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 3ilt_1_E 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 VNLAVLKLSE 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 0.000 176.625 176.600 0.041 0.000 0.988 4 K CA 0.000 56.303 56.287 0.026 0.000 0.838 4 K CB 0.000 32.504 32.500 0.006 0.000 1.064 5 T N 3.197 117.774 114.554 0.039 0.000 2.784 5 T HA 0.095 4.447 4.350 0.004 0.000 0.291 5 T C 0.195 174.918 174.700 0.039 0.000 0.942 5 T CA -0.270 61.868 62.100 0.063 0.000 1.161 5 T CB 0.460 69.351 68.868 0.039 0.000 0.885 5 T HN 0.319 nan 8.240 nan 0.000 0.534 6 V N 5.367 125.314 119.914 0.055 0.000 2.529 6 V HA 0.034 4.156 4.120 0.004 0.000 0.292 6 V C 0.626 176.734 176.094 0.024 0.000 1.028 6 V CA -0.291 61.962 62.300 -0.079 0.000 1.074 6 V CB 0.721 32.299 31.823 -0.409 0.000 0.958 6 V HN 0.632 nan 8.190 nan 0.000 0.481 7 V N 6.868 126.765 119.914 -0.028 0.000 2.389 7 V HA 0.193 4.316 4.120 0.004 0.000 0.264 7 V C 0.139 176.224 176.094 -0.016 0.000 1.049 7 V CA -0.205 62.096 62.300 0.000 0.000 0.932 7 V CB 1.311 33.122 31.823 -0.020 0.000 1.011 7 V HN 0.608 nan 8.190 nan 0.000 0.475 8 V N 4.572 124.508 119.914 0.036 0.000 2.347 8 V HA 0.313 4.435 4.120 0.004 0.000 0.280 8 V C 0.485 176.560 176.094 -0.031 0.000 1.021 8 V CA -0.257 62.045 62.300 0.004 0.000 0.847 8 V CB 1.725 33.586 31.823 0.065 0.000 0.990 8 V HN 0.895 nan 8.190 nan 0.000 0.444 9 T N 3.966 118.480 114.554 -0.067 0.000 2.856 9 T HA 0.563 4.915 4.350 0.004 0.000 0.292 9 T C -0.098 174.532 174.700 -0.117 0.000 0.980 9 T CA 0.239 62.285 62.100 -0.089 0.000 1.091 9 T CB 1.167 69.984 68.868 -0.086 0.000 0.936 9 T HN 0.939 nan 8.240 nan 0.000 0.503 10 T N 3.398 117.857 114.554 -0.158 0.000 2.645 10 T HA 0.703 5.055 4.350 0.004 0.000 0.300 10 T C -1.785 172.768 174.700 -0.245 0.000 1.210 10 T CA -0.667 61.318 62.100 -0.192 0.000 1.034 10 T CB 1.060 69.811 68.868 -0.197 0.000 1.537 10 T HN 0.681 nan 8.240 nan 0.000 0.492 11 I N 1.177 121.584 120.570 -0.272 0.000 2.752 11 I HA 0.499 4.671 4.170 0.004 0.000 0.295 11 I C -1.254 174.728 176.117 -0.225 0.000 1.219 11 I CA -1.115 60.004 61.300 -0.302 0.000 1.030 11 I CB 1.800 39.485 38.000 -0.526 0.000 1.259 11 I HN 0.586 nan 8.210 nan 0.000 0.423 12 L N 6.157 127.274 121.223 -0.176 0.000 2.515 12 L HA 0.265 4.607 4.340 0.004 0.000 0.281 12 L C -0.626 176.215 176.870 -0.048 0.000 1.131 12 L CA 0.463 55.237 54.840 -0.110 0.000 0.905 12 L CB -0.149 41.866 42.059 -0.074 0.000 1.246 12 L HN 0.465 nan 8.230 nan 0.000 0.463 13 E N 2.081 122.270 120.200 -0.018 0.000 2.294 13 E HA 0.269 4.622 4.350 0.004 0.000 0.272 13 E C -1.069 175.560 176.600 0.049 0.000 0.896 13 E CA -0.352 56.097 56.400 0.082 0.000 0.802 13 E CB 1.459 31.256 29.700 0.161 0.000 1.267 13 E HN 0.335 nan 8.360 nan 0.000 0.406 14 S N 5.584 121.245 115.700 -0.065 0.000 2.564 14 S HA 0.276 4.748 4.470 0.004 0.000 0.278 14 S C -1.917 172.174 174.600 -0.849 0.000 1.333 14 S CA -0.814 57.137 58.200 -0.414 0.000 1.048 14 S CB 0.909 63.969 63.200 -0.233 0.000 0.900 14 S HN 0.488 nan 8.310 nan 0.000 0.505 15 P HA 0.218 nan 4.420 nan 0.000 0.262 15 P C -0.168 176.531 177.300 -1.003 0.000 1.651 15 P CA -0.117 62.182 63.100 -1.334 0.000 1.119 15 P CB -0.073 30.654 31.700 -1.621 0.000 1.552 16 Y N 0.038 120.045 120.300 -0.488 0.000 2.153 16 Y HA -0.000 4.554 4.550 0.008 0.000 0.289 16 Y C 1.424 177.121 175.900 -0.339 0.000 1.127 16 Y CA 1.029 58.977 58.100 -0.254 0.000 1.131 16 Y CB -0.310 38.098 38.460 -0.087 0.000 0.995 16 Y HN -0.243 nan 8.280 nan 0.000 0.505 17 V N 1.191 121.032 119.914 -0.121 0.000 2.623 17 V HA 0.411 4.533 4.120 0.004 0.000 0.304 17 V C -0.677 175.331 176.094 -0.142 0.000 1.054 17 V CA -0.912 61.284 62.300 -0.173 0.000 0.882 17 V CB 1.746 33.457 31.823 -0.186 0.000 1.002 17 V HN 0.110 nan 8.190 nan 0.000 0.424 18 M N 4.500 124.038 119.600 -0.103 0.000 2.433 18 M HA 0.569 5.051 4.480 0.004 0.000 0.290 18 M C -0.695 175.643 176.300 0.063 0.000 1.173 18 M CA -0.596 54.681 55.300 -0.037 0.000 0.905 18 M CB 2.522 35.079 32.600 -0.072 0.000 1.692 18 M HN 0.394 nan 8.290 nan 0.000 0.462 19 M N 2.570 122.177 119.600 0.012 0.000 2.260 19 M HA 0.127 4.609 4.480 0.004 0.000 0.348 19 M C 0.089 176.408 176.300 0.033 0.000 1.342 19 M CA 0.642 55.857 55.300 -0.141 0.000 1.040 19 M CB -0.224 31.969 32.600 -0.677 0.000 1.810 19 M HN 0.557 nan 8.290 nan 0.000 0.453 20 K N 2.476 122.932 120.400 0.093 0.000 2.436 20 K HA -0.025 4.297 4.320 0.004 0.000 0.275 20 K C 1.034 177.787 176.600 0.255 0.000 0.999 20 K CA 0.074 56.455 56.287 0.156 0.000 0.980 20 K CB 0.849 33.413 32.500 0.107 0.000 0.919 20 K HN 0.550 nan 8.250 nan 0.000 0.484 21 K N 2.616 123.119 120.400 0.172 0.000 2.049 21 K HA -0.346 3.976 4.320 0.004 0.000 0.219 21 K C 1.474 178.102 176.600 0.048 0.000 1.056 21 K CA 2.657 59.023 56.287 0.131 0.000 0.946 21 K CB -0.042 32.505 32.500 0.078 0.000 0.723 21 K HN 0.633 nan 8.250 nan 0.000 0.453 22 N N 0.301 119.001 118.700 -0.000 0.000 2.028 22 N HA -0.286 4.457 4.740 0.004 0.000 0.194 22 N C 1.467 176.801 175.510 -0.292 0.000 1.050 22 N CA 2.280 55.265 53.050 -0.110 0.000 0.848 22 N CB -1.420 37.032 38.487 -0.059 0.000 1.038 22 N HN 0.648 nan 8.380 nan 0.000 0.423 23 H N 0.265 119.306 119.070 -0.048 0.000 5.512 23 H HA -0.362 4.196 4.556 0.002 0.000 0.078 23 H C 0.897 176.172 175.328 -0.089 0.000 0.492 23 H CA 2.369 58.360 56.048 -0.096 0.000 1.133 23 H CB -1.588 28.101 29.762 -0.122 0.000 0.880 23 H HN 0.538 nan 8.280 nan 0.000 0.683 24 E N 0.939 120.873 120.200 -0.443 0.000 2.265 24 E HA -0.061 4.291 4.350 0.004 0.000 0.196 24 E C 2.215 178.749 176.600 -0.110 0.000 0.996 24 E CA 1.375 57.649 56.400 -0.210 0.000 0.832 24 E CB -0.101 29.447 29.700 -0.253 0.000 0.756 24 E HN 0.562 nan 8.360 nan 0.000 0.491 25 M N 0.291 119.824 119.600 -0.111 0.000 2.371 25 M HA 0.159 4.641 4.480 0.004 0.000 0.246 25 M C -0.300 175.970 176.300 -0.051 0.000 1.103 25 M CA 0.181 55.440 55.300 -0.069 0.000 1.010 25 M CB 0.662 33.223 32.600 -0.064 0.000 1.457 25 M HN -0.091 nan 8.290 nan 0.000 0.486 26 L N 0.402 121.593 121.223 -0.054 0.000 2.334 26 L HA 0.535 4.878 4.340 0.004 0.000 0.270 26 L C -0.172 176.661 176.870 -0.062 0.000 1.018 26 L CA -0.788 54.021 54.840 -0.051 0.000 0.811 26 L CB 1.580 43.608 42.059 -0.052 0.000 1.271 26 L HN 0.132 nan 8.230 nan 0.000 0.443 27 E N 0.021 120.184 120.200 -0.062 0.000 2.378 27 E HA 0.679 5.031 4.350 0.004 0.000 0.265 27 E C 0.133 176.693 176.600 -0.067 0.000 0.932 27 E CA -0.618 55.746 56.400 -0.060 0.000 0.795 27 E CB 1.662 31.341 29.700 -0.036 0.000 1.296 27 E HN 0.670 nan 8.360 nan 0.000 0.438 28 G N 1.716 110.490 108.800 -0.044 0.000 2.594 28 G HA2 -0.405 3.557 3.960 0.004 0.000 0.297 28 G HA3 -0.405 3.557 3.960 0.004 0.000 0.297 28 G C 0.518 175.412 174.900 -0.009 0.000 1.273 28 G CA 0.654 45.743 45.100 -0.018 0.000 0.974 28 G HN 0.647 nan 8.290 nan 0.000 0.552 29 N N 2.094 120.793 118.700 -0.002 0.000 2.205 29 N HA -0.069 4.673 4.740 0.004 0.000 0.186 29 N C 2.140 177.683 175.510 0.056 0.000 1.015 29 N CA 1.819 54.918 53.050 0.082 0.000 0.862 29 N CB -0.355 38.102 38.487 -0.049 0.000 0.986 29 N HN 0.821 nan 8.380 nan 0.000 0.429 30 E N 1.191 121.375 120.200 -0.027 0.000 2.409 30 E HA -0.121 4.231 4.350 0.004 0.000 0.198 30 E C 1.304 177.840 176.600 -0.107 0.000 1.024 30 E CA 0.413 56.795 56.400 -0.030 0.000 0.861 30 E CB -0.281 29.405 29.700 -0.023 0.000 0.788 30 E HN 0.436 nan 8.360 nan 0.000 0.521 31 R N 0.236 120.560 120.500 -0.293 0.000 2.127 31 R HA -0.080 4.262 4.340 0.004 0.000 0.238 31 R C 0.307 176.309 176.300 -0.495 0.000 1.134 31 R CA 1.018 56.817 56.100 -0.501 0.000 0.975 31 R CB -0.344 29.366 30.300 -0.983 0.000 0.865 31 R HN 0.226 nan 8.270 nan 0.000 0.447 32 Y N 0.734 121.045 120.300 0.019 0.000 2.457 32 Y HA 0.290 4.841 4.550 0.002 0.000 0.333 32 Y C 0.330 176.227 175.900 -0.006 0.000 1.119 32 Y CA -1.385 56.704 58.100 -0.017 0.000 1.143 32 Y CB 1.217 39.656 38.460 -0.036 0.000 1.230 32 Y HN 0.045 nan 8.280 nan 0.000 0.469 33 E N 0.278 120.543 120.200 0.109 0.000 2.429 33 E HA 0.849 5.201 4.350 0.004 0.000 0.276 33 E C -0.692 175.678 176.600 -0.384 0.000 0.953 33 E CA -1.215 55.194 56.400 0.014 0.000 0.787 33 E CB 2.641 32.459 29.700 0.197 0.000 1.307 33 E HN 0.902 nan 8.360 nan 0.000 0.458 34 G N -0.065 108.132 108.800 -1.005 0.000 2.351 34 G HA2 -0.155 3.808 3.960 0.004 0.000 0.353 34 G HA3 -0.155 3.808 3.960 0.004 0.000 0.353 34 G C -0.511 173.447 174.900 -1.570 0.000 1.358 34 G CA -0.322 43.588 45.100 -1.983 0.000 0.995 34 G HN 0.685 nan 8.290 nan 0.000 0.611 35 Y N -0.184 119.129 120.300 -1.644 0.000 2.114 35 Y HA -0.201 4.349 4.550 0.001 0.000 0.282 35 Y C 2.997 178.760 175.900 -0.227 0.000 1.165 35 Y CA 3.258 61.010 58.100 -0.581 0.000 1.148 35 Y CB -0.306 38.116 38.460 -0.063 0.000 0.972 35 Y HN 0.567 nan 8.280 nan 0.000 0.504 36 C N -1.020 118.307 119.300 0.047 0.000 2.464 36 C HA -0.061 4.401 4.460 0.004 0.000 0.278 36 C C 2.705 177.607 174.990 -0.146 0.000 1.375 36 C CA 0.730 