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 1fsk_1_E DATA FIRST_RESID 1 DATA SEQUENCE NIVLTQSPKS MSVSVGERVT LSCKASENVD TYVFWFQQKP DQSPKLLLYG DATA SEQUENCE PSNRYTGVPD RFTGSGSTTD FTLTISSVQA EDLADYHCGQ SYSYPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.541 175.510 0.051 0.000 1.280 1 N CA 0.000 53.077 53.050 0.045 0.000 0.885 1 N CB 0.000 38.507 38.487 0.032 0.000 1.341 2 I N 1.314 121.919 120.570 0.059 0.000 2.934 2 I HA 0.493 4.662 4.170 -0.002 0.000 0.315 2 I C 0.132 176.264 176.117 0.024 0.000 0.997 2 I CA -1.129 60.200 61.300 0.050 0.000 1.184 2 I CB 1.459 39.497 38.000 0.063 0.000 1.400 2 I HN 0.273 nan 8.210 nan 0.000 0.549 3 V N 3.339 123.261 119.914 0.013 0.000 2.447 3 V HA 0.487 4.606 4.120 -0.002 0.000 0.292 3 V C -0.769 175.317 176.094 -0.012 0.000 1.021 3 V CA -0.704 61.600 62.300 0.008 0.000 0.850 3 V CB 1.244 33.079 31.823 0.021 0.000 1.005 3 V HN 0.463 nan 8.190 nan 0.000 0.426 4 L N 4.551 125.753 121.223 -0.035 0.000 2.260 4 L HA 0.547 4.886 4.340 -0.002 0.000 0.289 4 L C 0.425 177.286 176.870 -0.016 0.000 1.057 4 L CA 0.021 54.819 54.840 -0.069 0.000 0.811 4 L CB 1.308 43.276 42.059 -0.153 0.000 1.184 4 L HN 0.696 nan 8.230 nan 0.000 0.429 5 T N 3.313 117.867 114.554 0.001 0.000 2.758 5 T HA 0.324 4.673 4.350 -0.002 0.000 0.285 5 T C -0.213 174.519 174.700 0.052 0.000 0.981 5 T CA -0.596 61.524 62.100 0.033 0.000 0.965 5 T CB 1.141 70.031 68.868 0.038 0.000 0.927 5 T HN 0.470 nan 8.240 nan 0.000 0.448 6 Q N 2.050 121.893 119.800 0.072 0.000 2.245 6 Q HA 0.684 5.023 4.340 -0.002 0.000 0.256 6 Q C -0.509 175.551 176.000 0.099 0.000 0.942 6 Q CA -0.816 55.051 55.803 0.107 0.000 0.896 6 Q CB 1.865 30.684 28.738 0.134 0.000 1.272 6 Q HN 0.798 nan 8.270 nan 0.000 0.442 7 S N 0.900 116.664 115.700 0.107 0.000 2.533 7 S HA 0.639 5.108 4.470 -0.002 0.000 0.271 7 S C -2.745 171.901 174.600 0.077 0.000 1.143 7 S CA -1.208 57.041 58.200 0.082 0.000 0.891 7 S CB 1.874 65.113 63.200 0.065 0.000 1.105 7 S HN 0.391 nan 8.310 nan 0.000 0.468 8 P HA 0.421 nan 4.420 nan 0.000 0.279 8 P C 0.299 177.637 177.300 0.062 0.000 1.282 8 P CA -0.453 62.679 63.100 0.053 0.000 0.788 8 P CB 0.850 32.574 31.700 0.041 0.000 1.139 9 K N -0.258 120.175 120.400 0.054 0.000 2.211 9 K HA -0.007 4.312 4.320 -0.002 0.000 0.203 9 K C 0.747 177.383 176.600 0.060 0.000 1.050 9 K CA 0.977 57.299 56.287 0.058 0.000 0.945 9 K CB -0.329 32.199 32.500 0.048 0.000 0.732 9 K HN 0.658 nan 8.250 nan 0.000 0.451 10 S N -1.757 113.976 115.700 0.055 0.000 2.565 10 S HA 0.592 5.061 4.470 -0.002 0.000 0.269 10 S C -0.831 173.799 174.600 0.050 0.000 1.153 10 S CA -1.139 57.096 58.200 0.058 0.000 0.835 10 S CB 1.222 64.455 63.200 0.055 0.000 1.122 10 S HN -0.037 nan 8.310 nan 0.000 0.462 11 M N 1.805 121.436 119.600 0.052 0.000 2.446 11 M HA 0.516 4.995 4.480 -0.002 0.000 0.294 11 M C -1.299 175.028 176.300 0.045 0.000 1.158 11 M CA -0.486 54.837 55.300 0.037 0.000 0.899 11 M CB 2.735 35.345 32.600 0.017 0.000 1.687 11 M HN 0.755 nan 8.290 nan 0.000 0.455 12 S N 2.316 118.041 115.700 0.042 0.000 2.659 12 S HA 0.750 5.219 4.470 -0.002 0.000 0.312 12 S C -0.804 173.819 174.600 0.040 0.000 1.114 12 S CA -0.760 57.473 58.200 0.055 0.000 1.063 12 S CB 1.533 64.779 63.200 0.076 0.000 0.996 12 S HN 0.566 nan 8.310 nan 0.000 0.478 13 V N 0.724 120.657 119.914 0.031 0.000 3.181 13 V HA 0.827 4.946 4.120 -0.002 0.000 0.308 13 V C -0.388 175.714 176.094 0.014 0.000 1.214 13 V CA -0.927 61.381 62.300 0.014 0.000 1.053 13 V CB 1.840 33.655 31.823 -0.014 0.000 1.069 13 V HN 0.614 nan 8.190 nan 0.000 0.441 14 S N 0.884 116.588 115.700 0.007 0.000 2.616 14 S HA 0.553 5.022 4.470 -0.002 0.000 0.277 14 S C -0.023 174.566 174.600 -0.017 0.000 1.234 14 S CA -0.085 58.117 58.200 0.003 0.000 1.028 14 S CB 1.550 64.758 63.200 0.013 0.000 0.988 14 S HN 1.735 nan 8.310 nan 0.000 0.522 15 V N 2.650 122.551 119.914 -0.023 0.000 2.458 15 V HA 0.496 