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 1ads_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 S N -0.382 115.279 115.700 -0.065 0.000 2.805 2 S HA 0.167 4.636 4.470 -0.000 0.000 0.230 2 S C 0.472 175.070 174.600 -0.003 0.000 0.968 2 S CA 0.728 58.918 58.200 -0.015 0.000 0.976 2 S CB -0.864 62.200 63.200 -0.226 0.000 0.787 2 S HN 0.459 nan 8.310 nan 0.000 0.533 3 R N 0.005 120.490 120.500 -0.024 0.000 2.651 3 R HA 0.496 4.836 4.340 -0.000 0.000 0.278 3 R C -1.897 174.373 176.300 -0.050 0.000 1.010 3 R CA -0.855 55.217 56.100 -0.047 0.000 0.896 3 R CB 1.322 31.593 30.300 -0.048 0.000 1.211 3 R HN 0.132 nan 8.270 nan 0.000 0.456 4 L N 2.372 123.549 121.223 -0.076 0.000 2.329 4 L HA 0.446 4.785 4.340 -0.000 0.000 0.279 4 L C -0.413 176.416 176.870 -0.068 0.000 1.014 4 L CA -0.486 54.314 54.840 -0.067 0.000 0.814 4 L CB 1.730 43.744 42.059 -0.074 0.000 1.257 4 L HN 0.469 nan 8.230 nan 0.000 0.424 5 L N 3.859 125.057 121.223 -0.042 0.000 2.360 5 L HA 0.261 4.600 4.340 -0.000 0.000 0.276 5 L C -0.603 176.256 176.870 -0.019 0.000 1.121 5 L CA -0.504 54.321 54.840 -0.025 0.000 0.845 5 L CB 0.980 43.030 42.059 -0.016 0.000 1.143 5 L HN 0.425 nan 8.230 nan 0.000 0.452 6 L N 4.137 125.360 121.223 -0.000 0.000 2.431 6 L HA 0.208 4.548 4.340 -0.000 0.000 0.260 6 L C 1.536 178.421 176.870 0.025 0.000 1.098 6 L CA 0.103 54.954 54.840 0.018 0.000 0.800 6 L CB 1.089 43.181 42.059 0.055 0.000 1.210 6 L HN 0.634 nan 8.230 nan 0.000 0.465 7 N N 0.221 118.941 118.700 0.034 0.000 2.550 7 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 7 N C 0.240 175.779 175.510 0.048 0.000 1.110 7 N CA 0.643 53.716 53.050 0.038 0.000 0.912 7 N CB -0.185 38.330 38.487 0.047 0.000 0.968 7 N HN 0.688 nan 8.380 nan 0.000 0.448 8 N N -0.021 118.706 118.700 0.046 0.000 2.270 8 N HA 0.092 4.831 4.740 -0.000 0.000 0.198 8 N C 1.153 176.677 175.510 0.023 0.000 1.117 8 N CA 0.582 53.653 53.050 0.034 0.000 0.845 8 N CB 0.229 38.721 38.487 0.009 0.000 0.980 8 N HN 0.365 nan 8.380 nan 0.000 0.486 9 G N -0.882 107.933 108.800 0.025 0.000 2.225 9 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 9 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 9 G C 0.270 175.185 174.900 0.026 0.000 0.988 9 G CA 0.209 45.320 45.100 0.018 0.000 0.625 9 G HN 0.823 nan 8.290 nan 0.000 0.527 10 A N 0.189 123.037 122.820 0.047 0.000 2.304 10 A HA 0.684 5.004 4.320 -0.000 0.000 0.271 10 A C 0.393 178.023 177.584 0.076 0.000 1.091 10 A CA -0.000 52.087 52.037 0.084 0.000 0.812 10 A CB 0.552 19.642 19.000 0.151 0.000 1.056 10 A HN 0.272 nan 8.150 nan 0.000 0.489 11 K N 1.281 121.726 120.400 0.076 0.000 2.274 11 K HA 0.392 4.711 4.320 -0.000 0.000 0.262 11 K C -0.987 175.565 176.600 -0.081 0.000 0.961 11 K CA -0.180 56.108 56.287 0.001 0.000 0.833 11 K CB 1.879 34.379 32.500 0.001 0.000 1.102 11 K HN 0.806 nan 8.250 nan 0.000 0.436 12 M N 4.583 124.013 119.600 -0.284 0.000 2.180 12 M HA 0.292 4.772 4.480 -0.000 0.000 0.350 12 M C -2.483 173.569 176.300 -0.414 0.000 1.125 12 M CA -1.843 53.008 55.300 -0.749 0.000 1.031 12 M CB 1.392 33.450 32.600 -0.904 0.000 1.623 12 M HN 0.129 nan 8.290 nan 0.000 0.451 13 P HA -0.021 nan 4.420 nan 0.000 0.261 13 P C 0.349 177.684 177.300 0.058 0.000 1.183 13 P CA 0.408 63.489 63.100 -0.032 0.000 0.761 13 P CB 0.331 32.096 31.700 0.108 0.000 0.785 14 I N 2.940 123.552 120.570 0.070 0.000 2.830 14 I HA -0.087 4.083 4.170 -0.000 0.000 0.263 14 I C 0.482 176.664 176.117 0.109 0.000 1.230 14 I CA 0.753 62.096 61.300 0.071 0.000 1.480 14 I CB 0.193 38.227 38.000 0.056 0.000 1.095 14 I HN 0.208 nan 8.210 nan 0.000 0.455 15 L N 0.526 121.845 121.223 0.159 0.000 2.341 15 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 15 L C -0.181 176.763 176.870 0.123 0.000 1.005 15 L CA -0.128 54.776 54.840 0.105 0.000 0.818 15 L CB 1.436 43.541 42.059 0.076 0.000 1.259 15 L HN -0.070 nan 8.230 nan 0.000 0.418 16 G N 3.675 112.462 108.800 -0.022 0.000 2.680 16 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 16 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 16 G C -2.089 172.872 174.900 0.103 0.000 1.355 16 G CA -0.797 44.188 45.100 -0.193 0.000 0.903 16 G HN 0.671 nan 8.290 nan 0.000 0.474 17 L N 1.309 122.596 121.223 0.107 0.000 2.264 17 L HA 0.730 5.070 4.340 -0.000 0.000 0.289 17 L C 0.771 177.653 176.870 0.019 0.000 1.044 17 L CA -0.203 54.654 54.840 0.028 0.000 0.807 17 L CB 0.990 42.939 42.059 -0.183 0.000 1.192 17 L HN 0.657 nan 8.230 nan 0.000 0.425 18 G N 1.824 110.650 108.800 0.043 0.000 2.507 18 G HA2 0.439 4.399 3.960 -0.000 0.000 0.271 18 G HA3 0.439 4.399 3.960 -0.000 0.000 0.271 18 G C 0.300 175.231 174.900 0.051 0.000 1.189 18 G CA 0.269 45.415 45.100 0.077 0.000 0.859 18 G HN 0.782 nan 8.290 nan 0.000 0.542 19 T N -2.943 111.660 114.554 0.082 0.000 3.209 19 T HA 0.084 4.433 4.350 -0.000 0.000 0.295 19 T C -0.152 174.481 174.700 -0.112 0.000 0.977 19 T CA -0.530 61.595 62.100 0.042 0.000 0.922 19 T CB -0.146 68.813 68.868 0.151 0.000 1.152 19 T HN 0.448 nan 8.240 nan 0.000 0.527 20 W N 3.502 124.447 121.300 -0.592 0.000 2.304 20 W HA 0.513 5.172 4.660 -0.000 0.000 0.313 20 W C 0.444 176.719 176.519 -0.406 0.000 1.323 20 W CA -0.683 56.072 57.345 -0.985 0.000 1.223 20 W CB 0.132 28.983 29.460 -1.015 0.000 1.237 20 W HN 0.406 nan 8.180 nan 0.000 0.535 21 K N 2.332 122.409 120.400 -0.539 0.000 3.509 21 K HA -0.165 4.154 4.320 -0.000 0.000 0.302 21 K C 0.062 176.506 176.600 -0.261 0.000 1.355 21 K CA 0.920 56.903 56.287 -0.506 0.000 0.953 21 K CB -1.808 30.223 32.500 -0.782 0.000 1.321 21 K HN 0.362 nan 8.250 nan 0.000 0.461 22 S N 2.318 117.920 115.700 -0.164 0.000 2.448 22 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 22 S C -2.175 172.397 174.600 -0.047 0.000 1.195 22 S CA -0.980 57.164 58.200 -0.093 0.000 1.051 22 S CB 0.690 63.855 63.200 -0.057 0.000 0.948 22 S HN 0.002 nan 8.310 nan 0.000 0.493 23 P HA 0.195 nan 4.420 nan 0.000 0.271 23 P C -2.024 175.273 177.300 -0.005 0.000 1.218 23 P CA -1.434 61.651 63.100 -0.025 0.000 0.780 23 P CB 0.090 31.769 31.700 -0.034 0.000 0.901 24 P HA -0.177 nan 4.420 nan 0.000 0.216 24 P C 1.518 178.823 177.300 0.008 0.000 1.150 24 P CA 1.957 65.068 63.100 0.019 0.000 0.843 24 P CB -0.385 31.331 31.700 0.027 0.000 0.787 25 G N -1.013 107.788 108.800 0.002 0.000 2.509 25 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 25 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 25 G C 1.366 176.261 174.900 -0.009 0.000 1.124 25 G CA 0.519 45.617 45.100 -0.003 0.000 0.776 25 G HN 0.347 nan 8.290 nan 0.000 0.547 26 Q N -1.260 118.532 119.800 -0.014 0.000 2.280 26 Q HA 0.248 4.588 4.340 -0.000 0.000 0.244 26 Q C 2.163 178.150 176.000 -0.022 0.000 0.847 26 Q CA -0.165 55.625 55.803 -0.021 0.000 0.945 26 Q CB 0.733 29.453 28.738 -0.030 0.000 1.115 26 Q HN 0.260 nan 8.270 nan 0.000 0.513 27 V N 0.639 120.544 119.914 -0.015 0.000 2.809 27 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 27 V C 1.721 177.809 176.094 -0.011 0.000 1.080 27 V CA 1.980 64.272 62.300 -0.014 0.000 1.102 27 V CB -0.053 31.772 31.823 0.004 0.000 0.705 27 V HN 0.380 nan 8.190 nan 0.000 0.475 28 T N -0.222 114.329 114.554 -0.007 0.000 2.737 28 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 28 T C 1.840 176.530 174.700 -0.015 0.000 1.038 28 T CA 1.430 63.526 62.100 -0.006 0.000 1.144 28 T CB -0.207 68.659 68.868 -0.002 0.000 0.866 28 T HN 0.425 nan 8.240 nan 0.000 0.434 29 E N 1.281 121.470 120.200 -0.018 0.000 2.077 29 E HA -0.040 4.309 4.350 -0.000 0.000 0.193 29 E C 2.536 179.115 176.600 -0.035 0.000 0.989 29 E CA 1.162 57.548 56.400 -0.023 0.000 0.800 29 E CB -0.555 29.133 29.700 -0.021 0.000 0.746 29 E HN 0.488 nan 8.360 nan 0.000 0.452 30 A N 0.769 123.563 122.820 -0.042 0.000 1.902 30 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 30 A C 2.593 180.124 177.584 -0.087 0.000 1.181 30 A CA 1.607 53.605 52.037 -0.066 0.000 0.623 30 A CB -0.624 18.336 19.000 -0.067 0.000 0.818 30 A HN 0.154 nan 8.150 nan 0.000 0.443 31 V N 0.009 119.885 119.914 -0.064 0.000 2.548 31 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 31 V C 2.392 178.456 176.094 -0.050 0.000 1.055 31 V CA 2.112 64.374 62.300 -0.063 0.000 1.065 31 V CB -0.623 31.186 31.823 -0.024 0.000 0.681 31 V HN 0.520 nan 8.190 nan 0.000 0.462 32 K N -0.149 120.229 120.400 -0.036 0.000 2.026 32 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 32 K C 2.118 178.699 176.600 -0.032 0.000 1.048 32 K CA 1.500 57.772 56.287 -0.025 0.000 0.929 32 K CB -0.433 32.055 32.500 -0.019 0.000 0.713 32 K HN 0.324 nan 8.250 nan 0.000 0.439 33 V N 1.455 121.342 119.914 -0.044 0.000 2.295 33 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 33 V C 2.396 178.456 176.094 -0.058 0.000 1.049 33 V CA 2.064 64.337 62.300 -0.045 0.000 1.024 33 V CB -0.747 31.048 31.823 -0.047 0.000 0.648 33 V HN 0.378 nan 8.190 nan 0.000 0.447 34 A N -0.080 122.665 122.820 -0.126 0.000 1.892 34 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 34 A C 2.182 179.781 177.584 0.026 0.000 1.188 34 A CA 2.235 54.148 52.037 -0.207 0.000 0.631 34 A CB -0.611 18.082 19.000 -0.513 0.000 0.822 34 A HN 0.527 nan 8.150 nan 0.000 0.447 35 I N -0.333 120.245 120.570 0.014 0.000 2.252 35 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 35 I C 1.833 177.957 176.117 0.012 0.000 1.102 35 I CA 1.382 62.711 61.300 0.048 0.000 1.385 35 I CB -0.500 37.518 38.000 0.031 0.000 1.064 35 I HN 0.248 nan 8.210 nan 0.000 0.414 36 D N 0.601 120.994 120.400 -0.012 0.000 2.123 36 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 36 D C 2.315 178.572 176.300 -0.072 0.000 0.992 36 D CA 1.127 55.109 54.000 -0.031 0.000 0.833 36 D CB -0.270 40.514 40.800 -0.026 0.000 0.954 36 D HN 0.128 nan 8.370 nan 0.000 0.455 37 V N -0.542 119.320 119.914 -0.087 0.000 2.626 37 V HA 0.010 4.129 4.120 -0.000 0.000 0.252 37 V C 1.875 177.637 176.094 -0.553 0.000 1.067 37 V CA 1.692 63.857 62.300 -0.225 0.000 1.081 37 V CB 0.039 31.812 31.823 -0.083 0.000 0.686 37 V HN 0.492 nan 8.190 nan 0.000 0.468 38 G N -2.637 105.954 108.800 -0.349 0.000 2.370 38 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.174 38 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.174 38 G C -0.134 174.734 174.900 -0.053 0.000 1.002 38 G CA -0.457 44.426 45.100 -0.360 0.000 0.730 38 G HN 0.330 nan 8.290 nan 0.000 0.497 39 Y N 1.191 121.459 120.300 -0.053 0.000 2.610 39 Y HA 0.499 5.049 4.550 -0.000 0.000 0.332 39 Y C 1.704 177.683 175.900 0.131 0.000 1.201 39 Y CA 0.137 58.332 58.100 0.157 0.000 1.465 39 Y CB 0.659 39.199 38.460 0.133 0.000 1.283 39 Y HN -0.006 nan 8.280 nan 0.000 0.563 40 R N 1.348 122.041 120.500 0.321 0.000 2.549 40 R HA 0.075 4.414 4.340 -0.000 0.000 0.344 40 R C -0.796 175.708 176.300 0.341 0.000 0.979 40 R CA -0.137 56.118 56.100 0.257 0.000 1.140 40 R CB 0.102 30.516 30.300 0.190 0.000 1.377 40 R HN 0.621 nan 8.270 nan 0.000 0.541 41 H N 0.623 119.851 119.070 0.264 0.000 2.689 41 H HA 0.442 4.998 4.556 -0.000 0.000 0.346 41 H C -1.134 174.347 175.328 0.256 0.000 1.037 41 H CA -1.012 55.200 56.048 0.274 0.000 1.234 