59.741 59.018 -0.012 0.000 1.761 36 C CB -1.024 26.767 27.740 0.085 0.000 1.944 36 C HN 0.534 nan 8.230 nan 0.000 0.509 37 V N 1.212 121.033 119.914 -0.155 0.000 2.307 37 V HA -0.192 3.930 4.120 0.004 0.000 0.245 37 V C 2.112 178.178 176.094 -0.047 0.000 1.045 37 V CA 2.196 64.458 62.300 -0.063 0.000 1.024 37 V CB -0.657 31.154 31.823 -0.021 0.000 0.651 37 V HN 0.436 nan 8.190 nan 0.000 0.449 38 D N -0.061 120.295 120.400 -0.073 0.000 2.097 38 D HA -0.129 4.513 4.640 0.004 0.000 0.197 38 D C 1.962 178.177 176.300 -0.141 0.000 0.984 38 D CA 1.043 55.036 54.000 -0.011 0.000 0.826 38 D CB -0.398 40.490 40.800 0.148 0.000 0.973 38 D HN 0.308 nan 8.370 nan 0.000 0.460 39 L N 1.022 122.063 121.223 -0.304 0.000 2.042 39 L HA -0.128 4.214 4.340 0.004 0.000 0.210 39 L C 2.048 178.748 176.870 -0.284 0.000 1.076 39 L CA 1.907 56.526 54.840 -0.368 0.000 0.749 39 L CB -0.917 40.813 42.059 -0.547 0.000 0.893 39 L HN -0.010 nan 8.230 nan 0.000 0.432 40 A N -0.692 121.962 122.820 -0.277 0.000 1.930 40 A HA -0.036 4.286 4.320 0.004 0.000 0.217 40 A C 2.454 179.742 177.584 -0.494 0.000 1.175 40 A CA 1.728 53.533 52.037 -0.386 0.000 0.627 40 A CB -1.107 17.661 19.000 -0.386 0.000 0.815 40 A HN 0.590 nan 8.150 nan 0.000 0.443 41 A N -0.473 122.213 122.820 -0.224 0.000 1.865 41 A HA -0.183 4.139 4.320 0.004 0.000 0.217 41 A C 2.026 179.553 177.584 -0.095 0.000 1.191 41 A CA 1.762 53.774 52.037 -0.041 0.000 0.623 41 A CB -0.509 18.549 19.000 0.096 0.000 0.826 41 A HN 0.426 nan 8.150 nan 0.000 0.444 42 E N -0.308 119.846 120.200 -0.077 0.000 2.150 42 E HA -0.119 4.233 4.350 0.004 0.000 0.193 42 E C 2.053 178.634 176.600 -0.031 0.000 0.985 42 E CA 0.648 57.052 56.400 0.006 0.000 0.814 42 E CB -0.249 29.446 29.700 -0.007 0.000 0.752 42 E HN 0.546 nan 8.360 nan 0.000 0.466 43 I N 0.879 121.346 120.570 -0.172 0.000 2.179 43 I HA -0.245 3.927 4.170 0.004 0.000 0.242 43 I C 2.410 178.284 176.117 -0.406 0.000 1.088 43 I CA 1.106 62.295 61.300 -0.186 0.000 1.357 43 I CB -1.294 36.619 38.000 -0.144 0.000 1.051 43 I HN -0.040 nan 8.210 nan 0.000 0.409 44 A N 0.992 123.416 122.820 -0.660 0.000 1.877 44 A HA -0.265 4.057 4.320 0.004 0.000 0.216 44 A C 2.469 179.669 177.584 -0.640 0.000 1.186 44 A CA 2.112 53.443 52.037 -1.177 0.000 0.620 44 A CB -0.663 17.946 19.000 -0.652 0.000 0.822 44 A HN 0.436 nan 8.150 nan 0.000 0.443 45 K N -1.129 119.106 120.400 -0.275 0.000 2.032 45 K HA -0.239 4.083 4.320 0.004 0.000 0.209 45 K C 1.867 178.342 176.600 -0.208 0.000 1.048 45 K CA 1.789 57.970 56.287 -0.176 0.000 0.927 45 K CB -0.455 31.988 32.500 -0.096 0.000 0.712 45 K HN 0.695 nan 8.250 nan 0.000 0.441 46 H N -0.829 118.133 119.070 -0.181 0.000 2.495 46 H HA -0.011 4.547 4.556 0.003 0.000 0.287 46 H C 1.561 176.825 175.328 -0.107 0.000 1.033 46 H CA 1.222 57.200 56.048 -0.116 0.000 1.307 46 H CB 0.239 29.951 29.762 -0.084 0.000 1.401 46 H HN 0.337 nan 8.280 nan 0.000 0.555 47 C N 0.079 119.322 119.300 -0.096 0.000 2.906 47 C HA 0.273 4.735 4.460 0.004 0.000 0.274 47 C C 1.518 176.493 174.990 -0.025 0.000 1.257 47 C CA 0.314 59.327 59.018 -0.007 0.000 1.695 47 C CB -0.546 27.302 27.740 0.181 0.000 1.958 47 C HN 0.727 nan 8.230 nan 0.000 0.619 48 G N 2.327 111.028 108.800 -0.164 0.000 2.371 48 G HA2 -0.248 3.714 3.960 0.004 0.000 0.299 48 G HA3 -0.248 3.714 3.960 0.004 0.000 0.299 48 G C -0.353 174.566 174.900 0.033 0.000 1.014 48 G CA 0.728 45.780 45.100 -0.081 0.000 1.097 48 G HN 0.740 nan 8.290 nan 0.000 0.512 49 F N -2.313 117.673 119.950 0.060 0.000 2.593 49 F HA 0.961 5.491 4.527 0.004 0.000 0.320 49 F C -0.043 175.845 175.800 0.146 0.000 1.060 49 F CA -1.706 56.341 58.000 0.079 0.000 0.940 49 F CB 0.923 39.962 39.000 0.065 0.000 1.268 49 F HN 0.363 nan 8.300 nan 0.000 0.475 50 K N 1.096 121.726 120.400 0.383 0.000 2.118 50 K HA 0.721 5.043 4.320 0.004 0.000 0.267 50 K C -1.676 175.191 176.600 0.445 0.000 0.991 50 K CA -0.230 56.224 56.287 0.278 0.000 0.916 50 K CB 0.692 33.257 32.500 0.108 0.000 1.041 50 K HN 1.001 nan 8.250 nan 0.000 0.455 51 Y N -1.688 118.740 120.300 0.213 0.000 2.588 51 Y HA 0.689 5.240 4.550 0.003 0.000 0.343 51 Y C -0.446 175.518 175.900 0.108 0.000 1.065 51 Y CA -1.622 56.596 58.100 0.196 0.000 1.038 51 Y CB 1.884 40.528 38.460 0.306 0.000 1.297 51 Y HN 0.538 nan 8.280 nan 0.000 0.467 52 K N 3.221 123.696 120.400 0.124 0.000 2.394 52 K HA 0.505 4.827 4.320 0.004 0.000 0.260 52 K C -1.459 175.243 176.600 0.170 0.000 0.967 52 K CA -0.609 55.705 56.287 0.044 0.000 0.855 52 K CB 0.969 33.489 32.500 0.033 0.000 1.101 52 K HN 0.902 nan 8.250 nan 0.000 0.433 53 L N 3.923 125.272 121.223 0.209 0.000 2.462 53 L HA 0.125 4.467 4.340 0.004 0.000 0.272 53 L C 0.493 177.390 176.870 0.045 0.000 1.166 53 L CA 0.175 55.101 54.840 0.143 0.000 0.880 53 L CB 0.583 42.722 42.059 0.134 0.000 1.142 53 L HN 0.720 nan 8.230 nan 0.000 0.473 54 T N 1.714 116.248 114.554 -0.033 0.000 2.881 54 T HA 0.536 4.888 4.350 0.004 0.000 0.290 54 T C -0.298 174.322 174.700 -0.133 0.000 1.000 54 T CA -0.929 61.141 62.100 -0.049 0.000 0.978 54 T CB 1.384 70.246 68.868 -0.010 0.000 0.997 54 T HN 0.160 nan 8.240 nan 0.000 0.443 55 I N 3.642 124.115 120.570 -0.161 0.000 2.575 55 I HA 0.204 4.376 4.170 0.004 0.000 0.285 55 I C 1.165 177.213 176.117 -0.114 0.000 1.085 55 I CA -0.987 60.202 61.300 -0.185 0.000 1.403 55 I CB 1.047 38.942 38.000 -0.176 0.000 1.409 55 I HN 0.660 nan 8.210 nan 0.000 0.557 56 V N 7.124 126.960 119.914 -0.130 0.000 2.540 56 V HA 0.150 4.272 4.120 0.004 0.000 0.297 56 V C 1.548 177.605 176.094 -0.061 0.000 1.024 56 V CA 0.717 62.962 62.300 -0.092 0.000 1.105 56 V CB 0.840 32.593 31.823 -0.118 0.000 0.938 56 V HN 1.024 nan 8.190 nan 0.000 0.482 57 G N 5.336 114.119 108.800 -0.029 0.000 2.553 57 G HA2 -0.300 3.662 3.960 0.004 0.000 0.218 57 G HA3 -0.300 3.662 3.960 0.004 0.000 0.218 57 G C 0.808 175.701 174.900 -0.011 0.000 1.195 57 G CA 1.058 46.150 45.100 -0.013 0.000 0.779 57 G HN 1.049 nan 8.290 nan 0.000 0.577 58 D N 0.014 120.413 120.400 -0.003 0.000 2.324 58 D HA 0.248 4.890 4.640 0.004 0.000 0.235 58 D C 1.691 177.990 176.300 -0.002 0.000 1.095 58 D CA 0.476 54.481 54.000 0.008 0.000 0.871 58 D CB -0.884 39.933 40.800 0.028 0.000 0.906 58 D HN 0.524 nan 8.370 nan 0.000 0.522 59 G N 0.203 108.982 108.800 -0.036 0.000 2.337 59 G HA2 -0.366 3.596 3.960 0.004 0.000 0.290 59 G HA3 -0.366 3.596 3.960 0.004 0.000 0.290 59 G C 0.111 174.969 174.900 -0.070 0.000 1.003 59 G CA 0.658 45.718 45.100 -0.067 0.000 0.825 59 G HN 0.491 nan 8.290 nan 0.000 0.509 60 K N -1.883 118.485 120.400 -0.053 0.000 2.221 60 K HA 0.559 4.881 4.320 0.004 0.000 0.243 60 K C 0.593 177.157 176.600 -0.061 0.000 0.968 60 K CA -1.023 55.275 56.287 0.020 0.000 0.846 60 K CB 1.153 33.711 32.500 0.096 0.000 1.141 60 K HN 0.039 nan 8.250 nan 0.000 0.434 61 Y N 0.344 120.685 120.300 0.069 0.000 2.231 61 Y HA 0.099 4.651 4.550 0.003 0.000 0.294 61 Y C 1.105 177.077 175.900 0.119 0.000 1.120 61 Y CA 0.975 59.117 58.100 0.069 0.000 1.141 61 Y CB 0.614 39.115 38.460 0.070 0.000 1.022 61 Y HN 0.809 nan 8.280 nan 0.000 0.523 62 G N -0.545 108.453 108.800 0.331 0.000 2.542 62 G HA2 0.451 4.413 3.960 0.004 0.000 0.391 62 G HA3 0.451 4.413 3.960 0.004 0.000 0.391 62 G C -1.699 173.443 174.900 0.402 0.000 1.551 62 G CA -0.582 44.730 45.100 0.353 0.000 0.946 62 G HN 0.448 nan 8.290 nan 0.000 0.662 63 A N 2.062 125.043 122.820 0.269 0.000 2.556 63 A HA 0.945 5.268 4.320 0.004 0.000 0.294 63 A C -0.093 177.231 177.584 -0.433 0.000 1.091 63 A CA -0.636 51.398 52.037 -0.005 0.000 0.704 63 A CB 1.747 20.730 19.000 -0.028 0.000 1.300 63 A HN 1.310 nan 8.150 nan 0.000 0.406 64 R N 1.329 121.219 120.500 -1.016 0.000 2.254 64 R HA 0.205 4.547 4.340 0.004 0.000 0.318 64 R C -0.855 175.140 176.300 -0.507 0.000 1.031 64 R CA -0.423 54.957 56.100 -1.199 0.000 0.905 64 R CB 0.621 29.999 30.300 -1.536 0.000 1.050 64 R HN 0.810 nan 8.270 nan 0.000 0.456 65 D N 3.556 123.760 120.400 -0.328 0.000 2.401 65 D HA 0.023 4.665 4.640 0.004 0.000 0.254 65 D C -0.596 175.607 176.300 -0.162 0.000 1.192 65 D CA 0.145 54.039 54.000 -0.176 0.000 0.885 65 D CB 0.894 41.633 40.800 -0.102 0.000 1.147 65 D HN 0.643 nan 8.370 nan 0.000 0.478 66 A N 3.308 126.054 122.820 -0.123 0.000 2.511 66 A HA 0.433 4.755 4.320 0.004 0.000 0.242 66 A C 1.186 178.733 177.584 -0.061 0.000 1.069 66 A CA 1.042 53.026 52.037 -0.088 0.000 0.763 66 A CB 0.025 18.990 19.000 -0.057 0.000 1.001 66 A HN 0.948 nan 8.150 nan 0.000 0.498 67 D N 0.176 120.547 120.400 -0.049 0.000 3.136 67 D HA -0.248 4.394 4.640 0.004 0.000 0.223 67 D C 1.490 177.771 176.300 -0.032 0.000 1.109 67 D CA 2.058 56.039 54.000 -0.032 0.000 2.081 67 D CB -1.905 38.879 40.800 -0.026 0.000 1.281 67 D HN 1.006 nan 8.370 nan 0.000 0.553 68 T N -0.826 113.702 114.554 -0.042 0.000 3.035 68 T HA 0.174 4.526 4.350 0.004 0.000 0.259 68 T C 1.185 175.865 174.700 -0.032 0.000 1.078 68 T CA 1.961 64.040 62.100 -0.034 0.000 1.132 68 T CB -0.162 68.684 68.868 -0.037 0.000 0.900 