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 1p1q_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTTDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.301 116.873 114.554 0.029 0.000 2.853 5 T HA 0.300 4.650 4.350 0.000 0.000 0.298 5 T C 0.641 175.356 174.700 0.024 0.000 0.978 5 T CA -0.099 62.032 62.100 0.053 0.000 1.152 5 T CB 0.587 69.479 68.868 0.039 0.000 0.914 5 T HN 0.494 nan 8.240 nan 0.000 0.539 6 V N 5.349 125.283 119.914 0.034 0.000 2.508 6 V HA 0.112 4.232 4.120 0.000 0.000 0.281 6 V C 0.518 176.627 176.094 0.026 0.000 1.041 6 V CA -0.539 61.722 62.300 -0.065 0.000 1.016 6 V CB 0.954 32.585 31.823 -0.321 0.000 0.984 6 V HN 0.640 nan 8.190 nan 0.000 0.478 7 V N 6.553 126.457 119.914 -0.017 0.000 2.408 7 V HA 0.196 4.316 4.120 0.000 0.000 0.267 7 V C 0.179 176.274 176.094 0.001 0.000 1.047 7 V CA -0.268 62.038 62.300 0.010 0.000 0.937 7 V CB 1.354 33.172 31.823 -0.009 0.000 0.999 7 V HN 0.620 nan 8.190 nan 0.000 0.472 8 V N 4.592 124.536 119.914 0.051 0.000 2.350 8 V HA 0.301 4.421 4.120 0.000 0.000 0.276 8 V C 0.514 176.602 176.094 -0.011 0.000 1.028 8 V CA -0.169 62.148 62.300 0.028 0.000 0.860 8 V CB 1.619 33.501 31.823 0.099 0.000 0.990 8 V HN 0.918 nan 8.190 nan 0.000 0.453 9 T N 4.031 118.560 114.554 -0.041 0.000 2.845 9 T HA 0.586 4.936 4.350 0.000 0.000 0.288 9 T C -0.185 174.468 174.700 -0.079 0.000 0.980 9 T CA 0.117 62.181 62.100 -0.060 0.000 1.071 9 T CB 1.181 70.013 68.868 -0.060 0.000 0.941 9 T HN 0.916 nan 8.240 nan 0.000 0.487 10 T N 3.501 117.988 114.554 -0.112 0.000 2.731 10 T HA 0.664 5.015 4.350 0.000 0.000 0.300 10 T C -1.763 172.832 174.700 -0.175 0.000 1.283 10 T CA -0.671 61.348 62.100 -0.134 0.000 1.005 10 T CB 1.170 69.952 68.868 -0.143 0.000 1.420 10 T HN 0.673 nan 8.240 nan 0.000 0.503 11 I N 1.629 122.086 120.570 -0.189 0.000 2.647 11 I HA 0.537 4.707 4.170 0.000 0.000 0.295 11 I C -1.079 174.942 176.117 -0.160 0.000 1.078 11 I CA -1.252 59.919 61.300 -0.215 0.000 1.048 11 I CB 1.630 39.414 38.000 -0.361 0.000 1.239 11 I HN 0.586 nan 8.210 nan 0.000 0.421 12 L N 6.462 127.604 121.223 -0.134 0.000 2.515 12 L HA 0.261 4.601 4.340 0.000 0.000 0.281 12 L C -0.589 176.259 176.870 -0.035 0.000 1.131 12 L CA 0.461 55.253 54.840 -0.080 0.000 0.905 12 L CB -0.127 41.902 42.059 -0.050 0.000 1.246 12 L HN 0.496 nan 8.230 nan 0.000 0.463 13 E N 2.214 122.410 120.200 -0.005 0.000 2.334 13 E HA 0.256 4.606 4.350 0.000 0.000 0.280 13 E C -1.095 175.515 176.600 0.018 0.000 0.899 13 E CA -0.349 56.087 56.400 0.060 0.000 0.813 13 E CB 1.349 31.135 29.700 0.143 0.000 1.318 13 E HN 0.373 nan 8.360 nan 0.000 0.399 14 S N 5.588 121.247 115.700 -0.068 0.000 2.564 14 S HA 0.251 4.721 4.470 0.000 0.000 0.278 14 S C -1.826 172.337 174.600 -0.728 0.000 1.333 14 S CA -0.768 57.249 58.200 -0.305 0.000 1.048 14 S CB 0.894 64.011 63.200 -0.138 0.000 0.900 14 S HN 0.526 nan 8.310 nan 0.000 0.505 15 P HA 0.192 nan 4.420 nan 0.000 0.263 15 P C -0.033 176.780 177.300 -0.812 0.000 1.448 15 P CA -0.021 62.461 63.100 -1.031 0.000 0.983 15 P CB 0.002 30.916 31.700 -1.309 0.000 1.481 16 Y N 0.296 120.351 120.300 -0.409 0.000 2.153 16 Y HA -0.014 4.536 4.550 0.000 0.000 0.289 16 Y C 1.423 177.170 175.900 -0.255 0.000 1.127 16 Y CA 1.153 59.126 58.100 -0.211 0.000 1.131 16 Y CB -0.238 38.179 38.460 -0.073 0.000 0.995 16 Y HN -0.247 nan 8.280 nan 0.000 0.505 17 V N 1.193 121.062 119.914 -0.076 0.000 2.612 17 V HA 0.382 4.502 4.120 0.000 0.000 0.301 17 V C -0.721 175.321 176.094 -0.087 0.000 1.059 17 V CA -0.899 61.330 62.300 -0.118 0.000 0.886 17 V CB 1.698 33.438 31.823 -0.139 0.000 1.007 17 V HN 0.075 nan 8.190 nan 0.000 0.426 18 M N 4.276 123.850 119.600 -0.043 0.000 2.520 18 M HA 0.604 5.084 4.480 0.000 0.000 0.283 18 M C -0.811 175.564 176.300 0.126 0.000 1.237 18 M CA -0.588 54.726 55.300 0.024 0.000 0.885 18 M CB 2.699 35.294 32.600 -0.009 0.000 1.727 18 M HN 0.387 nan 8.290 nan 0.000 0.468 19 M N 2.154 121.815 119.600 0.102 0.000 2.217 19 M HA 0.228 4.709 4.480 0.000 0.000 0.352 19 M C -0.024 176.341 176.300 0.109 0.000 1.376 19 M CA 0.230 55.550 55.300 0.034 0.000 1.107 19 M CB 0.353 32.809 32.600 -0.239 0.000 1.723 19 M HN 0.531 nan 8.290 nan 0.000 0.461 20 K N 2.127 122.601 120.400 0.124 0.000 2.380 20 K HA 0.037 4.357 4.320 0.000 0.000 0.267 20 K C 1.406 178.134 176.600 0.214 0.000 0.990 20 K CA 0.226 56.604 56.287 0.152 0.000 0.946 20 K CB 0.510 33.074 32.500 0.106 0.000 0.937 20 K HN 0.712 nan 8.250 nan 0.000 0.491 21 K N 2.225 122.707 120.400 0.137 0.000 2.059 21 K HA -0.188 4.133 4.320 0.000 0.000 0.212 21 K C 1.100 177.685 176.600 -0.026 0.000 1.050 21 K CA 2.288 58.626 56.287 0.084 0.000 0.927 21 K CB -0.981 nan 32.500 nan 0.000 0.714 21 K HN 0.873 nan 8.250 nan 0.000 0.447 22 N N 0.790 119.470 118.700 -0.033 0.000 2.378 22 N HA -0.071 4.670 4.740 0.000 0.000 0.243 22 N C 1.072 176.508 175.510 -0.123 0.000 1.137 22 N CA 0.425 53.408 53.050 -0.111 0.000 0.862 22 N CB -0.679 37.778 38.487 -0.051 0.000 1.116 22 N HN 0.792 nan 8.380 nan 0.000 0.499 23 H N -0.956 118.091 119.070 -0.037 0.000 2.460 23 H HA -0.146 4.410 4.556 0.000 0.000 0.297 23 H C 1.600 176.886 175.328 -0.070 0.000 1.103 23 H CA 1.604 57.607 56.048 -0.076 0.000 1.292 23 H CB -0.510 29.193 29.762 -0.098 0.000 1.376 23 H HN 0.435 nan 8.280 nan 0.000 0.531 24 E N 1.775 121.825 120.200 -0.250 0.000 2.086 24 E HA -0.204 4.147 4.350 0.000 0.000 0.205 24 E C 2.389 178.963 176.600 -0.042 0.000 1.027 24 E CA 2.932 59.270 56.400 -0.105 0.000 0.830 24 E CB -1.122 nan 29.700 nan 0.000 0.751 24 E HN 0.757 nan 8.360 nan 0.000 0.456 25 M N 0.025 119.591 119.600 -0.056 0.000 2.493 25 M HA 0.652 5.132 4.480 0.000 0.000 0.244 25 M C 0.774 177.056 176.300 -0.029 0.000 1.182 25 M CA 0.118 55.397 55.300 -0.035 0.000 0.981 25 M CB -0.717 nan 32.600 nan 0.000 1.551 25 M HN 0.286 nan 8.290 nan 0.000 0.476 26 L N 0.650 121.856 121.223 -0.028 0.000 2.334 26 L HA 0.894 5.234 4.340 0.000 0.000 0.270 26 L C 0.493 177.334 176.870 -0.048 0.000 1.018 26 L CA -0.669 54.150 54.840 -0.035 0.000 0.811 26 L CB 1.713 43.750 42.059 -0.037 0.000 1.271 26 L HN 0.521 nan 8.230 nan 0.000 0.443 27 E N 0.513 120.682 120.200 -0.052 0.000 2.359 27 E HA 0.683 5.033 4.350 0.000 0.000 0.266 27 E C 0.282 176.844 176.600 -0.063 0.000 0.920 27 E CA -0.358 56.009 56.400 -0.054 0.000 0.788 27 E CB 1.379 nan 29.700 nan 0.000 1.279 27 E HN 1.023 nan 8.360 nan 0.000 0.438 28 G N 0.984 109.755 108.800 -0.050 0.000 2.602 28 G HA2 -0.371 3.589 3.960 0.000 0.000 0.306 28 G HA3 -0.371 3.589 3.960 0.000 0.000 0.306 28 G C 0.928 175.822 174.900 -0.010 0.000 1.301 28 G CA 0.791 45.878 45.100 -0.022 0.000 0.974 28 G HN 0.917 nan 8.290 nan 0.000 0.547 29 N N 1.383 120.096 118.700 0.023 0.000 2.348 29 N HA -0.047 4.693 4.740 0.000 0.000 0.185 29 N C 1.920 177.472 175.510 0.071 0.000 1.019 29 N CA 1.525 54.640 53.050 0.107 0.000 0.880 29 N CB -0.238 38.250 38.487 0.002 0.000 0.965 29 N HN 0.578 nan 8.380 nan 0.000 0.437 30 E N 0.672 120.865 120.200 -0.011 0.000 2.338 30 E HA -0.080 4.270 4.350 0.000 0.000 0.197 30 E C 1.642 178.197 176.600 -0.074 0.000 1.007 30 E CA 0.373 56.763 56.400 -0.017 0.000 0.849 30 E CB -0.119 29.569 29.700 -0.020 0.000 0.774 30 E HN 0.451 nan 8.360 nan 0.000 0.506 31 R N -0.416 119.942 120.500 -0.237 0.000 2.189 31 R HA -0.036 4.304 4.340 0.000 0.000 0.218 31 R C 0.247 176.289 176.300 -0.430 0.000 1.074 31 R CA 0.640 56.496 56.100 -0.407 0.000 0.991 31 R CB 0.048 29.910 30.300 -0.730 0.000 0.883 31 R HN 0.134 nan 8.270 nan 0.000 0.457 32 Y N 0.339 120.655 120.300 0.027 0.000 2.567 32 Y HA 0.329 4.880 4.550 0.000 0.000 0.333 32 Y C 0.128 176.037 175.900 0.015 0.000 1.106 32 Y CA -1.484 56.620 58.100 0.007 0.000 1.157 32 Y CB 1.196 39.649 38.460 -0.011 0.000 1.277 32 Y HN -0.012 nan 8.280 nan 0.000 0.490 33 E N -0.133 120.158 120.200 0.151 0.000 2.412 33 E HA 0.797 5.148 4.350 0.000 0.000 0.279 33 E C -0.793 175.628 176.600 -0.299 0.000 0.984 33 E CA -1.134 55.285 56.400 0.031 0.000 0.788 33 E CB 2.506 32.306 29.700 0.168 0.000 1.277 33 E HN 0.938 nan 8.360 nan 0.000 0.455 34 G N 0.260 108.605 108.800 -0.759 0.000 2.369 34 G HA2 -0.101 3.859 3.960 0.000 0.000 0.307 34 G HA3 -0.101 3.859 3.960 0.000 0.000 0.307 34 G C -0.631 173.575 174.900 -1.157 0.000 1.327 34 G CA -0.318 43.931 45.100 -1.419 0.000 0.963 34 G HN 0.623 nan 8.290 nan 0.000 0.590 35 Y N -0.033 119.545 120.300 -1.203 0.000 2.128 35 Y HA -0.144 4.406 4.550 0.000 0.000 0.284 35 Y C 2.970 178.805 175.900 -0.108 0.000 1.154 35 Y CA 3.135 60.987 58.100 -0.413 0.000 1.149 35 Y CB -0.430 38.008 38.460 -0.037 0.000 0.976 35 Y HN 0.544 nan 8.280 nan 0.000 0.505 36 C N -0.912 118.485 119.300 0.163 0.000 2.448 36 C HA -0.068 4.392 4.460 0.000 0.000 0.280 36 C C 2.752 177.695 174.990 -0.078 0.000 1.398 36 C CA 0.804 59.856 59.018 0.057 0.000 1.774 36 C CB -1.175 26.634 27.740 0.116 0.000 1.888 36 C HN 0.514 nan 8.230 nan 0.000 0.519 37 V N 1.250 121.110 119.914 -0.090 0.000 2.379 37 