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 1b0f_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL AXGGHFcGAT LIAPNFVMSA AHcVANVRAR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFEDGXYD XXPLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG XRNRGIASVL QELNVXTVVT DATA SEQUENCE SLcXXXXXXX XRRSNVcTLV GRAGVcFGDS GSPLVcXXNG XXLIHGIASF DATA SEQUENCE VRGGcAGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.006 0.000 1.063 16 I CA 0.000 61.301 61.300 0.001 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 17 V N 4.759 124.677 119.914 0.006 0.000 2.383 17 V HA 0.645 4.764 4.120 -0.000 0.000 0.275 17 V C 1.046 177.146 176.094 0.008 0.000 1.036 17 V CA 0.644 62.951 62.300 0.012 0.000 0.889 17 V CB 1.178 33.010 31.823 0.014 0.000 0.985 17 V HN 1.123 nan 8.190 nan 0.000 0.459 18 G N 3.729 112.535 108.800 0.009 0.000 2.149 18 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.235 18 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.235 18 G C 0.383 175.285 174.900 0.004 0.000 1.018 18 G CA 0.192 45.296 45.100 0.007 0.000 0.728 18 G HN 1.257 nan 8.290 nan 0.000 0.508 19 G N -0.456 108.345 108.800 0.001 0.000 3.099 19 G HA2 0.928 4.888 3.960 -0.000 0.000 0.151 19 G HA3 0.928 4.888 3.960 -0.000 0.000 0.151 19 G C 0.034 174.935 174.900 0.001 0.000 1.265 19 G CA -0.059 45.041 45.100 -0.001 0.000 0.981 19 G HN 1.205 nan 8.290 nan 0.000 0.601 20 R N -1.291 119.210 120.500 0.001 0.000 2.734 20 R HA 0.526 4.866 4.340 -0.000 0.000 0.271 20 R C -1.198 175.104 176.300 0.003 0.000 1.021 20 R CA -0.997 55.107 56.100 0.006 0.000 0.893 20 R CB 1.306 31.616 30.300 0.016 0.000 1.244 20 R HN 0.377 nan 8.270 nan 0.000 0.464 21 R N 0.842 121.346 120.500 0.007 0.000 2.449 21 R HA 0.291 4.631 4.340 -0.000 0.000 0.296 21 R C -0.008 176.322 176.300 0.051 0.000 1.047 21 R CA 0.306 56.412 56.100 0.010 0.000 1.018 21 R CB 0.878 31.192 30.300 0.024 0.000 0.962 21 R HN 0.652 nan 8.270 nan 0.000 0.428 22 A N 3.417 126.283 122.820 0.077 0.000 2.371 22 A HA 0.154 4.473 4.320 -0.000 0.000 0.257 22 A C 0.245 177.887 177.584 0.096 0.000 1.089 22 A CA -0.463 51.644 52.037 0.117 0.000 0.794 22 A CB 0.351 19.460 19.000 0.182 0.000 1.029 22 A HN 0.815 nan 8.150 nan 0.000 0.488 23 R N 1.906 122.366 120.500 -0.067 0.000 2.623 23 R HA 0.135 4.475 4.340 -0.000 0.000 0.271 23 R C -2.438 173.631 176.300 -0.385 0.000 1.043 23 R CA -1.011 54.984 56.100 -0.175 0.000 1.083 23 R CB 0.015 30.198 30.300 -0.195 0.000 0.974 23 R HN 0.385 nan 8.270 nan 0.000 0.436 24 P HA -0.100 nan 4.420 nan 0.000 0.255 24 P C -1.145 175.826 177.300 -0.548 0.000 1.173 24 P CA 0.953 63.424 63.100 -1.048 0.000 0.780 24 P CB 0.166 31.508 31.700 -0.598 0.000 0.758 25 H N 1.293 120.129 119.070 -0.391 0.000 2.886 25 H HA -0.192 4.364 4.556 -0.000 0.000 0.294 25 H C 1.180 176.313 175.328 -0.326 0.000 1.246 25 H CA 0.693 56.603 56.048 -0.230 0.000 1.142 25 H CB -1.769 27.896 29.762 -0.162 0.000 1.358 25 H HN 0.552 nan 8.280 nan 0.000 0.406 26 A N -0.763 121.791 122.820 -0.443 0.000 2.016 26 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 26 A C 0.783 177.709 177.584 -1.096 0.000 1.162 26 A CA 0.845 52.385 52.037 -0.829 0.000 0.662 26 A CB 0.034 18.390 19.000 -1.073 0.000 0.812 26 A HN 0.376 nan 8.150 nan 0.000 0.450 27 W N -0.833 120.309 121.300 -0.265 0.000 2.483 27 W HA 0.439 5.099 4.660 -0.000 0.000 0.291 27 W C -2.387 173.742 176.519 -0.651 0.000 0.997 27 W CA -2.017 54.949 57.345 -0.632 0.000 1.591 27 W CB 0.838 29.873 29.460 -0.709 0.000 1.434 27 W HN 0.085 nan 8.180 nan 0.000 0.420 28 P HA -0.160 nan 4.420 nan 0.000 0.234 28 P C 0.992 178.293 177.300 0.000 0.000 1.167 28 P CA 0.979 64.041 63.100 -0.063 0.000 0.763 28 P CB -0.118 31.594 31.700 0.021 0.000 0.835 29 F N -3.303 116.771 119.950 0.207 0.000 2.754 29 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 29 F C 0.860 176.765 175.800 0.176 0.000 1.122 29 F CA -1.064 57.035 58.000 0.164 0.000 1.400 29 F CB -1.304 37.775 39.000 0.131 0.000 1.117 29 F HN -0.246 nan 8.300 nan 0.000 0.587 30 M N 2.542 122.171 119.600 0.048 0.000 2.238 30 M HA 0.382 4.862 4.480 -0.000 0.000 0.350 30 M C -0.993 175.502 176.300 0.325 0.000 1.321 30 M CA -0.365 55.065 55.300 0.217 0.000 1.097 30 M CB 0.493 33.127 32.600 0.055 0.000 1.713 30 M HN -0.023 nan 8.290 nan 0.000 0.455 31 V N 4.073 124.205 119.914 0.363 0.000 2.735 31 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 31 V C -0.605 175.684 176.094 0.325 0.000 1.061 31 V CA -0.863 61.622 62.300 0.307 0.000 0.913 31 V CB 2.052 33.995 31.823 0.200 0.000 1.005 31 V HN 0.827 nan 8.190 nan 0.000 0.428 32 S N 4.644 120.427 115.700 0.138 0.000 2.474 32 S HA 0.627 5.097 4.470 -0.000 0.000 0.321 32 S C -0.687 173.817 174.600 -0.160 0.000 1.080 32 S CA -0.556 57.611 58.200 -0.054 0.000 1.106 32 S CB 0.221 63.133 63.200 -0.480 0.000 0.984 32 S HN 0.572 nan 8.310 nan 0.000 0.464 33 L N 5.276 126.286 121.223 -0.355 0.000 2.331 33 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 33 L C 0.179 176.726 176.870 -0.538 0.000 1.106 33 L CA -0.191 54.359 54.840 -0.484 0.000 0.824 33 L CB 0.976 42.521 42.059 -0.856 0.000 1.142 33 L HN 0.643 nan 8.230 nan 0.000 0.443 34 Q N 4.321 124.096 119.800 -0.042 0.000 2.389 34 Q HA 0.610 4.950 4.340 -0.000 0.000 0.277 34 Q C -1.260 174.965 176.000 0.374 0.000 1.082 34 Q CA -0.789 55.138 55.803 0.207 0.000 0.810 34 Q CB 3.400 32.174 28.738 0.060 0.000 1.374 34 Q HN 0.515 nan 8.270 nan 0.000 0.422 35 L N 1.756 123.162 121.223 0.304 0.000 2.356 35 L HA 0.725 5.065 4.340 -0.000 0.000 0.277 35 L C -0.243 176.649 176.870 0.037 0.000 0.996 35 L CA -0.308 54.572 54.840 0.066 0.000 0.822 35 L CB 1.625 43.569 42.059 -0.191 0.000 1.256 35 L HN 1.025 nan 8.230 nan 0.000 0.413 39 G N 0.381 109.217 108.800 0.060 0.000 2.370 39 G HA2 0.507 4.467 3.960 -0.000 0.000 0.317 39 G HA3 0.507 4.467 3.960 -0.000 0.000 0.317 39 G C -0.535 174.467 174.900 0.170 0.000 1.162 39 G CA -0.487 44.669 45.100 0.093 0.000 0.922 39 G HN 0.523 nan 8.290 nan 0.000 0.454 40 H N 1.862 120.937 119.070 0.009 0.000 3.034 40 H HA 0.165 4.721 4.556 -0.000 0.000 0.324 40 H C 0.632 176.032 175.328 0.120 0.000 1.015 40 H CA 0.522 56.550 56.048 -0.033 0.000 1.429 40 H CB 0.372 30.019 29.762 -0.191 0.000 1.429 40 H HN 0.508 nan 8.280 nan 0.000 0.585 41 F N 1.197 120.906 119.950 -0.401 0.000 2.834 41 F HA 0.423 4.950 4.527 -0.000 0.000 0.332 41 F C -0.484 175.154 175.800 -0.270 0.000 1.056 41 F CA -0.735 57.147 58.000 -0.198 0.000 1.178 41 F CB 0.042 38.995 39.000 -0.079 0.000 1.037 41 F HN 0.464 nan 8.300 nan 0.000 0.580 42 c N 0.716 118.622 118.600 -1.156 0.000 3.285 42 c HA 0.769 5.339 4.570 -0.000 0.000 0.325 42 c C 0.457 174.242 174.090 -0.508 0.000 1.304 42 c CA -0.599 55.335 56.329 -0.658 0.000 1.319 42 c CB 1.206 43.377 42.510 -0.566 0.000 1.640 42 c HN 0.696 nan 8.230 nan 0.000 0.477 43 G N 0.568 109.316 