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 3iou_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AXALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQQQ QQQQQQQQQQ DATA SEQUENCE Q 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.573 176.600 -0.046 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 2 I N -2.017 118.514 120.570 -0.064 0.000 5.620 2 I HA 0.370 4.540 4.170 0.001 0.000 0.127 2 I C 1.058 177.133 176.117 -0.071 0.000 1.815 2 I CA 2.778 64.029 61.300 -0.083 0.000 2.038 2 I CB -3.209 34.743 38.000 -0.079 0.000 3.367 2 I HN 3.031 nan 8.210 nan 0.000 0.169 3 E N -1.764 118.403 120.200 -0.054 0.000 8.281 3 E HA 0.444 4.794 4.350 0.001 0.000 0.174 3 E C 0.966 177.554 176.600 -0.021 0.000 1.453 3 E CA 2.198 58.578 56.400 -0.032 0.000 2.520 3 E CB -1.892 27.788 29.700 -0.034 0.000 1.431 3 E HN 3.180 nan 8.360 nan 0.000 0.461 4 E N -1.911 118.285 120.200 -0.007 0.000 2.195 4 E HA 0.562 4.913 4.350 0.001 0.000 0.153 4 E C 1.463 178.069 176.600 0.009 0.000 0.856 4 E CA 1.470 57.868 56.400 -0.003 0.000 1.326 4 E CB -0.125 29.572 29.700 -0.004 0.000 1.891 4 E HN 2.448 nan 8.360 nan 0.000 0.660 5 G N -1.688 107.123 108.800 0.019 0.000 3.784 5 G HA2 0.521 4.481 3.960 0.001 0.000 0.220 5 G HA3 0.521 4.481 3.960 0.001 0.000 0.220 5 G C 0.379 175.311 174.900 0.053 0.000 0.895 5 G CA 0.854 45.975 45.100 0.034 0.000 0.939 5 G HN 1.230 nan 8.290 nan 0.000 0.708 6 K N 0.552 120.980 120.400 0.047 0.000 2.316 6 K HA 0.884 5.204 4.320 0.001 0.000 0.251 6 K C -0.520 176.113 176.600 0.056 0.000 0.934 6 K CA -0.729 55.597 56.287 0.064 0.000 0.802 6 K CB 1.392 33.922 32.500 0.050 0.000 1.171 6 K HN 0.399 nan 8.250 nan 0.000 0.426 7 L N 2.679 123.951 121.223 0.081 0.000 2.302 7 L HA 0.309 4.649 4.340 0.001 0.000 0.285 7 L C 0.159 177.041 176.870 0.020 0.000 1.090 7 L CA -0.996 53.864 54.840 0.034 0.000 0.866 7 L CB 1.263 43.337 42.059 0.025 0.000 1.244 7 L HN 0.543 nan 8.230 nan 0.000 0.435 8 V N 6.427 126.336 119.914 -0.007 0.000 2.368 8 V HA 0.362 4.482 4.120 0.001 0.000 0.266 8 V C 0.339 176.432 176.094 -0.001 0.000 1.045 8 V CA -0.171 62.133 62.300 0.006 0.000 0.899 8 V CB 0.677 32.487 31.823 -0.021 0.000 1.006 8 V HN 0.476 nan 8.190 nan 0.000 0.470 9 I N 6.304 126.923 120.570 0.083 0.000 2.664 9 I HA 0.413 4.583 4.170 0.001 0.000 0.308 9 I C -0.784 175.555 176.117 0.371 0.000 0.984 9 I CA -0.490 60.901 61.300 0.153 0.000 1.213 9 I CB 1.613 39.677 38.000 0.107 0.000 1.379 9 I HN 0.584 nan 8.210 nan 0.000 0.501 10 W N 5.693 127.043 121.300 0.083 0.000 2.481 10 W HA 0.521 5.181 4.660 0.000 0.000 0.285 10 W C -0.640 175.936 176.519 0.095 0.000 1.017 10 W CA -0.700 56.670 57.345 0.042 0.000 1.499 10 W CB 0.872 30.324 29.460 -0.014 0.000 1.381 10 W HN 0.188 nan 8.180 nan 0.000 0.390 11 I N 2.590 123.250 120.570 0.151 0.000 2.664 11 I HA 0.305 4.476 4.170 0.001 0.000 0.308 11 I C 0.474 176.592 176.117 0.003 0.000 0.984 11 I CA -0.680 60.672 61.300 0.087 0.000 1.213 11 I CB 1.134 39.048 38.000 -0.143 0.000 1.379 11 I HN 0.082 nan 8.210 nan 0.000 0.501 12 N N 2.872 121.625 118.700 0.089 0.000 2.530 12 N HA 0.185 4.925 4.740 0.001 0.000 0.273 12 N C 1.009 176.491 175.510 -0.047 0.000 1.173 12 N CA 0.739 53.802 53.050 0.021 0.000 0.967 12 N CB 1.567 40.216 38.487 0.270 0.000 1.109 12 N HN 0.708 nan 8.380 nan 0.000 0.453 13 G N 1.420 110.143 108.800 -0.128 0.000 2.517 13 G HA2 -0.296 3.665 3.960 0.001 0.000 0.222 13 G HA3 -0.296 3.665 3.960 0.001 0.000 0.222 13 G C 0.667 175.436 174.900 -0.219 0.000 1.109 13 G CA 1.365 46.267 45.100 -0.331 0.000 0.746 13 G HN 0.839 nan 8.290 nan 0.000 0.576 14 D N -0.581 119.790 120.400 -0.048 0.000 2.340 14 D HA 0.099 4.739 4.640 0.001 0.000 0.217 14 D C 0.759 177.098 176.300 0.065 0.000 1.081 14 D CA 0.031 54.041 54.000 0.017 0.000 0.842 14 D CB 0.183 40.999 40.800 0.028 0.000 0.934 14 D HN 0.086 nan 8.370 nan 0.000 0.511 15 K N 0.180 120.627 120.400 0.079 0.000 2.132 15 K HA 0.500 4.820 4.320 0.001 0.000 0.241 15 K C 0.864 177.536 176.600 0.119 0.000 1.000 15 K CA -0.843 55.504 56.287 0.100 0.000 0.911 15 K CB 0.736 33.302 32.500 0.110 0.000 1.093 15 K HN 0.014 nan 8.250 nan 0.000 0.460 16 G N 1.713 110.565 108.800 0.088 0.000 2.843 16 G HA2 -0.027 3.933 3.960 0.001 0.000 0.275 16 G HA3 -0.027 3.933 3.960 0.001 0.000 0.275 16 G C 0.611 175.536 174.900 0.042 0.000 0.709 16 G CA 0.145 45.284 45.100 0.065 0.000 2.089 16 G HN 0.697 nan 8.290 nan 0.000 0.571 17 Y N -0.242 120.017 120.300 -0.068 0.000 2.476 17 Y HA 0.117 4.668 4.550 0.001 0.000 0.283 17 Y C 1.982 177.855 175.900 -0.045 0.000 1.109 17 Y CA 0.735 58.786 58.100 -0.082 0.000 1.246 17 Y CB 0.033 38.439 38.460 -0.090 0.000 1.068 17 Y HN 0.393 nan 8.280 nan 0.000 0.552 18 N N 0.620 118.929 118.700 -0.651 0.000 2.250 18 N HA -0.022 4.719 4.740 0.001 0.000 0.181 18 N C 2.055 177.447 175.510 -0.196 0.000 1.017 18 N CA 0.853 53.610 53.050 -0.488 0.000 0.866 18 N CB -0.359 37.852 38.487 -0.459 0.000 0.985 18 N HN 0.513 nan 8.380 nan 0.000 0.429 19 G N 1.073 109.797 108.800 -0.127 0.000 2.443 19 G HA2 -0.163 3.798 3.960 0.001 0.000 0.219 19 G HA3 -0.163 3.798 3.960 0.001 0.000 0.219 19 G C 1.451 176.340 174.900 -0.019 0.000 1.131 19 G CA 0.253 45.324 45.100 -0.048 0.000 0.775 19 G HN 0.136 nan 8.290 nan 0.000 0.547 20 L N 1.119 122.327 121.223 -0.024 0.000 2.095 20 L HA 0.360 4.700 4.340 0.001 0.000 0.204 20 L C 2.931 179.836 176.870 0.058 0.000 1.080 20 L CA 1.843 56.693 54.840 0.016 0.000 0.759 20 L CB -0.634 41.383 42.059 -0.070 0.000 0.914 20 L HN 0.162 nan 8.230 nan 0.000 0.439 21 A N -0.738 122.094 122.820 0.019 0.000 2.076 21 A HA -0.183 4.138 4.320 0.001 0.000 0.220 21 A C 2.110 179.715 177.584 0.034 0.000 1.160 21 A CA 1.650 53.711 52.037 0.040 0.000 0.653 21 A CB -0.529 18.468 19.000 -0.004 0.000 0.801 21 A HN 0.554 nan 8.150 nan 0.000 0.455 22 E N -0.217 119.988 120.200 0.009 0.000 2.107 22 E HA -0.088 4.263 4.350 0.001 0.000 0.191 22 E C 2.096 178.702 176.600 0.009 0.000 0.982 22 E CA 1.369 57.772 56.400 0.005 0.000 0.809 22 E CB -0.377 29.319 29.700 -0.006 0.000 0.756 22 E HN 0.471 nan 8.360 nan 0.000 0.459 23 V N 0.408 120.329 119.914 0.012 0.000 2.809 23 V HA -0.057 4.064 4.120 0.001 0.000 0.256 23 V C 2.198 178.225 176.094 -0.112 0.000 1.080 23 V CA 1.449 63.720 62.300 -0.048 0.000 1.102 23 V CB -0.837 30.953 31.823 -0.055 0.000 0.705 23 V HN 0.225 nan 8.190 nan 0.000 0.475 24 G N -0.229 108.590 108.800 0.032 0.000 2.708 24 G HA2 -0.097 3.863 3.960 0.001 0.000 0.210 24 G HA3 -0.097 3.863 3.960 0.001 0.000 0.210 24 G C 1.547 176.506 174.900 0.097 0.000 1.141 24 G CA 0.258 45.434 45.100 0.126 0.000 0.788 24 G HN 0.373 nan 8.290 nan 0.000 0.531 25 K N 0.171 120.589 120.400 0.030 0.000 2.225 25 K HA 0.138 4.458 4.320 0.001 0.000 0.204 25 K C 2.139 178.726 176.600 -0.022 0.000 1.047 25 K CA 0.518 56.813 56.287 0.013 0.000 0.970 25 K CB -0.199 32.307 32.500 0.010 0.000 0.939 25 K HN 0.158 nan 8.250 nan 0.000 0.472 26 K N 1.313 121.695 120.400 -0.029 0.000 2.148 26 K HA -0.062 4.258 4.320 0.001 0.000 0.204 26 K C 1.946 178.440 176.600 -0.176 0.000 1.050 26 K CA 0.846 57.112 56.287 -0.035 0.000 0.942 26 K CB -0.523 32.004 32.500 0.045 0.000 0.724 26 K HN -0.009 nan 8.250 nan 0.000 0.446 27 F N 1.740 121.401 119.950 -0.483 0.000 2.010 27 F HA -0.170 4.358 4.527 0.001 0.000 0.296 27 F C 2.201 177.726 175.800 -0.459 0.000 1.146 27 F CA 2.409 59.915 58.000 -0.824 0.000 1.181 27 F CB -0.899 37.630 39.000 -0.786 0.000 0.965 27 F HN 0.292 nan 8.300 nan 0.000 0.480 28 E N 0.652 120.690 120.200 -0.269 0.000 2.055 28 E HA -0.386 3.964 4.350 0.001 0.000 0.209 28 E C 2.376 178.829 176.600 -0.245 0.000 1.036 28 E CA 2.183 58.438 56.400 -0.243 0.000 0.849 28 E CB -0.463 29.225 29.700 -0.020 0.000 0.767 28 E HN 0.422 nan 8.360 nan 0.000 0.461 29 K N 0.301 120.609 120.400 -0.153 0.000 2.054 29 K HA -0.273 4.047 4.320 0.001 0.000 0.227 29 K C 0.744 177.268 176.600 -0.127 0.000 1.019 29 K CA 2.561 58.782 56.287 -0.110 0.000 0.978 29 K CB -0.499 31.956 32.500 -0.075 0.000 0.782 29 K HN 0.357 nan 8.250 nan 0.000 0.454 30 D N -1.612 118.691 120.400 -0.161 0.000 2.738 30 D HA 0.074 4.714 4.640 0.001 0.000 0.246 30 D C 0.451 176.632 176.300 -0.198 0.000 1.270 30 D CA -0.033 53.892 54.000 -0.125 0.000 0.833 30 D CB 1.034 41.810 40.800 -0.040 0.000 1.040 30 D HN 0.219 nan 8.370 nan 0.000 0.487 31 T N -1.636 112.731 114.554 -0.312 0.000 3.123 31 T HA 0.293 4.643 4.350 0.001 0.000 0.266 31 T C 1.084 175.620 174.700 -0.274 0.000 0.873 31 T CA 0.445 62.334 62.100 -0.352 0.000 0.854 31 T CB -0.136 68.339 68.868 -0.654 0.000 1.254 31 T HN 0.389 nan 8.240 nan 0.000 0.570 32 G N 2.642 111.298 108.800 -0.240 0.000 2.333 32 G HA2 -0.170 3.791 3.960 0.001 0.000 0.296 32 G HA3 -0.170 3.791 3.960 0.001 0.000 0.296 32 G C -0.288 174.549 174.900 -0.105 0.000 1.059 32 G CA 0.221 45.239 45.100 -0.137 0.000 1.050 32 G HN 0.509 nan 8.290 nan 0.000 0.508 33 I N -0.016 120.481 120.570 -0.122 0.000 2.447 33 I HA 0.554 4.724 4.170 0.001 0.000 0.287 33 I C 0.693 176.885 176.117 0.125 0.000 1.023 33 I CA -1.093 60.217 61.300 0.016 0.000 1.083 33 I CB 1.178 39.224 38.000 0.077 0.000 1.245 33 I HN 0.389 nan 8.210 nan 0.000 0.434 34 K N 5.550 126.016 120.400 0.109 0.000 2.383 34 K HA 0.508 4.828 4.320 0.001 0.000 0.286 34 K C -0.576 176.118 176.600 0.155 0.000 1.051 34 K CA -0.172 56.182 56.287 0.111 0.000 0.974 34 K CB 0.281 32.824 32.500 0.071 0.000 0.968 34 K HN 0.435 nan 8.250 nan 0.000 0.475 35 V N 3.519 123.536 119.914 0.171 0.000 2.407 35 V HA 0.397 4.517 4.120 0.001 0.000 0.291 35 V C -0.183 175.994 176.094 0.138 0.000 1.018 35 V CA -0.728 61.683 62.300 0.185 0.000 0.842 35 V CB 1.782 33.783 31.823 0.296 0.000 0.996 35 V HN 0.881 nan 8.190 nan 0.000 0.426 36 T N 4.168 118.789 114.554 0.112 0.000 2.788 36 T HA 0.484 4.834 4.350 0.001 0.000 0.296 36 T C -0.144 174.633 174.700 0.129 0.000 1.009 36 T CA -0.446 61.721 62.100 0.112 0.000 0.949 36 T CB 1.307 70.235 68.868 0.099 0.000 0.946 36 T HN 0.300 nan 8.240 nan 0.000 0.453 37 V N 4.518 124.518 119.914 0.144 0.000 2.530 37 V HA 0.417 4.538 4.120 0.001 0.000 0.282 37 V C 0.347 176.569 176.094 0.213 0.000 1.048 37 V CA -0.577 61.825 62.300 0.170 0.000 0.997 37 V CB 0.468 32.383 31.823 0.153 0.000 0.987 37 V HN 0.987 nan 8.190 nan 0.000 0.477 38 E N 3.221 123.554 120.200 0.221 0.000 2.290 38 E HA 0.473 4.824 4.350 0.001 0.000 0.274 38 E C -0.955 175.634 176.600 -0.018 0.000 0.889 38 E CA -0.896 55.593 56.400 0.147 0.000 0.760 38 E CB 1.361 31.136 29.700 0.125 0.000 1.206 38 E HN 0.932 nan 8.360 nan 0.000 0.419 39 H N 2.138 121.072 119.070 -0.227 0.000 2.908 39 H HA 0.421 4.977 4.556 0.001 0.000 0.269 39 H C -2.258 172.804 175.328 -0.442 0.000 1.303 39 H CA -1.781 54.016 56.048 -0.418 0.000 1.341 39 H CB 0.335 29.702 29.762 -0.658 0.000 1.519 39 H HN 0.361 nan 8.280 nan 0.000 0.505 40 P HA 0.184 nan 4.420 nan 0.000 0.333 40 P C -0.604 176.370 177.300 -0.543 0.000 1.315 40 P CA -0.428 62.243 63.100 -0.715 0.000 0.746 40 P CB 0.888 31.930 31.700 -1.096 0.000 1.575 41 D N -1.102 119.024 120.400 -0.456 0.000 2.362 41 D HA 0.181 4.821 4.640 0.001 0.000 0.247 41 D C -0.551 175.562 176.300 -0.312 0.000 1.050 41 D CA -0.403 53.410 54.000 -0.312 0.000 0.839 41 D CB 0.401 41.072 40.800 -0.215 0.000 1.283 41 D HN 0.086 nan 8.370 nan 0.000 0.477 42 K N 3.285 123.529 120.400 -0.260 0.000 3.834 42 K HA -0.148 4.172 4.320 0.001 0.000 0.276 42 K C 0.868 177.279 176.600 -0.314 0.000 0.850 42 K CA 0.333 56.474 56.287 -0.243 0.000 0.704 42 K CB -1.675 30.738 32.500 -0.145 0.000 1.644 42 K HN 0.511 nan 8.250 nan 0.000 0.440 43 L N -0.453 120.477 121.223 -0.488 0.000 2.450 43 L HA -0.075 4.265 4.340 0.001 0.000 0.224 43 L C 1.847 178.529 176.870 -0.314 0.000 1.149 43 L CA 1.631 56.157 54.840 -0.523 0.000 0.816 43 L CB -0.490 41.109 42.059 -0.766 0.000 0.932 43 L HN 0.356 nan 8.230 nan 0.000 0.449 44 E N 0.076 120.040 120.200 -0.395 0.000 2.489 44 E HA -0.114 4.236 4.350 0.001 0.000 0.193 44 E C 0.894 177.502 176.600 0.013 0.000 1.057 44 E CA 0.561 56.865 56.400 -0.160 0.000 0.866 44 E CB 0.196 29.809 29.700 -0.145 0.000 0.916 44 E HN 0.603 nan 8.360 nan 0.000 0.500 45 E N 0.703 120.878 120.200 -0.040 0.000 2.364 45 E HA 0.161 4.511 4.350 0.001 0.000 0.203 45 E C 1.613 178.212 176.600 -0.002 0.000 0.888 45 E CA 0.458 56.851 56.400 -0.011 0.000 0.989 45 E CB 0.286 29.965 29.700 -0.036 0.000 0.985 45 E HN 0.119 nan 8.360 nan 0.000 0.499 46 K N -0.138 120.268 120.400 0.011 0.000 2.001 46 K HA -0.094 4.227 4.320 0.001 0.000 0.208 46 K C 1.948 178.659 176.600 0.184 0.000 1.048 46 K CA 1.124 57.472 56.287 0.102 0.000 0.932 46 K CB -0.244 32.320 32.500 0.106 0.000 0.715 46 K HN 0.073 nan 8.250 nan 0.000 0.437 47 F N 2.247 122.294 119.950 0.161 0.000 2.043 47 F HA -0.173 4.355 4.527 0.000 0.000 0.297 47 F C -1.308 174.347 175.800 -0.242 0.000 1.118 47 F CA 1.501 59.465 58.000 -0.060 0.000 1.202 47 F CB -1.137 37.736 39.000 -0.212 0.000 0.965 47 F HN 0.097 nan 8.300 nan 0.000 0.482 48 P HA -0.146 nan 4.420 nan 0.000 0.223 48 P C 1.114 178.201 177.300 -0.356 0.000 1.144 48 P CA 1.560 64.382 63.100 -0.463 0.000 0.783 48 P CB -0.032 31.598 31.700 -0.117 0.000 0.771 49 Q N -1.228 118.420 119.800 -0.254 0.000 2.373 49 Q HA -0.014 4.326 4.340 0.001 0.000 0.210 49 Q C 1.843 177.717 176.000 -0.209 0.000 0.913 49 Q CA 0.549 56.241 55.803 -0.185 0.000 0.911 49 Q CB -0.475 28.200 28.738 -0.105 0.000 1.040 49 Q HN 0.144 nan 8.270 nan 0.000 0.521 50 V N -2.594 117.168 119.914 -0.254 0.000 2.649 50 V HA 0.111 4.231 4.120 0.001 0.000 0.248 50 V C 2.053 177.917 176.094 -0.383 0.000 1.054 50 V CA 1.176 63.314 62.300 -0.270 0.000 1.073 50 V CB -1.165 30.513 31.823 -0.241 0.000 0.699 50 V HN 0.195 nan 8.190 nan 0.000 0.463 51 A N 1.279 123.723 122.820 -0.626 0.000 1.883 51 A HA -0.057 4.263 4.320 0.001 0.000 0.217 51 A C 2.527 