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 3cxh_1_E 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 0.000 176.615 176.600 0.026 0.000 0.988 31 K CA 0.000 56.297 56.287 0.017 0.000 0.838 31 K CB 0.000 32.506 32.500 0.010 0.000 1.064 32 S N 1.129 116.859 115.700 0.050 0.000 2.549 32 S HA 0.013 4.484 4.470 0.001 0.000 0.283 32 S C 1.424 176.053 174.600 0.047 0.000 1.320 32 S CA 0.518 58.768 58.200 0.082 0.000 1.058 32 S CB 0.633 63.926 63.200 0.155 0.000 0.882 32 S HN 0.610 nan 8.310 nan 0.000 0.498 33 T N 3.049 117.583 114.554 -0.032 0.000 3.007 33 T HA -0.079 4.272 4.350 0.001 0.000 0.270 33 T C 1.191 175.813 174.700 -0.130 0.000 1.107 33 T CA 0.993 63.024 62.100 -0.116 0.000 1.118 33 T CB -0.503 68.240 68.868 -0.210 0.000 0.889 33 T HN 0.737 nan 8.240 nan 0.000 0.506 34 Y N 1.641 121.952 120.300 0.017 0.000 2.509 34 Y HA 0.232 4.782 4.550 0.001 0.000 0.293 34 Y C 1.577 177.491 175.900 0.023 0.000 1.133 34 Y CA 0.032 58.143 58.100 0.019 0.000 1.283 34 Y CB -0.104 38.364 38.460 0.014 0.000 1.001 34 Y HN 0.077 nan 8.280 nan 0.000 0.555 35 R N 1.062 121.652 120.500 0.151 0.000 2.391 35 R HA 0.191 4.531 4.340 0.001 0.000 0.310 35 R C -0.213 176.133 176.300 0.077 0.000 1.174 35 R CA -0.148 56.013 56.100 0.101 0.000 1.118 35 R CB 0.137 30.482 30.300 0.075 0.000 1.134 35 R HN 0.002 nan 8.270 nan 0.000 0.524 36 T N 5.435 120.045 114.554 0.094 0.000 2.934 36 T HA 0.065 4.416 4.350 0.001 0.000 0.306 36 T C -1.294 173.463 174.700 0.095 0.000 1.042 36 T CA -0.716 61.455 62.100 0.118 0.000 1.145 36 T CB 0.372 69.335 68.868 0.160 0.000 0.982 36 T HN 0.390 nan 8.240 nan 0.000 0.544 37 P HA 0.060 nan 4.420 nan 0.000 0.273 37 P C -0.103 177.132 177.300 -0.109 0.000 1.250 37 P CA -0.648 62.410 63.100 -0.070 0.000 0.793 37 P CB 0.539 32.137 31.700 -0.169 0.000 1.011 38 N N 0.535 119.140 118.700 -0.157 0.000 2.452 38 N HA 0.023 4.763 4.740 0.001 0.000 0.266 38 N C -0.506 174.857 175.510 -0.246 0.000 1.209 38 N CA -0.100 52.882 53.050 -0.113 0.000 0.929 38 N CB -0.043 38.398 38.487 -0.077 0.000 1.063 38 N HN 0.281 nan 8.380 nan 0.000 0.472 39 F N 1.511 121.460 119.950 -0.002 0.000 2.683 39 F HA 0.210 4.738 4.527 0.001 0.000 0.306 39 F C 1.260 177.057 175.800 -0.006 0.000 1.102 39 F CA -0.605 57.392 58.000 -0.004 0.000 1.244 39 F CB 0.629 39.627 39.000 -0.003 0.000 1.029 39 F HN 0.442 nan 8.300 nan 0.000 0.545 40 D N 0.801 121.278 120.400 0.129 0.000 2.182 40 D HA -0.194 4.447 4.640 0.001 0.000 0.201 40 D C 1.858 178.191 176.300 0.056 0.000 0.986 40 D CA 1.579 55.626 54.000 0.078 0.000 0.847 40 D CB -0.271 40.555 40.800 0.043 0.000 0.942 40 D HN 0.446 nan 8.370 nan 0.000 0.467 41 D N 0.338 120.765 120.400 0.045 0.000 2.350 41 D HA -0.100 4.541 4.640 0.001 0.000 0.216 41 D C 1.538 177.861 176.300 0.039 0.000 0.968 41 D CA 0.555 54.572 54.000 0.028 0.000 0.894 41 D CB 0.132 40.937 40.800 0.008 0.000 0.909 41 D HN 0.201 nan 8.370 nan 0.000 0.520 42 V N -0.283 119.674 119.914 0.072 0.000 3.497 42 V HA 0.157 4.278 4.120 0.001 0.000 0.272 42 V C 1.100 177.220 176.094 0.044 0.000 1.474 42 V CA -0.337 62.001 62.300 0.062 0.000 1.025 42 V CB 0.451 32.333 31.823 0.099 0.000 0.820 42 V HN 0.040 nan 8.190 nan 0.000 0.437 43 L N 3.348 124.606 121.223 0.058 0.000 2.360 43 L HA 0.269 4.609 4.340 0.001 0.000 0.276 43 L C 0.645 177.520 176.870 0.008 0.000 1.121 43 L CA 0.095 54.952 54.840 0.027 0.000 0.845 43 L CB 0.681 42.764 42.059 0.042 0.000 1.143 43 L HN 0.365 nan 8.230 nan 0.000 0.452 44 K N 2.034 122.428 120.400 -0.011 0.000 2.154 44 K HA 0.295 4.615 4.320 0.001 0.000 0.264 44 K C -0.242 176.350 176.600 -0.012 0.000 1.008 44 K CA -0.845 55.431 56.287 -0.019 0.000 0.937 44 K CB 1.341 33.820 32.500 -0.034 0.000 1.002 44 K HN 0.247 nan 8.250 nan 0.000 0.469 45 E N 1.108 121.301 120.200 -0.011 0.000 2.391 45 E HA -0.010 4.341 4.350 0.001 0.000 0.255 45 E C -0.149 176.445 176.600 -0.009 0.000 1.187 45 E CA -0.165 56.230 56.400 -0.007 0.000 0.941 45 E CB 0.483 30.179 29.700 -0.005 0.000 1.010 45 E HN 0.605 nan 8.360 nan 0.000 0.458 46 N N 3.229 121.925 118.700 -0.006 0.000 2.938 46 N HA -0.048 4.692 4.740 0.001 0.000 0.286 46 N C -0.100 175.407 175.510 -0.006 0.000 1.316 46 N CA -0.046 53.001 53.050 -0.006 0.000 1.063 46 N CB -0.179 38.306 38.487 -0.004 0.000 1.388 46 N HN 0.353 nan 8.380 nan 0.000 0.545 47 N N 0.814 119.509 118.700 -0.007 0.000 2.220 47 N HA -0.066 4.675 4.740 0.001 0.000 0.193 47 N C 0.125 175.633 175.510 -0.004 0.000 1.052 47 N CA 0.805 53.852 53.050 -0.005 0.000 0.898 47 N CB -0.004 38.480 38.487 -0.006 0.000 1.080 47 N HN 0.229 nan 8.380 nan 0.000 0.467 48 D N -0.626 119.772 120.400 -0.003 0.000 2.549 48 D HA 0.484 5.124 4.640 0.001 0.000 0.251 48 D C -0.063 176.232 176.300 -0.007 0.000 1.153 48 D CA -0.524 53.476 54.000 -0.001 0.000 0.861 48 D CB 1.704 42.510 40.800 0.009 0.000 1.207 48 D HN 0.250 nan 8.370 nan 0.000 0.543 49 A N 3.453 126.266 122.820 -0.012 0.000 2.015 49 A HA -0.078 4.243 4.320 0.001 0.000 0.219 49 A C 1.157 178.724 177.584 -0.028 0.000 1.163 49 A CA 0.952 52.977 52.037 -0.020 0.000 0.646 49 A CB 0.009 18.997 19.000 -0.019 0.000 0.806 49 A HN 0.588 nan 8.150 nan 0.000 0.448 50 D N -0.686 119.700 120.400 -0.023 0.000 2.336 50 D HA 0.039 4.679 4.640 0.001 0.000 0.228 50 D C 1.381 177.677 176.300 -0.007 0.000 1.120 50 D CA 0.022 53.999 54.000 -0.038 0.000 0.839 50 D CB 0.234 41.011 40.800 -0.038 0.000 0.932 50 D HN 0.200 nan 8.370 nan 0.000 0.509 51 K N 1.115 121.525 120.400 0.018 0.000 2.001 51 K HA -0.064 4.257 4.320 0.001 0.000 0.208 51 K C 1.999 178.660 176.600 0.101 0.000 1.048 51 K CA 1.079 57.415 56.287 0.082 0.000 0.932 51 K CB -0.587 31.922 32.500 0.015 0.000 0.715 51 K HN 0.217 nan 8.250 nan 0.000 0.437 52 G N 1.148 109.947 108.800 -0.001 0.000 2.418 52 G HA2 -0.278 3.682 3.960 0.001 0.000 0.217 52 G HA3 -0.278 3.682 3.960 0.001 0.000 0.217 52 G C 1.744 176.632 174.900 -0.019 0.000 1.158 52 G CA 0.932 46.023 45.100 -0.014 0.000 0.771 52 G HN 0.348 nan 8.290 nan 0.000 0.545 53 R N 0.335 120.766 120.500 -0.114 0.000 2.070 53 R HA -0.077 4.264 4.340 0.001 0.000 0.232 53 R C 2.754 178.867 176.300 -0.312 0.000 1.138 53 R CA 1.909 57.804 56.100 -0.342 0.000 0.936 53 R CB -0.515 29.553 30.300 -0.386 0.000 0.839 53 R HN 0.306 nan 8.270 nan 0.000 0.429 54 S N -0.233 115.404 115.700 -0.104 0.000 2.370 54 S HA -0.173 4.297 4.470 0.001 0.000 0.226 54 S C 1.723 