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 2dps_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLVQLSRHS IAFPSPEGAL REPNGLLALG GDLSPARLLM AYQRGIFPWF DATA SEQUENCE SPGDPILWWS PDPRAVLWPE SLHISRSMKR FHKRSPYRVT MNYAFGQVIE DATA SEQUENCE GCASDREXGT WITRGVVEAY HRLHELGHAH SIEVWREDEL VGGMYGVAQG DATA SEQUENCE TLFCGESMFS RMENASKTAL LVFCEEFIGH GGKLIDCQVL NDHTASLGAC DATA SEQUENCE EIPRRDYLNY LNQMRLGRLP NNFWVPRCLF SP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 0.490 120.976 120.500 -0.024 0.000 2.678 2 R HA 0.755 5.097 4.340 0.003 0.000 0.267 2 R C -1.207 175.070 176.300 -0.038 0.000 1.173 2 R CA 0.124 56.207 56.100 -0.028 0.000 1.061 2 R CB -0.162 30.123 30.300 -0.025 0.000 1.262 2 R HN 1.572 nan 8.270 nan 0.000 0.427 3 L N 2.310 123.506 121.223 -0.045 0.000 2.426 3 L HA 0.624 4.965 4.340 0.003 0.000 0.271 3 L C -0.212 176.626 176.870 -0.053 0.000 1.169 3 L CA -0.436 54.369 54.840 -0.058 0.000 0.836 3 L CB 1.423 43.442 42.059 -0.066 0.000 1.112 3 L HN 0.588 nan 8.230 nan 0.000 0.465 4 V N 3.866 123.746 119.914 -0.056 0.000 2.715 4 V HA 0.329 4.451 4.120 0.003 0.000 0.310 4 V C -0.301 175.754 176.094 -0.065 0.000 1.054 4 V CA -0.764 61.500 62.300 -0.060 0.000 0.928 4 V CB 1.821 33.604 31.823 -0.066 0.000 1.007 4 V HN 0.636 nan 8.190 nan 0.000 0.437 5 Q N 3.561 123.318 119.800 -0.073 0.000 2.372 5 Q HA 0.495 4.836 4.340 0.003 0.000 0.259 5 Q C -0.821 175.113 176.000 -0.110 0.000 0.993 5 Q CA -0.398 55.360 55.803 -0.074 0.000 0.854 5 Q CB 1.462 30.161 28.738 -0.065 0.000 1.231 5 Q HN 0.643 nan 8.270 nan 0.000 0.462 6 L N 1.581 122.723 121.223 -0.134 0.000 2.479 6 L HA 0.207 4.549 4.340 0.003 0.000 0.270 6 L C 0.848 177.616 176.870 -0.171 0.000 1.236 6 L CA -0.036 54.681 54.840 -0.206 0.000 0.823 6 L CB 0.222 42.103 42.059 -0.296 0.000 1.098 6 L HN 0.590 nan 8.230 nan 0.000 0.500 7 S N -0.041 115.543 115.700 -0.195 0.000 2.638 7 S HA 0.394 4.866 4.470 0.003 0.000 0.302 7 S C 0.381 174.886 174.600 -0.158 0.000 1.096 7 S CA -0.951 57.125 58.200 -0.206 0.000 0.953 7 S CB 2.029 65.080 63.200 -0.249 0.000 1.107 7 S HN 0.673 nan 8.310 nan 0.000 0.503 8 R N -0.387 120.023 120.500 -0.149 0.000 2.307 8 R HA 0.079 4.421 4.340 0.003 0.000 0.199 8 R C 1.038 177.412 176.300 0.123 0.000 1.000 8 R CA 0.746 56.840 56.100 -0.010 0.000 1.023 8 R CB -0.364 29.958 30.300 0.037 0.000 0.908 8 R HN 0.875 nan 8.270 nan 0.000 0.473 9 H N -1.779 117.249 119.070 -0.070 0.000 2.525 9 H HA 0.128 4.686 4.556 0.003 0.000 0.275 9 H C 0.205 175.483 175.328 -0.084 0.000 0.984 9 H CA 0.061 56.069 56.048 -0.067 0.000 1.264 9 H CB 0.579 30.307 29.762 -0.058 0.000 1.432 9 H HN -0.010 nan 8.280 nan 0.000 0.549 10 S N -0.192 115.505 115.700 -0.004 0.000 2.549 10 S HA 0.273 4.745 4.470 0.003 0.000 0.280 10 S C -0.082 174.406 174.600 -0.186 0.000 1.109 10 S CA -0.646 57.504 58.200 -0.084 0.000 0.905 10 S CB 1.511 64.655 63.200 -0.093 0.000 1.081 10 S HN 0.083 nan 8.310 nan 0.000 0.477 11 I N 3.069 123.525 120.570 -0.191 0.000 3.956 11 I HA 0.411 4.583 4.170 0.003 0.000 0.333 11 I C 1.174 177.061 176.117 -0.384 0.000 1.302 11 I CA 0.189 61.320 61.300 -0.281 0.000 1.122 11 I CB -0.212 37.705 38.000 -0.139 0.000 1.013 11 I HN 0.738 nan 8.210 nan 0.000 0.405 12 A N 0.150 122.793 122.820 -0.294 0.000 2.425 12 A HA 0.417 4.739 4.320 0.003 0.000 0.242 12 A C -0.615 176.725 177.584 -0.407 0.000 1.077 12 A CA 0.320 52.224 52.037 -0.223 0.000 0.781 12 A CB -0.091 18.834 19.000 -0.125 0.000 1.020 12 A HN 0.166 nan 8.150 nan 0.000 0.494 13 F N 0.656 120.510 119.950 -0.160 0.000 2.546 13 F HA 0.511 5.040 4.527 0.004 0.000 0.320 13 F C -1.836 173.887 175.800 -0.129 0.000 1.076 13 F CA -1.740 56.146 58.000 -0.190 0.000 0.928 13 F CB 1.788 40.658 39.000 -0.216 0.000 1.189 13 F HN 0.380 nan 8.300 nan 0.000 0.465 14 P HA 0.093 nan 4.420 nan 0.000 0.272 14 P C -0.735 176.589 177.300 0.039 0.000 1.240 14 P CA -0.460 62.657 63.100 0.029 0.000 0.791 14 P CB 0.704 32.406 31.700 0.003 0.000 0.978 15 S N 1.637 117.346 115.700 0.015 0.000 2.549 15 S HA 0.118 4.590 4.470 0.003 0.000 0.283 15 S C -1.443 173.157 174.600 0.002 0.000 1.320 15 S CA -1.002 57.204 58.200 0.010 0.000 1.058 15 S CB -0.227 62.977 63.200 0.007 0.000 0.882 15 S HN 0.213 nan 8.310 nan 0.000 0.498 16 P HA -0.089 nan 4.420 nan 0.000 0.217 16 P C 0.908 178.209 177.300 0.002 0.000 1.148 16 P CA 0.979 64.075 63.100 -0.006 0.000 0.828 16 P CB 0.112 31.817 31.700 0.009 0.000 0.783 17 E N -1.056 119.149 120.200 0.009 0.000 2.401 17 E HA -0.058 4.294 4.350 0.003 0.000 0.199 17 E C 1.969 178.570 176.600 0.002 0.000 1.023 17 E CA 1.110 57.516 56.400 0.009 0.000 0.859 17 E CB -1.258 28.449 29.700 0.010 0.000 0.780 17 E HN 0.241 nan 8.360 nan 0.000 0.523 18 G N -0.382 108.415 108.800 -0.005 0.000 2.985 18 G HA2 0.229 4.191 3.960 0.003 0.000 0.209 18 G HA3 0.229 4.191 3.960 0.003 0.000 0.209 18 G C 0.557 175.445 174.900 -0.020 0.000 1.165 18 G CA 0.266 45.359 45.100 -0.011 0.000 0.776 18 G HN 0.340 nan 8.290 nan 0.000 0.541 19 A N 0.041 122.849 122.820 -0.020 0.000 2.448 19 A HA 0.562 4.884 4.320 0.003 0.000 0.239 19 A C 0.371 177.942 177.584 -0.021 0.000 1.080 19 A CA -0.199 51.818 52.037 -0.033 0.000 0.779 19 A CB 0.313 19.297 19.000 -0.025 0.000 1.026 19 A HN 0.277 nan 8.150 nan 0.000 0.499 20 L N 1.013 122.218 121.223 -0.030 0.000 2.418 20 L HA 0.298 4.639 4.340 0.003 0.000 0.265 20 L C 1.651 178.532 176.870 0.019 0.000 1.143 20 L CA -0.372 54.462 54.840 -0.010 0.000 0.809 20 L CB 0.494 42.540 42.059 -0.022 0.000 1.124 20 L HN 0.878 nan 8.230 nan 0.000 0.456 21 R N 0.187 120.700 120.500 0.021 0.000 2.093 21 R HA 0.066 4.407 4.340 0.003 0.000 0.224 21 R C -0.223 176.103 176.300 0.044 0.000 1.101 21 R CA 0.788 56.906 56.100 0.030 0.000 0.979 21 R CB 0.273 30.585 30.300 0.021 0.000 0.877 21 R HN 0.526 nan 8.270 nan 0.000 0.441 22 E N 0.917 121.143 120.200 0.043 0.000 2.281 22 E HA 0.241 4.592 4.350 0.003 0.000 0.266 22 E C -2.383 174.257 176.600 0.066 0.000 0.893 22 E CA -1.825 54.609 56.400 0.057 0.000 0.798 22 E CB 1.953 31.677 29.700 0.039 0.000 1.245 22 E HN 0.099 nan 8.360 nan 0.000 0.410 23 P HA 0.054 nan 4.420 nan 0.000 0.269 23 P C 0.041 177.469 177.300 0.212 0.000 1.215 23 P CA -0.418 62.798 63.100 0.193 0.000 0.780 23 P CB 0.768 32.684 31.700 0.359 0.000 0.898 24 N N 0.844 119.652 118.700 0.180 0.000 2.416 24 N HA 0.121 4.863 4.740 0.003 0.000 0.271 24 N C 1.327 176.990 175.510 0.256 0.000 1.245 24 N CA 1.448 54.586 53.050 0.146 0.000 0.940 24 N CB -0.476 38.045 38.487 0.057 0.000 1.175 24 N HN 0.771 nan 8.380 nan 0.000 0.483 25 G N 3.044 111.953 108.800 0.182 0.000 2.175 25 G HA2 -0.234 3.727 3.960 0.003 0.000 0.244 25 G HA3 -0.234 3.727 3.960 0.003 0.000 0.244 25 G C 0.318 175.254 174.900 0.060 0.000 0.982 25 G CA -0.247 44.953 45.100 0.167 0.000 0.641 25 G HN 0.573 nan 8.290 nan 0.000 0.527 26 L N 1.054 122.206 121.223 -0.119 0.000 2.654 26 L HA 0.242 4.584 4.340 0.003 0.000 0.271 26 L C 1.655 178.296 176.870 -0.380 0.000 1.169 26 L CA 0.178 54.585 54.840 -0.722 0.000 0.947 26 L CB 0.672 42.349 42.059 -0.638 0.000 1.232 26 L HN 0.304 nan 8.230 nan 0.000 0.486 27 L N 5.515 126.514 121.223 -0.373 0.000 2.467 27 L HA 0.501 4.842 4.340 0.003 0.000 0.213 27 L C 0.451 177.261 176.870 -0.101 0.000 1.053 27 L CA 1.216 55.956 54.840 -0.167 0.000 0.847 27 L CB 0.270 42.267 42.059 -0.104 0.000 1.075 27 L HN 0.659 nan 8.230 nan 0.000 0.479 28 A N -0.830 121.947 122.820 -0.072 0.000 2.564 28 A HA 0.667 4.988 4.320 0.003 0.000 0.291 28 A C -1.867 175.796 177.584 0.131 0.000 1.102 28 A CA -0.096 51.954 52.037 0.021 0.000 0.660 28 A CB 0.734 19.758 19.000 0.041 0.000 1.283 28 A HN 0.325 nan 8.150 nan 0.000 0.430 29 L N -2.445 118.852 121.223 0.123 0.000 2.469 29 L HA 0.921 5.263 4.340 0.003 0.000 0.256 29 L C 0.205 177.146 176.870 0.118 0.000 1.006 29 L CA -0.058 54.867 54.840 0.141 0.000 0.832 29 L CB 1.689 43.744 42.059 -0.006 0.000 1.421 29 L