V HA -0.158 3.962 4.120 0.000 0.000 0.245 37 V C 2.067 178.156 176.094 -0.009 0.000 1.044 37 V CA 2.099 64.386 62.300 -0.021 0.000 1.036 37 V CB -0.591 31.237 31.823 0.008 0.000 0.664 37 V HN 0.466 nan 8.190 nan 0.000 0.453 38 D N -0.034 120.344 120.400 -0.037 0.000 2.144 38 D HA -0.116 4.524 4.640 0.000 0.000 0.200 38 D C 1.967 178.196 176.300 -0.117 0.000 0.978 38 D CA 0.882 54.876 54.000 -0.011 0.000 0.833 38 D CB -0.265 40.571 40.800 0.061 0.000 0.961 38 D HN 0.311 nan 8.370 nan 0.000 0.470 39 L N 1.264 122.344 121.223 -0.238 0.000 2.017 39 L HA -0.077 4.263 4.340 0.000 0.000 0.208 39 L C 2.166 178.892 176.870 -0.240 0.000 1.073 39 L CA 1.735 56.396 54.840 -0.298 0.000 0.745 39 L CB -0.928 40.877 42.059 -0.424 0.000 0.894 39 L HN -0.018 nan 8.230 nan 0.000 0.432 40 A N -0.618 122.069 122.820 -0.223 0.000 1.908 40 A HA -0.135 4.185 4.320 0.000 0.000 0.218 40 A C 2.435 179.764 177.584 -0.424 0.000 1.181 40 A CA 1.935 53.780 52.037 -0.320 0.000 0.627 40 A CB -1.147 17.692 19.000 -0.270 0.000 0.818 40 A HN 0.580 nan 8.150 nan 0.000 0.445 41 A N -0.701 122.012 122.820 -0.179 0.000 1.930 41 A HA -0.114 4.206 4.320 0.000 0.000 0.217 41 A C 1.994 179.519 177.584 -0.099 0.000 1.175 41 A CA 1.580 53.588 52.037 -0.048 0.000 0.627 41 A CB -0.363 18.686 19.000 0.081 0.000 0.815 41 A HN 0.466 nan 8.150 nan 0.000 0.443 42 E N -0.175 119.965 120.200 -0.101 0.000 2.047 42 E HA -0.177 4.173 4.350 0.000 0.000 0.191 42 E C 2.034 178.594 176.600 -0.067 0.000 0.987 42 E CA 1.564 57.934 56.400 -0.051 0.000 0.799 42 E CB -0.462 29.183 29.700 -0.092 0.000 0.752 42 E HN 0.808 nan 8.360 nan 0.000 0.449 43 I N -0.278 120.181 120.570 -0.185 0.000 2.315 43 I HA -0.093 4.077 4.170 0.000 0.000 0.248 43 I C 2.214 178.101 176.117 -0.384 0.000 1.117 43 I CA 1.751 62.936 61.300 -0.192 0.000 1.404 43 I CB -0.241 37.677 38.000 -0.136 0.000 1.071 43 I HN -0.072 nan 8.210 nan 0.000 0.419 44 A N 1.255 123.683 122.820 -0.653 0.000 1.933 44 A HA -0.247 4.073 4.320 0.000 0.000 0.218 44 A C 2.471 179.665 177.584 -0.650 0.000 1.175 44 A CA 2.130 53.438 52.037 -1.214 0.000 0.628 44 A CB -0.803 17.671 19.000 -0.877 0.000 0.814 44 A HN 0.638 nan 8.150 nan 0.000 0.444 45 K N -1.166 119.058 120.400 -0.294 0.000 2.026 45 K HA -0.228 4.093 4.320 0.000 0.000 0.208 45 K C 1.846 178.338 176.600 -0.179 0.000 1.048 45 K CA 1.913 58.101 56.287 -0.165 0.000 0.929 45 K CB -0.371 32.088 32.500 -0.068 0.000 0.713 45 K HN 0.545 nan 8.250 nan 0.000 0.439 46 H N -0.927 118.037 119.070 -0.177 0.000 2.462 46 H HA 0.022 4.578 4.556 0.000 0.000 0.292 46 H C 1.527 176.796 175.328 -0.099 0.000 1.049 46 H CA 1.466 57.447 56.048 -0.112 0.000 1.334 46 H CB 0.084 29.796 29.762 -0.084 0.000 1.404 46 H HN 0.262 nan 8.280 nan 0.000 0.544 47 C N -0.413 118.848 119.300 -0.064 0.000 2.791 47 C HA 0.385 4.845 4.460 0.000 0.000 0.270 47 C C 1.446 176.440 174.990 0.008 0.000 1.257 47 C CA 0.413 59.437 59.018 0.010 0.000 1.699 47 C CB -0.721 27.106 27.740 0.145 0.000 1.904 47 C HN 0.809 nan 8.230 nan 0.000 0.603 48 G N 2.156 110.881 108.800 -0.125 0.000 2.333 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.296 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.296 48 G C -0.400 174.543 174.900 0.070 0.000 1.059 48 G CA 0.645 45.715 45.100 -0.050 0.000 1.050 48 G HN 0.776 nan 8.290 nan 0.000 0.508 49 F N -1.899 118.084 119.950 0.053 0.000 2.613 49 F HA 0.889 5.417 4.527 0.000 0.000 0.314 49 F C -0.304 175.587 175.800 0.152 0.000 1.075 49 F CA -2.458 55.587 58.000 0.075 0.000 0.945 49 F CB 1.177 40.211 39.000 0.057 0.000 1.310 49 F HN -0.055 nan 8.300 nan 0.000 0.467 50 K N 1.725 122.395 120.400 0.449 0.000 2.098 50 K HA 0.469 4.789 4.320 0.000 0.000 0.258 50 K C -1.296 175.600 176.600 0.493 0.000 0.973 50 K CA -0.456 56.035 56.287 0.341 0.000 0.898 50 K CB 1.830 34.416 32.500 0.144 0.000 1.057 50 K HN 0.932 nan 8.250 nan 0.000 0.447 51 Y N -2.012 118.408 120.300 0.200 0.000 2.638 51 Y HA 0.536 5.086 4.550 0.000 0.000 0.335 51 Y C -1.083 174.878 175.900 0.102 0.000 1.155 51 Y CA -1.341 56.863 58.100 0.173 0.000 1.046 51 Y CB 1.454 40.083 38.460 0.282 0.000 1.303 51 Y HN 0.413 nan 8.280 nan 0.000 0.460 52 K N 2.855 123.318 120.400 0.105 0.000 2.463 52 K HA 0.556 4.877 4.320 0.000 0.000 0.255 52 K C -1.723 174.955 176.600 0.131 0.000 0.942 52 K CA -0.637 55.666 56.287 0.027 0.000 0.814 52 K CB 1.237 33.751 32.500 0.023 0.000 1.122 52 K HN 0.901 nan 8.250 nan 0.000 0.425 53 L N 3.727 125.032 121.223 0.137 0.000 2.367 53 L HA 0.280 4.620 4.340 0.000 0.000 0.275 53 L C 0.408 177.297 176.870 0.031 0.000 1.129 53 L CA -0.200 54.699 54.840 0.097 0.000 0.839 53 L CB 1.071 43.170 42.059 0.066 0.000 1.133 53 L HN 0.751 nan 8.230 nan 0.000 0.453 54 T N 0.760 115.294 114.554 -0.033 0.000 2.893 54 T HA 0.589 4.939 4.350 0.000 0.000 0.293 54 T C -0.480 174.158 174.700 -0.104 0.000 1.027 54 T CA -0.881 61.199 62.100 -0.035 0.000 0.988 54 T CB 1.728 70.594 68.868 -0.004 0.000 1.043 54 T HN 0.159 nan 8.240 nan 0.000 0.461 55 I N 3.230 123.740 120.570 -0.101 0.000 2.371 55 I HA 0.257 4.428 4.170 0.000 0.000 0.290 55 I C 1.057 177.126 176.117 -0.079 0.000 1.028 55 I CA -1.318 59.908 61.300 -0.123 0.000 1.345 55 I CB 1.033 38.972 38.000 -0.101 0.000 1.407 55 I HN 0.701 nan 8.210 nan 0.000 0.501 56 V N 7.658 127.514 119.914 -0.096 0.000 2.539 56 V HA 0.035 4.155 4.120 0.000 0.000 0.300 56 V C 1.642 177.705 176.094 -0.052 0.000 1.019 56 V CA 0.911 63.167 62.300 -0.073 0.000 1.160 56 V CB 0.713 32.476 31.823 -0.100 0.000 0.901 56 V HN 1.043 nan 8.190 nan 0.000 0.481 57 G N 5.295 114.080 108.800 -0.026 0.000 2.469 57 G HA2 -0.275 3.686 3.960 0.000 0.000 0.219 57 G HA3 -0.275 3.686 3.960 0.000 0.000 0.219 57 G C 0.860 175.752 174.900 -0.013 0.000 1.150 57 G CA 1.007 46.099 45.100 -0.014 0.000 0.763 57 G HN 1.029 nan 8.290 nan 0.000 0.561 58 D N -0.809 119.584 120.400 -0.011 0.000 2.328 58 D HA 0.243 4.883 4.640 0.000 0.000 0.221 58 D C 1.650 177.938 176.300 -0.021 0.000 1.072 58 D CA 0.395 54.392 54.000 -0.006 0.000 0.850 58 D CB -0.653 40.154 40.800 0.013 0.000 0.922 58 D HN 0.503 nan 8.370 nan 0.000 0.516 59 G N 0.376 109.145 108.800 -0.051 0.000 2.203 59 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 59 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 59 G C 0.033 174.861 174.900 -0.120 0.000 1.012 59 G CA 0.496 45.544 45.100 -0.087 0.000 0.749 59 G HN 0.485 nan 8.290 nan 0.000 0.512 60 K N -1.524 118.814 120.400 -0.103 0.000 2.208 60 K HA 0.580 4.900 4.320 0.000 0.000 0.247 60 K C 0.716 177.233 176.600 -0.140 0.000 0.953 60 K CA -1.030 55.214 56.287 -0.072 0.000 0.837 60 K CB 1.182 33.704 32.500 0.037 0.000 1.131 60 K HN 0.051 nan 8.250 nan 0.000 0.431 61 Y N 0.670 121.004 120.300 0.056 0.000 2.130 61 Y HA 0.020 4.570 4.550 0.000 0.000 0.287 61 Y C 1.181 177.136 175.900 0.091 0.000 1.124 61 Y CA 1.204 59.334 58.100 0.051 0.000 1.118 61 Y CB 0.467 38.957 38.460 0.049 0.000 0.994 61 Y HN 0.771 nan 8.280 nan 0.000 0.497 62 G N -0.767 108.209 108.800 0.294 0.000 2.177 62 G HA2 0.471 4.431 3.960 0.000 0.000 0.202 62 G HA3 0.471 4.431 3.960 0.000 0.000 0.202 62 G C -1.810 173.317 174.900 0.380 0.000 1.581 62 G CA -0.434 44.853 45.100 0.312 0.000 0.983 62 G HN 0.433 nan 8.290 nan 0.000 0.689 63 A N 2.384 125.387 122.820 0.306 0.000 2.539 63 A HA 0.931 5.252 4.320 0.000 0.000 0.296 63 A C -0.256 177.180 177.584 -0.248 0.000 1.073 63 A CA -0.831 51.261 52.037 0.092 0.000 0.700 63 A CB 1.799 20.816 19.000 0.029 0.000 1.296 63 A HN 1.041 nan 8.150 nan 0.000 0.405 64 R N 1.469 121.481 120.500 -0.813 0.000 2.229 64 R HA 0.228 4.568 4.340 0.000 0.000 0.328 64 R C -0.889 175.121 176.300 -0.484 0.000 1.009 64 R CA -0.470 54.983 56.100 -1.079 0.000 0.864 64 R CB 0.637 29.905 30.300 -1.719 0.000 1.085 64 R HN 0.829 nan 8.270 nan 0.000 0.453 65 D N 3.443 123.652 120.400 -0.318 0.000 2.417 65 D HA -0.014 4.626 4.640 0.000 0.000 0.250 65 D C 0.611 176.809 176.300 -0.171 0.000 1.166 65 D CA 0.260 54.155 54.000 -0.175 0.000 0.881 65 D CB 1.497 42.234 40.800 -0.105 0.000 1.164 65 D HN 0.707 nan 8.370 nan 0.000 0.467 66 A N 3.460 126.205 122.820 -0.124 0.000 2.015 66 A HA -0.104 4.217 4.320 0.000 0.000 0.219 66 A C 1.890 179.435 177.584 -0.065 0.000 1.163 66 A CA 2.101 54.080 52.037 -0.096 0.000 0.646 66 A CB -0.503 18.459 19.000 -0.065 0.000 0.806 66 A HN 0.742 nan 8.150 nan 0.000 0.448 67 D N -0.930 119.438 120.400 -0.053 0.000 2.144 67 D HA -0.046 4.594 4.640 0.000 0.000 0.207 67 D C 2.143 178.423 176.300 -0.034 0.000 0.970 67 D CA 2.007 55.986 54.000 -0.035 0.000 0.853 67 D CB -1.092 nan 40.800 nan 0.000 1.007 67 D HN 0.603 nan 8.370 nan 0.000 0.469 68 T N -3.415 111.115 114.554 -0.040 0.000 3.054 68 T HA 0.068 4.418 4.350 0.000 0.000 0.259 68 T C 1.165 175.848 174.700 -0.028 0.000 1.092 68 T CA 1.277 63.359 62.100 -0.030 0.000 1.121 68 T CB 0.198 69.049 68.868 -0.029 0.000 0.912 68 T HN 0.278 nan 8.240 nan 0.000 0.489 69 K N 0.261 120.620 120.400 -0.069 0.000 3.446 69 K HA -0.116 4.205 