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 1ftm_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 AYGTLDSGST 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 0.000 176.608 176.600 0.014 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.836 117.401 114.554 0.018 0.000 2.799 5 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 5 T C 0.129 174.835 174.700 0.010 0.000 0.947 5 T CA 0.019 62.142 62.100 0.038 0.000 1.141 5 T CB 0.760 69.644 68.868 0.027 0.000 0.891 5 T HN 0.388 nan 8.240 nan 0.000 0.533 6 V N 5.551 125.469 119.914 0.007 0.000 2.479 6 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 6 V C 0.554 176.649 176.094 0.001 0.000 1.031 6 V CA -0.403 61.835 62.300 -0.104 0.000 1.038 6 V CB 0.719 32.281 31.823 -0.436 0.000 0.981 6 V HN 0.633 nan 8.190 nan 0.000 0.478 7 V N 6.855 126.749 119.914 -0.033 0.000 2.408 7 V HA 0.191 4.310 4.120 -0.000 0.000 0.267 7 V C 0.199 176.285 176.094 -0.013 0.000 1.047 7 V CA -0.221 62.077 62.300 -0.002 0.000 0.937 7 V CB 1.326 33.138 31.823 -0.018 0.000 0.999 7 V HN 0.612 nan 8.190 nan 0.000 0.472 8 V N 4.572 124.508 119.914 0.035 0.000 2.370 8 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 8 V C 0.469 176.546 176.094 -0.029 0.000 1.029 8 V CA -0.193 62.112 62.300 0.009 0.000 0.870 8 V CB 1.755 33.622 31.823 0.074 0.000 0.984 8 V HN 0.909 nan 8.190 nan 0.000 0.451 9 T N 3.859 118.377 114.554 -0.060 0.000 2.837 9 T HA 0.609 4.958 4.350 -0.000 0.000 0.285 9 T C -0.226 174.411 174.700 -0.106 0.000 0.984 9 T CA 0.065 62.117 62.100 -0.081 0.000 1.049 9 T CB 1.287 70.110 68.868 -0.075 0.000 0.947 9 T HN 0.914 nan 8.240 nan 0.000 0.472 10 T N 3.437 117.906 114.554 -0.142 0.000 2.681 10 T HA 0.694 5.043 4.350 -0.000 0.000 0.296 10 T C -1.701 172.872 174.700 -0.211 0.000 1.157 10 T CA -0.662 61.335 62.100 -0.172 0.000 1.025 10 T CB 1.165 69.930 68.868 -0.172 0.000 1.441 10 T HN 0.681 nan 8.240 nan 0.000 0.504 11 I N 1.293 121.724 120.570 -0.232 0.000 2.686 11 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 11 I C -1.120 174.894 176.117 -0.172 0.000 1.114 11 I CA -1.214 59.937 61.300 -0.248 0.000 1.038 11 I CB 1.724 39.463 38.000 -0.436 0.000 1.238 11 I HN 0.562 nan 8.210 nan 0.000 0.420 12 L N 6.108 127.254 121.223 -0.128 0.000 2.462 12 L HA 0.268 4.608 4.340 -0.000 0.000 0.283 12 L C -0.670 176.182 176.870 -0.030 0.000 1.166 12 L CA 0.297 55.096 54.840 -0.069 0.000 0.964 12 L CB -0.208 41.828 42.059 -0.038 0.000 1.294 12 L HN 0.498 nan 8.230 nan 0.000 0.449 13 E N 2.014 122.208 120.200 -0.009 0.000 2.302 13 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 13 E C -0.915 175.693 176.600 0.013 0.000 0.897 13 E CA -0.361 56.072 56.400 0.055 0.000 0.809 13 E CB 1.370 31.148 29.700 0.129 0.000 1.270 13 E HN 0.311 nan 8.360 nan 0.000 0.410 14 S N 5.678 121.338 115.700 -0.066 0.000 2.562 14 S HA 0.208 4.677 4.470 -0.000 0.000 0.281 14 S C -1.815 172.341 174.600 -0.740 0.000 1.333 14 S CA -0.744 57.289 58.200 -0.278 0.000 1.052 14 S CB 0.867 64.014 63.200 -0.089 0.000 0.884 14 S HN 0.533 nan 8.310 nan 0.000 0.506 15 P HA 0.171 nan 4.420 nan 0.000 0.263 15 P C 0.002 176.824 177.300 -0.797 0.000 1.448 15 P CA 0.021 62.532 63.100 -0.981 0.000 0.983 15 P CB 0.010 31.004 31.700 -1.178 0.000 1.481 16 Y N 0.229 120.287 120.300 -0.403 0.000 2.153 16 Y HA -0.009 4.541 4.550 -0.000 0.000 0.289 16 Y C 1.447 177.193 175.900 -0.257 0.000 1.127 16 Y CA 1.131 59.096 58.100 -0.226 0.000 1.131 16 Y CB -0.280 38.113 38.460 -0.111 0.000 0.995 16 Y HN -0.251 nan 8.280 nan 0.000 0.505 17 V N 1.203 121.074 119.914 -0.072 0.000 2.668 17 V HA 0.385 4.504 4.120 -0.000 0.000 0.304 17 V C -0.633 175.415 176.094 -0.076 0.000 1.071 17 V CA -0.935 61.301 62.300 -0.107 0.000 0.894 17 V CB 1.835 33.580 31.823 -0.130 0.000 1.008 17 V HN 0.082 nan 8.190 nan 0.000 0.425 18 M N 4.544 124.124 119.600 -0.032 0.000 2.531 18 M HA 0.634 5.114 4.480 -0.000 0.000 0.286 18 M C -1.109 175.252 176.300 0.102 0.000 1.232 18 M CA -0.813 54.499 55.300 0.021 0.000 0.877 18 M CB 2.464 35.060 32.600 -0.006 0.000 1.726 18 M HN 0.334 nan 8.290 nan 0.000 0.463 19 M N 1.981 121.621 119.600 0.067 0.000 2.200 19 M HA 0.309 4.789 4.480 -0.000 0.000 0.355 19 M C -0.151 176.196 176.300 0.079 0.000 1.283 19 M CA 0.202 55.498 55.300 -0.007 0.000 1.124 19 M CB -0.123 32.376 32.600 -0.169 0.000 1.625 19 M HN 0.525 nan 8.290 nan 0.000 0.463 20 K N 2.093 122.544 120.400 0.086 0.000 2.319 20 K HA 0.125 4.445 4.320 -0.000 0.000 0.265 20 K C 1.427 178.124 176.600 0.160 0.000 1.000 20 K CA 0.248 56.608 56.287 0.121 0.000 0.943 20 K CB 0.488 33.044 32.500 0.092 0.000 0.950 20 K HN 0.707 nan 8.250 nan 0.000 0.485 21 K N 2.028 122.495 120.400 0.112 0.000 2.044 21 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 21 K C 1.175 177.791 176.600 0.027 0.000 1.049 21 K CA 2.359 58.695 56.287 0.081 0.000 0.927 21 K CB -1.032 31.501 32.500 0.055 0.000 0.713 21 K HN 0.839 nan 8.250 nan 0.000 0.443 22 N N 0.655 119.361 118.700 0.010 0.000 2.313 22 N HA 0.007 4.747 4.740 -0.000 0.000 0.207 22 N C 1.023 176.483 175.510 -0.084 0.000 1.141 22 N CA 0.794 53.815 53.050 -0.049 0.000 0.830 22 N CB -0.615 37.861 38.487 -0.018 0.000 1.008 22 N HN 0.826 nan 8.380 nan 0.000 0.481 23 H N -0.965 118.077 119.070 -0.047 0.000 2.426 23 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 23 H C 1.801 177.079 175.328 -0.084 0.000 1.107 23 H CA 2.172 58.165 56.048 -0.091 0.000 1.298 23 H CB -0.674 29.005 29.762 -0.137 0.000 1.377 23 H HN 0.347 nan 8.280 nan 0.000 0.519 24 E N 1.438 121.313 120.200 -0.542 0.000 2.333 24 E HA -0.021 4.328 4.350 -0.000 0.000 0.198 24 E C 1.823 178.350 176.600 -0.122 0.000 1.007 24 E CA 1.472 57.706 56.400 -0.276 0.000 0.845 24 E CB -0.444 29.073 29.700 -0.306 0.000 0.766 24 E HN 0.532 nan 8.360 nan 0.000 0.507 25 M N -0.532 119.002 119.600 -0.109 0.000 2.383 25 M HA 0.400 4.880 4.480 -0.000 0.000 0.247 25 M C 0.100 176.376 176.300 -0.040 0.000 1.117 25 M CA 0.003 55.266 55.300 -0.062 0.000 0.995 25 M CB -0.322 32.245 32.600 -0.056 0.000 1.480 25 M HN 0.181 nan 8.290 nan 0.000 0.485 26 L N -0.287 120.914 121.223 -0.037 0.000 2.286 26 L HA 0.526 4.866 4.340 -0.000 0.000 0.265 26 L C 0.180 177.030 176.870 -0.033 0.000 1.012 26 L CA -0.859 53.964 54.840 -0.029 0.000 0.818 26 L CB 1.572 43.614 42.059 -0.027 0.000 1.337 26 L HN -0.035 nan 8.230 nan 0.000 0.438 27 E N 0.134 120.314 120.200 -0.034 0.000 2.256 27 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 27 E C 0.235 176.812 176.600 -0.038 0.000 0.892 27 E CA -0.004 56.377 56.400 -0.032 0.000 0.775 27 E CB 1.900 31.588 29.700 -0.021 0.000 1.207 27 E HN 0.732 nan 8.360 nan 0.000 0.420 28 G N 3.468 112.252 108.800 -0.026 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 0.912 175.830 174.900 0.030 0.000 1.286 28 G CA 0.776 45.878 45.100 0.003 0.000 1.004 28 G HN 0.570 nan 8.290 nan 0.000 0.548 29 N N 1.692 120.420 118.700 0.046 0.000 2.272 29 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 29 N C 1.952 177.531 175.510 0.116 0.000 1.014 29 N CA 1.605 54.734 53.050 0.131 0.000 0.870 29 N CB -0.281 38.205 38.487 -0.002 0.000 0.975 29 N HN 0.635 nan 8.380 nan 0.000 0.433 30 E N 0.600 120.812 120.200 0.019 0.000 2.409 30 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 30 E C 1.562 178.129 176.600 -0.054 0.000 1.024 30 E CA 0.305 56.709 56.400 0.006 0.000 0.861 30 E CB -0.147 29.551 29.700 -0.003 0.000 0.788 30 E HN 0.442 nan 8.360 nan 0.000 0.521 31 R N -0.262 120.110 120.500 -0.212 0.000 2.235 31 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 31 R C 0.189 176.196 176.300 -0.488 0.000 1.059 31 R CA 0.622 56.477 56.100 -0.410 0.000 0.997 31 R CB 0.097 29.948 30.300 -0.747 0.000 0.884 31 R HN 0.149 nan 8.270 nan 0.000 0.462 32 Y N 0.206 120.521 120.300 0.026 0.000 2.549 32 Y HA 0.329 4.879 4.550 -0.000 0.000 0.339 32 Y C 0.078 175.992 175.900 0.022 0.000 1.053 32 Y CA -1.425 56.678 58.100 0.004 0.000 1.105 32 Y CB 1.305 39.756 38.460 -0.016 0.000 1.258 32 Y HN -0.027 nan 8.280 nan 0.000 0.478 33 E N -0.042 120.253 120.200 0.157 0.000 2.413 33 E HA 0.816 5.166 4.350 -0.000 0.000 0.277 33 E C -0.781 175.666 176.600 -0.254 0.000 0.958 33 E CA -1.241 55.197 56.400 0.064 0.000 0.779 33 E CB 2.620 32.441 29.700 0.201 0.000 1.278 33 E HN 0.949 nan 8.360 nan 0.000 0.456 34 G N 0.113 108.494 108.800 -0.699 0.000 2.351 34 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.353 34 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.353 34 G C -0.575 173.617 174.900 -1.180 0.000 1.358 34 G CA -0.326 43.891 45.100 -1.473 0.000 0.995 34 G HN 0.617 nan 8.290 nan 0.000 0.611 35 Y N -0.038 119.437 120.300 -1.376 0.000 2.081 35 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 35 Y C 2.998 178.821 175.900 -0.129 0.000 1.163 35 Y CA 3.198 61.000 58.100 -0.497 0.000 1.135 35 Y CB -0.452 37.926 38.460 -0.138 0.000 0.970 35 Y HN 0.566 nan 8.280 nan 0.000 0.498 36 C N -1.053 118.368 119.300 0.202 0.000 2.448 36 C HA -0.067 4.393 4.460 -0.000 0.000 0.280 36 C C 2.762 177.724 174.990 -0.047 0.000 1.398 36 C CA 0.808 59.892 59.018 0.110 0.000 1.774 36 C CB -1.157 26.672 27.740 0.149 0.000 1.888 36 C HN 0.511 nan 8.230 nan 0.000 0.519 37 V N 