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 2hvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIAIYWGQN GNEGTLTQTc STRKYSYVNI AFLNKFGNGQ TPQINLAGHc DATA SEQUENCE NPAAGGcTIV SNGIRScQIQ GIKVMLSLGG GIGSYTLASQ ADAKNVADYL DATA SEQUENCE WNNFLGGKSS SRPLGDAVLD GIDFDIEHGS TLYWDDLARY LSAYSKQGKK DATA SEQUENCE VYLTAAPQcP FPDRYLGTAL NTGLFDYVWV QFYNNPPcQY SSGNINNIIN DATA SEQUENCE SWNRWTTSIN AGKIFLGLPA APEAAGSGYV PPDVLISRIL PEIKKSPKYG DATA SEQUENCE GVMLWSKFYD DKNGYSSSIL DSV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.973 174.900 0.122 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 G N -1.325 107.576 108.800 0.168 0.000 2.733 2 G HA2 0.643 4.601 3.960 -0.004 0.000 0.288 2 G HA3 0.643 4.601 3.960 -0.004 0.000 0.288 2 G C -1.314 173.801 174.900 0.358 0.000 1.373 2 G CA -0.790 44.456 45.100 0.243 0.000 0.895 2 G HN 0.647 nan 8.290 nan 0.000 0.479 3 I N 1.029 121.783 120.570 0.307 0.000 2.354 3 I HA 0.528 4.696 4.170 -0.004 0.000 0.292 3 I C 0.475 176.764 176.117 0.286 0.000 0.989 3 I CA -0.742 60.753 61.300 0.325 0.000 1.188 3 I CB 1.877 40.062 38.000 0.308 0.000 1.342 3 I HN 0.542 nan 8.210 nan 0.000 0.457 4 A N 6.994 129.880 122.820 0.110 0.000 2.301 4 A HA 0.776 5.094 4.320 -0.004 0.000 0.312 4 A C -0.891 176.500 177.584 -0.323 0.000 1.182 4 A CA -0.363 51.513 52.037 -0.269 0.000 0.826 4 A CB 1.037 19.415 19.000 -1.036 0.000 1.134 4 A HN 0.611 nan 8.150 nan 0.000 0.501 5 I N 0.971 121.265 120.570 -0.461 0.000 2.608 5 I HA 0.534 4.702 4.170 -0.004 0.000 0.295 5 I C -1.543 174.293 176.117 -0.467 0.000 1.049 5 I CA -0.628 60.390 61.300 -0.470 0.000 1.063 5 I CB 1.563 39.001 38.000 -0.938 0.000 1.248 5 I HN 0.595 nan 8.210 nan 0.000 0.424 6 Y N 5.546 125.684 120.300 -0.270 0.000 2.313 6 Y HA 0.414 4.962 4.550 -0.003 0.000 0.332 6 Y C -0.857 174.909 175.900 -0.223 0.000 1.071 6 Y CA 0.318 58.298 58.100 -0.200 0.000 1.169 6 Y CB 1.266 39.693 38.460 -0.056 0.000 1.192 6 Y HN 0.654 nan 8.280 nan 0.000 0.487 7 W N 2.878 124.024 121.300 -0.256 0.000 2.819 7 W HA 0.598 5.257 4.660 -0.003 0.000 0.337 7 W C 0.182 176.569 176.519 -0.220 0.000 1.077 7 W CA -0.278 56.921 57.345 -0.243 0.000 1.226 7 W CB 1.980 31.285 29.460 -0.258 0.000 1.419 7 W HN 0.639 nan 8.180 nan 0.000 0.502 8 G N 2.364 110.558 108.800 -1.010 0.000 2.551 8 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.186 8 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.186 8 G C 0.565 175.189 174.900 -0.460 0.000 1.002 8 G CA -0.060 44.378 45.100 -1.104 0.000 0.723 8 G HN 0.421 nan 8.290 nan 0.000 0.481 9 Q N 0.391 119.981 119.800 -0.350 0.000 2.280 9 Q HA 0.215 4.553 4.340 -0.004 0.000 0.201 9 Q C 0.080 175.935 176.000 -0.240 0.000 0.890 9 Q CA 0.182 55.882 55.803 -0.171 0.000 0.947 9 Q CB 0.580 29.329 28.738 0.019 0.000 1.081 9 Q HN 0.486 nan 8.270 nan 0.000 0.502 10 N N -0.686 117.795 118.700 -0.365 0.000 2.549 10 N HA 0.130 4.868 4.740 -0.004 0.000 0.290 10 N C 0.518 175.637 175.510 -0.653 0.000 1.122 10 N CA 0.038 52.770 53.050 -0.530 0.000 0.885 10 N CB 1.501 39.478 38.487 -0.851 0.000 1.455 10 N HN 0.052 nan 8.380 nan 0.000 0.521 11 G N 2.150 110.531 108.800 -0.698 0.000 2.479 11 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.220 11 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.220 11 G C 0.918 175.491 174.900 -0.545 0.000 1.115 11 G CA 0.495 45.069 45.100 -0.877 0.000 0.757 11 G HN 0.650 nan 8.290 nan 0.000 0.560 12 N N 0.953 119.442 118.700 -0.353 0.000 2.398 12 N HA -0.013 4.725 4.740 -0.004 0.000 0.188 12 N C 1.704 177.249 175.510 0.057 0.000 1.122 12 N CA 0.710 53.693 53.050 -0.112 0.000 0.866 12 N CB 0.132 38.593 38.487 -0.043 0.000 0.970 12 N HN 0.756 nan 8.380 nan 0.000 0.462 13 E N 0.626 120.856 120.200 0.051 0.000 2.489 13 E HA 0.209 4.557 4.350 -0.004 0.000 0.193 13 E C 0.530 177.285 176.600 0.258 0.000 1.057 13 E CA -0.032 56.492 56.400 0.208 0.000 0.866 13 E CB 0.093 29.903 29.700 0.184 0.000 0.916 13 E HN 0.066 nan 8.360 nan 0.000 0.500 14 G N 1.284 110.241 108.800 0.261 0.000 2.662 14 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.686 14 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.686 14 G C 0.016 175.222 174.900 0.510 0.000 1.271 14 G CA -0.443 44.833 45.100 0.294 0.000 0.816 14 G HN 0.397 nan 8.290 nan 0.000 0.608 15 T N -1.042 113.705 114.554 0.323 0.000 2.766 15 T HA 0.457 4.805 4.350 -0.004 0.000 0.295 15 T C 1.745 176.434 174.700 -0.018 0.000 1.024 15 T CA 0.463 62.728 62.100 0.276 0.000 1.018 15 T CB 1.191 70.129 68.868 0.118 0.000 1.002 15 T HN 1.654 nan 8.240 nan 0.000 0.532 16 L N 1.085 122.043 121.223 -0.441 0.000 2.093 16 L HA 0.046 4.383 4.340 -0.004 0.000 0.208 16 L C 2.671 179.271 176.870 -0.450 0.000 1.085 16 L CA 2.025 56.285 54.840 -0.966 0.000 0.755 16 L CB -1.552 39.773 42.059 -1.222 0.000 0.904 16 L HN 0.974 nan 8.230 nan 0.000 0.435 17 T N -0.463 113.938 114.554 -0.256 0.000 2.684 17 T HA -0.248 4.100 4.350 -0.004 0.000 0.267 17 T C 1.784 176.421 174.700 -0.105 0.000 1.036 17 T CA 1.986 63.995 62.100 -0.153 0.000 1.148 17 T CB -0.204 68.608 68.868 -0.092 0.000 0.863 17 T HN 0.510 nan 8.240 nan 0.000 0.436 18 Q N 0.350 120.114 119.800 -0.061 0.000 2.084 18 Q HA -0.087 4.251 4.340 -0.004 0.000 0.202 18 Q C 2.655 178.650 176.000 -0.008 0.000 0.978 18 Q CA 1.547 57.341 55.803 -0.015 0.000 0.844 18 Q CB -0.541 28.217 28.738 0.034 0.000 0.898 18 Q HN 0.430 nan 8.270 nan 0.000 0.426 19 T N 0.499 115.035 114.554 -0.030 0.000 2.665 19 T HA -0.211 4.137 4.350 -0.004 0.000 0.268 19 T C 2.019 176.755 174.700 0.060 0.000 1.035 19 T CA 1.359 63.474 62.100 0.026 0.000 1.151 19 T CB -0.430 68.346 68.868 -0.155 0.000 0.862 19 T HN 0.397 nan 8.240 nan 0.000 0.438 20 c N 1.178 119.740 118.600 -0.063 0.000 2.450 20 c HA 0.054 4.622 4.570 -0.004 0.000 0.279 20 c C 3.110 177.171 174.090 -0.048 0.000 1.335 20 c CA 0.409 56.709 56.329 -0.048 0.000 1.749 20 c CB -1.108 41.332 42.510 -0.117 0.000 1.963 20 c HN 0.496 nan 8.230 nan 0.000 0.501 21 S N 0.867 116.536 115.700 -0.052 0.000 2.507 21 S HA -0.128 4.340 4.470 -0.004 0.000 0.235 21 S C 1.959 176.522 174.600 -0.061 0.000 0.988 21 S CA 1.531 59.699 58.200 -0.054 0.000 0.944 21 S CB -0.464 62.709 63.200 -0.045 0.000 0.762 21 S HN 0.908 nan 8.310 nan 0.000 0.526 22 T N 0.310 114.825 114.554 -0.066 0.000 2.929 22 T HA -0.100 4.248 4.350 -0.004 0.000 0.271 22 T C 0.919 175.522 174.700 -0.161 0.000 1.085 22 T CA 0.858 62.888 62.100 -0.116 0.000 1.125 22 T CB -0.464 68.303 68.868 -0.169 0.000 0.874 22 T HN 0.494 nan 8.240 nan 0.000 0.494 23 R N 0.035 120.443 120.500 -0.153 0.000 3.953 23 R HA -0.183 4.155 4.340 -0.004 0.000 0.340 23 R C 1.039 177.202 176.300 -0.229 0.000 1.195 23 R CA 1.400 57.407 56.100 -0.154 0.000 0.929 23 R CB -1.843 28.390 30.300 -0.111 0.000 1.402 23 R HN 0.487 nan 8.270 nan 0.000 0.540 24 K N -0.319 119.824 120.400 -0.430 0.000 2.352 24 K HA 0.077 4.395 4.320 -0.004 0.000 0.194 24 K C -0.127 176.182 176.600 -0.486 0.000 1.038 24 K CA 0.749 56.704 56.287 -0.553 0.000 1.023 24 K CB 0.307 32.322 32.500 -0.808 0.000 0.840 24 K HN 0.058 nan 8.250 nan 0.000 0.519 25 Y N -0.429 119.833 120.300 -0.063 0.000 2.409 25 Y HA 0.220 4.768 4.550 -0.003 0.000 0.339 25 Y C 1.077 176.883 175.900 -0.155 0.000 1.033 25 Y CA -1.108 56.941 58.100 -0.085 0.000 1.094 25 Y CB 2.055 40.455 38.460 -0.101 0.000 1.210 25 Y HN -0.219 nan 8.280 nan 0.000 0.456 26 S N 0.516 116.193 115.700 -0.038 0.000 2.497 26 S HA 0.210 4.678 4.470 -0.004 0.000 0.218 26 S C -0.891 173.233 174.600 -0.794 0.000 1.023 26 S CA 0.196 58.148 58.200 -0.413 0.000 0.913 26 S CB 0.117 63.023 63.200 -0.489 0.000 0.800 26 S HN 0.533 nan 8.310 nan 0.000 0.505 27 Y N 0.140 120.360 120.300 -0.134 0.000 2.492 27 Y HA 0.641 5.189 4.550 -0.003 0.000 0.346 27 Y C -0.637 175.069 175.900 -0.323 0.000 0.997 27 Y CA -1.147 56.806 58.100 -0.245 0.000 1.025 27 Y CB 1.419 39.654 38.460 -0.374 0.000 1.263 27 Y HN -0.282 nan 8.280 nan 0.000 0.454 28 V N 3.115 122.923 119.914 -0.177 0.000 2.531 28 V HA 0.408 4.526 4.120 -0.004 0.000 0.301 28 V C -0.942 174.988 176.094 -0.273 0.000 1.034 28 V CA -1.120 61.012 62.300 -0.281 0.000 0.865 28 V CB 1.758 33.421 31.823 -0.267 0.000 0.995 28 V HN 0.730 nan 8.190 nan 0.000 0.424 29 N N 4.613 123.050 118.700 -0.439 0.000 2.425 29 N HA 0.526 5.264 4.740 -0.004 0.000 0.268 29 N C -0.637 174.748 175.510 -0.208 0.000 0.991 29 N CA -0.327 52.482 53.050 -0.401 0.000 0.931 29 N CB 2.427 40.361 38.487 -0.921 0.000 1.130 29 N HN 0.567 nan 8.380 nan 0.000 0.493 30 I N 1.655 122.193 120.570 -0.053 0.000 2.322 30 I HA 0.214 4.382 4.170 -0.004 0.000 0.292 30 I C 0.408 176.498 176.117 -0.044 0.000 1.060 30 I CA -0.463 60.877 61.300 0.067 0.000 1.309 30 I CB 0.680 38.755 38.000 0.125 0.000 1.415 30 I HN 0.376 nan 8.210 nan 0.000 0.492 31 A N 7.883 130.580 122.820 -0.205 0.000 2.256 31 A HA 0.814 5.132 4.320 -0.004 0.000 0.317 31 A C -0.949 176.403 177.584 -0.385 0.000 1.318 31 A CA -0.146 51.449 52.037 -0.737 0.000 0.894 31 A CB 0.107 18.401 19.000 -1.176 0.000 1.165 31 A HN 0.557 nan 8.150 nan 0.000 0.525 32 F N 0.464 120.475 119.950 0.101 0.000 2.668 32 F HA 0.414 4.939 4.527 -0.003 0.000 0.309 32 F C -0.487 175.352 175.800 0.066 0.000 1.117 32 F CA -0.776 57.277 58.000 0.088 0.000 0.951 32 F CB 2.059 41.109 39.000 0.084 0.000 1.323 32 F HN 0.373 nan 8.300 nan 0.000 0.451 33 L N 3.650 125.027 121.223 0.257 0.000 2.328 33 L HA 0.345 4.683 4.340 -0.004 0.000 0.280 33 L C 0.651 177.703 176.870 0.304 0.000 1.111 33 L CA -0.001 54.966 54.840 0.211 0.000 0.909 33 L CB -0.413 41.673 42.059 0.045 0.000 1.277 33 L HN 0.585 nan 8.230 nan 