4.320 0.000 0.000 0.312 69 K C -0.096 176.457 176.600 -0.078 0.000 1.329 69 K CA 0.402 56.630 56.287 -0.097 0.000 0.935 69 K CB -2.766 29.723 32.500 -0.020 0.000 1.281 69 K HN 0.570 nan 8.250 nan 0.000 0.457 70 I N 0.776 121.325 120.570 -0.036 0.000 2.441 70 I HA 0.112 4.282 4.170 0.000 0.000 0.287 70 I C 0.678 176.840 176.117 0.075 0.000 1.049 70 I CA -0.484 60.885 61.300 0.116 0.000 1.381 70 I CB 0.351 38.389 38.000 0.064 0.000 1.409 70 I HN -0.027 nan 8.210 nan 0.000 0.523 71 W N 6.225 127.693 121.300 0.279 0.000 2.316 71 W HA 0.215 4.875 4.660 0.000 0.000 0.321 71 W C 0.388 177.027 176.519 0.200 0.000 1.203 71 W CA -0.133 57.310 57.345 0.163 0.000 1.214 71 W CB 0.629 30.096 29.460 0.012 0.000 1.169 71 W HN 0.517 nan 8.180 nan 0.000 0.561 72 N N 1.349 120.258 118.700 0.349 0.000 2.741 72 N HA 0.797 5.538 4.740 0.000 0.000 0.310 72 N C 0.470 176.106 175.510 0.211 0.000 1.295 72 N CA -0.012 53.176 53.050 0.231 0.000 0.893 72 N CB 0.219 38.784 38.487 0.130 0.000 1.247 72 N HN 0.709 nan 8.380 nan 0.000 0.596 73 G N -0.741 108.134 108.800 0.125 0.000 2.641 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 73 G C 0.605 175.535 174.900 0.050 0.000 1.315 73 G CA 0.457 45.601 45.100 0.073 0.000 0.907 73 G HN 0.682 nan 8.290 nan 0.000 0.572 74 M N -0.484 119.120 119.600 0.006 0.000 2.213 74 M HA -0.093 4.388 4.480 0.000 0.000 0.263 74 M C 2.750 179.027 176.300 -0.037 0.000 1.062 74 M CA 1.886 57.172 55.300 -0.025 0.000 1.105 74 M CB -0.515 32.060 32.600 -0.042 0.000 1.385 74 M HN 0.382 nan 8.290 nan 0.000 0.417 75 V N 0.310 120.219 119.914 -0.008 0.000 2.295 75 V HA -0.208 3.912 4.120 0.000 0.000 0.246 75 V C 2.603 178.611 176.094 -0.143 0.000 1.049 75 V CA 2.259 64.487 62.300 -0.119 0.000 1.024 75 V CB -1.683 30.096 31.823 -0.073 0.000 0.648 75 V HN 0.620 nan 8.190 nan 0.000 0.447 76 G N -0.590 108.240 108.800 0.050 0.000 2.440 76 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 76 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 76 G C 1.450 176.394 174.900 0.073 0.000 1.154 76 G CA 0.864 46.038 45.100 0.123 0.000 0.767 76 G HN 0.586 nan 8.290 nan 0.000 0.552 77 E N -0.416 119.812 120.200 0.046 0.000 2.153 77 E HA -0.071 4.279 4.350 0.000 0.000 0.194 77 E C 2.412 178.988 176.600 -0.040 0.000 0.988 77 E CA 0.400 56.818 56.400 0.031 0.000 0.811 77 E CB -0.083 29.620 29.700 0.005 0.000 0.746 77 E HN 0.276 nan 8.360 nan 0.000 0.466 78 L N 0.132 121.280 121.223 -0.125 0.000 2.068 78 L HA -0.113 4.227 4.340 0.000 0.000 0.204 78 L C 2.284 179.010 176.870 -0.241 0.000 1.076 78 L CA 1.092 55.822 54.840 -0.183 0.000 0.753 78 L CB -0.528 41.386 42.059 -0.241 0.000 0.910 78 L HN -0.023 nan 8.230 nan 0.000 0.439 79 V N -1.486 118.199 119.914 -0.381 0.000 2.407 79 V HA -0.277 3.843 4.120 0.000 0.000 0.248 79 V C 1.635 177.440 176.094 -0.481 0.000 1.055 79 V CA 1.428 63.394 62.300 -0.557 0.000 1.049 79 V CB -0.610 30.670 31.823 -0.904 0.000 0.662 79 V HN 0.392 nan 8.190 nan 0.000 0.455 80 Y N 0.240 120.520 120.300 -0.034 0.000 2.493 80 Y HA 0.476 5.026 4.550 0.000 0.000 0.275 80 Y C 1.810 177.695 175.900 -0.025 0.000 1.183 80 Y CA -0.238 57.854 58.100 -0.014 0.000 1.258 80 Y CB -0.368 38.099 38.460 0.011 0.000 1.108 80 Y HN 0.291 nan 8.280 nan 0.000 0.521 81 G N 0.358 109.182 108.800 0.039 0.000 2.179 81 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 81 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 81 G C 1.291 176.201 174.900 0.017 0.000 1.010 81 G CA 0.548 45.653 45.100 0.010 0.000 0.736 81 G HN 0.247 nan 8.290 nan 0.000 0.513 82 K N -0.408 120.012 120.400 0.033 0.000 2.365 82 K HA 0.498 4.818 4.320 0.000 0.000 0.197 82 K C 1.178 177.775 176.600 -0.005 0.000 1.042 82 K CA 1.235 57.536 56.287 0.023 0.000 0.987 82 K CB 0.239 32.766 32.500 0.045 0.000 0.779 82 K HN 1.176 nan 8.250 nan 0.000 0.484 83 A N 0.666 123.470 122.820 -0.026 0.000 2.539 83 A HA 0.452 4.772 4.320 0.000 0.000 0.296 83 A C -0.491 177.049 177.584 -0.074 0.000 1.073 83 A CA -0.668 51.342 52.037 -0.046 0.000 0.700 83 A CB 1.218 20.189 19.000 -0.050 0.000 1.296 83 A HN -0.082 nan 8.150 nan 0.000 0.405 84 D N 0.011 120.359 120.400 -0.086 0.000 2.301 84 D HA 0.198 4.838 4.640 0.000 0.000 0.206 84 D C 0.155 176.369 176.300 -0.143 0.000 0.979 84 D CA 1.206 55.133 54.000 -0.121 0.000 0.874 84 D CB 0.736 41.448 40.800 -0.147 0.000 0.968 84 D HN 0.475 nan 8.370 nan 0.000 0.510 85 I N -0.284 120.211 120.570 -0.124 0.000 2.842 85 I HA 0.427 4.597 4.170 0.000 0.000 0.297 85 I C -2.031 174.034 176.117 -0.087 0.000 1.380 85 I CA -0.829 60.400 61.300 -0.118 0.000 1.018 85 I CB 2.101 40.023 38.000 -0.130 0.000 1.311 85 I HN -0.194 nan 8.210 nan 0.000 0.439 86 A N 8.028 130.799 122.820 -0.082 0.000 2.287 86 A HA 0.781 5.101 4.320 0.000 0.000 0.317 86 A C -0.983 176.590 177.584 -0.018 0.000 1.220 86 A CA -0.456 51.547 52.037 -0.056 0.000 0.835 86 A CB 0.658 19.620 19.000 -0.063 0.000 1.180 86 A HN 0.553 nan 8.150 nan 0.000 0.500 87 I N 2.577 123.130 120.570 -0.029 0.000 2.464 87 I HA 0.593 4.763 4.170 0.000 0.000 0.277 87 I C 0.202 176.303 176.117 -0.027 0.000 1.040 87 I CA 0.013 61.289 61.300 -0.040 0.000 1.153 87 I CB 1.014 38.959 38.000 -0.093 0.000 1.274 87 I HN 0.782 nan 8.210 nan 0.000 0.469 88 A N 7.810 130.653 122.820 0.038 0.000 2.564 88 A HA 0.729 5.049 4.320 0.000 0.000 0.291 88 A C -2.793 174.737 177.584 -0.089 0.000 1.102 88 A CA -0.918 51.104 52.037 -0.026 0.000 0.660 88 A CB 1.431 20.404 19.000 -0.044 0.000 1.283 88 A HN 0.352 nan 8.150 nan 0.000 0.430 89 P HA 0.284 nan 4.420 nan 0.000 0.226 89 P C -0.840 175.824 177.300 -1.060 0.000 1.783 89 P CA 0.188 62.441 63.100 -1.413 0.000 0.980 89 P CB -0.393 30.232 31.700 -1.792 0.000 1.967 90 L N 2.003 122.976 121.223 -0.416 0.000 2.264 90 L HA 0.357 4.697 4.340 0.000 0.000 0.289 90 L C 0.041 176.945 176.870 0.056 0.000 1.044 90 L CA 0.063 54.883 54.840 -0.033 0.000 0.807 90 L CB 1.040 43.225 42.059 0.210 0.000 1.192 90 L HN -0.059 nan 8.230 nan 0.000 0.425 91 T N 6.385 120.967 114.554 0.048 0.000 2.851 91 T HA 0.353 4.703 4.350 0.000 0.000 0.298 91 T C 0.523 175.053 174.700 -0.284 0.000 0.977 91 T CA -0.028 62.068 62.100 -0.007 0.000 1.126 91 T CB 0.058 68.916 68.868 -0.016 0.000 0.916 91 T HN 0.417 nan 8.240 nan 0.000 0.529 92 I N 4.665 124.881 120.570 -0.589 0.000 2.505 92 I HA 0.182 4.352 4.170 0.000 0.000 0.287 92 I C 1.150 176.967 176.117 -0.499 0.000 1.104 92 I CA 0.073 60.722 61.300 -1.084 0.000 1.387 92 I CB -0.044 37.447 38.000 -0.848 0.000 1.404 92 I HN 0.736 nan 8.210 nan 0.000 0.528 93 T N 2.623 116.972 114.554 -0.342 0.000 2.865 93 T HA 0.333 4.683 4.350 0.000 0.000 0.294 93 T C 0.438 175.127 174.700 -0.020 0.000 1.119 93 T CA -0.900 61.133 62.100 -0.111 0.000 1.007 93 T CB 1.767 70.626 68.868 -0.014 0.000 1.225 93 T HN 0.337 nan 8.240 nan 0.000 0.515 94 L N 2.142 123.367 121.223 0.003 0.000 1.994 94 L HA 0.005 4.345 4.340 0.000 0.000 0.208 94 L C 2.707 179.627 176.870 0.082 0.000 1.071 94 L CA 2.557 57.416 54.840 0.031 0.000 0.745 94 L CB -1.032 41.033 42.059 0.011 0.000 0.892 94 L HN 0.782 nan 8.230 nan 0.000 0.431 95 V N -2.249 117.738 119.914 0.123 0.000 2.407 95 V HA -0.234 3.886 4.120 0.000 0.000 0.248 95 V C 2.578 178.811 176.094 0.231 0.000 1.055 95 V CA 1.962 64.398 62.300 0.226 0.000 1.049 95 V CB -1.090 30.914 31.823 0.303 0.000 0.662 95 V HN 0.473 nan 8.190 nan 0.000 0.455 96 R N 0.312 120.913 120.500 0.169 0.000 2.062 96 R HA -0.054 4.286 4.340 0.000 0.000 0.226 96 R C 2.431 178.759 176.300 0.047 0.000 1.125 96 R CA 1.443 57.553 56.100 0.016 0.000 0.966 96 R CB -0.377 30.072 30.300 0.248 0.000 0.861 96 R HN 0.574 nan 8.270 nan 0.000 0.433 97 E N 1.229 121.563 120.200 0.223 0.000 2.331 97 E HA -0.188 4.162 4.350 0.000 0.000 0.199 97 E C 1.214 177.839 176.600 0.042 0.000 1.008 97 E CA 1.237 57.758 56.400 0.201 0.000 0.843 97 E CB 0.109 29.914 29.700 0.175 0.000 0.761 97 E HN 0.326 nan 8.360 nan 0.000 0.507 98 E N -0.954 119.257 120.200 0.017 0.000 2.216 98 E HA -0.088 4.262 4.350 0.000 0.000 0.192 98 E C 1.780 178.338 176.600 -0.069 0.000 0.988 98 E CA 1.169 57.569 56.400 -0.001 0.000 0.834 98 E CB 0.374 30.105 29.700 0.051 0.000 0.772 98 E HN 0.376 nan 8.360 nan 0.000 0.479 99 V N -1.399 118.403 119.914 -0.187 0.000 3.635 99 V HA 0.269 4.389 4.120 0.000 0.000 0.266 99 V C 0.745 176.632 176.094 -0.345 0.000 1.316 99 V CA -0.260 61.860 62.300 -0.300 0.000 1.060 99 V CB -0.200 31.306 31.823 -0.528 0.000 0.820 99 V HN 0.103 nan 8.190 nan 0.000 0.447 100 I N -2.613 117.749 120.570 -0.348 0.000 3.042 100 I HA 0.740 4.910 4.170 0.000 0.000 0.310 100 I C -1.483 174.435 176.117 -0.332 0.000 1.117 100 I CA -0.812 60.255 61.300 -0.389 0.000 1.003 100 I CB 2.181 39.846 38.000 -0.558 0.000 1.228 100 I HN -0.184 nan 8.210 nan 0.000 0.443 101 D N 2.089 122.291 120.400 -0.329 0.000 2.193 101 D HA 0.594 5.234 4.640 0.000 0.000 0.249 101 D C -1.348 174.762 176.300 -0.317 0.000 1.034 101 D CA 0.330 54.209 54.000 -0.203 0.000 0.902 101 D CB 1.802 42.529 40.800 -0.123 