1.038 120.912 119.914 -0.067 0.000 2.379 37 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 37 V C 2.091 178.189 176.094 0.006 0.000 1.044 37 V CA 2.072 64.367 62.300 -0.008 0.000 1.036 37 V CB -0.610 31.227 31.823 0.024 0.000 0.664 37 V HN 0.430 nan 8.190 nan 0.000 0.453 38 D N 0.020 120.414 120.400 -0.010 0.000 2.117 38 D HA -0.136 4.503 4.640 -0.000 0.000 0.197 38 D C 1.937 178.190 176.300 -0.079 0.000 0.987 38 D CA 1.061 55.075 54.000 0.023 0.000 0.829 38 D CB -0.280 40.591 40.800 0.118 0.000 0.961 38 D HN 0.318 nan 8.370 nan 0.000 0.460 39 L N 0.925 122.038 121.223 -0.185 0.000 2.056 39 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 39 L C 2.100 178.842 176.870 -0.214 0.000 1.078 39 L CA 1.676 56.372 54.840 -0.241 0.000 0.749 39 L CB -0.868 40.980 42.059 -0.352 0.000 0.901 39 L HN -0.025 nan 8.230 nan 0.000 0.433 40 A N -0.417 122.276 122.820 -0.211 0.000 1.908 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 40 A C 2.455 179.766 177.584 -0.456 0.000 1.181 40 A CA 1.940 53.777 52.037 -0.333 0.000 0.627 40 A CB -1.191 17.626 19.000 -0.306 0.000 0.818 40 A HN 0.579 nan 8.150 nan 0.000 0.445 41 A N -0.726 121.975 122.820 -0.199 0.000 1.933 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 41 A C 2.002 179.524 177.584 -0.102 0.000 1.175 41 A CA 1.680 53.686 52.037 -0.052 0.000 0.628 41 A CB -0.356 18.698 19.000 0.091 0.000 0.814 41 A HN 0.475 nan 8.150 nan 0.000 0.444 42 E N -0.154 119.992 120.200 -0.091 0.000 2.046 42 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 42 E C 2.078 178.667 176.600 -0.019 0.000 0.982 42 E CA 0.714 57.109 56.400 -0.009 0.000 0.800 42 E CB -0.318 29.381 29.700 -0.002 0.000 0.756 42 E HN 0.521 nan 8.360 nan 0.000 0.449 43 I N 1.303 121.779 120.570 -0.156 0.000 2.208 43 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 43 I C 2.426 178.304 176.117 -0.399 0.000 1.097 43 I CA 1.124 62.317 61.300 -0.179 0.000 1.363 43 I CB -1.438 36.471 38.000 -0.151 0.000 1.051 43 I HN -0.054 nan 8.210 nan 0.000 0.413 44 A N 0.708 123.124 122.820 -0.672 0.000 1.902 44 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 44 A C 2.378 179.573 177.584 -0.649 0.000 1.181 44 A CA 1.512 52.830 52.037 -1.197 0.000 0.623 44 A CB -0.461 18.038 19.000 -0.835 0.000 0.818 44 A HN 0.360 nan 8.150 nan 0.000 0.443 45 K N -1.097 119.108 120.400 -0.326 0.000 2.026 45 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 45 K C 1.937 178.365 176.600 -0.288 0.000 1.048 45 K CA 1.477 57.611 56.287 -0.254 0.000 0.929 45 K CB -0.353 32.005 32.500 -0.237 0.000 0.713 45 K HN 0.620 nan 8.250 nan 0.000 0.439 46 H N -0.772 118.190 119.070 -0.179 0.000 2.495 46 H HA -0.018 4.537 4.556 -0.000 0.000 0.287 46 H C 1.812 177.079 175.328 -0.102 0.000 1.033 46 H CA 0.887 56.865 56.048 -0.116 0.000 1.307 46 H CB 0.184 29.890 29.762 -0.093 0.000 1.401 46 H HN 0.256 nan 8.280 nan 0.000 0.555 47 C N -0.535 118.719 119.300 -0.076 0.000 2.780 47 C HA 0.277 4.737 4.460 -0.000 0.000 0.267 47 C C 1.571 176.567 174.990 0.010 0.000 1.266 47 C CA 0.542 59.558 59.018 -0.003 0.000 1.709 47 C CB -0.185 27.608 27.740 0.089 0.000 1.975 47 C HN 0.773 nan 8.230 nan 0.000 0.582 48 G N 1.895 110.624 108.800 -0.118 0.000 2.289 48 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.280 48 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.280 48 G C -0.381 174.571 174.900 0.087 0.000 1.089 48 G CA 0.455 45.534 45.100 -0.036 0.000 0.939 48 G HN 0.773 nan 8.290 nan 0.000 0.499 49 F N -1.774 118.204 119.950 0.047 0.000 2.599 49 F HA 0.862 5.389 4.527 -0.000 0.000 0.311 49 F C -0.213 175.668 175.800 0.135 0.000 1.076 49 F CA -2.447 55.594 58.000 0.068 0.000 0.937 49 F CB 1.226 40.259 39.000 0.055 0.000 1.282 49 F HN 0.031 nan 8.300 nan 0.000 0.460 50 K N 1.811 122.472 120.400 0.434 0.000 2.118 50 K HA 0.508 4.827 4.320 -0.000 0.000 0.267 50 K C -1.508 175.381 176.600 0.482 0.000 0.991 50 K CA -0.693 55.790 56.287 0.326 0.000 0.916 50 K CB 1.480 34.060 32.500 0.134 0.000 1.041 50 K HN 0.813 nan 8.250 nan 0.000 0.455 51 Y N -1.393 119.038 120.300 0.218 0.000 2.655 51 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 51 Y C -1.361 174.600 175.900 0.101 0.000 1.154 51 Y CA -1.479 56.730 58.100 0.183 0.000 1.055 51 Y CB 1.356 39.997 38.460 0.302 0.000 1.295 51 Y HN 0.387 nan 8.280 nan 0.000 0.465 52 K N 2.697 123.162 120.400 0.109 0.000 2.545 52 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 52 K C -1.846 174.831 176.600 0.128 0.000 0.948 52 K CA -0.549 55.754 56.287 0.025 0.000 0.827 52 K CB 1.150 33.660 32.500 0.017 0.000 1.128 52 K HN 0.881 nan 8.250 nan 0.000 0.429 53 L N 3.732 125.038 121.223 0.138 0.000 2.367 53 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 53 L C 0.232 177.099 176.870 -0.006 0.000 1.129 53 L CA -0.150 54.734 54.840 0.074 0.000 0.839 53 L CB 1.092 43.164 42.059 0.022 0.000 1.133 53 L HN 0.773 nan 8.230 nan 0.000 0.453 54 T N 0.423 114.935 114.554 -0.070 0.000 2.916 54 T HA 0.563 4.912 4.350 -0.000 0.000 0.298 54 T C -0.495 174.126 174.700 -0.131 0.000 1.031 54 T CA -0.868 61.194 62.100 -0.064 0.000 0.993 54 T CB 1.757 70.612 68.868 -0.021 0.000 1.045 54 T HN 0.150 nan 8.240 nan 0.000 0.454 55 I N 3.101 123.598 120.570 -0.122 0.000 2.371 55 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 55 I C 1.094 177.158 176.117 -0.087 0.000 1.028 55 I CA -1.175 60.044 61.300 -0.135 0.000 1.345 55 I CB 1.060 38.995 38.000 -0.109 0.000 1.407 55 I HN 0.700 nan 8.210 nan 0.000 0.501 56 V N 7.772 127.624 119.914 -0.104 0.000 2.625 56 V HA 0.014 4.133 4.120 -0.000 0.000 0.305 56 V C 1.644 177.706 176.094 -0.053 0.000 1.055 56 V CA 0.948 63.202 62.300 -0.077 0.000 1.209 56 V CB 0.794 32.555 31.823 -0.102 0.000 0.877 56 V HN 1.043 nan 8.190 nan 0.000 0.489 57 G N 5.231 114.014 108.800 -0.028 0.000 2.469 57 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 57 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 57 G C 0.880 175.772 174.900 -0.013 0.000 1.150 57 G CA 0.986 46.077 45.100 -0.016 0.000 0.763 57 G HN 1.033 nan 8.290 nan 0.000 0.561 58 D N -0.591 119.803 120.400 -0.009 0.000 2.339 58 D HA 0.227 4.866 4.640 -0.000 0.000 0.217 58 D C 1.676 177.971 176.300 -0.008 0.000 1.050 58 D CA 0.445 54.444 54.000 -0.001 0.000 0.856 58 D CB -0.715 40.093 40.800 0.013 0.000 0.922 58 D HN 0.505 nan 8.370 nan 0.000 0.518 59 G N 0.372 109.150 108.800 -0.035 0.000 2.258 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.274 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.274 59 G C 0.034 174.895 174.900 -0.066 0.000 1.021 59 G CA 0.595 45.660 45.100 -0.059 0.000 0.798 59 G HN 0.500 nan 8.290 nan 0.000 0.507 60 K N -1.811 118.554 120.400 -0.057 0.000 2.238 60 K HA 0.607 4.927 4.320 -0.000 0.000 0.239 60 K C 0.605 177.155 176.600 -0.084 0.000 0.987 60 K CA -1.077 55.207 56.287 -0.004 0.000 0.857 60 K CB 1.160 33.703 32.500 0.073 0.000 1.154 60 K HN 0.004 nan 8.250 nan 0.000 0.439 61 Y N 0.422 120.751 120.300 0.049 0.000 2.201 61 Y HA 0.101 4.651 4.550 -0.000 0.000 0.292 61 Y C 1.092 177.045 175.900 0.089 0.000 1.119 61 Y CA 1.100 59.227 58.100 0.045 0.000 1.127 61 Y CB 0.551 39.035 38.460 0.039 0.000 1.019 61 Y HN 0.799 nan 8.280 nan 0.000 0.514 62 G N -0.722 108.253 108.800 0.291 0.000 2.380 62 G HA2 0.482 4.442 3.960 -0.000 0.000 0.250 62 G HA3 0.482 4.442 3.960 -0.000 0.000 0.250 62 G C -1.774 173.348 174.900 0.371 0.000 1.578 62 G CA -0.491 44.797 45.100 0.314 0.000 0.974 62 G HN 0.456 nan 8.290 nan 0.000 0.680 63 A N 2.258 125.265 122.820 0.311 0.000 2.594 63 A HA 0.918 5.238 4.320 -0.000 0.000 0.295 63 A C -0.311 177.100 177.584 -0.288 0.000 1.071 63 A CA -0.748 51.339 52.037 0.084 0.000 0.685 63 A CB 1.774 20.784 19.000 0.017 0.000 1.285 63 A HN 1.066 nan 8.150 nan 0.000 0.405 64 R N 1.426 121.401 120.500 -0.874 0.000 2.254 64 R HA 0.225 4.564 4.340 -0.000 0.000 0.318 64 R C -0.914 175.099 176.300 -0.478 0.000 1.031 64 R CA -0.459 54.992 56.100 -1.082 0.000 0.905 64 R CB 0.658 30.004 30.300 -1.589 0.000 1.050 64 R HN 0.841 nan 8.270 nan 0.000 0.456 65 D N 3.683 123.897 120.400 -0.310 0.000 2.417 65 D HA 0.007 4.647 4.640 -0.000 0.000 0.250 65 D C 0.904 177.107 176.300 -0.162 0.000 1.166 65 D CA 0.353 54.247 54.000 -0.176 0.000 0.881 65 D CB 1.418 42.153 40.800 -0.108 0.000 1.164 65 D HN 0.677 nan 8.370 nan 0.000 0.467 66 A N 4.535 127.282 122.820 -0.121 0.000 1.912 66 A HA -0.347 3.973 4.320 -0.000 0.000 0.217 66 A C 2.038 179.577 177.584 -0.075 0.000 1.309 66 A CA 3.185 55.168 52.037 -0.091 0.000 0.726 66 A CB -1.394 nan 19.000 nan 0.000 0.840 66 A HN 0.759 nan 8.150 nan 0.000 0.473 67 D N -2.245 118.124 120.400 -0.052 0.000 2.123 67 D HA 0.118 4.758 4.640 -0.000 0.000 0.200 67 D C 2.205 178.482 176.300 -0.038 0.000 0.976 67 D CA 2.908 56.885 54.000 -0.037 0.000 0.831 67 D CB -1.535 nan 40.800 nan 0.000 0.974 67 D HN 0.870 nan 8.370 nan 0.000 0.469 68 T N -1.587 112.940 114.554 -0.046 0.000 2.833 68 T HA 0.085 4.435 4.350 -0.000 0.000 0.269 68 T C 1.753 176.430 174.700 -0.039 0.000 1.054 68 T CA 2.296 64.372 62.100 -0.040 0.000 1.135 68 T CB -0.243 68.598 68.868 -0.045 0.000 0.869 68 T HN 0.290 nan 8.240 nan 0.000 0.466 69 K N -1.191 119.167 120.400 -0.071 0.000 3.472 69 K HA -0.090 4.230 4.320 -0.000 0.000 0.315 69 K C -0.267 176.291 176.600 -0.070 0.000 1.320 69 K CA 0.396 56.631 56.287 -0.087 0.000 0.962 69 K CB -2.275 30.210 32.500 -0.025 0.000 1.251 69 K HN 0.726 nan 8.250 nan 0.000 0.443 70 I N 0.577 121.124 120.570 -0.038 0.000 2.395 70 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 70 I C 0.496 176.650 176.117 0.062 0.000 1.023 70 I CA -0.590 60.764 61.300 0.089 0.000 1.350 70 I CB 0.544 38.549 38.000 0.008 0.000 1.409 70 I HN 0.019 nan 8.210 nan 0.000 0.507 71 W N 6.251 127.723 121.300 0.287 0.000 2.272 71 W HA 0.175 4.835 4.660 -0.000 0.000 0.318 71 W C 0.485 177.129 176.519 0.209 0.000 1.255 71 W CA -0.090 57.375 57.345 0.201 0.000 1.200 71 W CB 0.514 30.048 29.460 0.123 0.000 1.170 71 W HN 0.530 nan 8.180 nan 0.000 0.549 72 N N 1.714 120.615 118.700 0.335 0.000 2.741 72 N HA 0.787 5.526 4.740 -0.000 0.000 0.310 72 N C 0.544 176.185 175.510 0.218 0.000 1.295 72 N CA 0.039 53.221 53.050 0.220 0.000 0.893 72 N CB 0.141 38.698 38.487 0.116 0.000 1.247 72 N HN 0.694 nan 8.380 nan 0.000 0.596 73 G N -0.719 108.159 108.800 0.130 0.000 2.601 73 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.261 73 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.261 73 G C 0.655 175.589 174.900 0.056 0.000 1.289 73 G CA 0.489 45.638 45.100 0.080 0.000 0.920 73 G HN 0.673 nan 8.290 nan 0.000 0.571 74 M N -0.546 119.055 119.600 0.002 0.000 2.159 74 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 74 M C 2.791 179.074 176.300 -0.028 0.000 1.063 74 M CA 2.015 57.295 55.300 -0.033 0.000 1.110 74 M CB -0.556 32.000 32.600 -0.074 0.000 1.374 74 M HN 0.389 nan 8.290 nan 0.000 0.411 75 V N 0.302 120.221 119.914 0.007 0.000 2.287 75 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 75 V C 2.584 178.623 176.094 -0.091 0.000 1.053 75 V CA 2.249 64.494 62.300 -0.092 0.000 1.027 75 V CB -1.692 30.103 31.823 -0.046 0.000 0.646 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 G N -0.565 108.305 108.800 0.116 0.000 2.418 76 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 76 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 76 G C 1.450 176.453 174.900 0.172 0.000 1.158 76 G CA 0.695 45.943 45.100 0.246 0.000 0.771 76 G HN 0.530 nan 8.290 nan 0.000 0.545 77 E N 0.292 120.545 120.200 0.088 0.000 2.118 77 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 77 E C 2.612 179.197 176.600 -0.026 0.000 0.992 77 E CA 0.679 57.106 56.400 0.045 0.000 0.804 77 E CB -0.197 29.503 29.700 0.000 0.000 0.741 77 E HN 0.449 nan 8.360 nan 0.000 0.458 78 L N 0.299 121.459 121.223 -0.105 0.000 2.095 78 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 78 L C 2.593 179.325 176.870 -0.229 0.000 1.080 78 L CA 0.496 55.234 54.840 -0.170 0.000 0.759 78 L CB -0.409 41.512 42.059 -0.230 0.000 0.914 78 L HN -0.031 nan 8.230 nan 0.000 0.439 79 V N -0.842 118.866 119.914 -0.344 0.000 2.343 79 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 79 V C 1.828 177.580 176.094 -0.571 0.000 1.051 79 V CA 1.814 63.785 62.300 -0.548 0.000 1.036 79 V CB -0.620 30.720 31.823 -0.806 0.000 0.654 79 V HN 0.370 nan 8.190 nan 0.000 0.451 80 Y N 0.268 120.548 120.300 -0.033 0.000 2.461 80 Y HA 0.444 4.994 4.550 -0.000 0.000 0.277 80 Y C 1.819 177.703 175.900 -0.027 0.000 1.182 80 Y CA 0.247 58.339 58.100 -0.014 0.000 1.276 80 Y CB -0.338 38.128 38.460 0.010 0.000 1.087 80 Y HN 0.314 nan 8.280 nan 0.000 0.519 81 G N 0.152 108.956 108.800 0.007 0.000 2.147 81 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 81 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 81 G C 1.257 176.161 174.900 0.006 0.000 1.005 81 G CA 0.441 45.536 45.100 -0.008 0.000 0.713 81 G HN 0.236 nan 8.290 nan 0.000 0.515 82 K N -0.342 120.073 120.400 0.024 0.000 2.305 82 K HA 0.494 4.814 4.320 -0.000 0.000 0.199 82 K C 1.252 177.844 176.600 -0.013 0.000 1.047 82 K CA 1.291 57.588 56.287 0.016 0.000 0.976 82 K CB 0.202 32.724 32.500 0.036 0.000 0.765 82 K HN 1.142 nan 8.250 nan 0.000 0.474 83 A N 0.744 123.544 122.820 -0.034 0.000 2.498 83 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 83 A C -0.420 177.114 177.584 -0.083 0.000 1.075 83 A CA -0.657 51.347 52.037 -0.055 0.000 0.714 83 A CB 1.232 20.197 19.000 -0.058 0.000 1.299 83 A HN -0.061 nan 8.150 nan 0.000 0.407 84 D N 0.001 120.341 120.400 -0.099 0.000 2.355 84 D HA 0.210 4.849 4.640 -0.000 0.000 0.206 84 D C 0.078 176.287 176.300 -0.153 0.000 1.010 84 D CA 1.106 55.027 54.000 -0.133 0.000 0.875 84 D CB 0.775 41.478 40.800 -0.162 0.000 0.966 84 D HN 0.472 nan 8.370 nan 0.000 0.512 85 I N -0.311 120.178 120.570 -0.135 0.000 2.842 85 I HA 0.433 4.602 4.170 -0.000 0.000 0.297 85 I C -2.051 174.007 176.117 -0.099 0.000 1.380 85 I CA -0.832 60.392 61.300 -0.127 0.000 1.018 85 I CB 2.151 40.071 38.000 -0.134 0.000 1.311 85 I HN -0.201 nan 8.210 nan 0.000 0.439 86 A N 7.715 130.479 122.820 -0.094 0.000 2.319 86 A HA 0.791 5.111 4.320 -0.000 0.000 0.310 86 A C -1.119 176.443 177.584 -0.037 0.000 1.152 86 A CA -0.394 51.599 52.037 -0.074 0.000 0.783 86 A CB 0.721 19.670 19.000 -0.085 0.000 1.184 86 A HN 0.552 nan 8.150 nan 0.000 0.474 87 I N 2.635 123.174 120.570 -0.051 0.000 2.464 87 I HA 0.600 4.769 4.170 -0.000 0.000 0.277 87 I C 0.241 176.328 176.117 -0.051 0.000 1.040 87 I CA 0.093 61.358 61.300 -0.058 0.000 1.153 87 I CB 1.184 39.120 38.000 -0.106 0.000 1.274 87 I HN 0.797 nan 8.210 nan 0.000 0.469 88 A N 7.502 130.325 122.820 0.004 0.000 2.536 88 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 88 A C -2.793 174.714 177.584 -0.130 0.000 1.119 88 A CA -0.935 51.058 52.037 -0.074 0.000 0.654 88 A CB 1.327 20.249 19.000 -0.129 0.000 1.291 88 A HN 0.324 nan 8.150 nan 0.000 0.439 89 P HA 0.287 nan 4.420 nan 0.000 0.226 89 P C -0.858 175.856 177.300 -0.978 0.000 1.783 89 P CA 0.166 62.429 63.100 -1.395 0.000 0.980 89 P CB -0.382 30.301 31.700 -1.695 0.000 1.967 90 L N 1.982 122.982 121.223 -0.372 0.000 2.257 90 L HA 0.336 4.676 4.340 -0.000 0.000 0.290 90 L C 0.093 177.017 176.870 0.089 0.000 1.044 90 L CA 0.095 54.956 54.840 0.035 0.000 0.810 90 L CB 0.908 43.106 42.059 0.232 0.000 1.193 90 L HN -0.050 nan 8.230 nan 0.000 0.425 91 T N 6.384 120.985 114.554 0.078 0.000 2.870 91 T HA 0.328 4.678 4.350 -0.000 0.000 0.300 91 T C 0.560 175.105 174.700 -0.258 0.000 0.989 91 T CA 0.007 62.120 62.100 0.020 0.000 1.139 91 T CB 0.060 68.926 68.868 -0.002 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.687 124.925 120.570 -0.553 0.000 2.494 92 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 92 I C 1.144 176.971 176.117 -0.484 0.000 1.106 92 I CA 0.014 60.687 61.300 -1.046 0.000 1.369 92 I CB -0.078 37.445 38.000 -0.794 0.000 1.410 92 I HN 0.716 nan 8.210 nan 0.000 0.523 93 T N 2.666 117.028 114.554 -0.320 0.000 2.901 93 T HA 0.338 4.688 4.350 -0.000 0.000 0.293 93 T C 0.496 175.194 174.700 -0.004 0.000 1.084 93 T CA -0.908 61.135 62.100 -0.094 0.000 1.008 93 T CB 1.894 70.763 68.868 0.002 0.000 1.170 93 T HN 0.369 nan 8.240 nan 0.000 0.509 94 L N 2.478 123.710 121.223 0.014 0.000 1.994 94 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 94 L C 2.674 179.600 176.870 0.093 0.000 1.071 94 L CA 2.599 57.464 54.840 0.042 0.000 0.745 94 L CB -0.961 41.113 42.059 0.025 0.000 0.892 94 L HN 0.782 nan 8.230 nan 0.000 0.431 95 V N -2.239 117.753 119.914 0.130 0.000 2.469 95 V HA -0.233 3.886 4.120 -0.000 0.000 0.251 95 V C 2.559 178.804 176.094 0.252 0.000 1.064 95 V CA 1.990 64.427 62.300 0.228 0.000 1.066 95 V CB -1.092 30.906 31.823 0.291 0.000 0.667 95 V HN 0.504 nan 8.190 nan 0.000 0.461 96 R N 0.336 120.952 120.500 0.194 0.000 2.075 96 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 96 R C 2.440 178.777 176.300 0.063 0.000 1.114 96 R CA 1.450 57.586 56.100 0.060 0.000 0.972 96 R CB -0.325 30.147 30.300 0.286 0.000 0.869 96 R HN 0.624 nan 8.270 nan 0.000 0.437 97 E N 1.128 121.465 120.200 0.229 0.000 2.333 97 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 97 E C 1.120 177.744 176.600 0.040 0.000 1.007 97 E CA 0.948 57.464 56.400 0.192 0.000 0.845 97 E CB 0.213 30.038 29.700 0.208 0.000 0.766 97 E HN 0.336 nan 8.360 nan 0.000 0.507 98 E N -0.763 119.451 120.200 0.023 0.000 2.358 98 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 98 E C 1.685 178.249 176.600 -0.060 0.000 1.010 98 E CA 1.051 57.455 56.400 0.007 0.000 0.856 98 E CB 0.549 30.285 29.700 0.058 0.000 0.795 98 E HN 0.334 nan 8.360 nan 0.000 0.504 99 V N -1.778 118.032 119.914 -0.174 0.000 3.562 99 V HA 0.285 4.405 4.120 -0.000 0.000 0.270 99 V C 0.653 176.536 176.094 -0.351 0.000 1.418 99 V CA -0.361 61.760 62.300 -0.298 0.000 1.033 99 V CB -0.173 31.328 31.823 -0.536 0.000 0.820 99 V HN 0.119 nan 8.190 nan 0.000 0.441 100 I N -2.695 117.666 120.570 -0.348 0.000 3.174 100 I HA 0.760 4.930 4.170 -0.000 0.000 0.313 100 I C -1.567 174.357 176.117 -0.322 0.000 1.155 100 I CA -0.782 60.286 61.300 -0.386 0.000 0.977 100 I CB 2.260 39.932 38.000 -0.547 0.000 1.248 100 I HN -0.192 nan 8.210 nan 0.000 0.453 101 D N 1.864 122.072 120.400 -0.320 0.000 2.181 101 D HA 0.601 5.241 4.640 -0.000 0.000 0.248 101 D C -1.340 174.786 176.300 -0.289 0.000 1.020 101 D CA 0.255 54.142 54.000 -0.189 