574 61.719 62.100 0.322 0.000 1.067 246 T CB 1.499 70.493 68.868 0.210 0.000 1.235 246 T HN 0.784 nan 8.240 nan 0.000 0.479 247 M N 4.960 124.648 119.600 0.147 0.000 2.238 247 M HA 0.744 5.223 4.480 -0.001 0.000 0.350 247 M C -1.197 175.175 176.300 0.120 0.000 1.138 247 M CA -0.464 54.902 55.300 0.110 0.000 1.040 247 M CB 0.553 33.178 32.600 0.043 0.000 1.639 247 M HN 0.643 nan 8.290 nan 0.000 0.451 248 M N 2.954 122.637 119.600 0.139 0.000 2.811 248 M HA 0.764 5.243 4.480 -0.001 0.000 0.303 248 M C -0.298 176.078 176.300 0.125 0.000 1.227 248 M CA -0.299 55.069 55.300 0.114 0.000 0.874 248 M CB 1.575 34.232 32.600 0.096 0.000 1.681 248 M HN 0.664 nan 8.290 nan 0.000 0.500 249 E N -2.175 118.079 120.200 0.091 0.000 2.245 249 E HA 0.615 4.965 4.350 -0.001 0.000 0.199 249 E C -2.556 174.072 176.600 0.048 0.000 0.951 249 E CA -1.329 55.124 56.400 0.088 0.000 0.866 249 E CB -0.983 28.767 29.700 0.083 0.000 2.026 249 E HN 0.262 nan 8.360 nan 0.000 0.436 250 P HA -0.270 nan 4.420 nan 0.000 0.144 250 P C 0.518 177.823 177.300 0.007 0.000 1.077 250 P CA 3.053 66.165 63.100 0.019 0.000 0.530 250 P CB -0.601 31.113 31.700 0.024 0.000 0.565 251 G N -3.085 105.715 108.800 -0.000 0.000 2.138 251 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.193 251 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.193 251 G C -0.099 174.802 174.900 0.002 0.000 0.998 251 G CA -0.031 45.066 45.100 -0.005 0.000 0.668 251 G HN 0.488 nan 8.290 nan 0.000 0.516 252 Q N -0.473 119.332 119.800 0.009 0.000 2.306 252 Q HA 0.728 5.067 4.340 -0.001 0.000 0.241 252 Q C 0.204 176.212 176.000 0.014 0.000 0.948 252 Q CA -0.377 55.436 55.803 0.016 0.000 0.886 252 Q CB 2.189 30.943 28.738 0.028 0.000 1.227 252 Q HN 0.514 nan 8.270 nan 0.000 0.457 253 I N -0.143 120.436 120.570 0.015 0.000 2.562 253 I HA 0.698 4.867 4.170 -0.001 0.000 0.301 253 I C -0.694 175.438 176.117 0.025 0.000 1.003 253 I CA -0.503 60.806 61.300 0.015 0.000 1.127 253 I CB 1.475 39.479 38.000 0.008 0.000 1.304 253 I HN 0.670 nan 8.210 nan 0.000 0.446 254 G N 5.402 114.221 108.800 0.032 0.000 2.638 254 G HA2 0.339 4.298 3.960 -0.001 0.000 0.302 254 G HA3 0.339 4.298 3.960 -0.001 0.000 0.302 254 G C -1.924 172.998 174.900 0.036 0.000 1.365 254 G CA -0.586 44.541 45.100 0.045 0.000 0.987 254 G HN 0.595 nan 8.290 nan 0.000 0.495 255 N N -0.050 118.669 118.700 0.032 0.000 2.240 255 N HA 0.721 5.461 4.740 -0.001 0.000 0.302 255 N C -1.094 174.425 175.510 0.016 0.000 1.106 255 N CA -0.398 52.660 53.050 0.014 0.000 0.778 255 N CB 2.472 40.962 38.487 