41 H CB 0.897 30.786 29.762 0.211 0.000 1.572 41 H HN -0.183 nan 8.280 nan 0.000 0.524 42 I N 4.103 124.927 120.570 0.424 0.000 2.465 42 I HA 0.191 4.360 4.170 -0.000 0.000 0.291 42 I C -0.226 176.059 176.117 0.280 0.000 1.014 42 I CA -0.661 60.777 61.300 0.229 0.000 1.093 42 I CB 1.491 39.584 38.000 0.155 0.000 1.267 42 I HN 0.685 nan 8.210 nan 0.000 0.431 43 D N 5.004 125.514 120.400 0.184 0.000 2.280 43 D HA 0.552 5.191 4.640 -0.000 0.000 0.236 43 D C -0.887 175.547 176.300 0.224 0.000 1.082 43 D CA 0.113 54.245 54.000 0.219 0.000 0.834 43 D CB 1.011 41.920 40.800 0.182 0.000 1.100 43 D HN 0.516 nan 8.370 nan 0.000 0.486 44 C N 2.757 122.163 119.300 0.177 0.000 2.973 44 C HA 1.046 5.506 4.460 -0.000 0.000 0.329 44 C C -0.494 174.435 174.990 -0.102 0.000 1.327 44 C CA -0.581 58.526 59.018 0.148 0.000 1.632 44 C CB 1.047 28.848 27.740 0.101 0.000 2.098 44 C HN 0.809 nan 8.230 nan 0.000 0.469 45 A N -0.767 121.854 122.820 -0.332 0.000 2.577 45 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 45 A C -0.042 177.352 177.584 -0.317 0.000 1.060 45 A CA -0.237 51.477 52.037 -0.539 0.000 0.697 45 A CB 0.205 18.467 19.000 -1.230 0.000 1.281 45 A HN 1.071 nan 8.150 nan 0.000 0.402 46 H N 1.460 120.413 119.070 -0.195 0.000 2.353 46 H HA -0.137 4.419 4.556 -0.001 0.000 0.298 46 H C 1.647 176.841 175.328 -0.224 0.000 1.103 46 H CA 3.208 59.189 56.048 -0.112 0.000 1.293 46 H CB 0.263 30.006 29.762 -0.032 0.000 1.372 46 H HN 0.491 nan 8.280 nan 0.000 0.501 47 V N 0.269 119.831 119.914 -0.586 0.000 3.078 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.265 47 V C 1.192 177.116 176.094 -0.283 0.000 1.122 47 V CA 1.247 62.954 62.300 -0.988 0.000 1.141 47 V CB -0.815 30.136 31.823 -1.452 0.000 0.735 47 V HN 0.505 nan 8.190 nan 0.000 0.498 48 Y N 0.110 120.342 120.300 -0.113 0.000 2.561 48 Y HA 0.139 4.688 4.550 -0.000 0.000 0.291 48 Y C 1.752 177.683 175.900 0.052 0.000 1.141 48 Y CA -0.248 57.895 58.100 0.072 0.000 1.303 48 Y CB -0.925 37.622 38.460 0.144 0.000 1.015 48 Y HN 0.446 nan 8.280 nan 0.000 0.547 49 Q N 0.329 120.196 119.800 0.112 0.000 2.481 49 Q HA -0.293 4.047 4.340 -0.000 0.000 0.272 49 Q C 0.121 176.183 176.000 0.104 0.000 1.157 49 Q CA 0.985 56.844 55.803 0.094 0.000 0.935 49 Q CB -2.133 26.692 28.738 0.146 0.000 1.338 49 Q HN 0.898 nan 8.270 nan 0.000 0.494 50 N N -2.739 116.033 118.700 0.120 0.000 2.142 50 N HA 0.111 4.851 4.740 -0.000 0.000 0.233 50 N C 0.465 176.032 175.510 0.094 0.000 1.335 50 N CA -0.365 52.746 53.050 0.102 0.000 0.837 50 N CB 0.486 39.038 38.487 0.107 0.000 1.238 50 N HN 0.108 nan 8.380 nan 0.000 0.501 51 E N 1.155 121.411 120.200 0.094 0.000 2.153 51 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 51 E C 1.247 177.881 176.600 0.057 0.000 0.988 51 E CA 0.945 57.392 56.400 0.079 0.000 0.811 51 E CB -0.055 29.694 29.700 0.082 0.000 0.746 51 E HN 0.371 nan 8.360 nan 0.000 0.466 52 N N 1.201 119.935 118.700 0.056 0.000 2.104 52 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 52 N C 1.452 176.980 175.510 0.031 0.000 1.024 52 N CA 1.480 54.554 53.050 0.040 0.000 0.853 52 N CB 0.104 38.617 38.487 0.043 0.000 1.008 52 N HN 0.031 nan 8.380 nan 0.000 0.424 53 E N -0.684 119.537 120.200 0.035 0.000 2.158 53 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 53 E C 2.060 178.674 176.600 0.023 0.000 0.982 53 E CA 0.402 56.817 56.400 0.026 0.000 0.823 53 E CB -0.196 29.521 29.700 0.027 0.000 0.766 53 E HN 0.132 nan 8.360 nan 0.000 0.468 54 V N 0.588 120.523 119.914 0.034 0.000 2.295 54 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 54 V C 2.253 178.358 176.094 0.018 0.000 1.049 54 V CA 2.071 64.390 62.300 0.031 0.000 1.024 54 V CB -1.084 30.770 31.823 0.052 0.000 0.648 54 V HN 0.438 nan 8.190 nan 0.000 0.447 55 G N -0.347 108.462 108.800 0.015 0.000 2.432 55 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.219 55 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.219 55 G C 1.656 176.555 174.900 -0.002 0.000 1.135 55 G CA 1.139 46.238 45.100 -0.000 0.000 0.767 55 G HN 0.387 nan 8.290 nan 0.000 0.550 56 V N 1.433 121.349 119.914 0.003 0.000 2.332 56 V HA -0.171 3.948 4.120 -0.000 0.000 0.248 56 V C 3.286 179.379 176.094 -0.002 0.000 1.055 56 V CA 2.081 64.381 62.300 0.001 0.000 1.038 56 V CB -0.785 31.041 31.823 0.004 0.000 0.651 56 V HN 0.483 nan 8.190 nan 0.000 0.450 57 A N -0.237 122.582 122.820 -0.001 0.000 1.898 57 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 57 A C 2.168 179.750 177.584 -0.003 0.000 1.181 57 A CA 1.656 53.691 52.037 -0.003 0.000 0.620 57 A CB -0.464 18.533 19.000 -0.004 0.000 0.819 57 A HN 0.500 nan 8.150 nan 0.000 0.442 58 I N -0.678 119.891 120.570 -0.003 0.000 2.179 58 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 58 I C 2.738 178.848 176.117 -0.011 0.000 1.088 58 I CA 1.102 62.398 61.300 -0.006 0.000 1.357 58 I CB -0.368 37.624 38.000 -0.014 0.000 1.051 58 I HN 0.302 nan 8.210 nan 0.000 0.409 59 Q N 0.554 120.346 119.800 -0.014 0.000 2.061 59 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 59 Q C 2.051 178.046 176.000 -0.009 0.000 0.984 59 Q CA 1.846 57.641 55.803 -0.014 0.000 0.846 59 Q CB -0.333 28.397 28.738 -0.013 0.000 0.902 59 Q HN 0.508 nan 8.270 nan 0.000 0.421 60 E N 0.329 120.525 120.200 -0.006 0.000 2.038 60 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 60 E C 1.778 178.376 176.600 -0.003 0.000 1.000 60 E CA 1.288 57.685 56.400 -0.004 0.000 0.803 60 E CB 0.185 29.883 29.700 -0.004 0.000 0.750 60 E HN 0.028 nan 8.360 nan 0.000 0.448 61 K N -0.127 120.272 120.400 -0.002 0.000 2.155 61 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 61 K C 2.004 178.605 176.600 0.002 0.000 1.052 61 K CA 0.406 56.693 56.287 0.001 0.000 0.948 61 K CB -0.256 32.247 32.500 0.005 0.000 0.728 61 K HN 0.186 nan 8.250 nan 0.000 0.448 62 L N 1.373 122.595 121.223 -0.001 0.000 2.046 62 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 62 L C 2.462 179.331 176.870 -0.001 0.000 1.077 62 L CA 1.545 56.384 54.840 -0.002 0.000 0.747 62 L CB -0.704 41.350 42.059 -0.009 0.000 0.896 62 L HN 0.145 nan 8.230 nan 0.000 0.432 63 R N -0.152 120.346 120.500 -0.003 0.000 2.092 63 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 63 R C 1.980 178.280 176.300 -0.001 0.000 1.119 63 R CA 1.238 57.337 56.100 -0.002 0.000 0.970 63 R CB -0.020 30.278 30.300 -0.003 0.000 0.864 63 R HN 0.444 nan 8.270 nan 0.000 0.440 64 E N 0.225 120.425 120.200 -0.000 0.000 2.338 64 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 64 E C 0.126 176.727 176.600 0.001 0.000 1.007 64 E CA 0.418 56.818 56.400 0.000 0.000 0.849 64 E CB 0.213 29.912 29.700 -0.001 0.000 0.774 64 E HN 0.237 nan 8.360 nan 0.000 0.506 65 Q N -1.797 118.005 119.800 0.003 0.000 2.489 65 Q HA -0.204 4.135 4.340 -0.000 0.000 0.259 65 Q C 0.848 176.851 176.000 0.006 0.000 0.934 65 Q CA 0.434 56.240 55.803 0.005 0.000 1.131 65 Q CB -1.634 27.107 28.738 0.004 0.000 1.472 65 Q HN 0.170 nan 8.270 nan 0.000 0.560 66 V N -1.494 118.423 119.914 0.005 0.000 2.407 66 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 66 V C 0.960 177.060 176.094 0.011 0.000 1.055 66 V CA 1.847 64.150 62.300 0.006 0.000 1.049 66 V CB 0.264 32.090 31.823 0.004 0.000 0.662 66 V HN 0.293 nan 8.190 nan 0.000 0.455 67 V N -0.971 118.952 119.914 0.015 0.000 3.012 67 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 67 V C -0.859 175.248 176.094 0.021 0.000 1.166 67 V CA -1.095 61.219 62.300 0.023 0.000 0.974 67 V CB 2.574 34.415 31.823 0.030 0.000 1.040 67 V HN 0.264 nan 8.190 nan 0.000 0.428 68 K N 2.205 122.621 120.400 0.027 0.000 2.095 68 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 68 K C 0.627 177.247 176.600 0.034 0.000 0.977 68 K CA -0.765 55.538 56.287 0.027 0.000 0.900 68 K CB 1.497 34.014 32.500 0.029 0.000 1.060 68 K HN 0.560 nan 8.250 nan 0.000 0.449 69 R N 1.732 122.251 120.500 0.032 0.000 2.105 69 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 69 R C 1.007 177.351 176.300 0.075 0.000 1.135 69 R CA 1.944 58.062 56.100 0.030 0.000 0.967 69 R CB -0.178 30.136 30.300 0.023 0.000 0.861 69 R HN 0.642 nan 8.270 nan 0.000 0.442 70 E N 0.682 120.938 120.200 0.093 0.000 2.265 70 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 70 E C 1.238 177.895 176.600 0.096 0.000 0.996 70 E CA 1.572 58.034 56.400 0.105 0.000 0.832 70 E CB -0.180 29.561 29.700 0.068 0.000 0.756 70 E HN 0.732 nan 8.360 nan 0.000 0.491 71 E N 0.106 120.354 120.200 0.081 0.000 2.479 71 E HA 0.026 4.375 4.350 -0.000 0.000 0.193 71 E C 0.048 176.720 176.600 0.119 0.000 1.049 71 E CA -0.190 56.265 56.400 0.091 0.000 0.870 71 E CB 0.174 29.915 29.700 0.068 0.000 0.944 71 E HN 0.092 nan 8.360 nan 0.000 0.492 72 L N 1.164 122.453 121.223 0.109 0.000 2.357 72 L HA 0.363 4.703 4.340 -0.000 0.000 0.273 72 L C -0.860 176.106 176.870 0.160 0.000 1.080 72 L CA -0.623 54.293 54.840 0.126 0.000 0.803 72 L CB 0.914 43.010 42.059 0.061 0.000 1.174 72 L HN 0.070 nan 8.230 nan 0.000 0.443 73 F N 4.843 124.830 119.950 0.062 0.000 2.513 73 F HA 0.511 5.037 4.527 -0.000 0.000 0.358 73 F C -0.721 175.107 175.800 0.046 0.000 1.118 73 F CA -0.726 57.284 58.000 0.017 0.000 1.037 73 F CB 0.630 39.593 39.000 -0.062 0.000 1.276 73 F HN 0.117 nan 8.300 nan 0.000 0.446 74 I N 6.838 127.332 120.570 -0.126 0.000 2.377 74 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 74 I C -0.508 175.580 176.117 -0.048 0.000 0.987 74 I CA -0.958 60.335 61.300 -0.012 0.000 1.185 74 I CB 1.328 39.273 38.000 -0.093 0.000 1.341 74 I HN 0.155 nan 8.210 nan 0.000 0.455 75 V N 5.098 125.086 119.914 0.123 0.000 2.495 75 V HA 0.645 4.764 4.120 -0.000 0.000 0.298 75 V C 0.111 176.272 176.094 0.111 0.000 1.031 75 V CA -0.348 62.033 62.300 0.135 0.000 0.871 75 V CB 1.892 33.876 31.823 0.268 0.000 0.988 75 V HN 0.905 nan 8.190 nan 0.000 0.432 76 S N 3.582 119.361 115.700 0.132 0.000 2.806 76 S HA 0.791 5.261 4.470 -0.000 0.000 0.306 76 S C -1.441 173.199 174.600 0.066 0.000 1.167 76 S CA -0.807 57.464 58.200 0.118 0.000 0.847 76 S CB 2.056 65.354 63.200 0.164 0.000 1.216 76 S HN 0.725 nan 8.310 nan 0.000 0.532 77 K N 1.277 121.630 120.400 -0.078 0.000 2.498 77 K HA 0.417 4.737 4.320 -0.000 0.000 0.254 77 K C -1.479 174.964 176.600 -0.263 0.000 0.933 77 K CA -0.742 55.333 56.287 -0.354 0.000 0.806 77 K CB 1.742 33.962 32.500 -0.466 0.000 1.301 77 K HN 0.479 nan 8.250 nan 0.000 0.432 78 L N 3.793 124.716 121.223 -0.500 0.000 2.369 78 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 78 L C -0.126 176.856 176.870 0.187 0.000 1.108 78 L CA -0.230 54.505 54.840 -0.174 0.000 0.852 78 L CB 0.229 42.101 42.059 -0.312 0.000 1.169 78 L HN 0.724 nan 8.230 nan 0.000 0.452 79 W N 5.757 127.174 121.300 0.195 0.000 2.129 79 W HA 0.070 4.730 4.660 -0.001 0.000 0.349 79 W C 0.858 177.462 176.519 0.142 0.000 1.279 79 W CA -0.934 56.516 57.345 0.175 0.000 1.306 79 W CB 1.306 30.874 29.460 0.181 0.000 1.140 79 W HN 0.644 nan 8.180 nan 0.000 0.613 80 C N 1.271 119.608 119.300 -1.604 0.000 2.419 80 C HA -0.189 4.271 4.460 -0.000 0.000 0.283 80 C C 2.453 176.848 174.990 -0.993 0.000 1.373 80 C CA 1.732 