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 1klx_1_A DATA FIRST_RESID 3 DATA SEQUENCE GGGTVKKDLK KAIQYYVKAc ELNEMFGcLS LVSNSQINKQ KLFQYLSKAc DATA SEQUENCE ELNSGNGcRF LGDFYENGKY VKKDLRKAAQ YYSKAcGLND QDGcLILGYK DATA SEQUENCE QYAGKGVVKN EKQAVKTFEK AcRLGSEDAc GIL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 G N 0.257 109.057 108.800 0.001 0.000 3.707 4 G HA2 0.485 4.446 3.960 0.002 0.000 0.286 4 G HA3 0.485 4.446 3.960 0.002 0.000 0.286 4 G C 0.812 175.712 174.900 0.000 0.000 1.112 4 G CA 0.749 45.850 45.100 0.002 0.000 0.861 4 G HN 1.104 nan 8.290 nan 0.000 0.534 5 G N -0.043 108.757 108.800 -0.000 0.000 3.941 5 G HA2 0.233 4.194 3.960 0.002 0.000 0.222 5 G HA3 0.233 4.194 3.960 0.002 0.000 0.222 5 G C 0.689 175.588 174.900 -0.001 0.000 1.118 5 G CA 0.522 45.621 45.100 -0.001 0.000 0.880 5 G HN 0.542 nan 8.290 nan 0.000 0.546 6 T N -1.382 113.172 114.554 0.000 0.000 2.734 6 T HA 0.233 4.585 4.350 0.002 0.000 0.314 6 T C 1.670 176.371 174.700 0.001 0.000 1.057 6 T CA 0.318 62.418 62.100 0.000 0.000 1.047 6 T CB 1.320 70.189 68.868 0.001 0.000 0.991 6 T HN 0.002 nan 8.240 nan 0.000 0.540 7 V N 1.810 121.724 119.914 -0.000 0.000 2.407 7 V HA -0.131 3.990 4.120 0.002 0.000 0.248 7 V C 2.803 178.899 176.094 0.004 0.000 1.055 7 V CA 1.895 64.195 62.300 0.000 0.000 1.049 7 V CB -0.863 30.958 31.823 -0.003 0.000 0.662 7 V HN 0.876 nan 8.190 nan 0.000 0.455 8 K N 0.182 120.584 120.400 0.004 0.000 2.097 8 K HA -0.208 4.114 4.320 0.002 0.000 0.206 8 K C 2.278 178.886 176.600 0.012 0.000 1.049 8 K CA 1.315 57.607 56.287 0.008 0.000 0.933 8 K CB -0.225 32.279 32.500 0.007 0.000 0.717 8 K HN 0.328 nan 8.250 nan 0.000 0.442 9 K N 1.252 121.658 120.400 0.010 0.000 2.097 9 K HA -0.177 4.144 4.320 0.002 0.000 0.205 9 K C 1.227 177.835 176.600 0.014 0.000 1.050 9 K CA 1.569 57.863 56.287 0.012 0.000 0.938 9 K CB 0.072 32.577 32.500 0.007 0.000 0.718 9 K HN 0.080 nan 8.250 nan 0.000 0.442 10 D N 1.022 121.429 120.400 0.011 0.000 2.117 10 D HA -0.124 4.517 4.640 0.002 0.000 0.198 10 D C 2.081 178.398 176.300 0.030 0.000 0.982 10 D CA 0.835 54.843 54.000 0.013 0.000 0.828 10 D CB -0.118 40.687 40.800 0.009 0.000 0.967 10 D HN 0.211 nan 8.370 nan 0.000 0.464 11 L N 0.781 122.022 121.223 0.029 0.000 2.042 11 L HA -0.179 4.162 4.340 0.002 0.000 0.210 11 L C 2.381 179.285 176.870 0.056 0.000 1.076 11 L CA 1.239 56.104 54.840 0.042 0.000 0.749 11 L CB -0.269 41.805 42.059 0.025 0.000 0.893 11 L HN -0.049 nan 8.230 nan 0.000 0.432 12 K N 0.073 120.499 120.400 0.044 0.000 2.097 12 K HA -0.224 4.097 4.320 0.002 0.000 0.206 12 K C 2.151 178.783 176.600 0.052 0.000 1.049 12 K CA 1.270 57.586 56.287 0.049 0.000 0.933 12 K CB -0.126 32.396 32.500 0.037 0.000 0.717 12 K HN 0.188 nan 8.250 nan 0.000 0.442 13 K N 0.917 121.342 120.400 0.042 0.000 2.211 13 K HA -0.050 4.271 4.320 0.002 0.000 0.203 13 K C 1.888 178.520 176.600 0.054 0.000 1.050 13 K CA 0.977 57.284 56.287 0.033 0.000 0.945 13 K CB 0.019 32.526 32.500 0.012 0.000 0.732 13 K HN 0.105 nan 8.250 nan 0.000 0.451 14 A N 1.090 123.967 122.820 0.095 0.000 2.119 14 A HA 0.002 4.323 4.320 0.002 0.000 0.217 14 A C 1.805 179.540 177.584 0.251 0.000 1.153 14 A CA 0.541 52.694 52.037 0.193 0.000 0.692 14 A CB -0.430 18.752 19.000 0.304 0.000 0.799 14 A HN 0.302 nan 8.150 nan 0.000 0.458 15 I N -0.393 120.266 120.570 0.148 0.000 2.069 15 I HA -0.344 3.827 4.170 0.002 0.000 0.237 15 I C 2.605 178.721 176.117 -0.002 0.000 1.053 15 I CA 1.492 62.846 61.300 0.091 0.000 1.311 15 I CB -0.491 37.550 38.000 0.068 0.000 1.030 15 I HN 0.305 nan 8.210 nan 0.000 0.398 16 Q N -0.035 119.756 119.800 -0.015 0.000 2.135 16 Q HA -0.267 4.075 4.340 0.002 0.000 0.204 16 Q C 2.038 177.999 176.000 -0.065 0.000 0.981 16 Q CA 1.854 57.614 55.803 -0.071 0.000 0.856 16 Q CB -0.859 27.861 28.738 -0.030 0.000 0.902 16 Q HN 0.617 nan 8.270 nan 0.000 0.425 17 Y N 0.033 120.243 120.300 -0.151 0.000 2.181 17 Y HA -0.276 4.275 4.550 0.001 0.000 0.288 17 Y C 1.647 177.335 175.900 -0.352 0.000 1.146 17 Y CA 1.562 59.495 58.100 -0.279 0.000 1.164 17 Y CB -0.357 37.868 38.460 -0.392 0.000 0.982 17 Y HN 0.051 nan 8.280 nan 0.000 0.515 18 Y N -1.556 118.688 120.300 -0.094 0.000 2.519 18 Y HA -0.060 4.491 4.550 0.002 0.000 0.287 18 Y C 2.378 178.142 175.900 -0.226 0.000 1.128 18 Y CA 0.881 58.873 58.100 -0.179 0.000 1.282 18 Y CB -0.439 37.998 38.460 -0.038 0.000 1.027 18 Y HN -0.036 nan 8.280 nan 0.000 0.551 19 V N -0.073 119.742 119.914 -0.165 0.000 2.358 19 V HA -0.256 3.865 4.120 0.002 0.000 0.246 19 V C 2.385 178.354 176.094 -0.207 0.000 1.047 19 V CA 1.584 63.713 62.300 -0.284 0.000 1.035 19 V CB -0.314 31.205 