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_A 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 2.979 117.548 114.554 0.025 0.000 2.784 5 T HA 0.436 4.785 4.350 -0.000 0.000 0.291 5 T C 0.179 174.891 174.700 0.020 0.000 0.942 5 T CA 0.106 62.233 62.100 0.045 0.000 1.161 5 T CB 0.354 69.239 68.868 0.029 0.000 0.885 5 T HN 0.411 nan 8.240 nan 0.000 0.534 6 V N 5.719 125.646 119.914 0.021 0.000 2.479 6 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 6 V C 0.620 176.719 176.094 0.009 0.000 1.031 6 V CA -0.425 61.820 62.300 -0.092 0.000 1.038 6 V CB 0.663 32.236 31.823 -0.415 0.000 0.981 6 V HN 0.623 nan 8.190 nan 0.000 0.478 7 V N 6.800 126.699 119.914 -0.026 0.000 2.427 7 V HA 0.167 4.287 4.120 -0.000 0.000 0.268 7 V C 0.218 176.306 176.094 -0.010 0.000 1.046 7 V CA -0.223 62.079 62.300 0.004 0.000 0.970 7 V CB 1.303 33.118 31.823 -0.013 0.000 1.001 7 V HN 0.622 nan 8.190 nan 0.000 0.476 8 V N 4.615 124.552 119.914 0.038 0.000 2.383 8 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 8 V C 0.542 176.620 176.094 -0.028 0.000 1.036 8 V CA -0.160 62.144 62.300 0.008 0.000 0.889 8 V CB 1.607 33.466 31.823 0.061 0.000 0.985 8 V HN 0.908 nan 8.190 nan 0.000 0.459 9 T N 4.091 118.612 114.554 -0.056 0.000 2.806 9 T HA 0.553 4.902 4.350 -0.000 0.000 0.290 9 T C -0.150 174.494 174.700 -0.093 0.000 0.966 9 T CA 0.109 62.165 62.100 -0.073 0.000 1.060 9 T CB 1.125 69.952 68.868 -0.068 0.000 0.927 9 T HN 0.914 nan 8.240 nan 0.000 0.485 10 T N 3.605 118.083 114.554 -0.127 0.000 2.696 10 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 10 T C -1.567 173.020 174.700 -0.187 0.000 1.095 10 T CA -0.698 61.313 62.100 -0.149 0.000 1.026 10 T CB 1.189 69.964 68.868 -0.154 0.000 1.390 10 T HN 0.662 nan 8.240 nan 0.000 0.513 11 I N 1.339 121.787 120.570 -0.204 0.000 2.647 11 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 11 I C -1.065 174.955 176.117 -0.163 0.000 1.078 11 I CA -1.218 59.942 61.300 -0.233 0.000 1.048 11 I CB 1.683 39.432 38.000 -0.418 0.000 1.239 11 I HN 0.563 nan 8.210 nan 0.000 0.421 12 L N 6.235 127.380 121.223 -0.129 0.000 2.454 12 L HA 0.279 4.618 4.340 -0.000 0.000 0.284 12 L C -0.687 176.163 176.870 -0.034 0.000 1.139 12 L CA 0.329 55.127 54.840 -0.071 0.000 0.911 12 L CB -0.128 41.906 42.059 -0.042 0.000 1.262 12 L HN 0.511 nan 8.230 nan 0.000 0.453 13 E N 2.063 122.259 120.200 -0.008 0.000 2.317 13 E HA 0.259 4.608 4.350 -0.000 0.000 0.270 13 E C -1.025 175.578 176.600 0.006 0.000 0.899 13 E CA -0.379 56.053 56.400 0.054 0.000 0.814 13 E CB 1.379 31.163 29.700 0.141 0.000 1.296 13 E HN 0.342 nan 8.360 nan 0.000 0.404 14 S N 5.737 121.396 115.700 -0.068 0.000 2.564 14 S HA 0.240 4.710 4.470 -0.000 0.000 0.278 14 S C -1.813 172.331 174.600 -0.761 0.000 1.333 14 S CA -0.837 57.195 58.200 -0.280 0.000 1.048 14 S CB 0.963 64.131 63.200 -0.053 0.000 0.900 14 S HN 0.534 nan 8.310 nan 0.000 0.505 15 P HA 0.163 nan 4.420 nan 0.000 0.263 15 P C -0.016 176.758 177.300 -0.876 0.000 1.448 15 P CA 0.039 62.493 63.100 -1.078 0.000 0.983 15 P CB 0.016 30.892 31.700 -1.373 0.000 1.481 16 Y N 0.286 120.325 120.300 -0.436 0.000 2.153 16 Y HA -0.004 4.545 4.550 -0.000 0.000 0.289 16 Y C 1.478 177.220 175.900 -0.264 0.000 1.127 16 Y CA 1.121 59.077 58.100 -0.240 0.000 1.131 16 Y CB -0.364 38.032 38.460 -0.107 0.000 0.995 16 Y HN -0.261 nan 8.280 nan 0.000 0.505 17 V N 1.327 121.204 119.914 -0.063 0.000 2.668 17 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 17 V C -0.660 175.390 176.094 -0.073 0.000 1.071 17 V CA -0.878 61.364 62.300 -0.097 0.000 0.894 17 V CB 1.741 33.498 31.823 -0.110 0.000 1.008 17 V HN 0.097 nan 8.190 nan 0.000 0.425 18 M N 4.173 123.753 119.600 -0.033 0.000 2.531 18 M HA 0.612 5.091 4.480 -0.000 0.000 0.286 18 M C -1.033 175.327 176.300 0.098 0.000 1.232 18 M CA -0.900 54.409 55.300 0.016 0.000 0.877 18 M CB 2.349 34.937 32.600 -0.020 0.000 1.726 18 M HN 0.411 nan 8.290 nan 0.000 0.463 19 M N 2.485 122.116 119.600 0.051 0.000 2.268 19 M HA 0.221 4.701 4.480 -0.000 0.000 0.349 19 M C -0.028 176.290 176.300 0.030 0.000 1.485 19 M CA 0.384 55.652 55.300 -0.054 0.000 1.094 19 M CB -0.023 32.439 32.600 -0.231 0.000 1.843 19 M HN 0.420 nan 8.290 nan 0.000 0.460 20 K N 2.920 123.350 120.400 0.050 0.000 2.380 20 K HA 0.123 4.443 4.320 -0.000 0.000 0.267 20 K C 1.339 178.035 176.600 0.159 0.000 0.990 20 K CA 0.555 56.906 56.287 0.107 0.000 0.946 20 K CB 0.666 33.215 32.500 0.081 0.000 0.937 20 K HN 0.719 nan 8.250 nan 0.000 0.491 21 K N 1.555 122.024 120.400 0.116 0.000 2.032 21 K HA -0.265 4.054 4.320 -0.000 0.000 0.218 21 K C 1.388 178.023 176.600 0.058 0.000 1.054 21 K CA 2.702 59.044 56.287 0.092 0.000 0.941 21 K CB -1.865 nan 32.500 nan 0.000 0.720 21 K HN 0.871 nan 8.250 nan 0.000 0.449 22 N N 0.926 119.636 118.700 0.017 0.000 2.699 22 N HA 0.406 5.146 4.740 -0.000 0.000 0.317 22 N C 0.816 176.257 175.510 -0.115 0.000 1.661 22 N CA 0.512 53.518 53.050 -0.074 0.000 0.979 22 N CB -0.617 nan 38.487 nan 0.000 1.329 22 N HN 0.881 nan 8.380 nan 0.000 0.497 23 H N -2.930 116.111 119.070 -0.049 0.000 2.456 23 H HA 0.057 4.612 4.556 -0.000 0.000 0.296 23 H C 1.905 177.181 175.328 -0.087 0.000 1.079 23 H CA 1.894 57.884 56.048 -0.096 0.000 1.322 23 H CB -0.138 29.539 29.762 -0.143 0.000 1.388 23 H HN 0.492 nan 8.280 nan 0.000 0.538 24 E N 1.917 121.696 120.200 -0.702 0.000 2.333 24 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 24 E C 1.848 178.345 176.600 -0.172 0.000 1.007 24 E CA 1.451 57.617 56.400 -0.389 0.000 0.845 24 E CB -0.628 nan 29.700 nan 0.000 0.766 24 E HN 0.798 nan 8.360 nan 0.000 0.507 25 M N -0.685 118.827 119.600 -0.147 0.000 2.371 25 M HA 0.347 4.827 4.480 -0.000 0.000 0.246 25 M C 0.025 176.292 176.300 -0.056 0.000 1.103 25 M CA 0.077 55.327 55.300 -0.083 0.000 1.010 25 M CB 0.345 32.902 32.600 -0.072 0.000 1.457 25 M HN 0.119 nan 8.290 nan 0.000 0.486 26 L N -0.509 120.680 121.223 -0.056 0.000 2.286 26 L HA 0.581 4.920 4.340 -0.000 0.000 0.265 26 L C -0.560 176.286 176.870 -0.039 0.000 1.012 26 L CA -0.899 53.918 54.840 -0.039 0.000 0.818 26 L CB 1.760 43.798 42.059 -0.035 0.000 1.337 26 L HN -0.095 nan 8.230 nan 0.000 0.438 27 E N -0.868 119.312 120.200 -0.034 0.000 2.336 27 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 27 E C 0.206 176.789 176.600 -0.029 0.000 0.906 27 E CA 0.335 56.718 56.400 -0.029 0.000 0.781 27 E CB 1.861 31.550 29.700 -0.019 0.000 1.261 27 E HN 0.730 nan 8.360 nan 0.000 0.436 28 G N 2.127 110.919 108.800 -0.013 0.000 2.672 28 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.324 28 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.324 28 G C 0.834 175.767 174.900 0.054 0.000 1.286 28 G CA 0.728 45.838 45.100 0.017 0.000 1.004 28 G HN 0.603 nan 8.290 nan 0.000 0.548 29 N N 1.801 120.536 118.700 0.058 0.000 2.364 29 N HA -0.028 4.711 4.740 -0.000 0.000 0.183 29 N C 1.918 177.507 175.510 0.131 0.000 1.022 29 N CA 1.538 54.677 53.050 0.148 0.000 0.883 29 N CB -0.242 38.264 38.487 0.030 0.000 0.965 29 N HN 0.653 nan 8.380 nan 0.000 0.438 30 E N 0.585 120.806 120.200 0.034 0.000 2.478 30 E HA -0.052 4.297 4.350 -0.000 0.000 0.198 30 E C 1.473 178.049 176.600 -0.041 0.000 1.046 30 E CA 0.229 56.640 56.400 0.018 0.000 0.870 30 E CB -0.101 29.602 29.700 0.006 0.000 0.818 30 E HN 0.438 nan 8.360 nan 0.000 0.527 31 R N -0.206 120.183 120.500 -0.184 0.000 2.193 31 R HA 0.003 4.342 4.340 -0.000 0.000 0.213 31 R C 0.224 176.240 176.300 -0.472 0.000 1.055 31 R CA 0.633 56.508 56.100 -0.375 0.000 0.995 31 R CB 0.109 29.999 30.300 -0.683 0.000 0.893 31 R HN 0.145 nan 8.270 nan 0.000 0.459 32 Y N 0.446 120.771 120.300 0.043 0.000 2.528 32 Y HA 0.304 4.854 4.550 -0.000 0.000 0.335 32 Y C 0.092 176.010 175.900 0.030 0.000 1.093 32 Y CA -1.383 56.727 58.100 0.016 0.000 1.134 32 Y CB 1.207 39.665 38.460 -0.004 0.000 1.253 32 Y HN -0.019 nan 8.280 nan 0.000 0.478 33 E N 0.041 120.336 120.200 0.159 0.000 2.383 33 E HA 0.838 5.188 4.350 -0.000 0.000 0.275 33 E C -0.760 175.702 176.600 -0.230 0.000 0.918 33 E CA -1.265 55.180 56.400 0.075 0.000 0.764 33 E CB 2.685 32.500 29.700 0.191 0.000 1.252 33 E HN 0.916 nan 8.360 nan 0.000 0.449 34 G N 0.283 108.717 108.800 -0.609 0.000 2.361 34 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.305 34 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.305 34 G C -0.644 173.595 174.900 -1.102 0.000 1.367 34 G CA -0.340 43.948 45.100 -1.352 0.000 0.951 34 G HN 0.598 nan 8.290 nan 0.000 0.615 35 Y N -0.006 119.482 120.300 -1.354 0.000 2.081 35 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 35 Y C 2.977 178.827 175.900 -0.084 0.000 1.163 35 Y CA 3.161 60.996 58.100 -0.443 0.000 1.135 35 Y CB -0.442 37.968 38.460 -0.084 0.000 0.970 35 Y HN 0.544 nan 8.280 nan 0.000 0.498 36 C N -0.905 118.539 119.300 0.241 0.000 2.432 36 C HA -0.069 4.390 4.460 -0.000 0.000 0.282 36 C C 2.753 177.726 174.990 -0.029 0.000 1.388 36 C CA 0.828 59.924 59.018 0.131 0.000 1.777 36 C CB -1.202 26.635 27.740 0.161 0.000 1.882 36 C HN 0.520 nan 8.230 nan 0.000 0.520 37 V N 0.928 120.817 119.914 -0.043 0.000 2.407 37 V HA -0.136 3.983 4.120 -0.000 0.000 0.245 37 