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 3cx5_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 0.025 0.000 0.988 31 K CA 0.000 56.297 56.287 0.017 0.000 0.838 31 K CB 0.000 32.505 32.500 0.008 0.000 1.064 32 S N 1.530 117.258 115.700 0.047 0.000 2.533 32 S HA 0.024 4.495 4.470 0.001 0.000 0.282 32 S C 1.355 175.983 174.600 0.046 0.000 1.304 32 S CA 0.436 58.684 58.200 0.079 0.000 1.063 32 S CB 0.675 63.961 63.200 0.143 0.000 0.881 32 S HN 0.621 nan 8.310 nan 0.000 0.493 33 T N 3.115 117.655 114.554 -0.024 0.000 3.007 33 T HA -0.066 4.285 4.350 0.001 0.000 0.270 33 T C 1.163 175.769 174.700 -0.157 0.000 1.107 33 T CA 0.965 62.992 62.100 -0.121 0.000 1.118 33 T CB -0.493 68.248 68.868 -0.212 0.000 0.889 33 T HN 0.744 nan 8.240 nan 0.000 0.506 34 Y N 1.588 121.898 120.300 0.017 0.000 2.516 34 Y HA 0.269 4.820 4.550 0.001 0.000 0.291 34 Y C 1.559 177.473 175.900 0.023 0.000 1.131 34 Y CA -0.075 58.036 58.100 0.019 0.000 1.281 34 Y CB -0.080 38.389 38.460 0.014 0.000 1.013 34 Y HN 0.074 nan 8.280 nan 0.000 0.554 35 R N 1.121 121.709 120.500 0.147 0.000 2.593 35 R HA 0.182 4.523 4.340 0.001 0.000 0.282 35 R C -0.202 176.140 176.300 0.070 0.000 1.300 35 R CA -0.157 56.002 56.100 0.098 0.000 1.221 35 R CB -0.028 30.316 30.300 0.073 0.000 1.157 35 R HN 0.001 nan 8.270 nan 0.000 0.555 36 T N 5.003 119.610 114.554 0.087 0.000 2.934 36 T HA 0.057 4.408 4.350 0.001 0.000 0.306 36 T C -1.277 173.474 174.700 0.085 0.000 1.042 36 T CA -0.834 61.329 62.100 0.106 0.000 1.145 36 T CB 0.300 69.255 68.868 0.146 0.000 0.982 36 T HN 0.384 nan 8.240 nan 0.000 0.544 37 P HA 0.053 nan 4.420 nan 0.000 0.271 37 P C -0.187 177.047 177.300 -0.110 0.000 1.244 37 P CA -0.619 62.432 63.100 -0.083 0.000 0.793 37 P CB 0.560 32.138 31.700 -0.202 0.000 0.984 38 N N 0.505 119.098 118.700 -0.177 0.000 2.458 38 N HA 0.075 4.815 4.740 0.001 0.000 0.270 38 N C -0.562 174.796 175.510 -0.253 0.000 1.102 38 N CA -0.172 52.809 53.050 -0.115 0.000 0.967 38 N CB 0.106 38.549 38.487 -0.073 0.000 1.078 38 N HN 0.255 nan 8.380 nan 0.000 0.471 39 F N 1.262 121.209 119.950 -0.004 0.000 2.729 39 F HA 0.222 4.749 4.527 0.001 0.000 0.315 39 F C 1.369 177.164 175.800 -0.009 0.000 1.102 39 F CA -0.571 57.425 58.000 -0.007 0.000 1.204 39 F CB 0.606 39.602 39.000 -0.007 0.000 1.052 39 F HN 0.421 nan 8.300 nan 0.000 0.551 40 D N 1.005 121.486 120.400 0.134 0.000 2.190 40 D HA -0.208 4.432 4.640 0.001 0.000 0.200 40 D C 1.904 178.237 176.300 0.054 0.000 0.992 40 D CA 1.769 55.816 54.000 0.078 0.000 0.854 40 D CB -0.291 40.536 40.800 0.044 0.000 0.936 40 D HN 0.433 nan 8.370 nan 0.000 0.462 41 D N 0.323 120.748 120.400 0.042 0.000 2.263 41 D HA -0.109 4.531 4.640 0.001 0.000 0.208 41 D C 1.734 178.055 176.300 0.035 0.000 0.971 41 D CA 0.630 54.645 54.000 0.025 0.000 0.867 41 D CB -0.118 40.687 40.800 0.007 0.000 0.929 41 D HN 0.199 nan 8.370 nan 0.000 0.492 42 V N 0.071 120.026 119.914 0.069 0.000 3.570 42 V HA 0.150 4.270 4.120 0.001 0.000 0.257 42 V C 1.305 177.425 176.094 0.043 0.000 1.272 42 V CA -0.245 62.093 62.300 0.062 0.000 1.079 42 V CB 0.241 32.125 31.823 0.103 0.000 0.829 42 V HN 0.066 nan 8.190 nan 0.000 0.454 43 L N 2.893 124.150 121.223 0.057 0.000 2.410 43 L HA 0.214 4.555 4.340 0.001 0.000 0.273 43 L C 0.699 177.569 176.870 0.000 0.000 1.152 43 L CA 0.100 54.954 54.840 0.022 0.000 0.855 43 L CB 0.546 42.627 42.059 0.037 0.000 1.129 43 L HN 0.357 nan 8.230 nan 0.000 0.463 44 K N 2.881 123.268 120.400 -0.021 0.000 2.202 44 K HA 0.248 4.569 4.320 0.001 0.000 0.264 44 K C -0.160 176.426 176.600 -0.023 0.000 1.010 44 K CA -0.708 55.560 56.287 -0.032 0.000 0.940 44 K CB 1.406 33.875 32.500 -0.052 0.000 0.983 44 K HN 0.492 nan 8.250 nan 0.000 0.475 45 E N 1.071 121.257 120.200 -0.022 0.000 2.397 45 E HA -0.022 4.328 4.350 0.001 0.000 0.254 45 E C 0.054 176.644 176.600 -0.018 0.000 1.231 45 E CA -0.477 55.914 56.400 -0.016 0.000 0.954 45 E CB 0.519 30.211 29.700 -0.014 0.000 1.024 45 E HN 0.592 nan 8.360 nan 0.000 0.481 46 N N 2.554 121.247 118.700 -0.012 0.000 2.530 46 N HA -0.059 4.682 4.740 0.001 0.000 0.216 46 N C 0.174 175.677 175.510 -0.012 0.000 1.315 46 N CA 0.003 53.046 53.050 -0.012 0.000 0.858 46 N CB -0.161 38.321 38.487 -0.008 0.000 1.138 46 N HN 0.348 nan 8.380 nan 0.000 0.473 47 N N 0.934 119.624 118.700 -0.015 0.000 2.051 47 N HA -0.107 4.634 4.740 0.001 0.000 0.192 47 N C 0.229 175.732 175.510 -0.011 0.000 1.049 47 N CA 1.354 54.396 53.050 -0.014 0.000 0.845 47 N CB 0.070 38.546 38.487 -0.019 0.000 1.031 47 N HN 0.297 nan 8.380 nan 0.000 0.425 48 D N -1.819 118.572 120.400 -0.015 0.000 2.966 48 D HA 0.419 5.060 4.640 0.001 0.000 0.222 48 D C -0.551 175.739 176.300 -0.017 0.000 1.292 48 D CA -0.479 53.515 54.000 -0.010 0.000 0.907 48 D CB 1.491 42.291 40.800 -0.000 0.000 1.621 48 D HN 0.079 nan 8.370 nan 0.000 0.557 49 A N 2.900 125.711 122.820 -0.016 0.000 2.209 49 A HA 0.018 4.339 4.320 0.001 0.000 0.212 49 A C 1.015 178.583 177.584 -0.028 0.000 1.158 49 A CA 0.813 52.836 52.037 -0.023 0.000 0.742 49 A CB 0.090 19.080 19.000 -0.018 0.000 0.790 49 A HN 0.497 nan 8.150 nan 0.000 0.472 50 D N -1.038 119.352 120.400 -0.018 0.000 2.398 50 D HA 0.074 4.715 4.640 0.001 0.000 0.210 50 D C 1.498 177.797 176.300 -0.001 0.000 1.094 50 D CA 0.068 54.056 54.000 -0.020 0.000 0.839 50 D CB 0.201 40.998 40.800 -0.005 0.000 0.963 50 D HN 0.121 nan 8.370 nan 0.000 0.506 51 K N 0.683 121.087 120.400 0.007 0.000 2.032 51 K HA -0.065 4.255 4.320 0.001 0.000 0.209 51 K C 2.033 178.659 176.600 0.042 0.000 1.048 51 K CA 1.232 57.547 56.287 0.047 0.000 0.927 51 K CB -0.720 31.752 32.500 -0.046 0.000 0.712 51 K HN 0.197 nan 8.250 nan 0.000 0.441 52 G N 1.420 110.189 108.800 -0.052 0.000 2.418 52 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 52 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 52 G C 1.713 176.573 174.900 -0.067 0.000 1.158 52 G CA 0.957 46.018 45.100 -0.066 0.000 0.771 52 G HN 0.321 nan 8.290 nan 0.000 0.545 53 R N 0.301 120.712 120.500 -0.148 0.000 2.073 53 R HA -0.059 4.281 4.340 0.001 0.000 0.234 53 R C 2.706 178.799 176.300 -0.346 0.000 1.134 53 R CA 1.822 57.689 56.100 -0.388 0.000 0.952 53 R CB -0.421 29.660 30.300 -0.364 0.000 0.850 53 R HN 0.320 nan 8.270 nan 0.000 0.433 54 S N -0.214 115.445 115.700 -0.070 0.000 2.382 54 S HA -0.144 4.327 4.470 0.001 0.000 0.228 54 S C 