179.873 177.584 -0.396 0.000 1.186 51 A CA 2.677 54.306 52.037 -0.679 0.000 0.624 51 A CB -1.216 17.046 19.000 -1.230 0.000 0.822 51 A HN 0.940 nan 8.150 nan 0.000 0.444 52 A N -0.401 122.215 122.820 -0.340 0.000 1.948 52 A HA -0.143 4.178 4.320 0.001 0.000 0.220 52 A C 2.126 179.610 177.584 -0.167 0.000 1.177 52 A CA 2.429 54.337 52.037 -0.216 0.000 0.636 52 A CB -1.306 17.587 19.000 -0.178 0.000 0.815 52 A HN 0.913 nan 8.150 nan 0.000 0.449 53 T N -4.211 110.240 114.554 -0.171 0.000 3.244 53 T HA 0.441 4.791 4.350 0.001 0.000 0.254 53 T C 1.170 175.791 174.700 -0.132 0.000 1.024 53 T CA 0.858 62.879 62.100 -0.131 0.000 0.920 53 T CB -0.156 68.644 68.868 -0.114 0.000 1.042 53 T HN 1.712 nan 8.240 nan 0.000 0.572 54 G N 1.274 109.981 108.800 -0.156 0.000 2.168 54 G HA2 -0.220 3.740 3.960 0.001 0.000 0.257 54 G HA3 -0.220 3.740 3.960 0.001 0.000 0.257 54 G C -0.229 174.579 174.900 -0.152 0.000 0.997 54 G CA 0.288 45.303 45.100 -0.141 0.000 0.708 54 G HN 0.596 nan 8.290 nan 0.000 0.520 55 D N -0.168 120.118 120.400 -0.191 0.000 2.567 55 D HA 0.665 5.305 4.640 0.001 0.000 0.275 55 D C 1.111 177.243 176.300 -0.280 0.000 1.195 55 D CA 0.881 54.763 54.000 -0.197 0.000 1.087 55 D CB 0.497 41.195 40.800 -0.170 0.000 1.165 55 D HN 1.364 nan 8.370 nan 0.000 0.609 56 G N -0.036 108.569 108.800 -0.325 0.000 2.660 56 G HA2 -0.094 3.867 3.960 0.001 0.000 0.247 56 G HA3 -0.094 3.867 3.960 0.001 0.000 0.247 56 G C -2.712 171.857 174.900 -0.551 0.000 1.328 56 G CA -0.779 43.992 45.100 -0.549 0.000 0.884 56 G HN 0.462 nan 8.290 nan 0.000 0.531 57 P HA 0.291 nan 4.420 nan 0.000 0.272 57 P C -0.230 176.918 177.300 -0.254 0.000 1.223 57 P CA 0.032 62.787 63.100 -0.574 0.000 0.784 57 P CB 0.580 31.831 31.700 -0.747 0.000 0.923 58 D N 0.657 120.962 120.400 -0.158 0.000 2.363 58 D HA 0.108 4.748 4.640 0.001 0.000 0.220 58 D C 0.718 176.978 176.300 -0.068 0.000 0.994 58 D CA 0.906 54.852 54.000 -0.090 0.000 0.890 58 D CB -0.185 40.572 40.800 -0.072 0.000 0.906 58 D HN 0.311 nan 8.370 nan 0.000 0.530 59 I N -0.398 120.131 120.570 -0.067 0.000 2.702 59 I HA 0.330 4.500 4.170 0.001 0.000 0.287 59 I C -2.187 173.975 176.117 0.075 0.000 1.342 59 I CA -0.887 60.400 61.300 -0.022 0.000 1.063 59 I CB 2.071 40.027 38.000 -0.073 0.000 1.331 59 I HN -0.190 nan 8.210 nan 0.000 0.427 60 I N 7.465 128.073 120.570 0.062 0.000 2.418 60 I HA 0.550 4.721 4.170 0.001 0.000 0.287 60 I C -1.452 174.871 176.117 0.343 0.000 1.008 60 I CA -0.473 60.915 61.300 0.148 0.000 1.104 60 I CB 0.843 38.651 38.000 -0.320 0.000 1.264 60 I HN 0.508 nan 8.210 nan 0.000 0.438 61 F N 7.707 127.833 119.950 0.294 0.000 2.394 61 F HA 0.545 5.072 4.527 0.001 0.000 0.340 61 F C -0.241 175.938 175.800 0.631 0.000 1.105 61 F CA 0.073 58.300 58.000 0.378 0.000 1.124 61 F CB 1.021 40.183 39.000 0.269 0.000 1.145 61 F HN 0.478 nan 8.300 nan 0.000 0.505 62 W N 1.074 122.633 121.300 0.431 0.000 3.184 62 W HA 0.431 5.091 4.660 0.001 0.000 0.334 62 W C -1.383 175.317 176.519 0.302 0.000 1.022 62 W CA -1.381 56.202 57.345 0.396 0.000 1.035 62 W CB 0.799 30.536 29.460 0.461 0.000 1.446 62 W HN 0.667 nan 8.180 nan 0.000 0.551 63 A N 1.772 124.296 122.820 -0.494 0.000 2.531 63 A HA 0.055 4.375 4.320 0.001 0.000 0.236 63 A C 0.943 178.604 177.584 0.129 0.000 1.062 63 A CA 1.184 53.053 52.037 -0.281 0.000 0.760 63 A CB -0.139 18.551 19.000 -0.517 0.000 0.995 63 A HN 0.836 nan 8.150 nan 0.000 0.501 64 H N 0.429 119.443 119.070 -0.093 0.000 2.491 64 H HA -0.116 4.440 4.556 0.001 0.000 0.290 64 H C 0.949 176.301 175.328 0.040 0.000 1.050 64 H CA 0.847 56.876 56.048 -0.031 0.000 1.309 64 H CB -0.009 29.701 29.762 -0.087 0.000 1.392 64 H HN 0.772 nan 8.280 nan 0.000 0.554 65 D N 1.489 121.722 120.400 -0.278 0.000 2.117 65 D HA -0.148 4.492 4.640 0.001 0.000 0.198 65 D C 1.852 178.017 176.300 -0.225 0.000 0.982 65 D CA 0.499 54.290 54.000 -0.348 0.000 0.828 65 D CB -0.210 40.373 40.800 -0.362 0.000 0.967 65 D HN 0.269 nan 8.370 nan 0.000 0.464 66 R N 0.223 120.635 120.500 -0.147 0.000 2.092 66 R HA -0.012 4.329 4.340 0.001 0.000 0.231 66 R C 2.315 178.058 176.300 -0.928 0.000 1.119 66 R CA 0.315 56.214 56.100 -0.334 0.000 0.970 66 R CB -1.222 29.134 30.300 0.093 0.000 0.864 66 R HN 0.275 nan 8.270 nan 0.000 0.440 67 F N 0.602 120.233 119.950 -0.532 0.000 2.250 67 F HA -0.120 4.407 4.527 0.000 0.000 0.301 67 F C 2.457 178.073 175.800 -0.307 0.000 1.077 67 F CA 1.487 59.278 58.000 -0.349 0.000 1.348 67 F CB -0.691 38.302 39.000 -0.012 0.000 1.040 67 F HN 0.168 nan 8.300 nan 0.000 0.509 68 G N -0.256 108.455 108.800 -0.148 0.000 2.511 68 G HA2 -0.255 3.706 3.960 0.001 0.000 0.216 68 G HA3 -0.255 3.706 3.960 0.001 0.000 0.216 68 G C 2.090 176.814 174.900 -0.293 0.000 1.218 68 G CA 0.841 45.814 45.100 -0.211 0.000 0.788 68 G HN 0.486 nan 8.290 nan 0.000 0.560 69 G N -0.279 108.334 108.800 -0.313 0.000 2.517 69 G HA2 -0.220 3.741 3.960 0.001 0.000 0.222 69 G HA3 -0.220 3.741 3.960 0.001 0.000 0.222 69 G C 1.590 176.464 174.900 -0.044 0.000 1.109 69 G CA 1.416 46.391 45.100 -0.208 0.000 0.746 69 G HN 0.467 nan 8.290 nan 0.000 0.576 70 Y N 0.613 120.874 120.300 -0.066 0.000 2.177 70 Y HA 0.346 4.896 4.550 0.001 0.000 0.291 70 Y C 3.066 178.920 175.900 -0.076 0.000 1.117 70 Y CA -0.262 57.823 58.100 -0.024 0.000 1.114 70 Y CB -1.385 37.074 38.460 -0.002 0.000 1.017 70 Y HN 0.202 nan 8.280 nan 0.000 0.505 71 A N 0.216 123.051 122.820 0.026 0.000 1.948 71 A HA -0.249 4.071 4.320 0.001 0.000 0.220 71 A C 2.273 179.620 177.584 -0.395 0.000 1.177 71 A CA 1.902 53.869 52.037 -0.117 0.000 0.636 71 A CB -0.696 18.228 19.000 -0.127 0.000 0.815 71 A HN 0.422 nan 8.150 nan 0.000 0.449 72 Q N -0.314 119.134 119.800 -0.586 0.000 2.020 72 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 72 Q C 2.049 177.971 176.000 -0.132 0.000 0.982 72 Q CA 1.787 57.286 55.803 -0.507 0.000 0.838 72 Q CB -0.521 28.012 28.738 -0.341 0.000 0.899 72 Q HN 0.530 nan 8.270 nan 0.000 0.423 73 S N -0.476 115.184 115.700 -0.066 0.000 2.803 73 S HA 0.105 4.575 4.470 0.001 0.000 0.226 73 S C 0.559 175.160 174.600 0.000 0.000 0.962 73 S CA 0.631 58.825 58.200 -0.010 0.000 0.968 73 S CB -0.798 62.408 63.200 0.010 0.000 0.786 73 S HN 0.622 nan 8.310 nan 0.000 0.527 74 G N 1.143 109.948 108.800 0.009 0.000 2.350 74 G HA2 -0.224 3.736 3.960 0.001 0.000 0.298 74 G HA3 -0.224 3.736 3.960 0.001 0.000 0.298 74 G C 0.328 175.245 174.900 0.029 0.000 1.037 74 G CA 0.502 45.624 45.100 0.036 0.000 1.074 74 G HN 0.584 nan 8.290 nan 0.000 0.511 75 L N -1.577 119.678 121.223 0.054 0.000 2.664 75 L HA 0.425 4.765 4.340 0.001 0.000 0.233 75 L C 1.010 177.948 176.870 0.113 0.000 1.113 75 L CA 0.118 54.988 54.840 0.050 0.000 0.896 75 L CB 0.110 42.195 42.059 0.043 0.000 1.163 75 L HN 0.247 nan 8.230 nan 0.000 0.497 76 L N -0.133 121.167 121.223 0.128 0.000 2.370 76 L HA 0.695 5.035 4.340 0.001 0.000 0.266 76 L C -0.049 176.890 176.870 0.116 0.000 1.002 76 L CA -0.776 54.155 54.840 0.151 0.000 0.818 76 L CB 1.952 44.141 42.059 0.216 0.000 1.325 76 L HN -0.165 nan 8.230 nan 0.000 0.418 77 A N 1.501 124.383 122.820 0.104 0.000 2.354 77 A HA 0.226 4.547 4.320 0.001 0.000 0.281 77 A C 0.114 177.740 177.584 0.069 0.000 1.174 77 A CA -0.245 51.838 52.037 0.076 0.000 0.828 77 A CB 0.176 19.215 19.000 0.066 0.000 1.099 77 A HN 0.803 nan 8.150 nan 0.000 0.516 78 E N 2.071 122.302 120.200 0.051 0.000 2.417 78 E HA 0.244 4.595 4.350 0.001 0.000 0.261 78 E C -0.677 175.920 176.600 -0.006 0.000 1.000 78 E CA -0.043 56.368 56.400 0.018 0.000 0.919 78 E CB 0.091 29.800 29.700 0.015 0.000 0.955 78 E HN 0.511 nan 8.360 nan 0.000 0.455 79 I N 1.462 121.997 120.570 -0.058 0.000 2.846 79 I HA 0.438 4.608 4.170 0.001 0.000 0.307 79 I C -0.612 175.417 176.117 -0.146 0.000 1.053 79 I CA -0.752 60.512 61.300 -0.060 0.000 1.050 79 I CB 2.282 40.286 38.000 0.007 0.000 1.239 79 I HN 0.193 nan 8.210 nan 0.000 0.439 80 T N 3.756 118.253 114.554 -0.094 0.000 2.906 80 T HA 0.538 4.889 4.350 0.001 0.000 0.302 80 T C -2.665 171.957 174.700 -0.130 0.000 1.002 80 T CA -0.891 61.126 62.100 -0.138 0.000 0.988 80 T CB 1.220 70.032 68.868 -0.093 0.000 0.972 80 T HN 0.521 nan 8.240 nan 0.000 0.447 81 P HA 0.289 nan 4.420 nan 0.000 0.278 81 P C -0.496 176.751 177.300 -0.089 0.000 1.238 81 P CA -0.568 62.370 63.100 -0.271 0.000 0.794 81 P CB 0.820 32.260 31.700 -0.434 0.000 0.955 82 D N 2.028 122.434 120.400 0.009 0.000 2.363 82 D HA -0.005 4.636 4.640 0.001 0.000 0.240 82 D C 1.007 177.377 176.300 0.116 0.000 1.236 82 D CA -0.380 53.655 54.000 0.058 0.000 0.927 82 D CB 0.836 41.682 40.800 0.077 0.000 1.150 82 D HN 0.089 nan 8.370 nan 0.000 0.458 83 K N 0.687 121.130 120.400 0.071 0.000 2.097 83 K HA -0.099 4.222 4.320 0.001 0.000 0.206 83 K C 1.853 178.521 176.600 0.112 0.000 1.049 83 K CA 1.688 58.020 56.287 0.075 0.000 0.933 83 K CB -0.951 31.572 32.500 0.039 0.000 0.717 83 K HN 0.514 nan 8.250 nan 0.000 0.442 84 A N -0.283 122.606 122.820 0.114 0.000 1.902 84 A HA -0.130 4.190 4.320 0.001 0.000 0.217 84 A C 2.275 179.950 177.584 0.152 0.000 1.181 84 A CA 1.559 53.662 52.037 0.109 0.000 0.623 84 A CB -0.808 18.248 19.000 0.094 0.000 0.818 84 A HN 0.458 nan 8.150 nan 0.000 0.443 85 F N 0.141 120.135 119.950 0.072 0.000 2.098 85 F HA -0.156 4.372 4.527 0.000 0.000 0.294 85 F C 2.604 178.513 175.800 0.182 0.000 1.107 85 F CA 1.783 59.851 58.000 0.114 0.000 1.234 85 F CB -0.288 38.787 39.000 0.126 0.000 1.002 85 F HN 0.198 nan 8.300 nan 0.000 0.472 86 Q N 0.421 120.563 119.800 0.570 0.000 2.146 86 Q HA -0.332 4.009 4.340 0.001 0.000 0.217 86 Q C 1.507 177.793 176.000 0.477 0.000 1.023 86 Q CA 2.480 58.592 55.803 0.515 0.000 0.903 86 Q CB -1.012 27.827 28.738 0.169 0.000 0.990 86 Q HN 0.493 nan 8.270 nan 0.000 0.413 87 D N -0.051 120.484 120.400 0.223 0.000 2.407 87 D HA -0.064 4.576 4.640 0.001 0.000 0.234 87 D C 1.442 177.723 176.300 -0.031 0.000 1.029 87 D CA 0.488 54.553 54.000 0.108 0.000 0.937 87 D CB 0.039 40.877 40.800 0.063 0.000 0.882 87 D HN 0.111 nan 8.370 nan 0.000 0.531 88 K N -0.282 120.041 120.400 -0.128 0.000 2.098 88 K HA 0.098 4.419 4.320 0.001 0.000 0.203 88 K C 0.972 177.371 176.600 -0.336 0.000 1.051 88 K CA 0.510 56.605 56.287 -0.319 0.000 0.957 88 K CB 0.264 32.352 32.500 -0.687 0.000 0.738 88 K HN 0.226 nan 8.250 nan 0.000 0.447 89 L N 0.148 121.174 121.223 -0.328 0.000 2.365 89 L HA 0.312 4.652 4.340 0.001 0.000 0.267 89 L C 0.005 176.595 176.870 -0.468 0.000 1.033 89 L CA -1.316 53.254 54.840 -0.451 0.000 0.802 89 L CB 0.082 41.840 42.059 -0.501 0.000 1.267 89 L HN -0.058 nan 8.230 nan 0.000 0.457 90 Y N 0.587 120.687 120.300 -0.333 0.000 2.610 90 Y HA 0.003 4.553 4.550 0.001 0.000 0.332 90 Y C -1.438 174.236 175.900 -0.377 0.000 1.201 90 Y CA -0.997 56.958 58.100 -0.241 0.000 1.465 90 Y CB -0.210 38.168 38.460 -0.137 0.000 1.283 90 Y HN 0.413 nan 8.280 nan 0.000 0.563 91 P HA -0.252 nan 4.420 nan 0.000 0.214 91 P C 1.569 178.949 177.300 0.132 0.000 1.163 91 P CA 1.834 65.035 63.100 0.169 0.000 0.889 91 P CB -0.164 31.689 31.700 0.254 0.000 0.790 92 F N 0.342 120.369 119.950 0.128 0.000 2.192 92 F HA -0.223 4.305 4.527 0.001 0.000 0.301 92 F C 1.911 177.771 175.800 0.101 0.000 1.079 92 F CA 1.855 59.929 58.000 0.123 0.000 1.303 92 F CB -2.458 36.592 39.000 0.083 0.000 1.024 92 F HN -0.058 nan 8.300 nan 0.000 0.494 93 T N -3.255 110.728 114.554 -0.951 0.000 2.962 93 T HA -0.221 4.129 4.350 0.001 0.000 0.270 93 T C 1.577 176.123 174.700 -0.257 0.000 1.088 93 T CA 1.219 62.882 62.100 -0.728 0.000 1.127 93 T CB -1.266 67.074 68.868 -0.880 0.000 0.883 93 T HN 0.673 nan 8.240 nan 0.000 0.493 94 W N 1.540 122.785 121.300 -0.092 0.000 2.467 94 W HA 0.083 4.744 4.660 0.000 0.000 0.275 94 W C 1.249 177.798 176.519 0.049 0.000 1.239 94 W CA -0.124 57.215 57.345 -0.011 0.000 1.266 94 W CB 0.165 29.637 29.460 0.019 0.000 1.112 94 W HN 0.220 nan 8.180 nan 0.000 0.576 95 D N -0.247 120.356 120.400 0.339 0.000 2.352 95 D HA 0.017 4.657 4.640 0.001 0.000 0.232 95 D C 1.587 178.031 176.300 0.240 0.000 1.055 95 D CA 0.621 54.816 54.000 0.324 0.000 0.891 95 D CB -0.125 40.930 40.800 0.425 0.000 0.897 95 D HN 0.131 nan 8.370 nan 0.000 0.529 96 A N -0.072 122.886 122.820 0.230 0.000 2.108 96 A HA 0.101 4.422 4.320 0.001 0.000 0.206 96 A C 1.258 178.993 177.584 0.252 0.000 1.212 96 A CA 0.003 52.202 52.037 0.270 0.000 0.843 96 A CB 0.398 19.492 19.000 0.156 0.000 0.902 96 A HN 0.149 nan 8.150 nan 0.000 0.477 97 V N -1.695 118.340 119.914 0.201 0.000 2.615 97 V HA 0.631 4.751 4.120 0.001 0.000 0.308 97 V C -0.118 176.066 176.094 0.150 0.000 1.257 97 V CA -0.440 61.951 62.300 0.151 0.000 1.454 97 V CB -0.854 31.042 31.823 0.121 0.000 1.537 97 V HN 0.351 nan 8.190 nan 0.000 0.566 98 R N 1.479 122.089 120.500 0.183 0.000 2.797 98 R HA 0.362 4.702 4.340 0.001 0.000 0.274 98 R C -1.897 174.531 176.300 0.213 0.000 1.652 98 R CA -0.586 55.611 56.100 0.161 0.000 1.175 98 R CB 1.298 31.688 30.300 0.151 0.000 1.283 98 R HN 0.594 nan 8.270 nan 0.000 0.513 99 Y N 4.088 124.437 120.300 0.083 0.000 2.341 99 Y HA 0.241 4.792 4.550 0.001 0.000 0.340 99 Y C 0.027 175.965 175.900 0.064 0.000 0.997 99 Y CA -0.347 57.802 58.100 0.082 0.000 1.149 99 Y CB 0.903 39.410 38.460 0.079 0.000 1.171 99 Y HN 0.813 nan 8.280 nan 0.000 0.494 100 N N 4.191 122.581 118.700 -0.516 0.000 2.727 100 N HA -0.211 4.530 4.740 0.001 0.000 0.249 100 N C 0.846 176.265 175.510 -0.152 0.000 1.048 100 N CA 1.491 54.302 53.050 -0.399 0.000 0.714 100 N CB -1.078 37.084 38.487 -0.541 0.000 0.959 100 N HN 1.211 nan 8.380 nan 0.000 0.544 101 G N -1.785 106.974 108.800 -0.067 0.000 2.220 101 G HA2 -0.404 3.557 3.960 0.001 0.000 0.269 101 G HA3 -0.404 3.557 3.960 0.001 0.000 0.269 101 G C 0.150 175.035 174.900 -0.025 0.000 0.977 101 G CA 0.991 46.072 45.100 -0.032 0.000 0.634 101 G HN 0.454 nan 8.290 nan 0.000 0.539 