0.000 0.433 34 N N 3.143 122.013 118.700 0.283 0.000 2.270 34 N HA 0.018 4.756 4.740 -0.004 0.000 0.198 34 N C -0.159 175.503 175.510 0.253 0.000 1.117 34 N CA -0.125 53.054 53.050 0.215 0.000 0.845 34 N CB 0.242 38.832 38.487 0.171 0.000 0.980 34 N HN 0.558 nan 8.380 nan 0.000 0.486 35 K N 0.398 120.958 120.400 0.267 0.000 2.565 35 K HA 0.409 4.727 4.320 -0.004 0.000 0.249 35 K C -1.783 174.962 176.600 0.242 0.000 0.958 35 K CA -0.697 55.680 56.287 0.150 0.000 0.806 35 K CB 1.040 33.612 32.500 0.120 0.000 1.194 35 K HN 0.046 nan 8.250 nan 0.000 0.434 36 F N 0.450 120.470 119.950 0.117 0.000 2.842 36 F HA 0.679 5.204 4.527 -0.004 0.000 0.319 36 F C -0.353 175.499 175.800 0.086 0.000 1.159 36 F CA -0.229 57.800 58.000 0.048 0.000 0.902 36 F CB 0.452 39.470 39.000 0.031 0.000 1.311 36 F HN 0.760 nan 8.300 nan 0.000 0.453 37 G N 1.792 110.744 108.800 0.254 0.000 2.730 37 G HA2 0.247 4.205 3.960 -0.004 0.000 0.686 37 G HA3 0.247 4.205 3.960 -0.004 0.000 0.686 37 G C -0.279 174.645 174.900 0.041 0.000 1.343 37 G CA 0.050 45.233 45.100 0.138 0.000 0.826 37 G HN 2.391 nan 8.290 nan 0.000 0.582 38 N N -0.854 117.862 118.700 0.027 0.000 2.725 38 N HA 0.061 4.798 4.740 -0.004 0.000 0.249 38 N C 1.901 177.416 175.510 0.008 0.000 1.103 38 N CA 3.241 56.296 53.050 0.008 0.000 0.707 38 N CB -1.051 37.434 38.487 -0.003 0.000 1.043 38 N HN 2.732 nan 8.380 nan 0.000 0.553 39 G N -1.908 106.902 108.800 0.016 0.000 2.179 39 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.260 39 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.260 39 G C -0.044 174.864 174.900 0.012 0.000 0.977 39 G CA 0.571 45.679 45.100 0.013 0.000 0.641 39 G HN 0.675 nan 8.290 nan 0.000 0.533 40 Q N 0.821 120.629 119.800 0.014 0.000 2.373 40 Q HA 0.462 4.800 4.340 -0.004 0.000 0.255 40 Q C 0.196 176.200 176.000 0.007 0.000 0.980 40 Q CA 0.494 56.305 55.803 0.014 0.000 0.882 40 Q CB 0.531 29.278 28.738 0.016 0.000 1.249 40 Q HN 0.232 nan 8.270 nan 0.000 0.438 41 T N 4.000 118.559 114.554 0.008 0.000 2.814 41 T HA 0.207 4.555 4.350 -0.004 0.000 0.297 41 T C -2.248 172.447 174.700 -0.008 0.000 0.956 41 T CA -1.215 60.881 62.100 -0.007 0.000 1.123 41 T CB 0.351 69.233 68.868 0.024 0.000 0.902 41 T HN 0.333 nan 8.240 nan 0.000 0.528 42 P HA 0.169 nan 4.420 nan 0.000 0.268 42 P C -0.508 176.853 177.300 0.101 0.000 1.205 42 P CA -0.226 62.850 63.100 -0.041 0.000 0.771 42 P CB 0.496 31.927 31.700 -0.447 0.000 0.858 43 Q N 2.337 122.241 119.800 0.173 0.000 2.285 43 Q HA 0.460 4.798 4.340 -0.004 0.000 0.269 43 Q C -1.041 175.094 176.000 0.224 0.000 1.030 43 Q CA -0.943 54.972 55.803 0.186 0.000 0.788 43 Q CB 1.913 30.733 28.738 0.138 0.000 1.266 43 Q HN 0.388 nan 8.270 nan 0.000 0.438 44 I N 3.328 124.045 120.570 0.246 0.000 2.519 44 I HA 0.189 4.357 4.170 -0.004 0.000 0.287 44 I C -0.592 175.635 176.117 0.182 0.000 1.047 44 I CA 0.053 61.492 61.300 0.232 0.000 1.381 44 I CB 0.589 38.751 38.000 0.270 0.000 1.417 44 I HN 0.550 nan 8.210 nan 0.000 0.540 45 N N 7.946 126.754 118.700 0.179 0.000 2.531 45 N HA 0.269 5.007 4.740 -0.004 0.000 0.268 45 N C -0.995 174.577 175.510 0.104 0.000 1.023 45 N CA -0.424 52.713 53.050 0.145 0.000 0.896 45 N CB 1.215 39.804 38.487 0.170 0.000 1.233 45 N HN 0.664 nan 8.380 nan 0.000 0.512 46 L N 3.405 124.665 121.223 0.061 0.000 3.141 46 L HA 0.361 4.699 4.340 -0.004 0.000 0.267 46 L C 1.270 178.145 176.870 0.009 0.000 1.281 46 L CA -0.119 54.716 54.840 -0.008 0.000 1.037 46 L CB -0.349 41.693 42.059 -0.029 0.000 1.407 46 L HN 0.735 nan 8.230 nan 0.000 0.566 47 A N 1.039 123.859 122.820 0.000 0.000 5.308 47 A HA -0.318 4.000 4.320 -0.004 0.000 0.321 47 A C 1.508 179.051 177.584 -0.068 0.000 1.849 47 A CA 1.282 53.289 52.037 -0.050 0.000 0.713 47 A CB -1.788 17.136 19.000 -0.127 0.000 1.360 47 A HN 0.528 nan 8.150 nan 0.000 0.384 48 G N -2.704 105.997 108.800 -0.165 0.000 3.042 48 G HA2 0.279 4.237 3.960 -0.004 0.000 0.212 48 G HA3 0.279 4.237 3.960 -0.004 0.000 0.212 48 G C 0.984 175.801 174.900 -0.137 0.000 1.166 48 G CA 1.161 46.166 45.100 -0.157 0.000 0.767 48 G HN 0.790 nan 8.290 nan 0.000 0.546 49 H N 0.165 119.168 119.070 -0.111 0.000 2.319 49 H HA -0.037 4.517 4.556 -0.004 0.000 0.299 49 H C 1.243 176.571 175.328 0.000 0.000 1.092 49 H CA 1.571 57.580 56.048 -0.065 0.000 1.302 49 H CB -0.104 29.584 29.762 -0.124 0.000 1.373 49 H HN 0.519 nan 8.280 nan 0.000 0.497 50 c N -1.095 117.585 118.600 0.134 0.000 3.307 50 c HA 0.418 4.986 4.570 -0.004 0.000 0.333 50 c C -0.589 173.545 174.090 0.074 0.000 1.291 50 c CA -1.421 54.966 56.329 0.098 0.000 1.273 50 c CB 1.788 44.368 42.510 0.118 0.000 1.580 50 c HN 0.405 nan 8.230 nan 0.000 0.481 51 N N 1.986 120.721 118.700 0.060 0.000 2.424 51 N HA 0.453 5.190 4.740 -0.004 0.000 0.271 51 N C -1.669 173.878 175.510 0.062 0.000 0.985 51 N CA -1.387 51.696 53.050 0.055 0.000 0.921 51 N CB 2.381 40.892 38.487 0.040 0.000 1.149 51 N HN 0.633 nan 8.380 nan 0.000 0.492 52 P HA 0.011 nan 4.420 nan 0.000 0.229 52 P C 0.190 177.527 177.300 0.062 0.000 1.160 52 P CA 0.255 63.402 63.100 0.079 0.000 0.777 52 P CB 0.124 31.888 31.700 0.107 0.000 0.814 53 A N 0.901 123.754 122.820 0.054 0.000 2.561 53 A HA 0.347 4.665 4.320 -0.004 0.000 0.234 53 A C 1.287 178.891 177.584 0.033 0.000 1.055 53 A CA 0.658 52.720 52.037 0.042 0.000 0.756 53 A CB -0.965 18.057 19.000 0.037 0.000 0.986 53 A HN 0.346 nan 8.150 nan 0.000 0.505 54 A N 1.325 124.161 122.820 0.026 0.000 2.832 54 A HA 0.208 4.526 4.320 -0.004 0.000 0.280 54 A C 2.008 179.602 177.584 0.016 0.000 1.464 54 A CA 1.548 53.596 52.037 0.018 0.000 0.804 54 A CB -1.868 17.143 19.000 0.017 0.000 1.020 54 A HN 3.153 nan 8.150 nan 0.000 0.563 55 G N -2.704 106.106 108.800 0.017 0.000 2.198 55 G HA2 0.022 3.980 3.960 -0.004 0.000 0.260 55 G HA3 0.022 3.980 3.960 -0.004 0.000 0.260 55 G C 1.781 176.694 174.900 0.022 0.000 1.025 55 G CA 1.147 46.254 45.100 0.012 0.000 0.769 55 G HN 2.268 nan 8.290 nan 0.000 0.507 56 G N -1.102 107.717 108.800 0.033 0.000 2.470 56 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.220 56 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.220 56 G C 1.507 176.439 174.900 0.054 0.000 1.121 56 G CA 1.707 46.832 45.100 0.040 0.000 0.766 56 G HN 0.806 nan 8.290 nan 0.000 0.553 57 c N 1.404 120.041 118.600 0.061 0.000 2.780 57 c HA 0.214 4.782 4.570 -0.004 0.000 0.287 57 c C 2.789 176.916 174.090 0.062 0.000 1.288 57 c CA 0.324 56.701 56.329 0.080 0.000 1.713 57 c CB -0.839 41.736 42.510 0.108 0.000 1.955 57 c HN 0.603 nan 8.230 nan 0.000 0.613 58 T N -1.343 113.231 114.554 0.033 0.000 3.035 58 T HA -0.096 4.252 4.350 -0.004 0.000 0.268 58 T C 1.535 176.242 174.700 0.011 0.000 1.109 58 T CA 0.781 62.887 62.100 0.010 0.000 1.119 58 T CB -0.370 68.492 68.868 -0.011 0.000 0.900 58 T HN 0.328 nan 8.240 nan 0.000 0.503 59 I N 1.631 122.216 120.570 0.025 0.000 2.567 59 I HA -0.041 4.127 4.170 -0.004 0.000 0.257 59 I C 2.126 178.251 176.117 0.015 0.000 1.184 59 I CA 0.330 61.643 61.300 0.021 0.000 1.451 59 I CB -0.361 37.662 38.000 0.038 0.000 1.089 59 I HN 0.131 nan 8.210 nan 0.000 0.441 60 V N -0.463 119.470 119.914 0.031 0.000 2.720 60 V HA -0.229 3.888 4.120 -0.004 0.000 0.256 60 V C 2.542 178.613 176.094 -0.038 0.000 1.082 60 V CA 1.703 64.008 62.300 0.009 0.000 1.101 60 V CB -0.862 31.006 31.823 0.075 0.000 0.693 60 V HN 0.419 nan 8.190 nan 0.000 0.479 61 S N 0.528 116.214 115.700 -0.024 0.000 2.400 61 S HA -0.202 4.266 4.470 -0.004 0.000 0.232 61 S C 1.920 176.488 174.600 -0.054 0.000 1.025 61 S CA 1.368 59.545 58.200 -0.039 0.000 0.993 61 S CB -0.411 62.767 63.200 -0.037 0.000 0.808 61 S HN 0.660 nan 8.310 nan 0.000 0.478 62 N N 1.332 120.002 118.700 -0.050 0.000 2.084 62 N HA -0.070 4.668 4.740 -0.004 0.000 0.190 62 N C 1.941 177.401 175.510 -0.083 0.000 1.030 62 N CA 1.377 54.395 53.050 -0.055 0.000 0.849 62 N CB -0.984 37.479 38.487 -0.040 0.000 1.012 62 N HN 0.480 nan 8.380 nan 0.000 0.423 63 G N 1.415 110.146 108.800 -0.115 0.000 2.402 63 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.216 63 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.216 63 G C 1.705 176.492 174.900 -0.188 0.000 1.162 63 G CA 0.343 45.333 45.100 -0.184 0.000 0.777 63 G HN 0.248 nan 8.290 nan 0.000 0.539 64 I N 0.195 120.671 120.570 -0.157 0.000 2.163 64 I HA -0.200 3.968 4.170 -0.004 0.000 0.243 64 I C 3.068 179.126 176.117 -0.098 0.000 1.085 64 I CA 1.198 62.422 61.300 -0.127 0.000 1.347 64 I CB -0.247 37.705 38.000 -0.080 0.000 1.044 64 I HN 0.093 nan 8.210 nan 0.000 0.408 65 R N 0.157 120.609 120.500 -0.079 0.000 2.073 65 R HA -0.163 4.175 4.340 -0.004 0.000 0.234 65 R C 2.576 178.834 176.300 -0.069 0.000 1.134 65 R CA 1.723 57.785 56.100 -0.063 0.000 0.952 65 R CB -0.530 29.739 30.300 -0.052 0.000 0.850 65 R HN 0.294 nan 8.270 nan 0.000 0.433 66 S N 0.216 115.868 115.700 -0.081 0.000 2.383 66 S HA -0.179 4.289 4.470 -0.004 0.000 0.229 66 S C 2.099 176.646 174.600 -0.090 0.000 1.030 66 S CA 1.384 59.536 58.200 -0.080 0.000 1.002 66 S CB -0.271 62.878 63.200 -0.085 0.000 0.829 66 S HN 0.471 nan 8.310 nan 0.000 0.467 67 c N 1.148 119.680 118.600 -0.113 0.000 2.432 67 c HA -0.031 4.537 4.570 -0.004 0.000 0.277 67 c C 2.851 176.882 174.090 -0.098 0.000 1.249 67 c CA 0.895 57.152 56.329 -0.119 0.000 1.725 67 c CB -1.561 40.856 42.510 -0.154 0.000 2.028 67 c HN 0.679 nan 8.230 nan 0.000 0.477 68 Q N 0.078 119.827 119.800 -0.084 0.000 2.167 68 Q HA -0.088 4.249 4.340 -0.004 0.000 0.202 68 Q C 2.175 178.143 176.000 -0.053 0.000 0.970 68 Q CA 1.029 56.793 55.803 -0.065 0.000 0.855 68 Q CB -0.128 28.581 