31.823 -0.508 0.000 0.658 19 V HN 0.251 nan 8.190 nan 0.000 0.452 20 K N 0.296 120.557 120.400 -0.232 0.000 2.026 20 K HA -0.102 4.219 4.320 0.002 0.000 0.208 20 K C 2.329 178.798 176.600 -0.219 0.000 1.048 20 K CA 1.650 57.806 56.287 -0.217 0.000 0.929 20 K CB -0.833 31.525 32.500 -0.237 0.000 0.713 20 K HN 0.451 nan 8.250 nan 0.000 0.439 21 A N 0.892 123.519 122.820 -0.322 0.000 1.917 21 A HA -0.244 4.077 4.320 0.002 0.000 0.219 21 A C 2.658 180.190 177.584 -0.087 0.000 1.182 21 A CA 2.030 53.919 52.037 -0.248 0.000 0.633 21 A CB -1.189 17.622 19.000 -0.315 0.000 0.819 21 A HN 0.518 nan 8.150 nan 0.000 0.448 22 c N -0.236 118.332 118.600 -0.053 0.000 2.446 22 c HA -0.072 4.499 4.570 0.002 0.000 0.277 22 c C 2.538 176.618 174.090 -0.016 0.000 1.275 22 c CA 1.438 57.763 56.329 -0.007 0.000 1.727 22 c CB -1.375 41.132 42.510 -0.005 0.000 2.010 22 c HN 0.701 nan 8.230 nan 0.000 0.486 23 E N 0.167 120.338 120.200 -0.047 0.000 2.160 23 E HA -0.153 4.198 4.350 0.002 0.000 0.195 23 E C 1.677 178.257 176.600 -0.035 0.000 0.991 23 E CA 1.126 57.503 56.400 -0.039 0.000 0.810 23 E CB -0.165 29.502 29.700 -0.055 0.000 0.742 23 E HN 0.671 nan 8.360 nan 0.000 0.466 24 L N 0.488 121.681 121.223 -0.049 0.000 2.611 24 L HA 0.108 4.449 4.340 0.002 0.000 0.229 24 L C 0.374 177.226 176.870 -0.029 0.000 1.137 24 L CA -0.256 54.558 54.840 -0.044 0.000 0.901 24 L CB -0.185 41.835 42.059 -0.065 0.000 1.098 24 L HN 0.147 nan 8.230 nan 0.000 0.456 25 N N 1.558 120.249 118.700 -0.015 0.000 2.725 25 N HA -0.219 4.523 4.740 0.002 0.000 0.249 25 N C 0.061 175.562 175.510 -0.014 0.000 1.103 25 N CA 0.601 53.653 53.050 0.003 0.000 0.707 25 N CB -0.747 37.745 38.487 0.007 0.000 1.043 25 N HN 0.462 nan 8.380 nan 0.000 0.553 26 E N -0.007 120.178 120.200 -0.024 0.000 2.390 26 E HA 0.042 4.393 4.350 0.002 0.000 0.261 26 E C 0.753 177.331 176.600 -0.037 0.000 1.076 26 E CA -0.487 55.893 56.400 -0.033 0.000 0.905 26 E CB 0.542 30.218 29.700 -0.041 0.000 0.984 26 E HN 0.303 nan 8.360 nan 0.000 0.427 27 M N 2.920 122.460 119.600 -0.100 0.000 2.290 27 M HA -0.097 4.384 4.480 0.002 0.000 0.356 27 M C -0.486 175.727 176.300 -0.144 0.000 1.448 27 M CA 0.978 56.106 55.300 -0.286 0.000 0.993 27 M CB -0.392 31.956 32.600 -0.420 0.000 1.934 27 M HN 0.735 nan 8.290 nan 0.000 0.461 28 F N 1.009 121.011 119.950 0.087 0.000 2.871 28 F HA -0.318 4.209 4.527 0.001 0.000 0.326 28 F C 1.378 177.206 175.800 0.045 0.000 0.675 28 F CA 0.247 58.286 58.000 0.064 0.000 1.188 28 F CB -2.193 36.837 39.000 0.050 0.000 1.567 28 F HN 0.807 nan 8.300 nan 0.000 0.325 29 G N -0.441 108.475 108.800 0.194 0.000 2.414 29 G HA2 -0.245 3.716 3.960 0.002 0.000 0.215 29 G HA3 -0.245 3.716 3.960 0.002 0.000 0.215 29 G C 1.442 176.394 174.900 0.087 0.000 1.188 29 G CA 1.326 46.546 45.100 0.201 0.000 0.783 29 G HN 0.526 nan 8.290 nan 0.000 0.537 30 c N -0.075 118.550 118.600 0.041 0.000 2.435 30 c HA 0.080 4.651 4.570 0.002 0.000 0.279 30 c C 2.697 176.574 174.090 -0.356 0.000 1.321 30 c CA 0.466 56.746 56.329 -0.082 0.000 1.752 30 c CB -0.959 41.585 42.510 0.057 0.000 1.959 30 c HN 0.431 nan 8.230 nan 0.000 0.500 31 L N 1.613 122.645 121.223 -0.318 0.000 2.042 31 L HA -0.150 4.192 4.340 0.002 0.000 0.210 31 L C 2.506 179.207 176.870 -0.283 0.000 1.076 31 L CA 2.085 56.693 54.840 -0.387 0.000 0.749 31 L CB -0.790 41.264 42.059 -0.007 0.000 0.893 31 L HN 0.240 nan 8.230 nan 0.000 0.432 32 S N -0.614 114.934 115.700 -0.253 0.000 2.399 32 S HA -0.141 4.330 4.470 0.002 0.000 0.231 32 S C 1.943 176.354 174.600 -0.315 0.000 1.022 32 S CA 1.467 59.415 58.200 -0.420 0.000 0.983 32 S CB -0.406 62.188 63.200 -1.010 0.000 0.803 32 S HN 0.444 nan 8.310 nan 0.000 0.480 33 L N 0.913 122.016 121.223 -0.200 0.000 2.056 33 L HA -0.065 4.276 4.340 0.002 0.000 0.207 33 L C 2.319 179.134 176.870 -0.091 0.000 1.078 33 L CA 0.952 55.744 54.840 -0.081 0.000 0.749 33 L CB -0.641 41.405 42.059 -0.022 0.000 0.901 33 L HN 0.214 nan 8.230 nan 0.000 0.433 34 V N -0.913 118.889 119.914 -0.187 0.000 2.490 34 V HA -0.245 3.876 4.120 0.002 0.000 0.250 34 V C 2.238 178.257 176.094 -0.124 0.000 1.061 34 V CA 1.880 64.080 62.300 -0.167 0.000 1.064 34 V CB -0.234 31.384 31.823 -0.343 0.000 0.670 34 V HN 0.368 nan 8.190 nan 0.000 0.461 35 S N -0.362 115.250 115.700 -0.145 0.000 2.593 35 S HA 0.058 4.529 4.470 0.002 0.000 0.217 35 S C 0.959 175.503 174.600 -0.094 0.000 0.966 35 S CA -0.069 58.060 58.200 -0.117 0.000 0.914 35 S CB -0.359 62.755 63.200 -0.143 0.000 0.776 35 S HN 0.592 nan 8.310 nan 0.000 0.523 36 N N 2.165 120.816 118.700 -0.080 0.000 2.469 36 N HA 0.082 4.823 4.740 0.002 0.000 0.239 36 N C 0.926 176.423 