102 K N 0.259 120.654 120.400 -0.009 0.000 2.234 102 K HA 0.623 4.944 4.320 0.001 0.000 0.277 102 K C 0.158 176.775 176.600 0.027 0.000 1.038 102 K CA -0.593 55.698 56.287 0.008 0.000 0.888 102 K CB 1.004 33.528 32.500 0.040 0.000 1.091 102 K HN 0.113 nan 8.250 nan 0.000 0.467 103 L N 5.394 126.591 121.223 -0.043 0.000 2.369 103 L HA 0.140 4.480 4.340 0.001 0.000 0.279 103 L C 0.792 177.621 176.870 -0.068 0.000 1.108 103 L CA 0.444 55.233 54.840 -0.086 0.000 0.852 103 L CB 0.073 41.985 42.059 -0.245 0.000 1.169 103 L HN 0.673 nan 8.230 nan 0.000 0.452 104 I N 0.054 120.622 120.570 -0.003 0.000 4.323 104 I HA 0.656 4.827 4.170 0.001 0.000 0.328 104 I C 0.696 176.832 176.117 0.031 0.000 1.310 104 I CA 0.125 61.456 61.300 0.052 0.000 1.186 104 I CB 0.128 38.226 38.000 0.163 0.000 1.130 104 I HN 0.413 nan 8.210 nan 0.000 0.411 105 A N -0.280 122.495 122.820 -0.074 0.000 2.566 105 A HA 0.774 5.094 4.320 0.001 0.000 0.292 105 A C -1.900 175.573 177.584 -0.186 0.000 1.112 105 A CA -0.439 51.510 52.037 -0.147 0.000 0.707 105 A CB 0.714 19.471 19.000 -0.405 0.000 1.302 105 A HN 0.126 nan 8.150 nan 0.000 0.409 106 Y N 1.092 121.359 120.300 -0.055 0.000 2.328 106 Y HA 0.479 5.029 4.550 0.001 0.000 0.337 106 Y C -2.099 173.754 175.900 -0.079 0.000 1.008 106 Y CA -2.032 56.089 58.100 0.036 0.000 1.129 106 Y CB 1.684 40.158 38.460 0.024 0.000 1.185 106 Y HN 0.397 nan 8.280 nan 0.000 0.476 107 P HA 0.180 nan 4.420 nan 0.000 0.293 107 P C 0.194 177.479 177.300 -0.025 0.000 1.300 107 P CA -0.113 62.939 63.100 -0.080 0.000 0.792 107 P CB 1.185 32.754 31.700 -0.218 0.000 0.925 108 I N 0.114 120.685 120.570 0.003 0.000 4.244 108 I HA 0.498 4.668 4.170 0.001 0.000 0.318 108 I C 0.385 176.552 176.117 0.083 0.000 1.282 108 I CA -0.212 61.133 61.300 0.075 0.000 1.276 108 I CB -0.286 37.811 38.000 0.162 0.000 1.183 108 I HN 0.154 nan 8.210 nan 0.000 0.431 109 A N 1.688 124.536 122.820 0.048 0.000 2.427 109 A HA 0.697 5.018 4.320 0.001 0.000 0.298 109 A C -0.836 176.758 177.584 0.017 0.000 1.036 109 A CA -0.375 51.699 52.037 0.061 0.000 0.701 109 A CB 1.933 20.989 19.000 0.093 0.000 1.250 109 A HN -0.050 nan 8.150 nan 0.000 0.412 110 V N 1.516 121.460 119.914 0.050 0.000 2.539 110 V HA 0.482 4.603 4.120 0.001 0.000 0.292 110 V C 0.270 176.414 176.094 0.084 0.000 1.045 110 V CA -0.274 62.063 62.300 0.062 0.000 0.945 110 V CB 1.551 33.449 31.823 0.125 0.000 0.993 110 V HN 0.918 nan 8.190 nan 0.000 0.464 111 E N 2.482 122.742 120.200 0.101 0.000 2.402 111 E HA 0.638 4.988 4.350 0.001 0.000 0.244 111 E C -0.763 175.989 176.600 0.254 0.000 0.945 111 E CA -0.269 56.235 56.400 0.173 0.000 0.774 111 E CB 1.415 31.196 29.700 0.136 0.000 1.296 111 E HN 0.873 nan 8.360 nan 0.000 0.414 112 A N 3.671 126.622 122.820 0.218 0.000 2.350 112 A HA 0.664 4.985 4.320 0.001 0.000 0.318 112 A C -0.680 176.996 177.584 0.152 0.000 1.132 112 A CA -0.656 51.501 52.037 0.200 0.000 0.811 112 A CB 0.886 19.957 19.000 0.119 0.000 1.313 112 A HN 0.594 nan 8.150 nan 0.000 0.454 113 L N 0.746 122.029 121.223 0.099 0.000 2.453 113 L HA 0.476 4.817 4.340 0.001 0.000 0.261 113 L C 0.535 177.402 176.870 -0.005 0.000 1.179 113 L CA 0.183 55.029 54.840 0.010 0.000 0.813 113 L CB 1.363 43.382 42.059 -0.067 0.000 1.110 113 L HN 0.708 nan 8.230 nan 0.000 0.466 114 S N 1.018 116.707 115.700 -0.017 0.000 2.627 114 S HA 0.511 4.982 4.470 0.001 0.000 0.283 114 S C -0.868 173.736 174.600 0.007 0.000 1.127 114 S CA -0.659 57.554 58.200 0.022 0.000 0.863 114 S CB 1.801 65.060 63.200 0.098 0.000 1.121 114 S HN 0.405 nan 8.310 nan 0.000 0.479 115 L N 2.623 123.843 121.223 -0.005 0.000 2.282 115 L HA 0.493 4.833 4.340 0.001 0.000 0.287 115 L C -1.402 175.509 176.870 0.069 0.000 1.075 115 L CA -0.258 54.555 54.840 -0.045 0.000 0.839 115 L CB -0.092 41.865 42.059 -0.170 0.000 1.219 115 L HN 0.561 nan 8.230 nan 0.000 0.434 116 I N 5.867 126.467 120.570 0.051 0.000 2.312 116 I HA 0.262 4.432 4.170 0.001 0.000 0.290 116 I C -0.753 175.331 176.117 -0.055 0.000 1.008 116 I CA -0.567 60.800 61.300 0.111 0.000 1.226 116 I CB 0.791 38.830 38.000 0.065 0.000 1.371 116 I HN 0.415 nan 8.210 nan 0.000 0.468 117 Y N 5.142 125.395 120.300 -0.079 0.000 2.562 117 Y HA 0.444 4.994 4.550 0.001 0.000 0.345 117 Y C -0.958 175.067 175.900 0.208 0.000 1.045 117 Y CA -1.849 56.208 58.100 -0.071 0.000 1.028 117 Y CB 0.863 39.285 38.460 -0.063 0.000 1.297 117 Y HN 0.496 nan 8.280 nan 0.000 0.463 118 N N 3.380 122.217 118.700 0.228 0.000 2.408 118 N HA 0.116 4.856 4.740 0.001 0.000 0.257 118 N C 0.054 175.540 175.510 -0.040 0.000 1.064 118 N CA -0.139 53.014 53.050 0.171 0.000 0.952 118 N CB 1.043 39.718 38.487 0.314 0.000 1.093 118 N HN 0.949 nan 8.380 nan 0.000 0.490 119 K N 2.360 122.651 120.400 -0.181 0.000 2.147 119 K HA -0.108 4.213 4.320 0.001 0.000 0.205 119 K C 0.626 177.205 176.600 -0.034 0.000 1.049 119 K CA 1.069 57.266 56.287 -0.149 0.000 0.936 119 K CB 0.242 32.633 32.500 -0.182 0.000 0.722 119 K HN 0.521 nan 8.250 nan 0.000 0.446 120 D N 0.688 121.077 120.400 -0.017 0.000 2.219 120 D HA -0.078 4.562 4.640 0.001 0.000 0.205 120 D C 1.637 177.949 176.300 0.021 0.000 0.970 120 D CA 1.044 55.044 54.000 -0.000 0.000 0.851 120 D CB 0.205 41.003 40.800 -0.004 0.000 0.943 120 D HN 0.170 nan 8.370 nan 0.000 0.488 121 L N -1.062 120.187 121.223 0.044 0.000 2.537 121 L HA 0.167 4.507 4.340 0.001 0.000 0.224 121 L C 0.172 177.083 176.870 0.067 0.000 1.065 121 L CA 0.069 54.943 54.840 0.056 0.000 0.860 121 L CB 1.027 43.131 42.059 0.074 0.000 1.086 121 L HN -0.112 nan 8.230 nan 0.000 0.482 122 L N 1.016 122.294 121.223 0.092 0.000 2.489 122 L HA 0.389 4.729 4.340 0.001 0.000 0.257 122 L C -2.131 174.835 176.870 0.160 0.000 1.215 122 L CA -1.198 53.715 54.840 0.120 0.000 0.915 122 L CB 1.132 43.283 42.059 0.153 0.000 1.146 122 L HN -0.235 nan 8.230 nan 0.000 0.494 123 P HA 0.054 nan 4.420 nan 0.000 0.245 123 P C -0.179 177.192 177.300 0.119 0.000 1.212 123 P CA 0.430 63.583 63.100 0.088 0.000 0.774 123 P CB 0.281 32.003 31.700 0.037 0.000 0.999 124 N N 0.813 119.580 118.700 0.112 0.000 2.519 124 N HA 0.251 4.992 4.740 0.001 0.000 0.286 124 N C -2.815 172.704 175.510 0.017 0.000 1.079 124 N CA -2.082 51.009 53.050 0.068 0.000 0.878 124 N CB 1.911 40.410 38.487 0.021 0.000 1.375 124 N HN -0.129 nan 8.380 nan 0.000 0.514 125 P HA 0.273 nan 4.420 nan 0.000 0.269 125 P C -2.703 174.468 177.300 -0.215 0.000 1.215 125 P CA -0.871 62.049 63.100 -0.301 0.000 0.780 125 P CB -0.324 30.963 31.700 -0.687 0.000 0.898 126 P HA 0.187 nan 4.420 nan 0.000 0.276 126 P C 0.497 177.656 177.300 -0.235 0.000 1.235 126 P CA -0.008 62.973 63.100 -0.198 0.000 0.772 126 P CB 0.365 31.937 31.700 -0.212 0.000 0.871 127 K N 0.240 120.539 120.400 -0.169 0.000 2.374 127 K HA 0.167 4.487 4.320 0.001 0.000 0.196 127 K C 0.568 177.092 176.600 -0.127 0.000 1.023 127 K CA 0.478 56.674 56.287 -0.151 0.000 1.103 127 K CB 0.391 32.830 32.500 -0.103 0.000 0.848 127 K HN 0.368 nan 8.250 nan 0.000 0.528 128 T N -1.495 112.982 114.554 -0.127 0.000 2.906 128 T HA 0.313 4.663 4.350 0.001 0.000 0.295 128 T C -0.146 174.518 174.700 -0.059 0.000 1.061 128 T CA -0.649 61.425 62.100 -0.045 0.000 1.000 128 T CB 0.644 69.520 68.868 0.014 0.000 1.103 128 T HN 0.110 nan 8.240 nan 0.000 0.486 129 W N 1.179 122.523 121.300 0.072 0.000 2.453 129 W HA 0.113 4.773 4.660 0.001 0.000 0.289 129 W C 2.148 178.784 176.519 0.194 0.000 1.215 129 W CA 0.342 57.783 57.345 0.159 0.000 1.297 129 W CB -0.117 29.442 29.460 0.166 0.000 1.113 129 W HN 0.767 nan 8.180 nan 0.000 0.551 130 E N 0.647 121.005 120.200 0.263 0.000 2.136 130 E HA -0.303 4.048 4.350 0.001 0.000 0.202 130 E C 1.856 178.572 176.600 0.194 0.000 1.019 130 E CA 2.377 58.869 56.400 0.154 0.000 0.819 130 E CB -0.398 29.332 29.700 0.051 0.000 0.739 130 E HN 0.598 nan 8.360 nan 0.000 0.458 131 E N -0.136 120.140 120.200 0.126 0.000 2.299 131 E HA -0.046 4.305 4.350 0.001 0.000 0.193 131 E C 1.968 178.600 176.600 0.052 0.000 0.998 131 E CA 0.359 56.800 56.400 0.067 0.000 0.851 131 E CB -0.280 29.432 29.700 0.020 0.000 0.795 131 E HN 0.238 nan 8.360 nan 0.000 0.492 132 I N 2.338 122.964 120.570 0.092 0.000 2.143 132 I HA -0.253 3.917 4.170 0.001 0.000 0.245 132 I C -0.394 175.680 176.117 -0.072 0.000 1.068 132 I CA 1.616 62.936 61.300 0.033 0.000 1.326 132 I CB -1.374 36.692 38.000 0.110 0.000 1.028 132 I HN 0.226 nan 8.210 nan 0.000 0.412 133 P HA -0.231 nan 4.420 nan 0.000 0.212 133 P C 1.449 178.617 177.300 -0.219 0.000 1.178 133 P CA 2.349 65.112 63.100 -0.563 0.000 0.915 133 P CB -0.172 31.209 31.700 -0.531 0.000 0.788 134 A N -0.705 122.074 122.820 -0.067 0.000 2.084 134 A HA -0.176 4.145 4.320 0.001 0.000 0.221 134 A C 2.224 179.815 177.584 0.011 0.000 1.161 134 A CA 1.688 53.728 52.037 0.005 0.000 0.653 134 A CB -1.570 17.442 19.000 0.022 0.000 0.802 134 A HN 0.255 nan 8.150 nan 0.000 0.457 135 L N -0.786 120.434 121.223 -0.004 0.000 2.127 135 L HA 0.001 4.341 4.340 0.001 0.000 0.203 135 L C 1.835 178.718 176.870 0.022 0.000 1.080 135 L CA 2.367 57.210 54.840 0.005 0.000 0.768 135 L CB -0.459 41.595 42.059 -0.008 0.000 0.924 135 L HN 0.264 nan 8.230 nan 0.000 0.444 136 D N 0.237 120.653 120.400 0.026 0.000 2.116 136 D HA -0.290 4.350 4.640 0.001 0.000 0.193 136 D C 2.147 178.500 176.300 0.089 0.000 0.998 136 D CA 1.662 55.707 54.000 0.075 0.000 0.836 136 D CB -0.099 40.795 40.800 0.158 0.000 0.951 136 D HN 0.421 nan 8.370 nan 0.000 0.449 137 K N 0.529 120.991 120.400 0.102 0.000 2.049 137 K HA -0.292 4.029 4.320 0.001 0.000 0.219 137 K C 1.928 178.558 176.600 0.049 0.000 1.056 137 K CA 2.112 58.446 56.287 0.079 0.000 0.946 137 K CB -0.217 32.328 32.500 0.075 0.000 0.723 137 K HN 0.203 nan 8.250 nan 0.000 0.453 138 E N 0.181 120.405 120.200 0.040 0.000 2.106 138 E HA -0.146 4.204 4.350 0.001 0.000 0.192 138 E C 2.111 178.730 176.600 0.030 0.000 0.984 138 E CA 0.845 57.263 56.400 0.030 0.000 0.806 138 E CB 0.037 29.752 29.700 0.025 0.000 0.750 138 E HN 0.283 nan 8.360 nan 0.000 0.458 139 L N 1.077 122.321 121.223 0.035 0.000 2.072 139 L HA -0.115 4.226 4.340 0.001 0.000 0.205 139 L C 2.150 179.040 176.870 0.033 0.000 1.079 139 L CA 1.389 56.250 54.840 0.036 0.000 0.752 139 L CB -0.647 41.436 42.059 0.040 0.000 0.906 139 L HN 0.101 nan 8.230 nan 0.000 0.436 140 K N 0.064 120.485 120.400 0.036 0.000 2.074 140 K HA -0.183 4.137 4.320 0.001 0.000 0.209 140 K C 2.026 178.638 176.600 0.020 0.000 1.048 140 K CA 1.506 57.810 56.287 0.027 0.000 0.926 140 K CB -0.231 32.286 32.500 0.028 0.000 0.713 140 K HN 0.271 nan 8.250 nan 0.000 0.444 141 A N 1.658 124.490 122.820 0.021 0.000 1.933 141 A HA -0.156 4.164 4.320 0.001 0.000 0.218 141 A C 1.934 179.527 177.584 0.015 0.000 1.175 141 A CA 1.370 53.417 52.037 0.017 0.000 0.628 141 A CB -0.245 18.766 19.000 0.017 0.000 0.814 141 A HN 0.202 nan 8.150 nan 0.000 0.444 142 K N -1.544 118.867 120.400 0.018 0.000 2.525 142 K HA 0.114 4.434 4.320 0.001 0.000 0.192 142 K C 1.104 177.713 176.600 0.016 0.000 1.029 142 K CA 0.569 56.866 56.287 0.017 0.000 1.029 142 K CB -0.169 32.344 32.500 0.021 0.000 0.814 142 K HN 0.695 nan 8.250 nan 0.000 0.503 143 G N 1.302 110.111 108.800 0.016 0.000 2.175 143 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 143 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 143 G C 0.066 174.976 174.900 0.017 0.000 0.982 143 G CA 0.205 45.313 45.100 0.013 0.000 0.641 143 G HN 0.115 nan 8.290 nan 0.000 0.527 144 K N -0.062 120.352 120.400 0.024 0.000 2.312 144 K HA 0.846 5.166 4.320 0.001 0.000 0.236 144 K C 0.012 176.633 176.600 0.035 0.000 1.079 144 K CA -0.167 56.139 56.287 0.032 0.000 0.900 144 K CB 1.256 33.781 32.500 0.041 0.000 1.297 144 K HN 0.332 nan 8.250 nan 0.000 0.498 145 S N -1.225 114.501 115.700 0.044 0.000 2.648 145 S HA 0.627 5.097 4.470 0.001 0.000 0.305 145 S C 0.433 175.060 174.600 0.046 0.000 1.094 145 S CA -0.016 58.208 58.200 0.040 0.000 0.983 145 S CB 1.566 64.783 63.200 0.029 0.000 1.101 145 S HN 0.549 nan 8.310 nan 0.000 0.514 146 A N 1.547 124.389 122.820 0.036 0.000 1.844 146 A HA 0.464 4.785 4.320 0.001 0.000 0.212 146 A C 0.282 177.875 177.584 0.014 0.000 1.221 146 A CA 0.706 52.759 52.037 0.026 0.000 0.607 146 A CB -0.510 18.500 19.000 0.016 0.000 0.878 146 A HN 0.820 nan 8.150 nan 0.000 0.451 147 L N -0.447 120.776 121.223 0.000 0.000 2.464 147 L HA 0.656 4.996 4.340 0.001 0.000 0.266 147 L C -1.179 175.652 176.870 -0.065 0.000 0.965 147 L CA -0.169 54.667 54.840 -0.006 0.000 0.833 147 L CB 1.806 43.884 42.059 0.032 0.000 1.296 147 L HN 0.367 nan 8.230 nan 0.000 0.405 148 M N 6.107 125.678 119.600 -0.048 0.000 2.395 148 M HA 0.624 5.104 4.480 0.001 0.000 0.307 148 M C -1.439 174.840 176.300 -0.034 0.000 1.091 148 M CA -0.455 54.769 55.300 -0.125 0.000 0.919 148 M CB 2.093 34.662 32.600 -0.053 0.000 1.662 148 M HN 0.632 nan 8.290 nan 0.000 0.440 149 F N -0.216 119.701 119.950 -0.056 0.000 2.741 149 F HA 0.470 4.997 4.527 0.000 0.000 0.311 149 F C -0.551 175.126 175.800 -0.204 0.000 1.149 149 F CA -1.341 56.576 58.000 -0.138 0.000 0.930 149 F CB 0.815 39.816 39.000 0.001 0.000 1.312 149 F HN 0.448 nan 8.300 nan 0.000 0.450 150 N N 2.018 120.604 118.700 -0.191 0.000 2.412 150 N HA 0.110 4.851 4.740 0.001 0.000 0.279 150 N C 0.400 175.978 175.510 0.114 0.000 1.287 150 N CA 0.185 53.105 53.050 -0.216 0.000 0.948 150 N CB 0.462 38.601 38.487 -0.580 0.000 1.255 150 N HN 0.806 nan 8.380 nan 0.000 0.485 151 L N 2.167 123.448 121.223 0.096 0.000 2.270 151 L HA -0.017 4.324 4.340 0.001 0.000 0.210 151 L C 1.624 178.582 176.870 0.146 0.000 1.104 151 L CA 0.459 55.391 54.840 0.154 0.000 0.804 151 L CB -0.209 41.863 42.059 0.021 0.000 0.937 151 L HN 0.425 nan 8.230 nan 0.000 0.450 152 Q N 0.686 120.548 119.800 0.104 0.000 2.408 152 Q HA 0.038 4.378 4.340 0.001 0.000 0.214 152 Q C -0.248 175.854 