V C 2.072 178.181 176.094 0.026 0.000 1.041 37 V CA 2.015 64.323 62.300 0.013 0.000 1.040 37 V CB -0.568 31.285 31.823 0.051 0.000 0.671 37 V HN 0.433 nan 8.190 nan 0.000 0.455 38 D N 0.054 120.466 120.400 0.020 0.000 2.117 38 D HA -0.135 4.504 4.640 -0.000 0.000 0.198 38 D C 1.934 178.198 176.300 -0.060 0.000 0.982 38 D CA 1.055 55.080 54.000 0.043 0.000 0.828 38 D CB -0.263 40.614 40.800 0.129 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 0.880 122.007 121.223 -0.161 0.000 2.056 39 L HA -0.011 4.328 4.340 -0.000 0.000 0.207 39 L C 2.092 178.843 176.870 -0.199 0.000 1.078 39 L CA 1.572 56.280 54.840 -0.220 0.000 0.749 39 L CB -0.808 41.051 42.059 -0.333 0.000 0.901 39 L HN -0.030 nan 8.230 nan 0.000 0.433 40 A N -0.461 122.238 122.820 -0.202 0.000 1.902 40 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 40 A C 2.448 179.770 177.584 -0.438 0.000 1.181 40 A CA 1.851 53.694 52.037 -0.323 0.000 0.623 40 A CB -1.153 17.665 19.000 -0.304 0.000 0.818 40 A HN 0.560 nan 8.150 nan 0.000 0.443 41 A N -0.716 121.988 122.820 -0.194 0.000 1.933 41 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 41 A C 2.000 179.529 177.584 -0.092 0.000 1.175 41 A CA 1.648 53.657 52.037 -0.048 0.000 0.628 41 A CB -0.350 18.705 19.000 0.092 0.000 0.814 41 A HN 0.466 nan 8.150 nan 0.000 0.444 42 E N -0.148 120.004 120.200 -0.079 0.000 2.072 42 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 42 E C 1.997 178.596 176.600 -0.002 0.000 0.982 42 E CA 0.853 57.254 56.400 0.002 0.000 0.803 42 E CB -0.352 29.363 29.700 0.026 0.000 0.755 42 E HN 0.703 nan 8.360 nan 0.000 0.453 43 I N 1.223 121.716 120.570 -0.128 0.000 2.208 43 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 43 I C 2.446 178.338 176.117 -0.375 0.000 1.097 43 I CA 1.188 62.397 61.300 -0.151 0.000 1.363 43 I CB -0.245 37.685 38.000 -0.118 0.000 1.051 43 I HN 0.005 nan 8.210 nan 0.000 0.413 44 A N 0.435 122.872 122.820 -0.637 0.000 1.898 44 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 44 A C 2.311 179.509 177.584 -0.643 0.000 1.181 44 A CA 1.471 52.794 52.037 -1.191 0.000 0.620 44 A CB -0.382 18.153 19.000 -0.775 0.000 0.819 44 A HN 0.285 nan 8.150 nan 0.000 0.442 45 K N -1.004 119.201 120.400 -0.325 0.000 2.009 45 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 45 K C 2.020 178.449 176.600 -0.285 0.000 1.049 45 K CA 1.622 57.754 56.287 -0.258 0.000 0.929 45 K CB -0.356 31.994 32.500 -0.251 0.000 0.714 45 K HN 0.610 nan 8.250 nan 0.000 0.440 46 H N -0.740 118.227 119.070 -0.173 0.000 2.457 46 H HA -0.045 4.511 4.556 -0.000 0.000 0.294 46 H C 1.956 177.225 175.328 -0.099 0.000 1.064 46 H CA 1.056 57.036 56.048 -0.112 0.000 1.330 46 H CB 0.082 29.792 29.762 -0.087 0.000 1.395 46 H HN 0.276 nan 8.280 nan 0.000 0.541 47 C N -0.313 118.950 119.300 -0.062 0.000 2.673 47 C HA 0.264 4.724 4.460 -0.000 0.000 0.264 47 C C 1.551 176.547 174.990 0.009 0.000 1.304 47 C CA 0.525 59.550 59.018 0.012 0.000 1.727 47 C CB -0.414 27.404 27.740 0.131 0.000 1.932 47 C HN 0.779 nan 8.230 nan 0.000 0.563 48 G N 1.905 110.627 108.800 -0.131 0.000 2.324 48 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.292 48 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.292 48 G C -0.390 174.550 174.900 0.066 0.000 1.079 48 G CA 0.485 45.552 45.100 -0.054 0.000 1.026 48 G HN 0.770 nan 8.290 nan 0.000 0.506 49 F N -2.441 117.540 119.950 0.053 0.000 2.599 49 F HA 0.948 5.474 4.527 -0.000 0.000 0.311 49 F C -0.184 175.695 175.800 0.132 0.000 1.076 49 F CA -1.809 56.233 58.000 0.071 0.000 0.937 49 F CB 0.762 39.797 39.000 0.059 0.000 1.282 49 F HN 0.410 nan 8.300 nan 0.000 0.460 50 K N 1.398 122.055 120.400 0.428 0.000 2.118 50 K HA 0.726 5.046 4.320 -0.000 0.000 0.267 50 K C -1.633 175.243 176.600 0.460 0.000 0.991 50 K CA 0.003 56.474 56.287 0.307 0.000 0.916 50 K CB 0.665 33.241 32.500 0.126 0.000 1.041 50 K HN 1.112 nan 8.250 nan 0.000 0.455 51 Y N -1.813 118.620 120.300 0.221 0.000 2.625 51 Y HA 0.710 5.260 4.550 -0.000 0.000 0.338 51 Y C -0.577 175.387 175.900 0.106 0.000 1.123 51 Y CA -1.594 56.618 58.100 0.188 0.000 1.046 51 Y CB 1.832 40.479 38.460 0.312 0.000 1.299 51 Y HN 0.585 nan 8.280 nan 0.000 0.464 52 K N 2.955 123.438 120.400 0.137 0.000 2.545 52 K HA 0.520 4.839 4.320 -0.000 0.000 0.252 52 K C -1.790 174.903 176.600 0.156 0.000 0.948 52 K CA -0.544 55.774 56.287 0.051 0.000 0.827 52 K CB 1.185 33.703 32.500 0.029 0.000 1.128 52 K HN 0.899 nan 8.250 nan 0.000 0.429 53 L N 3.397 124.722 121.223 0.170 0.000 2.416 53 L HA 0.281 4.620 4.340 -0.000 0.000 0.272 53 L C -0.183 176.682 176.870 -0.009 0.000 1.161 53 L CA 0.108 55.001 54.840 0.088 0.000 0.845 53 L CB 1.329 43.408 42.059 0.034 0.000 1.119 53 L HN 0.733 nan 8.230 nan 0.000 0.464 54 T N 3.525 118.032 114.554 -0.078 0.000 2.916 54 T HA 0.476 4.826 4.350 -0.000 0.000 0.298 54 T C -0.400 174.218 174.700 -0.137 0.000 1.031 54 T CA -0.531 61.526 62.100 -0.073 0.000 0.993 54 T CB 1.961 70.814 68.868 -0.025 0.000 1.045 54 T HN 0.150 nan 8.240 nan 0.000 0.454 55 I N 2.777 123.273 120.570 -0.123 0.000 2.325 55 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 55 I C 0.926 176.992 176.117 -0.086 0.000 1.019 55 I CA -0.842 60.379 61.300 -0.132 0.000 1.302 55 I CB 0.984 38.923 38.000 -0.102 0.000 1.401 55 I HN 0.418 nan 8.210 nan 0.000 0.485 56 V N 7.716 127.569 119.914 -0.101 0.000 2.681 56 V HA 0.007 4.127 4.120 -0.000 0.000 0.306 56 V C 1.641 177.703 176.094 -0.054 0.000 1.077 56 V CA 1.033 63.287 62.300 -0.076 0.000 1.224 56 V CB 0.969 32.732 31.823 -0.100 0.000 0.879 56 V HN 1.039 nan 8.190 nan 0.000 0.494 57 G N 5.051 113.833 108.800 -0.029 0.000 2.491 57 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 57 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 57 G C 0.866 175.756 174.900 -0.016 0.000 1.180 57 G CA 0.981 46.071 45.100 -0.017 0.000 0.774 57 G HN 1.030 nan 8.290 nan 0.000 0.562 58 D N -0.485 119.907 120.400 -0.013 0.000 2.340 58 D HA 0.231 4.870 4.640 -0.000 0.000 0.220 58 D C 1.713 178.001 176.300 -0.020 0.000 1.039 58 D CA 0.560 54.556 54.000 -0.007 0.000 0.866 58 D CB -0.719 40.087 40.800 0.009 0.000 0.913 58 D HN 0.543 nan 8.370 nan 0.000 0.523 59 G N 0.200 108.970 108.800 -0.050 0.000 2.203 59 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.263 59 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.263 59 G C 0.026 174.863 174.900 -0.104 0.000 1.012 59 G CA 0.560 45.611 45.100 -0.082 0.000 0.749 59 G HN 0.503 nan 8.290 nan 0.000 0.512 60 K N -1.685 118.663 120.400 -0.088 0.000 2.166 60 K HA 0.607 4.927 4.320 -0.000 0.000 0.245 60 K C 0.634 177.162 176.600 -0.119 0.000 0.967 60 K CA -1.066 55.196 56.287 -0.042 0.000 0.863 60 K CB 1.160 33.689 32.500 0.048 0.000 1.107 60 K HN 0.020 nan 8.250 nan 0.000 0.436 61 Y N 0.503 120.831 120.300 0.048 0.000 2.206 61 Y HA 0.077 4.626 4.550 -0.000 0.000 0.292 61 Y C 1.093 177.041 175.900 0.080 0.000 1.123 61 Y CA 1.104 59.227 58.100 0.039 0.000 1.142 61 Y CB 0.567 39.045 38.460 0.030 0.000 1.006 61 Y HN 0.794 nan 8.280 nan 0.000 0.518 62 G N -0.649 108.316 108.800 0.276 0.000 2.404 62 G HA2 0.469 4.429 3.960 -0.000 0.000 0.230 62 G HA3 0.469 4.429 3.960 -0.000 0.000 0.230 62 G C -1.762 173.356 174.900 0.363 0.000 1.516 62 G CA -0.486 44.792 45.100 0.296 0.000 1.026 62 G HN 0.430 nan 8.290 nan 0.000 0.660 63 A N 2.441 125.452 122.820 0.317 0.000 2.549 63 A HA 0.922 5.242 4.320 -0.000 0.000 0.297 63 A C -0.222 177.244 177.584 -0.196 0.000 1.061 63 A CA -0.763 51.355 52.037 0.135 0.000 0.690 63 A CB 1.770 20.797 19.000 0.045 0.000 1.287 63 A HN 1.076 nan 8.150 nan 0.000 0.402 64 R N 1.378 121.387 120.500 -0.817 0.000 2.297 64 R HA 0.239 4.579 4.340 -0.000 0.000 0.308 64 R C -1.008 175.002 176.300 -0.484 0.000 1.029 64 R CA -0.428 55.016 56.100 -1.093 0.000 0.929 64 R CB 0.688 29.971 30.300 -1.693 0.000 1.046 64 R HN 0.793 nan 8.270 nan 0.000 0.461 65 D N 3.645 123.853 120.400 -0.320 0.000 2.338 65 D HA 0.075 4.715 4.640 -0.000 0.000 0.255 65 D C -0.805 175.393 176.300 -0.171 0.000 1.237 65 D CA -0.048 53.844 54.000 -0.180 0.000 0.883 65 D CB 0.991 41.725 40.800 -0.111 0.000 1.087 65 D HN 0.611 nan 8.370 nan 0.000 0.485 66 A N 3.464 126.201 122.820 -0.138 0.000 2.484 66 A HA 0.480 4.800 4.320 -0.000 0.000 0.268 66 A C 1.073 178.615 177.584 -0.069 0.000 1.114 66 A CA 1.024 52.998 52.037 -0.103 0.000 0.780 66 A CB -0.340 18.615 19.000 -0.075 0.000 1.061 66 A HN 0.906 nan 8.150 nan 0.000 0.505 67 D N 0.862 121.226 120.400 -0.061 0.000 2.501 67 D HA -0.235 4.405 4.640 -0.000 0.000 0.254 67 D C 1.498 177.774 176.300 -0.040 0.000 0.691 67 D CA 1.220 55.196 54.000 -0.040 0.000 1.681 67 D CB -1.664 nan 40.800 nan 0.000 1.348 67 D HN 0.913 nan 8.370 nan 0.000 0.707 68 T N -0.234 114.290 114.554 -0.049 0.000 2.951 68 T HA 0.054 4.404 4.350 -0.000 0.000 0.268 68 T C 1.209 175.884 174.700 -0.043 0.000 1.073 68 T CA 2.392 64.467 62.100 -0.042 0.000 1.134 68 T CB -0.359 68.481 68.868 -0.046 0.000 0.884 68 T HN 0.716 nan 8.240 nan 0.000 0.479 69 K N -0.009 120.345 120.400 -0.076 0.000 3.426 69 K HA -0.158 4.162 4.320 -0.000 0.000 0.315 69 K C -0.015 176.533 176.600 -0.087 0.000 1.293 69 K CA 0.569 