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 3mbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLKIGITCY PSVGGSGVVG TELGKQLAER GHEIHFITSG LPFXXXXVYP DATA SEQUENCE NIYFHEVTVN QYSVFQYPPY DLALASKMAE VAQRENLDIL HVHYAIPHAI DATA SEQUENCE CAYLAKQMIG ERIKIVTTLH GTDITVLGSD PSLNNLIRFG IEQSDVVTAV DATA SEQUENCE SHSLINETHE LVKPNKDIQT VYNFIDERVY FKRDMTQLKK EYGISESEKI DATA SEQUENCE LIHISNFRKV KRVQDVVQAF AKIVTEVDAK LLLVGDGPEF CTILQLVKNL DATA SEQUENCE HIEDRVLFLG KQDNVAELLA MSDLMLLLSE KESFGLVLLE AMACGVPCIG DATA SEQUENCE TRVGGIPEVI QHGDTGYLCE VGDTTGVADQ AIQLLKDEEL HRNMGERARE DATA SEQUENCE SVYEQFRSEK IVSQYETIYY DVLRDD 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 0.000 176.419 176.300 0.198 0.000 1.140 1 M CA 0.000 55.384 55.300 0.140 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 K N 0.689 121.149 120.400 0.100 0.000 2.646 2 K HA 0.999 5.319 4.320 0.000 0.000 0.270 2 K C -0.747 175.924 176.600 0.120 0.000 1.026 2 K CA -0.605 55.720 56.287 0.063 0.000 1.043 2 K CB 1.853 34.319 32.500 -0.057 0.000 1.383 2 K HN 0.794 nan 8.250 nan 0.000 0.513 3 L N 0.514 121.859 121.223 0.204 0.000 2.505 3 L HA 0.285 4.625 4.340 0.000 0.000 0.259 3 L C -1.681 175.225 176.870 0.060 0.000 0.952 3 L CA -0.769 54.137 54.840 0.109 0.000 0.840 3 L CB 2.212 44.268 42.059 -0.005 0.000 1.358 3 L HN 0.365 nan 8.230 nan 0.000 0.409 4 K N 4.424 124.804 120.400 -0.034 0.000 2.293 4 K HA 0.675 4.995 4.320 0.000 0.000 0.267 4 K C -1.154 175.374 176.600 -0.120 0.000 1.010 4 K CA 0.028 56.306 56.287 -0.015 0.000 0.875 4 K CB 1.456 33.970 32.500 0.023 0.000 1.106 4 K HN 0.320 nan 8.250 nan 0.000 0.450 5 I N 0.834 121.320 120.570 -0.139 0.000 2.693 5 I HA 0.529 4.699 4.170 0.000 0.000 0.303 5 I C 0.284 176.297 176.117 -0.172 0.000 1.025 5 I CA -1.036 60.097 61.300 -0.278 0.000 1.086 5 I CB 2.369 40.098 38.000 -0.452 0.000 1.268 5 I HN 0.640 nan 8.210 nan 0.000 0.440 6 G N 5.641 114.320 108.800 -0.201 0.000 2.605 6 G HA2 0.713 4.673 3.960 0.000 0.000 0.304 6 G HA3 0.713 4.673 3.960 0.000 0.000 0.304 6 G C -0.900 173.900 174.900 -0.168 0.000 1.333 6 G CA -0.267 44.740 45.100 -0.155 0.000 0.973 6 G HN 0.399 nan 8.290 nan 0.000 0.507 7 I N 1.667 122.086 120.570 -0.252 0.000 2.412 7 I HA 0.469 4.639 4.170 0.000 0.000 0.296 7 I C 0.032 176.071 176.117 -0.129 0.000 0.987 7 I CA -0.400 60.769 61.300 -0.219 0.000 1.180 7 I CB 2.456 40.250 38.000 -0.344 0.000 1.340 7 I HN 0.239 nan 8.210 nan 0.000 0.455 8 T N 4.845 119.351 114.554 -0.080 0.000 2.893 8 T HA 0.666 5.016 4.350 0.000 0.000 0.293 8 T C -0.828 173.781 174.700 -0.153 0.000 1.027 8 T CA -0.456 61.575 62.100 -0.115 0.000 0.988 8 T CB 1.385 70.086 68.868 -0.278 0.000 1.043 8 T HN 0.838 nan 8.240 nan 0.000 0.461 9 C N 1.026 120.260 119.300 -0.111 0.000 3.295 9 C HA 0.704 5.164 4.460 0.000 0.000 0.341 9 C C -1.270 173.744 174.990 0.041 0.000 1.418 9 C CA -1.470 57.521 59.018 -0.044 0.000 1.240 9 C CB -0.045 27.706 27.740 0.018 0.000 1.562 9 C HN 0.750 nan 8.230 nan 0.000 0.457 10 Y N 1.767 122.171 120.300 0.173 0.000 2.379 10 Y HA 0.335 4.885 4.550 0.000 0.000 0.337 10 Y C -1.072 174.859 175.900 0.052 0.000 1.238 10 Y CA -0.710 57.457 58.100 0.111 0.000 1.405 10 Y CB 0.087 38.561 38.460 0.023 0.000 1.310 10 Y HN 0.535 nan 8.280 nan 0.000 0.569 11 P HA -0.193 nan 4.420 nan 0.000 0.214 11 P C 0.203 177.613 177.300 0.182 0.000 1.172 11 P CA 2.074 65.259 63.100 0.142 0.000 0.925 11 P CB 0.291 32.052 31.700 0.101 0.000 0.793 12 S N -4.676 111.125 115.700 0.169 0.000 3.127 12 S HA 0.297 4.767 4.470 0.000 0.000 0.314 12 S C -0.896 173.741 174.600 0.061 0.000 1.238 12 S CA -0.013 58.315 58.200 0.213 0.000 1.074 12 S CB 0.164 63.459 63.200 0.158 0.000 1.417 12 S HN -0.179 nan 8.310 nan 0.000 0.597 13 V N 0.371 120.284 119.914 -0.002 0.000 4.654 13 V HA -0.027 4.093 4.120 0.000 0.000 0.261 13 V C 0.421 176.482 176.094 -0.055 0.000 0.471 13 V CA 1.401 63.677 62.300 -0.040 0.000 0.802 13 V CB -2.189 29.615 31.823 -0.032 0.000 0.768 13 V HN 1.363 nan 8.190 nan 0.000 1.286 14 G N -2.486 106.293 108.800 -0.035 0.000 2.523 14 G HA2 0.611 4.571 3.960 0.000 0.000 0.291 14 G HA3 0.611 4.571 3.960 0.000 0.000 0.291 14 G C 0.447 175.336 174.900 -0.018 0.000 1.450 14 G CA -0.061 45.009 45.100 -0.048 0.000 0.790 14 G HN 0.740 nan 8.290 nan 0.000 0.496 15 G N 0.531 109.326 108.800 -0.008 0.000 2.545 15 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 15 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 15 G C 2.372 177.166 174.900 -0.176 0.000 1.218 15 G CA 3.007 48.098 45.100 -0.015 0.000 0.787 15 G HN 1.806 nan 8.290 nan 0.000 0.571 16 S N 1.057 116.542 115.700 -0.357 0.000 2.381 16 S HA -0.140 4.330 4.470 0.000 0.000 0.230 16 S C 2.441 176.890 174.600 -0.253 0.000 1.052 16 S CA 2.084 59.937 58.200 -0.578 0.000 1.068 16 S CB -1.355 61.779 63.200 -0.109 0.000 0.918 16 S HN 0.722 nan 8.310 nan 0.000 0.448 17 G N 1.861 110.630 108.800 -0.053 0.000 2.628 17 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 17 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 17 G C 1.701 176.570 174.900 -0.052 0.000 1.240 17 G CA 2.200 47.316 45.100 0.027 0.000 0.792 17 G HN 1.224 nan 8.290 nan 0.000 0.593 18 V N -0.786 119.152 119.914 0.040 0.000 2.626 18 V HA -0.059 4.061 4.120 0.000 0.000 0.252 18 V C 2.664 178.662 176.094 -0.161 0.000 1.067 18 V CA 1.965 64.279 62.300 0.023 0.000 1.081 18 V CB -0.410 31.558 31.823 0.242 0.000 0.686 18 V HN 0.154 nan 8.190 nan 0.000 0.468 19 V N 1.716 121.507 119.914 -0.205 0.000 2.453 19 V HA 0.012 4.132 4.120 0.000 0.000 0.247 19 V C 2.864 178.792 176.094 -0.277 0.000 1.048 19 V CA 2.009 64.155 62.300 -0.257 0.000 1.049 19 V CB -1.313 30.474 31.823 -0.060 0.000 0.672 19 V HN 0.648 nan 8.190 nan 0.000 0.457 20 G N 0.229 108.728 108.800 -0.502 0.000 2.524 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 20 G C 1.674 176.574 174.900 0.001 0.000 1.239 20 G CA 1.546 46.370 45.100 -0.459 0.000 0.798 20 G HN 0.437 nan 8.290 nan 0.000 0.557 21 T N 0.796 115.334 114.554 -0.026 0.000 2.714 21 T HA -0.197 4.153 4.350 0.000 0.000 0.268 21 T C 2.125 176.829 174.700 0.008 0.000 1.036 21 T CA 1.903 63.965 62.100 -0.064 0.000 1.148 21 T CB -0.156 68.422 68.868 -0.483 0.000 0.856 21 T HN 0.392 nan 8.240 nan 0.000 0.462 22 E N 0.805 121.003 120.200 -0.004 0.000 2.033 22 E HA 0.022 4.372 4.350 0.000 0.000 0.189 22 E C 1.952 178.746 176.600 0.323 0.000 0.979 22 E CA 0.447 56.908 56.400 0.102 0.000 0.802 22 E CB -0.651 29.018 29.700 -0.050 0.000 0.763 22 E HN 0.315 nan 8.360 nan 0.000 0.449 23 L N 0.282 121.791 121.223 0.476 0.000 2.187 23 L HA -0.015 4.325 4.340 0.000 0.000 0.213 23 L C 1.938 178.943 176.870 0.224 0.000 1.100 23 L CA 2.198 57.282 54.840 0.406 0.000 0.765 23 L CB -0.898 41.359 42.059 0.331 0.000 0.904 23 L HN 0.256 nan 8.230 nan 0.000 0.437 24 G N -0.770 108.167 108.800 0.229 0.000 2.414 24 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 24 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 24 G C 1.629 176.611 174.900 0.137 0.000 1.188 24 G CA 0.782 45.991 45.100 0.181 0.000 0.783 24 G HN 0.419 nan 8.290 nan 0.000 0.537 25 K N 0.145 120.607 120.400 0.103 0.000 1.985 25 K HA -0.098 4.222 4.320 0.000 0.000 0.210 25 K C 2.736 179.354 176.600 0.031 0.000 1.047 25 K CA 1.349 57.596 56.287 -0.066 0.000 0.932 25 K CB -0.311 32.069 32.500 -0.200 0.000 0.716 25 K HN 0.175 nan 8.250 nan 0.000 0.439 26 Q N 0.899 120.768 119.800 0.116 0.000 2.118 26 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 26 Q C 2.343 178.417 176.000 0.123 0.000 0.998 26 Q CA 1.662 57.546 55.803 0.135 0.000 0.872 26 Q CB -0.521 28.319 28.738 0.169 0.000 0.925 26 Q HN 0.386 nan 8.270 nan 0.000 0.414 27 L N -0.028 121.273 121.223 0.130 0.000 2.056 27 L HA -0.148 4.192 4.340 0.000 0.000 0.207 27 L C 2.588 179.562 176.870 0.173 0.000 1.078 27 L CA 0.952 55.897 54.840 0.174 0.000 0.749 27 L CB -0.663 41.466 42.059 0.116 0.000 0.901 27 L HN 0.165 nan 8.230 nan 0.000 0.433 28 A N -0.282 122.584 122.820 0.076 0.000 1.908 28 A HA -0.289 4.032 4.320 0.000 0.000 0.218 28 A C 2.221 179.825 177.584 0.033 0.000 1.181 28 A CA 1.962 54.012 52.037 0.021 0.000 0.627 28 A CB -0.598 18.375 19.000 -0.044 0.000 0.818 28 A HN 0.481 nan 8.150 nan 0.000 0.445 29 E N -0.581 119.652 120.200 0.055 0.000 2.401 29 E HA -0.122 4.228 4.350 0.000 0.000 0.199 29 E C 1.552 178.186 176.600 0.058 0.000 1.023 29 E CA 0.478 56.916 56.400 0.065 0.000 0.859 29 E CB -0.014 29.737 29.700 0.086 0.000 0.780 29 E HN 0.583 nan 8.360 nan 0.000 0.523 30 R N -1.515 119.027 120.500 0.070 0.000 2.397 30 R HA 0.142 4.482 4.340 0.000 0.000 0.241 30 R C 0.894 177.148 176.300 -0.077 0.000 0.914 30 R CA 0.526 56.652 56.100 0.045 0.000 1.071 30 R CB 1.156 31.539 30.300 0.138 0.000 1.116 30 R HN 0.212 nan 8.270 nan 0.000 0.524 31 G N 0.730 109.483 108.800 -0.078 0.000 2.179 31 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 31 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 31 G C -0.100 174.686 174.900 -0.191 0.000 0.990 31 G CA -0.500 44.515 45.100 -0.142 0.000 0.646 31 G HN 0.317 nan 8.290 nan 0.000 0.517 32 H N 0.583 119.651 119.070 -0.004 0.000 2.505 32 H HA 0.433 4.989 4.556 0.000 0.000 0.351 32 H C 0.122 175.405 175.328 -0.076 0.000 1.151 32 H CA 0.014 56.044 56.048 -0.030 0.000 1.339 32 H CB 1.420 31.166 29.762 -0.028 0.000 1.483 32 H HN 0.413 nan 8.280 nan 0.000 0.558 33 E N 3.023 123.253 120.200 0.050 0.000 2.044 33 E HA 0.145 4.495 4.350 0.000 0.000 0.282 33 E C -0.631 175.913 176.600 -0.093 0.000 1.031 33 E CA -0.517 55.853 56.400 -0.049 0.000 0.824 33 E CB 0.133 29.862 29.700 0.049 0.000 1.076 33 E HN 0.335 nan 8.360 nan 0.000 0.395 34 I N 6.187 126.609 120.570 -0.247 0.000 2.347 34 I HA 0.146 4.316 4.170 0.000 0.000 0.283 34 I C -0.190 175.721 176.117 -0.343 0.000 1.058 34 I CA -0.481 60.656 61.300 -0.273 0.000 1.202 34 I CB 0.351 38.198 38.000 -0.254 0.000 1.386 34 I HN 0.531 nan 8.210 nan 0.000 0.475 35 H N 6.043 125.014 119.070 -0.165 0.000 2.723 35 H HA 0.254 4.810 4.556 0.000 0.000 0.294 35 H C -0.637 174.655 175.328 -0.060 0.000 1.079 35 H CA -0.191 55.871 56.048 0.023 0.000 1.411 35 H CB 0.815 30.614 29.762 0.061 0.000 1.439 35 H HN 0.251 nan 8.280 nan 0.000 0.474 36 F N 3.418 123.529 119.950 0.269 0.000 2.424 36 F HA 0.209 4.736 4.527 0.000 0.000 0.356 36 F C 0.654 176.636 175.800 0.303 0.000 1.110 36 F CA -0.371 57.775 58.000 0.242 0.000 1.161 36 F CB 0.545 39.708 39.000 0.271 0.000 1.115 36 F HN 0.367 nan 8.300 nan 0.000 0.507 37 I N 3.844 124.602 120.570 0.314 0.000 2.502 37 I HA 0.299 4.469 4.170 0.000 0.000 0.276 37 I C -0.333 175.888 176.117 0.173 0.000 1.057 37 I CA -0.172 61.260 61.300 0.219 0.000 1.163 37 I CB 0.625 38.656 38.000 0.053 0.000 1.288 37 I HN 0.587 nan 8.210 nan 0.000 0.479 38 T N -0.696 113.993 114.554 0.224 0.000 2.838 38 T HA 0.249 4.599 4.350 0.000 0.000 0.292 38 T C 0.882 175.735 174.700 0.254 0.000 1.113 38 T CA -0.454 61.771 62.100 0.208 0.000 1.008 38 T CB 1.707 70.687 68.868 0.187 0.000 1.259 38 T HN 0.165 nan 8.240 nan 0.000 0.520 39 S N -0.314 115.587 115.700 0.335 0.000 2.402 39 S HA 0.147 4.617 4.470 0.000 0.000 0.233 39 S C 1.099 175.815 174.600 0.194 0.000 1.030 39 S CA 2.043 60.453 58.200 0.349 0.000 1.003 39 S CB -1.102 62.219 63.200 0.202 0.000 0.813 39 S HN 1.282 nan 8.310 nan 0.000 0.477 40 G N -0.055 108.823 108.800 0.131 0.000 2.704 40 G HA2 0.360 4.320 3.960 0.000 0.000 0.118 40 G HA3 0.360 4.320 3.960 0.000 0.000 0.118 40 G C -1.511 173.380 174.900 -0.015 0.000 1.197 40 G CA -0.230 44.907 45.100 0.062 0.000 1.152 40 G HN 0.440 nan 8.290 nan 0.000 0.571 41 L N 1.096 122.269 121.223 -0.083 0.000 2.295 41 L HA 0.599 4.939 4.340 0.000 0.000 0.281 41 L C -2.699 174.059 176.870 -0.187 0.000 1.018 41 L CA -1.603 53.100 54.840 -0.228 0.000 0.841 41 L CB -0.081 41.817 42.059 -0.267 0.000 1.218 41 L HN 0.160 nan 8.230 nan 0.000 0.424 42 P HA 0.390 nan 4.420 nan 0.000 0.276 42 P C 0.047 177.202 177.300 -0.242 0.000 1.244 42 P CA -0.419 62.553 63.100 -0.213 0.000 0.801 42 P CB 0.535 32.014 31.700 -0.368 0.000 1.006 49 Y N 3.478 123.830 120.300 0.086 0.000 2.772 49 Y HA 0.679 5.229 4.550 0.000 0.000 0.324 49 Y C -1.322 174.582 175.900 0.005 0.000 1.169 49 Y CA -1.542 56.580 58.100 0.038 0.000 1.198 49 Y CB 1.274 39.754 38.460 0.034 0.000 1.402 49 Y HN 0.434 nan 8.280 nan 0.000 0.577 50 P HA 0.181 nan 4.420 nan 0.000 0.267 50 P C -0.047 177.249 177.300 -0.006 0.000 1.289 50 P CA 0.735 63.877 63.100 0.070 0.000 0.866 50 P CB 0.569 32.304 31.700 0.059 0.000 1.309 51 N N -0.474 118.191 118.700 -0.058 0.000 2.194 51 N HA 0.099 4.839 4.740 0.000 0.000 0.231 51 N C 0.779 175.973 175.510 -0.527 0.000 1.247 51 N CA 0.139 53.054 53.050 -0.224 0.000 0.884 51 N CB 0.645 39.059 38.487 -0.121 0.000 1.146 51 N HN -0.042 nan 8.380 nan 0.000 0.516 52 I N -2.378 117.808 120.570 -0.639 0.000 3.570 52 I HA 0.332 4.502 4.170 0.000 0.000 0.270 52 I C -0.191 175.174 176.117 -1.252 0.000 1.162 52 I CA 0.194 60.982 61.300 -0.852 0.000 1.413 52 I CB -0.957 36.871 38.000 -0.286 0.000 1.437 52 I HN -0.044 nan 