68 T HN 0.691 nan 8.240 nan 0.000 0.480 69 K N 0.034 120.391 120.400 -0.072 0.000 3.529 69 K HA -0.148 4.175 4.320 0.004 0.000 0.313 69 K C 0.053 176.616 176.600 -0.061 0.000 1.316 69 K CA 0.459 56.691 56.287 -0.092 0.000 0.988 69 K CB -2.456 30.036 32.500 -0.013 0.000 1.252 69 K HN 0.462 nan 8.250 nan 0.000 0.438 70 I N 0.702 121.264 120.570 -0.013 0.000 2.634 70 I HA 0.025 4.197 4.170 0.004 0.000 0.284 70 I C 0.791 176.965 176.117 0.095 0.000 1.124 70 I CA -0.231 61.154 61.300 0.142 0.000 1.417 70 I CB 0.274 38.294 38.000 0.032 0.000 1.396 70 I HN -0.033 nan 8.210 nan 0.000 0.571 71 W N 5.933 127.448 121.300 0.357 0.000 2.376 71 W HA 0.245 4.907 4.660 0.003 0.000 0.322 71 W C 0.351 177.022 176.519 0.253 0.000 1.160 71 W CA -0.182 57.292 57.345 0.216 0.000 1.218 71 W CB 0.640 30.134 29.460 0.056 0.000 1.205 71 W HN 0.511 nan 8.180 nan 0.000 0.559 72 N N 1.244 120.156 118.700 0.354 0.000 2.813 72 N HA 0.784 5.526 4.740 0.004 0.000 0.320 72 N C 0.572 176.222 175.510 0.233 0.000 1.315 72 N CA 0.020 53.217 53.050 0.244 0.000 0.871 72 N CB -0.147 38.422 38.487 0.137 0.000 1.241 72 N HN 0.697 nan 8.380 nan 0.000 0.602 73 G N -0.698 108.188 108.800 0.143 0.000 2.601 73 G HA2 -0.317 3.646 3.960 0.004 0.000 0.261 73 G HA3 -0.317 3.646 3.960 0.004 0.000 0.261 73 G C 0.627 175.564 174.900 0.063 0.000 1.289 73 G CA 0.569 45.722 45.100 0.089 0.000 0.920 73 G HN 0.663 nan 8.290 nan 0.000 0.571 74 M N -0.635 118.969 119.600 0.007 0.000 2.175 74 M HA -0.085 4.398 4.480 0.004 0.000 0.264 74 M C 2.821 179.095 176.300 -0.043 0.000 1.063 74 M CA 1.886 57.163 55.300 -0.039 0.000 1.119 74 M CB -0.501 32.051 32.600 -0.079 0.000 1.377 74 M HN 0.388 nan 8.290 nan 0.000 0.415 75 V N 0.336 120.250 119.914 -0.002 0.000 2.287 75 V HA -0.242 3.881 4.120 0.004 0.000 0.248 75 V C 2.562 178.564 176.094 -0.153 0.000 1.053 75 V CA 2.294 64.519 62.300 -0.124 0.000 1.027 75 V CB -1.682 30.102 31.823 -0.066 0.000 0.646 75 V HN 0.638 nan 8.190 nan 0.000 0.447 76 G N -0.820 108.026 108.800 0.077 0.000 2.422 76 G HA2 -0.209 3.754 3.960 0.004 0.000 0.218 76 G HA3 -0.209 3.754 3.960 0.004 0.000 0.218 76 G C 1.473 176.422 174.900 0.083 0.000 1.146 76 G CA 0.642 45.834 45.100 0.153 0.000 0.769 76 G HN 0.519 nan 8.290 nan 0.000 0.547 77 E N 0.180 120.408 120.200 0.046 0.000 2.110 77 E HA -0.062 4.290 4.350 0.004 0.000 0.193 77 E C 2.615 179.179 176.600 -0.060 0.000 0.988 77 E CA 0.574 56.985 56.400 0.018 0.000 0.804 77 E CB -0.135 29.557 29.700 -0.014 0.000 0.745 77 E HN 0.448 nan 8.360 nan 0.000 0.458 78 L N 0.183 121.318 121.223 -0.147 0.000 2.007 78 L HA -0.125 4.217 4.340 0.004 0.000 0.205 78 L C 2.613 179.321 176.870 -0.269 0.000 1.073 78 L CA 0.598 55.314 54.840 -0.208 0.000 0.744 78 L CB -0.695 41.200 42.059 -0.274 0.000 0.898 78 L HN -0.043 nan 8.230 nan 0.000 0.435 79 V N -0.626 119.031 119.914 -0.428 0.000 2.370 79 V HA -0.321 3.801 4.120 0.004 0.000 0.252 79 V C 1.831 177.577 176.094 -0.579 0.000 1.068 79 V CA 1.964 63.885 62.300 -0.631 0.000 1.061 79 V CB -0.707 30.522 31.823 -0.991 0.000 0.656 79 V HN 0.392 nan 8.190 nan 0.000 0.455 80 Y N -0.257 120.022 120.300 -0.036 0.000 2.485 80 Y HA 0.499 5.051 4.550 0.004 0.000 0.260 80 Y C 1.733 177.617 175.900 -0.027 0.000 1.173 80 Y CA -0.096 57.996 58.100 -0.013 0.000 1.252 80 Y CB -0.135 38.334 38.460 0.014 0.000 1.123 80 Y HN 0.279 nan 8.280 nan 0.000 0.524 81 G N 0.568 109.379 108.800 0.018 0.000 2.198 81 G HA2 -0.285 3.677 3.960 0.004 0.000 0.257 81 G HA3 -0.285 3.677 3.960 0.004 0.000 0.257 81 G C 1.114 176.019 174.900 0.007 0.000 1.042 81 G CA 0.360 45.456 45.100 -0.008 0.000 0.791 81 G HN 0.194 nan 8.290 nan 0.000 0.502 82 K N -0.534 119.878 120.400 0.019 0.000 2.361 82 K HA 0.547 4.870 4.320 0.004 0.000 0.196 82 K C 1.202 177.793 176.600 -0.016 0.000 1.039 82 K CA 1.202 57.498 56.287 0.015 0.000 1.001 82 K CB 0.399 32.922 32.500 0.039 0.000 0.795 82 K HN 1.203 nan 8.250 nan 0.000 0.495 83 A N 0.575 123.370 122.820 -0.041 0.000 2.498 83 A HA 0.463 4.785 4.320 0.004 0.000 0.298 83 A C -0.447 177.081 177.584 -0.093 0.000 1.075 83 A CA -0.631 51.368 52.037 -0.063 0.000 0.714 83 A CB 1.200 20.158 19.000 -0.070 0.000 1.299 83 A HN -0.066 nan 8.150 nan 0.000 0.407 84 D N 0.050 120.384 120.400 -0.109 0.000 2.327 84 D HA 0.191 4.833 4.640 0.004 0.000 0.205 84 D C 0.087 176.286 176.300 -0.169 0.000 0.989 84 D CA 1.189 55.102 54.000 -0.145 0.000 0.873 84 D CB 0.743 41.436 40.800 -0.179 0.000 0.955 84 D HN 0.484 nan 8.370 nan 0.000 0.515 85 I N -0.288 120.192 120.570 -0.151 0.000 2.828 85 I HA 0.403 4.575 4.170 0.004 0.000 0.295 85 I C -2.046 174.000 176.117 -0.117 0.000 1.459 85 I CA -0.793 60.419 61.300 -0.146 0.000 1.015 85 I CB 2.085 39.991 38.000 -0.156 0.000 1.345 85 I HN -0.216 nan 8.210 nan 0.000 0.449 86 A N 7.965 130.717 122.820 -0.114 0.000 2.287 86 A HA 0.753 5.075 4.320 0.004 0.000 0.317 86 A C -0.919 176.643 177.584 -0.037 0.000 1.220 86 A CA -0.418 51.567 52.037 -0.086 0.000 0.835 86 A CB 0.539 19.483 19.000 -0.094 0.000 1.180 86 A HN 0.576 nan 8.150 nan 0.000 0.500 87 I N 2.829 123.367 120.570 -0.053 0.000 2.460 87 I HA 0.557 4.730 4.170 0.004 0.000 0.277 87 I C 0.284 176.370 176.117 -0.051 0.000 1.057 87 I CA 0.148 61.414 61.300 -0.057 0.000 1.179 87 I CB 0.929 38.855 38.000 -0.123 0.000 1.329 87 I HN 0.760 nan 8.210 nan 0.000 0.478 88 A N 7.483 130.322 122.820 0.033 0.000 2.599 88 A HA 0.717 5.040 4.320 0.004 0.000 0.290 88 A C -2.766 174.782 177.584 -0.060 0.000 1.101 88 A CA -1.104 50.906 52.037 -0.045 0.000 0.674 88 A CB 1.441 20.369 19.000 -0.120 0.000 1.277 88 A HN 0.292 nan 8.150 nan 0.000 0.419 89 P HA 0.208 nan 4.420 nan 0.000 0.238 89 P C -0.753 176.073 177.300 -0.791 0.000 1.729 89 P CA 0.299 62.432 63.100 -1.612 0.000 1.055 89 P CB -0.459 29.953 31.700 -2.147 0.000 1.980 90 L N 2.189 123.329 121.223 -0.139 0.000 2.257 90 L HA 0.321 4.663 4.340 0.004 0.000 0.290 90 L C 0.138 177.177 176.870 0.282 0.000 1.044 90 L CA 0.038 55.018 54.840 0.233 0.000 0.810 90 L CB 0.883 43.147 42.059 0.341 0.000 1.193 90 L HN -0.052 nan 8.230 nan 0.000 0.425 91 T N 6.316 120.983 114.554 0.189 0.000 2.870 91 T HA 0.315 4.667 4.350 0.004 0.000 0.300 91 T C 0.549 175.040 174.700 -0.349 0.000 0.989 91 T CA 0.044 62.149 62.100 0.009 0.000 1.139 91 T CB 0.045 68.888 68.868 -0.041 0.000 0.920 91 T HN 0.397 nan 8.240 nan 0.000 0.537 92 I N 4.609 124.776 120.570 -0.672 0.000 2.505 92 I HA 0.184 4.356 4.170 0.004 0.000 0.287 92 I C 1.129 176.916 176.117 -0.550 0.000 1.104 92 I CA -0.011 60.593 61.300 -1.160 0.000 1.387 92 I CB -0.034 37.448 38.000 -0.864 0.000 1.404 92 I HN 0.702 nan 8.210 nan 0.000 0.528 93 T N 2.714 117.032 114.554 -0.395 0.000 2.901 93 T HA 0.333 4.686 4.350 0.004 0.000 0.293 93 T C 0.483 175.161 174.700 -0.037 0.000 1.084 93 T CA -0.902 61.118 62.100 -0.133 0.000 1.008 93 T CB 1.919 70.775 68.868 -0.019 0.000 1.170 93 T HN 0.358 nan 8.240 nan 0.000 0.509 94 L N 2.535 123.755 121.223 -0.005 0.000 1.989 94 L HA -0.043 4.299 4.340 0.004 0.000 0.211 94 L C 2.723 179.644 176.870 0.084 0.000 1.071 94 L CA 2.683 57.539 54.840 0.027 0.000 0.749 94 L CB -1.023 41.045 42.059 0.015 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.170 117.823 119.914 0.131 0.000 2.392 95 V HA -0.258 3.864 4.120 0.004 0.000 0.249 95 V C 2.575 178.835 176.094 0.276 0.000 1.059 95 V CA 2.043 64.491 62.300 0.247 0.000 1.051 95 V CB -1.147 30.865 31.823 0.315 0.000 0.658 95 V HN 0.492 nan 8.190 nan 0.000 0.455 96 R N 0.422 121.050 120.500 0.213 0.000 2.073 96 R HA -0.083 4.259 4.340 0.004 0.000 0.229 96 R C 2.413 178.752 176.300 0.065 0.000 1.120 96 R CA 1.511 57.627 56.100 0.027 0.000 0.967 96 R CB -0.379 30.083 30.300 0.270 0.000 0.862 96 R HN 0.599 nan 8.270 nan 0.000 0.436 97 E N 1.426 121.748 120.200 0.203 0.000 2.338 97 E HA -0.162 4.190 4.350 0.004 0.000 0.197 97 E C 1.213 177.838 176.600 0.043 0.000 1.007 97 E CA 1.154 57.672 56.400 0.195 0.000 0.849 97 E CB 0.076 29.875 29.700 0.164 0.000 0.774 97 E HN 0.312 nan 8.360 nan 0.000 0.506 98 E N -0.720 119.496 120.200 0.026 0.000 2.274 98 E HA -0.099 4.253 4.350 0.004 0.000 0.194 98 E C 1.628 178.191 176.600 -0.062 0.000 0.996 98 E CA 1.262 57.667 56.400 0.008 0.000 0.840 98 E CB 0.346 30.085 29.700 0.065 0.000 0.772 98 E HN 0.394 nan 8.360 nan 0.000 0.491 99 V N -1.974 117.828 119.914 -0.187 0.000 3.562 99 V HA 0.276 4.398 4.120 0.004 0.000 0.270 99 V C 0.613 176.478 176.094 -0.382 0.000 1.418 99 V CA -0.389 61.721 62.300 -0.317 0.000 1.033 99 V CB -0.096 31.390 31.823 -0.563 0.000 0.820 99 V HN 0.106 nan 8.190 nan 0.000 0.441 100 I N -2.369 117.978 120.570 -0.372 0.000 3.145 100 I HA 0.758 4.930 4.170 0.004 0.000 0.313 100 I C -1.505 174.422 176.117 -0.318 0.000 1.122 100 I CA -0.818 60.241 61.300 -0.402 0.000 0.987 100 I CB 2.216 39.872 38.000 -0.575 0.000 1.236 100 I HN -0.180 nan 8.210 nan 0.000 0.453 101 D N 2.015 122.219 120.400 -0.326 0.000 2.193 101 D HA 0.541 5.183 4.640 0.004 0.000 0.249 101 D C -1.322 174.780 176.300 -0.330 0.000 1.034 