56.797 56.287 -0.099 0.000 0.955 69 K CB -2.528 29.953 32.500 -0.031 0.000 1.238 69 K HN 0.497 nan 8.250 nan 0.000 0.441 70 I N 0.649 121.188 120.570 -0.052 0.000 2.395 70 I HA 0.111 4.280 4.170 -0.000 0.000 0.289 70 I C 0.719 176.866 176.117 0.051 0.000 1.023 70 I CA -0.570 60.774 61.300 0.074 0.000 1.350 70 I CB 0.350 38.354 38.000 0.007 0.000 1.409 70 I HN -0.044 nan 8.210 nan 0.000 0.507 71 W N 6.426 127.896 121.300 0.284 0.000 2.266 71 W HA 0.161 4.820 4.660 -0.000 0.000 0.317 71 W C 0.515 177.157 176.519 0.205 0.000 1.310 71 W CA -0.104 57.357 57.345 0.194 0.000 1.207 71 W CB 0.517 30.037 29.460 0.100 0.000 1.199 71 W HN 0.539 nan 8.180 nan 0.000 0.544 72 N N 1.808 120.712 118.700 0.339 0.000 2.741 72 N HA 0.791 5.531 4.740 -0.000 0.000 0.310 72 N C 0.549 176.187 175.510 0.214 0.000 1.295 72 N CA 0.045 53.227 53.050 0.221 0.000 0.893 72 N CB 0.187 38.743 38.487 0.116 0.000 1.247 72 N HN 0.687 nan 8.380 nan 0.000 0.596 73 G N -0.716 108.159 108.800 0.126 0.000 2.601 73 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 73 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 73 G C 0.624 175.556 174.900 0.054 0.000 1.294 73 G CA 0.492 45.638 45.100 0.076 0.000 0.912 73 G HN 0.668 nan 8.290 nan 0.000 0.574 74 M N -0.575 119.031 119.600 0.009 0.000 2.159 74 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 74 M C 2.827 179.112 176.300 -0.025 0.000 1.063 74 M CA 1.987 57.273 55.300 -0.023 0.000 1.110 74 M CB -0.561 32.010 32.600 -0.048 0.000 1.374 74 M HN 0.398 nan 8.290 nan 0.000 0.411 75 V N 0.472 120.388 119.914 0.003 0.000 2.282 75 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 75 V C 2.582 178.617 176.094 -0.099 0.000 1.057 75 V CA 2.311 64.552 62.300 -0.098 0.000 1.032 75 V CB -1.770 30.017 31.823 -0.061 0.000 0.645 75 V HN 0.649 nan 8.190 nan 0.000 0.447 76 G N -0.651 108.205 108.800 0.094 0.000 2.440 76 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 76 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 76 G C 1.438 176.423 174.900 0.141 0.000 1.154 76 G CA 0.910 46.133 45.100 0.204 0.000 0.767 76 G HN 0.597 nan 8.290 nan 0.000 0.552 77 E N -0.375 119.870 120.200 0.075 0.000 2.153 77 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 77 E C 2.415 178.997 176.600 -0.029 0.000 0.988 77 E CA 0.375 56.801 56.400 0.043 0.000 0.811 77 E CB -0.083 29.622 29.700 0.009 0.000 0.746 77 E HN 0.273 nan 8.360 nan 0.000 0.466 78 L N 0.179 121.339 121.223 -0.105 0.000 2.044 78 L HA -0.117 4.222 4.340 -0.000 0.000 0.205 78 L C 2.329 179.065 176.870 -0.223 0.000 1.075 78 L CA 1.104 55.842 54.840 -0.170 0.000 0.747 78 L CB -0.718 41.202 42.059 -0.232 0.000 0.903 78 L HN -0.027 nan 8.230 nan 0.000 0.435 79 V N -1.330 118.382 119.914 -0.336 0.000 2.287 79 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 79 V C 1.921 177.701 176.094 -0.524 0.000 1.053 79 V CA 1.622 63.605 62.300 -0.529 0.000 1.027 79 V CB -0.697 30.644 31.823 -0.804 0.000 0.646 79 V HN 0.386 nan 8.190 nan 0.000 0.447 80 Y N 0.449 120.732 120.300 -0.028 0.000 2.471 80 Y HA 0.430 4.979 4.550 -0.000 0.000 0.286 80 Y C 1.826 177.712 175.900 -0.024 0.000 1.188 80 Y CA 0.165 58.259 58.100 -0.010 0.000 1.286 80 Y CB -0.482 37.986 38.460 0.013 0.000 1.072 80 Y HN 0.336 nan 8.280 nan 0.000 0.517 81 G N 0.110 108.918 108.800 0.012 0.000 2.160 81 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.251 81 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.251 81 G C 1.281 176.187 174.900 0.010 0.000 1.008 81 G CA 0.442 45.539 45.100 -0.004 0.000 0.724 81 G HN 0.216 nan 8.290 nan 0.000 0.514 82 K N -0.340 120.076 120.400 0.026 0.000 2.305 82 K HA 0.491 4.811 4.320 -0.000 0.000 0.199 82 K C 1.343 177.936 176.600 -0.011 0.000 1.047 82 K CA 1.330 57.627 56.287 0.018 0.000 0.976 82 K CB 0.087 32.609 32.500 0.037 0.000 0.765 82 K HN 1.125 nan 8.250 nan 0.000 0.474 83 A N 0.541 123.341 122.820 -0.032 0.000 2.479 83 A HA 0.474 4.794 4.320 -0.000 0.000 0.296 83 A C -0.399 177.137 177.584 -0.079 0.000 1.121 83 A CA -0.633 51.373 52.037 -0.051 0.000 0.743 83 A CB 1.176 20.143 19.000 -0.055 0.000 1.323 83 A HN -0.046 nan 8.150 nan 0.000 0.415 84 D N -0.242 120.101 120.400 -0.095 0.000 2.355 84 D HA 0.237 4.877 4.640 -0.000 0.000 0.206 84 D C -0.003 176.205 176.300 -0.153 0.000 1.010 84 D CA 1.038 54.960 54.000 -0.130 0.000 0.875 84 D CB 0.857 41.563 40.800 -0.157 0.000 0.966 84 D HN 0.450 nan 8.370 nan 0.000 0.512 85 I N -0.250 120.240 120.570 -0.134 0.000 2.882 85 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 85 I C -2.075 173.983 176.117 -0.097 0.000 1.462 85 I CA -0.791 60.432 61.300 -0.129 0.000 1.000 85 I CB 2.109 40.023 38.000 -0.144 0.000 1.340 85 I HN -0.196 nan 8.210 nan 0.000 0.462 86 A N 7.591 130.358 122.820 -0.089 0.000 2.318 86 A HA 0.817 5.137 4.320 -0.000 0.000 0.317 86 A C -1.139 176.428 177.584 -0.027 0.000 1.159 86 A CA -0.410 51.589 52.037 -0.064 0.000 0.799 86 A CB 0.828 19.787 19.000 -0.068 0.000 1.194 86 A HN 0.544 nan 8.150 nan 0.000 0.479 87 I N 2.495 123.041 120.570 -0.040 0.000 2.495 87 I HA 0.596 4.766 4.170 -0.000 0.000 0.277 87 I C 0.182 176.277 176.117 -0.037 0.000 1.045 87 I CA 0.047 61.319 61.300 -0.048 0.000 1.135 87 I CB 1.226 39.165 38.000 -0.101 0.000 1.241 87 I HN 0.801 nan 8.210 nan 0.000 0.469 88 A N 7.461 130.292 122.820 0.017 0.000 2.564 88 A HA 0.757 5.076 4.320 -0.000 0.000 0.291 88 A C -2.822 174.676 177.584 -0.143 0.000 1.102 88 A CA -0.983 51.019 52.037 -0.058 0.000 0.660 88 A CB 1.437 20.391 19.000 -0.077 0.000 1.283 88 A HN 0.326 nan 8.150 nan 0.000 0.430 89 P HA 0.297 nan 4.420 nan 0.000 0.230 89 P C -0.927 175.710 177.300 -1.104 0.000 1.791 89 P CA 0.197 62.430 63.100 -1.445 0.000 1.020 89 P CB -0.321 30.322 31.700 -1.761 0.000 1.977 90 L N 2.337 123.274 121.223 -0.475 0.000 2.272 90 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 90 L C 0.092 176.965 176.870 0.006 0.000 1.032 90 L CA 0.020 54.820 54.840 -0.067 0.000 0.810 90 L CB 1.124 43.300 42.059 0.194 0.000 1.205 90 L HN -0.031 nan 8.230 nan 0.000 0.422 91 T N 6.338 120.893 114.554 0.001 0.000 2.870 91 T HA 0.329 4.679 4.350 -0.000 0.000 0.300 91 T C 0.537 175.056 174.700 -0.302 0.000 0.989 91 T CA 0.030 62.113 62.100 -0.028 0.000 1.139 91 T CB 0.023 68.870 68.868 -0.035 0.000 0.920 91 T HN 0.400 nan 8.240 nan 0.000 0.537 92 I N 4.731 124.939 120.570 -0.603 0.000 2.494 92 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 92 I C 1.157 176.991 176.117 -0.473 0.000 1.106 92 I CA 0.004 60.652 61.300 -1.087 0.000 1.369 92 I CB -0.070 37.430 38.000 -0.832 0.000 1.410 92 I HN 0.722 nan 8.210 nan 0.000 0.523 93 T N 2.623 117.004 114.554 -0.288 0.000 2.887 93 T HA 0.344 4.693 4.350 -0.000 0.000 0.292 93 T C 0.468 175.175 174.700 0.012 0.000 1.087 93 T CA -0.900 61.153 62.100 -0.078 0.000 1.009 93 T CB 1.874 70.745 68.868 0.005 0.000 1.203 93 T HN 0.356 nan 8.240 nan 0.000 0.518 94 L N 2.255 123.493 121.223 0.024 0.000 1.994 94 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 94 L C 2.685 179.611 176.870 0.093 0.000 1.071 94 L CA 2.542 57.411 54.840 0.048 0.000 0.745 94 L CB -0.987 41.089 42.059 0.028 0.000 0.892 94 L HN 0.776 nan 8.230 nan 0.000 0.431 95 V N -2.279 117.714 119.914 0.131 0.000 2.568 95 V HA -0.229 3.890 4.120 -0.000 0.000 0.253 95 V C 2.549 178.781 176.094 0.229 0.000 1.072 95 V CA 1.986 64.422 62.300 0.227 0.000 1.084 95 V CB -1.123 30.879 31.823 0.298 0.000 0.676 95 V HN 0.490 nan 8.190 nan 0.000 0.469 96 R N 0.331 120.928 120.500 0.162 0.000 2.080 96 R HA 0.008 4.347 4.340 -0.000 0.000 0.222 96 R C 2.438 178.755 176.300 0.027 0.000 1.107 96 R CA 1.322 57.427 56.100 0.009 0.000 0.980 96 R CB -0.303 30.136 30.300 0.232 0.000 0.879 96 R HN 0.619 nan 8.270 nan 0.000 0.439 97 E N 1.133 121.455 120.200 0.202 0.000 2.333 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 97 E C 1.127 177.743 176.600 0.028 0.000 1.007 97 E CA 0.954 57.459 56.400 0.175 0.000 0.845 97 E CB 0.214 30.041 29.700 0.211 0.000 0.766 97 E HN 0.329 nan 8.360 nan 0.000 0.507 98 E N -0.733 119.474 120.200 0.012 0.000 2.358 98 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 98 E C 1.702 178.261 176.600 -0.069 0.000 1.010 98 E CA 1.099 57.498 56.400 -0.002 0.000 0.856 98 E CB 0.530 30.261 29.700 0.052 0.000 0.795 98 E HN 0.337 nan 8.360 nan 0.000 0.504 99 V N -1.686 118.117 119.914 -0.185 0.000 3.612 99 V HA 0.288 4.408 4.120 -0.000 0.000 0.268 99 V C 0.645 176.527 176.094 -0.353 0.000 1.365 99 V CA -0.362 61.757 62.300 -0.302 0.000 1.044 99 V CB -0.216 31.285 31.823 -0.536 0.000 0.820 99 V HN 0.113 nan 8.190 nan 0.000 0.444 100 I N -2.782 117.578 120.570 -0.351 0.000 3.074 100 I HA 0.738 4.908 4.170 -0.000 0.000 0.310 100 I C -1.644 174.268 176.117 -0.343 0.000 1.153 100 I CA -0.781 60.283 61.300 -0.392 0.000 0.993 100 I CB 2.309 39.980 38.000 -0.548 0.000 1.237 100 I HN -0.196 nan 8.210 nan 0.000 0.443 101 D N 2.252 122.452 120.400 -0.333 0.000 2.193 101 D HA 0.579 5.219 4.640 -0.000 0.000 0.249 101 D C -1.307 174.808 176.300 -0.310 0.000 1.034 101 D CA 0.314 54.189 54.000 -0.209 0.000 0.902 101 D CB 1.894 42.619 40.800 -0.125 0.000 1.182 101 D HN 0.302 nan 8.370 nan 0.000 0.436 