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 1kyo_1_P DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.609 176.600 0.015 0.000 0.988 31 K CA 0.000 56.292 56.287 0.009 0.000 0.838 31 K CB 0.000 32.500 32.500 0.000 0.000 1.064 32 S N 0.672 116.392 115.700 0.033 0.000 2.545 32 S HA 0.122 4.591 4.470 -0.001 0.000 0.275 32 S C 1.181 175.795 174.600 0.024 0.000 1.299 32 S CA 0.133 58.367 58.200 0.057 0.000 1.048 32 S CB 0.877 64.149 63.200 0.119 0.000 0.938 32 S HN 0.607 nan 8.310 nan 0.000 0.496 33 T N 2.816 117.343 114.554 -0.046 0.000 3.035 33 T HA -0.033 4.316 4.350 -0.001 0.000 0.268 33 T C 1.167 175.782 174.700 -0.141 0.000 1.109 33 T CA 0.874 62.898 62.100 -0.126 0.000 1.119 33 T CB -0.456 68.278 68.868 -0.223 0.000 0.900 33 T HN 0.710 nan 8.240 nan 0.000 0.503 34 Y N 1.696 122.005 120.300 0.015 0.000 2.457 34 Y HA 0.242 4.791 4.550 -0.001 0.000 0.292 34 Y C 1.472 177.383 175.900 0.020 0.000 1.125 34 Y CA -0.086 58.025 58.100 0.018 0.000 1.254 34 Y CB -0.019 38.449 38.460 0.013 0.000 1.012 34 Y HN 0.046 nan 8.280 nan 0.000 0.555 35 R N 1.427 122.015 120.500 0.147 0.000 2.220 35 R HA 0.192 4.531 4.340 -0.001 0.000 0.340 35 R C -0.246 176.091 176.300 0.062 0.000 1.076 35 R CA -0.023 56.132 56.100 0.091 0.000 0.920 35 R CB 0.066 30.403 30.300 0.062 0.000 1.062 35 R HN 0.029 nan 8.270 nan 0.000 0.469 36 T N 5.021 119.620 114.554 0.075 0.000 2.907 36 T HA 0.197 4.546 4.350 -0.001 0.000 0.298 36 T C -1.271 173.446 174.700 0.028 0.000 1.017 36 T CA -1.077 61.073 62.100 0.084 0.000 1.118 36 T CB 0.651 69.605 68.868 0.143 0.000 0.948 36 T HN 0.409 nan 8.240 nan 0.000 0.531 37 P HA 0.089 nan 4.420 nan 0.000 0.274 37 P C -0.405 176.702 177.300 -0.322 0.000 1.264 37 P CA -0.601 62.373 63.100 -0.209 0.000 0.795 37 P CB 0.601 32.108 31.700 -0.321 0.000 1.064 38 N N 0.091 118.566 118.700 -0.375 0.000 2.434 38 N HA 0.161 4.900 4.740 -0.001 0.000 0.272 38 N C -0.493 174.735 175.510 -0.469 0.000 1.040 38 N CA -0.320 52.559 53.050 -0.285 0.000 0.956 38 N CB 0.247 38.647 38.487 -0.145 0.000 1.108 38 N HN 0.244 nan 8.380 nan 0.000 0.481 39 F N 1.273 121.223 119.950 0.000 0.000 2.683 39 F HA 0.214 4.740 4.527 -0.002 0.000 0.306 39 F C 1.253 177.051 175.800 -0.003 0.000 1.102 39 F CA -0.561 57.438 58.000 -0.002 0.000 1.244 39 F CB 0.624 39.623 39.000 -0.001 0.000 1.029 39 F HN 0.427 nan 8.300 nan 0.000 0.545 40 D N 0.961 121.424 120.400 0.105 0.000 2.203 40 D HA -0.224 4.416 4.640 -0.001 0.000 0.199 40 D C 1.916 178.248 176.300 0.054 0.000 0.997 40 D CA 1.810 55.851 54.000 0.067 0.000 0.863 40 D CB -0.273 40.545 40.800 0.030 0.000 0.928 40 D HN 0.415 nan 8.370 nan 0.000 0.458 41 D N 0.255 120.683 120.400 0.045 0.000 2.263 41 D HA -0.120 4.520 4.640 -0.001 0.000 0.208 41 D C 1.874 178.202 176.300 0.046 0.000 0.971 41 D CA 1.267 55.287 54.000 0.034 0.000 0.867 41 D CB -0.170 40.641 40.800 0.019 0.000 0.929 41 D HN 0.394 nan 8.370 nan 0.000 0.492 42 V N -2.625 117.338 119.914 0.081 0.000 3.473 42 V HA 0.260 4.379 4.120 -0.001 0.000 0.253 42 V C 1.117 177.242 176.094 0.051 0.000 1.340 42 V CA -0.493 61.847 62.300 0.067 0.000 1.103 42 V CB -0.241 31.635 31.823 0.088 0.000 0.881 42 V HN -0.057 nan 8.190 nan 0.000 0.451 43 L N 3.755 125.024 121.223 0.078 0.000 2.534 43 L HA 0.204 4.543 4.340 -0.001 0.000 0.271 43 L C 0.649 177.535 176.870 0.027 0.000 1.178 43 L CA 0.120 54.987 54.840 0.046 0.000 0.907 43 L CB 0.599 42.703 42.059 0.075 0.000 1.164 43 L HN 0.458 nan 8.230 nan 0.000 0.482 44 K N 3.613 124.018 120.400 0.009 0.000 2.336 44 K HA 0.086 4.406 4.320 -0.001 0.000 0.290 44 K C -0.051 176.555 176.600 0.010 0.000 1.067 44 K CA -0.309 55.982 56.287 0.006 0.000 0.962 44 K CB 0.601 33.100 32.500 -0.002 0.000 1.008 44 K HN 0.462 nan 8.250 nan 0.000 0.467 45 E N 3.881 124.088 120.200 0.012 0.000 1.881 45 E HA -0.044 4.306 4.350 -0.001 0.000 0.264 45 E C -0.732 175.874 176.600 0.009 0.000 1.243 45 E CA -0.297 56.111 56.400 0.012 0.000 0.965 45 E CB 0.160 29.868 29.700 0.013 0.000 1.055 45 E HN 0.473 nan 8.360 nan 0.000 0.412 46 N N 2.706 121.411 118.700 0.008 0.000 2.495 46 N HA 0.224 4.964 4.740 -0.001 0.000 0.280 46 N C -0.055 175.459 175.510 0.007 0.000 1.168 46 N CA -0.380 52.674 53.050 0.008 0.000 0.978 46 N CB 1.070 39.560 38.487 0.006 0.000 1.191 46 N HN 0.460 nan 8.380 nan 0.000 0.497 47 N N -0.061 118.643 118.700 0.007 0.000 2.067 47 N HA 0.002 4.741 4.740 -0.001 0.000 0.227 47 N C -1.335 174.177 175.510 0.003 0.000 1.348 47 N CA 0.106 53.159 53.050 0.005 0.000 0.879 47 N CB 1.016 39.506 38.487 0.005 0.000 1.109 47 N HN 0.539 nan 8.380 nan 0.000 0.501 48 D N 0.582 120.985 120.400 0.005 0.000 2.405 48 D HA 0.414 5.054 4.640 -0.001 0.000 0.264 48 D C 0.933 177.234 176.300 0.002 0.000 1.240 48 D CA -0.404 53.598 54.000 0.002 0.000 0.893 48 D CB 0.826 41.628 40.800 0.003 0.000 1.198 48 D HN 0.079 nan 8.370 nan 0.000 0.514 49 A N 2.976 125.795 122.820 -0.002 0.000 1.909 49 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 49 A C 1.375 178.951 177.584 -0.013 0.000 1.223 49 A CA 1.688 53.722 52.037 -0.006 0.000 0.658 49 A CB -0.305 18.691 19.000 -0.006 0.000 0.831 49 A HN 0.580 nan 8.150 nan 0.000 0.462 50 D N -0.705 119.684 120.400 -0.018 0.000 2.504 50 D HA 0.059 4.698 4.640 -0.001 0.000 0.243 50 D C 1.292 177.576 176.300 -0.027 0.000 1.203 50 D CA -0.002 53.977 54.000 -0.035 0.000 0.847 50 D CB 0.230 41.008 40.800 -0.037 0.000 0.973 50 D HN 0.273 nan 8.370 nan 0.000 0.490 51 K N 0.937 121.341 120.400 0.007 0.000 1.991 51 K HA -0.093 4.227 4.320 -0.001 0.000 0.212 51 K C 1.919 178.612 176.600 0.154 0.000 1.049 51 K CA 1.167 57.495 56.287 0.068 0.000 0.932 51 K CB -0.595 31.953 32.500 0.080 0.000 0.717 51 K HN 0.266 nan 8.250 nan 0.000 0.441 52 G N 0.578 109.426 108.800 0.081 0.000 2.511 52 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 52 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 52 G C 1.675 176.568 174.900 -0.011 0.000 1.133 52 G CA 0.494 45.637 45.100 0.072 0.000 0.792 52 G HN 0.336 nan 8.290 nan 0.000 0.539 53 R N 0.615 121.037 120.500 -0.130 0.000 2.062 53 R HA -0.047 4.292 4.340 -0.001 0.000 0.231 53 R C 2.546 178.599 176.300 -0.411 0.000 1.136 53 R CA 1.793 57.647 56.100 -0.410 0.000 0.948 53 R CB -0.360 29.704 30.300 -0.394 0.000 0.845 53 R HN 0.273 nan 8.270 nan 0.000 0.430 54 S N -0.052 115.551 115.700 -0.162 0.000 2.382 54 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 54 S C 1.652 176.278 174.600 0.043 0.000 1.027 54 S CA 1.183 