176.000 0.171 0.000 0.957 152 Q CA 0.470 56.336 55.803 0.105 0.000 0.965 152 Q CB -0.397 28.384 28.738 0.072 0.000 0.991 152 Q HN 0.265 nan 8.270 nan 0.000 0.505 153 E N -0.109 120.249 120.200 0.262 0.000 2.349 153 E HA 0.257 4.607 4.350 0.001 0.000 0.290 153 E C -2.335 174.580 176.600 0.525 0.000 0.901 153 E CA -2.115 54.527 56.400 0.402 0.000 0.800 153 E CB 1.618 31.627 29.700 0.515 0.000 1.303 153 E HN -0.248 nan 8.360 nan 0.000 0.397 154 P HA -0.243 nan 4.420 nan 0.000 0.217 154 P C 1.047 178.783 177.300 0.726 0.000 1.162 154 P CA 1.343 64.766 63.100 0.538 0.000 0.901 154 P CB -0.133 31.863 31.700 0.492 0.000 0.793 155 Y N -0.871 119.906 120.300 0.794 0.000 2.173 155 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 155 Y C 2.078 178.175 175.900 0.330 0.000 1.192 155 Y CA 1.659 60.128 58.100 0.614 0.000 1.176 155 Y CB -1.061 37.480 38.460 0.135 0.000 0.969 155 Y HN -0.137 nan 8.280 nan 0.000 0.519 156 F N -0.887 119.272 119.950 0.348 0.000 2.118 156 F HA -0.116 4.411 4.527 0.000 0.000 0.293 156 F C 2.777 178.533 175.800 -0.074 0.000 1.102 156 F CA 1.743 59.797 58.000 0.091 0.000 1.247 156 F CB -1.265 37.840 39.000 0.175 0.000 1.017 156 F HN 0.061 nan 8.300 nan 0.000 0.475 157 T N -1.427 113.310 114.554 0.305 0.000 2.737 157 T HA -0.277 4.073 4.350 0.001 0.000 0.265 157 T C 2.010 176.759 174.700 0.083 0.000 1.038 157 T CA 1.083 63.283 62.100 0.167 0.000 1.144 157 T CB -1.264 67.767 68.868 0.272 0.000 0.866 157 T HN 0.530 nan 8.240 nan 0.000 0.434 158 W N 3.233 124.559 121.300 0.044 0.000 2.280 158 W HA -0.209 4.451 4.660 0.000 0.000 0.332 158 W C -1.440 175.012 176.519 -0.112 0.000 1.300 158 W CA 2.414 59.755 57.345 -0.007 0.000 1.274 158 W CB -1.690 27.840 29.460 0.116 0.000 1.141 158 W HN 0.278 nan 8.180 nan 0.000 0.474 159 P HA -0.284 nan 4.420 nan 0.000 0.222 159 P C 2.108 179.185 177.300 -0.371 0.000 1.157 159 P CA 2.493 65.439 63.100 -0.257 0.000 0.905 159 P CB -0.692 30.942 31.700 -0.111 0.000 0.792 160 L N -1.759 119.207 121.223 -0.429 0.000 2.023 160 L HA -0.136 4.204 4.340 0.001 0.000 0.205 160 L C 2.380 178.906 176.870 -0.573 0.000 1.073 160 L CA 1.610 56.071 54.840 -0.631 0.000 0.745 160 L CB -0.758 40.769 42.059 -0.887 0.000 0.900 160 L HN -0.108 nan 8.230 nan 0.000 0.435 161 I N 0.647 120.891 120.570 -0.543 0.000 2.194 161 I HA -0.324 3.847 4.170 0.001 0.000 0.246 161 I C 2.805 178.456 176.117 -0.778 0.000 1.093 161 I CA 1.596 62.558 61.300 -0.564 0.000 1.355 161 I CB -0.669 37.050 38.000 -0.468 0.000 1.046 161 I HN 0.276 nan 8.210 nan 0.000 0.413 162 A N 0.417 122.518 122.820 -1.198 0.000 1.940 162 A HA -0.194 4.127 4.320 0.001 0.000 0.219 162 A C 2.527 179.836 177.584 -0.458 0.000 1.176 162 A CA 1.961 53.358 52.037 -1.066 0.000 0.631 162 A CB -1.147 17.173 19.000 -1.133 0.000 0.814 162 A HN 0.445 nan 8.150 nan 0.000 0.446 163 A N 0.129 122.738 122.820 -0.351 0.000 1.883 163 A HA -0.395 3.926 4.320 0.001 0.000 0.226 163 A C 1.900 179.443 177.584 -0.068 0.000 1.512 163 A CA 2.674 54.629 52.037 -0.137 0.000 0.738 163 A CB -1.130 17.853 19.000 -0.029 0.000 0.848 163 A HN 0.474 nan 8.150 nan 0.000 0.477 164 D N -2.523 117.858 120.400 -0.031 0.000 2.277 164 D HA 0.219 4.859 4.640 0.001 0.000 0.208 164 D C 1.302 177.588 176.300 -0.023 0.000 0.962 164 D CA 1.579 55.562 54.000 -0.028 0.000 0.865 164 D CB 0.209 40.996 40.800 -0.022 0.000 0.939 164 D HN 0.574 nan 8.370 nan 0.000 0.510 165 G N -1.417 107.370 108.800 -0.022 0.000 4.554 165 G HA2 0.090 4.050 3.960 0.001 0.000 0.210 165 G HA3 0.090 4.050 3.960 0.001 0.000 0.210 165 G C 0.655 175.627 174.900 0.121 0.000 0.674 165 G CA 0.057 45.194 45.100 0.062 0.000 0.801 165 G HN 0.356 nan 8.290 nan 0.000 0.555 166 G N 1.249 110.016 108.800 -0.056 0.000 2.298 166 G HA2 0.490 4.450 3.960 0.001 0.000 0.263 166 G HA3 0.490 4.450 3.960 0.001 0.000 0.263 166 G C -0.107 174.874 174.900 0.134 0.000 1.229 166 G CA 0.375 45.397 45.100 -0.130 0.000 0.976 166 G HN 0.761 nan 8.290 nan 0.000 0.459 167 Y N 0.294 120.768 120.300 0.291 0.000 2.602 167 Y HA 0.785 5.335 4.550 0.001 0.000 0.342 167 Y C 0.788 176.889 175.900 0.334 0.000 1.029 167 Y CA -0.962 57.379 58.100 0.402 0.000 1.080 167 Y CB 1.018 39.606 38.460 0.213 0.000 1.284 167 Y HN 0.546 nan 8.280 nan 0.000 0.485 168 A N 1.564 124.461 122.820 0.128 0.000 2.099 168 A HA 0.256 4.576 4.320 0.001 0.000 0.206 168 A C -0.313 177.053 177.584 -0.363 0.000 1.464 168 A CA 0.524 52.252 52.037 -0.515 0.000 0.603 168 A CB -0.745 17.639 19.000 -1.027 0.000 1.056 168 A HN 0.606 nan 8.150 nan 0.000 0.492 169 F N -0.486 119.550 119.950 0.142 0.000 2.421 169 F HA 0.504 5.031 4.527 0.001 0.000 0.337 169 F C 0.282 176.365 175.800 0.472 0.000 1.105 169 F CA -0.962 57.218 58.000 0.300 0.000 1.049 169 F CB 1.223 40.324 39.000 0.168 0.000 1.139 169 F HN 0.122 nan 8.300 nan 0.000 0.479 170 K N 3.654 124.386 120.400 0.554 0.000 2.361 170 K HA -0.006 4.315 4.320 0.001 0.000 0.283 170 K C -1.198 175.531 176.600 0.215 0.000 1.078 170 K CA 0.287 56.679 56.287 0.175 0.000 1.041 170 K CB -0.545 31.974 32.500 0.032 0.000 0.932 170 K HN 0.650 nan 8.250 nan 0.000 0.462 171 Y N 3.429 123.706 120.300 -0.038 0.000 2.402 171 Y HA 0.041 4.591 4.550 0.000 0.000 0.333 171 Y C 0.809 176.593 175.900 -0.194 0.000 1.076 171 Y CA -0.038 57.902 58.100 -0.267 0.000 1.299 171 Y CB 0.990 39.203 38.460 -0.411 0.000 1.197 171 Y HN 0.859 nan 8.280 nan 0.000 0.517 172 E N 2.433 122.377 120.200 -0.426 0.000 3.203 172 E HA 0.038 4.388 4.350 0.001 0.000 0.200 172 E C -1.077 175.262 176.600 -0.435 0.000 1.089 172 E CA 0.280 56.465 56.400 -0.359 0.000 1.430 172 E CB 0.539 30.143 29.700 -0.160 0.000 1.328 172 E HN 0.699 nan 8.360 nan 0.000 0.580 173 N N -0.244 118.240 118.700 -0.361 0.000 2.722 173 N HA 0.255 4.996 4.740 0.001 0.000 0.242 173 N C 0.599 176.016 175.510 -0.156 0.000 1.398 173 N CA 0.223 53.121 53.050 -0.253 0.000 0.755 173 N CB 0.775 39.176 38.487 -0.142 0.000 1.268 173 N HN 0.371 nan 8.380 nan 0.000 0.522 174 G N 0.790 109.496 108.800 -0.156 0.000 2.353 174 G HA2 -0.361 3.599 3.960 0.001 0.000 0.258 174 G HA3 -0.361 3.599 3.960 0.001 0.000 0.258 174 G C 0.045 175.068 174.900 0.205 0.000 1.013 174 G CA 1.070 46.219 45.100 0.081 0.000 0.622 174 G HN 0.746 nan 8.290 nan 0.000 0.535 175 K N -0.179 120.302 120.400 0.135 0.000 2.324 175 K HA 0.648 4.968 4.320 0.001 0.000 0.253 175 K C -0.800 175.918 176.600 0.196 0.000 0.932 175 K CA -1.047 55.329 56.287 0.148 0.000 0.799 175 K CB 0.712 33.236 32.500 0.041 0.000 1.154 175 K HN 0.109 nan 8.250 nan 0.000 0.425 176 Y N 2.355 122.789 120.300 0.224 0.000 2.637 176 Y HA 0.029 4.579 4.550 0.000 0.000 0.350 176 Y C 0.330 176.314 175.900 0.140 0.000 1.069 176 Y CA 0.023 58.252 58.100 0.215 0.000 1.397 176 Y CB 0.333 38.841 38.460 0.080 0.000 1.163 176 Y HN 0.548 nan 8.280 nan 0.000 0.527 177 D N 4.531 125.097 120.400 0.276 0.000 2.389 177 D HA -0.057 4.583 4.640 0.001 0.000 0.263 177 D C 1.103 177.573 176.300 0.284 0.000 1.255 177 D CA 0.212 54.341 54.000 0.214 0.000 0.914 177 D CB 0.493 41.394 40.800 0.168 0.000 1.116 177 D HN 0.631 nan 8.370 nan 0.000 0.502 178 I N 1.701 122.384 120.570 0.189 0.000 2.439 178 I HA -0.102 4.069 4.170 0.001 0.000 0.251 178 I C 1.702 178.008 176.117 0.316 0.000 1.139 178 I CA 0.426 61.835 61.300 0.182 0.000 1.438 178 I CB -0.128 37.883 38.000 0.018 0.000 1.085 178 I HN 0.064 nan 8.210 nan 0.000 0.427 179 K N 0.895 121.429 120.400 0.224 0.000 2.116 179 K HA -0.008 4.312 4.320 0.001 0.000 0.203 179 K C 0.418 177.150 176.600 0.219 0.000 1.052 179 K CA 0.667 57.072 56.287 0.197 0.000 0.952 179 K CB -0.510 32.070 32.500 0.134 0.000 0.729 179 K HN 0.307 nan 8.250 nan 0.000 0.446 180 D N 2.250 122.799 120.400 0.248 0.000 2.416 180 D HA 0.046 4.686 4.640 0.001 0.000 0.240 180 D C -0.575 175.947 176.300 0.370 0.000 1.250 180 D CA -0.008 54.162 54.000 0.284 0.000 0.967 180 D CB 0.087 41.047 40.800 0.266 0.000 1.059 180 D HN -0.219 nan 8.370 nan 0.000 0.512 181 V N 1.058 121.100 119.914 0.214 0.000 2.837 181 V HA 0.826 4.946 4.120 0.001 0.000 0.310 181 V C 1.149 177.115 176.094 -0.213 0.000 1.059 181 V CA -0.956 61.343 62.300 -0.001 0.000 1.004 181 V CB 1.906 33.668 31.823 -0.101 0.000 1.045 181 V HN 0.440 nan 8.190 nan 0.000 0.465 182 G N 0.486 108.863 108.800 -0.705 0.000 4.904 182 G HA2 0.429 4.389 3.960 0.001 0.000 0.265 182 G HA3 0.429 4.389 3.960 0.001 0.000 0.265 182 G C 0.307 174.896 174.900 -0.517 0.000 1.227 182 G CA 0.432 44.836 45.100 -1.160 0.000 0.926 182 G HN 1.055 nan 8.290 nan 0.000 0.581 183 V N -3.673 116.116 119.914 -0.208 0.000 2.992 183 V HA 0.124 4.244 4.120 0.001 0.000 0.250 183 V C 1.669 177.727 176.094 -0.060 0.000 1.090 183 V CA 1.526 63.805 62.300 -0.036 0.000 1.101 183 V CB 0.348 32.180 31.823 0.015 0.000 0.743 183 V HN 0.170 nan 8.190 nan 0.000 0.468 184 D N 2.069 122.422 120.400 -0.079 0.000 2.110 184 D HA -0.049 4.591 4.640 0.001 0.000 0.202 184 D C 0.923 177.198 176.300 -0.042 0.000 0.975 184 D CA 1.149 55.121 54.000 -0.047 0.000 0.839 184 D CB -0.574 40.208 40.800 -0.030 0.000 0.996 184 D HN 0.822 nan 8.370 nan 0.000 0.464 185 N N 0.023 118.692 118.700 -0.052 0.000 2.121 185 N HA -0.113 4.627 4.740 0.001 0.000 0.260 185 N C 0.798 176.297 175.510 -0.017 0.000 1.229 185 N CA 0.920 53.958 53.050 -0.019 0.000 0.830 185 N CB 0.466 38.955 38.487 0.004 0.000 1.073 185 N HN 0.037 nan 8.380 nan 0.000 0.465 186 A N 2.423 125.242 122.820 -0.003 0.000 1.948 186 A HA -0.139 4.182 4.320 0.001 0.000 0.220 186 A C 2.230 179.809 177.584 -0.008 0.000 1.177 186 A CA 2.050 54.084 52.037 -0.004 0.000 0.636 186 A CB -1.649 17.351 19.000 -0.001 0.000 0.815 186 A HN 0.917 nan 8.150 nan 0.000 0.449 187 G N -0.571 108.224 108.800 -0.008 0.000 2.476 187 G HA2 -0.074 3.886 3.960 0.001 0.000 0.218 187 G HA3 -0.074 3.886 3.960 0.001 0.000 0.218 187 G C 1.777 176.655 174.900 -0.038 0.000 1.164 187 G CA 1.705 46.797 45.100 -0.014 0.000 0.768 187 G HN 0.888 nan 8.290 nan 0.000 0.560 188 A N 0.609 123.385 122.820 -0.074 0.000 1.898 188 A HA 0.033 4.354 4.320 0.001 0.000 0.216 188 A C 2.282 179.812 177.584 -0.089 0.000 1.181 188 A CA 2.171 54.128 52.037 -0.134 0.000 0.620 188 A CB -0.411 18.508 19.000 -0.136 0.000 0.819 188 A HN 0.339 nan 8.150 nan 0.000 0.442 189 K N -0.046 120.327 120.400 -0.045 0.000 2.015 189 K HA -0.189 4.132 4.320 0.001 0.000 0.216 189 K C 2.245 178.844 176.600 -0.001 0.000 1.052 189 K CA 1.780 58.054 56.287 -0.022 0.000 0.937 189 K CB -0.552 31.944 32.500 -0.007 0.000 0.719 189 K HN 0.442 nan 8.250 nan 0.000 0.446 190 A N 0.553 123.394 122.820 0.035 0.000 1.903 190 A HA -0.217 4.104 4.320 0.001 0.000 0.219 190 A C 2.417 180.069 177.584 0.112 0.000 1.191 190 A CA 2.414 54.527 52.037 0.126 0.000 0.638 190 A CB -1.654 17.444 19.000 0.164 0.000 0.823 190 A HN 0.501 nan 8.150 nan 0.000 0.451 191 G N -0.561 108.239 108.800 0.001 0.000 2.491 191 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 191 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 191 G C 1.551 176.307 174.900 -0.240 0.000 1.180 191 G CA 1.388 46.357 45.100 -0.218 0.000 0.774 191 G HN 0.540 nan 8.290 nan 0.000 0.562 192 L N 0.408 121.545 121.223 -0.144 0.000 2.095 192 L HA 0.088 4.428 4.340 0.001 0.000 0.204 192 L C 3.039 179.869 176.870 -0.067 0.000 1.080 192 L CA 2.215 56.990 54.840 -0.107 0.000 0.759 192 L CB -0.713 41.305 42.059 -0.068 0.000 0.914 192 L HN 0.200 nan 8.230 nan 0.000 0.439 193 T N -0.280 114.262 114.554 -0.020 0.000 2.685 193 T HA -0.284 4.067 4.350 0.001 0.000 0.268 193 T C 1.619 176.350 174.700 0.052 0.000 1.034 193 T CA 2.139 64.253 62.100 0.024 0.000 1.149 193 T CB -0.568 68.338 68.868 0.063 0.000 0.860 193 T HN 0.343 nan 8.240 nan 0.000 0.449 194 F N 1.377 121.235 119.950 -0.154 0.000 2.146 194 F HA 0.042 4.569 4.527 0.000 0.000 0.298 194 F C 1.958 177.646 175.800 -0.186 0.000 1.096 194 F CA 0.487 58.362 58.000 -0.208 0.000 1.275 194 F CB -0.673 38.019 39.000 -0.514 0.000 1.008 194 F HN 0.048 nan 8.300 nan 0.000 0.480 195 L N -0.193 120.868 121.223 -0.271 0.000 2.083 195 L HA -0.131 4.209 4.340 0.001 0.000 0.209 195 L C 2.139 178.890 176.870 -0.198 0.000 1.083 195 L CA 1.615 56.292 54.840 -0.271 0.000 0.752 195 L CB -0.984 40.982 42.059 -0.154 0.000 0.899 195 L HN 0.044 nan 8.230 nan 0.000 0.433 196 V N -0.550 119.285 119.914 -0.131 0.000 2.379 196 V HA -0.228 3.892 4.120 0.001 0.000 0.245 196 V C 2.312 178.351 176.094 -0.092 0.000 1.044 196 V CA 1.744 63.991 62.300 -0.088 0.000 1.036 196 V CB -0.797 30.996 31.823 -0.050 0.000 0.664 196 V HN 0.391 nan 8.190 nan 0.000 0.453 197 D N 0.247 120.588 120.400 -0.099 0.000 2.149 197 D HA -0.147 4.493 4.640 0.001 0.000 0.198 197 D C 2.093 178.334 176.300 -0.099 0.000 0.990 197 D CA 1.314 55.271 54.000 -0.072 0.000 0.839 197 D CB -0.159 40.631 40.800 -0.017 0.000 0.948 197 D HN 0.352 nan 8.370 nan 0.000 0.460 198 L N 0.178 121.260 121.223 -0.236 0.000 2.093 198 L HA -0.076 4.264 4.340 0.001 0.000 0.208 198 L C 2.540 179.377 176.870 -0.055 0.000 1.085 198 L CA 0.584 55.327 54.840 -0.163 0.000 0.755 198 L CB -0.104 41.745 42.059 -0.351 0.000 0.904 198 L HN 0.012 nan 8.230 nan 0.000 0.435 199 I N 0.025 120.535 120.570 -0.099 0.000 2.761 199 I HA -0.233 3.937 4.170 0.001 0.000 0.261 199 I C 2.466 178.541 176.117 -0.069 0.000 1.198 199 I CA 0.925 62.175 61.300 -0.084 0.000 1.482 199 I CB 0.097 38.045 38.000 -0.086 0.000 1.100 199 I HN 0.288 nan 8.210 nan 0.000 0.445 200 K N -0.683 119.681 120.400 -0.060 0.000 2.308 200 K HA 0.039 4.360 4.320 0.001 0.000 0.197 200 K C 1.040 177.600 176.600 -0.066 0.000 1.049 200 K CA 0.705 56.959 56.287 -0.054 0.000 0.991 200 K CB -0.337 32.140 32.500 -0.038 0.000 0.836 200 K HN 0.216 nan 8.250 nan 0.000 0.500 201 N N 1.527 120.192 118.700 -0.058 0.000 2.485 201 N HA 0.043 4.783 4.740 0.001 0.000 0.199 201 N C -0.526 174.777 175.510 -0.344 0.000 1.236 201 N CA -0.151 52.828 