0.000 0.891 101 D CB 1.950 42.682 40.800 -0.112 0.000 1.187 101 D HN 0.321 nan 8.370 nan 0.000 0.443 102 F N 0.194 120.129 119.950 -0.025 0.000 2.563 102 F HA 0.257 4.784 4.527 -0.000 0.000 0.316 102 F C 0.968 176.780 175.800 0.021 0.000 1.076 102 F CA -0.809 57.194 58.000 0.004 0.000 0.921 102 F CB 1.577 40.580 39.000 0.005 0.000 1.209 102 F HN 0.152 nan 8.300 nan 0.000 0.462 103 S N 1.787 117.649 115.700 0.270 0.000 2.641 103 S HA 0.408 4.878 4.470 -0.000 0.000 0.261 103 S C -0.067 174.633 174.600 0.167 0.000 1.257 103 S CA -0.998 57.310 58.200 0.180 0.000 0.983 103 S CB 0.575 63.885 63.200 0.183 0.000 0.990 103 S HN 0.384 nan 8.310 nan 0.000 0.572 104 K N 1.830 122.298 120.400 0.113 0.000 2.276 104 K HA 0.282 4.602 4.320 -0.000 0.000 0.259 104 K C -2.336 174.318 176.600 0.091 0.000 1.001 104 K CA -1.835 54.495 56.287 0.071 0.000 0.927 104 K CB -0.441 32.089 32.500 0.050 0.000 0.969 104 K HN 0.532 nan 8.250 nan 0.000 0.490 105 P HA -0.027 nan 4.420 nan 0.000 0.266 105 P C 0.151 177.489 177.300 0.063 0.000 1.195 105 P CA 0.170 63.252 63.100 -0.031 0.000 0.768 105 P CB 0.115 31.726 31.700 -0.149 0.000 0.838 106 F N 0.680 120.685 119.950 0.091 0.000 2.746 106 F HA 0.517 5.044 4.527 -0.000 0.000 0.297 106 F C 0.568 176.444 175.800 0.127 0.000 1.113 106 F CA -0.379 57.694 58.000 0.121 0.000 1.367 106 F CB 0.183 39.290 39.000 0.179 0.000 1.111 106 F HN 0.083 nan 8.300 nan 0.000 0.590 107 M N 0.532 119.949 119.600 -0.306 0.000 2.421 107 M HA 0.481 4.961 4.480 -0.000 0.000 0.287 107 M C -1.456 174.593 176.300 -0.417 0.000 1.183 107 M CA -0.342 54.793 55.300 -0.276 0.000 0.916 107 M CB 2.252 34.682 32.600 -0.283 0.000 1.701 107 M HN -0.104 nan 8.290 nan 0.000 0.470 108 S N 5.212 120.725 115.700 -0.312 0.000 2.451 108 S HA 0.881 5.351 4.470 -0.000 0.000 0.301 108 S C -1.029 173.369 174.600 -0.336 0.000 1.116 108 S CA -0.807 57.209 58.200 -0.306 0.000 1.093 108 S CB 1.235 64.321 63.200 -0.190 0.000 1.017 108 S HN 0.573 nan 8.310 nan 0.000 0.482 109 L N -0.125 120.875 121.223 -0.371 0.000 2.816 109 L HA 1.050 5.389 4.340 -0.000 0.000 0.262 109 L C -0.369 176.336 176.870 -0.276 0.000 1.106 109 L CA -0.857 53.789 54.840 -0.323 0.000 0.973 109 L CB 0.873 42.673 42.059 -0.430 0.000 1.570 109 L HN 0.778 nan 8.230 nan 0.000 0.379 110 G N -0.264 108.395 108.800 -0.236 0.000 2.673 110 G HA2 0.566 4.525 3.960 -0.000 0.000 0.292 110 G HA3 0.566 4.525 3.960 -0.000 0.000 0.292 110 G C -1.330 173.423 174.900 -0.244 0.000 1.450 110 G CA -0.806 44.144 45.100 -0.250 0.000 0.837 110 G HN 0.612 nan 8.290 nan 0.000 0.505 111 I N 1.601 121.965 120.570 -0.343 0.000 2.710 111 I HA 0.312 4.481 4.170 -0.000 0.000 0.286 111 I C 0.968 176.956 176.117 -0.215 0.000 1.181 111 I CA 0.506 61.615 61.300 -0.318 0.000 1.430 111 I CB 1.020 38.701 38.000 -0.532 0.000 1.367 111 I HN 0.627 nan 8.210 nan 0.000 0.577 112 S N 6.183 121.802 115.700 -0.135 0.000 2.685 112 S HA 0.711 5.181 4.470 -0.000 0.000 0.282 112 S C -0.775 173.789 174.600 -0.060 0.000 1.159 112 S CA -0.988 57.165 58.200 -0.077 0.000 0.833 112 S CB 1.750 64.925 63.200 -0.043 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.485 113 I N 1.481 122.032 120.570 -0.031 0.000 2.378 113 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 113 I C -0.353 175.768 176.117 0.006 0.000 0.992 113 I CA -0.521 60.762 61.300 -0.028 0.000 1.154 113 I CB 1.738 39.719 38.000 -0.032 0.000 1.315 113 I HN 0.649 nan 8.210 nan 0.000 0.448 114 M N 8.529 128.148 119.600 0.031 0.000 2.205 114 M HA 0.637 5.117 4.480 -0.000 0.000 0.344 114 M C -1.153 175.198 176.300 0.085 0.000 1.085 114 M CA -0.497 54.856 55.300 0.087 0.000 1.001 114 M CB 1.371 34.074 32.600 0.171 0.000 1.626 114 M HN 0.632 nan 8.290 nan 0.000 0.442 115 I N 1.030 121.642 120.570 0.070 0.000 3.002 115 I HA 0.655 4.825 4.170 -0.000 0.000 0.310 115 I C -1.073 175.087 176.117 0.071 0.000 1.087 115 I CA -1.233 60.104 61.300 0.062 0.000 1.017 115 I CB 1.811 39.830 38.000 0.032 0.000 1.226 115 I HN 0.601 nan 8.210 nan 0.000 0.443 116 K N 3.033 123.476 120.400 0.071 0.000 2.322 116 K HA 0.244 4.564 4.320 -0.000 0.000 0.283 116 K C -0.492 176.136 176.600 0.046 0.000 1.042 116 K CA 0.001 56.326 56.287 0.064 0.000 0.958 116 K CB 0.653 33.194 32.500 0.068 0.000 0.984 116 K HN 0.568 nan 8.250 nan 0.000 0.473 117 K N 2.570 122.994 120.400 0.040 0.000 2.511 117 K HA 0.039 4.358 4.320 -0.000 0.000 0.280 117 K C 0.786 177.402 176.600 0.027 0.000 1.008 117 K CA 1.286 57.592 56.287 0.032 0.000 1.050 117 K CB 0.119 32.636 32.500 0.028 0.000 0.889 117 K HN 0.934 nan 8.250 nan 0.000 0.484 118 G N 2.165 110.978 108.800 0.023 0.000 2.232 118 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 118 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 118 G C 0.224 175.135 174.900 0.018 0.000 0.996 118 G CA -0.041 45.070 45.100 0.019 0.000 0.626 118 G HN 0.583 nan 8.290 nan 0.000 0.509 119 T N 3.500 118.067 114.554 0.021 0.000 2.867 119 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 119 T C -1.887 172.818 174.700 0.008 0.000 0.989 119 T CA 0.218 62.329 62.100 0.018 0.000 1.159 119 T CB 1.317 70.198 68.868 0.022 0.000 0.928 119 T HN 0.129 nan 8.240 nan 0.000 0.538 120 P HA 0.290 nan 4.420 nan 0.000 0.231 120 P C -0.828 176.465 177.300 -0.011 0.000 1.756 120 P CA -0.000 63.098 63.100 -0.002 0.000 0.990 120 P CB -0.268 31.431 31.700 -0.002 0.000 1.973 121 I N 0.804 121.365 120.570 -0.014 0.000 2.607 121 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 121 I C 0.939 177.044 176.117 -0.020 0.000 1.129 121 I CA -0.697 60.587 61.300 -0.028 0.000 1.042 121 I CB 1.866 39.840 38.000 -0.044 0.000 1.242 121 I HN 0.043 nan 8.210 nan 0.000 0.421 122 E N 3.495 123.683 120.200 -0.020 0.000 2.601 122 E HA 0.445 4.795 4.350 -0.000 0.000 0.219 122 E C 0.356 176.951 176.600 -0.008 0.000 0.964 122 E CA 0.609 57.003 56.400 -0.010 0.000 1.050 122 E CB 0.758 nan 29.700 nan 0.000 1.068 122 E HN 0.742 nan 8.360 nan 0.000 0.496 123 S N -3.313 112.377 115.700 -0.017 0.000 2.636 123 S HA 0.663 5.133 4.470 -0.000 0.000 0.266 123 S C 1.300 175.892 174.600 -0.013 0.000 1.147 123 S CA 0.065 58.264 58.200 -0.001 0.000 0.815 123 S CB 0.904 64.111 63.200 0.012 0.000 1.119 123 S HN 0.895 nan 8.310 nan 0.000 0.470 124 A N 0.572 123.420 122.820 0.046 0.000 1.930 124 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 124 A C 1.915 179.521 177.584 0.037 0.000 1.175 124 A CA 1.800 53.886 52.037 0.081 0.000 0.627 124 A CB -1.148 18.056 19.000 0.341 0.000 0.815 124 A HN 0.932 nan 8.150 nan 0.000 0.443 125 E N -0.135 120.087 120.200 0.037 0.000 2.085 125 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 125 E C 1.200 177.783 176.600 -0.028 0.000 0.994 125 E CA 1.441 57.842 56.400 0.002 0.000 0.801 125 E CB -0.131 29.565 29.700 -0.006 0.000 0.743 125 E HN 0.534 nan 8.360 nan 0.000 0.453 126 D N 0.471 120.846 120.400 -0.041 0.000 2.117 126 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 126 D C 2.118 178.356 176.300 -0.104 0.000 0.987 126 D CA 0.803 54.768 54.000 -0.058 0.000 0.829 126 D CB -0.254 40.515 40.800 -0.052 0.000 0.961 126 D HN 0.249 nan 8.370 nan 0.000 0.460 127 L N 0.922 122.033 121.223 -0.187 0.000 2.017 127 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 127 L C 2.612 179.323 176.870 -0.265 0.000 1.073 127 L CA 1.482 56.097 54.840 -0.375 0.000 0.745 127 L CB -0.611 40.951 42.059 -0.828 0.000 0.894 127 L HN 0.091 nan 8.230 nan 0.000 0.432 128 S N -0.280 115.330 115.700 -0.149 0.000 2.399 128 S HA -0.221 4.248 4.470 -0.000 0.000 0.231 128 S C 1.812 176.414 174.600 0.004 0.000 1.022 128 S CA 1.045 59.250 58.200 0.010 0.000 0.983 128 S CB -0.351 62.889 63.200 0.067 0.000 0.803 128 S HN 0.364 nan 8.310 nan 0.000 0.480 129 K N 1.181 121.566 120.400 -0.024 0.000 2.505 129 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 129 K C 0.456 177.039 176.600 -0.028 0.000 1.025 129 K CA 0.208 56.484 56.287 -0.019 0.000 1.086 129 K CB 0.059 32.547 32.500 -0.020 0.000 0.840 129 K HN 0.752 nan 8.250 nan 0.000 0.514 130 Q N -3.023 116.751 119.800 -0.043 0.000 2.687 130 Q HA 0.483 4.823 4.340 -0.000 0.000 0.305 130 Q C 0.262 176.213 176.000 -0.081 0.000 1.006 130 Q CA -0.595 55.179 55.803 -0.048 0.000 0.763 130 Q CB 0.883 29.597 28.738 -0.040 0.000 1.506 130 Q HN -0.053 nan 8.270 nan 0.000 0.459 131 T N -2.120 112.389 114.554 -0.075 0.000 3.046 131 T HA 0.402 4.752 4.350 -0.000 0.000 0.270 131 T C 1.358 176.020 174.700 -0.062 0.000 0.920 131 T CA 0.705 62.736 62.100 -0.115 0.000 0.874 131 T CB -0.313 nan 68.868 nan 0.000 1.214 131 T HN 0.639 nan 8.240 nan 0.000 0.536 132 E N 1.023 121.208 120.200 -0.026 0.000 2.106 132 E HA 0.262 4.612 4.350 -0.000 0.000 0.192 132 E C 0.900 177.512 176.600 0.020 0.000 0.984 132 E CA 0.711 57.111 56.400 0.000 0.000 0.806 132 E CB -0.513 29.189 29.700 0.004 0.000 0.750 132 E HN 0.784 nan 8.360 nan 0.000 0.458 133 I N 1.012 121.594 120.570 0.021 0.000 2.304 133 I HA 0.518 4.687 4.170 -0.000 0.000 0.291 133 I C 0.452 176.628 176.117 0.098 0.000 1.018 133 I CA -0.872 60.464 61.300 0.058 0.000 1.260 133 I CB 1.524 39.548 38.000 0.040 0.000 1.390 133 I HN 0.327 nan 8.210 nan 0.000 0.475 134 A N 7.136 130.033 122.820 0.128 0.000 2.304 134 A HA 