176.366 174.600 0.071 0.000 1.033 54 S CA 1.476 59.668 58.200 -0.014 0.000 1.011 54 S CB -0.435 62.759 63.200 -0.010 0.000 0.852 54 S HN 0.402 nan 8.310 nan 0.000 0.457 55 Y N 1.550 121.861 120.300 0.018 0.000 2.200 55 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 55 Y C 2.666 178.652 175.900 0.143 0.000 1.137 55 Y CA 0.937 59.086 58.100 0.081 0.000 1.163 55 Y CB -0.596 37.883 38.460 0.032 0.000 0.988 55 Y HN 0.271 nan 8.280 nan 0.000 0.518 56 A N -0.389 122.575 122.820 0.240 0.000 1.858 56 A HA -0.222 4.098 4.320 0.001 0.000 0.216 56 A C 1.855 179.647 177.584 0.347 0.000 1.190 56 A CA 1.773 53.945 52.037 0.225 0.000 0.617 56 A CB -1.241 17.843 19.000 0.141 0.000 0.827 56 A HN 0.505 nan 8.150 nan 0.000 0.443 57 Y N -1.640 118.721 120.300 0.102 0.000 2.352 57 Y HA -0.092 4.459 4.550 0.001 0.000 0.292 57 Y C 2.082 178.016 175.900 0.057 0.000 1.136 57 Y CA 0.269 58.407 58.100 0.064 0.000 1.227 57 Y CB -1.140 37.354 38.460 0.057 0.000 0.991 57 Y HN 0.470 nan 8.280 nan 0.000 0.545 58 F N -0.154 119.879 119.950 0.139 0.000 2.163 58 F HA -0.197 4.331 4.527 0.001 0.000 0.297 58 F C 2.108 177.934 175.800 0.043 0.000 1.094 58 F CA 1.214 59.240 58.000 0.044 0.000 1.290 58 F CB -0.180 38.792 39.000 -0.047 0.000 1.017 58 F HN -0.144 nan 8.300 nan 0.000 0.483 59 M N -0.111 119.559 119.600 0.116 0.000 2.067 59 M HA -0.165 4.315 4.480 0.001 0.000 0.260 59 M C 2.266 178.526 176.300 -0.067 0.000 1.069 59 M CA 1.321 56.643 55.300 0.036 0.000 1.117 59 M CB -1.475 31.216 32.600 0.152 0.000 1.334 59 M HN 0.075 nan 8.290 nan 0.000 0.407 60 V N 0.314 120.224 119.914 -0.008 0.000 2.407 60 V HA -0.173 3.947 4.120 0.001 0.000 0.248 60 V C 2.641 178.671 176.094 -0.107 0.000 1.055 60 V CA 1.997 64.274 62.300 -0.037 0.000 1.049 60 V CB -1.571 30.249 31.823 -0.005 0.000 0.662 60 V HN 0.595 nan 8.190 nan 0.000 0.455 61 G N -0.527 108.180 108.800 -0.157 0.000 2.402 61 G HA2 -0.147 3.813 3.960 0.001 0.000 0.216 61 G HA3 -0.147 3.813 3.960 0.001 0.000 0.216 61 G C 1.746 176.494 174.900 -0.253 0.000 1.162 61 G CA 0.919 45.901 45.100 -0.196 0.000 0.777 61 G HN 0.591 nan 8.290 nan 0.000 0.539 62 A N 0.366 122.947 122.820 -0.398 0.000 1.930 62 A HA 0.117 4.438 4.320 0.001 0.000 0.217 62 A C 2.315 179.791 177.584 -0.179 0.000 1.175 62 A CA 1.732 53.555 52.037 -0.358 0.000 0.627 62 A CB -0.340 18.354 19.000 -0.511 0.000 0.815 62 A HN 0.395 nan 8.150 nan 0.000 0.443 63 M N -0.336 119.180 119.600 -0.139 0.000 2.132 63 M HA -0.068 4.412 4.480 0.001 0.000 0.263 63 M C 2.075 178.333 176.300 -0.070 0.000 1.065 63 M CA 1.790 57.043 55.300 -0.077 0.000 1.122 63 M CB -0.369 32.201 32.600 -0.050 0.000 1.365 63 M HN 0.407 nan 8.290 nan 0.000 0.411 64 G N 0.928 109.678 108.800 -0.083 0.000 2.418 64 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 64 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 64 G C 1.416 176.276 174.900 -0.066 0.000 1.158 64 G CA 0.570 45.628 45.100 -0.070 0.000 0.771 64 G HN 0.427 nan 8.290 nan 0.000 0.545 65 L N 0.409 121.581 121.223 -0.084 0.000 2.017 65 L HA 0.071 4.411 4.340 0.001 0.000 0.208 65 L C 2.786 179.625 176.870 -0.051 0.000 1.073 65 L CA 1.563 56.361 54.840 -0.071 0.000 0.745 65 L CB -0.829 41.175 42.059 -0.093 0.000 0.894 65 L HN 0.232 nan 8.230 nan 0.000 0.432 66 L N -0.821 120.370 121.223 -0.053 0.000 2.093 66 L HA -0.173 4.167 4.340 0.001 0.000 0.208 66 L C 2.570 179.426 176.870 -0.024 0.000 1.085 66 L CA 1.018 55.838 54.840 -0.033 0.000 0.755 66 L CB -0.464 41.577 42.059 -0.031 0.000 0.904 66 L HN 0.219 nan 8.230 nan 0.000 0.435 67 S N -0.560 115.123 115.700 -0.027 0.000 2.368 67 S HA -0.164 4.306 4.470 0.001 0.000 0.225 67 S C 2.211 176.802 174.600 -0.016 0.000 1.030 67 S CA 1.545 59.734 58.200 -0.019 0.000 0.999 67 S CB -0.093 63.093 63.200 -0.023 0.000 0.844 67 S HN 0.367 nan 8.310 nan 0.000 0.459 68 S N 1.744 117.431 115.700 -0.022 0.000 2.368 68 S HA -0.063 4.408 4.470 0.001 0.000 0.225 68 S C 2.253 176.846 174.600 -0.011 0.000 1.030 68 S CA 1.029 59.218 58.200 -0.019 0.000 0.999 68 S CB -0.516 62.669 63.200 -0.025 0.000 0.844 68 S HN 0.613 nan 8.310 nan 0.000 0.459 69 A N 1.455 124.268 122.820 -0.012 0.000 1.930 69 A HA 0.103 4.423 4.320 0.001 0.000 0.217 69 A C 2.305 179.890 177.584 0.001 0.000 1.175 69 A CA 1.667 53.700 52.037 -0.006 0.000 0.627 69 A CB -1.329 17.666 19.000 -0.009 0.000 0.815 69 A HN 0.516 nan 8.150 nan 0.000 0.443 70 G N -0.484 108.317 108.800 0.001 0.000 2.404 70 G HA2 0.032 3.993 3.960 0.001 0.000 0.215 70 G HA3 0.032 3.993 3.960 0.001 0.000 0.215 70 G C 1.765 176.677 174.900 0.020 0.000 1.174 70 G CA 1.371 46.477 45.100 0.010 0.000 0.780 70 G HN 0.764 nan 8.290 nan 0.000 0.537 71 A N 0.733 123.561 122.820 0.013 0.000 1.902 71 A HA -0.031 4.289 4.320 0.001 0.000 0.217 71 A C 2.213 179.812 177.584 0.024 0.000 1.181 71 A CA 2.179 54.226 52.037 0.017 0.000 0.623 71 A CB -0.442 18.559 19.000 0.001 0.000 0.818 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 K N 0.328 120.737 120.400 0.015 0.000 2.057 72 K HA -0.151 4.169 4.320 0.001 0.000 0.207 72 K C 2.164 178.782 176.600 0.028 0.000 1.049 72 K CA 1.865 58.162 56.287 0.017 0.000 0.931 72 K CB -0.191 32.313 32.500 0.007 0.000 0.714 72 K HN 0.608 nan 8.250 nan 0.000 0.440 73 S N -0.775 114.942 115.700 0.027 0.000 2.461 73 S HA -0.049 4.421 4.470 0.001 0.000 0.228 73 S C 1.780 176.412 174.600 0.053 0.000 1.005 73 S CA 1.196 59.413 58.200 0.029 0.000 0.942 73 S CB -0.129 63.080 63.200 0.014 0.000 0.776 73 S HN 0.259 nan 8.310 nan 0.000 0.514 74 T N 2.285 116.888 114.554 0.083 0.000 2.851 74 T HA 0.069 4.420 4.350 0.001 0.000 0.262 74 T C 1.888 176.750 174.700 0.269 0.000 1.043 74 T CA 1.154 63.353 62.100 0.166 0.000 1.140 74 T CB -0.451 68.517 68.868 0.166 0.000 0.872 74 T HN 0.263 nan 8.240 nan 0.000 0.446 75 V N 1.761 121.770 119.914 0.158 0.000 2.407 75 V HA -0.147 3.974 4.120 0.001 0.000 0.248 75 V C 2.436 178.617 176.094 0.146 0.000 1.055 75 V CA 1.625 64.008 62.300 0.139 0.000 1.049 75 V CB -0.553 31.300 31.823 0.050 0.000 0.662 75 V HN 0.551 nan 8.190 nan 0.000 0.455 76 E N -0.381 119.875 120.200 0.093 0.000 2.204 76 E HA -0.146 4.204 4.350 0.001 0.000 0.194 76 E C 2.242 178.872 176.600 0.049 0.000 0.989 76 E CA 1.508 57.944 56.400 0.059 0.000 0.824 76 E CB -0.174 29.544 29.700 0.030 0.000 0.756 76 E HN 0.587 nan 8.360 nan 0.000 0.477 77 T N 0.586 115.168 114.554 0.046 0.000 2.737 77 