175.510 -0.022 0.000 1.053 36 N CA -0.004 53.017 53.050 -0.048 0.000 0.937 36 N CB 0.987 39.462 38.487 -0.021 0.000 1.163 36 N HN 0.179 nan 8.380 nan 0.000 0.509 37 S N 2.705 118.391 115.700 -0.023 0.000 2.500 37 S HA -0.108 4.363 4.470 0.002 0.000 0.239 37 S C 1.108 175.706 174.600 -0.004 0.000 0.989 37 S CA 0.731 58.921 58.200 -0.017 0.000 0.951 37 S CB 0.045 63.235 63.200 -0.016 0.000 0.759 37 S HN 0.512 nan 8.310 nan 0.000 0.523 38 Q N 0.423 120.228 119.800 0.010 0.000 2.403 38 Q HA 0.383 4.724 4.340 0.002 0.000 0.203 38 Q C 0.061 176.083 176.000 0.036 0.000 0.932 38 Q CA 0.201 56.018 55.803 0.022 0.000 0.945 38 Q CB 0.010 28.767 28.738 0.031 0.000 1.045 38 Q HN 0.659 nan 8.270 nan 0.000 0.511 39 I N 2.679 123.272 120.570 0.039 0.000 2.312 39 I HA 0.067 4.238 4.170 0.002 0.000 0.290 39 I C 0.124 176.240 176.117 -0.002 0.000 1.008 39 I CA -0.888 60.446 61.300 0.056 0.000 1.226 39 I CB 0.920 38.992 38.000 0.121 0.000 1.371 39 I HN 0.042 nan 8.210 nan 0.000 0.468 40 N N 6.390 125.076 118.700 -0.024 0.000 2.424 40 N HA 0.132 4.873 4.740 0.002 0.000 0.257 40 N C 0.593 176.045 175.510 -0.097 0.000 1.250 40 N CA -0.577 52.436 53.050 -0.061 0.000 0.946 40 N CB 0.786 39.245 38.487 -0.047 0.000 1.175 40 N HN 0.293 nan 8.380 nan 0.000 0.477 41 K N 0.389 120.679 120.400 -0.183 0.000 2.209 41 K HA -0.219 4.102 4.320 0.002 0.000 0.204 41 K C 1.606 178.204 176.600 -0.004 0.000 1.048 41 K CA 1.237 57.398 56.287 -0.211 0.000 0.940 41 K CB -0.311 31.715 32.500 -0.791 0.000 0.729 41 K HN 0.747 nan 8.250 nan 0.000 0.451 42 Q N 1.104 120.877 119.800 -0.045 0.000 2.020 42 Q HA -0.133 4.209 4.340 0.002 0.000 0.202 42 Q C 1.858 177.806 176.000 -0.087 0.000 0.982 42 Q CA 1.497 57.276 55.803 -0.041 0.000 0.838 42 Q CB 0.194 28.899 28.738 -0.055 0.000 0.899 42 Q HN -0.005 nan 8.270 nan 0.000 0.423 43 K N 0.353 120.643 120.400 -0.183 0.000 2.032 43 K HA -0.172 4.149 4.320 0.002 0.000 0.209 43 K C 2.074 178.326 176.600 -0.579 0.000 1.048 43 K CA 0.880 56.896 56.287 -0.450 0.000 0.927 43 K CB -0.787 31.448 32.500 -0.442 0.000 0.712 43 K HN 0.246 nan 8.250 nan 0.000 0.441 44 L N 0.765 121.857 121.223 -0.218 0.000 2.013 44 L HA -0.185 4.156 4.340 0.002 0.000 0.212 44 L C 2.254 179.067 176.870 -0.095 0.000 1.073 44 L CA 1.593 56.423 54.840 -0.016 0.000 0.753 44 L CB -0.720 41.434 42.059 0.159 0.000 0.890 44 L HN 0.144 nan 8.230 nan 0.000 0.432 45 F N -0.106 119.625 119.950 -0.365 0.000 2.134 45 F HA -0.243 4.284 4.527 0.001 0.000 0.299 45 F C 2.603 178.154 175.800 -0.414 0.000 1.097 45 F CA 2.082 59.653 58.000 -0.716 0.000 1.264 45 F CB -0.364 38.191 39.000 -0.741 0.000 1.001 45 F HN 0.335 nan 8.300 nan 0.000 0.479 46 Q N -0.879 118.801 119.800 -0.200 0.000 2.050 46 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 46 Q C 2.150 178.047 176.000 -0.172 0.000 0.980 46 Q CA 1.929 57.606 55.803 -0.209 0.000 0.840 46 Q CB -0.422 28.188 28.738 -0.214 0.000 0.898 46 Q HN 0.505 nan 8.270 nan 0.000 0.424 47 Y N 0.570 120.796 120.300 -0.123 0.000 2.163 47 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 47 Y C 2.122 177.930 175.900 -0.153 0.000 1.136 47 Y CA 0.820 58.858 58.100 -0.104 0.000 1.147 47 Y CB -0.543 37.883 38.460 -0.057 0.000 0.987 47 Y HN 0.125 nan 8.280 nan 0.000 0.509 48 L N -1.312 119.872 121.223 -0.064 0.000 2.141 48 L HA -0.194 4.147 4.340 0.002 0.000 0.209 48 L C 2.376 179.089 176.870 -0.262 0.000 1.094 48 L CA 1.199 55.960 54.840 -0.132 0.000 0.763 48 L CB -0.592 41.361 42.059 -0.176 0.000 0.908 48 L HN 0.101 nan 8.230 nan 0.000 0.437 49 S N -0.266 115.174 115.700 -0.434 0.000 2.368 49 S HA -0.212 4.260 4.470 0.002 0.000 0.224 49 S C 1.987 176.465 174.600 -0.204 0.000 1.029 49 S CA 1.348 59.282 58.200 -0.442 0.000 0.988 49 S CB -0.100 62.740 63.200 -0.599 0.000 0.838 49 S HN 0.318 nan 8.310 nan 0.000 0.462 50 K N 1.257 121.580 120.400 -0.130 0.000 2.057 50 K HA -0.035 4.286 4.320 0.002 0.000 0.207 50 K C 2.189 178.765 176.600 -0.040 0.000 1.049 50 K CA 1.113 57.369 56.287 -0.051 0.000 0.931 50 K CB -0.311 32.190 32.500 0.002 0.000 0.714 50 K HN 0.290 nan 8.250 nan 0.000 0.440 51 A N 0.749 123.544 122.820 -0.041 0.000 1.877 51 A HA -0.206 4.115 4.320 0.002 0.000 0.216 51 A C 2.439 180.008 177.584 -0.026 0.000 1.186 51 A CA 1.673 53.695 52.037 -0.025 0.000 0.620 51 A CB -1.254 17.741 19.000 -0.009 0.000 0.822 51 A HN 0.636 nan 8.150 nan 0.000 0.443 52 c N 0.058 118.624 118.600 -0.056 0.000 2.425 52 c HA -0.084 4.487 4.570 0.002 0.000 0.277 52 c C 2.504 176.593 174.090 -0.001 0.000 1.280 52 c CA 1.419 57.728 56.329 -0.033 0.000 1.744 52 c CB -1.438 41.013 42.510 -0.098 0.000 1.989 52 c HN 0.693 nan 8.230 nan 0.000 0.491 