102 F N 0.318 120.252 119.950 -0.027 0.000 2.551 102 F HA 0.240 4.766 4.527 -0.000 0.000 0.316 102 F C 0.980 176.791 175.800 0.018 0.000 1.089 102 F CA -0.814 57.186 58.000 0.001 0.000 0.915 102 F CB 1.580 40.580 39.000 0.001 0.000 1.186 102 F HN 0.149 nan 8.300 nan 0.000 0.456 103 S N 2.093 117.956 115.700 0.271 0.000 2.641 103 S HA 0.431 4.901 4.470 -0.000 0.000 0.261 103 S C -0.011 174.688 174.600 0.166 0.000 1.257 103 S CA -0.986 57.321 58.200 0.177 0.000 0.983 103 S CB 0.610 63.916 63.200 0.178 0.000 0.990 103 S HN 0.388 nan 8.310 nan 0.000 0.572 104 K N 1.663 122.129 120.400 0.111 0.000 2.230 104 K HA 0.302 4.622 4.320 -0.000 0.000 0.253 104 K C -2.342 174.309 176.600 0.085 0.000 1.008 104 K CA -1.881 54.447 56.287 0.069 0.000 0.910 104 K CB -0.506 32.022 32.500 0.046 0.000 0.994 104 K HN 0.536 nan 8.250 nan 0.000 0.495 105 P HA -0.021 nan 4.420 nan 0.000 0.268 105 P C 0.133 177.469 177.300 0.061 0.000 1.204 105 P CA 0.173 63.250 63.100 -0.038 0.000 0.768 105 P CB 0.119 31.727 31.700 -0.154 0.000 0.842 106 F N 0.885 120.881 119.950 0.076 0.000 2.731 106 F HA 0.518 5.045 4.527 -0.000 0.000 0.298 106 F C 0.534 176.404 175.800 0.115 0.000 1.106 106 F CA -0.402 57.665 58.000 0.112 0.000 1.329 106 F CB 0.206 39.310 39.000 0.175 0.000 1.100 106 F HN 0.091 nan 8.300 nan 0.000 0.592 107 M N 0.639 120.048 119.600 -0.318 0.000 2.365 107 M HA 0.483 4.963 4.480 -0.000 0.000 0.287 107 M C -1.530 174.498 176.300 -0.452 0.000 1.154 107 M CA -0.299 54.815 55.300 -0.311 0.000 0.941 107 M CB 2.153 34.540 32.600 -0.354 0.000 1.704 107 M HN -0.100 nan 8.290 nan 0.000 0.479 108 S N 5.350 120.849 115.700 -0.334 0.000 2.451 108 S HA 0.878 5.348 4.470 -0.000 0.000 0.301 108 S C -0.968 173.423 174.600 -0.349 0.000 1.116 108 S CA -0.795 57.209 58.200 -0.326 0.000 1.093 108 S CB 1.238 64.316 63.200 -0.204 0.000 1.017 108 S HN 0.584 nan 8.310 nan 0.000 0.482 109 L N 0.009 121.003 121.223 -0.382 0.000 2.786 109 L HA 1.057 5.397 4.340 -0.000 0.000 0.259 109 L C -0.317 176.387 176.870 -0.277 0.000 1.099 109 L CA -0.858 53.786 54.840 -0.327 0.000 0.995 109 L CB 0.732 42.540 42.059 -0.419 0.000 1.580 109 L HN 0.780 nan 8.230 nan 0.000 0.373 110 G N -0.337 108.318 108.800 -0.242 0.000 2.632 110 G HA2 0.536 4.496 3.960 -0.000 0.000 0.292 110 G HA3 0.536 4.496 3.960 -0.000 0.000 0.292 110 G C -1.317 173.433 174.900 -0.249 0.000 1.465 110 G CA -0.793 44.157 45.100 -0.250 0.000 0.824 110 G HN 0.631 nan 8.290 nan 0.000 0.509 111 I N 1.380 121.741 120.570 -0.348 0.000 2.752 111 I HA 0.336 4.505 4.170 -0.000 0.000 0.287 111 I C 0.984 176.957 176.117 -0.242 0.000 1.188 111 I CA 0.531 61.626 61.300 -0.342 0.000 1.427 111 I CB 1.065 38.712 38.000 -0.589 0.000 1.365 111 I HN 0.666 nan 8.210 nan 0.000 0.585 112 S N 5.731 121.333 115.700 -0.163 0.000 2.671 112 S HA 0.699 5.169 4.470 -0.000 0.000 0.277 112 S C -0.840 173.715 174.600 -0.076 0.000 1.165 112 S CA -0.999 57.142 58.200 -0.099 0.000 0.822 112 S CB 1.637 64.801 63.200 -0.061 0.000 1.150 112 S HN 0.394 nan 8.310 nan 0.000 0.479 113 I N 1.594 122.139 120.570 -0.041 0.000 2.354 113 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 113 I C -0.260 175.858 176.117 0.003 0.000 0.989 113 I CA -0.494 60.788 61.300 -0.030 0.000 1.188 113 I CB 1.669 39.651 38.000 -0.031 0.000 1.342 113 I HN 0.653 nan 8.210 nan 0.000 0.457 114 M N 8.506 128.125 119.600 0.032 0.000 2.268 114 M HA 0.652 5.131 4.480 -0.000 0.000 0.344 114 M C -1.130 175.226 176.300 0.093 0.000 1.106 114 M CA -0.497 54.856 55.300 0.089 0.000 1.010 114 M CB 1.399 34.102 32.600 0.172 0.000 1.649 114 M HN 0.658 nan 8.290 nan 0.000 0.443 115 I N 1.005 121.621 120.570 0.076 0.000 3.002 115 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 115 I C -1.135 175.027 176.117 0.075 0.000 1.087 115 I CA -1.216 60.124 61.300 0.066 0.000 1.017 115 I CB 1.792 39.814 38.000 0.036 0.000 1.226 115 I HN 0.582 nan 8.210 nan 0.000 0.443 116 K N 2.760 123.203 120.400 0.072 0.000 2.276 116 K HA 0.293 4.613 4.320 -0.000 0.000 0.283 116 K C -0.587 176.042 176.600 0.047 0.000 1.044 116 K CA -0.109 56.217 56.287 0.065 0.000 0.944 116 K CB 0.743 33.284 32.500 0.068 0.000 1.012 116 K HN 0.554 nan 8.250 nan 0.000 0.472 117 K N 2.557 122.982 120.400 0.041 0.000 2.530 117 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 117 K C 0.765 177.382 176.600 0.028 0.000 1.004 117 K CA 1.278 57.584 56.287 0.033 0.000 1.071 117 K CB 0.089 32.607 32.500 0.029 0.000 0.876 117 K HN 0.938 nan 8.250 nan 0.000 0.487 118 G N 2.187 111.001 108.800 0.024 0.000 2.238 118 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 118 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 118 G C 0.217 175.129 174.900 0.019 0.000 0.996 118 G CA -0.139 44.973 45.100 0.020 0.000 0.632 118 G HN 0.574 nan 8.290 nan 0.000 0.503 119 T N 3.678 118.245 114.554 0.022 0.000 2.867 119 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 119 T C -1.946 172.760 174.700 0.011 0.000 0.989 119 T CA 0.226 62.338 62.100 0.019 0.000 1.159 119 T CB 1.301 70.184 68.868 0.024 0.000 0.928 119 T HN 0.133 nan 8.240 nan 0.000 0.538 120 P HA 0.291 nan 4.420 nan 0.000 0.231 120 P C -0.808 176.488 177.300 -0.007 0.000 1.756 120 P CA 0.003 63.103 63.100 0.001 0.000 0.990 120 P CB -0.244 31.457 31.700 0.001 0.000 1.973 121 I N 0.952 121.517 120.570 -0.008 0.000 2.607 121 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 121 I C 0.906 177.014 176.117 -0.015 0.000 1.129 121 I CA -0.635 60.653 61.300 -0.021 0.000 1.042 121 I CB 1.969 39.948 38.000 -0.034 0.000 1.242 121 I HN 0.054 nan 8.210 nan 0.000 0.421 122 E N 3.488 123.679 120.200 -0.015 0.000 2.641 122 E HA 0.430 4.780 4.350 -0.000 0.000 0.224 122 E C 0.329 176.926 176.600 -0.005 0.000 0.951 122 E CA 0.606 57.002 56.400 -0.007 0.000 1.102 122 E CB 0.796 nan 29.700 nan 0.000 1.091 122 E HN 0.726 nan 8.360 nan 0.000 0.507 123 S N -3.136 112.557 115.700 -0.012 0.000 2.636 123 S HA 0.696 5.165 4.470 -0.000 0.000 0.268 123 S C 1.307 175.904 174.600 -0.006 0.000 1.159 123 S CA 0.044 58.246 58.200 0.004 0.000 0.815 123 S CB 0.988 64.198 63.200 0.015 0.000 1.130 123 S HN 0.863 nan 8.310 nan 0.000 0.471 124 A N 0.487 123.339 122.820 0.054 0.000 1.929 124 A HA 0.036 4.355 4.320 -0.000 0.000 0.216 124 A C 1.908 179.522 177.584 0.049 0.000 1.176 124 A CA 1.682 53.773 52.037 0.089 0.000 0.628 124 A CB -1.099 18.111 19.000 0.350 0.000 0.816 124 A HN 0.935 nan 8.150 nan 0.000 0.444 125 E N -0.080 120.150 120.200 0.049 0.000 2.118 125 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 125 E C 1.198 177.789 176.600 -0.016 0.000 0.992 125 E CA 1.467 57.875 56.400 0.014 0.000 0.804 125 E CB -0.131 29.570 29.700 0.002 0.000 0.741 125 E HN 0.532 nan 8.360 nan 0.000 0.458 126 D N 0.488 120.870 120.400 -0.029 0.000 2.097 126 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 126 D C 2.074 178.325 176.300 -0.083 0.000 0.989 126 D CA 0.811 54.784 54.000 -0.045 0.000 0.827 126 D CB -0.246 40.529 40.800 -0.042 0.000 0.966 126 D HN 0.228 nan 8.370 nan 0.000 0.456 127 L N 0.824 121.952 121.223 -0.158 0.000 2.017 127 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 127 L C 2.559 179.298 176.870 -0.218 0.000 1.073 127 L CA 1.533 56.176 54.840 -0.328 0.000 0.745 127 L CB -0.609 40.999 42.059 -0.752 0.000 0.894 127 L HN 0.115 nan 8.230 nan 0.000 0.432 128 S N -0.363 115.268 115.700 -0.114 0.000 2.382 128 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 128 S C 1.787 176.398 174.600 0.019 0.000 1.027 128 S CA 0.939 59.156 58.200 0.029 0.000 0.991 128 S CB -0.374 62.875 63.200 0.082 0.000 0.823 128 S HN 0.353 nan 8.310 nan 0.000 0.469 129 K N 1.364 121.759 120.400 -0.009 0.000 2.589 129 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 129 K C 0.465 177.053 176.600 -0.020 0.000 1.029 129 K CA 0.309 56.591 56.287 -0.009 0.000 1.031 129 K CB -0.028 32.465 32.500 -0.012 0.000 0.821 129 K HN 0.746 nan 8.250 nan 0.000 0.502 130 Q N -3.131 116.650 119.800 -0.031 0.000 2.615 130 Q HA 0.487 4.826 4.340 -0.000 0.000 0.298 130 Q C 0.259 176.209 176.000 -0.083 0.000 1.023 130 Q CA -0.567 55.210 55.803 -0.042 0.000 0.768 130 Q CB 0.953 29.671 28.738 -0.033 0.000 1.500 130 Q HN -0.052 nan 8.270 nan 0.000 0.441 131 T N -1.989 112.515 114.554 -0.084 0.000 3.028 131 T HA 0.398 4.748 4.350 -0.000 0.000 0.262 131 T C 1.407 176.057 174.700 -0.083 0.000 0.916 131 T CA 0.759 62.776 62.100 -0.139 0.000 0.873 131 T CB -0.359 nan 68.868 nan 0.000 1.232 131 T HN 0.649 nan 8.240 nan 0.000 0.529 132 E N 1.153 121.331 120.200 -0.037 0.000 2.085 132 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 132 E C 0.924 177.529 176.600 0.008 0.000 0.994 132 E CA 0.949 57.343 56.400 -0.010 0.000 0.801 132 E CB -0.626 29.073 29.700 -0.002 0.000 0.743 132 E HN 0.783 nan 8.360 nan 0.000 0.453 133 I N 1.042 121.619 120.570 0.013 0.000 2.301 133 I HA 0.507 4.676 4.170 -0.000 0.000 0.292 133 I C 0.516 176.680 176.117 0.077 0.000 1.046 133 I CA -0.791 60.539 61.300 0.050 0.000 1.282 133 I CB 1.464 39.491 38.000 0.044 0.000 1.409 133 I HN 0.348 nan 8.210 nan 0.000 0.484 134 A N 7.147 130.024 122.820 0.094 0.000 2.332 134 A HA 0.665 4.984 4.320 -0.000 0.000 0.258 