108.800 -0.087 0.000 2.461 43 G HA2 0.867 4.827 3.960 -0.000 0.000 0.329 43 G HA3 0.867 4.827 3.960 -0.000 0.000 0.329 43 G C -0.831 174.093 174.900 0.040 0.000 1.170 43 G CA 0.323 45.497 45.100 0.123 0.000 0.935 43 G HN 1.477 nan 8.290 nan 0.000 0.492 44 A N -0.231 122.659 122.820 0.117 0.000 2.610 44 A HA 0.857 5.177 4.320 -0.000 0.000 0.291 44 A C -0.527 177.156 177.584 0.165 0.000 1.086 44 A CA -0.605 51.487 52.037 0.090 0.000 0.677 44 A CB 1.471 20.497 19.000 0.043 0.000 1.278 44 A HN 0.849 nan 8.150 nan 0.000 0.414 45 T N 1.146 115.785 114.554 0.141 0.000 2.841 45 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 45 T C -0.684 174.110 174.700 0.156 0.000 1.000 45 T CA -0.336 61.881 62.100 0.194 0.000 0.977 45 T CB 1.222 70.147 68.868 0.095 0.000 0.979 45 T HN 0.705 nan 8.240 nan 0.000 0.446 46 L N 4.877 126.230 121.223 0.217 0.000 2.360 46 L HA 0.446 4.785 4.340 -0.000 0.000 0.276 46 L C 0.668 177.603 176.870 0.109 0.000 1.121 46 L CA 0.099 55.033 54.840 0.158 0.000 0.845 46 L CB -0.011 42.159 42.059 0.185 0.000 1.143 46 L HN 0.772 nan 8.230 nan 0.000 0.452 47 I N 2.202 122.810 120.570 0.064 0.000 4.240 47 I HA 0.733 4.903 4.170 -0.000 0.000 0.331 47 I C 0.258 176.377 176.117 0.004 0.000 1.381 47 I CA -0.034 61.270 61.300 0.006 0.000 1.136 47 I CB 0.145 38.114 38.000 -0.052 0.000 1.137 47 I HN 0.586 nan 8.210 nan 0.000 0.411 48 A N 0.931 123.786 122.820 0.058 0.000 2.597 48 A HA 0.572 4.892 4.320 -0.000 0.000 0.292 48 A C -2.540 175.082 177.584 0.063 0.000 1.057 48 A CA -0.716 51.361 52.037 0.068 0.000 0.674 48 A CB 0.408 19.485 19.000 0.128 0.000 1.278 48 A HN -0.121 nan 8.150 nan 0.000 0.416 49 P HA -0.131 nan 4.420 nan 0.000 0.220 49 P C 0.525 177.737 177.300 -0.148 0.000 1.144 49 P CA 2.001 65.082 63.100 -0.031 0.000 0.800 49 P CB 0.100 31.791 31.700 -0.016 0.000 0.772 50 N N -2.369 116.270 118.700 -0.101 0.000 2.365 50 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 50 N C -0.802 174.461 175.510 -0.412 0.000 1.287 50 N CA -0.310 52.552 53.050 -0.313 0.000 0.882 50 N CB -0.236 38.050 38.487 -0.336 0.000 1.250 50 N HN 0.018 nan 8.380 nan 0.000 0.507 51 F N -0.175 119.690 119.950 -0.141 0.000 2.574 51 F HA 0.539 5.066 4.527 -0.000 0.000 0.313 51 F C -0.512 175.239 175.800 -0.082 0.000 1.130 51 F CA -0.904 57.028 58.000 -0.114 0.000 0.936 51 F CB 2.384 41.295 39.000 -0.148 0.000 1.219 51 F HN -0.283 nan 8.300 nan 0.000 0.445 52 V N 4.371 124.367 119.914 0.136 0.000 2.769 52 V HA 0.525 4.644 4.120 -0.000 0.000 0.312 52 V C -0.544 175.599 176.094 0.081 0.000 1.061 52 V CA -0.799 61.554 62.300 0.089 0.000 0.931 52 V CB 2.224 34.084 31.823 0.062 0.000 1.010 52 V HN 0.794 nan 8.190 nan 0.000 0.433 53 M N 3.303 122.935 119.600 0.053 0.000 2.383 53 M HA 0.711 5.191 4.480 -0.000 0.000 0.325 53 M C -0.516 175.800 176.300 0.027 0.000 1.092 53 M CA 0.145 55.462 55.300 0.029 0.000 0.961 53 M CB 1.828 34.428 32.600 0.001 0.000 1.672 53 M HN 0.803 nan 8.290 nan 0.000 0.438 54 S N 2.494 118.200 115.700 0.009 0.000 2.790 54 S HA 0.866 5.336 4.470 -0.000 0.000 0.292 54 S C -1.591 172.967 174.600 -0.070 0.000 1.197 54 S CA -0.471 57.713 58.200 -0.027 0.000 0.851 54 S CB 1.567 64.738 63.200 -0.050 0.000 1.217 54 S HN 0.867 nan 8.310 nan 0.000 0.526 55 A N 0.909 123.639 122.820 -0.150 0.000 2.328 55 A HA 0.712 5.032 4.320 -0.000 0.000 0.284 55 A C 1.261 178.646 177.584 -0.332 0.000 1.160 55 A CA 0.185 52.076 52.037 -0.244 0.000 0.818 55 A CB 0.247 19.028 19.000 -0.365 0.000 1.087 55 A HN 1.434 nan 8.150 nan 0.000 0.504 56 A N 1.723 124.320 122.820 -0.372 0.000 1.986 56 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 56 A C 1.756 179.072 177.584 -0.447 0.000 1.171 56 A CA 1.954 53.694 52.037 -0.495 0.000 0.640 56 A CB -1.005 17.435 19.000 -0.935 0.000 0.811 56 A HN 1.097 nan 8.150 nan 0.000 0.451 57 H N -2.335 116.515 119.070 -0.366 0.000 2.555 57 H HA 0.012 4.568 4.556 -0.000 0.000 0.269 57 H C 1.792 177.149 175.328 0.049 0.000 0.988 57 H CA 1.049 57.058 56.048 -0.064 0.000 1.178 57 H CB -0.658 29.142 29.762 0.062 0.000 1.373 57 H HN 0.448 nan 8.280 nan 0.000 0.588 58 c N 1.206 119.657 118.600 -0.248 0.000 2.486 58 c HA -0.050 4.520 4.570 -0.000 0.000 0.279 58 c C 2.885 177.086 174.090 0.184 0.000 1.302 58 c CA 0.842 57.176 56.329 0.009 0.000 1.720 58 c CB -0.515 41.953 42.510 -0.071 0.000 2.030 58 c HN 0.661 nan 8.230 nan 0.000 0.490 59 V N -0.288 119.683 119.914 0.096 0.000 3.623 59 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 59 V C 2.141 178.280 176.094 0.075 0.000 1.248 59 V CA 0.982 63.346 62.300 0.106 0.000 1.156 59 V CB -1.431 30.444 31.823 0.087 0.000 0.870 59 V HN 0.357 nan 8.190 nan 0.000 0.453 60 A N 2.006 124.883 122.820 0.095 0.000 1.885 60 A HA -0.303 4.016 4.320 -0.000 0.000 0.215 60 A C 1.503 179.137 177.584 0.084 0.000 1.255 60 A CA 2.535 54.652 52.037 0.133 0.000 0.692 60 A CB -0.966 18.164 19.000 0.217 0.000 0.842 60 A HN 0.665 nan 8.150 nan 0.000 0.465 61 N N -1.644 117.094 118.700 0.063 0.000 2.816 61 N HA 0.462 5.202 4.740 -0.000 0.000 0.236 61 N C -0.242 175.250 175.510 -0.030 0.000 1.076 61 N CA 0.215 53.277 53.050 0.020 0.000 0.902 61 N CB 1.221 39.721 38.487 0.021 0.000 1.149 61 N HN 0.065 nan 8.380 nan 0.000 0.506 62 V N 1.867 121.774 119.914 -0.012 0.000 3.093 62 V HA 0.059 4.179 4.120 -0.000 0.000 0.251 62 V C 1.644 177.748 176.094 0.017 0.000 1.719 62 V CA -0.006 62.303 62.300 0.016 0.000 1.026 62 V CB -0.094 31.743 31.823 0.024 0.000 0.926 62 V HN 0.409 nan 8.190 nan 0.000 0.396 63 R N 1.900 122.402 120.500 0.004 0.000 2.237 63 R HA 0.192 4.532 4.340 -0.000 0.000 0.219 63 R C 1.047 177.352 176.300 0.008 0.000 1.080 63 R CA 1.129 57.232 56.100 0.005 0.000 0.995 63 R CB -0.081 30.217 30.300 -0.002 0.000 0.875 63 R HN 0.451 nan 8.270 nan 0.000 0.462 64 A N 1.916 124.738 122.820 0.003 0.000 2.969 64 A HA 0.421 4.741 4.320 -0.000 0.000 0.328 64 A C -0.638 176.961 177.584 0.026 0.000 1.355 64 A CA -0.514 51.525 52.037 0.003 0.000 1.018 64 A CB 0.123 19.112 19.000 -0.018 0.000 1.159 64 A HN 0.145 nan 8.150 nan 0.000 0.505 65 R N 0.375 120.946 120.500 0.119 0.000 2.764 65 R HA 0.282 4.622 4.340 -0.000 0.000 0.250 65 R C -1.739 174.603 176.300 0.070 0.000 1.122 65 R CA -0.732 55.415 56.100 0.078 0.000 1.022 65 R CB 1.870 32.197 30.300 0.045 0.000 1.266 65 R HN 0.182 nan 8.270 nan 0.000 0.454 66 V N 3.694 123.661 119.914 0.087 0.000 2.320 66 V HA 0.196 4.316 4.120 -0.000 0.000 0.265 66 V C 0.112 176.269 176.094 0.106 0.000 1.048 66 V CA -0.586 61.769 62.300 0.093 0.000 0.865 66 V CB 1.257 33.165 31.823 0.142 0.000 1.043 66 V HN 0.433 nan 8.190 nan 0.000 0.474 67 V N 7.426 127.367 119.914 0.045 0.000 2.432 67 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 67 V C 0.148 176.302 176.094 0.099 0.000 1.046 67 V CA -0.168 62.155 62.300 0.039 0.000 0.945 67 V CB 1.097 32.901 31.823 -0.031 0.000 0.992 67 V