4.615 4.120 -0.002 0.000 0.287 15 V C 1.014 177.087 176.094 -0.034 0.000 1.009 15 V CA 1.635 63.915 62.300 -0.033 0.000 1.091 15 V CB -0.387 31.416 31.823 -0.033 0.000 0.960 15 V HN 1.252 nan 8.190 nan 0.000 0.476 16 G N 3.792 112.564 108.800 -0.047 0.000 2.545 16 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.195 16 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.195 16 G C 0.261 175.126 174.900 -0.058 0.000 1.009 16 G CA 0.088 45.158 45.100 -0.049 0.000 0.703 16 G HN 0.763 nan 8.290 nan 0.000 0.479 17 E N 0.556 120.724 120.200 -0.053 0.000 2.455 17 E HA 0.287 4.636 4.350 -0.002 0.000 0.259 17 E C 0.355 176.907 176.600 -0.081 0.000 1.245 17 E CA 0.082 56.448 56.400 -0.056 0.000 1.013 17 E CB 0.504 30.178 29.700 -0.043 0.000 0.978 17 E HN 0.373 nan 8.360 nan 0.000 0.479 18 R N 0.559 121.012 120.500 -0.079 0.000 2.637 18 R HA 0.490 4.829 4.340 -0.002 0.000 0.291 18 R C -1.529 174.711 176.300 -0.100 0.000 0.963 18 R CA -0.483 55.557 56.100 -0.101 0.000 0.901 18 R CB 1.313 31.561 30.300 -0.087 0.000 1.160 18 R HN 0.265 nan 8.270 nan 0.000 0.457 19 V N 1.680 121.514 119.914 -0.133 0.000 3.049 19 V HA 0.520 4.639 4.120 -0.002 0.000 0.309 19 V C -0.811 175.190 176.094 -0.156 0.000 1.148 19 V CA -0.721 61.501 62.300 -0.130 0.000 0.990 19 V CB 2.682 34.419 31.823 -0.143 0.000 1.039 19 V HN 0.872 nan 8.190 nan 0.000 0.430 20 T N 4.427 118.902 114.554 -0.132 0.000 2.991 20 T HA 0.560 4.909 4.350 -0.002 0.000 0.303 20 T C -1.116 173.516 174.700 -0.114 0.000 1.015 20 T CA -0.411 61.605 62.100 -0.140 0.000 1.007 20 T CB 1.122 69.931 68.868 -0.097 0.000 1.034 20 T HN 0.270 nan 8.240 nan 0.000 0.446 21 L N 2.807 123.932 121.223 -0.164 0.000 2.344 21 L HA 0.774 5.113 4.340 -0.002 0.000 0.272 21 L C 0.708 177.614 176.870 0.059 0.000 1.035 21 L CA -0.600 54.200 54.840 -0.067 0.000 0.807 21 L CB 1.585 43.568 42.059 -0.126 0.000 1.237 21 L HN 0.782 nan 8.230 nan 0.000 0.442 22 S N 0.869 116.687 115.700 0.196 0.000 2.513 22 S HA 0.576 5.045 4.470 -0.002 0.000 0.299 22 S C -0.947 173.864 174.600 0.351 0.000 1.087 22 S CA -0.593 57.770 58.200 0.271 0.000 1.012 22 S CB 1.848 65.138 63.200 0.150 0.000 1.044 22 S HN 0.700 nan 8.310 nan 0.000 0.485 23 C N 4.505 124.015 119.300 0.349 0.000 2.446 23 C HA 0.778 5.237 4.460 -0.002 0.000 0.329 23 C C -1.520 173.571 174.990 0.167 0.000 1.166 23 C CA -0.558 58.546 59.018 0.143 0.000 1.341 23 C CB 0.668 28.299 27.740 -0.181 0.000 1.970 23 C HN 0.931 nan 8.230 nan 0.000 0.452 24 K N 4.458 124.917 120.400 0.097 0.000 2.413 24 K HA 0.690 5.009 4.320 -0.002 0.000 0.257 24 K C -0.310 176.321 176.600 0.051 0.000 0.946 24 K CA -0.102 56.250 56.287 0.108 0.000 0.823 24 K CB 1.776 34.325 32.500 0.081 0.000 1.109 24 K HN 0.783 nan 8.250 nan 0.000 0.427 25 A N 1.215 124.073 122.820 0.063 0.000 2.293 25 A HA 0.348 4.667 4.320 -0.002 0.000 0.302 25 A C 1.026 178.625 177.584 0.024 0.000 1.119 25 A CA -0.352 51.692 52.037 0.012 0.000 0.823 25 A CB 0.472 19.463 19.000 -0.016 0.000 1.097 25 A HN 0.727 nan 8.150 nan 0.000 0.491 26 S N -0.018 115.691 115.700 0.016 0.000 2.603 26 S HA 0.126 4.595 4.470 -0.002 0.000 0.229 26 S C 0.368 174.981 174.600 0.023 0.000 0.972 26 S CA 0.941 59.154 58.200 0.022 0.000 0.935 26 S CB -0.389 62.826 63.200 0.026 0.000 0.769 26 S HN 0.750 nan 8.310 nan 0.000 0.536 27 E N 0.059 120.268 120.200 0.015 0.000 2.394 27 E HA 0.288 4.637 4.350 -0.002 0.000 0.266 27 E C -1.359 175.213 176.600 -0.048 0.000 1.065 27 E CA -1.007 55.395 56.400 0.002 0.000 0.885 27 E CB 0.409 30.131 29.700 0.038 0.000 1.659 27 E HN 0.130 nan 8.360 nan 0.000 0.462 28 N N 1.044 119.681 118.700 -0.105 0.000 2.529 28 N HA 0.136 4.875 4.740 -0.002 0.000 0.278 28 N C 0.079 175.275 175.510 -0.522 0.000 1.146 28 N CA 0.180 53.110 53.050 -0.199 0.000 0.980 28 N CB 1.482 39.871 38.487 -0.163 0.000 1.124 28 N HN 0.383 nan 8.380 nan 0.000 0.458 29 V N -1.096 118.554 119.914 -0.439 0.000 3.337 