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 1vbe_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEFIRDD EANPVDQPTE DATA SEQUENCE PDVATCRFYT LDTVMWGKES KGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AIPEYCLAGD SDKQRYTSYA NANPGERGGK DATA SEQUENCE FYSQFNKDNA VTSPKREFCP VDYLLGCGVL LGNAFVYPHQ IINLRTNNSA DATA SEQUENCE TIVLPYVNAL AIDSMVKHNN WGIAILPLSP LDFAQDSSVE IPITVTIAPM DATA SEQUENCE CSEFNGLRNV TAPKFQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.677 177.584 0.155 0.000 1.274 6 A CA 0.000 52.119 52.037 0.137 0.000 0.836 6 A CB 0.000 19.064 19.000 0.107 0.000 0.831 7 C N -1.726 117.606 119.300 0.053 0.000 5.885 7 C HA -0.157 4.303 4.460 -0.000 0.000 0.328 7 C C 1.826 176.695 174.990 -0.201 0.000 2.433 7 C CA 2.169 61.138 59.018 -0.082 0.000 2.197 7 C CB -1.329 26.327 27.740 -0.139 0.000 3.236 7 C HN 2.856 nan 8.230 nan 0.000 0.260 8 G N -2.367 106.217 108.800 -0.360 0.000 4.820 8 G HA2 0.359 4.319 3.960 -0.000 0.000 0.223 8 G HA3 0.359 4.319 3.960 -0.000 0.000 0.223 8 G C -0.497 174.213 174.900 -0.317 0.000 1.029 8 G CA -0.145 44.789 45.100 -0.277 0.000 1.144 8 G HN 0.516 nan 8.290 nan 0.000 0.618 9 Y N 1.417 121.712 120.300 -0.007 0.000 2.397 9 Y HA 0.616 5.166 4.550 -0.000 0.000 0.335 9 Y C 0.944 176.840 175.900 -0.007 0.000 1.213 9 Y CA 0.304 58.399 58.100 -0.008 0.000 1.391 9 Y CB 1.660 40.115 38.460 -0.009 0.000 1.293 9 Y HN 0.184 nan 8.280 nan 0.000 0.557 10 S N 0.496 116.285 115.700 0.149 0.000 2.564 10 S HA 0.276 4.746 4.470 -0.000 0.000 0.274 10 S C 0.176 174.812 174.600 0.060 0.000 1.124 10 S CA -0.817 57.429 58.200 0.076 0.000 0.869 10 S CB 1.382 64.603 63.200 0.035 0.000 1.105 10 S HN 0.658 nan 8.310 nan 0.000 0.472 11 D N 1.598 122.022 120.400 0.041 0.000 2.221 11 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 11 D C 1.793 178.107 176.300 0.023 0.000 0.982 11 D CA 1.221 55.238 54.000 0.029 0.000 0.857 11 D CB 0.120 40.932 40.800 0.020 0.000 0.934 11 D HN 0.559 nan 8.370 nan 0.000 0.475 12 R N -0.695 119.818 120.500 0.021 0.000 2.173 12 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 12 R C 0.261 176.571 176.300 0.016 0.000 1.035 12 R CA 0.282 56.391 56.100 0.014 0.000 1.004 12 R CB 0.609 30.914 30.300 0.008 0.000 0.917 12 R HN -0.025 nan 8.270 nan 0.000 0.462 13 V N 3.138 123.066 119.914 0.024 0.000 2.328 13 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 13 V C -0.346 175.767 176.094 0.032 0.000 1.021 13 V CA -0.437 61.877 62.300 0.023 0.000 0.838 13 V CB 1.302 33.137 31.823 0.020 0.000 0.999 13 V HN 0.108 nan 8.190 nan 0.000 0.447 14 L N 4.141 125.372 121.223 0.014 0.000 2.371 14 L HA 0.688 5.028 4.340 -0.000 0.000 0.262 14 L C -0.613 176.244 176.870 -0.021 0.000 1.006 14 L CA -0.625 54.218 54.840 0.006 0.000 0.818 14 L CB 2.488 44.546 42.059 -0.002 0.000 1.354 14 L HN 0.565 nan 8.230 nan 0.000 0.415 15 Q N 2.213 122.005 119.800 -0.014 0.000 2.321 15 Q HA 0.643 4.983 4.340 -0.000 0.000 0.270 15 Q C -1.907 174.082 176.000 -0.018 0.000 1.032 15 Q CA -0.588 55.197 55.803 -0.030 0.000 0.784 15 Q CB 2.158 30.892 28.738 -0.007 0.000 1.264 15 Q HN 0.566 nan 8.270 nan 0.000 0.448 16 L N 3.042 124.240 121.223 -0.041 0.000 2.325 16 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 16 L C -0.704 176.253 176.870 0.146 0.000 1.004 16 L CA -0.571 54.302 54.840 0.055 0.000 0.823 16 L CB 2.142 44.225 42.059 0.040 0.000 1.236 16 L HN 0.588 nan 8.230 nan 0.000 0.415 17 T N 4.655 119.296 114.554 0.144 0.000 2.847 17 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 17 T C -0.470 174.268 174.700 0.063 0.000 0.998 17 T CA -0.357 61.819 62.100 0.127 0.000 0.967 17 T CB 1.266 70.168 68.868 0.056 0.000 0.954 17 T HN 0.292 nan 8.240 nan 0.000 0.441 18 L N 2.724 123.950 121.223 0.004 0.000 2.409 18 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 18 L C 1.095 177.881 176.870 -0.140 0.000 0.980 18 L CA -0.421 54.320 54.840 -0.166 0.000 0.826 18 L CB 1.616 43.382 42.059 -0.488 0.000 1.268 18 L HN 0.926 nan 8.230 nan 0.000 0.407 19 G N 3.181 111.923 108.800 -0.096 0.000 2.611 19 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.301 19 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.301 19 G C 0.429 175.305 174.900 -0.040 0.000 1.233 19 G CA 0.637 45.695 45.100 -0.069 0.000 0.993 19 G HN 0.923 nan 8.290 nan 0.000 0.553 20 N N 1.107 119.783 118.700 -0.039 0.000 2.327 20 N HA 0.308 5.048 4.740 -0.000 0.000 0.231 20 N C 0.284 175.793 175.510 -0.002 0.000 1.130 20 N CA 0.867 53.908 53.050 -0.016 0.000 0.845 20 N CB 0.162 38.641 38.487 -0.013 0.000 1.073 20 N HN 1.212 nan 8.380 nan 0.000 0.496 21 S N -1.323 114.388 115.700 0.019 0.000 2.502 21 S HA 0.617 5.087 4.470 -0.000 0.000 0.304 21 S C -0.624 174.076 174.600 0.165 0.000 1.097 21 S CA -0.579 57.677 58.200 0.094 0.000 1.045 21 S CB 1.860 65.163 63.200 0.171 0.000 1.019 21 S HN 0.038 nan 8.310 nan 0.000 0.481 22 T N 3.601 118.202 114.554 0.079 0.000 2.848 22 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 22 T C -0.512 174.132 174.700 -0.094 0.000 0.995 22 T CA -0.458 61.659 62.100 0.028 0.000 0.970 22 T CB 0.638 69.509 68.868 0.006 0.000 0.976 22 T HN 0.671 nan 8.240 nan 0.000 0.441 23 I N 3.485 123.932 120.570 -0.204 0.000 2.404 23 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 23 I C 0.628 176.613 176.117 -0.220 0.000 0.992 23 I CA -0.752 60.350 61.300 -0.330 0.000 1.149 23 I CB 1.887 39.465 38.000 -0.704 0.000 1.315 23 I HN 0.634 nan 8.210 nan 0.000 0.446 24 T N 1.016 115.476 114.554 -0.156 0.000 2.855 24 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 24 T C -0.384 174.269 174.700 -0.078 0.000 1.007 24 T CA -0.713 61.328 62.100 -0.098 0.000 1.009 24 T CB 1.916 70.750 68.868 -0.057 0.000 0.983 24 T HN 0.584 nan 8.240 nan 0.000 0.455 25 T N 1.799 116.324 114.554 -0.049 0.000 3.011 25 T HA 0.319 4.669 4.350 -0.000 0.000 0.303 25 T C 0.388 175.085 174.700 -0.004 0.000 0.997 25 T CA -0.594 61.501 62.100 -0.008 0.000 1.007 25 T CB 1.683 70.577 68.868 0.043 0.000 1.017 25 T HN 0.715 nan 8.240 nan 0.000 0.443 26 Q N 2.368 122.165 119.800 -0.005 0.000 2.424 26 Q HA 0.176 4.516 4.340 -0.000 0.000 0.204 26 Q C 0.041 176.040 176.000 -0.002 0.000 0.933 26 Q CA 0.582 56.382 55.803 -0.005 0.000 0.929 26 Q CB 0.583 29.315 28.738 -0.011 0.000 1.037 26 Q HN 0.692 nan 8.270 nan 0.000 0.511 27 E N 0.450 120.649 120.200 -0.001 0.000 3.898 27 E HA 0.377 4.727 4.350 -0.000 0.000 0.219 27 E C -1.258 175.342 176.600 -0.000 0.000 1.207 27 E CA -0.374 56.024 56.400 -0.002 0.000 1.240 27 E CB 1.280 30.976 29.700 -0.008 0.000 1.239 27 E HN 0.137 nan 8.360 nan 0.000 0.422 28 A N 0.800 123.624 122.820 0.007 0.000 2.269 28 A HA 0.779 5.099 4.320 -0.000 0.000 0.319 28 A C 0.169 177.754 177.584 0.001 0.000 1.110 28 A CA -0.441 51.601 52.037 0.008 0.000 0.847 28 A CB 0.970 19.985 19.000 0.024 0.000 1.161 28 A HN 0.391 nan 8.150 nan 0.000 0.497 29 A N 2.184 125.000 122.820 -0.007 0.000 3.150 29 A HA 0.544 4.864 4.320 -0.000 0.000 0.328 29 A C 0.468 178.046 177.584 -0.010 0.000 1.104 29 A CA -0.311 51.721 52.037 -0.008 0.000 0.937 29 A CB -0.937 18.055 19.000 -0.013 0.000 1.073 29 A HN 1.139 nan 8.150 nan 0.000 0.497 30 N N 0.147 118.847 118.700 0.000 0.000 5.925 30 N HA -0.201 4.539 4.740 -0.000 0.000 0.361 30 N C -0.150 175.359 175.510 -0.002 0.000 0.922 30 N CA 1.465 54.516 53.050 0.003 0.000 1.177 30 N CB -0.633 37.853 38.487 -0.001 0.000 0.806 30 N HN 1.257 nan 8.380 nan 0.000 0.456 31 S N -1.367 114.334 115.700 0.002 0.000 2.546 31 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 31 S C -0.708 173.878 174.600 -0.023 0.000 1.121 31 S CA -0.824 57.371 58.200 -0.009 0.000 0.887 31 S CB 2.090 65.304 63.200 0.022 0.000 1.094 31 S HN 0.483 nan 8.310 nan 0.000 0.474 32 V N 2.045 121.917 119.914 -0.070 0.000 2.481 32 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 32 V C -0.462 175.569 176.094 -0.105 0.000 1.042 32 V CA -0.600 61.643 62.300 -0.096 0.000 0.928 32 V CB 1.598 33.321 31.823 -0.165 0.000 0.986 32 V HN 0.811 nan 8.190 nan 0.000 0.462 33 V N 4.751 124.627 119.914 -0.064 0.000 2.294 33 V HA 0.476 4.596 4.120 -0.000 0.000 0.272 33 V C 0.695 176.734 176.094 -0.091 0.000 1.027 33 V CA -0.810 61.441 62.300 -0.081 0.000 0.823 33 V CB 1.178 33.050 31.823 0.082 0.000 1.030 33 V HN 1.003 nan 8.190 nan 0.000 0.457 34 A N 4.495 127.204 122.820 -0.186 0.000 2.573 34 A HA 0.264 4.584 4.320 -0.000 0.000 0.250 34 A C 0.499 178.057 177.584 -0.043 0.000 1.049 34 A CA 0.395 52.289 52.037 -0.238 0.000 0.767 34 A CB -0.857 17.955 19.000 -0.314 0.000 0.965 34 A HN 1.085 nan 8.150 nan 0.000 0.514 35 Y N 0.346 120.714 120.300 0.113 0.000 4.604 35 Y HA -0.283 4.267 4.550 -0.000 0.000 0.230 35 Y C 1.698 177.654 175.900 0.094 0.000 1.066 35 Y CA 1.464 59.632 58.100 0.115 0.000 1.990 35 Y CB -1.794 36.751 38.460 0.142 0.000 1.619 35 Y HN 2.195 nan 8.280 nan 0.000 0.649 36 G N -0.536 108.374 108.800 0.184 0.000 2.153 36 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.252 36 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.252 36 G C 0.170 175.178 174.900 0.180 0.000 0.994 36 G CA 0.225 45.420 45.100 0.158 0.000 0.698 36 G HN 0.333 nan 8.290 nan 0.000 0.521 37 R N -0.472 120.142 120.500 0.190 0.000 2.360 37 R HA 0.243 4.583 4.340 -0.000 0.000 0.318 37 R C -0.106 176.293 176.300 0.165 0.000 0.950 37 R CA -0.831 55.385 56.100 0.193 0.000 0.837 37 R CB 0.904 31.321 30.300 0.196 0.000 1.165 37 