HN 0.605 nan 8.190 nan 0.000 0.471 68 L N 3.451 124.760 121.223 0.143 0.000 2.334 68 L HA 0.779 5.118 4.340 -0.000 0.000 0.270 68 L C 1.209 178.183 176.870 0.173 0.000 1.018 68 L CA -0.334 54.622 54.840 0.193 0.000 0.811 68 L CB 1.476 43.685 42.059 0.249 0.000 1.271 68 L HN 0.810 nan 8.230 nan 0.000 0.443 69 G N 1.045 109.973 108.800 0.212 0.000 2.176 69 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.252 69 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.252 69 G C 0.053 175.145 174.900 0.320 0.000 1.024 69 G CA 0.224 45.463 45.100 0.233 0.000 0.755 69 G HN 0.926 nan 8.290 nan 0.000 0.507 70 A N -1.560 121.451 122.820 0.318 0.000 2.281 70 A HA 0.919 5.238 4.320 -0.000 0.000 0.329 70 A C 0.434 178.266 177.584 0.414 0.000 1.122 70 A CA 0.695 52.916 52.037 0.306 0.000 0.850 70 A CB 1.292 20.377 19.000 0.141 0.000 1.207 70 A HN 1.211 nan 8.150 nan 0.000 0.495 71 H N -0.382 118.819 119.070 0.219 0.000 1.874 71 H HA 0.191 4.746 4.556 -0.000 0.000 0.163 71 H C -0.354 175.140 175.328 0.276 0.000 0.956 71 H CA 0.577 56.707 56.048 0.136 0.000 0.967 71 H CB 0.421 30.030 29.762 -0.254 0.000 0.950 71 H HN 0.539 nan 8.280 nan 0.000 0.345 72 N N 1.667 120.432 118.700 0.108 0.000 2.564 72 N HA 0.137 4.877 4.740 -0.000 0.000 0.248 72 N C 0.494 176.025 175.510 0.035 0.000 0.986 72 N CA -0.130 52.946 53.050 0.043 0.000 0.921 72 N CB 0.753 39.274 38.487 0.056 0.000 1.136 72 N HN 0.427 nan 8.380 nan 0.000 0.509 73 L N 1.411 122.616 121.223 -0.030 0.000 2.265 73 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 73 L C 1.998 178.824 176.870 -0.073 0.000 1.117 73 L CA 1.004 55.757 54.840 -0.145 0.000 0.782 73 L CB -0.386 41.460 42.059 -0.354 0.000 0.914 73 L HN 0.508 nan 8.230 nan 0.000 0.441 74 S N -0.018 115.664 115.700 -0.030 0.000 2.461 74 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 74 S C 0.993 175.592 174.600 -0.002 0.000 1.005 74 S CA -0.346 57.846 58.200 -0.014 0.000 0.942 74 S CB -0.229 62.970 63.200 -0.002 0.000 0.776 74 S HN 0.506 nan 8.310 nan 0.000 0.514 75 R N 1.585 122.091 120.500 0.009 0.000 2.643 75 R HA 0.537 4.877 4.340 -0.000 0.000 0.272 75 R C -0.324 175.987 176.300 0.018 0.000 0.995 75 R CA -1.173 54.939 56.100 0.019 0.000 1.032 75 R CB 0.623 30.944 30.300 0.034 0.000 1.126 75 R HN 0.280 nan 8.270 nan 0.000 0.505 76 R N 1.199 121.709 120.500 0.017 0.000 2.296 76 R HA 0.148 4.488 4.340 -0.000 0.000 0.323 76 R C -1.085 175.232 176.300 0.028 0.000 1.067 76 R CA -0.145 55.964 56.100 0.014 0.000 0.946 76 R CB 0.644 30.949 30.300 0.008 0.000 0.991 76 R HN 0.665 nan 8.270 nan 0.000 0.448 77 E N 4.666 124.887 120.200 0.036 0.000 2.187 77 E HA 0.192 4.542 4.350 -0.000 0.000 0.268 77 E C -1.868 174.755 176.600 0.039 0.000 0.896 77 E CA -2.317 54.117 56.400 0.058 0.000 0.766 77 E CB 2.334 32.097 29.700 0.104 0.000 1.142 77 E HN 0.560 nan 8.360 nan 0.000 0.408 78 P HA -0.015 nan 4.420 nan 0.000 0.245 78 P C 0.725 178.026 177.300 0.002 0.000 1.206 78 P CA 0.516 63.621 63.100 0.008 0.000 0.781 78 P CB 0.435 32.136 31.700 0.003 0.000 0.994 79 T N -0.252 114.313 114.554 0.019 0.000 2.951 79 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 79 T C 1.080 175.796 174.700 0.025 0.000 1.073 79 T CA 0.370 62.466 62.100 -0.006 0.000 1.134 79 T CB -0.222 68.648 68.868 0.003 0.000 0.884 79 T HN 0.195 nan 8.240 nan 0.000 0.479 80 R N 2.047 122.575 120.500 0.046 0.000 2.570 80 R HA 0.257 4.597 4.340 -0.000 0.000 0.277 80 R C -0.037 176.254 176.300 -0.014 0.000 1.039 80 R CA 0.431 56.553 56.100 0.037 0.000 1.065 80 R CB 0.314 30.628 30.300 0.024 0.000 0.964 80 R HN 0.419 nan 8.270 nan 0.000 0.428 81 Q N 1.531 121.319 119.800 -0.020 0.000 2.337 81 Q HA 0.390 4.729 4.340 -0.000 0.000 0.270 81 Q C -1.266 174.606 176.000 -0.212 0.000 1.043 81 Q CA -0.762 54.957 55.803 -0.139 0.000 0.794 81 Q CB 2.896 31.615 28.738 -0.031 0.000 1.281 81 Q HN 0.291 nan 8.270 nan 0.000 0.446 82 V N 3.605 123.282 119.914 -0.394 0.000 2.448 82 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 82 V C -0.843 174.942 176.094 -0.516 0.000 1.025 82 V CA -0.494 61.628 62.300 -0.297 0.000 0.859 82 V CB 0.603 32.331 31.823 -0.159 0.000 0.988 82 V HN 0.587 nan 8.190 nan 0.000 0.431 83 F N 1.928 121.881 119.950 0.004 0.000 2.618 83 F HA 0.891 5.418 4.527 -0.000 0.000 0.332 83 F C 0.489 176.288 175.800 -0.002 0.000 1.061 83 F CA -0.724 57.275 58.000 -0.003 0.000 0.974 83 F CB 1.823 40.818 39.000 -0.009 0.000 1.310 83 F HN 0.556 nan 8.300 nan 0.000 0.491 84 A N 0.401 123.349 122.820 0.214 0.000 2.354 84 A HA 0.779 5.099 4.320 -0.000 0.000 0.321 84 A C -1.146 176.490 177.584 0.087 0.000 1.125 84 A CA -0.756 51.349 52.037 0.113 0.000 0.799 84 A CB 1.078 20.121 19.000 0.073 0.000 1.293 84 A HN 0.483 nan 8.150 nan 0.000 0.452 85 V N 0.796 120.745 119.914 0.059 0.000 2.775 85 V HA 0.187 4.307 4.120 -0.000 0.000 0.299 85 V C 1.105 177.204 176.094 0.009 0.000 1.062 85 V CA 0.768 63.086 62.300 0.031 0.000 1.063 85 V CB 1.234 33.083 31.823 0.044 0.000 0.994 85 V HN 1.130 nan 8.190 nan 0.000 0.483 86 Q N 3.315 123.104 119.800 -0.018 0.000 2.384 86 Q HA 0.331 4.671 4.340 -0.000 0.000 0.264 86 Q C 0.454 176.432 176.000 -0.037 0.000 0.825 86 Q CA 0.030 55.816 55.803 -0.028 0.000 0.984 86 Q CB 0.837 29.546 28.738 -0.049 0.000 1.183 86 Q HN 0.726 nan 8.270 nan 0.000 0.537 87 R N 0.189 120.670 120.500 -0.032 0.000 2.626 87 R HA 0.515 4.855 4.340 -0.000 0.000 0.274 87 R C -1.580 174.675 176.300 -0.074 0.000 1.031 87 R CA -0.636 55.406 56.100 -0.097 0.000 0.898 87 R CB 2.081 32.327 30.300 -0.089 0.000 1.222 87 R HN 0.061 nan 8.270 nan 0.000 0.455 88 I N 2.538 122.975 120.570 -0.221 0.000 2.404 88 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 88 I C -1.046 174.915 176.117 -0.260 0.000 0.992 88 I CA -0.445 60.804 61.300 -0.085 0.000 1.149 88 I CB 1.200 39.182 38.000 -0.031 0.000 1.315 88 I HN 0.359 nan 8.210 nan 0.000 0.446 89 F N 4.143 124.184 119.950 0.151 0.000 2.518 89 F HA 0.564 5.091 4.527 -0.000 0.000 0.323 89 F C 0.047 176.092 175.800 0.408 0.000 1.129 89 F CA -0.589 57.562 58.000 0.251 0.000 0.920 89 F CB 1.578 40.678 39.000 0.165 0.000 1.160 89 F HN 0.346 nan 8.300 nan 0.000 0.440 90 E N 0.881 121.393 120.200 0.520 0.000 2.367 90 E HA 0.313 4.663 4.350 -0.000 0.000 0.273 90 E C -1.717 174.918 176.600 0.059 0.000 0.903 90 E CA -0.921 55.661 56.400 0.304 0.000 0.764 90 E CB 2.863 32.666 29.700 0.172 0.000 1.252 90 E HN 0.476 nan 8.360 nan 0.000 0.446 91 D N 1.278 121.456 120.400 -0.371 0.000 2.443 91 D HA 0.373 5.013 4.640 -0.000 0.000 0.281 91 D C -0.096 176.029 176.300 -0.292 0.000 1.210 91 D CA 0.511 54.172 54.000 -0.565 0.000 0.875 91 D CB 0.397 40.282 40.800 -1.525 0.000 1.125 91 D HN 0.728 nan 8.370 nan 0.000 0.503 99 L N 1.277 122.461 121.223 -0.065 0.000 2.913 99 L HA 0.420 4.760 4.340 -0.000 0.000 0.283 99 L C -0.219 176.752 176.870 0.169 0.000 1.336 99 L CA -0.061 