53 E N 0.173 120.363 120.200 -0.017 0.000 2.204 53 E HA -0.135 4.216 4.350 0.002 0.000 0.195 53 E C 1.533 178.135 176.600 0.003 0.000 0.990 53 E CA 0.972 57.375 56.400 0.004 0.000 0.821 53 E CB -0.164 29.532 29.700 -0.006 0.000 0.750 53 E HN 0.676 nan 8.360 nan 0.000 0.477 54 L N 1.010 122.231 121.223 -0.004 0.000 2.627 54 L HA 0.076 4.417 4.340 0.002 0.000 0.232 54 L C -0.067 176.804 176.870 0.001 0.000 1.150 54 L CA -0.219 54.618 54.840 -0.004 0.000 0.917 54 L CB -0.282 41.771 42.059 -0.011 0.000 1.104 54 L HN 0.121 nan 8.230 nan 0.000 0.445 55 N N 0.068 118.773 118.700 0.009 0.000 2.754 55 N HA -0.176 4.565 4.740 0.002 0.000 0.248 55 N C 0.213 175.732 175.510 0.015 0.000 1.093 55 N CA 0.947 54.006 53.050 0.015 0.000 0.699 55 N CB -1.122 37.372 38.487 0.011 0.000 1.016 55 N HN 0.311 nan 8.380 nan 0.000 0.552 56 S N -0.769 114.941 115.700 0.016 0.000 2.439 56 S HA 0.497 4.969 4.470 0.002 0.000 0.282 56 S C 1.652 176.276 174.600 0.039 0.000 1.170 56 S CA 0.132 58.346 58.200 0.023 0.000 1.054 56 S CB 0.979 64.192 63.200 0.023 0.000 0.956 56 S HN 0.396 nan 8.310 nan 0.000 0.490 57 G N 4.844 113.667 108.800 0.039 0.000 2.421 57 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 57 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 57 G C 1.426 176.362 174.900 0.060 0.000 1.171 57 G CA 0.426 45.553 45.100 0.045 0.000 0.775 57 G HN 0.682 nan 8.290 nan 0.000 0.543 58 N N 1.166 119.916 118.700 0.083 0.000 2.104 58 N HA -0.101 4.641 4.740 0.002 0.000 0.190 58 N C 2.336 177.992 175.510 0.243 0.000 1.024 58 N CA 1.420 54.567 53.050 0.162 0.000 0.853 58 N CB -0.839 37.794 38.487 0.243 0.000 1.008 58 N HN 0.310 nan 8.380 nan 0.000 0.424 59 G N 0.368 109.267 108.800 0.164 0.000 2.421 59 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 59 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 59 G C 1.885 176.824 174.900 0.064 0.000 1.171 59 G CA 1.119 46.297 45.100 0.130 0.000 0.775 59 G HN 0.392 nan 8.290 nan 0.000 0.543 60 c N 0.265 118.884 118.600 0.031 0.000 2.425 60 c HA 0.032 4.603 4.570 0.002 0.000 0.277 60 c C 2.812 176.927 174.090 0.042 0.000 1.280 60 c CA 0.827 57.158 56.329 0.002 0.000 1.744 60 c CB -0.804 41.763 42.510 0.096 0.000 1.989 60 c HN 0.494 nan 8.230 nan 0.000 0.491 61 R N 0.616 121.154 120.500 0.062 0.000 2.081 61 R HA -0.112 4.229 4.340 0.002 0.000 0.235 61 R C 1.943 178.241 176.300 -0.003 0.000 1.131 61 R CA 1.875 58.002 56.100 0.045 0.000 0.960 61 R CB -0.697 29.526 30.300 -0.130 0.000 0.856 61 R HN 0.530 nan 8.270 nan 0.000 0.436 62 F N 0.511 120.553 119.950 0.153 0.000 2.259 62 F HA -0.114 4.415 4.527 0.003 0.000 0.298 62 F C 2.239 178.156 175.800 0.196 0.000 1.088 62 F CA 0.368 58.474 58.000 0.177 0.000 1.358 62 F CB -0.321 38.766 39.000 0.145 0.000 1.040 62 F HN 0.047 nan 8.300 nan 0.000 0.505 63 L N 0.560 121.886 121.223 0.171 0.000 2.131 63 L HA -0.028 4.313 4.340 0.002 0.000 0.210 63 L C 2.411 179.343 176.870 0.104 0.000 1.092 63 L CA 1.884 56.711 54.840 -0.023 0.000 0.759 63 L CB -1.336 40.428 42.059 -0.492 0.000 0.903 63 L HN 0.112 nan 8.230 nan 0.000 0.435 64 G N -1.152 107.658 108.800 0.017 0.000 2.442 64 G HA2 -0.296 3.665 3.960 0.002 0.000 0.219 64 G HA3 -0.296 3.665 3.960 0.002 0.000 0.219 64 G C 1.244 176.198 174.900 0.090 0.000 1.141 64 G CA 0.901 45.911 45.100 -0.150 0.000 0.763 64 G HN 0.407 nan 8.290 nan 0.000 0.554 65 D N 0.199 120.779 120.400 0.300 0.000 2.144 65 D HA -0.070 4.571 4.640 0.002 0.000 0.199 65 D C 2.046 178.519 176.300 0.290 0.000 0.984 65 D CA 0.437 54.642 54.000 0.342 0.000 0.834 65 D CB -0.347 40.641 40.800 0.312 0.000 0.955 65 D HN 0.322 nan 8.370 nan 0.000 0.465 66 F N -0.269 119.769 119.950 0.146 0.000 2.126 66 F HA -0.176 4.352 4.527 0.002 0.000 0.299 66 F C 2.077 177.861 175.800 -0.026 0.000 1.096 66 F CA 1.093 59.130 58.000 0.062 0.000 1.255 66 F CB -0.596 38.396 39.000 -0.013 0.000 0.997 66 F HN 0.079 nan 8.300 nan 0.000 0.479 67 Y N -0.883 119.624 120.300 0.344 0.000 2.286 67 Y HA -0.149 4.403 4.550 0.002 0.000 0.293 67 Y C 2.393 178.389 175.900 0.160 0.000 1.124 67 Y CA 1.142 59.379 58.100 0.229 0.000 1.178 67 Y CB -0.364 38.224 38.460 0.214 0.000 1.010 67 Y HN -0.043 nan 8.280 nan 0.000 0.536 68 E N 0.685 121.073 120.200 0.315 0.000 2.072 68 E HA -0.164 4.187 4.350 0.002 0.000 0.191 68 E C 1.379 178.081 176.600 0.171 0.000 0.985 68 E CA 1.821 58.372 56.400 0.253 0.000 0.801 68 E CB -0.268 29.630 29.700 0.331 0.000 0.750 68 E HN 0.523 nan 8.360 nan 0.000 0.452 69 N N -0.968 117.811 118.700 0.133 0.000 2.171 69 N HA -0.005 4.736 4.740 0.002 0.000 0.184 69 N C 0.971 176.487 175.510 0.010 0.000 1.021 69 N CA 0.596 53.676 53.050 0.050 