29 V HA 0.279 4.398 4.120 -0.002 0.000 0.307 29 V C 0.518 176.415 176.094 -0.330 0.000 1.505 29 V CA -0.177 61.745 62.300 -0.630 0.000 1.072 29 V CB -0.201 31.492 31.823 -0.216 0.000 0.929 29 V HN 0.675 nan 8.190 nan 0.000 0.455 30 D N 2.707 122.959 120.400 -0.246 0.000 4.508 30 D HA -0.278 4.361 4.640 -0.002 0.000 0.178 30 D C 1.290 177.505 176.300 -0.142 0.000 0.644 30 D CA 3.334 57.212 54.000 -0.203 0.000 1.244 30 D CB -1.506 39.127 40.800 -0.278 0.000 0.727 30 D HN 0.838 nan 8.370 nan 0.000 0.495 31 T N -2.963 111.349 114.554 -0.404 0.000 3.262 31 T HA 0.283 4.632 4.350 -0.002 0.000 0.300 31 T C 0.609 175.170 174.700 -0.232 0.000 0.959 31 T CA -0.381 61.590 62.100 -0.215 0.000 0.936 31 T CB -0.639 68.099 68.868 -0.216 0.000 1.169 31 T HN 0.355 nan 8.240 nan 0.000 0.532 32 Y N 1.991 122.327 120.300 0.060 0.000 3.007 32 Y HA 0.507 5.056 4.550 -0.001 0.000 0.390 32 Y C 0.263 176.122 175.900 -0.070 0.000 1.065 32 Y CA -0.805 57.327 58.100 0.052 0.000 1.845 32 Y CB -0.282 38.241 38.460 0.105 0.000 1.828 32 Y HN 0.110 nan 8.280 nan 0.000 0.458 33 V N 1.023 120.878 119.914 -0.099 0.000 2.864 33 V HA 0.599 4.718 4.120 -0.002 0.000 0.314 33 V C -0.445 175.483 176.094 -0.276 0.000 1.073 33 V CA -1.173 60.807 62.300 -0.534 0.000 0.956 33 V CB 1.973 33.170 31.823 -1.044 0.000 1.023 33 V HN 0.271 nan 8.190 nan 0.000 0.435 34 F N -0.035 119.624 119.950 -0.485 0.000 2.693 34 F HA 0.768 5.294 4.527 -0.002 0.000 0.309 34 F C -1.807 173.623 175.800 -0.617 0.000 1.129 34 F CA -1.490 56.269 58.000 -0.401 0.000 0.948 34 F CB 1.032 39.822 39.000 -0.349 0.000 1.315 34 F HN 0.378 nan 8.300 nan 0.000 0.447 35 W N 1.461 122.641 121.300 -0.200 0.000 2.666 35 W HA 0.761 5.420 4.660 -0.001 0.000 0.334 35 W C -1.559 174.814 176.519 -0.243 0.000 1.051 35 W CA -0.768 56.466 57.345 -0.185 0.000 1.224 35 W CB 1.829 31.282 29.460 -0.012 0.000 1.405 35 W HN 0.364 nan 8.180 nan 0.000 0.513 36 F N 1.385 121.615 119.950 0.466 0.000 2.522 36 F HA 0.376 4.902 4.527 -0.002 0.000 0.324 36 F C 0.183 176.115 175.800 0.220 0.000 1.077 36 F CA -1.221 56.966 58.000 0.312 0.000 0.944 36 F CB 1.958 41.129 39.000 0.286 0.000 1.175 36 F HN 0.147 nan 8.300 nan 0.000 0.468 37 Q N 3.494 123.444 119.800 0.251 0.000 2.363 37 Q HA 0.245 4.584 4.340 -0.002 0.000 0.265 37 Q C -1.432 174.498 176.000 -0.117 0.000 1.032 37 Q CA -0.631 55.076 55.803 -0.160 0.000 0.746 37 Q CB 1.669 30.295 28.738 -0.187 0.000 1.237 37 Q HN 0.782 nan 8.270 nan 0.000 0.475 38 Q N 4.486 124.187 119.800 -0.165 0.000 2.394 38 Q HA 0.309 4.648 4.340 -0.002 0.000 0.259 38 Q C -1.063 174.862 176.000 -0.126 0.000 1.021 38 Q CA -0.384 55.375 55.803 -0.074 0.000 0.805 38 Q CB 1.047 29.815 28.738 0.050 0.000 1.226 38 Q HN 0.469 nan 8.270 nan 0.000 0.476 39 K N 3.388 123.729 120.400 -0.099 0.000 2.120 39 K HA 0.314 4.633 4.320 -0.002 0.000 0.245 39 K C -2.243 174.324 176.600 -0.055 0.000 1.024 39 K CA -1.637 54.602 56.287 -0.080 0.000 0.906 39 K CB 0.351 32.819 32.500 -0.053 0.000 1.051 39 K HN 0.500 nan 8.250 nan 0.000 0.491 40 P HA -0.082 nan 4.420 nan 0.000 0.267 40 P C -1.050 176.229 177.300 -0.033 0.000 1.209 40 P CA 0.419 63.495 63.100 -0.039 0.000 0.763 40 P CB 0.375 32.048 31.700 -0.045 0.000 0.816 41 D N 0.970 121.353 120.400 -0.028 0.000 2.716 41 D HA -0.140 4.499 4.640 -0.002 0.000 0.239 41 D C -0.332 175.951 176.300 -0.029 0.000 1.125 41 D CA 1.160 55.145 54.000 -0.026 0.000 0.681 41 D CB -1.059 39.727 40.800 -0.024 0.000 1.070 41 D HN 0.616 nan 8.370 nan 0.000 0.432 42 Q N -0.758 119.022 119.800 -0.033 0.000 2.353 42 Q HA 0.395 4.734 4.340 -0.002 0.000 0.275 42 Q C -0.148 175.826 176.000 -0.044 0.000 1.029 42 Q CA -0.772 55.011 55.803 -0.034 0.000 0.848 42 Q CB 1.913 30.633 28.738 -0.029 0.000 1.390 42 Q HN 0.177 nan 8.270 nan 0.000 0.401 43 S N 0.922 116.593 115.700 -0.049 0.000 2.579 43 S HA 0.381 4.850 4.470 -0.002 0.000 0.275 43 S C -2.338 172.215 174.600 -0.078 