HN 2.661 nan 8.230 nan 0.000 0.410 30 G N 0.236 109.106 108.800 0.117 0.000 2.482 30 G HA2 0.389 4.351 3.960 0.003 0.000 0.214 30 G HA3 0.389 4.351 3.960 0.003 0.000 0.214 30 G C 0.359 175.361 174.900 0.169 0.000 1.271 30 G CA 0.033 45.171 45.100 0.063 0.000 0.944 30 G HN 2.790 nan 8.290 nan 0.000 0.568 31 G N -0.687 108.140 108.800 0.045 0.000 2.512 31 G HA2 0.434 4.395 3.960 0.003 0.000 0.240 31 G HA3 0.434 4.395 3.960 0.003 0.000 0.240 31 G C -0.190 174.773 174.900 0.104 0.000 1.246 31 G CA 1.214 46.334 45.100 0.033 0.000 0.919 31 G HN 2.776 nan 8.290 nan 0.000 0.577 32 D N -1.935 118.570 120.400 0.175 0.000 2.744 32 D HA 0.621 5.263 4.640 0.003 0.000 0.304 32 D C 0.321 176.809 176.300 0.314 0.000 1.179 32 D CA -0.807 53.298 54.000 0.176 0.000 1.024 32 D CB 0.556 41.416 40.800 0.100 0.000 1.453 32 D HN 0.639 nan 8.370 nan 0.000 0.529 33 L N 0.639 122.005 121.223 0.239 0.000 3.141 33 L HA 0.306 4.648 4.340 0.003 0.000 0.267 33 L C 0.226 177.202 176.870 0.178 0.000 1.281 33 L CA -0.509 54.497 54.840 0.276 0.000 1.037 33 L CB 0.073 42.271 42.059 0.231 0.000 1.407 33 L HN 0.493 nan 8.230 nan 0.000 0.566 34 S N -1.290 114.498 115.700 0.147 0.000 2.568 34 S HA 0.160 4.631 4.470 0.003 0.000 0.282 34 S C -1.625 173.022 174.600 0.079 0.000 1.338 34 S CA -0.904 57.349 58.200 0.088 0.000 1.045 34 S CB 0.838 64.076 63.200 0.063 0.000 0.873 34 S HN -0.018 nan 8.310 nan 0.000 0.516 35 P HA -0.153 nan 4.420 nan 0.000 0.216 35 P C 1.635 178.949 177.300 0.022 0.000 1.157 35 P CA 2.169 65.280 63.100 0.018 0.000 0.880 35 P CB -0.235 31.470 31.700 0.009 0.000 0.791 36 A N -0.686 122.150 122.820 0.027 0.000 1.933 36 A HA -0.205 4.116 4.320 0.003 0.000 0.218 36 A C 2.387 180.004 177.584 0.054 0.000 1.175 36 A CA 1.514 53.566 52.037 0.025 0.000 0.628 36 A CB -1.034 17.975 19.000 0.015 0.000 0.814 36 A HN 0.038 nan 8.150 nan 0.000 0.444 37 R N -0.607 119.937 120.500 0.074 0.000 2.093 37 R HA 0.067 4.408 4.340 0.003 0.000 0.224 37 R C 1.965 178.396 176.300 0.219 0.000 1.101 37 R CA 0.950 57.109 56.100 0.098 0.000 0.979 37 R CB -0.281 30.044 30.300 0.042 0.000 0.877 37 R HN 0.526 nan 8.270 nan 0.000 0.441 38 L N 0.415 121.788 121.223 0.249 0.000 2.005 38 L HA -0.209 4.133 4.340 0.003 0.000 0.207 38 L C 2.266 179.320 176.870 0.306 0.000 1.072 38 L CA 0.728 55.778 54.840 0.348 0.000 0.744 38 L CB -0.453 41.769 42.059 0.272 0.000 0.895 38 L HN 0.225 nan 8.230 nan 0.000 0.433 39 L N -0.668 120.645 121.223 0.150 0.000 2.081 39 L HA -0.264 4.077 4.340 0.003 0.000 0.212 39 L C 2.480 179.417 176.870 0.113 0.000 1.080 39 L CA 1.908 56.788 54.840 0.066 0.000 0.754 39 L CB -0.794 41.207 42.059 -0.096 0.000 0.893 39 L HN 0.326 nan 8.230 nan 0.000 0.433 40 M N -1.053 118.619 119.600 0.120 0.000 2.132 40 M HA -0.084 4.398 4.480 0.003 0.000 0.263 40 M C 2.203 178.526 176.300 0.038 0.000 1.065 40 M CA 1.906 57.278 55.300 0.120 0.000 1.122 40 M CB -0.373 32.340 32.600 0.188 0.000 1.365 40 M HN 0.137 nan 8.290 nan 0.000 0.411 41 A N -0.622 122.174 122.820 -0.041 0.000 1.865 41 A HA -0.199 4.122 4.320 0.003 0.000 0.217 41 A C 1.991 179.440 177.584 -0.225 0.000 1.191 41 A CA 1.925 53.686 52.037 -0.461 0.000 0.623 41 A CB -1.527 17.254 19.000 -0.365 0.000 0.826 41 A HN 0.656 nan 8.150 nan 0.000 0.444 42 Y N -0.080 120.250 120.300 0.051 0.000 2.274 42 Y HA -0.208 4.343 4.550 0.002 0.000 0.290 42 Y C 2.652 178.602 175.900 0.083 0.000 1.145 42 Y CA 1.699 59.866 58.100 0.112 0.000 1.203 42 Y CB -0.306 38.231 38.460 0.128 0.000 0.984 42 Y HN 0.560 nan 8.280 nan 0.000 0.533 43 Q N 0.719 120.624 119.800 0.176 0.000 2.224 43 Q HA -0.146 4.196 4.340 0.003 0.000 0.203 43 Q C 1.175 177.218 176.000 0.072 0.000 0.970 43 Q CA 1.261 57.135 55.803 0.118 0.000 0.865 43 Q CB 0.039 28.830 28.738 0.088 0.000 0.922 43 Q HN 0.385 nan 8.270 nan 0.000 0.445 44 R N -1.134 119.377 120.500 0.018 0.000 2.546 44 R HA 0.202 4.544 4.340 0.003 0.000 0.320 44 R C 0.307 176.613 176.300 0.011 0.000 1.021 44 R CA 0.427 56.522 56.100 -0.009 0.000 1.088 44 R CB 0.935 31.197 30.300 -0.063 0.000 1.278 44 R HN 0.370 nan 8.270 nan 0.000 0.557 45 G N 1.593 110.452 108.800 0.097 0.000 2.176 45 G HA2 -0.262 3.699 3.960 0.003 0.000 0.252 45 G HA3 -0.262 3.699 3.960 0.003 0.000 0.252 45 G C 0.037 174.985 174.900 0.080 0.000 1.024 45 G CA 0.024 45.265 45.100 0.235 0.000 0.755 45 G HN 0.270 nan 8.290 nan 0.000 0.507 46 I N -0.374 120.133 120.570 -0.104 0.000 2.603 46 I HA 0.824 4.996 4.170 0.003 0.000 0.300 46 I C 0.070 176.062 176.117 -0.208 0.000 1.017 46 I CA -1.426 59.727 61.300 -0.244 0.000 1.098 46 I CB 1.803 39.490 38.000 -0.523 0.000 1.279 46 I HN 0.178 nan 8.210 nan 0.000 0.437 47 F N 4.145 124.064 119.950 -0.052 0.000 2.619 47 F HA 0.750 5.278 4.527 0.002 0.000 0.308 47 F C -3.152 172.765 175.800 0.195 0.000 1.097 47 F CA -2.756 55.187 58.000 -0.095 0.000 0.953 47 F CB 1.257 40.164 39.000 -0.154 0.000 1.287 47 F HN 0.081 nan 8.300 nan 0.000 0.446 48 P HA 0.301 nan 4.420 nan 0.000 0.281 48 P C -1.719 175.781 177.300 0.333 0.000 1.249 48 P CA 0.028 63.117 63.100 -0.019 0.000 0.810 48 P CB 1.775 33.241 31.700 -0.391 0.000 1.008 49 W N 5.288 126.681 121.300 0.156 0.000 4.199 49 W HA 0.464 5.127 4.660 0.005 0.000 0.288 49 W C -2.282 174.438 176.519 0.334 0.000 1.244 49 W CA -0.282 56.902 57.345 -0.269 0.000 1.309 49 W CB 0.633 29.742 29.460 -0.584 0.000 1.199 49 W HN 0.430 nan 8.180 nan 0.000 0.485 50 F N 3.104 122.571 119.950 -0.804 0.000 2.678 50 F HA 0.735 5.263 4.527 0.003 0.000 0.308 50 F C -0.497 174.935 175.800 -0.613 0.000 1.118 50 F CA -1.152 56.518 58.000 -0.550 0.000 0.959 50 F CB 0.828 39.752 39.000 -0.127 0.000 1.305 50 F HN 0.232 nan 8.300 nan 0.000 0.443 51 S N 0.603 116.053 115.700 -0.418 0.000 2.562 51 S HA 0.620 5.092 4.470 0.003 0.000 0.275 51 S C -2.897 171.616 174.600 -0.145 0.000 1.281 51 S CA -1.414 56.600 58.200 -0.310 0.000 1.045 51 S CB 0.929 64.054 63.200 -0.126 0.000 0.962 51 S HN 0.494 nan 8.310 nan 0.000 0.503 52 P HA 0.225 nan 4.420 nan 0.000 0.264 52 P C 1.168 178.478 177.300 0.017 0.000 1.183 52 P CA 1.473 64.526 63.100 -0.077 0.000 0.763 52 P CB 0.162 31.799 31.700 -0.105 0.000 0.807 53 G N 1.909 110.753 108.800 0.073 0.000 2.279 53 G HA2 -0.171 3.791 3.960 0.003 0.000 0.223 53 G HA3 -0.171 3.791 3.960 0.003 0.000 0.223 53 G C 0.059 175.016 174.900 0.094 0.000 1.015 53 G CA -0.271 44.868 45.100 0.067 0.000 0.621 53 G HN 0.509 nan 8.290 nan 0.000 0.506 54 D N 2.348 122.837 120.400 0.149 0.000 2.348 54 D HA 0.546 5.188 4.640 0.003 0.000 0.249 54 D C -1.614 174.766 176.300 0.133 0.000 1.110 54 D CA -0.911 53.176 54.000 0.145 0.000 0.967 54 D CB 1.366 42.270 40.800 0.174 0.000 1.139 54 D HN 0.245 nan 8.370 nan 0.000 0.466 55 P HA 0.232 nan 4.420 nan 0.000 0.274 55 P C 0.042 177.080 177.300 -0.436 0.000 1.256 55 P CA -0.410 62.608 63.100 -0.137 0.000 0.795 55 P CB 0.823 32.472 31.700 -0.084 0.000 1.038 56 I N 0.364 120.524 120.570 -0.684 0.000 2.683 56 I HA 0.010 4.182 4.170 0.003 0.000 0.286 56 I C 0.531 176.285 176.117 -0.605 0.000 1.175 56 I CA 0.418 61.037 61.300 -1.135 0.000 1.429 56 I CB -0.364 37.225 38.000 -0.685 0.000 1.371 56 I HN 0.061 nan 8.210 nan 0.000 0.569 57 L N 6.204 127.097 121.223 -0.550 0.000 2.346 57 L HA 0.472 4.814 4.340 0.003 0.000 0.276 57 L C -1.186 175.422 176.870 -0.437 0.000 1.006 57 L CA -0.610 54.062 54.840 -0.279 0.000 0.817 57 L CB 1.545 43.632 42.059 0.047 0.000 1.272 57 L HN 0.519 nan 8.230 nan 0.000 0.421 58 W N 1.302 122.435 121.300 -0.279 0.000 2.573 58 W HA 0.569 5.230 4.660 0.002 0.000 0.326 58 W C -0.961 175.186 176.519 -0.621 0.000 1.049 58 W CA -0.234 56.973 57.345 -0.231 0.000 1.220 58 W CB 1.360 30.793 29.460 -0.046 0.000 1.373 58 W HN 0.302 nan 8.180 nan 0.000 0.507 59 W N 0.596 121.672 121.300 -0.375 0.000 2.929 59 W HA 0.654 5.316 4.660 0.003 0.000 0.345 59 W C -0.114 175.978 176.519 -0.713 0.000 1.151 59 W CA -1.464 55.516 57.345 -0.608 0.000 1.111 