0.004 0.000 1.431 255 N HN 0.754 nan 8.380 nan 0.000 0.479 256 A N 2.984 125.796 122.820 -0.014 0.000 2.422 256 A HA 0.737 5.056 4.320 -0.001 0.000 0.302 256 A C -0.721 176.827 177.584 -0.061 0.000 1.041 256 A CA -0.661 51.364 52.037 -0.022 0.000 0.708 256 A CB 0.702 19.678 19.000 -0.041 0.000 1.257 256 A HN 0.640 nan 8.150 nan 0.000 0.414 257 I N -1.444 119.096 120.570 -0.050 0.000 3.102 257 I HA 0.843 5.012 4.170 -0.001 0.000 0.310 257 I C -0.580 175.488 176.117 -0.081 0.000 1.246 257 I CA -0.689 60.568 61.300 -0.072 0.000 0.979 257 I CB 2.187 40.154 38.000 -0.055 0.000 1.267 257 I HN 0.508 nan 8.210 nan 0.000 0.451 258 T N 2.142 116.632 114.554 -0.106 0.000 2.887 258 T HA 0.737 5.086 4.350 -0.001 0.000 0.288 258 T C -1.497 173.117 174.700 -0.143 0.000 1.021 258 T CA -0.551 61.467 62.100 -0.137 0.000 1.000 258 T CB 1.781 70.559 68.868 -0.150 0.000 1.034 258 T HN 0.853 nan 8.240 nan 0.000 0.467 259 V N 3.197 123.001 119.914 -0.183 0.000 2.823 259 V HA 0.763 4.882 4.120 -0.001 0.000 0.296 259 V C -1.239 174.682 176.094 -0.289 0.000 1.250 259 V CA -0.338 61.851 62.300 -0.185 0.000 0.939 259 V CB 1.490 33.258 31.823 -0.092 0.000 1.062 259 V HN 1.283 nan 8.190 nan 0.000 0.433 260 A N 9.176 131.749 122.820 -0.411 0.000 2.271 260 A HA 1.015 5.334 4.320 -0.001 0.000 0.317 260 A C -2.866 174.468 177.584 -0.417 0.000 1.245 260 A CA -1.568 50.104 52.037 -0.608 0.000 0.857 260 A CB 1.385 19.702 19.000 -1.139 0.000 1.175 260 A HN 0.651 nan 8.150 nan 0.000 0.512 261 P HA 0.552 nan 4.420 nan 0.000 0.285 261 P C -1.566 175.533 177.300 -0.334 0.000 1.285 261 P CA -0.562 62.456 63.100 -0.136 0.000 0.854 261 P CB 0.926 32.696 31.700 0.116 0.000 1.180 262 Y N -0.217 120.162 120.300 0.132 0.000 2.402 262 Y HA 0.390 4.939 4.550 -0.001 0.000 0.325 262 Y C 0.500 176.481 175.900 0.135 0.000 1.009 262 Y CA -0.627 57.555 58.100 0.137 0.000 1.278 262 Y CB 1.608 40.140 38.460 0.119 0.000 1.105 262 Y HN 0.167 nan 8.280 nan 0.000 0.476 263 V N -0.507 119.559 119.914 0.254 0.000 3.166 263 V HA 0.912 5.032 4.120 -0.001 0.000 0.317 263 V C -0.289 175.914 176.094 0.182 0.000 1.136 263 V CA -1.154 61.274 62.300 0.213 0.000 1.035 263 V CB 1.893 33.869 31.823 0.256 0.000 1.110 263 V HN 0.573 nan 8.190 nan 0.000 0.450 264 S N 1.007 116.793 115.700 0.144 0.000 2.521 264 S HA 0.737 5.206 4.470 -0.001 0.000 0.295 264 S C -0.622 174.049 174.600 0.118 0.000 1.098 264 S CA -0.828 57.440 58.200 0.113 0.000 0.999 264 S CB 1.240 64.489 63.200 0.082 0.000 1.034 264 S HN 0.821 nan 8.310 nan 0.000 0.483 265 L N 3.205 124.497 