59.788 59.018 -1.603 0.000 1.781 80 C CB -1.900 24.196 27.740 -2.740 0.000 1.886 80 C HN 0.730 nan 8.230 nan 0.000 0.520 81 T N -3.488 110.708 114.554 -0.597 0.000 3.148 81 T HA 0.023 4.373 4.350 -0.000 0.000 0.253 81 T C 0.516 174.969 174.700 -0.411 0.000 1.134 81 T CA 0.681 62.572 62.100 -0.348 0.000 1.051 81 T CB -0.504 68.257 68.868 -0.178 0.000 0.959 81 T HN 0.604 nan 8.240 nan 0.000 0.525 82 Y N -0.234 120.111 120.300 0.074 0.000 2.716 82 Y HA 0.400 4.950 4.550 -0.000 0.000 0.260 82 Y C 1.258 177.248 175.900 0.151 0.000 1.141 82 Y CA -1.142 57.031 58.100 0.120 0.000 1.168 82 Y CB -0.140 38.397 38.460 0.128 0.000 1.189 82 Y HN 0.255 nan 8.280 nan 0.000 0.549 83 H N -0.342 118.744 119.070 0.027 0.000 2.529 83 H HA 0.048 4.604 4.556 -0.000 0.000 0.277 83 H C 0.435 175.788 175.328 0.043 0.000 0.999 83 H CA 0.193 56.251 56.048 0.017 0.000 1.256 83 H CB -0.010 29.728 29.762 -0.039 0.000 1.402 83 H HN 0.207 nan 8.280 nan 0.000 0.566 84 E N 0.613 120.909 120.200 0.160 0.000 2.452 84 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 84 E C 1.370 178.025 176.600 0.092 0.000 0.987 84 E CA 0.075 56.539 56.400 0.108 0.000 0.926 84 E CB 0.711 30.463 29.700 0.087 0.000 0.934 84 E HN 0.128 nan 8.360 nan 0.000 0.452 85 K N 2.042 122.482 120.400 0.067 0.000 2.107 85 K HA -0.204 4.116 4.320 -0.000 0.000 0.211 85 K C 1.675 178.303 176.600 0.046 0.000 1.049 85 K CA 1.884 58.200 56.287 0.047 0.000 0.927 85 K CB -0.266 32.257 32.500 0.039 0.000 0.714 85 K HN 0.658 nan 8.250 nan 0.000 0.452 86 G N -0.797 108.035 108.800 0.053 0.000 2.744 86 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.211 86 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.211 86 G C 1.073 176.013 174.900 0.067 0.000 1.143 86 G CA 0.163 45.293 45.100 0.050 0.000 0.788 86 G HN 0.214 nan 8.290 nan 0.000 0.534 87 L N -0.132 121.150 121.223 0.100 0.000 2.590 87 L HA 0.153 4.492 4.340 -0.000 0.000 0.227 87 L C 2.499 179.445 176.870 0.127 0.000 1.099 87 L CA -0.141 54.788 54.840 0.148 0.000 0.872 87 L CB 0.270 42.479 42.059 0.249 0.000 1.088 87 L HN -0.005 nan 8.230 nan 0.000 0.479 88 V N 0.759 120.729 119.914 0.094 0.000 2.287 88 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 88 V C 2.602 178.710 176.094 0.023 0.000 1.053 88 V CA 2.064 64.407 62.300 0.072 0.000 1.027 88 V CB -0.418 31.431 31.823 0.044 0.000 0.646 88 V HN 0.437 nan 8.190 nan 0.000 0.447 89 K N 0.029 120.426 120.400 -0.005 0.000 2.057 89 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 89 K C 2.178 178.734 176.600 -0.074 0.000 1.049 89 K CA 1.634 57.892 56.287 -0.047 0.000 0.931 89 K CB -0.636 31.841 32.500 -0.038 0.000 0.714 89 K HN 0.498 nan 8.250 nan 0.000 0.440 90 G N 0.358 109.129 108.800 -0.049 0.000 2.440 90 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 90 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 90 G C 1.546 176.351 174.900 -0.159 0.000 1.154 90 G CA 0.974 46.033 45.100 -0.068 0.000 0.767 90 G HN 0.447 nan 8.290 nan 0.000 0.552 91 A N -0.223 122.458 122.820 -0.231 0.000 1.898 91 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 91 A C 2.584 180.006 177.584 -0.270 0.000 1.181 91 A CA 1.790 53.556 52.037 -0.452 0.000 0.620 91 A CB -1.170 17.508 19.000 -0.536 0.000 0.819 91 A HN 0.501 nan 8.150 nan 0.000 0.442 92 C N -0.561 118.623 119.300 -0.193 0.000 2.446 92 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 92 C C 2.796 177.613 174.990 -0.288 0.000 1.275 92 C CA 1.578 60.375 59.018 -0.367 0.000 1.727 92 C CB -1.410 26.044 27.740 -0.476 0.000 2.010 92 C HN 0.688 nan 8.230 nan 0.000 0.486 93 Q N 0.156 119.835 119.800 -0.201 0.000 2.124 93 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 93 Q C 2.197 178.120 176.000 -0.129 0.000 0.977 93 Q CA 1.691 57.405 55.803 -0.148 0.000 0.850 93 Q CB -0.183 28.492 28.738 -0.105 0.000 0.901 93 Q HN 0.534 nan 8.270 nan 0.000 0.429 94 K N 0.451 120.765 120.400 -0.144 0.000 2.026 94 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 94 K C 1.950 178.498 176.600 -0.087 0.000 1.048 94 K CA 1.814 58.032 56.287 -0.114 0.000 0.929 94 K CB -0.580 31.816 32.500 -0.174 0.000 0.713 94 K HN 0.028 nan 8.250 nan 0.000 0.439 95 T N 1.092 115.574 114.554 -0.119 0.000 2.746 95 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 95 T C 1.664 176.314 174.700 -0.083 0.000 1.039 95 T CA 1.395 63.458 62.100 -0.062 0.000 1.142 95 T CB -0.163 68.669 68.868 -0.060 0.000 0.866 95 T HN 0.125 nan 8.240 nan 0.000 0.444 96 L N 0.690 121.834 121.223 -0.132 0.000 2.083 96 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 96 L C 2.824 179.642 176.870 -0.085 0.000 1.083 96 L CA 0.926 55.690 54.840 -0.128 0.000 0.752 96 L CB -0.483 41.487 42.059 -0.149 0.000 0.899 96 L HN 0.243 nan 8.230 nan 0.000 0.433 97 S N -0.333 115.328 115.700 -0.066 0.000 2.356 97 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 97 S C 1.526 176.113 174.600 -0.021 0.000 1.032 97 S CA 1.448 59.624 58.200 -0.039 0.000 1.005 97 S CB -0.279 62.905 63.200 -0.027 0.000 0.867 97 S HN 0.431 nan 8.310 nan 0.000 0.449 98 D N 1.377 121.773 120.400 -0.007 0.000 2.117 98 D HA 0.013 4.653 4.640 -0.000 0.000 0.198 98 D C 1.707 178.009 176.300 0.003 0.000 0.982 98 D CA 0.770 54.780 54.000 0.016 0.000 0.828 98 D CB -0.275 40.556 40.800 0.051 0.000 0.967 98 D HN 0.299 nan 8.370 nan 0.000 0.464 99 L N -0.207 121.006 121.223 -0.016 0.000 2.478 99 L HA 0.020 4.360 4.340 -0.000 0.000 0.223 99 L C 0.164 177.006 176.870 -0.047 0.000 1.140 99 L CA 0.170 54.993 54.840 -0.029 0.000 0.842 99 L CB -0.222 41.808 42.059 -0.049 0.000 0.953 99 L HN -0.037 nan 8.230 nan 0.000 0.452 100 K N 0.602 120.973 120.400 -0.048 0.000 3.150 100 K HA -0.161 4.159 4.320 -0.000 0.000 0.267 100 K C -0.791 175.763 176.600 -0.077 0.000 1.028 100 K CA 0.506 56.763 56.287 -0.051 0.000 0.753 100 K CB -1.696 30.784 32.500 -0.034 0.000 1.288 100 K HN 0.233 nan 8.250 nan 0.000 0.473 101 L N -0.254 120.905 121.223 -0.107 0.000 2.301 101 L HA 0.386 4.725 4.340 -0.000 0.000 0.264 101 L C 0.923 177.705 176.870 -0.146 0.000 1.016 101 L CA -0.850 53.892 54.840 -0.163 0.000 0.821 101 L CB 1.580 43.492 42.059 -0.245 0.000 1.346 101 L HN 0.206 nan 8.230 nan 0.000 0.429 102 D N -1.465 118.850 120.400 -0.142 0.000 2.379 102 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 102 D C -0.448 175.855 176.300 0.006 0.000 1.065 102 D CA 0.294 54.263 54.000 -0.050 0.000 0.848 102 D CB 0.160 40.972 40.800 0.019 0.000 0.949 102 D HN 0.366 nan 8.370 nan 0.000 0.509 103 Y N -1.949 118.281 120.300 -0.116 0.000 2.609 103 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 103 Y C -1.796 174.004 175.900 -0.168 0.000 1.129 103 Y CA -1.839 56.172 58.100 -0.149 0.000 1.040 103 Y CB 0.727 39.103 38.460 -0.140 0.000 1.310 103 Y HN -0.248 nan 8.280 nan 0.000 0.460 104 L N 2.855 124.008 121.223 -0.117 0.000 2.322 104 L HA 0.388 4.727 4.340 -0.000 0.000 0.279 104 L C 0.735 177.555 176.870 -0.083 0.000 1.036 104 L CA -0.238 54.489 54.840 -0.187 0.000 0.807 104 L CB 1.349 43.291 42.059 -0.195 0.000 1.226 104 L HN 0.936 nan 8.230 nan 0.000 0.433 105 D N 1.601 121.841 120.400 -0.266 0.000 2.194 105 D HA -0.011 4.629 4.640 -0.000 0.000 0.204 105 D C 0.044 176.105 176.300 -0.399 0.000 0.964 105 D CA 1.132 54.858 54.000 -0.457 0.000 0.846 105 D CB 0.740 40.796 40.800 -1.239 0.000 0.962 105 D HN 0.136 nan 8.370 nan 0.000 0.490 106 L N -0.153 120.917 121.223 -0.255 0.000 2.526 106 L HA 0.334 4.673 4.340 -0.000 0.000 0.263 106 L C -2.060 174.862 176.870 0.088 0.000 0.943 106 L CA -0.905 53.919 54.840 -0.026 0.000 0.859 106 L CB 2.222 44.356 42.059 0.125 0.000 1.313 106 L HN -0.234 nan 8.230 nan 0.000 0.406 107 Y N 4.943 125.198 120.300 -0.075 0.000 2.361 107 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 107 Y C -1.465 174.399 175.900 -0.060 0.000 0.965 107 Y CA -1.112 56.940 58.100 -0.080 0.000 1.091 107 Y CB 1.563 39.956 38.460 -0.111 0.000 1.182 107 Y HN 0.563 nan 8.280 nan 0.000 0.450 108 L N 6.677 127.739 121.223 -0.268 0.000 2.334 108 L HA 0.531 4.871 4.340 -0.000 0.000 0.276 108 L C -0.378 176.285 176.870 -0.346 0.000 1.014 108 L CA -1.049 53.647 54.840 -0.240 0.000 0.815 108 L CB 1.954 43.911 42.059 -0.170 0.000 1.268 108 L HN 0.528 nan 8.230 nan 0.000 0.428 109 I N 1.868 122.319 120.570 -0.198 0.000 2.505 109 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 109 I C 1.319 177.431 176.117 -0.008 0.000 1.104 109 I CA 0.155 61.385 61.300 -0.117 0.000 1.387 109 I CB 0.568 38.577 38.000 0.015 0.000 1.404 109 I HN 0.714 nan 8.210 nan 0.000 0.528 110 H N 5.509 124.521 119.070 -0.096 0.000 2.389 110 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 110 H C -0.342 174.784 175.328 -0.337 0.000 1.081 110 H CA 1.062 57.028 56.048 -0.137 0.000 1.345 110 H CB 0.446 30.243 29.762 0.058 0.000 1.393 110 H HN 0.543 nan 8.280 nan 0.000 0.520 111 W N -1.569 119.767 121.300 0.060 0.000 3.167 111 W HA 0.232 4.892 4.660 -0.000 0.000 0.324 111 W C -1.840 174.628 176.519 -0.085 0.000 1.230 111 W CA -1.890 55.400 57.345 -0.093 0.000 1.184 111 W CB 1.389 30.609 29.460 -0.399 0.000 1.414 111 W HN -0.177 nan 8.180 nan 0.000 0.551 112 P HA -0.048 nan 4.420 nan 0.000 0.229 112 P C 0.579 177.751 177.300 -0.214 0.000 1.160 112 P CA 1.015 63.882 63.100 -0.389 0.000 0.777 112 P CB -0.074 31.044 31.700 -0.970 0.000 0.814 113 T N -1.494 112.829 114.554 -0.385 0.000 2.779 113 T HA 0.516 4.865 4.350 -0.000 0.000 0.296 113 T C 0.695 174.870 174.700 -0.875 0.000 0.938 113 T CA -0.660 60.976 62.100 -0.773 0.000 1.119 113 T CB 1.017 69.312 68.868 -0.955 0.000 0.891 113 T HN 0.025 nan 8.240 nan 0.000 0.526 114 G N 2.730 111.219 108.800 -0.517 0.000 2.356 114 G HA2 0.576 4.536 3.960 -0.000 0.000 0.298 114 G HA3 0.576 4.536 3.960 -0.000 0.000 0.298 114 G C -0.957 173.902 174.900 -0.069 0.000 1.145 114 G CA -0.665 44.056 45.100 -0.631 0.000 0.850 114 G HN 0.586 nan 8.290 nan 0.000 0.487 115 F N 0.025 119.777 119.950 -0.330 0.000 2.523 115 F HA 0.462 4.989 4.527 -0.000 0.000 0.329 115 F C 0.776 176.495 175.800 -0.135 0.000 1.061 115 F CA -2.098 55.789 58.000 -0.188 0.000 0.967 115 F CB 1.826 40.681 39.000 -0.242 0.000 1.218 115 F HN 0.569 nan 8.300 nan 0.000 0.480 116 K N 1.494 121.964 120.400 0.117 0.000 2.489 116 K HA 0.261 4.581 4.320 -0.000 0.000 0.278 116 K C -2.824 173.794 176.600 0.030 0.000 1.000 116 K CA -1.153 55.163 56.287 0.048 0.000 1.012 116 K CB -0.216 32.300 32.500 0.027 0.000 0.903 116 K HN 0.171 nan 8.250 nan 0.000 0.485 117 P HA 0.117 nan 4.420 nan 0.000 0.267 117 P C -0.064 177.234 177.300 -0.004 0.000 1.200 117 P CA 0.129 63.209 63.100 -0.033 0.000 0.772 117 P CB 1.020 32.714 31.700 -0.011 0.000 0.855 118 G N 1.290 110.083 108.800 -0.012 0.000 2.333 118 G HA2 0.086 4.046 3.960 -0.000 0.000 0.288 118 G HA3 0.086 4.046 3.960 -0.000 0.000 0.288 118 G C -0.242 174.682 174.900 0.041 0.000 1.286 118 G CA -0.443 44.671 45.100 0.024 0.000 0.865 118 G HN 0.286 nan 8.290 nan 0.000 0.506 119 K N 0.044 120.465 120.400 0.034 0.000 2.361 119 K HA 0.137 4.456 4.320 -0.000 0.000 0.196 119 K C 0.282 176.841 176.600 -0.068 0.000 1.039 119 K CA 0.417 56.712 56.287 0.013 0.000 1.001 