59 W CB 1.677 30.622 29.460 -0.858 0.000 1.449 59 W HN 0.118 nan 8.180 nan 0.000 0.572 60 S N 2.270 117.875 115.700 -0.158 0.000 2.891 60 S HA 0.216 4.688 4.470 0.003 0.000 0.141 60 S C -2.750 171.859 174.600 0.015 0.000 0.993 60 S CA -0.833 57.319 58.200 -0.081 0.000 1.051 60 S CB -0.201 62.967 63.200 -0.055 0.000 1.657 60 S HN 0.197 nan 8.310 nan 0.000 0.482 61 P HA 0.336 nan 4.420 nan 0.000 0.271 61 P C -0.980 176.340 177.300 0.033 0.000 1.233 61 P CA 0.144 63.279 63.100 0.059 0.000 0.789 61 P CB 0.567 32.297 31.700 0.050 0.000 0.951 62 D N 0.837 121.256 120.400 0.031 0.000 2.602 62 D HA 0.328 4.969 4.640 0.003 0.000 0.245 62 D C -2.314 174.000 176.300 0.022 0.000 1.325 62 D CA -1.944 52.075 54.000 0.031 0.000 0.952 62 D CB 1.308 42.130 40.800 0.036 0.000 1.317 62 D HN 0.190 nan 8.370 nan 0.000 0.577 63 P HA 0.364 nan 4.420 nan 0.000 0.277 63 P C -0.549 176.749 177.300 -0.003 0.000 1.276 63 P CA -0.613 62.503 63.100 0.026 0.000 0.788 63 P CB 1.153 32.873 31.700 0.033 0.000 1.114 64 R N -0.381 120.114 120.500 -0.008 0.000 2.514 64 R HA 0.627 4.969 4.340 0.003 0.000 0.301 64 R C -0.773 175.470 176.300 -0.094 0.000 0.962 64 R CA -0.593 55.447 56.100 -0.100 0.000 0.882 64 R CB 0.894 31.062 30.300 -0.220 0.000 1.143 64 R HN 0.574 nan 8.270 nan 0.000 0.452 65 A N 3.345 126.079 122.820 -0.144 0.000 2.366 65 A HA 0.570 4.892 4.320 0.003 0.000 0.272 65 A C -0.826 176.666 177.584 -0.153 0.000 1.135 65 A CA -0.381 51.579 52.037 -0.129 0.000 0.804 65 A CB 0.850 19.758 19.000 -0.154 0.000 1.064 65 A HN 0.533 nan 8.150 nan 0.000 0.499 66 V N 2.729 122.570 119.914 -0.122 0.000 3.188 66 V HA 0.681 4.803 4.120 0.003 0.000 0.305 66 V C -1.695 174.274 176.094 -0.209 0.000 1.232 66 V CA -0.645 61.547 62.300 -0.178 0.000 1.043 66 V CB 2.301 34.005 31.823 -0.199 0.000 1.068 66 V HN 1.020 nan 8.190 nan 0.000 0.439 67 L N 3.495 124.563 121.223 -0.259 0.000 2.406 67 L HA 0.638 4.979 4.340 0.003 0.000 0.270 67 L C -1.556 175.199 176.870 -0.192 0.000 0.982 67 L CA -0.092 54.651 54.840 -0.162 0.000 0.843 67 L CB 1.606 43.630 42.059 -0.057 0.000 1.225 67 L HN 0.690 nan 8.230 nan 0.000 0.412 68 W N 7.656 128.988 121.300 0.054 0.000 2.419 68 W HA 0.339 5.001 4.660 0.003 0.000 0.312 68 W C -1.318 175.245 176.519 0.073 0.000 1.323 68 W CA -1.252 56.125 57.345 0.052 0.000 1.293 68 W CB 0.297 29.767 29.460 0.017 0.000 1.324 68 W HN 0.521 nan 8.180 nan 0.000 0.512 69 P HA -0.382 nan 4.420 nan 0.000 0.219 69 P C 1.627 179.029 177.300 0.169 0.000 1.161 69 P CA 2.560 65.796 63.100 0.227 0.000 0.909 69 P CB 0.194 32.064 31.700 0.283 0.000 0.793 70 E N -0.609 119.691 120.200 0.167 0.000 2.338 70 E HA -0.080 4.271 4.350 0.003 0.000 0.197 70 E C 1.185 177.847 176.600 0.103 0.000 1.007 70 E CA 1.212 57.676 56.400 0.106 0.000 0.849 70 E CB -1.234 28.509 29.700 0.073 0.000 0.774 70 E HN 0.196 nan 8.360 nan 0.000 0.506 71 S N 0.751 116.545 115.700 0.157 0.000 2.605 71 S HA 0.123 4.595 4.470 0.003 0.000 0.217 71 S C 0.572 175.247 174.600 0.124 0.000 0.958 71 S CA -0.543 57.742 58.200 0.141 0.000 0.919 71 S CB -0.314 63.009 63.200 0.204 0.000 0.780 71 S HN 0.216 nan 8.310 nan 0.000 0.507 72 L N 4.037 125.323 121.223 0.105 0.000 2.559 72 L HA 0.042 4.384 4.340 0.003 0.000 0.274 72 L C 0.344 177.259 176.870 0.075 0.000 1.205 72 L CA 0.470 55.360 54.840 0.083 0.000 0.907 72 L CB 0.026 42.119 42.059 0.056 0.000 1.153 72 L HN 0.260 nan 8.230 nan 0.000 0.490 73 H N 6.971 126.046 119.070 0.009 0.000 2.620 73 H HA 0.360 4.917 4.556 0.002 0.000 0.313 73 H C -1.035 174.288 175.328 -0.008 0.000 1.075 73 H CA -0.369 55.680 56.048 0.002 0.000 1.397 73 H CB 0.629 30.390 29.762 -0.003 0.000 1.446 73 H HN 0.658 nan 8.280 nan 0.000 0.493 74 I N 4.985 125.184 120.570 -0.619 0.000 2.468 74 I HA 0.064 4.236 4.170 0.003 0.000 0.284 74 I C 0.544 176.390 176.117 -0.451 0.000 1.038 74 I CA -0.769 60.301 61.300 -0.383 0.000 1.083 74 I CB 1.678 39.571 38.000 -0.180 0.000 1.223 74 I HN 0.530 nan 8.210 nan 0.000 0.443 75 S N 5.275 120.811 115.700 -0.274 0.000 2.596 75 S HA 0.275 4.747 4.470 0.003 0.000 0.260 75 S C 1.155 175.723 174.600 -0.054 0.000 1.336 75 S CA -0.324 57.816 58.200 -0.100 0.000 0.993 75 S CB 1.173 64.400 63.200 0.045 0.000 0.923 75 S HN 0.669 nan 8.310 nan 0.000 0.567 76 R N 0.529 121.021 120.500 -0.013 0.000 2.081 76 R HA -0.079 4.262 4.340 0.003 0.000 0.235 76 R C 2.785 179.104 176.300 0.031 0.000 1.131 76 R CA 1.448 57.553 56.100 0.007 0.000 0.960 76 R CB -0.908 29.402 30.300 0.017 0.000 0.856 76 R HN 0.749 nan 8.270 nan 0.000 0.436 77 S N 0.780 116.501 115.700 0.035 0.000 2.359 77 S HA -0.229 4.243 4.470 0.003 0.000 0.223 77 S C 1.901 176.556 174.600 0.091 0.000 1.039 77 S CA 1.766 59.999 58.200 0.055 0.000 1.042 77 S CB -0.133 63.086 63.200 0.031 0.000 0.915 77 S HN 0.187 nan 8.310 nan 0.000 0.439 78 M N 1.486 121.120 119.600 0.055 0.000 2.108 78 M HA -0.048 4.434 4.480 0.003 0.000 0.261 78 M C 1.769 178.171 176.300 0.170 0.000 1.066 78 M CA 1.790 57.141 55.300 0.085 0.000 1.107 78 M CB -0.523 32.079 32.600 0.004 0.000 1.356 78 M HN 0.174 nan 8.290 nan 0.000 0.406 79 K N -0.702 119.758 120.400 0.101 0.000 2.032 79 K HA -0.158 4.164 4.320 0.003 0.000 0.209 79 K C 2.184 178.864 176.600 0.134 0.000 1.048 79 K CA 1.709 58.064 56.287 0.113 0.000 0.927 79 K CB -0.267 32.265 32.500 0.054 0.000 0.712 79 K HN 0.412 nan 8.250 nan 0.000 0.441 80 R N -0.211 120.357 120.500 0.114 0.000 2.081 80 R HA -0.128 4.213 4.340 0.003 0.000 0.235 80 R C 2.265 178.632 176.300 0.111 0.000 1.131 80 R CA 1.428 57.582 56.100 0.090 0.000 0.960 80 R CB -0.396 29.951 30.300 0.079 0.000 0.856 80 R HN 0.182 nan 8.270 nan 0.000 0.436 81 F N 0.645 120.612 119.950 0.028 0.000 2.102 81 F HA -0.249 4.280 4.527 0.003 0.000 0.298 81 F C 2.421 178.247 175.800 0.044 0.000 1.105 81 F CA 2.046 60.060 58.000 0.022 0.000 1.239 81 F CB -0.284 38.732 39.000 0.026 0.000 0.991 81 F HN 0.068 nan 8.300 nan 0.000 0.474 82 H N 0.179 119.333 119.070 0.140 0.000 2.462 82 H HA -0.059 4.499 4.556 0.003 0.000 0.292 82 H C 2.243 177.585 175.328 0.024 0.000 1.049 82 H CA 1.676 57.747 56.048 0.038 0.000 1.334 82 H CB -0.214 29.568 29.762 0.033 0.000 1.404 82 H HN 0.289 nan 8.280 nan 0.000 0.544 83 K N 0.355 120.736 120.400 -0.031 0.000 2.097 83 K HA -0.061 4.261 4.320 0.003 0.000 0.206 83 K C 0.664 177.200 176.600 -0.107 0.000 1.049 83 K CA 1.115 57.365 56.287 -0.061 0.000 0.933 83 K CB 0.168 32.662 32.500 -0.009 0.000 0.717 83 K HN 0.208 nan 8.250 nan 0.000 0.442 84 R N 0.949 121.358 120.500 -0.152 0.000 2.997 84 R HA 0.130 4.471 4.340 0.003 0.000 0.358 84 R C -0.631 175.488 176.300 -0.301 0.000 1.191 84 R CA -0.231 55.758 56.100 -0.185 0.000 1.113 84 R CB 1.137 31.338 30.300 -0.166 0.000 1.433 84 R HN 0.004 nan 8.270 nan 0.000 0.584 85 S N 2.095 117.639 115.700 -0.261 0.000 2.563 85 S HA 0.041 4.513 4.470 0.003 0.000 0.294 85 S C -1.025 173.424 174.600 -0.252 0.000 1.279 85 S CA -0.885 57.145 58.200 -0.285 0.000 1.069 85 S CB 0.623 63.835 63.200 0.019 0.000 0.828 85 S HN 0.299 nan 8.310 nan 0.000 0.497 86 P HA 0.164 nan 4.420 nan 0.000 0.261 86 P C -0.697 176.489 177.300 -0.190 0.000 1.268 86 P CA 0.192 63.065 63.100 -0.379 0.000 0.833 86 P CB -0.028 31.350 31.700 -0.537 0.000 1.231 87 Y N 1.003 121.398 120.300 0.158 0.000 2.621 87 Y HA 0.571 5.123 4.550 0.002 0.000 0.334 87 Y C 1.163 177.271 175.900 0.348 0.000 1.074 87 Y CA -1.389 56.848 58.100 0.229 0.000 1.149 87 Y CB 1.763 40.348 38.460 0.209 0.000 1.302 87 Y HN -0.266 nan 8.280 nan 0.000 0.501 88 R N -0.209 120.620 120.500 0.548 0.000 2.725 88 R HA 0.840 5.182 4.340 0.003 0.000 0.277 88 R C -2.329 174.272 176.300 0.502 0.000 0.987 88 R CA -0.872 55.529 56.100 0.501 0.000 0.901 88 R CB 1.715 32.170 30.300 0.258 0.000 1.207 88 R HN 0.429 nan 8.270 nan 0.000 0.463 89 V N 1.052 121.235 119.914 0.449 0.000 2.769 89 V HA 0.624 4.746 4.120 0.003 0.000 0.312 89 V C 0.024 176.237 176.094 0.197 0.000 