1.671 176.338 174.600 0.111 0.000 1.027 54 S CA 1.278 59.505 58.200 0.046 0.000 0.991 54 S CB -0.379 62.858 63.200 0.062 0.000 0.823 54 S HN 0.408 nan 8.310 nan 0.000 0.469 55 Y N 1.566 121.867 120.300 0.002 0.000 2.163 55 Y HA -0.118 4.433 4.550 0.001 0.000 0.288 55 Y C 2.720 178.694 175.900 0.125 0.000 1.136 55 Y CA 0.889 59.026 58.100 0.061 0.000 1.147 55 Y CB -0.514 37.954 38.460 0.014 0.000 0.987 55 Y HN 0.274 nan 8.280 nan 0.000 0.509 56 A N -0.411 122.530 122.820 0.202 0.000 1.877 56 A HA -0.217 4.104 4.320 0.001 0.000 0.216 56 A C 1.819 179.583 177.584 0.300 0.000 1.186 56 A CA 1.678 53.819 52.037 0.173 0.000 0.620 56 A CB -1.166 17.865 19.000 0.052 0.000 0.822 56 A HN 0.515 nan 8.150 nan 0.000 0.443 57 Y N -1.713 118.654 120.300 0.111 0.000 2.352 57 Y HA -0.071 4.480 4.550 0.001 0.000 0.292 57 Y C 2.050 177.993 175.900 0.072 0.000 1.136 57 Y CA 0.211 58.355 58.100 0.074 0.000 1.227 57 Y CB -1.087 37.413 38.460 0.068 0.000 0.991 57 Y HN 0.480 nan 8.280 nan 0.000 0.545 58 F N -0.196 119.838 119.950 0.139 0.000 2.163 58 F HA -0.180 4.347 4.527 0.001 0.000 0.297 58 F C 2.091 177.914 175.800 0.038 0.000 1.094 58 F CA 1.159 59.183 58.000 0.040 0.000 1.290 58 F CB -0.192 38.777 39.000 -0.052 0.000 1.017 58 F HN -0.154 nan 8.300 nan 0.000 0.483 59 M N -0.030 119.648 119.600 0.130 0.000 2.065 59 M HA -0.172 4.309 4.480 0.001 0.000 0.259 59 M C 2.295 178.565 176.300 -0.051 0.000 1.069 59 M CA 1.331 56.654 55.300 0.039 0.000 1.110 59 M CB -1.501 31.185 32.600 0.143 0.000 1.328 59 M HN 0.089 nan 8.290 nan 0.000 0.405 60 V N 0.290 120.214 119.914 0.016 0.000 2.343 60 V HA -0.192 3.929 4.120 0.001 0.000 0.247 60 V C 2.631 178.676 176.094 -0.082 0.000 1.051 60 V CA 2.092 64.386 62.300 -0.009 0.000 1.036 60 V CB -1.531 30.316 31.823 0.041 0.000 0.654 60 V HN 0.594 nan 8.190 nan 0.000 0.451 61 G N -0.604 108.123 108.800 -0.122 0.000 2.402 61 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 61 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 61 G C 1.757 176.517 174.900 -0.232 0.000 1.162 61 G CA 0.965 45.964 45.100 -0.167 0.000 0.777 61 G HN 0.602 nan 8.290 nan 0.000 0.539 62 A N 0.312 122.900 122.820 -0.386 0.000 1.930 62 A HA 0.096 4.417 4.320 0.001 0.000 0.217 62 A C 2.328 179.799 177.584 -0.188 0.000 1.175 62 A CA 1.782 53.601 52.037 -0.363 0.000 0.627 62 A CB -0.347 18.317 19.000 -0.560 0.000 0.815 62 A HN 0.406 nan 8.150 nan 0.000 0.443 63 M N -0.344 119.169 119.600 -0.145 0.000 2.132 63 M HA -0.072 4.408 4.480 0.001 0.000 0.263 63 M C 2.054 178.313 176.300 -0.069 0.000 1.065 63 M CA 1.765 57.017 55.300 -0.080 0.000 1.122 63 M CB -0.349 32.221 32.600 -0.050 0.000 1.365 63 M HN 0.409 nan 8.290 nan 0.000 0.411 64 G N 0.919 109.672 108.800 -0.078 0.000 2.422 64 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 64 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 64 G C 1.374 176.237 174.900 -0.062 0.000 1.146 64 G CA 0.574 45.636 45.100 -0.064 0.000 0.769 64 G HN 0.412 nan 8.290 nan 0.000 0.547 65 L N 0.695 121.870 121.223 -0.080 0.000 1.976 65 L HA 0.069 4.410 4.340 0.001 0.000 0.209 65 L C 2.794 179.632 176.870 -0.052 0.000 1.071 65 L CA 1.617 56.415 54.840 -0.070 0.000 0.746 65 L CB -1.112 40.891 42.059 -0.093 0.000 0.890 65 L HN 0.242 nan 8.230 nan 0.000 0.432 66 L N -0.639 120.550 121.223 -0.056 0.000 2.131 66 L HA -0.173 4.168 4.340 0.001 0.000 0.210 66 L C 2.490 179.344 176.870 -0.026 0.000 1.092 66 L CA 1.080 55.898 54.840 -0.038 0.000 0.759 66 L CB -0.566 41.471 42.059 -0.037 0.000 0.903 66 L HN 0.234 nan 8.230 nan 0.000 0.435 67 S N -0.696 114.986 115.700 -0.029 0.000 2.383 67 S HA -0.138 4.332 4.470 0.001 0.000 0.227 67 S C 2.228 176.820 174.600 -0.015 0.000 1.026 67 S CA 1.395 59.584 58.200 -0.018 0.000 0.981 67 S CB -0.066 63.122 63.200 -0.020 0.000 0.818 67 S HN 0.350 nan 8.310 nan 0.000 0.472 68 S N 1.761 117.449 115.700 -0.021 0.000 2.368 68 S HA -0.010 4.461 4.470 0.001 0.000 0.224 68 S C 2.271 176.865 174.600 -0.011 0.000 1.029 68 S CA 0.966 59.156 58.200 -0.017 0.000 0.988 68 S CB -0.466 62.720 63.200 -0.023 0.000 0.838 68 S HN 0.604 nan 8.310 nan 0.000 0.462 69 A N 1.487 124.298 122.820 -0.014 0.000 1.898 69 A HA 0.107 4.428 4.320 0.001 0.000 0.216 69 A C 2.310 179.891 177.584 -0.004 0.000 1.181 69 A CA 1.668 53.699 52.037 -0.011 0.000 0.620 69 A CB -1.364 17.627 19.000 -0.014 0.000 0.819 69 A HN 0.511 nan 8.150 nan 0.000 0.442 70 G N -0.429 108.369 108.800 -0.004 0.000 2.421 70 G HA2 0.011 3.971 3.960 0.001 0.000 0.216 70 G HA3 0.011 3.971 3.960 0.001 0.000 0.216 70 G C 1.772 176.681 174.900 0.015 0.000 1.171 70 G CA 1.453 46.555 45.100 0.003 0.000 0.775 70 G HN 0.780 nan 8.290 nan 0.000 0.543 71 A N 0.762 123.591 122.820 0.014 0.000 1.908 71 A HA -0.058 4.263 4.320 0.001 0.000 0.218 71 A C 2.215 179.818 177.584 0.031 0.000 1.181 71 A CA 2.242 54.294 52.037 0.025 0.000 0.627 71 A CB -0.460 18.547 19.000 0.012 0.000 0.818 71 A HN 0.424 nan 8.150 nan 0.000 0.445 72 K N -0.257 120.153 120.400 0.017 0.000 2.026 72 K HA -0.117 4.203 4.320 0.001 0.000 0.208 72 K C 2.197 178.810 176.600 0.022 0.000 1.048 72 K CA 1.690 57.988 56.287 0.017 0.000 0.929 72 K CB -0.219 32.284 32.500 0.005 0.000 0.713 72 K HN 0.407 nan 8.250 nan 0.000 0.439 73 S N 0.070 115.779 115.700 0.014 0.000 2.382 73 S HA -0.111 4.359 4.470 0.001 0.000 0.228 73 S C 1.843 176.451 174.600 0.013 0.000 1.027 73 S CA 1.723 59.926 58.200 0.005 0.000 0.991 73 S CB -0.328 62.868 63.200 -0.006 0.000 0.823 73 S HN 0.454 nan 8.310 nan 0.000 0.469 74 T N 2.025 116.605 114.554 0.044 0.000 2.737 74 T HA -0.043 4.307 4.350 0.001 0.000 0.265 74 T C 1.968 176.798 174.700 0.216 0.000 1.038 74 T CA 1.186 63.346 62.100 0.100 0.000 1.144 74 T CB -0.445 68.512 68.868 0.149 0.000 0.866 74 T HN 0.175 nan 8.240 nan 0.000 0.434 75 V N 1.695 121.713 119.914 0.174 0.000 2.332 75 V HA -0.198 3.923 4.120 0.001 0.000 0.248 75 V C 2.463 178.646 176.094 0.148 0.000 1.055 75 V CA 1.783 64.189 62.300 0.176 0.000 1.038 75 V CB -0.613 31.258 31.823 0.080 0.000 0.651 75 V HN 0.572 nan 8.190 nan 0.000 0.450 76 E N -0.443 119.803 120.200 0.076 0.000 2.150 76 E HA -0.167 4.183 4.350 0.001 0.000 0.193 76 E C 2.255 178.866 176.600 0.018 0.000 0.985 76 E CA 1.597 58.021 56.400 0.040 0.000 0.814 76 E CB -0.273 29.435 29.700 0.014 0.000 0.752 76 E HN 0.579 nan 8.360 nan 0.000 0.466 77 T N 0.729 115.270 114.554 -0.021 