8.210 nan 0.000 0.457 53 Y N 0.427 120.359 120.300 -0.613 0.000 2.519 53 Y HA -0.096 4.454 4.550 0.000 0.000 0.127 53 Y C -0.983 174.468 175.900 -0.749 0.000 1.715 53 Y CA -0.913 56.752 58.100 -0.725 0.000 1.413 53 Y CB -1.468 36.750 38.460 -0.403 0.000 2.057 53 Y HN 0.074 nan 8.280 nan 0.000 0.258 54 F N 0.613 120.591 119.950 0.046 0.000 2.576 54 F HA 0.612 5.139 4.527 0.000 0.000 0.313 54 F C -0.056 175.640 175.800 -0.174 0.000 1.078 54 F CA -0.942 57.088 58.000 0.051 0.000 0.921 54 F CB 1.735 40.761 39.000 0.043 0.000 1.232 54 F HN 0.355 nan 8.300 nan 0.000 0.459 55 H N 1.290 120.574 119.070 0.356 0.000 2.541 55 H HA 0.154 4.710 4.556 0.000 0.000 0.246 55 H C -0.723 174.717 175.328 0.186 0.000 1.341 55 H CA -0.494 55.689 56.048 0.225 0.000 1.469 55 H CB 1.258 31.130 29.762 0.184 0.000 1.472 55 H HN 0.726 nan 8.280 nan 0.000 0.503 56 E N 2.217 122.553 120.200 0.226 0.000 2.414 56 E HA 0.115 4.465 4.350 0.000 0.000 0.263 56 E C 0.069 176.766 176.600 0.161 0.000 1.000 56 E CA -0.437 56.065 56.400 0.170 0.000 0.914 56 E CB 0.867 30.636 29.700 0.115 0.000 0.948 56 E HN 0.355 nan 8.360 nan 0.000 0.444 57 V N 2.342 122.355 119.914 0.166 0.000 2.304 57 V HA 0.325 4.445 4.120 0.000 0.000 0.269 57 V C -0.005 176.178 176.094 0.148 0.000 1.036 57 V CA -0.691 61.694 62.300 0.142 0.000 0.840 57 V CB 0.499 32.395 31.823 0.122 0.000 1.036 57 V HN 0.673 nan 8.190 nan 0.000 0.466 58 T N 1.819 116.434 114.554 0.101 0.000 2.870 58 T HA 0.330 4.680 4.350 0.000 0.000 0.300 58 T C 0.604 175.358 174.700 0.090 0.000 0.989 58 T CA 0.129 62.275 62.100 0.075 0.000 1.139 58 T CB 1.769 70.655 68.868 0.030 0.000 0.920 58 T HN 0.802 nan 8.240 nan 0.000 0.537 59 V N 1.910 121.897 119.914 0.122 0.000 3.483 59 V HA 0.193 4.313 4.120 0.000 0.000 0.301 59 V C 0.871 177.029 176.094 0.107 0.000 1.389 59 V CA -0.180 62.247 62.300 0.212 0.000 1.101 59 V CB -0.681 31.342 31.823 0.333 0.000 0.971 59 V HN 0.846 nan 8.190 nan 0.000 0.434 60 N N 0.774 119.370 118.700 -0.173 0.000 2.322 60 N HA 0.297 5.037 4.740 0.000 0.000 0.270 60 N C 0.750 175.808 175.510 -0.752 0.000 1.286 60 N CA 1.286 53.972 53.050 -0.606 0.000 0.948 60 N CB 0.923 39.227 38.487 -0.306 0.000 1.164 60 N HN 0.517 nan 8.380 nan 0.000 0.551 61 Q N -1.846 117.493 119.800 -0.767 0.000 2.493 61 Q HA -0.184 4.156 4.340 0.000 0.000 0.278 61 Q C -1.262 174.466 176.000 -0.454 0.000 1.216 61 Q CA 1.982 57.492 55.803 -0.488 0.000 0.875 61 Q CB -3.254 25.333 28.738 -0.252 0.000 1.262 61 Q HN 0.628 nan 8.270 nan 0.000 0.468 62 Y N -2.292 117.726 120.300 -0.469 0.000 2.391 62 Y HA 0.913 5.463 4.550 0.000 0.000 0.341 62 Y C 0.022 175.060 175.900 -1.436 0.000 0.965 62 Y CA -2.490 55.049 58.100 -0.934 0.000 1.067 62 Y CB 1.353 39.058 38.460 -1.258 0.000 1.199 62 Y HN 0.259 nan 8.280 nan 0.000 0.450 63 S N 1.159 116.692 115.700 -0.278 0.000 2.570 63 S HA 0.569 5.039 4.470 0.000 0.000 0.286 63 S C -0.430 174.778 174.600 1.012 0.000 1.099 63 S CA -0.751 57.934 58.200 0.808 0.000 0.913 63 S CB 1.832 65.244 63.200 0.354 0.000 1.085 63 S HN 0.956 nan 8.310 nan 0.000 0.480 64 V N 1.555 121.762 119.914 0.487 0.000 5.479 64 V HA -0.233 3.887 4.120 0.000 0.000 0.289 64 V C -0.567 175.622 176.094 0.158 0.000 0.595 64 V CA 1.358 63.715 62.300 0.094 0.000 0.649 64 V CB -2.178 29.703 31.823 0.096 0.000 0.390 64 V HN 0.665 nan 8.190 nan 0.000 0.974 65 F N -1.850 118.029 119.950 -0.118 0.000 2.482 65 F HA 0.806 5.333 4.527 0.000 0.000 0.331 65 F C 1.026 176.622 175.800 -0.340 0.000 1.115 65 F CA -1.372 56.533 58.000 -0.159 0.000 0.955 65 F CB 1.271 40.185 39.000 -0.144 0.000 1.136 65 F HN -0.174 nan 8.300 nan 0.000 0.452 66 Q N 1.920 121.467 119.800 -0.422 0.000 2.124 66 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 66 Q C -1.070 173.786 176.000 -1.907 0.000 0.977 66 Q CA 1.735 56.766 55.803 -1.286 0.000 0.850 66 Q CB -0.226 27.908 28.738 -1.005 0.000 0.901 66 Q HN 0.787 nan 8.270 nan 0.000 0.429 67 Y N -3.820 116.477 120.300 -0.004 0.000 2.641 67 Y HA 0.399 4.949 4.550 0.000 0.000 0.333 67 Y C -2.476 173.458 175.900 0.058 0.000 1.174 67 Y CA -2.994 55.104 58.100 -0.003 0.000 1.057 67 Y CB 0.688 39.148 38.460 0.001 0.000 1.322 67 Y HN -0.301 nan 8.280 nan 0.000 0.457 68 P HA 0.142 nan 4.420 nan 0.000 0.264 68 P C -2.419 175.006 177.300 0.209 0.000 1.229 68 P CA -0.874 62.276 63.100 0.084 0.000 0.780 68 P CB 0.102 31.873 31.700 0.119 0.000 0.808 69 P HA 0.005 nan 4.420 nan 0.000 0.231 69 P C 0.496 177.923 177.300 0.211 0.000 1.756 69 P CA -0.133 63.087 63.100 0.200 0.000 0.990 69 P CB -0.507 31.288 31.700 0.158 0.000 1.973 70 Y N 2.385 122.762 120.300 0.130 0.000 2.070 70 Y HA -0.290 4.260 4.550 0.000 0.000 0.280 70 Y C 1.724 177.691 175.900 0.110 0.000 1.148 70 Y CA 1.891 60.066 58.100 0.125 0.000 1.125 70 Y CB -0.527 38.010 38.460 0.129 0.000 0.975 70 Y HN 0.075 nan 8.280 nan 0.000 0.492 71 D N 0.347 120.786 120.400 0.064 0.000 2.160 71 D HA -0.238 4.402 4.640 0.000 0.000 0.189 71 D C 2.115 178.367 176.300 -0.080 0.000 1.003 71 D CA 2.067 56.042 54.000 -0.041 0.000 0.846 71 D CB -0.508 40.348 40.800 0.094 0.000 0.949 71 D HN 0.325 nan 8.370 nan 0.000 0.446 72 L N 0.990 122.212 121.223 -0.001 0.000 2.083 72 L HA -0.088 4.252 4.340 0.000 0.000 0.209 72 L C 2.554 179.407 176.870 -0.028 0.000 1.083 72 L CA 1.146 55.987 54.840 0.002 0.000 0.752 72 L CB -1.103 40.980 42.059 0.040 0.000 0.899 72 L HN -0.023 nan 8.230 nan 0.000 0.433 73 A N -0.760 122.040 122.820 -0.034 0.000 1.873 73 A HA -0.191 4.129 4.320 0.000 0.000 0.215 73 A C 2.266 179.791 177.584 -0.098 0.000 1.186 73 A CA 1.666 53.682 52.037 -0.034 0.000 0.616 73 A CB -0.841 18.174 19.000 0.025 0.000 0.823 73 A HN 0.334 nan 8.150 nan 0.000 0.442 74 L N -0.022 121.057 121.223 -0.240 0.000 2.012 74 L HA -0.122 4.218 4.340 0.000 0.000 0.210 74 L C 2.656 179.448 176.870 -0.130 0.000 1.073 74 L CA 2.419 57.104 54.840 -0.259 0.000 0.748 74 L CB -0.871 40.887 42.059 -0.501 0.000 0.891 74 L HN 0.348 nan 8.230 nan 0.000 0.431 75 A N -1.432 121.326 122.820 -0.103 0.000 1.908 75 A HA -0.259 4.061 4.320 0.000 0.000 0.218 75 A C 2.542 180.091 177.584 -0.059 0.000 1.181 75 A CA 2.161 54.161 52.037 -0.061 0.000 0.627 75 A CB -1.288 17.691 19.000 -0.036 0.000 0.818 75 A HN 0.592 nan 8.150 nan 0.000 0.445 76 S N -0.715 114.955 115.700 -0.050 0.000 2.356 76 S HA -0.218 4.252 4.470 0.000 0.000 0.223 76 S C 2.136 176.709 174.600 -0.044 0.000 1.032 76 S CA 2.128 60.304 58.200 -0.040 0.000 1.005 76 S CB -0.276 62.909 63.200 -0.024 0.000 0.867 76 S HN 0.484 nan 8.310 nan 0.000 0.449 77 K N 0.771 121.146 120.400 -0.042 0.000 2.057 77 K HA 0.135 4.455 4.320 0.000 0.000 0.206 77 K C 2.221 178.778 176.600 -0.072 0.000 1.050 77 K CA 1.427 57.693 56.287 -0.036 0.000 0.935 77 K CB -0.481 32.018 32.500 -0.002 0.000 0.715 77 K HN 0.426 nan 8.250 nan 0.000 0.439 78 M N -0.473 119.081 119.600 -0.077 0.000 2.082 78 M HA -0.242 4.238 4.480 0.000 0.000 0.258 78 M C 1.925 178.158 176.300 -0.113 0.000 1.069 78 M CA 2.206 57.447 55.300 -0.097 0.000 1.102 78 M CB -0.192 32.359 32.600 -0.081 0.000 1.336 78 M HN 0.285 nan 8.290 nan 0.000 0.404 79 A N -1.028 121.736 122.820 -0.094 0.000 1.970 79 A HA -0.171 4.149 4.320 0.000 0.000 0.216 79 A C 1.894 179.421 177.584 -0.096 0.000 1.170 79 A CA 1.633 53.613 52.037 -0.094 0.000 0.645 79 A CB -0.696 18.255 19.000 -0.081 0.000 0.816 79 A HN 0.654 nan 8.150 nan 0.000 0.447 80 E N -0.026 120.121 120.200 -0.088 0.000 2.047 80 E HA -0.118 4.232 4.350 0.000 0.000 0.191 80 E C 1.729 178.258 176.600 -0.117 0.000 0.987 80 E CA 1.445 57.796 56.400 -0.081 0.000 0.799 80 E CB -0.085 29.582 29.700 -0.055 0.000 0.752 80 E HN 0.277 nan 8.360 nan 0.000 0.449 81 V N 1.227 121.040 119.914 -0.168 0.000 2.515 81 V HA -0.180 3.940 4.120 0.000 0.000 0.250 81 V C 2.315 178.231 176.094 -0.296 0.000 1.058 81 V CA 1.585 63.714 62.300 -0.286 0.000 1.064 81 V CB -0.456 31.085 31.823 -0.469 0.000 0.675 81 V HN 0.421 nan 8.190 nan 0.000 0.461 82 A N -1.398 121.287 122.820 -0.225 0.000 2.209 82 A HA -0.155 4.165 4.320 0.000 0.000 0.212 82 A C 2.121 179.606 177.584 -0.164 0.000 1.158 82 A CA 1.477 53.391 52.037 -0.205 0.000 0.742 82 A CB -0.179 18.726 19.000 -0.159 0.000 0.790 82 A HN 0.609 nan 8.150 nan 0.000 0.472 83 Q N -1.102 118.613 119.800 -0.142 0.000 2.389 83 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 83 Q C 2.037 177.977 176.000 -0.099 0.000 0.956 83 Q CA -0.094 55.646 55.803 -0.105 0.000 0.871 83 Q CB 0.103 28.792 28.738 -0.082 0.000 0.990 83 Q HN 0.433 nan 8.270 nan 0.000 0.554 84 R N 0.963 121.404 120.500 -0.099 0.000 2.133 84 R HA -0.154 4.186 4.340 0.000 0.000 0.247 84 R C 1.417 177.668 176.300 -0.081 0.000 1.151 84 R CA 1.329 57.385 56.100 -0.074 0.000 0.971 84 R CB -0.377 29.888 30.300 -0.058 0.000 0.866 84 R HN 0.407 nan 8.270 nan 0.000 0.447 85 E N -0.336 119.778 120.200 -0.144 0.000 2.389 85 E HA 0.001 4.351 4.350 0.000 0.000 0.199 85 E C -0.126 176.391 176.600 -0.138 0.000 0.978 85 E CA -0.235 56.067 56.400 -0.164 0.000 0.912 85 E CB -0.258 29.178 29.700 -0.439 0.000 0.907 85 E HN 0.153 nan 8.360 nan 0.000 0.494 86 N N 1.100 119.714 118.700 -0.143 0.000 2.699 86 N HA -0.159 4.581 4.740 0.000 0.000 0.257 86 N C -0.953 174.483 175.510 -0.123 0.000 1.077 86 N CA 0.170 53.154 53.050 -0.111 0.000 0.702 86 N CB -1.691 36.755 38.487 -0.069 0.000 0.886 86 N HN 0.100 nan 8.380 nan 0.000 0.549 87 L N 0.369 121.490 121.223 -0.170 0.000 2.456 87 L HA 0.143 4.483 4.340 0.000 0.000 0.272 87 L C 1.419 178.206 176.870 -0.139 0.000 1.189 87 L CA -0.224 54.516 54.840 -0.166 0.000 0.846 87 L CB 0.428 42.364 42.059 -0.205 0.000 1.111 87 L HN 0.263 nan 8.230 nan 0.000 0.475 88 D N 2.667 122.980 120.400 -0.145 0.000 2.327 88 D HA 0.216 4.856 4.640 0.000 0.000 0.205 88 D C 0.385 176.583 176.300 -0.170 0.000 0.989 88 D CA 1.009 54.923 54.000 -0.144 0.000 0.873 88 D CB 0.989 41.699 40.800 -0.150 0.000 0.955 88 D HN 0.327 nan 8.370 nan 0.000 0.515 89 I N 0.797 121.237 120.570 -0.217 0.000 2.692 89 I HA 0.168 4.338 4.170 0.000 0.000 0.293 89 I C -1.551 174.441 176.117 -0.209 0.000 1.200 89 I CA -0.828 60.328 61.300 -0.241 0.000 1.036 89 I CB 3.149 40.892 38.000 -0.430 0.000 1.258 89 I HN -0.264 nan 8.210 nan 0.000 0.421 90 L N 5.991 127.133 121.223 -0.134 0.000 2.316 90 L HA 0.395 4.735 4.340 0.000 0.000 0.280 90 L C -0.602 176.258 176.870 -0.017 0.000 1.006 90 L CA -0.090 54.694 54.840 -0.094 0.000 0.836 90 L CB 0.693 42.704 42.059 -0.079 0.000 1.221 90 L HN 0.515 nan 8.230 nan 0.000 0.418 91 H N 4.626 123.597 119.070 -0.165 0.000 2.691 91 H HA 0.417 4.973 4.556 0.000 0.000 0.281 91 H C -1.213 173.998 175.328 -0.195 0.000 1.121 91 H CA -0.670 55.285 56.048 -0.155 0.000 1.254 91 H CB 1.246 30.931 29.762 -0.128 0.000 1.390 91 H HN 0.360 nan 8.280 nan 0.000 0.491 92 V N 5.966 125.755 119.914 -0.209 0.000 2.432 92 V HA 0.030 4.150 4.120 0.000 0.000 0.275 92 V C 0.672 176.569 176.094 -0.328 0.000 1.043 92 V CA -0.170 61.993 62.300 -0.228 0.000 0.925 92 V CB 1.291 33.084 31.823 -0.050 0.000 0.985 92 V HN 0.884 nan 8.190 nan 0.000 0.466 93 H N 3.733 122.743 119.070 -0.100 0.000 2.388 93 H HA 0.093 4.649 4.556 0.000 0.000 0.304 93 H C -0.078 175.457 175.328 0.344 0.000 1.049 93 H CA 0.788 56.886 56.048 0.083 0.000 1.371 93 H CB 0.594 30.373 29.762 0.028 0.000 1.436 93 H HN 0.602 nan 8.280 nan 0.000 0.544 94 Y N 0.512 121.050 120.300 0.397 0.000 2.387 94 Y HA 0.452 5.002 4.550 0.000 0.000 0.336 94 Y C 0.925 176.991 175.900 0.277 0.000 1.067 94 Y CA -0.251 58.049 58.100 0.332 0.000 1.114 94 Y CB 1.320 39.969 38.460 0.316 0.000 1.208 94 Y HN 0.020 nan 8.280 nan 0.000 0.458 95 A N 5.356 128.097 122.820 -0.131 0.000 1.935 95 A HA -0.023 4.297 4.320 0.000 0.000 0.214 95 A C 1.764 179.370 177.584 0.038 0.000 1.178 95 A CA 1.080 53.100 52.037 -0.028 0.000 0.640 95 A CB -0.502 18.431 19.000 -0.112 0.000 0.825 95 A HN 0.795 nan 8.150 nan 0.000 0.447 96 I N 0.511 121.108 120.570 0.044 0.000 2.179 96 I HA -0.131 4.040 4.170 0.000 0.000 0.242 96 I C -0.431 175.751 176.117 0.109 0.000 1.088 96 I CA 1.603 62.975 61.300 0.120 0.000 1.357 96 I CB -2.125 36.036 38.000 0.269 0.000 1.051 96 I HN 0.298 nan 8.210 nan 0.000 0.409 97 P HA 0.059 nan 4.420 nan 0.000 0.252 97 P C 1.395 178.720 177.300 0.043 0.000 1.211 97 P CA 1.095 64.211 63.100 0.027 0.000 0.824 97 P CB 0.072 31.788 31.700 0.028 0.000 1.077 98 H N -0.066 119.069 119.070 0.109 0.000 2.399 98 H HA 0.245 4.801 4.556 0.000 0.000 0.300 98 H C 2.075 177.433 175.328 0.050 0.000 1.048 98 H CA 0.856 56.934 56.048 0.051 0.000 1.370 98 H CB -0.098 29.684 29.762 0.032 0.000 1.428 98 H HN 0.031 nan 8.280 nan 0.000 0.534 99 A N 0.762 123.689 122.820 0.179 0.000 2.015 99 A HA -0.099 4.221 4.320 0.000 0.000 0.219 99 A C 2.039 179.709 177.584 0.143 0.000 1.163 99 A CA 1.175 53.282 52.037 0.116 0.000 0.646 99 A CB -0.381 18.655 19.000 0.060 0.000 0.806 99 A HN 0.208 nan 8.150 nan 0.000 0.448 100 I N -0.700 119.969 120.570 0.165 0.000 2.193 100 I HA -0.204 3.966 4.170 0.000 0.000 0.240 100 I C 2.526 178.784 176.117 0.236 0.000 1.084 100 I CA 1.048 62.492 61.300 