1.061 89 V CA -0.597 61.889 62.300 0.310 0.000 0.931 89 V CB 1.848 33.810 31.823 0.231 0.000 1.010 89 V HN 1.076 nan 8.190 nan 0.000 0.433 90 T N 0.874 115.521 114.554 0.155 0.000 2.887 90 T HA 0.815 5.166 4.350 0.003 0.000 0.292 90 T C -0.727 173.997 174.700 0.039 0.000 1.087 90 T CA -0.790 61.274 62.100 -0.060 0.000 1.009 90 T CB 2.111 70.705 68.868 -0.457 0.000 1.203 90 T HN 0.643 nan 8.240 nan 0.000 0.518 91 M N 1.924 121.555 119.600 0.052 0.000 2.383 91 M HA 0.473 4.954 4.480 0.003 0.000 0.325 91 M C -0.438 176.092 176.300 0.383 0.000 1.092 91 M CA -0.183 55.239 55.300 0.204 0.000 0.961 91 M CB 0.975 33.654 32.600 0.130 0.000 1.672 91 M HN 0.758 nan 8.290 nan 0.000 0.438 92 N N 2.937 121.891 118.700 0.422 0.000 2.701 92 N HA -0.262 4.480 4.740 0.003 0.000 0.250 92 N C -0.396 175.430 175.510 0.527 0.000 1.046 92 N CA 1.036 54.384 53.050 0.497 0.000 0.733 92 N CB -1.203 37.643 38.487 0.598 0.000 0.973 92 N HN 0.693 nan 8.380 nan 0.000 0.541 93 Y N -0.711 119.762 120.300 0.288 0.000 2.347 93 Y HA 0.268 4.820 4.550 0.003 0.000 0.294 93 Y C 1.584 177.656 175.900 0.287 0.000 1.117 93 Y CA 1.159 59.433 58.100 0.291 0.000 1.184 93 Y CB 0.504 39.185 38.460 0.368 0.000 1.047 93 Y HN 0.255 nan 8.280 nan 0.000 0.546 94 A N -1.381 121.687 122.820 0.414 0.000 3.410 94 A HA 0.220 4.542 4.320 0.003 0.000 0.276 94 A C 0.524 178.137 177.584 0.049 0.000 0.995 94 A CA -0.548 51.640 52.037 0.253 0.000 0.934 94 A CB -1.296 17.895 19.000 0.319 0.000 1.191 94 A HN 0.313 nan 8.150 nan 0.000 0.511 95 F N 1.314 121.138 119.950 -0.209 0.000 2.091 95 F HA -0.143 4.386 4.527 0.003 0.000 0.299 95 F C 2.135 177.688 175.800 -0.412 0.000 1.103 95 F CA 2.928 60.635 58.000 -0.488 0.000 1.228 95 F CB -0.170 38.123 39.000 -1.178 0.000 0.984 95 F HN 0.441 nan 8.300 nan 0.000 0.477 96 G N -0.726 107.995 108.800 -0.132 0.000 2.476 96 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 96 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 96 G C 1.472 176.257 174.900 -0.191 0.000 1.164 96 G CA 0.991 46.063 45.100 -0.046 0.000 0.768 96 G HN 0.484 nan 8.290 nan 0.000 0.560 97 Q N -0.301 119.408 119.800 -0.151 0.000 2.167 97 Q HA -0.020 4.322 4.340 0.003 0.000 0.202 97 Q C 2.852 178.624 176.000 -0.379 0.000 0.970 97 Q CA 1.079 56.762 55.803 -0.201 0.000 0.855 97 Q CB -0.176 28.509 28.738 -0.087 0.000 0.911 97 Q HN 0.415 nan 8.270 nan 0.000 0.438 98 V N 1.225 120.898 119.914 -0.401 0.000 2.270 98 V HA -0.254 3.867 4.120 0.003 0.000 0.245 98 V C 2.138 177.860 176.094 -0.620 0.000 1.043 98 V CA 1.638 63.686 62.300 -0.419 0.000 1.014 98 V CB -0.414 31.221 31.823 -0.313 0.000 0.645 98 V HN 0.386 nan 8.190 nan 0.000 0.447 99 I N -0.119 119.943 120.570 -0.847 0.000 2.361 99 I HA -0.222 3.949 4.170 0.003 0.000 0.251 99 I C 2.467 178.233 176.117 -0.585 0.000 1.133 99 I CA 1.558 62.315 61.300 -0.905 0.000 1.413 99 I CB 0.045 37.298 38.000 -1.245 0.000 1.073 99 I HN 0.336 nan 8.210 nan 0.000 0.424 100 E N 0.789 120.680 120.200 -0.515 0.000 2.150 100 E HA -0.119 4.232 4.350 0.003 0.000 0.193 100 E C 2.000 178.295 176.600 -0.507 0.000 0.985 100 E CA 1.320 57.478 56.400 -0.403 0.000 0.814 100 E CB -0.466 29.055 29.700 -0.298 0.000 0.752 100 E HN 0.553 nan 8.360 nan 0.000 0.466 101 G N -0.446 107.864 108.800 -0.817 0.000 2.402 101 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 101 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 101 G C 1.792 176.145 174.900 -0.911 0.000 1.162 101 G CA 0.925 45.211 45.100 -1.357 0.000 0.777 101 G HN 0.401 nan 8.290 nan 0.000 0.539 102 C N 1.008 119.942 119.300 -0.610 0.000 2.435 102 C HA 0.248 4.710 4.460 0.003 0.000 0.279 102 C C 3.475 178.359 174.990 -0.178 0.000 1.321 102 C CA 0.603 59.513 59.018 -0.180 0.000 1.752 102 C CB -0.846 26.901 27.740 0.012 0.000 1.959 102 C HN 0.544 nan 8.230 nan 0.000 0.500 103 A N 0.189 122.848 122.820 -0.268 0.000 2.015 103 A HA -0.090 4.231 4.320 0.003 0.000 0.219 103 A C 2.165 179.633 177.584 -0.193 0.000 1.163 103 A CA 1.695 53.583 52.037 -0.249 0.000 0.646 103 A CB -0.512 18.314 19.000 -0.290 0.000 0.806 103 A HN 0.529 nan 8.150 nan 0.000 0.448 104 S N 0.241 115.819 115.700 -0.203 0.000 2.607 104 S HA -0.005 4.466 4.470 0.003 0.000 0.224 104 S C 0.427 174.974 174.600 -0.088 0.000 0.969 104 S CA -0.095 58.018 58.200 -0.147 0.000 0.927 104 S CB -0.236 62.866 63.200 -0.164 0.000 0.772 104 S HN 0.580 nan 8.310 nan 0.000 0.533 105 D N 1.628 121.984 120.400 -0.072 0.000 2.256 105 D HA 0.226 4.868 4.640 0.003 0.000 0.250 105 D C -0.114 176.167 176.300 -0.031 0.000 1.093 105 D CA 0.012 53.993 54.000 -0.032 0.000 0.882 105 D CB 0.494 41.288 40.800 -0.009 0.000 1.185 105 D HN 0.097 nan 8.370 nan 0.000 0.437 106 R N 2.371 122.856 120.500 -0.025 0.000 3.155 106 R HA -0.132 4.210 4.340 0.003 0.000 0.267 106 R C 0.145 176.431 176.300 -0.023 0.000 1.078 106 R CA 0.302 56.390 56.100 -0.020 0.000 0.712 106 R CB -1.887 28.408 30.300 -0.009 0.000 1.287 106 R HN 0.743 nan 8.270 nan 0.000 0.395 110 T N 2.843 117.346 114.554 -0.085 0.000 2.658 110 T HA -0.075 4.277 4.350 0.003 0.000 0.252 110 T C 1.752 176.367 174.700 -0.142 0.000 1.021 110 T CA 1.135 63.217 62.100 -0.030 0.000 1.169 110 T CB -0.226 68.637 68.868 -0.009 0.000 1.015 110 T HN 0.842 nan 8.240 nan 0.000 0.489 111 W N 6.191 127.319 121.300 -0.287 0.000 2.104 111 W HA -0.294 4.368 4.660 0.003 0.000 0.331 111 W C 0.298 176.524 176.519 -0.490 0.000 1.402 111 W CA 0.894 57.912 57.345 -0.545 0.000 1.516 111 W CB -1.483 27.456 29.460 -0.868 0.000 1.065 111 W HN 0.677 nan 8.180 nan 0.000 0.506 112 I N 3.751 123.531 120.570 -1.316 0.000 2.725 112 I HA -0.042 4.130 4.170 0.003 0.000 0.296 112 I C 1.270 177.006 176.117 -0.634 0.000 1.155 112 I CA 1.084 61.656 61.300 -1.214 0.000 1.450 112 I CB -0.418 37.066 38.000 -0.861 0.000 1.478 112 I HN -0.053 nan 8.210 nan 0.000 0.642 113 T N 1.640 115.870 114.554 -0.538 0.000 2.910 113 T HA 0.353 4.704 4.350 0.003 0.000 0.279 113 T C 1.080 175.660 174.700 -0.200 0.000 0.989 113 T CA -0.876 61.044 62.100 -0.300 0.000 0.968 113 T CB 1.718 70.453 68.868 -0.222 0.000 1.135 113 T HN 0.475 nan 8.240 nan 0.000 0.562 114 R N 0.587 121.013 120.500 -0.123 0.000 2.133 114 R HA -0.095 4.247 4.340 0.003 0.000 0.245 114 R C 2.513 178.794 176.300 -0.032 0.000 1.137 114 R CA 2.510 58.566 56.100 -0.072 0.000 0.947 114 R CB -1.385 28.886 30.300 -0.048 0.000 0.865 114 R HN 0.871 nan 8.270 nan 0.000 0.437 115 G N -0.991 107.806 108.800 -0.004 0.000 2.422 115 G HA2 -0.190 3.772 3.960 0.003 0.000 0.218 115 G HA3 -0.190 3.772 3.960 0.003 0.000 0.218 115 G C 1.399 176.352 174.900 0.087 0.000 1.146 115 G CA 0.941 46.075 45.100 0.056 0.000 0.769 115 G HN 0.271 nan 8.290 nan 0.000 0.547 116 V N 0.387 120.317 119.914 0.027 0.000 2.379 116 V HA -0.127 3.995 4.120 0.003 0.000 0.245 116 V C 2.981 179.148 176.094 0.121 0.000 1.044 116 V CA 1.214 63.550 62.300 0.060 0.000 1.036 116 V CB -0.179 31.437 31.823 -0.345 0.000 0.664 116 V HN 0.240 nan 8.190 nan 0.000 0.453 117 V N 0.108 120.009 119.914 -0.021 0.000 2.255 117 V HA -0.305 3.817 4.120 0.003 0.000 0.247 117 V C 2.432 178.614 176.094 0.148 0.000 1.051 117 V CA 2.302 64.608 62.300 0.011 0.000 1.018 117 V CB -0.659 31.128 31.823 -0.061 0.000 0.641 117 V HN 0.601 nan 8.190 nan 0.000 0.445 118 E N 0.091 120.352 120.200 0.102 0.000 2.051 118 E HA -0.202 4.149 4.350 0.003 0.000 0.192 118 E C 2.333 179.017 176.600 0.139 0.000 0.991 118 E CA 1.335 57.797 56.400 0.104 0.000 0.799 118 E CB -0.401 29.326 29.700 0.046 0.000 0.748 118 E HN 0.596 nan 8.360 nan 0.000 0.449 119 A N 0.658 123.559 122.820 0.136 0.000 1.865 119 A HA -0.219 4.103 4.320 0.003 0.000 0.217 119 A C 1.906 179.505 177.584 0.026 0.000 1.191 119 A CA 1.560 53.644 52.037 0.079 0.000 0.623 119 A CB -0.980 18.070 19.000 0.084 0.000 0.826 119 A HN 0.305 nan 8.150 nan 0.000 0.444 120 Y N -1.283 119.122 120.300 0.175 0.000 2.421 120 Y HA -0.136 4.415 4.550 0.003 