0.000 0.854 69 N CB -0.024 38.464 38.487 0.001 0.000 0.994 69 N HN 0.292 nan 8.380 nan 0.000 0.426 70 G N 1.328 110.141 108.800 0.021 0.000 2.198 70 G HA2 -0.339 3.622 3.960 0.002 0.000 0.260 70 G HA3 -0.339 3.622 3.960 0.002 0.000 0.260 70 G C 0.684 175.518 174.900 -0.110 0.000 1.025 70 G CA 0.880 45.974 45.100 -0.009 0.000 0.769 70 G HN 0.369 nan 8.290 nan 0.000 0.507 71 K N -1.243 119.026 120.400 -0.218 0.000 2.128 71 K HA 0.196 4.517 4.320 0.002 0.000 0.202 71 K C 1.612 177.836 176.600 -0.626 0.000 1.050 71 K CA 0.885 56.876 56.287 -0.494 0.000 0.966 71 K CB 0.109 32.163 32.500 -0.744 0.000 0.759 71 K HN 0.494 nan 8.250 nan 0.000 0.454 72 Y N -0.006 120.250 120.300 -0.073 0.000 2.458 72 Y HA 0.144 4.696 4.550 0.003 0.000 0.256 72 Y C 0.175 176.030 175.900 -0.075 0.000 1.159 72 Y CA -0.650 57.427 58.100 -0.037 0.000 1.261 72 Y CB 1.128 39.611 38.460 0.038 0.000 1.119 72 Y HN -0.150 nan 8.280 nan 0.000 0.524 73 V N -3.168 116.739 119.914 -0.011 0.000 3.242 73 V HA 0.406 4.527 4.120 0.002 0.000 0.298 73 V C -0.921 175.143 176.094 -0.050 0.000 1.352 73 V CA -1.961 60.270 62.300 -0.115 0.000 1.052 73 V CB 1.915 33.547 31.823 -0.318 0.000 1.101 73 V HN -0.072 nan 8.190 nan 0.000 0.446 74 K N 1.677 122.075 120.400 -0.004 0.000 2.350 74 K HA 0.254 4.575 4.320 0.002 0.000 0.279 74 K C 0.188 176.852 176.600 0.106 0.000 1.027 74 K CA -0.318 55.994 56.287 0.040 0.000 0.969 74 K CB 0.662 33.198 32.500 0.060 0.000 0.954 74 K HN 0.851 nan 8.250 nan 0.000 0.474 75 K N 3.140 123.593 120.400 0.088 0.000 2.472 75 K HA -0.112 4.209 4.320 0.002 0.000 0.280 75 K C -0.912 175.788 176.600 0.166 0.000 1.028 75 K CA 0.594 56.958 56.287 0.128 0.000 1.045 75 K CB 0.331 32.878 32.500 0.078 0.000 0.902 75 K HN 0.524 nan 8.250 nan 0.000 0.478 76 D N 5.548 126.093 120.400 0.242 0.000 2.323 76 D HA 0.097 4.738 4.640 0.002 0.000 0.242 76 D C 0.885 177.274 176.300 0.148 0.000 1.347 76 D CA -0.362 53.748 54.000 0.184 0.000 0.988 76 D CB 0.715 41.632 40.800 0.194 0.000 1.314 76 D HN 0.536 nan 8.370 nan 0.000 0.564 77 L N 2.181 123.470 121.223 0.111 0.000 2.127 77 L HA -0.099 4.242 4.340 0.002 0.000 0.211 77 L C 2.429 179.335 176.870 0.061 0.000 1.089 77 L CA 0.921 55.824 54.840 0.106 0.000 0.757 77 L CB -0.106 42.011 42.059 0.097 0.000 0.899 77 L HN 0.214 nan 8.230 nan 0.000 0.434 78 R N 0.199 120.708 120.500 0.014 0.000 2.073 78 R HA -0.157 4.184 4.340 0.002 0.000 0.229 78 R C 2.323 178.555 176.300 -0.113 0.000 1.120 78 R CA 1.165 57.245 56.100 -0.033 0.000 0.967 78 R CB -0.184 30.090 30.300 -0.044 0.000 0.862 78 R HN 0.100 nan 8.270 nan 0.000 0.436 79 K N 1.017 121.316 120.400 -0.167 0.000 2.155 79 K HA -0.007 4.314 4.320 0.002 0.000 0.203 79 K C 1.879 178.284 176.600 -0.323 0.000 1.052 79 K CA 1.255 57.308 56.287 -0.389 0.000 0.948 79 K CB -0.139 31.992 32.500 -0.615 0.000 0.728 79 K HN 0.132 nan 8.250 nan 0.000 0.448 80 A N 0.785 123.547 122.820 -0.096 0.000 1.883 80 A HA -0.139 4.182 4.320 0.002 0.000 0.217 80 A C 2.395 179.824 177.584 -0.258 0.000 1.186 80 A CA 2.143 54.137 52.037 -0.072 0.000 0.624 80 A CB -1.167 17.893 19.000 0.100 0.000 0.822 80 A HN 0.434 nan 8.150 nan 0.000 0.444 81 A N -0.855 121.947 122.820 -0.029 0.000 1.933 81 A HA -0.200 4.122 4.320 0.002 0.000 0.218 81 A C 2.098 179.666 177.584 -0.027 0.000 1.175 81 A CA 1.591 53.680 52.037 0.086 0.000 0.628 81 A CB -0.592 18.465 19.000 0.095 0.000 0.814 81 A HN 0.670 nan 8.150 nan 0.000 0.444 82 Q N -1.507 118.189 119.800 -0.173 0.000 2.135 82 Q HA -0.229 4.113 4.340 0.002 0.000 0.204 82 Q C 1.895 177.749 176.000 -0.243 0.000 0.981 82 Q CA 2.026 57.674 55.803 -0.259 0.000 0.856 82 Q CB -0.366 28.099 28.738 -0.455 0.000 0.902 82 Q HN 0.889 nan 8.270 nan 0.000 0.425 83 Y N -1.167 119.038 120.300 -0.159 0.000 2.220 83 Y HA -0.205 4.347 4.550 0.003 0.000 0.291 83 Y C 1.936 177.798 175.900 -0.064 0.000 1.129 83 Y CA 0.874 58.891 58.100 -0.139 0.000 1.161 83 Y CB -0.104 38.242 38.460 -0.189 0.000 0.997 83 Y HN 0.159 nan 8.280 nan 0.000 0.522 84 Y N -1.664 118.735 120.300 0.164 0.000 2.224 84 Y HA -0.299 4.252 4.550 0.002 0.000 0.289 84 Y C 2.834 178.760 175.900 0.044 0.000 1.146 84 Y CA 0.818 58.968 58.100 0.084 0.000 1.182 84 Y CB -0.319 38.179 38.460 0.064 0.000 0.983 84 Y HN 0.051 nan 8.280 nan 0.000 0.524 85 S N 0.257 116.056 115.700 0.166 0.000 2.368 85 S HA -0.209 4.262 4.470 0.002 0.000 0.224 85 S C 2.065 176.701 174.600 0.061 0.000 1.029 85 S CA 1.440 59.688 58.200 0.079 0.000 0.988 85 S CB -0.227 62.988 63.200 0.025 0.000 0.838 85 S HN 0.419 nan 8.310 nan 0.000 0.462 86 K N 0.571 121.008 120.400 0.062 0.000 2.057 86 K HA -0.016 4.305 4.320 0.002 0.000 0.207 86 K C 2.144 