0.240 0.000 1.365 100 I CB -0.662 37.462 38.000 0.207 0.000 1.064 100 I HN 0.371 nan 8.210 nan 0.000 0.410 101 C N 0.438 119.828 119.300 0.150 0.000 2.401 101 C HA -0.235 4.225 4.460 0.000 0.000 0.276 101 C C 3.101 178.127 174.990 0.060 0.000 1.233 101 C CA 0.998 60.067 59.018 0.086 0.000 1.753 101 C CB -1.543 26.228 27.740 0.052 0.000 2.029 101 C HN 0.612 nan 8.230 nan 0.000 0.478 102 A N -0.444 122.424 122.820 0.080 0.000 1.858 102 A HA -0.214 4.106 4.320 0.000 0.000 0.216 102 A C 1.997 179.610 177.584 0.048 0.000 1.190 102 A CA 1.875 53.937 52.037 0.041 0.000 0.617 102 A CB -1.163 17.862 19.000 0.041 0.000 0.827 102 A HN 0.686 nan 8.150 nan 0.000 0.443 103 Y N 0.254 120.557 120.300 0.004 0.000 2.114 103 Y HA -0.234 4.317 4.550 0.000 0.000 0.282 103 Y C 1.965 177.884 175.900 0.031 0.000 1.165 103 Y CA 1.961 60.062 58.100 0.002 0.000 1.148 103 Y CB -0.493 37.968 38.460 0.001 0.000 0.972 103 Y HN 0.236 nan 8.280 nan 0.000 0.504 104 L N -0.024 121.071 121.223 -0.214 0.000 2.012 104 L HA -0.215 4.125 4.340 0.000 0.000 0.210 104 L C 2.644 179.380 176.870 -0.224 0.000 1.073 104 L CA 1.659 56.333 54.840 -0.277 0.000 0.748 104 L CB -0.747 41.297 42.059 -0.025 0.000 0.891 104 L HN 0.435 nan 8.230 nan 0.000 0.431 105 A N -0.647 122.094 122.820 -0.132 0.000 1.968 105 A HA -0.237 4.083 4.320 0.000 0.000 0.217 105 A C 2.322 179.829 177.584 -0.128 0.000 1.169 105 A CA 1.694 53.665 52.037 -0.111 0.000 0.638 105 A CB -0.416 18.535 19.000 -0.082 0.000 0.812 105 A HN 0.426 nan 8.150 nan 0.000 0.446 106 K N -0.560 119.754 120.400 -0.144 0.000 2.026 106 K HA -0.190 4.130 4.320 0.000 0.000 0.208 106 K C 2.008 178.519 176.600 -0.149 0.000 1.048 106 K CA 1.533 57.744 56.287 -0.126 0.000 0.929 106 K CB -0.162 32.281 32.500 -0.095 0.000 0.713 106 K HN 0.399 nan 8.250 nan 0.000 0.439 107 Q N -0.043 119.612 119.800 -0.240 0.000 2.291 107 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 107 Q C 1.937 177.856 176.000 -0.135 0.000 0.976 107 Q CA 1.221 56.898 55.803 -0.210 0.000 0.875 107 Q CB -0.035 28.503 28.738 -0.333 0.000 0.927 107 Q HN 0.495 nan 8.270 nan 0.000 0.450 108 M N 0.116 119.638 119.600 -0.129 0.000 2.419 108 M HA -0.006 4.474 4.480 0.000 0.000 0.264 108 M C 1.400 177.656 176.300 -0.074 0.000 1.082 108 M CA 0.840 56.086 55.300 -0.090 0.000 1.119 108 M CB 0.161 32.711 32.600 -0.084 0.000 1.398 108 M HN 0.125 nan 8.290 nan 0.000 0.453 109 I N -3.796 116.727 120.570 -0.079 0.000 3.531 109 I HA 0.511 4.681 4.170 0.000 0.000 0.341 109 I C 0.740 176.822 176.117 -0.059 0.000 1.550 109 I CA -0.332 60.927 61.300 -0.068 0.000 1.087 109 I CB -0.302 37.652 38.000 -0.076 0.000 1.408 109 I HN 0.281 nan 8.210 nan 0.000 0.484 110 G N 1.560 110.328 108.800 -0.054 0.000 2.168 110 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 110 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 110 G C 0.293 175.169 174.900 -0.041 0.000 0.997 110 G CA 0.540 45.615 45.100 -0.043 0.000 0.708 110 G HN 0.761 nan 8.290 nan 0.000 0.520 111 E N -2.066 118.104 120.200 -0.051 0.000 2.586 111 E HA -0.297 4.053 4.350 0.000 0.000 0.259 111 E C 1.703 178.278 176.600 -0.042 0.000 1.107 111 E CA 0.700 57.073 56.400 -0.045 0.000 0.754 111 E CB -0.496 29.187 29.700 -0.029 0.000 1.335 111 E HN 0.503 nan 8.360 nan 0.000 0.411 112 R N 0.701 121.171 120.500 -0.049 0.000 2.096 112 R HA 0.056 4.396 4.340 0.000 0.000 0.235 112 R C 1.085 177.352 176.300 -0.056 0.000 1.127 112 R CA 0.882 56.952 56.100 -0.050 0.000 0.968 112 R CB 0.002 30.269 30.300 -0.055 0.000 0.861 112 R HN 0.437 nan 8.270 nan 0.000 0.440 113 I N 1.530 122.061 120.570 -0.064 0.000 2.713 113 I HA 0.067 4.237 4.170 0.000 0.000 0.300 113 I C -0.138 175.944 176.117 -0.059 0.000 1.009 113 I CA -0.320 60.936 61.300 -0.073 0.000 1.305 113 I CB 0.797 38.745 38.000 -0.086 0.000 1.430 113 I HN -0.097 nan 8.210 nan 0.000 0.546 114 K N 6.915 127.276 120.400 -0.066 0.000 2.244 114 K HA 0.529 4.850 4.320 0.000 0.000 0.260 114 K C -1.023 175.550 176.600 -0.045 0.000 0.951 114 K CA -0.531 55.727 56.287 -0.048 0.000 0.826 114 K CB 2.066 34.538 32.500 -0.048 0.000 1.108 114 K HN 0.490 nan 8.250 nan 0.000 0.433 115 I N 2.363 122.921 120.570 -0.019 0.000 2.412 115 I HA 0.281 4.451 4.170 0.000 0.000 0.296 115 I C -0.524 175.606 176.117 0.022 0.000 0.987 115 I CA -1.120 60.179 61.300 -0.002 0.000 1.180 115 I CB 1.909 39.915 38.000 0.010 0.000 1.340 115 I HN 0.087 nan 8.210 nan 0.000 0.455 116 V N 4.723 124.673 119.914 0.060 0.000 2.443 116 V HA 0.332 4.452 4.120 0.000 0.000 0.293 116 V C -0.072 176.101 176.094 0.131 0.000 1.021 116 V CA -0.558 61.809 62.300 0.113 0.000 0.848 116 V CB 1.712 33.630 31.823 0.158 0.000 0.998 116 V HN 0.704 nan 8.190 nan 0.000 0.424 117 T N 3.223 117.814 114.554 0.061 0.000 2.837 117 T HA 0.442 4.792 4.350 0.000 0.000 0.285 117 T C 0.192 174.904 174.700 0.020 0.000 0.984 117 T CA -0.204 61.908 62.100 0.019 0.000 1.049 117 T CB 1.063 69.929 68.868 -0.003 0.000 0.947 117 T HN 0.702 nan 8.240 nan 0.000 0.472 118 T N 4.365 118.903 114.554 -0.026 0.000 3.060 118 T HA 0.333 4.683 4.350 0.000 0.000 0.367 118 T C 0.321 175.019 174.700 -0.003 0.000 1.229 118 T CA -0.627 61.470 62.100 -0.006 0.000 1.104 118 T CB -0.110 68.736 68.868 -0.037 0.000 1.083 118 T HN 0.398 nan 8.240 nan 0.000 0.524 119 L N 5.055 126.247 121.223 -0.052 0.000 2.597 119 L HA 0.149 4.490 4.340 0.000 0.000 0.271 119 L C 1.033 177.838 176.870 -0.109 0.000 1.157 119 L CA 0.055 54.855 54.840 -0.066 0.000 0.928 119 L CB -0.235 41.772 42.059 -0.087 0.000 1.216 119 L HN 0.523 nan 8.230 nan 0.000 0.481 120 H N 2.026 121.109 119.070 0.021 0.000 2.495 120 H HA 0.127 4.683 4.556 0.000 0.000 0.350 120 H C 1.055 176.411 175.328 0.047 0.000 1.202 120 H CA 0.034 56.131 56.048 0.082 0.000 1.322 120 H CB 1.484 31.360 29.762 0.190 0.000 1.544 120 H HN 0.709 nan 8.280 nan 0.000 0.565 121 G N 0.613 109.550 108.800 0.228 0.000 2.719 121 G HA2 -0.369 3.591 3.960 0.000 0.000 0.219 121 G HA3 -0.369 3.591 3.960 0.000 0.000 0.219 121 G C 1.385 176.363 174.900 0.131 0.000 1.234 121 G CA 2.010 47.208 45.100 0.163 0.000 0.788 121 G HN 0.626 nan 8.290 nan 0.000 0.619 122 T N 1.761 116.454 114.554 0.232 0.000 2.759 122 T HA -0.147 4.204 4.350 0.000 0.000 0.269 122 T C 1.958 176.758 174.700 0.167 0.000 1.042 122 T CA 1.835 64.087 62.100 0.254 0.000 1.140 122 T CB -0.529 68.572 68.868 0.389 0.000 0.864 122 T HN 0.659 nan 8.240 nan 0.000 0.455 123 D N 0.863 121.200 120.400 -0.104 0.000 2.350 123 D HA -0.048 4.592 4.640 0.000 0.000 0.216 123 D C 1.640 177.882 176.300 -0.097 0.000 0.968 123 D CA 0.491 54.339 54.000 -0.252 0.000 0.894 123 D CB -0.255 40.043 40.800 -0.837 0.000 0.909 123 D HN 0.344 nan 8.370 nan 0.000 0.520 124 I N 0.534 121.071 120.570 -0.055 0.000 2.947 124 I HA -0.064 4.106 4.170 0.000 0.000 0.263 124 I C 2.110 178.234 176.117 0.013 0.000 1.130 124 I CA 1.297 62.582 61.300 -0.025 0.000 1.448 124 I CB -1.116 36.863 38.000 -0.035 0.000 1.222 124 I HN 0.153 nan 8.210 nan 0.000 0.453 125 T N 0.175 114.749 114.554 0.034 0.000 2.915 125 T HA -0.049 4.301 4.350 0.000 0.000 0.269 125 T C 1.568 176.297 174.700 0.048 0.000 1.071 125 T CA 1.554 63.681 62.100 0.045 0.000 1.132 125 T CB -0.644 68.259 68.868 0.058 0.000 0.878 125 T HN 0.272 nan 8.240 nan 0.000 0.479 126 V N -2.144 117.805 119.914 0.058 0.000 3.219 126 V HA 0.431 4.552 4.120 0.000 0.000 0.240 126 V C 2.229 178.357 176.094 0.057 0.000 1.222 126 V CA -0.127 62.208 62.300 0.059 0.000 1.181 126 V CB -0.703 31.162 31.823 0.070 0.000 0.941 126 V HN 0.344 nan 8.190 nan 0.000 0.471 127 L N 1.623 122.885 121.223 0.064 0.000 2.209 127 L HA 0.253 4.593 4.340 0.000 0.000 0.207 127 L C 2.751 179.644 176.870 0.039 0.000 1.094 127 L CA 1.441 56.317 54.840 0.061 0.000 0.790 127 L CB -0.909 41.198 42.059 0.081 0.000 0.932 127 L HN 0.484 nan 8.230 nan 0.000 0.447 128 G N 0.088 108.905 108.800 0.028 0.000 2.450 128 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 128 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 128 G C 1.728 176.642 174.900 0.025 0.000 1.130 128 G CA 1.106 46.218 45.100 0.020 0.000 0.760 128 G HN 0.506 nan 8.290 nan 0.000 0.557 129 S N -0.482 115.235 115.700 0.029 0.000 2.527 129 S HA 0.038 4.508 4.470 0.000 0.000 0.222 129 S C 0.698 175.314 174.600 0.026 0.000 0.985 129 S CA 0.165 58.382 58.200 0.028 0.000 0.921 129 S CB 0.153 63.371 63.200 0.029 0.000 0.772 129 S HN 0.201 nan 8.310 nan 0.000 0.529 130 D N 3.227 123.644 120.400 0.029 0.000 2.338 130 D HA 0.278 4.918 4.640 0.000 0.000 0.255 130 D C -1.908 174.406 176.300 0.023 0.000 1.237 130 D CA -2.242 51.774 54.000 0.027 0.000 0.883 130 D CB 1.579 42.398 40.800 0.031 0.000 1.087 130 D HN 0.046 nan 8.370 nan 0.000 0.485 131 P HA -0.110 nan 4.420 nan 0.000 0.225 131 P C 1.277 178.586 177.300 0.014 0.000 1.148 131 P CA 0.737 63.847 63.100 0.016 0.000 0.779 131 P CB 0.229 31.937 31.700 0.013 0.000 0.780 132 S N -1.390 114.319 115.700 0.015 0.000 2.395 132 S HA -0.046 4.424 4.470 0.000 0.000 0.225 132 S C 1.621 176.231 174.600 0.016 0.000 1.027 132 S CA 0.840 59.047 58.200 0.012 0.000 0.965 132 S CB -0.956 62.249 63.200 0.008 0.000 0.812 132 S HN 0.020 nan 8.310 nan 0.000 0.482 133 L N 1.505 122.742 121.223 0.023 0.000 2.672 133 L HA 0.441 4.781 4.340 0.000 0.000 0.236 133 L C 1.834 178.724 176.870 0.033 0.000 1.092 133 L CA 0.481 55.340 54.840 0.031 0.000 0.887 133 L CB -0.728 41.355 42.059 0.039 0.000 1.168 133 L HN 0.390 nan 8.230 nan 0.000 0.502 134 N N 0.153 118.870 118.700 0.028 0.000 2.011 134 N HA -0.293 4.447 4.740 0.000 0.000 0.199 134 N C 1.636 177.165 175.510 0.032 0.000 1.047 134 N CA 2.177 55.243 53.050 0.027 0.000 0.863 134 N CB -0.055 38.446 38.487 0.024 0.000 1.056 134 N HN 0.186 nan 8.380 nan 0.000 0.427 135 N N -0.231 118.485 118.700 0.027 0.000 2.096 135 N HA -0.177 4.563 4.740 0.000 0.000 0.195 135 N C 1.542 177.082 175.510 0.050 0.000 1.017 135 N CA 0.934 54.002 53.050 0.029 0.000 0.870 135 N CB -0.523 37.970 38.487 0.009 0.000 1.024 135 N HN 0.316 nan 8.380 nan 0.000 0.434 136 L N 0.626 121.878 121.223 0.048 0.000 2.023 136 L HA 0.042 4.382 4.340 0.000 0.000 0.205 136 L C 1.887 178.822 176.870 0.108 0.000 1.073 136 L CA 1.025 55.912 54.840 0.078 0.000 0.745 136 L CB -0.411 41.684 42.059 0.059 0.000 0.900 136 L HN 0.126 nan 8.230 nan 0.000 0.435 137 I N -0.627 119.981 120.570 0.064 0.000 2.145 137 I HA -0.413 3.757 4.170 0.000 0.000 0.244 137 I C 2.717 178.851 176.117 0.029 0.000 1.075 137 I CA 1.844 63.167 61.300 0.038 0.000 1.332 137 I CB -0.599 37.410 38.000 0.015 0.000 1.033 137 I HN 0.316 nan 8.210 nan 0.000 0.410 138 R N 0.801 121.327 120.500 0.044 0.000 2.094 138 R HA -0.262 4.078 4.340 0.000 0.000 0.239 138 R C 2.482 178.802 176.300 0.033 0.000 1.137 138 R CA 2.246 58.368 56.100 0.037 0.000 0.943 138 R CB -0.549 29.784 30.300 0.055 0.000 0.850 138 R HN 0.300 nan 8.270 nan 0.000 0.433 139 F N 0.950 120.854 119.950 -0.078 0.000 2.102 139 F HA -0.031 4.497 4.527 0.000 0.000 0.298 139 F C 2.122 177.813 175.800 -0.182 0.000 1.105 139 F CA 1.930 59.847 58.000 -0.138 0.000 1.239 139 F CB -0.846 38.062 39.000 -0.154 0.000 0.991 139 F HN 0.167 nan 8.300 nan 0.000 0.474 140 G N 0.915 109.676 108.800 -0.067 0.000 2.476 140 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 140 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 140 G C 1.792 176.581 174.900 -0.186 0.000 1.164 140 G CA 1.539 46.565 45.100 -0.124 0.000 0.768 140 G HN 0.475 nan 8.290 nan 0.000 0.560 141 I N 0.455 120.946 120.570 -0.132 0.000 2.133 141 I HA -0.123 4.047 4.170 0.000 0.000 0.238 141 I C 2.813 178.838 176.117 -0.154 0.000 1.074 141 I CA 1.452 62.684 61.300 -0.114 0.000 1.342 141 I CB -0.430 37.523 38.000 -0.077 0.000 1.053 141 I HN 0.236 nan 8.210 nan 0.000 0.404 142 E N 0.281 120.373 120.200 -0.180 0.000 2.130 142 E HA -0.306 4.044 4.350 0.000 0.000 0.196 142 E C 1.891 178.340 176.600 -0.252 0.000 0.998 142 E CA 1.160 57.450 56.400 -0.182 0.000 0.806 142 E CB -0.138 29.462 29.700 -0.166 0.000 0.738 142 E HN 0.326 nan 8.360 nan 0.000 0.459 143 Q N 0.389 119.923 119.800 -0.442 0.000 2.415 143 Q HA 0.097 4.437 4.340 0.000 0.000 0.206 143 Q C -0.501 175.380 176.000 -0.197 0.000 0.946 143 Q CA 0.174 55.699 55.803 -0.464 0.000 0.951 143 Q CB 0.476 28.576 28.738 -1.062 0.000 1.026 143 Q HN 0.010 nan 8.270 nan 0.000 0.510 144 S N -0.086 115.529 115.700 -0.142 0.000 2.608 144 S HA 0.231 4.701 4.470 0.000 0.000 0.291 144 S C 0.116 174.690 174.600 -0.044 0.000 1.146 144 S CA -0.866 57.298 58.200 -0.059 0.000 1.043 144 S CB 1.493 64.664 63.200 -0.048 0.000 1.037 144 S HN 0.122 nan 8.310 nan 0.000 0.520 145 D N 0.845 121.233 120.400 -0.020 0.000 2.084 145 D HA 0.003 4.643 4.640 0.000 0.000 0.199 145 D C 0.382 176.671 176.300 -0.018 0.000 0.981 145 D CA 1.139 55.128 54.000 -0.017 0.000 0.841 145 D CB -0.149 40.645 40.800 -0.010 0.000 0.997 145 D HN 0.298 nan 8.370 nan 0.000 0.454 146 V N 1.362 121.270 119.914 -0.009 0.000 2.448 146 V HA 0.386 4.506 4.120 0.000 0.000 0.295 146 V C -0.214 175.876 176.094 -0.007 0.000 1.025 146 V CA -0.839 