0.000 1.182 101 D HN 0.319 nan 8.370 nan 0.000 0.436 102 F N 0.299 120.231 119.950 -0.029 0.000 2.556 102 F HA 0.234 4.761 4.527 0.000 0.000 0.314 102 F C 0.833 176.643 175.800 0.016 0.000 1.106 102 F CA -0.839 57.160 58.000 -0.002 0.000 0.911 102 F CB 1.579 40.575 39.000 -0.007 0.000 1.190 102 F HN 0.140 nan 8.300 nan 0.000 0.448 103 S N 2.183 118.040 115.700 0.263 0.000 2.634 103 S HA 0.432 4.903 4.470 0.000 0.000 0.261 103 S C -0.051 174.646 174.600 0.161 0.000 1.271 103 S CA -1.028 57.277 58.200 0.175 0.000 0.985 103 S CB 0.629 63.934 63.200 0.173 0.000 0.968 103 S HN 0.386 nan 8.310 nan 0.000 0.568 104 K N 1.794 122.258 120.400 0.108 0.000 2.380 104 K HA 0.243 4.563 4.320 0.000 0.000 0.267 104 K C -2.318 174.330 176.600 0.080 0.000 0.990 104 K CA -1.726 54.600 56.287 0.065 0.000 0.946 104 K CB -0.561 31.967 32.500 0.047 0.000 0.937 104 K HN 0.531 nan 8.250 nan 0.000 0.491 105 P HA -0.061 nan 4.420 nan 0.000 0.265 105 P C 0.154 177.486 177.300 0.052 0.000 1.187 105 P CA 0.284 63.351 63.100 -0.056 0.000 0.766 105 P CB 0.096 31.701 31.700 -0.157 0.000 0.820 106 F N 0.298 120.302 119.950 0.090 0.000 2.721 106 F HA 0.529 5.056 4.527 0.000 0.000 0.301 106 F C 0.565 176.439 175.800 0.123 0.000 1.096 106 F CA -0.399 57.677 58.000 0.126 0.000 1.308 106 F CB 0.233 39.348 39.000 0.192 0.000 1.086 106 F HN 0.080 nan 8.300 nan 0.000 0.587 107 M N 0.645 120.112 119.600 -0.222 0.000 2.365 107 M HA 0.448 4.928 4.480 0.000 0.000 0.287 107 M C -1.454 174.602 176.300 -0.407 0.000 1.154 107 M CA -0.329 54.827 55.300 -0.239 0.000 0.941 107 M CB 2.238 34.717 32.600 -0.202 0.000 1.704 107 M HN -0.095 nan 8.290 nan 0.000 0.479 108 S N 5.281 120.794 115.700 -0.311 0.000 2.489 108 S HA 0.884 5.354 4.470 0.000 0.000 0.291 108 S C -0.940 173.450 174.600 -0.350 0.000 1.151 108 S CA -0.790 57.224 58.200 -0.311 0.000 1.082 108 S CB 1.304 64.387 63.200 -0.195 0.000 1.019 108 S HN 0.579 nan 8.310 nan 0.000 0.492 109 L N -0.364 120.634 121.223 -0.375 0.000 2.947 109 L HA 1.026 5.367 4.340 0.000 0.000 0.272 109 L C -0.526 176.178 176.870 -0.277 0.000 1.071 109 L CA -0.828 53.812 54.840 -0.333 0.000 0.987 109 L CB 0.937 42.723 42.059 -0.454 0.000 1.577 109 L HN 0.787 nan 8.230 nan 0.000 0.373 110 G N -0.073 108.585 108.800 -0.237 0.000 2.703 110 G HA2 0.562 4.522 3.960 0.000 0.000 0.294 110 G HA3 0.562 4.522 3.960 0.000 0.000 0.294 110 G C -1.214 173.541 174.900 -0.241 0.000 1.451 110 G CA -0.791 44.167 45.100 -0.237 0.000 0.869 110 G HN 0.646 nan 8.290 nan 0.000 0.516 111 I N 1.596 121.965 120.570 -0.335 0.000 2.815 111 I HA 0.281 4.451 4.170 0.000 0.000 0.291 111 I C 1.022 176.989 176.117 -0.252 0.000 1.209 111 I CA 0.652 61.748 61.300 -0.341 0.000 1.431 111 I CB 0.912 38.557 38.000 -0.592 0.000 1.351 111 I HN 0.640 nan 8.210 nan 0.000 0.585 112 S N 6.104 121.702 115.700 -0.170 0.000 2.720 112 S HA 0.710 5.180 4.470 0.000 0.000 0.287 112 S C -0.790 173.758 174.600 -0.087 0.000 1.168 112 S CA -0.995 57.140 58.200 -0.108 0.000 0.832 112 S CB 1.701 64.861 63.200 -0.067 0.000 1.166 112 S HN 0.397 nan 8.310 nan 0.000 0.493 113 I N 1.409 121.947 120.570 -0.053 0.000 2.378 113 I HA 0.410 4.580 4.170 0.000 0.000 0.291 113 I C -0.440 175.671 176.117 -0.010 0.000 0.992 113 I CA -0.478 60.795 61.300 -0.045 0.000 1.154 113 I CB 1.734 39.705 38.000 -0.048 0.000 1.315 113 I HN 0.630 nan 8.210 nan 0.000 0.448 114 M N 8.590 128.198 119.600 0.015 0.000 2.101 114 M HA 0.562 5.042 4.480 0.000 0.000 0.340 114 M C -0.980 175.361 176.300 0.068 0.000 1.057 114 M CA -0.578 54.766 55.300 0.073 0.000 0.984 114 M CB 0.974 33.671 32.600 0.161 0.000 1.560 114 M HN 0.585 nan 8.290 nan 0.000 0.435 115 I N 1.469 122.069 120.570 0.051 0.000 2.750 115 I HA 0.559 4.729 4.170 0.000 0.000 0.308 115 I C 0.515 176.667 176.117 0.059 0.000 1.016 115 I CA -0.981 60.343 61.300 0.041 0.000 1.098 115 I CB 1.478 39.488 38.000 0.018 0.000 1.279 115 I HN 0.637 nan 8.210 nan 0.000 0.454 116 K N 3.053 123.490 120.400 0.061 0.000 1.970 116 K HA 0.015 4.335 4.320 0.000 0.000 0.225 116 K C -0.090 176.538 176.600 0.047 0.000 1.045 116 K CA 1.795 58.119 56.287 0.062 0.000 1.002 116 K CB -0.061 32.474 32.500 0.059 0.000 0.743 116 K HN 0.775 nan 8.250 nan 0.000 0.445 117 K N -3.044 117.378 120.400 0.036 0.000 2.479 117 K HA 0.257 4.578 4.320 0.000 0.000 0.320 117 K C -0.706 175.909 176.600 0.024 0.000 1.255 117 K CA 0.337 56.642 56.287 0.029 0.000 1.151 117 K CB 0.141 32.658 32.500 0.029 0.000 1.421 117 K HN 0.590 nan 8.250 nan 0.000 0.448 118 G N 1.705 110.516 108.800 0.019 0.000 2.176 118 G HA2 -0.282 3.679 3.960 0.000 0.000 0.232 118 G HA3 -0.282 3.679 3.960 0.000 0.000 0.232 118 G C 0.058 174.967 174.900 0.014 0.000 0.986 118 G CA 0.304 45.413 45.100 0.015 0.000 0.643 118 G HN 0.821 nan 8.290 nan 0.000 0.522 119 T N 0.835 115.399 114.554 0.016 0.000 2.884 119 T HA 0.541 4.891 4.350 0.000 0.000 0.298 119 T C -1.769 172.934 174.700 0.004 0.000 0.998 119 T CA -0.778 61.330 62.100 0.013 0.000 1.124 119 T CB 1.261 70.140 68.868 0.018 0.000 0.931 119 T HN 0.024 nan 8.240 nan 0.000 0.531 120 P HA 0.334 nan 4.420 nan 0.000 0.231 120 P C -1.008 176.283 177.300 -0.016 0.000 1.756 120 P CA -0.169 62.928 63.100 -0.005 0.000 0.990 120 P CB -0.515 31.183 31.700 -0.004 0.000 1.973 121 I N 0.977 121.535 120.570 -0.019 0.000 2.512 121 I HA 0.237 4.407 4.170 0.000 0.000 0.287 121 I C 1.085 177.186 176.117 -0.027 0.000 1.069 121 I CA -0.718 60.561 61.300 -0.035 0.000 1.056 121 I CB 1.599 39.567 38.000 -0.054 0.000 1.229 121 I HN 0.064 nan 8.210 nan 0.000 0.429 122 E N 3.891 124.075 120.200 -0.027 0.000 2.413 122 E HA 0.656 5.006 4.350 0.000 0.000 0.203 122 E C 0.740 177.331 176.600 -0.015 0.000 0.957 122 E CA 1.034 57.424 56.400 -0.017 0.000 0.950 122 E CB 0.859 nan 29.700 nan 0.000 0.957 122 E HN 0.900 nan 8.360 nan 0.000 0.497 123 S N -1.771 113.915 115.700 -0.023 0.000 2.703 123 S HA 0.726 5.196 4.470 0.000 0.000 0.273 123 S C 1.378 175.967 174.600 -0.019 0.000 1.178 123 S CA 0.232 58.428 58.200 -0.008 0.000 0.838 123 S CB 0.055 nan 63.200 nan 0.000 1.178 123 S HN 0.983 nan 8.310 nan 0.000 0.494 124 A N 0.065 122.910 122.820 0.042 0.000 1.902 124 A HA 0.005 4.325 4.320 0.000 0.000 0.217 124 A C 1.755 179.357 177.584 0.030 0.000 1.181 124 A CA 2.254 54.337 52.037 0.077 0.000 0.623 124 A CB -0.712 18.491 19.000 0.338 0.000 0.818 124 A HN 0.854 nan 8.150 nan 0.000 0.443 125 E N 0.144 120.364 120.200 0.034 0.000 2.130 125 E HA -0.270 4.080 4.350 0.000 0.000 0.196 125 E C 1.162 177.745 176.600 -0.029 0.000 0.998 125 E CA 1.715 58.115 56.400 0.000 0.000 0.806 125 E CB -0.231 29.464 29.700 -0.007 0.000 0.738 125 E HN 0.551 nan 8.360 nan 0.000 0.459 126 D N 0.499 120.872 120.400 -0.045 0.000 2.117 126 D HA -0.125 4.515 4.640 0.000 0.000 0.198 126 D C 2.202 178.437 176.300 -0.108 0.000 0.982 126 D CA 0.669 54.632 54.000 -0.062 0.000 0.828 126 D CB -0.360 40.406 40.800 -0.056 0.000 0.967 126 D HN 0.237 nan 8.370 nan 0.000 0.464 127 L N 1.045 122.151 121.223 -0.196 0.000 2.012 127 L HA -0.195 4.145 4.340 0.000 0.000 0.210 127 L C 2.507 179.211 176.870 -0.276 0.000 1.073 127 L CA 1.523 56.126 54.840 -0.395 0.000 0.748 127 L CB -0.566 40.991 42.059 -0.836 0.000 0.891 127 L HN 0.084 nan 8.230 nan 0.000 0.431 128 S N -0.636 114.975 115.700 -0.149 0.000 2.442 128 S HA -0.183 4.288 4.470 0.000 0.000 0.236 128 S C 1.673 176.274 174.600 0.002 0.000 1.007 128 S CA 0.906 59.108 58.200 0.004 0.000 0.965 128 S CB -0.315 62.921 63.200 0.060 0.000 0.773 128 S HN 0.414 nan 8.310 nan 0.000 0.504 129 K N 1.049 121.434 120.400 -0.025 0.000 2.404 129 K HA 0.297 4.617 4.320 0.000 0.000 0.194 129 K C 0.897 177.484 176.600 -0.023 0.000 1.023 129 K CA 0.508 56.785 56.287 -0.017 0.000 1.094 129 K CB 0.200 32.690 32.500 -0.017 0.000 0.841 129 K HN 0.629 nan 8.250 nan 0.000 0.523 130 Q N -0.717 119.062 119.800 -0.036 0.000 2.544 130 Q HA 0.589 4.930 4.340 0.000 0.000 0.291 130 Q C 0.548 176.512 176.000 -0.059 0.000 1.068 130 Q CA -0.059 55.723 55.803 -0.036 0.000 0.785 130 Q CB 0.812 nan 28.738 nan 0.000 1.481 130 Q HN 0.168 nan 8.270 nan 0.000 0.430 131 T N -1.890 112.637 114.554 -0.046 0.000 2.954 131 T HA 0.436 4.786 4.350 0.000 0.000 0.252 131 T C 1.757 176.443 174.700 -0.023 0.000 0.983 131 T CA 1.912 63.975 62.100 -0.062 0.000 0.941 131 T CB 0.043 nan 68.868 nan 0.000 1.141 131 T HN 1.050 nan 8.240 nan 0.000 0.500 132 E N 1.126 121.324 120.200 -0.004 0.000 2.058 132 E HA 0.161 4.511 4.350 0.000 0.000 0.194 132 E C 0.940 177.560 176.600 0.034 0.000 0.997 132 E CA 0.893 57.302 56.400 0.016 0.000 0.801 132 E CB -0.612 29.096 29.700 0.013 0.000 0.746 132 E HN 0.766 nan 8.360 nan 0.000 0.450 133 I N 1.134 121.724 120.570 0.034 0.000 2.301 133 I HA 0.481 4.651 4.170 0.000 0.000 0.292 133 I C 0.433 176.621 176.117 0.118 0.000 1.046 133 I CA -0.709 60.633 61.300 0.068 0.000 1.282 133 I CB 1.469 39.495 38.000 0.043 0.000 1.409 133 I HN 0.358 nan 8.210 nan 0.000 0.484 134 A N 7.308 130.219 122.820 0.151 0.000 2.371 134 