101 D CA 0.258 54.141 54.000 -0.196 0.000 0.902 101 D CB 1.950 42.678 40.800 -0.119 0.000 1.182 101 D HN 0.316 nan 8.370 nan 0.000 0.436 102 F N 0.511 120.441 119.950 -0.034 0.000 2.507 102 F HA 0.190 4.718 4.527 0.003 0.000 0.325 102 F C 1.072 176.881 175.800 0.015 0.000 1.116 102 F CA -0.855 57.143 58.000 -0.004 0.000 0.930 102 F CB 1.536 40.531 39.000 -0.009 0.000 1.146 102 F HN 0.165 nan 8.300 nan 0.000 0.447 103 S N 2.679 118.515 115.700 0.228 0.000 2.592 103 S HA 0.164 4.637 4.470 0.004 0.000 0.256 103 S C 0.227 174.934 174.600 0.178 0.000 1.369 103 S CA -0.838 57.469 58.200 0.178 0.000 0.984 103 S CB 0.392 63.713 63.200 0.201 0.000 0.919 103 S HN 0.417 nan 8.310 nan 0.000 0.576 104 K N 1.815 122.287 120.400 0.120 0.000 2.336 104 K HA 0.241 4.563 4.320 0.004 0.000 0.262 104 K C -2.278 174.374 176.600 0.086 0.000 0.992 104 K CA -1.815 54.517 56.287 0.075 0.000 0.927 104 K CB -0.602 31.930 32.500 0.053 0.000 0.956 104 K HN 0.549 nan 8.250 nan 0.000 0.495 105 P HA -0.048 nan 4.420 nan 0.000 0.265 105 P C 0.179 177.481 177.300 0.004 0.000 1.193 105 P CA 0.245 63.287 63.100 -0.096 0.000 0.765 105 P CB 0.090 31.672 31.700 -0.197 0.000 0.823 106 F N 1.167 121.186 119.950 0.114 0.000 2.731 106 F HA 0.491 5.020 4.527 0.002 0.000 0.298 106 F C 0.581 176.471 175.800 0.150 0.000 1.106 106 F CA -0.415 57.677 58.000 0.153 0.000 1.329 106 F CB 0.107 39.246 39.000 0.232 0.000 1.100 106 F HN 0.114 nan 8.300 nan 0.000 0.592 107 M N 0.523 119.905 119.600 -0.364 0.000 2.421 107 M HA 0.521 5.004 4.480 0.004 0.000 0.287 107 M C -1.431 174.591 176.300 -0.464 0.000 1.183 107 M CA -0.372 54.757 55.300 -0.285 0.000 0.916 107 M CB 2.120 34.618 32.600 -0.170 0.000 1.701 107 M HN -0.105 nan 8.290 nan 0.000 0.470 108 S N 5.044 120.523 115.700 -0.368 0.000 2.578 108 S HA 0.874 5.346 4.470 0.004 0.000 0.283 108 S C -1.021 173.301 174.600 -0.464 0.000 1.195 108 S CA -0.821 57.147 58.200 -0.387 0.000 1.050 108 S CB 1.312 64.363 63.200 -0.247 0.000 1.012 108 S HN 0.600 nan 8.310 nan 0.000 0.511 109 L N -0.571 120.357 121.223 -0.492 0.000 2.720 109 L HA 1.008 5.350 4.340 0.004 0.000 0.261 109 L C -0.460 176.203 176.870 -0.346 0.000 1.046 109 L CA -0.725 53.861 54.840 -0.424 0.000 0.886 109 L CB 1.073 42.786 42.059 -0.576 0.000 1.493 109 L HN 0.766 nan 8.230 nan 0.000 0.407 110 G N 0.155 108.791 108.800 -0.274 0.000 2.642 110 G HA2 0.657 4.619 3.960 0.004 0.000 0.293 110 G HA3 0.657 4.619 3.960 0.004 0.000 0.293 110 G C -1.063 173.670 174.900 -0.278 0.000 1.341 110 G CA -0.879 44.047 45.100 -0.291 0.000 0.916 110 G HN 0.625 nan 8.290 nan 0.000 0.474 111 I N 1.792 122.134 120.570 -0.379 0.000 2.598 111 I HA 0.266 4.438 4.170 0.004 0.000 0.284 111 I C 0.863 176.858 176.117 -0.202 0.000 1.140 111 I CA 0.343 61.451 61.300 -0.320 0.000 1.420 111 I CB 0.910 38.603 38.000 -0.511 0.000 1.387 111 I HN 0.543 nan 8.210 nan 0.000 0.553 112 S N 6.410 122.042 115.700 -0.114 0.000 2.704 112 S HA 0.747 5.219 4.470 0.004 0.000 0.296 112 S C -0.696 173.883 174.600 -0.035 0.000 1.138 112 S CA -0.970 57.195 58.200 -0.058 0.000 0.875 112 S CB 1.875 65.059 63.200 -0.027 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.500 113 I N 1.469 122.033 120.570 -0.010 0.000 2.404 113 I HA 0.403 4.575 4.170 0.004 0.000 0.293 113 I C -0.289 175.846 176.117 0.031 0.000 0.992 113 I CA -0.547 60.749 61.300 -0.007 0.000 1.149 113 I CB 1.790 39.777 38.000 -0.021 0.000 1.315 113 I HN 0.640 nan 8.210 nan 0.000 0.446 114 M N 8.442 128.084 119.600 0.069 0.000 2.205 114 M HA 0.627 5.109 4.480 0.004 0.000 0.344 114 M C -1.205 175.165 176.300 0.118 0.000 1.085 114 M CA -0.512 54.864 55.300 0.128 0.000 1.001 114 M CB 1.237 33.975 32.600 0.230 0.000 1.626 114 M HN 0.608 nan 8.290 nan 0.000 0.442 115 I N 1.177 121.802 120.570 0.092 0.000 2.785 115 I HA 0.562 4.734 4.170 0.004 0.000 0.302 115 I C -0.767 175.403 176.117 0.089 0.000 1.069 115 I CA -1.111 60.237 61.300 0.080 0.000 1.045 115 I CB 1.835 39.861 38.000 0.043 0.000 1.236 115 I HN 0.703 nan 8.210 nan 0.000 0.429 116 K N 3.555 124.010 120.400 0.092 0.000 2.436 116 K HA 0.137 4.459 4.320 0.004 0.000 0.275 116 K C -0.228 176.407 176.600 0.058 0.000 0.999 116 K CA -0.165 56.168 56.287 0.077 0.000 0.980 116 K CB 0.580 33.126 32.500 0.076 0.000 0.919 116 K HN 0.593 nan 8.250 nan 0.000 0.484 117 K N 1.595 122.025 120.400 0.050 0.000 2.530 117 K HA -0.085 4.237 4.320 0.004 0.000 0.280 117 K C 0.766 177.386 176.600 0.033 0.000 1.004 117 K CA 1.341 57.651 56.287 0.039 0.000 1.071 117 K CB 0.226 32.746 32.500 0.035 0.000 0.876 117 K HN 0.928 nan 8.250 nan 0.000 0.487 118 G N 2.080 110.897 108.800 0.027 0.000 2.176 118 G HA2 -0.229 3.734 3.960 0.004 0.000 0.232 118 G HA3 -0.229 3.734 3.960 0.004 0.000 0.232 118 G C 0.122 175.035 174.900 0.021 0.000 0.986 118 G CA -0.069 45.044 45.100 0.022 0.000 0.643 118 G HN 0.582 nan 8.290 nan 0.000 0.522 119 T N 2.583 117.151 114.554 0.024 0.000 2.870 119 T HA 0.447 4.800 4.350 0.004 0.000 0.300 119 T C -1.792 172.913 174.700 0.008 0.000 0.989 119 T CA -0.304 61.809 62.100 0.020 0.000 1.139 119 T CB 1.497 70.381 68.868 0.026 0.000 0.920 119 T HN 0.030 nan 8.240 nan 0.000 0.537 120 P HA 0.242 nan 4.420 nan 0.000 0.238 120 P C -0.792 176.498 177.300 -0.017 0.000 1.714 120 P CA 0.121 63.218 63.100 -0.005 0.000 0.908 120 P CB -0.288 31.409 31.700 -0.005 0.000 1.893 121 I N 0.443 121.001 120.570 -0.019 0.000 2.533 121 I HA 0.312 4.484 4.170 0.004 0.000 0.290 121 I C 1.007 177.109 176.117 -0.025 0.000 1.056 121 I CA -0.700 60.579 61.300 -0.036 0.000 1.057 121 I CB 1.920 39.888 38.000 -0.054 0.000 1.240 121 I HN 0.001 nan 8.210 nan 0.000 0.423 122 E N 3.403 123.587 120.200 -0.027 0.000 2.641 122 E HA 0.418 4.770 4.350 0.004 0.000 0.224 122 E C 0.291 176.883 176.600 -0.013 0.000 0.951 122 E CA 0.549 56.940 56.400 -0.015 0.000 1.102 122 E CB 0.752 30.445 29.700 -0.011 0.000 1.091 122 E HN 0.729 nan 8.360 nan 0.000 0.507 123 S N -3.151 112.534 115.700 -0.024 0.000 2.636 123 S HA 0.679 5.152 4.470 0.004 0.000 0.266 123 S C 1.305 175.890 174.600 -0.024 0.000 1.147 123 S CA 0.061 58.256 58.200 -0.007 0.000 0.815 123 S CB 0.966 64.167 63.200 0.003 0.000 1.119 123 S HN 0.923 nan 8.310 nan 0.000 0.470 124 A N 0.674 123.520 122.820 0.042 0.000 1.933 124 A HA 0.199 4.522 4.320 0.004 0.000 0.218 124 A C 2.274 179.865 177.584 0.012 0.000 1.175 124 A CA 2.293 54.374 52.037 0.073 0.000 0.628 124 A CB -1.968 17.254 19.000 0.369 0.000 0.814 124 A HN 1.421 nan 8.150 nan 0.000 0.444 125 E N 0.460 120.675 120.200 0.024 0.000 2.085 125 E HA -0.292 4.061 4.350 0.004 0.000 0.194 125 E C 1.594 178.164 176.600 -0.051 0.000 0.994 125 E CA 1.765 58.158 56.400 -0.013 0.000 0.801 125 E CB -1.017 28.673 29.700 -0.016 0.000 0.743 125 E HN 0.662 nan 8.360 nan 0.000 0.453 126 D N 0.292 120.654 120.400 -0.064 0.000 2.106 126 D HA -0.125 4.517 4.640 0.004 0.000 0.191 126 D C 2.091 178.305 176.300 -0.143 0.000 0.997 126 D CA 1.323 55.273 54.000 -0.084 0.000 0.834 126 D CB -0.393 40.363 40.800 -0.074 0.000 0.956 126 D HN 0.442 nan 8.370 nan 0.000 0.448 127 L N 0.770 121.842 121.223 -0.253 0.000 2.046 127 L HA -0.187 4.156 4.340 0.004 0.000 0.208 127 L C 2.550 179.186 176.870 -0.390 0.000 1.077 127 L CA 1.496 56.040 54.840 -0.494 0.000 0.747 127 L CB -0.626 40.801 42.059 -1.053 0.000 0.896 127 L HN 0.099 nan 8.230 nan 0.000 0.432 128 S N -0.496 115.057 115.700 -0.244 0.000 2.419 128 S HA -0.199 4.273 4.470 0.004 0.000 0.233 128 S C 1.878 176.459 174.600 -0.032 0.000 1.016 128 S CA 0.968 59.139 58.200 -0.048 0.000 0.974 128 S CB -0.252 62.965 63.200 0.029 0.000 0.786 128 S HN 0.362 nan 8.310 nan 0.000 0.492 129 K N 0.773 121.138 120.400 -0.059 0.000 2.459 129 K HA 0.108 4.430 4.320 0.004 0.000 0.193 129 K C 0.646 177.221 176.600 -0.042 0.000 1.030 129 K CA 0.301 56.565 56.287 -0.038 0.000 1.026 129 K CB 0.179 32.656 32.500 -0.037 0.000 0.809 129 K HN 0.746 nan 8.250 nan 0.000 0.504 130 Q N -2.922 116.839 119.800 -0.064 0.000 2.882 130 Q HA 0.505 4.847 4.340 0.004 0.000 0.315 130 Q C 0.373 176.323 176.000 -0.083 0.000 1.004 130 Q CA -0.490 55.278 55.803 -0.058 0.000 0.777 130 Q CB 0.821 29.527 28.738 -0.053 0.000 1.506 130 Q HN -0.062 nan 8.270 nan 0.000 0.489 131 T N -2.350 112.166 114.554 -0.063 0.000 3.028 131 T HA 0.380 4.732 4.350 0.004 0.000 0.262 131 T C 1.459 176.144 174.700 -0.025 0.000 0.916 131 T CA 0.758 62.814 62.100 -0.073 0.000 0.873 131 T CB -0.500 68.356 68.868 -0.021 0.000 1.232 131 T HN 0.613 nan 8.240 nan 0.000 0.529 132 E N 1.142 121.337 120.200 -0.009 0.000 2.031 132 E HA 0.228 4.580 4.350 0.004 0.000 0.193 132 E C 0.922 177.541 176.600 0.032 0.000 0.994 132 E CA 0.939 57.347 56.400 0.013 0.000 0.800 132 E CB -0.585 29.120 29.700 0.009 0.000 0.752 132 E HN 0.761 nan 8.360 nan 0.000 0.447 133 I N 1.180 121.767 120.570 0.029 0.000 2.337 133 I HA 0.484 4.656 4.170 0.004 0.000 0.291 133 I C 0.594 176.777 176.117 0.111 0.000 1.046 133 I CA -0.692 60.647 61.300 0.064 0.000 1.324 133 I CB 1.477 39.499 38.000 0.037 0.000 