59.351 58.200 -0.054 0.000 0.991 54 S CB -0.455 62.693 63.200 -0.086 0.000 0.823 54 S HN 0.350 nan 8.310 nan 0.000 0.469 55 Y N 2.012 122.310 120.300 -0.003 0.000 2.089 55 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 55 Y C 2.724 178.695 175.900 0.119 0.000 1.139 55 Y CA 0.811 58.939 58.100 0.047 0.000 1.123 55 Y CB -1.069 37.389 38.460 -0.002 0.000 0.980 55 Y HN 0.240 nan 8.280 nan 0.000 0.493 56 A N -0.227 122.729 122.820 0.228 0.000 1.849 56 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 56 A C 2.024 179.794 177.584 0.311 0.000 1.202 56 A CA 2.082 54.231 52.037 0.186 0.000 0.629 56 A CB -1.560 17.475 19.000 0.058 0.000 0.834 56 A HN 0.521 nan 8.150 nan 0.000 0.447 57 Y N -1.270 119.101 120.300 0.118 0.000 2.241 57 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 57 Y C 2.191 178.135 175.900 0.074 0.000 1.166 57 Y CA 0.636 58.781 58.100 0.076 0.000 1.203 57 Y CB -1.391 37.106 38.460 0.060 0.000 0.977 57 Y HN 0.467 nan 8.280 nan 0.000 0.529 58 F N -0.053 120.006 119.950 0.182 0.000 2.084 58 F HA -0.252 4.274 4.527 -0.002 0.000 0.296 58 F C 2.239 178.096 175.800 0.095 0.000 1.111 58 F CA 1.472 59.532 58.000 0.100 0.000 1.224 58 F CB -0.288 38.740 39.000 0.047 0.000 0.991 58 F HN -0.141 nan 8.300 nan 0.000 0.471 59 M N 0.189 119.967 119.600 0.296 0.000 2.073 59 M HA -0.218 4.261 4.480 -0.001 0.000 0.258 59 M C 2.225 178.534 176.300 0.015 0.000 1.070 59 M CA 1.619 57.026 55.300 0.179 0.000 1.103 59 M CB -1.574 31.158 32.600 0.219 0.000 1.321 59 M HN 0.128 nan 8.290 nan 0.000 0.405 60 V N 0.378 120.324 119.914 0.053 0.000 2.287 60 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 60 V C 2.710 178.760 176.094 -0.073 0.000 1.053 60 V CA 2.198 64.503 62.300 0.009 0.000 1.027 60 V CB -1.857 29.992 31.823 0.043 0.000 0.646 60 V HN 0.622 nan 8.190 nan 0.000 0.447 61 G N -0.622 108.102 108.800 -0.128 0.000 2.402 61 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 61 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 61 G C 1.760 176.504 174.900 -0.260 0.000 1.162 61 G CA 0.992 45.977 45.100 -0.192 0.000 0.777 61 G HN 0.617 nan 8.290 nan 0.000 0.539 62 A N 0.534 123.108 122.820 -0.410 0.000 1.902 62 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 62 A C 2.339 179.829 177.584 -0.157 0.000 1.181 62 A CA 1.924 53.746 52.037 -0.359 0.000 0.623 62 A CB -0.394 18.335 19.000 -0.452 0.000 0.818 62 A HN 0.426 nan 8.150 nan 0.000 0.443 63 M N -0.177 119.358 119.600 -0.109 0.000 2.086 63 M HA -0.080 4.399 4.480 -0.001 0.000 0.261 63 M C 2.083 178.351 176.300 -0.053 0.000 1.067 63 M CA 2.060 57.329 55.300 -0.052 0.000 1.116 63 M CB -0.523 32.061 32.600 -0.026 0.000 1.348 63 M HN 0.369 nan 8.290 nan 0.000 0.407 64 G N 1.292 110.051 108.800 -0.067 0.000 2.459 64 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 64 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 64 G C 1.443 176.310 174.900 -0.056 0.000 1.183 64 G CA 0.936 46.001 45.100 -0.058 0.000 0.776 64 G HN 0.460 nan 8.290 nan 0.000 0.552 65 L N 0.625 121.802 121.223 -0.075 0.000 1.963 65 L HA -0.097 4.243 4.340 -0.001 0.000 0.220 65 L C 2.930 179.775 176.870 -0.043 0.000 1.076 65 L CA 1.919 56.720 54.840 -0.064 0.000 0.772 65 L CB -1.043 40.964 42.059 -0.087 0.000 0.892 65 L HN 0.266 nan 8.230 nan 0.000 0.435 66 L N -0.589 120.609 121.223 -0.042 0.000 2.042 66 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 66 L C 2.601 179.462 176.870 -0.016 0.000 1.076 66 L CA 1.531 56.357 54.840 -0.023 0.000 0.749 66 L CB -0.700 41.349 42.059 -0.016 0.000 0.893 66 L HN 0.309 nan 8.230 nan 0.000 0.432 67 S N -0.432 115.257 115.700 -0.018 0.000 2.359 67 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 67 S C 2.201 176.796 174.600 -0.009 0.000 1.035 67 S CA 1.627 59.821 58.200 -0.011 0.000 1.018 67 S CB -0.181 63.012 63.200 -0.013 0.000 0.876 67 S HN 0.379 nan 8.310 nan 0.000 0.448 68 S N 1.802 117.493 115.700 -0.015 0.000 2.359 68 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 68 S C 2.275 176.870 174.600 -0.007 0.000 1.035 68 S CA 1.096 59.289 58.200 -0.012 0.000 1.018 68 S CB -0.639 62.550 63.200 -0.019 0.000 0.876 68 S HN 0.621 nan 8.310 nan 0.000 0.448 69 A N 1.616 124.430 122.820 -0.009 0.000 1.865 69 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 69 A C 2.396 179.979 177.584 -0.001 0.000 1.191 69 A CA 1.849 53.882 52.037 -0.006 0.000 0.623 69 A CB -1.554 17.441 19.000 -0.008 0.000 0.826 69 A HN 0.528 nan 8.150 nan 0.000 0.444 70 G N -0.704 108.096 108.800 0.001 0.000 2.422 70 G HA2 0.004 3.963 3.960 -0.001 0.000 0.218 70 G HA3 0.004 3.963 3.960 -0.001 0.000 0.218 70 G C 1.729 176.639 174.900 0.016 0.000 1.146 70 G CA 1.561 46.664 45.100 0.006 0.000 0.769 70 G HN 0.820 nan 8.290 nan 0.000 0.547 71 A N 0.804 123.634 122.820 0.015 0.000 1.877 71 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 71 A C 2.207 179.809 177.584 0.029 0.000 1.186 71 A CA 2.179 54.231 52.037 0.025 0.000 0.620 71 A CB -0.504 18.504 19.000 0.014 0.000 0.822 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 K N -0.235 120.175 120.400 0.017 0.000 2.020 72 K HA -0.159 4.160 4.320 -0.001 0.000 0.212 72 K C 2.276 178.889 176.600 0.021 0.000 1.050 72 K CA 1.827 58.124 56.287 0.016 0.000 0.929 72 K CB -0.271 32.232 32.500 0.006 0.000 0.714 72 K HN 0.406 nan 8.250 nan 0.000 0.443 73 S N -0.006 115.702 115.700 0.012 0.000 2.370 73 S HA -0.137 4.332 4.470 -0.001 0.000 0.226 73 S C 1.862 176.467 174.600 0.008 0.000 1.033 73 S CA 1.825 60.027 58.200 0.002 0.000 1.011 73 S CB -0.403 62.792 63.200 -0.008 0.000 0.852 73 S HN 0.474 nan 8.310 nan 0.000 0.457 74 T N 2.045 116.622 114.554 0.040 0.000 2.674 74 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 74 T C 1.965 176.781 174.700 0.192 0.000 1.039 74 T CA 1.389 63.544 62.100 0.092 0.000 1.150 74 T CB -0.523 68.440 68.868 0.157 0.000 0.864 74 T HN 0.188 nan 8.240 nan 0.000 0.427 75 V N 1.316 121.329 119.914 0.165 0.000 2.231 75 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 75 V C 2.500 178.674 176.094 0.134 0.000 1.054 75 V CA 1.998 64.398 62.300 0.167 0.000 1.015 75 V CB -0.718 31.155 31.823 0.082 0.000 0.638 75 V HN 0.482 nan 8.190 nan 0.000 0.444 76 E N -0.149 120.090 120.200 0.065 0.000 2.086 76 E HA -0.246 4.103 4.350 -0.001 0.000 0.200 76 E C 2.272 178.880 176.600 0.015 0.000 1.012 76 E CA 2.242 58.661 56.400 0.032 0.000 0.812 76 E CB -0.358 29.346 29.700 0.007 0.000 0.743 76 E HN 0.676 nan 8.360 nan 0.000 0.453 77 T N 0.142 114.679 