28.738 -0.048 0.000 0.911 68 Q HN 0.574 nan 8.270 nan 0.000 0.438 69 I N 0.871 121.410 120.570 -0.052 0.000 2.361 69 I HA -0.217 3.951 4.170 -0.004 0.000 0.251 69 I C 1.658 177.748 176.117 -0.045 0.000 1.133 69 I CA 1.461 62.736 61.300 -0.042 0.000 1.413 69 I CB -0.548 37.427 38.000 -0.041 0.000 1.073 69 I HN 0.297 nan 8.210 nan 0.000 0.424 70 Q N 0.076 119.841 119.800 -0.058 0.000 2.280 70 Q HA 0.188 4.525 4.340 -0.004 0.000 0.202 70 Q C 1.292 177.249 176.000 -0.070 0.000 0.903 70 Q CA 0.578 56.344 55.803 -0.061 0.000 0.948 70 Q CB 0.435 29.132 28.738 -0.068 0.000 1.058 70 Q HN 0.605 nan 8.270 nan 0.000 0.493 71 G N 1.447 110.206 108.800 -0.069 0.000 2.136 71 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.242 71 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.242 71 G C 0.139 174.962 174.900 -0.128 0.000 0.989 71 G CA -0.073 44.980 45.100 -0.077 0.000 0.682 71 G HN 0.350 nan 8.290 nan 0.000 0.522 72 I N 0.740 121.226 120.570 -0.140 0.000 2.365 72 I HA 0.309 4.477 4.170 -0.004 0.000 0.291 72 I C 0.719 176.734 176.117 -0.170 0.000 1.004 72 I CA -0.458 60.725 61.300 -0.196 0.000 1.311 72 I CB 1.154 39.054 38.000 -0.166 0.000 1.401 72 I HN -0.072 nan 8.210 nan 0.000 0.491 73 K N 5.228 125.506 120.400 -0.203 0.000 2.205 73 K HA 0.541 4.859 4.320 -0.004 0.000 0.279 73 K C -1.078 175.490 176.600 -0.053 0.000 1.027 73 K CA -0.556 55.669 56.287 -0.104 0.000 0.932 73 K CB 1.795 34.259 32.500 -0.060 0.000 1.032 73 K HN 0.302 nan 8.250 nan 0.000 0.466 74 V N 4.668 124.561 119.914 -0.035 0.000 2.444 74 V HA 0.337 4.454 4.120 -0.004 0.000 0.294 74 V C -0.579 175.528 176.094 0.022 0.000 1.022 74 V CA -0.852 61.424 62.300 -0.039 0.000 0.850 74 V CB 1.375 33.152 31.823 -0.076 0.000 0.992 74 V HN 0.719 nan 8.190 nan 0.000 0.426 75 M N 4.583 124.202 119.600 0.032 0.000 2.578 75 M HA 0.611 5.089 4.480 -0.004 0.000 0.321 75 M C -0.833 175.483 176.300 0.027 0.000 1.182 75 M CA -0.631 54.718 55.300 0.082 0.000 0.965 75 M CB 1.791 34.492 32.600 0.168 0.000 1.694 75 M HN 0.578 nan 8.290 nan 0.000 0.461 76 L N 1.171 122.398 121.223 0.007 0.000 2.275 76 L HA 0.610 4.947 4.340 -0.004 0.000 0.288 76 L C -0.412 176.449 176.870 -0.015 0.000 1.046 76 L CA 0.270 55.061 54.840 -0.081 0.000 0.805 76 L CB 1.201 43.069 42.059 -0.319 0.000 1.193 76 L HN 0.693 nan 8.230 nan 0.000 0.426 77 S N 5.590 121.323 115.700 0.056 0.000 2.457 77 S HA 0.598 5.066 4.470 -0.004 0.000 0.289 77 S C -0.414 174.312 174.600 0.210 0.000 1.163 77 S CA -0.717 57.610 58.200 0.212 0.000 1.078 77 S CB 0.141 63.586 63.200 0.407 0.000 0.987 77 S HN 0.606 nan 8.310 nan 0.000 0.482 78 L N 5.174 126.427 121.223 0.051 0.000 2.334 78 L HA 0.670 5.008 4.340 -0.004 0.000 0.277 78 L C 1.306 178.045 176.870 -0.219 0.000 1.075 78 L CA -0.023 54.763 54.840 -0.090 0.000 0.804 78 L CB 0.669 42.522 42.059 -0.343 0.000 1.174 78 L HN 1.026 nan 8.230 nan 0.000 0.438 79 G N 1.921 110.431 108.800 -0.483 0.000 2.826 79 G HA2 0.241 4.198 3.960 -0.004 0.000 0.233 79 G HA3 0.241 4.198 3.960 -0.004 0.000 0.233 79 G C 0.149 174.312 174.900 -1.227 0.000 1.296 79 G CA -0.202 44.020 45.100 -1.463 0.000 1.001 79 G HN 1.581 nan 8.290 nan 0.000 0.576 80 G N -1.976 106.110 108.800 -1.190 0.000 2.655 80 G HA2 0.427 4.384 3.960 -0.004 0.000 0.680 80 G HA3 0.427 4.384 3.960 -0.004 0.000 0.680 80 G C 1.264 175.816 174.900 -0.580 0.000 1.302 80 G CA 0.929 45.158 45.100 -1.450 0.000 0.872 80 G HN 2.286 nan 8.290 nan 0.000 0.540 81 G N -0.941 107.613 108.800 -0.410 0.000 2.484 81 G HA2 0.360 4.318 3.960 -0.004 0.000 0.218 81 G HA3 0.360 4.318 3.960 -0.004 0.000 0.218 81 G C 0.818 175.763 174.900 0.075 0.000 1.130 81 G CA 1.206 46.223 45.100 -0.139 0.000 0.784 81 G HN 0.852 nan 8.290 nan 0.000 0.543 82 I N 0.054 120.654 120.570 0.049 0.000 2.498 82 I HA 0.639 4.807 4.170 -0.004 0.000 0.290 82 I C 0.219 176.422 176.117 0.145 0.000 1.032 82 I CA -0.577 60.778 61.300 0.091 0.000 1.073 82 I CB 1.881 39.911 38.000 0.050 0.000 1.251 82 I HN 0.177 nan 8.210 nan 0.000 0.426 83 G N 2.971 111.848 108.800 0.128 0.000 2.352 83 G HA2 0.096 4.054 3.960 -0.004 0.000 0.305 83 G HA3 0.096 4.054 3.960 -0.004 0.000 0.305 83 G C -0.612 174.272 174.900 -0.027 0.000 1.537 83 G CA -0.431 44.747 45.100 0.129 0.000 0.959 83 G HN 0.650 nan 8.290 nan 0.000 0.668 84 S N -0.364 115.308 115.700 -0.047 0.000 2.577 84 S HA 0.505 4.973 4.470 -0.004 0.000 0.239 84 S C 0.210 174.691 174.600 -0.198 0.000 1.236 84 S CA -0.483 57.628 58.200 -0.148 0.000 1.233 84 S CB -0.788 62.359 63.200 -0.087 0.000 0.908 84 S HN 1.409 nan 8.310 nan 0.000 0.493 85 Y N -0.661 119.478 120.300 -0.269 0.000 2.301 85 Y HA 0.823 5.371 4.550 -0.003 0.000 0.325 85 Y C 0.368 176.059 175.900 -0.347 0.000 1.203 85 Y CA -0.675 57.028 58.100 -0.662 0.000 1.255 85 Y CB 0.767 38.585 38.460 -1.069 0.000 1.232 85 Y HN 0.218 nan 8.280 nan 0.000 0.501 86 T N 2.927 117.379 114.554 -0.169 0.000 2.700 86 T HA 0.532 4.879 4.350 -0.004 0.000 0.307 86 T C -2.124 172.623 174.700 0.077 0.000 1.580 86 T CA -0.915 61.248 62.100 0.105 0.000 0.992 86 T CB 0.793 69.673 68.868 0.021 0.000 1.577 86 T HN 0.773 nan 8.240 nan 0.000 0.496 87 L N 2.303 123.525 121.223 -0.001 0.000 2.381 87 L HA 0.692 5.030 4.340 -0.004 0.000 0.274 87 L C 1.091 177.992 176.870 0.052 0.000 0.988 87 L CA -0.913 53.893 54.840 -0.057 0.000 0.824 87 L CB 1.831 43.713 42.059 -0.295 0.000 1.263 87 L HN 0.889 nan 8.230 nan 0.000 0.410 88 A N 2.125 124.943 122.820 -0.003 0.000 2.072 88 A HA 0.258 4.575 4.320 -0.004 0.000 0.216 88 A C 0.764 178.287 177.584 -0.101 0.000 1.156 88 A CA 1.020 53.061 52.037 0.007 0.000 0.701 88 A CB 0.035 19.027 19.000 -0.014 0.000 0.816 88 A HN 0.745 nan 8.150 nan 0.000 0.458 89 S N -3.067 112.359 115.700 -0.457 0.000 2.655 89 S HA 0.260 4.728 4.470 -0.004 0.000 0.266 89 S C 0.266 174.185 174.600 -1.136 0.000 1.149 89 S CA 0.150 57.796 58.200 -0.923 0.000 0.818 89 S CB 0.701 63.682 63.200 -0.364 0.000 1.130 89 S HN 0.188 nan 8.310 nan 0.000 0.476 90 Q N 0.120 119.371 119.800 -0.915 0.000 2.167 90 Q HA -0.015 4.322 4.340 -0.004 0.000 0.202 90 Q C 2.035 177.978 176.000 -0.095 0.000 0.970 90 Q CA 1.614 57.206 55.803 -0.352 0.000 0.855 90 Q CB -0.581 28.101 28.738 -0.092 0.000 0.911 90 Q HN 0.865 nan 8.270 nan 0.000 0.438 91 A N 0.809 123.548 122.820 -0.134 0.000 1.933 91 A HA -0.203 4.115 4.320 -0.004 0.000 0.218 91 A C 1.768 179.317 177.584 -0.058 0.000 1.175 91 A CA 1.687 53.679 52.037 -0.074 0.000 0.628 91 A CB -0.588 18.368 19.000 -0.073 0.000 0.814 91 A HN 0.470 nan 8.150 nan 0.000 0.444 92 D N -0.019 120.325 120.400 -0.094 0.000 2.117 92 D HA -0.049 4.588 4.640 -0.004 0.000 0.197 92 D C 2.166 178.482 176.300 0.028 0.000 0.987 92 D CA 1.434 55.412 54.000 -0.038 0.000 0.829 92 D CB -0.251 40.508 40.800 -0.070 0.000 0.961 92 D HN 0.331 nan 8.370 nan 0.000 0.460 93 A N 0.777 123.615 122.820 0.031 0.000 1.908 93 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 93 A C 2.159 179.905 177.584 0.271 0.000 1.181 93 A CA 1.992 54.138 52.037 0.181 0.000 0.627 93 A CB -0.596 18.546 19.000 0.237 0.000 0.818 93 A HN 0.250 nan 8.150 nan 0.000 0.445 94 K N -0.252 120.226 120.400 0.130 0.000 2.026 94 K HA -0.163 4.154 4.320 -0.004 0.000 0.208 94 K C 1.863 178.446 176.600 -0.028 0.000 1.048 94 K CA 1.644 57.812 56.287 -0.198 0.000 0.929 94 K CB -0.336 31.891 32.500 -0.454 0.000 0.713 94 K HN 0.680 nan 8.250 nan 0.000 0.439 95 N N -0.101 118.613 118.700 0.022 0.000 2.084 95 N HA -0.162 4.575 4.740 -0.004 0.000 0.190 95 N C 1.802 177.403 175.510 0.152 0.000 1.030 95 N CA 1.313 54.408 53.050 0.074 0.000 0.849 95 N CB 0.002 38.524 38.487 0.058 0.000 1.012 95 N HN -0.037 nan 8.380 nan 0.000 0.423 96 V N 1.572 121.578 119.914 0.154 0.000 2.343 96 V HA -0.236 3.882 4.120 -0.004 0.000 0.247 96 V C 2.415 178.654 176.094 0.242 0.000 1.051 96 V CA 1.927 64.339 62.300 0.186 0.000 1.036 96 V CB -0.901 31.006 31.823 0.140 0.000 0.654 96 V HN 0.345 nan 8.190 nan 0.000 0.451 97 A N 0.058 123.025 122.820 0.245 0.000 1.908 97 A HA -0.272 4.045 4.320 -0.004 0.000 0.218 97 A C 1.991 179.773 177.584 0.329 0.000 1.181 97 A CA 2.161 54.383 52.037 0.308 0.000 0.627 97 A CB -0.672 18.557 19.000 0.381 0.000 0.818 97 A HN 0.552 nan 8.150 nan 0.000 0.445 98 D N -1.652 118.925 120.400 0.295 0.000 2.117 98 D HA -0.167 4.471 4.640 -0.004 0.000 0.197 98 D C 1.696 178.143 176.300 0.244 0.000 0.987 98 D CA 1.656 55.830 54.000 0.291 0.000 0.829 98 D CB -0.606 40.327 40.800 0.221 0.000 0.961 98 D HN 0.632 nan 8.370 nan 0.000 0.460 99 Y N 1.514 121.898 120.300 0.141 0.000 2.114 99 Y HA -0.226 4.322 4.550 -0.003 0.000 0.282 99 Y C 2.173 178.163 175.900 0.149 0.000 1.165 99 Y CA 1.507 59.680 58.100 0.122 0.000 1.148 99 Y CB -0.435 38.099 38.460 0.122 0.000 0.972 99 Y HN -0.077 nan 8.280 nan 0.000 0.504 100 L N -0.833 120.509 121.223 0.199 0.000 2.056 100 L HA -0.247 4.091 4.340 -0.004 0.000 0.207 100 L C 2.622 179.544 176.870 0.086 0.000 1.078 100 L CA 1.559 56.511 54.840 0.186 0.000 0.749 100 L CB -0.957 41.232 42.059 0.217 0.000 0.901 100 L HN 0.562 nan 8.230 nan 0.000 0.433 101 W N 1.624 122.817 121.300 -0.178 0.000 2.317 101 W HA -0.269 4.389 4.660 -0.003 0.000 0.318 101 W C 2.154 178.497 176.519 -0.293 0.000 1.227 101 W CA 1.725 58.841 57.345 -0.383 0.000 1.269 101 W CB -0.202 28.694 29.460 -0.940 0.000 1.155 101 W HN 0.257 nan 8.180 nan 0.000 0.484 102 N N 0.301 118.821 118.700 -0.300 0.000 2.331 102 N HA -0.138 4.600 4.740 -0.004 0.000 0.180 102 N C 1.190 176.423 175.510 -0.462 0.000 1.019 102 N CA 1.202 54.010 53.050 -0.403 0.000 0.881 102 N CB -0.633 37.745 38.487 -0.183 0.000 0.972 102 