1.409 133 I HN 0.384 nan 8.210 nan 0.000 0.494 134 A N 7.082 129.989 122.820 0.146 0.000 2.366 134 A HA 0.622 4.944 4.320 0.004 0.000 0.249 134 A C -0.832 176.804 177.584 0.086 0.000 1.084 134 A CA 0.076 52.217 52.037 0.172 0.000 0.794 134 A CB 0.305 19.473 19.000 0.280 0.000 1.034 134 A HN 0.710 nan 8.150 nan 0.000 0.491 135 Y N -2.304 117.954 120.300 -0.069 0.000 2.558 135 Y HA 0.718 5.270 4.550 0.003 0.000 0.333 135 Y C -0.084 175.702 175.900 -0.190 0.000 1.125 135 Y CA -0.592 57.273 58.100 -0.392 0.000 1.039 135 Y CB 0.667 38.963 38.460 -0.273 0.000 1.331 135 Y HN 1.128 nan 8.280 nan 0.000 0.456 136 G N 0.168 108.893 108.800 -0.126 0.000 2.663 136 G HA2 0.659 4.621 3.960 0.004 0.000 0.299 136 G HA3 0.659 4.621 3.960 0.004 0.000 0.299 136 G C -1.301 173.774 174.900 0.291 0.000 1.372 136 G CA -0.433 44.665 45.100 -0.004 0.000 0.781 136 G HN 1.189 nan 8.290 nan 0.000 0.491 137 T N -2.554 112.310 114.554 0.516 0.000 2.831 137 T HA 0.663 5.015 4.350 0.004 0.000 0.287 137 T C -0.641 174.458 174.700 0.665 0.000 1.070 137 T CA -0.666 61.713 62.100 0.466 0.000 1.010 137 T CB 1.554 70.693 68.868 0.451 0.000 1.264 137 T HN 0.867 nan 8.240 nan 0.000 0.532 138 L N 2.906 124.428 121.223 0.498 0.000 2.455 138 L HA 0.335 4.677 4.340 0.004 0.000 0.272 138 L C -0.091 176.971 176.870 0.320 0.000 1.174 138 L CA 0.102 55.204 54.840 0.437 0.000 0.869 138 L CB -0.095 42.159 42.059 0.325 0.000 1.130 138 L HN 0.864 nan 8.230 nan 0.000 0.474 139 D N 2.111 122.673 120.400 0.270 0.000 2.354 139 D HA 0.200 4.842 4.640 0.004 0.000 0.247 139 D C 0.447 176.818 176.300 0.119 0.000 1.138 139 D CA -0.090 53.974 54.000 0.106 0.000 0.958 139 D CB 0.974 41.794 40.800 0.034 0.000 1.144 139 D HN 0.560 nan 8.370 nan 0.000 0.458 140 S N -1.579 114.160 115.700 0.065 0.000 3.561 140 S HA -0.039 4.433 4.470 0.004 0.000 0.318 140 S C 0.242 174.941 174.600 0.166 0.000 1.181 140 S CA 0.894 59.157 58.200 0.104 0.000 0.916 140 S CB -1.531 61.745 63.200 0.126 0.000 0.966 140 S HN 1.034 nan 8.310 nan 0.000 0.550 141 G N 0.033 108.909 108.800 0.127 0.000 2.658 141 G HA2 0.590 4.552 3.960 0.004 0.000 0.292 141 G HA3 0.590 4.552 3.960 0.004 0.000 0.292 141 G C 0.607 175.547 174.900 0.067 0.000 1.320 141 G CA 0.183 45.340 45.100 0.095 0.000 0.933 141 G HN 0.650 nan 8.290 nan 0.000 0.476 142 S N -0.827 114.887 115.700 0.024 0.000 2.423 142 S HA -0.105 4.367 4.470 0.004 0.000 0.231 142 S C 2.001 176.625 174.600 0.040 0.000 1.014 142 S CA 1.946 60.163 58.200 0.027 0.000 0.965 142 S CB -0.370 62.819 63.200 -0.019 0.000 0.785 142 S HN 0.459 nan 8.310 nan 0.000 0.495 143 T N 2.345 116.924 114.554 0.042 0.000 2.737 143 T HA -0.045 4.307 4.350 0.004 0.000 0.265 143 T C 1.746 176.652 174.700 0.343 0.000 1.038 143 T CA 1.619 63.793 62.100 0.122 0.000 1.144 143 T CB -0.301 68.634 68.868 0.113 0.000 0.866 143 T HN 0.582 nan 8.240 nan 0.000 0.434 144 K N 0.804 121.377 120.400 0.287 0.000 2.026 144 K HA -0.156 4.166 4.320 0.004 0.000 0.208 144 K C 2.193 178.837 176.600 0.073 0.000 1.048 144 K CA 1.325 57.798 56.287 0.309 0.000 0.929 144 K CB 0.021 32.597 32.500 0.127 0.000 0.713 144 K HN 0.116 nan 8.250 nan 0.000 0.439 145 E N 0.294 120.489 120.200 -0.008 0.000 2.153 145 E HA -0.201 4.151 4.350 0.004 0.000 0.194 145 E C 1.733 178.243 176.600 -0.151 0.000 0.988 145 E CA 0.892 57.212 56.400 -0.134 0.000 0.811 145 E CB -0.452 29.217 29.700 -0.052 0.000 0.746 145 E HN 0.415 nan 8.360 nan 0.000 0.466 146 F N 0.675 120.511 119.950 -0.190 0.000 2.102 146 F HA -0.203 4.327 4.527 0.005 0.000 0.298 146 F C 1.952 177.539 175.800 -0.355 0.000 1.105 146 F CA 1.296 59.113 58.000 -0.304 0.000 1.239 146 F CB -0.342 38.400 39.000 -0.430 0.000 0.991 146 F HN -0.114 nan 8.300 nan 0.000 0.474 147 F N 0.593 120.418 119.950 -0.209 0.000 2.206 147 F HA -0.027 4.502 4.527 0.003 0.000 0.298 147 F C 2.737 178.197 175.800 -0.567 0.000 1.090 147 F CA 1.623 59.500 58.000 -0.204 0.000 1.323 147 F CB -0.842 38.365 39.000 0.346 0.000 1.028 147 F HN -0.116 nan 8.300 nan 0.000 0.492 148 R N 0.908 120.807 120.500 -1.001 0.000 2.091 148 R HA -0.169 4.173 4.340 0.004 0.000 0.238 148 R C 2.328 178.119 176.300 -0.848 0.000 1.136 148 R CA 1.833 56.815 56.100 -1.864 0.000 0.959 148 R CB -0.198 29.168 30.300 -1.557 0.000 0.856 148 R HN 0.247 nan 8.270 nan 0.000 0.437 149 R N 0.303 120.471 120.500 -0.553 0.000 2.334 149 R HA 0.131 4.474 4.340 0.004 0.000 0.216 149 R C 0.755 176.856 176.300 -0.332 0.000 0.905 149 R CA 0.532 56.420 56.100 -0.353 0.000 1.064 149 R CB -0.272 29.874 30.300 -0.257 0.000 1.046 149 R HN 0.187 nan 8.270 nan 0.000 0.508 150 S N 0.394 115.824 115.700 -0.449 0.000 2.531 150 S HA 0.232 4.705 4.470 0.004 0.000 0.279 150 S C 0.459 174.968 174.600 -0.152 0.000 1.305 150 S CA -0.245 57.712 58.200 -0.405 0.000 1.058 150 S CB 1.007 63.840 63.200 -0.612 0.000 0.899 150 S HN 0.455 nan 8.310 nan 0.000 0.493 151 K N 2.802 123.139 120.400 -0.104 0.000 2.379 151 K HA 0.266 4.588 4.320 0.004 0.000 0.194 151 K C 0.148 176.727 176.600 -0.035 0.000 1.031 151 K CA 0.108 56.366 56.287 -0.048 0.000 1.037 151 K CB 0.119 32.592 32.500 -0.045 0.000 0.824 151 K HN 0.573 nan 8.250 nan 0.000 0.516 152 I N 1.616 122.159 120.570 -0.046 0.000 2.741 152 I HA -0.056 4.116 4.170 0.004 0.000 0.288 152 I C 1.829 177.866 176.117 -0.133 0.000 1.192 152 I CA -0.169 61.057 61.300 -0.123 0.000 1.426 152 I CB -0.263 37.586 38.000 -0.252 0.000 1.367 152 I HN 0.361 nan 8.210 nan 0.000 0.563 153 A N 5.767 128.512 122.820 -0.125 0.000 1.881 153 A HA -0.166 4.156 4.320 0.004 0.000 0.219 153 A C 2.265 179.816 177.584 -0.054 0.000 1.215 153 A CA 2.388 54.385 52.037 -0.066 0.000 0.648 153 A CB -0.849 nan 19.000 nan 0.000 0.832 153 A HN 0.761 nan 8.150 nan 0.000 0.455 154 V N -0.951 118.854 119.914 -0.181 0.000 2.343 154 V HA -0.246 3.876 4.120 0.004 0.000 0.247 154 V C 2.393 178.574 176.094 0.145 0.000 1.051 154 V CA 2.208 64.444 62.300 -0.106 0.000 1.036 154 V CB -1.019 30.653 31.823 -0.252 0.000 0.654 154 V HN 0.564 nan 8.190 nan 0.000 0.451 155 F N 0.067 120.153 119.950 0.227 0.000 2.206 155 F HA -0.066 4.463 4.527 0.004 0.000 0.298 155 F C 2.339 178.376 175.800 0.395 0.000 1.090 155 F CA 0.983 59.223 58.000 0.400 0.000 1.323 155 F CB -1.148 37.955 39.000 0.173 0.000 1.028 155 F HN 0.210 nan 8.300 nan 0.000 0.492 156 D N 0.969 121.589 120.400 0.367 0.000 2.097 156 D HA -0.177 4.466 4.640 0.004 0.000 0.195 156 D C 2.393 178.899 176.300 0.343 0.000 0.989 156 D CA 2.092 56.285 54.000 0.322 0.000 0.827 156 D CB -0.009 40.894 40.800 0.172 0.000 0.966 156 D HN 0.251 nan 8.370 nan 0.000 0.456 157 K N 0.752 121.308 120.400 0.260 0.000 1.991 157 K HA -0.141 4.181 4.320 0.004 0.000 0.212 157 K C 2.421 179.212 176.600 0.320 0.000 1.049 157 K CA 1.976 58.402 56.287 0.231 0.000 0.932 157 K CB -1.199 31.397 32.500 0.160 0.000 0.717 157 K HN 0.282 nan 8.250 nan 0.000 0.441 158 M N -1.203 118.646 119.600 0.415 0.000 2.082 158 M HA -0.145 4.337 4.480 0.004 0.000 0.258 158 M C 2.393 178.955 176.300 0.437 0.000 1.069 158 M CA 2.118 57.722 55.300 0.507 0.000 1.102 158 M CB -0.318 32.596 32.600 0.523 0.000 1.336 158 M HN 0.698 nan 8.290 nan 0.000 0.404 159 W N 1.201 122.689 121.300 0.314 0.000 2.363 159 W HA -0.174 4.488 4.660 0.003 0.000 0.296 159 W C 1.721 178.347 176.519 0.178 0.000 1.212 159 W CA 1.806 59.302 57.345 0.252 0.000 1.260 159 W CB -0.393 29.237 29.460 0.284 0.000 1.131 159 W HN 0.190 nan 8.180 nan 0.000 0.530 160 T N 0.482 115.111 114.554 0.124 0.000 2.720 160 T HA -0.319 4.033 4.350 0.004 0.000 0.268 160 T C 1.349 175.974 174.700 -0.125 0.000 1.037 160 T CA 2.118 64.203 62.100 -0.025 0.000 1.144 160 T CB -0.924 68.011 68.868 0.112 0.000 0.864 160 T HN 0.401 nan 8.240 nan 0.000 0.444 161 Y N 1.375 121.599 120.300 -0.127 0.000 2.133 161 Y HA -0.032 4.520 4.550 0.003 0.000 0.287 161 Y C 2.321 178.003 175.900 -0.364 0.000 1.134 161 Y CA 1.249 59.229 58.100 -0.199 0.000 1.133 161 Y CB -0.430 37.945 38.460 -0.142 0.000 0.987 161 Y HN 0.079 nan 8.280 nan 0.000 0.502 162 M N 0.845 120.051 119.600 -0.656 0.000 2.117 162 M HA -0.195 4.287 4.480 0.004 0.000 0.262 162 M C 2.375 178.227 176.300 -0.747 0.000 1.065 162 M CA 2.231 56.988 55.300 -0.905 0.000 1.114 162 M CB -0.431 31.900 32.600 -0.448 0.000 1.361 162 M HN 0.370 nan 8.290 nan 0.000 0.408 163 R N -0.440 119.579 120.500 -0.802 0.000 2.193 163 R HA -0.047 4.295 4.340 0.004 0.000 0.229 163 R C 1.251 177.313 176.300 -0.396 0.000 1.110 163 R CA 1.761 57.428 56.100 -0.721 0.000 0.988 163 R CB -0.459 29.102 30.300 -1.231 0.000 0.871 163 R HN 0.182 nan 8.270 nan 0.000 0.458 164 S N 0.270 115.696 115.700 -0.457 0.000 2.512 164 S HA 0.315 4.787 4.470 0.004 0.000 0.216 164 S C 0.600 174.972 174.600 -0.380 0.000 1.006 164 S CA -0.061 57.944 58.200 -0.325 0.000 0.915 164 S CB 0.848 63.901 63.200 -0.245 0.000 0.824 164 S HN 0.522 nan 8.310 nan 0.000 0.497 165 A N 2.406 124.849 122.820 -0.628 0.000 2.531 165 A HA 0.351 4.673 4.320 0.004 0.000 0.236 165 A C 0.210 177.582 177.584 -0.353 0.000 1.062 165 A