0.714 5.034 4.320 -0.000 0.000 0.271 134 A C -0.900 176.733 177.584 0.080 0.000 1.091 134 A CA -0.054 52.071 52.037 0.148 0.000 0.812 134 A CB 0.471 19.625 19.000 0.257 0.000 1.056 134 A HN 0.716 nan 8.150 nan 0.000 0.489 135 Y N -2.124 118.157 120.300 -0.032 0.000 2.558 135 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 135 Y C -0.070 175.743 175.900 -0.146 0.000 1.125 135 Y CA -0.525 57.376 58.100 -0.332 0.000 1.039 135 Y CB 0.684 39.014 38.460 -0.217 0.000 1.331 135 Y HN 1.103 nan 8.280 nan 0.000 0.456 136 G N 0.199 108.972 108.800 -0.044 0.000 2.749 136 G HA2 0.675 4.634 3.960 -0.000 0.000 0.300 136 G HA3 0.675 4.634 3.960 -0.000 0.000 0.300 136 G C -1.239 173.831 174.900 0.284 0.000 1.352 136 G CA -0.423 44.697 45.100 0.032 0.000 0.789 136 G HN 1.199 nan 8.290 nan 0.000 0.509 137 T N -2.644 112.173 114.554 0.438 0.000 2.742 137 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 137 T C -0.656 174.440 174.700 0.659 0.000 1.025 137 T CA -0.630 61.760 62.100 0.483 0.000 1.020 137 T CB 1.492 70.612 68.868 0.419 0.000 1.317 137 T HN 0.895 nan 8.240 nan 0.000 0.538 138 L N 1.192 122.705 121.223 0.483 0.000 2.453 138 L HA 0.469 4.808 4.340 -0.000 0.000 0.261 138 L C -0.142 176.908 176.870 0.299 0.000 1.179 138 L CA 0.102 55.188 54.840 0.410 0.000 0.813 138 L CB 0.160 42.396 42.059 0.295 0.000 1.110 138 L HN 0.658 nan 8.230 nan 0.000 0.466 139 D N 1.206 121.746 120.400 0.232 0.000 2.348 139 D HA 0.204 4.844 4.640 -0.000 0.000 0.249 139 D C 0.113 176.479 176.300 0.110 0.000 1.110 139 D CA 0.296 54.363 54.000 0.112 0.000 0.967 139 D CB 1.258 42.116 40.800 0.097 0.000 1.139 139 D HN 0.666 nan 8.370 nan 0.000 0.466 140 S N -0.535 115.198 115.700 0.056 0.000 3.559 140 S HA -0.079 4.391 4.470 -0.000 0.000 0.369 140 S C 0.322 175.002 174.600 0.132 0.000 0.987 140 S CA 0.623 58.873 58.200 0.082 0.000 1.187 140 S CB -1.186 62.075 63.200 0.102 0.000 0.914 140 S HN 0.754 nan 8.310 nan 0.000 0.480 141 G N 0.432 109.290 108.800 0.096 0.000 2.827 141 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 141 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 141 G C 0.536 175.469 174.900 0.055 0.000 1.362 141 G CA 0.032 45.183 45.100 0.085 0.000 0.809 141 G HN 0.661 nan 8.290 nan 0.000 0.522 142 S N -1.207 114.505 115.700 0.021 0.000 2.423 142 S HA -0.078 4.391 4.470 -0.000 0.000 0.231 142 S C 2.006 176.619 174.600 0.021 0.000 1.014 142 S CA 2.179 60.388 58.200 0.015 0.000 0.965 142 S CB -0.442 62.746 63.200 -0.020 0.000 0.785 142 S HN 0.474 nan 8.310 nan 0.000 0.495 143 T N 2.214 116.781 114.554 0.022 0.000 2.737 143 T HA 0.000 4.350 4.350 -0.000 0.000 0.265 143 T C 1.760 176.624 174.700 0.273 0.000 1.038 143 T CA 1.486 63.640 62.100 0.091 0.000 1.144 143 T CB -0.281 68.631 68.868 0.072 0.000 0.866 143 T HN 0.518 nan 8.240 nan 0.000 0.434 144 K N 0.796 121.326 120.400 0.217 0.000 2.097 144 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 144 K C 2.226 178.836 176.600 0.017 0.000 1.049 144 K CA 1.118 57.532 56.287 0.213 0.000 0.933 144 K CB 0.063 32.609 32.500 0.078 0.000 0.717 144 K HN 0.213 nan 8.250 nan 0.000 0.442 145 E N 0.002 120.190 120.200 -0.020 0.000 2.150 145 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 145 E C 1.770 178.286 176.600 -0.141 0.000 0.985 145 E CA 0.793 57.122 56.400 -0.117 0.000 0.814 145 E CB -0.242 29.428 29.700 -0.049 0.000 0.752 145 E HN 0.353 nan 8.360 nan 0.000 0.466 146 F N 0.834 120.655 119.950 -0.215 0.000 2.095 146 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 146 F C 1.986 177.531 175.800 -0.426 0.000 1.104 146 F CA 1.403 59.196 58.000 -0.344 0.000 1.232 146 F CB -0.303 38.412 39.000 -0.475 0.000 0.987 146 F HN -0.128 nan 8.300 nan 0.000 0.475 147 F N 0.472 120.379 119.950 -0.072 0.000 2.146 147 F HA -0.043 4.483 4.527 -0.000 0.000 0.298 147 F C 2.693 178.135 175.800 -0.597 0.000 1.096 147 F CA 1.661 59.585 58.000 -0.127 0.000 1.275 147 F CB -0.869 38.295 39.000 0.274 0.000 1.008 147 F HN -0.137 nan 8.300 nan 0.000 0.480 148 R N 0.328 120.240 120.500 -0.981 0.000 2.096 148 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 148 R C 1.819 177.693 176.300 -0.710 0.000 1.127 148 R CA 1.204 56.360 56.100 -1.572 0.000 0.968 148 R CB 0.042 29.612 30.300 -1.217 0.000 0.861 148 R HN 0.028 nan 8.270 nan 0.000 0.440 149 R N -0.017 120.198 120.500 -0.474 0.000 2.312 149 R HA 0.135 4.475 4.340 -0.000 0.000 0.205 149 R C 0.532 176.658 176.300 -0.290 0.000 0.904 149 R CA 0.076 55.991 56.100 -0.308 0.000 1.052 149 R CB 0.122 30.278 30.300 -0.241 0.000 1.014 149 R HN 0.018 nan 8.270 nan 0.000 0.503 150 S N 1.261 116.738 115.700 -0.373 0.000 2.549 150 S HA 0.253 4.723 4.470 -0.000 0.000 0.283 150 S C 1.039 175.575 174.600 -0.107 0.000 1.320 150 S CA 0.421 58.434 58.200 -0.312 0.000 1.058 150 S CB 0.898 63.865 63.200 -0.389 0.000 0.882 150 S HN 0.414 nan 8.310 nan 0.000 0.498 151 K N 2.883 123.232 120.400 -0.085 0.000 2.358 151 K HA 0.331 4.651 4.320 -0.000 0.000 0.200 151 K C 0.572 177.153 176.600 -0.032 0.000 1.030 151 K CA 0.485 56.751 56.287 -0.036 0.000 1.097 151 K CB -0.543 31.933 32.500 -0.040 0.000 0.862 151 K HN 1.058 nan 8.250 nan 0.000 0.534 152 I N -2.084 118.460 120.570 -0.044 0.000 2.428 152 I HA 0.744 4.914 4.170 -0.000 0.000 0.289 152 I C 1.561 177.607 176.117 -0.119 0.000 1.019 152 I CA -0.747 60.488 61.300 -0.108 0.000 1.351 152 I CB -0.042 37.845 38.000 -0.188 0.000 1.412 152 I HN 0.437 nan 8.210 nan 0.000 0.513 153 A N 5.005 127.760 122.820 -0.108 0.000 1.882 153 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 153 A C 2.117 179.673 177.584 -0.046 0.000 1.253 153 A CA 2.925 54.925 52.037 -0.060 0.000 0.664 153 A CB -1.485 nan 19.000 nan 0.000 0.838 153 A HN 1.326 nan 8.150 nan 0.000 0.460 154 V N -1.060 118.750 119.914 -0.172 0.000 2.287 154 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 154 V C 2.393 178.586 176.094 0.166 0.000 1.053 154 V CA 2.244 64.488 62.300 -0.093 0.000 1.027 154 V CB -1.112 30.566 31.823 -0.242 0.000 0.646 154 V HN 0.544 nan 8.190 nan 0.000 0.447 155 F N 1.377 121.461 119.950 0.223 0.000 2.186 155 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 155 F C 2.562 178.595 175.800 0.389 0.000 1.090 155 F CA 0.686 58.908 58.000 0.371 0.000 1.307 155 F CB -1.753 37.342 39.000 0.159 0.000 1.019 155 F HN 0.368 nan 8.300 nan 0.000 0.489 156 D N 0.372 120.998 120.400 0.376 0.000 2.117 156 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 156 D C 2.166 178.675 176.300 0.349 0.000 0.987 156 D CA 1.562 55.763 54.000 0.335 0.000 0.829 156 D CB -0.677 nan 40.800 nan 0.000 0.961 156 D HN 0.344 nan 8.370 nan 0.000 0.460 157 K N -0.947 119.618 120.400 0.275 0.000 2.057 157 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 157 K C 2.393 179.189 176.600 0.327 0.000 1.050 157 K CA 1.177 57.607 56.287 0.238 0.000 0.935 157 K CB -0.210 32.389 32.500 0.165 0.000 0.715 157 K HN 0.375 nan 8.250 nan 0.000 0.439 158 M N -0.418 119.444 119.600 0.437 0.000 2.175 158 M HA -0.186 4.293 4.480 -0.000 0.000 0.264 158 M C 2.060 178.652 176.300 0.486 0.000 1.063 158 M CA 1.483 57.105 55.300 0.537 0.000 1.119 158 M CB -0.407 32.523 32.600 0.551 0.000 1.377 158 M HN 0.418 nan 8.290 nan 0.000 0.415 159 W N 1.158 122.661 121.300 0.339 0.000 2.379 159 W HA -0.178 4.481 4.660 -0.000 0.000 0.307 159 W C 1.694 178.317 176.519 0.174 0.000 1.200 159 W CA 1.680 59.184 57.345 0.266 0.000 1.297 159 W CB -0.321 29.320 29.460 0.302 0.000 1.140 159 W HN 0.144 nan 8.180 nan 0.000 0.507 160 T N 0.510 115.091 114.554 0.044 0.000 2.737 160 T HA -0.327 4.022 4.350 -0.000 0.000 0.269 160 T C 1.301 175.908 174.700 -0.154 0.000 1.040 160 T CA 2.140 64.177 62.100 -0.105 0.000 1.142 160 T CB -0.852 68.054 68.868 0.064 0.000 0.861 160 T HN 0.412 nan 8.240 nan 0.000 0.456 161 Y N 1.353 121.573 120.300 -0.134 0.000 2.153 161 Y HA 0.029 4.578 4.550 -0.000 0.000 0.289 161 Y C 2.298 178.004 175.900 -0.324 0.000 1.127 161 Y CA 1.102 59.089 58.100 -0.188 0.000 1.131 161 Y CB -0.487 37.893 38.460 -0.133 0.000 0.995 161 Y HN 0.073 nan 8.280 nan 0.000 0.505 162 M N 0.886 120.044 119.600 -0.737 0.000 2.108 162 M HA -0.220 4.259 4.480 -0.000 0.000 0.261 162 M C 2.342 178.214 176.300 -0.714 0.000 1.066 162 M CA 2.369 57.136 55.300 -0.888 0.000 1.107 162 M CB -0.467 31.886 32.600 -0.412 0.000 1.356 162 M HN 0.390 nan 8.290 nan 0.000 0.406 163 R N -0.532 119.495 120.500 -0.788 0.000 2.148 163 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 163 R C 1.293 177.373 176.300 -0.367 0.000 1.103 163 R CA 1.708 57.412 56.100 -0.660 0.000 0.983 163 R CB -0.401 29.184 30.300 -1.192 0.000 0.874 163 R HN 0.149 nan 8.270 nan 0.000 0.451 164 S N 0.192 115.645 115.700 -0.412 0.000 2.523 164 S HA 0.331 4.801 4.470 -0.000 0.000 0.217 164 S C 0.514 174.938 174.600 -0.293 0.000 0.996 164 S CA -0.094 57.941 58.200 -0.276 0.000 0.921 164 S CB 0.914 63.989 63.200 -0.208 0.000 0.829 164 S HN 0.516 nan 8.310 nan 0.000 0.495 165 A N 2.074 124.604 122.820 -0.484 0.000 2.498 165 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 165 A C 0.134 177.564 177.584 -0.257 0.000 1.068 165 A CA 0.252 52.017 52.037 -0.454 0.000 0.766 165 A CB 0.194 18.714 19.000 -0.801 0.000 1.003 165 A HN 0.410 