N HN 0.378 nan 8.380 nan 0.000 0.435 103 N N -0.869 117.501 118.700 -0.550 0.000 2.368 103 N HA 0.107 4.845 4.740 -0.004 0.000 0.178 103 N C 0.431 175.373 175.510 -0.947 0.000 1.076 103 N CA 0.418 52.998 53.050 -0.783 0.000 0.889 103 N CB 0.356 38.166 38.487 -1.129 0.000 1.040 103 N HN 0.171 nan 8.380 nan 0.000 0.463 104 F N -0.164 119.607 119.950 -0.298 0.000 2.784 104 F HA 0.346 4.871 4.527 -0.004 0.000 0.316 104 F C 1.240 176.917 175.800 -0.205 0.000 1.026 104 F CA -0.170 57.715 58.000 -0.192 0.000 1.188 104 F CB 0.415 39.349 39.000 -0.111 0.000 0.999 104 F HN -0.211 nan 8.300 nan 0.000 0.605 105 L N -1.116 120.014 121.223 -0.154 0.000 2.783 105 L HA 0.520 4.858 4.340 -0.004 0.000 0.205 105 L C 1.945 178.423 176.870 -0.652 0.000 1.985 105 L CA 0.058 54.733 54.840 -0.274 0.000 2.546 105 L CB -0.616 41.378 42.059 -0.109 0.000 2.829 105 L HN -0.064 nan 8.230 nan 0.000 0.614 106 G N -0.821 107.260 108.800 -1.199 0.000 3.088 106 G HA2 0.253 4.211 3.960 -0.004 0.000 0.212 106 G HA3 0.253 4.211 3.960 -0.004 0.000 0.212 106 G C 0.384 174.527 174.900 -1.262 0.000 1.173 106 G CA 0.408 44.855 45.100 -1.089 0.000 0.779 106 G HN 0.573 nan 8.290 nan 0.000 0.540 107 G N -0.172 107.581 108.800 -1.745 0.000 2.509 107 G HA2 0.533 4.491 3.960 -0.004 0.000 0.269 107 G HA3 0.533 4.491 3.960 -0.004 0.000 0.269 107 G C -0.591 174.004 174.900 -0.508 0.000 1.416 107 G CA -0.553 43.902 45.100 -1.075 0.000 1.052 107 G HN 0.050 nan 8.290 nan 0.000 0.542 108 K N -0.406 119.820 120.400 -0.291 0.000 2.378 108 K HA 0.709 5.027 4.320 -0.004 0.000 0.252 108 K C -0.907 175.590 176.600 -0.171 0.000 0.931 108 K CA -0.626 55.544 56.287 -0.195 0.000 0.794 108 K CB 1.553 33.992 32.500 -0.102 0.000 1.181 108 K HN 0.517 nan 8.250 nan 0.000 0.425 109 S N -0.035 115.560 115.700 -0.176 0.000 2.537 109 S HA 0.263 4.731 4.470 -0.004 0.000 0.271 109 S C 0.345 174.870 174.600 -0.126 0.000 1.148 109 S CA -0.383 57.727 58.200 -0.150 0.000 0.868 109 S CB 0.934 64.005 63.200 -0.215 0.000 1.115 109 S HN 0.501 nan 8.310 nan 0.000 0.461 110 S N 1.729 117.378 115.700 -0.085 0.000 2.527 110 S HA 0.098 4.566 4.470 -0.004 0.000 0.222 110 S C 0.724 175.282 174.600 -0.070 0.000 0.985 110 S CA 0.499 58.659 58.200 -0.067 0.000 0.921 110 S CB -0.284 62.892 63.200 -0.040 0.000 0.772 110 S HN 1.117 nan 8.310 nan 0.000 0.529 111 S N 0.829 116.478 115.700 -0.086 0.000 2.422 111 S HA 0.421 4.889 4.470 -0.004 0.000 0.226 111 S C -0.271 174.244 174.600 -0.143 0.000 1.242 111 S CA -0.907 57.246 58.200 -0.078 0.000 1.231 111 S CB -0.030 63.153 63.200 -0.030 0.000 1.067 111 S HN 0.269 nan 8.310 nan 0.000 0.462 112 R N 1.984 122.362 120.500 -0.204 0.000 2.404 112 R HA 0.180 4.518 4.340 -0.004 0.000 0.315 112 R C -1.819 174.329 176.300 -0.253 0.000 1.032 112 R CA -1.336 54.566 56.100 -0.330 0.000 0.992 112 R CB 0.001 30.107 30.300 -0.323 0.000 0.959 112 R HN 0.230 nan 8.270 nan 0.000 0.428 113 P HA -0.128 nan 4.420 nan 0.000 0.218 113 P C 0.506 177.801 177.300 -0.008 0.000 1.149 113 P CA 1.258 64.311 63.100 -0.078 0.000 0.817 113 P CB 0.284 32.016 31.700 0.054 0.000 0.785 114 L N -2.784 118.417 121.223 -0.037 0.000 2.728 114 L HA 0.405 4.743 4.340 -0.004 0.000 0.238 114 L C 1.152 178.011 176.870 -0.018 0.000 1.143 114 L CA -0.039 54.828 54.840 0.044 0.000 0.937 114 L CB -0.455 41.695 42.059 0.152 0.000 1.225 114 L HN 0.090 nan 8.230 nan 0.000 0.507 115 G N 0.503 109.256 108.800 -0.078 0.000 2.512 115 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.210 115 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.210 115 G C -0.205 174.632 174.900 -0.106 0.000 1.295 115 G CA -0.091 44.962 45.100 -0.078 0.000 0.934 115 G HN 0.084 nan 8.290 nan 0.000 0.554 116 D N 0.933 121.281 120.400 -0.086 0.000 2.277 116 D HA 0.364 5.001 4.640 -0.004 0.000 0.208 116 D C 1.887 178.131 176.300 -0.093 0.000 0.962 116 D CA 1.313 55.255 54.000 -0.097 0.000 0.865 116 D CB -0.370 40.385 40.800 -0.075 0.000 0.939 116 D HN 0.972 nan 8.370 nan 0.000 0.510 117 A N 0.497 123.275 122.820 -0.071 0.000 2.520 117 A HA 0.199 4.517 4.320 -0.004 0.000 0.235 117 A C 0.213 177.759 177.584 -0.063 0.000 1.065 117 A CA -0.027 51.975 52.037 -0.058 0.000 0.764 117 A CB 0.503 19.477 19.000 -0.043 0.000 1.002 117 A HN -0.012 nan 8.150 nan 0.000 0.502 118 V N 3.905 123.786 119.914 -0.055 0.000 2.350 118 V HA 0.222 4.340 4.120 -0.004 0.000 0.276 118 V C 0.030 176.124 176.094 -0.001 0.000 1.028 118 V CA -0.453 61.814 62.300 -0.056 0.000 0.860 118 V CB 0.729 32.507 31.823 -0.075 0.000 0.990 118 V HN 0.724 nan 8.190 nan 0.000 0.453 119 L N 3.928 125.173 121.223 0.036 0.000 2.473 119 L HA 0.192 4.530 4.340 -0.004 0.000 0.268 119 L C 1.580 178.508 176.870 0.096 0.000 1.215 119 L CA 0.674 55.554 54.840 0.067 0.000 0.823 119 L CB 0.194 42.313 42.059 0.101 0.000 1.099 119 L HN 0.584 nan 8.230 nan 0.000 0.483 120 D N 0.411 120.875 120.400 0.106 0.000 2.234 120 D HA 0.102 4.740 4.640 -0.004 0.000 0.205 120 D C 0.714 177.192 176.300 0.296 0.000 0.962 120 D CA 1.189 55.296 54.000 0.179 0.000 0.855 120 D CB 0.626 41.476 40.800 0.085 0.000 0.951 120 D HN 0.671 nan 8.370 nan 0.000 0.500 121 G N -0.335 108.609 108.800 0.241 0.000 2.427 121 G HA2 0.411 4.369 3.960 -0.004 0.000 0.306 121 G HA3 0.411 4.369 3.960 -0.004 0.000 0.306 121 G C -1.832 173.197 174.900 0.216 0.000 1.280 121 G CA -0.625 44.643 45.100 0.279 0.000 0.837 121 G HN -0.073 nan 8.290 nan 0.000 0.482 122 I N 1.019 121.738 120.570 0.248 0.000 2.465 122 I HA 0.411 4.579 4.170 -0.004 0.000 0.291 122 I C -1.249 175.085 176.117 0.362 0.000 1.014 122 I CA -0.656 60.777 61.300 0.220 0.000 1.093 122 I CB 1.578 39.692 38.000 0.189 0.000 1.267 122 I HN 0.600 nan 8.210 nan 0.000 0.431 123 D N 5.044 125.633 120.400 0.315 0.000 2.193 123 D HA 0.439 5.077 4.640 -0.004 0.000 0.244 123 D C -1.229 175.325 176.300 0.424 0.000 1.064 123 D CA -0.138 54.131 54.000 0.448 0.000 0.845 123 D CB 0.869 41.923 40.800 0.423 0.000 1.148 123 D HN 0.085 nan 8.370 nan 0.000 0.464 124 F N 2.656 122.735 119.950 0.215 0.000 2.335 124 F HA 0.220 4.744 4.527 -0.004 0.000 0.365 124 F C 0.454 176.256 175.800 0.004 0.000 1.122 124 F CA -0.856 57.193 58.000 0.082 0.000 1.151 124 F CB 1.104 40.160 39.000 0.093 0.000 1.282 124 F HN 0.286 nan 8.300 nan 0.000 0.513 125 D N 4.241 124.677 120.400 0.060 0.000 2.930 125 D HA 0.199 4.837 4.640 -0.004 0.000 0.304 125 D C -0.537 175.569 176.300 -0.323 0.000 1.298 125 D CA -0.174 53.799 54.000 -0.046 0.000 0.949 125 D CB -0.043 40.823 40.800 0.109 0.000 1.013 125 D HN 0.059 nan 8.370 nan 0.000 0.510 126 I N 1.976 122.329 120.570 -0.362 0.000 2.337 126 I HA 0.180 4.348 4.170 -0.004 0.000 0.291 126 I C 1.112 176.931 176.117 -0.496 0.000 1.046 126 I CA 0.082 61.072 61.300 -0.517 0.000 1.324 126 I CB 0.990 38.493 38.000 -0.828 0.000 1.409 126 I HN 0.253 nan 8.210 nan 0.000 0.494 127 E N 5.496 125.349 120.200 -0.578 0.000 2.539 127 E HA 0.132 4.480 4.350 -0.004 0.000 0.215 127 E C -0.128 175.972 176.600 -0.834 0.000 0.965 127 E CA 0.048 56.079 56.400 -0.615 0.000 1.019 127 E CB 0.712 30.180 29.700 -0.387 0.000 1.059 127 E HN 0.749 nan 8.360 nan 0.000 0.496 128 H N -2.469 116.084 119.070 -0.863 0.000 2.887 128 H HA 0.535 5.089 4.556 -0.004 0.000 0.290 128 H C 0.368 175.418 175.328 -0.463 0.000 1.429 128 H CA -0.629 54.978 56.048 -0.734 0.000 1.137 128 H CB 0.789 30.330 29.762 -0.368 0.000 1.824 128 H HN 0.073 nan 8.280 nan 0.000 0.520 129 G N 0.781 109.650 108.800 0.116 0.000 2.513 129 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.227 129 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.227 129 G C -0.224 174.899 174.900 0.372 0.000 1.176 129 G CA 0.205 45.404 45.100 0.165 0.000 0.967 129 G HN 1.432 nan 8.290 nan 0.000 0.587 130 S N -0.070 115.876 115.700 0.409 0.000 2.565 130 S HA 0.544 5.012 4.470 -0.004 0.000 0.274 130 S C 1.376 176.342 174.600 0.609 0.000 1.309 130 S CA 1.084 59.510 58.200 0.378 0.000 1.043 130 S CB 1.458 64.797 63.200 0.233 0.000 0.939 130 S HN 2.105 nan 8.310 nan 0.000 0.504 131 T N 1.714 116.440 114.554 0.286 0.000 3.107 131 T HA 0.309 4.657 4.350 -0.004 0.000 0.249 131 T C 0.479 175.272 174.700 0.154 0.000 1.096 131 T CA -0.177 62.038 62.100 0.191 0.000 1.012 131 T CB -0.538 68.228 68.868 -0.171 0.000 0.977 131 T HN 0.547 nan 8.240 nan 0.000 0.527 132 L N 0.679 121.854 121.223 -0.080 0.000 2.344 132 L HA 0.418 4.756 4.340 -0.004 0.000 0.272 132 L C 0.232 176.724 176.870 -0.629 0.000 1.035 132 L CA -1.232 53.295 54.840 -0.523 0.000 0.807 132 L CB 0.809 42.229 42.059 -1.065 0.000 1.237 132 L HN 0.158 nan 8.230 nan 0.000 0.442 133 Y N -1.389 118.821 120.300 -0.149 0.000 4.894 133 Y HA -0.274 4.273 4.550 -0.004 0.000 0.270 133 Y C 1.158 176.962 175.900 -0.160 0.000 0.930 133 Y CA 0.738 58.722 58.100 -0.192 0.000 1.814 133 Y CB -2.406 35.911 38.460 -0.239 0.000 1.235 133 Y HN 0.578 nan 8.280 nan 0.000 0.480 134 W N 2.127 123.593 121.300 0.277 0.000 2.374 134 W HA -0.151 4.507 4.660 -0.004 0.000 0.288 134 W C 2.324 179.027 176.519 0.307 0.000 1.218 134 W CA 1.429 59.000 57.345 0.375 0.000 1.245 134 W CB -0.355 29.338 29.460 0.387 0.000 1.126 134 W HN 0.394 nan 8.180 nan 0.000 0.545 135 D N -0.023 120.574 120.400 0.330 0.000 2.144 135 D HA -0.208 4.429 4.640 -0.004 0.000 0.199 135 D C 1.250 177.592 176.300 0.070 0.000 0.984 135 D CA 1.691 55.800 54.000 0.181 0.000 0.834 135 D CB -0.992 39.867 40.800 0.098 0.000 0.955 135 D HN 0.161 nan 8.370 nan 0.000 0.465 136 D N 0.412 120.827 120.400 0.026 0.000 2.117 136 D HA -0.106 4.531 4.640 -0.004 0.000 0.198 136 D C 2.287 178.452 176.300 -0.226 0.000 0.982 136 D CA 0.417 