CA 0.376 52.014 52.037 -0.665 0.000 0.760 165 A CB 0.209 18.576 19.000 -1.055 0.000 0.995 165 A HN 0.205 nan 8.150 nan 0.000 0.501 166 E N 2.276 122.337 120.200 -0.232 0.000 2.278 166 E HA 0.410 4.762 4.350 0.004 0.000 0.272 166 E C -2.384 174.159 176.600 -0.095 0.000 0.890 166 E CA -1.288 55.028 56.400 -0.140 0.000 0.770 166 E CB 1.363 31.003 29.700 -0.100 0.000 1.212 166 E HN 0.740 nan 8.360 nan 0.000 0.415 167 P HA 0.085 nan 4.420 nan 0.000 0.272 167 P C 0.120 177.342 177.300 -0.131 0.000 1.240 167 P CA -0.432 62.615 63.100 -0.088 0.000 0.791 167 P CB 0.633 32.291 31.700 -0.070 0.000 0.978 168 S N -0.179 115.455 115.700 -0.111 0.000 2.715 168 S HA -0.036 4.436 4.470 0.004 0.000 0.318 168 S C 1.273 175.745 174.600 -0.213 0.000 1.242 168 S CA -0.153 57.966 58.200 -0.135 0.000 1.044 168 S CB -0.259 62.953 63.200 0.021 0.000 0.760 168 S HN 0.333 nan 8.310 nan 0.000 0.501 169 V N 3.806 123.439 119.914 -0.467 0.000 3.623 169 V HA 0.347 4.469 4.120 0.004 0.000 0.271 169 V C 0.279 176.240 176.094 -0.222 0.000 1.248 169 V CA 0.025 62.138 62.300 -0.310 0.000 1.156 169 V CB -1.230 30.308 31.823 -0.475 0.000 0.870 169 V HN 0.613 nan 8.190 nan 0.000 0.453 170 F N 1.659 121.669 119.950 0.101 0.000 2.379 170 F HA 0.691 5.220 4.527 0.003 0.000 0.332 170 F C 0.308 176.180 175.800 0.120 0.000 1.096 170 F CA -1.010 57.085 58.000 0.158 0.000 1.105 170 F CB 1.420 40.492 39.000 0.119 0.000 1.189 170 F HN 0.012 nan 8.300 nan 0.000 0.515 171 V N -0.513 119.618 119.914 0.363 0.000 2.960 171 V HA 0.846 4.968 4.120 0.004 0.000 0.315 171 V C 0.495 176.712 176.094 0.205 0.000 1.087 171 V CA -0.742 61.668 62.300 0.184 0.000 0.982 171 V CB 1.135 32.987 31.823 0.048 0.000 1.039 171 V HN 0.819 nan 8.190 nan 0.000 0.437 172 R N 0.925 121.503 120.500 0.131 0.000 2.127 172 R HA 0.358 4.700 4.340 0.004 0.000 0.217 172 R C 1.184 177.577 176.300 0.156 0.000 1.074 172 R CA 1.471 57.650 56.100 0.132 0.000 0.991 172 R CB -0.975 29.375 30.300 0.083 0.000 0.895 172 R HN 1.247 nan 8.270 nan 0.000 0.450 173 T N -5.318 109.316 114.554 0.134 0.000 2.901 173 T HA 0.365 4.717 4.350 0.004 0.000 0.293 173 T C 0.843 175.641 174.700 0.162 0.000 1.084 173 T CA 0.192 62.386 62.100 0.157 0.000 1.008 173 T CB 1.869 70.795 68.868 0.097 0.000 1.170 173 T HN 0.018 nan 8.240 nan 0.000 0.509 174 T N 1.210 115.904 114.554 0.234 0.000 2.788 174 T HA -0.007 4.345 4.350 0.004 0.000 0.268 174 T C 2.399 177.154 174.700 0.091 0.000 1.044 174 T CA 1.434 63.697 62.100 0.271 0.000 1.139 174 T CB -0.768 68.307 68.868 0.345 0.000 0.867 174 T HN 0.843 nan 8.240 nan 0.000 0.454 175 A N 1.504 124.376 122.820 0.088 0.000 1.908 175 A HA -0.199 4.124 4.320 0.004 0.000 0.218 175 A C 2.233 179.798 177.584 -0.032 0.000 1.181 175 A CA 2.006 54.069 52.037 0.043 0.000 0.627 175 A CB -0.625 18.406 19.000 0.051 0.000 0.818 175 A HN 0.623 nan 8.150 nan 0.000 0.445 176 E N -0.683 119.484 120.200 -0.056 0.000 2.047 176 E HA -0.106 4.246 4.350 0.004 0.000 0.191 176 E C 2.120 178.568 176.600 -0.253 0.000 0.987 176 E CA 1.012 57.344 56.400 -0.113 0.000 0.799 176 E CB -0.441 29.216 29.700 -0.072 0.000 0.752 176 E HN 0.504 nan 8.360 nan 0.000 0.449 177 G N 0.540 109.064 108.800 -0.459 0.000 2.418 177 G HA2 -0.231 3.731 3.960 0.004 0.000 0.217 177 G HA3 -0.231 3.731 3.960 0.004 0.000 0.217 177 G C 1.653 176.205 174.900 -0.579 0.000 1.158 177 G CA 0.924 45.417 45.100 -1.012 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.545 178 V N 1.443 121.169 119.914 -0.313 0.000 2.307 178 V HA -0.096 4.026 4.120 0.004 0.000 0.245 178 V C 3.327 179.412 176.094 -0.015 0.000 1.045 178 V CA 1.966 64.250 62.300 -0.026 0.000 1.024 178 V CB -0.773 31.094 31.823 0.074 0.000 0.651 178 V HN 0.476 nan 8.190 nan 0.000 0.449 179 A N 0.127 122.914 122.820 -0.055 0.000 1.883 179 A HA -0.296 4.026 4.320 0.004 0.000 0.217 179 A C 2.370 179.914 177.584 -0.065 0.000 1.186 179 A CA 2.278 54.289 52.037 -0.044 0.000 0.624 179 A CB -0.607 18.362 19.000 -0.052 0.000 0.822 179 A HN 0.501 nan 8.150 nan 0.000 0.444 180 R N -0.558 119.853 120.500 -0.149 0.000 2.096 180 R HA -0.091 4.252 4.340 0.004 0.000 0.235 180 R C 1.889 178.165 176.300 -0.039 0.000 1.127 180 R CA 1.657 57.618 56.100 -0.231 0.000 0.968 180 R CB -0.414 29.524 30.300 -0.603 0.000 0.861 180 R HN 0.308 nan 8.270 nan 0.000 0.440 181 V N 0.832 120.825 119.914 0.131 0.000 2.237 181 V HA -0.237 3.886 4.120 0.004 0.000 0.245 181 V C 2.331 178.503 176.094 0.130 0.000 1.046 181 V CA 2.106 64.556 62.300 0.250 0.000 1.007 181 V CB -0.491 31.481 31.823 0.249 0.000 0.638 181 V HN 0.389 nan 8.190 nan 0.000 0.445 182 R N 0.041 120.590 120.500 0.081 0.000 2.127 182 R HA -0.172 4.170 4.340 0.004 0.000 0.238 182 R C 2.164 178.487 176.300 0.039 0.000 1.134 182 R CA 1.444 57.578 56.100 0.055 0.000 0.975 182 R CB -0.251 30.073 30.300 0.040 0.000 0.865 182 R HN 0.497 nan 8.270 nan 0.000 0.447 183 K N -0.225 120.189 120.400 0.022 0.000 2.379 183 K HA 0.037 4.359 4.320 0.004 0.000 0.194 183 K C 1.618 178.228 176.600 0.017 0.000 1.031 183 K CA 0.775 57.066 56.287 0.008 0.000 1.037 183 K CB 0.588 33.077 32.500 -0.019 0.000 0.824 183 K HN 0.097 nan 8.250 nan 0.000 0.516 184 S N 0.376 116.103 115.700 0.045 0.000 2.593 184 S HA 0.073 4.545 4.470 0.004 0.000 0.217 184 S C 0.927 175.569 174.600 0.070 0.000 0.966 184 S CA 0.469 58.709 58.200 0.066 0.000 0.914 184 S CB -0.166 63.120 63.200 0.143 0.000 0.776 184 S HN 0.234 nan 8.310 nan 0.000 0.523 185 K N 0.273 120.708 120.400 0.058 0.000 3.035 185 K HA -0.071 4.251 4.320 0.004 0.000 0.262 185 K C 1.579 178.214 176.600 0.058 0.000 1.024 185 K CA 1.192 57.508 56.287 0.050 0.000 0.748 185 K CB -3.015 29.507 32.500 0.036 0.000 1.247 185 K HN 2.179 nan 8.250 nan 0.000 0.482 186 G N -1.511 107.336 108.800 0.077 0.000 2.176 186 G HA2 -0.253 3.709 3.960 0.004 0.000 0.253 186 G HA3 -0.253 3.709 3.960 0.004 0.000 0.253 186 G C 0.906 175.857 174.900 0.085 0.000 0.979 186 G CA 0.710 45.855 45.100 0.075 0.000 0.641 186 G HN 0.845 nan 8.290 nan 0.000 0.530 187 K N -0.764 119.701 120.400 0.108 0.000 2.404 187 K HA 0.269 4.591 4.320 0.004 0.000 0.194 187 K C -0.010 176.708 176.600 0.198 0.000 1.023 187 K CA -0.138 56.220 56.287 0.118 0.000 1.094 187 K CB 0.196 32.754 32.500 0.096 0.000 0.841 187 K HN 0.573 nan 8.250 nan 0.000 0.523 188 Y N 0.401 120.741 120.300 0.068 0.000 2.346 188 Y HA 0.487 5.039 4.550 0.003 0.000 0.332 188 Y C -1.185 174.794 175.900 0.131 0.000 0.985 188 Y CA -1.390 56.769 58.100 0.097 0.000 1.112 188 Y CB 1.361 39.861 38.460 0.067 0.000 1.170 188 Y HN -0.036 nan 8.280 nan 0.000 0.447 189 A N 5.456 128.087 122.820 -0.315 0.000 2.305 189 A HA 0.495 4.817 4.320 0.004 0.000 0.322 189 A C -2.137 175.204 177.584 -0.406 0.000 1.187 189 A CA -0.490 51.426 52.037 -0.200 0.000 0.825 189 A CB 0.325 19.263 19.000 -0.104 0.000 1.164 189 A HN 0.695 nan 8.150 nan 0.000 0.498 190 Y N 3.163 123.341 120.300 -0.203 0.000 2.353 190 Y HA 0.503 5.054 4.550 0.003 0.000 0.340 190 Y C -0.609 175.314 175.900 0.038 0.000 0.972 190 Y CA -1.206 56.870 58.100 -0.039 0.000 1.157 190 Y CB 0.909 39.507 38.460 0.230 0.000 1.157 190 Y HN 0.538 nan 8.280 nan 0.000 0.495 191 L N 8.873 129.958 121.223 -0.230 0.000 2.295 191 L HA 0.384 4.726 4.340 0.004 0.000 0.288 191 L C -0.308 176.275 176.870 -0.478 0.000 1.079 191 L CA -0.214 54.510 54.840 -0.194 0.000 0.830 191 L CB -0.156 41.924 42.059 0.036 0.000 1.200 191 L HN 0.654 nan 8.230 nan 0.000 0.438 192 L N 0.123 121.098 121.223 -0.414 0.000 2.389 192 L HA 0.663 5.005 4.340 0.004 0.000 0.249 192 L C -0.748 176.043 176.870 -0.132 0.000 1.083 192 L CA -1.121 53.498 54.840 -0.368 0.000 0.876 192 L CB 1.884 43.674 42.059 -0.447 0.000 1.489 192 L HN 0.275 nan 8.230 nan 0.000 0.412 193 E N 0.371 120.541 120.200 -0.050 0.000 2.366 193 E HA 0.144 4.496 4.350 0.004 0.000 0.266 193 E C 0.801 177.432 176.600 0.052 0.000 1.051 193 E CA 0.323 56.708 56.400 -0.025 0.000 0.884 193 E CB 1.495 31.209 29.700 0.024 0.000 1.006 193 E HN 0.741 nan 8.360 nan 0.000 0.417 194 S N 1.325 117.023 115.700 -0.004 0.000 2.400 194 S HA -0.240 4.233 4.470 0.004 0.000 0.232 194 S C 1.935 176.628 174.600 0.156 0.000 1.025 194 S CA 1.721 59.948 58.200 0.044 0.000 0.993 194 S CB -0.769 62.415 63.200 -0.025 0.000 0.808 194 S HN 0.720 nan 8.310 nan 0.000 0.478 195 T N 1.039 115.700 114.554 0.179 0.000 2.684 195 T HA -0.057 4.295 4.350 0.004 0.000 0.267 195 T C 1.854 176.980 174.700 0.709 0.000 1.036 195 T CA 1.555 63.872 62.100 0.362 0.000 1.148 195 T CB -0.654 68.484 68.868 0.450 0.000 0.863 195 T HN 0.349 nan 8.240 nan 0.000 0.436 196 M N 1.444 121.380 119.600 0.561 0.000 2.132 196 M HA -0.004 4.478 4.480 0.004 0.000 0.263 196 M C 2.603 179.161 176.300 0.429 0.000 1.065 196 M CA 1.340 56.940 55.300 0.500 0.000 1.122 196 M CB -0.536 32.310 32.600 0.411 0.000 1.365 196 M HN 0.198 nan 8.290 nan 0.000 0.411 197 N N 0.617 119.516 118.700 0.330 0.000 2.069 197 N HA -0.185 4.557 4.740 0.004 0.000 0.191 197 N C 1.427 177.103 175.510 0.277 0.000 1.031 197 N CA 1.761 