119 K CB 0.131 32.632 32.500 0.002 0.000 0.795 119 K HN 0.440 nan 8.250 nan 0.000 0.495 120 E N 0.636 120.826 120.200 -0.016 0.000 2.289 120 E HA 0.015 4.364 4.350 -0.000 0.000 0.278 120 E C 0.846 177.545 176.600 0.165 0.000 1.032 120 E CA -0.183 56.211 56.400 -0.010 0.000 0.854 120 E CB 0.442 30.176 29.700 0.057 0.000 1.046 120 E HN -0.057 nan 8.360 nan 0.000 0.409 121 F N 0.998 121.079 119.950 0.218 0.000 2.293 121 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 121 F C 0.971 177.002 175.800 0.385 0.000 1.086 121 F CA 0.570 58.750 58.000 0.299 0.000 1.375 121 F CB -0.128 38.897 39.000 0.041 0.000 1.045 121 F HN 0.285 nan 8.300 nan 0.000 0.516 122 F N 1.785 121.999 119.950 0.440 0.000 2.564 122 F HA 0.352 4.879 4.527 -0.001 0.000 0.368 122 F C -2.239 173.573 175.800 0.020 0.000 1.127 122 F CA -2.986 55.130 58.000 0.194 0.000 1.170 122 F CB 0.237 39.306 39.000 0.115 0.000 1.397 122 F HN -0.276 nan 8.300 nan 0.000 0.493 123 P HA 0.138 nan 4.420 nan 0.000 0.267 123 P C -0.644 176.646 177.300 -0.015 0.000 1.205 123 P CA 0.206 63.332 63.100 0.043 0.000 0.765 123 P CB 1.407 33.128 31.700 0.035 0.000 0.828 124 L N 2.912 124.132 121.223 -0.005 0.000 2.334 124 L HA 0.304 4.643 4.340 -0.000 0.000 0.273 124 L C 0.442 177.295 176.870 -0.028 0.000 1.013 124 L CA -0.991 53.833 54.840 -0.027 0.000 0.816 124 L CB 1.407 43.457 42.059 -0.015 0.000 1.278 124 L HN 0.314 nan 8.230 nan 0.000 0.431 125 D N 1.146 121.523 120.400 -0.038 0.000 2.608 125 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 125 D C 0.721 177.006 176.300 -0.024 0.000 1.123 125 D CA -0.213 53.767 54.000 -0.032 0.000 1.030 125 D CB 0.560 41.336 40.800 -0.039 0.000 1.093 125 D HN 0.565 nan 8.370 nan 0.000 0.497 126 E N 0.418 120.608 120.200 -0.018 0.000 3.989 126 E HA -0.383 3.966 4.350 -0.000 0.000 0.213 126 E C 0.906 177.498 176.600 -0.014 0.000 1.243 126 E CA 2.450 58.842 56.400 -0.013 0.000 2.156 126 E CB -1.470 28.223 29.700 -0.012 0.000 1.852 126 E HN 0.469 nan 8.360 nan 0.000 0.298 127 S N -0.179 115.510 115.700 -0.017 0.000 2.350 127 S HA 0.008 4.478 4.470 -0.000 0.000 0.193 127 S C 1.569 176.154 174.600 -0.025 0.000 1.322 127 S CA 1.394 59.582 58.200 -0.020 0.000 2.111 127 S CB -1.024 62.164 63.200 -0.020 0.000 0.690 127 S HN 0.676 nan 8.310 nan 0.000 0.359 128 G N 1.207 109.988 108.800 -0.032 0.000 2.688 128 G HA2 0.308 4.268 3.960 -0.000 0.000 0.214 128 G HA3 0.308 4.268 3.960 -0.000 0.000 0.214 128 G C 0.601 175.470 174.900 -0.051 0.000 1.211 128 G CA 0.397 45.474 45.100 -0.038 0.000 0.853 128 G HN 0.888 nan 8.290 nan 0.000 0.591 129 N N -0.447 118.217 118.700 -0.060 0.000 2.381 129 N HA 0.475 5.215 4.740 -0.000 0.000 0.254 129 N C -0.012 175.441 175.510 -0.095 0.000 1.264 129 N CA -0.131 52.872 53.050 -0.078 0.000 0.942 129 N CB 0.481 nan 38.487 nan 0.000 1.190 129 N HN 0.193 nan 8.380 nan 0.000 0.495 130 V N 0.968 120.800 119.914 -0.136 0.000 2.585 130 V HA 0.136 4.256 4.120 -0.000 0.000 0.296 130 V C 0.497 176.473 176.094 -0.196 0.000 1.035 130 V CA -0.454 61.710 62.300 -0.226 0.000 1.084 130 V CB 0.950 32.528 31.823 -0.408 0.000 0.953 130 V HN 0.594 nan 8.190 nan 0.000 0.483 131 V N 9.017 128.830 119.914 -0.168 0.000 2.427 131 V HA 0.214 4.334 4.120 -0.000 0.000 0.268 131 V C -1.562 174.494 176.094 -0.064 0.000 1.046 131 V CA -1.240 61.002 62.300 -0.097 0.000 0.970 131 V CB 1.018 32.809 31.823 -0.053 0.000 1.001 131 V HN 0.792 nan 8.190 nan 0.000 0.476 132 P HA 0.172 nan 4.420 nan 0.000 0.276 132 P C -0.310 177.009 177.300 0.031 0.000 1.244 132 P CA -0.118 63.004 63.100 0.036 0.000 0.801 132 P CB 1.402 32.976 31.700 -0.210 0.000 1.006 133 S N 0.487 116.235 115.700 0.081 0.000 2.646 133 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 133 S C 0.763 175.371 174.600 0.014 0.000 1.222 133 S CA -0.473 57.750 58.200 0.038 0.000 1.014 133 S CB 0.175 63.398 63.200 0.039 0.000 0.991 133 S HN 0.506 nan 8.310 nan 0.000 0.533 134 D N 0.949 121.354 120.400 0.008 0.000 2.328 134 D HA 0.067 4.706 4.640 -0.000 0.000 0.221 134 D C 0.890 177.206 176.300 0.027 0.000 1.072 134 D CA -0.029 53.972 54.000 0.000 0.000 0.850 134 D CB -0.875 39.922 40.800 -0.006 0.000 0.922 134 D HN 0.528 nan 8.370 nan 0.000 0.516 135 T N -0.889 113.697 114.554 0.053 0.000 2.856 135 T HA 0.168 4.517 4.350 -0.000 0.000 0.306 135 T C 0.460 175.214 174.700 0.090 0.000 1.062 135 T CA -0.796 61.350 62.100 0.077 0.000 1.083 135 T CB 0.920 69.855 68.868 0.112 0.000 0.984 135 T HN 0.393 nan 8.240 nan 0.000 0.542 136 N N 1.229 119.982 118.700 0.088 0.000 2.531 136 N HA 0.333 5.072 4.740 -0.000 0.000 0.290 136 N C 0.897 176.472 175.510 0.109 0.000 1.257 136 N CA -1.077 52.024 53.050 0.085 0.000 0.863 136 N CB 1.628 40.148 38.487 0.055 0.000 1.320 136 N HN 0.484 nan 8.380 nan 0.000 0.538 137 I N -0.003 120.624 120.570 0.095 0.000 2.264 137 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 137 I C 1.909 178.132 176.117 0.175 0.000 1.111 137 I CA 1.153 62.535 61.300 0.135 0.000 1.382 137 I CB -0.132 37.914 38.000 0.076 0.000 1.060 137 I HN 0.468 nan 8.210 nan 0.000 0.418 138 L N 0.178 121.481 121.223 0.133 0.000 2.109 138 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 138 L C 2.056 179.025 176.870 0.164 0.000 1.086 138 L CA 1.754 56.687 54.840 0.156 0.000 0.760 138 L CB -1.027 41.089 42.059 0.095 0.000 0.910 138 L HN 0.215 nan 8.230 nan 0.000 0.437 139 D N -1.071 119.399 120.400 0.117 0.000 2.104 139 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 139 D C 1.984 178.339 176.300 0.092 0.000 0.994 139 D CA 1.918 55.974 54.000 0.093 0.000 0.830 139 D CB -0.145 40.702 40.800 0.078 0.000 0.959 139 D HN 0.290 nan 8.370 nan 0.000 0.452 140 T N 0.110 114.725 114.554 0.102 0.000 2.857 140 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 140 T C 1.669 176.420 174.700 0.084 0.000 1.048 140 T CA 0.479 62.606 62.100 0.046 0.000 1.139 140 T CB -0.237 68.600 68.868 -0.052 0.000 0.874 140 T HN 0.350 nan 8.240 nan 0.000 0.455 141 W N 1.910 123.207 121.300 -0.004 0.000 2.358 141 W HA -0.150 4.510 4.660 -0.001 0.000 0.303 141 W C 2.572 179.104 176.519 0.021 0.000 1.208 141 W CA 1.123 58.471 57.345 0.004 0.000 1.274 141 W CB -0.323 29.149 29.460 0.020 0.000 1.138 141 W HN 0.295 nan 8.180 nan 0.000 0.515 142 A N 0.812 123.677 122.820 0.074 0.000 1.908 142 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 142 A C 2.086 179.626 177.584 -0.074 0.000 1.181 142 A CA 2.667 54.701 52.037 -0.006 0.000 0.627 142 A CB -1.283 17.747 19.000 0.049 0.000 0.818 142 A HN 0.307 nan 8.150 nan 0.000 0.445 143 A N -1.181 121.604 122.820 -0.058 0.000 1.969 143 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 143 A C 2.155 179.667 177.584 -0.119 0.000 1.169 143 A CA 1.788 53.788 52.037 -0.061 0.000 0.635 143 A CB -0.425 18.561 19.000 -0.023 0.000 0.810 143 A HN 0.436 nan 8.150 nan 0.000 0.445 144 M N -0.322 119.143 119.600 -0.225 0.000 2.132 144 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 144 M C 1.840 177.923 176.300 -0.362 0.000 1.065 144 M CA 1.336 56.440 55.300 -0.326 0.000 1.122 144 M CB -1.383 30.860 32.600 -0.595 0.000 1.365 144 M HN 0.528 nan 8.290 nan 0.000 0.411 145 E N 0.166 120.130 120.200 -0.393 0.000 2.153 145 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 145 E C 1.819 178.406 176.600 -0.022 0.000 0.988 145 E CA 0.969 57.289 56.400 -0.134 0.000 0.811 145 E CB -0.109 29.559 29.700 -0.053 0.000 0.746 145 E HN 0.601 nan 8.360 nan 0.000 0.466 146 E N 0.349 120.512 120.200 -0.062 0.000 2.153 146 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 146 E C 1.815 178.379 176.600 -0.060 0.000 0.988 146 E CA 0.523 56.902 56.400 -0.035 0.000 0.811 146 E CB 0.066 29.743 29.700 -0.037 0.000 0.746 146 E HN 0.089 nan 8.360 nan 0.000 0.466 147 L N 0.222 121.386 121.223 -0.098 0.000 2.083 147 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 147 L C 2.203 178.987 176.870 -0.143 0.000 1.083 147 L CA 1.200 55.969 54.840 -0.119 0.000 0.752 147 L CB -0.642 41.340 42.059 -0.129 0.000 0.899 147 L HN 0.046 nan 8.230 nan 0.000 0.433 148 V N -0.562 119.240 119.914 -0.187 0.000 2.307 148 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 148 V C 2.050 178.044 176.094 -0.166 0.000 1.045 148 V CA 1.654 63.788 62.300 -0.276 0.000 1.024 148 V CB -0.523 30.923 31.823 -0.628 0.000 0.651 148 V HN 0.372 nan 8.190 nan 0.000 0.449 149 D N -0.087 120.282 120.400 -0.052 0.000 2.264 149 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 149 D C 1.973 178.254 176.300 -0.032 0.000 0.966 149 D CA 0.883 54.884 54.000 0.003 0.000 0.864 149 D CB -0.061 40.774 40.800 0.059 0.000 0.933 149 D HN 0.579 nan 8.370 nan 0.000 0.499 150 E N -0.552 119.615 120.200 -0.054 0.000 2.479 150 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 150 E C 1.183 177.741 176.600 -0.070 0.000 1.049 150 E CA 0.251 56.618 56.400 -0.056 0.000 0.870 150 E CB 0.552 30.218 29.700 -0.057 0.000 0.944 150 E HN 0.219 nan 8.360 nan 0.000 0.492 151 G N 1.323 110.068 108.800 -0.091 0.000 2.159 151 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.256 151 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.256 151 G C 0.874 175.722 174.900 -0.087 0.000 0.977 151 G CA 0.350 45.390 45.100 -0.101 0.000 0.652 151 G HN 0.276 nan 8.290 nan 0.000 0.531 152 L N -0.365 120.800 121.223 -0.096 0.000 2.240 152 L HA 0.290 4.630 4.340 -0.000 0.000 0.211 152 L C 1.423 178.235 176.870 -0.098 0.000 1.106 152 L CA 1.378 56.159 54.840 -0.097 0.000 0.793 152 L CB -0.122 41.849 42.059 -0.147 0.000 0.927 152 L HN 0.519 nan 8.230 nan 0.000 0.446 153 V N -4.819 115.020 119.914 -0.124 0.000 2.925 153 V HA 0.338 4.457 4.120 -0.000 0.000 0.311 153 V C 0.258 176.270 176.094 -0.136 0.000 1.104 153 V CA -0.977 61.255 62.300 -0.114 0.000 0.954 153 V CB 2.155 33.889 31.823 -0.147 0.000 1.022 153 V HN 0.031 nan 8.190 nan 0.000 0.427 154 K N 1.935 122.266 120.400 -0.115 0.000 2.262 154 K HA 0.614 4.934 4.320 -0.000 0.000 0.200 154 K C 0.548 177.051 176.600 -0.162 0.000 1.049 154 K CA 1.181 57.370 56.287 -0.163 0.000 0.979 154 K CB 0.847 33.255 32.500 -0.154 0.000 0.773 154 K HN 1.038 nan 8.250 nan 0.000 0.474 155 A N 1.443 124.191 122.820 -0.120 0.000 2.594 155 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 155 A C -1.168 176.390 177.584 -0.044 0.000 1.071 155 A CA -0.939 51.051 52.037 -0.078 0.000 0.685 155 A CB 1.147 20.156 19.000 0.015 0.000 1.285 155 A HN 0.221 nan 8.150 nan 0.000 0.405 156 I N -0.907 119.649 120.570 -0.023 0.000 2.785 156 I HA 0.992 5.162 4.170 -0.000 0.000 0.302 156 I C 0.177 176.401 176.117 0.179 0.000 1.069 156 I CA -0.796 60.502 61.300 -0.004 0.000 1.045 156 I CB 2.276 40.118 38.000 -0.264 0.000 1.236 156 I HN 0.922 nan 8.210 nan 0.000 0.429 157 G N 3.923 112.829 108.800 0.177 0.000 2.782 157 G HA2 0.750 4.710 3.960 -0.000 0.000 0.304 157 G HA3 0.750 4.710 3.960 -0.000 0.000 0.304 157 G C -1.221 173.700 174.900 0.034 0.000 1.315 157 G CA -0.867 44.328 45.100 0.158 0.000 0.791 157 G HN 0.961 nan 8.290 nan 0.000 0.519 158 I N -2.766 117.691 120.570 -0.189 0.000 3.145 158 I HA 0.893 5.063 4.170 -0.000 0.000 0.313 158 I C -0.825 175.133 176.117 -0.266 0.000 