0.000 1.345 43 S CA -0.884 57.270 58.200 -0.076 0.000 1.031 43 S CB 0.075 63.233 63.200 -0.071 0.000 0.892 43 S HN 0.256 nan 8.310 nan 0.000 0.529 44 P HA 0.245 nan 4.420 nan 0.000 0.269 44 P C -0.700 176.585 177.300 -0.026 0.000 1.217 44 P CA -0.189 62.842 63.100 -0.116 0.000 0.783 44 P CB 0.316 31.793 31.700 -0.373 0.000 0.898 45 K N 1.012 121.481 120.400 0.115 0.000 2.371 45 K HA 0.438 4.757 4.320 -0.002 0.000 0.251 45 K C -1.008 175.826 176.600 0.389 0.000 0.934 45 K CA -1.041 55.359 56.287 0.188 0.000 0.798 45 K CB 1.455 34.026 32.500 0.118 0.000 1.204 45 K HN 0.218 nan 8.250 nan 0.000 0.427 46 L N 4.298 125.748 121.223 0.379 0.000 2.456 46 L HA 0.067 4.406 4.340 -0.002 0.000 0.277 46 L C 0.195 177.230 176.870 0.275 0.000 1.124 46 L CA 0.260 55.291 54.840 0.318 0.000 0.880 46 L CB 0.154 42.197 42.059 -0.027 0.000 1.192 46 L HN 0.736 nan 8.230 nan 0.000 0.463 47 L N 5.374 126.719 121.223 0.203 0.000 2.208 47 L HA 0.284 4.623 4.340 -0.002 0.000 0.196 47 L C 0.033 176.992 176.870 0.149 0.000 1.130 47 L CA 0.912 55.821 54.840 0.116 0.000 0.791 47 L CB -0.059 42.048 42.059 0.081 0.000 0.969 47 L HN 0.489 nan 8.230 nan 0.000 0.468 48 L N 0.887 122.213 121.223 0.173 0.000 2.295 48 L HA 0.268 4.608 4.340 -0.002 0.000 0.281 48 L C -1.208 175.751 176.870 0.149 0.000 1.018 48 L CA -0.611 54.318 54.840 0.148 0.000 0.841 48 L CB 0.531 42.712 42.059 0.203 0.000 1.218 48 L HN 0.273 nan 8.230 nan 0.000 0.424 49 Y N 2.417 122.784 120.300 0.110 0.000 2.365 49 Y HA 0.700 5.249 4.550 -0.002 0.000 0.340 49 Y C 0.754 176.717 175.900 0.105 0.000 1.016 49 Y CA -0.952 57.163 58.100 0.024 0.000 1.196 49 Y CB 0.498 38.909 38.460 -0.081 0.000 1.167 49 Y HN 0.855 nan 8.280 nan 0.000 0.509 50 G N 5.127 114.019 108.800 0.153 0.000 2.892 50 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.686 50 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.686 50 G C -2.713 172.198 174.900 0.018 0.000 1.244 50 G CA -0.783 44.364 45.100 0.078 0.000 0.947 50 G HN 0.800 nan 8.290 nan 0.000 0.584 51 P HA 0.190 nan 4.420 nan 0.000 0.269 51 P C 0.943 178.286 177.300 0.071 0.000 1.205 51 P CA 1.538 64.762 63.100 0.207 0.000 0.780 51 P CB 0.551 32.455 31.700 0.339 0.000 0.858 52 S N -0.353 115.391 115.700 0.073 0.000 3.521 52 S HA -0.213 4.256 4.470 -0.002 0.000 0.362 52 S C -0.129 174.428 174.600 -0.071 0.000 1.044 52 S CA 0.725 58.923 58.200 -0.003 0.000 1.091 52 S CB -2.573 60.627 63.200 0.000 0.000 0.908 52 S HN 0.684 nan 8.310 nan 0.000 0.473 53 N N 1.156 119.760 118.700 -0.159 0.000 2.581 53 N HA 0.244 4.983 4.740 -0.002 0.000 0.279 53 N C -0.762 174.570 175.510 -0.297 0.000 1.124 53 N CA -0.572 52.279 53.050 -0.333 0.000 0.833 53 N CB 1.572 39.602 38.487 -0.763 0.000 1.338 53 N HN 0.420 nan 8.380 nan 0.000 0.533 54 R N 1.769 122.242 120.500 -0.045 0.000 2.421 54 R HA 0.069 4.408 4.340 -0.002 0.000 0.305 54 R C 0.127 176.597 176.300 0.283 0.000 1.039 54 R CA 0.010 56.165 56.100 0.093 0.000 1.003 54 R CB 0.601 30.962 30.300 0.102 0.000 0.959 54 R HN 0.510 nan 8.270 nan 0.000 0.427 55 Y N 1.978 122.427 120.300 0.248 0.000 2.385 55 Y HA -0.067 4.482 4.550 -0.002 0.000 0.346 55 Y C 0.599 176.601 175.900 0.171 0.000 1.270 55 Y CA -0.139 58.178 58.100 0.362 0.000 1.472 55 Y CB 0.840 39.472 38.460 0.288 0.000 1.354 55 Y HN 0.486 nan 8.280 nan 0.000 0.611 56 T N 3.889 118.020 114.554 -0.704 0.000 2.765 56 T HA 0.233 4.582 4.350 -0.002 0.000 0.275 56 T C 0.673 175.164 174.700 -0.348 0.000 1.007 56 T CA 1.627 63.396 62.100 -0.551 0.000 1.175 56 T CB -0.579 67.842 68.868 -0.745 0.000 0.993 56 T HN 1.092 nan 8.240 nan 0.000 0.510 57 G N 3.063 111.776 108.800 -0.144 0.000 4.240 57 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.254 57 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.254 57 G C 0.162 175.064 174.900 0.003 0.000 1.712 57 G CA -0.421 44.641 45.100 -0.063 0.000 1.374 57 G HN 1.117 nan 8.290 nan 0.000 0.631 58 V N 