T HA -0.105 4.246 4.350 0.001 0.000 0.265 77 T C 1.467 176.108 174.700 -0.098 0.000 1.038 77 T CA 1.007 63.070 62.100 -0.062 0.000 1.144 77 T CB -0.274 68.507 68.868 -0.144 0.000 0.866 77 T HN 0.100 nan 8.240 nan 0.000 0.434 78 F N 0.868 120.811 119.950 -0.011 0.000 2.113 78 F HA 0.129 4.657 4.527 0.001 0.000 0.297 78 F C 2.249 178.042 175.800 -0.012 0.000 1.103 78 F CA 0.631 58.624 58.000 -0.011 0.000 1.248 78 F CB -0.512 38.482 39.000 -0.011 0.000 0.999 78 F HN 0.072 nan 8.300 nan 0.000 0.475 79 I N -0.111 120.567 120.570 0.181 0.000 2.163 79 I HA -0.348 3.822 4.170 0.001 0.000 0.243 79 I C 2.603 178.749 176.117 0.048 0.000 1.085 79 I CA 1.876 63.231 61.300 0.091 0.000 1.347 79 I CB -0.617 37.420 38.000 0.062 0.000 1.044 79 I HN 0.217 nan 8.210 nan 0.000 0.408 80 S N 0.247 115.964 115.700 0.028 0.000 2.423 80 S HA -0.142 4.328 4.470 0.001 0.000 0.231 80 S C 2.061 176.656 174.600 -0.009 0.000 1.014 80 S CA 1.042 59.243 58.200 0.002 0.000 0.965 80 S CB -0.643 62.550 63.200 -0.011 0.000 0.785 80 S HN 0.556 nan 8.310 nan 0.000 0.495 81 S N 1.420 117.112 115.700 -0.013 0.000 2.469 81 S HA 0.043 4.514 4.470 0.001 0.000 0.238 81 S C 1.695 176.293 174.600 -0.004 0.000 0.998 81 S CA 1.003 59.188 58.200 -0.025 0.000 0.957 81 S CB -0.713 62.459 63.200 -0.047 0.000 0.764 81 S HN 0.592 nan 8.310 nan 0.000 0.514 82 M N 2.067 121.673 119.600 0.011 0.000 2.509 82 M HA 0.085 4.566 4.480 0.001 0.000 0.250 82 M C 0.839 177.137 176.300 -0.004 0.000 1.132 82 M CA 0.361 55.666 55.300 0.008 0.000 1.080 82 M CB -0.111 32.501 32.600 0.019 0.000 1.408 82 M HN 0.455 nan 8.290 nan 0.000 0.484 83 T N -0.276 114.273 114.554 -0.008 0.000 2.860 83 T HA 0.503 4.854 4.350 0.001 0.000 0.299 83 T C 0.501 175.189 174.700 -0.021 0.000 1.045 83 T CA -0.806 61.286 62.100 -0.015 0.000 1.071 83 T CB 0.980 69.839 68.868 -0.015 0.000 0.985 83 T HN 0.285 nan 8.240 nan 0.000 0.537 84 A N 2.984 125.788 122.820 -0.026 0.000 2.608 84 A HA 0.366 4.687 4.320 0.001 0.000 0.239 84 A C 1.184 178.750 177.584 -0.030 0.000 1.018 84 A CA 0.244 52.261 52.037 -0.032 0.000 0.766 84 A CB -1.031 17.946 19.000 -0.039 0.000 0.928 84 A HN 1.264 nan 8.150 nan 0.000 0.512 85 T N 0.255 114.790 114.554 -0.031 0.000 2.868 85 T HA 0.506 4.857 4.350 0.001 0.000 0.292 85 T C 1.449 176.130 174.700 -0.031 0.000 1.028 85 T CA -0.111 61.971 62.100 -0.029 0.000 1.059 85 T CB 1.245 70.096 68.868 -0.027 0.000 0.991 85 T HN 1.410 nan 8.240 nan 0.000 0.531 86 A N 1.523 124.326 122.820 -0.028 0.000 1.986 86 A HA -0.144 4.177 4.320 0.001 0.000 0.220 86 A C 2.007 179.574 177.584 -0.028 0.000 1.171 86 A CA 1.789 53.810 52.037 -0.027 0.000 0.640 86 A CB -0.931 18.055 19.000 -0.024 0.000 0.811 86 A HN 0.995 nan 8.150 nan 0.000 0.451 87 D N -0.147 120.236 120.400 -0.028 0.000 2.363 87 D HA -0.057 4.584 4.640 0.001 0.000 0.220 87 D C 1.310 177.588 176.300 -0.036 0.000 0.994 87 D CA 1.379 55.361 54.000 -0.029 0.000 0.890 87 D CB -0.458 40.326 40.800 -0.026 0.000 0.906 87 D HN 0.620 nan 8.370 nan 0.000 0.530 88 V N -2.729 117.160 119.914 -0.041 0.000 3.528 88 V HA 0.286 4.406 4.120 0.001 0.000 0.294 88 V C 1.753 177.809 176.094 -0.064 0.000 1.404 88 V CA -0.257 62.011 62.300 -0.053 0.000 1.065 88 V CB -0.574 31.216 31.823 -0.054 0.000 0.904 88 V HN 0.002 nan 8.190 nan 0.000 0.435 89 L N 1.797 122.988 121.223 -0.053 0.000 2.610 89 L HA 0.427 4.768 4.340 0.001 0.000 0.232 89 L C 1.663 178.499 176.870 -0.057 0.000 1.149 89 L CA 0.540 55.347 54.840 -0.055 0.000 0.872 89 L CB -0.408 41.627 42.059 -0.040 0.000 0.992 89 L HN 0.420 nan 8.230 nan 0.000 0.447 90 A N 1.149 123.934 122.820 -0.058 0.000 2.476 90 A HA 0.119 4.439 4.320 0.001 0.000 0.275 90 A C 0.299 177.840 177.584 -0.072 0.000 1.133 90 A CA 0.037 52.043 52.037 -0.051 0.000 0.797 90 A CB -0.104 18.870 19.000 -0.044 0.000 1.081 90 A HN 0.297 nan 8.150 nan 0.000 0.510 91 M N 4.851 124.424 119.600 -0.046 0.000 2.435 91 M HA 0.457 4.938 4.480 0.001 0.000 0.344 91 M C 0.379 176.692 176.300 0.022 0.000 1.329 91 M CA -0.249 55.028 55.300 -0.038 0.000 1.320 91 M CB 0.027 32.636 32.600 0.016 0.000 1.309 91 M HN 0.799 nan 8.290 nan 0.000 0.451 92 A N 4.882 127.700 122.820 -0.002 0.000 2.372 92 A HA 0.606 4.926 4.320 0.001 0.000 0.271 92 A C -0.469 177.245 177.584 0.217 0.000 1.470 92 A CA -0.224 51.852 52.037 0.065 0.000 0.827 92 A CB 0.551 19.564 19.000 0.022 0.000 1.405 92 A HN 0.785 nan 8.150 nan 0.000 0.536 93 K N -2.249 118.277 120.400 0.210 0.000 2.557 93 K HA 0.509 4.829 4.320 0.001 0.000 0.261 93 K C -1.980 174.714 176.600 0.158 0.000 0.932 93 K CA -0.362 56.068 56.287 0.239 0.000 0.829 93 K CB 2.145 34.714 32.500 0.115 0.000 1.358 93 K HN 0.745 nan 8.250 nan 0.000 0.430 94 V N 2.671 122.662 119.914 0.129 0.000 2.715 94 V HA 0.583 4.704 4.120 0.001 0.000 0.310 94 V C -1.365 174.712 176.094 -0.027 0.000 1.054 94 V CA -0.291 62.046 62.300 0.062 0.000 0.928 94 V CB 1.887 33.773 31.823 0.105 0.000 1.007 94 V HN 0.856 nan 8.190 nan 0.000 0.437 95 E N 4.061 124.244 120.200 -0.027 0.000 2.187 95 E HA 0.628 4.979 4.350 0.001 0.000 0.268 95 E C -1.530 175.034 176.600 -0.061 0.000 0.896 95 E CA -0.625 55.739 56.400 -0.059 0.000 0.766 95 E CB 2.405 32.081 29.700 -0.041 0.000 1.142 95 E HN 0.531 nan 8.360 nan 0.000 0.408 96 V N 2.601 122.455 119.914 -0.099 0.000 2.604 96 V HA 0.231 4.352 4.120 0.001 0.000 0.305 96 V C 0.001 176.031 176.094 -0.107 0.000 1.043 96 V CA -1.000 61.244 62.300 -0.093 0.000 0.888 96 V CB 1.790 33.543 31.823 -0.117 0.000 0.995 96 V HN 0.687 nan 8.190 nan 0.000 0.429 97 N N 3.689 122.349 118.700 -0.067 0.000 2.555 97 N HA 0.227 4.967 4.740 0.001 0.000 0.244 97 N C 0.932 176.403 175.510 -0.064 0.000 1.114 97 N CA -0.369 52.650 53.050 -0.053 0.000 0.963 97 N CB 0.689 39.168 38.487 -0.013 0.000 1.276 97 N HN 0.704 nan 8.380 nan 0.000 0.510 98 L N 2.613 123.743 121.223 -0.155 0.000 2.261 98 L HA -0.190 4.151 4.340 0.001 0.000 0.216 98 L C 2.453 179.366 176.870 0.070 0.000 1.114 98 L CA 0.911 55.606 54.840 -0.242 0.000 0.777 98 L CB -0.374 41.278 42.059 -0.679 0.000 0.910 98 L HN 0.563 nan 8.230 nan 0.000 0.440 99 A N 0.151 123.020 122.820 0.083 0.000 1.969 99 A HA -0.085 4.235 4.320 0.001 0.000 0.218 99 A C 2.517 180.187 177.584 0.143 0.000 1.169 99 A CA 1.531 53.654 52.037 0.143 0.000 0.635 99 A CB -0.428 18.627 19.000 0.092 0.000 0.810 99 A HN 0.397 nan 8.150 nan 0.000 0.445 100 A N -0.361 122.523 122.820 