121.223 0.115 0.000 2.417 265 L HA 0.443 4.783 4.340 -0.001 0.000 0.268 265 L C -1.676 175.240 176.870 0.076 0.000 1.158 265 L CA -1.542 53.383 54.840 0.142 0.000 0.819 265 L CB -0.093 42.033 42.059 0.112 0.000 1.112 265 L HN 0.543 nan 8.230 nan 0.000 0.458 266 P HA 0.220 nan 4.420 nan 0.000 0.279 266 P C 0.784 178.082 177.300 -0.003 0.000 1.252 266 P CA -0.665 62.434 63.100 -0.002 0.000 0.811 266 P CB 1.752 33.425 31.700 -0.046 0.000 1.035 267 I N 1.443 122.016 120.570 0.004 0.000 2.142 267 I HA -0.192 3.977 4.170 -0.001 0.000 0.240 267 I C 1.688 177.820 176.117 0.025 0.000 1.078 267 I CA 1.781 63.090 61.300 0.016 0.000 1.343 267 I CB -1.246 36.764 38.000 0.016 0.000 1.046 267 I HN 0.487 nan 8.210 nan 0.000 0.405 268 D N 0.315 120.729 120.400 0.023 0.000 2.392 268 D HA -0.094 4.545 4.640 -0.001 0.000 0.228 268 D C 1.650 177.998 176.300 0.081 0.000 1.003 268 D CA 0.855 54.887 54.000 0.054 0.000 0.917 268 D CB -0.276 40.573 40.800 0.080 0.000 0.890 268 D HN 0.400 nan 8.370 nan 0.000 0.532 269 S N 0.078 115.793 115.700 0.025 0.000 2.593 269 S HA 0.091 4.561 4.470 -0.001 0.000 0.217 269 S C 0.919 175.716 174.600 0.329 0.000 0.966 269 S CA -0.503 57.822 58.200 0.209 0.000 0.914 269 S CB -0.360 62.906 63.200 0.110 0.000 0.776 269 S HN 0.236 nan 8.310 nan 0.000 0.523 270 I N 2.555 123.224 120.570 0.165 0.000 2.390 270 I HA 0.397 4.567 4.170 -0.001 0.000 0.283 270 I C -3.006 173.180 176.117 0.114 0.000 1.016 270 I CA -2.687 58.687 61.300 0.124 0.000 1.151 270 I CB 1.587 39.614 38.000 0.046 0.000 1.293 270 I HN -0.130 nan 8.210 nan 0.000 0.458 271 P HA 0.150 nan 4.420 nan 0.000 0.270 271 P C 0.855 178.186 177.300 0.052 0.000 1.242 271 P CA 0.385 63.536 63.100 0.085 0.000 0.768 271 P CB 0.713 32.466 31.700 0.088 0.000 0.820 272 G N 2.417 111.238 108.800 0.035 0.000 2.147 272 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.244 272 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.244 272 G C 0.505 175.417 174.900 0.021 0.000 1.005 272 G CA -0.268 44.846 45.100 0.022 0.000 0.713 272 G HN 0.850 nan 8.290 nan 0.000 0.515 273 G N -1.147 107.669 108.800 0.027 0.000 2.528 273 G HA2 0.770 4.729 3.960 -0.001 0.000 0.289 273 G HA3 0.770 4.729 3.960 -0.001 0.000 0.289 273 G C -0.113 174.797 174.900 0.017 0.000 1.192 273 G CA 0.547 45.659 45.100 0.020 0.000 0.921 273 G HN 1.436 nan 8.290 nan 0.000 0.512 274 S N -0.696 115.012 115.700 0.012 0.000 2.537 274 S HA 0.218 4.687 4.470 -0.001 0.000 0.271 274 S C 0.547 175.153 174.600 0.008 0.000 1.148 274 S CA -0.608 57.599 58.200 0.010 0.000 0.868 