54.814 54.840 0.059 0.000 0.815 99 L CB 0.639 42.598 42.059 -0.167 0.000 1.188 99 L HN 0.138 nan 8.230 nan 0.000 0.551 100 L N -0.373 120.958 121.223 0.179 0.000 2.330 100 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 100 L C 0.531 177.563 176.870 0.270 0.000 1.013 100 L CA -0.644 54.317 54.840 0.202 0.000 0.816 100 L CB 1.557 43.690 42.059 0.122 0.000 1.287 100 L HN 0.329 nan 8.230 nan 0.000 0.435 101 N N 0.698 119.561 118.700 0.270 0.000 2.727 101 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 101 N C -0.536 174.993 175.510 0.031 0.000 1.048 101 N CA 0.311 53.458 53.050 0.162 0.000 0.714 101 N CB -0.688 37.870 38.487 0.118 0.000 0.959 101 N HN 0.640 nan 8.380 nan 0.000 0.544 102 D N 1.533 121.980 120.400 0.079 0.000 2.671 102 D HA 0.293 4.933 4.640 -0.000 0.000 0.228 102 D C -0.309 175.896 176.300 -0.159 0.000 1.102 102 D CA 0.311 54.269 54.000 -0.070 0.000 1.044 102 D CB -0.139 40.737 40.800 0.127 0.000 1.113 102 D HN 0.435 nan 8.370 nan 0.000 0.480 103 I N 0.819 121.243 120.570 -0.243 0.000 2.722 103 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 103 I C -1.796 174.299 176.117 -0.037 0.000 1.161 103 I CA -0.895 60.308 61.300 -0.162 0.000 1.032 103 I CB 2.228 40.064 38.000 -0.273 0.000 1.244 103 I HN -0.155 nan 8.210 nan 0.000 0.421 104 V N 8.120 128.062 119.914 0.048 0.000 2.733 104 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 104 V C -1.086 175.101 176.094 0.154 0.000 1.084 104 V CA -0.390 61.998 62.300 0.147 0.000 0.905 104 V CB 2.153 34.006 31.823 0.050 0.000 1.010 104 V HN 0.578 nan 8.190 nan 0.000 0.424 105 I N 7.159 127.859 120.570 0.217 0.000 2.339 105 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 105 I C -0.691 175.608 176.117 0.304 0.000 0.994 105 I CA -0.497 60.884 61.300 0.135 0.000 1.191 105 I CB 1.577 39.485 38.000 -0.153 0.000 1.343 105 I HN 0.405 nan 8.210 nan 0.000 0.458 106 L N 6.816 128.173 121.223 0.222 0.000 2.298 106 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 106 L C -0.063 176.862 176.870 0.091 0.000 1.013 106 L CA -0.417 54.526 54.840 0.173 0.000 0.824 106 L CB 1.462 43.575 42.059 0.090 0.000 1.221 106 L HN 0.589 nan 8.230 nan 0.000 0.418 107 Q N 3.743 123.560 119.800 0.028 0.000 2.267 107 Q HA 0.475 4.815 4.340 -0.000 0.000 0.255 107 Q C -0.902 174.924 176.000 -0.291 0.000 0.923 107 Q CA -0.583 54.964 55.803 -0.426 0.000 0.925 107 Q CB 1.216 29.689 28.738 -0.442 0.000 1.195 107 Q HN 0.572 nan 8.270 nan 0.000 0.417 108 L N 2.935 123.926 121.223 -0.387 0.000 2.456 108 L HA 0.153 4.493 4.340 -0.000 0.000 0.257 108 L C 1.505 178.260 176.870 -0.192 0.000 1.162 108 L CA -0.625 54.066 54.840 -0.248 0.000 0.808 108 L CB 0.319 42.135 42.059 -0.406 0.000 1.136 108 L HN 0.813 nan 8.230 nan 0.000 0.466 109 N N 0.154 118.828 118.700 -0.044 0.000 2.521 109 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 109 N C 0.200 175.734 175.510 0.040 0.000 1.146 109 N CA 0.527 53.583 53.050 0.010 0.000 0.893 109 N CB 0.471 39.000 38.487 0.069 0.000 0.975 109 N HN 0.716 nan 8.380 nan 0.000 0.451 110 G N -1.468 107.332 108.800 -0.000 0.000 2.731 110 G HA2 0.543 4.503 3.960 -0.000 0.000 0.309 110 G HA3 0.543 4.503 3.960 -0.000 0.000 0.309 110 G C -1.843 172.890 174.900 -0.279 0.000 1.273 110 G CA -0.540 44.583 45.100 0.038 0.000 0.798 110 G HN 0.100 nan 8.290 nan 0.000 0.509 111 S N -0.570 115.039 115.700 -0.152 0.000 2.557 111 S HA 0.716 5.186 4.470 -0.000 0.000 0.291 111 S C 0.261 174.807 174.600 -0.090 0.000 1.116 111 S CA -0.064 57.974 58.200 -0.270 0.000 0.992 111 S CB 1.542 64.686 63.200 -0.093 0.000 1.028 111 S HN 1.320 nan 8.310 nan 0.000 0.484 112 A N 2.342 125.042 122.820 -0.200 0.000 2.498 112 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 112 A C 0.415 178.092 177.584 0.155 0.000 1.068 112 A CA -0.047 52.103 52.037 0.188 0.000 0.766 112 A CB -0.242 18.832 19.000 0.123 0.000 1.003 112 A HN 0.674 nan 8.150 nan 0.000 0.497 113 T N 4.540 119.205 114.554 0.186 0.000 2.738 113 T HA 0.279 4.629 4.350 -0.000 0.000 0.294 113 T C 0.415 175.165 174.700 0.084 0.000 0.914 113 T CA -0.202 61.961 62.100 0.106 0.000 1.052 113 T CB -0.308 68.611 68.868 0.085 0.000 0.897 113 T HN 0.367 nan 8.240 nan 0.000 0.522 114 I N 5.483 126.092 120.570 0.064 0.000 2.668 114 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 114 I C 0.742 176.883 176.117 0.039 0.000 1.168 114 I CA 0.060 61.394 61.300 0.056 0.000 1.424 114 I CB -0.730 37.299 38.000 0.048 0.000 1.377 114 I HN 0.779 nan 8.210 nan 0.000 0.560 115 N N 4.507 123.227 118.700 0.033 0.000 3.587 115 N HA 0.461 5.201 4.740 -0.000 0.000 0.339 115 N C 0.294 175.801 175.510 -0.004 0.000 1.636 115 N CA -0.136 52.919 53.050 0.008 0.000 0.788 115 N CB 0.188 38.672 38.487 -0.006 0.000 2.205 115 N HN 0.255 nan 8.380 nan 0.000 0.600 116 A N -0.636 122.163 122.820 -0.034 0.000 2.015 116 A HA -0.024 4.295 4.320 -0.000 0.000 0.219 116 A C 1.232 178.774 177.584 -0.070 0.000 1.163 116 A CA 1.535 53.541 52.037 -0.051 0.000 0.646 116 A CB -1.266 17.690 19.000 -0.073 0.000 0.806 116 A HN 0.725 nan 8.150 nan 0.000 0.448 117 N N -1.254 117.385 118.700 -0.101 0.000 2.409 117 N HA 0.145 4.884 4.740 -0.000 0.000 0.174 117 N C -0.436 175.091 175.510 0.029 0.000 1.037 117 N CA 0.470 53.452 53.050 -0.113 0.000 0.898 117 N CB 0.559 38.879 38.487 -0.278 0.000 1.010 117 N HN 0.172 nan 8.380 nan 0.000 0.445 118 V N 1.963 121.901 119.914 0.040 0.000 2.293 118 V HA 0.290 4.409 4.120 -0.000 0.000 0.275 118 V C -0.566 175.585 176.094 0.096 0.000 1.021 118 V CA -0.503 61.853 62.300 0.094 0.000 0.815 118 V CB 0.918 32.807 31.823 0.109 0.000 1.025 118 V HN 0.147 nan 8.190 nan 0.000 0.448 119 Q N 2.425 122.300 119.800 0.125 0.000 2.399 119 Q HA 0.659 4.999 4.340 -0.000 0.000 0.276 119 Q C -1.123 175.004 176.000 0.211 0.000 1.098 119 Q CA -0.903 54.988 55.803 0.147 0.000 0.827 119 Q CB 3.279 32.106 28.738 0.147 0.000 1.386 119 Q HN 0.463 nan 8.270 nan 0.000 0.443 120 V N 1.177 121.195 119.914 0.173 0.000 2.509 120 V HA 0.421 4.541 4.120 -0.000 0.000 0.284 120 V C 0.034 176.228 176.094 0.166 0.000 1.047 120 V CA -0.317 62.077 62.300 0.156 0.000 0.952 120 V CB 1.240 33.112 31.823 0.081 0.000 0.988 120 V HN 0.871 nan 8.190 nan 0.000 0.469 121 A N 4.877 127.754 122.820 0.096 0.000 2.304 121 A HA 0.593 4.912 4.320 -0.000 0.000 0.271 121 A C -0.148 177.358 177.584 -0.129 0.000 1.091 121 A CA -0.410 51.540 52.037 -0.145 0.000 0.812 121 A CB 0.499 19.209 19.000 -0.483 0.000 1.056 121 A HN 0.819 nan 8.150 nan 0.000 0.489 122 Q N 0.080 119.778 119.800 -0.169 0.000 2.309 122 Q HA 0.614 4.954 4.340 -0.000 0.000 0.264 122 Q C -1.163 174.743 176.000 -0.157 0.000 1.008 122 Q CA -0.477 55.255 55.803 -0.118 0.000 0.853 122 Q CB 1.963 30.663 28.738 -0.064 0.000 1.314 122 Q HN 0.681 nan 8.270 nan 0.000 0.448 123 L N 2.087 123.227 121.223 -0.140 0.000 2.334 123 L HA 0.657 4.997 4.340 -0.000 0.000 