134 A C -0.806 176.794 177.584 0.028 0.000 1.087 134 A CA 0.043 52.136 52.037 0.093 0.000 0.802 134 A CB 0.355 19.492 19.000 0.228 0.000 1.042 134 A HN 0.726 nan 8.150 nan 0.000 0.489 135 Y N -2.259 118.022 120.300 -0.031 0.000 2.558 135 Y HA 0.726 5.275 4.550 -0.000 0.000 0.333 135 Y C -0.055 175.757 175.900 -0.147 0.000 1.125 135 Y CA -0.504 57.402 58.100 -0.324 0.000 1.039 135 Y CB 0.682 39.019 38.460 -0.205 0.000 1.331 135 Y HN 1.155 nan 8.280 nan 0.000 0.456 136 G N 0.114 108.909 108.800 -0.008 0.000 2.682 136 G HA2 0.632 4.591 3.960 -0.000 0.000 0.303 136 G HA3 0.632 4.591 3.960 -0.000 0.000 0.303 136 G C -1.265 173.806 174.900 0.286 0.000 1.341 136 G CA -0.382 44.721 45.100 0.004 0.000 0.784 136 G HN 1.185 nan 8.290 nan 0.000 0.497 137 T N -3.277 111.526 114.554 0.415 0.000 2.773 137 T HA 0.692 5.042 4.350 -0.000 0.000 0.278 137 T C -0.151 174.936 174.700 0.645 0.000 1.011 137 T CA -0.404 62.012 62.100 0.526 0.000 1.014 137 T CB 1.409 70.575 68.868 0.496 0.000 1.293 137 T HN 0.522 nan 8.240 nan 0.000 0.554 138 T N 2.117 116.967 114.554 0.494 0.000 2.884 138 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 138 T C 0.920 175.813 174.700 0.322 0.000 0.998 138 T CA -0.345 62.005 62.100 0.417 0.000 1.124 138 T CB 0.736 69.801 68.868 0.328 0.000 0.931 138 T HN 0.631 nan 8.240 nan 0.000 0.531 139 D N 2.288 122.850 120.400 0.269 0.000 2.137 139 D HA -0.090 4.550 4.640 -0.000 0.000 0.189 139 D C 0.596 176.946 176.300 0.082 0.000 0.998 139 D CA 1.464 55.550 54.000 0.143 0.000 0.839 139 D CB 0.081 40.954 40.800 0.122 0.000 0.962 139 D HN 0.461 nan 8.370 nan 0.000 0.446 140 S N -0.212 115.565 115.700 0.128 0.000 2.328 140 S HA 0.628 5.098 4.470 -0.000 0.000 0.204 140 S C 0.270 174.968 174.600 0.163 0.000 1.475 140 S CA -0.457 57.810 58.200 0.111 0.000 1.148 140 S CB 1.465 64.726 63.200 0.102 0.000 1.077 140 S HN 0.393 nan 8.310 nan 0.000 0.479 141 G N 1.188 110.065 108.800 0.128 0.000 2.561 141 G HA2 0.426 4.386 3.960 -0.000 0.000 0.310 141 G HA3 0.426 4.386 3.960 -0.000 0.000 0.310 141 G C 0.577 175.524 174.900 0.079 0.000 1.292 141 G CA -0.082 45.092 45.100 0.124 0.000 0.811 141 G HN 0.374 nan 8.290 nan 0.000 0.482 142 S N -0.982 114.743 115.700 0.042 0.000 2.402 142 S HA -0.086 4.383 4.470 -0.000 0.000 0.229 142 S C 2.057 176.676 174.600 0.031 0.000 1.021 142 S CA 2.482 60.697 58.200 0.025 0.000 0.974 142 S CB -0.617 62.574 63.200 -0.016 0.000 0.800 142 S HN 0.539 nan 8.310 nan 0.000 0.484 143 T N 2.315 116.883 114.554 0.024 0.000 2.737 143 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 143 T C 1.815 176.667 174.700 0.253 0.000 1.038 143 T CA 1.737 63.881 62.100 0.074 0.000 1.144 143 T CB -0.371 68.533 68.868 0.061 0.000 0.866 143 T HN 0.542 nan 8.240 nan 0.000 0.434 144 K N 1.326 121.861 120.400 0.225 0.000 2.103 144 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 144 K C 2.157 178.782 176.600 0.041 0.000 1.048 144 K CA 1.293 57.719 56.287 0.230 0.000 0.930 144 K CB -0.184 32.391 32.500 0.125 0.000 0.716 144 K HN 0.089 nan 8.250 nan 0.000 0.444 145 E N -0.257 119.944 120.200 0.001 0.000 2.150 145 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 145 E C 1.767 178.293 176.600 -0.123 0.000 0.985 145 E CA 0.786 57.127 56.400 -0.099 0.000 0.814 145 E CB -0.370 29.309 29.700 -0.036 0.000 0.752 145 E HN 0.423 nan 8.360 nan 0.000 0.466 146 F N 0.552 120.385 119.950 -0.195 0.000 2.069 146 F HA -0.260 4.267 4.527 -0.001 0.000 0.298 146 F C 1.955 177.528 175.800 -0.379 0.000 1.113 146 F CA 1.506 59.318 58.000 -0.312 0.000 1.214 146 F CB -0.331 38.409 39.000 -0.433 0.000 0.978 146 F HN -0.081 nan 8.300 nan 0.000 0.474 147 F N 0.368 120.277 119.950 -0.069 0.000 2.163 147 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 147 F C 2.705 178.142 175.800 -0.605 0.000 1.094 147 F CA 1.566 59.487 58.000 -0.131 0.000 1.290 147 F CB -0.901 38.269 39.000 0.284 0.000 1.017 147 F HN -0.149 nan 8.300 nan 0.000 0.483 148 R N 0.827 120.743 120.500 -0.975 0.000 2.091 148 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 148 R C 2.333 178.198 176.300 -0.725 0.000 1.136 148 R CA 1.865 56.998 56.100 -1.612 0.000 0.959 148 R CB -0.210 29.386 30.300 -1.173 0.000 0.856 148 R HN 0.251 nan 8.270 nan 0.000 0.437 149 R N 0.310 120.531 120.500 -0.465 0.000 2.334 149 R HA 0.126 4.465 4.340 -0.000 0.000 0.216 149 R C 0.757 176.896 176.300 -0.269 0.000 0.905 149 R CA 0.546 56.471 56.100 -0.293 0.000 1.064 149 R CB -0.328 29.839 30.300 -0.222 0.000 1.046 149 R HN 0.185 nan 8.270 nan 0.000 0.508 150 S N 0.050 115.549 115.700 -0.335 0.000 2.562 150 S HA 0.230 4.699 4.470 -0.000 0.000 0.281 150 S C 0.536 175.078 174.600 -0.096 0.000 1.333 150 S CA -0.101 57.932 58.200 -0.279 0.000 1.052 150 S CB 1.051 64.050 63.200 -0.336 0.000 0.884 150 S HN 0.471 nan 8.310 nan 0.000 0.506 151 K N 2.656 123.010 120.400 -0.078 0.000 2.355 151 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 151 K C 0.233 176.817 176.600 -0.025 0.000 1.039 151 K CA -0.022 56.246 56.287 -0.032 0.000 1.075 151 K CB 0.386 32.864 32.500 -0.037 0.000 0.870 151 K HN 0.557 nan 8.250 nan 0.000 0.540 152 I N 1.090 121.636 120.570 -0.040 0.000 2.517 152 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 152 I C 1.407 177.464 176.117 -0.100 0.000 1.106 152 I CA -0.328 60.909 61.300 -0.104 0.000 1.402 152 I CB 0.076 37.957 38.000 -0.199 0.000 1.399 152 I HN 0.476 nan 8.210 nan 0.000 0.535 153 A N 6.516 129.282 122.820 -0.091 0.000 1.909 153 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 153 A C 2.124 179.695 177.584 -0.023 0.000 1.223 153 A CA 2.711 54.722 52.037 -0.042 0.000 0.658 153 A CB -1.158 nan 19.000 nan 0.000 0.831 153 A HN 1.027 nan 8.150 nan 0.000 0.462 154 V N -1.124 118.703 119.914 -0.145 0.000 2.295 154 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 154 V C 2.368 178.573 176.094 0.185 0.000 1.049 154 V CA 2.164 64.420 62.300 -0.073 0.000 1.024 154 V CB -1.025 30.651 31.823 -0.244 0.000 0.648 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.740 120.824 119.950 0.223 0.000 2.234 155 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 155 F C 2.225 178.273 175.800 0.413 0.000 1.087 155 F CA 1.225 59.453 58.000 0.379 0.000 1.340 155 F CB -1.108 37.975 39.000 0.139 0.000 1.031 155 F HN 0.310 nan 8.300 nan 0.000 0.500 156 D N 0.304 120.938 120.400 0.390 0.000 2.144 156 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 156 D C 2.211 178.727 176.300 0.360 0.000 0.978 156 D CA 1.173 55.384 54.000 0.351 0.000 0.833 156 D CB -0.069 40.852 40.800 0.203 0.000 0.961 156 D HN 0.169 nan 8.370 nan 0.000 0.470 157 K N -0.464 120.108 120.400 0.286 0.000 2.026 157 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 157 K C 2.179 178.979 176.600 0.333 0.000 1.048 157 K CA 1.229 57.664 56.287 0.246 0.000 0.929 157 K CB -0.082 32.524 32.500 0.177 0.000 0.713 157 K HN 0.194 nan 8.250 nan 0.000 0.439 158 M N -0.396 119.463 119.600 0.432 0.000 2.117 158 M HA -0.214 4.266 4.480 -0.000 0.000 0.262 158 M C 2.126 178.702 176.300 0.461 0.000 1.065 158 M CA 1.676 57.288 55.300 0.520 0.000 1.114 158 M CB -0.521 32.370 32.600 0.485 0.000 1.361 158 M HN 0.430 nan 8.290 nan 0.000 0.408 159 W N 1.275 122.759 121.300 0.306 0.000 2.355 159 W HA -0.198 4.461 4.660 -0.000 0.000 0.309 159 W C 1.787 178.403 176.519 0.162 0.000 1.206 159 W CA 1.746 59.236 57.345 0.242 0.000 1.284 159 W CB -0.347 29.289 29.460 0.292 0.000 1.145 159 W HN 0.156 nan 8.180 nan 0.000 0.502 160 T N 0.420 115.031 114.554 0.094 0.000 2.737 160 T HA -0.324 4.026 4.350 -0.000 0.000 0.269 160 T C 1.280 175.904 174.700 -0.127 0.000 1.040 160 T CA 2.132 64.188 62.100 -0.073 0.000 1.142 160 T CB -0.793 68.125 68.868 0.082 0.000 0.861 160 T HN 0.417 nan 8.240 nan 0.000 0.456 161 Y N 1.275 121.512 120.300 -0.105 0.000 2.176 161 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 161 Y C 2.278 178.003 175.900 -0.290 0.000 1.122 161 Y CA 1.043 59.045 58.100 -0.164 0.000 1.128 161 Y CB -0.527 37.862 38.460 -0.118 0.000 1.005 161 Y HN 0.072 nan 8.280 nan 0.000 0.509 162 M N 0.914 120.017 119.600 -0.827 0.000 2.108 162 M HA -0.231 4.248 4.480 -0.000 0.000 0.261 162 M C 2.345 178.230 176.300 -0.691 0.000 1.066 162 M CA 2.431 57.162 55.300 -0.949 0.000 1.107 162 M CB -0.482 31.854 32.600 -0.440 0.000 1.356 162 M HN 0.401 nan 8.290 nan 0.000 0.406 163 R N 0.157 120.209 120.500 -0.748 0.000 2.148 163 R HA -0.035 4.304 4.340 -0.000 0.000 0.227 163 R C 1.827 177.892 176.300 -0.391 0.000 1.103 163 R CA 1.756 57.439 56.100 -0.695 0.000 0.983 163 R CB -0.562 28.919 30.300 -1.364 0.000 0.874 163 R HN 0.364 nan 8.270 nan 0.000 0.451 164 S N 0.889 116.337 115.700 -0.419 0.000 2.511 164 S HA 0.460 4.930 4.470 -0.000 0.000 0.214 164 S C 0.984 175.416 174.600 -0.281 0.000 0.997 164 S CA 0.008 58.042 58.200 -0.277 0.000 0.908 164 S CB 0.360 nan 63.200 nan 0.000 0.803 164 S HN 0.531 nan 8.310 nan 0.000 0.504 165 A N 1.359 123.892 122.820 -0.479 0.000 2.540 165 A HA 0.489 4.808 4.320 -0.000 0.000 0.239 165 A C -0.013 177.430 177.584 -0.234 0.000 1.061 165 A CA 0.263 52.042 52.037 -0.429 0.000 0.758 165 A CB 0.004 18.532 19.000 -0.787 0.000 0.991 165 A HN 0.503 nan 