0.000 0.292 120 Y C 2.311 178.278 175.900 0.113 0.000 1.136 120 Y CA 1.549 59.767 58.100 0.196 0.000 1.255 120 Y CB -0.571 38.064 38.460 0.292 0.000 0.991 120 Y HN 0.635 nan 8.280 nan 0.000 0.552 121 H N -0.455 118.733 119.070 0.197 0.000 2.428 121 H HA -0.057 4.500 4.556 0.003 0.000 0.296 121 H C 2.372 177.671 175.328 -0.048 0.000 1.062 121 H CA 1.076 57.168 56.048 0.073 0.000 1.350 121 H CB 0.220 30.070 29.762 0.147 0.000 1.403 121 H HN 0.114 nan 8.280 nan 0.000 0.533 122 R N -0.059 120.527 120.500 0.143 0.000 2.073 122 R HA -0.119 4.223 4.340 0.003 0.000 0.234 122 R C 2.313 178.603 176.300 -0.017 0.000 1.134 122 R CA 1.529 57.660 56.100 0.052 0.000 0.952 122 R CB -0.185 30.134 30.300 0.031 0.000 0.850 122 R HN 0.340 nan 8.270 nan 0.000 0.433 123 L N -0.760 120.430 121.223 -0.055 0.000 2.079 123 L HA -0.227 4.115 4.340 0.003 0.000 0.210 123 L C 2.512 179.275 176.870 -0.179 0.000 1.081 123 L CA 1.473 56.268 54.840 -0.074 0.000 0.752 123 L CB -0.597 41.400 42.059 -0.104 0.000 0.896 123 L HN 0.334 nan 8.230 nan 0.000 0.433 124 H N 0.528 119.315 119.070 -0.472 0.000 2.387 124 H HA -0.153 4.405 4.556 0.003 0.000 0.299 124 H C 2.038 177.150 175.328 -0.360 0.000 1.090 124 H CA 1.778 57.398 56.048 -0.714 0.000 1.332 124 H CB 0.113 28.957 29.762 -1.530 0.000 1.386 124 H HN 0.346 nan 8.280 nan 0.000 0.516 125 E N -0.013 119.978 120.200 -0.347 0.000 2.208 125 E HA -0.040 4.312 4.350 0.003 0.000 0.193 125 E C 1.615 178.102 176.600 -0.188 0.000 0.988 125 E CA 0.685 56.927 56.400 -0.263 0.000 0.828 125 E CB 0.150 29.812 29.700 -0.063 0.000 0.763 125 E HN 0.505 nan 8.360 nan 0.000 0.478 126 L N 0.011 121.160 121.223 -0.123 0.000 2.627 126 L HA 0.152 4.494 4.340 0.003 0.000 0.233 126 L C 1.170 177.935 176.870 -0.175 0.000 1.144 126 L CA 0.279 55.095 54.840 -0.041 0.000 0.892 126 L CB -0.149 41.978 42.059 0.114 0.000 1.039 126 L HN 0.262 nan 8.230 nan 0.000 0.442 127 G N -0.120 108.504 108.800 -0.294 0.000 2.143 127 G HA2 -0.313 3.648 3.960 0.003 0.000 0.248 127 G HA3 -0.313 3.648 3.960 0.003 0.000 0.248 127 G C 0.372 174.940 174.900 -0.552 0.000 0.991 127 G CA 0.628 45.512 45.100 -0.361 0.000 0.689 127 G HN 0.561 nan 8.290 nan 0.000 0.522 128 H N -0.400 118.474 119.070 -0.327 0.000 2.729 128 H HA 0.608 5.165 4.556 0.003 0.000 0.263 128 H C 1.575 176.526 175.328 -0.628 0.000 0.961 128 H CA 0.781 56.627 56.048 -0.336 0.000 1.217 128 H CB 0.748 30.407 29.762 -0.172 0.000 1.447 128 H HN 0.686 nan 8.280 nan 0.000 0.496 129 A N 1.540 124.002 122.820 -0.597 0.000 2.304 129 A HA 0.469 4.791 4.320 0.003 0.000 0.323 129 A C -0.859 176.383 177.584 -0.571 0.000 1.195 129 A CA -0.544 51.244 52.037 -0.415 0.000 0.826 129 A CB 0.535 19.436 19.000 -0.165 0.000 1.184 129 A HN 0.333 nan 8.150 nan 0.000 0.496 130 H N 0.865 120.089 119.070 0.256 0.000 2.747 130 H HA 0.687 5.244 4.556 0.003 0.000 0.371 130 H C -0.474 175.157 175.328 0.505 0.000 1.161 130 H CA -0.330 55.920 56.048 0.336 0.000 1.167 130 H CB 2.179 31.958 29.762 0.027 0.000 1.732 130 H HN 0.760 nan 8.280 nan 0.000 0.544 131 S N 1.221 117.241 115.700 0.533 0.000 2.542 131 S HA 0.616 5.088 4.470 0.003 0.000 0.293 131 S C -0.730 173.994 174.600 0.207 0.000 1.089 131 S CA -0.808 57.565 58.200 0.288 0.000 0.961 131 S CB 1.505 64.749 63.200 0.074 0.000 1.062 131 S HN 0.317 nan 8.310 nan 0.000 0.483 132 I N 2.021 122.642 120.570 0.084 0.000 2.362 132 I HA 0.470 4.642 4.170 0.003 0.000 0.289 132 I C -0.455 175.639 176.117 -0.038 0.000 0.994 132 I CA -0.329 60.996 61.300 0.041 0.000 1.158 132 I CB 1.427 39.414 38.000 -0.022 0.000 1.315 132 I HN 0.673 nan 8.210 nan 0.000 0.451 133 E N 4.653 124.823 120.200 -0.050 0.000 2.191 133 E HA 0.641 4.993 4.350 0.003 0.000 0.278 133 E C -1.026 175.326 176.600 -0.413 0.000 0.972 133 E CA -0.586 55.633 56.400 -0.302 0.000 0.804 133 E CB 1.931 31.422 29.700 -0.349 0.000 1.110 133 E HN 0.243 nan 8.360 nan 0.000 0.394 134 V N 3.091 122.636 119.914 -0.616 0.000 2.409 134 V HA 0.457 4.578 4.120 0.003 0.000 0.291 134 V C -1.070 174.681 176.094 -0.571 0.000 1.020 134 V CA -0.870 61.157 62.300 -0.456 0.000 0.848 134 V CB 0.462 31.994 31.823 -0.486 0.000 0.990 134 V HN 0.607 nan 8.190 nan 0.000 0.430 135 W N 3.611 124.903 121.300 -0.014 0.000 2.689 135 W HA 0.796 5.458 4.660 0.003 0.000 0.340 135 W C 0.023 176.644 176.519 0.171 0.000 1.060 135 W CA -0.880 56.496 57.345 0.050 0.000 1.218 135 W CB 1.430 30.934 29.460 0.072 0.000 1.410 135 W HN 0.338 nan 8.180 nan 0.000 0.528 136 R N 2.855 123.600 120.500 0.408 0.000 2.358 136 R HA 0.280 4.622 4.340 0.003 0.000 0.309 136 R C 0.429 176.899 176.300 0.285 0.000 1.026 136 R CA -0.183 56.149 56.100 0.387 0.000 0.909 136 R CB -0.219 30.296 30.300 0.360 0.000 1.153 136 R HN 0.614 nan 8.270 nan 0.000 0.515 137 E N 1.915 122.255 120.200 0.234 0.000 2.967 137 E HA -0.268 4.084 4.350 0.003 0.000 0.371 137 E C -0.329 176.364 176.600 0.156 0.000 1.444 137 E CA 1.698 58.189 56.400 0.151 0.000 1.223 137 E CB -0.970 28.805 29.700 0.123 0.000 1.674 137 E HN 0.656 nan 8.360 nan 0.000 0.528 138 D N 1.701 122.193 120.400 0.154 0.000 2.407 138 D HA 0.139 4.781 4.640 0.003 0.000 0.208 138 D C -0.013 176.488 176.300 0.334 0.000 1.083 138 D CA 0.216 54.299 54.000 0.138 0.000 0.844 138 D CB 0.266 41.109 40.800 0.070 0.000 0.967 138 D HN 0.148 nan 8.370 nan 0.000 0.506 139 E N 0.977 121.383 120.200 0.342 0.000 2.289 139 E HA 0.183 4.535 4.350 0.003 0.000 0.278 139 E C -0.436 176.384 176.600 0.367 0.000 1.032 139 E CA -0.657 55.940 56.400 0.327 0.000 0.854 139 E CB 1.498 31.316 29.700 0.196 0.000 1.046 139 E HN -0.035 nan 8.360 nan 0.000 0.409 140 L N 5.403 126.745 121.223 0.199 0.000 2.313 140 L HA 0.058 4.400 4.340 0.003 0.000 0.282 140 L C 0.266 177.069 176.870 -0.113 0.000 1.092 140 L CA 0.240 54.913 54.840 -0.278 0.000 0.831 140 L CB 1.030 42.844 42.059 -0.409 0.000 1.159 140 L HN 0.441 nan 8.230 nan 0.000 0.442 141 V N 2.185 121.954 119.914 -0.240 0.000 3.346 141 V HA 0.845 4.966 4.120 0.003 0.000 0.309 141 V C 0.498 176.268 176.094 -0.540 0.000 1.457 141 V CA 0.374 62.536 62.300 -0.231 0.000 1.069 141 V CB -0.477 31.248 31.823 -0.163 0.000 0.944 141 V HN 0.983 nan 8.190 nan 0.000 0.449 142 G N -1.711 106.621 108.800 -0.780 0.000 2.356 142 G HA2 0.696 4.658 3.960 0.003 0.000 0.294 142 G HA3 0.696 4.658 3.960 0.003 0.000 0.294 142 G C -0.538 173.818 174.900 -0.907 0.000 1.423 142 G CA 0.347 44.657 45.100 -1.316 0.000 0.806 142 G HN 1.371 nan 8.290 nan 0.000 0.527 143 G N -1.236 107.121 108.800 -0.738 0.000 2.324 143 G HA2 0.713 4.674 3.960 0.003 0.000 0.293 143 G HA3 0.713 4.674 3.960 0.003 0.000 0.293 143 G C -0.900 173.967 174.900 -0.056 0.000 1.297 143 G CA 0.341 45.297 45.100 -0.239 0.000 0.853 143 G HN 2.024 nan 8.290 nan 0.000 0.535 144 M N -1.125 118.478 119.600 0.005 0.000 2.534 144 M HA 0.793 5.275 4.480 0.003 0.000 0.280 144 M C -1.452 174.909 176.300 0.102 0.000 1.217 144 M CA -1.116 54.206 55.300 0.037 0.000 0.893 144 M CB 2.281 34.846 32.600 -0.059 0.000 1.730 144 M HN 1.464 nan 8.290 nan 0.000 0.483 145 Y N -0.633 119.640 120.300 -0.044 0.000 2.609 145 Y HA 1.042 5.595 4.550 0.004 0.000 0.342 145 Y C -0.625 175.327 175.900 0.087 0.000 1.058 145 Y CA -0.348 57.773 58.100 0.035 0.000 1.055 145 Y CB 1.720 40.065 38.460 -0.190 0.000 1.292 145 Y HN 1.141 nan 8.280 nan 0.000 0.476 146 G N 0.066 108.974 108.800 0.180 0.000 2.548 146 G HA2 0.513 4.475 3.960 0.003 0.000 0.301 146 G HA3 0.513 4.475 3.960 0.003 0.000 0.301 146 G C -2.399 172.309 174.900 -0.321 0.000 1.349 146 G CA -0.836 44.009 45.100 -0.425 0.000 0.792 146 G HN 0.740 nan 8.290 nan 0.000 0.481 147 V N 0.859 120.392 119.914 -0.634 0.000 2.384 147 V HA 0.690 4.812 4.120 0.003 0.000 0.287 147 V C 0.769 176.674 176.094 -0.315 0.000 1.020 147 V CA -0.375 61.670 62.300 -0.424 0.000 0.850 147 V CB 0.940 32.338 31.823 -0.709 0.000 0.987 147 V HN 1.270 nan 8.190 nan 0.000 0.436 148 A N 3.853 126.692 122.820 