61.453 62.300 -0.014 0.000 0.859 146 V CB 2.355 34.169 31.823 -0.014 0.000 0.988 146 V HN -0.154 nan 8.190 nan 0.000 0.431 147 V N 3.674 123.573 119.914 -0.025 0.000 2.417 147 V HA 0.694 4.814 4.120 0.000 0.000 0.291 147 V C 0.272 176.342 176.094 -0.041 0.000 1.024 147 V CA -0.385 61.899 62.300 -0.027 0.000 0.861 147 V CB 1.796 33.591 31.823 -0.047 0.000 0.985 147 V HN 1.024 nan 8.190 nan 0.000 0.436 148 T N 1.725 116.269 114.554 -0.017 0.000 2.885 148 T HA 0.901 5.251 4.350 0.000 0.000 0.285 148 T C -0.368 174.294 174.700 -0.064 0.000 1.019 148 T CA -0.460 61.613 62.100 -0.044 0.000 1.010 148 T CB 2.083 70.954 68.868 0.005 0.000 1.022 148 T HN 1.088 nan 8.240 nan 0.000 0.466 149 A N 1.881 124.632 122.820 -0.116 0.000 2.356 149 A HA 0.711 5.031 4.320 0.000 0.000 0.323 149 A C 1.319 178.831 177.584 -0.120 0.000 1.119 149 A CA -0.436 51.529 52.037 -0.120 0.000 0.790 149 A CB 1.374 20.302 19.000 -0.121 0.000 1.273 149 A HN 1.642 nan 8.150 nan 0.000 0.452 150 V N -0.694 119.163 119.914 -0.095 0.000 2.970 150 V HA 0.237 4.357 4.120 0.000 0.000 0.260 150 V C 0.688 176.909 176.094 0.211 0.000 1.100 150 V CA 1.552 63.828 62.300 -0.039 0.000 1.122 150 V CB -1.378 30.358 31.823 -0.147 0.000 0.721 150 V HN 1.500 nan 8.190 nan 0.000 0.483 151 S N -2.428 113.387 115.700 0.191 0.000 2.588 151 S HA 0.414 4.884 4.470 0.000 0.000 0.269 151 S C 0.412 175.125 174.600 0.189 0.000 1.157 151 S CA -0.304 58.108 58.200 0.355 0.000 0.824 151 S CB 0.957 64.500 63.200 0.572 0.000 1.126 151 S HN 0.334 nan 8.310 nan 0.000 0.464 152 H N 0.851 119.979 119.070 0.097 0.000 2.387 152 H HA -0.066 4.490 4.556 0.000 0.000 0.299 152 H C 2.290 177.660 175.328 0.070 0.000 1.090 152 H CA 1.695 57.776 56.048 0.055 0.000 1.332 152 H CB -0.114 29.691 29.762 0.071 0.000 1.386 152 H HN 0.650 nan 8.280 nan 0.000 0.516 153 S N 0.771 116.614 115.700 0.238 0.000 2.365 153 S HA -0.156 4.314 4.470 0.000 0.000 0.225 153 S C 2.149 176.812 174.600 0.104 0.000 1.039 153 S CA 1.051 59.344 58.200 0.155 0.000 1.033 153 S CB -0.335 62.956 63.200 0.151 0.000 0.887 153 S HN 0.205 nan 8.310 nan 0.000 0.447 154 L N 1.474 122.757 121.223 0.100 0.000 2.191 154 L HA 0.114 4.454 4.340 0.000 0.000 0.212 154 L C 1.893 178.746 176.870 -0.029 0.000 1.103 154 L CA 1.403 56.269 54.840 0.043 0.000 0.769 154 L CB -0.528 41.559 42.059 0.048 0.000 0.908 154 L HN 0.431 nan 8.230 nan 0.000 0.438 155 I N -0.717 119.824 120.570 -0.048 0.000 2.202 155 I HA -0.263 3.907 4.170 0.000 0.000 0.242 155 I C 1.999 178.042 176.117 -0.123 0.000 1.091 155 I CA 0.936 62.151 61.300 -0.142 0.000 1.368 155 I CB -0.591 37.329 38.000 -0.134 0.000 1.058 155 I HN 0.322 nan 8.210 nan 0.000 0.410 156 N N 1.449 120.159 118.700 0.018 0.000 2.043 156 N HA -0.220 4.520 4.740 0.000 0.000 0.193 156 N C 2.029 177.574 175.510 0.058 0.000 1.037 156 N CA 2.122 55.222 53.050 0.084 0.000 0.851 156 N CB -1.008 37.532 38.487 0.089 0.000 1.027 156 N HN 0.504 nan 8.380 nan 0.000 0.422 157 E N 0.994 121.212 120.200 0.029 0.000 2.058 157 E HA -0.175 4.176 4.350 0.000 0.000 0.194 157 E C 2.120 178.717 176.600 -0.005 0.000 0.997 157 E CA 1.939 58.353 56.400 0.023 0.000 0.801 157 E CB -1.690 28.026 29.700 0.026 0.000 0.746 157 E HN 0.469 nan 8.360 nan 0.000 0.450 158 T N -0.108 114.403 114.554 -0.072 0.000 2.759 158 T HA -0.163 4.187 4.350 0.000 0.000 0.269 158 T C 1.764 176.398 174.700 -0.111 0.000 1.042 158 T CA 1.280 63.301 62.100 -0.132 0.000 1.140 158 T CB -0.351 68.375 68.868 -0.237 0.000 0.864 158 T HN 0.600 nan 8.240 nan 0.000 0.455 159 H N 0.347 119.417 119.070 -0.001 0.000 2.470 159 H HA 0.163 4.719 4.556 0.000 0.000 0.289 159 H C 2.302 177.633 175.328 0.005 0.000 1.033 159 H CA 0.873 56.920 56.048 -0.002 0.000 1.331 159 H CB -0.024 29.736 29.762 -0.003 0.000 1.414 159 H HN 0.509 nan 8.280 nan 0.000 0.545 160 E N 0.375 120.646 120.200 0.118 0.000 2.112 160 E HA -0.043 4.307 4.350 0.000 0.000 0.190 160 E C 1.722 178.354 176.600 0.054 0.000 0.979 160 E CA 0.426 56.871 56.400 0.075 0.000 0.814 160 E CB 0.314 30.049 29.700 0.059 0.000 0.762 160 E HN 0.310 nan 8.360 nan 0.000 0.460 161 L N -0.614 120.635 121.223 0.043 0.000 2.265 161 L HA 0.045 4.385 4.340 0.000 0.000 0.195 161 L C 2.324 179.213 176.870 0.032 0.000 1.083 161 L CA 0.198 55.057 54.840 0.032 0.000 0.798 161 L CB -0.298 41.776 42.059 0.024 0.000 0.989 161 L HN -0.027 nan 8.230 nan 0.000 0.472 162 V N -0.901 119.029 119.914 0.026 0.000 2.591 162 V HA -0.092 4.028 4.120 0.000 0.000 0.249 162 V C 0.810 176.931 176.094 0.045 0.000 1.053 162 V CA 0.552 62.866 62.300 0.024 0.000 1.068 162 V CB -0.864 30.959 31.823 0.000 0.000 0.689 162 V HN 0.463 nan 8.190 nan 0.000 0.462 163 K N -0.174 120.271 120.400 0.075 0.000 3.689 163 K HA -0.169 4.151 4.320 0.000 0.000 0.276 163 K C -2.500 174.156 176.600 0.094 0.000 0.932 163 K CA 0.081 56.429 56.287 0.101 0.000 0.758 163 K CB -1.247 31.288 32.500 0.059 0.000 1.500 163 K HN 0.457 nan 8.250 nan 0.000 0.448 164 P HA 0.104 nan 4.420 nan 0.000 0.279 164 P C -0.239 177.110 177.300 0.082 0.000 1.252 164 P CA -0.452 62.695 63.100 0.079 0.000 0.811 164 P CB 0.593 32.322 31.700 0.048 0.000 1.035 165 N N -0.381 118.339 118.700 0.035 0.000 2.521 165 N HA -0.048 4.692 4.740 0.000 0.000 0.188 165 N C 0.316 175.835 175.510 0.015 0.000 1.146 165 N CA 0.332 53.391 53.050 0.015 0.000 0.893 165 N CB -0.008 38.480 38.487 0.002 0.000 0.975 165 N HN 0.246 nan 8.380 nan 0.000 0.451 166 K N 1.566 121.990 120.400 0.039 0.000 2.123 166 K HA 0.079 4.399 4.320 0.000 0.000 0.259 166 K C -1.090 175.562 176.600 0.088 0.000 0.960 166 K CA -0.828 55.478 56.287 0.031 0.000 0.872 166 K CB 0.818 33.314 32.500 -0.007 0.000 1.079 166 K HN -0.003 nan 8.250 nan 0.000 0.440 167 D N 4.171 124.597 120.400 0.044 0.000 2.308 167 D HA 0.159 4.800 4.640 0.000 0.000 0.251 167 D C 0.026 176.333 176.300 0.011 0.000 1.127 167 D CA -0.332 53.701 54.000 0.055 0.000 0.876 167 D CB 0.694 41.501 40.800 0.013 0.000 1.176 167 D HN 0.566 nan 8.370 nan 0.000 0.446 168 I N -1.420 119.149 120.570 -0.002 0.000 2.441 168 I HA 0.327 4.497 4.170 0.000 0.000 0.295 168 I C -0.568 175.486 176.117 -0.106 0.000 0.994 168 I CA -0.825 60.431 61.300 -0.073 0.000 1.144 168 I CB 1.910 39.835 38.000 -0.126 0.000 1.314 168 I HN 0.245 nan 8.210 nan 0.000 0.445 169 Q N 3.334 123.061 119.800 -0.122 0.000 2.249 169 Q HA 0.334 4.674 4.340 0.000 0.000 0.226 169 Q C -0.558 175.304 176.000 -0.230 0.000 0.983 169 Q CA -0.588 55.116 55.803 -0.164 0.000 0.930 169 Q CB 1.680 30.330 28.738 -0.147 0.000 1.193 169 Q HN 0.697 nan 8.270 nan 0.000 0.508 170 T N 0.769 115.146 114.554 -0.295 0.000 2.786 170 T HA 0.512 4.862 4.350 0.000 0.000 0.283 170 T C -1.398 173.081 174.700 -0.368 0.000 0.992 170 T CA -0.505 61.367 62.100 -0.379 0.000 0.954 170 T CB 0.427 68.935 68.868 -0.599 0.000 0.934 170 T HN 0.284 nan 8.240 nan 0.000 0.440 171 V N 6.458 126.157 119.914 -0.359 0.000 2.532 171 V HA 0.382 4.502 4.120 0.000 0.000 0.294 171 V C -0.843 175.155 176.094 -0.159 0.000 1.036 171 V CA -1.210 60.879 62.300 -0.351 0.000 0.876 171 V CB 0.743 32.221 31.823 -0.574 0.000 1.012 171 V HN 0.797 nan 8.190 nan 0.000 0.432 172 Y N 1.896 122.255 120.300 0.098 0.000 2.279 172 Y HA 0.168 4.718 4.550 0.000 0.000 0.350 172 Y C 1.399 177.424 175.900 0.209 0.000 1.288 172 Y CA 0.159 58.409 58.100 0.249 0.000 1.547 172 Y CB 0.428 39.209 38.460 0.534 0.000 1.381 172 Y HN 0.591 nan 8.280 nan 0.000 0.630 173 N N -0.115 118.674 118.700 0.148 0.000 2.347 173 N HA 0.373 5.113 4.740 0.000 0.000 0.253 173 N C -1.065 174.766 175.510 0.536 0.000 1.274 173 N CA -0.267 52.871 53.050 0.147 0.000 0.941 173 N CB 0.581 38.825 38.487 -0.404 0.000 1.200 173 N HN 0.489 nan 8.380 nan 0.000 0.514 174 F N -1.625 118.465 119.950 0.233 0.000 2.894 174 F HA 0.730 5.257 4.527 0.000 0.000 0.332 174 F C -1.499 174.432 175.800 0.219 0.000 1.192 174 F CA -1.062 57.101 58.000 0.272 0.000 0.980 174 F CB 1.142 40.310 39.000 0.280 0.000 1.448 174 F HN 0.068 nan 8.300 nan 0.000 0.514 175 I N 1.277 122.024 120.570 0.295 0.000 2.680 175 I HA 0.185 4.355 4.170 0.000 0.000 0.291 175 I C -1.338 174.987 176.117 0.347 0.000 1.244 175 I CA -0.669 60.745 61.300 0.189 0.000 1.042 175 I CB 1.571 39.653 38.000 0.137 0.000 1.277 175 I HN 0.673 nan 8.210 nan 0.000 0.423 176 D N 4.770 125.356 120.400 0.309 0.000 2.426 176 D HA -0.001 4.639 4.640 0.000 0.000 0.261 176 D C 1.037 177.560 176.300 0.371 0.000 1.245 176 D CA 0.585 54.773 54.000 0.314 0.000 0.917 176 D CB 0.933 41.871 40.800 0.232 0.000 1.123 176 D HN 0.389 nan 8.370 nan 0.000 0.508 177 E N 2.559 122.960 120.200 0.336 0.000 2.106 177 E HA -0.100 4.250 4.350 0.000 0.000 0.192 177 E C 1.807 178.603 176.600 0.326 0.000 0.984 177 E CA 0.797 57.416 56.400 0.364 0.000 0.806 177 E CB 0.087 29.918 29.700 0.219 0.000 0.750 177 E HN 0.382 nan 8.360 nan 0.000 0.458 178 R N -0.107 120.533 120.500 0.234 0.000 2.249 178 R HA -0.078 4.262 4.340 0.000 0.000 0.230 178 R C 1.709 178.162 176.300 0.254 0.000 1.121 178 R CA 0.584 56.811 56.100 0.213 0.000 0.997 178 R CB -0.035 30.354 30.300 0.149 0.000 0.867 178 R HN 0.076 nan 8.270 nan 0.000 0.465 179 V N -0.842 119.152 119.914 0.133 0.000 2.725 179 V HA -0.066 4.054 4.120 0.000 0.000 0.247 179 V C 0.118 175.956 176.094 -0.427 0.000 1.058 179 V CA 0.943 63.133 62.300 -0.183 0.000 1.080 179 V CB -0.087 31.450 31.823 -0.477 0.000 0.713 179 V HN 0.111 nan 8.190 nan 0.000 0.465 180 Y N 1.375 121.706 120.300 0.050 0.000 2.328 180 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 180 Y C -0.355 175.582 175.900 0.062 0.000 0.966 180 Y CA -1.412 56.637 58.100 -0.085 0.000 1.136 180 Y CB 1.047 39.510 38.460 0.004 0.000 1.170 180 Y HN 0.199 nan 8.280 nan 0.000 0.470 181 F N -0.953 119.113 119.950 0.193 0.000 2.713 181 F HA 0.807 5.334 4.527 0.000 0.000 0.311 181 F C -0.506 175.363 175.800 0.114 0.000 1.141 181 F CA -2.091 56.001 58.000 0.153 0.000 0.939 181 F CB 0.320 39.393 39.000 0.122 0.000 1.325 181 F HN 0.326 nan 8.300 nan 0.000 0.453 182 K N 1.149 121.762 120.400 0.355 0.000 2.414 182 K HA 0.686 5.006 4.320 0.000 0.000 0.272 182 K C -0.421 176.379 176.600 0.333 0.000 0.993 182 K CA 0.146 56.573 56.287 0.233 0.000 0.964 182 K CB 0.387 32.997 32.500 0.183 0.000 0.925 182 K HN 1.095 nan 8.250 nan 0.000 0.487 183 R N 0.373 120.994 120.500 0.202 0.000 2.733 183 R HA 0.306 4.647 4.340 0.000 0.000 0.272 183 R C -1.854 174.518 176.300 0.120 0.000 1.029 183 R CA -0.349 55.878 56.100 0.212 0.000 0.888 183 R CB 1.615 31.996 30.300 0.136 0.000 1.251 183 R HN 1.012 nan 8.270 nan 0.000 0.464 184 D N 2.362 122.824 120.400 0.103 0.000 2.498 184 D HA 0.246 4.886 4.640 0.000 0.000 0.247 184 D C -0.028 176.307 176.300 0.059 0.000 1.070 184 D CA -0.594 53.449 54.000 0.072 0.000 0.842 184 D CB 1.820 42.658 40.800 0.063 0.000 1.361 184 D HN 0.300 nan 8.370 nan 0.000 0.484 185 M N 2.042 121.673 119.600 0.051 0.000 2.778 185 M HA 0.054 4.535 4.480 0.000 0.000 0.359 185 M C 1.503 177.829 176.300 0.044 0.000 1.216 185 M CA -0.261 55.068 55.300 0.048 0.000 0.935 185 M CB -0.462 32.171 32.600 0.055 0.000 1.330 185 M HN 0.613 nan 8.290 nan 0.000 0.516 186 T N -1.293 113.283 114.554 0.038 0.000 2.714 186 T HA -0.269 4.081 4.350 0.000 0.000 0.268 186 T C 1.623 176.337 174.700 0.024 0.000 1.036 186 T CA 1.998 64.117 62.100 0.031 0.000 1.148 186 T CB -0.196 68.688 68.868 0.026 0.000 0.856 186 T HN 0.490 nan 8.240 nan 0.000 0.462 187 Q N 0.711 120.521 119.800 0.017 0.000 2.049 187 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 187 Q C 2.382 178.375 176.000 -0.012 0.000 0.971 187 Q CA 1.339 57.143 55.803 0.001 0.000 0.833 187 Q CB -0.454 28.282 28.738 -0.002 0.000 0.896 187 Q HN 0.576 nan 8.270 nan 0.000 0.434 188 L N 1.211 122.438 121.223 0.006 0.000 2.131 188 L HA -0.016 4.324 4.340 0.000 0.000 0.206 188 L C 2.219 179.130 176.870 0.068 0.000 1.087 188 L CA 1.538 56.378 54.840 0.000 0.000 0.767 188 L CB -0.286 41.811 42.059 0.063 0.000 0.917 188 L HN 0.054 nan 8.230 nan 0.000 0.441 189 K N -0.453 120.007 120.400 0.100 0.000 2.211 189 K HA -0.226 4.094 4.320 0.000 0.000 0.204 189 K C 2.111 178.768 176.600 0.095 0.000 1.047 189 K CA 1.333 57.695 56.287 0.125 0.000 0.935 189 K CB -0.133 32.415 32.500 0.080 0.000 0.728 189 K HN 0.265 nan 8.250 nan 0.000 0.452 190 K N 1.396 121.819 120.400 0.038 0.000 2.076 190 K HA -0.106 4.214 4.320 0.000 0.000 0.204 190 K C 1.630 178.218 176.600 -0.020 0.000 1.051 190 K CA 1.058 57.353 56.287 0.014 0.000 0.949 190 K CB 0.185 32.684 32.500 -0.001 0.000 0.726 190 K HN 0.136 nan 8.250 nan 0.000 0.443 191 E N -0.524 119.615 120.200 -0.100 0.000 2.267 191 E HA -0.188 4.162 4.350 0.000 0.000 0.197 191 E C 1.235 177.694 176.600 -0.236 0.000 0.998 191 E CA 1.161 57.435 56.400 -0.210 0.000 0.830 191 E CB 0.001 29.494 29.700 -0.346 0.000 0.751 191 E HN 0.455 nan 8.360 nan 0.000 0.491 192 Y N -0.506 119.798 120.300 0.007 0.000 2.457 192 Y HA 0.175 4.725 4.550 0.000 0.000 0.263 192 Y C 1.346 177.253 175.900 0.012 0.000 1.164 192 Y CA -0.003 58.102 58.100 0.009 0.000 1.274 192 Y CB 1.048 39.511 38.460 