4.401 124.323 119.914 0.012 0.000 3.141 58 V HA 0.068 4.187 4.120 -0.002 0.000 0.280 58 V C -0.866 175.318 176.094 0.150 0.000 1.388 58 V CA 0.806 63.133 62.300 0.045 0.000 1.417 58 V CB -0.631 31.192 31.823 0.000 0.000 0.805 58 V HN 0.705 nan 8.190 nan 0.000 0.434 59 P HA 0.143 nan 4.420 nan 0.000 0.271 59 P C 0.407 177.845 177.300 0.230 0.000 1.218 59 P CA -0.374 62.859 63.100 0.221 0.000 0.780 59 P CB 0.665 32.492 31.700 0.213 0.000 0.901 60 D N 2.795 123.260 120.400 0.108 0.000 2.411 60 D HA -0.160 4.479 4.640 -0.002 0.000 0.226 60 D C 1.157 177.462 176.300 0.008 0.000 0.988 60 D CA 0.675 54.713 54.000 0.064 0.000 0.938 60 D CB -0.301 40.516 40.800 0.028 0.000 0.883 60 D HN 0.508 nan 8.370 nan 0.000 0.525 61 R N -0.104 120.367 120.500 -0.049 0.000 2.236 61 R HA 0.063 4.402 4.340 -0.002 0.000 0.208 61 R C 0.275 176.363 176.300 -0.355 0.000 1.036 61 R CA 0.277 56.231 56.100 -0.243 0.000 1.001 61 R CB -0.177 29.899 30.300 -0.372 0.000 0.896 61 R HN 0.123 nan 8.270 nan 0.000 0.464 62 F N 1.501 121.420 119.950 -0.052 0.000 2.404 62 F HA 0.305 4.831 4.527 -0.001 0.000 0.339 62 F C 0.806 176.555 175.800 -0.087 0.000 1.105 62 F CA -0.230 57.722 58.000 -0.080 0.000 1.087 62 F CB 1.778 40.755 39.000 -0.038 0.000 1.143 62 F HN -0.076 nan 8.300 nan 0.000 0.491 63 T N -0.335 114.248 114.554 0.049 0.000 2.749 63 T HA 0.860 5.209 4.350 -0.002 0.000 0.310 63 T C -0.679 173.968 174.700 -0.088 0.000 1.496 63 T CA -0.764 61.327 62.100 -0.016 0.000 1.006 63 T CB 1.562 70.410 68.868 -0.034 0.000 1.457 63 T HN 0.969 nan 8.240 nan 0.000 0.497 64 G N -0.333 108.429 108.800 -0.064 0.000 2.606 64 G HA2 0.846 4.805 3.960 -0.002 0.000 0.300 64 G HA3 0.846 4.805 3.960 -0.002 0.000 0.300 64 G C -0.966 173.944 174.900 0.017 0.000 1.360 64 G CA -0.141 44.921 45.100 -0.063 0.000 0.783 64 G HN 1.995 nan 8.290 nan 0.000 0.484 65 S N -2.119 113.630 115.700 0.082 0.000 2.627 65 S HA 0.935 5.404 4.470 -0.002 0.000 0.268 65 S C -0.207 174.413 174.600 0.034 0.000 1.130 65 S CA 0.538 58.771 58.200 0.054 0.000 0.819 65 S CB 1.304 64.496 63.200 -0.014 0.000 1.100 65 S HN 2.909 nan 8.310 nan 0.000 0.465 66 G N 0.081 108.810 108.800 -0.119 0.000 2.353 66 G HA2 0.562 4.521 3.960 -0.002 0.000 0.424 66 G HA3 0.562 4.521 3.960 -0.002 0.000 0.424 66 G C -0.553 173.999 174.900 -0.579 0.000 1.320 66 G CA 0.402 45.223 45.100 -0.466 0.000 0.995 66 G HN 2.692 nan 8.290 nan 0.000 0.580 67 S N -2.848 112.274 115.700 -0.964 0.000 2.688 67 S HA 0.803 5.272 4.470 -0.002 0.000 0.266 67 S C 0.621 174.913 174.600 -0.513 0.000 1.061 67 S CA 0.652 58.524 58.200 -0.547 0.000 0.844 67 S CB 1.005 64.062 63.200 -0.239 0.000 1.103 67 S HN 2.684 nan 8.310 nan 0.000 0.471 68 T N 0.517 114.946 114.554 -0.208 0.000 13.777 68 T HA -0.290 4.059 4.350 -0.002 0.000 0.419 68 T C 1.178 175.842 174.700 -0.060 0.000 1.441 68 T CA 2.916 64.929 62.100 -0.145 0.000 2.345 68 T CB -2.110 66.661 68.868 -0.161 0.000 2.780 68 T HN 1.759 nan 8.240 nan 0.000 0.449 69 T N 0.475 114.962 114.554 -0.112 0.000 3.029 69 T HA 0.263 4.612 4.350 -0.002 0.000 0.256 69 T C -1.424 173.345 174.700 0.115 0.000 0.914 69 T CA 0.556 62.694 62.100 0.064 0.000 0.880 69 T CB 0.361 69.235 68.868 0.009 0.000 1.246 69 T HN 0.385 nan 8.240 nan 0.000 0.523 70 D N 0.941 121.231 120.400 -0.183 0.000 2.391 70 D HA 0.580 5.219 4.640 -0.002 0.000 0.245 70 D C -0.996 175.113 176.300 -0.318 0.000 1.069 70 D CA -0.121 53.837 54.000 -0.069 0.000 0.831 70 D CB 1.227 41.989 40.800 -0.062 0.000 1.204 70 D HN 0.336 nan 8.370 nan 0.000 0.503 71 F N -0.083 119.903 119.950 0.061 0.000 2.620 71 F HA 0.638 5.164 4.527 -0.002 0.000 0.320 71 F C 0.454 176.422 175.800 0.279 0.000 1.069 71 F CA -0.979 57.112 58.000 0.151 0.000 0.953 71 F CB 2.485 41.583 39.000 0.162 0.000 1.322 71 F HN 0.106 nan 8.300 nan 0.000 0.479 72 T N 0.188 115.018 114.554 0.461 0.000 3.041 72 T HA 0.604 4.953 4.350 -0.002 0.000 0.321 72 T C -1.905 172.701 