0.270 123 L C -2.057 174.707 176.870 -0.176 0.000 1.018 123 L CA -2.185 52.552 54.840 -0.172 0.000 0.811 123 L CB 0.791 42.764 42.059 -0.144 0.000 1.271 123 L HN 0.436 nan 8.230 nan 0.000 0.443 124 P HA 0.209 nan 4.420 nan 0.000 0.279 124 P C -0.947 176.271 177.300 -0.136 0.000 1.282 124 P CA -0.437 62.518 63.100 -0.241 0.000 0.788 124 P CB 0.800 32.155 31.700 -0.575 0.000 1.139 125 A N 0.286 123.061 122.820 -0.074 0.000 2.340 125 A HA 0.211 4.530 4.320 -0.000 0.000 0.268 125 A C 0.434 177.991 177.584 -0.045 0.000 1.100 125 A CA -0.258 51.750 52.037 -0.047 0.000 0.803 125 A CB -0.305 18.680 19.000 -0.024 0.000 1.043 125 A HN 0.531 nan 8.150 nan 0.000 0.488 126 Q N 0.767 120.546 119.800 -0.036 0.000 2.320 126 Q HA 0.326 4.666 4.340 -0.000 0.000 0.311 126 Q C 1.067 177.046 176.000 -0.034 0.000 1.083 126 Q CA 1.940 57.724 55.803 -0.032 0.000 1.001 126 Q CB -0.401 28.326 28.738 -0.019 0.000 1.074 126 Q HN 2.083 nan 8.270 nan 0.000 0.379 127 G N 3.979 112.751 108.800 -0.047 0.000 2.143 127 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.249 127 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.249 127 G C 0.082 174.976 174.900 -0.011 0.000 0.981 127 G CA 0.178 45.254 45.100 -0.040 0.000 0.665 127 G HN 0.698 nan 8.290 nan 0.000 0.528 128 R N 0.374 120.880 120.500 0.010 0.000 2.441 128 R HA 0.405 4.745 4.340 -0.000 0.000 0.300 128 R C 0.651 177.017 176.300 0.109 0.000 1.284 128 R CA -0.603 55.535 56.100 0.064 0.000 1.069 128 R CB 0.064 30.422 30.300 0.098 0.000 1.087 128 R HN 0.190 nan 8.270 nan 0.000 0.519 129 R N 3.760 124.289 120.500 0.049 0.000 2.347 129 R HA 0.153 4.493 4.340 -0.000 0.000 0.304 129 R C -0.433 175.865 176.300 -0.004 0.000 1.072 129 R CA -0.040 56.078 56.100 0.029 0.000 0.980 129 R CB 0.474 30.776 30.300 0.004 0.000 0.986 129 R HN 0.533 nan 8.270 nan 0.000 0.448 130 L N 2.914 124.114 121.223 -0.038 0.000 2.395 130 L HA 0.406 4.745 4.340 -0.000 0.000 0.269 130 L C 1.037 177.858 176.870 -0.083 0.000 1.133 130 L CA -0.272 54.492 54.840 -0.128 0.000 0.812 130 L CB 1.415 43.346 42.059 -0.215 0.000 1.125 130 L HN 0.769 nan 8.230 nan 0.000 0.452 131 G N 1.159 109.906 108.800 -0.088 0.000 2.451 131 G HA2 0.127 4.087 3.960 -0.000 0.000 0.303 131 G HA3 0.127 4.087 3.960 -0.000 0.000 0.303 131 G C -0.398 174.466 174.900 -0.060 0.000 1.166 131 G CA -0.552 44.512 45.100 -0.060 0.000 0.884 131 G HN 0.736 nan 8.290 nan 0.000 0.514 132 N N -0.124 118.551 118.700 -0.041 0.000 2.411 132 N HA 0.349 5.089 4.740 -0.000 0.000 0.261 132 N C 1.365 176.850 175.510 -0.041 0.000 1.248 132 N CA 1.569 54.597 53.050 -0.036 0.000 0.885 132 N CB 0.287 38.760 38.487 -0.022 0.000 1.062 132 N HN 0.986 nan 8.380 nan 0.000 0.471 133 G N 1.438 110.210 108.800 -0.046 0.000 2.194 133 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.236 133 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.236 133 G C 0.052 174.917 174.900 -0.059 0.000 0.987 133 G CA 0.048 45.121 45.100 -0.046 0.000 0.635 133 G HN 0.587 nan 8.290 nan 0.000 0.520 134 V N 2.554 122.422 119.914 -0.077 0.000 2.673 134 V HA 0.246 4.366 4.120 -0.000 0.000 0.303 134 V C 0.694 176.729 176.094 -0.099 0.000 1.046 134 V CA 0.173 62.416 62.300 -0.095 0.000 1.126 134 V CB 1.410 33.152 31.823 -0.135 0.000 0.934 134 V HN 0.399 nan 8.190 nan 0.000 0.487 135 Q N 3.216 122.964 119.800 -0.087 0.000 2.279 135 Q HA 0.398 4.738 4.340 -0.000 0.000 0.256 135 Q C -0.510 175.428 176.000 -0.104 0.000 0.937 135 Q CA -0.052 55.702 55.803 -0.081 0.000 0.933 135 Q CB 1.394 30.100 28.738 -0.053 0.000 1.189 135 Q HN 0.839 nan 8.270 nan 0.000 0.417 136 c N 2.021 120.547 118.600 -0.124 0.000 3.044 136 c HA 0.714 5.284 4.570 -0.000 0.000 0.315 136 c C -0.576 173.424 174.090 -0.150 0.000 1.320 136 c CA -0.820 55.413 56.329 -0.159 0.000 1.582 136 c CB 1.743 44.117 42.510 -0.227 0.000 2.039 136 c HN 0.778 nan 8.230 nan 0.000 0.466 137 L N 1.803 122.915 121.223 -0.186 0.000 2.385 137 L HA 0.824 5.163 4.340 -0.000 0.000 0.273 137 L C -0.128 176.599 176.870 -0.237 0.000 0.990 137 L CA 0.009 54.736 54.840 -0.188 0.000 0.821 137 L CB 1.281 43.213 42.059 -0.212 0.000 1.279 137 L HN 0.925 nan 8.230 nan 0.000 0.412 138 A N 6.223 128.942 122.820 -0.168 0.000 2.330 138 A HA 0.995 5.315 4.320 -0.000 0.000 0.329 138 A C -0.687 176.830 177.584 -0.113 0.000 1.135 138 A CA -0.524 51.446 52.037 -0.110 0.000 0.817 138 A CB 1.396 20.401 19.000 0.007 0.000 1.269 138 A HN 0.864 nan 8.150 nan 0.000 0.469 139 M N 0.029 119.575 119.600 -0.090 0.000 2.644 139 M HA 0.858 5.338 4.480 -0.000 0.000 0.273 139 M C -0.329 175.910 176.300 -0.102 0.000 1.253 139 M CA -0.217 55.002 55.300 -0.136 0.000 0.852 139 M CB 1.885 34.346 32.600 -0.231 0.000 1.708 139 M HN 1.849 nan 8.290 nan 0.000 0.471 140 G N -0.024 108.655 108.800 -0.202 0.000 2.321 140 G HA2 0.316 4.276 3.960 -0.000 0.000 0.298 140 G HA3 0.316 4.276 3.960 -0.000 0.000 0.298 140 G C -2.137 172.635 174.900 -0.214 0.000 1.385 140 G CA -0.788 44.235 45.100 -0.130 0.000 0.856 140 G HN 0.861 nan 8.290 nan 0.000 0.584 141 W N 1.379 122.623 121.300 -0.093 0.000 2.862 141 W HA 0.425 5.085 4.660 -0.000 0.000 0.426 141 W C 0.966 177.369 176.519 -0.192 0.000 0.950 141 W CA -0.134 57.057 57.345 -0.257 0.000 2.150 141 W CB 1.013 30.095 29.460 -0.631 0.000 1.161 141 W HN 0.836 nan 8.180 nan 0.000 0.696 142 G N 0.464 109.355 108.800 0.153 0.000 2.588 142 G HA2 0.311 4.271 3.960 -0.000 0.000 0.278 142 G HA3 0.311 4.271 3.960 -0.000 0.000 0.278 142 G C 0.084 175.060 174.900 0.126 0.000 1.307 142 G CA -0.766 44.438 45.100 0.173 0.000 1.016 142 G HN -0.071 nan 8.290 nan 0.000 0.503 143 L N 0.185 121.499 121.223 0.152 0.000 2.615 143 L HA -0.065 4.275 4.340 -0.000 0.000 0.284 143 L C 1.616 178.537 176.870 0.085 0.000 1.237 143 L CA 0.294 55.214 54.840 0.133 0.000 0.905 143 L CB 0.441 42.612 42.059 0.187 0.000 1.149 143 L HN 0.476 nan 8.230 nan 0.000 0.499 144 L N 2.999 124.264 121.223 0.070 0.000 2.395 144 L HA 0.076 4.415 4.340 -0.000 0.000 0.218 144 L C 1.004 177.902 176.870 0.047 0.000 1.130 144 L CA 0.529 55.398 54.840 0.047 0.000 0.826 144 L CB -0.015 42.068 42.059 0.040 0.000 0.941 144 L HN 0.813 nan 8.230 nan 0.000 0.451 148 N N -0.284 118.471 118.700 0.093 0.000 2.474 148 N HA 0.200 4.940 4.740 -0.000 0.000 0.224 148 N C -0.249 175.303 175.510 0.071 0.000 1.092 148 N CA -0.500 52.597 53.050 0.078 0.000 0.844 148 N CB 0.627 39.148 38.487 0.056 0.000 1.381 148 N HN -0.199 nan 8.380 nan 0.000 0.458 149 R N 2.168 122.707 120.500 0.065 0.000 2.502 149 R HA 0.100 4.440 4.340 -0.000 0.000 0.292 149 R C 0.578 176.918 176.300 0.065 0.000 0.998 149 R CA 0.141 56.275 56.100 0.056 0.000 1.056 149 R CB -0.080 30.247 30.300 0.046 0.000 0.939 149 R HN 0.204 nan 8.270 nan 0.000 0.411 150 G N 3.569 112.403 108.800 0.057 0.000 3.026 150 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 150 