274 S CB 1.493 64.698 63.200 0.008 0.000 1.115 274 S HN 0.597 nan 8.310 nan 0.000 0.461 275 I N 3.691 124.266 120.570 0.008 0.000 2.850 275 I HA 0.080 4.249 4.170 -0.001 0.000 0.266 275 I C 1.296 177.416 176.117 0.005 0.000 1.257 275 I CA 1.355 62.660 61.300 0.007 0.000 1.465 275 I CB -0.175 37.829 38.000 0.007 0.000 1.091 275 I HN 0.728 nan 8.210 nan 0.000 0.467 276 L N -0.528 120.698 121.223 0.004 0.000 2.592 276 L HA 0.109 4.448 4.340 -0.001 0.000 0.227 276 L C 0.629 177.499 176.870 0.001 0.000 1.127 276 L CA 0.453 55.294 54.840 0.002 0.000 0.884 276 L CB -0.340 41.720 42.059 0.002 0.000 1.065 276 L HN 0.268 nan 8.230 nan 0.000 0.457 277 T N -4.369 110.186 114.554 0.002 0.000 3.416 277 T HA 0.269 4.618 4.350 -0.001 0.000 0.245 277 T C -2.041 172.658 174.700 -0.001 0.000 1.081 277 T CA -1.287 60.813 62.100 -0.000 0.000 1.190 277 T CB 0.410 69.278 68.868 -0.000 0.000 1.068 277 T HN -0.119 nan 8.240 nan 0.000 0.580 278 P HA -0.195 nan 4.420 nan 0.000 0.215 278 P C 1.611 178.908 177.300 -0.005 0.000 1.157 278 P CA 1.477 64.576 63.100 -0.001 0.000 0.874 278 P CB 0.123 31.824 31.700 0.001 0.000 0.790 279 D N -0.640 119.756 120.400 -0.007 0.000 2.213 279 D HA -0.142 4.497 4.640 -0.001 0.000 0.205 279 D C 1.863 178.154 176.300 -0.015 0.000 0.961 279 D CA 0.830 54.824 54.000 -0.011 0.000 0.853 279 D CB -0.560 40.233 40.800 -0.011 0.000 0.967 279 D HN 0.125 nan 8.370 nan 0.000 0.496 280 K N 0.890 121.283 120.400 -0.012 0.000 2.103 280 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 280 K C 1.446 178.038 176.600 -0.014 0.000 1.048 280 K CA 1.508 57.787 56.287 -0.013 0.000 0.930 280 K CB 0.040 32.535 32.500 -0.009 0.000 0.716 280 K HN -0.001 nan 8.250 nan 0.000 0.444 281 D N 0.505 120.899 120.400 -0.010 0.000 2.123 281 D HA -0.199 4.441 4.640 -0.001 0.000 0.196 281 D C 1.964 178.249 176.300 -0.024 0.000 0.992 281 D CA 1.122 55.116 54.000 -0.010 0.000 0.833 281 D CB -0.057 40.740 40.800 -0.004 0.000 0.954 281 D HN 0.203 nan 8.370 nan 0.000 0.455 282 M N 0.729 120.313 119.600 -0.028 0.000 2.059 282 M HA -0.092 4.387 4.480 -0.001 0.000 0.259 282 M C 2.028 178.296 176.300 -0.053 0.000 1.072 282 M CA 1.288 56.562 55.300 -0.043 0.000 1.117 282 M CB -1.208 31.371 32.600 -0.035 0.000 1.320 282 M HN 0.081 nan 8.290 nan 0.000 0.408 283 E N 0.091 120.265 120.200 -0.043 0.000 2.267 283 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 283 E C 2.018 178.590 176.600 -0.047 0.000 0.998 283 E CA 0.845 57.216 56.400 -0.048 0.000 0.830 283 E CB -0.253 29.424 29.700 -0.038 0.000 0.751 283 E HN 