174.700 -0.158 0.000 1.184 72 T CA -0.727 61.493 62.100 0.199 0.000 1.050 72 T CB 1.650 70.546 68.868 0.046 0.000 1.159 72 T HN 0.602 nan 8.240 nan 0.000 0.469 73 L N 3.078 123.900 121.223 -0.668 0.000 2.309 73 L HA 0.886 5.225 4.340 -0.002 0.000 0.282 73 L C -0.065 176.526 176.870 -0.465 0.000 1.036 73 L CA 0.176 54.482 54.840 -0.889 0.000 0.806 73 L CB 1.686 42.806 42.059 -1.564 0.000 1.220 73 L HN 1.159 nan 8.230 nan 0.000 0.429 74 T N 3.351 117.717 114.554 -0.314 0.000 2.916 74 T HA 0.683 5.032 4.350 -0.002 0.000 0.298 74 T C -0.562 173.993 174.700 -0.242 0.000 1.031 74 T CA -0.574 61.382 62.100 -0.241 0.000 0.993 74 T CB 0.830 69.596 68.868 -0.170 0.000 1.045 74 T HN 0.500 nan 8.240 nan 0.000 0.454 75 I N 3.613 124.010 120.570 -0.289 0.000 2.362 75 I HA 0.266 4.435 4.170 -0.002 0.000 0.289 75 I C 1.717 177.672 176.117 -0.271 0.000 0.994 75 I CA -1.021 60.046 61.300 -0.389 0.000 1.158 75 I CB 1.989 39.687 38.000 -0.504 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 4.286 119.840 115.700 -0.244 0.000 2.351 76 S HA -0.137 4.332 4.470 -0.002 0.000 0.220 76 S C 0.886 175.393 174.600 -0.154 0.000 1.035 76 S CA 1.163 59.262 58.200 -0.167 0.000 1.031 76 S CB -0.329 62.786 63.200 -0.142 0.000 0.928 76 S HN 0.758 nan 8.310 nan 0.000 0.433 77 S N 1.208 116.803 115.700 -0.176 0.000 2.524 77 S HA 0.600 5.069 4.470 -0.002 0.000 0.227 77 S C -0.490 174.014 174.600 -0.161 0.000 1.304 77 S CA -0.974 57.142 58.200 -0.140 0.000 1.185 77 S CB 0.868 64.007 63.200 -0.102 0.000 1.104 77 S HN 0.306 nan 8.310 nan 0.000 0.475 78 V N 3.636 123.453 119.914 -0.160 0.000 2.872 78 V HA -0.004 4.115 4.120 -0.002 0.000 0.302 78 V C 0.411 176.449 176.094 -0.093 0.000 1.166 78 V CA 0.526 62.740 62.300 -0.143 0.000 1.298 78 V CB -0.156 31.607 31.823 -0.100 0.000 0.894 78 V HN 0.814 nan 8.190 nan 0.000 0.509 79 Q N 2.293 122.053 119.800 -0.066 0.000 2.486 79 Q HA 0.640 4.979 4.340 -0.002 0.000 0.274 79 Q C 1.039 177.032 176.000 -0.011 0.000 1.076 79 Q CA -0.144 55.639 55.803 -0.033 0.000 0.872 79 Q CB 1.572 30.301 28.738 -0.016 0.000 1.383 79 Q HN 0.697 nan 8.270 nan 0.000 0.478 80 A N 0.219 123.032 122.820 -0.013 0.000 2.119 80 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 80 A C 1.377 178.961 177.584 -0.000 0.000 1.153 80 A CA 1.238 53.264 52.037 -0.019 0.000 0.692 80 A CB -0.041 18.939 19.000 -0.034 0.000 0.799 80 A HN 0.594 nan 8.150 nan 0.000 0.458 81 E N 0.886 121.101 120.200 0.025 0.000 2.051 81 E HA -0.079 4.271 4.350 -0.002 0.000 0.189 81 E C 0.901 177.559 176.600 0.097 0.000 0.979 81 E CA 1.059 57.488 56.400 0.049 0.000 0.803 81 E CB -0.416 29.323 29.700 0.065 0.000 0.761 81 E HN 0.464 nan 8.360 nan 0.000 0.451 82 D N 0.691 121.181 120.400 0.150 0.000 2.417 82 D HA -0.105 4.534 4.640 -0.002 0.000 0.225 82 D C 0.187 176.655 176.300 0.280 0.000 0.983 82 D CA 0.259 54.429 54.000 0.285 0.000 0.949 82 D CB -0.379 40.557 40.800 0.228 0.000 0.879 82 D HN 0.073 nan 8.370 nan 0.000 0.520 83 L N 0.437 121.743 121.223 0.139 0.000 2.500 83 L HA 0.372 4.711 4.340 -0.002 0.000 0.272 83 L C -0.021 176.894 176.870 0.074 0.000 1.149 83 L CA -0.258 54.643 54.840 0.102 0.000 0.897 83 L CB -0.319 41.749 42.059 0.014 0.000 1.178 83 L HN 0.035 nan 8.230 nan 0.000 0.473 84 A N 3.997 126.873 122.820 0.093 0.000 2.438 84 A HA 0.502 4.821 4.320 -0.002 0.000 0.301 84 A C -1.726 175.773 177.584 -0.142 0.000 1.101 84 A CA -0.617 51.346 52.037 -0.124 0.000 0.621 84 A CB 0.386 19.148 19.000 -0.396 0.000 1.350 84 A HN 0.543 nan 8.150 nan 0.000 0.496 85 D N -0.048 120.185 120.400 -0.279 0.000 2.349 85 D HA 0.589 5.228 4.640 -0.002 0.000 0.232 85 D C -1.592 174.426 176.300 -0.470 0.000 1.071 85 D CA 0.215 54.073 54.000 -0.237 0.000 0.832 85 D CB 0.397 41.086 40.800 -0.184 0.000 1.086 85 D HN 0.291 nan 8.370 nan 0.000 0.504 86 Y N 2.982 123.187 120.300 -0.157 0.000 2.320 86 Y HA 0.331 4.880 4.550 -0.002 0.000 0.334 86 Y C 0.741 