54.279 54.000 -0.229 0.000 0.828 136 D CB -0.214 40.494 40.800 -0.153 0.000 0.967 136 D HN 0.181 nan 8.370 nan 0.000 0.464 137 L N 1.315 122.627 121.223 0.149 0.000 2.042 137 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 137 L C 2.197 179.295 176.870 0.380 0.000 1.076 137 L CA 1.777 56.826 54.840 0.349 0.000 0.749 137 L CB -0.714 41.630 42.059 0.476 0.000 0.893 137 L HN -0.054 nan 8.230 nan 0.000 0.432 138 A N -0.659 122.373 122.820 0.353 0.000 1.902 138 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 138 A C 2.466 180.047 177.584 -0.005 0.000 1.181 138 A CA 1.749 53.865 52.037 0.131 0.000 0.623 138 A CB -0.540 18.408 19.000 -0.087 0.000 0.818 138 A HN 0.471 nan 8.150 nan 0.000 0.443 139 R N -1.728 118.727 120.500 -0.075 0.000 2.073 139 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 139 R C 2.039 178.314 176.300 -0.043 0.000 1.134 139 R CA 1.988 58.007 56.100 -0.136 0.000 0.952 139 R CB -0.475 29.660 30.300 -0.274 0.000 0.850 139 R HN 0.640 nan 8.270 nan 0.000 0.433 140 Y N 0.502 120.822 120.300 0.034 0.000 2.181 140 Y HA -0.160 4.388 4.550 -0.004 0.000 0.288 140 Y C 2.098 178.027 175.900 0.049 0.000 1.146 140 Y CA 0.891 58.991 58.100 -0.000 0.000 1.164 140 Y CB -0.621 37.870 38.460 0.051 0.000 0.982 140 Y HN 0.030 nan 8.280 nan 0.000 0.515 141 L N -1.329 120.080 121.223 0.310 0.000 2.056 141 L HA -0.209 4.129 4.340 -0.004 0.000 0.207 141 L C 2.652 179.636 176.870 0.190 0.000 1.078 141 L CA 1.596 56.630 54.840 0.324 0.000 0.749 141 L CB -0.677 41.562 42.059 0.302 0.000 0.901 141 L HN 0.153 nan 8.230 nan 0.000 0.433 142 S N -0.297 115.442 115.700 0.066 0.000 2.399 142 S HA -0.163 4.305 4.470 -0.004 0.000 0.231 142 S C 2.089 176.665 174.600 -0.041 0.000 1.022 142 S CA 1.137 59.323 58.200 -0.022 0.000 0.983 142 S CB -0.062 63.081 63.200 -0.095 0.000 0.803 142 S HN 0.444 nan 8.310 nan 0.000 0.480 143 A N -0.224 122.554 122.820 -0.070 0.000 1.969 143 A HA -0.001 4.317 4.320 -0.004 0.000 0.218 143 A C 1.781 179.218 177.584 -0.244 0.000 1.169 143 A CA 1.234 53.171 52.037 -0.166 0.000 0.635 143 A CB -0.910 17.960 19.000 -0.217 0.000 0.810 143 A HN 0.659 nan 8.150 nan 0.000 0.445 144 Y N 0.819 120.979 120.300 -0.234 0.000 2.421 144 Y HA -0.120 4.428 4.550 -0.004 0.000 0.292 144 Y C 2.800 178.538 175.900 -0.269 0.000 1.136 144 Y CA 1.041 58.854 58.100 -0.478 0.000 1.255 144 Y CB -0.390 37.619 38.460 -0.752 0.000 0.991 144 Y HN 0.295 nan 8.280 nan 0.000 0.552 145 S N -0.152 115.562 115.700 0.023 0.000 2.400 145 S HA -0.212 4.256 4.470 -0.004 0.000 0.232 145 S C 1.837 176.442 174.600 0.009 0.000 1.025 145 S CA 1.212 59.433 58.200 0.035 0.000 0.993 145 S CB -0.227 62.964 63.200 -0.014 0.000 0.808 145 S HN 0.469 nan 8.310 nan 0.000 0.478 146 K N 1.087 121.463 120.400 -0.040 0.000 2.360 146 K HA -0.079 4.239 4.320 -0.004 0.000 0.201 146 K C 1.933 178.525 176.600 -0.014 0.000 1.046 146 K CA 0.801 57.064 56.287 -0.040 0.000 0.940 146 K CB -0.121 32.335 32.500 -0.074 0.000 0.748 146 K HN 0.513 nan 8.250 nan 0.000 0.465 147 Q N -0.908 118.895 119.800 0.005 0.000 2.435 147 Q HA -0.008 4.330 4.340 -0.004 0.000 0.207 147 Q C 1.301 177.362 176.000 0.103 0.000 0.956 147 Q CA 0.956 56.797 55.803 0.063 0.000 0.917 147 Q CB 0.621 29.426 28.738 0.111 0.000 0.997 147 Q HN 0.557 nan 8.270 nan 0.000 0.497 148 G N 0.974 109.831 108.800 0.095 0.000 3.514 148 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.197 148 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.197 148 G C -0.069 174.890 174.900 0.099 0.000 1.098 148 G CA -0.586 44.567 45.100 0.088 0.000 0.884 148 G HN 0.089 nan 8.290 nan 0.000 0.433 149 K N 1.628 122.116 120.400 0.147 0.000 2.240 149 K HA 0.508 4.826 4.320 -0.004 0.000 0.271 149 K C 0.063 176.752 176.600 0.149 0.000 1.018 149 K CA -0.658 55.716 56.287 0.146 0.000 0.874 149 K CB 1.160 33.755 32.500 0.158 0.000 1.098 149 K HN 0.190 nan 8.250 nan 0.000 0.458 150 K N 2.891 123.349 120.400 0.096 0.000 2.484 150 K HA 0.010 4.328 4.320 -0.004 0.000 0.280 150 K C -0.837 175.812 176.600 0.082 0.000 1.013 150 K CA -0.121 56.174 56.287 0.013 0.000 1.029 150 K CB 0.534 32.955 32.500 -0.132 0.000 0.902 150 K HN 0.260 nan 8.250 nan 0.000 0.481 151 V N 6.677 126.626 119.914 0.059 0.000 2.334 151 V HA 0.120 4.237 4.120 -0.004 0.000 0.267 151 V C -0.602 175.500 176.094 0.013 0.000 1.040 151 V CA -0.659 61.722 62.300 0.136 0.000 0.866 151 V CB -0.152 31.792 31.823 0.201 0.000 1.019 151 V HN 0.614 nan 8.190 nan 0.000 0.468 152 Y N 4.993 125.350 120.300 0.096 0.000 2.497 152 Y HA 0.342 4.890 4.550 -0.003 0.000 0.334 152 Y C 0.391 176.318 175.900 0.047 0.000 1.199 152 Y CA 0.078 58.215 58.100 0.062 0.000 1.425 152 Y CB 0.581 39.132 38.460 0.152 0.000 1.291 152 Y HN 0.425 nan 8.280 nan 0.000 0.562 153 L N 3.808 125.049 121.223 0.031 0.000 2.325 153 L HA 0.550 4.888 4.340 -0.004 0.000 0.281 153 L C -0.135 176.785 176.870 0.082 0.000 1.004 153 L CA -0.648 54.151 54.840 -0.068 0.000 0.823 153 L CB 1.706 43.386 42.059 -0.632 0.000 1.236 153 L HN 0.712 nan 8.230 nan 0.000 0.415 154 T N 0.208 114.940 114.554 0.297 0.000 2.916 154 T HA 0.930 5.278 4.350 -0.004 0.000 0.292 154 T C -0.684 174.184 174.700 0.279 0.000 1.064 154 T CA -0.751 61.459 62.100 0.183 0.000 1.011 154 T CB 2.518 71.399 68.868 0.022 0.000 1.152 154 T HN 0.695 nan 8.240 nan 0.000 0.510 155 A N 0.296 123.037 122.820 -0.131 0.000 2.549 155 A HA 0.884 5.202 4.320 -0.004 0.000 0.297 155 A C -0.413 177.086 177.584 -0.142 0.000 1.061 155 A CA -0.699 51.269 52.037 -0.114 0.000 0.690 155 A CB 1.359 20.048 19.000 -0.517 0.000 1.287 155 A HN 1.752 nan 8.150 nan 0.000 0.402 156 A N 2.736 125.602 122.820 0.077 0.000 3.165 156 A HA 0.677 4.995 4.320 -0.004 0.000 0.331 156 A C -2.586 174.946 177.584 -0.087 0.000 1.034 156 A CA -1.395 50.724 52.037 0.137 0.000 0.906 156 A CB -0.263 18.960 19.000 0.372 0.000 1.054 156 A HN 0.525 nan 8.150 nan 0.000 0.484 157 P HA 0.104 nan 4.420 nan 0.000 0.272 157 P C -0.352 176.776 177.300 -0.285 0.000 1.230 157 P CA 0.154 63.129 63.100 -0.209 0.000 0.788 157 P CB 0.669 32.248 31.700 -0.202 0.000 0.949 158 Q N -0.054 119.636 119.800 -0.184 0.000 2.317 158 Q HA 0.130 4.468 4.340 -0.004 0.000 0.229 158 Q C 1.545 177.456 176.000 -0.147 0.000 0.984 158 Q CA -0.507 55.155 55.803 -0.235 0.000 0.911 158 Q CB 0.558 29.202 28.738 -0.157 0.000 1.217 158 Q HN 0.583 nan 8.270 nan 0.000 0.501 159 c N -1.509 116.947 118.600 -0.239 0.000 2.419 159 c HA 0.079 4.647 4.570 -0.004 0.000 0.281 159 c C -1.443 172.896 174.090 0.414 0.000 1.336 159 c CA -0.465 55.816 56.329 -0.081 0.000 1.770 159 c CB -1.780 40.526 42.510 -0.340 0.000 1.929 159 c HN 0.504 nan 8.230 nan 0.000 0.509 160 P HA 0.186 nan 4.420 nan 0.000 0.266 160 P C -0.593 176.840 177.300 0.221 0.000 1.215 160 P CA 0.647 63.878 63.100 0.219 0.000 0.763 160 P CB -0.013 31.752 31.700 0.107 0.000 0.806 161 F N 6.370 126.286 119.950 -0.056 0.000 2.421 161 F HA 0.576 5.100 4.527 -0.004 0.000 0.337 161 F C -1.996 173.653 175.800 -0.252 0.000 1.105 161 F CA -2.527 55.249 58.000 -0.372 0.000 1.049 161 F CB 0.728 39.236 39.000 -0.820 0.000 1.139 161 F HN 0.260 nan 8.300 nan 0.000 0.479 162 P HA 0.182 nan 4.420 nan 0.000 0.279 162 P C -1.278 175.723 177.300 -0.497 0.000 1.252 162 P CA -0.496 61.804 63.100 -1.333 0.000 0.811 162 P CB 0.746 31.760 31.700 -1.144 0.000 1.035 163 D N 1.044 121.271 120.400 -0.288 0.000 2.383 163 D HA -0.011 4.627 4.640 -0.004 0.000 0.252 163 D C 1.105 177.328 176.300 -0.128 0.000 1.166 163 D CA -0.118 53.851 54.000 -0.051 0.000 0.879 163 D CB 0.877 41.742 40.800 0.108 0.000 1.164 163 D HN 0.319 nan 8.370 nan 0.000 0.462 164 R N 3.182 123.601 120.500 -0.134 0.000 2.120 164 R HA -0.199 4.138 4.340 -0.004 0.000 0.234 164 R C 1.020 177.048 176.300 -0.452 0.000 1.123 164 R CA 1.490 57.410 56.100 -0.300 0.000 0.975 164 R CB 0.030 30.117 30.300 -0.356 0.000 0.866 164 R HN 0.591 nan 8.270 nan 0.000 0.446 165 Y N -0.699 119.575 120.300 -0.044 0.000 2.301 165 Y HA 0.060 4.608 4.550 -0.004 0.000 0.295 165 Y C 1.777 177.655 175.900 -0.036 0.000 1.119 165 Y CA 0.659 58.741 58.100 -0.030 0.000 1.162 165 Y CB 0.279 38.661 38.460 -0.130 0.000 1.046 165 Y HN -0.039 nan 8.280 nan 0.000 0.538 166 L N -1.179 120.056 121.223 0.019 0.000 2.766 166 L HA 0.277 4.615 4.340 -0.004 0.000 0.242 166 L C 2.238 179.056 176.870 -0.087 0.000 1.136 166 L CA 0.274 55.084 54.840 -0.049 0.000 0.933 166 L CB -0.094 41.884 42.059 -0.134 0.000 1.241 166 L HN 0.227 nan 8.230 nan 0.000 0.522 167 G N 0.395 109.137 108.800 -0.097 0.000 2.446 167 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.217 167 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.217 167 G C 1.489 176.323 174.900 -0.110 0.000 1.168 167 G CA 1.602 46.605 45.100 -0.161 0.000 0.771 167 G HN 0.255 nan 8.290 nan 0.000 0.551 168 T N 1.692 116.209 114.554 -0.061 0.000 2.777 168 T HA 0.060 4.408 4.350 -0.004 0.000 0.266 168 T C 2.820 177.531 174.700 0.019 0.000 1.040 168 T CA 1.483 63.569 62.100 -0.023 0.000 1.141 168 T CB -0.418 68.446 68.868 -0.007 0.000 0.868 168 T HN 0.380 nan 8.240 nan 0.000 0.444 169 A N 1.339 124.191 122.820 0.053 0.000 1.908 169 A HA -0.006 4.312 4.320 -0.004 0.000 0.218 169 A C 2.280 179.911 177.584 0.078 0.000 1.181 169 A CA 1.261 53.365 52.037 0.112 0.000 0.627 169 A CB -0.862 18.213 19.000 0.125 0.000 0.818 169 A HN 0.489 nan 8.150 nan 0.000 0.445 170 L N -0.763 120.379 121.223 -0.135 0.000 2.217 170 L HA -0.127 4.210 4.340 -0.004 0.000 0.211 170 L C 2.074 178.957 176.870 0.022 0.000 1.107 170 L CA 1.108 55.861 54.840 -0.147 0.000 0.783 170 L CB -0.553 41.403 42.059 -0.173 0.000 