nan 8.150 nan 0.000 0.497 166 E N 1.916 122.022 120.200 -0.156 0.000 2.275 166 E HA 0.425 4.775 4.350 -0.000 0.000 0.270 166 E C -2.309 174.251 176.600 -0.067 0.000 0.882 166 E CA -1.523 54.819 56.400 -0.097 0.000 0.758 166 E CB 1.487 31.146 29.700 -0.069 0.000 1.195 166 E HN 0.764 nan 8.360 nan 0.000 0.419 167 P HA 0.032 nan 4.420 nan 0.000 0.273 167 P C -0.080 177.163 177.300 -0.095 0.000 1.250 167 P CA -0.497 62.565 63.100 -0.064 0.000 0.793 167 P CB 0.726 32.395 31.700 -0.053 0.000 1.011 168 S N -0.546 115.111 115.700 -0.073 0.000 2.573 168 S HA 0.006 4.476 4.470 -0.000 0.000 0.297 168 S C 1.160 175.667 174.600 -0.155 0.000 1.280 168 S CA -0.216 57.934 58.200 -0.084 0.000 1.061 168 S CB -0.191 63.036 63.200 0.044 0.000 0.812 168 S HN 0.345 nan 8.310 nan 0.000 0.500 169 V N 3.259 122.962 119.914 -0.351 0.000 3.647 169 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 169 V C 0.139 176.091 176.094 -0.237 0.000 1.314 169 V CA -0.167 61.965 62.300 -0.281 0.000 1.125 169 V CB -1.100 30.490 31.823 -0.390 0.000 0.907 169 V HN 0.607 nan 8.190 nan 0.000 0.434 170 F N 1.696 121.696 119.950 0.084 0.000 2.371 170 F HA 0.709 5.235 4.527 -0.000 0.000 0.329 170 F C 0.320 176.175 175.800 0.092 0.000 1.107 170 F CA -0.809 57.271 58.000 0.134 0.000 1.137 170 F CB 1.525 40.594 39.000 0.114 0.000 1.214 170 F HN 0.034 nan 8.300 nan 0.000 0.536 171 V N -0.866 119.242 119.914 0.323 0.000 3.001 171 V HA 0.823 4.942 4.120 -0.000 0.000 0.314 171 V C 0.484 176.683 176.094 0.176 0.000 1.099 171 V CA -0.772 61.624 62.300 0.160 0.000 0.989 171 V CB 1.102 32.944 31.823 0.032 0.000 1.040 171 V HN 0.816 nan 8.190 nan 0.000 0.434 172 R N 0.928 121.495 120.500 0.112 0.000 2.119 172 R HA 0.349 4.688 4.340 -0.000 0.000 0.222 172 R C 1.150 177.529 176.300 0.131 0.000 1.088 172 R CA 1.596 57.762 56.100 0.111 0.000 0.984 172 R CB -1.042 29.300 30.300 0.070 0.000 0.884 172 R HN 1.333 nan 8.270 nan 0.000 0.447 173 T N -5.702 108.923 114.554 0.119 0.000 2.896 173 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 173 T C 0.840 175.631 174.700 0.151 0.000 1.108 173 T CA 0.165 62.351 62.100 0.144 0.000 1.004 173 T CB 1.768 70.693 68.868 0.095 0.000 1.159 173 T HN 0.016 nan 8.240 nan 0.000 0.499 174 T N 1.339 116.023 114.554 0.216 0.000 2.720 174 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 174 T C 2.389 177.165 174.700 0.127 0.000 1.037 174 T CA 1.751 64.007 62.100 0.260 0.000 1.144 174 T CB -0.826 68.219 68.868 0.294 0.000 0.864 174 T HN 0.868 nan 8.240 nan 0.000 0.444 175 A N 1.181 124.060 122.820 0.099 0.000 1.978 175 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 175 A C 2.189 179.768 177.584 -0.008 0.000 1.170 175 A CA 1.928 53.999 52.037 0.057 0.000 0.636 175 A CB -0.586 18.448 19.000 0.058 0.000 0.810 175 A HN 0.614 nan 8.150 nan 0.000 0.448 176 E N -0.744 119.437 120.200 -0.032 0.000 2.106 176 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 176 E C 2.053 178.529 176.600 -0.206 0.000 0.984 176 E CA 0.847 57.196 56.400 -0.086 0.000 0.806 176 E CB -0.336 29.332 29.700 -0.053 0.000 0.750 176 E HN 0.543 nan 8.360 nan 0.000 0.458 177 G N 0.227 108.810 108.800 -0.362 0.000 2.402 177 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 177 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 177 G C 1.623 176.264 174.900 -0.432 0.000 1.162 177 G CA 0.788 45.390 45.100 -0.831 0.000 0.777 177 G HN 0.202 nan 8.290 nan 0.000 0.539 178 V N 1.564 121.367 119.914 -0.185 0.000 2.358 178 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 178 V C 3.309 179.403 176.094 0.000 0.000 1.047 178 V CA 1.942 64.250 62.300 0.014 0.000 1.035 178 V CB -0.783 31.089 31.823 0.081 0.000 0.658 178 V HN 0.460 nan 8.190 nan 0.000 0.452 179 A N -0.013 122.783 122.820 -0.040 0.000 1.933 179 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 179 A C 2.404 179.954 177.584 -0.056 0.000 1.175 179 A CA 2.003 54.018 52.037 -0.036 0.000 0.628 179 A CB -0.541 18.433 19.000 -0.043 0.000 0.814 179 A HN 0.489 nan 8.150 nan 0.000 0.444 180 R N -0.523 119.904 120.500 -0.122 0.000 2.092 180 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 180 R C 1.871 178.157 176.300 -0.024 0.000 1.119 180 R CA 1.502 57.484 56.100 -0.197 0.000 0.970 180 R CB -0.307 29.683 30.300 -0.517 0.000 0.864 180 R HN 0.304 nan 8.270 nan 0.000 0.440 181 V N 0.933 120.925 119.914 0.129 0.000 2.307 181 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 181 V C 2.332 178.498 176.094 0.120 0.000 1.045 181 V CA 1.928 64.371 62.300 0.238 0.000 1.024 181 V CB -0.467 31.497 31.823 0.234 0.000 0.651 181 V HN 0.376 nan 8.190 nan 0.000 0.449 182 R N 0.451 120.994 120.500 0.071 0.000 2.120 182 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 182 R C 2.354 178.673 176.300 0.032 0.000 1.123 182 R CA 1.832 57.959 56.100 0.046 0.000 0.975 182 R CB -0.369 29.950 30.300 0.031 0.000 0.866 182 R HN 0.573 nan 8.270 nan 0.000 0.446 183 K N 0.103 120.513 120.400 0.016 0.000 2.379 183 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 183 K C 1.498 178.105 176.600 0.012 0.000 1.031 183 K CA 0.682 56.971 56.287 0.004 0.000 1.037 183 K CB 0.274 32.762 32.500 -0.019 0.000 0.824 183 K HN 0.031 nan 8.250 nan 0.000 0.516 184 S N 0.772 116.493 115.700 0.036 0.000 2.634 184 S HA 0.147 4.617 4.470 -0.000 0.000 0.221 184 S C -0.045 174.591 174.600 0.061 0.000 0.952 184 S CA -0.046 58.186 58.200 0.052 0.000 0.930 184 S CB -0.192 63.068 63.200 0.099 0.000 0.780 184 S HN 0.613 nan 8.310 nan 0.000 0.498 185 K N 0.417 120.846 120.400 0.050 0.000 3.016 185 K HA -0.228 4.092 4.320 -0.000 0.000 0.262 185 K C 0.822 177.452 176.600 0.050 0.000 1.043 185 K CA 0.356 56.668 56.287 0.043 0.000 0.761 185 K CB -2.050 30.469 32.500 0.031 0.000 1.230 185 K HN 0.580 nan 8.250 nan 0.000 0.485 186 G N -0.380 108.460 108.800 0.067 0.000 2.176 186 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.253 186 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.253 186 G C 0.600 175.545 174.900 0.076 0.000 0.979 186 G CA 0.462 45.601 45.100 0.065 0.000 0.641 186 G HN 0.199 nan 8.290 nan 0.000 0.530 187 K N -0.794 119.665 120.400 0.097 0.000 2.404 187 K HA 0.276 4.596 4.320 -0.000 0.000 0.194 187 K C -0.086 176.628 176.600 0.189 0.000 1.023 187 K CA -0.035 56.318 56.287 0.111 0.000 1.094 187 K CB 0.276 32.829 32.500 0.089 0.000 0.841 187 K HN 0.592 nan 8.250 nan 0.000 0.523 188 Y N 0.031 120.367 120.300 0.060 0.000 2.396 188 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 188 Y C -1.443 174.525 175.900 0.113 0.000 1.034 188 Y CA -1.216 56.935 58.100 0.085 0.000 1.057 188 Y CB 1.527 40.019 38.460 0.053 0.000 1.220 188 Y HN -0.039 nan 8.280 nan 0.000 0.440 189 A N 4.889 127.485 122.820 -0.373 0.000 2.355 189 A HA 0.667 4.987 4.320 -0.000 0.000 0.324 189 A C -2.406 174.966 177.584 -0.353 0.000 1.117 189 A CA -0.560 51.356 52.037 -0.202 0.000 0.785 189 A CB 0.921 19.858 19.000 -0.106 0.000 1.254 189 A HN 0.680 nan 8.150 nan 0.000 0.453 190 Y N 1.586 121.774 120.300 -0.185 0.000 2.364 190 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 190 Y C -1.080 174.826 175.900 0.011 0.000 0.975 190 Y CA -1.343 56.721 58.100 -0.060 0.000 1.089 190 Y CB 1.440 39.990 38.460 0.149 0.000 1.192 190 Y HN 0.551 nan 8.280 nan 0.000 0.454 191 L N 8.091 129.121 121.223 -0.322 0.000 2.257 191 L HA 0.567 4.907 4.340 -0.000 0.000 0.290 191 L C -0.630 175.906 176.870 -0.556 0.000 1.044 191 L CA -0.375 54.293 54.840 -0.286 0.000 0.810 191 L CB 0.498 42.514 42.059 -0.072 0.000 1.193 191 L HN 0.659 nan 8.230 nan 0.000 0.425 192 L N -0.105 120.875 121.223 -0.405 0.000 2.600 192 L HA 0.632 4.972 4.340 -0.000 0.000 0.257 192 L C -0.868 175.918 176.870 -0.141 0.000 1.048 192 L CA -1.105 53.536 54.840 -0.331 0.000 0.869 192 L CB 1.881 43.715 42.059 -0.375 0.000 1.482 192 L HN 0.325 nan 8.230 nan 0.000 0.408 193 E N 0.685 120.840 120.200 -0.075 0.000 2.392 193 E HA 0.069 4.419 4.350 -0.000 0.000 0.264 193 E C 0.961 177.573 176.600 0.019 0.000 1.024 193 E CA 0.484 56.856 56.400 -0.047 0.000 0.903 193 E CB 1.298 30.996 29.700 -0.003 0.000 0.963 193 E HN 0.761 nan 8.360 nan 0.000 0.432 194 S N 1.847 117.536 115.700 -0.018 0.000 2.392 194 S HA -0.301 4.169 4.470 -0.000 0.000 0.232 194 S C 1.992 176.675 174.600 0.138 0.000 1.041 194 S CA 1.989 60.209 58.200 0.033 0.000 1.026 194 S CB -0.998 62.190 63.200 -0.021 0.000 0.845 194 S HN 0.756 nan 8.310 nan 0.000 0.465 195 T N 0.466 115.115 114.554 0.158 0.000 2.684 195 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 195 T C 1.880 176.914 174.700 0.557 0.000 1.036 195 T CA 1.597 63.914 62.100 0.361 0.000 1.148 195 T CB -0.554 68.558 68.868 0.406 0.000 0.863 195 T HN 0.223 nan 8.240 nan 0.000 0.436 196 M N 1.745 121.585 119.600 0.400 0.000 2.132 196 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 196 M C 2.354 178.837 176.300 0.306 0.000 1.065 196 M CA 1.040 56.545 55.300 0.342 0.000 1.122 196 M CB -1.628 31.138 32.600 0.277 0.000 1.365 196 M HN 0.313 nan 8.290 nan 0.000 0.411 197 N N 0.932 119.776 118.700 0.240 0.000 2.084 197 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 197 N C 1.531 177.170 175.510 0.215 0.000 1.030 197 N CA 1.573 54.738 53.050 0.193 0.000 0.849 197 N CB -0.085 38.479 38.487 0.128 0.000 1.012 197 N HN 0.437 nan 8.380 nan 0.000 0.423 198 E N -1.129 119.242 120.200 0.284 0.000 2.110 198 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 198 E C 1.716 178.517 176.600 0.334 0.000 0.988 198 E CA 0.977 57.583 56.400 0.344 0.000 0.804 198 E CB -0.247 29.716 29.700 0.438 0.000 0.745 198 E HN 0.466 nan 8.360 nan 0.000 0.458 199 Y N 1.377 121.765 120.300 0.146 0.000 2.114 199 Y HA -0.219 4.330 4.550 -0.000 0.000 0.284 199 Y C 1.959 177.788 175.900 -0.119 0.000 1.143 199 Y CA 1.322 59.261 58.100 -0.268 0.000 1.135 199 Y CB -0.095 37.993 38.460 -0.621 0.000 0.980 199 Y HN -0.039 nan 8.280 nan 0.000 0.499 200 I N 0.876 121.408 120.570 -0.064 0.000 2.361 200 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 200 I C 2.351 178.409 176.117 -0.098 0.000 1.133 200 I CA 1.676 62.904 61.300 -0.120 0.000 1.413 200 I CB -1.388 36.660 38.000 0.080 0.000 1.073 200 I HN 0.431 nan 8.210 nan 0.000 0.424 201 E N 0.568 120.764 120.200 -0.007 0.000 2.265 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 201 E C 1.365 177.961 176.600 -0.006 0.000 0.996 201 E CA 0.828 57.244 56.400 0.027 0.000 0.832 201 E CB 0.263 30.018 29.700 0.092 0.000 0.756 201 E HN 0.404 nan 8.360 nan 0.000 0.491 202 Q N 0.268 120.020 119.800 -0.079 0.000 2.246 202 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 202 Q C -0.359 175.536 176.000 -0.175 0.000 0.883 202 Q CA 0.191 55.945 55.803 -0.082 0.000 0.952 202 Q CB 0.659 29.373 28.738 -0.041 0.000 1.078 202 Q HN 0.036 nan 8.270 nan 0.000 0.493 203 R N 0.523 120.892 120.500 -0.218 0.000 2.589 203 R HA 0.421 4.760 4.340 -0.000 0.000 0.293 203 R C 0.003 176.246 176.300 -0.095 0.000 0.963 203 R CA -0.713 55.266 56.100 -0.202 0.000 0.905 203 R CB 1.224 31.350 30.300 -0.290 0.000 1.144 203 R HN -0.075 nan 8.270 nan 0.000 0.459 204 K N 2.613 122.976 120.400 -0.062 0.000 2.319 204 K HA 0.084 4.403 4.320 -0.000 0.000 0.265 204 K C -1.335 175.252 176.600 -0.022 0.000 1.000 204 K CA -0.939 55.331 56.287 -0.029 0.000 0.943 204 K CB 0.467 32.957 32.500 -0.016 0.000 0.950 204 K HN 0.325 nan 8.250 nan 0.000 0.485 205 P HA 0.055 nan 4.420 nan 0.000 0.258 205 P C -0.781 176.519 177.300 0.000 0.000 1.403 205 P CA -0.010 63.090 63.100 -0.002 0.000 0.826 205 P CB -0.485 31.217 31.700 0.005 0.000 1.414 206 c N 1.200 119.796 118.600 -0.006 0.000 4.028 206 c HA -0.123 4.447 4.570 -0.000 0.000 0.300 206 c C 1.148 175.245 174.090 0.013 0.000 1.399 206 c CA 1.010 57.339 56.329 0.001 0.000 2.051 206 c CB -3.066 39.447 42.510 0.004 0.000 1.318 206 c HN 0.528 nan 8.230 nan 0.000 0.696 207 D N -0.634 119.776 120.400 0.017 0.000 2.431 207 D HA 0.165 4.805 4.640 -0.000 0.000 0.213 207 D C 0.572 176.894 176.300 0.037 0.000 1.130 207 D CA 0.781 54.796 54.000 0.026 0.000 0.834 207 D CB 0.061 40.876 40.800 0.025 0.000 0.985 207 D HN 0.696 nan 8.370 nan 0.000 0.504 208 T N -1.639 112.939 114.554 0.040 0.000 2.930 208 T HA 0.747 5.097 4.350 -0.000 0.000 0.290 208 T C -0.000 174.733 174.700 0.055 0.000 1.052 208 T CA -0.941 61.193 62.100 0.056 0.000 1.017 208 T CB 2.258 71.171 68.868 0.075 0.000 1.137 208 T HN 0.233 nan 8.240 nan 0.000 0.511 209 M N -0.311 119.326 119.600 0.062 0.000 2.534 209 M HA 0.556 5.036 4.480 -0.000 0.000 0.280 209 M C -1.391 174.947 176.300 0.062 0.000 1.217 209 M CA -1.106 54.230 55.300 0.061 0.000 0.893 209 M CB 2.296 34.925 32.600 0.048 0.000 1.730 209 M HN 0.707 nan 8.290 nan 0.000 0.483 210 K N 2.455 122.894 120.400 0.065 0.000 2.297 210 K HA 0.613 4.933 4.320 -0.000 0.000 0.286 210 K C -1.070 175.552 176.600 0.037 0.000 1.053 210 K CA -0.563 55.758 56.287 0.055 0.000 0.940 210 K CB 0.987 33.528 32.500 0.068 0.000 1.019 210 K HN 0.683 nan 8.250 nan 0.000 0.475 211 V N 0.827 120.756 119.914 0.024 0.000 2.769 211 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 211 V C 0.289 176.388 176.094 0.009 0.000 1.061 211 V CA -0.056 62.253 62.300 0.015 0.000 0.931 211 V CB 0.723 32.551 31.823 0.009 0.000 1.010 211 V HN 1.104 nan 8.190 nan 0.000 0.433 212 G N 1.898 110.704 108.800 0.009 0.000 2.782 212 G HA2 0.327 4.287 3.960 -0.000 0.000 0.228 212 G HA3 0.327 4.287 3.960 -0.000 0.000 0.228 212 G C 0.180 175.085 174.900 0.008 0.000 1.372 212 G CA -0.054 45.052 45.100 0.010 0.000 0.862 212 G HN 2.006 nan 8.290 nan 0.000 0.547 213 G N -0.648 108.158 108.800 0.010 0.000 2.535 213 G HA2 0.550 4.510 3.960 -0.000 0.000 0.303 213 G HA3 0.550 4.510 3.960 -0.000 0.000 0.303 213 G C 0.013 174.907 174.900 -0.010 0.000 1.237 213 G CA -0.241 44.860 45.100 0.001 0.000 0.986 213 G HN 0.832 nan 8.290 nan 0.000 0.494 214 N N -0.644 118.035 118.700 -0.034 0.000 2.518 214 N HA 0.121 4.861 4.740 -0.000 0.000 0.266 214 N C 1.134 176.599 175.510 -0.074 0.000 1.196 214 N CA -0.596 52.407 53.050 -0.077 0.000 0.947 214 N CB 1.581 40.006 38.487 -0.104 0.000 1.098 214 N HN 0.140 nan 8.380 nan 0.000 0.450 215 L N 0.716 121.847 121.223 -0.154 0.000 2.240 215 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 215 L C 0.703 177.469 176.870 -0.174 0.000 1.106 215 L CA 1.364 56.109 54.840 -0.158 0.000 0.793 215 L CB -0.624 41.153 42.059 -0.469 0.000 0.927 215 L HN 0.689 nan 8.230 nan 0.000 0.446 216 D N -3.965 116.264 120.400 -0.286 0.000 2.812 216 D HA 0.412 5.052 4.640 -0.000 0.000 0.318 216 D C -0.866 175.323 176.300 -0.185 0.000 1.234 216 D CA -0.717 53.156 54.000 -0.211 0.000 0.989 216 D CB 1.095 41.698 40.800 -0.328 0.000 1.442 216 D HN -0.256 nan 8.370 nan 0.000 0.537 217 S N -1.023 114.587 115.700 -0.150 0.000 2.614 217 S HA 0.677 5.147 4.470 -0.000 0.000 0.288 217 S C -0.630 173.871 174.600 -0.165 0.000 1.137 217 S CA -0.922 57.188 58.200 -0.150 0.000 0.992 217 S CB 1.365 64.501 63.200 -0.106 0.000 1.026 217 S HN 0.669 nan 8.310 nan 0.000 0.486 218 K N 0.992 121.264 120.400 -0.212 0.000 2.315 218 K HA 0.857 5.177 4.320 -0.000 0.000 0.264 218 K C -0.551 175.871 176.600 -0.297 0.000 0.928 218 K CA -1.229 54.921 56.287 -0.227 0.000 0.768 218 K CB 0.811 33.176 32.500 -0.225 0.000 1.477 218 K HN 0.662 nan 8.250 nan 0.000 0.363 219 G N -0.403 108.202 108.800 -0.325 0.000 2.660 219 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 219 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 219 G C -2.060 172.618 174.900 -0.371 0.000 1.432 219 G CA -0.612 44.240 45.100 -0.415 0.000 0.807 219 G HN 0.271 nan 8.290 nan 0.000 0.485 220 Y N -0.241 119.759 120.300 -0.499 0.000 2.334 220 Y HA 0.714 5.264 4.550 -0.000 0.000 0.328 220 Y C 0.899 176.482 175.900 -0.528 0.000 1.130 220 Y CA -0.992 56.754 58.100 -0.589 0.000 1.163 220 Y CB 1.994 39.863 38.460 -0.985 0.000 1.207 220 Y HN 0.733 nan 8.280 nan 0.000 0.471 221 G N 2.221 111.084 108.800 0.106 0.000 2.574 221 G HA2 0.614 4.574 3.960 -0.000 0.000 0.299 221 G HA3 0.614 4.574 3.960 -0.000 0.000 0.299 221 G C -1.320 173.970 174.900 0.650 0.000 1.298 221 G CA -0.949 44.389 45.100 0.396 0.000 0.952 221 G HN 0.546 nan 8.290 nan 0.000 0.477 222 I N 1.437 122.327 120.570 0.532 0.000 2.416 222 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 222 I C 0.812 177.027 176.117 0.163 0.000 1.051 222 I CA -0.182 61.292 61.300 0.290 0.000 1.375 222 I CB 1.350 39.436 38.000 0.142 0.000 1.407 222 I HN 0.500 nan 8.210 nan 0.000 0.516 223 A N 5.195 128.014 122.820 -0.001 0.000 2.325 223 A HA 0.845 5.164 4.320 -0.000 0.000 0.333 223 A C -0.083 177.364 177.584 -0.228 0.000 1.155 223 A CA -0.390 51.476 52.037 -0.286 0.000 0.814 223 A CB 1.126 19.789 19.000 -0.563 0.000 1.206 223 A HN 0.728 nan 8.150 nan 0.000 0.482 224 T N -0.388 114.009 114.554 -0.263 0.000 2.896 224 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 224 T C -3.207 171.354 174.700 -0.232 0.000 1.108 224 T CA -2.050 59.929 62.100 -0.203 0.000 1.004 224 T CB 1.472 70.256 68.868 -0.140 0.000 1.159 224 T HN 0.294 nan 8.240 nan 0.000 0.499 225 P HA 0.233 nan 4.420 nan 0.000 0.268 225 P C -0.376 176.822 177.300 -0.171 0.000 1.205 225 P CA -0.427 62.554 63.100 -0.199 0.000 0.771 225 P CB 0.351 31.954 31.700 -0.161 0.000 0.858 226 K N 2.067 122.361 120.400 -0.176 0.000 2.491 226 K HA 0.201 4.521 4.320 -0.000 0.000 0.279 226 K C 1.250 177.790 176.600 -0.099 0.000 1.026 226 K CA 1.439 57.645 56.287 -0.134 0.000 1.070 226 K CB -0.679 31.743 32.500 -0.130 0.000 0.887 226 K HN 0.777 nan 8.250 nan 0.000 0.481 227 G N 2.049 110.802 108.800 -0.078 0.000 2.148 227 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 227 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 227 G C 0.106 174.969 174.900 -0.061 0.000 0.981 227 G CA 0.445 45.509 45.100 -0.060 0.000 0.670 227 G HN 0.684 nan 8.290 nan 0.000 0.528 228 S N -0.039 115.616 115.700 -0.075 0.000 2.572 228 S HA 0.504 4.974 4.470 -0.000 0.000 0.279 228 S C 1.995 176.561 174.600 -0.057 0.000 1.341 228 S CA 0.888 59.042 58.200 -0.077 0.000 1.043 228 S CB 0.982 64.122 63.200 -0.099 0.000 0.887 228 S HN 1.496 nan 8.310 nan 0.000 0.516 229 S N 4.378 120.046 115.700 -0.054 0.000 2.453 229 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 229 S C 1.729 176.312 174.600 -0.027 0.000 1.005 229 S CA 0.494 58.673 58.200 -0.035 0.000 0.949 229 S CB -0.547 62.635 63.200 -0.031 0.000 0.774 229 S HN 0.721 nan 8.310 nan 0.000 0.510 230 L N 1.311 122.505 