0.107 0.000 2.067 100 A HA 0.241 4.561 4.320 0.001 0.000 0.217 100 A C 0.963 178.624 177.584 0.127 0.000 1.156 100 A CA 0.215 52.309 52.037 0.094 0.000 0.683 100 A CB -0.392 18.645 19.000 0.062 0.000 0.808 100 A HN 0.457 nan 8.150 nan 0.000 0.455 101 I N 1.535 122.226 120.570 0.202 0.000 2.421 101 I HA 0.128 4.299 4.170 0.001 0.000 0.291 101 I C -1.952 174.332 176.117 0.278 0.000 1.089 101 I CA -1.819 59.646 61.300 0.274 0.000 1.354 101 I CB 0.715 38.972 38.000 0.428 0.000 1.413 101 I HN 0.102 nan 8.210 nan 0.000 0.513 102 P HA -0.001 nan 4.420 nan 0.000 0.335 102 P C 0.622 177.715 177.300 -0.345 0.000 1.416 102 P CA -0.283 62.780 63.100 -0.062 0.000 0.828 102 P CB 0.420 32.098 31.700 -0.038 0.000 1.966 103 L N -0.520 120.508 121.223 -0.324 0.000 2.399 103 L HA 0.284 4.625 4.340 0.001 0.000 0.206 103 L C 1.396 178.130 176.870 -0.227 0.000 1.261 103 L CA 1.363 55.947 54.840 -0.427 0.000 2.863 103 L CB -1.731 40.196 42.059 -0.221 0.000 2.728 103 L HN 0.309 nan 8.230 nan 0.000 1.097 104 G N 1.800 110.537 108.800 -0.104 0.000 2.843 104 G HA2 0.126 4.087 3.960 0.001 0.000 0.275 104 G HA3 0.126 4.087 3.960 0.001 0.000 0.275 104 G C -0.151 174.737 174.900 -0.019 0.000 0.709 104 G CA -0.002 45.077 45.100 -0.035 0.000 2.089 104 G HN 0.145 nan 8.290 nan 0.000 0.571 105 K N 1.151 121.569 120.400 0.031 0.000 2.397 105 K HA 0.229 4.549 4.320 0.001 0.000 0.253 105 K C -0.416 176.253 176.600 0.116 0.000 0.932 105 K CA -0.646 55.671 56.287 0.051 0.000 0.795 105 K CB 2.299 34.831 32.500 0.053 0.000 1.159 105 K HN 0.385 nan 8.250 nan 0.000 0.424 106 N N 0.287 119.029 118.700 0.069 0.000 2.492 106 N HA 0.512 5.252 4.740 0.001 0.000 0.289 106 N C -1.019 174.544 175.510 0.089 0.000 1.133 106 N CA -0.646 52.466 53.050 0.104 0.000 0.961 106 N CB 1.552 40.056 38.487 0.028 0.000 1.186 106 N HN 0.059 nan 8.380 nan 0.000 0.493 107 V N 1.336 121.319 119.914 0.115 0.000 2.808 107 V HA 0.394 4.515 4.120 0.001 0.000 0.308 107 V C -0.836 175.333 176.094 0.126 0.000 1.099 107 V CA -0.772 61.589 62.300 0.101 0.000 0.920 107 V CB 2.083 33.970 31.823 0.107 0.000 1.014 107 V HN 0.301 nan 8.190 nan 0.000 0.425 108 V N 4.718 124.707 119.914 0.124 0.000 2.409 108 V HA 0.744 4.864 4.120 0.001 0.000 0.291 108 V C -0.313 175.864 176.094 0.138 0.000 1.020 108 V CA -0.602 61.814 62.300 0.195 0.000 0.848 108 V CB 1.722 33.675 31.823 0.216 0.000 0.990 108 V HN 0.785 nan 8.190 nan 0.000 0.430 109 V N 1.693 121.688 119.914 0.135 0.000 2.876 109 V HA 0.674 4.795 4.120 0.001 0.000 0.312 109 V C -0.533 175.626 176.094 0.108 0.000 1.085 109 V CA -1.119 61.239 62.300 0.096 0.000 0.945 109 V CB 1.949 33.811 31.823 0.065 0.000 1.017 109 V HN 0.800 nan 8.190 nan 0.000 0.428 110 K N 2.419 122.876 120.400 0.094 0.000 2.234 110 K HA 0.467 4.787 4.320 0.001 0.000 0.282 110 K C -1.659 175.032 176.600 0.152 0.000 1.039 110 K CA -0.438 55.903 56.287 0.090 0.000 0.928 110 K CB 1.083 33.609 32.500 0.043 0.000 1.039 110 K HN 0.897 nan 8.250 nan 0.000 0.470 111 W N 5.125 126.401 121.300 -0.040 0.000 3.132 111 W HA 0.157 4.817 4.660 0.001 0.000 0.337 111 W C -0.781 175.710 176.519 -0.047 0.000 1.082 111 W CA -0.369 56.949 57.345 -0.046 0.000 1.242 111 W CB 0.825 30.250 29.460 -0.058 0.000 1.354 111 W HN 0.865 nan 8.180 nan 0.000 0.461 112 Q N 4.686 123.954 119.800 -0.887 0.000 2.461 112 Q HA -0.255 4.086 4.340 0.001 0.000 0.273 112 Q C 1.305 177.019 176.000 -0.478 0.000 1.163 112 Q CA 2.174 57.450 55.803 -0.879 0.000 0.929 112 Q CB -1.108 26.684 28.738 -1.577 0.000 1.334 112 Q HN 1.674 nan 8.270 nan 0.000 0.499 113 G N -0.968 107.664 108.800 -0.280 0.000 2.363 113 G HA2 -0.350 3.610 3.960 0.001 0.000 0.238 113 G HA3 -0.350 3.610 3.960 0.001 0.000 0.238 113 G C -0.014 174.814 174.900 -0.120 0.000 1.062 113 G CA 0.471 45.471 45.100 -0.167 0.000 0.629 113 G HN 0.330 nan 8.290 nan 0.000 0.514 114 K N 2.621 122.936 120.400 -0.142 0.000 2.185 114 K HA 0.546 4.866 4.320 0.001 0.000 0.271 114 K C -2.094 174.504 176.600 -0.004 0.000 1.013 114 K CA -1.629 54.617 56.287 -0.070 0.000 0.943 114 K CB 1.156 33.625 32.500 -0.052 0.000 0.998 114 K HN 0.239 nan 8.250 nan 0.000 0.468 115 P HA 0.164 nan 4.420 nan 0.000 0.282 115 P C -0.893 176.371 177.300 -0.059 0.000 1.249 115 P CA -0.484 62.615 63.100 -0.002 0.000 0.806 115 P CB 1.082 32.785 31.700 0.005 0.000 0.984 116 V N 3.784 123.723 119.914 0.042 0.000 2.487 116 V HA 0.364 4.485 4.120 0.001 0.000 0.298 116 V C -0.029 176.192 176.094 0.211 0.000 1.028 116 V CA -0.551 61.752 62.300 0.005 0.000 0.860 116 V CB 1.279 33.106 31.823 0.007 0.000 0.991 116 V HN 0.437 nan 8.190 nan 0.000 0.427 117 F N 5.092 124.988 119.950 -0.089 0.000 2.410 117 F HA 0.592 5.119 4.527 0.001 0.000 0.349 117 F C 0.131 175.904 175.800 -0.045 0.000 1.117 117 F CA -0.736 57.233 58.000 -0.052 0.000 1.104 117 F CB 1.367 40.254 39.000 -0.189 0.000 1.122 117 F HN 0.267 nan 8.300 nan 0.000 0.483 118 I N 4.570 125.276 120.570 0.227 0.000 2.468 118 I HA 0.347 4.518 4.170 0.001 0.000 0.285 118 I C -0.503 175.786 176.117 0.288 0.000 1.039 118 I CA -0.566 60.842 61.300 0.180 0.000 1.074 118 I CB 2.157 40.212 38.000 0.091 0.000 1.228 118 I HN 0.560 nan 8.210 nan 0.000 0.436 119 R N 4.601 125.308 120.500 0.346 0.000 2.494 119 R HA 0.384 4.725 4.340 0.001 0.000 0.305 119 R C -0.895 175.623 176.300 0.364 0.000 0.959 119 R CA -0.736 55.581 56.100 0.362 0.000 0.864 119 R CB 1.391 31.925 30.300 0.390 0.000 1.159 119 R HN 0.639 nan 8.270 nan 0.000 0.446 120 H N 4.541 123.717 119.070 0.177 0.000 2.872 120 H HA 0.226 4.783 4.556 0.001 0.000 0.273 120 H C -0.367 174.865 175.328 -0.160 0.000 1.205 120 H CA -0.528 55.400 56.048 -0.199 0.000 1.342 120 H CB 0.328 30.001 29.762 -0.147 0.000 1.469 120 H HN 0.336 nan 8.280 nan 0.000 0.487 121 R N 2.714 123.216 120.500 0.004 0.000 2.543 121 R HA 0.083 4.424 4.340 0.001 0.000 0.277 121 R C 0.504 176.826 176.300 0.037 0.000 1.074 121 R CA -0.051 56.074 56.100 0.042 0.000 1.076 121 R CB 0.785 31.109 30.300 0.039 0.000 0.993 121 R HN 0.644 nan 8.270 nan 0.000 0.459 122 T N -0.310 114.266 114.554 0.036 0.000 2.816 122 T HA 0.180 4.531 4.350 0.001 0.000 0.282 122 T C -1.790 172.918 174.700 0.013 0.000 0.993 122 T CA -1.777 60.336 62.100 0.022 0.000 0.994 122 T CB 1.265 70.154 68.868 0.034 0.000 1.025 122 T HN 0.207 nan 8.240 nan 0.000 0.529 123 P HA -0.130 nan 4.420 nan 0.000 0.215 123 P C 1.597 178.844 177.300 -0.088 