0.000 2.708 77 T HA -0.140 4.211 4.350 0.001 0.000 0.266 77 T C 1.456 176.062 174.700 -0.156 0.000 1.037 77 T CA 1.152 63.169 62.100 -0.139 0.000 1.146 77 T CB -0.303 68.402 68.868 -0.272 0.000 0.865 77 T HN 0.088 nan 8.240 nan 0.000 0.435 78 F N 0.865 120.808 119.950 -0.012 0.000 2.113 78 F HA 0.114 4.642 4.527 0.001 0.000 0.297 78 F C 2.234 178.027 175.800 -0.013 0.000 1.103 78 F CA 0.582 58.575 58.000 -0.012 0.000 1.248 78 F CB -0.607 38.386 39.000 -0.011 0.000 0.999 78 F HN 0.101 nan 8.300 nan 0.000 0.475 79 I N -0.180 120.495 120.570 0.176 0.000 2.163 79 I HA -0.324 3.847 4.170 0.001 0.000 0.243 79 I C 2.526 178.671 176.117 0.047 0.000 1.085 79 I CA 1.769 63.122 61.300 0.089 0.000 1.347 79 I CB -0.692 37.344 38.000 0.060 0.000 1.044 79 I HN 0.191 nan 8.210 nan 0.000 0.408 80 S N 0.195 115.910 115.700 0.025 0.000 2.474 80 S HA -0.133 4.338 4.470 0.001 0.000 0.235 80 S C 2.014 176.611 174.600 -0.005 0.000 0.997 80 S CA 0.996 59.196 58.200 0.000 0.000 0.949 80 S CB -0.633 62.558 63.200 -0.016 0.000 0.766 80 S HN 0.559 nan 8.310 nan 0.000 0.517 81 S N 1.345 117.046 115.700 0.002 0.000 2.474 81 S HA 0.115 4.586 4.470 0.001 0.000 0.235 81 S C 1.653 176.260 174.600 0.012 0.000 0.997 81 S CA 0.627 58.826 58.200 -0.002 0.000 0.949 81 S CB -0.674 62.526 63.200 0.001 0.000 0.766 81 S HN 0.577 nan 8.310 nan 0.000 0.517 82 M N 2.292 121.905 119.600 0.022 0.000 2.502 82 M HA 0.099 4.579 4.480 0.001 0.000 0.243 82 M C 0.812 177.112 176.300 0.000 0.000 1.130 82 M CA 0.257 55.566 55.300 0.015 0.000 1.055 82 M CB -0.088 32.525 32.600 0.022 0.000 1.457 82 M HN 0.451 nan 8.290 nan 0.000 0.488 83 T N -0.524 114.027 114.554 -0.004 0.000 2.868 83 T HA 0.524 4.874 4.350 0.001 0.000 0.292 83 T C 0.494 175.183 174.700 -0.018 0.000 1.028 83 T CA -0.860 61.233 62.100 -0.013 0.000 1.059 83 T CB 1.093 69.953 68.868 -0.015 0.000 0.991 83 T HN 0.271 nan 8.240 nan 0.000 0.531 84 A N 2.929 125.734 122.820 -0.025 0.000 2.583 84 A HA 0.382 4.702 4.320 0.001 0.000 0.249 84 A C 1.218 178.785 177.584 -0.028 0.000 1.035 84 A CA 0.152 52.171 52.037 -0.030 0.000 0.777 84 A CB -1.140 17.837 19.000 -0.039 0.000 0.942 84 A HN 1.251 nan 8.150 nan 0.000 0.516 85 T N 0.307 114.845 114.554 -0.027 0.000 2.802 85 T HA 0.437 4.787 4.350 0.001 0.000 0.305 85 T C 1.443 176.126 174.700 -0.028 0.000 1.053 85 T CA -0.054 62.031 62.100 -0.026 0.000 1.058 85 T CB 1.023 69.877 68.868 -0.023 0.000 0.988 85 T HN 1.379 nan 8.240 nan 0.000 0.539 86 A N 1.380 124.184 122.820 -0.026 0.000 2.024 86 A HA -0.102 4.219 4.320 0.001 0.000 0.220 86 A C 1.936 179.504 177.584 -0.027 0.000 1.164 86 A CA 1.631 53.652 52.037 -0.026 0.000 0.643 86 A CB -0.816 18.170 19.000 -0.023 0.000 0.806 86 A HN 0.987 nan 8.150 nan 0.000 0.451 87 D N -0.327 120.057 120.400 -0.027 0.000 2.339 87 D HA 0.002 4.643 4.640 0.001 0.000 0.217 87 D C 1.024 177.304 176.300 -0.034 0.000 1.050 87 D CA 1.045 55.028 54.000 -0.028 0.000 0.856 87 D CB -0.300 40.486 40.800 -0.023 0.000 0.922 87 D HN 0.560 nan 8.370 nan 0.000 0.518 88 V N -2.619 117.271 119.914 -0.039 0.000 3.276 88 V HA 0.322 4.442 4.120 0.001 0.000 0.319 88 V C 1.185 177.242 176.094 -0.062 0.000 1.427 88 V CA -0.359 61.911 62.300 -0.050 0.000 1.102 88 V CB -0.570 31.225 31.823 -0.048 0.000 1.020 88 V HN 0.004 nan 8.190 nan 0.000 0.456 89 L N 1.933 123.123 121.223 -0.056 0.000 2.688 89 L HA 0.555 4.896 4.340 0.001 0.000 0.234 89 L C 1.505 178.334 176.870 -0.068 0.000 1.192 89 L CA 0.224 55.026 54.840 -0.062 0.000 0.984 89 L CB -0.255 41.776 42.059 -0.048 0.000 1.232 89 L HN 0.391 nan 8.230 nan 0.000 0.465 90 A N 0.840 123.616 122.820 -0.073 0.000 2.526 90 A HA 0.148 4.468 4.320 0.001 0.000 0.267 90 A C 0.181 177.706 177.584 -0.098 0.000 1.095 90 A CA 0.093 52.087 52.037 -0.072 0.000 0.775 90 A CB -0.229 18.731 19.000 -0.066 0.000 1.036 90 A HN 0.295 nan 8.150 nan 0.000 0.510 91 M N 3.807 123.365 119.600 -0.069 0.000 2.365 91 M HA 0.484 4.964 4.480 0.001 0.000 0.350 91 M C 0.112 176.404 176.300 -0.013 0.000 1.274 91 M CA 0.279 55.542 55.300 -0.063 0.000 1.252 91 M CB 0.399 32.984 32.600 -0.025 0.000 1.297 91 M HN 0.721 nan 8.290 nan 0.000 0.438 92 A N 3.556 126.364 122.820 -0.021 0.000 2.331 92 A HA 0.734 5.054 4.320 0.001 0.000 0.320 92 A C -0.439 177.263 177.584 0.197 0.000 1.138 92 A CA -0.871 51.198 52.037 0.054 0.000 0.790 92 A CB 0.905 19.916 19.000 0.018 0.000 1.206 92 A HN 0.607 nan 8.150 nan 0.000 0.470 93 K N 0.484 121.001 120.400 0.194 0.000 2.138 93 K HA 0.529 4.849 4.320 0.001 0.000 0.251 93 K C -0.727 175.983 176.600 0.183 0.000 1.015 93 K CA 0.068 56.487 56.287 0.220 0.000 0.917 93 K CB 1.142 33.699 32.500 0.095 0.000 1.021 93 K HN 0.710 nan 8.250 nan 0.000 0.485 94 V N 1.967 121.949 119.914 0.114 0.000 2.760 94 V HA 0.374 4.494 4.120 0.001 0.000 0.309 94 V C -1.609 174.470 176.094 -0.026 0.000 1.077 94 V CA -0.503 61.839 62.300 0.070 0.000 0.910 94 V CB 1.909 33.817 31.823 0.142 0.000 1.008 94 V HN 0.890 nan 8.190 nan 0.000 0.424 95 E N 4.088 124.277 120.200 -0.020 0.000 2.191 95 E HA 0.740 5.091 4.350 0.001 0.000 0.274 95 E C -1.510 175.058 176.600 -0.053 0.000 0.948 95 E CA -0.723 55.647 56.400 -0.049 0.000 0.802 95 E CB 2.561 32.242 29.700 -0.031 0.000 1.137 95 E HN 0.520 nan 8.360 nan 0.000 0.397 96 V N 2.335 122.198 119.914 -0.085 0.000 2.760 96 V HA 0.199 4.320 4.120 0.001 0.000 0.309 96 V C -0.552 175.480 176.094 -0.104 0.000 1.077 96 V CA -1.110 61.139 62.300 -0.085 0.000 0.910 96 V CB 1.980 33.737 31.823 -0.111 0.000 1.008 96 V HN 0.581 nan 8.190 nan 0.000 0.424 97 N N 3.561 122.218 118.700 -0.071 0.000 2.415 97 N HA 0.295 5.035 4.740 0.001 0.000 0.246 97 N C 0.758 176.207 175.510 -0.102 0.000 1.078 97 N CA -0.107 52.902 53.050 -0.069 0.000 0.942 97 N CB 0.754 39.227 38.487 -0.024 0.000 1.140 97 N HN 0.684 nan 8.380 nan 0.000 0.501 98 L N 2.379 123.474 121.223 -0.213 0.000 2.201 98 L HA -0.065 4.276 4.340 0.001 0.000 0.212 98 L C 2.093 178.946 176.870 -0.028 0.000 1.105 98 L CA 0.962 55.572 54.840 -0.383 0.000 0.775 98 L CB -0.374 41.153 42.059 -0.887 0.000 0.913 98 L HN 0.585 nan 8.230 nan 0.000 0.440 99 A N 0.218 123.052 122.820 0.023 0.000 2.015 99 A HA -0.065 4.255 4.320 0.001 0.000 0.219 99 A C 2.415 180.080 177.584 0.134 0.000 1.163 99 A CA 1.488 53.592 52.037 0.111 0.000 0.646 99 A CB -0.417 18.623 19.000 0.065 0.000 0.806 99 A HN 0.382 nan 8.150 nan 0.000 0.448 100 