R HN 0.333 nan 8.270 nan 0.000 0.458 38 W N 5.469 126.793 121.300 0.039 0.000 2.190 38 W HA 0.168 4.828 4.660 0.000 0.000 0.330 38 W C -1.984 174.537 176.519 0.003 0.000 1.299 38 W CA -1.498 55.852 57.345 0.008 0.000 1.215 38 W CB 0.848 30.305 29.460 -0.004 0.000 1.147 38 W HN 0.295 nan 8.180 nan 0.000 0.563 39 P HA -0.083 nan 4.420 nan 0.000 0.262 39 P C -0.989 176.320 177.300 0.015 0.000 1.182 39 P CA 0.937 63.965 63.100 -0.120 0.000 0.761 39 P CB 0.415 31.945 31.700 -0.284 0.000 0.795 40 E N 1.749 121.927 120.200 -0.037 0.000 2.393 40 E HA 0.523 4.873 4.350 -0.000 0.000 0.273 40 E C -1.141 175.388 176.600 -0.118 0.000 0.918 40 E CA -0.926 55.464 56.400 -0.018 0.000 0.773 40 E CB 0.840 30.594 29.700 0.090 0.000 1.275 40 E HN 0.065 nan 8.360 nan 0.000 0.451 41 F N 0.898 120.841 119.950 -0.011 0.000 2.406 41 F HA 0.297 4.824 4.527 -0.000 0.000 0.327 41 F C 0.866 176.638 175.800 -0.046 0.000 1.153 41 F CA -0.598 57.370 58.000 -0.052 0.000 1.218 41 F CB 0.586 39.555 39.000 -0.050 0.000 1.215 41 F HN 0.333 nan 8.300 nan 0.000 0.570 42 I N 3.619 124.281 120.570 0.154 0.000 2.752 42 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 42 I C 0.338 176.495 176.117 0.067 0.000 1.180 42 I CA 0.299 61.638 61.300 0.066 0.000 1.404 42 I CB -0.103 37.903 38.000 0.010 0.000 1.389 42 I HN 0.411 nan 8.210 nan 0.000 0.549 43 R N 5.315 125.849 120.500 0.057 0.000 2.490 43 R HA 0.066 4.406 4.340 -0.000 0.000 0.280 43 R C 0.589 176.903 176.300 0.023 0.000 1.077 43 R CA -0.772 55.352 56.100 0.041 0.000 1.065 43 R CB 0.623 30.948 30.300 0.042 0.000 1.003 43 R HN 0.526 nan 8.270 nan 0.000 0.470 44 D N 1.880 122.288 120.400 0.012 0.000 2.191 44 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 44 D C 1.218 177.525 176.300 0.012 0.000 1.003 44 D CA 1.717 55.721 54.000 0.007 0.000 0.867 44 D CB -0.113 40.688 40.800 0.002 0.000 0.926 44 D HN 0.651 nan 8.370 nan 0.000 0.450 45 D N 0.033 120.442 120.400 0.015 0.000 2.349 45 D HA -0.092 4.548 4.640 -0.000 0.000 0.224 45 D C 0.855 177.167 176.300 0.020 0.000 1.029 45 D CA 0.420 54.429 54.000 0.016 0.000 0.879 45 D CB -0.114 40.696 40.800 0.016 0.000 0.906 45 D HN 0.275 nan 8.370 nan 0.000 0.528 46 E N -0.516 119.697 120.200 0.022 0.000 2.641 46 E HA 0.287 4.637 4.350 -0.000 0.000 0.224 46 E C 0.166 176.779 176.600 0.022 0.000 0.951 46 E CA -0.333 56.082 56.400 0.025 0.000 1.102 46 E CB 1.292 31.012 29.700 0.033 0.000 1.091 46 E HN 0.245 nan 8.360 nan 0.000 0.507 47 A N 1.324 124.154 122.820 0.016 0.000 2.445 47 A HA 0.112 4.432 4.320 -0.000 0.000 0.242 47 A C 0.583 178.175 177.584 0.014 0.000 1.075 47 A CA 0.186 52.230 52.037 0.011 0.000 0.777 47 A CB 0.373 19.377 19.000 0.007 0.000 1.013 47 A HN 0.263 nan 8.150 nan 0.000 0.493 48 N N 0.405 119.112 118.700 0.011 0.000 2.663 48 N HA 0.109 4.849 4.740 -0.000 0.000 0.250 48 N C -1.961 173.564 175.510 0.024 0.000 1.043 48 N CA -0.148 52.914 53.050 0.020 0.000 0.929 48 N CB 0.228 38.728 38.487 0.022 0.000 1.665 48 N HN 0.529 nan 8.380 nan 0.000 0.484 49 P HA 0.073 nan 4.420 nan 0.000 0.276 49 P C 0.952 178.271 177.300 0.033 0.000 1.253 49 P CA 0.012 63.135 63.100 0.037 0.000 0.766 49 P CB 1.361 33.081 31.700 0.033 0.000 0.845 50 V N -0.243 119.694 119.914 0.039 0.000 3.141 50 V HA -0.054 4.066 4.120 -0.000 0.000 0.265 50 V C 0.622 176.734 176.094 0.030 0.000 1.126 50 V CA 0.586 62.904 62.300 0.031 0.000 1.141 50 V CB -1.230 30.611 31.823 0.030 0.000 0.743 50 V HN 0.541 nan 8.190 nan 0.000 0.492 51 D N 0.833 121.258 120.400 0.042 0.000 2.304 51 D HA 0.123 4.763 4.640 -0.000 0.000 0.250 51 D C 0.199 176.520 176.300 0.035 0.000 1.107 51 D CA -0.544 53.483 54.000 0.045 0.000 0.885 51 D CB 1.289 42.131 40.800 0.069 0.000 1.192 51 D HN 0.323 nan 8.370 nan 0.000 0.436 52 Q N 2.565 122.382 119.800 0.029 0.000 2.339 52 Q HA 0.097 4.437 4.340 -0.000 0.000 0.308 52 Q C -2.248 173.767 176.000 0.025 0.000 1.097 52 Q CA -0.562 55.251 55.803 0.017 0.000 1.007 52 Q CB 0.196 28.943 28.738 0.014 0.000 1.051 52 Q HN 0.303 nan 8.270 nan 0.000 0.381 53 P HA 0.152 nan 4.420 nan 0.000 0.274 53 P C -0.951 176.363 177.300 0.025 0.000 1.237 53 P CA -0.369 62.736 63.100 0.008 0.000 0.793 53 P CB 0.714 32.399 31.700 -0.024 0.000 0.977 54 T N 1.357 115.940 114.554 0.048 0.000 2.743 54 T HA 0.253 4.603 4.350 -0.000 0.000 0.293 54 T C -0.056 174.727 174.700 0.139 0.000 0.945 54 T CA -0.350 61.807 62.100 0.096 0.000 1.030 54 T CB 0.197 69.140 68.868 0.125 0.000 0.912 54 T HN 0.310 nan 8.240 nan 0.000 0.483 55 E N 3.808 124.074 120.200 0.110 0.000 2.376 55 E HA 0.188 4.538 4.350 -0.000 0.000 0.236 55 E C -1.641 175.058 176.600 0.165 0.000 0.962 55 E CA -1.908 54.583 56.400 0.152 0.000 0.768 55 E CB 1.107 30.829 29.700 0.037 0.000 1.236 55 E HN 0.399 nan 8.360 nan 0.000 0.431 56 P HA -0.106 nan 4.420 nan 0.000 0.226 56 P C 0.239 177.628 177.300 0.148 0.000 1.153 56 P CA 0.674 63.878 63.100 0.173 0.000 0.777 56 P CB 0.302 32.121 31.700 0.199 0.000 0.794 57 D N -0.933 119.568 120.400 0.168 0.000 3.608 57 D HA -0.267 4.373 4.640 -0.000 0.000 0.152 57 D C 1.338 177.692 176.300 0.090 0.000 0.971 57 D CA 2.783 56.861 54.000 0.130 0.000 1.072 57 D CB -1.011 39.849 40.800 0.100 0.000 0.507 57 D HN -0.042 nan 8.370 nan 0.000 0.520 58 V N -2.190 117.756 119.914 0.054 0.000 2.439 58 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 58 V C 2.270 178.383 176.094 0.030 0.000 1.074 58 V CA 3.132 65.445 62.300 0.021 0.000 1.076 58 V CB -1.597 30.233 31.823 0.011 0.000 0.664 58 V HN 0.674 nan 8.190 nan 0.000 0.461 59 A N 1.033 123.895 122.820 0.070 0.000 2.015 59 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 59 A C 2.399 180.085 177.584 0.171 0.000 1.163 59 A CA 2.366 54.462 52.037 0.097 0.000 0.646 59 A CB -0.695 18.364 19.000 0.099 0.000 0.806 59 A HN 0.820 nan 8.150 nan 0.000 0.448 60 T N -5.396 109.283 114.554 0.208 0.000 3.026 60 T HA 0.052 4.402 4.350 -0.000 0.000 0.245 60 T C 0.725 175.574 174.700 0.250 0.000 1.004 60 T CA 0.461 62.778 62.100 0.361 0.000 1.069 60 T CB -0.658 68.496 68.868 0.478 0.000 1.005 60 T HN 0.203 nan 8.240 nan 0.000 0.472 61 C N 4.408 123.770 119.300 0.103 0.000 2.518 61 C HA 0.677 5.137 4.460 -0.000 0.000 0.456 61 C C 0.776 175.649 174.990 -0.196 0.000 1.016 61 C CA -1.125 57.866 59.018 -0.045 0.000 1.210 61 C CB -2.503 25.213 27.740 -0.039 0.000 1.542 61 C HN 0.675 nan 8.230 nan 0.000 0.545 62 R N -0.504 119.800 120.500 -0.326 0.000 2.747 62 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 62 R C -1.436 174.457 176.300 -0.679 0.000 1.032 62 R CA -0.885 54.905 56.100 -0.516 0.000 0.896 62 R CB 0.492 30.549 30.300 -0.404 0.000 1.253 62 R HN 0.021 nan 8.270 nan 0.000 0.461 63 F N 1.913 121.652 119.950 -0.352 0.000 2.439 63 F HA 0.290 4.816 4.527 -0.000 0.000 0.356 63 F C -0.503 175.111 175.800 -0.309 0.000 1.161 63 F CA -0.221 57.610 58.000 -0.281 0.000 1.151 63 F CB 0.074 38.971 39.000 -0.171 0.000 1.222 63 F HN 0.271 nan 8.300 nan 0.000 0.558 64 Y N 1.266 121.634 120.300 0.112 0.000 2.383 64 Y HA 0.262 4.812 4.550 -0.000 0.000 0.344 64 Y C 0.838 176.744 175.900 0.010 0.000 0.986 64 Y CA -0.772 57.354 58.100 0.042 0.000 1.175 64 Y CB 0.502 38.958 38.460 -0.007 0.000 1.152 64 Y HN 0.332 nan 8.280 nan 0.000 0.511 65 T N 5.904 120.534 114.554 0.127 0.000 2.729 65 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 65 T C 0.387 175.083 174.700 -0.007 0.000 0.928 65 T CA -0.588 61.524 62.100 0.020 0.000 1.045 65 T CB -0.095 68.769 68.868 -0.006 0.000 0.902 65 T HN 0.380 nan 8.240 nan 0.000 0.500 66 L N 2.043 123.216 121.223 -0.083 0.000 2.475 66 L HA 0.383 4.723 4.340 -0.000 0.000 0.253 66 L C 0.605 177.436 176.870 -0.064 0.000 1.198 66 L CA -1.184 53.600 54.840 -0.093 0.000 0.814 66 L CB 0.238 42.175 42.059 -0.204 0.000 1.134 66 L HN 0.433 nan 8.230 nan 0.000 0.478 67 D N 0.767 121.156 120.400 -0.017 0.000 2.487 67 D HA 0.036 4.676 4.640 -0.000 0.000 0.243 67 D C 0.032 176.331 176.300 -0.002 0.000 1.154 67 D CA 0.298 54.300 54.000 0.004 0.000 0.876 67 D CB 0.642 41.463 40.800 0.034 0.000 1.161 67 D HN 0.455 nan 8.370 nan 0.000 0.478 68 T N 1.403 115.945 114.554 -0.021 0.000 2.934 68 T HA 0.241 4.591 4.350 -0.000 0.000 0.306 68 T C 0.592 175.289 174.700 -0.005 0.000 1.042 68 T CA -0.465 61.613 62.100 -0.037 0.000 1.145 68 T CB 0.519 69.365 68.868 -0.037 0.000 0.982 68 T HN 0.220 nan 8.240 nan 0.000 0.544 69 V N 1.597 121.480 119.914 -0.052 0.000 2.732 69 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 69 V C -0.206 175.887 176.094 -0.002 0.000 1.053 69 V CA -1.233 61.050 62.300 -0.027 0.000 0.957 69 V CB 1.706 33.400 31.823 -0.215 0.000 1.018 69 V HN 0.635 nan 8.190 nan 0.000 0.452 70 M N 3.415 123.110 119.600 0.158 0.000 2.180 70 M HA 0.327 4.807 4.480 -0.000 0.000 0.350 70 M C -0.976 175.601 176.300 0.463 0.000 1.125 70 M CA -0.283 55.152 55.300 0.225 0.000 1.031 70 M CB 1.339 34.054 32.600 0.192 0.000 1.623 70 M HN 1.019 nan 8.290 nan 0.000 0.451 71 W N 4.247 125.667 121.300 0.200 0.000 2.358 71 W HA 0.615 5.275 4.660 -0.000 0.000 0.307 71 W C -0.372 176.293 176.519 0.244 0.000 1.203 71 W CA -0.602 56.953 57.345 0.350 0.000 1.279 71 W CB 0.687 30.288 29.460 0.234 0.000 1.264 71 W HN 0.689 nan 8.180 nan 0.000 0.474 72 G N 4.348 113.426 108.800 0.463 0.000 2.714 72 G HA2 0.229 4.189 3.960 -0.000 0.000 0.292 72 G HA3 0.229 4.189 3.960 -0.000 0.000 0.292 72 G C 0.301 175.286 174.900 0.142 0.000 1.308 72 G CA -0.658 44.543 45.100 0.168 0.000 0.964 72 G HN 0.319 nan 8.290 nan 0.000 0.484 73 K N -0.187 120.249 120.400 0.061 0.000 2.218 73 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 73 K C 1.428 178.099 176.600 0.118 0.000 1.046 73 K CA 1.045 57.376 56.287 0.073 0.000 0.933 73 K CB 0.217 32.744 32.500 0.045 0.000 0.728 73 K HN 0.434 nan 8.250 nan 0.000 0.454 74 E N 0.607 120.880 120.200 0.121 0.000 2.474 74 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 74 E C 0.011 176.672 176.600 0.101 0.000 1.041 74 E CA 0.068 56.531 56.400 0.105 0.000 0.874 74 E CB 0.276 30.028 29.700 0.086 0.000 0.914 74 E HN 0.027 nan 8.360 nan 0.000 0.498 75 S N 2.451 118.242 115.700 0.151 0.000 2.509 75 S HA 0.041 4.511 4.470 -0.000 0.000 0.287 75 S C 1.220 175.752 174.600 -0.114 0.000 1.248 75 S CA -0.013 58.194 58.200 0.012 0.000 1.089 75 S CB 0.681 63.975 63.200 0.157 0.000 0.900 75 S HN 0.031 nan 8.310 nan 0.000 0.496 76 K N 1.969 122.247 120.400 -0.203 0.000 2.361 76 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 76 K C 1.139 177.593 176.600 -0.243 0.000 1.039 76 K CA 0.393 56.595 56.287 -0.141 0.000 1.001 76 K CB -0.106 32.380 32.500 -0.024 0.000 0.795 76 K HN 0.862 nan 8.250 nan 0.000 0.495 77 G N 0.064 108.532 108.800 -0.554 0.000 2.333 77 G HA2 0.117 4.077 3.960 -0.000 0.000 0.330 77 G HA3 0.117 4.077 3.960 -0.000 0.000 0.330 77 G C -1.811 172.886 174.900 -0.338 0.000 1.465 77 G CA -1.064 43.816 45.100 -0.367 0.000 0.996 77 G HN 0.012 nan 8.290 nan 0.000 0.655 78 W N 0.280 121.734 121.300 0.258 0.000 2.936 78 W HA 0.741 5.401 4.660 -0.000 0.000 0.338 78 W C -0.428 176.112 176.519 0.034 0.000 1.121 78 W CA -1.207 56.088 57.345 -0.084 0.000 1.209 78 W CB 2.224 31.509 29.460 -0.291 0.000 1.420 78 W HN 0.862 nan 8.180 nan 0.000 0.516 79 W N 1.414 122.535 121.300 -0.299 0.000 3.127 79 W HA 0.643 5.303 4.660 -0.000 0.000 0.330 79 W C -1.819 174.457 176.519 -0.404 0.000 1.187 79 W CA -1.655 55.605 57.345 -0.142 0.000 1.198 79 W CB 1.099 30.492 29.460 -0.110 0.000 1.408 79 W HN 0.406 nan 8.180 nan 0.000 0.529 80 W N 2.032 123.583 121.300 0.419 0.000 3.033 80 W HA 0.402 5.062 4.660 -0.000 0.000 0.336 80 W C -0.522 176.198 176.519 0.336 0.000 1.173 80 W CA -0.977 56.510 57.345 0.237 0.000 1.185 80 W CB 2.706 32.203 29.460 0.062 0.000 1.425 80 W HN 0.062 nan 8.180 nan 0.000 0.536 81 K N 2.414 123.103 120.400 0.483 0.000 2.259 81 K HA 0.693 5.013 4.320 -0.000 0.000 0.249 81 K C -0.845 175.871 176.600 0.194 0.000 0.942 81 K CA -1.027 55.465 56.287 0.342 0.000 0.816 81 K CB 2.402 35.101 32.500 0.331 0.000 1.155 81 K HN 0.398 nan 8.250 nan 0.000 0.428 82 L N 3.412 124.706 121.223 0.118 0.000 2.365 82 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 82 L C -1.416 175.535 176.870 0.135 0.000 1.000 82 L CA -1.881 52.950 54.840 -0.014 0.000 0.819 82 L CB 2.414 44.234 42.059 -0.398 0.000 1.284 82 L HN 0.356 nan 8.230 nan 0.000 0.418 83 P HA -0.124 nan 4.420 nan 0.000 0.233 83 P C 0.778 178.198 177.300 0.200 0.000 1.167 83 P CA 0.697 63.958 63.100 0.268 0.000 0.770 83 P CB 0.411 32.404 31.700 0.487 0.000 0.837 84 D N 1.668 122.173 120.400 0.176 0.000 2.191 84 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 84 D C 2.046 178.422 176.300 0.127 0.000 1.007 84 D CA 2.290 56.389 54.000 0.164 0.000 0.865 84 D CB -0.711 40.189 40.800 0.166 0.000 0.929 84 D HN 0.085 nan 8.370 nan 0.000 0.447 85 A N -0.355 122.533 122.820 0.115 0.000 1.986 85 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 85 A C 2.264 179.859 177.584 0.019 0.000 1.171 85 A CA 1.289 53.377 52.037 0.085 0.000 0.640 85 A CB -0.616 18.415 19.000 0.052 0.000 0.811 85 A HN 0.447 nan 8.150 nan 0.000 0.451 86 L N -0.562 120.675 121.223 0.022 0.000 2.607 86 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 86 L C 2.267 179.231 176.870 0.158 0.000 1.123 86 L CA 0.442 55.283 54.840 0.003 0.000 0.890 86 L CB -0.290 41.681 42.059 -0.147 0.000 1.103 86 L HN 0.548 nan 8.230 nan 0.000 0.468 87 R N -0.373 120.231 120.500 0.173 0.000 2.170 87 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 87 R C 0.460 176.896 176.300 0.227 0.000 1.145 87 R CA 1.687 57.904 56.100 0.194 0.000 0.984 87 R CB -0.380 30.070 30.300 0.250 0.000 0.869 87 R HN 0.261 nan 8.270 nan 0.000 0.455 88 D N -0.126 120.350 120.400 0.127 0.000 2.440 88 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 88 D C -0.139 176.171 176.300 0.016 0.000 1.150 88 D CA 0.054 54.109 54.000 0.091 0.000 0.832 88 D CB 0.404 41.235 40.800 0.051 0.000 0.992 88 D HN 0.145 nan 8.370 nan 0.000 0.502 89 M N 1.230 120.787 119.600 -0.073 0.000 2.319 89 M HA 0.264 4.744 4.480 -0.000 0.000 0.343 89 M C 1.376 177.497 176.300 -0.299 0.000 1.364 89 M CA 0.030 55.136 55.300 -0.323 0.000 1.292 89 M CB -0.076 32.058 32.600 -0.777 0.000 1.432 89 M HN 0.093 nan 8.290 nan 0.000 0.448 90 G N 3.351 112.131 108.800 -0.033 0.000 2.652 90 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.318 90 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.318 90 G C 0.844 175.821 174.900 0.129 0.000 1.295 90 G CA 0.258 45.429 45.100 0.119 0.000 0.999 90 G HN 0.652 nan 8.290 nan 0.000 0.548 91 L N -0.172 121.168 121.223 0.195 0.000 2.291 91 L HA 0.129 4.469 4.340 -0.000 0.000 0.214 91 L C 2.605 179.559 176.870 0.140 0.000 1.120 91 L CA 1.233 56.163 54.840 0.150 0.000 0.799 91 L CB -0.372 41.778 42.059 0.151 0.000 0.925 91 L HN 0.476 nan 8.230 nan 0.000 0.446 92 F N 1.006 121.001 119.950 0.075 0.000 2.102 92 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 92 F C 2.268 178.066 175.800 -0.003 0.000 1.105 92 F CA 1.672 59.709 58.000 0.061 0.000 1.239 92 F CB -0.628 38.395 39.000 0.037 0.000 0.991 92 F HN -0.003 nan 8.300 nan 0.000 0.474 93 G N -0.160 108.677 108.800 0.062 0.000 2.446 93 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 93 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 93 G C 1.480 176.397 174.900 0.029 0.000 1.168 93 G CA 0.845 45.959 45.100 0.023 0.000 0.771 93 G HN 0.354 nan 8.290 nan 0.000 0.551 94 Q N 0.694 120.537 119.800 0.071 0.000 2.061 94 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 94 Q C 2.475 178.518 176.000 0.071 0.000 0.984 94 Q CA 1.030 56.925 55.803 0.153 0.000 0.846 94 Q CB -0.642 28.176 28.738 0.133 0.000 0.902 94 Q HN 0.482 nan 8.270 nan 0.000 0.421 95 N N 0.457 119.030 118.700 -0.212 0.000 2.120 95 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 95 N C 1.816 176.951 175.510 -0.625 0.000 1.024 95 N CA 1.020 53.751 53.050 -0.532 0.000 0.852 95 N CB -0.212 37.625 38.487 -1.084 0.000 1.003 95 N HN 0.274 nan 8.380 nan 0.000 0.424 96 M N -0.127 119.097 119.600 -0.625 0.000 2.065 96 M HA -0.224 4.256 4.480 -0.000 0.000 0.259 96 M C 1.407 177.583 176.300 -0.206 0.000 1.069 96 M CA 1.721 56.782 55.300 -0.398 0.000 1.110 96 M CB -0.141 32.107 32.600 -0.588 0.000 1.328 96 M HN 0.050 nan 8.290 nan 0.000 0.405 97 Y N -1.401 118.882 120.300 -0.029 0.000 2.457 97 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 97 Y C 1.577 177.418 175.900 -0.099 0.000 1.125 97 Y CA 0.935 59.016 58.100 -0.031 0.000 1.254 97 Y CB -0.482 37.940 38.460 -0.063 0.000 1.012 97 Y HN 0.291 nan 8.280 nan 0.000 0.555 98 Y N -1.263 119.049 120.300 0.020 0.000 2.546 98 Y HA 0.013 4.563 4.550 -0.000 0.000 0.287 98 Y C 0.051 175.816 175.900 -0.226 0.000 1.158 98 Y CA 0.411 58.431 58.100 -0.134 0.000 1.307 98 Y CB -0.171 38.120 38.460 -0.282 0.000 1.036 98 Y HN 0.062 nan 8.280 nan 0.000 0.532 99 H N -2.496 116.666 119.070 0.154 0.000 2.529 99 H HA 0.112 4.668 4.556 -0.000 0.000 0.348 99 H C 0.271 175.728 175.328 0.216 0.000 1.079 99 H CA -0.941 55.213 56.048 0.177 0.000 1.198 99 H CB 0.835 30.704 29.762 0.177 0.000 1.521 99 H HN -0.043 nan 8.280 nan 0.000 0.514 100 Y N 3.139 123.565 120.300 0.210 0.000 2.193 100 Y HA -0.081 4.469 4.550 -0.000 0.000 0.285 100 Y C -0.461 175.537 175.900 0.164 0.000 1.166 100 Y CA 1.480 59.672 58.100 0.155 0.000 1.181 100 Y CB -0.078 38.453 38.460 0.118 0.000 0.976 100 Y HN 0.424 nan 8.280 nan 0.000 0.520 101 L N -0.132 121.078 121.223 -0.022 0.000 2.362 101 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 101 L C 0.007 176.884 176.870 0.011 0.000 1.002 101 L CA -0.521 54.226 54.840 -0.155 0.000 0.818 101 L CB 2.172 44.051 42.059 -0.300 0.000 1.298 101 L HN 0.089 nan 8.230 nan 0.000 0.420 102 G N 1.549 110.310 108.800 -0.066 0.000 2.753 102 G HA2 0.675 4.635 3.960 -0.000 0.000 0.297 102 G HA3 0.675 4.635 3.960 -0.000 0.000 0.297 102 G C -1.663 173.022 174.900 -0.359 0.000 1.430 102 G CA -0.703 44.259 45.100 -0.229 0.000 1.040 102 G HN 0.663 nan 8.290 nan 0.000 0.530 103 R N -0.316 119.816 120.500 -0.613 0.000 2.750 103 R HA 0.901 5.241 4.340 -0.000 0.000 0.281 103 R C -0.895 175.053 176.300 -0.587 0.000 0.972 103 R CA -0.905 54.752 56.100 -0.738 0.000 0.912 103 R CB 2.356 31.952 30.300 -1.173 0.000 1.187 103 R HN 0.594 nan 8.270 nan 0.000 0.464 104 S N 0.487 115.955 115.700 -0.388 0.000 2.548 104 S HA 0.603 5.073 4.470 -0.000 0.000 0.278 104 S C -0.768 173.566 174.600 -0.443 0.000 1.150 104 S CA -0.343 57.627 58.200 -0.383 0.000 0.907 104 S CB 1.383 64.422 63.200 -0.268 0.000 1.108 104 S HN 0.988 nan 8.310 nan 0.000 0.459 105 G N 1.645 110.137 108.800 -0.513 0.000 2.537 105 G HA2 0.701 4.661 3.960 -0.000 0.000 0.297 105 G HA3 0.701 4.661 3.960 -0.000 0.000 0.297 105 G C -1.792 172.581 174.900 -0.879 0.000 1.310 105 G CA -0.375 44.437 45.100 -0.480 