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 150 G C 0.481 175.423 174.900 0.070 0.000 1.241 150 G CA -0.442 44.694 45.100 0.061 0.000 0.858 150 G HN 0.735 nan 8.290 nan 0.000 0.592 151 I N 0.982 121.598 120.570 0.076 0.000 2.710 151 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 151 I C 1.143 177.298 176.117 0.063 0.000 1.181 151 I CA -0.408 60.941 61.300 0.083 0.000 1.430 151 I CB 0.445 38.499 38.000 0.090 0.000 1.367 151 I HN 0.704 nan 8.210 nan 0.000 0.577 152 A N 4.992 127.856 122.820 0.072 0.000 2.406 152 A HA 0.278 4.598 4.320 -0.000 0.000 0.243 152 A C 0.880 178.532 177.584 0.113 0.000 1.082 152 A CA 0.308 52.391 52.037 0.077 0.000 0.786 152 A CB 0.302 19.340 19.000 0.063 0.000 1.029 152 A HN 0.893 nan 8.150 nan 0.000 0.495 153 S N -0.356 115.404 115.700 0.101 0.000 2.564 153 S HA 0.207 4.677 4.470 -0.000 0.000 0.231 153 S C 0.219 174.912 174.600 0.155 0.000 1.067 153 S CA 0.116 58.368 58.200 0.087 0.000 0.908 153 S CB 0.171 63.390 63.200 0.031 0.000 0.809 153 S HN 0.457 nan 8.310 nan 0.000 0.491 154 V N 3.636 123.587 119.914 0.062 0.000 2.417 154 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 154 V C -0.363 175.571 176.094 -0.266 0.000 1.024 154 V CA -1.054 61.168 62.300 -0.130 0.000 0.861 154 V CB 1.531 33.243 31.823 -0.186 0.000 0.985 154 V HN 0.446 nan 8.190 nan 0.000 0.436 155 L N 6.424 127.306 121.223 -0.567 0.000 2.678 155 L HA 0.029 4.369 4.340 -0.000 0.000 0.285 155 L C 0.294 176.930 176.870 -0.390 0.000 1.233 155 L CA 1.192 55.528 54.840 -0.840 0.000 0.920 155 L CB 0.073 41.641 42.059 -0.819 0.000 1.176 155 L HN 0.639 nan 8.230 nan 0.000 0.495 156 Q N 4.900 124.504 119.800 -0.327 0.000 2.204 156 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 156 Q C -0.675 175.260 176.000 -0.108 0.000 0.981 156 Q CA -0.550 55.165 55.803 -0.147 0.000 0.897 156 Q CB 1.913 30.588 28.738 -0.105 0.000 1.273 156 Q HN 0.805 nan 8.270 nan 0.000 0.464 157 E N 0.061 120.241 120.200 -0.033 0.000 2.416 157 E HA 0.779 5.128 4.350 -0.000 0.000 0.273 157 E C -1.428 175.166 176.600 -0.010 0.000 0.935 157 E CA -1.052 55.339 56.400 -0.015 0.000 0.784 157 E CB 2.006 31.759 29.700 0.089 0.000 1.301 157 E HN 0.262 nan 8.360 nan 0.000 0.454 158 L N 1.299 122.508 121.223 -0.024 0.000 2.565 158 L HA 0.428 4.768 4.340 -0.000 0.000 0.261 158 L C -2.100 174.752 176.870 -0.029 0.000 0.932 158 L CA -0.300 54.530 54.840 -0.016 0.000 0.878 158 L CB 2.235 44.288 42.059 -0.011 0.000 1.333 158 L HN 0.597 nan 8.230 nan 0.000 0.409 159 N N 3.144 121.832 118.700 -0.019 0.000 2.430 159 N HA 0.591 5.331 4.740 -0.000 0.000 0.265 159 N C -0.429 175.058 175.510 -0.037 0.000 1.100 159 N CA 0.002 53.034 53.050 -0.030 0.000 0.961 159 N CB 1.280 39.759 38.487 -0.014 0.000 1.075 159 N HN 0.517 nan 8.380 nan 0.000 0.478 163 V N 3.524 123.381 119.914 -0.094 0.000 2.673 163 V HA 0.468 4.587 4.120 -0.000 0.000 0.303 163 V C 0.678 176.743 176.094 -0.049 0.000 1.046 163 V CA 0.031 62.279 62.300 -0.086 0.000 1.126 163 V CB 0.759 32.517 31.823 -0.108 0.000 0.934 163 V HN 0.792 nan 8.190 nan 0.000 0.487 164 V N 1.756 121.654 119.914 -0.027 0.000 3.078 164 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 164 V C 0.304 176.399 176.094 0.002 0.000 1.138 164 V CA 0.144 62.438 62.300 -0.010 0.000 1.007 164 V CB 1.875 33.700 31.823 0.003 0.000 1.045 164 V HN 0.851 nan 8.190 nan 0.000 0.432 165 T N -2.414 112.144 114.554 0.007 0.000 2.958 165 T HA 0.273 4.623 4.350 -0.000 0.000 0.256 165 T C 0.707 175.423 174.700 0.027 0.000 0.983 165 T CA 0.488 62.597 62.100 0.015 0.000 0.924 165 T CB 0.048 68.920 68.868 0.007 0.000 1.136 165 T HN 0.708 nan 8.240 nan 0.000 0.506 166 S N 1.909 117.625 115.700 0.026 0.000 2.565 166 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 166 S C -0.064 174.569 174.600 0.055 0.000 1.309 166 S CA -0.507 57.714 58.200 0.035 0.000 1.043 166 S CB 0.740 63.956 63.200 0.026 0.000 0.939 166 S HN 0.444 nan 8.310 nan 0.000 0.504 167 L N 1.149 122.414 121.223 0.070 0.000 3.548 167 L HA -0.165 4.175 4.340 -0.000 0.000 0.443 167 L C -0.122 176.807 176.870 0.099 0.000 1.286 167 L CA 0.511 55.412 54.840 0.102 0.000 0.863 167 L CB -1.956 40.190 42.059 0.144 0.000 1.734 167 L HN 0.913 nan 8.230 nan 0.000 0.873 178 R N 0.743 121.276 120.500 0.056 0.000 2.280 178 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 178 R C 0.590 176.918 176.300 0.048 0.000 1.043 178 R CA 2.034 58.159 56.100 0.041 0.000 1.006 178 R CB -0.444 29.870 30.300 0.024 0.000 0.885 178 R HN 0.600 nan 8.270 nan 0.000 0.467 179 S N -1.123 114.619 115.700 0.070 0.000 2.671 179 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 179 S C -0.120 174.563 174.600 0.138 0.000 0.951 179 S CA -0.616 57.637 58.200 0.089 0.000 0.932 179 S CB -0.332 62.927 63.200 0.098 0.000 0.777 179 S HN 0.395 nan 8.310 nan 0.000 0.508 180 N N -0.626 118.151 118.700 0.128 0.000 2.525 180 N HA 0.550 5.290 4.740 -0.000 0.000 0.270 180 N C -2.139 173.439 175.510 0.114 0.000 1.321 180 N CA -0.802 52.337 53.050 0.148 0.000 0.797 180 N CB 2.520 41.096 38.487 0.150 0.000 1.529 180 N HN 0.035 nan 8.380 nan 0.000 0.491 181 V N 1.632 121.627 119.914 0.135 0.000 2.349 181 V HA 0.522 4.642 4.120 -0.000 0.000 0.284 181 V C -0.975 175.205 176.094 0.144 0.000 1.014 181 V CA -0.251 62.110 62.300 0.102 0.000 0.826 181 V CB -0.195 31.679 31.823 0.086 0.000 1.009 181 V HN 0.776 nan 8.190 nan 0.000 0.431 182 c N 5.140 123.794 118.600 0.089 0.000 2.370 182 c HA 0.884 5.454 4.570 -0.000 0.000 0.354 182 c C 0.738 174.863 174.090 0.058 0.000 1.218 182 c CA -0.148 56.247 56.329 0.109 0.000 2.154 182 c CB 1.174 43.719 42.510 0.059 0.000 2.391 182 c HN 0.986 nan 8.230 nan 0.000 0.540 183 T N 0.389 115.007 114.554 0.107 0.000 2.916 183 T HA 0.819 5.169 4.350 -0.000 0.000 0.292 183 T C -1.182 173.549 174.700 0.051 0.000 1.064 183 T CA -0.690 61.425 62.100 0.026 0.000 1.011 183 T CB 1.567 70.413 68.868 -0.036 0.000 1.152 183 T HN 0.491 nan 8.240 nan 0.000 0.510 184 L N 1.829 123.060 121.223 0.013 0.000 2.526 184 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 184 L C -0.116 176.752 176.870 -0.004 0.000 0.943 184 L CA -0.574 54.273 54.840 0.012 0.000 0.859 184 L CB 1.873 43.934 42.059 0.004 0.000 1.313 184 L HN 0.733 nan 8.230 nan 0.000 0.406 185 V N 2.728 122.641 119.914 -0.001 0.000 2.913 185 V HA 0.323 4.442 4.120 -0.000 0.000 0.193 185 V C 1.544 177.630 176.094 -0.012 0.000 1.208 185 V CA 0.619 62.914 62.300 -0.008 0.000 1.335 185 V CB -0.528 31.293 31.823 -0.003 0.000 1.011 185 V HN 1.005 nan 8.190 nan 0.000 0.493 186 G N 0.802 109.590 108.800 -0.020 0.000 2.435 186 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.341 186 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.341 186 G C 0.644 175.536 174.900 -0.014 0.000 0.816 186 G CA 1.825 46.914 45.100 -0.018 0.000 0.790 186 G HN 0.550 nan 8.290 nan 0.000 0.503 187 R N -1.647 118.844 120.500 -0.014 0.000 2.917 187 R HA 0.698 5.038 4.340 -0.000 0.000 0.092 187 R C 0.039 176.334 176.300 -0.008 0.000 0.538 187 R CA -0.173 55.922 56.100 -0.009 0.000 0.340 187 R CB -0.020 30.277 30.300 -0.005 0.000 0.324 187 R HN 1.505 nan 8.270 nan 0.000 0.318 188 A N -0.471 122.352 122.820 0.005 0.000 2.435 188 A HA 0.379 4.699 4.320 -0.000 0.000 0.686 188 A C -0.276 177.314 177.584 0.009 0.000 0.138 188 A CA -0.179 51.862 52.037 0.007 0.000 0.025 188 A CB -1.465 17.538 19.000 0.005 0.000 3.974 188 A HN 1.302 nan 8.150 nan 0.000 0.548 189 G N -1.743 107.063 108.800 0.009 0.000 2.341 189 G HA2 0.719 4.679 3.960 -0.000 0.000 0.293 189 G HA3 0.719 4.679 3.960 -0.000 0.000 0.293 189 G C -0.132 174.766 174.900 -0.003 0.000 1.298 189 G CA 0.346 45.454 45.100 0.014 0.000 0.868 189 G HN 2.546 nan 8.290 nan 0.000 0.540 190 V N -2.146 117.762 119.914 -0.011 0.000 2.924 190 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 190 V C 0.708 176.724 176.094 -0.131 0.000 1.073 190 V CA -0.068 62.201 62.300 -0.052 0.000 1.098 190 V CB 0.673 32.449 31.823 -0.077 0.000 1.000 190 V HN 1.550 nan 8.190 nan 0.000 0.484 191 c N 3.307 121.828 118.600 -0.131 0.000 3.307 191 c HA 0.722 5.292 4.570 -0.000 0.000 0.350 191 c C -0.164 173.792 174.090 -0.224 0.000 1.549 191 c CA -0.974 55.208 56.329 -0.245 0.000 1.396 191 c CB 1.541 44.008 42.510 -0.073 0.000 1.970 191 c HN 0.869 nan 8.230 nan 0.000 0.441 192 F N 2.117 122.116 119.950 0.080 0.000 2.612 192 F HA 0.419 4.945 4.527 -0.000 0.000 0.389 192 F C 1.617 177.503 175.800 0.143 0.000 1.055 192 F CA 1.911 59.975 58.000 0.107 0.000 1.232 192 F CB -0.242 38.815 39.000 0.096 0.000 1.044 192 F HN 0.996 nan 8.300 nan 0.000 0.560 193 G N 1.994 110.988 108.800 0.323 0.000 2.201 193 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.212 193 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.212 193 G C 0.678 175.780 174.900 0.337 0.000 0.994 193 G CA 0.052 45.358 45.100 0.344 0.000 0.644 193 G HN 0.558 nan 8.290 nan 0.000 0.508 194 D N 0.957 121.477 120.400 0.200 0.000 2.360 194 D HA 0.219 4.859 4.640 -0.000 0.000 0.210 194 D C 1.234 177.594 176.300 0.099 0.000 1.047 194 D CA 0.549 54.637 54.000 0.147 0.000 0.854 194 D CB 0.283 41.119 40.800 0.059 0.000 0.936 194 D HN 0.339 nan 8.370 nan 0.000 0.514 195 S N -0.289 115.474 115.700 0.105 0.000 2.546 195 S HA 0.336 4.806 4.470 -0.000 0.000 0.290 195 S C 1.574 176.171 174.600 -0.006 0.000 1.290 195 S CA 0.687 58.934 58.200 0.079 0.000 1.069 195 S CB 1.070 64.413 63.200 0.237 0.000 0.846 195 S HN 0.459 nan 8.310 nan 0.000 0.495 196 G N 2.802 111.584 108.800 -0.030 0.000 2.284 196 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.230 196 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.230 196 G C 0.323 175.251 174.900 0.047 0.000 1.021 196 G CA 0.035 45.113 45.100 -0.036 0.000 0.619 196 G HN 0.750 nan 8.290 nan 0.000 0.510 197 S N 3.854 119.607 115.700 0.088 0.000 2.563 197 S HA 0.438 4.908 4.470 -0.000 0.000 0.284 197 S C -1.449 173.241 174.600 0.149 0.000 1.331 197 S CA 0.148 58.427 58.200 0.131 0.000 1.047 197 S CB 1.347 64.626 63.200 0.132 0.000 0.859 197 S HN 0.574 nan 8.310 nan 0.000 0.514 198 P HA 0.295 nan 4.420 nan 0.000 0.276 198 P C -1.079 176.252 177.300 0.051 0.000 1.252 198 P CA -0.615 62.539 63.100 0.090 0.000 0.802 198 P CB 0.590 32.327 31.700 0.062 0.000 1.035 199 L N 2.316 123.516 121.223 -0.038 0.000 2.377 199 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 199 L C -1.035 175.723 176.870 -0.186 0.000 0.991 199 L CA -0.795 53.921 54.840 -0.207 0.000 0.851 199 L CB 1.176 42.959 42.059 -0.461 0.000 1.218 199 L HN 0.096 nan 8.230 nan 0.000 0.420 200 V N 6.020 125.802 119.914 -0.221 0.000 2.348 200 V HA 0.546 4.666 4.120 -0.000 0.000 0.270 200 V C -0.229 175.768 176.094 -0.161 0.000 1.037 200 V CA -0.042 62.139 62.300 -0.197 0.000 0.872 200 V CB 0.575 32.242 31.823 -0.259 0.000 1.002 200 V HN 0.982 nan 8.190 nan 0.000 0.464 209 I N 3.062 123.509 120.570 -0.205 0.000 2.471 209 I HA 0.042 4.212 4.170 -0.000 0.000 0.294 209 I C 1.287 177.306 176.117 -0.164 0.000 1.123 209 I CA 0.529 61.710 61.300 -0.199 0.000 1.336 209 I CB -0.306 37.544 38.000 -0.250 0.000 1.430 209 I HN 0.457 nan 8.210 nan 0.000 0.533 210 H N 4.077 123.078 119.070 -0.116 0.000 2.551 210 H HA 0.401 4.957 4.556 -0.000 0.000 0.271 210 H C 0.832 176.136 175.328 -0.040 0.000 0.984 210 H CA 0.272 56.274 56.048 -0.077 0.000 1.164 210 H CB 0.983 30.683 29.762 -0.104 0.000 1.437 210 H HN 0.646 nan 8.280 nan 0.000 0.550 211 G N 0.375 109.209 108.800 0.056 0.000 2.704 211 G HA2 0.512 4.472 3.960 -0.000 0.000 0.293 211 G HA3 0.512 4.472 3.960 -0.000 0.000 0.293 211 G C -1.319 173.720 174.900 0.233 0.000 1.421 211 G CA -0.564 44.629 45.100 0.154 0.000 0.870 211 G HN 0.072 nan 8.290 nan 0.000 0.492 212 I N 1.760 122.512 120.570 0.304 0.000 2.448 212 I HA 0.408 4.578 4.170 -0.000 0.000 0.281 212 I C 0.824 177.044 176.117 0.173 0.000 1.027 212 I CA -0.836 60.590 61.300 0.209 0.000 1.111 212 I CB 1.745 39.811 38.000 0.110 0.000 1.236 212 I HN 0.699 nan 8.210 nan 0.000 0.452 213 A N 4.231 127.129 122.820 0.129 0.000 2.583 213 A HA 0.093 4.412 4.320 -0.000 0.000 0.249 213 A C 0.956 178.451 177.584 -0.149 0.000 1.035 213 A CA 1.099 52.964 52.037 -0.288 0.000 0.777 213 A CB 0.320 19.230 19.000 -0.150 0.000 0.942 213 A HN 0.808 nan 8.150 nan 0.000 0.516 214 S N 1.932 117.483 115.700 -0.248 0.000 3.393 214 S HA 0.642 5.111 4.470 -0.000 0.000 0.209 214 S C 0.083 174.759 174.600 0.125 0.000 0.897 214 S CA 0.751 59.001 58.200 0.084 0.000 0.825 214 S CB 0.022 63.305 63.200 0.139 0.000 0.898 214 S HN 1.431 nan 8.310 nan 0.000 0.615 215 F N 1.900 121.759 119.950 -0.152 0.000 2.631 215 F HA 0.821 5.348 4.527 -0.000 0.000 0.308 215 F C -0.885 174.816 175.800 -0.165 0.000 1.097 215 F CA -1.321 56.589 58.000 -0.150 0.000 0.952 215 F CB 1.421 40.357 39.000 -0.106 0.000 1.307 215 F HN 0.149 nan 8.300 nan 0.000 0.450 216 V N 0.296 120.216 119.914 0.010 0.000 3.019 216 V HA 0.795 4.914 4.120 -0.000 0.000 0.317 216 V C -0.906 175.247 176.094 0.098 0.000 1.094 216 V CA -1.016 61.249 62.300 -0.058 0.000 1.000 216 V CB 1.859 33.585 31.823 -0.162 0.000 1.060 216 V HN 1.240 nan 8.190 nan 0.000 0.443 217 R N 0.689 121.231 120.500 0.069 0.000 2.686 217 R HA 0.617 4.957 4.340 -0.000 0.000 0.283 217 R C 0.566 176.917 176.300 0.085 0.000 0.978 217 R CA 0.181 56.297 56.100 0.026 0.000 0.897 217 R CB 1.737 32.005 30.300 -0.054 0.000 1.192 217 R HN 2.096 nan 8.270 nan 0.000 0.457 218 G N 1.600 110.418 108.800 0.030 0.000 2.143 218 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.248 218 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.248 218 G C 0.478 175.480 174.900 0.171 0.000 0.991 218 G CA 0.242 45.468 45.100 0.209 0.000 0.689 218 G HN 1.519 nan 8.290 nan 0.000 0.522 219 G N -2.243 106.631 108.800 0.123 0.000 2.781 219 