178.790 176.600 0.077 0.000 1.049 86 K CA 1.191 57.514 56.287 0.061 0.000 0.931 86 K CB -0.495 32.060 32.500 0.091 0.000 0.714 86 K HN 0.370 nan 8.250 nan 0.000 0.440 87 A N 0.837 123.724 122.820 0.110 0.000 1.877 87 A HA -0.217 4.104 4.320 0.002 0.000 0.216 87 A C 2.470 180.094 177.584 0.067 0.000 1.186 87 A CA 1.717 53.810 52.037 0.093 0.000 0.620 87 A CB -1.319 17.754 19.000 0.122 0.000 0.822 87 A HN 0.643 nan 8.150 nan 0.000 0.443 88 c N -0.467 118.175 118.600 0.071 0.000 2.429 88 c HA 0.028 4.599 4.570 0.002 0.000 0.277 88 c C 2.918 177.027 174.090 0.032 0.000 1.262 88 c CA 1.132 57.488 56.329 0.046 0.000 1.733 88 c CB -1.629 40.904 42.510 0.039 0.000 2.010 88 c HN 0.623 nan 8.230 nan 0.000 0.483 89 G N 0.125 108.944 108.800 0.031 0.000 2.448 89 G HA2 -0.106 3.855 3.960 0.002 0.000 0.219 89 G HA3 -0.106 3.855 3.960 0.002 0.000 0.219 89 G C 1.332 176.245 174.900 0.021 0.000 1.127 89 G CA 0.692 45.804 45.100 0.021 0.000 0.766 89 G HN 0.609 nan 8.290 nan 0.000 0.552 90 L N 0.203 121.443 121.223 0.028 0.000 2.645 90 L HA 0.197 4.538 4.340 0.002 0.000 0.234 90 L C 0.463 177.345 176.870 0.020 0.000 1.165 90 L CA -0.294 54.561 54.840 0.024 0.000 0.944 90 L CB -0.326 41.751 42.059 0.029 0.000 1.149 90 L HN 0.090 nan 8.230 nan 0.000 0.446 91 N N 0.681 119.393 118.700 0.020 0.000 2.754 91 N HA -0.216 4.525 4.740 0.002 0.000 0.248 91 N C -0.128 175.393 175.510 0.017 0.000 1.093 91 N CA 0.809 53.870 53.050 0.018 0.000 0.699 91 N CB -1.334 37.160 38.487 0.012 0.000 1.016 91 N HN 0.457 nan 8.380 nan 0.000 0.552 92 D N 0.345 120.758 120.400 0.023 0.000 2.316 92 D HA 0.134 4.775 4.640 0.002 0.000 0.245 92 D C 1.330 177.640 176.300 0.017 0.000 1.171 92 D CA -0.239 53.771 54.000 0.017 0.000 0.856 92 D CB 0.742 41.554 40.800 0.020 0.000 1.090 92 D HN 0.172 nan 8.370 nan 0.000 0.476 93 Q N 2.667 122.475 119.800 0.013 0.000 2.077 93 Q HA -0.230 4.112 4.340 0.002 0.000 0.206 93 Q C 0.624 176.636 176.000 0.020 0.000 0.989 93 Q CA 1.676 57.492 55.803 0.022 0.000 0.853 93 Q CB 0.216 28.966 28.738 0.021 0.000 0.907 93 Q HN 0.590 nan 8.270 nan 0.000 0.418 94 D N -0.881 119.513 120.400 -0.010 0.000 2.149 94 D HA -0.057 4.584 4.640 0.002 0.000 0.201 94 D C 1.668 177.933 176.300 -0.059 0.000 0.972 94 D CA 1.165 55.139 54.000 -0.044 0.000 0.835 94 D CB -0.520 40.216 40.800 -0.107 0.000 0.966 94 D HN 0.469 nan 8.370 nan 0.000 0.476 95 G N 0.157 108.940 108.800 -0.028 0.000 2.446 95 G HA2 -0.285 3.677 3.960 0.002 0.000 0.217 95 G HA3 -0.285 3.677 3.960 0.002 0.000 0.217 95 G C 1.882 176.793 174.900 0.018 0.000 1.168 95 G CA 1.064 46.177 45.100 0.022 0.000 0.771 95 G HN 0.331 nan 8.290 nan 0.000 0.551 96 c N -0.406 118.209 118.600 0.026 0.000 2.457 96 c HA 0.123 4.695 4.570 0.002 0.000 0.278 96 c C 2.679 176.795 174.090 0.043 0.000 1.309 96 c CA 0.494 56.838 56.329 0.024 0.000 1.735 96 c CB -0.905 41.628 42.510 0.038 0.000 1.992 96 c HN 0.451 nan 8.230 nan 0.000 0.493 97 L N 1.361 122.645 121.223 0.102 0.000 1.989 97 L HA -0.114 4.227 4.340 0.002 0.000 0.211 97 L C 2.222 179.248 176.870 0.261 0.000 1.071 97 L CA 1.990 56.985 54.840 0.258 0.000 0.749 97 L CB -0.747 41.432 42.059 0.201 0.000 0.890 97 L HN 0.316 nan 8.230 nan 0.000 0.431 98 I N -1.090 119.483 120.570 0.006 0.000 2.208 98 I HA -0.307 3.864 4.170 0.002 0.000 0.245 98 I C 2.407 178.471 176.117 -0.089 0.000 1.097 98 I CA 1.335 62.530 61.300 -0.175 0.000 1.363 98 I CB -0.474 37.147 38.000 -0.633 0.000 1.051 98 I HN 0.353 nan 8.210 nan 0.000 0.413 99 L N 1.233 122.406 121.223 -0.082 0.000 2.042 99 L HA -0.137 4.205 4.340 0.002 0.000 0.210 99 L C 2.346 179.161 176.870 -0.091 0.000 1.076 99 L CA 2.305 57.131 54.840 -0.023 0.000 0.749 99 L CB -1.208 40.852 42.059 0.002 0.000 0.893 99 L HN 0.212 nan 8.230 nan 0.000 0.432 100 G N -2.027 106.614 108.800 -0.264 0.000 2.432 100 G HA2 -0.314 3.647 3.960 0.002 0.000 0.219 100 G HA3 -0.314 3.647 3.960 0.002 0.000 0.219 100 G C 1.362 175.997 174.900 -0.443 0.000 1.135 100 G CA 0.941 45.564 45.100 -0.795 0.000 0.767 100 G HN 0.479 nan 8.290 nan 0.000 0.550 101 Y N 1.114 121.387 120.300 -0.044 0.000 2.224 101 Y HA -0.063 4.488 4.550 0.002 0.000 0.289 101 Y C 2.777 178.735 175.900 0.097 0.000 1.146 101 Y CA 1.462 59.663 58.100 0.169 0.000 1.182 101 Y CB 0.134 38.665 38.460 0.117 0.000 0.983 101 Y HN 0.003 nan 8.280 nan 0.000 0.524 102 K N 0.317 120.839 120.400 0.203 0.000 2.057 102 K HA -0.152 4.170 4.320 0.002 0.000 0.206 102 K C 1.929 178.588 176.600 0.097 0.000 1.050 102 K CA 1.312 57.685 56.287 0.144 0.000 0.935 102 K CB -0.689 31.889 32.500 0.129 0.000 0.715 102 K HN 0.484 nan 8.250 nan 0.000 0.439 103 Q N -0.758 119.067 119.800 0.041 