A N -0.629 122.250 122.820 0.099 0.000 2.169 100 A HA 0.333 4.654 4.320 0.001 0.000 0.212 100 A C 0.790 178.460 177.584 0.144 0.000 1.153 100 A CA 0.067 52.163 52.037 0.098 0.000 0.756 100 A CB -0.338 18.699 19.000 0.062 0.000 0.813 100 A HN 0.441 nan 8.150 nan 0.000 0.471 101 I N 1.519 122.226 120.570 0.230 0.000 2.301 101 I HA 0.221 4.391 4.170 0.001 0.000 0.292 101 I C -2.303 174.044 176.117 0.383 0.000 1.046 101 I CA -2.070 59.419 61.300 0.316 0.000 1.282 101 I CB 1.117 39.389 38.000 0.453 0.000 1.409 101 I HN 0.023 nan 8.210 nan 0.000 0.484 102 P HA 0.036 nan 4.420 nan 0.000 0.280 102 P C 0.886 178.092 177.300 -0.156 0.000 1.278 102 P CA -0.466 62.666 63.100 0.053 0.000 0.787 102 P CB 0.610 32.316 31.700 0.010 0.000 1.163 103 L N 0.156 121.148 121.223 -0.385 0.000 1.855 103 L HA -0.073 4.268 4.340 0.001 0.000 0.232 103 L C 1.774 178.433 176.870 -0.352 0.000 1.090 103 L CA 2.261 56.704 54.840 -0.662 0.000 0.843 103 L CB -2.245 39.574 42.059 -0.401 0.000 0.895 103 L HN 0.518 nan 8.230 nan 0.000 0.431 104 G N 2.082 110.764 108.800 -0.197 0.000 3.084 104 G HA2 0.018 3.979 3.960 0.001 0.000 0.254 104 G HA3 0.018 3.979 3.960 0.001 0.000 0.254 104 G C 0.297 175.159 174.900 -0.064 0.000 0.834 104 G CA 0.063 45.098 45.100 -0.108 0.000 1.999 104 G HN 0.161 nan 8.290 nan 0.000 0.611 105 K N 0.535 120.924 120.400 -0.017 0.000 2.378 105 K HA 0.250 4.571 4.320 0.001 0.000 0.252 105 K C -0.578 176.073 176.600 0.086 0.000 0.931 105 K CA -0.702 55.600 56.287 0.025 0.000 0.794 105 K CB 2.254 34.781 32.500 0.044 0.000 1.181 105 K HN 0.270 nan 8.250 nan 0.000 0.425 106 N N 0.332 119.065 118.700 0.056 0.000 2.473 106 N HA 0.415 5.156 4.740 0.001 0.000 0.291 106 N C -1.103 174.465 175.510 0.098 0.000 1.083 106 N CA -0.548 52.557 53.050 0.092 0.000 0.951 106 N CB 1.659 40.160 38.487 0.023 0.000 1.164 106 N HN 0.049 nan 8.380 nan 0.000 0.480 107 V N 2.361 122.356 119.914 0.136 0.000 2.588 107 V HA 0.427 4.547 4.120 0.001 0.000 0.304 107 V C -0.687 175.498 176.094 0.152 0.000 1.042 107 V CA -0.691 61.684 62.300 0.126 0.000 0.877 107 V CB 2.003 33.903 31.823 0.129 0.000 0.996 107 V HN 0.308 nan 8.190 nan 0.000 0.425 108 V N 5.501 125.507 119.914 0.152 0.000 2.448 108 V HA 0.704 4.824 4.120 0.001 0.000 0.295 108 V C -0.342 175.844 176.094 0.154 0.000 1.025 108 V CA -0.612 61.824 62.300 0.226 0.000 0.859 108 V CB 1.816 33.801 31.823 0.271 0.000 0.988 108 V HN 0.748 nan 8.190 nan 0.000 0.431 109 V N 1.679 121.675 119.914 0.138 0.000 2.876 109 V HA 0.671 4.792 4.120 0.001 0.000 0.312 109 V C -0.475 175.683 176.094 0.106 0.000 1.085 109 V CA -1.115 61.243 62.300 0.096 0.000 0.945 109 V CB 1.895 33.755 31.823 0.062 0.000 1.017 109 V HN 0.809 nan 8.190 nan 0.000 0.428 110 K N 2.351 122.811 120.400 0.099 0.000 2.249 110 K HA 0.449 4.769 4.320 0.001 0.000 0.280 110 K C -1.637 175.074 176.600 0.186 0.000 1.033 110 K CA -0.422 55.929 56.287 0.105 0.000 0.946 110 K CB 1.071 33.607 32.500 0.060 0.000 1.005 110 K HN 0.912 nan 8.250 nan 0.000 0.469 111 W N 5.096 126.371 121.300 -0.042 0.000 3.089 111 W HA 0.159 4.819 4.660 0.001 0.000 0.333 111 W C -1.148 175.342 176.519 -0.048 0.000 1.053 111 W CA -0.203 57.114 57.345 -0.046 0.000 1.257 111 W CB 0.687 30.114 29.460 -0.056 0.000 1.281 111 W HN 0.838 nan 8.180 nan 0.000 0.427 112 Q N 4.524 123.963 119.800 -0.602 0.000 2.453 112 Q HA -0.214 4.126 4.340 0.001 0.000 0.294 112 Q C 1.303 177.086 176.000 -0.362 0.000 1.295 112 Q CA 1.747 57.165 55.803 -0.642 0.000 0.853 112 Q CB -1.419 26.625 28.738 -1.157 0.000 1.193 112 Q HN 1.495 nan 8.270 nan 0.000 0.461 113 G N -0.968 107.711 108.800 -0.200 0.000 2.212 113 G HA2 -0.348 3.613 3.960 0.001 0.000 0.266 113 G HA3 -0.348 3.613 3.960 0.001 0.000 0.266 113 G C 0.055 174.901 174.900 -0.089 0.000 0.978 113 G CA 0.932 45.958 45.100 -0.123 0.000 0.632 113 G HN 0.284 nan 8.290 nan 0.000 0.537 114 K N 1.291 121.639 120.400 -0.087 0.000 2.208 114 K HA 0.635 4.956 4.320 0.001 0.000 0.247 114 K C -2.441 174.163 176.600 0.006 0.000 0.953 114 K CA -2.127 54.132 56.287 -0.045 0.000 0.837 114 K CB 2.322 34.795 32.500 -0.045 0.000 1.131 114 K HN 0.051 nan 8.250 nan 0.000 0.431 115 P HA 0.140 nan 4.420 nan 0.000 0.285 115 P C -0.844 176.374 177.300 -0.135 0.000 1.259 115 P CA -0.433 62.644 63.100 -0.039 0.000 0.794 115 P CB 1.030 32.705 31.700 -0.042 0.000 0.940 116 V N 5.130 125.033 119.914 -0.018 0.000 2.409 116 V HA 0.325 4.446 4.120 0.001 0.000 0.291 116 V C 0.168 176.324 176.094 0.104 0.000 1.020 116 V CA -0.558 61.704 62.300 -0.064 0.000 0.848 116 V CB 0.728 32.521 31.823 -0.050 0.000 0.990 116 V HN 0.438 nan 8.190 nan 0.000 0.430 117 F N 5.354 125.239 119.950 -0.107 0.000 2.410 117 F HA 0.562 5.089 4.527 0.001 0.000 0.348 117 F C 0.251 176.019 175.800 -0.053 0.000 1.106 117 F CA -0.635 57.318 58.000 -0.077 0.000 1.163 117 F CB 1.158 40.022 39.000 -0.226 0.000 1.129 117 F HN 0.269 nan 8.300 nan 0.000 0.516 118 I N 4.327 125.036 120.570 0.233 0.000 2.500 118 I HA 0.361 4.532 4.170 0.001 0.000 0.286 118 I C -0.565 175.729 176.117 0.294 0.000 1.063 118 I CA -0.592 60.826 61.300 0.196 0.000 1.062 118 I CB 2.270 40.338 38.000 0.113 0.000 1.223 118 I HN 0.568 nan 8.210 nan 0.000 0.435 119 R N 4.519 125.229 120.500 0.350 0.000 2.621 119 R HA 0.384 4.725 4.340 0.001 0.000 0.292 119 R C -0.964 175.528 176.300 0.320 0.000 0.969 119 R CA -0.726 55.578 56.100 0.341 0.000 0.887 119 R CB 1.552 32.066 30.300 0.358 0.000 1.180 119 R HN 0.672 nan 8.270 nan 0.000 0.450 120 H N 4.673 123.785 119.070 0.069 0.000 2.872 120 H HA 0.234 4.790 4.556 0.001 0.000 0.273 120 H C -0.403 174.780 175.328 -0.241 0.000 1.205 120 H CA -0.579 55.239 56.048 -0.383 0.000 1.342 120 H CB 0.362 29.901 29.762 -0.371 0.000 1.469 120 H HN 0.319 nan 8.280 nan 0.000 0.487 121 R N 2.696 123.198 120.500 0.003 0.000 2.491 121 R HA 0.059 4.399 4.340 0.001 0.000 0.283 121 R C 0.500 176.797 176.300 -0.004 0.000 1.072 121 R CA -0.001 56.111 56.100 0.019 0.000 1.048 121 R CB 0.796 31.120 30.300 0.041 0.000 0.983 121 R HN 0.643 nan 8.270 nan 0.000 0.450 122 T N -0.073 114.469 114.554 -0.020 0.000 2.816 122 T HA 0.158 4.508 4.350 0.001 0.000 0.282 122 T C -1.798 172.907 174.700 0.008 0.000 0.993 122 T CA -1.730 60.352 62.100 -0.030 0.000 0.994 122 T CB 1.176 70.029 68.868 -0.026 0.000 1.025 122 T HN 0.232 nan 8.240 nan 0.000 0.529 123 P HA -0.179 nan 4.420 nan 0.000 0.215 