G HA2 0.142 4.102 3.960 -0.000 0.000 0.683 219 G HA3 0.142 4.102 3.960 -0.000 0.000 0.683 219 G C 0.409 175.348 174.900 0.064 0.000 1.390 219 G CA -0.078 45.097 45.100 0.125 0.000 0.850 219 G HN 1.624 nan 8.290 nan 0.000 0.557 220 c N 1.279 119.890 118.600 0.018 0.000 2.657 220 c HA 0.625 5.195 4.570 -0.000 0.000 0.420 220 c C 1.546 175.644 174.090 0.014 0.000 1.323 220 c CA 1.121 57.418 56.329 -0.053 0.000 1.894 220 c CB -0.472 41.991 42.510 -0.077 0.000 2.681 220 c HN 2.630 nan 8.230 nan 0.000 0.613 221 A N 2.437 125.259 122.820 0.004 0.000 1.638 221 A HA 0.271 4.591 4.320 -0.000 0.000 0.352 221 A C 0.881 178.485 177.584 0.033 0.000 0.754 221 A CA 0.744 52.792 52.037 0.019 0.000 0.472 221 A CB -1.413 17.598 19.000 0.017 0.000 2.090 221 A HN 2.306 nan 8.150 nan 0.000 0.281 222 G N 0.427 109.215 108.800 -0.020 0.000 4.225 222 G HA2 0.418 4.378 3.960 -0.000 0.000 0.177 222 G HA3 0.418 4.378 3.960 -0.000 0.000 0.177 222 G C 0.549 175.383 174.900 -0.111 0.000 0.949 222 G CA 0.780 45.852 45.100 -0.048 0.000 0.796 222 G HN 1.048 nan 8.290 nan 0.000 0.504 223 L N -0.394 120.706 121.223 -0.205 0.000 2.624 223 L HA 0.506 4.846 4.340 -0.000 0.000 0.222 223 L C -0.018 176.543 176.870 -0.515 0.000 1.046 223 L CA 0.246 54.825 54.840 -0.435 0.000 0.872 223 L CB 0.224 41.851 42.059 -0.720 0.000 1.190 223 L HN 0.076 nan 8.230 nan 0.000 0.487 224 Y N 0.113 120.421 120.300 0.014 0.000 2.387 224 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 224 Y C -2.231 173.671 175.900 0.003 0.000 1.067 224 Y CA -3.490 54.620 58.100 0.016 0.000 1.114 224 Y CB 0.079 38.556 38.460 0.028 0.000 1.208 224 Y HN -0.187 nan 8.280 nan 0.000 0.458 225 P HA 0.131 nan 4.420 nan 0.000 0.274 225 P C -1.009 176.305 177.300 0.025 0.000 1.231 225 P CA -0.337 62.812 63.100 0.082 0.000 0.790 225 P CB 0.818 32.561 31.700 0.072 0.000 0.951 226 D N 0.174 120.577 120.400 0.005 0.000 2.283 226 D HA 0.479 5.119 4.640 -0.000 0.000 0.248 226 D C -0.150 176.017 176.300 -0.221 0.000 1.072 226 D CA -0.111 53.793 54.000 -0.159 0.000 0.929 226 D CB 0.791 41.511 40.800 -0.134 0.000 1.182 226 D HN 0.279 nan 8.370 nan 0.000 0.433 227 A N 1.333 123.765 122.820 -0.646 0.000 2.330 227 A HA 0.651 4.971 4.320 -0.000 0.000 0.327 227 A C -1.135 176.108 177.584 -0.569 0.000 1.155 227 A CA -0.603 51.084 52.037 -0.582 0.000 0.803 227 A CB 0.417 18.724 19.000 -1.155 0.000 1.208 227 A HN 0.354 nan 8.150 nan 0.000 0.477 228 F N 0.826 120.682 119.950 -0.155 0.000 2.556 228 F HA 0.671 5.198 4.527 -0.000 0.000 0.327 228 F C 0.807 176.632 175.800 0.042 0.000 1.059 228 F CA -0.668 57.307 58.000 -0.042 0.000 0.953 228 F CB 1.913 40.900 39.000 -0.022 0.000 1.227 228 F HN 0.679 nan 8.300 nan 0.000 0.478 229 A N 2.847 125.818 122.820 0.250 0.000 2.409 229 A HA 0.480 4.800 4.320 -0.000 0.000 0.262 229 A C -2.435 175.328 177.584 0.299 0.000 1.113 229 A CA -1.456 50.741 52.037 0.268 0.000 0.790 229 A CB -0.444 18.681 19.000 0.208 0.000 1.046 229 A HN 0.420 nan 8.150 nan 0.000 0.496 230 P HA 0.118 nan 4.420 nan 0.000 0.268 230 P C 0.961 178.425 177.300 0.273 0.000 1.541 230 P CA -0.048 63.186 63.100 0.225 0.000 1.093 230 P CB 0.736 32.507 31.700 0.119 0.000 1.551 231 V N 4.242 124.296 119.914 0.233 0.000 2.317 231 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 231 V C 2.693 178.863 176.094 0.128 0.000 1.065 231 V CA 2.816 65.249 62.300 0.223 0.000 1.049 231 V CB -1.432 30.423 31.823 0.053 0.000 0.651 231 V HN 0.484 nan 8.190 nan 0.000 0.450 232 A N -0.764 122.046 122.820 -0.016 0.000 1.917 232 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 232 A C 2.100 179.632 177.584 -0.086 0.000 1.182 232 A CA 2.197 54.190 52.037 -0.073 0.000 0.633 232 A CB -0.554 18.410 19.000 -0.060 0.000 0.819 232 A HN 0.684 nan 8.150 nan 0.000 0.448 233 Q N -2.089 117.596 119.800 -0.192 0.000 2.500 233 Q HA -0.024 4.316 4.340 -0.000 0.000 0.213 233 Q C 0.195 175.841 176.000 -0.591 0.000 0.974 233 Q CA 0.739 56.288 55.803 -0.422 0.000 0.918 233 Q CB -0.074 28.300 28.738 -0.608 0.000 0.980 233 Q HN 0.798 nan 8.270 nan 0.000 0.505 234 F N -2.229 117.766 119.950 0.075 0.000 2.724 234 F HA 0.122 4.649 4.527 -0.000 0.000 0.310 234 F C 1.450 177.344 175.800 0.158 0.000 1.107 234 F CA -0.325 57.772 58.000 0.160 0.000 1.218 234 F CB 0.333 39.490 39.000 0.262 0.000 1.042 234 F HN -0.199 nan 8.300 nan 0.000 0.540 235 V N 0.319 120.332 119.914 0.165 0.000 2.324 235 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 235 V C 1.984 178.114 176.094 0.062 0.000 1.060 235 V CA 2.380 64.723 62.300 0.072 0.000 1.042 235 V CB -0.801 31.019 31.823 -0.006 0.000 0.650 235 V HN 0.469 nan 8.190 nan 0.000 0.450 236 N N -1.168 117.585 118.700 0.089 0.000 2.058 236 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 236 N C 1.705 177.288 175.510 0.122 0.000 1.037 236 N CA 1.696 54.793 53.050 0.078 0.000 0.848 236 N CB -0.273 38.264 38.487 0.083 0.000 1.021 236 N HN 0.666 nan 8.380 nan 0.000 0.422 237 W N 2.426 123.739 121.300 0.022 0.000 2.355 237 W HA -0.052 4.608 4.660 -0.000 0.000 0.309 237 W C 1.755 178.238 176.519 -0.060 0.000 1.206 237 W CA 1.063 58.417 57.345 0.015 0.000 1.284 237 W CB -0.506 29.013 29.460 0.098 0.000 1.145 237 W HN -0.023 nan 8.180 nan 0.000 0.502 238 I N 0.815 121.280 120.570 -0.174 0.000 2.194 238 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 238 I C 2.074 177.903 176.117 -0.480 0.000 1.093 238 I CA 1.922 62.921 61.300 -0.502 0.000 1.355 238 I CB -0.723 37.128 38.000 -0.249 0.000 1.046 238 I HN -0.010 nan 8.210 nan 0.000 0.413 239 D N 0.617 120.850 120.400 -0.279 0.000 2.117 239 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 239 D C 2.365 178.496 176.300 -0.281 0.000 0.982 239 D CA 1.837 55.682 54.000 -0.258 0.000 0.828 239 D CB -0.283 40.429 40.800 -0.147 0.000 0.967 239 D HN 0.366 nan 8.370 nan 0.000 0.464 240 S N 0.373 115.938 115.700 -0.225 0.000 2.420 240 S HA -0.145 4.325 4.470 -0.000 0.000 0.237 240 S C 2.153 176.580 174.600 -0.288 0.000 1.023 240 S CA 0.688 58.779 58.200 -0.183 0.000 0.991 240 S CB -0.512 62.640 63.200 -0.080 0.000 0.792 240 S HN 0.257 nan 8.310 nan 0.000 0.488 241 I N 2.071 122.336 120.570 -0.508 0.000 2.260 241 I HA 0.051 4.221 4.170 -0.000 0.000 0.237 241 I C 2.341 177.975 176.117 -0.805 0.000 1.075 241 I CA 1.069 61.931 61.300 -0.730 0.000 1.376 241 I CB -0.377 36.923 38.000 -1.167 0.000 1.107 241 I HN 0.309 nan 8.210 nan 0.000 0.420 242 I N -0.529 119.450 120.570 -0.985 0.000 3.241 242 I HA -0.010 4.160 4.170 -0.000 0.000 0.280 242 I C 0.589 176.408 176.117 -0.497 0.000 1.320 242 I CA 0.095 60.756 61.300 -1.064 0.000 1.413 242 I CB -0.618 36.826 38.000 -0.928 0.000 1.060 242 I HN 0.376 nan 8.210 nan 0.000 0.500 243 Q N 0.000 119.579 119.800 -0.368 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.681 55.803 -0.204 0.000 1.022 243 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481