0.523 nan 8.360 nan 0.000 0.491 284 I N 0.610 121.158 120.570 -0.036 0.000 2.163 284 I HA -0.282 3.887 4.170 -0.001 0.000 0.240 284 I C 2.451 178.539 176.117 -0.048 0.000 1.081 284 I CA 0.853 62.137 61.300 -0.026 0.000 1.353 284 I CB -0.291 37.706 38.000 -0.004 0.000 1.054 284 I HN 0.142 nan 8.210 nan 0.000 0.407 285 M N 0.233 119.782 119.600 -0.085 0.000 2.149 285 M HA -0.232 4.248 4.480 -0.001 0.000 0.261 285 M C 2.186 178.395 176.300 -0.150 0.000 1.064 285 M CA 1.621 56.826 55.300 -0.159 0.000 1.102 285 M CB -1.349 31.115 32.600 -0.227 0.000 1.369 285 M HN 0.299 nan 8.290 nan 0.000 0.408 286 E N 0.124 120.252 120.200 -0.122 0.000 2.409 286 E HA -0.152 4.198 4.350 -0.001 0.000 0.198 286 E C 1.026 177.559 176.600 -0.111 0.000 1.024 286 E CA 0.695 57.020 56.400 -0.125 0.000 0.861 286 E CB 0.172 29.808 29.700 -0.106 0.000 0.788 286 E HN 0.409 nan 8.360 nan 0.000 0.521 287 N N -0.250 118.401 118.700 -0.082 0.000 2.184 287 N HA 0.134 4.874 4.740 -0.001 0.000 0.206 287 N C -0.541 174.942 175.510 -0.044 0.000 1.151 287 N CA 0.094 53.105 53.050 -0.064 0.000 0.878 287 N CB 0.699 39.158 38.487 -0.046 0.000 1.014 287 N HN 0.113 nan 8.380 nan 0.000 0.512 288 L N 0.917 122.118 121.223 -0.037 0.000 2.334 288 L HA 0.403 4.742 4.340 -0.001 0.000 0.275 288 L C 0.742 177.612 176.870 0.000 0.000 1.036 288 L CA -0.741 54.106 54.840 0.011 0.000 0.807 288 L CB 1.479 43.588 42.059 0.083 0.000 1.231 288 L HN -0.034 nan 8.230 nan 0.000 0.438 289 T N -1.470 113.098 114.554 0.024 0.000 2.909 289 T HA 0.181 4.530 4.350 -0.001 0.000 0.289 289 T C 0.977 175.737 174.700 0.099 0.000 1.005 289 T CA -0.755 61.357 62.100 0.021 0.000 1.084 289 T CB 1.423 70.299 68.868 0.014 0.000 0.975 289 T HN 0.607 nan 8.240 nan 0.000 0.509 290 M N 2.800 122.458 119.600 0.096 0.000 2.190 290 M HA -0.083 4.396 4.480 -0.001 0.000 0.252 290 M C -1.413 175.026 176.300 0.232 0.000 1.076 290 M CA 1.782 57.203 55.300 0.202 0.000 1.079 290 M CB -2.142 30.538 32.600 0.132 0.000 1.303 290 M HN 0.542 nan 8.290 nan 0.000 0.412 291 P HA -0.208 nan 4.420 nan 0.000 0.214 291 P C 1.184 178.536 177.300 0.087 0.000 1.172 291 P CA 2.267 65.425 63.100 0.096 0.000 0.925 291 P CB -0.301 31.436 31.700 0.062 0.000 0.793 292 E N -1.868 118.387 120.200 0.091 0.000 2.070 292 E HA -0.249 4.100 4.350 -0.001 0.000 0.197 292 E C 1.952 178.610 176.600 0.097 0.000 1.004 292 E CA 1.257 57.702 56.400 0.075 0.000 0.805 292 E CB -0.752 28.991 29.700 0.072 0.000 0.744 292 E HN 0.287 nan 8.360 nan 0.000 0.451 293 W N 1.582 122.890 121.300 0.013 0.000 2.338 293 W