0.000 1.157 123 P CA 1.256 64.310 63.100 -0.077 0.000 0.868 123 P CB -0.073 31.546 31.700 -0.135 0.000 0.788 124 H N -0.310 118.759 119.070 -0.002 0.000 2.353 124 H HA -0.093 4.464 4.556 0.001 0.000 0.300 124 H C 1.896 177.234 175.328 0.017 0.000 1.090 124 H CA 1.385 57.436 56.048 0.005 0.000 1.327 124 H CB -0.317 29.445 29.762 -0.000 0.000 1.383 124 H HN 0.322 nan 8.280 nan 0.000 0.508 125 E N 0.390 120.671 120.200 0.136 0.000 2.077 125 E HA -0.121 4.230 4.350 0.001 0.000 0.193 125 E C 2.387 179.038 176.600 0.085 0.000 0.989 125 E CA 0.803 57.265 56.400 0.103 0.000 0.800 125 E CB -0.023 29.730 29.700 0.088 0.000 0.746 125 E HN 0.408 nan 8.360 nan 0.000 0.452 126 I N 1.022 121.623 120.570 0.051 0.000 2.208 126 I HA -0.322 3.849 4.170 0.001 0.000 0.245 126 I C 2.769 178.908 176.117 0.037 0.000 1.097 126 I CA 1.283 62.604 61.300 0.035 0.000 1.363 126 I CB -0.256 37.742 38.000 -0.003 0.000 1.051 126 I HN 0.152 nan 8.210 nan 0.000 0.413 127 Q N 0.890 120.707 119.800 0.028 0.000 2.123 127 Q HA -0.244 4.097 4.340 0.001 0.000 0.199 127 Q C 2.172 178.208 176.000 0.059 0.000 0.966 127 Q CA 1.417 57.238 55.803 0.030 0.000 0.845 127 Q CB 0.019 28.762 28.738 0.009 0.000 0.907 127 Q HN 0.459 nan 8.270 nan 0.000 0.439 128 E N -0.464 119.785 120.200 0.082 0.000 2.110 128 E HA -0.206 4.145 4.350 0.001 0.000 0.193 128 E C 1.737 178.397 176.600 0.100 0.000 0.988 128 E CA 0.938 57.396 56.400 0.096 0.000 0.804 128 E CB -0.078 29.688 29.700 0.110 0.000 0.745 128 E HN 0.475 nan 8.360 nan 0.000 0.458 129 A N 1.646 124.526 122.820 0.100 0.000 1.898 129 A HA -0.208 4.112 4.320 0.001 0.000 0.216 129 A C 1.666 179.300 177.584 0.083 0.000 1.181 129 A CA 1.765 53.864 52.037 0.104 0.000 0.620 129 A CB -0.618 18.447 19.000 0.107 0.000 0.819 129 A HN 0.490 nan 8.150 nan 0.000 0.442 130 N N -1.257 117.482 118.700 0.065 0.000 2.270 130 N HA 0.102 4.843 4.740 0.001 0.000 0.198 130 N C 0.031 175.570 175.510 0.048 0.000 1.117 130 N CA 0.730 53.812 53.050 0.052 0.000 0.845 130 N CB 0.308 38.819 38.487 0.040 0.000 0.980 130 N HN 0.086 nan 8.380 nan 0.000 0.486 131 S N 0.018 115.751 115.700 0.055 0.000 2.525 131 S HA 0.306 4.776 4.470 0.001 0.000 0.242 131 S C -0.558 174.077 174.600 0.058 0.000 1.164 131 S CA -0.630 57.600 58.200 0.051 0.000 1.154 131 S CB 0.371 63.600 63.200 0.049 0.000 0.875 131 S HN 0.080 nan 8.310 nan 0.000 0.482 132 V N 1.622 121.572 119.914 0.061 0.000 2.540 132 V HA 0.357 4.477 4.120 0.001 0.000 0.302 132 V C -0.133 175.992 176.094 0.051 0.000 1.035 132 V CA -1.092 61.247 62.300 0.066 0.000 0.873 132 V CB 1.825 33.696 31.823 0.081 0.000 0.992 132 V HN 0.335 nan 8.190 nan 0.000 0.428 133 D N 3.925 124.353 120.400 0.047 0.000 2.424 133 D HA 0.096 4.736 4.640 0.001 0.000 0.244 133 D C 1.032 177.352 176.300 0.033 0.000 1.134 133 D CA -0.269 53.753 54.000 0.036 0.000 0.881 133 D CB 1.319 42.139 40.800 0.033 0.000 1.191 133 D HN 0.324 nan 8.370 nan 0.000 0.445 134 M N 2.061 121.677 119.600 0.027 0.000 2.213 134 M HA -0.170 4.311 4.480 0.001 0.000 0.263 134 M C 2.152 178.462 176.300 0.018 0.000 1.062 134 M CA 0.931 56.244 55.300 0.023 0.000 1.105 134 M CB -1.330 31.282 32.600 0.020 0.000 1.385 134 M HN 0.460 nan 8.290 nan 0.000 0.417 135 S N 0.420 116.130 115.700 0.018 0.000 2.465 135 S HA -0.030 4.441 4.470 0.001 0.000 0.241 135 S C 1.529 176.137 174.600 0.014 0.000 1.000 135 S CA 1.006 59.215 58.200 0.015 0.000 0.964 135 S CB -0.609 62.600 63.200 0.016 0.000 0.763 135 S HN 0.453 nan 8.310 nan 0.000 0.512 136 A N 0.790 123.621 122.820 0.019 0.000 2.577 136 A HA 0.674 4.995 4.320 0.001 0.000 0.280 136 A C 0.088 177.669 177.584 -0.004 0.000 1.331 136 A CA -0.527 51.521 52.037 0.018 0.000 0.935 136 A CB -0.237 18.788 19.000 0.042 0.000 1.082 136 A HN 0.514 nan 8.150 nan 0.000 0.525 137 L N -0.745 120.473 121.223 -0.008 0.000 2.436 137 L HA 0.344 4.685 4.340 0.001 0.000 0.268 137 L C 0.747 177.604 176.870 -0.021 0.000 0.974 137 L CA -0.680 54.146 54.840 -0.023 0.000 0.826 137 L CB 2.109 44.164 42.059 -0.006 0.000 1.291 137 L HN 0.167 nan 8.230 nan 0.000 0.406 138 K N 0.255 120.634 120.400 -0.036 0.000 2.148 138 K HA -0.084 4.236 4.320 0.001 0.000 0.204 138 K C -0.010 176.583 176.600 -0.011 0.000 1.050 138 K CA 1.107 57.379 56.287 -0.026 0.000 0.942 138 K CB 0.136 32.612 32.500 -0.040 0.000 0.724 138 K HN 0.447 nan 8.250 nan 0.000 0.446 139 D N 0.619 121.015 120.400 -0.006 0.000 2.441 139 D HA 0.186 4.826 4.640 0.001 0.000 0.287 139 D C -2.811 173.497 176.300 0.014 0.000 1.198 139 D CA -2.598 51.407 54.000 0.009 0.000 0.894 139 D CB 0.926 41.737 40.800 0.019 0.000 1.070 139 D HN -0.198 nan 8.370 nan 0.000 0.499 140 P HA 0.077 nan 4.420 nan 0.000 0.258 140 P C -0.941 176.372 177.300 0.022 0.000 1.187 140 P CA 0.339 63.449 63.100 0.016 0.000 0.767 140 P CB 0.326 32.034 31.700 0.013 0.000 0.770 141 Q N 2.057 121.874 119.800 0.028 0.000 2.327 141 Q HA 0.321 4.662 4.340 0.001 0.000 0.265 141 Q C -0.676 175.346 176.000 0.038 0.000 0.993 141 Q CA -0.626 55.196 55.803 0.031 0.000 0.885 141 Q CB 1.495 30.253 28.738 0.034 0.000 1.379 141 Q HN 0.462 nan 8.270 nan 0.000 0.408 142 T N -0.387 114.188 114.554 0.036 0.000 2.860 142 T HA 0.080 4.430 4.350 0.001 0.000 0.299 142 T C 0.706 175.435 174.700 0.049 0.000 1.045 142 T CA 0.152 62.276 62.100 0.040 0.000 1.071 142 T CB 0.985 69.873 68.868 0.033 0.000 0.985 142 T HN 0.712 nan 8.240 nan 0.000 0.537 143 D N 0.992 121.425 120.400 0.055 0.000 2.264 143 D HA -0.007 4.633 4.640 0.001 0.000 0.208 143 D C 2.122 178.460 176.300 0.065 0.000 0.966 143 D CA 1.255 55.294 54.000 0.066 0.000 0.864 143 D CB -0.411 40.431 40.800 0.070 0.000 0.933 143 D HN 0.712 nan 8.370 nan 0.000 0.499 144 A N 0.211 123.062 122.820 0.052 0.000 1.968 144 A HA -0.094 4.226 4.320 0.001 0.000 0.217 144 A C 1.748 179.361 177.584 0.049 0.000 1.169 144 A CA 1.280 53.346 52.037 0.048 0.000 0.638 144 A CB -0.260 18.760 19.000 0.034 0.000 0.812 144 A HN 0.140 nan 8.150 nan 0.000 0.446 145 D N -0.545 119.882 120.400 0.043 0.000 2.348 145 D HA -0.036 4.605 4.640 0.001 0.000 0.216 145 D C 1.908 178.238 176.300 0.050 0.000 0.970 145 D CA 0.742 54.765 54.000 0.038 0.000 0.889 145 D CB -0.082 40.737 40.800 0.031 0.000 0.912 145 D HN 0.511 nan 8.370 nan 0.000 0.524 146 R N -0.208 120.332 120.500 0.067 0.000 2.221 146 R HA 0.138 4.479 4.340 0.001 0.000 0.195 146 R C 0.630 177.012 176.300 0.137 0.000 0.956 146 R