A HA 0.637 4.958 4.320 0.000 0.000 0.257 134 A C -0.871 176.803 177.584 0.151 0.000 1.089 134 A CA -0.017 52.135 52.037 0.192 0.000 0.794 134 A CB 0.273 19.440 19.000 0.278 0.000 1.029 134 A HN 0.698 nan 8.150 nan 0.000 0.488 135 Y N -1.277 119.053 120.300 0.051 0.000 2.544 135 Y HA 0.762 5.312 4.550 0.000 0.000 0.342 135 Y C 0.014 175.877 175.900 -0.062 0.000 1.062 135 Y CA -0.551 57.402 58.100 -0.246 0.000 1.023 135 Y CB 0.841 39.181 38.460 -0.200 0.000 1.308 135 Y HN 1.046 nan 8.280 nan 0.000 0.457 136 G N 0.214 109.025 108.800 0.019 0.000 2.749 136 G HA2 0.639 4.599 3.960 0.000 0.000 0.300 136 G HA3 0.639 4.599 3.960 0.000 0.000 0.300 136 G C -1.278 173.777 174.900 0.258 0.000 1.352 136 G CA -0.445 44.655 45.100 0.001 0.000 0.789 136 G HN 1.126 nan 8.290 nan 0.000 0.509 137 T N -3.235 111.558 114.554 0.398 0.000 2.858 137 T HA 0.705 5.055 4.350 0.000 0.000 0.285 137 T C -0.123 174.970 174.700 0.654 0.000 1.052 137 T CA -0.428 61.974 62.100 0.503 0.000 1.009 137 T CB 1.478 70.625 68.868 0.465 0.000 1.241 137 T HN 0.506 nan 8.240 nan 0.000 0.542 138 T N 2.251 117.112 114.554 0.511 0.000 2.897 138 T HA 0.313 4.663 4.350 0.000 0.000 0.294 138 T C -0.077 174.823 174.700 0.333 0.000 1.004 138 T CA -0.378 61.987 62.100 0.442 0.000 1.106 138 T CB 0.393 69.491 68.868 0.382 0.000 0.949 138 T HN 0.544 nan 8.240 nan 0.000 0.520 139 D N 1.324 121.885 120.400 0.268 0.000 2.371 139 D HA 0.106 4.746 4.640 0.000 0.000 0.242 139 D C 0.454 176.841 176.300 0.146 0.000 1.218 139 D CA 0.145 54.231 54.000 0.143 0.000 0.945 139 D CB 0.560 41.423 40.800 0.105 0.000 1.137 139 D HN 0.638 nan 8.370 nan 0.000 0.464 140 S N -0.734 115.018 115.700 0.086 0.000 3.477 140 S HA -0.086 4.385 4.470 0.000 0.000 0.371 140 S C 0.339 175.043 174.600 0.173 0.000 0.965 140 S CA 0.565 58.830 58.200 0.108 0.000 1.239 140 S CB -1.259 62.007 63.200 0.109 0.000 0.918 140 S HN 0.774 nan 8.310 nan 0.000 0.498 141 G N 0.480 109.370 108.800 0.150 0.000 2.749 141 G HA2 0.647 4.607 3.960 0.000 0.000 0.300 141 G HA3 0.647 4.607 3.960 0.000 0.000 0.300 141 G C 0.518 175.480 174.900 0.104 0.000 1.352 141 G CA 0.013 45.203 45.100 0.151 0.000 0.789 141 G HN 0.663 nan 8.290 nan 0.000 0.509 142 S N -1.221 114.517 115.700 0.065 0.000 2.406 142 S HA -0.063 4.407 4.470 0.000 0.000 0.228 142 S C 2.014 176.655 174.600 0.068 0.000 1.020 142 S CA 2.137 60.368 58.200 0.052 0.000 0.965 142 S CB -0.419 62.788 63.200 0.011 0.000 0.798 142 S HN 0.465 nan 8.310 nan 0.000 0.488 143 T N 2.218 116.812 114.554 0.068 0.000 2.737 143 T HA -0.002 4.349 4.350 0.000 0.000 0.265 143 T C 1.752 176.635 174.700 0.306 0.000 1.038 143 T CA 1.554 63.733 62.100 0.131 0.000 1.144 143 T CB -0.286 68.633 68.868 0.084 0.000 0.866 143 T HN 0.528 nan 8.240 nan 0.000 0.434 144 K N 0.670 121.223 120.400 0.256 0.000 2.147 144 K HA -0.107 4.213 4.320 0.000 0.000 0.205 144 K C 2.264 178.916 176.600 0.087 0.000 1.049 144 K CA 1.006 57.464 56.287 0.284 0.000 0.936 144 K CB 0.093 32.689 32.500 0.159 0.000 0.722 144 K HN 0.108 nan 8.250 nan 0.000 0.446 145 E N 0.088 120.308 120.200 0.034 0.000 2.072 145 E HA -0.175 4.175 4.350 0.000 0.000 0.191 145 E C 1.684 178.209 176.600 -0.124 0.000 0.985 145 E CA 0.811 57.157 56.400 -0.090 0.000 0.801 145 E CB -0.308 29.374 29.700 -0.030 0.000 0.750 145 E HN 0.335 nan 8.360 nan 0.000 0.452 146 F N 0.567 120.414 119.950 -0.171 0.000 2.087 146 F HA -0.283 4.244 4.527 0.000 0.000 0.299 146 F C 1.978 177.538 175.800 -0.400 0.000 1.100 146 F CA 1.611 59.427 58.000 -0.306 0.000 1.226 146 F CB -0.312 38.446 39.000 -0.404 0.000 0.983 146 F HN -0.052 nan 8.300 nan 0.000 0.479 147 F N -0.000 119.971 119.950 0.036 0.000 2.367 147 F HA 0.035 4.562 4.527 0.000 0.000 0.298 147 F C 2.544 177.973 175.800 -0.619 0.000 1.094 147 F CA 1.212 59.203 58.000 -0.015 0.000 1.409 147 F CB -0.630 38.626 39.000 0.427 0.000 1.064 147 F HN -0.143 nan 8.300 nan 0.000 0.528 148 R N 1.093 120.975 120.500 -1.030 0.000 2.075 148 R HA -0.045 4.296 4.340 0.000 0.000 0.232 148 R C 2.030 177.883 176.300 -0.746 0.000 1.126 148 R CA 1.494 56.601 56.100 -1.655 0.000 0.963 148 R CB -0.174 29.398 30.300 -1.212 0.000 0.858 148 R HN 0.124 nan 8.270 nan 0.000 0.435 149 R N 0.514 120.725 120.500 -0.483 0.000 2.702 149 R HA 0.192 4.532 4.340 0.000 0.000 0.314 149 R C -0.020 176.097 176.300 -0.305 0.000 1.152 149 R CA 0.343 56.257 56.100 -0.311 0.000 1.097 149 R CB -0.105 30.049 30.300 -0.242 0.000 1.343 149 R HN 0.167 nan 8.270 nan 0.000 0.575 150 S N 0.080 115.595 115.700 -0.310 0.000 2.422 150 S HA 0.478 4.948 4.470 0.000 0.000 0.308 150 S C 1.295 175.845 174.600 -0.083 0.000 1.097 150 S CA 0.280 58.322 58.200 -0.263 0.000 1.099 150 S CB 1.203 64.211 63.200 -0.321 0.000 0.976 150 S HN 0.660 nan 8.310 nan 0.000 0.471 151 K N 4.457 124.807 120.400 -0.083 0.000 2.361 151 K HA 0.333 4.653 4.320 0.000 0.000 0.196 151 K C 0.646 177.228 176.600 -0.030 0.000 1.039 151 K CA 0.446 56.711 56.287 -0.036 0.000 1.001 151 K CB -0.606 nan 32.500 nan 0.000 0.795 151 K HN 0.846 nan 8.250 nan 0.000 0.495 152 I N 1.629 122.171 120.570 -0.047 0.000 2.587 152 I HA 0.048 4.218 4.170 0.000 0.000 0.284 152 I C 2.036 178.070 176.117 -0.138 0.000 1.134 152 I CA -0.152 61.071 61.300 -0.129 0.000 1.410 152 I CB 0.900 38.752 38.000 -0.246 0.000 1.392 152 I HN 0.416 nan 8.210 nan 0.000 0.545 153 A N 6.621 129.373 122.820 -0.114 0.000 1.900 153 A HA -0.248 4.072 4.320 0.000 0.000 0.225 153 A C 2.163 179.724 177.584 -0.038 0.000 1.414 153 A CA 2.727 54.727 52.037 -0.063 0.000 0.702 153 A CB -1.012 nan 19.000 nan 0.000 0.845 153 A HN 0.615 nan 8.150 nan 0.000 0.478 154 V N -1.110 118.712 119.914 -0.154 0.000 2.261 154 V HA -0.244 3.876 4.120 0.000 0.000 0.246 154 V C 2.396 178.612 176.094 0.204 0.000 1.047 154 V CA 2.293 64.562 62.300 -0.053 0.000 1.015 154 V CB -1.083 30.637 31.823 -0.172 0.000 0.642 154 V HN 0.560 nan 8.190 nan 0.000 0.446 155 F N 1.431 121.531 119.950 0.250 0.000 2.171 155 F HA -0.082 4.446 4.527 0.000 0.000 0.300 155 F C 2.567 178.644 175.800 0.462 0.000 1.090 155 F CA 0.889 59.141 58.000 0.420 0.000 1.293 155 F CB -1.792 37.299 39.000 0.151 0.000 1.013 155 F HN 0.373 nan 8.300 nan 0.000 0.486 156 D N 0.390 121.038 120.400 0.413 0.000 2.117 156 D HA -0.191 4.449 4.640 0.000 0.000 0.197 156 D C 2.160 178.698 176.300 0.397 0.000 0.987 156 D CA 1.568 55.786 54.000 0.363 0.000 0.829 156 D CB -0.723 nan 40.800 nan 0.000 0.961 156 D HN 0.354 nan 8.370 nan 0.000 0.460 157 K N -0.894 119.689 120.400 0.306 0.000 2.097 157 K HA -0.087 4.233 4.320 0.000 0.000 0.206 157 K C 2.389 179.204 176.600 0.359 0.000 1.049 157 K CA 1.307 57.753 56.287 0.266 0.000 0.933 157 K CB -0.235 32.376 32.500 0.185 0.000 0.717 157 K HN 0.380 nan 8.250 nan 0.000 0.442 158 M N -0.390 119.493 119.600 0.473 0.000 2.159 158 M HA -0.191 4.289 4.480 0.000 0.000 0.263 158 M C 2.052 178.685 176.300 0.554 0.000 1.063 158 M CA 1.498 57.141 55.300 0.573 0.000 1.110 158 M CB -0.409 32.552 32.600 0.602 0.000 1.374 158 M HN 0.428 nan 8.290 nan 0.000 0.411 159 W N 1.115 122.660 121.300 0.408 0.000 2.355 159 W HA -0.193 4.468 4.660 0.000 0.000 0.309 159 W C 1.707 178.358 176.519 0.220 0.000 1.206 159 W CA 1.758 59.301 57.345 0.329 0.000 1.284 159 W CB -0.380 29.293 29.460 0.354 0.000 1.145 159 W HN 0.140 nan 8.180 nan 0.000 0.502 160 T N 0.413 115.059 114.554 0.153 0.000 2.803 160 T HA -0.316 4.034 4.350 0.000 0.000 0.269 160 T C 1.257 175.909 174.700 -0.081 0.000 1.052 160 T CA 2.035 64.123 62.100 -0.020 0.000 1.136 160 T CB -0.760 68.178 68.868 0.116 0.000 0.864 160 T HN 0.422 nan 8.240 nan 0.000 0.467 161 Y N 1.437 121.684 120.300 -0.087 0.000 2.176 161 Y HA 0.032 4.582 4.550 0.000 0.000 0.291 161 Y C 2.253 177.978 175.900 -0.292 0.000 1.122 161 Y CA 1.089 59.095 58.100 -0.157 0.000 1.128 161 Y CB -0.474 37.913 38.460 -0.123 0.000 1.005 161 Y HN 0.077 nan 8.280 nan 0.000 0.509 162 M N 0.592 119.775 119.600 -0.696 0.000 2.108 162 M HA -0.199 4.281 4.480 0.000 0.000 0.261 162 M C 2.612 178.524 176.300 -0.647 0.000 1.066 162 M CA 2.287 57.072 55.300 -0.860 0.000 1.107 162 M CB -0.663 31.686 32.600 -0.419 0.000 1.356 162 M HN 0.378 nan 8.290 nan 0.000 0.406 163 R N 0.414 120.486 120.500 -0.714 0.000 2.083 163 R HA -0.103 4.238 4.340 0.000 0.000 0.237 163 R C 1.957 178.048 176.300 -0.347 0.000 1.137 163 R CA 2.419 58.117 56.100 -0.670 0.000 0.951 163 R CB -1.899 27.753 30.300 -1.080 0.000 0.851 163 R HN 0.492 nan 8.270 nan 0.000 0.434 164 S N 0.104 115.591 115.700 -0.355 0.000 2.496 164 S HA 0.396 4.867 4.470 0.000 0.000 0.224 164 S C 1.258 175.697 174.600 -0.267 0.000 0.996 164 S CA 0.107 58.163 58.200 -0.239 0.000 0.927 164 S CB -0.111 62.982 63.200 -0.178 0.000 0.774 164 S HN 0.975 nan 8.310 nan 0.000 0.524 165 A N 1.886 124.438 122.820 -0.446 0.000 2.608 165 A HA 0.167 4.487 4.320 0.000 0.000 0.239 165 A C 0.281 177.704 177.584 -0.269 0.000 1.018 165 A CA 0.539 52.282 52.037 -0.490 0.000 0.766 165 A CB -0.077 nan 19.000 nan 0.000 0.928 165 A HN 0.271 