53.050 -0.118 0.000 0.852 201 N CB 0.201 38.711 38.487 0.039 0.000 1.018 201 N HN 0.124 nan 8.380 nan 0.000 0.457 202 K N -0.525 119.745 120.400 -0.218 0.000 3.193 202 K HA -0.258 4.063 4.320 0.001 0.000 0.294 202 K C -0.097 176.348 176.600 -0.259 0.000 1.185 202 K CA 0.956 57.114 56.287 -0.215 0.000 0.866 202 K CB -1.732 30.656 32.500 -0.186 0.000 1.227 202 K HN 0.633 nan 8.250 nan 0.000 0.467 203 H N -1.461 117.568 119.070 -0.068 0.000 2.470 203 H HA 0.094 4.651 4.556 0.000 0.000 0.289 203 H C 1.113 176.386 175.328 -0.092 0.000 1.033 203 H CA 1.051 57.058 56.048 -0.069 0.000 1.331 203 H CB 0.126 29.845 29.762 -0.072 0.000 1.414 203 H HN 0.092 nan 8.280 nan 0.000 0.545 204 M N -0.125 119.465 119.600 -0.017 0.000 2.811 204 M HA 0.265 4.746 4.480 0.001 0.000 0.303 204 M C -0.932 175.315 176.300 -0.089 0.000 1.227 204 M CA -0.445 54.803 55.300 -0.087 0.000 0.874 204 M CB 1.578 34.097 32.600 -0.135 0.000 1.681 204 M HN -0.060 nan 8.290 nan 0.000 0.500 205 N N 0.663 119.302 118.700 -0.103 0.000 2.723 205 N HA 0.525 5.265 4.740 0.001 0.000 0.290 205 N C 0.230 175.697 175.510 -0.072 0.000 1.882 205 N CA 0.386 53.389 53.050 -0.078 0.000 0.851 205 N CB 0.668 39.115 38.487 -0.066 0.000 1.234 205 N HN 0.821 nan 8.380 nan 0.000 0.491 206 A N 1.472 124.251 122.820 -0.068 0.000 1.386 206 A HA -0.367 3.953 4.320 0.001 0.000 0.382 206 A C 1.135 178.696 177.584 -0.038 0.000 5.504 206 A CA 2.520 54.527 52.037 -0.049 0.000 1.054 206 A CB -1.235 17.742 19.000 -0.039 0.000 1.038 206 A HN 0.679 nan 8.150 nan 0.000 0.602 207 D N -0.360 120.021 120.400 -0.032 0.000 2.881 207 D HA 0.206 4.846 4.640 0.001 0.000 0.240 207 D C -0.433 175.853 176.300 -0.024 0.000 1.249 207 D CA 0.616 54.605 54.000 -0.019 0.000 0.839 207 D CB -0.726 40.068 40.800 -0.010 0.000 1.042 207 D HN 0.373 nan 8.370 nan 0.000 0.475 208 T N 2.349 116.876 114.554 -0.045 0.000 2.727 208 T HA 0.134 4.484 4.350 0.001 0.000 0.295 208 T C 0.250 174.924 174.700 -0.043 0.000 0.915 208 T CA -0.415 61.649 62.100 -0.059 0.000 1.066 208 T CB 1.173 69.969 68.868 -0.119 0.000 0.891 208 T HN 0.383 nan 8.240 nan 0.000 0.516 209 D N 1.960 122.352 120.400 -0.014 0.000 2.588 209 D HA 0.122 4.762 4.640 0.001 0.000 0.268 209 D C 1.161 177.469 176.300 0.012 0.000 1.176 209 D CA -0.938 53.070 54.000 0.013 0.000 1.080 209 D CB 0.429 41.261 40.800 0.053 0.000 1.186 209 D HN 0.352 nan 8.370 nan 0.000 0.619 210 Y N 0.649 120.908 120.300 -0.069 0.000 2.049 210 Y HA -0.279 4.272 4.550 0.001 0.000 0.277 210 Y C 2.731 178.641 175.900 0.017 0.000 1.143 210 Y CA 2.777 60.846 58.100 -0.050 0.000 1.115 210 Y CB -0.299 38.170 38.460 0.014 0.000 0.975 210 Y HN 0.354 nan 8.280 nan 0.000 0.487 211 S N 0.784 116.677 115.700 0.322 0.000 2.365 211 S HA -0.294 4.176 4.470 0.001 0.000 0.221 211 S C 1.941 176.617 174.600 0.126 0.000 1.037 211 S CA 2.024 60.353 58.200 0.215 0.000 1.060 211 S CB -0.899 62.380 63.200 0.131 0.000 0.974 211 S HN 0.483 nan 8.310 nan 0.000 0.427 212 I N 1.898 122.515 120.570 0.078 0.000 2.315 212 I HA -0.296 3.874 4.170 0.001 0.000 0.251 212 I C 2.565 178.698 176.117 0.026 0.000 1.125 212 I CA 1.165 62.489 61.300 0.040 0.000 1.392 212 I CB -0.524 37.487 38.000 0.018 0.000 1.065 212 I HN 0.307 nan 8.210 nan 0.000 0.424 213 A N 0.851 123.673 122.820 0.003 0.000 1.826 213 A HA -0.193 4.128 4.320 0.001 0.000 0.214 213 A C 2.367 179.969 177.584 0.031 0.000 1.212 213 A CA 1.593 53.611 52.037 -0.032 0.000 0.605 213 A CB -0.696 18.223 19.000 -0.136 0.000 0.861 213 A HN 0.473 nan 8.150 nan 0.000 0.447 214 E N 0.958 121.168 120.200 0.017 0.000 2.106 214 E HA -0.073 4.278 4.350 0.001 0.000 0.192 214 E C 1.949 178.648 176.600 0.164 0.000 0.984 214 E CA 1.528 58.005 56.400 0.129 0.000 0.806 214 E CB -0.592 29.172 29.700 0.108 0.000 0.750 214 E HN 0.400 nan 8.360 nan 0.000 0.458 215 A N 1.602 124.495 122.820 0.122 0.000 1.930 215 A HA 0.101 4.422 4.320 0.001 0.000 0.217 215 A C 2.462 180.081 177.584 0.058 0.000 1.175 215 A CA 1.908 53.994 52.037 0.082 0.000 0.627 215 A CB -0.677 18.369 19.000 0.077 0.000 0.815 215 A HN 0.418 nan 8.150 nan 0.000 0.443 216 A N -1.786 121.080 122.820 0.076 0.000 2.121 216 A HA 0.111 4.431 4.320 0.001 0.000 0.218 216 A C 1.846 179.505 177.584 0.124 0.000 1.154 216 A CA 1.408 53.489 52.037 0.073 0.000 0.679 216 A CB -0.509 18.528 19.000 0.061 0.000 0.795 216 A HN 0.716 nan 8.150 nan 0.000 0.458 217 F N 0.330 120.281 119.950 0.002 0.000 2.437 217 F HA 0.140 4.667 4.527 0.001 0.000 0.288 217 F C 1.780 177.578 175.800 -0.003 0.000 1.085 217 F CA 0.981 58.983 58.000 0.003 0.000 1.430 217 F CB -0.250 38.754 39.000 0.007 0.000 1.120 217 F HN 0.183 nan 8.300 nan 0.000 0.556 218 N N 0.651 119.215 118.700 -0.226 0.000 2.381 218 N HA -0.162 4.578 4.740 0.001 0.000 0.182 218 N C 1.740 177.117 175.510 -0.222 0.000 1.025 218 N CA 0.674 53.539 53.050 -0.309 0.000 0.888 218 N CB -0.091 38.338 38.487 -0.096 0.000 0.965 218 N HN 0.353 nan 8.380 nan 0.000 0.438 219 K N 0.365 120.688 120.400 -0.129 0.000 2.243 219 K HA -0.024 4.297 4.320 0.001 0.000 0.201 219 K C 0.561 177.097 176.600 -0.107 0.000 1.051 219 K CA 0.745 56.980 56.287 -0.088 0.000 0.970 219 K CB 0.289 32.768 32.500 -0.035 0.000 0.755 219 K HN 0.191 nan 8.250 nan 0.000 0.465 220 G N 1.861 110.580 108.800 -0.136 0.000 2.226 220 G HA2 -0.169 3.791 3.960 0.001 0.000 0.176 220 G HA3 -0.169 3.791 3.960 0.001 0.000 0.176 220 G C -0.244 174.651 174.900 -0.009 0.000 1.042 220 G CA 0.237 45.271 45.100 -0.110 0.000 0.732 220 G HN 0.547 nan 8.290 nan 0.000 0.494 221 E N -0.457 119.761 120.200 0.030 0.000 2.624 221 E HA 0.401 4.751 4.350 0.001 0.000 0.210 221 E C 0.445 177.092 176.600 0.079 0.000 0.997 221 E CA 0.231 56.659 56.400 0.046 0.000 0.999 221 E CB 1.254 30.970 29.700 0.027 0.000 1.040 221 E HN 0.362 nan 8.360 nan 0.000 0.469 222 T N -1.076 113.563 114.554 0.141 0.000 2.982 222 T HA 0.474 4.824 4.350 0.001 0.000 0.321 222 T C 0.401 175.234 174.700 0.221 0.000 1.229 222 T CA 0.033 62.221 62.100 0.146 0.000 1.044 222 T CB 1.598 70.534 68.868 0.114 0.000 1.184 222 T HN 0.018 nan 8.240 nan 0.000 0.477 223 A N 4.360 127.266 122.820 0.143 0.000 1.933 223 A HA 0.290 4.610 4.320 0.001 0.000 0.218 223 A C 0.894 178.554 177.584 0.128 0.000 1.175 223 A CA 1.185 53.314 52.037 0.153 0.000 0.628 223 A CB -0.459 18.600 19.000 0.098 0.000 0.814 223 A HN 0.785 nan 8.150 nan 0.000 0.444 224 M N -2.604 117.000 119.600 0.006 0.000 2.520 224 M HA 0.472 4.952 4.480 0.001 0.000 0.283 224 M C -0.546 175.612 176.300 -0.236 0.000 1.237 224 M CA -0.295 54.899 55.300 -0.177 0.000 0.885 224 M CB 2.332 34.885 32.600 -0.078 0.000 1.727 224 M HN 0.028 nan 8.290 nan 0.000 0.468 225 T N 0.853 115.162 114.554 -0.408 0.000 2.864 225 T HA 0.815 5.165 4.350 0.001 0.000 0.289 225 T C -1.741 172.932 174.700 -0.045 0.000 1.082 225 T CA -0.667 61.333 62.100 -0.167 0.000 1.009 225 T CB 1.284 70.026 68.868 -0.209 0.000 1.234 225 T HN 0.516 nan 8.240 nan 0.000 0.526 226 I N 4.204 124.849 120.570 0.125 0.000 2.420 226 I HA 0.532 4.702 4.170 0.001 0.000 0.282 226 I C 0.194 176.431 176.117 0.201 0.000 1.019 226 I CA -0.775 60.592 61.300 0.112 0.000 1.130 226 I CB 0.460 38.471 38.000 0.018 0.000 1.262 226 I HN 0.609 nan 8.210 nan 0.000 0.454 227 N N 2.746 121.489 118.700 0.071 0.000 3.316 227 N HA 0.693 5.433 4.740 0.001 0.000 0.300 227 N C -0.546 174.771 175.510 -0.321 0.000 1.567 227 N CA -0.254 52.803 53.050 0.011 0.000 0.821 227 N CB 2.977 41.432 38.487 -0.053 0.000 1.748 227 N HN 0.641 nan 8.380 nan 0.000 0.603 228 G N -0.229 107.928 108.800 -1.071 0.000 3.175 228 G HA2 0.468 4.429 3.960 0.001 0.000 0.255 228 G HA3 0.468 4.429 3.960 0.001 0.000 0.255 228 G C -2.139 171.871 174.900 -1.482 0.000 1.352 228 G CA -0.792 43.447 45.100 -1.434 0.000 1.037 228 G HN 0.310 nan 8.290 nan 0.000 0.556 229 P HA -0.051 nan 4.420 nan 0.000 0.223 229 P C 1.199 177.923 177.300 -0.960 0.000 1.144 229 P CA 1.221 63.369 63.100 -1.587 0.000 0.783 229 P CB 0.000 31.142 31.700 -0.930 0.000 0.771 230 W N -0.354 120.728 121.300 -0.364 0.000 2.388 230 W HA 0.090 4.751 4.660 0.000 0.000 0.294 230 W C 2.060 178.563 176.519 -0.026 0.000 1.212 230 W CA 0.801 58.062 57.345 -0.141 0.000 1.271 230 W CB -1.763 27.671 29.460 -0.043 0.000 1.126 230 W HN -0.182 nan 8.180 nan 0.000 0.535 231 A N 0.559 123.211 122.820 -0.282 0.000 2.066 231 A HA -0.057 4.264 4.320 0.001 0.000 0.218 231 A C 1.638 179.298 177.584 0.127 0.000 1.157 231 A CA 1.143 53.188 52.037 0.012 0.000 0.670 231 A CB -1.226 17.759 19.000 -0.025 0.000 0.804 231 A HN 0.420 nan 8.150 nan 0.000 0.453 232 W N 0.474 121.747 121.300 -0.045 0.000 2.290 232 W HA -0.286 4.374 4.660 0.000 0.000 0.328 232 W C 2.822 179.323 176.519 -0.029 0.000 1.272 232 W CA 1.070 58.388 57.345 -0.045 0.000 1.262 232 W CB -1.663 27.838 29.460 0.067 0.000 1.151 232 W HN 0.454 nan 8.180 nan 0.000 0.473 233 S N 0.653 116.523 115.700 0.283 0.000 2.490 233 S HA -0.364 4.106 4.470 0.001 0.000 0.291 233 S C 1.671 176.338 174.600 0.111 0.000 1.182 233 S CA 2.543 60.851 58.200 0.180 0.000 1.215 233 S CB -0.821 62.474 63.200 0.157 0.000 1.176 233 S HN 0.440 nan 8.310 nan 0.000 0.440 234 N N 0.588 119.341 118.700 0.090 0.000 2.305 234 N HA 0.104 4.844 4.740 0.001 0.000 0.179 234 N C 2.012 177.508 175.510 -0.023 0.000 1.019 234 N CA 1.357 54.435 53.050 0.046 0.000 0.869 234 N CB -0.342 38.188 38.487 0.071 0.000 1.000 234 N HN 0.485 nan 8.380 nan 0.000 0.431 235 I N 2.413 122.935 120.570 -0.081 0.000 2.194 235 I HA -0.297 3.873 4.170 0.001 0.000 0.246 235 I C 1.715 177.705 176.117 -0.211 0.000 1.093 235 I CA 1.297 62.447 61.300 -0.251 0.000 1.355 235 I CB -0.413 37.301 38.000 -0.477 0.000 1.046 235 I HN 0.018 nan 8.210 nan 0.000 0.413 236 D N 0.488 120.821 120.400 -0.112 0.000 2.092 236 D HA -0.175 4.465 4.640 0.001 0.000 0.193 236 D C 2.186 178.495 176.300 0.016 0.000 0.994 236 D CA 1.927 55.949 54.000 0.037 0.000 0.828 236 D CB -0.937 39.925 40.800 0.103 0.000 0.963 236 D HN 0.276 nan 8.370 nan 0.000 0.450 237 T N 0.968 115.529 114.554 0.011 0.000 2.665 237 T HA -0.155 4.196 4.350 0.001 0.000 0.268 237 T C 1.915 176.610 174.700 -0.009 0.000 1.035 237 T CA 2.105 64.212 62.100 0.012 0.000 1.151 237 T CB -0.373 68.507 68.868 0.021 0.000 0.862 237 T HN 0.286 nan 8.240 nan 0.000 0.438 238 S N 0.377 116.055 115.700 -0.036 0.000 2.727 238 S HA 0.096 4.566 4.470 0.001 0.000 0.226 238 S C 0.884 175.452 174.600 -0.052 0.000 0.963 238 S CA 0.443 58.613 58.200 -0.051 0.000 0.950 238 S CB -0.347 62.802 63.200 -0.084 0.000 0.779 238 S HN 0.470 nan 8.310 nan 0.000 0.532 239 K N -0.883 119.498 120.400 -0.031 0.000 3.529 239 K HA -0.132 4.188 4.320 0.001 0.000 0.313 239 K C -0.133 176.454 176.600 -0.022 0.000 1.316 239 K CA 0.905 57.182 56.287 -0.016 0.000 0.988 239 K CB -2.588 29.902 32.500 -0.016 0.000 1.252 239 K HN 0.392 nan 8.250 nan 0.000 0.438 240 V N 2.297 122.170 119.914 -0.070 0.000 2.644 240 V HA -0.132 3.988 4.120 0.001 0.000 0.303 240 V C 0.825 176.934 176.094 0.024 0.000 1.058 240 V CA 0.342 62.579 62.300 -0.104 0.000 1.228 240 V CB 0.164 31.808 31.823 -0.297 0.000 0.861 240 V HN 0.285 nan 8.190 nan 0.000 0.484 241 N N 5.678 124.385 118.700 0.013 0.000 2.405 241 N HA 0.218 4.958 4.740 0.001 0.000 0.260 241 N C -0.848 174.707 175.510 0.075 0.000 1.152 241 N CA -0.099 52.969 53.050 0.031 0.000 0.948 241 N CB 0.085 38.559 38.487 -0.023 0.000 1.111 241 N HN 0.617 nan 8.380 nan 0.000 0.485 242 Y N 0.851 121.082 120.300 -0.115 0.000 2.553 242 Y HA 0.822 5.373 4.550 0.001 0.000 0.347 242 Y C -0.085 175.679 175.900 -0.228 0.000 1.019 242 Y CA -1.358 56.665 58.100 -0.129 0.000 1.032 242 Y CB 0.814 39.300 38.460 0.043 0.000 1.284 242 Y HN 0.338 nan 8.280 nan 0.000 0.466 243 G N 0.884 109.373 108.800 -0.519 0.000 2.788 243 G HA2 0.667 4.627 3.960 0.001 0.000 0.293 243 G HA3 0.667 4.627 3.960 0.001 0.000 0.293 243 G C -2.010 172.825 174.900 -0.107 0.000 1.305 243 G CA -1.268 43.527 45.100 -0.508 0.000 1.005 243 G HN 0.726 nan 8.290 nan 0.000 0.496 244 V N -0.380 119.577 119.914 0.072 0.000 2.638 244 V HA 0.730 4.850 4.120 0.001 0.000 0.306 244 V C -0.079 176.147 176.094 0.220 0.000 1.052 244 V CA -0.524 61.928 62.300 0.255 0.000 0.885 244 V CB 1.654 33.588 31.823 0.185 0.000 0.999 244 V HN 0.944 nan 8.190 nan 0.000 0.424 245 T N 2.216 116.862 114.554 0.153 0.000 2.865 245 T HA 0.519 4.869 4.350 0.001 0.000 0.294 245 T C -0.707 173.953 174.700 -0.066 0.000 1.119 245 T CA -0.354 61.740 62.100 -0.010 0.000 1.007 245 T CB 1.961 70.725 68.868 -0.173 0.000 1.225 245 T HN 0.775 nan 8.240 nan 0.000 0.515 246 V N 5.378 125.245 119.914 -0.079 0.000 2.681 246 V HA 0.180 4.300 4.120 0.001 0.000 0.306 246 V C 0.547 176.563 176.094 -0.130 0.000 1.077 246 V CA 0.292 62.542 62.300 -0.084 0.000 1.224 246 V CB -0.948 30.828 31.823 -0.078 0.000 0.879 246 V HN 0.710 nan 8.190 nan 0.000 0.494 247 L N 6.139 127.302 121.223 -0.099 0.000 2.444 247 L HA 0.430 4.770 4.340 0.001 0.000 0.251 247 L C -2.172 174.597 176.870 -0.168 0.000 1.247 247 L CA -1.603 53.159 54.840 -0.131 0.000 0.825 247 L CB -0.798 41.245 42.059 -0.027 0.000 1.129 247 L HN 0.411 nan 8.230 nan 0.000 0.527 248 P HA 0.260 nan 4.420 nan 0.000 0.287 248 P C -0.783 176.551 177.300 0.057 0.000 1.270 248 P CA -0.567 62.328 63.100 -0.342 0.000 0.844 248 P CB 1.488 32.626 31.700 -0.937 0.000 1.068 249 T N -1.054 113.569 114.554 0.115 0.000 2.874 249 T HA 0.602 4.953 4.350 0.001 0.000 0.281 249 T C -0.866 174.108 174.700 0.457 0.000 0.994 249 T CA -0.375 61.871 62.100 0.243 0.000 1.015 249 T CB 0.260 69.179 68.868 0.085 0.000 1.028 249 T HN 0.188 nan 8.240 nan 0.000 0.523 250 F N 1.429 121.451 119.950 0.121 0.000 2.536 250 F HA 0.556 5.084 4.527 0.000 0.000 0.322 250 F C 0.057 175.805 175.800 -0.087 0.000 1.144 250 F CA -1.356 56.635 58.000 -0.015 0.000 0.924 250 F CB 1.229 40.127 39.000 -0.170 0.000 1.181 250 F HN 0.858 nan 