0.033 0.000 2.371 148 A HA 0.659 4.981 4.320 0.003 0.000 0.257 148 A C 0.084 177.811 177.584 0.239 0.000 1.089 148 A CA -0.118 52.106 52.037 0.312 0.000 0.794 148 A CB 0.687 19.874 19.000 0.311 0.000 1.029 148 A HN 0.768 nan 8.150 nan 0.000 0.488 149 Q N 0.537 120.525 119.800 0.314 0.000 3.316 149 Q HA 0.450 4.792 4.340 0.003 0.000 0.295 149 Q C 0.355 176.516 176.000 0.267 0.000 0.805 149 Q CA 1.010 56.963 55.803 0.251 0.000 0.914 149 Q CB 0.298 29.165 28.738 0.214 0.000 1.514 149 Q HN 2.072 nan 8.270 nan 0.000 0.387 150 G N 0.152 109.130 108.800 0.297 0.000 2.588 150 G HA2 -0.367 3.595 3.960 0.003 0.000 0.273 150 G HA3 -0.367 3.595 3.960 0.003 0.000 0.273 150 G C 0.601 175.661 174.900 0.267 0.000 1.211 150 G CA 0.429 45.676 45.100 0.245 0.000 0.958 150 G HN 0.812 nan 8.290 nan 0.000 0.543 151 T N -0.769 113.895 114.554 0.183 0.000 3.163 151 T HA 0.592 4.944 4.350 0.003 0.000 0.252 151 T C 0.445 175.322 174.700 0.295 0.000 1.056 151 T CA 1.092 63.256 62.100 0.107 0.000 0.947 151 T CB 0.331 69.182 68.868 -0.028 0.000 1.016 151 T HN 1.326 nan 8.240 nan 0.000 0.554 152 L N 0.913 122.368 121.223 0.386 0.000 2.334 152 L HA 0.818 5.159 4.340 0.003 0.000 0.276 152 L C -1.508 175.700 176.870 0.563 0.000 1.014 152 L CA -1.520 53.574 54.840 0.423 0.000 0.815 152 L CB 1.680 43.884 42.059 0.242 0.000 1.268 152 L HN 0.208 nan 8.230 nan 0.000 0.428 153 F N 4.694 124.838 119.950 0.324 0.000 2.507 153 F HA 0.502 5.030 4.527 0.002 0.000 0.328 153 F C -0.765 175.092 175.800 0.095 0.000 1.136 153 F CA -0.763 57.358 58.000 0.202 0.000 0.930 153 F CB 1.147 40.182 39.000 0.059 0.000 1.166 153 F HN 0.511 nan 8.300 nan 0.000 0.436 154 C N 4.947 123.948 119.300 -0.499 0.000 2.225 154 C HA 0.591 5.053 4.460 0.003 0.000 0.328 154 C C 0.989 175.547 174.990 -0.721 0.000 1.187 154 C CA -0.796 58.001 59.018 -0.369 0.000 1.665 154 C CB -0.472 27.210 27.740 -0.096 0.000 2.253 154 C HN 1.018 nan 8.230 nan 0.000 0.497 155 G N 3.275 111.808 108.800 -0.445 0.000 2.358 155 G HA2 0.277 4.238 3.960 0.003 0.000 0.273 155 G HA3 0.277 4.238 3.960 0.003 0.000 0.273 155 G C 0.610 175.274 174.900 -0.393 0.000 1.215 155 G CA 0.001 44.878 45.100 -0.372 0.000 0.910 155 G HN 0.770 nan 8.290 nan 0.000 0.467 156 E N 1.129 121.008 120.200 -0.534 0.000 2.035 156 E HA 0.083 4.434 4.350 0.003 0.000 0.191 156 E C 0.918 177.239 176.600 -0.465 0.000 0.966 156 E CA 0.671 56.725 56.400 -0.577 0.000 0.823 156 E CB 0.319 29.391 29.700 -1.047 0.000 0.791 156 E HN 0.425 nan 8.360 nan 0.000 0.459 157 S N -1.080 114.242 115.700 -0.630 0.000 2.643 157 S HA 0.653 5.125 4.470 0.003 0.000 0.270 157 S C -1.426 173.104 174.600 -0.116 0.000 1.166 157 S CA -0.705 57.353 58.200 -0.236 0.000 0.815 157 S CB 1.048 64.226 63.200 -0.037 0.000 1.139 157 S HN 0.225 nan 8.310 nan 0.000 0.472 158 M N 1.485 121.096 119.600 0.019 0.000 2.644 158 M HA 0.835 5.317 4.480 0.003 0.000 0.273 158 M C -1.687 174.706 176.300 0.154 0.000 1.253 158 M CA -0.898 54.450 55.300 0.081 0.000 0.852 158 M CB 1.948 34.547 32.600 -0.000 0.000 1.708 158 M HN 0.704 nan 8.290 nan 0.000 0.471 159 F N -0.946 118.943 119.950 -0.102 0.000 2.662 159 F HA 0.903 5.431 4.527 0.003 0.000 0.312 159 F C -1.460 174.263 175.800 -0.128 0.000 1.113 159 F CA -0.735 57.197 58.000 -0.113 0.000 0.951 159 F CB 1.915 40.845 39.000 -0.117 0.000 1.344 159 F HN 0.803 nan 8.300 nan 0.000 0.462 160 S N 1.212 116.691 115.700 -0.369 0.000 2.652 160 S HA 0.431 4.902 4.470 0.003 0.000 0.273 160 S C -0.283 174.186 174.600 -0.219 0.000 1.172 160 S CA -0.768 57.155 58.200 -0.461 0.000 1.009 160 S CB 1.131 64.152 63.200 -0.299 0.000 1.094 160 S HN 0.764 nan 8.310 nan 0.000 0.471 161 R N 2.806 123.175 120.500 -0.218 0.000 2.312 161 R HA 0.363 4.704 4.340 0.003 0.000 0.205 161 R C 0.122 176.394 176.300 -0.047 0.000 0.904 161 R CA 0.272 56.337 56.100 -0.058 0.000 1.052 161 R CB -0.051 30.260 30.300 0.019 0.000 1.014 161 R HN 0.618 nan 8.270 nan 0.000 0.503 162 M N 0.480 120.031 119.600 -0.083 0.000 2.446 162 M HA 0.211 4.692 4.480 0.003 0.000 0.294 162 M C -0.982 175.327 176.300 0.014 0.000 1.158 162 M CA -0.864 54.448 55.300 0.020 0.000 0.899 162 M CB 2.788 35.467 32.600 0.130 0.000 1.687 162 M HN -0.244 nan 8.290 nan 0.000 0.455 163 E N 2.398 122.618 120.200 0.032 0.000 2.765 163 E HA -0.087 4.265 4.350 0.003 0.000 0.256 163 E C -0.229 176.321 176.600 -0.083 0.000 0.935 163 E CA 1.692 58.063 56.400 -0.049 0.000 0.954 163 E CB -0.242 29.411 29.700 -0.078 0.000 0.908 163 E HN 0.736 nan 8.360 nan 0.000 0.500 164 N N 1.326 119.933 118.700 -0.155 0.000 2.878 164 N HA -0.340 4.401 4.740 0.003 0.000 0.247 164 N C 0.628 176.122 175.510 -0.027 0.000 1.021 164 N CA 0.320 53.272 53.050 -0.164 0.000 0.873 164 N CB -0.906 37.285 38.487 -0.493 0.000 1.128 164 N HN 0.494 nan 8.380 nan 0.000 0.571 165 A N 0.303 123.037 122.820 -0.144 0.000 1.855 165 A HA -0.083 4.238 4.320 0.003 0.000 0.215 165 A C 2.207 179.598 177.584 -0.320 0.000 1.191 165 A CA 2.032 53.823 52.037 -0.410 0.000 0.613 165 A CB -0.607 18.049 19.000 -0.573 0.000 0.829 165 A HN 0.336 nan 8.150 nan 0.000 0.442 166 S N 0.126 115.655 115.700 -0.284 0.000 2.377 166 S HA -0.247 4.225 4.470 0.003 0.000 0.224 166 S C 1.955 176.467 174.600 -0.148 0.000 1.042 166 S CA 1.905 59.972 58.200 -0.221 0.000 1.086 166 S CB -0.429 62.680 63.200 -0.152 0.000 0.995 166 S HN 0.612 nan 8.310 nan 0.000 0.428 167 K N 0.327 120.660 120.400 -0.113 0.000 2.127 167 K HA -0.151 4.171 4.320 0.003 0.000 0.208 167 K C 2.269 178.802 176.600 -0.111 0.000 1.047 167 K CA 1.750 57.983 56.287 -0.090 0.000 0.927 167 K CB -0.613 31.838 32.500 -0.082 0.000 0.716 167 K HN 0.366 nan 8.250 nan 0.000 0.450 168 T N 0.870 115.363 114.554 -0.102 0.000 2.737 168 T HA -0.106 4.246 4.350 0.003 0.000 0.265 168 T C 2.029 176.642 174.700 -0.146 0.000 1.038 168 T CA 1.266 63.290 62.100 -0.126 0.000 1.144 168 T CB -0.244 68.648 68.868 0.041 0.000 0.866 168 T HN 0.362 nan 8.240 nan 0.000 0.434 169 A N 1.513 124.255 122.820 -0.131 0.000 1.865 169 A HA -0.063 4.259 4.320 0.003 0.000 0.217 169 A C 2.249 179.816 177.584 -0.029 0.000 1.191 169 A CA 1.437 53.418 52.037 -0.093 0.000 0.623 169 A CB -0.950 17.964 19.000 -0.143 0.000 0.826 169 A HN 0.378 nan 8.150 nan 0.000 0.444 170 L N -0.423 120.774 121.223 -0.044 0.000 2.017 170 L HA -0.101 4.241 4.340 0.003 0.000 0.208 170 L C 2.362 179.250 176.870 0.031 0.000 1.073 170 L CA 2.050 56.901 54.840 0.018 0.000 0.745 170 L CB -0.686 41.366 42.059 -0.012 0.000 0.894 170 L HN 0.504 nan 8.230 nan 0.000 0.432 171 L N -1.599 119.581 121.223 -0.070 0.000 1.989 171 L HA -0.229 4.113 4.340 0.003 0.000 0.211 171 L C 2.344 179.151 176.870 -0.104 0.000 1.071 171 L CA 1.792 56.556 54.840 -0.127 0.000 0.749 171 L CB -0.321 41.563 42.059 -0.291 0.000 0.890 171 L HN 0.108 nan 8.230 nan 0.000 0.431 172 V N -0.207 119.626 119.914 -0.135 0.000 2.343 172 V HA -0.331 3.790 4.120 0.003 0.000 0.247 172 V C 2.262 178.389 176.094 0.055 0.000 1.051 172 V CA 2.212 64.484 62.300 -0.046 0.000 1.036 172 V CB -0.857 30.945 31.823 -0.035 0.000 0.654 172 V HN 0.558 nan 8.190 nan 0.000 0.451 173 F N 0.565 120.488 119.950 -0.045 0.000 2.069 173 F HA -0.258 4.270 4.527 0.002 0.000 0.298 173 F C 2.484 178.318 175.800 0.056 0.000 1.113 173 F CA 1.835 59.819 58.000 -0.028 0.000 1.214 173 F CB -0.880 38.052 39.000 -0.114 0.000 0.978 173 F HN 0.140 nan 8.300 nan 0.000 0.474 174 C N 0.762 120.039 119.300 -0.037 0.000 2.413 174 C HA -0.198 4.264 4.460 0.003 0.000 0.276 174 C C 2.740 177.713 174.990 -0.028 0.000 1.248 174 C CA 1.528 60.519 59.018 -0.045 0.000 1.742 174 C CB -1.214 26.563 27.740 0.062 0.000 2.017 174 C HN 0.562 nan 8.230 nan 0.000 0.481 175 E N 0.131 120.324 120.200 -0.010 0.000 2.031 175 E HA -0.190 4.161 4.350 0.003 0.000 0.193 175 E C 2.291 178.913 176.600 0.037 0.000 0.994 175 E CA 0.952 57.365 56.400 0.022 0.000 0.800 175 E CB -0.237 29.491 29.700 0.046 0.000 0.752 175 