176.607 175.900 -0.056 0.000 1.055 86 Y CA -0.413 57.679 58.100 -0.014 0.000 1.143 86 Y CB 1.098 39.629 38.460 0.119 0.000 1.193 86 Y HN 0.354 nan 8.280 nan 0.000 0.477 87 H N 1.168 120.518 119.070 0.467 0.000 2.670 87 H HA 0.513 5.068 4.556 -0.001 0.000 0.361 87 H C -0.989 174.461 175.328 0.204 0.000 1.169 87 H CA -0.882 55.385 56.048 0.365 0.000 1.198 87 H CB 2.104 32.086 29.762 0.367 0.000 1.700 87 H HN 0.598 nan 8.280 nan 0.000 0.542 88 C N 0.976 120.354 119.300 0.130 0.000 2.455 88 C HA 0.753 5.212 4.460 -0.002 0.000 0.320 88 C C 0.390 175.203 174.990 -0.295 0.000 1.226 88 C CA -0.239 58.518 59.018 -0.434 0.000 1.569 88 C CB 0.940 28.287 27.740 -0.654 0.000 2.200 88 C HN 0.931 nan 8.230 nan 0.000 0.491 89 G N 2.886 111.140 108.800 -0.909 0.000 2.706 89 G HA2 0.655 4.614 3.960 -0.002 0.000 0.297 89 G HA3 0.655 4.614 3.960 -0.002 0.000 0.297 89 G C -1.695 172.203 174.900 -1.670 0.000 1.403 89 G CA -0.361 44.057 45.100 -1.136 0.000 0.954 89 G HN 0.736 nan 8.290 nan 0.000 0.500 90 Q N -1.028 118.267 119.800 -0.842 0.000 2.394 90 Q HA 0.720 5.060 4.340 -0.002 0.000 0.273 90 Q C -0.344 175.593 176.000 -0.105 0.000 1.089 90 Q CA -0.872 54.677 55.803 -0.424 0.000 0.812 90 Q CB 2.146 30.720 28.738 -0.273 0.000 1.353 90 Q HN 0.646 nan 8.270 nan 0.000 0.438 91 S N 0.222 115.948 115.700 0.044 0.000 2.901 91 S HA 0.154 4.624 4.470 -0.002 0.000 0.248 91 S C -0.245 174.344 174.600 -0.018 0.000 1.021 91 S CA -0.480 57.644 58.200 -0.126 0.000 1.090 91 S CB -0.411 62.462 63.200 -0.545 0.000 1.039 91 S HN 0.652 nan 8.310 nan 0.000 0.514 92 Y N 3.304 123.597 120.300 -0.012 0.000 2.138 92 Y HA 0.259 4.808 4.550 -0.001 0.000 0.286 92 Y C 0.899 176.753 175.900 -0.077 0.000 1.115 92 Y CA 1.328 59.424 58.100 -0.005 0.000 1.105 92 Y CB -0.521 38.033 38.460 0.157 0.000 1.004 92 Y HN 0.520 nan 8.280 nan 0.000 0.494 93 S N -0.974 114.682 115.700 -0.074 0.000 2.681 93 S HA 0.426 4.895 4.470 -0.002 0.000 0.299 93 S C -1.390 173.192 174.600 -0.030 0.000 1.113 93 S CA -0.690 57.401 58.200 -0.181 0.000 1.013 93 S CB 1.237 64.404 63.200 -0.054 0.000 1.076 93 S HN 0.175 nan 8.310 nan 0.000 0.534 94 Y N 1.586 121.826 120.300 -0.101 0.000 2.334 94 Y HA 0.538 5.087 4.550 -0.002 0.000 0.328 94 Y C -2.024 173.811 175.900 -0.109 0.000 1.130 94 Y CA -1.928 56.058 58.100 -0.190 0.000 1.163 94 Y CB 0.768 39.073 38.460 -0.258 0.000 1.207 94 Y HN 0.572 nan 8.280 nan 0.000 0.471 95 P HA 0.143 nan 4.420 nan 0.000 0.282 95 P C -1.403 175.966 177.300 0.116 0.000 1.249 95 P CA -0.489 62.636 63.100 0.041 0.000 0.806 95 P CB 0.478 32.185 31.700 0.011 0.000 0.984 96 Y N 0.649 120.990 120.300 0.068 0.000 2.511 96 Y HA 0.337 4.886 4.550 -0.001 0.000 0.332 96 Y C 1.634 177.413 175.900 -0.202 0.000 1.177 96 Y CA -0.095 57.959 58.100 -0.077 0.000 1.422 96 Y CB -0.351 38.069 38.460 -0.067 0.000 1.271 96 Y HN 0.391 nan 8.280 nan 0.000 0.550 97 T N -0.150 114.302 114.554 -0.170 0.000 2.887 97 T HA 0.850 5.199 4.350 -0.002 0.000 0.292 97 T C -1.037 173.354 174.700 -0.515 0.000 1.087 97 T CA -0.906 61.062 62.100 -0.221 0.000 1.009 97 T CB 1.559 70.400 68.868 -0.046 0.000 1.203 97 T HN 0.214 nan 8.240 nan 0.000 0.518 98 F N -0.618 119.334 119.950 0.003 0.000 2.611 98 F HA 0.719 5.245 4.527 -0.002 0.000 0.324 98 F C 1.056 176.832 175.800 -0.039 0.000 1.061 98 F CA -0.938 57.041 58.000 -0.036 0.000 0.954 98 F CB 1.685 40.684 39.000 -0.000 0.000 1.301 98 F HN 1.009 nan 8.300 nan 0.000 0.482 99 G N -0.209 108.689 108.800 0.164 0.000 2.539 99 G HA2 0.390 4.349 3.960 -0.002 0.000 0.258 99 G HA3 0.390 4.349 3.960 -0.002 0.000 0.258 99 G C 0.915 175.932 174.900 0.195 0.000 1.202 99 G CA -0.214 44.948 45.100 0.104 0.000 0.851 99 G HN 0.971 nan 8.290 nan 0.000 0.556 100 G N -0.772 108.118 108.800 0.150 0.000 2.559 100 G HA2 0.438 4.397 3.960 -0.002 0.000 0.216 100 G HA3 0.438 4.397 3.960 -0.002 0.000 0.216 100 G C 1.036 176.065 174.900 0.215 0.000 1.126 100 G CA 0.974 