0.005 0.000 1.097 192 Y HN 0.022 nan 8.280 nan 0.000 0.523 193 G N 1.435 110.309 108.800 0.123 0.000 2.314 193 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 193 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 193 G C 0.131 175.085 174.900 0.089 0.000 1.059 193 G CA 0.349 45.499 45.100 0.084 0.000 0.982 193 G HN 0.418 nan 8.290 nan 0.000 0.505 194 I N 0.400 121.029 120.570 0.098 0.000 3.914 194 I HA 0.212 4.382 4.170 0.000 0.000 0.333 194 I C 1.909 178.061 176.117 0.058 0.000 1.449 194 I CA 0.680 62.028 61.300 0.080 0.000 1.135 194 I CB 0.479 38.533 38.000 0.090 0.000 1.073 194 I HN 0.141 nan 8.210 nan 0.000 0.401 195 S N 0.730 116.461 115.700 0.051 0.000 2.528 195 S HA -0.114 4.356 4.470 0.000 0.000 0.244 195 S C 0.733 175.351 174.600 0.030 0.000 0.982 195 S CA 0.422 58.644 58.200 0.037 0.000 0.953 195 S CB -0.762 62.457 63.200 0.031 0.000 0.754 195 S HN 0.590 nan 8.310 nan 0.000 0.529 196 E N 1.050 121.269 120.200 0.032 0.000 2.415 196 E HA 0.175 4.526 4.350 0.000 0.000 0.262 196 E C 0.416 177.030 176.600 0.024 0.000 1.038 196 E CA -0.055 56.361 56.400 0.027 0.000 0.921 196 E CB 0.391 30.109 29.700 0.030 0.000 0.950 196 E HN -0.053 nan 8.360 nan 0.000 0.438 197 S N 1.067 116.778 115.700 0.017 0.000 2.382 197 S HA -0.135 4.335 4.470 0.000 0.000 0.228 197 S C 0.373 174.980 174.600 0.011 0.000 1.027 197 S CA 1.495 59.703 58.200 0.014 0.000 0.991 197 S CB -0.057 63.148 63.200 0.008 0.000 0.823 197 S HN 0.563 nan 8.310 nan 0.000 0.469 198 E N -1.328 118.876 120.200 0.008 0.000 2.456 198 E HA 0.540 4.890 4.350 0.000 0.000 0.278 198 E C -1.305 175.298 176.600 0.005 0.000 1.034 198 E CA -0.566 55.833 56.400 -0.001 0.000 0.846 198 E CB 0.887 30.573 29.700 -0.023 0.000 1.460 198 E HN -0.157 nan 8.360 nan 0.000 0.463 199 K N -0.142 120.257 120.400 -0.002 0.000 3.252 199 K HA -0.066 4.254 4.320 0.000 0.000 0.263 199 K C -1.285 175.348 176.600 0.055 0.000 1.250 199 K CA 0.328 56.627 56.287 0.020 0.000 0.787 199 K CB -1.945 30.566 32.500 0.019 0.000 1.518 199 K HN 0.394 nan 8.250 nan 0.000 0.534 200 I N 1.553 122.145 120.570 0.037 0.000 2.363 200 I HA 0.134 4.304 4.170 0.000 0.000 0.292 200 I C 0.087 176.218 176.117 0.024 0.000 1.075 200 I CA -0.355 60.961 61.300 0.026 0.000 1.333 200 I CB 0.324 38.325 38.000 0.001 0.000 1.415 200 I HN 0.023 nan 8.210 nan 0.000 0.502 201 L N 7.946 129.185 121.223 0.027 0.000 2.305 201 L HA 0.456 4.796 4.340 0.000 0.000 0.281 201 L C -0.126 176.693 176.870 -0.086 0.000 1.085 201 L CA 0.184 55.027 54.840 0.004 0.000 0.813 201 L CB 0.934 43.033 42.059 0.066 0.000 1.157 201 L HN 0.483 nan 8.230 nan 0.000 0.436 202 I N 2.329 122.868 120.570 -0.052 0.000 2.530 202 I HA 0.390 4.560 4.170 0.000 0.000 0.297 202 I C -1.021 175.091 176.117 -0.008 0.000 1.011 202 I CA -0.570 60.688 61.300 -0.069 0.000 1.107 202 I CB 1.303 39.265 38.000 -0.063 0.000 1.285 202 I HN 0.728 nan 8.210 nan 0.000 0.436 203 H N 7.901 126.883 119.070 -0.147 0.000 2.538 203 H HA 0.348 4.904 4.556 0.000 0.000 0.239 203 H C -1.444 173.822 175.328 -0.105 0.000 1.401 203 H CA -0.584 55.394 56.048 -0.118 0.000 1.499 203 H CB 0.477 30.163 29.762 -0.126 0.000 1.624 203 H HN 0.446 nan 8.280 nan 0.000 0.524 204 I N 3.545 123.929 120.570 -0.309 0.000 2.396 204 I HA 0.413 4.583 4.170 0.000 0.000 0.289 204 I C -0.829 175.032 176.117 -0.427 0.000 1.056 204 I CA 0.979 62.089 61.300 -0.318 0.000 1.365 204 I CB -0.388 37.510 38.000 -0.171 0.000 1.407 204 I HN 0.728 nan 8.210 nan 0.000 0.509 205 S N 5.758 121.188 115.700 -0.449 0.000 2.636 205 S HA 0.181 4.651 4.470 0.000 0.000 0.266 205 S C -0.490 173.960 174.600 -0.250 0.000 1.116 205 S CA -0.801 57.193 58.200 -0.344 0.000 0.893 205 S CB 0.600 63.576 63.200 -0.373 0.000 1.171 205 S HN 0.756 nan 8.310 nan 0.000 0.482 206 N N -0.078 118.465 118.700 -0.262 0.000 2.326 206 N HA 0.216 4.956 4.740 0.000 0.000 0.239 206 N C 0.150 175.476 175.510 -0.306 0.000 1.301 206 N CA 0.314 53.066 53.050 -0.496 0.000 0.909 206 N CB 0.179 38.366 38.487 -0.500 0.000 1.156 206 N HN 0.553 nan 8.380 nan 0.000 0.462 207 F N -0.572 119.395 119.950 0.027 0.000 2.731 207 F HA 0.413 4.940 4.527 0.000 0.000 0.298 207 F C 1.034 176.882 175.800 0.079 0.000 1.106 207 F CA -0.627 57.418 58.000 0.076 0.000 1.329 207 F CB -0.167 38.870 39.000 0.062 0.000 1.100 207 F HN 0.015 nan 8.300 nan 0.000 0.592 208 R N 2.631 123.136 120.500 0.009 0.000 2.784 208 R HA 0.042 4.382 4.340 0.000 0.000 0.266 208 R C 1.553 177.903 176.300 0.082 0.000 1.044 208 R CA -0.113 56.038 56.100 0.085 0.000 1.151 208 R CB 0.480 30.773 30.300 -0.012 0.000 1.037 208 R HN 0.103 nan 8.270 nan 0.000 0.478 209 K N 1.743 122.195 120.400 0.087 0.000 2.280 209 K HA -0.109 4.211 4.320 0.000 0.000 0.202 209 K C 1.600 178.231 176.600 0.052 0.000 1.047 209 K CA 1.839 58.169 56.287 0.072 0.000 0.942 209 K CB -0.879 31.659 32.500 0.063 0.000 0.739 209 K HN 0.542 nan 8.250 nan 0.000 0.457 210 V N -0.913 119.026 119.914 0.041 0.000 2.970 210 V HA 0.019 4.139 4.120 0.000 0.000 0.260 210 V C 1.825 177.938 176.094 0.032 0.000 1.100 210 V CA 0.924 63.243 62.300 0.033 0.000 1.122 210 V CB -0.466 31.375 31.823 0.030 0.000 0.721 210 V HN 0.044 nan 8.190 nan 0.000 0.483 211 K N 0.198 120.620 120.400 0.036 0.000 2.439 211 K HA 0.071 4.391 4.320 0.000 0.000 0.197 211 K C 0.596 177.221 176.600 0.041 0.000 1.041 211 K CA 0.126 56.443 56.287 0.050 0.000 0.970 211 K CB -0.210 32.333 32.500 0.072 0.000 0.773 211 K HN 0.469 nan 8.250 nan 0.000 0.479 212 R N -0.106 120.412 120.500 0.031 0.000 3.422 212 R HA -0.132 4.208 4.340 0.000 0.000 0.267 212 R C 0.981 177.266 176.300 -0.025 0.000 1.074 212 R CA 0.413 56.517 56.100 0.007 0.000 0.718 212 R CB -2.988 27.309 30.300 -0.005 0.000 1.157 212 R HN 0.043 nan 8.270 nan 0.000 0.440 213 V N 0.036 119.955 119.914 0.009 0.000 2.594 213 V HA -0.331 3.789 4.120 0.000 0.000 0.253 213 V C 2.417 178.500 176.094 -0.018 0.000 1.069 213 V CA 2.298 64.588 62.300 -0.017 0.000 1.082 213 V CB -0.243 31.648 31.823 0.113 0.000 0.680 213 V HN 0.426 nan 8.190 nan 0.000 0.469 214 Q N 0.594 120.402 119.800 0.014 0.000 2.047 214 Q HA -0.288 4.052 4.340 0.000 0.000 0.211 214 Q C 2.007 178.006 176.000 -0.002 0.000 1.005 214 Q CA 2.332 58.145 55.803 0.017 0.000 0.866 214 Q CB -0.504 28.246 28.738 0.020 0.000 0.938 214 Q HN 0.600 nan 8.270 nan 0.000 0.414 215 D N -0.097 120.291 120.400 -0.020 0.000 2.144 215 D HA -0.107 4.533 4.640 0.000 0.000 0.199 215 D C 2.025 178.299 176.300 -0.044 0.000 0.984 215 D CA 1.054 55.039 54.000 -0.025 0.000 0.834 215 D CB -0.265 40.517 40.800 -0.030 0.000 0.955 215 D HN 0.107 nan 8.370 nan 0.000 0.465 216 V N 1.348 121.198 119.914 -0.107 0.000 2.332 216 V HA -0.228 3.892 4.120 0.000 0.000 0.248 216 V C 2.754 178.815 176.094 -0.055 0.000 1.055 216 V CA 1.836 64.036 62.300 -0.167 0.000 1.038 216 V CB -0.790 30.785 31.823 -0.415 0.000 0.651 216 V HN 0.191 nan 8.190 nan 0.000 0.450 217 V N -3.035 116.868 119.914 -0.019 0.000 2.535 217 V HA -0.119 4.001 4.120 0.000 0.000 0.246 217 V C 2.360 178.528 176.094 0.125 0.000 1.045 217 V CA 1.130 63.472 62.300 0.070 0.000 1.058 217 V CB -0.795 31.062 31.823 0.055 0.000 0.689 217 V HN 0.363 nan 8.190 nan 0.000 0.461 218 Q N 1.236 121.075 119.800 0.065 0.000 2.045 218 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 218 Q C 2.495 178.524 176.000 0.048 0.000 0.991 218 Q CA 2.635 58.468 55.803 0.050 0.000 0.851 218 Q CB -0.837 27.917 28.738 0.025 0.000 0.911 218 Q HN 0.743 nan 8.270 nan 0.000 0.418 219 A N -0.151 122.696 122.820 0.045 0.000 1.972 219 A HA -0.170 4.150 4.320 0.000 0.000 0.219 219 A C 1.906 179.531 177.584 0.068 0.000 1.169 219 A CA 1.211 53.270 52.037 0.037 0.000 0.635 219 A CB -0.808 18.207 19.000 0.026 0.000 0.810 219 A HN 0.416 nan 8.150 nan 0.000 0.446 220 F N 0.436 120.366 119.950 -0.034 0.000 2.325 220 F HA 0.104 4.631 4.527 0.000 0.000 0.299 220 F C 2.360 178.154 175.800 -0.010 0.000 1.090 220 F CA 0.842 58.826 58.000 -0.028 0.000 1.392 220 F CB -0.041 38.936 39.000 -0.039 0.000 1.053 220 F HN 0.255 nan 8.300 nan 0.000 0.521 221 A N 0.725 123.537 122.820 -0.014 0.000 1.873 221 A HA -0.168 4.152 4.320 0.000 0.000 0.215 221 A C 2.205 179.717 177.584 -0.121 0.000 1.186 221 A CA 1.662 53.655 52.037 -0.074 0.000 0.616 221 A CB -0.543 18.471 19.000 0.023 0.000 0.823 221 A HN 0.420 nan 8.150 nan 0.000 0.442 222 K N -0.450 119.903 120.400 -0.079 0.000 2.148 222 K HA 0.006 4.326 4.320 0.000 0.000 0.204 222 K C 1.777 178.309 176.600 -0.113 0.000 1.050 222 K CA 1.263 57.505 56.287 -0.076 0.000 0.942 222 K CB -0.316 32.158 32.500 -0.044 0.000 0.724 222 K HN 0.507 nan 8.250 nan 0.000 0.446 223 I N 0.544 121.021 120.570 -0.156 0.000 2.163 223 I HA -0.229 3.941 4.170 0.000 0.000 0.240 223 I C 2.269 178.229 176.117 -0.262 0.000 1.081 223 I CA 0.893 62.084 61.300 -0.183 0.000 1.353 223 I CB -0.127 37.777 38.000 -0.160 0.000 1.054 223 I HN -0.057 nan 8.210 nan 0.000 0.407 224 V N 1.103 120.747 119.914 -0.450 0.000 3.078 224 V HA -0.212 3.908 4.120 0.000 0.000 0.265 224 V C 2.550 178.517 176.094 -0.212 0.000 1.122 224 V CA 2.178 64.209 62.300 -0.448 0.000 1.141 224 V CB -0.794 30.598 31.823 -0.717 0.000 0.735 224 V HN 0.696 nan 8.190 nan 0.000 0.498 225 T N -2.398 112.059 114.554 -0.163 0.000 2.759 225 T HA -0.219 4.131 4.350 0.000 0.000 0.269 225 T C 1.517 176.166 174.700 -0.084 0.000 1.042 225 T CA 1.980 64.019 62.100 -0.101 0.000 1.140 225 T CB -0.253 68.565 68.868 -0.083 0.000 0.864 225 T HN 0.673 nan 8.240 nan 0.000 0.455 226 E N -0.061 120.084 120.200 -0.091 0.000 2.413 226 E HA 0.203 4.553 4.350 0.000 0.000 0.203 226 E C 1.291 177.858 176.600 -0.055 0.000 0.957 226 E CA 0.112 56.473 56.400 -0.065 0.000 0.950 226 E CB 0.900 30.566 29.700 -0.057 0.000 0.957 226 E HN 0.385 nan 8.360 nan 0.000 0.497 227 V N 1.807 121.682 119.914 -0.065 0.000 3.380 227 V HA -0.032 4.088 4.120 0.000 0.000 0.307 227 V C -0.163 175.915 176.094 -0.027 0.000 1.434 227 V CA 0.343 62.619 62.300 -0.041 0.000 1.075 227 V CB -0.123 31.680 31.823 -0.032 0.000 0.954 227 V HN 0.340 nan 8.190 nan 0.000 0.444 228 D N 0.573 120.954 120.400 -0.033 0.000 2.746 228 D HA -0.188 4.452 4.640 0.000 0.000 0.241 228 D C -0.186 176.128 176.300 0.023 0.000 1.140 228 D CA 0.998 54.995 54.000 -0.005 0.000 0.707 228 D CB -1.162 39.640 40.800 0.003 0.000 1.034 228 D HN 0.593 nan 8.370 nan 0.000 0.423 229 A N 0.580 123.419 122.820 0.032 0.000 2.242 229 A HA 0.712 5.032 4.320 0.000 0.000 0.304 229 A C 0.362 178.111 177.584 0.274 0.000 1.100 229 A CA -0.484 51.640 52.037 0.145 0.000 0.860 229 A CB 1.001 20.110 19.000 0.182 0.000 1.168 229 A HN 0.249 nan 8.150 nan 0.000 0.503 230 K N 0.630 121.207 120.400 0.294 0.000 2.601 230 K HA 0.300 4.620 4.320 0.000 0.000 0.249 230 K C -1.827 174.726 176.600 -0.077 0.000 0.966 230 K CA -0.552 55.849 56.287 0.189 0.000 0.827 230 K CB 1.698 34.236 32.500 0.063 0.000 1.178 230 K HN 0.540 nan 8.250 nan 0.000 0.437 231 L N 3.822 124.714 121.223 -0.553 0.000 2.319 231 L HA 0.278 4.618 4.340 0.000 0.000 0.280 231 L C -0.947 175.635 176.870 -0.480 0.000 1.099 231 L CA -0.192 54.130 54.840 -0.863 0.000 0.828 231 L CB 0.270 41.332 42.059 -1.661 0.000 1.150 231 L HN 0.424 nan 8.230 nan 0.000 0.442 232 L N 6.770 127.782 121.223 -0.352 0.000 2.297 232 L HA 0.423 4.763 4.340 0.000 0.000 0.277 232 L C -0.507 176.201 176.870 -0.271 0.000 1.040 232 L CA 0.222 54.883 54.840 -0.300 0.000 0.867 232 L CB 0.869 42.779 42.059 -0.248 0.000 1.244 232 L HN 0.537 nan 8.230 nan 0.000 0.433 233 L N 3.987 125.013 121.223 -0.329 0.000 2.292 233 L HA 0.571 4.911 4.340 0.000 0.000 0.284 233 L C -0.501 176.264 176.870 -0.175 0.000 1.065 233 L CA -0.620 54.057 54.840 -0.271 0.000 0.806 233 L CB 1.389 43.169 42.059 -0.466 0.000 1.175 233 L HN 0.170 nan 8.230 nan 0.000 0.431 234 V N 2.363 122.191 119.914 -0.142 0.000 2.483 234 V HA 0.881 5.001 4.120 0.000 0.000 0.297 234 V C 0.191 176.245 176.094 -0.066 0.000 1.027 234 V CA -0.476 61.762 62.300 -0.103 0.000 0.855 234 V CB 1.319 33.065 31.823 -0.129 0.000 0.995 234 V HN 0.999 nan 8.190 nan 0.000 0.424 235 G N 3.718 112.510 108.800 -0.013 0.000 2.640 235 G HA2 0.254 4.215 3.960 0.000 0.000 0.686 235 G HA3 0.254 4.215 3.960 0.000 0.000 0.686 235 G C -1.499 173.438 174.900 0.062 0.000 1.229 235 G CA -0.267 44.860 45.100 0.045 0.000 0.796 235 G HN 1.037 nan 8.290 nan 0.000 0.654 236 D N 0.581 120.921 120.400 -0.100 0.000 2.732 236 D HA 0.865 5.506 4.640 0.000 0.000 0.229 236 D C 0.526 176.382 176.300 -0.741 0.000 1.152 236 D CA 0.225 53.952 54.000 -0.455 0.000 0.854 236 D CB 1.764 41.849 40.800 -1.192 0.000 1.590 236 D HN 1.872 nan 8.370 nan 0.000 0.468 237 G N 0.667 109.186 108.800 -0.469 0.000 2.435 237 G HA2 0.274 4.234 3.960 0.000 0.000 0.228 237 G HA3 0.274 4.234 3.960 0.000 0.000 0.228 237 G C -2.346 172.531 174.900 -0.038 0.000 1.198 237 G CA -0.431 44.255 45.100 -0.690 0.000 0.948 237 G HN 0.349 nan 8.290 nan 0.000 0.487 238 P HA -0.055 nan 4.420 nan 0.000 0.215 238 P C 1.324 178.712 177.300 0.147 0.000 1.163 238 P CA 1.523 64.693 63.100 0.117 0.000 0.894 238 P CB 0.216 