114.554 -0.028 0.000 2.652 77 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 77 T C 1.514 176.140 174.700 -0.123 0.000 1.039 77 T CA 1.476 63.498 62.100 -0.130 0.000 1.153 77 T CB -0.486 68.215 68.868 -0.278 0.000 0.863 77 T HN 0.092 nan 8.240 nan 0.000 0.428 78 F N 0.858 120.802 119.950 -0.010 0.000 2.102 78 F HA 0.052 4.578 4.527 -0.002 0.000 0.298 78 F C 2.318 178.111 175.800 -0.012 0.000 1.105 78 F CA 0.560 58.553 58.000 -0.011 0.000 1.239 78 F CB -0.734 38.260 39.000 -0.010 0.000 0.991 78 F HN 0.089 nan 8.300 nan 0.000 0.474 79 I N -0.043 120.636 120.570 0.181 0.000 2.091 79 I HA -0.378 3.791 4.170 -0.001 0.000 0.239 79 I C 2.558 178.707 176.117 0.052 0.000 1.061 79 I CA 1.971 63.326 61.300 0.092 0.000 1.317 79 I CB -0.734 37.302 38.000 0.061 0.000 1.031 79 I HN 0.195 nan 8.210 nan 0.000 0.401 80 S N 0.120 115.838 115.700 0.030 0.000 2.493 80 S HA -0.174 4.295 4.470 -0.001 0.000 0.243 80 S C 1.905 176.506 174.600 0.002 0.000 0.991 80 S CA 1.208 59.411 58.200 0.006 0.000 0.957 80 S CB -0.794 62.400 63.200 -0.010 0.000 0.756 80 S HN 0.592 nan 8.310 nan 0.000 0.521 81 S N 0.703 116.411 115.700 0.014 0.000 2.555 81 S HA 0.159 4.628 4.470 -0.001 0.000 0.230 81 S C 1.546 176.157 174.600 0.018 0.000 0.978 81 S CA 0.379 58.585 58.200 0.010 0.000 0.934 81 S CB -0.571 62.641 63.200 0.020 0.000 0.766 81 S HN 0.591 nan 8.310 nan 0.000 0.533 82 M N 1.883 121.496 119.600 0.021 0.000 2.492 82 M HA 0.100 4.579 4.480 -0.001 0.000 0.255 82 M C 1.106 177.406 176.300 -0.001 0.000 1.139 82 M CA 0.357 55.665 55.300 0.013 0.000 1.096 82 M CB 0.072 32.683 32.600 0.017 0.000 1.360 82 M HN 0.487 nan 8.290 nan 0.000 0.480 83 T N 0.147 114.698 114.554 -0.004 0.000 2.855 83 T HA 0.367 4.716 4.350 -0.001 0.000 0.314 83 T C 0.508 175.197 174.700 -0.018 0.000 1.077 83 T CA -0.573 61.519 62.100 -0.013 0.000 1.095 83 T CB 0.740 69.600 68.868 -0.014 0.000 0.987 83 T HN 0.302 nan 8.240 nan 0.000 0.546 84 A N 3.390 126.195 122.820 -0.025 0.000 2.583 84 A HA 0.363 4.682 4.320 -0.001 0.000 0.249 84 A C 1.252 178.819 177.584 -0.028 0.000 1.035 84 A CA 0.202 52.221 52.037 -0.031 0.000 0.777 84 A CB -1.269 17.707 19.000 -0.039 0.000 0.942 84 A HN 1.281 nan 8.150 nan 0.000 0.516 85 T N 0.563 115.101 114.554 -0.027 0.000 2.795 85 T HA 0.368 4.717 4.350 -0.001 0.000 0.314 85 T C 1.418 176.101 174.700 -0.028 0.000 1.069 85 T CA -0.039 62.046 62.100 -0.025 0.000 1.071 85 T CB 0.832 69.687 68.868 -0.022 0.000 0.988 85 T HN 1.342 nan 8.240 nan 0.000 0.543 86 A N 1.016 123.821 122.820 -0.025 0.000 2.178 86 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 86 A C 2.026 179.594 177.584 -0.026 0.000 1.157 86 A CA 1.296 53.318 52.037 -0.025 0.000 0.689 86 A CB -0.686 18.301 19.000 -0.022 0.000 0.787 86 A HN 0.979 nan 8.150 nan 0.000 0.465 87 D N -0.352 120.032 120.400 -0.027 0.000 2.327 87 D HA -0.057 4.583 4.640 -0.001 0.000 0.205 87 D C 1.507 177.786 176.300 -0.035 0.000 0.989 87 D CA 1.258 55.241 54.000 -0.028 0.000 0.873 87 D CB -0.601 40.184 40.800 -0.024 0.000 0.955 87 D HN 0.508 nan 8.370 nan 0.000 0.515 88 V N -1.297 118.593 119.914 -0.040 0.000 3.608 88 V HA 0.221 4.340 4.120 -0.001 0.000 0.269 88 V C 1.520 177.576 176.094 -0.063 0.000 1.245 88 V CA -0.044 62.225 62.300 -0.052 0.000 1.138 88 V CB -0.924 30.867 31.823 -0.054 0.000 0.841 88 V HN -0.016 nan 8.190 nan 0.000 0.451 89 L N 2.532 123.723 121.223 -0.054 0.000 2.912 89 L HA 0.482 4.821 4.340 -0.001 0.000 0.246 89 L C 1.152 177.988 176.870 -0.057 0.000 1.371 89 L CA 0.208 55.014 54.840 -0.057 0.000 1.196 89 L CB -0.788 41.245 42.059 -0.044 0.000 1.596 89 L HN 0.371 nan 8.230 nan 0.000 0.429 90 A N 1.003 123.782 122.820 -0.069 0.000 2.409 90 A HA 0.351 4.671 4.320 -0.001 0.000 0.267 90 A C 0.135 177.674 177.584 -0.074 0.000 1.127 90 A CA -0.452 51.547 52.037 -0.063 0.000 0.795 90 A CB 0.308 19.270 19.000 -0.064 0.000 1.061 90 A HN 0.360 nan 8.150 nan 0.000 0.502 91 M N 4.262 123.839 119.600 -0.039 0.000 2.557 91 M HA 0.473 4.952 4.480 -0.001 0.000 0.328 91 M C 0.257 176.568 176.300 0.018 0.000 1.423 91 M CA -0.506 54.787 55.300 -0.011 0.000 1.418 91 M CB -0.628 31.980 32.600 0.012 0.000 1.381 91 M HN 0.730 nan 8.290 nan 0.000 0.467 92 A N 4.337 127.154 122.820 -0.004 0.000 2.363 92 A HA 0.624 4.943 4.320 -0.001 0.000 0.270 92 A C -0.316 177.456 177.584 0.313 0.000 1.121 92 A CA -0.487 51.593 52.037 0.072 0.000 0.800 92 A CB 0.310 19.260 19.000 -0.083 0.000 1.052 92 A HN 0.707 nan 8.150 nan 0.000 0.493 93 K N 1.375 121.914 120.400 0.233 0.000 2.482 93 K HA 0.596 4.915 4.320 -0.001 0.000 0.251 93 K C -1.694 174.984 176.600 0.131 0.000 0.936 93 K CA -0.352 56.046 56.287 0.186 0.000 0.791 93 K CB 1.938 34.490 32.500 0.087 0.000 1.213 93 K HN 0.685 nan 8.250 nan 0.000 0.428 94 V N 2.982 122.939 119.914 0.071 0.000 2.914 94 V HA 0.562 4.681 4.120 -0.001 0.000 0.314 94 V C -1.365 174.697 176.094 -0.053 0.000 1.084 94 V CA -0.509 61.810 62.300 0.032 0.000 0.963 94 V CB 2.078 33.955 31.823 0.091 0.000 1.025 94 V HN 0.899 nan 8.190 nan 0.000 0.432 95 E N 3.517 123.689 120.200 -0.047 0.000 2.171 95 E HA 0.655 5.004 4.350 -0.001 0.000 0.271 95 E C -1.563 174.983 176.600 -0.089 0.000 0.916 95 E CA -0.600 55.752 56.400 -0.079 0.000 0.774 95 E CB 2.344 32.011 29.700 -0.056 0.000 1.128 95 E HN 0.493 nan 8.360 nan 0.000 0.403 96 V N 3.098 122.930 119.914 -0.137 0.000 2.482 96 V HA 0.166 4.285 4.120 -0.001 0.000 0.295 96 V C -0.119 175.868 176.094 -0.179 0.000 1.026 96 V CA -0.980 61.232 62.300 -0.147 0.000 0.856 96 V CB 1.511 33.225 31.823 -0.182 0.000 1.001 96 V HN 0.696 nan 8.190 nan 0.000 0.424 97 N N 4.594 123.213 118.700 -0.135 0.000 2.406 97 N HA 0.157 4.897 4.740 -0.001 0.000 0.269 97 N C 1.021 176.415 175.510 -0.194 0.000 1.210 97 N CA -0.333 52.636 53.050 -0.135 0.000 0.966 97 N CB 0.681 39.121 38.487 -0.078 0.000 1.293 97 N HN 0.705 nan 8.380 nan 0.000 0.491 98 L N 3.279 124.310 121.223 -0.321 0.000 2.127 98 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 98 L C 2.556 179.270 176.870 -0.260 0.000 1.089 98 L CA 1.107 55.609 54.840 -0.564 0.000 0.757 98 L CB -0.445 41.002 42.059 -1.021 0.000 0.899 98 L HN 0.612 nan 8.230 nan 0.000 0.434 99 A N 0.249 123.002 122.820 -0.112 0.000 1.978 99 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 99 A C 2.430 180.023 177.584 0.016 0.000 1.170 99 A CA 1.727 53.760 52.037 -0.006 0.000 0.636 99 A CB -0.570 18.428 19.000 -0.002 0.000 0.810 99 A HN 0.417 nan 8.150 nan 0.000 0.448 100 A N -0.850 