123 P C 1.508 178.833 177.300 0.042 0.000 1.153 123 P CA 1.150 64.261 63.100 0.020 0.000 0.853 123 P CB -0.163 31.549 31.700 0.019 0.000 0.788 124 H N 0.399 119.458 119.070 -0.018 0.000 2.353 124 H HA -0.111 4.446 4.556 0.001 0.000 0.300 124 H C 1.635 176.963 175.328 0.001 0.000 1.090 124 H CA 1.662 57.703 56.048 -0.010 0.000 1.327 124 H CB -0.027 29.725 29.762 -0.018 0.000 1.383 124 H HN 0.183 nan 8.280 nan 0.000 0.508 125 E N 0.143 120.398 120.200 0.091 0.000 2.106 125 E HA -0.111 4.240 4.350 0.001 0.000 0.192 125 E C 2.518 179.126 176.600 0.012 0.000 0.984 125 E CA 0.967 57.401 56.400 0.055 0.000 0.806 125 E CB 0.113 29.859 29.700 0.076 0.000 0.750 125 E HN 0.514 nan 8.360 nan 0.000 0.458 126 I N 1.010 121.583 120.570 0.005 0.000 2.226 126 I HA -0.302 3.869 4.170 0.001 0.000 0.245 126 I C 2.773 178.879 176.117 -0.017 0.000 1.100 126 I CA 1.175 62.478 61.300 0.005 0.000 1.374 126 I CB -0.211 37.789 38.000 0.000 0.000 1.057 126 I HN 0.146 nan 8.210 nan 0.000 0.413 127 Q N 1.081 120.845 119.800 -0.061 0.000 2.084 127 Q HA -0.281 4.059 4.340 0.001 0.000 0.202 127 Q C 2.154 178.101 176.000 -0.088 0.000 0.978 127 Q CA 1.832 57.587 55.803 -0.080 0.000 0.844 127 Q CB -0.051 28.614 28.738 -0.123 0.000 0.898 127 Q HN 0.456 nan 8.270 nan 0.000 0.426 128 E N -0.490 119.628 120.200 -0.138 0.000 2.118 128 E HA -0.225 4.126 4.350 0.001 0.000 0.195 128 E C 1.758 178.360 176.600 0.003 0.000 0.992 128 E CA 1.051 57.399 56.400 -0.086 0.000 0.804 128 E CB -0.145 29.500 29.700 -0.091 0.000 0.741 128 E HN 0.492 nan 8.360 nan 0.000 0.458 129 A N 1.467 124.301 122.820 0.024 0.000 1.930 129 A HA -0.202 4.119 4.320 0.001 0.000 0.217 129 A C 1.649 179.262 177.584 0.048 0.000 1.175 129 A CA 1.727 53.801 52.037 0.061 0.000 0.627 129 A CB -0.575 18.472 19.000 0.078 0.000 0.815 129 A HN 0.507 nan 8.150 nan 0.000 0.443 130 N N -1.432 117.284 118.700 0.026 0.000 2.235 130 N HA 0.126 4.867 4.740 0.001 0.000 0.209 130 N C 0.135 175.654 175.510 0.015 0.000 1.122 130 N CA 0.704 53.769 53.050 0.024 0.000 0.845 130 N CB 0.322 38.822 38.487 0.021 0.000 1.004 130 N HN 0.082 nan 8.380 nan 0.000 0.499 131 S N -0.297 115.410 115.700 0.011 0.000 2.651 131 S HA 0.272 4.743 4.470 0.001 0.000 0.246 131 S C -0.243 174.368 174.600 0.019 0.000 1.039 131 S CA -0.574 57.630 58.200 0.007 0.000 1.013 131 S CB 0.441 63.633 63.200 -0.012 0.000 0.861 131 S HN 0.096 nan 8.310 nan 0.000 0.485 132 V N 2.147 122.080 119.914 0.031 0.000 2.435 132 V HA 0.334 4.454 4.120 0.001 0.000 0.290 132 V C 0.015 176.128 176.094 0.032 0.000 1.030 132 V CA -1.107 61.217 62.300 0.040 0.000 0.881 132 V CB 1.637 33.494 31.823 0.056 0.000 0.983 132 V HN 0.269 nan 8.190 nan 0.000 0.445 133 D N 4.065 124.483 120.400 0.030 0.000 2.425 133 D HA 0.075 4.716 4.640 0.001 0.000 0.247 133 D C 1.042 177.355 176.300 0.022 0.000 1.147 133 D CA -0.280 53.734 54.000 0.023 0.000 0.879 133 D CB 1.299 42.113 40.800 0.022 0.000 1.179 133 D HN 0.332 nan 8.370 nan 0.000 0.456 134 M N 2.337 121.948 119.600 0.018 0.000 2.267 134 M HA -0.171 4.309 4.480 0.001 0.000 0.263 134 M C 2.107 178.413 176.300 0.010 0.000 1.063 134 M CA 0.858 56.166 55.300 0.014 0.000 1.090 134 M CB -1.250 31.358 32.600 0.014 0.000 1.392 134 M HN 0.461 nan 8.290 nan 0.000 0.422 135 S N 0.291 115.998 115.700 0.011 0.000 2.442 135 S HA -0.013 4.457 4.470 0.001 0.000 0.236 135 S C 1.727 176.332 174.600 0.008 0.000 1.007 135 S CA 0.989 59.194 58.200 0.009 0.000 0.965 135 S CB -0.503 62.704 63.200 0.011 0.000 0.773 135 S HN 0.458 nan 8.310 nan 0.000 0.504 136 A N 0.625 123.451 122.820 0.011 0.000 2.337 136 A HA 0.592 4.912 4.320 0.001 0.000 0.227 136 A C 0.392 177.966 177.584 -0.017 0.000 1.259 136 A CA -0.342 51.701 52.037 0.009 0.000 0.870 136 A CB -0.253 18.765 19.000 0.031 0.000 0.927 136 A HN 0.544 nan 8.150 nan 0.000 0.497 137 L N -0.057 121.156 121.223 -0.017 0.000 2.356 137 L HA 0.301 4.641 4.340 0.001 0.000 0.277 137 L C 1.214 178.068 176.870 -0.026 0.000 0.996 137 L CA -0.771 54.050 54.840 -0.032 0.000 0.822 137 L CB 1.950 44.000 42.059 -0.015 0.000 1.256 137 L HN 0.388 nan 8.230 nan 0.000 0.413 138 K N -0.263 120.113 120.400 -0.040 0.000 2.217 138 K HA -0.055 4.266 4.320 0.001 0.000 0.202 138 K C -0.016 176.576 176.600 -0.013 0.000 1.051 138 K CA 0.964 57.235 56.287 -0.027 0.000 0.952 138 K CB 0.222 32.698 32.500 -0.039 0.000 0.736 138 K HN 0.435 nan 8.250 nan 0.000 0.453 139 D N 1.796 122.191 120.400 -0.009 0.000 2.441 139 D HA 0.281 4.922 4.640 0.001 0.000 0.287 139 D C -2.747 173.559 176.300 0.011 0.000 1.198 139 D CA -2.745 51.259 54.000 0.007 0.000 0.894 139 D CB 1.110 41.921 40.800 0.019 0.000 1.070 139 D HN -0.072 nan 8.370 nan 0.000 0.499 140 P HA 0.086 nan 4.420 nan 0.000 0.262 140 P C -0.921 176.391 177.300 0.019 0.000 1.199 140 P CA 0.298 63.405 63.100 0.012 0.000 0.763 140 P CB 0.383 32.089 31.700 0.010 0.000 0.790 141 Q N 1.942 121.757 119.800 0.025 0.000 2.378 141 Q HA 0.309 4.650 4.340 0.001 0.000 0.262 141 Q C -0.779 175.242 176.000 0.035 0.000 0.978 141 Q CA -0.617 55.204 55.803 0.029 0.000 0.918 141 Q CB 1.436 30.195 28.738 0.034 0.000 1.415 141 Q HN 0.476 nan 8.270 nan 0.000 0.409 142 T N -0.289 114.285 114.554 0.033 0.000 2.860 142 T HA 0.072 4.422 4.350 0.001 0.000 0.299 142 T C 0.693 175.422 174.700 0.048 0.000 1.045 142 T CA 0.185 62.308 62.100 0.037 0.000 1.071 142 T CB 0.971 69.857 68.868 0.031 0.000 0.985 142 T HN 0.715 nan 8.240 nan 0.000 0.537 143 D N 1.196 121.628 120.400 0.053 0.000 2.178 143 D HA -0.026 4.615 4.640 0.001 0.000 0.202 143 D C 2.177 178.518 176.300 0.069 0.000 0.974 143 D CA 1.303 55.343 54.000 0.067 0.000 0.841 143 D CB -0.429 40.411 40.800 0.067 0.000 0.953 143 D HN 0.720 nan 8.370 nan 0.000 0.478 144 A N -0.003 122.850 122.820 0.056 0.000 2.014 144 A HA -0.109 4.211 4.320 0.001 0.000 0.218 144 A C 1.921 179.538 177.584 0.054 0.000 1.163 144 A CA 1.560 53.631 52.037 0.056 0.000 0.652 144 A CB -0.428 18.597 19.000 0.042 0.000 0.808 144 A HN 0.246 nan 8.150 nan 0.000 0.449 145 D N -1.166 119.262 120.400 0.046 0.000 2.355 145 D HA 0.020 4.661 4.640 0.001 0.000 0.218 145 D C 1.915 178.244 176.300 0.047 0.000 1.004 145 D CA 0.606 54.629 54.000 0.037 0.000 0.880 145 D CB 0.031 40.848 40.800 0.029 0.000 0.911 145 D HN 0.444 nan 8.370 nan 0.000 0.528 146 R N -0.843 119.697 120.500 0.068 0.000 2.316 146 R HA 0.203 4.543 4.340 0.001 0.000 0.201 146 