8.300 nan 0.000 0.438 251 K N 4.466 124.521 120.400 -0.575 0.000 3.150 251 K HA -0.110 4.210 4.320 0.001 0.000 0.267 251 K C 0.971 177.437 176.600 -0.222 0.000 1.028 251 K CA 1.034 57.040 56.287 -0.468 0.000 0.753 251 K CB -1.376 30.766 32.500 -0.596 0.000 1.288 251 K HN 1.418 nan 8.250 nan 0.000 0.473 252 G N -1.122 107.602 108.800 -0.128 0.000 2.343 252 G HA2 -0.394 3.566 3.960 0.001 0.000 0.264 252 G HA3 -0.394 3.566 3.960 0.001 0.000 0.264 252 G C 0.002 174.871 174.900 -0.052 0.000 0.989 252 G CA 0.862 45.918 45.100 -0.073 0.000 0.627 252 G HN 0.370 nan 8.290 nan 0.000 0.549 253 Q N 1.242 121.003 119.800 -0.066 0.000 2.288 253 Q HA 0.411 4.751 4.340 0.001 0.000 0.254 253 Q C -2.310 173.701 176.000 0.018 0.000 0.932 253 Q CA -1.628 54.152 55.803 -0.038 0.000 0.902 253 Q CB 1.616 30.316 28.738 -0.062 0.000 1.203 253 Q HN 0.353 nan 8.270 nan 0.000 0.415 254 P HA 0.121 nan 4.420 nan 0.000 0.282 254 P C -0.363 176.966 177.300 0.049 0.000 1.249 254 P CA -0.383 62.738 63.100 0.035 0.000 0.806 254 P CB 0.871 32.569 31.700 -0.003 0.000 0.984 255 S N 1.562 117.328 115.700 0.111 0.000 2.558 255 S HA 0.005 4.475 4.470 0.001 0.000 0.287 255 S C 0.423 175.018 174.600 -0.008 0.000 1.321 255 S CA 0.335 58.591 58.200 0.093 0.000 1.048 255 S CB -0.300 63.035 63.200 0.226 0.000 0.844 255 S HN 0.356 nan 8.310 nan 0.000 0.512 256 K N 3.590 123.940 120.400 -0.084 0.000 2.646 256 K HA 0.326 4.646 4.320 0.001 0.000 0.210 256 K C -2.731 173.801 176.600 -0.113 0.000 1.020 256 K CA -1.941 54.286 56.287 -0.100 0.000 1.040 256 K CB 0.970 33.397 32.500 -0.121 0.000 1.253 256 K HN 0.323 nan 8.250 nan 0.000 0.532 257 P HA 0.196 nan 4.420 nan 0.000 0.282 257 P C -0.620 176.697 177.300 0.029 0.000 1.259 257 P CA -0.531 62.554 63.100 -0.025 0.000 0.826 257 P CB 0.648 32.332 31.700 -0.026 0.000 1.064 258 F N 0.296 120.312 119.950 0.110 0.000 2.504 258 F HA 0.080 4.607 4.527 0.000 0.000 0.369 258 F C 0.700 176.625 175.800 0.209 0.000 1.082 258 F CA 0.352 58.473 58.000 0.202 0.000 1.216 258 F CB 0.242 39.433 39.000 0.317 0.000 1.108 258 F HN -0.057 nan 8.300 nan 0.000 0.554 259 V N 4.174 124.358 119.914 0.451 0.000 2.432 259 V HA 0.530 4.651 4.120 0.001 0.000 0.275 259 V C 0.557 176.850 176.094 0.333 0.000 1.043 259 V CA -0.571 61.928 62.300 0.330 0.000 0.925 259 V CB 0.930 32.920 31.823 0.279 0.000 0.985 259 V HN 0.866 nan 8.190 nan 0.000 0.466 260 G N 3.487 112.422 108.800 0.226 0.000 2.388 260 G HA2 0.609 4.569 3.960 0.001 0.000 0.330 260 G HA3 0.609 4.569 3.960 0.001 0.000 0.330 260 G C -1.155 173.669 174.900 -0.125 0.000 1.142 260 G CA -0.446 44.709 45.100 0.092 0.000 0.908 260 G HN 0.552 nan 8.290 nan 0.000 0.473 261 V N 3.311 122.985 119.914 -0.401 0.000 2.380 261 V HA 0.196 4.317 4.120 0.001 0.000 0.286 261 V C -0.147 175.802 176.094 -0.243 0.000 1.015 261 V CA -0.780 61.309 62.300 -0.352 0.000 0.834 261 V CB 1.284 32.808 31.823 -0.499 0.000 1.009 261 V HN 0.764 nan 8.190 nan 0.000 0.428 262 L N 5.278 126.423 121.223 -0.129 0.000 2.597 262 L HA 0.374 4.714 4.340 0.001 0.000 0.271 262 L C 0.247 177.090 176.870 -0.045 0.000 1.157 262 L CA 1.392 56.200 54.840 -0.053 0.000 0.928 262 L CB 0.213 42.294 42.059 0.037 0.000 1.216 262 L HN 0.661 nan 8.230 nan 0.000 0.481 263 S N 3.692 119.333 115.700 -0.099 0.000 2.542 263 S HA 0.864 5.334 4.470 0.001 0.000 0.293 263 S C -0.544 173.847 174.600 -0.348 0.000 1.089 263 S CA -0.388 57.649 58.200 -0.271 0.000 0.961 263 S CB 1.790 64.698 63.200 -0.487 0.000 1.062 263 S HN 0.931 nan 8.310 nan 0.000 0.483 264 A N 1.846 124.408 122.820 -0.431 0.000 2.274 264 A HA 0.783 5.104 4.320 0.001 0.000 0.309 264 A C 0.380 177.865 177.584 -0.165 0.000 1.226 264 A CA -0.431 51.260 52.037 -0.577 0.000 0.853 264 A CB 0.244 18.688 19.000 -0.927 0.000 1.146 264 A HN 0.880 nan 8.150 nan 0.000 0.518 265 G N 0.673 109.545 108.800 0.120 0.000 2.537 265 G HA2 0.614 4.574 3.960 0.001 0.000 0.308 265 G HA3 0.614 4.574 3.960 0.001 0.000 0.308 265 G C -0.976 174.035 174.900 0.184 0.000 1.237 265 G CA -0.646 44.658 45.100 0.340 0.000 0.968 265 G HN 0.646 nan 8.290 nan 0.000 0.481 266 I N 1.276 121.952 120.570 0.176 0.000 2.382 266 I HA 0.158 4.329 4.170 0.001 0.000 0.286 266 I C -0.158 176.019 176.117 0.100 0.000 1.002 266 I CA -0.889 60.471 61.300 0.100 0.000 1.135 266 I CB 1.753 39.812 38.000 0.098 0.000 1.288 266 I HN 0.399 nan 8.210 nan 0.000 0.448 267 N N 5.010 123.756 118.700 0.076 0.000 2.301 267 N HA -0.051 4.689 4.740 0.001 0.000 0.267 267 N C 1.034 176.578 175.510 0.057 0.000 1.304 267 N CA 0.654 53.764 53.050 0.100 0.000 0.851 267 N CB 1.216 39.743 38.487 0.068 0.000 1.070 267 N HN 0.754 nan 8.380 nan 0.000 0.483 268 A N 3.852 126.707 122.820 0.059 0.000 2.070 268 A HA -0.013 4.308 4.320 0.001 0.000 0.220 268 A C 1.950 179.537 177.584 0.004 0.000 1.159 268 A CA 1.668 53.726 52.037 0.035 0.000 0.656 268 A CB -0.654 18.367 19.000 0.036 0.000 0.800 268 A HN 0.800 nan 8.150 nan 0.000 0.453 269 A N -0.520 122.288 122.820 -0.020 0.000 2.030 269 A HA 0.489 4.809 4.320 0.001 0.000 0.215 269 A C 1.583 179.146 177.584 -0.035 0.000 1.164 269 A CA 0.933 52.945 52.037 -0.041 0.000 0.697 269 A CB -1.102 17.850 19.000 -0.079 0.000 0.827 269 A HN 0.995 nan 8.150 nan 0.000 0.457 270 S N 1.306 116.990 115.700 -0.026 0.000 2.885 270 S HA 0.245 4.715 4.470 0.001 0.000 0.334 270 S C -0.733 173.857 174.600 -0.015 0.000 1.224 270 S CA -0.282 57.901 58.200 -0.028 0.000 1.080 270 S CB -0.296 62.894 63.200 -0.017 0.000 0.801 270 S HN 0.206 nan 8.310 nan 0.000 0.510 271 P HA -0.052 nan 4.420 nan 0.000 0.218 271 P C -0.162 177.142 177.300 0.007 0.000 1.149 271 P CA 0.833 63.928 63.100 -0.009 0.000 0.817 271 P CB 0.126 31.818 31.700 -0.013 0.000 0.785 272 N N -0.173 118.534 118.700 0.011 0.000 3.194 272 N HA 0.096 4.836 4.740 0.001 0.000 0.271 272 N C 0.732 176.264 175.510 0.037 0.000 1.308 272 N CA -0.180 52.889 53.050 0.032 0.000 1.042 272 N CB 0.990 39.503 38.487 0.043 0.000 1.310 272 N HN -0.024 nan 8.380 nan 0.000 0.502 273 K N 1.077 121.499 120.400 0.036 0.000 2.021 273 K HA 0.046 4.366 4.320 0.001 0.000 0.205 273 K C 1.582 178.217 176.600 0.058 0.000 1.047 273 K CA 1.075 57.386 56.287 0.040 0.000 0.943 273 K CB 0.255 32.777 32.500 0.036 0.000 0.725 273 K HN 0.182 nan 8.250 nan 0.000 0.439 274 E N 0.635 120.874 120.200 0.065 0.000 2.118 274 E HA -0.192 4.159 4.350 0.001 0.000 0.195 274 E C 2.020 178.692 176.600 0.120 0.000 0.992 274 E CA 1.108 57.556 56.400 0.080 0.000 0.804 274 E CB -0.192 29.550 29.700 0.071 0.000 0.741 274 E HN 0.320 nan 8.360 nan 0.000 0.458 275 L N 0.484 121.795 121.223 0.147 0.000 2.046 275 L HA -0.179 4.161 4.340 0.001 0.000 0.208 275 L C 2.654 179.661 176.870 0.228 0.000 1.077 275 L CA 1.139 56.134 54.840 0.258 0.000 0.747 275 L CB -0.730 41.505 42.059 0.294 0.000 0.896 275 L HN 0.052 nan 8.230 nan 0.000 0.432 276 A N 1.733 124.607 122.820 0.089 0.000 1.865 276 A HA -0.286 4.034 4.320 0.001 0.000 0.217 276 A C 2.299 179.884 177.584 0.001 0.000 1.191 276 A CA 2.497 54.520 52.037 -0.022 0.000 0.623 276 A CB -0.519 18.449 19.000 -0.053 0.000 0.826 276 A HN 0.524 nan 8.150 nan 0.000 0.444 277 K N -0.027 120.384 120.400 0.018 0.000 2.148 277 K HA -0.074 4.246 4.320 0.001 0.000 0.204 277 K C 1.521 178.147 176.600 0.043 0.000 1.050 277 K CA 1.863 58.122 56.287 -0.047 0.000 0.942 277 K CB -0.351 32.156 32.500 0.011 0.000 0.724 277 K HN 0.416 nan 8.250 nan 0.000 0.446 278 E N 0.267 120.571 120.200 0.173 0.000 2.051 278 E HA -0.102 4.248 4.350 0.001 0.000 0.192 278 E C 1.584 178.476 176.600 0.486 0.000 0.991 278 E CA 1.552 58.140 56.400 0.313 0.000 0.799 278 E CB -0.322 29.607 29.700 0.382 0.000 0.748 278 E HN 0.410 nan 8.360 nan 0.000 0.449 279 F N 0.315 120.376 119.950 0.186 0.000 2.046 279 F HA -0.284 4.243 4.527 0.001 0.000 0.297 279 F C 1.617 177.414 175.800 -0.006 0.000 1.123 279 F CA 1.099 58.996 58.000 -0.172 0.000 1.199 279 F CB -0.098 38.442 39.000 -0.767 0.000 0.972 279 F HN -0.013 nan 8.300 nan 0.000 0.474 280 L N 0.947 122.401 121.223 0.385 0.000 1.938 280 L HA -0.222 4.119 4.340 0.001 0.000 0.212 280 L C 2.606 179.522 176.870 0.076 0.000 1.085 280 L CA 2.270 57.217 54.840 0.179 0.000 0.760 280 L CB -1.334 40.569 42.059 -0.262 0.000 0.888 280 L HN 0.236 nan 8.230 nan 0.000 0.433 281 E N -0.527 119.640 120.200 -0.054 0.000 2.130 281 E HA -0.239 4.111 4.350 0.001 0.000 0.196 281 E C 1.141 177.833 176.600 0.153 0.000 0.998 281 E CA 1.612 58.071 56.400 0.098 0.000 0.806 281 E CB -0.475 29.178 29.700 -0.079 0.000 0.738 281 E HN 0.546 nan 8.360 nan 0.000 0.459 282 N N -1.099 117.641 118.700 0.066 0.000 2.250 282 N HA 0.072 4.813 4.740 0.001 0.000 0.190 282 N C 0.495 175.764 175.510 -0.402 0.000 1.116 282 N CA 0.481 53.451 53.050 -0.133 0.000 0.881 282 N CB 0.425 38.803 38.487 -0.182 0.000 1.006 282 N HN 0.292 nan 8.380 nan 0.000 0.491 283 Y N -0.776 119.531 120.300 0.012 0.000 2.731 283 Y HA 0.216 4.766 4.550 0.001 0.000 0.269 283 Y C 1.697 177.534 175.900 -0.105 0.000 1.156 283 Y CA -0.360 57.697 58.100 -0.071 0.000 1.191 283 Y CB 0.140 38.516 38.460 -0.140 0.000 1.382 283 Y HN -0.133 nan 8.280 nan 0.000 0.477 284 L N -0.119 121.158 121.223 0.091 0.000 2.071 284 L HA 0.002 4.342 4.340 0.001 0.000 0.201 284 L C 2.062 178.984 176.870 0.087 0.000 1.076 284 L CA 1.369 56.288 54.840 0.131 0.000 0.755 284 L CB -0.900 41.377 42.059 0.363 0.000 0.915 284 L HN 0.213 nan 8.230 nan 0.000 0.445 285 L N 0.673 121.956 121.223 0.101 0.000 2.081 285 L HA -0.112 4.229 4.340 0.001 0.000 0.212 285 L C 1.416 178.282 176.870 -0.008 0.000 1.080 285 L CA 1.689 56.577 54.840 0.079 0.000 0.754 285 L CB -1.780 40.384 42.059 0.175 0.000 0.893 285 L HN 0.695 nan 8.230 nan 0.000 0.433 286 T N -2.642 111.900 114.554 -0.021 0.000 2.836 286 T HA -0.132 4.219 4.350 0.001 0.000 0.343 286 T C 1.052 175.654 174.700 -0.165 0.000 1.081 286 T CA 0.275 62.334 62.100 -0.069 0.000 1.126 286 T CB 0.128 68.959 68.868 -0.062 0.000 1.060 286 T HN 0.332 nan 8.240 nan 0.000 0.536 287 D N 1.780 122.085 120.400 -0.159 0.000 2.084 287 D HA -0.072 4.568 4.640 0.001 0.000 0.194 287 D C 2.077 178.149 176.300 -0.379 0.000 0.990 287 D CA 1.675 55.488 54.000 -0.311 0.000 0.826 287 D CB -0.388 40.434 40.800 0.037 0.000 0.971 287 D HN 0.824 nan 8.370 nan 0.000 0.453 288 E N 0.688 120.805 120.200 -0.138 0.000 2.150 288 E HA -0.024 4.327 4.350 0.001 0.000 0.193 288 E C 2.179 178.728 176.600 -0.085 0.000 0.985 288 E CA 1.096 57.454 56.400 -0.070 0.000 0.814 288 E CB -0.825 28.867 29.700 -0.014 0.000 0.752 288 E HN 0.318 nan 8.360 nan 0.000 0.466 289 G N 1.255 109.999 108.800 -0.094 0.000 2.453 289 G HA2 -0.250 3.711 3.960 0.001 0.000 0.215 289 G HA3 -0.250 3.711 3.960 0.001 0.000 0.215 289 G C 1.570 176.422 174.900 -0.079 0.000 1.201 289 G CA 0.845 45.913 45.100 -0.054 0.000 0.784 289 G HN 0.181 nan 8.290 nan 0.000 0.545 290 L N 0.107 121.212 121.223 -0.197 0.000 2.042 290 L HA -0.102 4.238 4.340 0.001 0.000 0.210 290 L C 2.814 179.588 176.870 -0.160 0.000 1.076 290 L CA 1.600 56.307 54.840 -0.221 0.000 0.749 290 L CB -0.404 41.377 42.059 -0.462 0.000 0.893 290 L HN 0.360 nan 8.230 nan 0.000 0.432 291 E N 0.014 120.054 120.200 -0.267 0.000 2.070 291 E HA -0.299 4.051 4.350 0.001 0.000 0.197 291 E C 2.221 178.858 176.600 0.062 0.000 1.004 291 E CA 1.374 57.810 56.400 0.059 0.000 0.805 291 E CB -0.060 29.703 29.700 0.105 0.000 0.744 291 E HN 0.494 nan 8.360 nan 0.000 0.451 292 A N 0.402 123.230 122.820 0.013 0.000 1.883 292 A HA -0.190 4.131 4.320 0.001 0.000 0.217 292 A C 2.411 180.013 177.584 0.029 0.000 1.186 292 A CA 1.787 53.837 52.037 0.021 0.000 0.624 292 A CB -0.817 18.188 19.000 0.008 0.000 0.822 292 A HN 0.220 nan 8.150 nan 0.000 0.444 293 V N 0.491 120.426 119.914 0.035 0.000 2.233 293 V HA -0.310 3.810 4.120 0.001 0.000 0.247 293 V C 2.354 178.490 176.094 0.071 0.000 1.050 293 V CA 2.433 64.761 62.300 0.047 0.000 1.010 293 V CB -1.286 30.579 31.823 0.069 0.000 0.637 293 V HN 0.692 nan 8.190 nan 0.000 0.444 294 N N 0.132 118.896 118.700 0.106 0.000 2.137 294 N HA -0.199 4.541 4.740 0.001 0.000 0.190 294 N C 1.622 177.200 175.510 0.113 0.000 1.017 294 N CA 1.273 54.407 53.050 0.139 0.000 0.859 294 N CB -0.243 38.371 38.487 0.210 0.000 1.002 294 N HN 0.450 nan 8.380 nan 0.000 0.428 295 K N -0.714 119.740 120.400 0.091 0.000 2.574 295 K HA -0.080 4.241 4.320 0.001 0.000 0.193 295 K C 0.386 177.012 176.600 0.044 0.000 1.035 295 K CA 0.584 56.913 56.287 0.069 0.000 0.982 295 K CB 0.167 32.701 32.500 0.057 0.000 0.795 295 K HN 0.320 nan 8.250 nan 0.000 0.491 296 D N -0.087 120.337 120.400 0.041 0.000 3.194 296 D HA 0.057 4.698 4.640 0.001 0.000 0.290 296 D C -0.504 175.825 176.300 0.048 0.000 1.280 296 D CA 0.635 54.647 54.000 0.019 0.000 1.058 296 D CB 0.585 41.371 40.800 -0.023 0.000 1.241 296 D HN -0.241 nan 8.370 nan 0.000 0.421 297 K N 0.917 121.358 120.400 0.068 0.000 2.376 297 K HA 0.462 4.783 4.320 0.001 0.000 0.257 297 K C -2.600 174.065 176.600 0.109 0.000 0.939 297 K CA -2.610 53.731 56.287 0.091 0.000 0.809 297 K CB 2.175 34.731 32.500 0.094 0.000 1.121 297 K HN 0.004 nan 8.250 nan 0.000 0.425 298 P HA -0.053 nan 4.420 nan 0.000 0.262 298 P C 0.078 177.462 177.300 0.141 0.000 1.182 298 P CA 0.351 63.544 63.100 0.154 0.000 0.761 298 P CB 0.571 32.387 31.700 0.192 0.000 0.795 299 L N 1.729 123.044 121.223 0.154 0.000 2.558 299 L HA 0.126 4.466 4.340 0.001 0.000 0.225 299 L C 1.733 178.680 176.870 0.127 0.000 1.128 299 L CA 0.837 55.761 54.840 0.141 0.000 0.868 299 L CB -0.684 41.473 42.059 0.164 0.000 1.006 299 L HN 0.704 nan 8.230 nan 0.000 0.454 300 G N 0.487 109.374 108.800 0.145 0.000 2.523 300 G HA2 -0.308 3.653 3.960 0.001 0.000 0.271 300 G HA3 -0.308 3.653 3.960 0.001 0.000 0.271 300 G C 0.171 175.174 174.900 0.172 0.000 1.146 300 G CA -0.083 45.102 45.100 0.142 0.000 0.961 300 G HN 0.482 nan 8.290 nan 0.000 0.549 304 