8.150 nan 0.000 0.502 166 E N 2.246 122.367 120.200 -0.132 0.000 2.275 166 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 166 E C -2.249 174.318 176.600 -0.054 0.000 0.882 166 E CA -1.559 54.792 56.400 -0.082 0.000 0.758 166 E CB 1.430 31.096 29.700 -0.057 0.000 1.195 166 E HN 0.761 nan 8.360 nan 0.000 0.419 167 P HA 0.043 nan 4.420 nan 0.000 0.275 167 P C -0.103 177.148 177.300 -0.082 0.000 1.270 167 P CA -0.550 62.517 63.100 -0.055 0.000 0.791 167 P CB 0.588 32.260 31.700 -0.047 0.000 1.089 168 S N -0.810 114.855 115.700 -0.059 0.000 2.552 168 S HA 0.059 4.529 4.470 -0.000 0.000 0.289 168 S C 1.112 175.635 174.600 -0.128 0.000 1.304 168 S CA -0.331 57.833 58.200 -0.060 0.000 1.063 168 S CB -0.215 63.023 63.200 0.063 0.000 0.848 168 S HN 0.335 nan 8.310 nan 0.000 0.499 169 V N 3.192 122.927 119.914 -0.297 0.000 3.647 169 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 169 V C 0.062 176.015 176.094 -0.234 0.000 1.314 169 V CA -0.161 61.989 62.300 -0.249 0.000 1.125 169 V CB -1.075 30.520 31.823 -0.379 0.000 0.907 169 V HN 0.615 nan 8.190 nan 0.000 0.434 170 F N 1.808 121.806 119.950 0.081 0.000 2.379 170 F HA 0.696 5.223 4.527 -0.000 0.000 0.332 170 F C 0.314 176.167 175.800 0.089 0.000 1.096 170 F CA -0.791 57.287 58.000 0.130 0.000 1.105 170 F CB 1.581 40.649 39.000 0.113 0.000 1.189 170 F HN 0.037 nan 8.300 nan 0.000 0.515 171 V N -0.484 119.621 119.914 0.318 0.000 2.960 171 V HA 0.813 4.933 4.120 -0.000 0.000 0.315 171 V C 0.536 176.743 176.094 0.188 0.000 1.087 171 V CA -0.785 61.612 62.300 0.162 0.000 0.982 171 V CB 1.118 32.964 31.823 0.038 0.000 1.039 171 V HN 0.821 nan 8.190 nan 0.000 0.437 172 R N 1.151 121.724 120.500 0.121 0.000 2.119 172 R HA 0.333 4.672 4.340 -0.000 0.000 0.222 172 R C 1.144 177.530 176.300 0.143 0.000 1.088 172 R CA 1.607 57.778 56.100 0.119 0.000 0.984 172 R CB -1.072 29.272 30.300 0.073 0.000 0.884 172 R HN 1.304 nan 8.270 nan 0.000 0.447 173 T N -5.868 108.768 114.554 0.137 0.000 2.864 173 T HA 0.349 4.699 4.350 -0.000 0.000 0.299 173 T C 0.813 175.628 174.700 0.192 0.000 1.166 173 T CA 0.156 62.355 62.100 0.165 0.000 1.007 173 T CB 1.704 70.635 68.868 0.106 0.000 1.219 173 T HN 0.001 nan 8.240 nan 0.000 0.506 174 T N 1.197 115.907 114.554 0.261 0.000 2.746 174 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 174 T C 2.374 177.187 174.700 0.188 0.000 1.039 174 T CA 1.684 63.980 62.100 0.327 0.000 1.142 174 T CB -0.793 68.275 68.868 0.334 0.000 0.866 174 T HN 0.850 nan 8.240 nan 0.000 0.444 175 A N 1.277 124.175 122.820 0.131 0.000 1.940 175 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 175 A C 2.188 179.780 177.584 0.013 0.000 1.176 175 A CA 1.923 54.007 52.037 0.078 0.000 0.631 175 A CB -0.590 18.451 19.000 0.067 0.000 0.814 175 A HN 0.610 nan 8.150 nan 0.000 0.446 176 E N -0.744 119.452 120.200 -0.007 0.000 2.150 176 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 176 E C 1.975 178.467 176.600 -0.179 0.000 0.985 176 E CA 0.894 57.255 56.400 -0.065 0.000 0.814 176 E CB -0.319 29.361 29.700 -0.033 0.000 0.752 176 E HN 0.538 nan 8.360 nan 0.000 0.466 177 G N 0.042 108.657 108.800 -0.309 0.000 2.408 177 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 177 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 177 G C 1.601 176.223 174.900 -0.463 0.000 1.156 177 G CA 0.572 45.218 45.100 -0.757 0.000 0.793 177 G HN 0.188 nan 8.290 nan 0.000 0.535 178 V N 1.610 121.414 119.914 -0.185 0.000 2.358 178 V HA -0.110 4.009 4.120 -0.000 0.000 0.246 178 V C 3.304 179.398 176.094 -0.000 0.000 1.047 178 V CA 1.953 64.265 62.300 0.020 0.000 1.035 178 V CB -0.761 31.122 31.823 0.101 0.000 0.658 178 V HN 0.448 nan 8.190 nan 0.000 0.452 179 A N 0.101 122.899 122.820 -0.036 0.000 1.877 179 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 179 A C 2.403 179.954 177.584 -0.055 0.000 1.186 179 A CA 2.123 54.139 52.037 -0.034 0.000 0.620 179 A CB -0.587 18.388 19.000 -0.041 0.000 0.822 179 A HN 0.478 nan 8.150 nan 0.000 0.443 180 R N -0.480 119.945 120.500 -0.125 0.000 2.091 180 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 180 R C 1.949 178.229 176.300 -0.034 0.000 1.136 180 R CA 1.743 57.727 56.100 -0.193 0.000 0.959 180 R CB -0.425 29.583 30.300 -0.487 0.000 0.856 180 R HN 0.312 nan 8.270 nan 0.000 0.437 181 V N 0.898 120.872 119.914 0.100 0.000 2.261 181 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 181 V C 2.382 178.544 176.094 0.114 0.000 1.047 181 V CA 2.095 64.525 62.300 0.216 0.000 1.015 181 V CB -0.495 31.459 31.823 0.218 0.000 0.642 181 V HN 0.397 nan 8.190 nan 0.000 0.446 182 R N -0.107 120.434 120.500 0.068 0.000 2.120 182 R HA -0.161 4.178 4.340 -0.000 0.000 0.234 182 R C 2.212 178.531 176.300 0.032 0.000 1.123 182 R CA 1.280 57.408 56.100 0.046 0.000 0.975 182 R CB -0.208 30.111 30.300 0.032 0.000 0.866 182 R HN 0.361 nan 8.270 nan 0.000 0.446 183 K N -0.487 119.922 120.400 0.016 0.000 2.356 183 K HA 0.131 4.451 4.320 -0.000 0.000 0.195 183 K C 1.384 177.991 176.600 0.011 0.000 1.037 183 K CA 0.537 56.826 56.287 0.004 0.000 1.014 183 K CB 0.511 33.000 32.500 -0.019 0.000 0.815 183 K HN -0.107 nan 8.250 nan 0.000 0.507 184 S N 1.090 116.808 115.700 0.030 0.000 2.701 184 S HA 0.051 4.521 4.470 -0.000 0.000 0.220 184 S C -0.360 174.276 174.600 0.059 0.000 0.954 184 S CA 0.020 58.249 58.200 0.048 0.000 0.936 184 S CB -0.349 62.906 63.200 0.093 0.000 0.777 184 S HN 0.226 nan 8.310 nan 0.000 0.518 185 K N 0.574 121.004 120.400 0.049 0.000 3.156 185 K HA -0.221 4.099 4.320 -0.000 0.000 0.266 185 K C 0.873 177.504 176.600 0.051 0.000 0.966 185 K CA 0.269 56.582 56.287 0.043 0.000 0.719 185 K CB -2.176 30.343 32.500 0.031 0.000 1.333 185 K HN 0.545 nan 8.250 nan 0.000 0.468 186 G N -0.286 108.553 108.800 0.066 0.000 2.184 186 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 186 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 186 G C 0.648 175.592 174.900 0.073 0.000 0.975 186 G CA 0.637 45.776 45.100 0.064 0.000 0.642 186 G HN 0.278 nan 8.290 nan 0.000 0.536 187 K N -0.842 119.615 120.400 0.094 0.000 2.417 187 K HA 0.290 4.609 4.320 -0.000 0.000 0.196 187 K C -0.180 176.529 176.600 0.180 0.000 1.023 187 K CA -0.131 56.219 56.287 0.105 0.000 1.122 187 K CB 0.292 32.843 32.500 0.084 0.000 0.850 187 K HN 0.586 nan 8.250 nan 0.000 0.521 188 Y N 0.084 120.416 120.300 0.053 0.000 2.361 188 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 188 Y C -1.361 174.603 175.900 0.106 0.000 1.044 188 Y CA -1.207 56.937 58.100 0.074 0.000 1.085 188 Y CB 1.393 39.875 38.460 0.037 0.000 1.194 188 Y HN -0.018 nan 8.280 nan 0.000 0.438 189 A N 4.716 127.292 122.820 -0.407 0.000 2.337 189 A HA 0.708 5.027 4.320 -0.000 0.000 0.331 189 A C -2.382 174.997 177.584 -0.343 0.000 1.137 189 A CA -0.559 51.350 52.037 -0.213 0.000 0.807 189 A CB 1.014 19.957 19.000 -0.096 0.000 1.250 189 A HN 0.680 nan 8.150 nan 0.000 0.468 190 Y N 1.041 121.232 120.300 -0.181 0.000 2.391 190 Y HA 0.584 5.134 4.550 -0.000 0.000 0.341 190 Y C -1.203 174.710 175.900 0.021 0.000 0.965 190 Y CA -1.405 56.661 58.100 -0.056 0.000 1.067 190 Y CB 1.491 40.028 38.460 0.128 0.000 1.199 190 Y HN 0.535 nan 8.280 nan 0.000 0.450 191 L N 8.205 129.335 121.223 -0.154 0.000 2.259 191 L HA 0.525 4.864 4.340 -0.000 0.000 0.288 191 L C -0.645 175.962 176.870 -0.438 0.000 1.051 191 L CA -0.320 54.411 54.840 -0.181 0.000 0.824 191 L CB 0.262 42.355 42.059 0.056 0.000 1.206 191 L HN 0.641 nan 8.230 nan 0.000 0.429 192 L N -0.119 120.849 121.223 -0.425 0.000 2.479 192 L HA 0.637 4.977 4.340 -0.000 0.000 0.255 192 L C -0.736 176.025 176.870 -0.182 0.000 1.026 192 L CA -1.098 53.517 54.840 -0.375 0.000 0.842 192 L CB 1.820 43.557 42.059 -0.537 0.000 1.444 192 L HN 0.300 nan 8.230 nan 0.000 0.409 193 E N 0.703 120.835 120.200 -0.113 0.000 2.413 193 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 193 E C 0.945 177.540 176.600 -0.007 0.000 1.015 193 E CA 0.499 56.855 56.400 -0.073 0.000 0.916 193 E CB 1.161 30.847 29.700 -0.023 0.000 0.947 193 E HN 0.778 nan 8.360 nan 0.000 0.440 194 S N 1.807 117.486 115.700 -0.035 0.000 2.374 194 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 194 S C 1.993 176.663 174.600 0.116 0.000 1.037 194 S CA 1.927 60.136 58.200 0.016 0.000 1.024 194 S CB -0.985 62.194 63.200 -0.035 0.000 0.861 194 S HN 0.749 nan 8.310 nan 0.000 0.456 195 T N 0.724 115.356 114.554 0.130 0.000 2.699 195 T HA -0.059 4.290 4.350 -0.000 0.000 0.268 195 T C 1.843 176.860 174.700 0.529 0.000 1.036 195 T CA 1.630 63.913 62.100 0.305 0.000 1.147 195 T CB -0.604 68.469 68.868 0.342 0.000 0.862 195 T HN 0.368 nan 8.240 nan 0.000 0.446 196 M N 0.814 120.642 119.600 0.380 0.000 2.476 196 M HA 0.125 4.605 4.480 -0.000 0.000 0.262 196 M C 2.314 178.794 176.300 0.300 0.000 1.111 196 M CA 0.516 56.022 55.300 0.344 0.000 1.127 196 M CB -0.633 32.139 32.600 0.288 0.000 1.376 196 M HN 0.264 nan 8.290 nan 0.000 0.465 197 N N 1.360 120.195 118.700 0.225 0.000 2.106 197 N HA -0.152 4.587 4.740 -0.000 0.000 0.188 197 N C 1.350 176.987 175.510 0.211 0.000 1.029 197 N CA 1.560 54.717 53.050 0.178 0.000 0.848 197 N CB -0.028 38.524 38.487 0.108 