R C 0.087 176.469 176.300 0.136 0.000 0.888 146 R CA 0.223 56.374 56.100 0.085 0.000 1.041 146 R CB 1.378 31.726 30.300 0.079 0.000 1.115 146 R HN 0.090 nan 8.270 nan 0.000 0.559 147 V N -1.953 118.050 119.914 0.150 0.000 2.876 147 V HA 0.403 4.524 4.120 0.001 0.000 0.312 147 V C 0.132 176.356 176.094 0.216 0.000 1.085 147 V CA -1.027 61.412 62.300 0.232 0.000 0.945 147 V CB 2.678 34.633 31.823 0.219 0.000 1.017 147 V HN -0.056 nan 8.190 nan 0.000 0.428 148 K N 0.739 121.328 120.400 0.314 0.000 2.128 148 K HA 0.162 4.483 4.320 0.001 0.000 0.202 148 K C 0.110 176.867 176.600 0.261 0.000 1.050 148 K CA 0.917 57.360 56.287 0.261 0.000 0.966 148 K CB 0.198 32.874 32.500 0.293 0.000 0.759 148 K HN 0.835 nan 8.250 nan 0.000 0.454 149 D N 0.663 121.275 120.400 0.352 0.000 2.440 149 D HA 0.110 4.751 4.640 0.001 0.000 0.239 149 D C -1.922 174.482 176.300 0.174 0.000 1.084 149 D CA -2.534 51.582 54.000 0.193 0.000 0.843 149 D CB 1.678 42.542 40.800 0.106 0.000 1.097 149 D HN -0.156 nan 8.370 nan 0.000 0.531 150 P HA -0.226 nan 4.420 nan 0.000 0.219 150 P C 1.121 178.419 177.300 -0.004 0.000 1.144 150 P CA 1.037 64.169 63.100 0.054 0.000 0.806 150 P CB 0.486 32.201 31.700 0.025 0.000 0.771 151 Q N -1.432 118.303 119.800 -0.108 0.000 2.311 151 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 151 Q C -0.016 175.636 176.000 -0.580 0.000 0.954 151 Q CA 0.532 56.112 55.803 -0.372 0.000 0.885 151 Q CB 0.015 28.412 28.738 -0.569 0.000 0.963 151 Q HN 0.271 nan 8.270 nan 0.000 0.471 152 W N 1.256 122.591 121.300 0.058 0.000 2.336 152 W HA 0.343 5.003 4.660 0.001 0.000 0.315 152 W C -1.123 175.464 176.519 0.113 0.000 1.016 152 W CA -1.074 56.327 57.345 0.092 0.000 1.318 152 W CB 0.961 30.523 29.460 0.171 0.000 1.247 152 W HN -0.019 nan 8.180 nan 0.000 0.414 153 L N 6.037 127.439 121.223 0.297 0.000 2.260 153 L HA 0.565 4.906 4.340 0.001 0.000 0.289 153 L C -0.693 176.249 176.870 0.120 0.000 1.057 153 L CA -0.497 54.464 54.840 0.202 0.000 0.811 153 L CB -0.053 42.134 42.059 0.214 0.000 1.184 153 L HN 0.322 nan 8.230 nan 0.000 0.429 154 I N 7.624 128.172 120.570 -0.036 0.000 2.410 154 I HA 0.491 4.662 4.170 0.001 0.000 0.286 154 I C -0.179 175.813 176.117 -0.209 0.000 1.009 154 I CA -0.374 60.783 61.300 -0.238 0.000 1.111 154 I CB 1.292 38.846 38.000 -0.744 0.000 1.262 154 I HN 0.725 nan 8.210 nan 0.000 0.443 155 M N 5.132 124.630 119.600 -0.169 0.000 2.644 155 M HA 0.552 5.032 4.480 0.001 0.000 0.273 155 M C -1.877 174.261 176.300 -0.270 0.000 1.253 155 M CA -0.991 54.194 55.300 -0.191 0.000 0.852 155 M CB 2.367 34.853 32.600 -0.190 0.000 1.708 155 M HN 0.208 nan 8.290 nan 0.000 0.471 156 L N 1.783 122.838 121.223 -0.281 0.000 2.360 156 L HA 0.383 4.723 4.340 0.001 0.000 0.276 156 L C 1.019 177.496 176.870 -0.654 0.000 1.121 156 L CA -0.190 54.445 54.840 -0.342 0.000 0.845 156 L CB 0.967 42.923 42.059 -0.171 0.000 1.143 156 L HN 1.066 nan 8.230 nan 0.000 0.452 157 G N 5.786 113.934 108.800 -1.087 0.000 3.455 157 G HA2 0.277 4.238 3.960 0.001 0.000 0.250 157 G HA3 0.277 4.238 3.960 0.001 0.000 0.250 157 G C 0.137 174.601 174.900 -0.726 0.000 1.071 157 G CA -0.195 43.857 45.100 -1.745 0.000 1.812 157 G HN 0.327 nan 8.290 nan 0.000 0.643 158 I N 1.039 121.330 120.570 -0.465 0.000 2.420 158 I HA 0.171 4.342 4.170 0.001 0.000 0.282 158 I C 0.493 176.500 176.117 -0.182 0.000 1.019 158 I CA -1.513 59.642 61.300 -0.242 0.000 1.130 158 I CB 0.867 38.768 38.000 -0.165 0.000 1.262 158 I HN 0.054 nan 8.210 nan 0.000 0.454 159 C N 6.149 125.391 119.300 -0.096 0.000 2.596 159 C HA 0.043 4.504 4.460 0.001 0.000 0.414 159 C C 2.113 177.155 174.990 0.086 0.000 1.396 159 C CA 0.549 59.592 59.018 0.041 0.000 1.698 159 C CB -0.216 27.617 27.740 0.156 0.000 2.572 159 C HN 0.960 nan 8.230 nan 0.000 0.604 160 T N 1.963 116.614 114.554 0.160 0.000 3.118 160 T HA -0.083 4.268 4.350 0.001 0.000 0.260 160 T C 1.470 176.262 174.700 0.152 0.000 1.139 160 T CA 1.558 63.732 62.100 0.123 0.000 1.085 160 T CB -0.516 68.429 68.868 0.128 0.000 0.934 160 T HN 0.947 nan 8.240 nan 0.000 0.518 161 H N 1.231 120.352 119.070 0.085 0.000 2.281 161 H HA 0.219 4.776 4.556 0.001 0.000 0.310 161 H C 1.005 176.352 175.328 0.032 0.000 1.052 161 H CA 0.996 57.075 56.048 0.051 0.000 1.331 161 H CB -0.022 29.784 29.762 0.073 0.000 1.419 161 H HN 0.331 nan 8.280 nan 0.000 0.518 162 L N 0.022 121.155 121.223 -0.149 0.000 3.267 162 L HA 0.258 4.599 4.340 0.001 0.000 0.289 162 L C 0.960 177.805 176.870 -0.041 0.000 1.260 162 L CA 0.443 55.162 54.840 -0.201 0.000 1.034 162 L CB 1.563 43.414 42.059 -0.345 0.000 1.413 162 L HN 0.788 nan 8.230 nan 0.000 0.594 163 G N -0.567 108.232 108.800 -0.002 0.000 2.176 163 G HA2 -0.260 3.701 3.960 0.001 0.000 0.253 163 G HA3 -0.260 3.701 3.960 0.001 0.000 0.253 163 G C 0.422 175.320 174.900 -0.003 0.000 0.979 163 G CA 0.023 45.116 45.100 -0.011 0.000 0.641 163 G HN 0.343 nan 8.290 nan 0.000 0.530 164 c N -0.037 118.579 118.600 0.027 0.000 2.639 164 c HA 0.521 5.091 4.570 0.001 0.000 0.360 164 c C 1.359 175.458 174.090 0.015 0.000 1.351 164 c CA -0.299 56.042 56.329 0.020 0.000 2.408 164 c CB 1.159 43.681 42.510 0.019 0.000 2.517 164 c HN 0.418 nan 8.230 nan 0.000 0.696 165 V N 3.961 123.898 119.914 0.039 0.000 2.348 165 V HA 0.229 4.350 4.120 0.001 0.000 0.270 165 V C -1.998 174.204 176.094 0.181 0.000 1.037 165 V CA -0.962 61.390 62.300 0.087 0.000 0.872 165 V CB 0.715 32.614 31.823 0.126 0.000 1.002 165 V HN 0.781 nan 8.190 nan 0.000 0.464 166 P HA 0.222 nan 4.420 nan 0.000 0.268 166 P C -0.248 177.313 177.300 0.436 0.000 1.205 166 P CA -0.063 63.221 63.100 0.307 0.000 0.771 166 P CB 0.560 32.440 31.700 0.300 0.000 0.858 167 I N 1.779 122.558 120.570 0.349 0.000 2.395 167 I HA 0.248 4.419 4.170 0.001 0.000 0.289 167 I C 1.362 177.595 176.117 0.193 0.000 1.023 167 I CA -0.184 61.273 61.300 0.262 0.000 1.350 167 I CB 0.751 38.881 38.000 0.216 0.000 1.409 167 I HN 0.369 nan 8.210 nan 0.000 0.507 168 G N 3.485 112.274 108.800 -0.020 0.000 2.527 168 G HA2 0.190 4.151 3.960 0.001 0.000 0.248 168 G HA3 0.190 4.151 3.960 0.001 0.000 0.248 168 G C 0.062 174.697 174.900 -0.442 0.000 1.231 168 G CA -0.223 44.558 45.100 -0.531 0.000 0.838 168 G HN 0.846 nan 8.290 nan 0.000 0.570 169 E N -1.673 118.128 120.200 -0.665 0.000 2.252 169 E HA -0.124 4.226 4.350 0.001 0.000 0.218 169 E C 0.287 176.769 176.600 -0.196 