0.000 2.124 103 Q HA -0.139 4.203 4.340 0.002 0.000 0.202 103 Q C 1.952 177.961 176.000 0.014 0.000 0.977 103 Q CA 1.318 57.119 55.803 -0.003 0.000 0.850 103 Q CB -0.207 28.488 28.738 -0.072 0.000 0.901 103 Q HN 0.316 nan 8.270 nan 0.000 0.429 104 Y N 0.001 120.278 120.300 -0.038 0.000 2.314 104 Y HA -0.117 4.434 4.550 0.002 0.000 0.293 104 Y C 2.068 177.983 175.900 0.024 0.000 1.129 104 Y CA 1.214 59.314 58.100 -0.000 0.000 1.201 104 Y CB 0.149 38.631 38.460 0.037 0.000 0.999 104 Y HN 0.088 nan 8.280 nan 0.000 0.541 105 A N -1.067 121.877 122.820 0.206 0.000 2.147 105 A HA 0.334 4.655 4.320 0.002 0.000 0.211 105 A C 1.718 179.350 177.584 0.080 0.000 1.160 105 A CA 0.695 52.823 52.037 0.152 0.000 0.781 105 A CB -0.843 18.258 19.000 0.169 0.000 0.842 105 A HN 0.639 nan 8.150 nan 0.000 0.475 106 G N -0.060 108.774 108.800 0.056 0.000 2.198 106 G HA2 -0.281 3.680 3.960 0.002 0.000 0.257 106 G HA3 -0.281 3.680 3.960 0.002 0.000 0.257 106 G C 0.084 175.017 174.900 0.053 0.000 1.042 106 G CA 0.588 45.709 45.100 0.035 0.000 0.791 106 G HN 0.732 nan 8.290 nan 0.000 0.502 107 K N 0.095 120.542 120.400 0.079 0.000 2.266 107 K HA 0.509 4.830 4.320 0.002 0.000 0.274 107 K C 1.520 178.174 176.600 0.089 0.000 1.090 107 K CA 0.231 56.571 56.287 0.087 0.000 0.925 107 K CB -0.118 32.447 32.500 0.110 0.000 1.225 107 K HN 1.324 nan 8.250 nan 0.000 0.458 108 G N 2.101 110.941 108.800 0.067 0.000 2.184 108 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 108 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 108 G C -0.143 174.778 174.900 0.036 0.000 0.975 108 G CA 0.431 45.565 45.100 0.056 0.000 0.642 108 G HN 0.834 nan 8.290 nan 0.000 0.536 109 V N -3.610 116.324 119.914 0.034 0.000 3.206 109 V HA 0.843 4.964 4.120 0.002 0.000 0.305 109 V C 0.697 176.794 176.094 0.006 0.000 1.257 109 V CA -1.080 61.228 62.300 0.014 0.000 1.057 109 V CB 1.672 33.505 31.823 0.016 0.000 1.075 109 V HN 0.667 nan 8.190 nan 0.000 0.443 110 V N 1.526 121.435 119.914 -0.008 0.000 2.673 110 V HA 0.123 4.245 4.120 0.002 0.000 0.303 110 V C 0.755 176.836 176.094 -0.022 0.000 1.046 110 V CA 0.092 62.383 62.300 -0.015 0.000 1.126 110 V CB 0.759 32.569 31.823 -0.022 0.000 0.934 110 V HN 0.989 nan 8.190 nan 0.000 0.487 111 K N 4.413 124.797 120.400 -0.026 0.000 2.378 111 K HA 0.101 4.423 4.320 0.002 0.000 0.288 111 K C -0.100 176.452 176.600 -0.080 0.000 1.057 111 K CA 0.038 56.297 56.287 -0.046 0.000 0.971 111 K CB 0.070 32.546 32.500 -0.041 0.000 0.975 111 K HN 0.705 nan 8.250 nan 0.000 0.475 112 N N 4.231 122.865 118.700 -0.109 0.000 2.653 112 N HA 0.055 4.796 4.740 0.002 0.000 0.261 112 N C -0.381 175.017 175.510 -0.187 0.000 1.216 112 N CA -0.212 52.763 53.050 -0.125 0.000 0.784 112 N CB 1.011 39.449 38.487 -0.081 0.000 1.327 112 N HN 0.652 nan 8.380 nan 0.000 0.539 113 E N 1.254 121.276 120.200 -0.297 0.000 2.110 113 E HA -0.157 4.194 4.350 0.002 0.000 0.193 113 E C 0.971 177.481 176.600 -0.150 0.000 0.988 113 E CA 1.188 57.332 56.400 -0.428 0.000 0.804 113 E CB 0.383 29.723 29.700 -0.599 0.000 0.745 113 E HN 0.526 nan 8.360 nan 0.000 0.458 114 K N 0.906 121.246 120.400 -0.099 0.000 2.026 114 K HA -0.225 4.096 4.320 0.002 0.000 0.208 114 K C 2.341 178.923 176.600 -0.030 0.000 1.048 114 K CA 1.377 57.641 56.287 -0.038 0.000 0.929 114 K CB -0.169 32.311 32.500 -0.034 0.000 0.713 114 K HN 0.108 nan 8.250 nan 0.000 0.439 115 Q N 0.739 120.507 119.800 -0.053 0.000 2.084 115 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 115 Q C 2.125 178.081 176.000 -0.074 0.000 0.978 115 Q CA 1.498 57.269 55.803 -0.054 0.000 0.844 115 Q CB -0.126 28.576 28.738 -0.060 0.000 0.898 115 Q HN 0.340 nan 8.270 nan 0.000 0.426 116 A N 0.122 122.891 122.820 -0.086 0.000 1.883 116 A HA -0.177 4.144 4.320 0.002 0.000 0.217 116 A C 2.238 179.758 177.584 -0.108 0.000 1.186 116 A CA 1.725 53.672 52.037 -0.149 0.000 0.624 116 A CB -0.967 18.046 19.000 0.021 0.000 0.822 116 A HN 0.321 nan 8.150 nan 0.000 0.444 117 V N 0.204 120.181 119.914 0.106 0.000 2.332 117 V HA -0.325 3.797 4.120 0.002 0.000 0.248 117 V C 2.481 178.640 176.094 0.108 0.000 1.055 117 V CA 2.521 64.941 62.300 0.200 0.000 1.038 117 V CB -0.701 31.216 31.823 0.158 0.000 0.651 117 V HN 0.592 nan 8.190 nan 0.000 0.450 118 K N -0.529 119.891 120.400 0.033 0.000 2.097 118 K HA -0.132 4.189 4.320 0.002 0.000 0.205 118 K C 2.197 178.796 176.600 -0.002 0.000 1.050 118 K CA 1.772 58.071 56.287 0.019 0.000 0.938 118 K CB -0.464 32.035 32.500 -0.002 0.000 0.718 118 K HN 0.444 nan 8.250 nan 0.000 0.442 119 T N 1.062 115.569 114.554 -0.077 0.000 2.746 119 T HA -0.096 4.256 4.350 0.002 0.000 0.267 119 T C 1.565 176.229 