121.965 122.820 -0.009 0.000 2.209 100 A HA 0.283 4.602 4.320 -0.001 0.000 0.212 100 A C 0.814 178.427 177.584 0.049 0.000 1.158 100 A CA 0.233 52.279 52.037 0.015 0.000 0.742 100 A CB -0.437 18.562 19.000 -0.001 0.000 0.790 100 A HN 0.462 nan 8.150 nan 0.000 0.472 101 I N 1.300 121.915 120.570 0.075 0.000 2.297 101 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 101 I C -2.330 173.909 176.117 0.203 0.000 1.033 101 I CA -2.194 59.201 61.300 0.157 0.000 1.253 101 I CB 1.271 39.416 38.000 0.242 0.000 1.396 101 I HN -0.005 nan 8.210 nan 0.000 0.476 102 P HA -0.062 nan 4.420 nan 0.000 0.271 102 P C 0.720 178.253 177.300 0.389 0.000 1.233 102 P CA -0.359 62.868 63.100 0.212 0.000 0.795 102 P CB 0.685 32.461 31.700 0.127 0.000 0.936 103 L N 1.679 123.064 121.223 0.270 0.000 2.012 103 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 103 L C 1.591 178.391 176.870 -0.117 0.000 1.073 103 L CA 2.470 57.321 54.840 0.017 0.000 0.748 103 L CB -1.411 40.589 42.059 -0.097 0.000 0.891 103 L HN 0.519 nan 8.230 nan 0.000 0.431 104 G N 0.110 108.894 108.800 -0.027 0.000 4.125 104 G HA2 0.230 4.189 3.960 -0.001 0.000 0.301 104 G HA3 0.230 4.189 3.960 -0.001 0.000 0.301 104 G C -0.148 174.758 174.900 0.010 0.000 1.273 104 G CA -0.401 44.674 45.100 -0.043 0.000 1.095 104 G HN 0.033 nan 8.290 nan 0.000 0.582 105 K N 0.081 120.528 120.400 0.078 0.000 2.395 105 K HA 0.382 4.701 4.320 -0.001 0.000 0.247 105 K C -0.753 175.933 176.600 0.143 0.000 0.973 105 K CA -0.866 55.478 56.287 0.094 0.000 0.828 105 K CB 1.938 34.502 32.500 0.106 0.000 1.272 105 K HN 0.159 nan 8.250 nan 0.000 0.439 106 N N -0.338 118.431 118.700 0.114 0.000 2.405 106 N HA 0.518 5.257 4.740 -0.001 0.000 0.299 106 N C -1.345 174.243 175.510 0.129 0.000 1.075 106 N CA -0.684 52.456 53.050 0.149 0.000 0.884 106 N CB 2.147 40.701 38.487 0.113 0.000 1.194 106 N HN 0.088 nan 8.380 nan 0.000 0.491 107 V N 2.171 122.175 119.914 0.150 0.000 2.876 107 V HA 0.545 4.664 4.120 -0.001 0.000 0.312 107 V C -1.299 174.892 176.094 0.162 0.000 1.085 107 V CA -0.523 61.854 62.300 0.129 0.000 0.945 107 V CB 2.190 34.078 31.823 0.108 0.000 1.017 107 V HN 0.315 nan 8.190 nan 0.000 0.428 108 V N 6.072 126.081 119.914 0.158 0.000 2.409 108 V HA 0.576 4.695 4.120 -0.001 0.000 0.290 108 V C -0.216 175.955 176.094 0.128 0.000 1.017 108 V CA -0.561 61.865 62.300 0.210 0.000 0.841 108 V CB 1.418 33.406 31.823 0.275 0.000 1.003 108 V HN 0.815 nan 8.190 nan 0.000 0.426 109 V N 1.588 121.563 119.914 0.102 0.000 2.881 109 V HA 0.692 4.811 4.120 -0.001 0.000 0.316 109 V C -0.293 175.847 176.094 0.078 0.000 1.070 109 V CA -1.007 61.334 62.300 0.068 0.000 0.976 109 V CB 1.954 33.799 31.823 0.036 0.000 1.038 109 V HN 0.791 nan 8.190 nan 0.000 0.446 110 K N 1.952 122.398 120.400 0.077 0.000 2.183 110 K HA 0.423 4.742 4.320 -0.001 0.000 0.274 110 K C -1.841 174.856 176.600 0.162 0.000 1.009 110 K CA -0.507 55.830 56.287 0.085 0.000 0.888 110 K CB 1.320 33.845 32.500 0.042 0.000 1.078 110 K HN 0.918 nan 8.250 nan 0.000 0.459 111 W N 5.828 127.098 121.300 -0.050 0.000 2.604 111 W HA 0.182 4.841 4.660 -0.001 0.000 0.302 111 W C -1.075 175.414 176.519 -0.050 0.000 1.013 111 W CA -0.211 57.104 57.345 -0.049 0.000 1.338 111 W CB 0.445 29.872 29.460 -0.054 0.000 1.233 111 W HN 0.854 nan 8.180 nan 0.000 0.390 112 Q N 4.247 123.769 119.800 -0.464 0.000 2.493 112 Q HA -0.187 4.152 4.340 -0.001 0.000 0.278 112 Q C 1.315 177.130 176.000 -0.308 0.000 1.216 112 Q CA 1.460 56.954 55.803 -0.514 0.000 0.875 112 Q CB -1.482 26.706 28.738 -0.917 0.000 1.262 112 Q HN 1.356 nan 8.270 nan 0.000 0.468 113 G N -0.740 107.956 108.800 -0.173 0.000 2.284 113 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.261 113 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.261 113 G C 0.110 174.952 174.900 -0.096 0.000 0.997 113 G CA 0.889 45.920 45.100 -0.114 0.000 0.621 113 G HN 0.274 nan 8.290 nan 0.000 0.534 114 K N 2.173 122.506 120.400 -0.113 0.000 2.172 114 K HA 0.527 4.846 4.320 -0.001 0.000 0.276 114 K C -2.205 174.383 176.600 -0.020 0.000 1.013 114 K CA -1.845 54.398 56.287 -0.072 0.000 0.913 114 K CB 1.777 34.241 32.500 -0.059 0.000 1.055 114 K HN 0.128 nan 8.250 nan 0.000 0.461 115 P HA 0.061 nan 4.420 nan 0.000 0.281 115 P C -0.786 176.413 177.300 -0.169 0.000 1.252 115 P CA -0.362 62.678 63.100 -0.099 0.000 0.778 115 P CB 0.981 32.583 31.700 -0.162 0.000 0.895 116 V N 5.607 125.490 119.914 -0.052 0.000 2.357 116 V HA 0.296 4.416 4.120 -0.001 0.000 0.284 116 V C 0.264 176.393 176.094 0.058 0.000 1.018 116 V CA -0.527 61.737 62.300 -0.059 0.000 0.841 116 V CB 0.380 32.196 31.823 -0.012 0.000 0.991 116 V HN 0.448 nan 8.190 nan 0.000 0.437 117 F N 5.376 125.262 119.950 -0.106 0.000 2.427 117 F HA 0.544 5.070 4.527 -0.001 0.000 0.352 117 F C 0.293 176.053 175.800 -0.066 0.000 1.100 117 F CA -0.576 57.357 58.000 -0.112 0.000 1.191 117 F CB 1.102 39.908 39.000 -0.325 0.000 1.128 117 F HN 0.293 nan 8.300 nan 0.000 0.533 118 I N 4.484 125.185 120.570 0.219 0.000 2.497 118 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 118 I C -0.499 175.790 176.117 0.286 0.000 1.060 118 I CA -0.555 60.855 61.300 0.183 0.000 1.071 118 I CB 2.123 40.170 38.000 0.079 0.000 1.216 118 I HN 0.563 nan 8.210 nan 0.000 0.442 119 R N 4.647 125.357 120.500 0.350 0.000 2.589 119 R HA 0.400 4.739 4.340 -0.001 0.000 0.293 119 R C -0.748 175.791 176.300 0.397 0.000 0.963 119 R CA -0.622 55.697 56.100 0.365 0.000 0.905 119 R CB 1.445 31.970 30.300 0.375 0.000 1.144 119 R HN 0.651 nan 8.270 nan 0.000 0.459 120 H N 5.029 124.183 119.070 0.139 0.000 2.741 120 H HA 0.236 4.791 4.556 -0.001 0.000 0.261 120 H C -0.525 174.695 175.328 -0.181 0.000 1.365 120 H CA -0.640 55.255 56.048 -0.254 0.000 1.266 120 H CB 0.328 29.957 29.762 -0.221 0.000 1.485 120 H HN 0.376 nan 8.280 nan 0.000 0.529 121 R N 2.335 122.742 120.500 -0.156 0.000 2.537 121 R HA 0.030 4.369 4.340 -0.001 0.000 0.280 121 R C 0.570 176.711 176.300 -0.264 0.000 1.058 121 R CA 0.012 56.027 56.100 -0.142 0.000 1.057 121 R CB 0.699 30.982 30.300 -0.029 0.000 0.973 121 R HN 0.587 nan 8.270 nan 0.000 0.438 122 T N 0.068 114.507 114.554 -0.191 0.000 2.860 122 T HA 0.113 4.462 4.350 -0.001 0.000 0.299 122 T C -1.312 173.336 174.700 -0.087 0.000 1.045 122 T CA -1.574 60.420 62.100 -0.176 0.000 1.071 122 T CB 1.099 69.897 68.868 -0.116 0.000 0.985 122 T HN 0.382 nan 8.240 nan 0.000 0.537 123 P HA -0.182 nan 4.420 nan 0.000 0.219 123 P C 1.290 