32.007 31.700 0.152 0.000 0.791 239 E N -2.087 118.236 120.200 0.205 0.000 2.481 239 E HA -0.046 4.304 4.350 0.000 0.000 0.195 239 E C 1.608 178.323 176.600 0.192 0.000 1.047 239 E CA 0.047 56.549 56.400 0.171 0.000 0.867 239 E CB -0.845 28.954 29.700 0.165 0.000 0.858 239 E HN 0.268 nan 8.360 nan 0.000 0.513 240 F N 1.434 121.441 119.950 0.094 0.000 2.063 240 F HA -0.362 4.165 4.527 0.000 0.000 0.298 240 F C 2.137 177.952 175.800 0.025 0.000 1.109 240 F CA 1.564 59.619 58.000 0.093 0.000 1.212 240 F CB -0.595 38.424 39.000 0.031 0.000 0.973 240 F HN 0.035 nan 8.300 nan 0.000 0.480 241 C N -0.014 119.199 119.300 -0.145 0.000 2.436 241 C HA -0.191 4.269 4.460 0.000 0.000 0.277 241 C C 2.698 177.562 174.990 -0.210 0.000 1.241 241 C CA 1.794 60.646 59.018 -0.276 0.000 1.721 241 C CB -1.495 26.185 27.740 -0.100 0.000 2.043 241 C HN 0.607 nan 8.230 nan 0.000 0.472 242 T N 1.781 116.288 114.554 -0.078 0.000 2.685 242 T HA -0.168 4.183 4.350 0.000 0.000 0.268 242 T C 1.583 176.262 174.700 -0.037 0.000 1.034 242 T CA 1.557 63.634 62.100 -0.039 0.000 1.149 242 T CB -0.260 68.615 68.868 0.012 0.000 0.860 242 T HN 0.324 nan 8.240 nan 0.000 0.449 243 I N 0.639 121.201 120.570 -0.013 0.000 2.353 243 I HA 0.024 4.194 4.170 0.000 0.000 0.248 243 I C 2.267 178.403 176.117 0.032 0.000 1.119 243 I CA 0.592 61.934 61.300 0.071 0.000 1.417 243 I CB -1.444 36.677 38.000 0.201 0.000 1.078 243 I HN 0.207 nan 8.210 nan 0.000 0.421 244 L N 1.069 122.106 121.223 -0.310 0.000 2.127 244 L HA -0.233 4.107 4.340 0.000 0.000 0.211 244 L C 2.449 179.122 176.870 -0.328 0.000 1.089 244 L CA 1.855 56.265 54.840 -0.716 0.000 0.757 244 L CB -0.858 40.541 42.059 -1.101 0.000 0.899 244 L HN 0.239 nan 8.230 nan 0.000 0.434 245 Q N -0.861 118.821 119.800 -0.197 0.000 2.033 245 Q HA -0.156 4.184 4.340 0.000 0.000 0.196 245 Q C 2.112 178.089 176.000 -0.038 0.000 0.970 245 Q CA 1.840 57.578 55.803 -0.107 0.000 0.828 245 Q CB -0.768 27.920 28.738 -0.084 0.000 0.895 245 Q HN 0.423 nan 8.270 nan 0.000 0.440 246 L N 0.183 121.404 121.223 -0.004 0.000 2.051 246 L HA -0.149 4.191 4.340 0.000 0.000 0.214 246 L C 2.401 179.305 176.870 0.056 0.000 1.076 246 L CA 2.093 56.952 54.840 0.031 0.000 0.758 246 L CB -1.184 40.902 42.059 0.046 0.000 0.890 246 L HN 0.299 nan 8.230 nan 0.000 0.433 247 V N -0.803 119.164 119.914 0.089 0.000 2.392 247 V HA -0.336 3.784 4.120 0.000 0.000 0.249 247 V C 2.585 178.722 176.094 0.071 0.000 1.059 247 V CA 2.192 64.562 62.300 0.117 0.000 1.051 247 V CB -0.375 31.578 31.823 0.217 0.000 0.658 247 V HN 0.607 nan 8.190 nan 0.000 0.455 248 K N 0.410 120.829 120.400 0.031 0.000 2.009 248 K HA -0.166 4.154 4.320 0.000 0.000 0.210 248 K C 1.799 178.417 176.600 0.029 0.000 1.049 248 K CA 1.854 58.147 56.287 0.010 0.000 0.929 248 K CB -0.478 32.008 32.500 -0.023 0.000 0.714 248 K HN 0.476 nan 8.250 nan 0.000 0.440 249 N N 0.716 119.432 118.700 0.027 0.000 2.635 249 N HA -0.111 4.629 4.740 0.000 0.000 0.191 249 N C 0.779 176.322 175.510 0.056 0.000 1.155 249 N CA 0.871 53.941 53.050 0.034 0.000 0.927 249 N CB 0.090 38.591 38.487 0.023 0.000 0.976 249 N HN 0.072 nan 8.380 nan 0.000 0.448 250 L N -0.557 120.711 121.223 0.076 0.000 2.766 250 L HA 0.135 4.475 4.340 0.000 0.000 0.242 250 L C 0.980 177.965 176.870 0.191 0.000 1.136 250 L CA 0.111 55.015 54.840 0.106 0.000 0.933 250 L CB -0.645 41.472 42.059 0.096 0.000 1.241 250 L HN 0.360 nan 8.230 nan 0.000 0.522 251 H N 0.513 119.601 119.070 0.031 0.000 3.395 251 H HA -0.213 4.343 4.556 0.000 0.000 0.222 251 H C 0.582 175.937 175.328 0.044 0.000 1.099 251 H CA 1.478 57.543 56.048 0.029 0.000 1.182 251 H CB -1.347 28.424 29.762 0.016 0.000 1.188 251 H HN 0.483 nan 8.280 nan 0.000 0.317 252 I N -1.475 118.985 120.570 -0.183 0.000 3.858 252 I HA 0.217 4.387 4.170 0.000 0.000 0.325 252 I C 1.595 177.664 176.117 -0.080 0.000 1.403 252 I CA -0.145 61.057 61.300 -0.164 0.000 1.169 252 I CB 0.034 38.096 38.000 0.103 0.000 1.077 252 I HN 0.061 nan 8.210 nan 0.000 0.403 253 E N 2.560 122.692 120.200 -0.114 0.000 2.130 253 E HA -0.236 4.114 4.350 0.000 0.000 0.196 253 E C 1.235 177.830 176.600 -0.009 0.000 0.998 253 E CA 1.755 58.140 56.400 -0.024 0.000 0.806 253 E CB -0.092 29.586 29.700 -0.036 0.000 0.738 253 E HN 0.731 nan 8.360 nan 0.000 0.459 254 D N -0.340 120.021 120.400 -0.064 0.000 2.328 254 D HA -0.058 4.582 4.640 0.000 0.000 0.226 254 D C 1.184 177.495 176.300 0.018 0.000 1.066 254 D CA 0.206 54.196 54.000 -0.017 0.000 0.861 254 D CB 0.121 40.904 40.800 -0.028 0.000 0.912 254 D HN 0.153 nan 8.370 nan 0.000 0.521 255 R N -0.344 120.180 120.500 0.040 0.000 2.435 255 R HA 0.227 4.567 4.340 0.000 0.000 0.221 255 R C 0.132 176.481 176.300 0.080 0.000 0.885 255 R CA -0.111 56.055 56.100 0.110 0.000 1.018 255 R CB 1.429 31.849 30.300 0.198 0.000 1.259 255 R HN -0.024 nan 8.270 nan 0.000 0.597 256 V N 2.795 122.732 119.914 0.038 0.000 2.394 256 V HA 0.276 4.396 4.120 0.000 0.000 0.282 256 V C -0.618 175.445 176.094 -0.051 0.000 1.031 256 V CA -0.591 61.651 62.300 -0.097 0.000 0.881 256 V CB 1.609 33.390 31.823 -0.069 0.000 0.982 256 V HN 0.048 nan 8.190 nan 0.000 0.451 257 L N 5.685 126.808 121.223 -0.166 0.000 2.295 257 L HA 0.477 4.817 4.340 0.000 0.000 0.281 257 L C -0.305 176.492 176.870 -0.122 0.000 1.018 257 L CA 0.165 54.957 54.840 -0.080 0.000 0.841 257 L CB 0.802 42.768 42.059 -0.155 0.000 1.218 257 L HN 0.452 nan 8.230 nan 0.000 0.424 258 F N 4.084 124.034 119.950 -0.001 0.000 2.679 258 F HA 0.089 4.616 4.527 0.000 0.000 0.351 258 F C 1.227 177.081 175.800 0.090 0.000 1.279 258 F CA -0.194 57.855 58.000 0.081 0.000 1.227 258 F CB 0.178 39.266 39.000 0.146 0.000 1.623 258 F HN 0.443 nan 8.300 nan 0.000 0.666 259 L N 1.806 123.080 121.223 0.085 0.000 2.265 259 L HA 0.001 4.341 4.340 0.000 0.000 0.215 259 L C 1.947 178.854 176.870 0.062 0.000 1.117 259 L CA 1.210 56.080 54.840 0.051 0.000 0.782 259 L CB -1.351 40.669 42.059 -0.065 0.000 0.914 259 L HN 0.690 nan 8.230 nan 0.000 0.441 260 G N -0.772 108.082 108.800 0.090 0.000 2.582 260 G HA2 -0.332 3.628 3.960 0.000 0.000 0.288 260 G HA3 -0.332 3.628 3.960 0.000 0.000 0.288 260 G C 0.162 175.014 174.900 -0.079 0.000 1.247 260 G CA -0.189 44.881 45.100 -0.050 0.000 0.972 260 G HN 0.128 nan 8.290 nan 0.000 0.557 261 K N 0.985 121.308 120.400 -0.129 0.000 2.489 261 K HA 0.337 4.657 4.320 0.000 0.000 0.278 261 K C 0.327 176.883 176.600 -0.073 0.000 1.000 261 K CA 0.632 56.859 56.287 -0.100 0.000 1.012 261 K CB 1.217 33.644 32.500 -0.121 0.000 0.903 261 K HN 0.612 nan 8.250 nan 0.000 0.485 262 Q N 0.965 120.720 119.800 -0.075 0.000 2.377 262 Q HA 0.224 4.564 4.340 0.000 0.000 0.279 262 Q C -0.490 175.452 176.000 -0.096 0.000 1.049 262 Q CA -0.379 55.383 55.803 -0.069 0.000 0.825 262 Q CB 1.764 30.469 28.738 -0.055 0.000 1.401 262 Q HN 0.430 nan 8.270 nan 0.000 0.404 263 D N 0.202 120.543 120.400 -0.098 0.000 2.490 263 D HA 0.019 4.659 4.640 0.000 0.000 0.244 263 D C -0.149 176.074 176.300 -0.128 0.000 0.979 263 D CA 0.313 54.228 54.000 -0.141 0.000 0.924 263 D CB 0.475 41.194 40.800 -0.134 0.000 1.075 263 D HN 0.308 nan 8.370 nan 0.000 0.488 264 N N 1.928 120.576 118.700 -0.086 0.000 2.807 264 N HA 0.008 4.748 4.740 0.000 0.000 0.259 264 N C 0.790 176.266 175.510 -0.057 0.000 1.149 264 N CA -0.002 53.002 53.050 -0.077 0.000 1.042 264 N CB 0.945 39.397 38.487 -0.059 0.000 1.367 264 N HN -0.126 nan 8.380 nan 0.000 0.516 265 V N 2.861 122.745 119.914 -0.050 0.000 2.809 265 V HA -0.089 4.031 4.120 0.000 0.000 0.256 265 V C 1.966 178.083 176.094 0.038 0.000 1.080 265 V CA 1.880 64.177 62.300 -0.005 0.000 1.102 265 V CB -0.334 31.503 31.823 0.023 0.000 0.705 265 V HN 0.607 nan 8.190 nan 0.000 0.475 266 A N -0.028 122.783 122.820 -0.015 0.000 1.865 266 A HA -0.193 4.127 4.320 0.000 0.000 0.217 266 A C 2.094 179.632 177.584 -0.076 0.000 1.191 266 A CA 1.835 53.827 52.037 -0.074 0.000 0.623 266 A CB -0.544 18.256 19.000 -0.333 0.000 0.826 266 A HN 0.605 nan 8.150 nan 0.000 0.444 267 E N 0.305 120.458 120.200 -0.079 0.000 2.023 267 E HA -0.207 4.143 4.350 0.000 0.000 0.196 267 E C 2.123 178.715 176.600 -0.013 0.000 1.003 267 E CA 1.402 57.774 56.400 -0.046 0.000 0.809 267 E CB -0.707 28.983 29.700 -0.018 0.000 0.755 267 E HN 0.676 nan 8.360 nan 0.000 0.449 268 L N 0.586 121.804 121.223 -0.008 0.000 2.079 268 L HA -0.197 4.143 4.340 0.000 0.000 0.210 268 L C 2.739 179.598 176.870 -0.019 0.000 1.081 268 L CA 0.912 55.742 54.840 -0.017 0.000 0.752 268 L CB -0.536 41.496 42.059 -0.045 0.000 0.896 268 L HN 0.093 nan 8.230 nan 0.000 0.433 269 L N -0.252 120.968 121.223 -0.005 0.000 2.056 269 L HA -0.134 4.206 4.340 0.000 0.000 0.207 269 L C 2.702 179.578 176.870 0.011 0.000 1.078 269 L CA 0.972 55.814 54.840 0.003 0.000 0.749 269 L CB -0.568 41.508 42.059 0.029 0.000 0.901 269 L HN 0.230 nan 8.230 nan 0.000 0.433 270 A N 0.224 123.046 122.820 0.004 0.000 2.259 270 A HA -0.151 4.169 4.320 0.000 0.000 0.212 270 A C 1.895 179.496 177.584 0.029 0.000 1.178 270 A CA 1.467 53.510 52.037 0.009 0.000 0.734 270 A CB -0.552 18.427 19.000 -0.034 0.000 0.774 270 A HN 0.640 nan 8.150 nan 0.000 0.481 271 M N -2.798 116.816 119.600 0.023 0.000 2.416 271 M HA 0.383 4.863 4.480 0.000 0.000 0.337 271 M C -0.409 175.904 176.300 0.022 0.000 1.074 271 M CA -0.142 55.176 55.300 0.030 0.000 0.968 271 M CB 0.632 33.253 32.600 0.036 0.000 1.472 271 M HN -0.016 nan 8.290 nan 0.000 0.539 272 S N 0.977 116.689 115.700 0.020 0.000 2.608 272 S HA 0.372 4.842 4.470 0.000 0.000 0.291 272 S C -0.405 174.227 174.600 0.054 0.000 1.146 272 S CA -0.655 57.557 58.200 0.020 0.000 1.043 272 S CB 1.833 65.033 63.200 0.000 0.000 1.037 272 S HN 0.299 nan 8.310 nan 0.000 0.520 273 D N 0.143 120.585 120.400 0.070 0.000 2.525 273 D HA 0.236 4.876 4.640 0.000 0.000 0.248 273 D C -0.422 176.018 176.300 0.234 0.000 1.000 273 D CA 0.195 54.285 54.000 0.149 0.000 0.923 273 D CB 0.279 41.109 40.800 0.049 0.000 1.101 273 D HN 0.214 nan 8.370 nan 0.000 0.493 274 L N 1.033 122.334 121.223 0.131 0.000 2.446 274 L HA 0.444 4.784 4.340 0.000 0.000 0.268 274 L C -1.333 175.568 176.870 0.051 0.000 0.975 274 L CA -0.626 54.276 54.840 0.105 0.000 0.848 274 L CB 1.565 43.700 42.059 0.125 0.000 1.225 274 L HN -0.088 nan 8.230 nan 0.000 0.410 275 M N 5.202 124.816 119.600 0.022 0.000 2.249 275 M HA 0.587 5.067 4.480 0.000 0.000 0.351 275 M C -1.653 174.658 176.300 0.019 0.000 1.180 275 M CA 0.032 55.337 55.300 0.008 0.000 1.127 275 M CB 0.750 33.337 32.600 -0.021 0.000 1.546 275 M HN 0.607 nan 8.290 nan 0.000 0.461 276 L N 5.164 126.407 121.223 0.034 0.000 2.362 276 L HA 0.694 5.034 4.340 0.000 0.000 0.271 276 L C -1.452 175.457 176.870 0.065 0.000 1.002 276 L CA -0.983 53.870 54.840 0.023 0.000 0.818 276 L CB 2.057 44.103 42.059 -0.022 0.000 1.298 276 L HN 0.662 nan 8.230 nan 0.000 0.420 277 L N 4.052 125.291 121.223 0.027 0.000 2.482 277 L HA 0.456 4.796 4.340 0.000 0.000 0.269 277 L C -0.769 176.097 176.870 -0.006 0.000 0.967 277 L CA 0.165 55.035 54.840 0.049 0.000 0.851 277 L CB 1.638 43.729 42.059 0.053 0.000 1.242 277 L HN 0.526 nan 8.230 nan 0.000 0.404 278 L N 3.131 124.329 121.223 -0.042 0.000 3.202 278 L HA 0.353 4.693 4.340 0.000 0.000 0.278 278 L C 0.437 177.298 176.870 -0.014 0.000 1.268 278 L CA -0.262 54.554 54.840 -0.039 0.000 1.034 278 L CB 0.577 42.594 42.059 -0.070 0.000 1.407 278 L HN 0.538 nan 8.230 nan 0.000 0.581 279 S N 0.993 116.700 115.700 0.012 0.000 2.558 279 S HA -0.061 4.409 4.470 0.000 0.000 0.293 279 S C 1.360 175.973 174.600 0.022 0.000 1.292 279 S CA 0.012 58.227 58.200 0.025 0.000 1.063 279 S CB 0.757 63.980 63.200 0.038 0.000 0.831 279 S HN 0.554 nan 8.310 nan 0.000 0.499 280 E N 1.457 121.671 120.200 0.023 0.000 2.371 280 E HA 0.069 4.419 4.350 0.000 0.000 0.194 280 E C 0.435 177.053 176.600 0.031 0.000 1.012 280 E CA 0.478 56.892 56.400 0.024 0.000 0.860 280 E CB 0.276 29.989 29.700 0.023 0.000 0.811 280 E HN 0.479 nan 8.360 nan 0.000 0.502 281 K N 0.344 120.766 120.400 0.036 0.000 2.571 281 K HA 0.253 4.573 4.320 0.000 0.000 0.252 281 K C -1.949 174.681 176.600 0.050 0.000 0.956 281 K CA -0.450 55.864 56.287 0.044 0.000 0.822 281 K CB 2.061 34.587 32.500 0.043 0.000 1.286 281 K HN 0.025 nan 8.250 nan 0.000 0.439 282 E N 0.811 121.048 120.200 0.061 0.000 2.423 282 E HA 0.394 4.744 4.350 0.000 0.000 0.280 282 E C -1.301 175.361 176.600 0.102 0.000 1.030 282 E CA -0.465 55.981 56.400 0.076 0.000 0.812 282 E CB 1.713 31.450 29.700 0.062 0.000 1.313 282 E HN 0.371 nan 8.360 nan 0.000 0.456 283 S N 1.317 117.106 115.700 0.148 0.000 2.780 283 S HA 0.423 4.893 4.470 0.000 0.000 0.248 283 S C -0.030 174.768 174.600 0.331 0.000 1.036 283 S CA 0.026 58.345 58.200 0.198 0.000 1.061 283 S CB 0.392 63.705 63.200 0.188 0.000 1.037 283 S HN 0.501 nan 8.310 nan 0.000 0.584 284 F N 0.709 120.712 119.950 0.088 0.000 1.892 284 F HA 0.322 4.849 4.527 0.000 0.000 0.245 284 F C -0.166 175.652 175.800 0.031 0.000 1.295 284 F CA 0.940 58.989 58.000 0.083 0.000 1.137 284 F CB -0.477 38.612 39.000 0.148 0.000 