CA 0.176 56.327 56.100 0.084 0.000 1.064 146 R CB 1.039 31.381 30.300 0.071 0.000 1.049 146 R HN 0.055 nan 8.270 nan 0.000 0.534 147 V N -1.270 118.732 119.914 0.146 0.000 2.604 147 V HA 0.388 4.509 4.120 0.001 0.000 0.305 147 V C 0.270 176.482 176.094 0.197 0.000 1.043 147 V CA -0.978 61.458 62.300 0.225 0.000 0.888 147 V CB 2.504 34.448 31.823 0.202 0.000 0.995 147 V HN -0.021 nan 8.190 nan 0.000 0.429 148 K N 1.175 121.736 120.400 0.269 0.000 2.137 148 K HA 0.110 4.431 4.320 0.001 0.000 0.202 148 K C 0.246 176.940 176.600 0.158 0.000 1.052 148 K CA 1.108 57.494 56.287 0.165 0.000 0.961 148 K CB 0.185 32.756 32.500 0.117 0.000 0.741 148 K HN 0.857 nan 8.250 nan 0.000 0.452 149 D N 0.202 120.751 120.400 0.248 0.000 2.425 149 D HA 0.107 4.747 4.640 0.001 0.000 0.240 149 D C -1.950 174.426 176.300 0.128 0.000 1.080 149 D CA -2.507 51.569 54.000 0.126 0.000 0.836 149 D CB 1.732 42.583 40.800 0.086 0.000 1.125 149 D HN -0.165 nan 8.370 nan 0.000 0.525 150 P HA -0.206 nan 4.420 nan 0.000 0.220 150 P C 1.047 178.315 177.300 -0.054 0.000 1.144 150 P CA 1.025 64.133 63.100 0.013 0.000 0.800 150 P CB 0.506 32.199 31.700 -0.011 0.000 0.772 151 Q N -1.642 118.044 119.800 -0.189 0.000 2.424 151 Q HA -0.034 4.307 4.340 0.001 0.000 0.204 151 Q C -0.063 175.542 176.000 -0.658 0.000 0.933 151 Q CA 0.228 55.748 55.803 -0.472 0.000 0.929 151 Q CB 0.066 28.370 28.738 -0.724 0.000 1.037 151 Q HN 0.279 nan 8.270 nan 0.000 0.511 152 W N 1.363 122.677 121.300 0.023 0.000 2.363 152 W HA 0.323 4.984 4.660 0.001 0.000 0.314 152 W C -1.045 175.532 176.519 0.096 0.000 0.994 152 W CA -1.085 56.303 57.345 0.072 0.000 1.449 152 W CB 0.853 30.429 29.460 0.194 0.000 1.248 152 W HN -0.020 nan 8.180 nan 0.000 0.409 153 L N 5.774 127.167 121.223 0.283 0.000 2.283 153 L HA 0.526 4.866 4.340 0.001 0.000 0.287 153 L C -0.674 176.258 176.870 0.103 0.000 1.073 153 L CA -0.409 54.541 54.840 0.182 0.000 0.822 153 L CB -0.119 42.052 42.059 0.188 0.000 1.186 153 L HN 0.318 nan 8.230 nan 0.000 0.436 154 I N 7.686 128.222 120.570 -0.056 0.000 2.410 154 I HA 0.476 4.647 4.170 0.001 0.000 0.286 154 I C -0.123 175.838 176.117 -0.260 0.000 1.009 154 I CA -0.298 60.836 61.300 -0.276 0.000 1.111 154 I CB 1.162 38.680 38.000 -0.804 0.000 1.262 154 I HN 0.728 nan 8.210 nan 0.000 0.443 155 M N 5.202 124.676 119.600 -0.209 0.000 2.644 155 M HA 0.537 5.017 4.480 0.001 0.000 0.273 155 M C -1.860 174.268 176.300 -0.286 0.000 1.253 155 M CA -0.981 54.182 55.300 -0.228 0.000 0.852 155 M CB 2.341 34.799 32.600 -0.236 0.000 1.708 155 M HN 0.194 nan 8.290 nan 0.000 0.471 156 L N 2.086 123.138 121.223 -0.285 0.000 2.385 156 L HA 0.344 4.685 4.340 0.001 0.000 0.281 156 L C 1.016 177.537 176.870 -0.581 0.000 1.106 156 L CA -0.160 54.493 54.840 -0.313 0.000 0.856 156 L CB 0.911 42.876 42.059 -0.156 0.000 1.186 156 L HN 1.068 nan 8.230 nan 0.000 0.453 157 G N 6.078 114.306 108.800 -0.954 0.000 3.353 157 G HA2 0.206 4.166 3.960 0.001 0.000 0.247 157 G HA3 0.206 4.166 3.960 0.001 0.000 0.247 157 G C 0.201 174.654 174.900 -0.745 0.000 1.025 157 G CA -0.194 43.945 45.100 -1.602 0.000 1.863 157 G HN 0.347 nan 8.290 nan 0.000 0.635 158 I N 0.828 121.118 120.570 -0.467 0.000 2.410 158 I HA 0.174 4.344 4.170 0.001 0.000 0.286 158 I C 0.473 176.475 176.117 -0.193 0.000 1.009 158 I CA -1.491 59.661 61.300 -0.247 0.000 1.111 158 I CB 0.997 38.897 38.000 -0.166 0.000 1.262 158 I HN 0.038 nan 8.210 nan 0.000 0.443 159 C N 6.160 125.401 119.300 -0.099 0.000 2.596 159 C HA 0.052 4.512 4.460 0.001 0.000 0.414 159 C C 2.076 177.109 174.990 0.071 0.000 1.396 159 C CA 0.420 59.457 59.018 0.032 0.000 1.698 159 C CB -0.254 27.573 27.740 0.145 0.000 2.572 159 C HN 0.960 nan 8.230 nan 0.000 0.604 160 T N 1.975 116.616 114.554 0.145 0.000 3.160 160 T HA -0.065 4.286 4.350 0.001 0.000 0.257 160 T C 1.396 176.177 174.700 0.135 0.000 1.147 160 T CA 1.431 63.596 62.100 0.108 0.000 1.064 160 T CB -0.517 68.418 68.868 0.112 0.000 0.949 160 T HN 0.946 nan 8.240 nan 0.000 0.526 161 H N 1.138 120.247 119.070 0.065 0.000 2.275 161 H HA 0.253 4.809 4.556 0.001 0.000 0.315 161 H C 1.056 176.387 175.328 0.003 0.000 1.058 161 H CA 0.860 56.922 56.048 0.025 0.000 1.387 161 H CB 0.031 29.814 29.762 0.035 0.000 1.435 161 H HN 0.332 nan 8.280 nan 0.000 0.530 162 L N -0.113 120.962 121.223 -0.248 0.000 3.229 162 L HA 0.272 4.613 4.340 0.001 0.000 0.286 162 L C 0.955 177.784 176.870 -0.068 0.000 1.239 162 L CA 0.469 55.153 54.840 -0.261 0.000 1.035 162 L CB 1.627 43.450 42.059 -0.393 0.000 1.408 162 L HN 0.777 nan 8.230 nan 0.000 0.593 163 G N -0.447 108.342 108.800 -0.018 0.000 2.175 163 G HA2 -0.244 3.716 3.960 0.001 0.000 0.244 163 G HA3 -0.244 3.716 3.960 0.001 0.000 0.244 163 G C 0.359 175.258 174.900 -0.002 0.000 0.982 163 G CA -0.043 45.047 45.100 -0.017 0.000 0.641 163 G HN 0.320 nan 8.290 nan 0.000 0.527 164 c N -0.020 118.599 118.600 0.032 0.000 2.639 164 c HA 0.555 5.125 4.570 0.001 0.000 0.360 164 c C 1.350 175.453 174.090 0.023 0.000 1.351 164 c CA -0.424 55.923 56.329 0.030 0.000 2.408 164 c CB 1.224 43.756 42.510 0.037 0.000 2.517 164 c HN 0.400 nan 8.230 nan 0.000 0.696 165 V N 3.860 123.804 119.914 0.050 0.000 2.385 165 V HA 0.231 4.352 4.120 0.001 0.000 0.269 165 V C -1.985 174.230 176.094 0.201 0.000 1.043 165 V CA -0.916 61.442 62.300 0.097 0.000 0.906 165 V CB 0.789 32.697 31.823 0.141 0.000 0.995 165 V HN 0.781 nan 8.190 nan 0.000 0.467 166 P HA 0.240 nan 4.420 nan 0.000 0.271 166 P C -0.295 177.300 177.300 0.491 0.000 1.218 166 P CA -0.138 63.175 63.100 0.355 0.000 0.780 166 P CB 0.548 32.468 31.700 0.367 0.000 0.901 167 I N 1.754 122.547 120.570 0.372 0.000 2.416 167 I HA 0.236 4.407 4.170 0.001 0.000 0.288 167 I C 1.373 177.575 176.117 0.142 0.000 1.051 167 I CA -0.166 61.288 61.300 0.257 0.000 1.375 167 I CB 0.585 38.715 38.000 0.217 0.000 1.407 167 I HN 0.363 nan 8.210 nan 0.000 0.516 168 G N 3.673 112.417 108.800 -0.094 0.000 2.483 168 G HA2 0.170 4.131 3.960 0.001 0.000 0.248 168 G HA3 0.170 4.131 3.960 0.001 0.000 0.248 168 G C 0.090 174.696 174.900 -0.489 0.000 1.248 168 G CA -0.233 44.486 45.100 -0.636 0.000 0.838 168 G HN 0.846 nan 8.290 nan 0.000 0.566 169 E N -1.601 118.185 120.200 -0.690 0.000 2.252 169 E HA -0.117 4.234 4.350 0.001 0.000 0.218 169 E C 0.280 176.755 176.600 -0.209 0.000 1.253 169 E CA 0.401 56.568 56.400 -0.388 0.000 0.705 169 E CB -1.478 28.051 29.700 -0.284 0.000 1.172 169 E HN 0.970 nan 8.360 nan 0.000 0.369 170 A N 0.067 122.798 122.820 -0.148 0.000 2.594 170 A HA 0.927 5.247 4.320 0.001 0.000 0.291 170 A C 0.346 177.971 177.584 0.068 0.000 1.105 170 A CA 0.084 52.095 52.037 -0.043 0.000 0.694 170 A CB 1.836 20.843 19.000 0.012 0.000 1.291 170 A HN 0.980 nan 8.150 nan 0.000 0.410 171 G N -0.063 108.743 108.800 0.010 0.000 2.661 171 G HA2 0.076 4.036 3.960 0.001 0.000 0.685 171 G HA3 0.076 4.036 3.960 0.001 0.000 0.685 171 G C -0.534 174.519 174.900 0.255 0.000 1.298 171 G CA 0.099 45.332 45.100 0.221 0.000 0.855 171 G HN 0.805 nan 8.290 nan 0.000 0.560 172 D N -0.298 120.363 120.400 0.435 0.000 2.319 172 D HA 0.227 4.868 4.640 0.001 0.000 0.230 172 D C 0.843 176.924 176.300 -0.365 0.000 1.094 172 D CA 0.648 54.605 54.000 -0.071 0.000 0.856 172 D CB -0.019 40.582 40.800 -0.331 0.000 0.915 172 D HN 0.270 nan 8.370 nan 0.000 0.517 173 F N -0.355 119.695 119.950 0.167 0.000 2.814 173 F HA 0.300 4.827 4.527 0.001 0.000 0.326 173 F C 1.521 177.399 175.800 0.129 0.000 1.159 173 F CA -0.624 57.457 58.000 0.135 0.000 1.234 173 F CB 0.807 39.905 39.000 0.164 0.000 1.016 173 F HN -0.057 nan 8.300 nan 0.000 0.510 174 G N 0.633 109.539 108.800 0.177 0.000 2.203 174 G HA2 -0.182 3.778 3.960 0.001 0.000 0.263 174 G HA3 -0.182 3.778 3.960 0.001 0.000 0.263 174 G C 0.766 175.717 174.900 0.085 0.000 1.012 174 G CA 0.437 45.594 45.100 0.095 0.000 0.749 174 G HN 0.788 nan 8.290 nan 0.000 0.512 175 G N -1.619 107.279 108.800 0.164 0.000 3.088 175 G HA2 0.538 4.499 3.960 0.001 0.000 0.197 175 G HA3 0.538 4.499 3.960 0.001 0.000 0.197 175 G C -0.178 174.685 174.900 -0.063 0.000 1.611 175 G CA -0.160 45.016 45.100 0.126 0.000 0.771 175 G HN 0.309 nan 8.290 nan 0.000 0.789 176 W N -0.403 121.064 121.300 0.278 0.000 2.706 176 W HA 0.692 5.353 4.660 0.001 0.000 0.346 176 W C -1.518 175.235 176.519 0.389 0.000 1.071 176 W CA -0.681 56.834 57.345 0.284 0.000 1.206 176 W CB 2.140 31.754 29.460 0.257 0.000 1.413 176 W HN 0.239 nan 8.180 nan 0.000 0.542 177 F N 2.127 122.273 119.950 0.328 0.000 2.561 177 F HA 0.468 4.995 4.527 0.001 0.000 0.313 177 F C -0.998 174.903 175.800 0.167 0.000 1.126 177 F CA -0.913 57.158 58.000 0.118 0.000 0.918 177 F CB 0.908 39.861 39.000 -0.078 0.000 1.199 177 F HN 0.199 nan 8.300 nan 0.000 0.444 178 C N 9.616 128.559 119.300 -0.595 0.000 2.303 178 C HA 0.441 4.901 4.460 0.001 0.000 0.341 178 C C -1.017 173.437 174.990 -0.893 0.000 1.244 178 C CA -1.719 57.043 59.018 -0.426 0.000 1.765 178 C CB 0.498 28.175 27.740 -0.105 0.000 2.379 178 C HN 0.763 nan 8.230 nan 0.000 0.530 179 P HA -0.013 nan 4.420 nan 0.000 0.229 179 P C 1.461 178.658 177.300 -0.173 0.000 1.160 179 P CA 1.127 64.125 63.100 -0.171 0.000 0.777 179 P CB -0.042 31.702 31.700 0.073 0.000 0.814 180 c N -0.694 117.775 118.600 -0.218 0.000 2.436 180 c HA -0.079 4.492 4.570 0.001 0.000 0.277 180 c C 1.966 175.641 174.090 -0.692 0.000 1.241 180 c CA 1.249 57.354 56.329 -0.372 0.000 1.721 180 c CB -2.041 40.314 42.510 -0.259 0.000 2.043 180 c HN 0.399 nan 8.230 nan 0.000 0.472 181 H N -1.844 117.220 119.070 -0.010 0.000 3.182 181 H HA 0.362 4.919 4.556 0.001 0.000 0.254 181 H C 1.093 176.381 175.328 -0.067 0.000 1.197 181 H CA 0.597 56.643 56.048 -0.003 0.000 1.061 181 H CB 0.003 29.792 29.762 0.044 0.000 1.722 181 H HN 0.401 nan 8.280 nan 0.000 0.662 182 G N 1.155 109.881 108.800 -0.123 0.000 2.291 182 G HA2 -0.269 3.691 3.960 0.001 0.000 0.271 182 G HA3 -0.269 3.691 3.960 0.001 0.000 0.271 182 G C -0.283 174.578 174.900 -0.066 0.000 1.099 182 G CA 0.208 45.237 45.100 -0.118 0.000 0.919 182 G HN 0.291 nan 8.290 nan 0.000 0.496 183 S N 0.031 115.598 115.700 -0.223 0.000 2.480 183 S HA 0.589 5.060 4.470 0.001 0.000 0.286 183 S C -0.100 174.381 174.600 -0.199 0.000 1.180 183 S CA -0.486 57.617 58.200 -0.161 0.000 1.075 183 S CB 0.779 63.863 63.200 -0.193 0.000 0.996 183 S HN 0.479 nan 8.310 nan 0.000 0.487 184 H N 1.533 120.509 119.070 -0.156 0.000 2.467 184 H HA 0.488 5.045 4.556 0.001 0.000 0.326 184 H C -1.087 174.093 175.328 -0.247 0.000 1.094 184 H CA -0.160 55.917 56.048 0.048 0.000 1.253 184 H CB 0.525 30.459 29.762 0.288 0.000 1.439 184 H HN 0.525 nan 8.280 nan 0.000 0.479 185 Y N 1.075 121.560 120.300 0.309 0.000 2.485 185 Y HA 0.218 4.768 4.550 0.001 0.000 0.345 185 Y C 0.193 176.305 175.900 0.352 0.000 0.998 185 Y CA -1.112 57.136 58.100 0.246 0.000 1.059 185 Y CB 1.260 39.876 38.460 0.260 0.000 1.234 185 Y HN 0.700 nan 8.280 nan 0.000 0.461 186 D N 0.444 121.093 120.400 0.414 0.000 2.478 186 D HA 0.077 4.718 4.640 0.001 0.000 0.274 186 D C 0.672 177.252 176.300 0.466 0.000 1.234 186 D CA -0.471 53.772 54.000 0.404 0.000 1.069 186 D CB 0.594 41.563 40.800 0.281 0.000 1.113 186 D HN 0.418 nan 8.370 nan 0.000 0.571 187 I N -0.643 120.146 120.570 0.366 0.000 3.241 187 I HA -0.057 4.114 4.170 0.001 0.000 0.280 187 I C 1.362 177.682 176.117 0.337 0.000 1.320 187 I CA 0.914 62.437 61.300 0.372 0.000 1.413 187 I CB -0.723 37.415 38.000 0.230 0.000 1.060 187 I HN 0.385 nan 8.210 nan 0.000 0.500 188 S N -0.498 115.368 115.700 0.276 0.000 2.603 188 S HA 0.348 4.819 4.470 0.001 0.000 0.232 188 S C 1.324 176.003 174.600 0.131 0.000 1.016 188 S CA 0.320 58.629 58.200 0.182 0.000 0.976 188 S CB -0.141 63.143 63.200 0.140 0.000 0.921 188 S HN 0.631 nan 8.310 nan 0.000 0.516 189 G N 2.065 110.971 108.800 0.178 0.000 2.147 189 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 189 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 189 G C -0.131 174.878 174.900 0.181 0.000 1.005 189 G CA 0.009 45.139 45.100 0.050 0.000 0.713 189 G HN 0.553 nan 8.290 nan 0.000 0.515 190 R N -0.772 119.873 120.500 0.241 0.000 2.457 190 R HA 0.612 4.952 4.340 0.001 0.000 0.284 190 R C 0.307 176.735 176.300 0.212 0.000 1.024 190 R CA -1.031 55.193 56.100 0.207 0.000 1.025 190 R CB 1.228 31.590 30.300 0.103 0.000 1.063 190 R HN 0.208 nan 8.270 nan 0.000 0.493 191 I N 2.482 123.111 120.570 0.098 0.000 2.517 191 I HA -0.006 4.165 4.170 0.001 0.000 0.285 191 I C 0.649 176.612 176.117 -0.257 0.000 1.106 191 I CA 0.450 61.612 61.300 -0.229 0.000 1.402 191 I CB 0.440 38.334 38.000 -0.177 0.000 1.399 191 I HN 0.545 nan 8.210 nan 0.000 0.535 192 R N 5.503 125.749 120.500 -0.425 0.000 2.257 192 R HA 0.308 4.649 4.340 0.001 0.000 0.195 192 R C 0.061 176.062 176.300 -0.498 0.000 