L N 1.549 122.865 121.223 0.155 0.000 2.315 304 L HA 0.454 4.794 4.340 0.001 0.000 0.283 304 L C 1.406 178.273 176.870 -0.006 0.000 1.089 304 L CA 0.600 55.465 54.840 0.041 0.000 0.833 304 L CB 0.583 42.694 42.059 0.086 0.000 1.170 304 L HN 0.331 nan 8.230 nan 0.000 0.442 305 K N 2.182 122.384 120.400 -0.331 0.000 2.362 305 K HA -0.184 4.136 4.320 0.001 0.000 0.202 305 K C 1.222 177.686 176.600 -0.227 0.000 1.045 305 K CA 1.742 57.621 56.287 -0.679 0.000 0.936 305 K CB 0.153 31.981 32.500 -1.119 0.000 0.747 305 K HN 0.878 nan 8.250 nan 0.000 0.467 306 S N -0.669 114.973 115.700 -0.095 0.000 2.527 306 S HA -0.115 4.355 4.470 0.001 0.000 0.225 306 S C 1.969 176.603 174.600 0.058 0.000 1.046 306 S CA -0.045 58.147 58.200 -0.014 0.000 0.929 306 S CB -0.759 62.429 63.200 -0.019 0.000 0.851 306 S HN 0.472 nan 8.310 nan 0.000 0.565 307 Y N 2.788 123.082 120.300 -0.010 0.000 2.365 307 Y HA -0.102 4.448 4.550 0.001 0.000 0.287 307 Y C 2.202 178.134 175.900 0.053 0.000 1.162 307 Y CA 1.943 60.056 58.100 0.021 0.000 1.260 307 Y CB -0.544 37.929 38.460 0.023 0.000 0.976 307 Y HN 0.453 nan 8.280 nan 0.000 0.548 308 E N 0.917 121.105 120.200 -0.020 0.000 2.108 308 E HA -0.294 4.057 4.350 0.001 0.000 0.203 308 E C 1.820 178.348 176.600 -0.121 0.000 1.022 308 E CA 2.241 58.622 56.400 -0.031 0.000 0.823 308 E CB -0.270 29.544 29.700 0.190 0.000 0.744 308 E HN 0.637 nan 8.360 nan 0.000 0.456 309 E N 0.264 120.420 120.200 -0.074 0.000 2.085 309 E HA -0.209 4.142 4.350 0.001 0.000 0.194 309 E C 2.038 178.576 176.600 -0.103 0.000 0.994 309 E CA 1.486 57.852 56.400 -0.057 0.000 0.801 309 E CB -0.226 29.462 29.700 -0.021 0.000 0.743 309 E HN 0.446 nan 8.360 nan 0.000 0.453 310 E N 0.076 120.171 120.200 -0.175 0.000 2.085 310 E HA -0.215 4.136 4.350 0.001 0.000 0.194 310 E C 1.922 178.426 176.600 -0.160 0.000 0.994 310 E CA 1.003 57.307 56.400 -0.160 0.000 0.801 310 E CB -0.051 29.543 29.700 -0.177 0.000 0.743 310 E HN 0.214 nan 8.360 nan 0.000 0.453 311 L N 0.101 121.174 121.223 -0.250 0.000 2.005 311 L HA -0.122 4.218 4.340 0.001 0.000 0.207 311 L C 2.609 179.443 176.870 -0.060 0.000 1.072 311 L CA 0.991 55.751 54.840 -0.132 0.000 0.744 311 L CB -0.472 41.506 42.059 -0.134 0.000 0.895 311 L HN 0.188 nan 8.230 nan 0.000 0.433 312 A N -0.152 122.633 122.820 -0.057 0.000 2.139 312 A HA -0.250 4.070 4.320 0.001 0.000 0.221 312 A C 2.208 179.776 177.584 -0.027 0.000 1.159 312 A CA 1.597 53.622 52.037 -0.019 0.000 0.662 312 A CB -0.494 18.504 19.000 -0.003 0.000 0.796 312 A HN 0.360 nan 8.150 nan 0.000 0.463 313 K N 0.009 120.385 120.400 -0.039 0.000 2.113 313 K HA -0.173 4.147 4.320 0.001 0.000 0.208 313 K C 0.452 177.024 176.600 -0.047 0.000 1.047 313 K CA 1.042 57.306 56.287 -0.039 0.000 0.928 313 K CB -0.235 32.242 32.500 -0.039 0.000 0.716 313 K HN 0.491 nan 8.250 nan 0.000 0.446 314 D N 0.766 121.136 120.400 -0.049 0.000 2.389 314 D HA -0.017 4.624 4.640 0.001 0.000 0.263 314 D C -1.601 174.654 176.300 -0.076 0.000 1.255 314 D CA -1.883 52.072 54.000 -0.074 0.000 0.914 314 D CB 1.152 41.912 40.800 -0.066 0.000 1.116 314 D HN -0.021 nan 8.370 nan 0.000 0.502 315 P HA -0.167 nan 4.420 nan 0.000 0.216 315 P C 1.041 178.293 177.300 -0.080 0.000 1.150 315 P CA 1.129 64.179 63.100 -0.084 0.000 0.837 315 P CB 0.292 31.930 31.700 -0.104 0.000 0.786 316 R N -0.568 119.826 120.500 -0.176 0.000 2.092 316 R HA 0.008 4.349 4.340 0.001 0.000 0.231 316 R C 2.609 178.944 176.300 0.059 0.000 1.119 316 R CA 1.005 56.989 56.100 -0.193 0.000 0.970 316 R CB -0.912 28.983 30.300 -0.674 0.000 0.864 316 R HN 0.232 nan 8.270 nan 0.000 0.440 317 I N 0.916 121.530 120.570 0.074 0.000 2.286 317 I HA -0.202 3.968 4.170 0.001 0.000 0.245 317 I C 2.610 178.808 176.117 0.135 0.000 1.104 317 I CA 0.926 62.373 61.300 0.245 0.000 1.397 317 I CB -0.340 37.784 38.000 0.206 0.000 1.072 317 I HN 0.194 nan 8.210 nan 0.000 0.417 318 A N 0.910 123.764 122.820 0.057 0.000 1.873 318 A HA -0.305 4.015 4.320 0.001 0.000 0.218 318 A C 2.524 180.126 177.584 0.029 0.000 1.193 318 A CA 2.357 54.410 52.037 0.028 0.000 0.629 318 A CB -1.069 17.931 19.000 -0.000 0.000 0.826 318 A HN 0.447 nan 8.150 nan 0.000 0.447 319 A N -1.414 121.432 122.820 0.042 0.000 1.902 319 A HA -0.084 4.236 4.320 0.001 0.000 0.217 319 A C 2.286 179.901 177.584 0.052 0.000 1.181 319 A CA 2.335 54.394 52.037 0.037 0.000 0.623 319 A CB -1.388 17.642 19.000 0.050 0.000 0.818 319 A HN 0.465 nan 8.150 nan 0.000 0.443 320 T N -0.359 114.263 114.554 0.113 0.000 2.699 320 T HA -0.251 4.099 4.350 0.001 0.000 0.268 320 T C 1.904 176.630 174.700 0.044 0.000 1.036 320 T CA 2.100 64.265 62.100 0.108 0.000 1.147 320 T CB -0.298 68.673 68.868 0.172 0.000 0.862 320 T HN 0.464 nan 8.240 nan 0.000 0.446 321 M N 1.290 120.904 119.600 0.023 0.000 2.062 321 M HA -0.000 4.480 4.480 0.001 0.000 0.259 321 M C 2.169 178.396 176.300 -0.121 0.000 1.076 321 M CA 1.779 57.049 55.300 -0.050 0.000 1.122 321 M CB -0.786 31.774 32.600 -0.065 0.000 1.312 321 M HN 0.242 nan 8.290 nan 0.000 0.412 322 E N -0.217 119.929 120.200 -0.091 0.000 2.149 322 E HA -0.332 4.018 4.350 0.001 0.000 0.215 322 E C 1.744 178.279 176.600 -0.109 0.000 1.055 322 E CA 2.200 58.541 56.400 -0.097 0.000 0.870 322 E CB -0.203 29.463 29.700 -0.057 0.000 0.764 322 E HN 0.572 nan 8.360 nan 0.000 0.463 323 N N -0.069 118.588 118.700 -0.072 0.000 2.043 323 N HA -0.166 4.575 4.740 0.001 0.000 0.193 323 N C 1.661 177.114 175.510 -0.094 0.000 1.037 323 N CA 1.588 54.601 53.050 -0.061 0.000 0.851 323 N CB -0.657 37.819 38.487 -0.018 0.000 1.027 323 N HN 0.319 nan 8.380 nan 0.000 0.422 324 A N 1.166 123.923 122.820 -0.106 0.000 2.015 324 A HA -0.131 4.190 4.320 0.001 0.000 0.219 324 A C 2.110 179.458 177.584 -0.394 0.000 1.163 324 A CA 1.074 53.029 52.037 -0.137 0.000 0.646 324 A CB -0.385 18.595 19.000 -0.033 0.000 0.806 324 A HN 0.349 nan 8.150 nan 0.000 0.448 325 Q N -0.224 119.272 119.800 -0.507 0.000 2.119 325 Q HA -0.085 4.255 4.340 0.001 0.000 0.201 325 Q C 1.150 176.939 176.000 -0.351 0.000 0.972 325 Q CA 1.180 56.584 55.803 -0.666 0.000 0.847 325 Q CB -0.144 28.289 28.738 -0.508 0.000 0.903 325 Q HN 0.609 nan 8.270 nan 0.000 0.433 326 K N 0.538 120.811 120.400 -0.213 0.000 2.522 326 K HA 0.109 4.429 4.320 0.001 0.000 0.194 326 K C 0.505 177.052 176.600 -0.088 0.000 1.026 326 K CA 0.015 56.230 56.287 -0.121 0.000 1.119 326 K CB 0.467 32.916 32.500 -0.084 0.000 0.856 326 K HN 0.047 nan 8.250 nan 0.000 0.513 327 G N 0.932 109.671 108.800 -0.102 0.000 2.454 327 G HA2 0.163 4.123 3.960 0.001 0.000 0.329 327 G HA3 0.163 4.123 3.960 0.001 0.000 0.329 327 G C -1.228 173.682 174.900 0.017 0.000 1.177 327 G CA -0.497 44.580 45.100 -0.039 0.000 0.951 327 G HN 0.085 nan 8.290 nan 0.000 0.485 328 E N -0.304 119.913 120.200 0.027 0.000 2.366 328 E HA 0.285 4.635 4.350 0.001 0.000 0.266 328 E C -0.431 176.285 176.600 0.194 0.000 1.051 328 E CA -0.487 55.962 56.400 0.081 0.000 0.884 328 E CB 0.643 30.320 29.700 -0.038 0.000 1.006 328 E HN 0.234 nan 8.360 nan 0.000 0.417 329 I N 3.464 124.220 120.570 0.309 0.000 2.385 329 I HA 0.149 4.320 4.170 0.001 0.000 0.294 329 I C 0.318 176.746 176.117 0.519 0.000 0.988 329 I CA -0.568 60.983 61.300 0.418 0.000 1.265 329 I CB 1.018 39.250 38.000 0.387 0.000 1.388 329 I HN 0.567 nan 8.210 nan 0.000 0.480 330 M N 9.657 129.617 119.600 0.600 0.000 2.612 330 M HA 0.222 4.702 4.480 0.001 0.000 0.336 330 M C -2.275 173.964 176.300 -0.102 0.000 1.699 330 M CA -1.283 54.205 55.300 0.313 0.000 1.284 330 M CB -0.294 32.434 32.600 0.213 0.000 1.957 330 M HN 0.284 nan 8.290 nan 0.000 0.456 331 P HA 0.102 nan 4.420 nan 0.000 0.272 331 P C -0.622 176.370 177.300 -0.513 0.000 1.230 331 P CA 0.041 62.727 63.100 -0.690 0.000 0.788 331 P CB 0.392 31.297 31.700 -1.325 0.000 0.949 332 N N -0.069 118.376 118.700 -0.425 0.000 2.282 332 N HA 0.019 4.759 4.740 0.001 0.000 0.185 332 N C 1.144 176.524 175.510 -0.218 0.000 1.099 332 N CA 0.078 52.948 53.050 -0.301 0.000 0.878 332 N CB -0.837 37.534 38.487 -0.192 0.000 0.993 332 N HN 0.319 nan 8.380 nan 0.000 0.481 333 I N 1.441 121.881 120.570 -0.216 0.000 3.433 333 I HA 0.240 4.410 4.170 0.001 0.000 0.265 333 I C -0.961 175.050 176.117 -0.176 0.000 1.186 333 I CA -1.393 59.812 61.300 -0.159 0.000 1.008 333 I CB -0.995 36.904 38.000 -0.168 0.000 1.552 333 I HN -0.051 nan 8.210 nan 0.000 0.790 334 P HA -0.009 nan 4.420 nan 0.000 0.221 334 P C 1.278 178.543 177.300 -0.059 0.000 1.155 334 P CA 0.810 63.862 63.100 -0.080 0.000 0.812 334 P CB 0.074 31.747 31.700 -0.046 0.000 0.801 335 Q N -1.281 118.435 119.800 -0.141 0.000 2.226 335 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 335 Q C 2.108 178.208 176.000 0.167 0.000 0.975 335 Q CA 1.224 56.994 55.803 -0.055 0.000 0.866 335 Q CB -0.838 27.724 28.738 -0.293 0.000 0.915 335 Q HN 0.114 nan 8.270 nan 0.000 0.440 336 M N 0.195 119.809 119.600 0.023 0.000 2.082 336 M HA -0.239 4.242 4.480 0.001 0.000 0.258 336 M C 1.980 178.563 176.300 0.473 0.000 1.071 336 M CA 2.283 57.729 55.300 0.243 0.000 1.103 336 M CB -0.760 31.862 32.600 0.037 0.000 1.307 336 M HN 0.302 nan 8.290 nan 0.000 0.409 337 S N 0.015 115.901 115.700 0.310 0.000 2.374 337 S HA -0.178 4.292 4.470 0.001 0.000 0.227 337 S C 2.129 176.939 174.600 0.350 0.000 1.037 337 S CA 1.553 59.938 58.200 0.308 0.000 1.024 337 S CB -1.431 61.839 63.200 0.116 0.000 0.861 337 S HN 0.593 nan 8.310 nan 0.000 0.456 338 A N 1.511 124.499 122.820 0.280 0.000 1.930 338 A HA 0.099 4.419 4.320 0.001 0.000 0.217 338 A C 1.945 179.729 177.584 0.333 0.000 1.175 338 A CA 1.364 53.547 52.037 0.245 0.000 0.627 338 A CB -1.083 18.015 19.000 0.165 0.000 0.815 338 A HN 0.627 nan 8.150 nan 0.000 0.443 339 F N -0.540 119.527 119.950 0.194 0.000 2.120 339 F HA -0.236 4.291 4.527 0.000 0.000 0.300 339 F C 1.850 177.630 175.800 -0.032 0.000 1.095 339 F CA 1.771 59.788 58.000 0.028 0.000 1.249 339 F CB -0.672 38.272 39.000 -0.093 0.000 0.995 339 F HN 0.354 nan 8.300 nan 0.000 0.480 340 W N -0.685 120.670 121.300 0.092 0.000 2.374 340 W HA -0.204 4.456 4.660 0.001 0.000 0.288 340 W C 2.524 178.994 176.519 -0.080 0.000 1.218 340 W CA 1.860 59.156 57.345 -0.081 0.000 1.245 340 W CB -1.064 28.454 29.460 0.098 0.000 1.126 340 W HN 0.303 nan 8.180 nan 0.000 0.545 341 Y N 0.815 121.187 120.300 0.121 0.000 2.145 341 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 341 Y C 2.250 178.138 175.900 -0.020 0.000 1.145 341 Y CA 2.327 60.464 58.100 0.062 0.000 1.148 341 Y CB -0.768 37.733 38.460 0.069 0.000 0.981 341 Y HN -0.114 nan 8.280 nan 0.000 0.507 342 A N -0.830 121.976 122.820 -0.023 0.000 2.021 342 A HA 0.026 4.346 4.320 0.001 0.000 0.216 342 A C 2.209 179.639 177.584 -0.256 0.000 1.163 342 A CA 1.208 53.153 52.037 -0.152 0.000 0.676 342 A CB -0.984 18.037 19.000 0.035 0.000 0.818 342 A HN 0.353 nan 8.150 nan 0.000 0.453 343 V N -0.018 119.658 119.914 -0.396 0.000 2.453 343 V HA -0.199 3.921 4.120 0.001 0.000 0.247 343 V C 2.564 178.542 176.094 -0.195 0.000 1.048 343 V CA 2.146 64.199 62.300 -0.412 0.000 1.049 343 V CB -0.731 30.561 31.823 -0.883 0.000 0.672 343 V HN 0.673 nan 8.190 nan 0.000 0.457 344 R N 0.460 120.873 120.500 -0.146 0.000 2.103 344 R HA -0.193 4.148 4.340 0.001 0.000 0.234 344 R C 2.371 178.604 176.300 -0.111 0.000 1.132 344 R CA 2.631 58.697 56.100 -0.057 0.000 0.925 344 R CB -1.110 29.165 30.300 -0.040 0.000 0.842 344 R HN 0.503 nan 8.270 nan 0.000 0.430 345 T N 0.786 115.204 114.554 -0.226 0.000 2.531 345 T HA -0.349 4.002 4.350 0.001 0.000 0.261 345 T C 1.790 176.421 174.700 -0.115 0.000 1.141 345 T CA 2.217 64.192 62.100 -0.209 0.000 1.176 345 T CB -1.019 67.682 68.868 -0.278 0.000 0.863 345 T HN 0.551 nan 8.240 nan 0.000 0.424 346 A N 1.049 123.804 122.820 -0.109 0.000 1.863 346 A HA -0.195 4.126 4.320 0.001 0.000 0.218 346 A C 2.652 180.212 177.584 -0.040 0.000 1.233 346 A CA 2.682 54.679 52.037 -0.067 0.000 0.655 346 A CB -1.426 17.533 19.000 -0.068 0.000 0.839 346 A HN 0.372 nan 8.150 nan 0.000 0.454 347 V N -0.461 119.439 119.914 -0.022 0.000 2.282 347 V HA -0.304 3.816 4.120 0.001 0.000 0.249 347 V C 2.447 178.544 176.094 0.004 0.000 1.057 347 V CA 2.344 64.649 62.300 0.009 0.000 1.032 347 V CB -0.832 31.025 31.823 0.057 0.000 0.645 347 V HN 0.533 nan 8.190 nan 0.000 0.447 348 I N 1.769 122.337 120.570 -0.003 0.000 2.226 348 I HA -0.197 3.973 4.170 0.001 0.000 0.245 348 I C 2.122 178.231 176.117 -0.014 0.000 1.100 348 I CA 1.859 63.157 61.300 -0.002 0.000 1.374 348 I CB -0.594 37.402 38.000 -0.007 0.000 1.057 348 I HN 0.613 nan 8.210 nan 0.000 0.413 349 N N 0.449 119.134 118.700 -0.025 0.000 2.392 349 N HA 0.097 4.837 4.740 0.001 0.000 0.177 349 N C 1.600 177.097 175.510 -0.022 0.000 1.066 349 N CA 0.967 54.003 53.050 -0.024 0.000 0.895 349 N CB -0.696 37.775 38.487 -0.028 0.000 0.988 349 N HN 0.233 nan 8.380 nan 0.000 0.457 350 A N 0.857 123.663 122.820 -0.022 0.000 1.969 350 A HA 0.232 4.552 4.320 0.001 0.000 0.218 350 A C 2.338 179.909 177.584 -0.022 0.000 1.169 350 A CA 1.571 53.595 52.037 -0.021 0.000 0.635 350 A CB -0.952 18.035 19.000 -0.022 0.000 0.810 350 A HN 0.416 nan 8.150 nan 0.000 0.445 351 A N -0.516 122.292 122.820 -0.020 0.000 2.015 351 A HA 0.003 4.323 4.320 0.001 0.000 0.219 351 A C 2.126 179.695 177.584 -0.025 0.000 1.163 351 A CA 1.765 53.788 52.037 -0.024 0.000 0.646 351 A CB -0.483 18.507 19.000 -0.017 0.000 0.806 351 A HN 0.438 nan 8.150 nan 0.000 0.448 352 S N -1.643 114.045 115.700 -0.021 0.000 2.575 352 S HA 0.356 4.826 4.470 0.001 0.000 0.215 352 S C 1.597 176.186 174.600 -0.018 0.000 0.966 352 S CA 0.709 58.898 58.200 -0.019 0.000 0.911 352 S CB 0.114 63.304 63.200 -0.016 0.000 0.780 352 S HN 1.462 nan 8.310 nan 0.000 0.514 353 G N 2.977 111.766 108.800 -0.019 0.000 2.302 353 G HA2 -0.434 3.526 3.960 0.001 0.000 0.263 353 G HA3 -0.434 3.526 3.960 0.001 