178.613 177.300 0.038 0.000 1.146 123 P CA 1.403 64.494 63.100 -0.014 0.000 0.808 123 P CB -0.128 31.572 31.700 0.000 0.000 0.779 124 H N 0.117 119.150 119.070 -0.061 0.000 2.423 124 H HA -0.041 4.514 4.556 -0.001 0.000 0.297 124 H C 1.922 177.231 175.328 -0.031 0.000 1.075 124 H CA 1.113 57.136 56.048 -0.042 0.000 1.342 124 H CB 0.253 29.988 29.762 -0.044 0.000 1.395 124 H HN 0.303 nan 8.280 nan 0.000 0.530 125 E N 0.309 120.551 120.200 0.070 0.000 2.112 125 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 125 E C 2.269 178.885 176.600 0.027 0.000 0.979 125 E CA 0.366 56.788 56.400 0.037 0.000 0.814 125 E CB 0.228 29.938 29.700 0.016 0.000 0.762 125 E HN 0.422 nan 8.360 nan 0.000 0.460 126 I N 1.209 121.783 120.570 0.006 0.000 2.286 126 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 126 I C 2.743 178.863 176.117 0.004 0.000 1.115 126 I CA 1.204 62.508 61.300 0.007 0.000 1.392 126 I CB -0.262 37.728 38.000 -0.016 0.000 1.065 126 I HN 0.164 nan 8.210 nan 0.000 0.418 127 Q N 1.202 120.990 119.800 -0.020 0.000 2.016 127 Q HA -0.255 4.084 4.340 -0.001 0.000 0.200 127 Q C 2.214 178.203 176.000 -0.018 0.000 0.978 127 Q CA 1.577 57.358 55.803 -0.038 0.000 0.833 127 Q CB -0.072 28.607 28.738 -0.098 0.000 0.895 127 Q HN 0.428 nan 8.270 nan 0.000 0.427 128 E N -0.554 119.639 120.200 -0.011 0.000 2.209 128 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 128 E C 1.614 178.243 176.600 0.048 0.000 0.993 128 E CA 0.905 57.316 56.400 0.017 0.000 0.819 128 E CB -0.033 29.686 29.700 0.032 0.000 0.745 128 E HN 0.485 nan 8.360 nan 0.000 0.477 129 A N 1.493 124.344 122.820 0.053 0.000 1.930 129 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 129 A C 1.478 179.099 177.584 0.062 0.000 1.176 129 A CA 1.357 53.439 52.037 0.075 0.000 0.632 129 A CB -0.341 18.710 19.000 0.086 0.000 0.819 129 A HN 0.420 nan 8.150 nan 0.000 0.445 130 N N -1.448 117.277 118.700 0.042 0.000 2.321 130 N HA 0.192 4.931 4.740 -0.001 0.000 0.242 130 N C 0.002 175.527 175.510 0.024 0.000 1.141 130 N CA 0.519 53.590 53.050 0.035 0.000 0.864 130 N CB 0.645 39.149 38.487 0.028 0.000 1.100 130 N HN 0.035 nan 8.380 nan 0.000 0.510 131 S N -0.578 115.137 115.700 0.026 0.000 2.846 131 S HA 0.235 4.705 4.470 -0.001 0.000 0.249 131 S C -0.245 174.372 174.600 0.028 0.000 1.028 131 S CA -0.489 57.721 58.200 0.018 0.000 1.043 131 S CB 0.644 63.846 63.200 0.004 0.000 0.990 131 S HN 0.123 nan 8.310 nan 0.000 0.564 132 V N 2.601 122.540 119.914 0.041 0.000 2.394 132 V HA 0.326 4.445 4.120 -0.001 0.000 0.282 132 V C -0.016 176.103 176.094 0.040 0.000 1.031 132 V CA -0.973 61.357 62.300 0.049 0.000 0.881 132 V CB 1.508 33.372 31.823 0.069 0.000 0.982 132 V HN 0.241 nan 8.190 nan 0.000 0.451 133 D N 3.904 124.326 120.400 0.037 0.000 2.399 133 D HA 0.081 4.720 4.640 -0.001 0.000 0.241 133 D C 1.020 177.338 176.300 0.030 0.000 1.133 133 D CA -0.218 53.800 54.000 0.030 0.000 0.890 133 D CB 1.147 41.963 40.800 0.026 0.000 1.201 133 D HN 0.307 nan 8.370 nan 0.000 0.432 134 M N 1.903 121.517 119.600 0.024 0.000 2.296 134 M HA -0.145 4.334 4.480 -0.001 0.000 0.265 134 M C 2.116 178.428 176.300 0.019 0.000 1.064 134 M CA 0.785 56.099 55.300 0.022 0.000 1.109 134 M CB -1.364 31.247 32.600 0.019 0.000 1.396 134 M HN 0.511 nan 8.290 nan 0.000 0.430 135 S N 0.904 116.616 115.700 0.019 0.000 2.400 135 S HA -0.112 4.358 4.470 -0.001 0.000 0.232 135 S C 2.025 176.636 174.600 0.018 0.000 1.025 135 S CA 1.323 59.533 58.200 0.017 0.000 0.993 135 S CB -0.668 62.542 63.200 0.017 0.000 0.808 135 S HN 0.469 nan 8.310 nan 0.000 0.478 136 A N 1.107 123.942 122.820 0.024 0.000 2.119 136 A HA 0.399 4.719 4.320 -0.001 0.000 0.217 136 A C 0.962 178.550 177.584 0.007 0.000 1.153 136 A CA 0.279 52.333 52.037 0.028 0.000 0.692 136 A CB -0.474 18.557 19.000 0.052 0.000 0.799 136 A HN 0.587 nan 8.150 nan 0.000 0.458 137 L N -0.281 120.945 121.223 0.004 0.000 2.322 137 L HA 0.284 4.623 4.340 -0.001 0.000 0.279 137 L C 1.289 178.154 176.870 -0.008 0.000 1.036 137 L CA -0.675 54.159 54.840 -0.010 0.000 0.807 137 L CB 1.556 43.618 42.059 0.005 0.000 1.226 137 L HN 0.349 nan 8.230 nan 0.000 0.433 138 K N -0.301 120.088 120.400 -0.018 0.000 2.243 138 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 138 K C -0.080 176.522 176.600 0.003 0.000 1.051 138 K CA 0.476 56.757 56.287 -0.010 0.000 0.970 138 K CB 0.219 32.707 32.500 -0.020 0.000 0.755 138 K HN 0.447 nan 8.250 nan 0.000 0.465 139 D N 2.253 122.658 120.400 0.008 0.000 2.432 139 D HA 0.286 4.925 4.640 -0.001 0.000 0.265 139 D C -2.744 173.570 176.300 0.024 0.000 1.160 139 D CA -2.776 51.236 54.000 0.021 0.000 0.911 139 D CB 1.288 42.110 40.800 0.036 0.000 1.052 139 D HN -0.073 nan 8.370 nan 0.000 0.508 140 P HA 0.154 nan 4.420 nan 0.000 0.267 140 P C -0.898 176.419 177.300 0.028 0.000 1.209 140 P CA 0.094 63.208 63.100 0.023 0.000 0.763 140 P CB 0.546 32.257 31.700 0.018 0.000 0.816 141 Q N 0.810 120.631 119.800 0.034 0.000 2.364 141 Q HA 0.233 4.572 4.340 -0.001 0.000 0.257 141 Q C -0.572 175.453 176.000 0.043 0.000 0.956 141 Q CA -0.622 55.203 55.803 0.037 0.000 0.924 141 Q CB 2.048 30.812 28.738 0.042 0.000 1.413 141 Q HN 0.477 nan 8.270 nan 0.000 0.418 142 T N -1.443 113.134 114.554 0.039 0.000 2.918 142 T HA 0.035 4.384 4.350 -0.001 0.000 0.302 142 T C 0.767 175.498 174.700 0.053 0.000 1.045 142 T CA -0.050 62.076 62.100 0.042 0.000 1.114 142 T CB 0.918 69.807 68.868 0.035 0.000 0.965 142 T HN 0.672 nan 8.240 nan 0.000 0.540 143 D N 1.970 122.405 120.400 0.060 0.000 2.221 143 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 143 D C 2.112 178.457 176.300 0.076 0.000 0.982 143 D CA 1.512 55.557 54.000 0.075 0.000 0.857 143 D CB -0.371 40.474 40.800 0.075 0.000 0.934 143 D HN 0.755 nan 8.370 nan 0.000 0.475 144 A N 0.173 123.030 122.820 0.061 0.000 1.929 144 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 144 A C 1.820 179.438 177.584 0.056 0.000 1.176 144 A CA 1.382 53.455 52.037 0.060 0.000 0.628 144 A CB -0.291 18.736 19.000 0.046 0.000 0.816 144 A HN 0.172 nan 8.150 nan 0.000 0.444 145 D N -0.612 119.816 120.400 0.046 0.000 2.350 145 D HA -0.056 4.583 4.640 -0.001 0.000 0.216 145 D C 2.017 178.341 176.300 0.039 0.000 0.968 145 D CA 0.726 54.746 54.000 0.034 0.000 0.894 145 D CB -0.084 40.733 40.800 0.028 0.000 0.909 145 D HN 0.510 nan 8.370 nan 0.000 0.520 146 R N 0.028 120.566 120.500 0.062 0.000 2.103 146 R HA 0.108 4.447 4.340 -0.001 0.000 0.212 146 R C 0.987 177.361 