1.122 158 I CA -1.103 59.915 61.300 -0.471 0.000 0.987 158 I CB 2.265 39.506 38.000 -1.264 0.000 1.236 158 I HN 0.615 nan 8.210 nan 0.000 0.453 159 S N 2.020 117.629 115.700 -0.152 0.000 2.546 159 S HA 0.426 4.896 4.470 -0.000 0.000 0.272 159 S C -0.378 174.257 174.600 0.059 0.000 1.140 159 S CA -0.486 57.693 58.200 -0.036 0.000 0.920 159 S CB 0.856 63.995 63.200 -0.101 0.000 1.083 159 S HN 0.915 nan 8.310 nan 0.000 0.476 160 N N 1.305 120.037 118.700 0.052 0.000 2.747 160 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 160 N C -1.244 174.350 175.510 0.140 0.000 1.107 160 N CA 0.834 53.904 53.050 0.034 0.000 0.707 160 N CB -1.458 36.722 38.487 -0.511 0.000 1.054 160 N HN 0.451 nan 8.380 nan 0.000 0.555 161 F N 1.693 121.600 119.950 -0.073 0.000 2.404 161 F HA 0.271 4.798 4.527 -0.000 0.000 0.345 161 F C 1.406 177.177 175.800 -0.048 0.000 1.110 161 F CA -1.235 56.714 58.000 -0.085 0.000 1.130 161 F CB 0.731 39.678 39.000 -0.089 0.000 1.129 161 F HN 0.089 nan 8.300 nan 0.000 0.500 162 N N 1.925 120.628 118.700 0.006 0.000 2.347 162 N HA -0.004 4.736 4.740 -0.000 0.000 0.253 162 N C 1.220 176.668 175.510 -0.104 0.000 1.274 162 N CA -0.069 52.972 53.050 -0.016 0.000 0.941 162 N CB -0.049 38.385 38.487 -0.089 0.000 1.200 162 N HN 0.669 nan 8.380 nan 0.000 0.514 163 H N -0.517 118.341 119.070 -0.352 0.000 2.457 163 H HA -0.000 4.556 4.556 -0.000 0.000 0.294 163 H C 1.296 176.302 175.328 -0.536 0.000 1.064 163 H CA 1.084 56.751 56.048 -0.635 0.000 1.330 163 H CB -0.233 28.870 29.762 -1.099 0.000 1.395 163 H HN 0.493 nan 8.280 nan 0.000 0.541 164 L N 0.467 121.092 121.223 -0.996 0.000 2.109 164 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 164 L C 2.834 179.507 176.870 -0.328 0.000 1.086 164 L CA 1.092 55.513 54.840 -0.698 0.000 0.760 164 L CB -0.283 41.414 42.059 -0.603 0.000 0.910 164 L HN 0.285 nan 8.230 nan 0.000 0.437 165 Q N -0.757 118.898 119.800 -0.242 0.000 2.123 165 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 165 Q C 2.330 178.366 176.000 0.060 0.000 0.966 165 Q CA 1.162 56.902 55.803 -0.104 0.000 0.845 165 Q CB -0.051 28.557 28.738 -0.216 0.000 0.907 165 Q HN 0.335 nan 8.270 nan 0.000 0.439 166 V N 0.964 120.919 119.914 0.068 0.000 2.261 166 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 166 V C 2.085 178.193 176.094 0.023 0.000 1.047 166 V CA 2.028 64.368 62.300 0.066 0.000 1.015 166 V CB -0.478 31.461 31.823 0.193 0.000 0.642 166 V HN 0.290 nan 8.190 nan 0.000 0.446 167 E N -0.220 119.989 120.200 0.015 0.000 2.160 167 E HA -0.249 4.100 4.350 -0.000 0.000 0.195 167 E C 2.102 178.684 176.600 -0.030 0.000 0.991 167 E CA 1.537 57.956 56.400 0.032 0.000 0.810 167 E CB -0.362 29.325 29.700 -0.022 0.000 0.742 167 E HN 0.544 nan 8.360 nan 0.000 0.466 168 M N -0.488 119.074 119.600 -0.063 0.000 2.117 168 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 168 M C 1.831 178.091 176.300 -0.067 0.000 1.065 168 M CA 1.556 56.822 55.300 -0.057 0.000 1.114 168 M CB -0.080 32.486 32.600 -0.056 0.000 1.361 168 M HN 0.164 nan 8.290 nan 0.000 0.408 169 I N 0.263 120.760 120.570 -0.122 0.000 2.202 169 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 169 I C 2.174 178.176 176.117 -0.192 0.000 1.091 169 I CA 1.057 62.201 61.300 -0.260 0.000 1.368 169 I CB -0.410 37.242 38.000 -0.579 0.000 1.058 169 I HN 0.338 nan 8.210 nan 0.000 0.410 170 L N 0.645 121.791 121.223 -0.128 0.000 2.187 170 L HA -0.188 4.151 4.340 -0.000 0.000 0.213 170 L C 1.383 178.234 176.870 -0.032 0.000 1.100 170 L CA 1.089 55.889 54.840 -0.066 0.000 0.765 170 L CB -0.585 41.465 42.059 -0.016 0.000 0.904 170 L HN 0.384 nan 8.230 nan 0.000 0.437 171 N N -0.008 118.676 118.700 -0.027 0.000 2.270 171 N HA 0.003 4.742 4.740 -0.000 0.000 0.198 171 N C 0.387 175.892 175.510 -0.009 0.000 1.117 171 N CA 0.113 53.157 53.050 -0.011 0.000 0.845 171 N CB 0.263 38.747 38.487 -0.006 0.000 0.980 171 N HN 0.279 nan 8.380 nan 0.000 0.486 172 K N 3.184 123.577 120.400 -0.012 0.000 2.447 172 K HA 0.061 4.381 4.320 -0.000 0.000 0.281 172 K C -2.217 174.395 176.600 0.019 0.000 1.031 172 K CA -1.029 55.266 56.287 0.013 0.000 1.019 172 K CB 0.524 33.047 32.500 0.037 0.000 0.918 172 K HN -0.054 nan 8.250 nan 0.000 0.476 173 P HA -0.035 nan 4.420 nan 0.000 0.261 173 P C 0.334 177.646 177.300 0.019 0.000 1.183 173 P CA 0.769 63.878 63.100 0.015 0.000 0.761 173 P CB 0.418 32.126 31.700 0.013 0.000 0.785 174 G N 2.749 111.554 108.800 0.008 0.000 2.143 174 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.248 174 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.248 174 G C 0.117 175.017 174.900 0.001 0.000 0.991 174 G CA -0.335 44.764 45.100 -0.001 0.000 0.689 174 G HN 0.621 nan 8.290 nan 0.000 0.522 175 L N 0.059 121.295 121.223 0.020 0.000 2.628 175 L HA 0.146 4.485 4.340 -0.000 0.000 0.274 175 L C 1.487 178.342 176.870 -0.024 0.000 1.209 175 L CA 1.567 56.437 54.840 0.050 0.000 0.930 175 L CB 0.755 42.843 42.059 0.048 0.000 1.183 175 L HN 0.444 nan 8.230 nan 0.000 0.492 176 K N 4.284 124.634 120.400 -0.085 0.000 2.190 176 K HA 0.048 4.367 4.320 -0.000 0.000 0.202 176 K C -0.597 175.699 176.600 -0.507 0.000 1.045 176 K CA 0.471 56.539 56.287 -0.365 0.000 0.976 176 K CB 0.323 32.499 32.500 -0.540 0.000 0.849 176 K HN 0.480 nan 8.250 nan 0.000 0.468 177 Y N 1.707 122.105 120.300 0.164 0.000 2.331 177 Y HA 0.340 4.890 4.550 -0.001 0.000 0.334 177 Y C -0.667 175.435 175.900 0.337 0.000 0.960 177 Y CA -1.209 56.999 58.100 0.180 0.000 1.130 177 Y CB 1.520 40.040 38.460 0.101 0.000 1.164 177 Y HN -0.217 nan 8.280 nan 0.000 0.458 178 K N 4.866 125.470 120.400 0.340 0.000 2.295 178 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 178 K C -2.468 174.310 176.600 0.297 0.000 1.011 178 K CA -1.696 54.727 56.287 0.227 0.000 0.953 178 K CB 0.198 32.756 32.500 0.098 0.000 0.956 178 K HN 0.332 nan 8.250 nan 0.000 0.477 179 P HA -0.096 nan 4.420 nan 0.000 0.262 179 P C -0.407 176.945 177.300 0.086 0.000 1.182 179 P CA 0.347 63.515 63.100 0.113 0.000 0.761 179 P CB 0.935 32.489 31.700 -0.243 0.000 0.795 180 A N 3.946 126.840 122.820 0.124 0.000 1.975 180 A HA 0.173 4.492 4.320 -0.000 0.000 0.215 180 A C 0.815 178.425 177.584 0.043 0.000 1.170 180 A CA 1.097 53.182 52.037 0.080 0.000 0.656 180 A CB 0.123 19.181 19.000 0.096 0.000 0.821 180 A HN 0.442 nan 8.150 nan 0.000 0.449 181 V N 0.032 119.967 119.914 0.036 0.000 2.888 181 V HA 0.295 4.414 4.120 -0.000 0.000 0.309 181 V C -1.033 175.048 176.094 -0.021 0.000 1.114 181 V CA -0.902 61.408 62.300 0.016 0.000 0.940 181 V CB 1.958 33.808 31.823 0.045 0.000 1.021 181 V HN 0.506 nan 8.190 nan 0.000 0.426 182 N N 2.864 121.553 118.700 -0.018 0.000 2.443 182 N HA 0.372 5.112 4.740 -0.000 0.000 0.269 182 N C -0.830 174.689 175.510 0.015 0.000 0.985 182 N CA -0.453 52.579 53.050 -0.029 0.000 0.921 182 N CB 1.527 40.012 38.487 -0.004 0.000 1.195 182 N HN 0.790 nan 8.380 nan 0.000 0.492 183 Q N 5.503 125.323 119.800 0.032 0.000 2.331 183 Q HA 0.401 4.741 4.340 -0.000 0.000 0.257 183 Q C -0.745 175.341 176.000 0.143 0.000 0.957 183 Q CA -0.513 55.352 55.803 0.103 0.000 0.923 183 Q CB 0.679 29.493 28.738 0.126 0.000 1.212 183 Q HN 0.662 nan 8.270 nan 0.000 0.443 184 I N -0.375 120.220 120.570 0.042 0.000 2.969 184 I HA 0.547 4.717 4.170 -0.000 0.000 0.307 184 I C -0.616 175.060 176.117 -0.736 0.000 1.149 184 I CA -1.260 59.931 61.300 -0.181 0.000 1.008 184 I CB 2.034 39.976 38.000 -0.097 0.000 1.232 184 I HN 0.506 nan 8.210 nan 0.000 0.435 185 E N 2.227 121.693 120.200 -1.224 0.000 2.376 185 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 185 E C -1.488 174.799 176.600 -0.521 0.000 1.009 185 E CA -0.092 55.628 56.400 -1.133 0.000 0.902 185 E CB 0.966 30.250 29.700 -0.694 0.000 0.972 185 E HN 0.723 nan 8.360 nan 0.000 0.439 186 C N 6.674 125.765 119.300 -0.348 0.000 3.046 186 C HA 0.505 4.965 4.460 -0.000 0.000 0.388 186 C C -1.465 173.454 174.990 -0.118 0.000 1.041 186 C CA -0.339 58.504 59.018 -0.292 0.000 1.241 186 C CB 0.484 28.110 27.740 -0.190 0.000 1.638 186 C HN 1.001 nan 8.230 nan 0.000 0.539 187 H N 2.136 121.270 119.070 0.106 0.000 2.887 187 H HA 0.341 4.896 4.556 -0.000 0.000 0.290 187 H C -2.831 172.666 175.328 0.282 0.000 1.429 187 H CA -1.027 55.137 56.048 0.193 0.000 1.137 187 H CB 0.409 30.253 29.762 0.138 0.000 1.824 187 H HN 0.115 nan 8.280 nan 0.000 0.520 188 P HA -0.116 nan 4.420 nan 0.000 0.221 188 P C 0.594 178.174 177.300 0.467 0.000 1.145 188 P CA 1.435 64.713 63.100 0.295 0.000 0.795 188 P CB -0.063 31.653 31.700 0.027 0.000 0.775 189 Y N -1.976 118.666 120.300 0.571 0.000 2.466 189 Y HA 0.351 4.901 4.550 -0.000 0.000 0.272 189 Y C 0.971 177.099 175.900 0.380 0.000 1.169 189 Y CA -0.589 57.804 58.100 0.489 0.000 1.285 189 Y CB -0.206 38.601 38.460 0.578 0.000 1.078 189 Y HN -0.126 nan 8.280 nan 0.000 0.523 190 L N 0.347 121.726 121.223 0.260 0.000 2.492 190 L HA 0.277 4.617 4.340 -0.000 0.000 0.259 190 L C 0.882 177.706 176.870 -0.077 0.000 1.229 190 L CA 0.053 54.891 54.840 -0.004 0.000 0.903 190 L CB 0.315 42.227 42.059 -0.246 0.000 1.114 190 L HN 0.051 nan 8.230 nan 0.000 0.494 191 T N -1.884 112.699 114.554 0.048 0.000 3.055 191 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 191 T C 0.683 175.364 174.700 -0.030 0.000 1.111 191 T CA 0.625 62.753 62.100 0.048 0.000 1.118 191 T CB -0.141 68.805 68.868 0.130 0.000 0.909 191 T HN 0.564 nan 8.240 nan 0.000 0.501 192 Q N 0.186 119.963 119.800 -0.038 0.000 2.494 192 Q HA -0.221 4.119 4.340 -0.000 0.000 0.272 192 Q C 0.662 176.630 176.000 -0.054 0.000 1.145 192 Q CA 1.004 56.779 55.803 -0.046 0.000 0.943 192 Q CB -2.008 26.687 28.738 -0.072 0.000 1.338 192 Q HN 0.775 nan 8.270 nan 0.000 0.492 193 E N 0.530 120.693 120.200 -0.062 0.000 2.118 193 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 193 E C 1.682 178.201 176.600 -0.134 0.000 0.992 193 E CA 1.366 57.715 56.400 -0.085 0.000 0.804 193 E CB 0.052 29.709 29.700 -0.073 0.000 0.741 193 E HN 0.381 nan 8.360 nan 0.000 0.458 194 K N 0.109 120.373 120.400 -0.227 0.000 2.116 194 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 194 K C 2.072 178.505 176.600 -0.279 0.000 1.052 194 K CA 0.456 56.460 56.287 -0.471 0.000 0.952 194 K CB -0.000 31.867 32.500 -1.054 0.000 0.729 194 K HN 0.022 nan 8.250 nan 0.000 0.446 195 L N 1.389 122.612 121.223 -0.001 0.000 2.131 195 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 195 L C 1.784 178.758 176.870 0.173 0.000 1.087 195 L CA 1.335 56.332 54.840 0.262 0.000 0.767 195 L CB -0.137 42.077 42.059 0.259 0.000 0.917 195 L HN 0.109 nan 8.230 nan 0.000 0.441 196 I N -0.859 119.741 120.570 0.050 0.000 2.179 196 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 196 I C 2.489 178.611 176.117 0.009 0.000 1.088 196 I CA 1.299 62.607 61.300 0.013 0.000 1.357 196 I CB -0.206 37.767 38.000 -0.045 0.000 1.051 196 I HN 0.342 nan 8.210 nan 0.000 0.409 197 Q N -0.265 119.526 119.800 -0.015 0.000 2.096 197 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 197 Q C 2.110 178.118 176.000 0.013 0.000 0.982 197 Q CA 2.146 57.933 55.803 -0.027 0.000 0.850 197 Q CB -0.356 