0.000 0.263 353 G C 1.005 175.897 174.900 -0.013 0.000 0.995 353 G CA 0.752 45.843 45.100 -0.016 0.000 0.622 353 G HN 0.646 nan 8.290 nan 0.000 0.538 354 R N -0.159 120.333 120.500 -0.013 0.000 2.316 354 R HA 0.230 4.570 4.340 0.001 0.000 0.202 354 R C 0.440 176.733 176.300 -0.011 0.000 1.029 354 R CA 0.937 57.030 56.100 -0.011 0.000 1.018 354 R CB 0.207 30.500 30.300 -0.010 0.000 0.888 354 R HN 0.364 nan 8.270 nan 0.000 0.471 355 Q N 1.303 121.095 119.800 -0.013 0.000 2.263 355 Q HA 0.200 4.541 4.340 0.001 0.000 0.266 355 Q C -1.492 174.500 176.000 -0.013 0.000 1.002 355 Q CA -0.316 55.479 55.803 -0.013 0.000 0.790 355 Q CB 2.600 31.327 28.738 -0.018 0.000 1.272 355 Q HN 0.337 nan 8.270 nan 0.000 0.435 356 T N -1.064 113.484 114.554 -0.010 0.000 2.949 356 T HA 0.663 5.013 4.350 0.001 0.000 0.300 356 T C 0.134 174.830 174.700 -0.006 0.000 0.988 356 T CA -0.394 61.701 62.100 -0.009 0.000 0.993 356 T CB 1.255 70.119 68.868 -0.006 0.000 0.984 356 T HN 0.193 nan 8.240 nan 0.000 0.442 357 V N 1.452 121.362 119.914 -0.007 0.000 3.415 357 V HA 0.074 4.194 4.120 0.001 0.000 0.204 357 V C 1.810 177.897 176.094 -0.013 0.000 1.365 357 V CA 0.535 62.829 62.300 -0.011 0.000 1.310 357 V CB 0.144 31.962 31.823 -0.008 0.000 1.231 357 V HN 0.917 nan 8.190 nan 0.000 0.538 358 D N 2.124 122.519 120.400 -0.009 0.000 2.357 358 D HA -0.159 4.482 4.640 0.001 0.000 0.216 358 D C 1.785 178.080 176.300 -0.009 0.000 0.973 358 D CA 1.400 55.394 54.000 -0.010 0.000 0.912 358 D CB -0.046 40.750 40.800 -0.006 0.000 0.900 358 D HN 0.482 nan 8.370 nan 0.000 0.501 359 A N 1.752 124.566 122.820 -0.008 0.000 1.832 359 A HA 0.124 4.444 4.320 0.001 0.000 0.214 359 A C 2.523 180.100 177.584 -0.012 0.000 1.204 359 A CA 1.866 53.898 52.037 -0.008 0.000 0.606 359 A CB -0.929 18.067 19.000 -0.006 0.000 0.849 359 A HN 0.287 nan 8.150 nan 0.000 0.445 360 A N -0.874 121.936 122.820 -0.017 0.000 2.076 360 A HA 0.010 4.331 4.320 0.001 0.000 0.220 360 A C 1.941 179.506 177.584 -0.031 0.000 1.160 360 A CA 1.437 53.458 52.037 -0.026 0.000 0.653 360 A CB -0.492 18.489 19.000 -0.030 0.000 0.801 360 A HN 0.460 nan 8.150 nan 0.000 0.455 361 L N -1.938 119.270 121.223 -0.025 0.000 2.592 361 L HA 0.174 4.515 4.340 0.001 0.000 0.227 361 L C 2.293 179.149 176.870 -0.024 0.000 1.127 361 L CA 0.503 55.327 54.840 -0.027 0.000 0.884 361 L CB 0.130 42.175 42.059 -0.023 0.000 1.065 361 L HN 0.421 nan 8.230 nan 0.000 0.457 362 A N -0.820 121.990 122.820 -0.016 0.000 2.026 362 A HA 0.297 4.617 4.320 0.001 0.000 0.201 362 A C 2.313 179.895 177.584 -0.003 0.000 1.318 362 A CA 0.732 52.764 52.037 -0.009 0.000 0.857 362 A CB -0.205 18.793 19.000 -0.003 0.000 0.939 362 A HN 0.206 nan 8.150 nan 0.000 0.476 363 A N 0.483 123.301 122.820 -0.003 0.000 1.978 363 A HA 0.151 4.471 4.320 0.001 0.000 0.220 363 A C 2.377 179.964 177.584 0.006 0.000 1.170 363 A CA 2.081 54.121 52.037 0.005 0.000 0.636 363 A CB -0.848 18.153 19.000 0.002 0.000 0.810 363 A HN 1.017 nan 8.150 nan 0.000 0.448 364 A N -0.788 122.023 122.820 -0.016 0.000 1.858 364 A HA -0.250 4.071 4.320 0.001 0.000 0.216 364 A C 2.149 179.726 177.584 -0.012 0.000 1.190 364 A CA 1.838 53.856 52.037 -0.031 0.000 0.617 364 A CB -0.711 18.240 19.000 -0.081 0.000 0.827 364 A HN 0.599 nan 8.150 nan 0.000 0.443 365 Q N -0.971 118.820 119.800 -0.015 0.000 2.297 365 Q HA -0.148 4.192 4.340 0.001 0.000 0.208 365 Q C 1.636 177.653 176.000 0.029 0.000 0.981 365 Q CA 1.893 57.696 55.803 -0.001 0.000 0.876 365 Q CB -0.146 28.586 28.738 -0.010 0.000 0.921 365 Q HN 0.697 nan 8.270 nan 0.000 0.446 366 T N -0.263 114.309 114.554 0.030 0.000 3.010 366 T HA 0.036 4.387 4.350 0.001 0.000 0.252 366 T C 1.278 176.012 174.700 0.056 0.000 1.047 366 T CA 0.480 62.605 62.100 0.041 0.000 1.140 366 T CB -0.043 68.845 68.868 0.032 0.000 0.885 366 T HN 0.274 nan 8.240 nan 0.000 0.464 367 N N 2.208 120.946 118.700 0.064 0.000 2.069 367 N HA -0.021 4.720 4.740 0.001 0.000 0.191 367 N C 2.169 177.741 175.510 0.104 0.000 1.031 367 N CA 1.474 54.581 53.050 0.096 0.000 0.852 367 N CB -0.734 37.839 38.487 0.142 0.000 1.018 367 N HN 0.410 nan 8.380 nan 0.000 0.423 368 A N 1.110 123.993 122.820 0.104 0.000 1.873 368 A HA -0.111 4.209 4.320 0.001 0.000 0.218 368 A C 2.336 180.007 177.584 0.146 0.000 1.193 368 A CA 2.427 54.548 52.037 0.140 0.000 0.629 368 A CB -1.156 17.919 19.000 0.125 0.000 0.826 368 A HN 0.342 nan 8.150 nan 0.000 0.447 369 A N -1.113 121.776 122.820 0.115 0.000 2.076 369 A HA 0.176 4.496 4.320 0.001 0.000 0.220 369 A C 2.255 179.891 177.584 0.086 0.000 1.160 369 A CA 2.320 54.422 52.037 0.107 0.000 0.653 369 A CB -0.587 18.463 19.000 0.084 0.000 0.801 369 A HN 1.089 nan 8.150 nan 0.000 0.455 370 A N -2.054 120.811 122.820 0.075 0.000 1.969 370 A HA 0.319 4.639 4.320 0.001 0.000 0.205 370 A C 1.858 179.467 177.584 0.042 0.000 1.364 370 A CA 1.045 53.113 52.037 0.052 0.000 0.756 370 A CB -0.358 18.667 19.000 0.042 0.000 0.988 370 A HN 0.352 nan 8.150 nan 0.000 0.490 371 M N 0.756 120.382 119.600 0.044 0.000 2.521 371 M HA -0.079 4.401 4.480 0.001 0.000 0.260 371 M C 1.782 178.108 176.300 0.044 0.000 1.068 371 M CA 1.186 56.494 55.300 0.014 0.000 1.060 371 M CB -0.498 32.106 32.600 0.008 0.000 1.398 371 M HN 0.492 nan 8.290 nan 0.000 0.473 372 A N -1.953 120.914 122.820 0.079 0.000 1.843 372 A HA -0.071 4.249 4.320 0.001 0.000 0.213 372 A C 2.096 179.714 177.584 0.057 0.000 1.239 372 A CA 1.707 53.798 52.037 0.089 0.000 0.606 372 A CB -1.178 17.900 19.000 0.130 0.000 0.903 372 A HN 0.384 nan 8.150 nan 0.000 0.455 373 T N -0.587 113.999 114.554 0.054 0.000 3.194 373 T HA 0.140 4.490 4.350 0.001 0.000 0.251 373 T C 1.339 176.055 174.700 0.028 0.000 1.132 373 T CA 0.856 62.980 62.100 0.041 0.000 1.028 373 T CB -0.621 68.272 68.868 0.042 0.000 0.976 373 T HN 0.305 nan 8.240 nan 0.000 0.535 374 L N 0.589 121.825 121.223 0.022 0.000 2.200 374 L HA 0.369 4.709 4.340 0.001 0.000 0.200 374 L C 2.321 179.200 176.870 0.014 0.000 1.072 374 L CA 1.693 56.538 54.840 0.007 0.000 0.787 374 L CB -0.631 41.424 42.059 -0.007 0.000 0.957 374 L HN 0.259 nan 8.230 nan 0.000 0.459 375 E N 0.297 120.506 120.200 0.015 0.000 2.085 375 E HA -0.323 4.027 4.350 0.001 0.000 0.194 375 E C 2.113 178.731 176.600 0.029 0.000 0.994 375 E CA 1.735 58.146 56.400 0.018 0.000 0.801 375 E CB -0.244 29.467 29.700 0.018 0.000 0.743 375 E HN 0.605 nan 8.360 nan 0.000 0.453 376 K N 0.495 120.914 120.400 0.031 0.000 2.007 376 K HA -0.123 4.197 4.320 0.001 0.000 0.206 376 K C 2.345 178.972 176.600 0.046 0.000 1.047 376 K CA 0.986 57.294 56.287 0.034 0.000 0.937 376 K CB -0.148 32.371 32.500 0.032 0.000 0.718 376 K HN 0.199 nan 8.250 nan 0.000 0.438 377 L N 0.873 122.123 121.223 0.045 0.000 2.042 377 L HA -0.174 4.167 4.340 0.001 0.000 0.210 377 L C 2.697 179.624 176.870 0.095 0.000 1.076 377 L CA 1.420 56.293 54.840 0.056 0.000 0.749 377 L CB -0.717 41.360 42.059 0.030 0.000 0.893 377 L HN 0.395 nan 8.230 nan 0.000 0.432 378 M N 0.042 119.694 119.600 0.087 0.000 2.132 378 M HA -0.175 4.305 4.480 0.001 0.000 0.263 378 M C 1.916 178.321 176.300 0.176 0.000 1.065 378 M CA 1.738 57.128 55.300 0.150 0.000 1.122 378 M CB -0.203 32.452 32.600 0.092 0.000 1.365 378 M HN -0.155 nan 8.290 nan 0.000 0.411 379 K N -0.231 120.226 120.400 0.095 0.000 2.366 379 K HA 0.200 4.520 4.320 0.001 0.000 0.198 379 K C 1.767 178.394 176.600 0.045 0.000 1.044 379 K CA 1.020 57.341 56.287 0.056 0.000 0.973 379 K CB -0.602 31.917 32.500 0.031 0.000 0.767 379 K HN 0.409 nan 8.250 nan 0.000 0.475 380 A N 0.074 122.938 122.820 0.073 0.000 1.855 380 A HA -0.078 4.243 4.320 0.001 0.000 0.213 380 A C 2.052 179.682 177.584 0.076 0.000 1.195 380 A CA 0.995 53.070 52.037 0.063 0.000 0.610 380 A CB -0.859 18.185 19.000 0.072 0.000 0.837 380 A HN 0.367 nan 8.150 nan 0.000 0.444 381 F N 1.070 121.018 119.950 -0.003 0.000 2.115 381 F HA -0.258 4.269 4.527 0.001 0.000 0.300 381 F C 2.067 177.863 175.800 -0.006 0.000 1.092 381 F CA 2.433 60.431 58.000 -0.004 0.000 1.245 381 F CB -0.163 38.835 39.000 -0.004 0.000 0.995 381 F HN 0.451 nan 8.300 nan 0.000 0.481 382 E N -0.154 119.873 120.200 -0.289 0.000 2.001 382 E HA -0.246 4.104 4.350 0.001 0.000 0.195 382 E C 2.374 178.833 176.600 -0.236 0.000 1.002 382 E CA 1.468 57.660 56.400 -0.348 0.000 0.819 382 E CB -0.639 28.985 29.700 -0.126 0.000 0.769 382 E HN 0.343 nan 8.360 nan 0.000 0.454 383 S N -0.262 115.367 115.700 -0.118 0.000 2.441 383 S HA -0.195 4.275 4.470 0.001 0.000 0.242 383 S C 1.809 176.353 174.600 -0.093 0.000 1.018 383 S CA 1.311 59.461 58.200 -0.085 0.000 0.988 383 S CB -0.380 62.794 63.200 -0.043 0.000 0.778 383 S HN 0.372 nan 8.310 nan 0.000 0.498 384 L N 1.784 122.937 121.223 -0.117 0.000 2.062 384 L HA 0.301 4.641 4.340 0.001 0.000 0.202 384 L C 2.248 179.029 176.870 -0.149 0.000 1.079 384 L CA 2.575 57.353 54.840 -0.103 0.000 0.755 384 L CB -1.485 40.538 42.059 -0.059 0.000 0.913 384 L HN 0.124 nan 8.230 nan 0.000 0.445 385 K N -0.443 119.794 120.400 -0.270 0.000 2.616 385 K HA 0.110 4.430 4.320 0.001 0.000 0.192 385 K C 1.921 178.404 176.600 -0.196 0.000 1.031 385 K CA 1.104 57.231 56.287 -0.266 0.000 1.004 385 K CB -1.122 31.095 32.500 -0.473 0.000 0.810 385 K HN 0.607 nan 8.250 nan 0.000 0.497 386 S N -2.750 112.851 115.700 -0.165 0.000 2.578 386 S HA 0.380 4.850 4.470 0.001 0.000 0.228 386 S C 1.065 175.614 174.600 -0.086 0.000 1.022 386 S CA 0.522 58.651 58.200 -0.118 0.000 0.967 386 S CB 0.205 63.335 63.200 -0.117 0.000 0.914 386 S HN 0.828 nan 8.310 nan 0.000 0.515 387 F N 0.111 120.012 119.950 -0.082 0.000 2.724 387 F HA 0.697 5.224 4.527 0.001 0.000 0.310 387 F C 1.833 177.602 175.800 -0.051 0.000 1.107 387 F CA 0.575 58.539 58.000 -0.060 0.000 1.218 387 F CB -0.796 38.172 39.000 -0.054 0.000 1.042 387 F HN 0.506 nan 8.300 nan 0.000 0.540 388 Q N -0.603 119.163 119.800 -0.058 0.000 2.396 388 Q HA 0.260 4.600 4.340 0.001 0.000 0.220 388 Q C 1.913 177.888 176.000 -0.042 0.000 0.900 388 Q CA 1.656 57.433 55.803 -0.044 0.000 0.925 388 Q CB -0.713 28.000 28.738 -0.042 0.000 1.065 388 Q HN 0.948 nan 8.270 nan 0.000 0.535 389 Q N -0.463 119.306 119.800 -0.053 0.000 1.984 389 Q HA -0.030 4.310 4.340 0.001 0.000 0.196 389 Q C 2.535 178.512 176.000 -0.040 0.000 0.975 389 Q CA 2.917 58.693 55.803 -0.046 0.000 0.827 389 Q CB -1.524 27.181 28.738 -0.055 0.000 0.894 389 Q HN 1.074 nan 8.270 nan 0.000 0.438 390 Q N -0.424 119.349 119.800 -0.045 0.000 2.290 390 Q HA -0.258 4.083 4.340 0.001 0.000 0.211 390 Q C 2.283 178.262 176.000 -0.034 0.000 0.991 390 Q CA 3.897 59.676 55.803 -0.040 0.000 0.893 390 Q CB -1.694 27.017 28.738 -0.045 0.000 0.913 390 Q HN 1.077 nan 8.270 nan 0.000 0.428 391 Q N -1.350 118.430 119.800 -0.033 0.000 1.994 391 Q HA -0.011 4.329 4.340 0.001 0.000 0.198 391 Q C 2.503 178.489 176.000 -0.023 0.000 0.976 391 Q CA 3.109 58.895 55.803 -0.028 0.000 0.828 391 Q CB -1.398 27.324 28.738 -0.027 0.000 0.894 391 Q HN 1.109 nan 8.270 nan 0.000 0.432 392 Q N -0.529 119.257 119.800 -0.023 0.000 2.014 392 Q HA -0.260 4.081 4.340 0.001 0.000 0.207 392 Q C 2.556 178.545 176.000 -0.019 0.000 0.993 392 Q CA 4.068 59.860 55.803 -0.019 0.000 0.850 392 Q CB -1.807 26.921 28.738 -0.018 0.000 0.916 392 Q HN 1.175 nan 8.270 nan 0.000 0.417 393 Q N -0.948 118.839 119.800 -0.021 0.000 2.156 393 Q HA -0.295 4.046 4.340 0.001 0.000 0.211 393 Q C 2.370 178.358 176.000 -0.020 0.000 0.995 393 Q CA 4.199 59.989 55.803 -0.021 0.000 0.877 393 Q CB -1.682 27.042 28.738 -0.024 0.000 0.920 393 Q HN 1.199 nan 8.270 nan 0.000 0.416 394 Q N -1.298 118.489 119.800 -0.021 0.000 2.172 394 Q HA 0.053 4.393 4.340 0.001 0.000 0.200 394 Q C 2.341 178.331 176.000 -0.017 0.000 0.964 394 Q CA 2.595 58.386 55.803 -0.020 0.000 0.855 394 Q CB -1.151 27.573 28.738 -0.022 0.000 0.918 394 Q HN 1.105 nan 8.270 nan 0.000 0.444 395 Q N -0.800 118.990 119.800 -0.017 0.000 2.167 395 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 395 Q C 2.234 178.226 176.000 -0.012 0.000 0.970 395 Q CA 2.700 58.495 55.803 -0.014 0.000 0.855 395 Q CB -1.012 27.718 28.738 -0.013 0.000 0.911 395 Q HN 0.990 nan 8.270 nan 0.000 0.438 396 Q N -1.173 118.620 119.800 -0.013 0.000 2.107 396 Q HA 0.118 4.458 4.340 0.001 0.000 0.195 396 Q C 2.490 178.483 176.000 -0.012 0.000 0.964 396 Q CA 2.504 58.300 55.803 -0.011 0.000 0.833 396 Q CB -1.268 27.463 28.738 -0.011 0.000 0.910 396 Q HN 0.989 nan 8.270 nan 0.000 0.465 397 Q N -0.266 119.526 119.800 -0.013 0.000 1.967 397 Q HA -0.296 4.044 4.340 0.001 0.000 0.210 397 Q C 2.510 178.503 176.000 -0.013 0.000 1.005 397 Q CA 4.336 60.131 55.803 -0.013 0.000 0.862 397 Q CB -1.770 26.959 28.738 -0.015 0.000 0.939 397 Q HN 1.112 nan 8.270 nan 0.000 0.417 398 Q N -0.927 118.865 119.800 -0.013 0.000 1.975 398 Q HA -0.089 4.251 4.340 0.001 0.000 0.205 398 Q C 2.597 178.591 176.000 -0.011 0.000 0.990 398 Q CA 3.971 59.766 55.803 -0.013 0.000 0.845 398 Q CB -1.719 27.011 28.738 -0.014 0.000 0.913 398 Q HN 1.279 nan 8.270 nan 0.000 0.420 399 Q N -1.366 118.427 119.800 -0.011 0.000 1.554 399 Q HA -0.110 4.231 4.340 0.001 0.000 0.499 399 Q C 2.465 178.460 176.000 -0.009 0.000 1.014 399 Q CA 4.303 60.100 55.803 -0.009 0.000 0.872 399 Q CB -1.774 26.959 28.738 -0.009 0.000 0.949 399 Q HN 2.038 nan 8.270 nan 0.000 0.377 400 Q N -2.691 117.104 119.800 -0.008 0.000 2.689 400 Q HA -0.122 4.218 4.340 0.001 0.000 0.471 400 Q C 1.642 177.638 176.000 -0.007 0.000 0.490 400 Q CA 4.684 60.483 55.803 -0.008 0.000 1.012 400 Q CB -2.077 26.656 28.738 -0.008 0.000 1.862 400 Q HN 2.411 nan 8.270 nan 0.000 1.107 401 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 401 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 401 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 401 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 401 Q HN 0.000 nan 8.270 nan 0.000 0.481