0.919 170 L HN 0.479 nan 8.230 nan 0.000 0.442 171 N N -0.630 118.075 118.700 0.008 0.000 2.453 171 N HA -0.156 4.582 4.740 -0.004 0.000 0.183 171 N C 1.752 177.282 175.510 0.034 0.000 1.041 171 N CA 1.317 54.377 53.050 0.016 0.000 0.900 171 N CB 0.059 38.539 38.487 -0.011 0.000 0.961 171 N HN 0.435 nan 8.380 nan 0.000 0.443 172 T N -2.419 112.172 114.554 0.062 0.000 2.929 172 T HA -0.001 4.346 4.350 -0.004 0.000 0.271 172 T C 1.660 176.382 174.700 0.037 0.000 1.085 172 T CA 1.029 63.157 62.100 0.046 0.000 1.125 172 T CB -0.309 68.589 68.868 0.050 0.000 0.874 172 T HN 0.279 nan 8.240 nan 0.000 0.494 173 G N 0.983 109.827 108.800 0.072 0.000 2.143 173 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.248 173 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.248 173 G C 0.591 175.495 174.900 0.007 0.000 0.991 173 G CA 0.437 45.565 45.100 0.046 0.000 0.689 173 G HN 0.586 nan 8.290 nan 0.000 0.522 174 L N -1.192 120.026 121.223 -0.009 0.000 2.529 174 L HA 0.384 4.722 4.340 -0.004 0.000 0.223 174 L C 0.963 177.635 176.870 -0.331 0.000 1.113 174 L CA -0.173 54.552 54.840 -0.192 0.000 0.861 174 L CB 0.007 41.888 42.059 -0.297 0.000 1.012 174 L HN 0.175 nan 8.230 nan 0.000 0.461 175 F N 0.629 120.492 119.950 -0.146 0.000 2.427 175 F HA 0.057 4.581 4.527 -0.004 0.000 0.352 175 F C 1.471 177.149 175.800 -0.203 0.000 1.100 175 F CA -0.141 57.751 58.000 -0.179 0.000 1.191 175 F CB 0.578 39.461 39.000 -0.195 0.000 1.128 175 F HN -0.061 nan 8.300 nan 0.000 0.533 176 D N 1.793 122.092 120.400 -0.169 0.000 2.149 176 D HA -0.102 4.536 4.640 -0.004 0.000 0.206 176 D C -0.392 175.598 176.300 -0.517 0.000 0.967 176 D CA 1.647 55.404 54.000 -0.405 0.000 0.848 176 D CB 0.115 40.611 40.800 -0.507 0.000 0.998 176 D HN 0.307 nan 8.370 nan 0.000 0.474 177 Y N -0.293 119.933 120.300 -0.123 0.000 2.406 177 Y HA 0.446 4.994 4.550 -0.004 0.000 0.340 177 Y C -0.376 175.109 175.900 -0.692 0.000 0.975 177 Y CA -0.980 56.889 58.100 -0.386 0.000 1.056 177 Y CB 2.253 40.234 38.460 -0.797 0.000 1.210 177 Y HN -0.394 nan 8.280 nan 0.000 0.448 178 V N 2.534 122.250 119.914 -0.329 0.000 2.443 178 V HA 0.321 4.438 4.120 -0.004 0.000 0.293 178 V C -1.519 174.430 176.094 -0.242 0.000 1.021 178 V CA -1.174 60.865 62.300 -0.434 0.000 0.848 178 V CB 0.799 32.495 31.823 -0.211 0.000 0.998 178 V HN 0.747 nan 8.190 nan 0.000 0.424 179 W N 4.687 126.005 121.300 0.030 0.000 2.282 179 W HA 0.709 5.366 4.660 -0.004 0.000 0.322 179 W C -0.505 175.992 176.519 -0.037 0.000 1.011 179 W CA -1.153 56.249 57.345 0.094 0.000 1.392 179 W CB 0.301 29.800 29.460 0.065 0.000 1.215 179 W HN 0.262 nan 8.180 nan 0.000 0.394 180 V N 3.850 123.769 119.914 0.009 0.000 2.572 180 V HA 0.023 4.140 4.120 -0.004 0.000 0.291 180 V C 0.581 176.443 176.094 -0.387 0.000 1.039 180 V CA -0.467 61.539 62.300 -0.489 0.000 1.055 180 V CB 0.672 31.850 31.823 -1.075 0.000 0.969 180 V HN 0.504 nan 8.190 nan 0.000 0.482 181 Q N 4.092 123.589 119.800 -0.506 0.000 2.369 181 Q HA 0.292 4.630 4.340 -0.004 0.000 0.247 181 Q C -0.784 174.835 176.000 -0.636 0.000 1.083 181 Q CA -0.013 55.452 55.803 -0.563 0.000 0.905 181 Q CB 0.307 28.526 28.738 -0.864 0.000 1.305 181 Q HN 0.686 nan 8.270 nan 0.000 0.465 182 F N 3.864 123.816 119.950 0.003 0.000 2.871 182 F HA 0.170 4.694 4.527 -0.004 0.000 0.317 182 F C -0.407 175.543 175.800 0.250 0.000 1.193 182 F CA -0.524 57.554 58.000 0.131 0.000 1.311 182 F CB -0.409 38.721 39.000 0.218 0.000 1.380 182 F HN 0.413 nan 8.300 nan 0.000 0.557 183 Y N -3.519 116.864 120.300 0.138 0.000 2.689 183 Y HA 0.376 4.923 4.550 -0.004 0.000 0.333 183 Y C 0.312 176.239 175.900 0.046 0.000 1.208 183 Y CA -2.412 55.755 58.100 0.112 0.000 1.055 183 Y CB 0.346 38.869 38.460 0.105 0.000 1.304 183 Y HN -0.052 nan 8.280 nan 0.000 0.455 184 N N 0.520 119.357 118.700 0.229 0.000 2.681 184 N HA -0.235 4.503 4.740 -0.004 0.000 0.250 184 N C -1.279 174.253 175.510 0.036 0.000 1.133 184 N CA 1.273 54.381 53.050 0.097 0.000 0.732 184 N CB -1.135 37.381 38.487 0.047 0.000 1.107 184 N HN 0.786 nan 8.380 nan 0.000 0.559 185 N N -0.898 117.840 118.700 0.062 0.000 2.685 185 N HA 0.144 4.882 4.740 -0.004 0.000 0.252 185 N C -2.130 173.435 175.510 0.092 0.000 1.261 185 N CA -0.809 52.274 53.050 0.055 0.000 0.768 185 N CB 2.005 40.508 38.487 0.027 0.000 1.304 185 N HN -0.138 nan 8.380 nan 0.000 0.536 186 P HA -0.132 nan 4.420 nan 0.000 0.216 186 P C -1.245 176.109 177.300 0.089 0.000 1.154 186 P CA 1.450 64.596 63.100 0.078 0.000 0.865 186 P CB -0.423 31.309 31.700 0.054 0.000 0.789 187 P HA -0.041 nan 4.420 nan 0.000 0.226 187 P C 0.553 177.939 177.300 0.143 0.000 1.153 187 P CA 1.249 64.408 63.100 0.098 0.000 0.777 187 P CB -0.505 31.247 31.700 0.086 0.000 0.794 188 c N -2.630 116.083 118.600 0.189 0.000 3.386 188 c HA 0.393 4.961 4.570 -0.004 0.000 0.279 188 c C 0.902 175.217 174.090 0.375 0.000 1.508 188 c CA -0.687 55.818 56.329 0.292 0.000 1.801 188 c CB -1.366 41.355 42.510 0.353 0.000 2.798 188 c HN 0.227 nan 8.230 nan 0.000 0.605 189 Q N 0.055 120.022 119.800 0.278 0.000 2.252 189 Q HA 0.483 4.821 4.340 -0.004 0.000 0.256 189 Q C -0.988 175.157 176.000 0.243 0.000 1.020 189 Q CA -0.693 55.298 55.803 0.312 0.000 0.913 189 Q CB 1.032 29.937 28.738 0.278 0.000 1.286 189 Q HN 0.420 nan 8.270 nan 0.000 0.480 190 Y N 1.624 122.007 120.300 0.139 0.000 2.526 190 Y HA 0.236 4.784 4.550 -0.003 0.000 0.330 190 Y C -0.846 175.103 175.900 0.081 0.000 1.156 190 Y CA 0.444 58.592 58.100 0.080 0.000 1.419 190 Y CB 0.710 39.197 38.460 0.045 0.000 1.250 190 Y HN 0.694 nan 8.280 nan 0.000 0.540 191 S N 2.903 118.195 115.700 -0.680 0.000 2.548 191 S HA 0.480 4.948 4.470 -0.004 0.000 0.286 191 S C -0.780 173.296 174.600 -0.874 0.000 1.098 191 S CA -1.101 56.745 58.200 -0.590 0.000 0.930 191 S CB 1.190 64.258 63.200 -0.220 0.000 1.070 191 S HN 0.689 nan 8.310 nan 0.000 0.480 192 S N 1.704 117.086 115.700 -0.530 0.000 3.225 192 S HA 0.341 4.809 4.470 -0.004 0.000 0.378 192 S C 1.586 176.078 174.600 -0.181 0.000 1.190 192 S CA 0.870 58.908 58.200 -0.270 0.000 1.104 192 S CB -0.764 62.396 63.200 -0.065 0.000 0.795 192 S HN 2.015 nan 8.310 nan 0.000 0.517 193 G N 2.930 111.687 108.800 -0.072 0.000 2.253 193 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.251 193 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.251 193 G C 0.011 174.912 174.900 0.002 0.000 0.998 193 G CA 0.168 45.274 45.100 0.009 0.000 0.621 193 G HN 0.724 nan 8.290 nan 0.000 0.524 194 N N 0.569 119.210 118.700 -0.099 0.000 2.479 194 N HA 0.554 5.292 4.740 -0.004 0.000 0.261 194 N C 1.083 176.607 175.510 0.024 0.000 0.979 194 N CA -0.462 52.562 53.050 -0.044 0.000 0.930 194 N CB 0.857 39.300 38.487 -0.074 0.000 1.172 194 N HN 0.636 nan 8.380 nan 0.000 0.499 195 I N 0.077 120.712 120.570 0.108 0.000 3.956 195 I HA 0.322 4.490 4.170 -0.004 0.000 0.333 195 I C 0.695 176.866 176.117 0.090 0.000 1.302 195 I CA -0.226 61.166 61.300 0.152 0.000 1.122 195 I CB 0.077 38.155 38.000 0.131 0.000 1.013 195 I HN 0.120 nan 8.210 nan 0.000 0.405 196 N N 2.661 121.401 118.700 0.066 0.000 2.120 196 N HA -0.165 4.573 4.740 -0.004 0.000 0.188 196 N C 1.369 176.930 175.510 0.085 0.000 1.024 196 N CA 1.496 54.584 53.050 0.063 0.000 0.852 196 N CB -0.552 37.964 38.487 0.048 0.000 1.003 196 N HN 0.466 nan 8.380 nan 0.000 0.424 197 N N 1.298 120.053 118.700 0.092 0.000 2.120 197 N HA -0.068 4.670 4.740 -0.004 0.000 0.188 197 N C 1.861 177.479 175.510 0.179 0.000 1.024 197 N CA 0.349 53.474 53.050 0.125 0.000 0.852 197 N CB -0.286 38.270 38.487 0.114 0.000 1.003 197 N HN 0.312 nan 8.380 nan 0.000 0.424 198 I N 0.413 121.080 120.570 0.161 0.000 2.353 198 I HA -0.151 4.017 4.170 -0.004 0.000 0.248 198 I C 1.487 177.655 176.117 0.086 0.000 1.119 198 I CA 0.785 62.164 61.300 0.132 0.000 1.417 198 I CB 0.127 38.163 38.000 0.060 0.000 1.078 198 I HN -0.034 nan 8.210 nan 0.000 0.421 199 I N 1.014 121.632 120.570 0.080 0.000 2.315 199 I HA -0.251 3.917 4.170 -0.004 0.000 0.248 199 I C 2.221 178.456 176.117 0.197 0.000 1.117 199 I CA 1.367 62.730 61.300 0.104 0.000 1.404 199 I CB -1.857 36.175 38.000 0.053 0.000 1.071 199 I HN 0.371 nan 8.210 nan 0.000 0.419 200 N N 0.596 119.393 118.700 0.162 0.000 2.120 200 N HA -0.197 4.541 4.740 -0.004 0.000 0.188 200 N C 2.071 177.700 175.510 0.199 0.000 1.024 200 N CA 1.855 54.995 53.050 0.150 0.000 0.852 200 N CB -0.039 38.517 38.487 0.115 0.000 1.003 200 N HN 0.159 nan 8.380 nan 0.000 0.424 201 S N -0.676 115.203 115.700 0.299 0.000 2.368 201 S HA -0.128 4.340 4.470 -0.004 0.000 0.224 201 S C 1.689 176.658 174.600 0.614 0.000 1.029 201 S CA 1.055 59.529 58.200 0.456 0.000 0.988 201 S CB -0.779 62.813 63.200 0.653 0.000 0.838 201 S HN 0.605 nan 8.310 nan 0.000 0.462 202 W N 2.567 124.079 121.300 0.353 0.000 2.338 202 W HA -0.179 4.479 4.660 -0.004 0.000 0.304 202 W C 1.501 178.162 176.519 0.236 0.000 1.212 202 W CA 1.685 59.214 57.345 0.306 0.000 1.264 202 W CB -0.861 28.615 29.460 0.027 0.000 1.142 202 W HN 0.375 nan 8.180 nan 0.000 0.512 203 N N 0.598 119.444 118.700 0.243 0.000 2.166 203 N HA -0.190 4.548 4.740 -0.004 0.000 0.186 203 N C 1.882 177.337 175.510 -0.090 0.000 1.019 203 N CA 1.510 54.595 53.050 0.059 0.000 0.856 203 N CB -0.802 37.744 38.487 0.099 0.000 0.993 203 N HN 0.307 nan 8.380 nan 0.000 0.426 204 R N -0.374 120.063 120.500 -0.106 0.000 2.073 204 R HA -0.103 4.235 4.340 -0.004 0.000 0.234 204 R C 2.014 177.963 176.300 -0.586 0.000 1.134 204 R CA 1.371 57.235 56.100 -0.393 0.000 0.952 204 R CB -0.209 29.809 30.300 -0.470 0.000 0.850 204 R HN 0.248 nan 8.270 nan 0.000 