E HN 0.556 nan 8.360 nan 0.000 0.447 176 E N 0.372 120.591 120.200 0.031 0.000 2.058 176 E HA -0.199 4.153 4.350 0.003 0.000 0.194 176 E C 1.912 178.626 176.600 0.190 0.000 0.997 176 E CA 0.848 57.309 56.400 0.101 0.000 0.801 176 E CB -0.363 29.326 29.700 -0.019 0.000 0.746 176 E HN 0.164 nan 8.360 nan 0.000 0.450 177 F N 1.393 121.178 119.950 -0.276 0.000 2.069 177 F HA -0.198 4.330 4.527 0.002 0.000 0.298 177 F C 2.311 177.974 175.800 -0.228 0.000 1.113 177 F CA 1.307 59.060 58.000 -0.411 0.000 1.214 177 F CB -0.439 38.024 39.000 -0.894 0.000 0.978 177 F HN -0.059 nan 8.300 nan 0.000 0.474 178 I N -0.314 120.191 120.570 -0.108 0.000 2.179 178 I HA -0.250 3.922 4.170 0.003 0.000 0.242 178 I C 2.759 178.789 176.117 -0.146 0.000 1.088 178 I CA 1.447 62.663 61.300 -0.141 0.000 1.357 178 I CB -1.487 36.494 38.000 -0.031 0.000 1.051 178 I HN 0.258 nan 8.210 nan 0.000 0.409 179 G N -0.107 108.655 108.800 -0.063 0.000 2.475 179 G HA2 -0.261 3.701 3.960 0.003 0.000 0.220 179 G HA3 -0.261 3.701 3.960 0.003 0.000 0.220 179 G C 1.026 175.777 174.900 -0.248 0.000 1.125 179 G CA 0.973 46.009 45.100 -0.107 0.000 0.755 179 G HN 0.486 nan 8.290 nan 0.000 0.565 180 H N -1.089 117.874 119.070 -0.178 0.000 2.487 180 H HA 0.422 4.979 4.556 0.003 0.000 0.290 180 H C 1.663 176.772 175.328 -0.364 0.000 1.081 180 H CA 0.217 56.133 56.048 -0.221 0.000 1.116 180 H CB 0.545 30.224 29.762 -0.139 0.000 1.560 180 H HN 0.372 nan 8.280 nan 0.000 0.548 181 G N -0.461 108.156 108.800 -0.305 0.000 2.218 181 G HA2 -0.224 3.737 3.960 0.003 0.000 0.216 181 G HA3 -0.224 3.737 3.960 0.003 0.000 0.216 181 G C 0.924 175.522 174.900 -0.503 0.000 0.994 181 G CA -0.296 44.607 45.100 -0.328 0.000 0.637 181 G HN 0.711 nan 8.290 nan 0.000 0.505 182 G N 0.127 108.370 108.800 -0.928 0.000 2.321 182 G HA2 0.402 4.363 3.960 0.003 0.000 0.237 182 G HA3 0.402 4.363 3.960 0.003 0.000 0.237 182 G C 0.786 175.234 174.900 -0.753 0.000 1.282 182 G CA 0.718 44.807 45.100 -1.684 0.000 0.886 182 G HN 0.249 nan 8.290 nan 0.000 0.528 183 K N 1.113 121.318 120.400 -0.325 0.000 2.367 183 K HA 0.332 4.654 4.320 0.003 0.000 0.198 183 K C 0.639 177.348 176.600 0.181 0.000 1.132 183 K CA 0.200 56.491 56.287 0.006 0.000 0.941 183 K CB 0.489 33.008 32.500 0.030 0.000 1.052 183 K HN 0.418 nan 8.250 nan 0.000 0.507 184 L N 0.549 121.932 121.223 0.266 0.000 2.469 184 L HA 0.511 4.853 4.340 0.003 0.000 0.256 184 L C -1.585 175.439 176.870 0.258 0.000 1.006 184 L CA -0.865 54.025 54.840 0.083 0.000 0.832 184 L CB 2.529 44.447 42.059 -0.236 0.000 1.421 184 L HN -0.108 nan 8.230 nan 0.000 0.410 185 I N 1.308 121.918 120.570 0.067 0.000 2.533 185 I HA 0.249 4.421 4.170 0.003 0.000 0.290 185 I C -1.291 174.829 176.117 0.004 0.000 1.056 185 I CA -0.510 60.859 61.300 0.115 0.000 1.057 185 I CB 2.234 40.307 38.000 0.122 0.000 1.240 185 I HN 0.466 nan 8.210 nan 0.000 0.423 186 D N 4.445 124.863 120.400 0.030 0.000 2.198 186 D HA 0.337 4.979 4.640 0.003 0.000 0.245 186 D C -0.038 176.171 176.300 -0.152 0.000 1.079 186 D CA -0.276 53.701 54.000 -0.039 0.000 0.854 186 D CB 1.402 42.235 40.800 0.056 0.000 1.148 186 D HN 0.542 nan 8.370 nan 0.000 0.456 187 C N 2.674 121.850 119.300 -0.207 0.000 3.243 187 C HA 0.211 4.673 4.460 0.003 0.000 0.286 187 C C 1.222 176.018 174.990 -0.323 0.000 1.373 187 C CA -0.249 58.621 59.018 -0.245 0.000 1.749 187 C CB -1.410 26.203 27.740 -0.212 0.000 2.313 187 C HN 0.796 nan 8.230 nan 0.000 0.644 188 Q N 0.174 119.755 119.800 -0.364 0.000 1.907 188 Q HA -0.275 4.066 4.340 0.003 0.000 0.186 188 Q C 0.141 175.986 176.000 -0.259 0.000 2.907 188 Q CA 2.253 57.825 55.803 -0.385 0.000 0.280 188 Q CB -1.309 26.990 28.738 -0.732 0.000 0.444 188 Q HN 0.437 nan 8.270 nan 0.000 0.393 189 V N 0.918 120.661 119.914 -0.286 0.000 2.555 189 V HA 0.417 4.539 4.120 0.003 0.000 0.302 189 V C -0.404 175.576 176.094 -0.191 0.000 1.038 189 V CA -0.764 61.400 62.300 -0.227 0.000 0.887 189 V CB 1.783 33.435 31.823 -0.285 0.000 0.991 189 V HN 0.396 nan 8.190 nan 0.000 0.434 190 L N 6.203 127.341 121.223 -0.143 0.000 2.407 190 L HA 0.340 4.682 4.340 0.003 0.000 0.282 190 L C 0.073 176.880 176.870 -0.105 0.000 1.110 190 L CA 0.572 55.342 54.840 -0.116 0.000 0.863 190 L CB -0.082 41.928 42.059 -0.081 0.000 1.207 190 L HN 1.039 nan 8.230 nan 0.000 0.454 191 N N 2.359 121.002 118.700 -0.095 0.000 3.178 191 N HA 0.284 5.026 4.740 0.003 0.000 0.352 191 N C 0.264 175.753 175.510 -0.035 0.000 1.423 191 N CA -0.496 52.518 53.050 -0.060 0.000 0.698 191 N CB 0.362 38.828 38.487 -0.034 0.000 1.400 191 N HN 0.317 nan 8.380 nan 0.000 0.586 192 D N -2.193 118.208 120.400 0.002 0.000 2.137 192 D HA -0.099 4.543 4.640 0.003 0.000 0.202 192 D C 1.543 177.861 176.300 0.029 0.000 0.970 192 D CA 1.196 55.197 54.000 0.003 0.000 0.837 192 D CB -0.264 40.536 40.800 0.001 0.000 0.981 192 D HN 0.676 nan 8.370 nan 0.000 0.475 193 H N 0.149 119.174 119.070 -0.075 0.000 2.482 193 H HA 0.031 4.589 4.556 0.004 0.000 0.286 193 H C 1.646 176.931 175.328 -0.071 0.000 1.017 193 H CA 1.819 57.825 56.048 -0.071 0.000 1.322 193 H CB -0.636 29.084 29.762 -0.070 0.000 1.426 193 H HN 0.158 nan 8.280 nan 0.000 0.546 194 T N -1.150 113.089 114.554 -0.526 0.000 2.812 194 T HA 0.113 4.465 4.350 0.003 0.000 0.264 194 T C 2.372 176.930 174.700 -0.236 0.000 1.042 194 T CA 1.198 63.003 62.100 -0.491 0.000 1.140 194 T CB -0.730 67.936 68.868 -0.338 0.000 0.870 194 T HN 0.397 nan 8.240 nan 0.000 0.445 195 A N 2.391 125.120 122.820 -0.153 0.000 1.933 195 A HA -0.030 4.291 4.320 0.003 0.000 0.218 195 A C 2.735 180.258 177.584 -0.101 0.000 1.175 195 A CA 2.175 54.152 52.037 -0.099 0.000 0.628 195 A CB -1.134 17.822 19.000 -0.074 0.000 0.814 195 A HN 0.746 nan 8.150 nan 0.000 0.444 196 S N 0.053 115.689 115.700 -0.107 0.000 2.399 196 S HA -0.059 4.412 4.470 0.003 0.000 0.231 196 S C 1.676 176.218 174.600 -0.096 0.000 1.022 196 S CA 1.422 59.555 58.200 -0.113 0.000 0.983 196 S CB -0.629 62.530 63.200 -0.069 0.000 0.803 196 S HN 0.451 nan 8.310 nan 0.000 0.480 197 L N 0.769 121.942 121.223 -0.083 0.000 2.492 197 L HA 0.289 4.630 4.340 0.003 0.000 0.223 197 L C 1.981 178.864 176.870 0.021 0.000 1.132 197 L CA 0.549 55.373 54.840 -0.026 0.000 0.850 197 L CB -0.487 41.518 42.059 -0.090 0.000 0.966 197 L HN 0.657 nan 8.230 nan 0.000 0.454 198 G N -0.607 108.188 108.800 -0.009 0.000 2.192 198 G HA2 -0.172 3.789 3.960 0.003 0.000 0.193 198 G HA3 -0.172 3.789 3.960 0.003 0.000 0.193 198 G C 0.371 175.289 174.900 0.029 0.000 0.999 198 G CA -0.230 44.892 45.100 0.036 0.000 0.659 198 G HN 0.404 nan 8.290 nan 0.000 0.503 199 A N -0.048 122.755 122.820 -0.028 0.000 2.511 199 A HA 0.553 4.875 4.320 0.003 0.000 0.242 199 A C 1.071 178.651 177.584 -0.007 0.000 1.069 199 A CA 0.899 52.911 52.037 -0.042 0.000 0.763 199 A CB -0.226 18.708 19.000 -0.111 0.000 1.001 199 A HN 2.046 nan 8.150 nan 0.000 0.498 200 C N 1.220 120.536 119.300 0.027 0.000 2.802 200 C HA 0.805 5.267 4.460 0.003 0.000 0.307 200 C C -0.402 174.621 174.990 0.055 0.000 1.222 200 C CA -0.937 58.119 59.018 0.063 0.000 1.580 200 C CB 0.769 28.595 27.740 0.145 0.000 2.119 200 C HN 0.884 nan 8.230 nan 0.000 0.479 201 E N 1.355 121.588 120.200 0.055 0.000 2.301 201 E HA 0.675 5.027 4.350 0.003 0.000 0.275 201 E C -0.436 176.229 176.600 0.108 0.000 1.030 201 E CA -0.228 56.203 56.400 0.052 0.000 0.852 201 E CB 1.456 31.172 29.700 0.027 0.000 1.060 201 E HN 0.759 nan 8.360 nan 0.000 0.401 202 I N -1.131 119.513 120.570 0.123 0.000 2.722 202 I HA 0.487 4.659 4.170 0.003 0.000 0.295 202 I C -2.862 173.343 176.117 0.146 0.000 1.161 202 I CA -3.166 58.240 61.300 0.177 0.000 1.032 202 I CB 2.175 40.355 38.000 0.301 0.000 1.244 202 I HN 0.169 nan 8.210 nan 0.000 0.421 203 P HA 0.019 nan 4.420 nan 0.000 0.264 203 P C 0.434 177.811 177.300 0.128 0.000 1.179 203 P CA -0.004 63.154 63.100 0.096 0.000 0.763 203 P CB 0.565 32.308 31.700 0.071 