174.700 -0.060 0.000 1.039 119 T CA 1.205 63.236 62.100 -0.115 0.000 1.142 119 T CB -0.306 68.420 68.868 -0.237 0.000 0.866 119 T HN 0.154 nan 8.240 nan 0.000 0.444 120 F N 1.474 121.437 119.950 0.020 0.000 2.171 120 F HA -0.089 4.439 4.527 0.002 0.000 0.300 120 F C 2.566 178.370 175.800 0.007 0.000 1.090 120 F CA 0.850 58.854 58.000 0.006 0.000 1.293 120 F CB -0.245 38.742 39.000 -0.021 0.000 1.013 120 F HN 0.239 nan 8.300 nan 0.000 0.486 121 E N 0.282 120.593 120.200 0.184 0.000 2.118 121 E HA -0.271 4.080 4.350 0.002 0.000 0.195 121 E C 2.028 178.676 176.600 0.081 0.000 0.992 121 E CA 1.227 57.691 56.400 0.107 0.000 0.804 121 E CB -0.206 29.538 29.700 0.074 0.000 0.741 121 E HN 0.349 nan 8.360 nan 0.000 0.458 122 K N 0.791 121.232 120.400 0.069 0.000 2.057 122 K HA -0.093 4.228 4.320 0.002 0.000 0.206 122 K C 2.147 178.785 176.600 0.063 0.000 1.050 122 K CA 1.048 57.365 56.287 0.051 0.000 0.935 122 K CB -0.061 32.457 32.500 0.031 0.000 0.715 122 K HN 0.081 nan 8.250 nan 0.000 0.439 123 A N 0.799 123.677 122.820 0.096 0.000 1.930 123 A HA -0.188 4.133 4.320 0.002 0.000 0.217 123 A C 2.431 180.070 177.584 0.091 0.000 1.175 123 A CA 1.594 53.695 52.037 0.107 0.000 0.627 123 A CB -1.184 17.934 19.000 0.197 0.000 0.815 123 A HN 0.640 nan 8.150 nan 0.000 0.443 124 c N -0.339 118.319 118.600 0.096 0.000 2.446 124 c HA -0.052 4.519 4.570 0.002 0.000 0.277 124 c C 2.812 176.928 174.090 0.044 0.000 1.275 124 c CA 1.218 57.584 56.329 0.061 0.000 1.727 124 c CB -1.307 41.235 42.510 0.054 0.000 2.010 124 c HN 0.631 nan 8.230 nan 0.000 0.486 125 R N 0.184 120.710 120.500 0.044 0.000 2.105 125 R HA -0.087 4.254 4.340 0.002 0.000 0.239 125 R C 1.961 178.278 176.300 0.028 0.000 1.135 125 R CA 1.441 57.560 56.100 0.032 0.000 0.967 125 R CB -0.449 29.869 30.300 0.029 0.000 0.861 125 R HN 0.561 nan 8.270 nan 0.000 0.442 126 L N -0.476 120.767 121.223 0.033 0.000 2.610 126 L HA 0.054 4.396 4.340 0.002 0.000 0.232 126 L C 1.103 177.988 176.870 0.025 0.000 1.149 126 L CA 0.632 55.488 54.840 0.027 0.000 0.872 126 L CB 0.128 42.205 42.059 0.030 0.000 0.992 126 L HN 0.532 nan 8.230 nan 0.000 0.447 127 G N -0.770 108.047 108.800 0.029 0.000 2.168 127 G HA2 -0.241 3.720 3.960 0.002 0.000 0.197 127 G HA3 -0.241 3.720 3.960 0.002 0.000 0.197 127 G C 0.314 175.233 174.900 0.032 0.000 0.997 127 G CA 0.142 45.258 45.100 0.027 0.000 0.658 127 G HN 0.243 nan 8.290 nan 0.000 0.513 128 S N 0.229 115.954 115.700 0.042 0.000 2.405 128 S HA 0.443 4.914 4.470 0.002 0.000 0.291 128 S C 1.471 176.090 174.600 0.032 0.000 1.137 128 S CA 0.424 58.652 58.200 0.046 0.000 1.061 128 S CB 0.705 63.949 63.200 0.074 0.000 1.001 128 S HN 0.413 nan 8.310 nan 0.000 0.507 129 E N 3.298 123.512 120.200 0.022 0.000 2.077 129 E HA -0.148 4.203 4.350 0.002 0.000 0.193 129 E C 1.006 177.601 176.600 -0.009 0.000 0.989 129 E CA 1.388 57.792 56.400 0.007 0.000 0.800 129 E CB -0.008 29.697 29.700 0.008 0.000 0.746 129 E HN 0.670 nan 8.360 nan 0.000 0.452 130 D N 0.440 120.838 120.400 -0.003 0.000 2.133 130 D HA -0.182 4.459 4.640 0.002 0.000 0.195 130 D C 1.819 178.065 176.300 -0.089 0.000 0.997 130 D CA 1.477 55.462 54.000 -0.025 0.000 0.840 130 D CB -0.243 40.571 40.800 0.024 0.000 0.947 130 D HN 0.204 nan 8.370 nan 0.000 0.452 131 A N -0.099 122.695 122.820 -0.043 0.000 1.898 131 A HA -0.182 4.140 4.320 0.002 0.000 0.216 131 A C 2.485 180.005 177.584 -0.106 0.000 1.181 131 A CA 1.376 53.355 52.037 -0.096 0.000 0.620 131 A CB -0.919 18.158 19.000 0.127 0.000 0.819 131 A HN 0.388 nan 8.150 nan 0.000 0.442 132 c N -0.945 117.631 118.600 -0.041 0.000 2.425 132 c HA 0.005 4.576 4.570 0.002 0.000 0.277 132 c C 2.938 176.989 174.090 -0.066 0.000 1.280 132 c CA 0.597 56.906 56.329 -0.034 0.000 1.744 132 c CB -1.620 40.883 42.510 -0.012 0.000 1.989 132 c HN 0.706 nan 8.230 nan 0.000 0.491 133 G N 0.274 109.024 108.800 -0.083 0.000 2.421 133 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 133 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 133 G C 1.473 176.284 174.900 -0.147 0.000 1.143 133 G CA 0.461 45.503 45.100 -0.096 0.000 0.784 133 G HN 0.526 nan 8.290 nan 0.000 0.541 134 I N 0.565 120.989 120.570 -0.244 0.000 2.194 134 I HA -0.100 4.071 4.170 0.002 0.000 0.246 134 I C 1.577 177.546 176.117 -0.247 0.000 1.093 134 I CA 0.411 61.498 61.300 -0.357 0.000 1.355 134 I CB -0.231 37.334 38.000 -0.724 0.000 1.046 134 I HN 0.085 nan 8.210 nan 0.000 0.413 135 L N 0.000 121.113 121.223 -0.183 0.000 2.949 135 L HA 0.000 4.341 4.340 0.002 0.000 0.249 135 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 135 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502