0.000 1.007 197 N HN 0.398 nan 8.380 nan 0.000 0.423 198 E N -1.053 119.310 120.200 0.271 0.000 2.110 198 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 198 E C 1.667 178.483 176.600 0.360 0.000 0.988 198 E CA 0.879 57.479 56.400 0.332 0.000 0.804 198 E CB -0.240 29.705 29.700 0.409 0.000 0.745 198 E HN 0.453 nan 8.360 nan 0.000 0.458 199 Y N 1.558 121.978 120.300 0.200 0.000 2.114 199 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 199 Y C 1.990 177.853 175.900 -0.061 0.000 1.143 199 Y CA 1.356 59.375 58.100 -0.136 0.000 1.135 199 Y CB -0.140 38.053 38.460 -0.446 0.000 0.980 199 Y HN -0.051 nan 8.280 nan 0.000 0.499 200 I N 0.885 121.444 120.570 -0.019 0.000 2.361 200 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 200 I C 2.355 178.430 176.117 -0.069 0.000 1.133 200 I CA 1.766 63.011 61.300 -0.093 0.000 1.413 200 I CB -1.432 36.620 38.000 0.086 0.000 1.073 200 I HN 0.434 nan 8.210 nan 0.000 0.424 201 E N 0.538 120.749 120.200 0.018 0.000 2.333 201 E HA -0.216 4.133 4.350 -0.000 0.000 0.198 201 E C 1.394 178.002 176.600 0.014 0.000 1.007 201 E CA 0.846 57.272 56.400 0.043 0.000 0.845 201 E CB 0.270 30.029 29.700 0.099 0.000 0.766 201 E HN 0.416 nan 8.360 nan 0.000 0.507 202 Q N 0.108 119.881 119.800 -0.045 0.000 2.219 202 Q HA 0.130 4.470 4.340 -0.000 0.000 0.209 202 Q C -0.366 175.546 176.000 -0.147 0.000 0.854 202 Q CA 0.150 55.921 55.803 -0.053 0.000 0.960 202 Q CB 0.800 29.537 28.738 -0.001 0.000 1.116 202 Q HN 0.052 nan 8.270 nan 0.000 0.500 203 R N 0.634 121.012 120.500 -0.203 0.000 2.589 203 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 203 R C -0.023 176.218 176.300 -0.098 0.000 0.963 203 R CA -0.701 55.276 56.100 -0.205 0.000 0.905 203 R CB 1.291 31.397 30.300 -0.323 0.000 1.144 203 R HN -0.088 nan 8.270 nan 0.000 0.459 204 K N 2.585 122.945 120.400 -0.066 0.000 2.380 204 K HA 0.066 4.386 4.320 -0.000 0.000 0.267 204 K C -1.252 175.332 176.600 -0.026 0.000 0.990 204 K CA -0.885 55.382 56.287 -0.032 0.000 0.946 204 K CB 0.443 32.932 32.500 -0.020 0.000 0.937 204 K HN 0.330 nan 8.250 nan 0.000 0.491 205 P HA 0.015 nan 4.420 nan 0.000 0.252 205 P C -0.713 176.588 177.300 0.001 0.000 1.265 205 P CA 0.124 63.223 63.100 -0.002 0.000 0.775 205 P CB -0.433 31.270 31.700 0.005 0.000 1.128 206 c N 1.086 119.684 118.600 -0.005 0.000 4.235 206 c HA -0.119 4.451 4.570 -0.000 0.000 0.301 206 c C 1.204 175.303 174.090 0.015 0.000 1.409 206 c CA 0.943 57.274 56.329 0.003 0.000 2.024 206 c CB -3.084 39.430 42.510 0.006 0.000 1.286 206 c HN 0.518 nan 8.230 nan 0.000 0.746 207 D N -0.497 119.915 120.400 0.019 0.000 2.433 207 D HA 0.134 4.773 4.640 -0.000 0.000 0.211 207 D C 0.582 176.905 176.300 0.039 0.000 1.114 207 D CA 0.832 54.849 54.000 0.027 0.000 0.837 207 D CB 0.034 40.849 40.800 0.026 0.000 0.984 207 D HN 0.689 nan 8.370 nan 0.000 0.505 208 T N -2.424 112.156 114.554 0.043 0.000 2.950 208 T HA 0.695 5.044 4.350 -0.000 0.000 0.288 208 T C -0.223 174.512 174.700 0.059 0.000 1.035 208 T CA -0.942 61.195 62.100 0.061 0.000 1.028 208 T CB 2.493 71.409 68.868 0.081 0.000 1.109 208 T HN 0.100 nan 8.240 nan 0.000 0.514 209 M N 1.225 120.864 119.600 0.065 0.000 2.465 209 M HA 0.440 4.920 4.480 -0.000 0.000 0.284 209 M C -1.668 174.669 176.300 0.062 0.000 1.212 209 M CA -0.796 54.539 55.300 0.060 0.000 0.910 209 M CB 2.285 34.913 32.600 0.046 0.000 1.725 209 M HN 0.702 nan 8.290 nan 0.000 0.477 210 K N 3.797 124.234 120.400 0.062 0.000 2.258 210 K HA 0.563 4.883 4.320 -0.000 0.000 0.284 210 K C -1.462 175.159 176.600 0.034 0.000 1.051 210 K CA -0.253 56.065 56.287 0.053 0.000 0.923 210 K CB 0.815 33.353 32.500 0.064 0.000 1.046 210 K HN 0.610 nan 8.250 nan 0.000 0.474 211 V N 0.354 120.281 119.914 0.022 0.000 2.735 211 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 211 V C 0.153 176.251 176.094 0.006 0.000 1.061 211 V CA 0.088 62.395 62.300 0.013 0.000 0.913 211 V CB 0.787 32.615 31.823 0.010 0.000 1.005 211 V HN 1.043 nan 8.190 nan 0.000 0.428 212 G N 2.463 111.267 108.800 0.007 0.000 2.760 212 G HA2 0.344 4.304 3.960 -0.000 0.000 0.246 212 G HA3 0.344 4.304 3.960 -0.000 0.000 0.246 212 G C 0.175 175.077 174.900 0.002 0.000 1.359 212 G CA -0.042 45.062 45.100 0.007 0.000 0.861 212 G HN 2.075 nan 8.290 nan 0.000 0.541 213 G N -0.621 108.182 108.800 0.004 0.000 2.522 213 G HA2 0.544 4.503 3.960 -0.000 0.000 0.304 213 G HA3 0.544 4.503 3.960 -0.000 0.000 0.304 213 G C 0.079 174.967 174.900 -0.021 0.000 1.210 213 G CA -0.192 44.904 45.100 -0.007 0.000 0.960 213 G HN 0.829 nan 8.290 nan 0.000 0.497 214 N N -0.720 117.953 118.700 -0.045 0.000 2.479 214 N HA 0.069 4.809 4.740 -0.000 0.000 0.257 214 N C 1.198 176.655 175.510 -0.088 0.000 1.232 214 N CA -0.524 52.473 53.050 -0.088 0.000 0.920 214 N CB 1.506 39.925 38.487 -0.113 0.000 1.105 214 N HN 0.174 nan 8.380 nan 0.000 0.444 215 L N 0.729 121.844 121.223 -0.179 0.000 2.240 215 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 215 L C 0.598 177.357 176.870 -0.186 0.000 1.106 215 L CA 1.349 56.065 54.840 -0.206 0.000 0.793 215 L CB -0.448 41.274 42.059 -0.562 0.000 0.927 215 L HN 0.698 nan 8.230 nan 0.000 0.446 216 D N -4.186 116.060 120.400 -0.257 0.000 2.759 216 D HA 0.395 5.034 4.640 -0.000 0.000 0.321 216 D C -0.889 175.313 176.300 -0.162 0.000 1.267 216 D CA -0.709 53.190 54.000 -0.170 0.000 0.933 216 D CB 1.025 41.694 40.800 -0.218 0.000 1.431 216 D HN -0.270 nan 8.370 nan 0.000 0.504 217 S N -1.041 114.581 115.700 -0.131 0.000 2.594 217 S HA 0.713 5.182 4.470 -0.000 0.000 0.296 217 S C -0.623 173.883 174.600 -0.157 0.000 1.124 217 S CA -0.918 57.197 58.200 -0.142 0.000 1.011 217 S CB 1.386 64.524 63.200 -0.104 0.000 1.016 217 S HN 0.678 nan 8.310 nan 0.000 0.485 218 K N 0.867 121.143 120.400 -0.206 0.000 2.491 218 K HA 0.848 5.168 4.320 -0.000 0.000 0.275 218 K C -0.582 175.838 176.600 -0.301 0.000 0.982 218 K CA -1.269 54.884 56.287 -0.224 0.000 0.794 218 K CB 0.753 33.125 32.500 -0.213 0.000 1.488 218 K HN 0.666 nan 8.250 nan 0.000 0.360 219 G N -0.439 108.164 108.800 -0.329 0.000 2.684 219 G HA2 0.552 4.511 3.960 -0.000 0.000 0.290 219 G HA3 0.552 4.511 3.960 -0.000 0.000 0.290 219 G C -2.045 172.627 174.900 -0.381 0.000 1.425 219 G CA -0.618 44.225 45.100 -0.429 0.000 0.822 219 G HN 0.274 nan 8.290 nan 0.000 0.482 220 Y N -0.340 119.652 120.300 -0.513 0.000 2.334 220 Y HA 0.731 5.281 4.550 -0.000 0.000 0.328 220 Y C 0.881 176.478 175.900 -0.505 0.000 1.130 220 Y CA -1.063 56.687 58.100 -0.584 0.000 1.163 220 Y CB 2.025 39.906 38.460 -0.964 0.000 1.207 220 Y HN 0.744 nan 8.280 nan 0.000 0.471 221 G N 2.291 111.155 108.800 0.106 0.000 2.619 221 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 221 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 221 G C -1.462 173.823 174.900 0.642 0.000 1.334 221 G CA -0.847 44.490 45.100 0.395 0.000 0.934 221 G HN 0.360 nan 8.290 nan 0.000 0.476 222 I N 1.363 122.242 120.570 0.515 0.000 2.416 222 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 222 I C 0.820 177.043 176.117 0.177 0.000 1.051 222 I CA -0.576 60.892 61.300 0.280 0.000 1.375 222 I CB 0.738 38.818 38.000 0.132 0.000 1.407 222 I HN 0.521 nan 8.210 nan 0.000 0.516 223 A N 5.796 128.625 122.820 0.016 0.000 2.325 223 A HA 0.874 5.194 4.320 -0.000 0.000 0.333 223 A C 0.087 177.539 177.584 -0.220 0.000 1.155 223 A CA -0.343 51.532 52.037 -0.270 0.000 0.814 223 A CB 1.132 19.790 19.000 -0.570 0.000 1.206 223 A HN 0.788 nan 8.150 nan 0.000 0.482 224 T N -0.616 113.782 114.554 -0.261 0.000 2.896 224 T HA 0.732 5.082 4.350 -0.000 0.000 0.297 224 T C -3.230 171.330 174.700 -0.233 0.000 1.108 224 T CA -2.009 59.970 62.100 -0.202 0.000 1.004 224 T CB 1.467 70.250 68.868 -0.141 0.000 1.159 224 T HN 0.302 nan 8.240 nan 0.000 0.499 225 P HA 0.328 nan 4.420 nan 0.000 0.271 225 P C -0.445 176.752 177.300 -0.172 0.000 1.218 225 P CA -0.517 62.463 63.100 -0.200 0.000 0.780 225 P CB 0.342 31.946 31.700 -0.161 0.000 0.901 226 K N 2.207 122.500 120.400 -0.179 0.000 2.530 226 K HA 0.206 4.525 4.320 -0.000 0.000 0.280 226 K C 1.380 177.920 176.600 -0.101 0.000 1.004 226 K CA 1.785 57.990 56.287 -0.137 0.000 1.071 226 K CB -1.037 31.384 32.500 -0.132 0.000 0.876 226 K HN 0.737 nan 8.250 nan 0.000 0.487 227 G N 2.132 110.885 108.800 -0.079 0.000 2.153 227 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.252 227 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.252 227 G C 0.203 175.066 174.900 -0.062 0.000 0.994 227 G CA 0.568 45.631 45.100 -0.060 0.000 0.698 227 G HN 0.773 nan 8.290 nan 0.000 0.521 228 S N -0.831 114.823 115.700 -0.077 0.000 2.584 228 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 228 S C 1.731 176.296 174.600 -0.059 0.000 1.346 228 S CA 0.947 59.099 58.200 -0.079 0.000 1.018 228 S CB 1.402 64.541 63.200 -0.102 0.000 0.899 228 S HN 0.860 nan 8.310 nan 0.000 0.542 229 S N 2.054 117.719 115.700 -0.058 0.000 2.446 229 S HA 0.123 4.593 4.470 -0.000 0.000 0.225 229 S C 1.698 176.280 174.600 -0.031 0.000 1.016 229 S CA 0.528 58.705 58.200 -0.039 0.000 0.943 229 S CB -0.522 62.656 63.200 -0.036 0.000 0.786 229 S HN 0.689 nan 8.310 nan 0.000 0.508 230 L N 0.977 