28.344 28.738 -0.063 0.000 0.901 197 Q HN 0.529 nan 8.270 nan 0.000 0.422 198 Y N -0.323 119.978 120.300 0.001 0.000 2.097 198 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 198 Y C 2.148 178.083 175.900 0.059 0.000 1.152 198 Y CA 1.645 59.791 58.100 0.076 0.000 1.136 198 Y CB -0.541 38.057 38.460 0.230 0.000 0.975 198 Y HN 0.170 nan 8.280 nan 0.000 0.498 199 C N 0.581 119.905 119.300 0.040 0.000 2.453 199 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 199 C C 2.629 177.550 174.990 -0.115 0.000 1.262 199 C CA 1.369 60.358 59.018 -0.047 0.000 1.718 199 C CB -1.161 26.625 27.740 0.076 0.000 2.031 199 C HN 0.630 nan 8.230 nan 0.000 0.480 200 Q N 0.970 120.724 119.800 -0.076 0.000 2.170 200 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 200 Q C 2.356 178.296 176.000 -0.101 0.000 0.976 200 Q CA 1.952 57.709 55.803 -0.077 0.000 0.858 200 Q CB -0.288 28.414 28.738 -0.061 0.000 0.907 200 Q HN 0.860 nan 8.270 nan 0.000 0.433 201 S N 0.145 115.764 115.700 -0.134 0.000 2.453 201 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 201 S C 1.500 175.999 174.600 -0.169 0.000 1.005 201 S CA 0.585 58.703 58.200 -0.137 0.000 0.949 201 S CB 0.138 63.256 63.200 -0.138 0.000 0.774 201 S HN 0.097 nan 8.310 nan 0.000 0.510 202 K N 0.870 121.128 120.400 -0.235 0.000 2.387 202 K HA 0.288 4.608 4.320 -0.000 0.000 0.198 202 K C 1.281 177.811 176.600 -0.117 0.000 1.022 202 K CA 0.517 56.681 56.287 -0.205 0.000 1.128 202 K CB -0.256 32.061 32.500 -0.306 0.000 0.853 202 K HN 0.571 nan 8.250 nan 0.000 0.523 203 G N 1.924 110.669 108.800 -0.092 0.000 2.153 203 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 203 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 203 G C 0.104 174.978 174.900 -0.044 0.000 0.994 203 G CA 0.016 45.082 45.100 -0.056 0.000 0.698 203 G HN 0.319 nan 8.290 nan 0.000 0.521 204 I N 0.861 121.398 120.570 -0.055 0.000 2.331 204 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 204 I C 0.904 177.004 176.117 -0.029 0.000 0.998 204 I CA -0.994 60.285 61.300 -0.035 0.000 1.267 204 I CB 1.620 39.597 38.000 -0.038 0.000 1.386 204 I HN -0.123 nan 8.210 nan 0.000 0.476 205 V N 7.571 127.474 119.914 -0.019 0.000 2.614 205 V HA 0.117 4.237 4.120 -0.000 0.000 0.291 205 V C 0.275 176.361 176.094 -0.014 0.000 1.049 205 V CA -0.314 61.972 62.300 -0.023 0.000 1.038 205 V CB 1.540 33.347 31.823 -0.028 0.000 0.980 205 V HN 0.370 nan 8.190 nan 0.000 0.481 206 V N 4.387 124.290 119.914 -0.019 0.000 2.427 206 V HA 0.399 4.518 4.120 -0.000 0.000 0.286 206 V C 0.296 176.388 176.094 -0.004 0.000 1.034 206 V CA -0.315 61.979 62.300 -0.010 0.000 0.893 206 V CB 1.976 33.786 31.823 -0.022 0.000 0.982 206 V HN 0.972 nan 8.190 nan 0.000 0.452 207 T N 4.252 118.820 114.554 0.025 0.000 2.779 207 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 207 T C 0.069 174.800 174.700 0.051 0.000 0.987 207 T CA -0.257 61.877 62.100 0.057 0.000 0.966 207 T CB 1.464 70.403 68.868 0.118 0.000 0.933 207 T HN 0.868 nan 8.240 nan 0.000 0.442 208 A N 3.886 126.726 122.820 0.033 0.000 2.302 208 A HA 0.612 4.931 4.320 -0.000 0.000 0.295 208 A C -0.304 177.354 177.584 0.123 0.000 1.235 208 A CA -0.631 51.411 52.037 0.008 0.000 0.876 208 A CB -0.364 18.622 19.000 -0.023 0.000 1.133 208 A HN 0.821 nan 8.150 nan 0.000 0.533 209 Y N 0.848 121.198 120.300 0.083 0.000 2.480 209 Y HA 0.586 5.136 4.550 -0.000 0.000 0.323 209 Y C 0.651 176.656 175.900 0.176 0.000 1.267 209 Y CA -1.369 56.807 58.100 0.126 0.000 1.336 209 Y CB 0.265 38.802 38.460 0.129 0.000 1.361 209 Y HN 0.713 nan 8.280 nan 0.000 0.518 210 S N 1.158 117.196 115.700 0.563 0.000 3.559 210 S HA -0.132 4.338 4.470 -0.000 0.000 0.369 210 S C -1.684 173.116 174.600 0.333 0.000 0.987 210 S CA 0.670 59.137 58.200 0.446 0.000 1.187 210 S CB -1.319 62.223 63.200 0.569 0.000 0.914 210 S HN 0.850 nan 8.310 nan 0.000 0.480 211 P HA -0.031 nan 4.420 nan 0.000 0.223 211 P C 0.909 178.312 177.300 0.172 0.000 1.151 211 P CA 0.845 64.074 63.100 0.215 0.000 0.787 211 P CB 0.005 31.798 31.700 0.155 0.000 0.788 212 L N -1.791 119.507 121.223 0.126 0.000 2.667 212 L HA 0.379 4.719 4.340 -0.000 0.000 0.232 212 L C 1.462 178.346 176.870 0.024 0.000 1.138 212 L CA 0.471 55.349 54.840 0.063 0.000 0.921 212 L CB -0.723 41.371 42.059 0.058 0.000 1.180 212 L HN 0.059 nan 8.230 nan 0.000 0.487 213 G N -0.117 108.692 108.800 0.014 0.000 2.143 213 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 213 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 213 G C 0.511 175.486 174.900 0.126 0.000 0.981 213 G CA 0.339 45.437 45.100 -0.004 0.000 0.665 213 G HN 0.330 nan 8.290 nan 0.000 0.528 214 S N -0.178 115.592 115.700 0.118 0.000 3.484 214 S HA -0.147 4.323 4.470 -0.000 0.000 0.384 214 S C 0.127 174.732 174.600 0.008 0.000 0.932 214 S CA 1.139 59.387 58.200 0.080 0.000 1.293 214 S CB -0.330 62.978 63.200 0.181 0.000 0.919 214 S HN 0.722 nan 8.310 nan 0.000 0.540 215 P HA -0.096 nan 4.420 nan 0.000 0.221 215 P C 0.753 177.996 177.300 -0.094 0.000 1.145 215 P CA 1.522 64.611 63.100 -0.018 0.000 0.795 215 P CB -0.138 31.555 31.700 -0.011 0.000 0.775 216 D N -0.302 119.996 120.400 -0.170 0.000 2.340 216 D HA -0.037 4.603 4.640 -0.000 0.000 0.217 216 D C 0.681 176.735 176.300 -0.410 0.000 1.081 216 D CA -0.320 53.528 54.000 -0.253 0.000 0.842 216 D CB -0.716 39.924 40.800 -0.266 0.000 0.934 216 D HN 0.268 nan 8.370 nan 0.000 0.511 217 R N 1.044 121.271 120.500 -0.455 0.000 2.585 217 R HA 0.114 4.454 4.340 -0.000 0.000 0.275 217 R C -1.571 174.296 176.300 -0.720 0.000 1.018 217 R CA -0.795 54.853 56.100 -0.753 0.000 1.072 217 R CB -0.296 29.545 30.300 -0.765 0.000 0.953 217 R HN -0.120 nan 8.270 nan 0.000 0.419 218 P HA -0.159 nan 4.420 nan 0.000 0.218 218 P C 0.335 177.562 177.300 -0.122 0.000 1.148 218 P CA 1.348 64.265 63.100 -0.306 0.000 0.822 218 P CB -0.138 31.495 31.700 -0.111 0.000 0.784 219 W N -0.519 120.836 121.300 0.091 0.000 3.405 219 W HA 0.606 5.266 4.660 -0.000 0.000 0.300 219 W C 0.233 176.814 176.519 0.102 0.000 1.286 219 W CA -0.600 56.799 57.345 0.091 0.000 1.762 219 W CB -1.389 28.133 29.460 0.105 0.000 1.087 219 W HN -0.126 nan 8.180 nan 0.000 0.703 220 A N 2.414 125.229 122.820 -0.008 0.000 2.526 220 A HA 0.077 4.396 4.320 -0.000 0.000 0.287 220 A C 1.465 179.124 177.584 0.125 0.000 1.232 220 A CA 0.420 52.505 52.037 0.080 0.000 0.900 220 A CB -0.202 18.793 19.000 -0.008 0.000 1.077 220 A HN 0.538 nan 8.150 nan 0.000 0.535 221 K N 3.533 124.051 120.400 0.197 0.000 2.167 221 K HA 0.103 4.423 4.320 -0.000 0.000 0.214 221 K C -0.831 175.857 176.600 0.145 0.000 1.024 221 K CA 0.457 56.837 56.287 0.155 0.000 0.951 221 K CB -0.331 32.273 32.500 0.173 0.000 0.907 221 K HN 0.474 nan 8.250 nan 0.000 0.459 222 P HA -0.205 nan 4.420 nan 0.000 0.218 222 P C -0.667 176.678 177.300 0.075 0.000 1.147 222 P CA 1.128 64.322 63.100 0.156 0.000 0.827 222 P CB -0.091 31.734 31.700 0.208 0.000 0.778 223 E N 0.462 120.695 120.200 0.055 0.000 2.369 223 E HA -0.206 4.144 4.350 -0.000 0.000 0.165 223 E C -0.166 176.426 176.600 -0.013 0.000 1.622 223 E CA 1.507 57.918 56.400 0.018 0.000 0.660 223 E CB -1.417 28.295 29.700 0.020 0.000 1.085 223 E HN 0.477 nan 8.360 nan 0.000 0.346 224 D N -0.789 119.590 120.400 -0.035 0.000 3.180 224 D HA 0.129 4.769 4.640 -0.000 0.000 0.337 224 D C -2.833 173.376 176.300 -0.152 0.000 1.444 224 D CA -0.048 53.886 54.000 -0.109 0.000 0.767 224 D CB -0.071 40.648 40.800 -0.136 0.000 1.344 224 D HN 0.093 nan 8.370 nan 0.000 0.469 225 P HA 0.387 nan 4.420 nan 0.000 0.279 225 P C -1.179 176.002 177.300 -0.198 0.000 1.239 225 P CA -0.292 62.581 63.100 -0.379 0.000 0.789 225 P CB 1.236 32.490 31.700 -0.743 0.000 0.933 226 S N 1.956 117.628 115.700 -0.047 0.000 2.519 226 S HA 0.346 4.815 4.470 -0.000 0.000 0.309 226 S C 0.972 175.579 174.600 0.011 0.000 1.100 226 S CA -0.721 57.480 58.200 0.002 0.000 1.059 226 S CB 0.223 63.419 63.200 -0.007 0.000 1.008 226 S HN 0.324 nan 8.310 nan 0.000 0.478 227 L N 4.127 125.314 121.223 -0.059 0.000 2.109 227 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 227 L C 1.711 178.523 176.870 -0.096 0.000 1.086 227 L CA 0.655 55.380 54.840 -0.191 0.000 0.760 227 L CB -0.244 41.645 42.059 -0.283 0.000 0.910 227 L HN 0.570 nan 8.230 nan 0.000 0.437 228 L N -0.426 120.768 121.223 -0.049 0.000 2.265 228 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 228 L C 2.186 179.041 176.870 -0.026 0.000 1.117 228 L CA 1.610 56.433 54.840 -0.029 0.000 0.782 228 L CB -0.779 41.271 42.059 -0.014 0.000 0.914 228 L HN 0.263 nan 8.230 nan 0.000 0.441 229 E N -1.280 118.904 120.200 -0.027 0.000 2.481 229 E HA 0.030 4.380 4.350 -0.000 0.000 0.198 229 E C 0.184 176.766 176.600 -0.031 0.000 1.027 229 E CA -0.120 56.265 56.400 -0.025 0.000 0.900 229 E CB 0.034 29.721 29.700 -0.022 0.000 0.993 229 E HN 0.312 nan 8.360 nan 0.000 0.482 230 D N 2.686 123.065 120.400 -0.036 0.000 2.412 230 D HA -0.032 4.608 4.640 -0.000 0.000 0.257 230 D C -1.368 174.897 176.300 -0.058 0.000 1.217 230 D CA -1.475 52.496 54.000 -0.048 0.000 0.897 230 D CB 1.387 42.154 40.800 -0.055 0.000 1.132 230 D HN -0.066 nan 8.370 nan 0.000 0.493 231 P HA -0.145 nan 4.420 nan 0.000 0.219 231 P C 1.013 178.291 177.300 -0.036 0.000 1.146 231 P CA 0.960 64.035 63.100 -0.042 0.000 0.808 231 P CB 0.398 32.074 31.700 -0.041 0.000 0.779 232 R N -0.549 119.909 120.500 -0.069 0.000 2.115 232 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 232 R C 2.558 178.881 176.300 0.038 0.000 1.100 232 R CA 0.961 57.044 56.100 -0.029 0.000 0.980 232 R CB -0.792 29.425 30.300 -0.138 0.000 0.875 232 R HN 0.247 nan 8.270 nan 0.000 0.445 233 I N 0.475 121.046 120.570 0.003 0.000 2.480 233 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 233 I C 1.733 177.865 176.117 0.025 0.000 1.124 233 I CA 0.970 62.294 61.300 0.040 0.000 1.444 233 I CB -0.131 37.868 38.000 -0.002 0.000 1.098 233 I HN 0.060 nan 8.210 nan 0.000 0.428 234 K N 1.302 121.704 120.400 0.003 0.000 2.074 234 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 234 K C 2.262 178.872 176.600 0.016 0.000 1.048 234 K CA 1.689 57.978 56.287 0.004 0.000 0.926 234 K CB -0.310 32.186 32.500 -0.007 0.000 0.713 234 K HN 0.323 nan 8.250 nan 0.000 0.444 235 A N 1.283 124.117 122.820 0.022 0.000 1.902 235 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 235 A C 2.118 179.730 177.584 0.047 0.000 1.181 235 A CA 1.270 53.323 52.037 0.027 0.000 0.623 235 A CB -0.535 18.482 19.000 0.029 0.000 0.818 235 A HN 0.183 nan 8.150 nan 0.000 0.443 236 I N -0.327 120.289 120.570 0.078 0.000 2.226 236 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 236 I C 2.975 179.202 176.117 0.185 0.000 1.100 236 I CA 1.017 62.398 61.300 0.134 0.000 1.374 236 I CB -0.344 37.733 38.000 0.129 0.000 1.057 236 I HN 0.364 nan 8.210 nan 0.000 0.413 237 A N 0.794 123.679 122.820 0.107 0.000 1.902 237 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 237 A C 2.551 180.161 177.584 0.043 0.000 1.181 237 A CA 1.854 53.934 52.037 0.071 0.000 0.623 237 A CB -0.831 18.181 19.000 0.020 0.000 0.818 237 A HN 0.431 nan 