0.433 205 W N 0.200 121.283 121.300 -0.362 0.000 2.354 205 W HA -0.192 4.466 4.660 -0.003 0.000 0.315 205 W C 2.607 178.914 176.519 -0.353 0.000 1.206 205 W CA 1.984 59.136 57.345 -0.322 0.000 1.290 205 W CB -0.741 28.633 29.460 -0.145 0.000 1.152 205 W HN 0.236 nan 8.180 nan 0.000 0.489 206 T N -3.452 110.956 114.554 -0.243 0.000 2.915 206 T HA -0.172 4.176 4.350 -0.004 0.000 0.269 206 T C 1.549 176.149 174.700 -0.167 0.000 1.071 206 T CA 1.707 63.634 62.100 -0.289 0.000 1.132 206 T CB -0.977 67.601 68.868 -0.482 0.000 0.878 206 T HN 0.222 nan 8.240 nan 0.000 0.479 207 T N -1.354 113.089 114.554 -0.184 0.000 3.067 207 T HA 0.206 4.554 4.350 -0.004 0.000 0.257 207 T C 2.009 176.614 174.700 -0.159 0.000 1.105 207 T CA 0.566 62.578 62.100 -0.146 0.000 1.104 207 T CB -0.257 68.529 68.868 -0.137 0.000 0.925 207 T HN 0.352 nan 8.240 nan 0.000 0.498 208 S N 0.954 116.516 115.700 -0.229 0.000 2.497 208 S HA 0.423 4.891 4.470 -0.004 0.000 0.221 208 S C 0.588 175.165 174.600 -0.038 0.000 1.037 208 S CA -0.368 57.701 58.200 -0.218 0.000 0.920 208 S CB -0.062 62.770 63.200 -0.614 0.000 0.800 208 S HN 0.780 nan 8.310 nan 0.000 0.505 209 I N -0.505 120.070 120.570 0.008 0.000 2.603 209 I HA 0.568 4.736 4.170 -0.004 0.000 0.300 209 I C -1.130 175.015 176.117 0.047 0.000 1.017 209 I CA -0.909 60.437 61.300 0.076 0.000 1.098 209 I CB 1.347 39.451 38.000 0.173 0.000 1.279 209 I HN -0.241 nan 8.210 nan 0.000 0.437 210 N N 4.872 123.599 118.700 0.045 0.000 2.500 210 N HA 0.627 5.365 4.740 -0.004 0.000 0.236 210 N C -0.772 174.765 175.510 0.045 0.000 1.022 210 N CA -0.214 52.856 53.050 0.033 0.000 0.935 210 N CB 1.560 40.060 38.487 0.022 0.000 1.147 210 N HN 0.884 nan 8.380 nan 0.000 0.512 211 A N 0.514 123.358 122.820 0.040 0.000 2.569 211 A HA 0.765 5.083 4.320 -0.004 0.000 0.290 211 A C 1.085 178.680 177.584 0.017 0.000 1.136 211 A CA -0.423 51.635 52.037 0.035 0.000 0.710 211 A CB 0.799 19.829 19.000 0.050 0.000 1.303 211 A HN 0.433 nan 8.150 nan 0.000 0.413 212 G N 0.036 108.824 108.800 -0.019 0.000 2.511 212 G HA2 0.141 4.099 3.960 -0.004 0.000 0.216 212 G HA3 0.141 4.099 3.960 -0.004 0.000 0.216 212 G C 0.439 175.391 174.900 0.087 0.000 1.218 212 G CA 0.965 46.066 45.100 0.001 0.000 0.788 212 G HN 0.565 nan 8.290 nan 0.000 0.560 213 K N -0.462 120.039 120.400 0.168 0.000 2.469 213 K HA 0.575 4.893 4.320 -0.004 0.000 0.254 213 K C -1.316 175.432 176.600 0.247 0.000 0.939 213 K CA -0.555 55.862 56.287 0.218 0.000 0.812 213 K CB 2.624 35.341 32.500 0.361 0.000 1.301 213 K HN 0.122 nan 8.250 nan 0.000 0.433 214 I N 2.259 122.902 120.570 0.123 0.000 2.433 214 I HA 0.418 4.586 4.170 -0.004 0.000 0.292 214 I C -0.763 175.522 176.117 0.281 0.000 1.001 214 I CA -0.857 60.551 61.300 0.181 0.000 1.119 214 I CB 0.949 38.917 38.000 -0.054 0.000 1.289 214 I HN 0.302 nan 8.210 nan 0.000 0.438 215 F N 5.190 125.324 119.950 0.308 0.000 2.522 215 F HA 0.444 4.969 4.527 -0.004 0.000 0.324 215 F C -0.131 176.035 175.800 0.610 0.000 1.077 215 F CA -0.900 57.350 58.000 0.417 0.000 0.944 215 F CB 1.632 40.891 39.000 0.431 0.000 1.175 215 F HN 0.212 nan 8.300 nan 0.000 0.468 216 L N 2.772 124.417 121.223 0.702 0.000 2.342 216 L HA 0.579 4.917 4.340 -0.004 0.000 0.285 216 L C 0.241 177.461 176.870 0.584 0.000 1.095 216 L CA 0.182 55.399 54.840 0.627 0.000 0.843 216 L CB -0.169 41.990 42.059 0.167 0.000 1.201 216 L HN 0.658 nan 8.230 nan 0.000 0.445 217 G N 6.328 115.531 108.800 0.672 0.000 2.338 217 G HA2 0.571 4.529 3.960 -0.004 0.000 0.298 217 G HA3 0.571 4.529 3.960 -0.004 0.000 0.298 217 G C -0.948 174.324 174.900 0.620 0.000 1.140 217 G CA -0.457 44.980 45.100 0.561 0.000 0.860 217 G HN 0.576 nan 8.290 nan 0.000 0.470 218 L N 2.693 124.174 121.223 0.431 0.000 2.376 218 L HA 0.480 4.818 4.340 -0.004 0.000 0.258 218 L C -2.396 174.361 176.870 -0.188 0.000 1.013 218 L CA -2.367 52.589 54.840 0.193 0.000 0.822 218 L CB 3.401 45.508 42.059 0.080 0.000 1.388 218 L HN 0.319 nan 8.230 nan 0.000 0.413 219 P HA 0.171 nan 4.420 nan 0.000 0.280 219 P C -0.220 176.917 177.300 -0.273 0.000 1.244 219 P CA -0.362 62.511 63.100 -0.378 0.000 0.784 219 P CB 1.361 32.858 31.700 -0.340 0.000 0.913 220 A N 2.425 125.112 122.820 -0.223 0.000 2.167 220 A HA 0.436 4.753 4.320 -0.004 0.000 0.214 220 A C 0.907 178.430 177.584 -0.101 0.000 1.151 220 A CA 1.119 52.988 52.037 -0.280 0.000 0.735 220 A CB -0.480 18.497 19.000 -0.039 0.000 0.802 220 A HN 0.663 nan 8.150 nan 0.000 0.467 221 A N -1.646 121.096 122.820 -0.131 0.000 2.606 221 A HA 0.654 4.972 4.320 -0.004 0.000 0.293 221 A C -2.514 174.727 177.584 -0.571 0.000 1.082 221 A CA -1.161 50.675 52.037 -0.335 0.000 0.685 221 A CB 0.402 19.329 19.000 -0.122 0.000 1.284 221 A HN -0.077 nan 8.150 nan 0.000 0.408 222 P HA -0.081 nan 4.420 nan 0.000 0.220 222 P C 0.672 177.803 177.300 -0.282 0.000 1.148 222 P CA 1.407 64.181 63.100 -0.544 0.000 0.803 222 P CB 0.328 31.749 31.700 -0.465 0.000 0.782 223 E N -0.586 119.432 120.200 -0.303 0.000 2.358 223 E HA 0.017 4.365 4.350 -0.004 0.000 0.195 223 E C 1.993 178.306 176.600 -0.480 0.000 1.010 223 E CA 0.807 57.050 56.400 -0.261 0.000 0.856 223 E CB -0.985 28.655 29.700 -0.101 0.000 0.795 223 E HN 0.152 nan 8.360 nan 0.000 0.504 224 A N 0.202 122.611 122.820 -0.686 0.000 2.066 224 A HA 0.362 4.680 4.320 -0.004 0.000 0.218 224 A C 1.140 178.620 177.584 -0.173 0.000 1.157 224 A CA 1.104 52.717 52.037 -0.706 0.000 0.670 224 A CB 0.024 18.701 19.000 -0.540 0.000 0.804 224 A HN 0.210 nan 8.150 nan 0.000 0.453 225 A N -2.777 119.957 122.820 -0.143 0.000 2.566 225 A HA 0.588 4.906 4.320 -0.004 0.000 0.292 225 A C 1.125 178.712 177.584 0.005 0.000 1.112 225 A CA 0.067 52.083 52.037 -0.034 0.000 0.707 225 A CB 0.238 19.216 19.000 -0.037 0.000 1.302 225 A HN 0.584 nan 8.150 nan 0.000 0.409 226 G N 0.078 108.907 108.800 0.047 0.000 2.418 226 G HA2 0.274 4.232 3.960 -0.004 0.000 0.217 226 G HA3 0.274 4.232 3.960 -0.004 0.000 0.217 226 G C 0.682 175.621 174.900 0.065 0.000 1.158 226 G CA 1.732 46.859 45.100 0.046 0.000 0.771 226 G HN 1.901 nan 8.290 nan 0.000 0.545 227 S N -4.057 111.707 115.700 0.106 0.000 2.615 227 S HA 0.563 5.031 4.470 -0.004 0.000 0.269 227 S C 0.351 175.069 174.600 0.197 0.000 1.161 227 S CA 0.270 58.549 58.200 0.131 0.000 0.817 227 S CB 1.461 64.726 63.200 0.109 0.000 1.131 227 S HN 1.680 nan 8.310 nan 0.000 0.467 228 G N -0.409 108.523 108.800 0.221 0.000 2.179 228 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.220 228 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.220 228 G C -0.208 174.860 174.900 0.280 0.000 0.990 228 G CA -0.039 45.230 45.100 0.282 0.000 0.646 228 G HN 1.416 nan 8.290 nan 0.000 0.517 229 Y N 1.478 121.854 120.300 0.126 0.000 2.712 229 Y HA 0.401 4.949 4.550 -0.004 0.000 0.333 229 Y C 0.321 176.314 175.900 0.154 0.000 1.225 229 Y CA 0.326 58.466 58.100 0.066 0.000 1.499 229 Y CB 0.805 39.278 38.460 0.022 0.000 1.288 229 Y HN 0.224 nan 8.280 nan 0.000 0.575 230 V N 8.941 128.390 119.914 -0.774 0.000 2.487 230 V HA 0.353 4.471 4.120 -0.004 0.000 0.298 230 V C -2.267 173.340 176.094 -0.812 0.000 1.028 230 V CA -2.222 59.667 62.300 -0.685 0.000 0.860 230 V CB 1.546 33.073 31.823 -0.494 0.000 0.991 230 V HN 0.715 nan 8.190 nan 0.000 0.427 231 P HA 0.215 nan 4.420 nan 0.000 0.271 231 P C -2.158 175.036 177.300 -0.177 0.000 1.216 231 P CA -1.315 61.672 63.100 -0.188 0.000 0.776 231 P CB 0.366 32.048 31.700 -0.030 0.000 0.881 232 P HA -0.196 nan 4.420 nan 0.000 0.218 232 P C 1.069 178.240 177.300 -0.215 0.000 1.148 232 P CA 1.456 64.356 63.100 -0.332 0.000 0.822 232 P CB -0.199 31.242 31.700 -0.432 0.000 0.784 233 D N -0.621 119.691 120.400 -0.147 0.000 2.117 233 D HA -0.107 4.531 4.640 -0.004 0.000 0.197 233 D C 1.814 178.041 176.300 -0.122 0.000 0.987 233 D CA 1.143 55.075 54.000 -0.113 0.000 0.829 233 D CB -1.053 39.706 40.800 -0.069 0.000 0.961 233 D HN 0.039 nan 8.370 nan 0.000 0.460 234 V N 1.055 120.879 119.914 -0.150 0.000 2.343 234 V HA -0.220 3.898 4.120 -0.004 0.000 0.247 234 V C 2.694 178.666 176.094 -0.204 0.000 1.051 234 V CA 1.246 63.437 62.300 -0.181 0.000 1.036 234 V CB -0.681 30.960 31.823 -0.303 0.000 0.654 234 V HN 0.122 nan 8.190 nan 0.000 0.451 235 L N 0.037 121.125 121.223 -0.224 0.000 1.989 235 L HA -0.176 4.162 4.340 -0.004 0.000 0.211 235 L C 2.172 178.950 176.870 -0.154 0.000 1.071 235 L CA 2.071 56.800 54.840 -0.186 0.000 0.749 235 L CB -0.485 41.492 42.059 -0.136 0.000 0.890 235 L HN 0.223 nan 8.230 nan 0.000 0.431 236 I N -0.932 119.551 120.570 -0.145 0.000 2.252 236 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 236 I C 2.484 178.535 176.117 -0.111 0.000 1.102 236 I CA 1.442 62.668 61.300 -0.123 0.000 1.385 236 I CB -0.428 37.503 38.000 -0.115 0.000 1.064 236 I HN 0.453 nan 8.210 nan 0.000 0.414 237 S N 0.533 116.171 115.700 -0.103 0.000 2.388 237 S HA -0.003 4.465 4.470 -0.004 0.000 0.223 237 S C 2.055 176.605 174.600 -0.084 0.000 1.034 237 S CA 0.411 58.561 58.200 -0.083 0.000 0.963 237 S CB -0.143 63.017 63.200 -0.066 0.000 0.827 237 S HN 0.359 nan 8.310 nan 0.000 0.481 238 R N -0.104 120.339 120.500 -0.095 0.000 2.191 238 R HA 0.502 4.840 4.340 -0.004 0.000 0.196 238 R C 2.048 178.283 176.300 -0.109 0.000 0.991 238 R CA 0.479 56.530 56.100 -0.081 0.000 1.075 238 R CB -0.075 30.193 30.300 -0.053 0.000 1.040 238 R HN 0.344 nan 8.270 nan 0.000 0.526 239 I N 0.408 120.891 120.570 -0.146 0.000 2.512 239 I HA -0.106 4.062 4.170 -0.004 0.000 0.247 239 I C 1.937 177.906 176.117 -0.247 0.000 1.094 239 I CA 0.748 61.934 61.300 -0.191 0.000 1.427 239 I CB -0.033 37.843 