2.160 284 F HN 0.446 nan 8.300 nan 0.000 0.099 285 G N 2.479 111.581 108.800 0.505 0.000 3.429 285 G HA2 -0.088 3.872 3.960 0.000 0.000 0.605 285 G HA3 -0.088 3.872 3.960 0.000 0.000 0.605 285 G C -0.095 174.975 174.900 0.284 0.000 0.973 285 G CA -0.147 45.107 45.100 0.257 0.000 0.774 285 G HN 0.860 nan 8.290 nan 0.000 0.422 286 L N 3.564 124.938 121.223 0.253 0.000 2.056 286 L HA -0.050 4.290 4.340 0.000 0.000 0.207 286 L C 3.282 180.144 176.870 -0.013 0.000 1.078 286 L CA 2.043 56.980 54.840 0.162 0.000 0.749 286 L CB -1.270 40.832 42.059 0.072 0.000 0.901 286 L HN 1.266 nan 8.230 nan 0.000 0.433 287 V N -2.238 117.659 119.914 -0.028 0.000 2.467 287 V HA -0.368 3.752 4.120 0.000 0.000 0.266 287 V C 2.229 178.250 176.094 -0.121 0.000 1.124 287 V CA 2.071 64.320 62.300 -0.086 0.000 1.121 287 V CB -1.232 30.543 31.823 -0.080 0.000 0.695 287 V HN 0.485 nan 8.190 nan 0.000 0.466 288 L N -1.310 119.838 121.223 -0.126 0.000 2.023 288 L HA -0.035 4.305 4.340 0.000 0.000 0.205 288 L C 2.557 179.284 176.870 -0.239 0.000 1.073 288 L CA 1.650 56.381 54.840 -0.181 0.000 0.745 288 L CB -0.525 41.398 42.059 -0.227 0.000 0.900 288 L HN 0.341 nan 8.230 nan 0.000 0.435 289 L N -0.114 120.954 121.223 -0.257 0.000 2.141 289 L HA -0.170 4.170 4.340 0.000 0.000 0.209 289 L C 2.521 179.210 176.870 -0.302 0.000 1.094 289 L CA 1.615 56.279 54.840 -0.292 0.000 0.763 289 L CB -0.427 41.504 42.059 -0.214 0.000 0.908 289 L HN 0.222 nan 8.230 nan 0.000 0.437 290 E N -0.771 119.214 120.200 -0.357 0.000 2.072 290 E HA -0.209 4.141 4.350 0.000 0.000 0.191 290 E C 2.139 178.428 176.600 -0.517 0.000 0.985 290 E CA 1.082 57.074 56.400 -0.679 0.000 0.801 290 E CB -0.261 29.072 29.700 -0.612 0.000 0.750 290 E HN 0.605 nan 8.360 nan 0.000 0.452 291 A N 1.772 124.418 122.820 -0.289 0.000 1.832 291 A HA -0.177 4.144 4.320 0.000 0.000 0.214 291 A C 2.269 179.753 177.584 -0.167 0.000 1.200 291 A CA 1.433 53.362 52.037 -0.180 0.000 0.610 291 A CB -0.622 18.298 19.000 -0.133 0.000 0.842 291 A HN 0.098 nan 8.150 nan 0.000 0.444 292 M N -0.196 119.288 119.600 -0.194 0.000 2.143 292 M HA -0.244 4.236 4.480 0.000 0.000 0.258 292 M C 2.386 178.568 176.300 -0.197 0.000 1.071 292 M CA 1.507 56.691 55.300 -0.194 0.000 1.088 292 M CB -0.538 31.926 32.600 -0.226 0.000 1.360 292 M HN 0.504 nan 8.290 nan 0.000 0.404 293 A N -0.053 122.643 122.820 -0.206 0.000 2.032 293 A HA -0.200 4.120 4.320 0.000 0.000 0.221 293 A C 2.118 179.704 177.584 0.003 0.000 1.165 293 A CA 1.838 53.795 52.037 -0.133 0.000 0.645 293 A CB -1.032 17.909 19.000 -0.098 0.000 0.807 293 A HN 0.812 nan 8.150 nan 0.000 0.453 294 C N -4.577 114.725 119.300 0.003 0.000 3.038 294 C HA 0.672 5.133 4.460 0.000 0.000 0.279 294 C C 1.721 176.739 174.990 0.048 0.000 1.276 294 C CA 0.124 59.192 59.018 0.083 0.000 1.697 294 C CB -0.182 27.625 27.740 0.111 0.000 2.032 294 C HN 1.255 nan 8.230 nan 0.000 0.636 295 G N 0.703 109.493 108.800 -0.017 0.000 2.699 295 G HA2 -0.153 3.807 3.960 0.000 0.000 0.198 295 G HA3 -0.153 3.807 3.960 0.000 0.000 0.198 295 G C -0.105 174.760 174.900 -0.059 0.000 1.033 295 G CA -0.005 45.081 45.100 -0.023 0.000 0.728 295 G HN 0.638 nan 8.290 nan 0.000 0.484 296 V N 3.786 123.677 119.914 -0.038 0.000 2.486 296 V HA 0.283 4.403 4.120 0.000 0.000 0.290 296 V C -1.641 174.393 176.094 -0.100 0.000 0.991 296 V CA -0.020 62.255 62.300 -0.042 0.000 1.142 296 V CB 0.317 32.125 31.823 -0.024 0.000 0.926 296 V HN 0.302 nan 8.190 nan 0.000 0.472 297 P HA 0.338 nan 4.420 nan 0.000 0.279 297 P C -0.636 176.610 177.300 -0.091 0.000 1.239 297 P CA -0.451 62.553 63.100 -0.161 0.000 0.789 297 P CB 0.690 32.241 31.700 -0.250 0.000 0.933 298 C N 3.598 122.839 119.300 -0.097 0.000 2.376 298 C HA 0.558 5.018 4.460 0.000 0.000 0.335 298 C C 0.410 175.387 174.990 -0.021 0.000 1.229 298 C CA -0.443 58.538 59.018 -0.061 0.000 1.867 298 C CB 0.148 27.832 27.740 -0.094 0.000 2.319 298 C HN 0.468 nan 8.230 nan 0.000 0.515 299 I N 2.839 123.418 120.570 0.016 0.000 2.390 299 I HA 0.527 4.698 4.170 0.000 0.000 0.283 299 I C 0.620 176.751 176.117 0.023 0.000 1.016 299 I CA 0.327 61.657 61.300 0.050 0.000 1.151 299 I CB 0.954 38.994 38.000 0.067 0.000 1.293 299 I HN 0.838 nan 8.210 nan 0.000 0.458 300 G N 3.253 112.065 108.800 0.020 0.000 2.473 300 G HA2 0.612 4.572 3.960 0.000 0.000 0.321 300 G HA3 0.612 4.572 3.960 0.000 0.000 0.321 300 G C -0.250 174.666 174.900 0.026 0.000 1.200 300 G CA -0.509 44.597 45.100 0.009 0.000 0.963 300 G HN 0.489 nan 8.290 nan 0.000 0.483 301 T N -1.446 113.119 114.554 0.017 0.000 2.900 301 T HA 0.163 4.513 4.350 0.000 0.000 0.307 301 T C 1.252 175.969 174.700 0.028 0.000 1.065 301 T CA -0.506 61.608 62.100 0.024 0.000 1.105 301 T CB 1.656 70.533 68.868 0.015 0.000 0.979 301 T HN 0.583 nan 8.240 nan 0.000 0.544 302 R N 0.800 121.320 120.500 0.033 0.000 2.346 302 R HA 0.099 4.439 4.340 0.000 0.000 0.199 302 R C 0.854 177.169 176.300 0.025 0.000 1.015 302 R CA -0.149 55.969 56.100 0.031 0.000 1.058 302 R CB -0.721 29.597 30.300 0.030 0.000 0.921 302 R HN 0.720 nan 8.270 nan 0.000 0.475 303 V N -2.674 117.256 119.914 0.026 0.000 3.546 303 V HA 0.481 4.601 4.120 0.000 0.000 0.296 303 V C 1.436 177.554 176.094 0.041 0.000 1.082 303 V CA -0.313 62.007 62.300 0.032 0.000 1.086 303 V CB 0.364 32.206 31.823 0.033 0.000 1.174 303 V HN 0.407 nan 8.190 nan 0.000 0.464 304 G N 1.018 109.850 108.800 0.053 0.000 2.684 304 G HA2 -0.203 3.757 3.960 0.000 0.000 0.332 304 G HA3 -0.203 3.757 3.960 0.000 0.000 0.332 304 G C 0.839 175.790 174.900 0.085 0.000 1.306 304 G CA 0.683 45.827 45.100 0.073 0.000 1.002 304 G HN 2.218 nan 8.290 nan 0.000 0.545 305 G N -0.780 108.083 108.800 0.104 0.000 3.707 305 G HA2 0.484 4.444 3.960 0.000 0.000 0.286 305 G HA3 0.484 4.444 3.960 0.000 0.000 0.286 305 G C 1.299 176.201 174.900 0.004 0.000 1.112 305 G CA 0.619 45.789 45.100 0.117 0.000 0.861 305 G HN 0.502 nan 8.290 nan 0.000 0.534 306 I N 1.312 121.871 120.570 -0.018 0.000 2.252 306 I HA -0.024 4.147 4.170 0.000 0.000 0.245 306 I C -0.497 175.573 176.117 -0.078 0.000 1.102 306 I CA 0.802 62.055 61.300 -0.079 0.000 1.385 306 I CB -1.527 36.450 38.000 -0.038 0.000 1.064 306 I HN 0.027 nan 8.210 nan 0.000 0.414 307 P HA -0.121 nan 4.420 nan 0.000 0.228 307 P C 1.284 178.570 177.300 -0.023 0.000 1.151 307 P CA 1.204 64.296 63.100 -0.013 0.000 0.770 307 P CB -0.059 31.646 31.700 0.009 0.000 0.786 308 E N -1.085 119.096 120.200 -0.031 0.000 2.170 308 E HA -0.037 4.313 4.350 0.000 0.000 0.191 308 E C 1.639 178.216 176.600 -0.038 0.000 0.981 308 E CA 0.717 57.104 56.400 -0.022 0.000 0.830 308 E CB -0.127 29.626 29.700 0.089 0.000 0.775 308 E HN 0.118 nan 8.360 nan 0.000 0.470 309 V N 1.235 121.039 119.914 -0.184 0.000 2.492 309 V HA 0.019 4.139 4.120 0.000 0.000 0.241 309 V C 1.144 177.116 176.094 -0.203 0.000 1.041 309 V CA 0.546 62.660 62.300 -0.309 0.000 1.057 309 V CB 0.039 31.438 31.823 -0.708 0.000 0.711 309 V HN 0.127 nan 8.190 nan 0.000 0.468 310 I N 1.720 122.186 120.570 -0.174 0.000 2.322 310 I HA 0.214 4.384 4.170 0.000 0.000 0.292 310 I C -0.081 175.992 176.117 -0.074 0.000 1.060 310 I CA 0.115 61.338 61.300 -0.129 0.000 1.309 310 I CB 0.483 38.417 38.000 -0.111 0.000 1.415 310 I HN 0.288 nan 8.210 nan 0.000 0.492 311 Q N 4.505 124.259 119.800 -0.077 0.000 2.344 311 Q HA 0.059 4.399 4.340 0.000 0.000 0.253 311 Q C 0.967 176.930 176.000 -0.062 0.000 1.050 311 Q CA -0.147 55.629 55.803 -0.046 0.000 0.912 311 Q CB 0.853 29.560 28.738 -0.051 0.000 1.258 311 Q HN 0.524 nan 8.270 nan 0.000 0.443 312 H N 2.882 121.899 119.070 -0.088 0.000 2.362 312 H HA -0.237 4.319 4.556 0.000 0.000 0.294 312 H C 1.809 177.042 175.328 -0.159 0.000 1.113 312 H CA 2.355 58.353 56.048 -0.083 0.000 1.253 312 H CB 0.184 29.945 29.762 -0.001 0.000 1.363 312 H HN 0.851 nan 8.280 nan 0.000 0.494 313 G N -0.641 108.163 108.800 0.007 0.000 2.514 313 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 313 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 313 G C 1.341 176.121 174.900 -0.200 0.000 1.198 313 G CA 1.359 46.425 45.100 -0.056 0.000 0.780 313 G HN 0.509 nan 8.290 nan 0.000 0.565 314 D N -1.852 118.426 120.400 -0.203 0.000 2.448 314 D HA 0.017 4.657 4.640 0.000 0.000 0.256 314 D C 2.485 178.634 176.300 -0.253 0.000 1.108 314 D CA 1.022 54.890 54.000 -0.220 0.000 0.848 314 D CB 0.447 41.170 40.800 -0.129 0.000 1.281 314 D HN 0.434 nan 8.370 nan 0.000 0.509 315 T N -2.196 112.217 114.554 -0.235 0.000 3.044 315 T HA 0.440 4.790 4.350 0.000 0.000 0.250 315 T C 0.994 175.540 174.700 -0.256 0.000 1.081 315 T CA 0.578 62.556 62.100 -0.204 0.000 1.040 315 T CB 1.409 70.189 68.868 -0.146 0.000 0.962 315 T HN 0.122 nan 8.240 nan 0.000 0.506 316 G N -0.308 108.278 108.800 -0.358 0.000 2.474 316 G HA2 0.489 4.449 3.960 0.000 0.000 0.234 316 G HA3 0.489 4.449 3.960 0.000 0.000 0.234 316 G C -2.272 172.257 174.900 -0.619 0.000 1.204 316 G CA -0.885 43.993 45.100 -0.369 0.000 0.939 316 G HN 0.156 nan 8.290 nan 0.000 0.491 317 Y N -0.713 119.476 120.300 -0.184 0.000 2.399 317 Y HA 0.624 5.175 4.550 0.000 0.000 0.327 317 Y C -0.598 175.259 175.900 -0.070 0.000 1.111 317 Y CA -0.523 57.416 58.100 -0.267 0.000 1.047 317 Y CB 2.079 40.401 38.460 -0.231 0.000 1.259 317 Y HN 0.468 nan 8.280 nan 0.000 0.434 318 L N 4.404 125.818 121.223 0.319 0.000 2.307 318 L HA 0.819 5.159 4.340 0.000 0.000 0.284 318 L C -0.608 176.429 176.870 0.279 0.000 1.023 318 L CA -0.403 54.608 54.840 0.285 0.000 0.810 318 L CB 1.156 43.364 42.059 0.249 0.000 1.231 318 L HN 0.803 nan 8.230 nan 0.000 0.423 319 C N -0.199 119.184 119.300 0.137 0.000 2.783 319 C HA 0.605 5.065 4.460 0.000 0.000 0.312 319 C C -0.303 174.715 174.990 0.047 0.000 1.182 319 C CA -1.221 57.850 59.018 0.089 0.000 1.432 319 C CB 1.337 29.115 27.740 0.064 0.000 1.933 319 C HN 0.739 nan 8.230 nan 0.000 0.473 320 E N 1.507 121.726 120.200 0.030 0.000 2.508 320 E HA 0.162 4.512 4.350 0.000 0.000 0.266 320 E C 0.802 177.410 176.600 0.015 0.000 1.010 320 E CA 0.235 56.647 56.400 0.018 0.000 0.955 320 E CB 0.420 30.126 29.700 0.011 0.000 0.946 320 E HN 1.169 nan 8.360 nan 0.000 0.454 321 V N -0.464 119.458 119.914 0.013 0.000 2.763 321 V HA 0.390 4.510 4.120 0.000 0.000 0.306 321 V C 1.348 177.446 176.094 0.007 0.000 1.059 321 V CA 0.585 62.891 62.300 0.010 0.000 1.138 321 V CB 0.482 32.312 31.823 0.012 0.000 0.940 321 V HN 0.909 nan 8.190 nan 0.000 0.489 322 G N 3.112 111.914 108.800 0.003 0.000 2.267 322 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 322 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 322 G C 0.221 175.121 174.900 0.000 0.000 0.998 322 G CA 0.511 45.612 45.100 0.002 0.000 0.620 322 G HN 1.326 nan 8.290 nan 0.000 0.529 323 D N 1.605 122.006 120.400 0.001 0.000 2.383 323 D HA 0.455 5.095 4.640 0.000 0.000 0.245 323 D C 1.951 178.248 176.300 -0.005 0.000 1.263 323 D CA 0.851 54.850 54.000 -0.001 0.000 0.936 323 D CB 0.368 41.169 40.800 0.001 0.000 1.053 323 D HN 0.373 nan 8.370 nan 0.000 0.507 324 T N -0.283 114.268 114.554 -0.005 0.000 2.894 324 T HA -0.116 4.234 4.350 0.000 0.000 0.258 324 T C 1.828 176.522 174.700 -0.010 0.000 1.043 324 T CA 0.940 63.037 62.100 -0.006 0.000 1.141 324 T CB -0.490 68.377 68.868 -0.002 0.000 0.873 324 T HN 0.266 nan 8.240 nan 0.000 0.449 325 T N 1.833 116.379 114.554 -0.013 0.000 2.684 325 T HA -0.010 4.340 4.350 0.000 0.000 0.267 325 T C 2.305 176.989 174.700 -0.026 0.000 1.036 325 T CA 1.530 63.618 62.100 -0.020 0.000 1.148 325 T CB -1.217 67.640 68.868 -0.018 0.000 0.863 325 T HN 0.600 nan 8.240 nan 0.000 0.436 326 G N 1.379 110.166 108.800 -0.021 0.000 2.476 326 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 326 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 326 G C 1.716 176.592 174.900 -0.040 0.000 1.164 326 G CA 1.242 46.326 45.100 -0.026 0.000 0.768 326 G HN 0.462 nan 8.290 nan 0.000 0.560 327 V N 1.784 121.681 119.914 -0.027 0.000 2.255 327 V HA -0.166 3.954 4.120 0.000 0.000 0.247 327 V C 3.354 179.423 176.094 -0.042 0.000 1.051 327 V CA 2.162 64.445 62.300 -0.029 0.000 1.018 327 V CB -1.322 30.494 31.823 -0.011 0.000 0.641 327 V HN 0.500 nan 8.190 nan 0.000 0.445 328 A N 0.525 123.326 122.820 -0.031 0.000 1.903 328 A HA -0.318 4.002 4.320 0.000 0.000 0.219 328 A C 1.997 179.548 177.584 -0.056 0.000 1.191 328 A CA 2.378 54.394 52.037 -0.034 0.000 0.638 328 A CB -0.820 18.160 19.000 -0.034 0.000 0.823 328 A HN 0.625 nan 8.150 nan 0.000 0.451 329 D N -0.981 119.379 120.400 -0.067 0.000 2.084 329 D HA -0.182 4.458 4.640 0.000 0.000 0.194 329 D C 2.052 178.277 176.300 -0.124 0.000 0.990 329 D CA 1.817 55.768 54.000 -0.081 0.000 0.826 329 D CB -0.640 40.115 40.800 -0.074 0.000 0.971 329 D HN 0.560 nan 8.370 nan 0.000 0.453 330 Q N 0.570 120.260 119.800 -0.182 0.000 2.181 330 Q HA -0.100 4.240 4.340 0.000 0.000 0.205 330 Q C 1.879 177.735 176.000 -0.241 0.000 0.980 330 Q CA 1.678 57.273 55.803 -0.346 0.000 0.862 330 Q CB -0.222 28.224 28.738 -0.487 0.000 0.905 330 Q HN 0.281 nan 8.270 nan 0.000 0.429 331 A N 0.409 123.160 