176.300 0.123 0.000 1.107 146 R CA 0.301 56.449 56.100 0.079 0.000 1.025 146 R CB 0.452 30.806 30.300 0.090 0.000 0.929 146 R HN 0.057 nan 8.270 nan 0.000 0.456 147 V N -0.984 119.019 119.914 0.148 0.000 2.850 147 V HA 0.365 4.484 4.120 -0.001 0.000 0.315 147 V C 0.359 176.584 176.094 0.217 0.000 1.064 147 V CA -0.859 61.576 62.300 0.226 0.000 0.979 147 V CB 2.304 34.259 31.823 0.220 0.000 1.039 147 V HN 0.035 nan 8.190 nan 0.000 0.452 148 K N 0.239 120.838 120.400 0.332 0.000 2.244 148 K HA 0.216 4.535 4.320 -0.001 0.000 0.200 148 K C -0.139 176.613 176.600 0.252 0.000 1.052 148 K CA 0.585 57.054 56.287 0.304 0.000 0.980 148 K CB 0.300 33.072 32.500 0.454 0.000 0.838 148 K HN 0.845 nan 8.250 nan 0.000 0.481 149 D N 0.515 121.094 120.400 0.299 0.000 2.505 149 D HA 0.119 4.758 4.640 -0.001 0.000 0.250 149 D C -2.080 174.317 176.300 0.162 0.000 1.164 149 D CA -2.452 51.637 54.000 0.147 0.000 0.870 149 D CB 1.781 42.594 40.800 0.022 0.000 1.160 149 D HN -0.170 nan 8.370 nan 0.000 0.549 150 P HA -0.192 nan 4.420 nan 0.000 0.224 150 P C 1.033 178.331 177.300 -0.005 0.000 1.142 150 P CA 0.906 64.039 63.100 0.055 0.000 0.778 150 P CB 0.572 32.287 31.700 0.025 0.000 0.764 151 Q N -1.065 118.684 119.800 -0.085 0.000 2.163 151 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 151 Q C 0.142 175.932 176.000 -0.349 0.000 0.954 151 Q CA 0.640 56.261 55.803 -0.304 0.000 0.851 151 Q CB 0.027 28.475 28.738 -0.484 0.000 0.928 151 Q HN 0.251 nan 8.270 nan 0.000 0.459 152 W N 1.585 122.986 121.300 0.169 0.000 2.278 152 W HA 0.360 5.019 4.660 -0.001 0.000 0.317 152 W C -1.047 175.561 176.519 0.149 0.000 1.030 152 W CA -1.048 56.402 57.345 0.175 0.000 1.334 152 W CB 0.824 30.417 29.460 0.221 0.000 1.215 152 W HN 0.059 nan 8.180 nan 0.000 0.405 153 L N 6.362 127.797 121.223 0.354 0.000 2.255 153 L HA 0.566 4.905 4.340 -0.001 0.000 0.289 153 L C -0.749 176.231 176.870 0.184 0.000 1.046 153 L CA -0.371 54.622 54.840 0.255 0.000 0.816 153 L CB -0.078 42.130 42.059 0.249 0.000 1.197 153 L HN 0.313 nan 8.230 nan 0.000 0.427 154 I N 7.350 127.980 120.570 0.100 0.000 2.418 154 I HA 0.534 4.703 4.170 -0.001 0.000 0.287 154 I C -0.101 176.056 176.117 0.068 0.000 1.008 154 I CA -0.426 60.856 61.300 -0.031 0.000 1.104 154 I CB 1.418 39.140 38.000 -0.463 0.000 1.264 154 I HN 0.722 nan 8.210 nan 0.000 0.438 155 M N 4.932 124.529 119.600 -0.004 0.000 2.773 155 M HA 0.553 5.032 4.480 -0.001 0.000 0.270 155 M C -1.944 174.261 176.300 -0.158 0.000 1.238 155 M CA -0.987 54.281 55.300 -0.053 0.000 0.832 155 M CB 2.376 34.926 32.600 -0.084 0.000 1.672 155 M HN 0.238 nan 8.290 nan 0.000 0.480 156 L N 1.725 122.838 121.223 -0.183 0.000 2.313 156 L HA 0.397 4.736 4.340 -0.001 0.000 0.282 156 L C 1.110 177.682 176.870 -0.496 0.000 1.092 156 L CA -0.241 54.448 54.840 -0.253 0.000 0.831 156 L CB 1.241 43.230 42.059 -0.116 0.000 1.159 156 L HN 1.094 nan 8.230 nan 0.000 0.442 157 G N 5.583 113.881 108.800 -0.836 0.000 3.375 157 G HA2 0.155 4.114 3.960 -0.001 0.000 0.247 157 G HA3 0.155 4.114 3.960 -0.001 0.000 0.247 157 G C 0.336 174.867 174.900 -0.615 0.000 1.343 157 G CA -0.213 44.097 45.100 -1.317 0.000 1.368 157 G HN 0.339 nan 8.290 nan 0.000 0.549 158 I N 0.922 121.263 120.570 -0.382 0.000 2.328 158 I HA 0.164 4.334 4.170 -0.001 0.000 0.287 158 I C 0.582 176.607 176.117 -0.153 0.000 1.012 158 I CA -1.546 59.630 61.300 -0.207 0.000 1.195 158 I CB 0.781 38.699 38.000 -0.138 0.000 1.350 158 I HN -0.042 nan 8.210 nan 0.000 0.464 159 C N 6.544 125.800 119.300 -0.073 0.000 2.590 159 C HA 0.020 4.479 4.460 -0.001 0.000 0.411 159 C C 2.128 177.171 174.990 0.088 0.000 1.420 159 C CA 0.367 59.417 59.018 0.053 0.000 1.643 159 C CB -0.435 27.397 27.740 0.153 0.000 2.528 159 C HN 0.971 nan 8.230 nan 0.000 0.606 160 T N 2.128 116.770 114.554 0.146 0.000 3.155 160 T HA -0.117 4.232 4.350 -0.001 0.000 0.264 160 T C 1.429 176.207 174.700 0.130 0.000 1.160 160 T CA 1.612 63.779 62.100 0.111 0.000 1.075 160 T CB -0.561 68.379 68.868 0.119 0.000 0.921 160 T HN 0.948 nan 8.240 nan 0.000 0.533 161 H N 0.867 119.970 119.070 0.054 0.000 2.268 161 H HA 0.258 4.813 4.556 -0.001 0.000 0.313 161 H C 1.225 176.534 175.328 -0.032 0.000 1.056 161 H CA 0.979 57.027 56.048 -0.001 0.000 1.369 161 H CB 0.056 29.811 29.762 -0.012 0.000 1.422 161 H HN 0.353 nan 8.280 nan 0.000 0.520 162 L N -0.452 120.656 121.223 -0.192 0.000 3.135 162 L HA 0.261 4.600 4.340 -0.001 0.000 0.279 162 L C 0.892 177.732 176.870 -0.050 0.000 1.200 162 L CA 0.493 55.200 54.840 -0.221 0.000 1.016 162 L CB 1.704 43.575 42.059 -0.313 0.000 1.391 162 L HN 0.717 nan 8.230 nan 0.000 0.588 163 G N -0.064 108.736 108.800 -0.001 0.000 2.131 163 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.223 163 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.223 163 G C 0.239 175.142 174.900 0.006 0.000 0.990 163 G CA -0.077 45.020 45.100 -0.006 0.000 0.671 163 G HN 0.298 nan 8.290 nan 0.000 0.521 164 c N -0.108 118.519 118.600 0.046 0.000 2.580 164 c HA 0.583 5.152 4.570 -0.001 0.000 0.371 164 c C 1.310 175.414 174.090 0.022 0.000 1.308 164 c CA -0.576 55.776 56.329 0.039 0.000 2.428 164 c CB 1.291 43.836 42.510 0.059 0.000 2.529 164 c HN 0.414 nan 8.230 nan 0.000 0.657 165 V N 4.063 123.997 119.914 0.033 0.000 2.385 165 V HA 0.213 4.332 4.120 -0.001 0.000 0.269 165 V C -1.960 174.232 176.094 0.163 0.000 1.043 165 V CA -0.915 61.419 62.300 0.056 0.000 0.906 165 V CB 0.628 32.499 31.823 0.080 0.000 0.995 165 V HN 0.786 nan 8.190 nan 0.000 0.467 166 P HA 0.203 nan 4.420 nan 0.000 0.269 166 P C -0.288 177.277 177.300 0.441 0.000 1.209 166 P CA -0.029 63.253 63.100 0.303 0.000 0.776 166 P CB 0.514 32.409 31.700 0.326 0.000 0.876 167 I N 1.636 122.420 120.570 0.357 0.000 2.395 167 I HA 0.275 4.444 4.170 -0.001 0.000 0.289 167 I C 1.370 177.646 176.117 0.265 0.000 1.023 167 I CA -0.339 61.143 61.300 0.304 0.000 1.350 167 I CB 0.831 38.975 38.000 0.239 0.000 1.409 167 I HN 0.361 nan 8.210 nan 0.000 0.507 168 G N 3.269 112.138 108.800 0.115 0.000 2.569 168 G HA2 0.154 4.113 3.960 -0.001 0.000 0.249 168 G HA3 0.154 4.113 3.960 -0.001 0.000 0.249 168 G C 0.070 174.775 174.900 -0.325 0.000 1.216 168 G CA -0.291 44.628 45.100 -0.302 0.000 0.845 168 G HN 0.835 nan 8.290 nan 0.000 0.568 169 E N -1.682 118.193 120.200 -0.542 0.000 2.199 169 E HA -0.099 4.250 4.350 -0.001 0.000 0.208 169 E C 0.303 176.792 176.600 -0.185 0.000 1.310 169 E CA 0.420 56.623 56.400 -0.328 0.000 0.709 169 E