nan 8.150 nan 0.000 0.512 166 E N 2.225 122.310 120.200 -0.192 0.000 2.294 166 E HA 0.569 4.919 4.350 0.000 0.000 0.272 166 E C -2.301 174.249 176.600 -0.084 0.000 0.896 166 E CA -1.158 55.173 56.400 -0.115 0.000 0.802 166 E CB 0.778 30.428 29.700 -0.082 0.000 1.267 166 E HN 0.654 nan 8.360 nan 0.000 0.406 167 P HA 0.179 nan 4.420 nan 0.000 0.274 167 P C -0.644 176.586 177.300 -0.117 0.000 1.264 167 P CA -0.652 62.400 63.100 -0.081 0.000 0.795 167 P CB 0.477 32.134 31.700 -0.071 0.000 1.064 168 S N -0.562 115.084 115.700 -0.089 0.000 2.549 168 S HA 0.133 4.604 4.470 0.000 0.000 0.279 168 S C 0.861 175.364 174.600 -0.162 0.000 1.321 168 S CA -0.463 57.682 58.200 -0.092 0.000 1.054 168 S CB -0.083 63.136 63.200 0.032 0.000 0.899 168 S HN 0.319 nan 8.310 nan 0.000 0.497 169 V N 3.136 122.851 119.914 -0.332 0.000 3.621 169 V HA 0.468 4.588 4.120 0.000 0.000 0.285 169 V C -0.018 175.927 176.094 -0.248 0.000 1.346 169 V CA -0.232 61.904 62.300 -0.273 0.000 1.104 169 V CB -1.142 30.495 31.823 -0.311 0.000 0.913 169 V HN 0.621 nan 8.190 nan 0.000 0.432 170 F N 1.843 121.830 119.950 0.063 0.000 2.375 170 F HA 0.691 5.219 4.527 0.000 0.000 0.333 170 F C 0.327 176.175 175.800 0.080 0.000 1.104 170 F CA -0.795 57.276 58.000 0.118 0.000 1.149 170 F CB 1.590 40.648 39.000 0.097 0.000 1.190 170 F HN 0.044 nan 8.300 nan 0.000 0.533 171 V N -0.407 119.699 119.914 0.320 0.000 2.864 171 V HA 0.811 4.931 4.120 0.000 0.000 0.314 171 V C 0.546 176.755 176.094 0.191 0.000 1.073 171 V CA -0.743 61.658 62.300 0.168 0.000 0.956 171 V CB 1.109 32.969 31.823 0.062 0.000 1.023 171 V HN 0.825 nan 8.190 nan 0.000 0.435 172 R N 1.436 122.009 120.500 0.121 0.000 2.090 172 R HA 0.294 4.635 4.340 0.000 0.000 0.228 172 R C 1.215 177.599 176.300 0.141 0.000 1.110 172 R CA 1.797 57.967 56.100 0.116 0.000 0.973 172 R CB -1.107 29.234 30.300 0.068 0.000 0.869 172 R HN 1.341 nan 8.270 nan 0.000 0.440 173 T N -5.927 108.709 114.554 0.137 0.000 2.865 173 T HA 0.356 4.706 4.350 0.000 0.000 0.294 173 T C 0.854 175.682 174.700 0.212 0.000 1.119 173 T CA 0.191 62.393 62.100 0.170 0.000 1.007 173 T CB 1.672 70.603 68.868 0.106 0.000 1.225 173 T HN 0.008 nan 8.240 nan 0.000 0.515 174 T N 1.013 115.736 114.554 0.281 0.000 2.833 174 T HA 0.011 4.362 4.350 0.000 0.000 0.269 174 T C 2.339 177.165 174.700 0.209 0.000 1.054 174 T CA 1.506 63.822 62.100 0.358 0.000 1.135 174 T CB -0.775 68.306 68.868 0.355 0.000 0.869 174 T HN 0.824 nan 8.240 nan 0.000 0.466 175 A N 1.397 124.302 122.820 0.141 0.000 1.933 175 A HA -0.151 4.169 4.320 0.000 0.000 0.218 175 A C 2.203 179.800 177.584 0.021 0.000 1.175 175 A CA 1.865 53.953 52.037 0.085 0.000 0.628 175 A CB -0.555 18.487 19.000 0.071 0.000 0.814 175 A HN 0.607 nan 8.150 nan 0.000 0.444 176 E N -0.618 119.581 120.200 -0.001 0.000 2.106 176 E HA -0.090 4.260 4.350 0.000 0.000 0.192 176 E C 2.027 178.520 176.600 -0.178 0.000 0.984 176 E CA 0.924 57.286 56.400 -0.063 0.000 0.806 176 E CB -0.364 29.314 29.700 -0.036 0.000 0.750 176 E HN 0.519 nan 8.360 nan 0.000 0.458 177 G N 0.358 108.969 108.800 -0.315 0.000 2.408 177 G HA2 -0.187 3.774 3.960 0.000 0.000 0.217 177 G HA3 -0.187 3.774 3.960 0.000 0.000 0.217 177 G C 1.623 176.225 174.900 -0.496 0.000 1.150 177 G CA 0.723 45.322 45.100 -0.835 0.000 0.776 177 G HN 0.209 nan 8.290 nan 0.000 0.542 178 V N 1.488 121.292 119.914 -0.183 0.000 2.358 178 V HA -0.081 4.039 4.120 0.000 0.000 0.246 178 V C 3.308 179.407 176.094 0.008 0.000 1.047 178 V CA 1.891 64.206 62.300 0.025 0.000 1.035 178 V CB -0.702 31.190 31.823 0.116 0.000 0.658 178 V HN 0.455 nan 8.190 nan 0.000 0.452 179 A N 0.025 122.830 122.820 -0.026 0.000 1.902 179 A HA -0.274 4.046 4.320 0.000 0.000 0.217 179 A C 2.396 179.954 177.584 -0.043 0.000 1.181 179 A CA 2.159 54.181 52.037 -0.024 0.000 0.623 179 A CB -0.575 18.406 19.000 -0.033 0.000 0.818 179 A HN 0.483 nan 8.150 nan 0.000 0.443 180 R N -0.529 119.908 120.500 -0.104 0.000 2.081 180 R HA -0.086 4.254 4.340 0.000 0.000 0.235 180 R C 1.928 178.233 176.300 0.008 0.000 1.131 180 R CA 1.645 57.647 56.100 -0.163 0.000 0.960 180 R CB -0.359 29.673 30.300 -0.446 0.000 0.856 180 R HN 0.316 nan 8.270 nan 0.000 0.436 181 V N 0.865 120.868 119.914 0.149 0.000 2.295 181 V HA -0.222 3.898 4.120 0.000 0.000 0.246 181 V C 2.344 178.511 176.094 0.122 0.000 1.049 181 V CA 1.909 64.352 62.300 0.237 0.000 1.024 181 V CB -0.474 31.477 31.823 0.215 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N 0.634 121.179 120.500 0.075 0.000 2.115 182 R HA -0.135 4.205 4.340 0.000 0.000 0.230 182 R C 2.198 178.519 176.300 0.035 0.000 1.111 182 R CA 1.497 57.627 56.100 0.050 0.000 0.976 182 R CB -0.212 30.110 30.300 0.038 0.000 0.870 182 R HN 0.650 nan 8.270 nan 0.000 0.445 183 K N -0.819 119.595 120.400 0.022 0.000 2.367 183 K HA 0.182 4.502 4.320 0.000 0.000 0.194 183 K C 0.991 177.600 176.600 0.015 0.000 1.027 183 K CA 0.492 56.784 56.287 0.009 0.000 1.075 183 K CB 0.594 33.087 32.500 -0.012 0.000 0.845 183 K HN -0.171 nan 8.250 nan 0.000 0.529 184 S N 1.364 117.087 115.700 0.038 0.000 2.650 184 S HA 0.086 4.556 4.470 0.000 0.000 0.219 184 S C -0.377 174.259 174.600 0.060 0.000 0.960 184 S CA 0.002 58.235 58.200 0.055 0.000 0.925 184 S CB -0.206 63.063 63.200 0.114 0.000 0.775 184 S HN 0.330 nan 8.310 nan 0.000 0.525 185 K N 0.370 120.799 120.400 0.048 0.000 3.016 185 K HA -0.201 4.119 4.320 0.000 0.000 0.262 185 K C 0.790 177.420 176.600 0.049 0.000 1.043 185 K CA 0.714 57.025 56.287 0.041 0.000 0.761 185 K CB -2.199 30.320 32.500 0.031 0.000 1.230 185 K HN 0.541 nan 8.250 nan 0.000 0.485 186 G N -0.959 107.880 108.800 0.065 0.000 2.148 186 G HA2 -0.365 3.595 3.960 0.000 0.000 0.254 186 G HA3 -0.365 3.595 3.960 0.000 0.000 0.254 186 G C 0.654 175.598 174.900 0.073 0.000 0.981 186 G CA 0.499 45.637 45.100 0.064 0.000 0.670 186 G HN 0.214 nan 8.290 nan 0.000 0.528 187 K N -0.943 119.515 120.400 0.096 0.000 2.404 187 K HA 0.248 4.568 4.320 0.000 0.000 0.194 187 K C -0.037 176.673 176.600 0.182 0.000 1.023 187 K CA -0.086 56.266 56.287 0.108 0.000 1.094 187 K CB 0.316 32.868 32.500 0.088 0.000 0.841 187 K HN 0.577 nan 8.250 nan 0.000 0.523 188 Y N 0.309 120.640 120.300 0.052 0.000 2.346 188 Y HA 0.486 5.036 4.550 0.000 0.000 0.332 188 Y C -1.255 174.706 175.900 0.101 0.000 0.985 188 Y CA -1.343 56.800 58.100 0.073 0.000 1.112 188 Y CB 1.391 39.872 38.460 0.035 0.000 1.170 188 Y HN -0.034 nan 8.280 nan 0.000 0.447 189 A N 5.102 127.655 122.820 -0.445 0.000 2.340 189 A HA 0.648 4.968 4.320 0.000 0.000 0.331 189 A C -2.328 174.975 177.584 -0.468 0.000 1.140 189 A CA -0.539 51.330 52.037 -0.280 0.000 0.801 189 A CB 0.821 19.736 19.000 -0.140 0.000 1.234 189 A HN 0.678 nan 8.150 nan 0.000 0.469 190 Y N 1.585 121.714 120.300 -0.284 0.000 2.364 190 Y HA 0.593 5.143 4.550 0.001 0.000 0.340 190 Y C -1.090 174.791 175.900 -0.032 0.000 0.975 190 Y CA -1.443 56.574 58.100 -0.138 0.000 1.089 190 Y CB 1.433 39.935 38.460 0.070 0.000 1.192 190 Y HN 0.539 nan 8.280 nan 0.000 0.454 191 L N 8.177 129.295 121.223 -0.175 0.000 2.255 191 L HA 0.564 4.904 4.340 0.000 0.000 0.289 191 L C -0.576 176.020 176.870 -0.456 0.000 1.046 191 L CA -0.328 54.383 54.840 -0.215 0.000 0.816 191 L CB 0.434 42.463 42.059 -0.050 0.000 1.197 191 L HN 0.655 nan 8.230 nan 0.000 0.427 192 L N -0.101 120.874 121.223 -0.413 0.000 2.630 192 L HA 0.634 4.975 4.340 0.000 0.000 0.258 192 L C -0.934 175.829 176.870 -0.179 0.000 1.072 192 L CA -1.099 53.521 54.840 -0.368 0.000 0.885 192 L CB 1.905 43.640 42.059 -0.540 0.000 1.502 192 L HN 0.310 nan 8.230 nan 0.000 0.406 193 E N 0.652 120.790 120.200 -0.104 0.000 2.373 193 E HA 0.098 4.448 4.350 0.000 0.000 0.267 193 E C 0.932 177.536 176.600 0.007 0.000 1.032 193 E CA 0.426 56.790 56.400 -0.061 0.000 0.889 193 E CB 1.402 31.090 29.700 -0.020 0.000 0.984 193 E HN 0.757 nan 8.360 nan 0.000 0.425 194 S N 1.895 117.578 115.700 -0.028 0.000 2.392 194 S HA -0.299 4.171 4.470 0.000 0.000 0.232 194 S C 1.942 176.612 174.600 0.118 0.000 1.041 194 S CA 2.036 60.246 58.200 0.017 0.000 1.026 194 S CB -0.995 62.181 63.200 -0.040 0.000 0.845 194 S HN 0.735 nan 8.310 nan 0.000 0.465 195 T N 0.437 115.076 114.554 0.141 0.000 2.684 195 T HA -0.080 4.270 4.350 0.000 0.000 0.267 195 T C 1.814 176.834 174.700 0.533 0.000 1.036 195 T CA 1.711 64.006 62.100 0.324 0.000 1.148 195 T CB -0.587 68.525 68.868 0.408 0.000 0.863 195 T HN 0.380 nan 8.240 nan 0.000 0.436 196 M N 1.197 121.033 119.600 0.393 0.000 2.236 196 M HA 0.114 4.595 4.480 0.000 0.000 0.266 196 M C 2.479 178.966 176.300 0.311 0.000 1.070 196 M CA 0.812 56.328 55.300 0.360 0.000 1.137 196 M CB -0.391 32.383 32.600 0.290 0.000 1.378 196 M HN 0.163 nan 8.290 nan 0.000 0.426 197 N N 0.900 119.735 118.700 0.224 0.000 2.069 197 N HA -0.218 4.522 4.740 0.000 0.000 0.191 197 N C 1.510 177.140 175.510 0.201 0.000 1.031 197 N CA 1.897 55.052 53.050 0.175 0.000 0.852 197 N CB -0.147 38.402 38.487 0.103 0.000 1.018 197 N HN 0.571 nan 