HA -0.200 4.459 4.660 -0.001 0.000 0.304 293 W C 1.764 178.315 176.519 0.052 0.000 1.212 293 W CA 1.389 58.752 57.345 0.029 0.000 1.264 293 W CB -0.469 29.015 29.460 0.040 0.000 1.142 293 W HN -0.020 nan 8.180 nan 0.000 0.512 294 L N 0.277 121.387 121.223 -0.188 0.000 2.046 294 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 294 L C 2.732 179.446 176.870 -0.260 0.000 1.077 294 L CA 1.956 56.606 54.840 -0.317 0.000 0.747 294 L CB -0.979 41.040 42.059 -0.067 0.000 0.896 294 L HN 0.002 nan 8.230 nan 0.000 0.432 295 E N 0.156 120.274 120.200 -0.137 0.000 2.031 295 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 295 E C 2.178 178.689 176.600 -0.149 0.000 0.994 295 E CA 1.181 57.517 56.400 -0.108 0.000 0.800 295 E CB 0.105 29.775 29.700 -0.050 0.000 0.752 295 E HN 0.393 nan 8.360 nan 0.000 0.447 296 K N -0.125 120.188 120.400 -0.144 0.000 2.147 296 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 296 K C 1.990 178.452 176.600 -0.230 0.000 1.049 296 K CA 0.897 57.104 56.287 -0.133 0.000 0.936 296 K CB -0.059 32.402 32.500 -0.064 0.000 0.722 296 K HN 0.224 nan 8.250 nan 0.000 0.446 297 M N -0.490 118.859 119.600 -0.418 0.000 2.558 297 M HA 0.028 4.508 4.480 -0.001 0.000 0.255 297 M C 0.819 176.719 176.300 -0.667 0.000 1.113 297 M CA 0.751 55.665 55.300 -0.644 0.000 1.097 297 M CB -0.292 31.650 32.600 -1.097 0.000 1.426 297 M HN 0.370 nan 8.290 nan 0.000 0.488 298 G N 1.476 110.029 108.800 -0.412 0.000 2.272 298 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.280 298 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.280 298 G C -0.843 173.954 174.900 -0.172 0.000 1.067 298 G CA -0.109 44.844 45.100 -0.245 0.000 0.902 298 G HN 0.403 nan 8.290 nan 0.000 0.500 299 Y N 0.209 120.407 120.300 -0.170 0.000 2.341 299 Y HA 0.460 5.009 4.550 -0.001 0.000 0.338 299 Y C 0.946 176.776 175.900 -0.115 0.000 0.965 299 Y CA -2.048 55.960 58.100 -0.154 0.000 1.108 299 Y CB 1.274 39.591 38.460 -0.238 0.000 1.180 299 Y HN 0.403 nan 8.280 nan 0.000 0.458 300 K N 0.597 121.054 120.400 0.096 0.000 2.355 300 K HA 0.305 4.625 4.320 -0.001 0.000 0.270 300 K C 0.496 177.121 176.600 0.043 0.000 1.003 300 K CA -0.357 55.957 56.287 0.044 0.000 0.957 300 K CB 1.082 33.599 32.500 0.029 0.000 0.939 300 K HN 0.541 nan 8.250 nan 0.000 0.482 301 S N 1.475 117.197 115.700 0.037 0.000 2.608 301 S HA 0.183 4.652 4.470 -0.001 0.000 0.261 301 S C 0.731 175.352 174.600 0.035 0.000 1.314 301 S CA -0.543 57.685 58.200 0.048 0.000 0.992 301 S CB 0.203 63.432 63.200 0.048 0.000 0.935 301 S HN 0.673 nan 8.310 