0.000 1.027 105 G HN 0.609 nan 8.290 nan 0.000 0.505 106 Y N -1.904 118.263 120.300 -0.222 0.000 2.513 106 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 106 Y C 0.080 175.803 175.900 -0.295 0.000 1.055 106 Y CA -0.829 57.119 58.100 -0.253 0.000 1.020 106 Y CB 2.217 40.532 38.460 -0.242 0.000 1.301 106 Y HN 0.414 nan 8.280 nan 0.000 0.453 107 T N 3.170 117.675 114.554 -0.082 0.000 2.733 107 T HA 0.472 4.822 4.350 -0.000 0.000 0.294 107 T C -0.546 174.180 174.700 0.043 0.000 0.956 107 T CA -0.527 61.538 62.100 -0.059 0.000 0.987 107 T CB 0.474 69.353 68.868 0.019 0.000 0.920 107 T HN 0.320 nan 8.240 nan 0.000 0.470 108 V N 4.524 124.412 119.914 -0.043 0.000 2.370 108 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 108 V C -0.345 175.744 176.094 -0.009 0.000 1.029 108 V CA -0.666 61.597 62.300 -0.062 0.000 0.870 108 V CB 0.780 32.498 31.823 -0.175 0.000 0.984 108 V HN 0.832 nan 8.190 nan 0.000 0.451 109 H N 3.796 122.786 119.070 -0.133 0.000 2.792 109 H HA 0.579 5.135 4.556 -0.000 0.000 0.298 109 H C -0.868 174.337 175.328 -0.206 0.000 1.042 109 H CA -0.346 55.596 56.048 -0.177 0.000 1.300 109 H CB 1.412 31.030 29.762 -0.241 0.000 1.431 109 H HN 0.422 nan 8.280 nan 0.000 0.496 110 V N 5.823 125.460 119.914 -0.462 0.000 2.432 110 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 110 V C -0.166 175.627 176.094 -0.502 0.000 1.043 110 V CA -0.457 61.590 62.300 -0.421 0.000 0.925 110 V CB 1.315 32.953 31.823 -0.309 0.000 0.985 110 V HN 0.775 nan 8.190 nan 0.000 0.466 111 Q N 3.271 122.843 119.800 -0.381 0.000 2.331 111 Q HA 0.622 4.962 4.340 -0.000 0.000 0.267 111 Q C -0.822 175.069 176.000 -0.182 0.000 1.006 111 Q CA -0.271 55.359 55.803 -0.289 0.000 0.818 111 Q CB 2.143 30.750 28.738 -0.219 0.000 1.276 111 Q HN 0.756 nan 8.270 nan 0.000 0.450 112 C N 4.711 123.936 119.300 -0.124 0.000 3.171 112 C HA 0.364 4.824 4.460 -0.000 0.000 0.336 112 C C -1.130 173.850 174.990 -0.015 0.000 1.035 112 C CA -0.735 58.259 59.018 -0.040 0.000 1.361 112 C CB -0.373 27.380 27.740 0.022 0.000 1.804 112 C HN 0.997 nan 8.230 nan 0.000 0.535 113 N N 3.613 122.286 118.700 -0.044 0.000 2.489 113 N HA 0.804 5.544 4.740 -0.000 0.000 0.284 113 N C 0.001 175.439 175.510 -0.120 0.000 1.158 113 N CA 0.142 53.154 53.050 -0.064 0.000 0.965 113 N CB 2.322 40.766 38.487 -0.071 0.000 1.195 113 N HN 0.693 nan 8.380 nan 0.000 0.506 114 A N 0.795 123.510 122.820 -0.174 0.000 2.363 114 A HA 0.632 4.952 4.320 -0.000 0.000 0.180 114 A C -0.613 176.746 177.584 -0.374 0.000 1.219 114 A CA 0.386 52.181 52.037 -0.404 0.000 1.864 114 A CB -0.076 18.670 19.000 -0.423 0.000 2.313 114 A HN 1.046 nan 8.150 nan 0.000 0.894 115 S N -1.560 113.983 115.700 -0.262 0.000 2.588 115 S HA 0.447 4.917 4.470 -0.000 0.000 0.269 115 S C -0.253 174.435 174.600 0.146 0.000 1.157 115 S CA -0.300 57.904 58.200 0.006 0.000 0.824 115 S CB 1.315 64.597 63.200 0.136 0.000 1.126 115 S HN 0.389 nan 8.310 nan 0.000 0.464 116 K N 0.332 120.823 120.400 0.152 0.000 2.362 116 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 116 K C 0.435 176.932 176.600 -0.172 0.000 1.045 116 K CA 1.415 57.679 56.287 -0.038 0.000 0.936 116 K CB -0.654 31.735 32.500 -0.185 0.000 0.747 116 K HN 0.703 nan 8.250 nan 0.000 0.467 117 F N -0.922 119.139 119.950 0.184 0.000 2.678 117 F HA 0.146 4.673 4.527 -0.000 0.000 0.305 117 F C 0.743 176.726 175.800 0.305 0.000 1.090 117 F CA -0.489 57.650 58.000 0.231 0.000 1.272 117 F CB -0.085 39.088 39.000 0.288 0.000 1.060 117 F HN -0.066 nan 8.300 nan 0.000 0.576 118 H N 0.146 119.374 119.070 0.262 0.000 2.495 118 H HA 0.539 5.095 4.556 -0.000 0.000 0.350 118 H C -0.168 175.213 175.328 0.089 0.000 1.202 118 H CA -0.324 55.819 56.048 0.158 0.000 1.322 118 H CB 0.916 30.650 29.762 -0.047 0.000 1.544 118 H HN 0.053 nan 8.280 nan 0.000 0.565 119 Q N 0.394 120.290 119.800 0.161 0.000 2.416 119 Q HA 0.562 4.902 4.340 -0.000 0.000 0.281 119 Q C -1.287 174.754 176.000 0.067 0.000 1.067 119 Q CA -0.568 55.296 55.803 0.101 0.000 0.809 119 Q CB 2.429 31.216 28.738 0.082 0.000 1.418 119 Q HN 0.983 nan 8.270 nan 0.000 0.411 120 G N 0.335 109.216 108.800 0.136 0.000 2.317 120 G HA2 0.448 4.408 3.960 -0.000 0.000 0.445 120 G HA3 0.448 4.408 3.960 -0.000 0.000 0.445 120 G C -1.915 173.217 174.900 0.386 0.000 1.486 120 G CA -0.286 44.968 45.100 0.256 0.000 0.991 120 G HN 0.868 nan 8.290 nan 0.000 0.660 121 A N 0.454 123.539 122.820 0.443 0.000 2.402 121 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 121 A C -0.567 177.120 177.584 0.173 0.000 1.051 121 A CA -0.503 51.705 52.037 0.285 0.000 0.716 121 A CB 1.045 20.158 19.000 0.188 0.000 1.223 121 A HN 1.193 nan 8.150 nan 0.000 0.425 122 L N 2.558 123.791 121.223 0.016 0.000 2.264 122 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 122 L C 0.977 177.793 176.870 -0.091 0.000 1.044 122 L CA -0.527 54.230 54.840 -0.139 0.000 0.807 122 L CB 1.724 43.588 42.059 -0.325 0.000 1.192 122 L HN 0.829 nan 8.230 nan 0.000 0.425 123 G N 3.282 112.040 108.800 -0.071 0.000 2.338 123 G HA2 0.457 4.416 3.960 -0.000 0.000 0.295 123 G HA3 0.457 4.416 3.960 -0.000 0.000 0.295 123 G C -0.485 174.145 174.900 -0.449 0.000 1.132 123 G CA -0.246 44.690 45.100 -0.273 0.000 0.922 123 G HN 0.332 nan 8.290 nan 0.000 0.427 124 V N 3.592 123.130 119.914 -0.626 0.000 2.328 124 V HA 0.441 4.561 4.120 -0.000 0.000 0.278 124 V C -0.776 174.976 176.094 -0.570 0.000 1.021 124 V CA -0.560 61.492 62.300 -0.412 0.000 0.838 124 V CB 0.274 31.945 31.823 -0.253 0.000 0.999 124 V HN 0.551 nan 8.190 nan 0.000 0.447 125 F N 2.721 122.624 119.950 -0.078 0.000 2.482 125 F HA 0.762 5.289 4.527 -0.000 0.000 0.331 125 F C 0.456 176.183 175.800 -0.121 0.000 1.115 125 F CA -0.808 57.133 58.000 -0.099 0.000 0.955 125 F CB 1.867 40.764 39.000 -0.172 0.000 1.136 125 F HN 0.472 nan 8.300 nan 0.000 0.452 126 A N 5.160 128.016 122.820 0.060 0.000 2.273 126 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 126 A C -0.599 177.057 177.584 0.120 0.000 1.358 126 A CA -0.447 51.588 52.037 -0.003 0.000 0.910 126 A CB -0.295 18.558 19.000 -0.245 0.000 1.159 126 A HN 0.756 nan 8.150 nan 0.000 0.526 127 I N 4.682 125.230 120.570 -0.037 0.000 2.339 127 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 127 I C -2.209 173.829 176.117 -0.133 0.000 0.994 127 I CA -2.345 58.692 61.300 -0.440 0.000 1.191 127 I CB 2.051 39.431 38.000 -1.034 0.000 1.343 127 I HN 0.389 nan 8.210 nan 0.000 0.458 128 P HA 0.026 nan 4.420 nan 0.000 0.271 128 P C -0.393 176.765 177.300 -0.237 0.000 1.216 128 P CA 0.147 62.937 63.100 -0.517 0.000 0.771 128 P CB 0.384 31.797 31.700 -0.478 0.000 0.864 129 E N 0.486 120.582 120.200 -0.174 0.000 2.228 129 E HA -0.269 4.081 4.350 -0.000 0.000 0.213 129 E C -0.504 176.120 176.600 0.040 0.000 1.282 129 E CA 0.610 56.998 56.400 -0.021 0.000 0.707 129 E CB -2.050 27.639 29.700 -0.018 0.000 1.150 129 E HN 0.514 nan 8.360 nan 0.000 0.362 130 Y N 0.581 120.805 120.300 -0.126 0.000 2.619 130 Y HA 0.023 4.573 4.550 -0.000 0.000 0.339 130 Y C 0.324 176.085 175.900 -0.231 0.000 1.224 130 Y CA -1.222 56.768 58.100 -0.184 0.000 1.946 130 Y CB -0.418 37.938 38.460 -0.175 0.000 1.957 130 Y HN 0.220 nan 8.280 nan 0.000 0.421 131 C N 6.223 125.433 119.300 -0.149 0.000 2.651 131 C HA 0.232 4.692 4.460 -0.000 0.000 0.410 131 C C 0.630 175.285 174.990 -0.559 0.000 1.372 131 C CA -0.644 58.208 59.018 -0.276 0.000 1.707 131 C CB -1.532 26.133 27.740 -0.126 0.000 2.501 131 C HN 0.577 nan 8.230 nan 0.000 0.598 132 L N 3.434 124.116 121.223 -0.902 0.000 2.344 132 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 132 L C 0.713 177.135 176.870 -0.747 0.000 1.035 132 L CA -0.329 53.782 54.840 -1.215 0.000 0.807 132 L CB 0.944 41.647 42.059 -2.260 0.000 1.237 132 L HN 0.731 nan 8.230 nan 0.000 0.442 133 A N 0.845 123.378 122.820 -0.479 0.000 2.304 133 A HA 0.714 5.034 4.320 -0.000 0.000 0.271 133 A C 0.197 177.850 177.584 0.114 0.000 1.091 133 A CA 0.126 52.075 52.037 -0.147 0.000 0.812 133 A CB 0.814 19.715 19.000 -0.166 0.000 1.056 133 A HN 0.786 nan 8.150 nan 0.000 0.489 134 G N -0.943 107.983 108.800 0.209 0.000 2.820 134 G HA2 0.437 4.396 3.960 -0.000 0.000 0.291 134 G HA3 0.437 4.396 3.960 -0.000 0.000 0.291 134 G C -0.011 175.097 174.900 0.346 0.000 1.323 134 G CA -0.105 45.179 45.100 0.307 0.000 1.055 134 G HN 0.542 nan 8.290 nan 0.000 0.520 135 D N -0.478 120.080 120.400 0.264 0.000 2.126 135 D HA -0.061 4.579 4.640 -0.000 0.000 0.190 135 D C 1.408 177.828 176.300 0.200 0.000 1.001 135 D CA 1.419 55.534 54.000 0.192 0.000 0.841 135 D CB 0.105 40.969 40.800 0.106 0.000 0.949 135 D HN 0.212 nan 8.370 nan 0.000 0.446 136 S N -0.897 114.940 115.700 0.229 0.000 2.759 136 S HA 0.154 4.624 4.470 -0.000 0.000 0.310 136 S C 0.658 175.372 174.600 0.189 0.000 1.123 136 S CA -0.876 57.438 58.200 0.189 0.000 0.959 136 S CB 1.856 65.162 63.200 0.177 0.000 1.172 136 S HN 0.007 nan 8.310 nan 0.000 0.539 137 D N 0.810 121.284 120.400 0.125 0.000 2.182 137 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 137 D C 0.076 176.402 176.300 0.044 0.000 0.986 137 D CA 1.105 55.153 54.000 0.080 0.000 0.847 137 D CB 0.135 40.962 40.800 0.045 0.000 0.942 137 D HN 0.212 nan 8.370 nan 0.000 0.467 138 K N 2.306 122.726 120.400 0.033 0.000 2.382 138 K HA 0.062 4.382 4.320 -0.000 0.000 0.286 138 K C 0.176 176.798 176.600 0.036 0.000 1.062 138 K CA 0.183 56.449 56.287 -0.035 0.000 1.000 138 K CB 0.467 32.886 32.500 -0.136 0.000 0.954 138 K HN 0.278 nan 8.250 nan 0.000 0.470 139 Q N 1.708 121.512 119.800 0.007 0.000 2.327 139 Q HA 0.171 4.511 4.340 -0.000 0.000 0.254 139 Q C 0.018 176.063 176.000 0.075 0.000 0.952 139 Q CA -0.253 55.575 55.803 0.041 0.000 0.884 139 Q CB 0.758 29.504 28.738 0.013 0.000 1.224 139 Q HN 0.376 nan 8.270 nan 0.000 0.422 140 R N 0.611 121.173 120.500 0.103 0.000 3.758 140 R HA -0.264 4.076 4.340 -0.000 0.000 0.299 140 R C -0.009 176.407 176.300 0.194 0.000 1.182 140 R CA 0.400 56.573 56.100 0.122 0.000 0.809 140 R CB -1.564 28.784 30.300 0.081 0.000 1.249 140 R HN 0.646 nan 8.270 nan 0.000 0.497 141 Y N 0.818 121.135 120.300 0.028 0.000 2.466 141 Y HA 0.121 4.671 4.550 -0.000 0.000 0.272 141 Y C 0.641 176.532 175.900 -0.015 0.000 1.169 141 Y CA 0.359 58.466 58.100 0.012 0.000 1.285 141 Y CB 0.660 39.129 38.460 0.016 0.000 1.078 141 Y HN -0.052 nan 8.280 nan 0.000 0.523 142 T N 1.623 116.165 114.554 -0.020 0.000 2.829 142 T HA 0.084 4.434 4.350 -0.000 0.000 0.293 142 T C 0.500 175.052 174.700 -0.247 0.000 0.970 142 T CA 0.304 62.262 62.100 -0.237 0.000 1.168 142 T CB 0.155 68.736 68.868 -0.480 0.000 0.911 142 T HN 0.423 nan 8.240 nan 0.000 0.535 143 S N 3.700 119.236 115.700 -0.274 0.000 2.579 143 S HA 0.071 4.541 4.470 -0.000 0.000 0.275 143 S C 1.116 175.668 174.600 -0.079 0.000 1.345 143 S CA -0.710 57.392 58.200 -0.164 0.000 1.031 143 S CB 0.229 63.335 63.200 -0.157 0.000 0.892 143 S HN 0.686 nan 8.310 nan 0.000 0.529 144 Y N 3.164 123.406 120.300 -0.097 0.000 2.069 144 Y HA -0.234 4.316 4.550 -0.000 0.000 0.278 144 Y C 2.547 178.456 175.900 0.015 0.000 1.175 144 Y CA 2.576 60.652 58.100 -0.040 0.000 1.134 144 Y CB -1.101 37.323 38.460 -0.059 0.000 0.965 144 Y HN 0.885 nan 8.280 nan 0.000 0.498 145 A N 0.310 123.237 122.820 0.177 0.000 1.940 145 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 145 A C 2.017 179.657 177.584 0.092 0.000 1.176 145 A CA 2.037 54.205 52.037 0.218 0.000 0.631 145 A CB -0.709 18.409 19.000 0.196 0.000 0.814 145 A HN 0.641 nan 8.150 nan 0.000 0.446 146 N N 0.025 118.702 118.700 -0.039 0.000 2.300 146 N HA 0.017 4.757 4.740 -0.000 0.000 0.179 146 N C 1.763 177.165 175.510 -0.179 0.000 1.016 146 N CA 1.236 54.220 53.050 -0.111 0.000 0.876 146 N CB -0.457 37.916 38.487 -0.189 0.000 0.979 146 N HN 0.449 nan 8.380 nan 0.000 0.432 147 A N 0.570 123.221 122.820 -0.281 0.000 2.121 147 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 147 A C 0.599 178.253 177.584 0.117 0.000 1.154 147 A CA 0.761 52.677 52.037 -0.202 0.000 0.679 147 A CB -0.065 18.825 19.000 -0.183 0.000 0.795 147 A HN 0.163 nan 8.150 nan 0.000 0.458 148 N N 0.170 118.874 118.700 0.007 0.000 2.898 148 N HA 0.230 4.970 4.740 -0.000 0.000 0.245 148 N C -2.533 172.994 175.510 0.028 0.000 1.185 148 N CA -1.104 51.975 53.050 0.048 0.000 0.879 148 N CB 1.247 39.704 38.487 -0.049 0.000 1.157 148 N HN 0.140 nan 8.380 nan 0.000 0.503 149 P HA 0.033 nan 4.420 nan 0.000 0.237 149 P C 1.069 178.290 177.300 -0.131 0.000 1.178 149 P CA 0.611 63.635 63.100 -0.128 0.000 0.766 149 P CB 0.428 31.953 31.700 -0.291 0.000 0.876 150 G N 1.394 110.143 108.800 -0.085 0.000 2.564 150 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.273 150 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.273 150 G C 1.014 175.942 174.900 0.047 0.000 1.242 150 G CA 0.446 45.513 45.100 -0.055 0.000 0.951 150 G HN 0.319 nan 8.290 nan 0.000 0.564 151 E N 0.045 120.270 120.200 0.041 0.000 2.171 151 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 151 E C 2.468 179.193 176.600 0.210 0.000 0.997 151 E CA 1.655 58.114 56.400 0.099 0.000 0.810 151 E CB -0.155 29.563 29.700 0.030 0.000 0.738 151 E HN 0.537 nan 8.360 nan 0.000 0.467 152 R N 0.263 120.812 120.500 0.081 0.000 2.105 152 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 152 R C 0.959 177.219 176.300 -0.067 0.000 1.135 152 R CA 1.122 57.241 56.100 0.031 0.000 0.967 152 R CB -0.490 29.773 30.300 -0.061 0.000 0.861 152 R HN 0.299 nan 8.270 nan 0.000 0.442 153 G N -1.732 106.918 108.800 -0.250 0.000 2.855 153 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.352 153 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.352 153 G C -0.161 174.091 174.900 -1.081 0.000 1.415 153 G CA -0.494 44.025 45.100 -0.969 0.000 0.871 153 G HN 0.647 nan 8.290 nan 0.000 0.543 154 G N -1.035 106.655 108.800 -1.850 0.000 2.735 154 G HA2 0.750 4.710 3.960 -0.000 0.000 0.301 154 G HA3 0.750 4.710 3.960 -0.000 0.000 0.301 154 G C -0.623 173.471 174.900 -1.343 0.000 1.279 154 G CA -0.165 43.880 45.100 -1.758 0.000 1.019 154 G HN 0.715 nan 8.290 nan 0.000 0.497 155 K N -1.071 118.890 120.400 -0.732 0.000 2.400 155 K HA 0.625 4.945 4.320 -0.000 0.000 0.246 155 K C -1.326 174.935 176.600 -0.564 0.000 0.995 155 K CA -0.620 55.333 56.287 -0.556 0.000 0.840 155 K CB 1.853 34.069 32.500 -0.474 0.000 1.293 155 K HN 0.298 nan 8.250 nan 0.000 0.445 156 F N 0.847 120.541 119.950 -0.428 0.000 2.450 156 F HA 0.430 4.957 4.527 -0.000 0.000 0.328 156 F C -0.429 175.010 175.800 -0.602 0.000 1.068 156 F CA -0.163 57.593 58.000 -0.406 0.000 1.007 156 F CB 0.838 39.729 39.000 -0.181 0.000 1.251 156 F HN 0.316 nan 8.300 nan 0.000 0.492 157 Y N -0.426 120.030 120.300 0.260 0.000 2.499 157 Y HA 0.260 4.810 4.550 -0.000 0.000 0.347 157 Y C 0.887 176.890 175.900 0.172 0.000 0.987 157 Y CA -1.115 57.081 58.100 0.161 0.000 1.044 157 Y CB 1.822 40.361 38.460 0.132 0.000 1.245 157 Y HN 0.458 nan 8.280 nan 0.000 0.461 158 S N 0.658 116.548 115.700 0.318 0.000 2.474 158 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 158 S C 0.092 174.868 174.600 0.294 0.000 0.997 158 S CA 0.778 59.133 58.200 0.257 0.000 0.949 158 S CB -0.209 63.096 63.200 0.174 0.000 0.766 158 S HN 0.700 nan 8.310 nan 0.000 0.517 159 Q N -1.094 118.873 119.800 0.278 0.000 2.482 159 Q HA 0.381 4.721 4.340 -0.000 0.000 0.286 159 Q C -1.351 174.801 176.000 0.253 0.000 1.007 159 Q CA -0.897 55.068 55.803 0.270 0.000 0.801 159 Q CB 0.577 29.428 28.738 0.188 0.000 1.455 159 Q HN 0.089 nan 8.270 nan 0.000 0.398 160 F N 2.658 122.663 119.950 0.092 0.000 2.462 160 F HA 0.338 4.865 4.527 -0.000 0.000 0.360 160 F C -1.084 174.721 175.800 0.008 0.000 1.134 160 F CA -0.430 57.599 58.000 0.048 0.000 1.148 160 F CB 0.235 39.261 39.000 0.045 0.000 1.147 160 F HN 0.520 nan 8.300 nan 0.000 0.550 161 N N 5.563 123.958 118.700 -0.508 0.000 2.457 161 N HA 0.185 4.925 4.740 -0.000 0.000 0.250 161 N C -1.020 174.007 175.510 -0.805 0.000 0.982 161 N CA -0.844 51.885 53.050 -0.535 0.000 0.941 161 N CB 1.141 39.424 38.487 -0.339 0.000 1.120 161 N HN 0.479 nan 8.380 nan 0.000 0.505 162 K N 1.364 121.250 120.400 -0.856 0.000 2.412 162 K HA -0.042 4.278 4.320 -0.000 0.000 0.284 162 K C -0.447 175.987 176.600 -0.276 0.000 1.046 162 K CA -0.313 55.597 56.287 -0.628 0.000 0.999 162 K CB 0.288 32.583 32.500 -0.342 0.000 0.941 162 K HN 0.495 nan 8.250 nan 0.000 0.474 163 D N 3.676 123.977 120.400 -0.164 0.000 2.383 163 D HA -0.062 4.578 4.640 -0.000 0.000 0.275 163 D C 0.555 176.830 176.300 -0.041 0.000 1.344 163 D CA 0.613 54.566 54.000 -0.079 0.000 0.984 163 D CB 0.227 41.014 40.800 -0.022 0.000 1.104 163 D HN 0.563 nan 8.370 nan 0.000 0.524 164 N N 2.692 121.358 118.700 -0.056 0.000 2.270 164 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 164 N C 0.550 176.053 175.510 -0.012 0.000 1.016 164 N CA 0.702 53.732 53.050 -0.033 0.000 0.870 164 N CB 0.042 38.503 38.487 -0.043 0.000 0.979 164 N HN 0.477 nan 8.380 nan 0.000 0.431 165 A N 0.544 123.359 122.820 -0.009 0.000 3.051 165 A HA 0.117 4.437 4.320 -0.000 0.000 0.275 165 A C 1.378 178.972 177.584 0.018 0.000 1.900 165 A CA -0.083 51.955 52.037 0.001 0.000 1.496 165 A CB -0.710 18.289 19.000 -0.002 0.000 1.013 165 A HN 0.119 nan 8.150 nan 0.000 0.611 166 V N 1.668 121.593 119.914 0.019 0.000 2.313 166 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 166 V C 2.848 178.962 176.094 0.033 0.000 1.070 166 V CA 2.741 65.058 62.300 0.029 0.000 1.057 166 V CB -1.254 30.578 31.823 0.015 0.000 0.653 166 V HN 0.862 nan 8.190 nan 0.000 0.450 167 T N -1.167 113.400 114.554 0.022 0.000 2.699 167 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 167 T C 1.017 175.733 174.700 0.028 0.000 1.036 167 T CA 1.956 64.069 62.100 0.021 0.000 1.147 167 T CB -0.149 68.726 68.868 0.012 0.000 0.862 167 T HN 0.487 nan 8.240 nan 0.000 0.446 168 S N 2.463 118.179 115.700 0.026 0.000 2.279 168 S HA 0.428 4.898 4.470 -0.000 0.000 0.176 168 S C -2.841 171.774 174.600 0.024 0.000 1.554 168 S CA -1.022 57.193 58.200 0.024 0.000 1.242 168 S CB 1.718 64.924 63.200 0.011 0.000 1.163 168 S HN 0.350 nan 8.310 nan 0.000 0.449 169 P HA 0.245 nan 4.420 nan 0.000 0.271 169 P C 0.396 177.693 177.300 -0.005 0.000 1.220 169 P CA -0.309 62.824 63.100 0.055 0.000 0.768 169 P CB 0.730 32.528 31.700 0.163 0.000 0.848 170 K N 2.225 122.618 120.400 -0.012 0.000 2.209 170 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 170 K C 0.452 177.003 176.600 -0.081 0.000 1.048 170 K CA 0.450 56.715 56.287 -0.037 0.000 0.940 170 K CB -0.226 32.260 32.500 -0.024 0.000 0.729 170 K HN 0.396 nan 8.250 nan 0.000 0.451 171 R N 1.320 121.754 120.500 -0.110 0.000 3.322 171 R HA -0.189 4.151 4.340 -0.000 0.000 0.253 171 R C -0.955 175.231 176.300 -0.189 0.000 0.987 171 R CA 0.690 56.662 56.100 -0.214 0.000 