0.921 192 R CA 0.160 55.898 56.100 -0.604 0.000 1.069 192 R CB 0.026 29.497 30.300 -1.382 0.000 1.115 192 R HN 0.589 nan 8.270 nan 0.000 0.571 193 K N -0.679 119.509 120.400 -0.354 0.000 2.562 193 K HA 0.437 4.758 4.320 0.001 0.000 0.267 193 K C -1.097 175.471 176.600 -0.053 0.000 0.938 193 K CA 0.114 56.316 56.287 -0.142 0.000 0.840 193 K CB 2.020 34.486 32.500 -0.058 0.000 1.390 193 K HN 0.204 nan 8.250 nan 0.000 0.428 194 G N 2.439 111.218 108.800 -0.036 0.000 2.462 194 G HA2 -0.078 3.883 3.960 0.001 0.000 0.685 194 G HA3 -0.078 3.883 3.960 0.001 0.000 0.685 194 G C -2.414 172.407 174.900 -0.131 0.000 1.295 194 G CA -0.446 44.624 45.100 -0.051 0.000 0.941 194 G HN 0.418 nan 8.290 nan 0.000 0.554 195 P HA 0.262 nan 4.420 nan 0.000 0.233 195 P C 1.063 178.234 177.300 -0.216 0.000 1.167 195 P CA 1.347 64.260 63.100 -0.313 0.000 0.770 195 P CB 0.038 31.341 31.700 -0.661 0.000 0.837 196 A N 2.623 125.359 122.820 -0.141 0.000 2.520 196 A HA 0.210 4.531 4.320 0.001 0.000 0.245 196 A C -1.017 176.567 177.584 0.000 0.000 1.072 196 A CA -0.809 51.246 52.037 0.030 0.000 0.761 196 A CB -0.177 18.867 19.000 0.073 0.000 1.004 196 A HN 0.115 nan 8.150 nan 0.000 0.499 197 P HA 0.133 nan 4.420 nan 0.000 0.234 197 P C 0.003 177.322 177.300 0.031 0.000 1.175 197 P CA 0.648 63.762 63.100 0.024 0.000 0.801 197 P CB 0.237 31.957 31.700 0.034 0.000 0.891 198 L N -0.452 120.810 121.223 0.065 0.000 2.301 198 L HA 0.440 4.781 4.340 0.001 0.000 0.264 198 L C 0.295 177.254 176.870 0.148 0.000 1.016 198 L CA -1.314 53.572 54.840 0.076 0.000 0.821 198 L CB 1.054 43.146 42.059 0.056 0.000 1.346 198 L HN -0.263 nan 8.230 nan 0.000 0.429 199 N N 0.861 119.633 118.700 0.120 0.000 2.467 199 N HA 0.340 5.080 4.740 0.001 0.000 0.262 199 N C -0.493 175.060 175.510 0.072 0.000 1.234 199 N CA -0.439 52.709 53.050 0.163 0.000 0.952 199 N CB 0.694 39.237 38.487 0.094 0.000 1.158 199 N HN 0.397 nan 8.380 nan 0.000 0.463 200 L N 0.710 121.906 121.223 -0.045 0.000 2.540 200 L HA -0.030 4.311 4.340 0.001 0.000 0.276 200 L C 1.337 178.125 176.870 -0.136 0.000 1.212 200 L CA 0.323 55.028 54.840 -0.226 0.000 0.893 200 L CB -0.009 41.775 42.059 -0.459 0.000 1.138 200 L HN 0.495 nan 8.230 nan 0.000 0.491 201 E N 2.933 123.060 120.200 -0.122 0.000 2.398 201 E HA 0.150 4.501 4.350 0.001 0.000 0.263 201 E C -0.931 175.618 176.600 -0.085 0.000 1.046 201 E CA -0.560 55.796 56.400 -0.073 0.000 0.908 201 E CB 0.778 30.448 29.700 -0.051 0.000 0.963 201 E HN 0.320 nan 8.360 nan 0.000 0.431 202 I N 6.908 127.454 120.570 -0.039 0.000 2.330 202 I HA 0.259 4.429 4.170 0.001 0.000 0.289 202 I C -1.828 174.282 176.117 -0.012 0.000 1.001 202 I CA -1.848 59.438 61.300 -0.022 0.000 1.193 202 I CB 1.255 39.282 38.000 0.045 0.000 1.345 202 I HN 0.491 nan 8.210 nan 0.000 0.461 203 P HA 0.404 nan 4.420 nan 0.000 0.279 203 P C -0.860 176.423 177.300 -0.029 0.000 1.276 203 P CA -0.632 62.395 63.100 -0.122 0.000 0.801 203 P CB 0.938 32.425 31.700 -0.355 0.000 1.127 204 A N 1.170 123.922 122.820 -0.113 0.000 2.388 204 A HA 0.544 4.864 4.320 0.001 0.000 0.257 204 A C -0.654 176.897 177.584 -0.054 0.000 1.095 204 A CA 0.020 52.011 52.037 -0.077 0.000 0.791 204 A CB -0.610 18.334 19.000 -0.094 0.000 1.029 204 A HN 0.666 nan 8.150 nan 0.000 0.489 205 Y N -1.110 119.043 120.300 -0.245 0.000 2.573 205 Y HA 0.727 5.278 4.550 0.001 0.000 0.328 205 Y C -1.007 174.729 175.900 -0.274 0.000 1.170 205 Y CA -1.156 56.758 58.100 -0.310 0.000 1.078 205 Y CB 0.564 38.790 38.460 -0.390 0.000 1.341 205 Y HN 0.601 nan 8.280 nan 0.000 0.459 206 E N 1.899 121.949 120.200 -0.250 0.000 2.378 206 E HA 0.701 5.051 4.350 0.001 0.000 0.265 206 E C -1.769 174.648 176.600 -0.304 0.000 0.932 206 E CA -0.747 55.513 56.400 -0.234 0.000 0.795 206 E CB 2.110 31.741 29.700 -0.115 0.000 1.296 206 E HN 0.515 nan 8.360 nan 0.000 0.438 207 F N 0.447 120.373 119.950 -0.041 0.000 2.523 207 F HA 0.463 4.990 4.527 0.001 0.000 0.329 207 F C -0.090 175.688 175.800 -0.036 0.000 1.061 207 F CA -0.419 57.561 58.000 -0.033 0.000 0.967 207 F CB 1.523 40.511 39.000 -0.020 0.000 1.218 207 F HN 0.150 nan 8.300 nan 0.000 0.480 208 D N 1.499 122.003 120.400 0.173 0.000 2.752 208 D HA 0.346 4.986 4.640 0.001 0.000 0.242 208 D C 0.412 176.757 176.300 0.074 0.000 1.295 208 D CA 0.529 54.579 54.000 0.085 0.000 0.846 208 D CB 1.145 41.962 40.800 0.030 0.000 1.454 208 D HN 0.750 nan 8.370 nan 0.000 0.535 209 G N 2.580 111.429 108.800 0.081 0.000 2.557 209 G HA2 -0.333 3.627 3.960 0.001 0.000 0.292 209 G HA3 -0.333 3.627 3.960 0.001 0.000 0.292 209 G C 0.693 175.634 174.900 0.068 0.000 1.162 209 G CA 0.350 45.485 45.100 0.058 0.000 0.964 209 G HN 0.415 nan 8.290 nan 0.000 0.541 210 D N 2.102 122.531 120.400 0.048 0.000 2.348 210 D HA 0.103 4.743 4.640 0.001 0.000 0.211 210 D C 1.081 177.378 176.300 -0.005 0.000 0.998 210 D CA 1.206 55.230 54.000 0.039 0.000 0.873 210 D CB 0.114 40.938 40.800 0.040 0.000 0.925 210 D HN 0.599 nan 8.370 nan 0.000 0.524 211 K N 0.553 120.951 120.400 -0.003 0.000 2.208 211 K HA 0.494 4.815 4.320 0.001 0.000 0.247 211 K C -0.513 176.040 176.600 -0.078 0.000 0.953 211 K CA -0.852 55.400 56.287 -0.059 0.000 0.837 211 K CB 2.801 35.271 32.500 -0.050 0.000 1.131 211 K HN -0.217 nan 8.250 nan 0.000 0.431 212 V N 2.786 122.579 119.914 -0.202 0.000 2.667 212 V HA 0.495 4.615 4.120 0.001 0.000 0.308 212 V C -0.620 175.317 176.094 -0.261 0.000 1.048 212 V CA -1.171 60.919 62.300 -0.351 0.000 0.928 212 V CB 1.341 32.809 31.823 -0.591 0.000 1.004 212 V HN 0.846 nan 8.190 nan 0.000 0.444 213 I N 7.222 127.642 120.570 -0.251 0.000 2.460 213 I HA 0.478 4.649 4.170 0.001 0.000 0.277 213 I C -0.870 175.122 176.117 -0.209 0.000 1.057 213 I CA -0.467 60.724 61.300 -0.180 0.000 1.179 213 I CB 1.189 39.119 38.000 -0.116 0.000 1.329 213 I HN 0.447 nan 8.210 nan 0.000 0.478 214 V N 7.064 126.814 119.914 -0.274 0.000 2.583 214 V HA 0.875 4.996 4.120 0.001 0.000 0.287 214 V C 0.838 176.597 176.094 -0.559 0.000 1.051 214 V CA 0.461 62.504 62.300 -0.428 0.000 1.010 214 V CB 0.490 31.990 31.823 -0.538 0.000 0.988 214 V HN 0.987 nan 8.190 nan 0.000 0.478 215 G N 0.000 108.390 108.800 -0.683 0.000 5.446 215 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 215 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 215 G CA 0.000 44.831 45.100 -0.449 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925