8.150 nan 0.000 0.443 238 A N -0.346 122.488 122.820 0.022 0.000 1.902 238 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 238 A C 2.156 179.727 177.584 -0.022 0.000 1.181 238 A CA 1.943 53.977 52.037 -0.005 0.000 0.623 238 A CB -0.460 18.536 19.000 -0.007 0.000 0.818 238 A HN 0.495 nan 8.150 nan 0.000 0.443 239 K N -1.124 119.260 120.400 -0.027 0.000 2.147 239 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 239 K C 1.302 177.774 176.600 -0.213 0.000 1.049 239 K CA 1.445 57.662 56.287 -0.117 0.000 0.936 239 K CB -0.247 32.172 32.500 -0.135 0.000 0.722 239 K HN 0.680 nan 8.250 nan 0.000 0.446 240 H N 0.016 119.066 119.070 -0.033 0.000 2.539 240 H HA 0.100 4.656 4.556 -0.000 0.000 0.269 240 H C -0.161 175.083 175.328 -0.141 0.000 0.980 240 H CA 0.251 56.259 56.048 -0.067 0.000 1.152 240 H CB 0.153 29.868 29.762 -0.077 0.000 1.407 240 H HN 0.318 nan 8.280 nan 0.000 0.564 241 N N 1.274 119.951 118.700 -0.038 0.000 2.740 241 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 241 N C -0.563 174.872 175.510 -0.125 0.000 1.062 241 N CA 0.452 53.462 53.050 -0.066 0.000 0.704 241 N CB -0.124 38.330 38.487 -0.056 0.000 0.968 241 N HN 0.179 nan 8.380 nan 0.000 0.547 242 K N -0.164 120.141 120.400 -0.159 0.000 2.352 242 K HA 0.503 4.823 4.320 -0.000 0.000 0.240 242 K C 0.631 177.157 176.600 -0.123 0.000 1.017 242 K CA -0.453 55.687 56.287 -0.246 0.000 0.851 242 K CB 1.167 33.335 32.500 -0.554 0.000 1.261 242 K HN 0.176 nan 8.250 nan 0.000 0.451 243 T N -2.274 112.223 114.554 -0.095 0.000 2.874 243 T HA 0.134 4.484 4.350 -0.000 0.000 0.281 243 T C 1.239 175.927 174.700 -0.020 0.000 0.994 243 T CA -0.242 61.834 62.100 -0.041 0.000 1.015 243 T CB 0.691 69.547 68.868 -0.020 0.000 1.028 243 T HN 0.429 nan 8.240 nan 0.000 0.523 244 T N 1.279 115.830 114.554 -0.005 0.000 2.788 244 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 244 T C 2.352 177.064 174.700 0.020 0.000 1.044 244 T CA 1.404 63.508 62.100 0.006 0.000 1.139 244 T CB -0.801 68.065 68.868 -0.003 0.000 0.867 244 T HN 0.801 nan 8.240 nan 0.000 0.454 245 A N 1.288 124.121 122.820 0.021 0.000 1.902 245 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 245 A C 2.281 179.899 177.584 0.058 0.000 1.181 245 A CA 1.482 53.542 52.037 0.038 0.000 0.623 245 A CB -0.625 18.397 19.000 0.038 0.000 0.818 245 A HN 0.523 nan 8.150 nan 0.000 0.443 246 Q N -0.622 119.209 119.800 0.052 0.000 2.124 246 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 246 Q C 2.113 178.235 176.000 0.205 0.000 0.977 246 Q CA 1.576 57.436 55.803 0.094 0.000 0.850 246 Q CB -0.303 28.442 28.738 0.013 0.000 0.901 246 Q HN 0.487 nan 8.270 nan 0.000 0.429 247 V N 0.897 120.910 119.914 0.165 0.000 2.358 247 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 247 V C 2.075 178.251 176.094 0.137 0.000 1.047 247 V CA 1.483 63.898 62.300 0.193 0.000 1.035 247 V CB -0.369 31.517 31.823 0.104 0.000 0.658 247 V HN 0.369 nan 8.190 nan 0.000 0.452 248 L N -0.921 120.364 121.223 0.104 0.000 2.201 248 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 248 L C 2.186 179.143 176.870 0.146 0.000 1.105 248 L CA 1.358 56.276 54.840 0.130 0.000 0.775 248 L CB -0.338 41.771 42.059 0.084 0.000 0.913 248 L HN 0.301 nan 8.230 nan 0.000 0.440 249 I N -0.872 119.752 120.570 0.090 0.000 2.480 249 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 249 I C 2.660 178.757 176.117 -0.033 0.000 1.124 249 I CA 0.437 61.756 61.300 0.032 0.000 1.444 249 I CB -0.067 37.938 38.000 0.009 0.000 1.098 249 I HN 0.126 nan 8.210 nan 0.000 0.428 250 R N 1.067 121.543 120.500 -0.040 0.000 2.115 250 R HA -0.189 4.151 4.340 -0.000 0.000 0.230 250 R C 2.142 178.384 176.300 -0.097 0.000 1.111 250 R CA 1.410 57.395 56.100 -0.192 0.000 0.976 250 R CB -0.749 29.305 30.300 -0.411 0.000 0.870 250 R HN 0.245 nan 8.270 nan 0.000 0.445 251 F N 2.529 122.402 119.950 -0.129 0.000 2.046 251 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 251 F C -1.012 174.735 175.800 -0.087 0.000 1.123 251 F CA 1.204 59.146 58.000 -0.097 0.000 1.199 251 F CB -1.158 37.816 39.000 -0.044 0.000 0.972 251 F HN 0.083 nan 8.300 nan 0.000 0.474 252 P HA -0.209 nan 4.420 nan 0.000 0.218 252 P C 2.025 179.184 177.300 -0.236 0.000 1.149 252 P CA 1.998 64.887 63.100 -0.352 0.000 0.817 252 P CB -0.368 31.214 31.700 -0.197 0.000 0.785 253 M N -0.522 118.968 119.600 -0.184 0.000 2.108 253 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 253 M C 2.313 178.515 176.300 -0.164 0.000 1.066 253 M CA 1.874 57.073 55.300 -0.169 0.000 1.107 253 M CB -0.862 31.609 32.600 -0.214 0.000 1.356 253 M HN -0.021 nan 8.290 nan 0.000 0.406 254 Q N -0.279 119.415 119.800 -0.178 0.000 2.488 254 Q HA -0.041 4.298 4.340 -0.000 0.000 0.211 254 Q C 1.168 177.082 176.000 -0.144 0.000 0.967 254 Q CA 0.561 56.276 55.803 -0.146 0.000 0.926 254 Q CB 0.112 28.775 28.738 -0.125 0.000 0.992 254 Q HN 0.489 nan 8.270 nan 0.000 0.506 255 R N 0.246 120.630 120.500 -0.194 0.000 2.388 255 R HA 0.091 4.430 4.340 -0.000 0.000 0.247 255 R C -0.233 175.982 176.300 -0.141 0.000 0.931 255 R CA -0.112 55.876 56.100 -0.186 0.000 1.082 255 R CB 0.273 30.404 30.300 -0.282 0.000 1.135 255 R HN 0.137 nan 8.270 nan 0.000 0.525 256 N N 0.153 118.781 118.700 -0.120 0.000 2.776 256 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 256 N C -1.433 174.023 175.510 -0.089 0.000 1.111 256 N CA 0.724 53.719 53.050 -0.092 0.000 0.711 256 N CB -0.848 37.593 38.487 -0.076 0.000 1.065 256 N HN 0.041 nan 8.380 nan 0.000 0.556 257 L N -0.213 120.947 121.223 -0.106 0.000 2.334 257 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 257 L C 0.580 177.414 176.870 -0.060 0.000 1.036 257 L CA -0.953 53.835 54.840 -0.087 0.000 0.807 257 L CB 1.678 43.666 42.059 -0.118 0.000 1.231 257 L HN -0.093 nan 8.230 nan 0.000 0.438 258 V N 2.597 122.497 119.914 -0.023 0.000 2.732 258 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 258 V C -0.152 175.961 176.094 0.031 0.000 1.060 258 V CA -0.450 61.862 62.300 0.019 0.000 1.038 258 V CB 1.798 33.654 31.823 0.056 0.000 1.003 258 V HN 0.514 nan 8.190 nan 0.000 0.481 259 V N 6.302 126.238 119.914 0.036 0.000 2.760 259 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 259 V C -0.485 175.639 176.094 0.049 0.000 1.077 259 V CA -0.576 61.748 62.300 0.040 0.000 0.910 259 V CB 2.011 33.837 31.823 0.005 0.000 1.008 259 V HN 0.780 nan 8.190 nan 0.000 0.424 260 I N 4.640 125.257 120.570 0.079 0.000 2.905 260 I HA 0.538 4.707 4.170 -0.000 0.000 0.297 260 I C -2.503 173.682 176.117 0.113 0.000 1.358 260 I CA -1.814 59.524 61.300 0.063 0.000 0.975 260 I CB 1.248 39.275 38.000 0.044 0.000 1.857 260 I HN 0.385 nan 8.210 nan 0.000 0.612 261 P HA -0.027 nan 4.420 nan 0.000 0.265 261 P C -0.601 176.759 177.300 0.100 0.000 1.193 261 P CA 0.160 63.334 63.100 0.123 0.000 0.765 261 P CB 1.202 32.979 31.700 0.129 0.000 0.823 262 K N 2.183 122.625 120.400 0.071 0.000 2.130 262 K HA 0.470 4.790 4.320 -0.000 0.000 0.268 262 K C -0.903 175.694 176.600 -0.004 0.000 0.983 262 K CA -0.418 55.882 56.287 0.022 0.000 0.893 262 K CB 0.979 33.479 32.500 0.000 0.000 1.066 262 K HN 0.500 nan 8.250 nan 0.000 0.450 263 S N 2.122 117.803 115.700 -0.032 0.000 2.535 263 S HA 0.311 4.781 4.470 -0.000 0.000 0.272 263 S C -0.302 174.260 174.600 -0.063 0.000 1.149 263 S CA -0.513 57.663 58.200 -0.040 0.000 0.888 263 S CB 1.104 64.297 63.200 -0.011 0.000 1.110 263 S HN 0.421 nan 8.310 nan 0.000 0.463 264 V N 0.915 120.793 119.914 -0.060 0.000 3.427 264 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 264 V C 0.280 176.346 176.094 -0.046 0.000 1.412 264 V CA -0.009 62.256 62.300 -0.058 0.000 1.086 264 V CB 0.066 31.853 31.823 -0.059 0.000 0.964 264 V HN 0.690 nan 8.190 nan 0.000 0.439 265 T N 3.340 117.873 114.554 -0.036 0.000 2.743 265 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 265 T C -1.781 172.910 174.700 -0.015 0.000 0.972 265 T CA -0.762 61.324 62.100 -0.023 0.000 0.967 265 T CB 1.770 70.628 68.868 -0.017 0.000 0.926 265 T HN 0.167 nan 8.240 nan 0.000 0.459 266 P HA -0.117 nan 4.420 nan 0.000 0.216 266 P C 1.326 178.636 177.300 0.016 0.000 1.153 266 P CA 1.082 64.178 63.100 -0.006 0.000 0.858 266 P CB 0.303 31.998 31.700 -0.008 0.000 0.789 267 E N -0.708 119.503 120.200 0.017 0.000 2.150 267 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 267 E C 2.132 178.760 176.600 0.047 0.000 0.985 267 E CA 0.821 57.239 56.400 0.030 0.000 0.814 267 E CB -0.240 29.471 29.700 0.020 0.000 0.752 267 E HN 0.282 nan 8.360 nan 0.000 0.466 268 R N 0.292 120.816 120.500 0.039 0.000 2.093 268 R HA 0.033 4.372 4.340 -0.000 0.000 0.224 268 R C 2.389 178.745 176.300 0.094 0.000 1.101 268 R CA 0.590 56.723 56.100 0.055 0.000 0.979 268 R CB -0.121 30.199 30.300 0.033 0.000 0.877 268 R HN 0.149 nan 8.270 nan 0.000 0.441 269 I N 0.818 121.434 120.570 0.076 0.000 2.208 269 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 269 I C 2.558 178.836 176.117 0.269 0.000 1.097 269 I CA 1.398 62.766 61.300 0.113 0.000 1.363 269 I CB -0.348 37.633 38.000 -0.031 0.000 1.051 269 I HN 0.195 nan 8.210 nan 0.000 0.413 270 A N 0.182 123.111 122.820 0.182 0.000 1.898 270 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 270 A C 2.317 180.038 177.584 0.229 0.000 1.181 270 A CA 1.714 53.873 52.037 0.204 0.000 0.620 270 A CB -0.640 18.429 19.000 0.114 0.000 0.819 270 A HN 0.488 nan 8.150 nan 0.000 0.442 271 E N 0.170 120.467 120.200 0.162 0.000 2.070 271 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 271 E C 1.504 178.198 176.600 0.155 0.000 1.004 271 E CA 1.625 58.104 56.400 0.132 0.000 0.805 271 E CB -0.206 29.544 29.700 0.084 0.000 0.744 271 E HN 0.537 nan 8.360 nan 0.000 0.451 272 N N -0.201 118.615 118.700 0.194 0.000 2.364 272 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 272 N C 1.301 176.922 175.510 0.185 0.000 1.022 272 N CA 0.702 53.867 53.050 0.192 0.000 0.883 272 N CB -0.358 38.282 38.487 0.256 0.000 0.965 272 N HN 0.246 nan 8.380 nan 0.000 0.438 273 F N 1.389 121.398 119.950 0.098 0.000 2.456 273 F HA 0.108 4.634 4.527 -0.000 0.000 0.298 273 F C 0.640 176.497 175.800 0.095 0.000 1.104 273 F CA 0.557 58.570 58.000 0.021 0.000 1.435 273 F CB 0.237 39.259 39.000 0.037 0.000 1.078 273 F HN -0.203 nan 8.300 nan 0.000 0.546 274 K N 1.038 121.522 120.400 0.140 0.000 2.502 274 K HA 0.184 4.504 4.320 -0.000 0.000 0.244 274 K C 0.271 176.897 176.600 0.044 0.000 1.249 274 K CA -0.037 56.312 56.287 0.103 0.000 1.193 274 K CB 0.641 33.224 32.500 0.139 0.000 1.674 274 K HN 0.108 nan 8.250 nan 0.000 0.302 275 V N 0.621 120.442 119.914 -0.156 0.000 3.398 275 V HA 0.073 4.193 4.120 -0.000 0.000 0.298 275 V C 0.208 175.997 176.094 -0.510 0.000 1.496 275 V CA 0.057 62.226 62.300 -0.219 0.000 1.044 275 V CB 0.044 31.637 31.823 -0.384 0.000 0.880 275 V HN 0.455 nan 8.190 nan 0.000 0.443 276 F N 0.798 120.673 119.950 -0.124 0.000 2.749 276 F HA 0.172 4.698 4.527 -0.000 0.000 0.300 276 F C 1.751 177.520 175.800 -0.052 0.000 1.103 276 F CA 0.507 58.419 58.000 -0.147 0.000 1.342 276 F CB 0.159 39.037 39.000 -0.204 0.000 1.098 276 F HN 0.355 nan 8.300 nan 