54.968 53.050 0.261 0.000 0.852 197 N CB -0.059 38.532 38.487 0.174 0.000 1.018 197 N HN 0.406 nan 8.380 nan 0.000 0.423 198 E N -1.008 119.394 120.200 0.337 0.000 2.031 198 E HA -0.216 4.136 4.350 0.004 0.000 0.193 198 E C 1.813 178.669 176.600 0.427 0.000 0.994 198 E CA 1.247 57.879 56.400 0.387 0.000 0.800 198 E CB -0.347 29.631 29.700 0.462 0.000 0.752 198 E HN 0.435 nan 8.360 nan 0.000 0.447 199 Y N 1.381 121.899 120.300 0.363 0.000 2.114 199 Y HA -0.272 4.278 4.550 0.001 0.000 0.282 199 Y C 1.955 177.886 175.900 0.052 0.000 1.165 199 Y CA 1.470 59.592 58.100 0.037 0.000 1.148 199 Y CB -0.092 38.179 38.460 -0.315 0.000 0.972 199 Y HN 0.018 nan 8.280 nan 0.000 0.504 200 I N 0.464 121.112 120.570 0.130 0.000 2.252 200 I HA -0.266 3.906 4.170 0.004 0.000 0.245 200 I C 2.400 178.515 176.117 -0.004 0.000 1.102 200 I CA 1.682 63.002 61.300 0.032 0.000 1.385 200 I CB -1.343 36.762 38.000 0.176 0.000 1.064 200 I HN 0.381 nan 8.210 nan 0.000 0.414 201 E N 0.509 120.756 120.200 0.079 0.000 2.187 201 E HA -0.254 4.098 4.350 0.004 0.000 0.199 201 E C 1.469 178.089 176.600 0.033 0.000 1.004 201 E CA 1.160 57.606 56.400 0.076 0.000 0.813 201 E CB 0.206 29.980 29.700 0.125 0.000 0.736 201 E HN 0.388 nan 8.360 nan 0.000 0.468 202 Q N 0.084 119.878 119.800 -0.010 0.000 2.246 202 Q HA 0.100 4.442 4.340 0.004 0.000 0.202 202 Q C -0.436 175.482 176.000 -0.135 0.000 0.883 202 Q CA 0.242 56.029 55.803 -0.027 0.000 0.952 202 Q CB 0.651 29.422 28.738 0.054 0.000 1.078 202 Q HN 0.063 nan 8.270 nan 0.000 0.493 203 R N 0.480 120.872 120.500 -0.179 0.000 2.670 203 R HA 0.406 4.748 4.340 0.004 0.000 0.289 203 R C -0.072 176.179 176.300 -0.080 0.000 0.965 203 R CA -0.685 55.305 56.100 -0.184 0.000 0.899 203 R CB 1.435 31.551 30.300 -0.306 0.000 1.173 203 R HN -0.048 nan 8.270 nan 0.000 0.456 204 K N 2.620 122.991 120.400 -0.048 0.000 2.440 204 K HA 0.031 4.354 4.320 0.004 0.000 0.270 204 K C -1.286 175.307 176.600 -0.011 0.000 0.980 204 K CA -0.841 55.436 56.287 -0.018 0.000 0.953 204 K CB 0.418 32.913 32.500 -0.007 0.000 0.925 204 K HN 0.320 nan 8.250 nan 0.000 0.497 205 P HA 0.011 nan 4.420 nan 0.000 0.252 205 P C -0.590 176.716 177.300 0.010 0.000 1.265 205 P CA 0.142 63.247 63.100 0.009 0.000 0.775 205 P CB -0.429 31.280 31.700 0.015 0.000 1.128 206 c N 1.027 119.631 118.600 0.006 0.000 4.114 206 c HA -0.127 4.445 4.570 0.004 0.000 0.300 206 c C 1.118 175.223 174.090 0.025 0.000 1.423 206 c CA 0.895 57.232 56.329 0.013 0.000 2.034 206 c CB -3.170 39.346 42.510 0.011 0.000 1.299 206 c HN 0.500 nan 8.230 nan 0.000 0.727 207 D N -0.539 119.880 120.400 0.031 0.000 2.433 207 D HA 0.170 4.812 4.640 0.004 0.000 0.211 207 D C 0.605 176.935 176.300 0.051 0.000 1.114 207 D CA 0.819 54.841 54.000 0.038 0.000 0.837 207 D CB 0.007 40.828 40.800 0.035 0.000 0.984 207 D HN 0.701 nan 8.370 nan 0.000 0.505 208 T N -1.604 112.986 114.554 0.060 0.000 2.942 208 T HA 0.740 5.092 4.350 0.004 0.000 0.289 208 T C 0.034 174.780 174.700 0.076 0.000 1.044 208 T CA -0.976 61.171 62.100 0.078 0.000 1.023 208 T CB 2.182 71.113 68.868 0.105 0.000 1.123 208 T HN 0.229 nan 8.240 nan 0.000 0.512 209 M N -0.375 119.274 119.600 0.081 0.000 2.471 209 M HA 0.548 5.030 4.480 0.004 0.000 0.284 209 M C -1.090 175.258 176.300 0.080 0.000 1.203 209 M CA -1.111 54.236 55.300 0.077 0.000 0.915 209 M CB 2.268 34.902 32.600 0.057 0.000 1.734 209 M HN 0.636 nan 8.290 nan 0.000 0.485 210 K N 2.509 122.959 120.400 0.083 0.000 2.412 210 K HA 0.430 4.753 4.320 0.004 0.000 0.281 210 K C -1.016 175.610 176.600 0.044 0.000 1.027 210 K CA -0.232 56.095 56.287 0.067 0.000 0.989 210 K CB 0.589 33.130 32.500 0.070 0.000 0.935 210 K HN 0.669 nan 8.250 nan 0.000 0.475 211 V N 0.998 120.930 119.914 0.030 0.000 2.555 211 V HA 0.795 4.917 4.120 0.004 0.000 0.302 211 V C 0.350 176.449 176.094 0.008 0.000 1.038 211 V CA -0.138 62.172 62.300 0.017 0.000 0.887 211 V CB 0.656 32.485 31.823 0.009 0.000 0.991 211 V HN 1.103 nan 8.190 nan 0.000 0.434 212 G N 2.513 111.317 108.800 0.006 0.000 2.782 212 G HA2 0.307 4.269 3.960 0.004 0.000 0.228 212 G HA3 0.307 4.269 3.960 0.004 0.000 0.228 212 G C 0.176 175.078 174.900 0.002 0.000 1.372 212 G CA -0.110 44.993 45.100 0.005 0.000 0.862 212 G HN 1.850 nan 8.290 nan 0.000 0.547 213 G N -0.593 108.208 108.800 0.002 0.000 2.557 213 G HA2 0.532 4.494 3.960 0.004 0.000 0.292 213 G HA3 0.532 4.494 3.960 0.004 0.000 0.292 213 G C 0.135 175.022 174.900 -0.022 0.000 1.237 213 G CA -0.114 44.980 45.100 -0.010 0.000 0.978 213 G HN 0.872 nan 8.290 nan 0.000 0.498 214 N N -0.752 117.918 118.700 -0.051 0.000 2.508 214 N HA 0.122 4.865 4.740 0.004 0.000 0.264 214 N C 1.040 176.492 175.510 -0.096 0.000 1.216 214 N CA -0.565 52.426 53.050 -0.098 0.000 0.943 214 N CB 1.517 39.921 38.487 -0.139 0.000 1.113 214 N HN 0.125 nan 8.380 nan 0.000 0.447 215 L N 0.691 121.807 121.223 -0.179 0.000 2.270 215 L HA 0.121 4.463 4.340 0.004 0.000 0.210 215 L C 1.188 177.893 176.870 -0.274 0.000 1.104 215 L CA 1.289 56.028 54.840 -0.168 0.000 0.804 215 L CB -1.029 40.778 42.059 -0.420 0.000 0.937 215 L HN 0.724 nan 8.230 nan 0.000 0.450 216 D N -2.634 117.484 120.400 -0.470 0.000 2.579 216 D HA 0.681 5.323 4.640 0.004 0.000 0.257 216 D C -0.571 175.529 176.300 -0.333 0.000 1.176 216 D CA -0.432 53.301 54.000 -0.446 0.000 0.914 216 D CB 1.320 41.582 40.800 -0.898 0.000 1.431 216 D HN -0.125 nan 8.370 nan 0.000 0.454 217 S N -0.214 115.334 115.700 -0.253 0.000 2.478 217 S HA 0.696 5.168 4.470 0.004 0.000 0.312 217 S C -0.550 173.899 174.600 -0.252 0.000 1.094 217 S CA -0.614 57.449 58.200 -0.229 0.000 1.081 217 S CB 0.609 63.714 63.200 -0.160 0.000 1.007 217 S HN 0.621 nan 8.310 nan 0.000 0.475 218 K N 1.325 121.544 120.400 -0.301 0.000 2.308 218 K HA 0.831 5.153 4.320 0.004 0.000 0.268 218 K C -0.451 175.916 176.600 -0.389 0.000 0.992 218 K CA -1.369 54.728 56.287 -0.316 0.000 0.836 218 K CB 0.844 33.148 32.500 -0.327 0.000 1.507 218 K HN 0.581 nan 8.250 nan 0.000 0.394 219 G N -0.008 108.539 108.800 -0.421 0.000 2.660 219 G HA2 0.555 4.518 3.960 0.004 0.000 0.294 219 G HA3 0.555 4.518 3.960 0.004 0.000 0.294 219 G C -1.885 172.714 174.900 -0.502 0.000 1.369 219 G CA -0.517 44.287 45.100 -0.493 0.000 0.912 219 G HN 0.271 nan 8.290 nan 0.000 0.479 220 Y N -0.025 119.952 120.300 -0.539 0.000 2.308 220 Y HA 0.648 5.199 4.550 0.002 0.000 0.329 220 Y C 0.931 176.466 175.900 -0.608 0.000 1.111 220 Y CA -0.907 56.820 58.100 -0.623 0.000 1.179 220 Y CB 1.993 39.852 38.460 -1.002 0.000 1.201 220 Y HN 0.668 nan 8.280 nan 0.000 0.483 221 G N 2.685 111.541 108.800 0.094 0.000 2.524 221 G HA2 0.577 4.539 3.960 0.004 0.000 0.310 221 G HA3 0.577 4.539 3.960 0.004 0.000 0.310 221 G C -1.087 174.203 174.900 0.650 0.000 1.279 221 G CA -0.963 44.372 45.100 0.391 0.000 0.974 221 G HN 0.585 nan 8.290 nan 0.000 0.484 222 I N 1.794 122.702 120.570 0.563 0.000 2.505 222 I HA 0.269 4.441 4.170 0.004 0.000 0.287 222 I C 0.967 177.160 176.117 0.126 0.000 1.104 222 I CA -0.061 61.427 61.300 0.314 0.000 1.387 222 I CB 0.937 39.050 38.000 0.188 0.000 1.404 222 I HN 0.474 nan 8.210 nan 0.000 0.528 223 A N 5.726 128.512 122.820 -0.057 0.000 2.303 223 A HA 0.790 5.112 4.320 0.004 0.000 0.317 223 A C 0.140 177.557 177.584 -0.279 0.000 1.149 223 A CA -0.337 51.450 52.037 -0.417 0.000 0.822 223 A CB 0.883 19.448 19.000 -0.725 0.000 1.131 223 A HN 0.751 nan 8.150 nan 0.000 0.493 224 T N -0.517 113.853 114.554 -0.306 0.000 2.883 224 T HA 0.713 5.065 4.350 0.004 0.000 0.296 224 T C -3.187 171.358 174.700 -0.258 0.000 1.117 224 T CA -2.084 59.879 62.100 -0.227 0.000 1.006 224 T CB 1.407 70.181 68.868 -0.158 0.000 1.191 224 T HN 0.300 nan 8.240 nan 0.000 0.508 225 P HA 0.270 nan 4.420 nan 0.000 0.268 225 P C -0.401 176.787 177.300 -0.186 0.000 1.205 225 P CA -0.412 62.559 63.100 -0.214 0.000 0.771 225 P CB 0.328 31.928 31.700 -0.167 0.000 0.858 226 K N 2.621 122.905 120.400 -0.194 0.000 2.530 226 K HA 0.179 4.501 4.320 0.004 0.000 0.280 226 K C 1.289 177.825 176.600 -0.106 0.000 1.004 226 K CA 1.688 57.888 56.287 -0.146 0.000 1.071 226 K CB -1.046 31.371 32.500 -0.139 0.000 0.876 226 K HN 0.726 nan 8.250 nan 0.000 0.487 227 G N 2.288 111.039 108.800 -0.082 0.000 2.179 227 G HA2 -0.300 3.662 3.960 0.004 0.000 0.257 227 G HA3 -0.300 3.662 3.960 0.004 0.000 0.257 227 G C 0.086 174.949 174.900 -0.062 0.000 1.010 227 G CA 0.547 45.611 45.100 -0.060 0.000 0.736 227 G HN 0.774 nan 8.290 nan 0.000 0.513 228 S N -0.403 115.251 115.700 -0.078 0.000 2.584 228 S HA 0.595 5.067 4.470 0.004 0.000 0.273 228 S C 1.971 176.536 174.600 -0.059 0.000 1.311 228 S CA 0.786 58.939 58.200 -0.077 0.000 1.034 228 S CB 1.146 64.283 63.200 -0.104 0.000 0.939 228 S HN 1.412 nan 8.310 nan 0.000 0.513 229 S N 4.689 120.358 115.700 -0.052 0.000 2.387 229 S HA -0.055 4.417 4.470 0.004 0.000 0.226 229 S C 1.932 176.516 174.600 -0.028 0.000 1.026 229 S CA 0.753 58.934 58.200 -0.032 0.000 0.972 229 S CB -0.832 62.352 63.200 -0.026 0.000 0.814 229 S HN 0.724 