0.666 171 R CB -1.895 28.168 30.300 -0.396 0.000 1.072 171 R HN 0.449 nan 8.270 nan 0.000 0.447 172 E N -0.321 119.816 120.200 -0.104 0.000 2.264 172 E HA 0.405 4.755 4.350 -0.000 0.000 0.260 172 E C -0.324 176.270 176.600 -0.011 0.000 0.961 172 E CA -1.014 55.328 56.400 -0.097 0.000 0.834 172 E CB 0.668 30.372 29.700 0.006 0.000 1.230 172 E HN -0.115 nan 8.360 nan 0.000 0.412 173 F N 0.517 120.505 119.950 0.063 0.000 2.418 173 F HA 0.163 4.690 4.527 -0.000 0.000 0.341 173 F C 0.532 176.405 175.800 0.121 0.000 1.120 173 F CA -1.101 56.920 58.000 0.035 0.000 1.232 173 F CB 0.787 39.746 39.000 -0.068 0.000 1.175 173 F HN 0.300 nan 8.300 nan 0.000 0.569 174 C N 6.619 126.138 119.300 0.365 0.000 2.787 174 C HA 0.446 4.906 4.460 -0.000 0.000 0.265 174 C C -2.441 172.744 174.990 0.325 0.000 1.190 174 C CA -1.977 57.284 59.018 0.406 0.000 1.616 174 C CB -1.055 26.952 27.740 0.446 0.000 1.732 174 C HN 0.457 nan 8.230 nan 0.000 0.433 175 P HA 0.180 nan 4.420 nan 0.000 0.284 175 P C -0.242 177.195 177.300 0.229 0.000 1.343 175 P CA 0.349 63.439 63.100 -0.016 0.000 0.826 175 P CB 0.866 32.278 31.700 -0.479 0.000 0.956 176 V N 4.876 124.906 119.914 0.193 0.000 2.470 176 V HA -0.031 4.089 4.120 -0.000 0.000 0.276 176 V C 1.751 177.918 176.094 0.121 0.000 1.040 176 V CA 0.193 62.604 62.300 0.184 0.000 1.008 176 V CB 0.380 32.216 31.823 0.020 0.000 0.990 176 V HN 0.556 nan 8.190 nan 0.000 0.477 177 D N 4.968 125.469 120.400 0.168 0.000 2.126 177 D HA -0.330 4.310 4.640 -0.000 0.000 0.190 177 D C 1.594 177.836 176.300 -0.096 0.000 1.001 177 D CA 2.372 56.327 54.000 -0.076 0.000 0.841 177 D CB -0.652 40.121 40.800 -0.045 0.000 0.949 177 D HN 0.766 nan 8.370 nan 0.000 0.446 178 Y N -0.263 120.012 120.300 -0.043 0.000 2.616 178 Y HA 0.284 4.834 4.550 -0.000 0.000 0.296 178 Y C 1.447 177.323 175.900 -0.040 0.000 1.154 178 Y CA 0.093 58.166 58.100 -0.045 0.000 1.325 178 Y CB -0.508 37.946 38.460 -0.010 0.000 1.007 178 Y HN 0.020 nan 8.280 nan 0.000 0.542 179 L N 0.882 121.809 121.223 -0.494 0.000 2.818 179 L HA 0.210 4.550 4.340 -0.000 0.000 0.243 179 L C 0.548 177.314 176.870 -0.174 0.000 1.185 179 L CA -0.458 54.163 54.840 -0.366 0.000 0.988 179 L CB 0.155 41.916 42.059 -0.496 0.000 1.292 179 L HN 0.245 nan 8.230 nan 0.000 0.519 180 L N 1.933 123.074 121.223 -0.138 0.000 3.858 180 L HA -0.286 4.054 4.340 -0.000 0.000 0.425 180 L C 1.200 178.167 176.870 0.161 0.000 1.177 180 L CA 1.013 55.829 54.840 -0.040 0.000 0.943 180 L CB -1.510 40.515 42.059 -0.057 0.000 1.861 180 L HN 0.597 nan 8.230 nan 0.000 0.985 181 G N -1.450 107.423 108.800 0.122 0.000 2.200 181 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 181 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 181 G C 0.834 175.600 174.900 -0.224 0.000 0.993 181 G CA 0.657 45.737 45.100 -0.034 0.000 0.701 181 G HN 1.812 nan 8.290 nan 0.000 0.524 182 C N -3.320 115.887 119.300 -0.155 0.000 3.395 182 C HA 0.723 5.183 4.460 -0.000 0.000 0.264 182 C C 1.723 176.637 174.990 -0.126 0.000 2.141 182 C CA 0.226 59.142 59.018 -0.169 0.000 1.689 182 C CB -0.214 27.447 27.740 -0.132 0.000 3.416 182 C HN 2.244 nan 8.230 nan 0.000 0.432 183 G N 1.078 109.790 108.800 -0.148 0.000 2.143 183 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.249 183 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.249 183 G C -0.097 174.745 174.900 -0.098 0.000 0.981 183 G CA 0.859 45.877 45.100 -0.137 0.000 0.665 183 G HN 1.956 nan 8.290 nan 0.000 0.528 184 V N -2.422 117.441 119.914 -0.085 0.000 3.103 184 V HA 0.880 5.000 4.120 -0.000 0.000 0.318 184 V C 0.695 176.751 176.094 -0.064 0.000 1.114 184 V CA -1.734 60.532 62.300 -0.057 0.000 1.020 184 V CB 1.951 33.755 31.823 -0.032 0.000 1.085 184 V HN 0.298 nan 8.190 nan 0.000 0.446 185 L N 1.455 122.657 121.223 -0.035 0.000 2.305 185 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 185 L C 1.338 178.187 176.870 -0.036 0.000 1.085 185 L CA -0.446 54.387 54.840 -0.012 0.000 0.813 185 L CB 1.446 43.524 42.059 0.032 0.000 1.157 185 L HN 0.811 nan 8.230 nan 0.000 0.436 186 L N 3.501 124.696 121.223 -0.046 0.000 2.051 186 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 186 L C 2.182 179.028 176.870 -0.040 0.000 1.076 186 L CA 2.380 57.150 54.840 -0.116 0.000 0.758 186 L CB -0.469 41.535 42.059 -0.092 0.000 0.890 186 L HN 0.837 nan 8.230 nan 0.000 0.433 187 G N -0.930 107.918 108.800 0.080 0.000 2.485 187 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 187 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 187 G C 1.288 176.324 174.900 0.226 0.000 1.115 187 G CA 0.993 46.209 45.100 0.193 0.000 0.751 187 G HN 0.508 nan 8.290 nan 0.000 0.567 188 N N 0.630 119.375 118.700 0.075 0.000 2.412 188 N HA 0.126 4.866 4.740 -0.000 0.000 0.184 188 N C 2.183 177.656 175.510 -0.061 0.000 1.101 188 N CA 0.643 53.711 53.050 0.029 0.000 0.881 188 N CB 0.033 38.502 38.487 -0.030 0.000 0.969 188 N HN 0.291 nan 8.380 nan 0.000 0.459 189 A N 0.146 122.868 122.820 -0.163 0.000 2.131 189 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 189 A C 1.522 178.964 177.584 -0.237 0.000 1.158 189 A CA 0.704 52.524 52.037 -0.361 0.000 0.665 189 A CB -0.881 17.541 19.000 -0.964 0.000 0.795 189 A HN 0.176 nan 8.150 nan 0.000 0.460 190 F N -0.057 119.856 119.950 -0.062 0.000 2.408 190 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 190 F C 2.271 178.061 175.800 -0.018 0.000 1.090 190 F CA 1.356 59.274 58.000 -0.136 0.000 1.427 190 F CB -0.346 38.552 39.000 -0.171 0.000 1.070 190 F HN 0.201 nan 8.300 nan 0.000 0.549 191 V N -3.239 116.706 119.914 0.052 0.000 2.913 191 V HA -0.161 3.959 4.120 -0.000 0.000 0.260 191 V C 0.534 176.653 176.094 0.041 0.000 1.098 191 V CA 0.575 62.879 62.300 0.007 0.000 1.121 191 V CB -1.567 30.170 31.823 -0.144 0.000 0.714 191 V HN 0.068 nan 8.190 nan 0.000 0.487 192 Y N 1.594 122.003 120.300 0.181 0.000 2.304 192 Y HA 0.542 5.092 4.550 -0.000 0.000 0.327 192 Y C -2.042 173.997 175.900 0.231 0.000 1.209 192 Y CA -3.510 54.704 58.100 0.190 0.000 1.299 192 Y CB -0.164 38.378 38.460 0.135 0.000 1.249 192 Y HN 0.068 nan 8.280 nan 0.000 0.519 193 P HA -0.015 nan 4.420 nan 0.000 0.258 193 P C -0.648 176.695 177.300 0.070 0.000 1.172 193 P CA 1.063 64.166 63.100 0.005 0.000 0.762 193 P CB 0.085 31.643 31.700 -0.237 0.000 0.764 194 H N 1.040 120.057 119.070 -0.088 0.000 2.981 194 H HA 0.532 5.088 4.556 -0.000 0.000 0.327 194 H C -1.427 173.784 175.328 -0.195 0.000 1.342 194 H CA -0.878 55.042 56.048 -0.214 0.000 1.123 194 H CB 1.241 30.783 29.762 -0.367 0.000 1.851 194 H HN 0.369 nan 8.280 nan 0.000 0.531 195 Q N 0.458 120.112 119.800 -0.242 0.000 2.501 195 Q HA 0.580 4.920 4.340 -0.000 0.000 0.288 195 Q C -0.903 175.033 176.000 -0.108 0.000 1.051 195 Q CA -1.052 54.651 55.803 -0.166 0.000 0.788 195 Q CB 3.538 32.179 28.738 -0.162 0.000 1.469 195 Q HN 0.530 nan 8.270 nan 0.000 0.416 196 I N 1.691 122.244 120.570 -0.027 0.000 2.406 196 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 196 I C -0.563 175.539 176.117 -0.025 0.000 0.999 196 I CA -0.609 60.681 61.300 -0.016 0.000 1.124 196 I CB 1.650 39.705 38.000 0.091 0.000 1.289 196 I HN 0.420 nan 8.210 nan 0.000 0.441 197 I N 5.764 126.308 120.570 -0.043 0.000 2.269 197 I HA 0.144 4.314 4.170 -0.000 0.000 0.293 197 I C -0.035 176.114 176.117 0.053 0.000 1.106 197 I CA -0.166 61.123 61.300 -0.017 0.000 1.248 197 I CB 0.175 38.142 38.000 -0.055 0.000 1.444 197 I HN 0.492 nan 8.210 nan 0.000 0.497 198 N N 6.633 125.371 118.700 0.063 0.000 2.439 198 N HA 0.247 4.987 4.740 -0.000 0.000 0.249 198 N C 0.852 176.419 175.510 0.095 0.000 1.003 198 N CA -0.246 52.863 53.050 0.098 0.000 0.942 198 N CB 1.166 39.698 38.487 0.075 0.000 1.115 198 N HN 0.516 nan 8.380 nan 0.000 0.505 199 L N 3.097 124.402 121.223 0.137 0.000 2.129 199 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 199 L C 2.275 179.181 176.870 0.060 0.000 1.087 199 L CA 1.276 56.179 54.840 0.105 0.000 0.757 199 L CB -0.296 41.841 42.059 0.129 0.000 0.896 199 L HN 0.637 nan 8.230 nan 0.000 0.434 200 R N -1.005 119.528 120.500 0.054 0.000 2.235 200 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 200 R C 1.522 177.830 176.300 0.013 0.000 1.059 200 R CA 1.518 57.632 56.100 0.024 0.000 0.997 200 R CB -0.525 29.785 30.300 0.017 0.000 0.884 200 R HN 0.169 nan 8.270 nan 0.000 0.462 201 T N 0.271 114.838 114.554 0.022 0.000 3.056 201 T HA 0.078 4.428 4.350 -0.000 0.000 0.241 201 T C 0.055 174.760 174.700 0.008 0.000 1.006 201 T CA 0.386 62.494 62.100 0.013 0.000 1.115 201 T CB 0.128 69.007 68.868 0.018 0.000 0.939 201 T HN 0.445 nan 8.240 nan 0.000 0.462 202 N N 0.865 119.571 118.700 0.010 0.000 2.331 202 N HA 0.247 4.987 4.740 -0.000 0.000 0.280 202 N C -0.714 174.790 175.510 -0.010 0.000 1.155 202 N CA -0.593 52.455 53.050 -0.002 0.000 0.822 202 N CB 0.925 39.406 38.487 -0.010 0.000 1.619 202 N HN -0.064 nan 8.380 nan 0.000 0.476 203 N N -0.321 118.365 118.700 -0.023 0.000 2.354 203 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 203 N C 0.037 175.497 175.510 -0.084 0.000 1.021 203 N CA 0.954 53.979 53.050 -0.041 0.000 0.887 203 N CB 0.074 38.536 38.487 -0.042 0.000 0.974 203 N HN 0.788 nan 8.380 nan 0.000 0.437 204 S N -1.048 114.592 115.700 -0.100 0.000 2.625 204 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 204 S C -1.614 172.877 174.600 -0.181 0.000 1.161 204 S CA -1.087 56.991 