8.380 nan 0.000 0.423 198 E N -1.368 118.986 120.200 0.258 0.000 2.204 198 E HA -0.212 4.138 4.350 0.000 0.000 0.194 198 E C 1.837 178.633 176.600 0.326 0.000 0.989 198 E CA 0.689 57.270 56.400 0.302 0.000 0.824 198 E CB -0.621 29.288 29.700 0.349 0.000 0.756 198 E HN 0.534 nan 8.360 nan 0.000 0.477 199 Y N 2.171 122.592 120.300 0.200 0.000 2.130 199 Y HA -0.127 4.424 4.550 0.000 0.000 0.287 199 Y C 2.209 178.083 175.900 -0.044 0.000 1.124 199 Y CA 1.324 59.373 58.100 -0.085 0.000 1.118 199 Y CB -0.163 38.100 38.460 -0.328 0.000 0.994 199 Y HN -0.089 nan 8.280 nan 0.000 0.497 200 I N 1.027 121.597 120.570 -0.000 0.000 2.264 200 I HA -0.299 3.871 4.170 0.000 0.000 0.248 200 I C 2.374 178.449 176.117 -0.070 0.000 1.111 200 I CA 1.808 63.069 61.300 -0.065 0.000 1.382 200 I CB -1.408 36.657 38.000 0.110 0.000 1.060 200 I HN 0.446 nan 8.210 nan 0.000 0.418 201 E N 0.488 120.694 120.200 0.010 0.000 2.209 201 E HA -0.223 4.127 4.350 0.000 0.000 0.196 201 E C 1.438 178.038 176.600 -0.001 0.000 0.993 201 E CA 0.914 57.334 56.400 0.033 0.000 0.819 201 E CB 0.237 29.992 29.700 0.091 0.000 0.745 201 E HN 0.421 nan 8.360 nan 0.000 0.477 202 Q N 0.140 119.901 119.800 -0.065 0.000 2.246 202 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 202 Q C -0.244 175.649 176.000 -0.179 0.000 0.883 202 Q CA 0.210 55.966 55.803 -0.078 0.000 0.952 202 Q CB 0.712 29.423 28.738 -0.045 0.000 1.078 202 Q HN 0.109 nan 8.270 nan 0.000 0.493 203 R N 0.692 121.061 120.500 -0.218 0.000 2.562 203 R HA 0.384 4.725 4.340 0.000 0.000 0.298 203 R C -0.133 176.109 176.300 -0.096 0.000 0.961 203 R CA -0.676 55.299 56.100 -0.208 0.000 0.881 203 R CB 1.857 31.954 30.300 -0.337 0.000 1.159 203 R HN -0.038 nan 8.270 nan 0.000 0.450 204 K N 2.696 123.059 120.400 -0.062 0.000 2.494 204 K HA -0.006 4.314 4.320 0.000 0.000 0.273 204 K C -1.259 175.330 176.600 -0.019 0.000 0.970 204 K CA -0.699 55.571 56.287 -0.027 0.000 0.963 204 K CB 0.417 32.907 32.500 -0.016 0.000 0.913 204 K HN 0.352 nan 8.250 nan 0.000 0.502 205 P HA 0.004 nan 4.420 nan 0.000 0.252 205 P C -0.648 176.654 177.300 0.003 0.000 1.265 205 P CA 0.194 63.295 63.100 0.002 0.000 0.775 205 P CB -0.400 31.305 31.700 0.008 0.000 1.128 206 c N 0.896 119.494 118.600 -0.003 0.000 4.350 206 c HA -0.113 4.457 4.570 0.000 0.000 0.302 206 c C 1.147 175.245 174.090 0.014 0.000 1.390 206 c CA 0.893 57.224 56.329 0.002 0.000 2.016 206 c CB -3.144 39.368 42.510 0.004 0.000 1.271 206 c HN 0.517 nan 8.230 nan 0.000 0.760 207 D N -0.351 120.061 120.400 0.019 0.000 2.431 207 D HA 0.151 4.792 4.640 0.000 0.000 0.213 207 D C 0.555 176.877 176.300 0.037 0.000 1.130 207 D CA 0.820 54.836 54.000 0.027 0.000 0.834 207 D CB 0.065 40.881 40.800 0.026 0.000 0.985 207 D HN 0.695 nan 8.370 nan 0.000 0.504 208 T N -2.579 112.000 114.554 0.042 0.000 2.942 208 T HA 0.698 5.049 4.350 0.000 0.000 0.289 208 T C -0.208 174.524 174.700 0.054 0.000 1.044 208 T CA -0.976 61.158 62.100 0.057 0.000 1.023 208 T CB 2.514 71.429 68.868 0.079 0.000 1.123 208 T HN 0.118 nan 8.240 nan 0.000 0.512 209 M N 1.207 120.842 119.600 0.059 0.000 2.414 209 M HA 0.427 4.907 4.480 0.000 0.000 0.287 209 M C -1.706 174.626 176.300 0.053 0.000 1.181 209 M CA -0.724 54.608 55.300 0.054 0.000 0.933 209 M CB 2.312 34.936 32.600 0.040 0.000 1.732 209 M HN 0.892 nan 8.290 nan 0.000 0.486 210 K N 3.820 124.253 120.400 0.055 0.000 2.276 210 K HA 0.558 4.878 4.320 0.000 0.000 0.283 210 K C -1.203 175.413 176.600 0.026 0.000 1.044 210 K CA -0.503 55.810 56.287 0.044 0.000 0.944 210 K CB 0.775 33.307 32.500 0.054 0.000 1.012 210 K HN 0.540 nan 8.250 nan 0.000 0.472 211 V N 1.106 121.027 119.914 0.012 0.000 2.555 211 V HA 0.833 4.953 4.120 0.000 0.000 0.302 211 V C 0.259 176.352 176.094 -0.002 0.000 1.038 211 V CA 0.030 62.333 62.300 0.004 0.000 0.887 211 V CB 0.557 32.379 31.823 -0.001 0.000 0.991 211 V HN 1.108 nan 8.190 nan 0.000 0.434 212 G N 2.795 111.595 108.800 0.000 0.000 2.855 212 G HA2 0.288 4.248 3.960 0.000 0.000 0.352 212 G HA3 0.288 4.248 3.960 0.000 0.000 0.352 212 G C 0.246 175.145 174.900 -0.003 0.000 1.415 212 G CA -0.053 45.048 45.100 0.000 0.000 0.871 212 G HN 1.975 nan 8.290 nan 0.000 0.543 213 G N -0.560 108.239 108.800 -0.002 0.000 2.563 213 G HA2 0.521 4.482 3.960 0.000 0.000 0.283 213 G HA3 0.521 4.482 3.960 0.000 0.000 0.283 213 G C 0.183 175.067 174.900 -0.027 0.000 1.309 213 G CA -0.056 45.037 45.100 -0.012 0.000 1.022 213 G HN 0.862 nan 8.290 nan 0.000 0.501 214 N N -1.030 117.641 118.700 -0.048 0.000 2.503 214 N HA 0.159 4.899 4.740 0.000 0.000 0.267 214 N C 0.992 176.447 175.510 -0.093 0.000 1.214 214 N CA -0.627 52.367 53.050 -0.093 0.000 0.959 214 N CB 1.509 39.928 38.487 -0.113 0.000 1.142 214 N HN 0.119 nan 8.380 nan 0.000 0.455 215 L N 0.296 121.403 121.223 -0.193 0.000 2.375 215 L HA 0.106 4.446 4.340 0.000 0.000 0.215 215 L C 0.272 177.036 176.870 -0.175 0.000 1.108 215 L CA 1.065 55.772 54.840 -0.222 0.000 0.830 215 L CB -0.613 41.066 42.059 -0.633 0.000 0.959 215 L HN 0.673 nan 8.230 nan 0.000 0.457 216 D N -4.048 116.220 120.400 -0.220 0.000 2.692 216 D HA 0.377 5.017 4.640 0.000 0.000 0.303 216 D C -0.886 175.333 176.300 -0.135 0.000 1.278 216 D CA -0.671 53.256 54.000 -0.121 0.000 0.852 216 D CB 0.977 41.720 40.800 -0.095 0.000 1.375 216 D HN -0.276 nan 8.370 nan 0.000 0.453 217 S N -0.859 114.778 115.700 -0.106 0.000 2.707 217 S HA 0.660 5.130 4.470 0.000 0.000 0.303 217 S C -0.616 173.898 174.600 -0.144 0.000 1.132 217 S CA -0.933 57.191 58.200 -0.127 0.000 1.046 217 S CB 1.010 64.152 63.200 -0.095 0.000 1.004 217 S HN 0.581 nan 8.310 nan 0.000 0.483 218 K N 1.064 121.345 120.400 -0.199 0.000 2.175 218 K HA 0.920 5.240 4.320 0.000 0.000 0.257 218 K C -0.339 176.079 176.600 -0.302 0.000 1.026 218 K CA -1.371 54.782 56.287 -0.224 0.000 0.866 218 K CB 0.889 33.259 32.500 -0.217 0.000 1.474 218 K HN 0.563 nan 8.250 nan 0.000 0.442 219 G N -0.322 108.277 108.800 -0.336 0.000 2.690 219 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 219 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 219 G C -1.970 172.687 174.900 -0.405 0.000 1.403 219 G CA -0.564 44.284 45.100 -0.419 0.000 0.864 219 G HN 0.277 nan 8.290 nan 0.000 0.480 220 Y N -0.162 119.821 120.300 -0.529 0.000 2.334 220 Y HA 0.699 5.249 4.550 0.000 0.000 0.328 220 Y C 0.893 176.407 175.900 -0.644 0.000 1.130 220 Y CA -1.000 56.705 58.100 -0.657 0.000 1.163 220 Y CB 2.046 39.862 38.460 -1.073 0.000 1.207 220 Y HN 0.712 nan 8.280 nan 0.000 0.471 221 G N 2.411 111.209 108.800 -0.003 0.000 2.563 221 G HA2 0.613 4.573 3.960 0.000 0.000 0.302 221 G HA3 0.613 4.573 3.960 0.000 0.000 0.302 221 G C -1.309 173.970 174.900 0.631 0.000 1.301 221 G CA -0.920 44.378 45.100 0.329 0.000 0.965 221 G HN 0.554 nan 8.290 nan 0.000 0.480 222 I N 1.620 122.519 120.570 0.549 0.000 2.396 222 I HA 0.378 4.548 4.170 0.000 0.000 0.289 222 I C 0.802 177.015 176.117 0.162 0.000 1.056 222 I CA -0.245 61.243 61.300 0.313 0.000 1.365 222 I CB 1.318 39.419 38.000 0.168 0.000 1.407 222 I HN 0.495 nan 8.210 nan 0.000 0.509 223 A N 5.342 128.160 122.820 -0.003 0.000 2.312 223 A HA 0.806 5.126 4.320 0.000 0.000 0.326 223 A C -0.021 177.421 177.584 -0.236 0.000 1.172 223 A CA -0.365 51.491 52.037 -0.302 0.000 0.821 223 A CB 0.907 19.544 19.000 -0.605 0.000 1.166 223 A HN 0.721 nan 8.150 nan 0.000 0.493 224 T N 0.252 114.644 114.554 -0.270 0.000 2.903 224 T HA 0.757 5.107 4.350 0.000 0.000 0.299 224 T C -3.195 171.364 174.700 -0.234 0.000 1.093 224 T CA -1.980 59.998 62.100 -0.204 0.000 1.002 224 T CB 1.838 70.622 68.868 -0.140 0.000 1.127 224 T HN 0.432 nan 8.240 nan 0.000 0.488 225 P HA 0.234 nan 4.420 nan 0.000 0.271 225 P C -0.384 176.817 177.300 -0.165 0.000 1.216 225 P CA -0.495 62.485 63.100 -0.200 0.000 0.776 225 P CB 0.522 32.123 31.700 -0.164 0.000 0.881 226 K N 2.098 122.397 120.400 -0.169 0.000 2.543 226 K HA 0.125 4.445 4.320 0.000 0.000 0.279 226 K C 1.539 178.085 176.600 -0.091 0.000 1.001 226 K CA 1.937 58.149 56.287 -0.124 0.000 1.088 226 K CB -1.190 31.239 32.500 -0.118 0.000 0.863 226 K HN 0.819 nan 8.250 nan 0.000 0.488 227 G N 2.038 110.796 108.800 -0.071 0.000 2.155 227 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 227 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 227 G C 0.190 175.057 174.900 -0.056 0.000 0.983 227 G CA 0.557 45.624 45.100 -0.054 0.000 0.676 227 G HN 0.768 nan 8.290 nan 0.000 0.528 228 S N 0.005 115.663 115.700 -0.071 0.000 2.562 228 S HA 0.479 4.949 4.470 0.000 0.000 0.281 228 S C 1.971 176.537 174.600 -0.057 0.000 1.333 228 S CA 0.843 58.998 58.200 -0.074 0.000 1.052 228 S CB 0.852 63.994 63.200 -0.097 0.000 0.884 228 S HN 1.395 nan 8.310 nan 0.000 0.506 229 S N 4.776 120.443 115.700 -0.055 0.000 2.428 229 S HA -0.001 4.469 4.470 0.000 0.000 0.230 229 S C 1.735 176.315 174.600 -0.033 0.000 1.014 229 S CA 0.478 58.656 58.200 -0.038 0.000 0.957 229 S CB -0.495 62.684 63.200 -0.036 0.000 0.784 229 S HN 0.723 nan 8.310 nan 