0.000 0.806 204 R N 4.008 124.574 120.500 0.111 0.000 2.103 204 R HA -0.235 4.106 4.340 0.003 0.000 0.242 204 R C 2.057 178.447 176.300 0.151 0.000 1.142 204 R CA 1.777 57.967 56.100 0.150 0.000 0.960 204 R CB -0.263 30.097 30.300 0.100 0.000 0.858 204 R HN 0.340 nan 8.270 nan 0.000 0.439 205 R N 0.294 120.844 120.500 0.083 0.000 2.103 205 R HA -0.168 4.174 4.340 0.003 0.000 0.242 205 R C 1.652 177.955 176.300 0.006 0.000 1.142 205 R CA 2.311 58.435 56.100 0.040 0.000 0.960 205 R CB -0.171 30.140 30.300 0.020 0.000 0.858 205 R HN 0.383 nan 8.270 nan 0.000 0.439 206 D N -1.107 119.298 120.400 0.009 0.000 2.162 206 D HA -0.168 4.474 4.640 0.003 0.000 0.203 206 D C 1.588 177.845 176.300 -0.071 0.000 0.967 206 D CA 0.953 54.882 54.000 -0.118 0.000 0.840 206 D CB -0.188 40.577 40.800 -0.058 0.000 0.972 206 D HN 0.284 nan 8.370 nan 0.000 0.482 207 Y N 2.144 122.490 120.300 0.077 0.000 2.145 207 Y HA -0.163 4.388 4.550 0.002 0.000 0.286 207 Y C 2.254 178.238 175.900 0.139 0.000 1.145 207 Y CA 1.296 59.505 58.100 0.181 0.000 1.148 207 Y CB -0.498 38.042 38.460 0.132 0.000 0.981 207 Y HN -0.141 nan 8.280 nan 0.000 0.507 208 L N 0.149 121.372 121.223 -0.001 0.000 2.083 208 L HA -0.247 4.095 4.340 0.003 0.000 0.209 208 L C 2.298 179.105 176.870 -0.105 0.000 1.083 208 L CA 1.605 56.403 54.840 -0.069 0.000 0.752 208 L CB -0.793 41.295 42.059 0.048 0.000 0.899 208 L HN 0.275 nan 8.230 nan 0.000 0.433 209 N N -0.091 118.548 118.700 -0.102 0.000 2.043 209 N HA -0.226 4.515 4.740 0.003 0.000 0.193 209 N C 1.874 177.337 175.510 -0.079 0.000 1.037 209 N CA 1.678 54.656 53.050 -0.121 0.000 0.851 209 N CB -0.355 38.003 38.487 -0.215 0.000 1.027 209 N HN 0.297 nan 8.380 nan 0.000 0.422 210 Y N 0.297 120.556 120.300 -0.067 0.000 2.165 210 Y HA -0.170 4.381 4.550 0.001 0.000 0.286 210 Y C 2.357 178.181 175.900 -0.127 0.000 1.155 210 Y CA 0.387 58.450 58.100 -0.061 0.000 1.164 210 Y CB -0.132 38.297 38.460 -0.052 0.000 0.978 210 Y HN 0.173 nan 8.280 nan 0.000 0.513 211 L N 0.915 122.066 121.223 -0.120 0.000 1.994 211 L HA -0.261 4.081 4.340 0.003 0.000 0.208 211 L C 1.520 178.381 176.870 -0.015 0.000 1.071 211 L CA 1.986 56.739 54.840 -0.144 0.000 0.745 211 L CB -0.993 40.879 42.059 -0.311 0.000 0.892 211 L HN 0.329 nan 8.230 nan 0.000 0.431 212 N N 0.043 118.735 118.700 -0.013 0.000 2.430 212 N HA -0.218 4.524 4.740 0.003 0.000 0.186 212 N C 1.753 177.288 175.510 0.042 0.000 1.032 212 N CA 0.919 53.981 53.050 0.021 0.000 0.893 212 N CB -0.030 38.464 38.487 0.012 0.000 0.957 212 N HN 0.480 nan 8.380 nan 0.000 0.442 213 Q N 0.341 120.174 119.800 0.055 0.000 2.178 213 Q HA 0.243 4.585 4.340 0.003 0.000 0.195 213 Q C 1.978 178.026 176.000 0.081 0.000 0.960 213 Q CA 0.800 56.647 55.803 0.074 0.000 0.843 213 Q CB -0.015 28.785 28.738 0.104 0.000 0.927 213 Q HN 0.235 nan 8.270 nan 0.000 0.487 214 M N 0.345 120.000 119.600 0.091 0.000 2.296 214 M HA -0.103 4.378 4.480 0.003 0.000 0.265 214 M C 1.772 178.136 176.300 0.107 0.000 1.064 214 M CA 1.307 56.664 55.300 0.096 0.000 1.109 214 M CB -0.113 32.549 32.600 0.103 0.000 1.396 214 M HN 0.148 nan 8.290 nan 0.000 0.430 215 R N 0.694 121.256 120.500 0.104 0.000 2.193 215 R HA -0.084 4.258 4.340 0.003 0.000 0.229 215 R C 1.447 177.817 176.300 0.116 0.000 1.110 215 R CA 1.139 57.313 56.100 0.123 0.000 0.988 215 R CB -0.762 29.605 30.300 0.112 0.000 0.871 215 R HN 0.371 nan 8.270 nan 0.000 0.458 216 L N 0.933 122.212 121.223 0.093 0.000 2.558 216 L HA 0.223 4.565 4.340 0.003 0.000 0.225 216 L C 1.412 178.328 176.870 0.077 0.000 1.128 216 L CA -0.018 54.872 54.840 0.082 0.000 0.868 216 L CB -0.154 41.944 42.059 0.066 0.000 1.006 216 L HN 0.241 nan 8.230 nan 0.000 0.454 217 G N 1.033 109.880 108.800 0.078 0.000 2.588 217 G HA2 0.483 4.445 3.960 0.003 0.000 0.278 217 G HA3 0.483 4.445 3.960 0.003 0.000 0.278 217 G C -0.217 174.724 174.900 0.069 0.000 1.307 217 G CA -0.374 44.761 45.100 0.058 0.000 1.016 217 G HN 0.354 nan 8.290 nan 0.000 0.503 218 R N -2.052 118.469 120.500 0.034 0.000 2.733 218 R HA 0.685 5.027 4.340 0.003 0.000 0.272 218 R C -1.622 174.654 176.300 -0.040 0.000 1.029 218 R CA -0.985 55.139 56.100 0.040 0.000 0.888 218 R CB 0.960 31.295 30.300 0.058 0.000 1.251 218 R HN 0.399 nan 8.270 nan 0.000 0.464 219 L N -0.154 121.036 121.223 -0.054 0.000 2.309 219 L HA 0.619 4.961 4.340 0.003 0.000 0.261 219 L C -2.319 174.528 176.870 -0.038 0.000 1.021 219 L CA -2.773 51.964 54.840 -0.172 0.000 0.823 219 L CB 2.124 43.872 42.059 -0.519 0.000 1.366 219 L HN 0.487 nan 8.230 nan 0.000 0.423 220 P HA -0.017 nan 4.420 nan 0.000 0.264 220 P C 0.028 177.378 177.300 0.082 0.000 1.173 220 P CA 0.123 63.268 63.100 0.076 0.000 0.761 220 P CB 0.360 32.151 31.700 0.153 0.000 0.794 221 N N 2.319 121.068 118.700 0.082 0.000 2.132 221 N HA -0.182 4.559 4.740 0.003 0.000 0.191 221 N C 0.873 176.446 175.510 0.105 0.000 1.015 221 N CA 1.406 54.515 53.050 0.097 0.000 0.864 221 N CB -0.511 38.023 38.487 0.079 0.000 1.006 221 N HN 0.478 nan 8.380 nan 0.000 0.430 222 N N 0.035 118.779 118.700 0.073 0.000 2.398 222 N HA -0.023 4.719 4.740 0.003 0.000 0.188 222 N C 1.275 176.773 175.510 -0.020 0.000 1.122 222 N CA -0.141 52.936 53.050 0.045 0.000 0.866 222 N CB -0.320 38.181 38.487 0.022 0.000 0.970 222 N HN 0.216 nan 8.380 nan 0.000 0.462 223 F N 0.231 120.058 119.950 -0.205 0.000 2.120 223 F HA -0.174 4.355 4.527 0.003 0.000 0.300 223 F C 1.148 176.699 175.800 -0.415 0.000 1.095 223 F CA 1.568 59.295 58.000 -0.454 0.000 1.249 223 F CB -0.087 38.490 39.000 -0.704 0.000 0.995 223 F HN 0.034 nan 8.300 nan 0.000 0.480 224 W N -0.362 120.971 121.300 0.055 0.000 3.316 224 W HA 0.317 4.978 4.660 0.002 0.000 0.327 224 W C -0.066 176.481 176.519 0.046 0.000 1.232 224 W CA -0.428 56.897 57.345 -0.032 0.000 1.805 224 W CB -0.238 29.166 29.460 -0.093 0.000 1.090 224 W HN -0.430 nan 8.180 nan 0.000 0.654 225 V N 3.175 123.211 119.914 0.202 0.000 2.572 225 V HA 0.045 4.167 4.120 0.003 0.000 0.291 225 V C -1.677 174.530 176.094 0.188 0.000 1.039 225 V CA -1.704 60.700 62.300 0.174 0.000 1.055 225 V CB 0.196 32.084 31.823 0.107 0.000 0.969 225 V HN -0.282 nan 8.190 nan 0.000 0.482 226 P HA 0.109 nan 4.420 nan 0.000 0.261 226 P C -0.248 177.272 177.300 0.367 0.000 1.173 226 P CA 0.515 63.822 63.100 0.344 0.000 0.760 226 P CB 0.271 32.123 31.700 0.253 0.000 0.783 227 R N 1.565 122.335 120.500 0.449 0.000 2.789 227 R HA 0.540 4.882 4.340 0.003 0.000 0.279 227 R C -1.649 174.657 176.300 0.011 0.000 1.010 227 R CA -0.986 55.295 56.100 0.303 0.000 0.855 227 R CB -0.005 30.362 30.300 0.112 0.000 1.312 227 R HN 0.410 nan 8.270 nan 0.000 0.479 228 C N 1.561 120.846 119.300 -0.026 0.000 2.369 228 C HA 0.537 4.999 4.460 0.003 0.000 0.358 228 C C 1.239 176.212 174.990 -0.028 0.000 1.274 228 C CA -0.625 58.334 59.018 -0.099 0.000 1.935 228 C CB -0.396 27.306 27.740 -0.063 0.000 2.431 228 C HN 0.739 nan 8.230 nan 0.000 0.545 229 L N 3.525 124.758 121.223 0.016 0.000 2.362 229 L HA 0.388 4.729 4.340 0.003 0.000 0.204 229 L C 0.059 177.038 176.870 0.181 0.000 1.060 229 L CA 0.424 55.304 54.840 0.067 0.000 0.827 229 L CB -0.096 42.008 42.059 0.074 0.000 1.027 229 L HN 0.642 nan 8.230 nan 0.000 0.474 230 F N 0.163 120.139 119.950 0.043 0.000 2.557 230 F HA 0.567 5.096 4.527 0.004 0.000 0.316 230 F C -0.651 175.185 175.800 0.061 0.000 1.141 230 F CA -0.542 57.501 58.000 0.072 0.000 0.922 230 F CB 1.865 40.950 39.000 0.142 0.000 1.194 230 F HN -0.306 nan 8.300 nan 0.000 0.443 231 S N 6.919 122.254 115.700 -0.609 0.000 2.652 231 S HA 0.626 5.098 4.470 0.003 0.000 0.273 231 S C -2.658 171.601 174.600 -0.567 0.000 1.172 231 S CA -0.834 57.091 58.200 -0.459 0.000 1.009 231 S CB 0.725 63.813 63.200 -0.186 0.000 1.094 231 S HN 0.605 nan 8.310 nan 0.000 0.471 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.870 63.100 -0.383 0.000 0.800 232 P CB 0.000 31.543 31.700 -0.262 0.000 0.726