122.167 121.223 -0.055 0.000 2.217 230 L HA 0.072 4.412 4.340 -0.000 0.000 0.211 230 L C 2.665 179.533 176.870 -0.004 0.000 1.107 230 L CA 0.719 55.536 54.840 -0.038 0.000 0.783 230 L CB -1.062 40.925 42.059 -0.121 0.000 0.919 230 L HN 0.423 nan 8.230 nan 0.000 0.442 231 G N 1.035 109.821 108.800 -0.024 0.000 2.719 231 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.219 231 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.219 231 G C 1.272 176.182 174.900 0.017 0.000 1.234 231 G CA 1.648 46.742 45.100 -0.009 0.000 0.788 231 G HN 0.437 nan 8.290 nan 0.000 0.619 232 N N 1.175 119.884 118.700 0.016 0.000 2.061 232 N HA -0.048 4.692 4.740 -0.000 0.000 0.193 232 N C 2.363 177.895 175.510 0.037 0.000 1.030 232 N CA 2.385 55.450 53.050 0.024 0.000 0.856 232 N CB -0.514 37.984 38.487 0.019 0.000 1.023 232 N HN 0.343 nan 8.380 nan 0.000 0.424 233 A N 0.076 122.925 122.820 0.048 0.000 1.930 233 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 233 A C 2.457 180.085 177.584 0.074 0.000 1.175 233 A CA 1.835 53.912 52.037 0.065 0.000 0.627 233 A CB -1.085 17.969 19.000 0.090 0.000 0.815 233 A HN 0.380 nan 8.150 nan 0.000 0.443 234 V N -0.965 118.999 119.914 0.084 0.000 2.515 234 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 234 V C 1.984 178.114 176.094 0.060 0.000 1.058 234 V CA 2.614 64.966 62.300 0.085 0.000 1.064 234 V CB -1.299 30.580 31.823 0.094 0.000 0.675 234 V HN 0.546 nan 8.190 nan 0.000 0.461 235 N N 0.812 119.546 118.700 0.056 0.000 2.142 235 N HA -0.063 4.676 4.740 -0.000 0.000 0.186 235 N C 1.673 177.206 175.510 0.038 0.000 1.023 235 N CA 2.038 55.121 53.050 0.056 0.000 0.852 235 N CB -0.458 38.060 38.487 0.051 0.000 0.998 235 N HN 0.585 nan 8.380 nan 0.000 0.424 236 L N -0.381 120.859 121.223 0.029 0.000 2.093 236 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 236 L C 2.427 179.291 176.870 -0.010 0.000 1.085 236 L CA 1.015 55.864 54.840 0.014 0.000 0.755 236 L CB -0.617 41.454 42.059 0.019 0.000 0.904 236 L HN 0.226 nan 8.230 nan 0.000 0.435 237 A N -0.059 122.753 122.820 -0.012 0.000 1.877 237 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 237 A C 2.365 179.895 177.584 -0.090 0.000 1.186 237 A CA 1.691 53.683 52.037 -0.075 0.000 0.620 237 A CB -0.824 18.155 19.000 -0.034 0.000 0.822 237 A HN 0.156 nan 8.150 nan 0.000 0.443 238 V N 0.242 120.144 119.914 -0.020 0.000 2.287 238 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 238 V C 2.610 178.714 176.094 0.016 0.000 1.053 238 V CA 2.131 64.442 62.300 0.019 0.000 1.027 238 V CB -0.804 31.075 31.823 0.094 0.000 0.646 238 V HN 0.573 nan 8.190 nan 0.000 0.447 239 L N -0.270 120.961 121.223 0.012 0.000 2.017 239 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 239 L C 2.595 179.453 176.870 -0.020 0.000 1.073 239 L CA 2.047 56.891 54.840 0.007 0.000 0.745 239 L CB -0.673 41.391 42.059 0.008 0.000 0.894 239 L HN 0.306 nan 8.230 nan 0.000 0.432 240 K N 0.898 121.268 120.400 -0.051 0.000 2.009 240 K HA -0.183 4.136 4.320 -0.000 0.000 0.210 240 K C 1.983 178.522 176.600 -0.102 0.000 1.049 240 K CA 1.681 57.919 56.287 -0.081 0.000 0.929 240 K CB -0.421 32.003 32.500 -0.128 0.000 0.714 240 K HN 0.162 nan 8.250 nan 0.000 0.440 241 L N 0.635 121.774 121.223 -0.140 0.000 2.093 241 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 241 L C 2.311 179.159 176.870 -0.038 0.000 1.085 241 L CA 1.369 56.136 54.840 -0.121 0.000 0.755 241 L CB -0.625 41.346 42.059 -0.148 0.000 0.904 241 L HN 0.379 nan 8.230 nan 0.000 0.435 242 N N 0.454 119.150 118.700 -0.006 0.000 2.142 242 N HA -0.194 4.545 4.740 -0.000 0.000 0.186 242 N C 1.725 177.241 175.510 0.011 0.000 1.023 242 N CA 1.400 54.466 53.050 0.026 0.000 0.852 242 N CB 0.070 38.584 38.487 0.046 0.000 0.998 242 N HN 0.275 nan 8.380 nan 0.000 0.424 243 E N -0.647 119.551 120.200 -0.002 0.000 2.153 243 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 243 E C 1.366 177.964 176.600 -0.003 0.000 0.988 243 E CA 0.741 57.139 56.400 -0.003 0.000 0.811 243 E CB 0.022 29.718 29.700 -0.007 0.000 0.746 243 E HN 0.423 nan 8.360 nan 0.000 0.466 244 Q N -0.788 119.007 119.800 -0.010 0.000 2.472 244 Q HA 0.010 4.350 4.340 -0.000 0.000 0.208 244 Q C 1.373 177.376 176.000 0.006 0.000 0.958 244 Q CA 0.939 56.740 55.803 -0.004 0.000 0.932 244 Q CB 0.696 29.427 28.738 -0.011 0.000 1.007 244 Q HN 0.451 nan 8.270 nan 0.000 0.508 245 G N 0.860 109.666 108.800 0.010 0.000 2.179 245 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 245 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 245 G C 0.712 175.629 174.900 0.028 0.000 0.977 245 G CA 0.516 45.628 45.100 0.021 0.000 0.641 245 G HN 0.399 nan 8.290 nan 0.000 0.533 246 L N 0.675 121.909 121.223 0.019 0.000 2.012 246 L HA 0.131 4.471 4.340 -0.000 0.000 0.210 246 L C 2.771 179.661 176.870 0.034 0.000 1.073 246 L CA 2.665 57.516 54.840 0.018 0.000 0.748 246 L CB -0.471 41.584 42.059 -0.006 0.000 0.891 246 L HN 0.415 nan 8.230 nan 0.000 0.431 247 L N -0.653 120.602 121.223 0.054 0.000 2.042 247 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 247 L C 2.268 179.239 176.870 0.169 0.000 1.076 247 L CA 1.479 56.395 54.840 0.126 0.000 0.749 247 L CB -1.058 41.114 42.059 0.189 0.000 0.893 247 L HN 0.318 nan 8.230 nan 0.000 0.432 248 D N 0.126 120.592 120.400 0.111 0.000 2.144 248 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 248 D C 2.105 178.473 176.300 0.114 0.000 0.978 248 D CA 1.092 55.149 54.000 0.096 0.000 0.833 248 D CB -0.033 40.801 40.800 0.057 0.000 0.961 248 D HN 0.290 nan 8.370 nan 0.000 0.470 249 K N 0.274 120.731 120.400 0.095 0.000 2.057 249 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 249 K C 1.953 178.630 176.600 0.128 0.000 1.049 249 K CA 0.601 56.941 56.287 0.088 0.000 0.931 249 K CB 0.013 32.546 32.500 0.055 0.000 0.714 249 K HN -0.055 nan 8.250 nan 0.000 0.440 250 L N 1.693 123.009 121.223 0.155 0.000 2.093 250 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 250 L C 2.287 179.480 176.870 0.539 0.000 1.085 250 L CA 1.625 56.621 54.840 0.259 0.000 0.755 250 L CB -0.604 41.446 42.059 -0.015 0.000 0.904 250 L HN 0.166 nan 8.230 nan 0.000 0.435 251 K N -0.654 120.014 120.400 0.448 0.000 2.057 251 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 251 K C 1.872 178.676 176.600 0.340 0.000 1.050 251 K CA 1.175 57.619 56.287 0.262 0.000 0.935 251 K CB 0.077 32.487 32.500 -0.151 0.000 0.715 251 K HN 0.296 nan 8.250 nan 0.000 0.439 252 N N 1.454 120.330 118.700 0.293 0.000 2.120 252 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 252 N C 1.613 177.270 175.510 0.245 0.000 1.024 252 N CA 1.198 54.444 53.050 0.328 0.000 0.852 252 N CB -0.196 38.422 38.487 0.218 0.000 1.003 252 N HN 0.303 nan 8.380 nan 0.000 0.424 253 K N -0.013 120.476 120.400 0.149 0.000 2.002 253 K HA -0.140 4.179 4.320 -0.000 0.000 0.209 253 K C 1.709 178.214 176.600 -0.158 0.000 1.048 253 K CA 1.392 57.629 56.287 -0.084 0.000 0.930 253 K CB -0.225 32.119 32.500 -0.261 0.000 0.714 253 K HN 0.179 nan 8.250 nan 0.000 0.438 254 W N -0.766 120.715 121.300 0.301 0.000 2.658 254 W HA 0.037 4.696 4.660 -0.000 0.000 0.263 254 W C 1.930 178.524 176.519 0.124 0.000 1.274 254 W CA -0.402 57.068 57.345 0.208 0.000 1.343 254 W CB 0.065 29.641 29.460 0.194 0.000 1.106 254 W HN 0.226 nan 8.180 nan 0.000 0.615 255 W N -1.990 119.325 121.300 0.026 0.000 2.783 255 W HA -0.046 4.614 4.660 -0.000 0.000 0.287 255 W C 1.760 178.035 176.519 -0.408 0.000 1.085 255 W CA 0.689 57.856 57.345 -0.297 0.000 1.646 255 W CB -1.000 27.889 29.460 -0.951 0.000 1.135 255 W HN -0.161 nan 8.180 nan 0.000 0.548 256 Y N 0.841 121.377 120.300 0.392 0.000 2.347 256 Y HA -0.053 4.496 4.550 -0.000 0.000 0.294 256 Y C 2.021 177.992 175.900 0.118 0.000 1.117 256 Y CA 0.631 58.857 58.100 0.210 0.000 1.184 256 Y CB -1.125 37.437 38.460 0.170 0.000 1.047 256 Y HN -0.154 nan 8.280 nan 0.000 0.546 257 D N 0.603 121.115 120.400 0.187 0.000 2.144 257 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 257 D C 1.193 177.519 176.300 0.043 0.000 0.978 257 D CA 1.362 55.413 54.000 0.084 0.000 0.833 257 D CB -0.215 40.593 40.800 0.013 0.000 0.961 257 D HN 0.282 nan 8.370 nan 0.000 0.470 258 K N 0.528 120.947 120.400 0.032 0.000 2.437 258 K HA 0.223 4.542 4.320 -0.000 0.000 0.198 258 K C 0.861 177.476 176.600 0.026 0.000 1.024 258 K CA -0.265 56.032 56.287 0.016 0.000 1.148 258 K CB 0.721 33.231 32.500 0.017 0.000 0.860 258 K HN -0.014 nan 8.250 nan 0.000 0.515 259 G N 1.299 110.131 108.800 0.054 0.000 2.414 259 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.236 259 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.236 259 G C 0.081 174.991 174.900 0.016 0.000 1.293 259 G CA -0.203 44.923 45.100 0.043 0.000 0.869 259 G HN 0.308 nan 8.290 nan 0.000 0.556 260 E N 0.270 120.461 120.200 -0.015 0.000 2.489 260 E HA 0.096 4.446 4.350 -0.000 0.000 0.204 260 E C 0.445 177.043 176.600 -0.002 0.000 1.006 260 E CA -0.212 56.180 56.400 -0.014 0.000 0.936 260 E CB 0.528 30.206 29.700 -0.038 0.000 1.002 260 E HN 0.437 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.605 118.600 0.008 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568