0.000 0.499 230 L N 1.407 122.594 121.223 -0.060 0.000 2.217 230 L HA 0.096 4.437 4.340 0.000 0.000 0.211 230 L C 2.884 179.746 176.870 -0.014 0.000 1.107 230 L CA 0.685 55.494 54.840 -0.052 0.000 0.783 230 L CB -1.266 40.710 42.059 -0.138 0.000 0.919 230 L HN 0.505 nan 8.230 nan 0.000 0.442 231 G N 0.953 109.736 108.800 -0.029 0.000 2.681 231 G HA2 -0.462 3.498 3.960 0.000 0.000 0.220 231 G HA3 -0.462 3.498 3.960 0.000 0.000 0.220 231 G C 1.269 176.177 174.900 0.015 0.000 1.210 231 G CA 1.638 46.730 45.100 -0.013 0.000 0.783 231 G HN 0.433 nan 8.290 nan 0.000 0.609 232 N N 1.124 119.834 118.700 0.015 0.000 2.036 232 N HA -0.038 4.702 4.740 0.000 0.000 0.195 232 N C 2.412 177.946 175.510 0.040 0.000 1.037 232 N CA 2.401 55.466 53.050 0.026 0.000 0.855 232 N CB -0.531 37.968 38.487 0.021 0.000 1.033 232 N HN 0.333 nan 8.380 nan 0.000 0.423 233 A N 0.227 123.078 122.820 0.051 0.000 1.902 233 A HA -0.098 4.223 4.320 0.000 0.000 0.217 233 A C 2.514 180.145 177.584 0.078 0.000 1.181 233 A CA 2.145 54.224 52.037 0.071 0.000 0.623 233 A CB -1.296 17.762 19.000 0.097 0.000 0.818 233 A HN 0.412 nan 8.150 nan 0.000 0.443 234 V N -0.700 119.266 119.914 0.087 0.000 2.407 234 V HA -0.247 3.873 4.120 0.000 0.000 0.248 234 V C 2.023 178.155 176.094 0.064 0.000 1.055 234 V CA 2.752 65.103 62.300 0.085 0.000 1.049 234 V CB -1.366 30.511 31.823 0.090 0.000 0.662 234 V HN 0.579 nan 8.190 nan 0.000 0.455 235 N N 0.899 119.636 118.700 0.062 0.000 2.120 235 N HA -0.097 4.643 4.740 0.000 0.000 0.188 235 N C 1.653 177.192 175.510 0.049 0.000 1.024 235 N CA 2.249 55.337 53.050 0.063 0.000 0.852 235 N CB -0.502 38.018 38.487 0.056 0.000 1.003 235 N HN 0.599 nan 8.380 nan 0.000 0.424 236 L N -0.489 120.758 121.223 0.041 0.000 2.156 236 L HA 0.060 4.400 4.340 0.000 0.000 0.208 236 L C 2.392 179.273 176.870 0.017 0.000 1.095 236 L CA 0.916 55.775 54.840 0.032 0.000 0.770 236 L CB -0.488 41.593 42.059 0.036 0.000 0.914 236 L HN 0.223 nan 8.230 nan 0.000 0.439 237 A N -0.238 122.589 122.820 0.012 0.000 1.930 237 A HA -0.104 4.216 4.320 0.000 0.000 0.217 237 A C 2.352 179.889 177.584 -0.078 0.000 1.175 237 A CA 1.384 53.393 52.037 -0.047 0.000 0.627 237 A CB -0.667 18.316 19.000 -0.028 0.000 0.815 237 A HN 0.154 nan 8.150 nan 0.000 0.443 238 V N 0.273 120.181 119.914 -0.011 0.000 2.295 238 V HA -0.268 3.852 4.120 0.000 0.000 0.246 238 V C 2.584 178.691 176.094 0.022 0.000 1.049 238 V CA 2.019 64.333 62.300 0.024 0.000 1.024 238 V CB -0.796 31.091 31.823 0.106 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.300 120.937 121.223 0.023 0.000 2.012 239 L HA -0.240 4.100 4.340 0.000 0.000 0.210 239 L C 2.588 179.457 176.870 -0.002 0.000 1.073 239 L CA 2.058 56.910 54.840 0.019 0.000 0.748 239 L CB -0.669 41.403 42.059 0.021 0.000 0.891 239 L HN 0.300 nan 8.230 nan 0.000 0.431 240 K N 0.599 120.983 120.400 -0.026 0.000 2.032 240 K HA -0.189 4.131 4.320 0.000 0.000 0.209 240 K C 2.166 178.724 176.600 -0.071 0.000 1.048 240 K CA 1.409 57.670 56.287 -0.043 0.000 0.927 240 K CB -0.134 32.331 32.500 -0.058 0.000 0.712 240 K HN 0.192 nan 8.250 nan 0.000 0.441 241 L N 0.902 122.051 121.223 -0.124 0.000 2.046 241 L HA -0.221 4.119 4.340 0.000 0.000 0.208 241 L C 2.388 179.242 176.870 -0.026 0.000 1.077 241 L CA 1.327 56.099 54.840 -0.113 0.000 0.747 241 L CB -0.613 41.355 42.059 -0.152 0.000 0.896 241 L HN 0.337 nan 8.230 nan 0.000 0.432 242 N N 0.349 119.053 118.700 0.006 0.000 2.106 242 N HA -0.198 4.542 4.740 0.000 0.000 0.188 242 N C 1.746 177.269 175.510 0.022 0.000 1.029 242 N CA 1.497 54.570 53.050 0.037 0.000 0.848 242 N CB 0.046 38.565 38.487 0.052 0.000 1.007 242 N HN 0.307 nan 8.380 nan 0.000 0.423 243 E N -0.276 119.930 120.200 0.011 0.000 2.150 243 E HA -0.138 4.212 4.350 0.000 0.000 0.193 243 E C 1.846 178.452 176.600 0.010 0.000 0.985 243 E CA 0.673 57.079 56.400 0.010 0.000 0.814 243 E CB -0.079 29.626 29.700 0.009 0.000 0.752 243 E HN 0.543 nan 8.360 nan 0.000 0.466 244 Q N -0.669 119.133 119.800 0.005 0.000 2.364 244 Q HA -0.053 4.287 4.340 0.000 0.000 0.207 244 Q C 1.178 177.188 176.000 0.016 0.000 0.970 244 Q CA 0.775 56.584 55.803 0.010 0.000 0.888 244 Q CB 0.339 29.079 28.738 0.004 0.000 0.951 244 Q HN 0.451 nan 8.270 nan 0.000 0.469 245 G N 0.548 109.359 108.800 0.019 0.000 2.157 245 G HA2 -0.284 3.677 3.960 0.000 0.000 0.239 245 G HA3 -0.284 3.677 3.960 0.000 0.000 0.239 245 G C 0.512 175.435 174.900 0.037 0.000 0.982 245 G CA 0.351 45.468 45.100 0.029 0.000 0.650 245 G HN 0.354 nan 8.290 nan 0.000 0.527 246 L N 0.590 121.828 121.223 0.025 0.000 2.056 246 L HA 0.222 4.562 4.340 0.000 0.000 0.207 246 L C 2.760 179.660 176.870 0.050 0.000 1.078 246 L CA 2.350 57.205 54.840 0.024 0.000 0.749 246 L CB -0.281 41.771 42.059 -0.013 0.000 0.901 246 L HN 0.373 nan 8.230 nan 0.000 0.433 247 L N -0.560 120.706 121.223 0.072 0.000 2.079 247 L HA -0.215 4.125 4.340 0.000 0.000 0.210 247 L C 2.170 179.167 176.870 0.212 0.000 1.081 247 L CA 1.312 56.250 54.840 0.165 0.000 0.752 247 L CB -0.960 41.227 42.059 0.214 0.000 0.896 247 L HN 0.348 nan 8.230 nan 0.000 0.433 248 D N 0.062 120.542 120.400 0.133 0.000 2.149 248 D HA -0.167 4.473 4.640 0.000 0.000 0.201 248 D C 2.108 178.489 176.300 0.134 0.000 0.972 248 D CA 0.952 55.021 54.000 0.116 0.000 0.835 248 D CB 0.039 40.881 40.800 0.070 0.000 0.966 248 D HN 0.313 nan 8.370 nan 0.000 0.476 249 K N 1.174 121.643 120.400 0.115 0.000 2.002 249 K HA -0.113 4.207 4.320 0.000 0.000 0.209 249 K C 2.293 178.989 176.600 0.161 0.000 1.048 249 K CA 0.782 57.133 56.287 0.107 0.000 0.930 249 K CB -0.202 32.340 32.500 0.071 0.000 0.714 249 K HN 0.089 nan 8.250 nan 0.000 0.438 250 L N 0.933 122.276 121.223 0.200 0.000 2.083 250 L HA -0.182 4.158 4.340 0.000 0.000 0.209 250 L C 2.703 179.938 176.870 0.608 0.000 1.083 250 L CA 1.375 56.415 54.840 0.334 0.000 0.752 250 L CB -0.506 41.614 42.059 0.103 0.000 0.899 250 L HN 0.246 nan 8.230 nan 0.000 0.433 251 K N 0.744 121.451 120.400 0.511 0.000 2.026 251 K HA -0.161 4.159 4.320 0.000 0.000 0.208 251 K C 1.881 178.732 176.600 0.417 0.000 1.048 251 K CA 1.551 58.047 56.287 0.348 0.000 0.929 251 K CB -0.135 32.381 32.500 0.025 0.000 0.713 251 K HN 0.206 nan 8.250 nan 0.000 0.439 252 N N 0.846 119.738 118.700 0.320 0.000 2.120 252 N HA -0.175 4.565 4.740 0.000 0.000 0.188 252 N C 1.583 177.251 175.510 0.263 0.000 1.024 252 N CA 1.244 54.493 53.050 0.331 0.000 0.852 252 N CB -0.235 38.385 38.487 0.221 0.000 1.003 252 N HN 0.344 nan 8.380 nan 0.000 0.424 253 K N 0.189 120.689 120.400 0.168 0.000 2.009 253 K HA -0.154 4.166 4.320 0.000 0.000 0.210 253 K C 1.521 178.021 176.600 -0.167 0.000 1.049 253 K CA 1.476 57.718 56.287 -0.075 0.000 0.929 253 K CB -0.185 32.182 32.500 -0.222 0.000 0.714 253 K HN 0.184 nan 8.250 nan 0.000 0.440 254 W N -1.030 120.433 121.300 0.271 0.000 3.003 254 W HA 0.071 4.731 4.660 0.000 0.000 0.257 254 W C 1.859 178.397 176.519 0.032 0.000 1.308 254 W CA -0.644 56.785 57.345 0.139 0.000 1.529 254 W CB 0.108 29.622 29.460 0.090 0.000 1.115 254 W HN 0.226 nan 8.180 nan 0.000 0.659 255 W N -2.159 119.180 121.300 0.064 0.000 2.846 255 W HA -0.009 4.652 4.660 0.001 0.000 0.273 255 W C 1.362 177.536 176.519 -0.574 0.000 1.081 255 W CA 0.820 57.996 57.345 -0.282 0.000 1.692 255 W CB -0.690 28.411 29.460 -0.598 0.000 1.106 255 W HN -0.126 nan 8.180 nan 0.000 0.577 256 Y N 0.128 120.634 120.300 0.344 0.000 2.558 256 Y HA 0.027 4.577 4.550 0.000 0.000 0.273 256 Y C 1.984 177.943 175.900 0.098 0.000 1.100 256 Y CA 0.288 58.498 58.100 0.184 0.000 1.276 256 Y CB -0.854 37.701 38.460 0.158 0.000 1.196 256 Y HN -0.226 nan 8.280 nan 0.000 0.527 257 D N 0.810 121.314 120.400 0.173 0.000 2.144 257 D HA -0.120 4.520 4.640 0.000 0.000 0.199 257 D C 1.349 177.665 176.300 0.027 0.000 0.984 257 D CA 1.377 55.421 54.000 0.074 0.000 0.834 257 D CB -0.113 40.692 40.800 0.009 0.000 0.955 257 D HN 0.306 nan 8.370 nan 0.000 0.465 258 K N 0.476 120.880 120.400 0.007 0.000 2.444 258 K HA 0.157 4.477 4.320 0.000 0.000 0.193 258 K C 1.022 177.622 176.600 -0.000 0.000 1.024 258 K CA -0.159 56.123 56.287 -0.008 0.000 1.077 258 K CB 0.497 32.992 32.500 -0.009 0.000 0.833 258 K HN -0.018 nan 8.250 nan 0.000 0.517 259 G N 2.665 111.476 108.800 0.019 0.000 2.321 259 G HA2 -0.135 3.825 3.960 0.000 0.000 0.237 259 G HA3 -0.135 3.825 3.960 0.000 0.000 0.237 259 G C 0.135 175.036 174.900 0.001 0.000 1.282 259 G CA -0.112 44.990 45.100 0.003 0.000 0.886 259 G HN 0.432 nan 8.290 nan 0.000 0.528 260 E N 0.679 120.858 120.200 -0.035 0.000 2.685 260 E HA 0.310 4.660 4.350 0.000 0.000 0.208 260 E C 0.006 176.598 176.600 -0.012 0.000 0.996 260 E CA -0.640 55.748 56.400 -0.021 0.000 1.054 260 E CB -0.010 29.670 29.700 -0.032 0.000 1.075 260 E HN 0.304 nan 8.360 nan 0.000 0.460 261 c N 0.000 118.602 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.336 56.329 0.012 0.000 1.963 261 c CB 0.000 42.516 42.510 0.011 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568