122.820 -0.114 0.000 1.854 331 A HA -0.104 4.216 4.320 0.000 0.000 0.214 331 A C 1.987 179.562 177.584 -0.015 0.000 1.192 331 A CA 1.359 53.378 52.037 -0.031 0.000 0.611 331 A CB -0.877 18.124 19.000 0.002 0.000 0.832 331 A HN 0.573 nan 8.150 nan 0.000 0.442 332 I N -2.598 117.951 120.570 -0.036 0.000 2.179 332 I HA -0.261 3.909 4.170 0.000 0.000 0.242 332 I C 2.428 178.530 176.117 -0.025 0.000 1.088 332 I CA 2.020 63.302 61.300 -0.030 0.000 1.357 332 I CB -0.995 36.979 38.000 -0.044 0.000 1.051 332 I HN 0.344 nan 8.210 nan 0.000 0.409 333 Q N 1.735 121.506 119.800 -0.049 0.000 2.047 333 Q HA -0.277 4.063 4.340 0.000 0.000 0.211 333 Q C 2.352 178.352 176.000 -0.001 0.000 1.005 333 Q CA 2.685 58.462 55.803 -0.043 0.000 0.866 333 Q CB -0.524 28.156 28.738 -0.095 0.000 0.938 333 Q HN 0.601 nan 8.270 nan 0.000 0.414 334 L N 0.416 121.649 121.223 0.016 0.000 2.027 334 L HA -0.115 4.225 4.340 0.000 0.000 0.206 334 L C 2.446 179.396 176.870 0.132 0.000 1.074 334 L CA 1.497 56.403 54.840 0.110 0.000 0.745 334 L CB -0.635 41.530 42.059 0.177 0.000 0.898 334 L HN 0.275 nan 8.230 nan 0.000 0.433 335 L N -0.807 120.472 121.223 0.094 0.000 2.141 335 L HA -0.198 4.142 4.340 0.000 0.000 0.209 335 L C 2.596 179.470 176.870 0.005 0.000 1.094 335 L CA 1.183 56.054 54.840 0.051 0.000 0.763 335 L CB -0.484 41.594 42.059 0.032 0.000 0.908 335 L HN 0.280 nan 8.230 nan 0.000 0.437 336 K N -0.335 120.072 120.400 0.011 0.000 2.001 336 K HA -0.146 4.174 4.320 0.000 0.000 0.208 336 K C 0.732 177.338 176.600 0.010 0.000 1.048 336 K CA 0.758 57.045 56.287 0.001 0.000 0.932 336 K CB -0.174 32.324 32.500 -0.003 0.000 0.715 336 K HN 0.080 nan 8.250 nan 0.000 0.437 337 D N 1.870 122.288 120.400 0.029 0.000 2.367 337 D HA -0.060 4.580 4.640 0.000 0.000 0.255 337 D C 0.509 176.843 176.300 0.057 0.000 1.300 337 D CA 0.457 54.481 54.000 0.040 0.000 0.959 337 D CB 0.658 41.487 40.800 0.049 0.000 1.064 337 D HN 0.127 nan 8.370 nan 0.000 0.509 338 E N 2.599 122.818 120.200 0.031 0.000 2.347 338 E HA -0.139 4.211 4.350 0.000 0.000 0.196 338 E C 1.183 177.818 176.600 0.058 0.000 1.008 338 E CA 0.368 56.781 56.400 0.023 0.000 0.852 338 E CB 0.407 30.101 29.700 -0.010 0.000 0.783 338 E HN 0.638 nan 8.360 nan 0.000 0.505 339 E N 0.148 120.382 120.200 0.056 0.000 2.086 339 E HA -0.137 4.213 4.350 0.000 0.000 0.190 339 E C 2.183 178.824 176.600 0.068 0.000 0.975 339 E CA 0.237 56.670 56.400 0.055 0.000 0.813 339 E CB 0.093 29.815 29.700 0.037 0.000 0.768 339 E HN 0.171 nan 8.360 nan 0.000 0.457 340 L N 1.465 122.733 121.223 0.075 0.000 2.083 340 L HA -0.183 4.157 4.340 0.000 0.000 0.209 340 L C 2.427 179.346 176.870 0.082 0.000 1.083 340 L CA 1.893 56.775 54.840 0.069 0.000 0.752 340 L CB -0.716 41.389 42.059 0.078 0.000 0.899 340 L HN 0.290 nan 8.230 nan 0.000 0.433 341 H N 0.271 119.355 119.070 0.023 0.000 2.267 341 H HA -0.215 4.342 4.556 0.000 0.000 0.297 341 H C 2.361 177.692 175.328 0.006 0.000 1.080 341 H CA 2.243 58.303 56.048 0.019 0.000 1.278 341 H CB -0.056 29.720 29.762 0.024 0.000 1.365 341 H HN 0.323 nan 8.280 nan 0.000 0.489 342 R N 0.169 120.818 120.500 0.248 0.000 2.127 342 R HA -0.116 4.225 4.340 0.000 0.000 0.238 342 R C 2.005 178.330 176.300 0.042 0.000 1.134 342 R CA 1.321 57.518 56.100 0.162 0.000 0.975 342 R CB 0.002 30.379 30.300 0.128 0.000 0.865 342 R HN 0.444 nan 8.270 nan 0.000 0.447 343 N N 0.314 119.027 118.700 0.020 0.000 2.250 343 N HA -0.158 4.582 4.740 0.000 0.000 0.181 343 N C 1.753 177.228 175.510 -0.058 0.000 1.017 343 N CA 1.132 54.175 53.050 -0.011 0.000 0.866 343 N CB -0.102 38.384 38.487 -0.003 0.000 0.985 343 N HN 0.278 nan 8.380 nan 0.000 0.429 344 M N 0.842 120.383 119.600 -0.098 0.000 2.059 344 M HA -0.067 4.413 4.480 0.000 0.000 0.259 344 M C 2.083 178.273 176.300 -0.183 0.000 1.072 344 M CA 1.955 57.156 55.300 -0.165 0.000 1.117 344 M CB -0.610 31.864 32.600 -0.211 0.000 1.320 344 M HN 0.086 nan 8.290 nan 0.000 0.408 345 G N -0.316 108.344 108.800 -0.234 0.000 2.513 345 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 345 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 345 G C 1.304 176.138 174.900 -0.109 0.000 1.160 345 G CA 1.505 46.489 45.100 -0.193 0.000 0.767 345 G HN 0.681 nan 8.290 nan 0.000 0.571 346 E N -0.158 120.001 120.200 -0.068 0.000 2.153 346 E HA -0.070 4.281 4.350 0.000 0.000 0.194 346 E C 2.615 179.182 176.600 -0.055 0.000 0.988 346 E CA 0.496 56.874 56.400 -0.037 0.000 0.811 346 E CB -0.055 29.641 29.700 -0.006 0.000 0.746 346 E HN 0.369 nan 8.360 nan 0.000 0.466 347 R N -0.425 120.030 120.500 -0.076 0.000 2.127 347 R HA 0.047 4.387 4.340 0.000 0.000 0.217 347 R C 2.301 178.540 176.300 -0.103 0.000 1.074 347 R CA 0.748 56.801 56.100 -0.078 0.000 0.991 347 R CB -0.081 30.170 30.300 -0.082 0.000 0.895 347 R HN 0.150 nan 8.270 nan 0.000 0.450 348 A N 1.216 123.956 122.820 -0.133 0.000 1.908 348 A HA -0.205 4.115 4.320 0.000 0.000 0.218 348 A C 2.122 179.597 177.584 -0.183 0.000 1.181 348 A CA 1.373 53.317 52.037 -0.155 0.000 0.627 348 A CB -0.443 18.453 19.000 -0.173 0.000 0.818 348 A HN 0.192 nan 8.150 nan 0.000 0.445 349 R N -0.367 120.014 120.500 -0.199 0.000 2.152 349 R HA -0.142 4.198 4.340 0.000 0.000 0.232 349 R C 2.177 178.236 176.300 -0.402 0.000 1.117 349 R CA 1.515 57.414 56.100 -0.335 0.000 0.981 349 R CB -0.184 29.984 30.300 -0.220 0.000 0.870 349 R HN 0.775 nan 8.270 nan 0.000 0.451 350 E N -0.013 120.087 120.200 -0.168 0.000 2.006 350 E HA -0.189 4.161 4.350 0.000 0.000 0.192 350 E C 1.779 178.356 176.600 -0.038 0.000 0.993 350 E CA 1.723 58.089 56.400 -0.057 0.000 0.808 350 E CB -0.116 29.577 29.700 -0.012 0.000 0.764 350 E HN 0.403 nan 8.360 nan 0.000 0.449 351 S N 0.126 115.805 115.700 -0.034 0.000 2.407 351 S HA -0.172 4.298 4.470 0.000 0.000 0.235 351 S C 2.099 176.781 174.600 0.137 0.000 1.036 351 S CA 1.579 59.802 58.200 0.039 0.000 1.013 351 S CB -0.736 62.484 63.200 0.033 0.000 0.820 351 S HN 0.185 nan 8.310 nan 0.000 0.476 352 V N 0.347 120.274 119.914 0.021 0.000 2.307 352 V HA -0.090 4.030 4.120 0.000 0.000 0.245 352 V C 2.164 178.391 176.094 0.221 0.000 1.045 352 V CA 1.573 63.923 62.300 0.084 0.000 1.024 352 V CB -1.005 30.713 31.823 -0.175 0.000 0.651 352 V HN 0.536 nan 8.190 nan 0.000 0.449 353 Y N 0.045 120.430 120.300 0.142 0.000 2.578 353 Y HA 0.057 4.607 4.550 0.000 0.000 0.297 353 Y C 2.256 178.216 175.900 0.100 0.000 1.176 353 Y CA 0.815 58.990 58.100 0.124 0.000 1.315 353 Y CB -0.409 38.109 38.460 0.097 0.000 1.031 353 Y HN 0.413 nan 8.280 nan 0.000 0.524 354 E N -0.519 119.810 120.200 0.215 0.000 2.332 354 E HA 0.009 4.359 4.350 0.000 0.000 0.202 354 E C 1.563 178.187 176.600 0.040 0.000 0.877 354 E CA 0.625 57.094 56.400 0.115 0.000 0.979 354 E CB 0.295 30.037 29.700 0.070 0.000 0.969 354 E HN 0.394 nan 8.360 nan 0.000 0.495 355 Q N -1.268 118.528 119.800 -0.007 0.000 2.423 355 Q HA 0.193 4.533 4.340 0.000 0.000 0.231 355 Q C 0.290 176.042 176.000 -0.413 0.000 0.894 355 Q CA 0.301 55.926 55.803 -0.297 0.000 0.938 355 Q CB 0.618 29.016 28.738 -0.566 0.000 1.079 355 Q HN 0.213 nan 8.270 nan 0.000 0.552 356 F N 0.683 120.702 119.950 0.116 0.000 2.735 356 F HA 0.292 4.819 4.527 0.000 0.000 0.304 356 F C 0.335 176.279 175.800 0.239 0.000 1.119 356 F CA -0.913 57.202 58.000 0.192 0.000 1.280 356 F CB 0.567 39.671 39.000 0.173 0.000 0.994 356 F HN -0.152 nan 8.300 nan 0.000 0.520 357 R N 0.952 121.640 120.500 0.313 0.000 2.522 357 R HA 0.057 4.398 4.340 0.000 0.000 0.284 357 R C 1.571 178.016 176.300 0.241 0.000 1.032 357 R CA 0.774 57.048 56.100 0.289 0.000 1.049 357 R CB 0.851 31.274 30.300 0.206 0.000 0.956 357 R HN 0.189 nan 8.270 nan 0.000 0.422 358 S N 2.861 118.733 115.700 0.286 0.000 2.374 358 S HA -0.288 4.182 4.470 0.000 0.000 0.227 358 S C 1.589 176.200 174.600 0.018 0.000 1.037 358 S CA 1.817 60.150 58.200 0.221 0.000 1.024 358 S CB -0.307 63.092 63.200 0.333 0.000 0.861 358 S HN 0.826 nan 8.310 nan 0.000 0.456 359 E N 0.576 120.811 120.200 0.058 0.000 2.150 359 E HA -0.137 4.214 4.350 0.000 0.000 0.193 359 E C 2.176 178.772 176.600 -0.006 0.000 0.985 359 E CA 1.092 57.507 56.400 0.024 0.000 0.814 359 E CB -0.196 29.527 29.700 0.039 0.000 0.752 359 E HN 0.650 nan 8.360 nan 0.000 0.466 360 K N 0.492 120.897 120.400 0.009 0.000 1.973 360 K HA -0.129 4.192 4.320 0.000 0.000 0.210 360 K C 2.100 178.665 176.600 -0.057 0.000 1.045 360 K CA 1.330 57.611 56.287 -0.009 0.000 0.937 360 K CB -0.144 32.368 32.500 0.020 0.000 0.721 360 K HN 0.128 nan 8.250 nan 0.000 0.438 361 I N 1.837 122.372 120.570 -0.058 0.000 2.194 361 I HA -0.255 3.915 4.170 0.000 0.000 0.246 361 I C 2.521 178.527 176.117 -0.186 0.000 1.093 361 I CA 1.113 62.341 61.300 -0.119 0.000 1.355 361 I CB -1.003 36.985 38.000 -0.020 0.000 1.046 361 I HN 0.076 nan 8.210 nan 0.000 0.413 362 V N 0.160 119.921 119.914 -0.255 0.000 2.287 362 V HA -0.287 3.833 4.120 0.000 0.000 0.248 362 V C 2.680 178.746 176.094 -0.046 0.000 1.053 362 V CA 2.139 64.350 62.300 -0.149 0.000 1.027 362 V CB -0.795 30.927 31.823 -0.170 0.000 0.646 362 V HN 0.408 nan 8.190 nan 0.000 0.447 363 S N -1.273 114.391 115.700 -0.059 0.000 2.442 363 S HA -0.243 4.228 4.470 0.000 0.000 0.236 363 S C 1.995 176.542 174.600 -0.089 0.000 1.007 363 S CA 1.607 59.784 58.200 -0.038 0.000 0.965 363 S CB -0.175 63.007 63.200 -0.030 0.000 0.773 363 S HN 0.710 nan 8.310 nan 0.000 0.504 364 Q N -0.987 118.716 119.800 -0.163 0.000 2.049 364 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 364 Q C 1.764 177.551 176.000 -0.355 0.000 0.971 364 Q CA 1.652 57.298 55.803 -0.262 0.000 0.833 364 Q CB -0.279 28.248 28.738 -0.351 0.000 0.896 364 Q HN 0.689 nan 8.270 nan 0.000 0.434 365 Y N 1.063 121.169 120.300 -0.323 0.000 2.181 365 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 365 Y C 2.428 177.767 175.900 -0.936 0.000 1.146 365 Y CA 1.315 59.030 58.100 -0.641 0.000 1.164 365 Y CB -0.048 38.073 38.460 -0.565 0.000 0.982 365 Y HN 0.206 nan 8.280 nan 0.000 0.515 366 E N -0.296 119.722 120.200 -0.304 0.000 2.038 366 E HA -0.273 4.077 4.350 0.000 0.000 0.195 366 E C 2.182 178.831 176.600 0.082 0.000 1.000 366 E CA 1.851 58.220 56.400 -0.051 0.000 0.803 366 E CB -0.258 29.518 29.700 0.127 0.000 0.750 366 E HN 0.284 nan 8.360 nan 0.000 0.448 367 T N -0.189 114.369 114.554 0.007 0.000 3.035 367 T HA -0.020 4.330 4.350 0.000 0.000 0.268 367 T C 1.725 176.421 174.700 -0.006 0.000 1.109 367 T CA 0.513 62.637 62.100 0.039 0.000 1.119 367 T CB -0.127 68.717 68.868 -0.041 0.000 0.900 367 T HN 0.162 nan 8.240 nan 0.000 0.503 368 I N -0.296 120.187 120.570 -0.145 0.000 2.333 368 I HA -0.070 4.100 4.170 0.000 0.000 0.246 368 I C 1.894 177.976 176.117 -0.058 0.000 1.106 368 I CA 0.919 62.125 61.300 -0.157 0.000 1.411 368 I CB -0.217 37.618 38.000 -0.274 0.000 1.082 368 I HN 0.246 nan 8.210 nan 0.000 0.420 369 Y N 0.221 120.484 120.300 -0.061 0.000 2.097 369 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 369 Y C 2.491 178.309 175.900 -0.137 0.000 1.152 369 Y CA 1.315 59.320 58.100 -0.159 0.000 1.136 369 Y CB -1.486 36.803 38.460 -0.286 0.000 0.975 369 Y HN 0.139 nan 8.280 nan 0.000 0.498 370 Y N 0.132 120.488 120.300 0.094 0.000 2.145 370 Y HA -0.205 4.346 4.550 0.000 0.000 0.286 370 Y C 2.005 177.917 175.900 0.020 0.000 1.145 370 Y CA 1.656 59.786 58.100 0.050 0.000 1.148 370 Y CB -0.516 37.967 38.460 0.038 0.000 0.981 370 Y HN 0.056 nan 8.280 nan 0.000 0.507 371 D N -1.148 119.347 120.400 0.158 0.000 2.378 371 D HA -0.074 4.566 4.640 0.000 0.000 0.227 371 D C 1.411 177.735 176.300 0.041 0.000 1.012 371 D CA 0.521 54.567 54.000 0.075 0.000 0.905 371 D CB 0.211 41.031 40.800 0.033 0.000 0.895 371 D HN 0.188 nan 8.370 nan 0.000 0.532 372 V N -0.150 119.788 119.914 0.040 0.000 3.477 372 V HA 0.167 4.287 4.120 0.000 0.000 0.297 372 V C 1.053 177.150 176.094 0.005 0.000 1.433 372 V CA 0.169 62.479 62.300 0.016 0.000 1.052 372 V CB 0.112 31.942 31.823 0.011 0.000 0.895 372 V HN 0.079 nan 8.190 nan 0.000 0.438 373 L N 0.772 122.000 121.223 0.010 0.000 2.590 373 L HA 0.345 4.685 4.340 0.000 0.000 0.227 373 L C 1.236 178.114 176.870 0.013 0.000 1.099 373 L CA -0.025 54.811 54.840 -0.007 0.000 0.872 373 L CB 0.018 42.053 42.059 -0.039 0.000 1.088 373 L HN 0.299 nan 8.230 nan 0.000 0.479 374 R N -0.882 119.637 120.500 0.032 0.000 2.457 374 R HA 0.310 4.650 4.340 0.000 0.000 0.284 374 R C -0.611 175.699 176.300 0.016 0.000 1.024 374 R CA -0.593 55.526 56.100 0.031 0.000 1.025 374 R CB 0.615 30.942 30.300 0.046 0.000 1.063 374 R HN -0.124 nan 8.270 nan 0.000 0.493 375 D N 0.297 120.704 120.400 0.012 0.000 2.775 375 D HA -0.119 4.521 4.640 0.000 0.000 0.235 375 D C -1.210 175.091 176.300 0.001 0.000 1.120 375 D CA 1.603 55.606 54.000 0.005 0.000 0.708 375 D CB -0.714 40.088 40.800 0.004 0.000 1.084 375 D HN 0.732 nan 8.370 nan 0.000 0.434 376 D N 0.000 120.400 120.400 0.000 0.000 6.856 376 D HA 0.000 4.640 4.640 0.000 0.000 0.175 376 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 376 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683