CB -1.297 28.276 29.700 -0.211 0.000 1.127 169 E HN 0.954 nan 8.360 nan 0.000 0.354 170 A N -0.001 122.725 122.820 -0.157 0.000 2.599 170 A HA 0.900 5.219 4.320 -0.001 0.000 0.290 170 A C 0.214 177.814 177.584 0.026 0.000 1.101 170 A CA 0.015 52.023 52.037 -0.048 0.000 0.674 170 A CB 1.673 20.689 19.000 0.026 0.000 1.277 170 A HN 0.971 nan 8.150 nan 0.000 0.419 171 G N -0.023 108.755 108.800 -0.037 0.000 2.663 171 G HA2 0.113 4.072 3.960 -0.001 0.000 0.686 171 G HA3 0.113 4.072 3.960 -0.001 0.000 0.686 171 G C -0.453 174.576 174.900 0.214 0.000 1.246 171 G CA 0.071 45.217 45.100 0.077 0.000 0.795 171 G HN 0.813 nan 8.290 nan 0.000 0.627 172 D N -0.190 120.498 120.400 0.480 0.000 2.358 172 D HA 0.145 4.784 4.640 -0.001 0.000 0.241 172 D C 1.066 177.212 176.300 -0.257 0.000 1.094 172 D CA 0.917 54.938 54.000 0.034 0.000 0.907 172 D CB -0.131 40.550 40.800 -0.198 0.000 0.893 172 D HN 0.316 nan 8.370 nan 0.000 0.528 173 F N -0.882 119.148 119.950 0.133 0.000 2.817 173 F HA 0.275 4.801 4.527 -0.001 0.000 0.319 173 F C 1.404 177.240 175.800 0.060 0.000 1.136 173 F CA -0.516 57.539 58.000 0.092 0.000 1.177 173 F CB 0.661 39.739 39.000 0.130 0.000 1.088 173 F HN -0.097 nan 8.300 nan 0.000 0.520 174 G N 1.036 109.914 108.800 0.130 0.000 2.295 174 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.287 174 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.287 174 G C 0.574 175.450 174.900 -0.040 0.000 1.055 174 G CA 0.316 45.427 45.100 0.019 0.000 0.922 174 G HN 0.840 nan 8.290 nan 0.000 0.503 175 G N -1.463 107.311 108.800 -0.043 0.000 3.495 175 G HA2 0.573 4.532 3.960 -0.001 0.000 0.178 175 G HA3 0.573 4.532 3.960 -0.001 0.000 0.178 175 G C -0.445 174.201 174.900 -0.423 0.000 1.262 175 G CA -0.271 44.692 45.100 -0.229 0.000 1.096 175 G HN 0.350 nan 8.290 nan 0.000 0.727 176 W N -0.253 121.199 121.300 0.253 0.000 2.706 176 W HA 0.711 5.370 4.660 -0.001 0.000 0.346 176 W C -1.464 175.289 176.519 0.391 0.000 1.071 176 W CA -0.654 56.845 57.345 0.257 0.000 1.206 176 W CB 2.069 31.647 29.460 0.195 0.000 1.413 176 W HN 0.256 nan 8.180 nan 0.000 0.542 177 F N 2.073 122.220 119.950 0.327 0.000 2.556 177 F HA 0.472 4.998 4.527 -0.001 0.000 0.314 177 F C -0.966 174.950 175.800 0.193 0.000 1.106 177 F CA -1.258 56.825 58.000 0.137 0.000 0.911 177 F CB 1.101 40.063 39.000 -0.063 0.000 1.190 177 F HN 0.188 nan 8.300 nan 0.000 0.448 178 C N 9.799 128.596 119.300 -0.837 0.000 2.223 178 C HA 0.439 4.898 4.460 -0.001 0.000 0.324 178 C C -1.092 173.293 174.990 -1.009 0.000 1.196 178 C CA -1.853 56.819 59.018 -0.577 0.000 1.628 178 C CB 0.141 27.815 27.740 -0.110 0.000 2.229 178 C HN 0.735 nan 8.230 nan 0.000 0.486 179 P HA -0.047 nan 4.420 nan 0.000 0.225 179 P C 1.502 178.703 177.300 -0.166 0.000 1.148 179 P CA 1.176 64.129 63.100 -0.244 0.000 0.779 179 P CB -0.016 31.699 31.700 0.025 0.000 0.780 180 c N -0.760 117.729 118.600 -0.185 0.000 2.436 180 c HA -0.095 4.475 4.570 -0.001 0.000 0.277 180 c C 2.049 175.788 174.090 -0.585 0.000 1.241 180 c CA 1.324 57.485 56.329 -0.280 0.000 1.721 180 c CB -1.963 40.504 42.510 -0.071 0.000 2.043 180 c HN 0.399 nan 8.230 nan 0.000 0.472 181 H N -2.043 117.021 119.070 -0.010 0.000 3.367 181 H HA 0.351 4.906 4.556 -0.001 0.000 0.257 181 H C 1.057 176.376 175.328 -0.016 0.000 1.201 181 H CA 0.660 56.711 56.048 0.005 0.000 1.102 181 H CB 0.046 29.813 29.762 0.008 0.000 1.656 181 H HN 0.404 nan 8.280 nan 0.000 0.662 182 G N 1.014 109.811 108.800 -0.005 0.000 2.255 182 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.239 182 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.239 182 G C -0.313 174.671 174.900 0.139 0.000 1.083 182 G CA 0.085 45.259 45.100 0.122 0.000 0.826 182 G HN 0.265 nan 8.290 nan 0.000 0.493 183 S N 0.032 115.672 115.700 -0.100 0.000 2.480 183 S HA 0.624 5.093 4.470 -0.001 0.000 0.286 183 S C -0.178 174.366 174.600 -0.093 0.000 1.180 183 S CA -0.452 57.704 58.200 -0.074 0.000 1.075 183 S CB 0.836 63.949 63.200 -0.146 0.000 0.996 183 S HN 0.472 nan 8.310 nan 0.000 0.487 184 H N 1.453 120.445 119.070 -0.130 0.000 2.459 184 H HA 0.510 5.065 4.556 -0.001 0.000 0.332 184 H C -1.156 173.992 175.328 -0.301 0.000 1.094 184 H CA -0.208 55.870 56.048 0.050 0.000 1.224 184 H CB 0.564 30.476 29.762 0.250 0.000 1.449 184 H HN 0.527 nan 8.280 nan 0.000 0.484 185 Y N 1.018 121.490 120.300 0.288 0.000 2.485 185 Y HA 0.228 4.777 4.550 -0.001 0.000 0.345 185 Y C 0.169 176.249 175.900 0.301 0.000 0.998 185 Y CA -1.149 57.093 58.100 0.236 0.000 1.059 185 Y CB 1.321 39.977 38.460 0.327 0.000 1.234 185 Y HN 0.688 nan 8.280 nan 0.000 0.461 186 D N 0.624 121.251 120.400 0.378 0.000 2.507 186 D HA 0.133 4.772 4.640 -0.001 0.000 0.280 186 D C 0.686 177.223 176.300 0.394 0.000 1.219 186 D CA -0.428 53.778 54.000 0.344 0.000 1.085 186 D CB 0.444 41.394 40.800 0.250 0.000 1.134 186 D HN 0.345 nan 8.370 nan 0.000 0.583 187 I N -1.744 118.990 120.570 0.273 0.000 3.334 187 I HA 0.041 4.210 4.170 -0.001 0.000 0.282 187 I C 1.696 178.014 176.117 0.334 0.000 1.313 187 I CA 0.545 62.011 61.300 0.276 0.000 1.396 187 I CB -1.219 36.864 38.000 0.138 0.000 1.054 187 I HN 0.276 nan 8.210 nan 0.000 0.495 188 S N 0.673 116.555 115.700 0.304 0.000 2.523 188 S HA 0.420 4.889 4.470 -0.001 0.000 0.217 188 S C 1.414 176.156 174.600 0.237 0.000 0.996 188 S CA 0.312 58.653 58.200 0.235 0.000 0.921 188 S CB -0.372 62.930 63.200 0.169 0.000 0.829 188 S HN 0.715 nan 8.310 nan 0.000 0.495 189 G N 2.306 111.307 108.800 0.335 0.000 2.289 189 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.280 189 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.280 189 G C -0.301 174.752 174.900 0.255 0.000 1.089 189 G CA -0.142 45.104 45.100 0.243 0.000 0.939 189 G HN 0.511 nan 8.290 nan 0.000 0.499 190 R N -0.774 119.914 120.500 0.314 0.000 2.562 190 R HA 0.568 4.907 4.340 -0.001 0.000 0.298 190 R C 0.103 176.538 176.300 0.224 0.000 0.961 190 R CA -1.188 55.056 56.100 0.240 0.000 0.881 190 R CB 1.808 32.183 30.300 0.125 0.000 1.159 190 R HN 0.275 nan 8.270 nan 0.000 0.450 191 I N 2.650 123.310 120.570 0.150 0.000 2.618 191 I HA -0.032 4.137 4.170 -0.001 0.000 0.284 191 I C 0.718 176.692 176.117 -0.237 0.000 1.146 191 I CA 0.635 61.828 61.300 -0.178 0.000 1.425 191 I CB 0.362 38.286 38.000 -0.126 0.000 1.383 191 I HN 0.603 nan 8.210 nan 0.000 0.562 192 R N 5.257 125.503 120.500 -0.424 0.000 2.444 192 R HA 0.272 4.611 4.340 -0.001 0.000 0.201 192 R C -0.086 175.960 176.300 -0.422 