0.000 1.253 169 E CA 0.395 56.568 56.400 -0.377 0.000 0.705 169 E CB -1.543 27.996 29.700 -0.268 0.000 1.172 169 E HN 0.965 nan 8.360 nan 0.000 0.369 170 A N -0.058 122.682 122.820 -0.133 0.000 2.593 170 A HA 0.933 5.254 4.320 0.001 0.000 0.290 170 A C 0.387 178.037 177.584 0.109 0.000 1.126 170 A CA 0.104 52.134 52.037 -0.011 0.000 0.695 170 A CB 1.787 20.822 19.000 0.059 0.000 1.290 170 A HN 0.971 nan 8.150 nan 0.000 0.414 171 G N -0.167 108.665 108.800 0.053 0.000 2.655 171 G HA2 0.079 4.040 3.960 0.001 0.000 0.680 171 G HA3 0.079 4.040 3.960 0.001 0.000 0.680 171 G C -0.518 174.522 174.900 0.234 0.000 1.302 171 G CA 0.199 45.462 45.100 0.271 0.000 0.872 171 G HN 0.784 nan 8.290 nan 0.000 0.540 172 D N -0.386 120.223 120.400 0.347 0.000 2.339 172 D HA 0.234 4.875 4.640 0.001 0.000 0.217 172 D C 1.013 177.062 176.300 -0.419 0.000 1.050 172 D CA 0.611 54.517 54.000 -0.157 0.000 0.856 172 D CB 0.035 40.569 40.800 -0.442 0.000 0.922 172 D HN 0.255 nan 8.370 nan 0.000 0.518 173 F N -0.188 119.839 119.950 0.128 0.000 2.850 173 F HA 0.320 4.848 4.527 0.001 0.000 0.329 173 F C 1.541 177.407 175.800 0.110 0.000 1.182 173 F CA -0.618 57.447 58.000 0.108 0.000 1.270 173 F CB 0.689 39.767 39.000 0.131 0.000 0.979 173 F HN -0.082 nan 8.300 nan 0.000 0.506 174 G N 0.677 109.572 108.800 0.159 0.000 2.258 174 G HA2 -0.178 3.782 3.960 0.001 0.000 0.274 174 G HA3 -0.178 3.782 3.960 0.001 0.000 0.274 174 G C 0.783 175.719 174.900 0.060 0.000 1.021 174 G CA 0.442 45.592 45.100 0.084 0.000 0.798 174 G HN 0.775 nan 8.290 nan 0.000 0.507 175 G N -1.636 107.238 108.800 0.124 0.000 2.890 175 G HA2 0.531 4.492 3.960 0.001 0.000 0.199 175 G HA3 0.531 4.492 3.960 0.001 0.000 0.199 175 G C -0.169 174.647 174.900 -0.140 0.000 1.729 175 G CA -0.102 45.028 45.100 0.049 0.000 0.767 175 G HN 0.318 nan 8.290 nan 0.000 0.804 176 W N -0.493 120.974 121.300 0.279 0.000 2.781 176 W HA 0.696 5.356 4.660 0.001 0.000 0.345 176 W C -1.625 175.137 176.519 0.405 0.000 1.085 176 W CA -0.732 56.780 57.345 0.279 0.000 1.198 176 W CB 2.199 31.794 29.460 0.224 0.000 1.423 176 W HN 0.204 nan 8.180 nan 0.000 0.532 177 F N 2.394 122.551 119.950 0.345 0.000 2.539 177 F HA 0.439 4.966 4.527 0.001 0.000 0.318 177 F C -0.811 175.094 175.800 0.175 0.000 1.135 177 F CA -1.081 57.008 58.000 0.148 0.000 0.915 177 F CB 0.790 39.782 39.000 -0.014 0.000 1.176 177 F HN 0.199 nan 8.300 nan 0.000 0.440 178 C N 9.978 128.935 119.300 -0.572 0.000 2.303 178 C HA 0.445 4.906 4.460 0.001 0.000 0.341 178 C C -1.046 173.391 174.990 -0.922 0.000 1.244 178 C CA -1.735 57.026 59.018 -0.429 0.000 1.765 178 C CB 0.330 28.015 27.740 -0.091 0.000 2.379 178 C HN 0.763 nan 8.230 nan 0.000 0.530 179 P HA 0.003 nan 4.420 nan 0.000 0.233 179 P C 1.427 178.597 177.300 -0.216 0.000 1.167 179 P CA 1.007 63.952 63.100 -0.258 0.000 0.770 179 P CB -0.064 31.653 31.700 0.028 0.000 0.837 180 c N -0.720 117.716 118.600 -0.272 0.000 2.453 180 c HA -0.063 4.508 4.570 0.001 0.000 0.277 180 c C 1.860 175.473 174.090 -0.794 0.000 1.262 180 c CA 1.188 57.245 56.329 -0.453 0.000 1.718 180 c CB -2.000 40.287 42.510 -0.373 0.000 2.031 180 c HN 0.408 nan 8.230 nan 0.000 0.480 181 H N -1.867 117.200 119.070 -0.006 0.000 3.007 181 H HA 0.363 4.920 4.556 0.001 0.000 0.251 181 H C 1.105 176.396 175.328 -0.061 0.000 1.188 181 H CA 0.553 56.605 56.048 0.006 0.000 1.017 181 H CB -0.044 29.759 29.762 0.067 0.000 1.805 181 H HN 0.375 nan 8.280 nan 0.000 0.659 182 G N 1.174 109.892 108.800 -0.138 0.000 2.248 182 G HA2 -0.285 3.676 3.960 0.001 0.000 0.263 182 G HA3 -0.285 3.676 3.960 0.001 0.000 0.263 182 G C -0.204 174.627 174.900 -0.115 0.000 1.082 182 G CA 0.267 45.284 45.100 -0.137 0.000 0.863 182 G HN 0.311 nan 8.290 nan 0.000 0.495 183 S N -0.116 115.430 115.700 -0.256 0.000 2.525 183 S HA 0.595 5.065 4.470 0.001 0.000 0.278 183 S C -0.084 174.382 174.600 -0.223 0.000 1.234 183 S CA -0.404 57.689 58.200 -0.178 0.000 1.058 183 S CB 0.751 63.844 63.200 -0.178 0.000 0.983 183 S HN 0.486 nan 8.310 nan 0.000 0.495 184 H N 1.301 120.288 119.070 -0.138 0.000 2.481 184 H HA 0.487 5.043 4.556 0.001 0.000 0.333 184 H C -1.177 174.017 175.328 -0.223 0.000 1.066 184 H CA -0.267 55.829 56.048 0.080 0.000 1.209 184 H CB 0.603 30.567 29.762 0.335 0.000 1.445 184 H HN 0.514 nan 8.280 nan 0.000 0.488 185 Y N 1.082 121.587 120.300 0.341 0.000 2.468 185 Y HA 0.226 4.777 4.550 0.001 0.000 0.342 185 Y C 0.260 176.377 175.900 0.361 0.000 1.021 185 Y CA -1.130 57.131 58.100 0.270 0.000 1.079 185 Y CB 1.166 39.796 38.460 0.283 0.000 1.226 185 Y HN 0.694 nan 8.280 nan 0.000 0.460 186 D N 0.427 121.071 120.400 0.407 0.000 2.478 186 D HA 0.064 4.705 4.640 0.001 0.000 0.274 186 D C 0.748 177.320 176.300 0.453 0.000 1.234 186 D CA -0.455 53.777 54.000 0.386 0.000 1.069 186 D CB 0.602 41.556 40.800 0.256 0.000 1.113 186 D HN 0.418 nan 8.370 nan 0.000 0.571 187 I N -0.627 120.148 120.570 0.340 0.000 3.241 187 I HA -0.083 4.087 4.170 0.001 0.000 0.280 187 I C 1.473 177.797 176.117 0.346 0.000 1.320 187 I CA 0.983 62.488 61.300 0.341 0.000 1.413 187 I CB -0.684 37.432 38.000 0.194 0.000 1.060 187 I HN 0.400 nan 8.210 nan 0.000 0.500 188 S N -0.590 115.283 115.700 0.289 0.000 2.603 188 S HA 0.340 4.811 4.470 0.001 0.000 0.232 188 S C 1.402 176.105 174.600 0.172 0.000 1.016 188 S CA 0.344 58.666 58.200 0.203 0.000 0.976 188 S CB -0.172 63.116 63.200 0.146 0.000 0.921 188 S HN 0.638 nan 8.310 nan 0.000 0.516 189 G N 1.867 110.813 108.800 0.242 0.000 2.136 189 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 189 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 189 G C -0.063 174.978 174.900 0.236 0.000 0.989 189 G CA 0.089 45.271 45.100 0.137 0.000 0.682 189 G HN 0.563 nan 8.290 nan 0.000 0.522 190 R N -0.627 120.018 120.500 0.242 0.000 2.490 190 R HA 0.595 4.936 4.340 0.001 0.000 0.278 190 R C 0.497 176.910 176.300 0.188 0.000 1.069 190 R CA -0.850 55.365 56.100 0.192 0.000 1.080 190 R CB 1.018 31.375 30.300 0.095 0.000 1.030 190 R HN 0.251 nan 8.270 nan 0.000 0.491 191 I N 2.207 122.829 120.570 0.087 0.000 2.533 191 I HA 0.002 4.172 4.170 0.001 0.000 0.284 191 I C 0.585 176.547 176.117 -0.258 0.000 1.109 191 I CA 0.507 61.678 61.300 -0.216 0.000 1.412 191 I CB 0.533 38.424 38.000 -0.182 0.000 1.396 191 I HN 0.551 nan 8.210 nan 0.000 0.543 192 R N 5.512 125.759 120.500 -0.422 0.000 2.257 192 