58.200 -0.203 0.000 0.820 204 S CB 1.939 64.951 63.200 -0.313 0.000 1.137 204 S HN 0.051 nan 8.310 nan 0.000 0.470 205 A N 0.579 123.237 122.820 -0.270 0.000 2.371 205 A HA 0.838 5.158 4.320 -0.000 0.000 0.311 205 A C -0.595 176.895 177.584 -0.157 0.000 1.068 205 A CA -0.758 51.165 52.037 -0.189 0.000 0.744 205 A CB 1.543 20.426 19.000 -0.195 0.000 1.239 205 A HN 0.852 nan 8.150 nan 0.000 0.435 206 T N 2.874 117.395 114.554 -0.055 0.000 2.930 206 T HA 0.506 4.856 4.350 -0.000 0.000 0.313 206 T C -0.678 173.980 174.700 -0.070 0.000 1.019 206 T CA 0.098 62.208 62.100 0.016 0.000 1.004 206 T CB 0.079 69.011 68.868 0.105 0.000 0.987 206 T HN 0.458 nan 8.240 nan 0.000 0.456 207 I N 3.033 123.531 120.570 -0.120 0.000 2.382 207 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 207 I C -0.198 175.773 176.117 -0.244 0.000 1.002 207 I CA -1.199 59.984 61.300 -0.195 0.000 1.135 207 I CB 1.840 39.694 38.000 -0.244 0.000 1.288 207 I HN 0.245 nan 8.210 nan 0.000 0.448 208 V N 7.458 127.196 119.914 -0.293 0.000 2.461 208 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 208 V C 0.155 175.979 176.094 -0.451 0.000 1.047 208 V CA -0.328 61.715 62.300 -0.427 0.000 0.955 208 V CB 1.212 32.633 31.823 -0.671 0.000 0.988 208 V HN 0.470 nan 8.190 nan 0.000 0.471 209 L N 8.046 128.996 121.223 -0.454 0.000 2.305 209 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 209 L C -2.333 174.412 176.870 -0.209 0.000 1.013 209 L CA -1.851 52.703 54.840 -0.477 0.000 0.819 209 L CB 2.116 43.666 42.059 -0.848 0.000 1.227 209 L HN 0.414 nan 8.230 nan 0.000 0.417 210 P HA -0.005 nan 4.420 nan 0.000 0.274 210 P C -1.065 176.466 177.300 0.384 0.000 1.246 210 P CA -0.322 62.870 63.100 0.153 0.000 0.795 210 P CB 0.451 32.281 31.700 0.216 0.000 1.006 211 Y N 1.252 121.634 120.300 0.137 0.000 2.537 211 Y HA 0.259 4.809 4.550 -0.000 0.000 0.339 211 Y C -0.589 175.390 175.900 0.131 0.000 1.066 211 Y CA 0.254 58.446 58.100 0.152 0.000 1.357 211 Y CB 0.037 38.498 38.460 0.001 0.000 1.175 211 Y HN -0.016 nan 8.280 nan 0.000 0.525 212 V N 7.624 127.328 119.914 -0.351 0.000 2.409 212 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 212 V C -0.543 175.155 176.094 -0.659 0.000 1.020 212 V CA -0.650 61.391 62.300 -0.433 0.000 0.848 212 V CB 1.314 32.861 31.823 -0.459 0.000 0.990 212 V HN 0.881 nan 8.190 nan 0.000 0.430 213 N N 2.910 121.355 118.700 -0.424 0.000 3.322 213 N HA 0.425 5.165 4.740 -0.000 0.000 0.233 213 N C 0.287 175.742 175.510 -0.091 0.000 1.399 213 N CA 0.062 52.948 53.050 -0.274 0.000 0.894 213 N CB 1.822 40.095 38.487 -0.356 0.000 1.440 213 N HN 0.491 nan 8.380 nan 0.000 0.503 214 A N 0.494 123.297 122.820 -0.029 0.000 2.209 214 A HA 0.300 4.620 4.320 -0.000 0.000 0.212 214 A C 0.244 177.848 177.584 0.034 0.000 1.158 214 A CA 0.773 52.808 52.037 -0.003 0.000 0.742 214 A CB -0.473 18.524 19.000 -0.005 0.000 0.790 214 A HN 0.422 nan 8.150 nan 0.000 0.472 215 L N -3.000 118.267 121.223 0.074 0.000 2.354 215 L HA 0.555 4.895 4.340 -0.000 0.000 0.264 215 L C 1.378 178.353 176.870 0.174 0.000 1.008 215 L CA -0.439 54.465 54.840 0.106 0.000 0.819 215 L CB 1.824 43.951 42.059 0.114 0.000 1.339 215 L HN 0.058 nan 8.230 nan 0.000 0.420 216 A N 2.285 125.177 122.820 0.121 0.000 2.015 216 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 216 A C 0.576 178.183 177.584 0.039 0.000 1.163 216 A CA 1.480 53.582 52.037 0.108 0.000 0.646 216 A CB -0.035 18.987 19.000 0.038 0.000 0.806 216 A HN 0.596 nan 8.150 nan 0.000 0.448 217 I N -2.556 118.032 120.570 0.031 0.000 3.004 217 I HA 0.484 4.654 4.170 -0.000 0.000 0.305 217 I C -2.230 173.898 176.117 0.019 0.000 1.312 217 I CA -0.785 60.464 61.300 -0.085 0.000 0.992 217 I CB 2.275 40.172 38.000 -0.172 0.000 1.282 217 I HN 0.087 nan 8.210 nan 0.000 0.449 218 D N 1.834 122.244 120.400 0.016 0.000 2.665 218 D HA 0.252 4.892 4.640 -0.000 0.000 0.287 218 D C -1.435 174.862 176.300 -0.005 0.000 1.266 218 D CA -0.192 53.836 54.000 0.048 0.000 0.830 218 D CB 2.448 43.382 40.800 0.224 0.000 1.356 218 D HN 0.327 nan 8.370 nan 0.000 0.437 219 S N 1.038 116.758 115.700 0.033 0.000 2.429 219 S HA 0.101 4.571 4.470 -0.000 0.000 0.292 219 S C 1.691 176.388 174.600 0.162 0.000 1.183 219 S CA -0.097 58.157 58.200 0.091 0.000 1.088 219 S CB -0.223 63.092 63.200 0.192 0.000 1.018 219 S HN 0.393 nan 8.310 nan 0.000 0.511 220 M N 4.346 124.027 119.600 0.135 0.000 2.279 220 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 220 M C 1.732 178.136 176.300 0.172 0.000 1.062 220 M CA 1.155 56.545 55.300 0.149 0.000 1.099 220 M CB -0.183 32.492 32.600 0.125 0.000 1.394 220 M HN 0.595 nan 8.290 nan 0.000 0.426 221 V N 0.047 120.073 119.914 0.187 0.000 2.591 221 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 221 V C 2.040 178.359 176.094 0.374 0.000 1.053 221 V CA 1.549 64.017 62.300 0.281 0.000 1.068 221 V CB -0.491 31.503 31.823 0.284 0.000 0.689 221 V HN 0.432 nan 8.190 nan 0.000 0.462 222 K N -1.234 119.353 120.400 0.312 0.000 2.262 222 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 222 K C 0.808 177.622 176.600 0.356 0.000 1.049 222 K CA 0.429 56.914 56.287 0.330 0.000 0.979 222 K CB 0.158 32.807 32.500 0.249 0.000 0.773 222 K HN 0.556 nan 8.250 nan 0.000 0.474 223 H N 0.590 119.776 119.070 0.193 0.000 2.782 223 H HA 0.226 4.782 4.556 -0.000 0.000 0.347 223 H C -1.242 174.177 175.328 0.152 0.000 1.038 223 H CA -0.805 55.334 56.048 0.150 0.000 1.255 223 H CB 1.138 30.970 29.762 0.117 0.000 1.623 223 H HN -0.078 nan 8.280 nan 0.000 0.525 224 N N 3.693 122.473 118.700 0.134 0.000 2.455 224 N HA 0.036 4.776 4.740 -0.000 0.000 0.280 224 N C 0.381 175.784 175.510 -0.180 0.000 1.055 224 N CA -0.336 52.728 53.050 0.023 0.000 0.961 224 N CB 1.344 39.916 38.487 0.141 0.000 1.121 224 N HN 0.696 nan 8.380 nan 0.000 0.476 225 N N 0.829 119.419 118.700 -0.184 0.000 2.305 225 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 225 N C -0.199 175.143 175.510 -0.280 0.000 1.019 225 N CA 0.879 53.738 53.050 -0.318 0.000 0.869 225 N CB 0.346 38.657 38.487 -0.293 0.000 1.000 225 N HN 0.519 nan 8.380 nan 0.000 0.431 226 W N 0.105 121.393 121.300 -0.019 0.000 2.844 226 W HA 0.606 5.266 4.660 -0.000 0.000 0.340 226 W C 0.005 176.534 176.519 0.017 0.000 1.093 226 W CA -0.864 56.470 57.345 -0.017 0.000 1.212 226 W CB 1.837 31.281 29.460 -0.027 0.000 1.422 226 W HN -0.168 nan 8.180 nan 0.000 0.515 227 G N 3.020 112.015 108.800 0.325 0.000 2.470 227 G HA2 0.645 4.605 3.960 -0.000 0.000 0.320 227 G HA3 0.645 4.605 3.960 -0.000 0.000 0.320 227 G C -1.493 173.530 174.900 0.204 0.000 1.245 227 G CA -0.665 44.622 45.100 0.312 0.000 0.935 227 G HN 0.291 nan 8.290 nan 0.000 0.476 228 I N 2.208 122.951 120.570 0.289 0.000 2.307 228 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 228 I C 0.439 176.805 176.117 0.415 0.000 1.021 228 I CA -1.092 60.358 61.300 0.251 0.000 1.224 228 I CB 0.870 38.994 38.000 0.206 0.000 1.376 228 I HN 0.500 nan 8.210 nan 0.000 0.470 229 A N 8.305 131.311 122.820 0.310 0.000 2.271 229 A HA 0.775 5.095 4.320 -0.000 0.000 0.317 229 A C -0.317 177.531 177.584 0.440 0.000 1.245 229 A CA -0.468 51.845 52.037 0.461 0.000 0.857 229 A CB 0.585 19.774 19.000 0.316 0.000 1.175 229 A HN 0.627 nan 8.150 nan 0.000 0.512 230 I N 3.642 124.506 120.570 0.490 0.000 2.354 230 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 230 I C -1.099 175.220 176.117 0.336 0.000 1.007 230 I CA -0.304 61.214 61.300 0.362 0.000 1.167 230 I CB 1.232 39.451 38.000 0.365 0.000 1.320 230 I HN 0.473 nan 8.210 nan 0.000 0.458 231 L N 8.430 129.756 121.223 0.172 0.000 2.362 231 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 231 L C -2.410 174.474 176.870 0.024 0.000 1.002 231 L CA -1.651 53.211 54.840 0.036 0.000 0.818 231 L CB 1.749 43.745 42.059 -0.105 0.000 1.298 231 L HN 0.306 nan 8.230 nan 0.000 0.420 232 P HA 0.159 nan 4.420 nan 0.000 0.268 232 P C 0.744 178.124 177.300 0.134 0.000 1.485 232 P CA -0.003 63.147 63.100 0.084 0.000 1.102 232 P CB 0.278 32.111 31.700 0.222 0.000 1.501 233 L N 0.725 122.034 121.223 0.144 0.000 2.131 233 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 233 L C 1.239 178.209 176.870 0.167 0.000 1.092 233 L CA 1.464 56.405 54.840 0.169 0.000 0.759 233 L CB -0.216 41.967 42.059 0.207 0.000 0.903 233 L HN 0.315 nan 8.230 nan 0.000 0.435 234 S N -0.823 114.999 115.700 0.204 0.000 2.614 234 S HA 0.466 4.936 4.470 -0.000 0.000 0.288 234 S C -2.566 172.210 174.600 0.295 0.000 1.137 234 S CA -1.591 56.731 58.200 0.204 0.000 0.992 234 S CB 1.624 64.930 63.200 0.177 0.000 1.026 234 S HN -0.214 nan 8.310 nan 0.000 0.486 235 P HA 0.169 nan 4.420 nan 0.000 0.269 235 P C -0.475 176.942 177.300 0.195 0.000 1.215 235 P CA -0.589 62.681 63.100 0.283 0.000 0.780 235 P CB 0.284 32.089 31.700 0.175 0.000 0.898 236 L N 2.594 123.845 121.223 0.046 0.000 2.453 236 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 236 L C -0.014 176.767 176.870 -0.147 0.000 1.182 236 L CA 1.129 55.752 54.840 -0.362 0.000 0.858 236 L CB -0.440 41.034 42.059 -0.976 0.000 1.120 236 L HN 0.278 nan 8.230 nan 0.000 0.474 237 D N 3.716 124.058 120.400 -0.097 0.000 2.859 237 D HA 0.391 5.031 4.640 -0.000 0.000 0.223 237 D C -1.957 174.360 176.300 0.028 0.000 1.218 237 D CA -0.182 53.806 54.000 -0.020 0.000 0.850 237 D CB 1.762 42.566 40.800 0.006 0.000 1.656 237 D HN 0.299 nan 8.370 nan 0.000 0.484 238 F N 