0.000 0.861 192 R CA -0.123 55.633 56.100 -0.572 0.000 1.034 192 R CB 0.094 29.567 30.300 -1.379 0.000 1.347 192 R HN 0.579 nan 8.270 nan 0.000 0.659 193 K N -0.008 120.199 120.400 -0.321 0.000 2.525 193 K HA 0.476 4.795 4.320 -0.001 0.000 0.254 193 K C -1.050 175.539 176.600 -0.017 0.000 0.934 193 K CA 0.045 56.265 56.287 -0.111 0.000 0.802 193 K CB 2.167 34.633 32.500 -0.057 0.000 1.295 193 K HN 0.222 nan 8.250 nan 0.000 0.433 194 G N 3.075 111.865 108.800 -0.018 0.000 2.355 194 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.619 194 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.619 194 G C -2.442 172.396 174.900 -0.103 0.000 1.337 194 G CA -0.550 44.539 45.100 -0.019 0.000 0.993 194 G HN 0.412 nan 8.290 nan 0.000 0.599 195 P HA 0.205 nan 4.420 nan 0.000 0.223 195 P C 1.155 178.351 177.300 -0.174 0.000 1.151 195 P CA 1.404 64.329 63.100 -0.292 0.000 0.787 195 P CB -0.022 31.250 31.700 -0.713 0.000 0.788 196 A N 2.570 125.324 122.820 -0.109 0.000 2.567 196 A HA 0.130 4.449 4.320 -0.001 0.000 0.240 196 A C -0.949 176.659 177.584 0.040 0.000 1.053 196 A CA -0.580 51.494 52.037 0.061 0.000 0.755 196 A CB -0.339 18.723 19.000 0.103 0.000 0.978 196 A HN 0.160 nan 8.150 nan 0.000 0.507 197 P HA 0.170 nan 4.420 nan 0.000 0.245 197 P C -0.152 177.180 177.300 0.053 0.000 1.199 197 P CA 0.601 63.730 63.100 0.050 0.000 0.807 197 P CB 0.185 31.917 31.700 0.053 0.000 1.002 198 L N -0.652 120.623 121.223 0.087 0.000 2.376 198 L HA 0.460 4.799 4.340 -0.001 0.000 0.258 198 L C 0.062 177.025 176.870 0.155 0.000 1.013 198 L CA -1.338 53.556 54.840 0.090 0.000 0.822 198 L CB 1.140 43.238 42.059 0.065 0.000 1.388 198 L HN -0.293 nan 8.230 nan 0.000 0.413 199 N N 1.030 119.810 118.700 0.133 0.000 2.381 199 N HA 0.242 4.982 4.740 -0.001 0.000 0.241 199 N C -0.397 175.178 175.510 0.108 0.000 1.279 199 N CA -0.232 52.924 53.050 0.177 0.000 0.896 199 N CB 0.524 39.079 38.487 0.114 0.000 1.118 199 N HN 0.427 nan 8.380 nan 0.000 0.438 200 L N 0.837 122.076 121.223 0.026 0.000 2.540 200 L HA -0.031 4.308 4.340 -0.001 0.000 0.276 200 L C 1.317 178.144 176.870 -0.071 0.000 1.212 200 L CA 0.348 55.105 54.840 -0.139 0.000 0.893 200 L CB -0.031 41.830 42.059 -0.330 0.000 1.138 200 L HN 0.493 nan 8.230 nan 0.000 0.491 201 E N 3.456 123.614 120.200 -0.070 0.000 2.415 201 E HA 0.185 4.534 4.350 -0.001 0.000 0.262 201 E C -0.756 175.817 176.600 -0.045 0.000 1.038 201 E CA -0.291 56.085 56.400 -0.040 0.000 0.921 201 E CB 0.734 30.417 29.700 -0.029 0.000 0.950 201 E HN 0.393 nan 8.360 nan 0.000 0.438 202 I N 6.509 127.064 120.570 -0.024 0.000 2.355 202 I HA 0.273 4.442 4.170 -0.001 0.000 0.288 202 I C -1.800 174.287 176.117 -0.050 0.000 0.999 202 I CA -2.084 59.208 61.300 -0.014 0.000 1.163 202 I CB 1.319 39.322 38.000 0.006 0.000 1.316 202 I HN 0.485 nan 8.210 nan 0.000 0.454 203 P HA 0.227 nan 4.420 nan 0.000 0.272 203 P C -0.613 176.550 177.300 -0.228 0.000 1.240 203 P CA -0.429 62.571 63.100 -0.167 0.000 0.791 203 P CB 1.008 32.514 31.700 -0.324 0.000 0.978 204 A N 1.847 124.496 122.820 -0.285 0.000 2.354 204 A HA 0.603 4.922 4.320 -0.001 0.000 0.269 204 A C -0.426 176.974 177.584 -0.306 0.000 1.109 204 A CA -0.162 51.675 52.037 -0.334 0.000 0.800 204 A CB -0.300 18.571 19.000 -0.215 0.000 1.045 204 A HN 0.688 nan 8.150 nan 0.000 0.489 205 Y N -1.577 118.567 120.300 -0.261 0.000 2.764 205 Y HA 0.838 5.387 4.550 -0.001 0.000 0.331 205 Y C -0.663 175.061 175.900 -0.294 0.000 1.280 205 Y CA -1.115 56.789 58.100 -0.326 0.000 1.065 205 Y CB 0.998 39.207 38.460 -0.418 0.000 1.319 205 Y HN 0.608 nan 8.280 nan 0.000 0.453 206 E N 0.030 120.190 120.200 -0.066 0.000 2.407 206 E HA 0.486 4.835 4.350 -0.001 0.000 0.279 206 E C -2.054 174.384 176.600 -0.269 0.000 1.012 206 E CA -0.790 55.547 56.400 -0.106 0.000 0.800 206 E CB 2.541 32.216 29.700 -0.042 0.000 1.276 206 E HN 0.467 nan 8.360 nan 0.000 0.452 207 F N 0.708 120.684 119.950 0.043 0.000 2.450 207 F HA 0.438 4.964 4.527 -0.001 0.000 0.328 207 F C 0.444 176.231 175.800 -0.021 0.000 1.068 207 F CA -0.270 57.723 58.000 -0.013 0.000 1.007 207 F CB 1.120 40.124 39.000 0.007 0.000 1.251 207 F HN 0.197 nan 8.300 nan 0.000 0.492 208 D N 0.640 121.152 120.400 0.187 0.000 3.036 208 D HA 0.275 4.914 4.640 -0.001 0.000 0.244 208 D C 0.491 176.829 176.300 0.064 0.000 1.337 208 D CA 0.792 54.844 54.000 0.087 0.000 0.829 208 D CB 0.548 41.366 40.800 0.031 0.000 1.478 208 D HN 0.727 nan 8.370 nan 0.000 0.570 209 G N 2.632 111.476 108.800 0.072 0.000 2.846 209 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.317 209 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.317 209 G C 0.746 175.664 174.900 0.031 0.000 1.210 209 G CA 0.705 45.829 45.100 0.040 0.000 0.972 209 G HN 0.429 nan 8.290 nan 0.000 0.567 210 D N 2.322 122.727 120.400 0.007 0.000 2.349 210 D HA 0.197 4.836 4.640 -0.001 0.000 0.215 210 D C 1.064 177.317 176.300 -0.078 0.000 1.016 210 D CA 1.317 55.303 54.000 -0.023 0.000 0.870 210 D CB 0.220 41.011 40.800 -0.017 0.000 0.917 210 D HN 0.702 nan 8.370 nan 0.000 0.524 211 K N 0.091 120.455 120.400 -0.059 0.000 2.422 211 K HA 0.537 4.857 4.320 -0.001 0.000 0.251 211 K C -0.815 175.717 176.600 -0.114 0.000 0.933 211 K CA -0.900 55.319 56.287 -0.112 0.000 0.798 211 K CB 2.599 35.045 32.500 -0.091 0.000 1.238 211 K HN -0.151 nan 8.250 nan 0.000 0.428 212 V N 2.802 122.574 119.914 -0.237 0.000 2.966 212 V HA 0.576 4.695 4.120 -0.001 0.000 0.317 212 V C -0.598 175.328 176.094 -0.280 0.000 1.070 212 V CA -1.160 60.920 62.300 -0.366 0.000 1.008 212 V CB 1.317 32.749 31.823 -0.651 0.000 1.070 212 V HN 0.855 nan 8.190 nan 0.000 0.457 213 I N 5.450 125.856 120.570 -0.274 0.000 2.563 213 I HA 0.443 4.612 4.170 -0.001 0.000 0.276 213 I C -0.918 175.075 176.117 -0.208 0.000 1.074 213 I CA -0.512 60.674 61.300 -0.191 0.000 1.124 213 I CB 1.294 39.223 38.000 -0.119 0.000 1.225 213 I HN 0.448 nan 8.210 nan 0.000 0.482 214 V N 7.096 126.844 119.914 -0.276 0.000 2.614 214 V HA 0.837 4.956 4.120 -0.001 0.000 0.291 214 V C 0.880 176.663 176.094 -0.518 0.000 1.049 214 V CA 0.701 62.749 62.300 -0.420 0.000 1.038 214 V CB 0.376 31.859 31.823 -0.565 0.000 0.980 214 V HN 0.985 nan 8.190 nan 0.000 0.481 215 G N 0.000 108.456 108.800 -0.573 0.000 5.446 215 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 215 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 215 G CA 0.000 44.938 45.100 -0.271 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925