R HA 0.313 4.653 4.340 0.001 0.000 0.195 192 R C 0.013 176.014 176.300 -0.498 0.000 0.921 192 R CA 0.115 55.838 56.100 -0.629 0.000 1.069 192 R CB 0.064 29.500 30.300 -1.439 0.000 1.115 192 R HN 0.605 nan 8.270 nan 0.000 0.571 193 K N -0.660 119.556 120.400 -0.307 0.000 2.562 193 K HA 0.426 4.747 4.320 0.001 0.000 0.267 193 K C -1.097 175.509 176.600 0.010 0.000 0.938 193 K CA 0.144 56.377 56.287 -0.090 0.000 0.840 193 K CB 1.993 34.496 32.500 0.005 0.000 1.390 193 K HN 0.198 nan 8.250 nan 0.000 0.428 194 G N 2.419 111.224 108.800 0.007 0.000 2.462 194 G HA2 -0.090 3.871 3.960 0.001 0.000 0.685 194 G HA3 -0.090 3.871 3.960 0.001 0.000 0.685 194 G C -2.297 172.533 174.900 -0.116 0.000 1.295 194 G CA -0.402 44.686 45.100 -0.019 0.000 0.941 194 G HN 0.426 nan 8.290 nan 0.000 0.554 195 P HA 0.225 nan 4.420 nan 0.000 0.226 195 P C 1.099 178.259 177.300 -0.233 0.000 1.153 195 P CA 1.474 64.374 63.100 -0.333 0.000 0.777 195 P CB -0.040 31.223 31.700 -0.727 0.000 0.794 196 A N 2.530 125.258 122.820 -0.153 0.000 2.520 196 A HA 0.182 4.503 4.320 0.001 0.000 0.245 196 A C -0.969 176.621 177.584 0.012 0.000 1.072 196 A CA -0.771 51.288 52.037 0.036 0.000 0.761 196 A CB -0.256 18.796 19.000 0.086 0.000 1.004 196 A HN 0.139 nan 8.150 nan 0.000 0.499 197 P HA 0.133 nan 4.420 nan 0.000 0.234 197 P C -0.051 177.271 177.300 0.037 0.000 1.175 197 P CA 0.677 63.797 63.100 0.033 0.000 0.801 197 P CB 0.220 31.946 31.700 0.043 0.000 0.891 198 L N -0.557 120.710 121.223 0.072 0.000 2.327 198 L HA 0.430 4.771 4.340 0.001 0.000 0.258 198 L C 0.219 177.179 176.870 0.149 0.000 1.024 198 L CA -1.320 53.568 54.840 0.080 0.000 0.825 198 L CB 1.226 43.322 42.059 0.062 0.000 1.386 198 L HN -0.274 nan 8.230 nan 0.000 0.417 199 N N 0.969 119.745 118.700 0.125 0.000 2.415 199 N HA 0.287 5.028 4.740 0.001 0.000 0.248 199 N C -0.481 175.090 175.510 0.102 0.000 1.271 199 N CA -0.317 52.836 53.050 0.171 0.000 0.913 199 N CB 0.569 39.117 38.487 0.101 0.000 1.129 199 N HN 0.399 nan 8.380 nan 0.000 0.444 200 L N 0.737 121.966 121.223 0.010 0.000 2.540 200 L HA -0.009 4.332 4.340 0.001 0.000 0.276 200 L C 1.320 178.128 176.870 -0.104 0.000 1.212 200 L CA 0.250 54.985 54.840 -0.174 0.000 0.893 200 L CB 0.014 41.838 42.059 -0.392 0.000 1.138 200 L HN 0.473 nan 8.230 nan 0.000 0.491 201 E N 3.424 123.565 120.200 -0.098 0.000 2.414 201 E HA 0.068 4.418 4.350 0.001 0.000 0.263 201 E C -0.695 175.866 176.600 -0.064 0.000 1.000 201 E CA -0.601 55.765 56.400 -0.056 0.000 0.914 201 E CB 0.694 30.371 29.700 -0.037 0.000 0.948 201 E HN 0.281 nan 8.360 nan 0.000 0.444 202 I N 7.204 127.761 120.570 -0.021 0.000 2.315 202 I HA 0.260 4.431 4.170 0.001 0.000 0.291 202 I C -1.808 174.314 176.117 0.008 0.000 1.006 202 I CA -2.461 58.842 61.300 0.004 0.000 1.265 202 I CB 0.464 38.500 38.000 0.061 0.000 1.387 202 I HN 0.499 nan 8.210 nan 0.000 0.475 203 P HA 0.356 nan 4.420 nan 0.000 0.281 203 P C -0.661 176.628 177.300 -0.018 0.000 1.264 203 P CA -0.552 62.495 63.100 -0.088 0.000 0.824 203 P CB 1.331 32.827 31.700 -0.340 0.000 1.092 204 A N 2.141 124.907 122.820 -0.089 0.000 2.477 204 A HA 0.484 4.805 4.320 0.001 0.000 0.246 204 A C -0.426 177.095 177.584 -0.105 0.000 1.078 204 A CA 0.261 52.232 52.037 -0.111 0.000 0.770 204 A CB -0.763 18.185 19.000 -0.086 0.000 1.011 204 A HN 0.665 nan 8.150 nan 0.000 0.494 205 Y N -1.370 118.768 120.300 -0.270 0.000 2.656 205 Y HA 0.803 5.353 4.550 0.001 0.000 0.334 205 Y C -0.949 174.749 175.900 -0.336 0.000 1.179 205 Y CA -1.261 56.633 58.100 -0.343 0.000 1.050 205 Y CB 0.968 39.169 38.460 -0.430 0.000 1.308 205 Y HN 0.556 nan 8.280 nan 0.000 0.456 206 E N 0.825 120.891 120.200 -0.224 0.000 2.366 206 E HA 0.550 4.900 4.350 0.001 0.000 0.278 206 E C -1.949 174.491 176.600 -0.266 0.000 0.923 206 E CA -0.643 55.599 56.400 -0.262 0.000 0.761 206 E CB 2.108 31.726 29.700 -0.136 0.000 1.231 206 E HN 0.536 nan 8.360 nan 0.000 0.443 207 F N 0.981 120.935 119.950 0.007 0.000 2.377 207 F HA 0.452 4.980 4.527 0.001 0.000 0.328 207 F C 0.242 176.022 175.800 -0.033 0.000 1.094 207 F CA -0.201 57.787 58.000 -0.020 0.000 1.093 207 F CB 1.181 40.175 39.000 -0.010 0.000 1.214 207 F HN 0.298 nan 8.300 nan 0.000 0.518 208 D N 1.501 121.998 120.400 0.160 0.000 2.318 208 D HA 0.436 5.077 4.640 0.001 0.000 0.233 208 D C 0.173 176.501 176.300 0.047 0.000 1.348 208 D CA 0.623 54.666 54.000 0.073 0.000 0.983 208 D CB 0.386 41.203 40.800 0.029 0.000 1.416 208 D HN 0.774 nan 8.370 nan 0.000 0.558 209 G N 3.471 112.295 108.800 0.041 0.000 2.543 209 G HA2 -0.305 3.656 3.960 0.001 0.000 0.286 209 G HA3 -0.305 3.656 3.960 0.001 0.000 0.286 209 G C 0.365 175.269 174.900 0.006 0.000 1.153 209 G CA 0.301 45.412 45.100 0.018 0.000 0.968 209 G HN 0.514 nan 8.290 nan 0.000 0.544 210 D N 2.419 122.817 120.400 -0.004 0.000 2.427 210 D HA 0.271 4.911 4.640 0.001 0.000 0.224 210 D C 0.940 177.203 176.300 -0.062 0.000 1.157 210 D CA 0.895 54.881 54.000 -0.024 0.000 0.828 210 D CB 0.080 40.878 40.800 -0.004 0.000 0.974 210 D HN 0.765 nan 8.370 nan 0.000 0.498 211 K N -1.558 118.815 120.400 -0.045 0.000 2.509 211 K HA 0.628 4.949 4.320 0.001 0.000 0.266 211 K C -1.406 175.168 176.600 -0.043 0.000 0.987 211 K CA -0.949 55.292 56.287 -0.075 0.000 0.868 211 K CB 2.572 35.038 32.500 -0.056 0.000 1.421 211 K HN -0.174 nan 8.250 nan 0.000 0.444 212 V N 2.439 122.280 119.914 -0.121 0.000 2.735 212 V HA 0.568 4.689 4.120 0.001 0.000 0.310 212 V C -0.931 175.057 176.094 -0.177 0.000 1.061 212 V CA -0.957 61.236 62.300 -0.179 0.000 0.913 212 V CB 1.504 33.119 31.823 -0.347 0.000 1.005 212 V HN 0.766 nan 8.190 nan 0.000 0.428 213 I N 5.198 125.669 120.570 -0.164 0.000 2.355 213 I HA 0.693 4.863 4.170 0.001 0.000 0.288 213 I C -0.830 175.174 176.117 -0.187 0.000 0.999 213 I CA -0.607 60.608 61.300 -0.140 0.000 1.163 213 I CB 1.652 39.602 38.000 -0.083 0.000 1.316 213 I HN 0.289 nan 8.210 nan 0.000 0.454 214 V N 6.559 126.310 119.914 -0.273 0.000 2.432 214 V HA 0.940 5.061 4.120 0.001 0.000 0.275 214 V C 0.770 176.535 176.094 -0.549 0.000 1.043 214 V CA 0.295 62.308 62.300 -0.478 0.000 0.925 214 V CB 0.321 31.724 31.823 -0.700 0.000 0.985 214 V HN 1.156 nan 8.190 nan 0.000 0.466 215 G N 0.000 108.527 108.800 -0.454 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 45.062 45.100 -0.064 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925