38.000 -0.206 0.000 1.149 239 I HN 0.041 nan 8.210 nan 0.000 0.438 240 L N 1.054 122.141 121.223 -0.227 0.000 2.042 240 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 240 L C -0.389 176.307 176.870 -0.291 0.000 1.076 240 L CA 1.746 56.421 54.840 -0.274 0.000 0.749 240 L CB -1.849 40.090 42.059 -0.201 0.000 0.893 240 L HN 0.186 nan 8.230 nan 0.000 0.432 241 P HA -0.152 nan 4.420 nan 0.000 0.219 241 P C 1.318 178.514 177.300 -0.174 0.000 1.146 241 P CA 1.164 64.161 63.100 -0.171 0.000 0.808 241 P CB 0.084 31.713 31.700 -0.118 0.000 0.779 242 E N -0.393 119.694 120.200 -0.188 0.000 2.042 242 E HA -0.044 4.304 4.350 -0.004 0.000 0.189 242 E C 2.059 178.535 176.600 -0.207 0.000 0.974 242 E CA 0.842 57.150 56.400 -0.154 0.000 0.806 242 E CB -0.715 28.905 29.700 -0.133 0.000 0.769 242 E HN 0.350 nan 8.360 nan 0.000 0.451 243 I N -1.190 119.139 120.570 -0.401 0.000 2.676 243 I HA -0.074 4.093 4.170 -0.004 0.000 0.259 243 I C 1.815 177.678 176.117 -0.423 0.000 1.194 243 I CA 1.079 62.015 61.300 -0.608 0.000 1.473 243 I CB -0.088 37.108 38.000 -1.341 0.000 1.096 243 I HN -0.153 nan 8.210 nan 0.000 0.443 244 K N 1.472 121.526 120.400 -0.577 0.000 2.439 244 K HA 0.001 4.319 4.320 -0.004 0.000 0.197 244 K C 1.806 178.265 176.600 -0.235 0.000 1.041 244 K CA 0.708 56.569 56.287 -0.709 0.000 0.970 244 K CB 0.026 32.117 32.500 -0.681 0.000 0.773 244 K HN 0.411 nan 8.250 nan 0.000 0.479 245 K N 0.393 120.728 120.400 -0.109 0.000 2.283 245 K HA -0.026 4.292 4.320 -0.004 0.000 0.202 245 K C 0.933 177.587 176.600 0.090 0.000 1.048 245 K CA 0.296 56.582 56.287 -0.003 0.000 0.948 245 K CB 0.094 32.597 32.500 0.005 0.000 0.742 245 K HN -0.056 nan 8.250 nan 0.000 0.458 246 S N 1.697 117.516 115.700 0.198 0.000 2.549 246 S HA 0.086 4.553 4.470 -0.004 0.000 0.279 246 S C -1.608 173.127 174.600 0.226 0.000 1.321 246 S CA -1.579 56.777 58.200 0.261 0.000 1.054 246 S CB 0.820 64.290 63.200 0.451 0.000 0.899 246 S HN -0.028 nan 8.310 nan 0.000 0.497 247 P HA -0.004 nan 4.420 nan 0.000 0.226 247 P C 0.509 177.899 177.300 0.150 0.000 1.153 247 P CA 0.941 64.121 63.100 0.134 0.000 0.777 247 P CB 0.117 31.870 31.700 0.088 0.000 0.794 248 K N -1.325 119.168 120.400 0.155 0.000 2.426 248 K HA -0.019 4.299 4.320 -0.004 0.000 0.193 248 K C 0.554 177.261 176.600 0.177 0.000 1.028 248 K CA -0.359 56.003 56.287 0.124 0.000 1.047 248 K CB -0.314 32.213 32.500 0.045 0.000 0.821 248 K HN 0.152 nan 8.250 nan 0.000 0.513 249 Y N 0.788 121.198 120.300 0.184 0.000 2.721 249 Y HA -0.024 4.524 4.550 -0.004 0.000 0.329 249 Y C 1.149 177.037 175.900 -0.020 0.000 1.211 249 Y CA 0.324 58.553 58.100 0.216 0.000 1.512 249 Y CB 0.797 39.386 38.460 0.214 0.000 1.249 249 Y HN 0.034 nan 8.280 nan 0.000 0.549 250 G N 2.738 110.960 108.800 -0.964 0.000 2.848 250 G HA2 0.468 4.426 3.960 -0.004 0.000 0.213 250 G HA3 0.468 4.426 3.960 -0.004 0.000 0.213 250 G C 0.428 174.401 174.900 -1.545 0.000 1.101 250 G CA 0.340 44.679 45.100 -1.268 0.000 0.778 250 G HN 1.367 nan 8.290 nan 0.000 0.536 251 G N -1.256 106.428 108.800 -1.860 0.000 2.250 251 G HA2 0.243 4.200 3.960 -0.004 0.000 0.252 251 G HA3 0.243 4.200 3.960 -0.004 0.000 0.252 251 G C -1.575 173.274 174.900 -0.084 0.000 1.325 251 G CA -0.124 44.517 45.100 -0.765 0.000 1.091 251 G HN 0.732 nan 8.290 nan 0.000 0.476 252 V N 1.604 121.719 119.914 0.334 0.000 2.735 252 V HA 0.795 4.913 4.120 -0.004 0.000 0.310 252 V C 0.125 176.479 176.094 0.433 0.000 1.061 252 V CA -0.699 61.839 62.300 0.397 0.000 0.913 252 V CB 1.837 33.840 31.823 0.300 0.000 1.005 252 V HN 0.942 nan 8.190 nan 0.000 0.428 253 M N 5.515 125.347 119.600 0.386 0.000 2.436 253 M HA 0.655 5.133 4.480 -0.004 0.000 0.331 253 M C -1.964 174.472 176.300 0.225 0.000 1.135 253 M CA -0.481 54.942 55.300 0.204 0.000 0.987 253 M CB 1.488 34.194 32.600 0.176 0.000 1.687 253 M HN 0.563 nan 8.290 nan 0.000 0.445 254 L N 4.475 125.791 121.223 0.154 0.000 2.362 254 L HA 0.508 4.846 4.340 -0.004 0.000 0.275 254 L C -1.129 175.851 176.870 0.183 0.000 0.998 254 L CA -0.602 54.325 54.840 0.145 0.000 0.820 254 L CB 2.199 44.326 42.059 0.113 0.000 1.270 254 L HN 0.709 nan 8.230 nan 0.000 0.415 255 W N 4.675 125.979 121.300 0.006 0.000 2.291 255 W HA 0.574 5.232 4.660 -0.003 0.000 0.312 255 W C -0.592 175.937 176.519 0.016 0.000 1.061 255 W CA -0.281 57.066 57.345 0.003 0.000 1.296 255 W CB 1.761 31.157 29.460 -0.106 0.000 1.223 255 W HN 0.694 nan 8.180 nan 0.000 0.421 256 S N 3.809 119.243 115.700 -0.443 0.000 2.720 256 S HA 0.303 4.770 4.470 -0.004 0.000 0.287 256 S C 0.691 175.149 174.600 -0.236 0.000 1.168 256 S CA -0.723 57.128 58.200 -0.583 0.000 0.832 256 S CB 2.190 64.645 63.200 -1.242 0.000 1.166 256 S HN 0.375 nan 8.310 nan 0.000 0.493 257 K N 0.456 120.736 120.400 -0.200 0.000 2.059 257 K HA -0.110 4.208 4.320 -0.004 0.000 0.212 257 K C 1.657 178.233 176.600 -0.038 0.000 1.050 257 K CA 2.150 58.396 56.287 -0.069 0.000 0.927 257 K CB -1.111 31.415 32.500 0.045 0.000 0.714 257 K HN 0.584 nan 8.250 nan 0.000 0.447 258 F N 0.148 119.952 119.950 -0.244 0.000 2.065 258 F HA -0.232 4.293 4.527 -0.004 0.000 0.298 258 F C 1.708 177.265 175.800 -0.404 0.000 1.112 258 F CA 1.833 59.626 58.000 -0.346 0.000 1.212 258 F CB -0.757 37.938 39.000 -0.508 0.000 0.975 258 F HN 0.108 nan 8.300 nan 0.000 0.476 259 Y N 0.183 120.329 120.300 -0.256 0.000 2.293 259 Y HA -0.168 4.380 4.550 -0.004 0.000 0.291 259 Y C 2.429 178.212 175.900 -0.196 0.000 1.137 259 Y CA 1.563 59.493 58.100 -0.283 0.000 1.202 259 Y CB -1.107 37.262 38.460 -0.151 0.000 0.990 259 Y HN 0.137 nan 8.280 nan 0.000 0.537 260 D N 0.113 120.513 120.400 -0.001 0.000 2.123 260 D HA -0.178 4.460 4.640 -0.004 0.000 0.196 260 D C 1.562 177.875 176.300 0.021 0.000 0.992 260 D CA 1.609 55.654 54.000 0.076 0.000 0.833 260 D CB -0.169 40.716 40.800 0.142 0.000 0.954 260 D HN 0.209 nan 8.370 nan 0.000 0.455 261 D N -0.007 120.350 120.400 -0.071 0.000 2.104 261 D HA -0.128 4.510 4.640 -0.004 0.000 0.194 261 D C 2.066 178.282 176.300 -0.138 0.000 0.994 261 D CA 0.952 54.895 54.000 -0.096 0.000 0.830 261 D CB -0.122 40.589 40.800 -0.149 0.000 0.959 261 D HN 0.303 nan 8.370 nan 0.000 0.452 262 K N -0.122 120.124 120.400 -0.256 0.000 2.097 262 K HA -0.085 4.233 4.320 -0.004 0.000 0.205 262 K C 1.613 178.163 176.600 -0.083 0.000 1.050 262 K CA 0.882 57.036 56.287 -0.221 0.000 0.938 262 K CB 0.038 32.326 32.500 -0.352 0.000 0.718 262 K HN -0.030 nan 8.250 nan 0.000 0.442 263 N N -0.690 117.997 118.700 -0.021 0.000 2.282 263 N HA 0.020 4.758 4.740 -0.004 0.000 0.185 263 N C 0.181 175.748 175.510 0.095 0.000 1.099 263 N CA 0.708 53.791 53.050 0.056 0.000 0.878 263 N CB 0.914 39.465 38.487 0.107 0.000 0.993 263 N HN 0.196 nan 8.380 nan 0.000 0.481 264 G N 0.453 109.297 108.800 0.073 0.000 2.273 264 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.280 264 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.280 264 G C 0.434 175.394 174.900 0.101 0.000 1.047 264 G CA 0.714 45.852 45.100 0.063 0.000 0.869 264 G HN 0.490 nan 8.290 nan 0.000 0.502 265 Y N 1.484 121.818 120.300 0.055 0.000 2.153 265 Y HA -0.110 4.438 4.550 -0.004 0.000 0.289 265 Y C 2.981 178.915 175.900 0.058 0.000 1.127 265 Y CA 2.773 60.919 58.100 0.076 0.000 1.131 265 Y CB -0.256 38.276 38.460 0.119 0.000 0.995 265 Y HN 0.600 nan 8.280 nan 0.000 0.505 266 S N -1.515 114.317 115.700 0.221 0.000 2.382 266 S HA -0.193 4.274 4.470 -0.004 0.000 0.228 266 S C 2.159 176.754 174.600 -0.008 0.000 1.027 266 S CA 1.377 59.649 58.200 0.119 0.000 0.991 266 S CB -0.883 62.415 63.200 0.163 0.000 0.823 266 S HN 0.378 nan 8.310 nan 0.000 0.469 267 S N 2.080 117.768 115.700 -0.019 0.000 2.370 267 S HA -0.083 4.384 4.470 -0.004 0.000 0.226 267 S C 2.189 176.747 174.600 -0.069 0.000 1.033 267 S CA 1.568 59.738 58.200 -0.051 0.000 1.011 267 S CB -0.582 62.596 63.200 -0.037 0.000 0.852 267 S HN 0.735 nan 8.310 nan 0.000 0.457 268 S N 1.420 117.062 115.700 -0.098 0.000 2.428 268 S HA 0.063 4.531 4.470 -0.004 0.000 0.230 268 S C 1.751 176.257 174.600 -0.157 0.000 1.014 268 S CA 1.058 59.175 58.200 -0.138 0.000 0.957 268 S CB -0.320 62.766 63.200 -0.191 0.000 0.784 268 S HN 0.787 nan 8.310 nan 0.000 0.499 269 I N -1.833 118.639 120.570 -0.163 0.000 4.057 269 I HA 0.320 4.488 4.170 -0.004 0.000 0.334 269 I C 1.682 177.767 176.117 -0.052 0.000 1.308 269 I CA -0.122 61.100 61.300 -0.130 0.000 1.125 269 I CB -0.074 37.827 38.000 -0.166 0.000 1.034 269 I HN 0.016 nan 8.210 nan 0.000 0.401 270 L N 2.270 123.468 121.223 -0.042 0.000 2.021 270 L HA -0.241 4.097 4.340 -0.004 0.000 0.215 270 L C 1.809 178.674 176.870 -0.009 0.000 1.074 270 L CA 2.156 56.984 54.840 -0.020 0.000 0.760 270 L CB -0.749 41.282 42.059 -0.048 0.000 0.889 270 L HN 0.297 nan 8.230 nan 0.000 0.433 271 D N -1.633 118.753 120.400 -0.024 0.000 2.317 271 D HA -0.036 4.601 4.640 -0.004 0.000 0.211 271 D C 2.170 178.464 176.300 -0.010 0.000 0.966 271 D CA 0.964 54.954 54.000 -0.016 0.000 0.876 271 D CB 0.209 40.994 40.800 -0.026 0.000 0.927 271 D HN 0.337 nan 8.370 nan 0.000 0.519 272 S N -0.091 115.598 115.700 -0.018 0.000 2.470 272 S HA 0.032 4.499 4.470 -0.004 0.000 0.225 272 S C 1.263 175.867 174.600 0.007 0.000 1.006 272 S CA -0.107 58.078 58.200 -0.025 0.000 0.934 272 S CB 0.647 63.815 63.200 -0.052 0.000 0.778 272 S HN 0.005 nan 8.310 nan 0.000 0.517 273 V N 0.000 119.948 119.914 0.056 0.000 2.409 273 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 273 V CA 0.000 62.393 62.300 0.155 0.000 1.235 273 V CB 0.000 31.923 31.823 0.167 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556