nan 0.000 0.564 302 L N 1.332 122.581 121.223 0.043 0.000 3.154 302 L HA 0.127 4.466 4.340 -0.001 0.000 0.280 302 L C 2.181 179.069 176.870 0.029 0.000 1.134 302 L CA 0.291 55.147 54.840 0.026 0.000 1.037 302 L CB -0.296 41.777 42.059 0.023 0.000 1.571 302 L HN 0.708 nan 8.230 nan 0.000 0.576 303 S N 0.895 116.625 115.700 0.051 0.000 2.348 303 S HA 0.067 4.536 4.470 -0.001 0.000 0.219 303 S C 1.864 176.486 174.600 0.037 0.000 1.033 303 S CA 0.637 58.866 58.200 0.049 0.000 0.974 303 S CB -0.211 63.035 63.200 0.078 0.000 0.868 303 S HN 0.351 nan 8.310 nan 0.000 0.459 304 A N 3.240 126.086 122.820 0.044 0.000 5.081 304 A HA -0.323 3.996 4.320 -0.001 0.000 0.368 304 A C 0.621 178.225 177.584 0.032 0.000 1.534 304 A CA 2.111 54.170 52.037 0.037 0.000 0.697 304 A CB -1.928 17.088 19.000 0.027 0.000 1.537 304 A HN 0.660 nan 8.150 nan 0.000 0.423 305 N N 1.004 119.718 118.700 0.022 0.000 3.112 305 N HA 0.343 5.082 4.740 -0.001 0.000 0.270 305 N C 0.278 175.797 175.510 0.015 0.000 1.385 305 N CA 0.349 53.411 53.050 0.021 0.000 0.986 305 N CB 0.567 39.064 38.487 0.016 0.000 1.261 305 N HN 0.595 nan 8.380 nan 0.000 0.495 306 N N 0.615 119.327 118.700 0.020 0.000 2.653 306 N HA -0.276 4.463 4.740 -0.001 0.000 0.248 306 N C 0.621 176.121 175.510 -0.017 0.000 1.154 306 N CA 0.868 53.925 53.050 0.012 0.000 0.780 306 N CB -0.652 37.847 38.487 0.020 0.000 1.155 306 N HN 0.578 nan 8.380 nan 0.000 0.570 307 A N -1.125 121.682 122.820 -0.022 0.000 2.259 307 A HA 0.043 4.363 4.320 -0.001 0.000 0.212 307 A C 0.450 177.984 177.584 -0.085 0.000 1.178 307 A CA 0.493 52.506 52.037 -0.040 0.000 0.734 307 A CB 0.011 18.996 19.000 -0.025 0.000 0.774 307 A HN 0.183 nan 8.150 nan 0.000 0.481 308 L N 1.076 122.216 121.223 -0.138 0.000 2.287 308 L HA 0.299 4.639 4.340 -0.001 0.000 0.287 308 L C 0.545 177.165 176.870 -0.417 0.000 1.022 308 L CA -0.815 53.864 54.840 -0.269 0.000 0.814 308 L CB 1.213 43.074 42.059 -0.329 0.000 1.217 308 L HN 0.350 nan 8.230 nan 0.000 0.420 309 K N 2.841 123.030 120.400 -0.351 0.000 2.120 309 K HA 0.280 4.600 4.320 -0.001 0.000 0.245 309 K C -1.231 175.060 176.600 -0.515 0.000 1.024 309 K CA 0.145 56.252 56.287 -0.299 0.000 0.906 309 K CB 0.948 33.368 32.500 -0.135 0.000 1.051 309 K HN 0.256 nan 8.250 nan 0.000 0.491 310 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 310 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 310 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 310 Y CB 0.000 38.430 38.460 -0.049 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758