2.436 122.266 119.950 -0.201 0.000 2.588 238 F HA 0.553 5.079 4.527 -0.000 0.000 0.318 238 F C 0.631 176.322 175.800 -0.182 0.000 1.155 238 F CA 0.335 58.148 58.000 -0.310 0.000 0.967 238 F CB 1.018 39.653 39.000 -0.608 0.000 1.236 238 F HN 0.615 nan 8.300 nan 0.000 0.455 239 A N 4.182 126.590 122.820 -0.687 0.000 5.159 239 A HA -0.395 3.925 4.320 -0.000 0.000 0.362 239 A C 1.034 178.401 177.584 -0.362 0.000 1.583 239 A CA 2.723 54.377 52.037 -0.639 0.000 0.689 239 A CB -1.474 16.846 19.000 -1.133 0.000 1.532 239 A HN 0.807 nan 8.150 nan 0.000 0.417 240 Q N -0.181 119.408 119.800 -0.352 0.000 2.140 240 Q HA 0.248 4.588 4.340 -0.000 0.000 0.227 240 Q C -1.002 174.909 176.000 -0.148 0.000 0.798 240 Q CA 0.578 56.267 55.803 -0.190 0.000 0.987 240 Q CB 0.592 29.244 28.738 -0.143 0.000 1.161 240 Q HN 0.731 nan 8.270 nan 0.000 0.480 241 D N 0.636 120.925 120.400 -0.185 0.000 2.422 241 D HA -0.045 4.595 4.640 -0.000 0.000 0.263 241 D C 0.571 176.859 176.300 -0.019 0.000 1.334 241 D CA 0.251 54.209 54.000 -0.071 0.000 1.105 241 D CB 0.446 41.247 40.800 0.002 0.000 1.107 241 D HN 0.143 nan 8.370 nan 0.000 0.522 242 S N 0.402 116.091 115.700 -0.019 0.000 2.626 242 S HA -0.147 4.323 4.470 -0.000 0.000 0.245 242 S C 0.981 175.591 174.600 0.016 0.000 0.973 242 S CA 0.272 58.471 58.200 -0.003 0.000 0.959 242 S CB -0.313 62.885 63.200 -0.003 0.000 0.762 242 S HN 0.301 nan 8.310 nan 0.000 0.539 243 S N -0.397 115.319 115.700 0.027 0.000 2.835 243 S HA 0.430 4.900 4.470 -0.000 0.000 0.248 243 S C -0.054 174.577 174.600 0.051 0.000 1.070 243 S CA -0.655 57.568 58.200 0.038 0.000 1.090 243 S CB -0.193 63.030 63.200 0.037 0.000 0.978 243 S HN 0.190 nan 8.310 nan 0.000 0.510 244 V N 1.649 121.596 119.914 0.055 0.000 2.901 244 V HA 0.305 4.425 4.120 -0.000 0.000 0.307 244 V C 0.461 176.569 176.094 0.024 0.000 1.084 244 V CA 0.365 62.702 62.300 0.063 0.000 1.184 244 V CB 0.568 32.428 31.823 0.061 0.000 0.941 244 V HN 0.707 nan 8.190 nan 0.000 0.493 245 E N 3.135 123.352 120.200 0.029 0.000 2.287 245 E HA 0.595 4.945 4.350 -0.000 0.000 0.274 245 E C -1.270 175.345 176.600 0.024 0.000 0.896 245 E CA -0.583 55.838 56.400 0.035 0.000 0.788 245 E CB 1.750 31.491 29.700 0.068 0.000 1.244 245 E HN 0.729 nan 8.360 nan 0.000 0.408 246 I N 0.385 120.972 120.570 0.028 0.000 2.689 246 I HA 0.720 4.890 4.170 -0.000 0.000 0.299 246 I C -2.678 173.502 176.117 0.104 0.000 1.059 246 I CA -2.937 58.378 61.300 0.025 0.000 1.055 246 I CB 2.069 40.044 38.000 -0.042 0.000 1.243 246 I HN 0.214 nan 8.210 nan 0.000 0.425 247 P HA 0.396 nan 4.420 nan 0.000 0.275 247 P C -0.857 176.444 177.300 0.002 0.000 1.227 247 P CA 0.057 63.174 63.100 0.028 0.000 0.781 247 P CB 0.930 32.624 31.700 -0.010 0.000 0.906 248 I N 1.909 122.429 120.570 -0.084 0.000 2.389 248 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 248 I C 0.035 176.024 176.117 -0.212 0.000 0.999 248 I CA -0.273 60.912 61.300 -0.191 0.000 1.129 248 I CB 1.734 39.494 38.000 -0.400 0.000 1.288 248 I HN 0.110 nan 8.210 nan 0.000 0.444 249 T N 5.637 120.071 114.554 -0.200 0.000 2.786 249 T HA 0.403 4.753 4.350 -0.000 0.000 0.283 249 T C -0.208 174.332 174.700 -0.267 0.000 0.992 249 T CA -0.440 61.539 62.100 -0.202 0.000 0.954 249 T CB 1.764 70.547 68.868 -0.141 0.000 0.934 249 T HN 0.149 nan 8.240 nan 0.000 0.440 250 V N 4.377 124.086 119.914 -0.342 0.000 2.383 250 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 250 V C 0.322 176.239 176.094 -0.295 0.000 1.036 250 V CA -0.444 61.606 62.300 -0.415 0.000 0.889 250 V CB 1.348 32.716 31.823 -0.759 0.000 0.985 250 V HN 0.950 nan 8.190 nan 0.000 0.459 251 T N 6.940 121.376 114.554 -0.197 0.000 2.792 251 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 251 T C -0.393 174.313 174.700 0.010 0.000 0.990 251 T CA -0.166 61.883 62.100 -0.084 0.000 0.960 251 T CB 0.987 69.799 68.868 -0.093 0.000 0.939 251 T HN 0.387 nan 8.240 nan 0.000 0.439 252 I N 2.136 122.753 120.570 0.079 0.000 2.545 252 I HA 0.715 4.885 4.170 -0.000 0.000 0.292 252 I C -0.251 175.974 176.117 0.180 0.000 1.040 252 I CA -1.228 60.132 61.300 0.101 0.000 1.068 252 I CB 1.992 39.946 38.000 -0.077 0.000 1.251 252 I HN 0.652 nan 8.210 nan 0.000 0.424 253 A N 7.132 130.002 122.820 0.083 0.000 2.304 253 A HA 0.802 5.122 4.320 -0.000 0.000 0.314 253 A C -2.706 174.812 177.584 -0.110 0.000 1.187 253 A CA -1.725 50.200 52.037 -0.187 0.000 0.810 253 A CB 0.702 19.234 19.000 -0.779 0.000 1.183 253 A HN 0.326 nan 8.150 nan 0.000 0.487 254 P HA 0.271 nan 4.420 nan 0.000 0.268 254 P C -0.586 176.556 177.300 -0.262 0.000 1.205 254 P CA 0.488 63.439 63.100 -0.247 0.000 0.771 254 P CB 0.477 32.001 31.700 -0.294 0.000 0.858 255 M N 1.749 121.134 119.600 -0.357 0.000 2.464 255 M HA 0.263 4.743 4.480 -0.000 0.000 0.308 255 M C -0.071 176.006 176.300 -0.371 0.000 1.127 255 M CA -0.549 54.568 55.300 -0.304 0.000 0.913 255 M CB 1.715 34.131 32.600 -0.307 0.000 1.689 255 M HN 0.337 nan 8.290 nan 0.000 0.445 256 C N 1.367 120.430 119.300 -0.395 0.000 3.989 256 C HA -0.138 4.322 4.460 -0.000 0.000 0.297 256 C C 0.423 174.946 174.990 -0.778 0.000 1.435 256 C CA 0.099 58.603 59.018 -0.856 0.000 2.040 256 C CB -3.420 23.653 27.740 -1.112 0.000 1.308 256 C HN 0.906 nan 8.230 nan 0.000 0.704 257 S N 1.529 117.031 115.700 -0.331 0.000 2.516 257 S HA 0.401 4.871 4.470 -0.000 0.000 0.282 257 S C 0.194 174.666 174.600 -0.214 0.000 1.286 257 S CA -0.004 58.039 58.200 -0.261 0.000 1.066 257 S CB 0.610 63.832 63.200 0.037 0.000 0.884 257 S HN 0.827 nan 8.310 nan 0.000 0.491 258 E N 1.967 121.848 120.200 -0.532 0.000 2.356 258 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 258 E C -1.690 174.391 176.600 -0.865 0.000 0.904 258 E CA -0.872 55.286 56.400 -0.404 0.000 0.757 258 E CB 1.118 30.811 29.700 -0.012 0.000 1.232 258 E HN 0.400 nan 8.360 nan 0.000 0.442 259 F N 1.069 120.890 119.950 -0.215 0.000 2.551 259 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 259 F C -0.196 175.406 175.800 -0.330 0.000 1.089 259 F CA -0.691 57.071 58.000 -0.395 0.000 0.915 259 F CB 2.353 40.826 39.000 -0.878 0.000 1.186 259 F HN 0.480 nan 8.300 nan 0.000 0.456 260 N N -0.699 117.986 118.700 -0.026 0.000 2.405 260 N HA 0.643 5.382 4.740 -0.000 0.000 0.285 260 N C -0.462 175.186 175.510 0.231 0.000 1.262 260 N CA -0.423 52.673 53.050 0.077 0.000 0.773 260 N CB 2.002 40.499 38.487 0.017 0.000 1.490 260 N HN 0.936 nan 8.380 nan 0.000 0.486 261 G N 0.582 109.539 108.800 0.261 0.000 2.422 261 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.290 261 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.290 261 G C -0.782 174.313 174.900 0.326 0.000 1.059 261 G CA -0.268 45.021 45.100 0.315 0.000 1.242 261 G HN 0.390 nan 8.290 nan 0.000 0.520 262 L N 0.764 122.148 121.223 0.268 0.000 2.380 262 L HA 0.904 5.244 4.340 -0.000 0.000 0.273 262 L C 0.611 177.526 176.870 0.074 0.000 1.138 262 L CA 0.048 54.947 54.840 0.098 0.000 0.832 262 L CB 0.664 42.748 42.059 0.042 0.000 1.124 262 L HN 0.876 nan 8.230 nan 0.000 0.454 263 R N 2.071 122.606 120.500 0.059 0.000 3.720 263 R HA 0.407 4.747 4.340 -0.000 0.000 0.258 263 R C -0.991 175.370 176.300 0.103 0.000 1.014 263 R CA -0.616 55.525 56.100 0.068 0.000 0.849 263 R CB -0.405 29.923 30.300 0.047 0.000 1.669 263 R HN 0.555 nan 8.270 nan 0.000 0.399 264 N N 0.683 119.409 118.700 0.043 0.000 2.415 264 N HA 0.142 4.882 4.740 -0.000 0.000 0.248 264 N C -0.371 175.019 175.510 -0.200 0.000 1.271 264 N CA -0.507 52.536 53.050 -0.012 0.000 0.913 264 N CB 0.814 39.283 38.487 -0.029 0.000 1.129 264 N HN 0.324 nan 8.380 nan 0.000 0.444 265 V N 0.972 120.584 119.914 -0.504 0.000 2.655 265 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 265 V C 0.194 176.106 176.094 -0.303 0.000 1.044 265 V CA 0.013 61.911 62.300 -0.671 0.000 1.095 265 V CB 0.299 31.494 31.823 -1.047 0.000 0.952 265 V HN 0.807 nan 8.190 nan 0.000 0.485 266 T N 7.082 121.535 114.554 -0.169 0.000 2.799 266 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 266 T C 0.196 174.740 174.700 -0.259 0.000 0.947 266 T CA 0.359 62.410 62.100 -0.082 0.000 1.141 266 T CB 0.770 69.736 68.868 0.163 0.000 0.891 266 T HN 0.988 nan 8.240 nan 0.000 0.533 267 A N 6.079 128.760 122.820 -0.231 0.000 2.654 267 A HA 0.572 4.892 4.320 -0.000 0.000 0.345 267 A C -2.131 175.321 177.584 -0.220 0.000 1.368 267 A CA -1.482 50.397 52.037 -0.263 0.000 0.895 267 A CB -0.132 18.756 19.000 -0.186 0.000 1.143 267 A HN 0.546 nan 8.150 nan 0.000 0.490 268 P HA 0.154 nan 4.420 nan 0.000 0.271 268 P C -0.409 176.679 177.300 -0.355 0.000 1.216 268 P CA -0.190 62.713 63.100 -0.328 0.000 0.771 268 P CB 0.685 32.161 31.700 -0.373 0.000 0.864 269 K N 2.646 122.835 120.400 -0.351 0.000 2.315 269 K HA 0.129 4.449 4.320 -0.000 0.000 0.291 269 K C -0.419 176.012 176.600 -0.282 0.000 1.074 269 K CA -0.222 55.929 56.287 -0.225 0.000 0.936 269 K CB -0.279 32.126 32.500 -0.157 0.000 1.049 269 K HN 0.283 nan 8.250 nan 0.000 0.471 270 F N 2.565 122.542 119.950 0.045 0.000 2.664 270 F HA 0.119 4.646 4.527 -0.000 0.000 0.301 270 F C 0.709 176.530 175.800 0.036 0.000 1.126 270 F CA -0.113 57.928 58.000 0.069 0.000 1.373 270 F CB 0.242 39.281 39.000 0.067 0.000 1.042 270 F HN 0.442 nan 8.300 nan 0.000 0.535 271 Q N 0.000 119.882 119.800 0.136 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 271 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481