121.223 -0.049 0.000 2.217 230 L HA 0.106 4.446 4.340 -0.000 0.000 0.211 230 L C 2.885 179.753 176.870 -0.003 0.000 1.107 230 L CA 0.692 55.513 54.840 -0.032 0.000 0.783 230 L CB -1.185 40.810 42.059 -0.107 0.000 0.919 230 L HN 0.515 nan 8.230 nan 0.000 0.442 231 G N 0.779 109.566 108.800 -0.021 0.000 2.574 231 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.220 231 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.220 231 G C 1.298 176.208 174.900 0.017 0.000 1.173 231 G CA 1.549 46.644 45.100 -0.008 0.000 0.772 231 G HN 0.418 nan 8.290 nan 0.000 0.585 232 N N 0.972 119.682 118.700 0.017 0.000 2.043 232 N HA -0.006 4.734 4.740 -0.000 0.000 0.193 232 N C 2.416 177.948 175.510 0.037 0.000 1.037 232 N CA 2.092 55.156 53.050 0.024 0.000 0.851 232 N CB -0.453 38.045 38.487 0.019 0.000 1.027 232 N HN 0.292 nan 8.380 nan 0.000 0.422 233 A N -0.096 122.753 122.820 0.048 0.000 1.902 233 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 233 A C 2.442 180.067 177.584 0.070 0.000 1.181 233 A CA 1.499 53.575 52.037 0.064 0.000 0.623 233 A CB -0.921 18.133 19.000 0.089 0.000 0.818 233 A HN 0.208 nan 8.150 nan 0.000 0.443 234 V N 0.858 120.821 119.914 0.081 0.000 2.343 234 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 234 V C 2.460 178.588 176.094 0.058 0.000 1.051 234 V CA 2.416 64.765 62.300 0.081 0.000 1.036 234 V CB -1.031 30.843 31.823 0.085 0.000 0.654 234 V HN 0.783 nan 8.190 nan 0.000 0.451 235 N N 0.100 118.833 118.700 0.056 0.000 2.142 235 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 235 N C 1.668 177.202 175.510 0.039 0.000 1.023 235 N CA 1.509 54.593 53.050 0.057 0.000 0.852 235 N CB -0.259 38.259 38.487 0.053 0.000 0.998 235 N HN 0.443 nan 8.380 nan 0.000 0.424 236 L N -0.384 120.858 121.223 0.031 0.000 2.141 236 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 236 L C 2.388 179.255 176.870 -0.004 0.000 1.094 236 L CA 1.073 55.923 54.840 0.017 0.000 0.763 236 L CB -0.577 41.495 42.059 0.022 0.000 0.908 236 L HN 0.250 nan 8.230 nan 0.000 0.437 237 A N -0.306 122.509 122.820 -0.007 0.000 1.898 237 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 237 A C 2.343 179.873 177.584 -0.089 0.000 1.181 237 A CA 1.456 53.452 52.037 -0.068 0.000 0.620 237 A CB -0.725 18.252 19.000 -0.038 0.000 0.819 237 A HN 0.158 nan 8.150 nan 0.000 0.442 238 V N 0.253 120.154 119.914 -0.022 0.000 2.295 238 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 238 V C 2.594 178.698 176.094 0.016 0.000 1.049 238 V CA 2.034 64.344 62.300 0.016 0.000 1.024 238 V CB -0.750 31.130 31.823 0.095 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.217 121.014 121.223 0.014 0.000 2.017 239 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 239 L C 2.597 179.457 176.870 -0.017 0.000 1.073 239 L CA 2.002 56.848 54.840 0.009 0.000 0.745 239 L CB -0.619 41.447 42.059 0.011 0.000 0.894 239 L HN 0.311 nan 8.230 nan 0.000 0.432 240 K N 0.853 121.225 120.400 -0.046 0.000 2.026 240 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 240 K C 1.967 178.508 176.600 -0.098 0.000 1.048 240 K CA 1.595 57.838 56.287 -0.074 0.000 0.929 240 K CB -0.371 32.065 32.500 -0.108 0.000 0.713 240 K HN 0.163 nan 8.250 nan 0.000 0.439 241 L N 0.664 121.803 121.223 -0.139 0.000 2.093 241 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 241 L C 2.309 179.155 176.870 -0.041 0.000 1.085 241 L CA 1.346 56.110 54.840 -0.126 0.000 0.755 241 L CB -0.648 41.314 42.059 -0.161 0.000 0.904 241 L HN 0.350 nan 8.230 nan 0.000 0.435 242 N N 0.514 119.210 118.700 -0.007 0.000 2.142 242 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 242 N C 1.732 177.249 175.510 0.011 0.000 1.023 242 N CA 1.431 54.497 53.050 0.026 0.000 0.852 242 N CB 0.057 38.573 38.487 0.048 0.000 0.998 242 N HN 0.281 nan 8.380 nan 0.000 0.424 243 E N -0.744 119.455 120.200 -0.001 0.000 2.204 243 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 243 E C 1.243 177.841 176.600 -0.003 0.000 0.990 243 E CA 0.684 57.083 56.400 -0.002 0.000 0.821 243 E CB 0.051 29.748 29.700 -0.005 0.000 0.750 243 E HN 0.420 nan 8.360 nan 0.000 0.477 244 Q N -0.839 118.955 119.800 -0.010 0.000 2.444 244 Q HA 0.047 4.386 4.340 -0.000 0.000 0.206 244 Q C 1.305 177.308 176.000 0.004 0.000 0.948 244 Q CA 0.856 56.656 55.803 -0.005 0.000 0.946 244 Q CB 0.926 29.656 28.738 -0.013 0.000 1.027 244 Q HN 0.427 nan 8.270 nan 0.000 0.513 245 G N 0.911 109.716 108.800 0.008 0.000 2.176 245 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 245 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 245 G C 0.717 175.632 174.900 0.025 0.000 0.979 245 G CA 0.503 45.614 45.100 0.019 0.000 0.641 245 G HN 0.396 nan 8.290 nan 0.000 0.530 246 L N 0.713 121.944 121.223 0.013 0.000 2.012 246 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 246 L C 2.769 179.654 176.870 0.025 0.000 1.073 246 L CA 2.679 57.525 54.840 0.009 0.000 0.748 246 L CB -0.447 41.599 42.059 -0.020 0.000 0.891 246 L HN 0.412 nan 8.230 nan 0.000 0.431 247 L N -0.681 120.571 121.223 0.049 0.000 2.083 247 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 247 L C 2.240 179.206 176.870 0.160 0.000 1.083 247 L CA 1.349 56.263 54.840 0.123 0.000 0.752 247 L CB -1.033 41.140 42.059 0.189 0.000 0.899 247 L HN 0.325 nan 8.230 nan 0.000 0.433 248 D N 0.625 121.086 120.400 0.103 0.000 2.117 248 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 248 D C 2.475 178.839 176.300 0.107 0.000 0.982 248 D CA 1.766 55.820 54.000 0.090 0.000 0.828 248 D CB -0.014 40.819 40.800 0.055 0.000 0.967 248 D HN 0.322 nan 8.370 nan 0.000 0.464 249 K N 0.904 121.357 120.400 0.088 0.000 2.097 249 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 249 K C 2.119 178.795 176.600 0.125 0.000 1.049 249 K CA 0.734 57.072 56.287 0.085 0.000 0.933 249 K CB -0.982 31.550 32.500 0.053 0.000 0.717 249 K HN -0.001 nan 8.250 nan 0.000 0.442 250 L N 0.920 122.231 121.223 0.146 0.000 2.093 250 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 250 L C 2.557 179.739 176.870 0.520 0.000 1.085 250 L CA 1.931 56.918 54.840 0.244 0.000 0.755 250 L CB -0.481 41.539 42.059 -0.065 0.000 0.904 250 L HN 0.504 nan 8.230 nan 0.000 0.435 251 K N -0.695 119.957 120.400 0.420 0.000 2.057 251 K HA -0.155 4.164 4.320 -0.000 0.000 0.206 251 K C 1.900 178.675 176.600 0.291 0.000 1.050 251 K CA 1.186 57.599 56.287 0.210 0.000 0.935 251 K CB 0.065 32.458 32.500 -0.179 0.000 0.715 251 K HN 0.295 nan 8.250 nan 0.000 0.439 252 N N 1.429 120.288 118.700 0.265 0.000 2.104 252 N HA -0.207 4.532 4.740 -0.000 0.000 0.190 252 N C 1.617 177.278 175.510 0.251 0.000 1.024 252 N CA 1.190 54.430 53.050 0.317 0.000 0.853 252 N CB -0.204 38.412 38.487 0.215 0.000 1.008 252 N HN 0.287 nan 8.380 nan 0.000 0.424 253 K N -0.125 120.368 120.400 0.154 0.000 2.002 253 K HA -0.139 4.180 4.320 -0.000 0.000 0.209 253 K C 1.625 178.137 176.600 -0.147 0.000 1.048 253 K CA 1.347 57.592 56.287 -0.070 0.000 0.930 253 K CB -0.185 32.172 32.500 -0.238 0.000 0.714 253 K HN 0.198 nan 8.250 nan 0.000 0.438 254 W N -0.936 120.555 121.300 0.318 0.000 2.863 254 W HA 0.053 4.713 4.660 -0.000 0.000 0.258 254 W C 1.885 178.521 176.519 0.195 0.000 1.298 254 W CA -0.450 57.049 57.345 0.257 0.000 1.451 254 W CB 0.068 29.683 29.460 0.258 0.000 1.107 254 W HN 0.209 nan 8.180 nan 0.000 0.641 255 W N -2.307 119.015 121.300 0.036 0.000 2.728 255 W HA -0.022 4.638 4.660 -0.000 0.000 0.270 255 W C 1.383 177.631 176.519 -0.451 0.000 1.150 255 W CA 0.743 57.915 57.345 -0.289 0.000 1.518 255 W CB -0.497 28.441 29.460 -0.871 0.000 1.069 255 W HN -0.105 nan 8.180 nan 0.000 0.590 256 Y N 0.028 120.544 120.300 0.360 0.000 2.539 256 Y HA 0.034 4.584 4.550 -0.000 0.000 0.284 256 Y C 1.995 177.957 175.900 0.104 0.000 1.134 256 Y CA 0.193 58.407 58.100 0.191 0.000 1.251 256 Y CB -1.050 37.508 38.460 0.163 0.000 1.260 256 Y HN -0.258 nan 8.280 nan 0.000 0.528 257 D N 0.877 121.394 120.400 0.195 0.000 2.178 257 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 257 D C 1.084 177.407 176.300 0.038 0.000 0.980 257 D CA 1.402 55.453 54.000 0.085 0.000 0.842 257 D CB -0.174 40.637 40.800 0.017 0.000 0.948 257 D HN 0.326 nan 8.370 nan 0.000 0.472 258 K N 0.495 120.910 120.400 0.025 0.000 2.410 258 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 258 K C 0.895 177.509 176.600 0.024 0.000 1.023 258 K CA -0.264 56.026 56.287 0.006 0.000 1.149 258 K CB 0.926 33.416 32.500 -0.017 0.000 0.859 258 K HN -0.034 nan 8.250 nan 0.000 0.514 259 G N 1.372 110.202 108.800 0.050 0.000 2.432 259 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.239 259 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.239 259 G C 0.075 174.984 174.900 0.015 0.000 1.291 259 G CA -0.224 44.897 45.100 0.034 0.000 0.863 259 G HN 0.286 nan 8.290 nan 0.000 0.560 260 E N 0.346 120.535 120.200 -0.018 0.000 2.481 260 E HA 0.103 4.453 4.350 -0.000 0.000 0.198 260 E C 0.395 176.993 176.600 -0.003 0.000 1.027 260 E CA -0.238 56.154 56.400 -0.013 0.000 0.900 260 E CB 0.414 30.095 29.700 -0.033 0.000 0.993 260 E HN 0.416 nan 8.360 nan 0.000 0.482 261 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 0.016 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568