0.000 0.586 277 D N -0.103 120.402 120.400 0.176 0.000 2.349 277 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 277 D C 0.154 176.605 176.300 0.251 0.000 1.063 277 D CA 0.144 54.258 54.000 0.189 0.000 0.847 277 D CB -0.586 40.320 40.800 0.176 0.000 0.933 277 D HN 0.242 nan 8.370 nan 0.000 0.513 278 F N -1.150 118.785 119.950 -0.025 0.000 2.715 278 F HA 0.744 5.271 4.527 -0.000 0.000 0.318 278 F C -1.323 174.444 175.800 -0.055 0.000 1.141 278 F CA -1.281 56.707 58.000 -0.020 0.000 0.950 278 F CB 1.247 40.233 39.000 -0.022 0.000 1.374 278 F HN -0.310 nan 8.300 nan 0.000 0.477 279 E N 1.675 121.811 120.200 -0.107 0.000 2.292 279 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 279 E C -1.709 174.791 176.600 -0.167 0.000 0.881 279 E CA -0.952 55.304 56.400 -0.239 0.000 0.754 279 E CB 3.021 32.678 29.700 -0.072 0.000 1.201 279 E HN 0.455 nan 8.360 nan 0.000 0.425 280 L N 2.276 123.341 121.223 -0.263 0.000 2.349 280 L HA 0.132 4.472 4.340 -0.000 0.000 0.275 280 L C 0.947 177.821 176.870 0.006 0.000 1.115 280 L CA 0.142 54.902 54.840 -0.134 0.000 0.820 280 L CB 0.804 42.789 42.059 -0.125 0.000 1.135 280 L HN 0.594 nan 8.230 nan 0.000 0.445 281 S N 1.653 117.413 115.700 0.099 0.000 2.617 281 S HA 0.168 4.638 4.470 -0.000 0.000 0.259 281 S C 1.284 175.907 174.600 0.037 0.000 1.301 281 S CA -0.056 58.187 58.200 0.072 0.000 0.984 281 S CB 0.517 63.772 63.200 0.091 0.000 0.954 281 S HN 0.574 nan 8.310 nan 0.000 0.572 282 S N 0.337 116.051 115.700 0.023 0.000 2.382 282 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 282 S C 1.940 176.547 174.600 0.010 0.000 1.027 282 S CA 1.371 59.579 58.200 0.012 0.000 0.991 282 S CB -0.656 62.547 63.200 0.005 0.000 0.823 282 S HN 0.817 nan 8.310 nan 0.000 0.469 283 Q N 1.155 120.964 119.800 0.014 0.000 2.050 283 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 283 Q C 1.282 177.279 176.000 -0.004 0.000 0.980 283 Q CA 1.690 57.496 55.803 0.005 0.000 0.840 283 Q CB -0.150 28.596 28.738 0.013 0.000 0.898 283 Q HN 0.392 nan 8.270 nan 0.000 0.424 284 D N -0.084 120.329 120.400 0.021 0.000 2.123 284 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 284 D C 1.939 178.212 176.300 -0.045 0.000 0.992 284 D CA 1.175 55.181 54.000 0.011 0.000 0.833 284 D CB -0.108 40.739 40.800 0.078 0.000 0.954 284 D HN 0.331 nan 8.370 nan 0.000 0.455 285 M N 0.469 120.071 119.600 0.004 0.000 2.086 285 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 285 M C 2.246 178.555 176.300 0.016 0.000 1.067 285 M CA 1.195 56.532 55.300 0.061 0.000 1.116 285 M CB -1.348 31.304 32.600 0.087 0.000 1.348 285 M HN -0.044 nan 8.290 nan 0.000 0.407 286 T N 0.420 114.961 114.554 -0.021 0.000 2.788 286 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 286 T C 1.832 176.450 174.700 -0.137 0.000 1.044 286 T CA 1.863 63.935 62.100 -0.047 0.000 1.139 286 T CB -0.303 68.545 68.868 -0.033 0.000 0.867 286 T HN 0.408 nan 8.240 nan 0.000 0.454 287 T N 2.427 116.866 114.554 -0.192 0.000 2.737 287 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 287 T C 1.842 176.092 174.700 -0.751 0.000 1.038 287 T CA 0.652 62.536 62.100 -0.361 0.000 1.144 287 T CB -0.348 68.381 68.868 -0.232 0.000 0.866 287 T HN 0.070 nan 8.240 nan 0.000 0.434 288 L N 0.796 121.654 121.223 -0.607 0.000 2.083 288 L HA 0.012 4.351 4.340 -0.000 0.000 0.209 288 L C 2.194 178.774 176.870 -0.483 0.000 1.083 288 L CA 1.248 55.636 54.840 -0.753 0.000 0.752 288 L CB -1.320 40.129 42.059 -1.017 0.000 0.899 288 L HN 0.227 nan 8.230 nan 0.000 0.433 289 L N -0.578 120.532 121.223 -0.189 0.000 2.141 289 L HA -0.105 4.234 4.340 -0.000 0.000 0.209 289 L C 2.667 179.521 176.870 -0.026 0.000 1.094 289 L CA 1.746 56.609 54.840 0.039 0.000 0.763 289 L CB -1.307 40.801 42.059 0.081 0.000 0.908 289 L HN 0.470 nan 8.230 nan 0.000 0.437 290 S N -1.915 113.683 115.700 -0.170 0.000 2.555 290 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 290 S C 1.559 176.213 174.600 0.089 0.000 0.978 290 S CA 0.359 58.513 58.200 -0.077 0.000 0.934 290 S CB -0.525 62.603 63.200 -0.121 0.000 0.766 290 S HN 0.397 nan 8.310 nan 0.000 0.533 291 Y N 1.998 122.350 120.300 0.088 0.000 2.490 291 Y HA 0.394 4.944 4.550 -0.000 0.000 0.281 291 Y C 0.932 176.966 175.900 0.223 0.000 1.174 291 Y CA -1.757 56.432 58.100 0.150 0.000 1.295 291 Y CB -1.500 37.075 38.460 0.192 0.000 1.062 291 Y HN 0.332 nan 8.280 nan 0.000 0.522 292 N N 2.357 121.247 118.700 0.318 0.000 2.356 292 N HA -0.068 4.671 4.740 -0.000 0.000 0.252 292 N C 0.758 176.395 175.510 0.210 0.000 1.241 292 N CA 0.345 53.562 53.050 0.277 0.000 0.861 292 N CB 0.412 39.006 38.487 0.179 0.000 1.075 292 N HN 0.432 nan 8.380 nan 0.000 0.461 293 R N 0.864 121.495 120.500 0.219 0.000 2.544 293 R HA 0.287 4.627 4.340 -0.000 0.000 0.426 293 R C -0.336 176.073 176.300 0.181 0.000 0.943 293 R CA -0.558 55.622 56.100 0.133 0.000 1.162 293 R CB -0.799 29.501 30.300 0.000 0.000 1.588 293 R HN 0.432 nan 8.270 nan 0.000 0.563 294 N N 0.857 119.677 118.700 0.201 0.000 2.727 294 N HA -0.221 4.518 4.740 -0.000 0.000 0.249 294 N C -1.545 174.112 175.510 0.246 0.000 1.048 294 N CA 1.350 54.503 53.050 0.173 0.000 0.714 294 N CB -0.816 37.743 38.487 0.119 0.000 0.959 294 N HN 0.620 nan 8.380 nan 0.000 0.544 295 W N 1.320 122.707 121.300 0.146 0.000 2.349 295 W HA 0.484 5.144 4.660 -0.000 0.000 0.309 295 W C 0.122 176.791 176.519 0.249 0.000 1.083 295 W CA -1.006 56.446 57.345 0.178 0.000 1.224 295 W CB 0.675 30.245 29.460 0.184 0.000 1.256 295 W HN 0.016 nan 8.180 nan 0.000 0.461 296 R N 5.447 125.758 120.500 -0.315 0.000 2.387 296 R HA 0.359 4.699 4.340 -0.000 0.000 0.314 296 R C 0.048 176.022 176.300 -0.543 0.000 0.958 296 R CA -0.408 55.485 56.100 -0.345 0.000 0.846 296 R CB 1.744 31.891 30.300 -0.256 0.000 1.147 296 R HN 0.605 nan 8.270 nan 0.000 0.447 297 V N 2.852 122.550 119.914 -0.360 0.000 2.379 297 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 297 V C 0.389 176.700 176.094 0.362 0.000 1.044 297 V CA 1.178 63.456 62.300 -0.036 0.000 1.036 297 V CB 0.243 32.152 31.823 0.142 0.000 0.664 297 V HN 0.753 nan 8.190 nan 0.000 0.453 298 C N 0.941 120.446 119.300 0.341 0.000 2.242 298 C HA 0.702 5.162 4.460 -0.000 0.000 0.317 298 C C 1.216 176.431 174.990 0.374 0.000 1.087 298 C CA -0.405 58.885 59.018 0.453 0.000 1.535 298 C CB -0.212 27.941 27.740 0.687 0.000 1.893 298 C HN 0.503 nan 8.230 nan 0.000 0.426 299 A N 2.524 125.454 122.820 0.183 0.000 2.390 299 A HA 0.345 4.665 4.320 -0.000 0.000 0.232 299 A C 1.116 178.924 177.584 0.374 0.000 1.233 299 A CA 0.003 52.236 52.037 0.327 0.000 0.907 299 A CB -0.106 18.981 19.000 0.144 0.000 0.967 299 A HN 0.902 nan 8.150 nan 0.000 0.512 300 L N -0.010 121.249 121.223 0.059 0.000 3.762 300 L HA -0.195 4.145 4.340 -0.000 0.000 0.460 300 L C 0.587 177.449 176.870 -0.013 0.000 1.255 300 L CA -0.278 54.470 54.840 -0.153 0.000 0.783 300 L CB -0.959 40.764 42.059 -0.560 0.000 1.600 300 L HN 0.326 nan 8.230 nan 0.000 0.862 301 L N 0.111 121.279 121.223 -0.092 0.000 2.265 301 L HA -0.139 4.200 4.340 -0.000 0.000 0.215 301 L C 2.569 179.348 176.870 -0.152 0.000 1.117 301 L CA 2.349 57.123 54.840 -0.110 0.000 0.782 301 L CB -0.880 41.094 42.059 -0.142 0.000 0.914 301 L HN 0.770 nan 8.230 nan 0.000 0.441 302 S N -3.114 112.494 115.700 -0.153 0.000 2.515 302 S HA -0.095 4.374 4.470 -0.000 0.000 0.231 302 S C 1.461 175.986 174.600 -0.124 0.000 0.987 302 S CA 0.475 58.591 58.200 -0.140 0.000 0.936 302 S CB -0.679 62.428 63.200 -0.155 0.000 0.766 302 S HN 0.432 nan 8.310 nan 0.000 0.528 303 C N 2.715 121.941 119.300 -0.124 0.000 2.863 303 C HA 0.363 4.823 4.460 -0.000 0.000 0.284 303 C C 2.341 177.156 174.990 -0.293 0.000 1.426 303 C CA -0.108 58.854 59.018 -0.093 0.000 1.782 303 C CB -1.415 26.344 27.740 0.031 0.000 2.554 303 C HN 0.801 nan 8.230 nan 0.000 0.566 304 T N -1.183 113.052 114.554 -0.531 0.000 2.977 304 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 304 T C 1.568 176.064 174.700 -0.339 0.000 1.105 304 T CA 1.821 63.374 62.100 -0.910 0.000 1.116 304 T CB -0.290 68.245 68.868 -0.555 0.000 0.878 304 T HN 0.599 nan 8.240 nan 0.000 0.509 305 S N -0.288 115.324 115.700 -0.147 0.000 2.556 305 S HA 0.103 4.573 4.470 -0.000 0.000 0.216 305 S C 0.714 175.332 174.600 0.031 0.000 0.970 305 S CA -0.734 57.449 58.200 -0.028 0.000 0.912 305 S CB -0.678 62.488 63.200 -0.056 0.000 0.790 305 S HN 0.676 nan 8.310 nan 0.000 0.504 306 H N 3.512 122.559 119.070 -0.038 0.000 2.897 306 H HA 0.088 4.643 4.556 -0.000 0.000 0.347 306 H C 1.429 176.781 175.328 0.040 0.000 1.068 306 H CA 1.152 57.203 56.048 0.004 0.000 1.426 306 H CB 0.952 30.732 29.762 0.031 0.000 1.410 306 H HN 0.465 nan 8.280 nan 0.000 0.597 307 K N 2.854 123.238 120.400 -0.027 0.000 2.281 307 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 307 K C -0.008 176.690 176.600 0.164 0.000 1.046 307 K CA 1.812 58.131 56.287 0.054 0.000 0.938 307 K CB 0.338 32.808 32.500 -0.049 0.000 0.737 307 K HN 0.434 nan 8.250 nan 0.000 0.458 308 D N -0.049 120.577 120.400 0.377 0.000 2.462 308 D HA 0.010 4.650 4.640 -0.000 0.000 0.221 308 D C -0.760 175.514 176.300 -0.043 0.000 1.173 308 D CA -0.418 53.644 54.000 0.103 0.000 0.831 308 D CB -0.048 40.764 40.800 0.020 0.000 1.001 308 D HN 0.147 nan 8.370 nan 0.000 0.499 309 Y N 3.572 123.811 120.300 -0.101 0.000 2.717 309 Y HA 0.025 4.574 4.550 -0.000 0.000 0.330 309 Y C -1.289 174.374 175.900 -0.396 0.000 1.217 309 Y CA -1.006 56.920 58.100 -0.291 0.000 1.506 309 Y CB 1.001 39.280 38.460 -0.303 0.000 1.268 309 Y HN -0.056 nan 8.280 nan 0.000 0.561 310 P HA -0.028 nan 4.420 nan 0.000 0.239 310 P C 0.059 176.970 177.300 -0.648 0.000 1.188 310 P CA 0.880 63.481 63.100 -0.831 0.000 0.794 310 P CB 0.274 31.456 31.700 -0.863 0.000 0.937 311 F N -0.908 118.574 119.950 -0.779 0.000 2.684 311 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 311 F C 1.934 177.712 175.800 -0.038 0.000 1.120 311 F CA -0.573 57.223 58.000 -0.339 0.000 1.332 311 F CB -0.910 37.912 39.000 -0.296 0.000 0.986 311 F HN -0.025 nan 8.300 nan 0.000 0.524 312 H N -0.605 118.605 119.070 0.234 0.000 2.431 312 H HA 0.097 4.653 4.556 -0.000 0.000 0.295 312 H C 0.951 176.355 175.328 0.125 0.000 1.038 312 H CA 0.501 56.673 56.048 0.208 0.000 1.360 312 H CB 0.142 30.009 29.762 0.174 0.000 1.433 312 H HN 0.102 nan 8.280 nan 0.000 0.536 313 E N 1.423 121.728 120.200 0.176 0.000 2.418 313 E HA -0.075 4.274 4.350 -0.000 0.000 0.261 313 E C 1.306 177.984 176.600 0.130 0.000 1.070 313 E CA 0.065 56.522 56.400 0.096 0.000 0.931 313 E CB 1.150 30.840 29.700 -0.016 0.000 0.954 313 E HN 0.428 nan 8.360 nan 0.000 0.439 314 E N 1.167 121.451 120.200 0.141 0.000 2.085 314 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 314 E C 0.212 177.012 176.600 0.333 0.000 0.994 314 E CA 1.219 57.759 56.400 0.233 0.000 0.801 314 E CB 0.159 30.042 29.700 0.305 0.000 0.743 314 E HN 0.374 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.005 119.950 0.092 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.049 58.000 0.082 0.000 1.383 315 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574