nan 8.310 nan 0.000 0.477 230 L N 1.699 122.888 121.223 -0.057 0.000 2.081 230 L HA -0.097 4.245 4.340 0.004 0.000 0.212 230 L C 2.926 179.785 176.870 -0.018 0.000 1.080 230 L CA 1.255 56.062 54.840 -0.056 0.000 0.754 230 L CB -1.304 40.664 42.059 -0.152 0.000 0.893 230 L HN 0.568 nan 8.230 nan 0.000 0.433 231 G N -0.045 108.733 108.800 -0.036 0.000 2.491 231 G HA2 -0.411 3.551 3.960 0.004 0.000 0.218 231 G HA3 -0.411 3.551 3.960 0.004 0.000 0.218 231 G C 1.315 176.223 174.900 0.013 0.000 1.180 231 G CA 1.328 46.416 45.100 -0.019 0.000 0.774 231 G HN 0.398 nan 8.290 nan 0.000 0.562 232 N N 1.211 119.919 118.700 0.013 0.000 2.025 232 N HA -0.040 4.702 4.740 0.004 0.000 0.194 232 N C 2.471 178.006 175.510 0.042 0.000 1.044 232 N CA 2.160 55.225 53.050 0.025 0.000 0.851 232 N CB -0.628 37.870 38.487 0.020 0.000 1.036 232 N HN 0.274 nan 8.380 nan 0.000 0.422 233 A N 0.082 122.934 122.820 0.053 0.000 1.892 233 A HA -0.122 4.200 4.320 0.004 0.000 0.218 233 A C 2.525 180.164 177.584 0.092 0.000 1.188 233 A CA 1.964 54.049 52.037 0.080 0.000 0.631 233 A CB -1.106 17.962 19.000 0.113 0.000 0.822 233 A HN 0.212 nan 8.150 nan 0.000 0.447 234 V N 0.782 120.755 119.914 0.098 0.000 2.343 234 V HA -0.258 3.865 4.120 0.004 0.000 0.247 234 V C 2.480 178.620 176.094 0.077 0.000 1.051 234 V CA 2.334 64.695 62.300 0.101 0.000 1.036 234 V CB -1.073 30.803 31.823 0.088 0.000 0.654 234 V HN 0.752 nan 8.190 nan 0.000 0.451 235 N N 0.447 119.188 118.700 0.069 0.000 2.069 235 N HA -0.152 4.590 4.740 0.004 0.000 0.191 235 N C 1.659 177.203 175.510 0.057 0.000 1.031 235 N CA 1.803 54.895 53.050 0.071 0.000 0.852 235 N CB -0.344 38.179 38.487 0.059 0.000 1.018 235 N HN 0.457 nan 8.380 nan 0.000 0.423 236 L N -0.375 120.878 121.223 0.048 0.000 2.083 236 L HA -0.048 4.294 4.340 0.004 0.000 0.209 236 L C 2.438 179.325 176.870 0.027 0.000 1.083 236 L CA 1.202 56.065 54.840 0.039 0.000 0.752 236 L CB -0.669 41.414 42.059 0.041 0.000 0.899 236 L HN 0.195 nan 8.230 nan 0.000 0.433 237 A N -0.216 122.622 122.820 0.030 0.000 1.930 237 A HA -0.109 4.213 4.320 0.004 0.000 0.217 237 A C 2.363 179.918 177.584 -0.048 0.000 1.175 237 A CA 1.481 53.511 52.037 -0.013 0.000 0.627 237 A CB -0.692 18.316 19.000 0.013 0.000 0.815 237 A HN 0.184 nan 8.150 nan 0.000 0.443 238 V N 0.152 120.074 119.914 0.013 0.000 2.358 238 V HA -0.240 3.883 4.120 0.004 0.000 0.246 238 V C 2.555 178.674 176.094 0.042 0.000 1.047 238 V CA 1.874 64.203 62.300 0.049 0.000 1.035 238 V CB -0.692 31.211 31.823 0.133 0.000 0.658 238 V HN 0.569 nan 8.190 nan 0.000 0.452 239 L N -0.344 120.900 121.223 0.035 0.000 2.027 239 L HA -0.208 4.134 4.340 0.004 0.000 0.206 239 L C 2.569 179.439 176.870 0.001 0.000 1.074 239 L CA 1.908 56.764 54.840 0.027 0.000 0.745 239 L CB -0.612 41.464 42.059 0.028 0.000 0.898 239 L HN 0.293 nan 8.230 nan 0.000 0.433 240 K N 0.339 120.726 120.400 -0.023 0.000 1.991 240 K HA -0.222 4.101 4.320 0.004 0.000 0.212 240 K C 1.999 178.538 176.600 -0.101 0.000 1.049 240 K CA 1.528 57.781 56.287 -0.056 0.000 0.932 240 K CB -0.207 32.245 32.500 -0.080 0.000 0.717 240 K HN -0.026 nan 8.250 nan 0.000 0.441 241 L N 0.824 121.953 121.223 -0.156 0.000 2.079 241 L HA -0.139 4.203 4.340 0.004 0.000 0.210 241 L C 2.525 179.371 176.870 -0.041 0.000 1.081 241 L CA 1.921 56.668 54.840 -0.154 0.000 0.752 241 L CB -1.341 40.621 42.059 -0.161 0.000 0.896 241 L HN 0.329 nan 8.230 nan 0.000 0.433 242 S N -0.751 114.953 115.700 0.006 0.000 2.356 242 S HA -0.214 4.258 4.470 0.004 0.000 0.223 242 S C 1.946 176.563 174.600 0.028 0.000 1.032 242 S CA 1.632 59.860 58.200 0.047 0.000 1.005 242 S CB -0.055 63.183 63.200 0.062 0.000 0.867 242 S HN 0.530 nan 8.310 nan 0.000 0.449 243 E N 0.025 120.233 120.200 0.012 0.000 2.107 243 E HA -0.026 4.327 4.350 0.004 0.000 0.191 243 E C 2.086 178.692 176.600 0.010 0.000 0.982 243 E CA 0.827 57.234 56.400 0.012 0.000 0.809 243 E CB -0.021 29.685 29.700 0.009 0.000 0.756 243 E HN 0.420 nan 8.360 nan 0.000 0.459 244 Q N -0.592 119.207 119.800 -0.002 0.000 2.515 244 Q HA 0.017 4.359 4.340 0.004 0.000 0.212 244 Q C 1.209 177.217 176.000 0.014 0.000 0.970 244 Q CA 0.924 56.730 55.803 0.004 0.000 0.941 244 Q CB 0.550 29.284 28.738 -0.006 0.000 0.998 244 Q HN 0.450 nan 8.270 nan 0.000 0.518 245 G N 0.790 109.602 108.800 0.020 0.000 2.179 245 G HA2 -0.348 3.614 3.960 0.004 0.000 0.260 245 G HA3 -0.348 3.614 3.960 0.004 0.000 0.260 245 G C 0.741 175.668 174.900 0.045 0.000 0.977 245 G CA 0.546 45.669 45.100 0.037 0.000 0.641 245 G HN 0.426 nan 8.290 nan 0.000 0.533 246 L N 0.674 121.910 121.223 0.023 0.000 2.042 246 L HA 0.147 4.489 4.340 0.004 0.000 0.210 246 L C 2.736 179.633 176.870 0.046 0.000 1.076 246 L CA 2.503 57.352 54.840 0.016 0.000 0.749 246 L CB -0.428 41.610 42.059 -0.036 0.000 0.893 246 L HN 0.415 nan 8.230 nan 0.000 0.432 247 L N -0.306 120.964 121.223 0.077 0.000 2.042 247 L HA -0.218 4.125 4.340 0.004 0.000 0.210 247 L C 2.708 179.734 176.870 0.260 0.000 1.076 247 L CA 1.877 56.832 54.840 0.192 0.000 0.749 247 L CB -1.676 40.521 42.059 0.230 0.000 0.893 247 L HN 0.539 nan 8.230 nan 0.000 0.432 248 D N 0.098 120.599 120.400 0.168 0.000 2.123 248 D HA -0.217 4.426 4.640 0.004 0.000 0.200 248 D C 2.198 178.603 176.300 0.174 0.000 0.976 248 D CA 1.380 55.475 54.000 0.158 0.000 0.831 248 D CB -0.252 40.609 40.800 0.102 0.000 0.974 248 D HN 0.312 nan 8.370 nan 0.000 0.469 249 K N -0.819 119.661 120.400 0.133 0.000 2.063 249 K HA -0.098 4.224 4.320 0.004 0.000 0.208 249 K C 2.136 178.830 176.600 0.157 0.000 1.048 249 K CA 0.988 57.344 56.287 0.115 0.000 0.928 249 K CB -0.168 32.374 32.500 0.070 0.000 0.713 249 K HN 0.225 nan 8.250 nan 0.000 0.442 250 L N 1.604 122.945 121.223 0.197 0.000 2.056 250 L HA -0.128 4.214 4.340 0.004 0.000 0.207 250 L C 2.359 179.625 176.870 0.660 0.000 1.078 250 L CA 1.777 56.805 54.840 0.314 0.000 0.749 250 L CB -0.747 41.301 42.059 -0.019 0.000 0.901 250 L HN 0.201 nan 8.230 nan 0.000 0.433 251 K N -0.682 120.103 120.400 0.642 0.000 2.057 251 K HA -0.152 4.170 4.320 0.004 0.000 0.206 251 K C 1.905 178.767 176.600 0.436 0.000 1.050 251 K CA 1.363 57.968 56.287 0.531 0.000 0.935 251 K CB -0.011 32.556 32.500 0.112 0.000 0.715 251 K HN 0.269 nan 8.250 nan 0.000 0.439 252 N N 1.269 120.164 118.700 0.326 0.000 2.120 252 N HA -0.203 4.539 4.740 0.004 0.000 0.188 252 N C 1.592 177.226 175.510 0.206 0.000 1.024 252 N CA 1.465 54.697 53.050 0.304 0.000 0.852 252 N CB -0.250 38.376 38.487 0.232 0.000 1.003 252 N HN 0.349 nan 8.380 nan 0.000 0.424 253 K N -0.107 120.357 120.400 0.105 0.000 2.063 253 K HA -0.147 4.175 4.320 0.004 0.000 0.208 253 K C 1.529 177.966 176.600 -0.270 0.000 1.048 253 K CA 1.384 57.569 56.287 -0.170 0.000 0.928 253 K CB -0.171 32.106 32.500 -0.371 0.000 0.713 253 K HN 0.219 nan 8.250 nan 0.000 0.442 254 W N -1.321 120.097 121.300 0.196 0.000 2.872 254 W HA 0.144 4.819 4.660 0.024 0.000 0.266 254 W C 1.857 178.315 176.519 -0.101 0.000 1.276 254 W CA -0.796 56.573 57.345 0.040 0.000 1.471 254 W CB 0.169 29.630 29.460 0.001 0.000 1.071 254 W HN 0.129 nan 8.180 nan 0.000 0.619 255 W N -1.910 119.378 121.300 -0.020 0.000 2.644 255 W HA -0.015 4.644 4.660 -0.002 0.000 0.279 255 W C 1.281 177.580 176.519 -0.367 0.000 1.164 255 W CA 0.900 58.037 57.345 -0.348 0.000 1.457 255 W CB -0.486 28.296 29.460 -1.130 0.000 1.087 255 W HN -0.094 nan 8.180 nan 0.000 0.573 256 Y N -0.231 120.283 120.300 0.358 0.000 2.581 256 Y HA 0.055 4.602 4.550 -0.004 0.000 0.271 256 Y C 1.879 177.845 175.900 0.111 0.000 1.100 256 Y CA -0.056 58.167 58.100 0.206 0.000 1.281 256 Y CB -1.031 37.538 38.460 0.182 0.000 1.237 256 Y HN -0.244 nan 8.280 nan 0.000 0.514 257 D N 0.900 121.415 120.400 0.191 0.000 2.182 257 D HA -0.111 4.531 4.640 0.004 0.000 0.201 257 D C 2.110 178.435 176.300 0.041 0.000 0.986 257 D CA 1.970 56.016 54.000 0.078 0.000 0.847 257 D CB -0.029 40.766 40.800 -0.008 0.000 0.942 257 D HN 0.426 nan 8.370 nan 0.000 0.467 258 K N 0.938 121.364 120.400 0.044 0.000 2.404 258 K HA 0.301 4.623 4.320 0.004 0.000 0.194 258 K C 1.222 177.839 176.600 0.027 0.000 1.023 258 K CA 0.491 56.795 56.287 0.029 0.000 1.094 258 K CB -0.646 nan 32.500 nan 0.000 0.841 258 K HN 0.233 nan 8.250 nan 0.000 0.523 259 G N 0.809 109.650 108.800 0.067 0.000 2.349 259 G HA2 0.163 4.125 3.960 0.004 0.000 0.232 259 G HA3 0.163 4.125 3.960 0.004 0.000 0.232 259 G C 0.163 175.077 174.900 0.024 0.000 1.240 259 G CA 0.126 45.262 45.100 0.060 0.000 0.870 259 G HN 0.601 nan 8.290 nan 0.000 0.528 260 E N 0.190 120.389 120.200 -0.002 0.000 2.714 260 E HA 0.177 4.529 4.350 0.004 0.000 0.219 260 E C -0.010 176.592 176.600 0.003 0.000 0.979 260 E CA -0.364 56.033 56.400 -0.004 0.000 1.092 260 E CB 0.623 30.309 29.700 -0.023 0.000 1.049 260 E HN 0.446 nan 8.360 nan 0.000 0.487 261 c N 0.000 118.609 118.600 0.014 0.000 2.653 261 c HA 0.000 4.572 4.570 0.004 0.000 0.325 261 c CA 0.000 56.340 56.329 0.017 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568