46.167 45.100 0.156 0.000 0.778 100 G HN 2.002 nan 8.290 nan 0.000 0.543 101 G N -2.244 106.699 108.800 0.239 0.000 2.675 101 G HA2 0.277 4.236 3.960 -0.002 0.000 0.686 101 G HA3 0.277 4.236 3.960 -0.002 0.000 0.686 101 G C -0.449 174.504 174.900 0.089 0.000 1.215 101 G CA -0.055 45.126 45.100 0.135 0.000 0.777 101 G HN 0.950 nan 8.290 nan 0.000 0.638 102 T N 1.136 115.734 114.554 0.073 0.000 3.050 102 T HA 0.509 4.858 4.350 -0.002 0.000 0.310 102 T C -0.065 174.706 174.700 0.118 0.000 0.978 102 T CA -0.451 61.714 62.100 0.107 0.000 1.013 102 T CB 0.684 69.638 68.868 0.144 0.000 1.000 102 T HN 0.721 nan 8.240 nan 0.000 0.447 103 K N 4.555 125.007 120.400 0.085 0.000 2.383 103 K HA 0.260 4.579 4.320 -0.002 0.000 0.286 103 K C -0.480 176.195 176.600 0.124 0.000 1.051 103 K CA -0.575 55.768 56.287 0.093 0.000 0.974 103 K CB 0.430 32.966 32.500 0.059 0.000 0.968 103 K HN 0.501 nan 8.250 nan 0.000 0.475 104 L N 5.166 126.501 121.223 0.187 0.000 2.265 104 L HA 0.213 4.552 4.340 -0.002 0.000 0.288 104 L C -0.821 176.117 176.870 0.114 0.000 1.058 104 L CA 0.367 55.303 54.840 0.160 0.000 0.809 104 L CB 0.884 43.095 42.059 0.253 0.000 1.179 104 L HN 0.578 nan 8.230 nan 0.000 0.429 105 E N 6.052 126.302 120.200 0.083 0.000 2.199 105 E HA 0.403 4.752 4.350 -0.002 0.000 0.265 105 E C -0.890 175.750 176.600 0.066 0.000 0.882 105 E CA -0.611 55.837 56.400 0.079 0.000 0.759 105 E CB 2.101 31.866 29.700 0.108 0.000 1.148 105 E HN 0.523 nan 8.360 nan 0.000 0.412 106 I N 2.673 123.265 120.570 0.037 0.000 2.474 106 I HA 0.144 4.313 4.170 -0.002 0.000 0.287 106 I C 0.422 176.546 176.117 0.012 0.000 1.048 106 I CA -0.207 61.097 61.300 0.007 0.000 1.383 106 I CB 0.604 38.579 38.000 -0.041 0.000 1.412 106 I HN 0.278 nan 8.210 nan 0.000 0.531 107 K N 6.727 127.151 120.400 0.041 0.000 2.182 107 K HA 0.638 4.957 4.320 -0.002 0.000 0.262 107 K C -0.725 175.897 176.600 0.036 0.000 0.957 107 K CA -0.606 55.760 56.287 0.133 0.000 0.842 107 K CB 1.447 34.051 32.500 0.173 0.000 1.099 107 K HN 0.754 nan 8.250 nan 0.000 0.438 108 R N 1.284 121.814 120.500 0.050 0.000 2.870 108 R HA 0.598 4.937 4.340 -0.002 0.000 0.262 108 R C -1.389 175.098 176.300 0.312 0.000 1.112 108 R CA -0.907 55.214 56.100 0.035 0.000 0.976 108 R CB 0.292 30.466 30.300 -0.209 0.000 1.261 108 R HN 0.449 nan 8.270 nan 0.000 0.453 109 A N 0.978 123.916 122.820 0.197 0.000 2.440 109 A HA 0.276 4.595 4.320 -0.002 0.000 0.251 109 A C -0.666 177.124 177.584 0.343 0.000 1.089 109 A CA -0.233 51.934 52.037 0.217 0.000 0.779 109 A CB -0.289 18.787 19.000 0.127 0.000 1.022 109 A HN 0.624 nan 8.150 nan 0.000 0.492 110 D N 0.323 120.889 120.400 0.277 0.000 2.390 110 D HA 0.462 5.101 4.640 -0.002 0.000 0.236 110 D C 0.254 176.715 176.300 0.269 0.000 1.189 110 D CA 1.596 55.761 54.000 0.275 0.000 0.887 110 D CB 0.793 41.663 40.800 0.117 0.000 1.198 110 D HN 0.838 nan 8.370 nan 0.000 0.444 111 A N 0.098 123.111 122.820 0.323 0.000 2.574 111 A HA 0.710 5.029 4.320 -0.002 0.000 0.297 111 A C -1.109 176.642 177.584 0.278 0.000 1.062 111 A CA -0.552 51.639 52.037 0.257 0.000 0.686 111 A CB 1.488 20.627 19.000 0.232 0.000 1.285 111 A HN 0.540 nan 8.150 nan 0.000 0.403 112 A N 2.782 125.715 122.820 0.188 0.000 2.303 112 A HA 0.860 5.179 4.320 -0.002 0.000 0.317 112 A C -2.145 175.471 177.584 0.053 0.000 1.149 112 A CA -1.688 50.419 52.037 0.117 0.000 0.822 112 A CB -0.075 18.987 19.000 0.104 0.000 1.131 112 A HN 0.652 nan 8.150 nan 0.000 0.493 113 P HA 0.111 nan 4.420 nan 0.000 0.272 113 P C -0.400 176.915 177.300 0.026 0.000 1.243 113 P CA 0.269 63.349 63.100 -0.033 0.000 0.803 113 P CB 0.316 31.827 31.700 -0.314 0.000 0.974 114 T N 0.104 114.699 114.554 0.069 0.000 3.068 114 T HA 0.304 4.653 4.350 -0.002 0.000 0.364 114 T C -0.063 174.688 174.700 0.084 0.000 1.161 114 T CA -0.456 61.687 62.100 0.072 0.000 1.155 114 T CB 0.172 69.097 68.868 0.094 0.000 1.060 114 T HN 0.075 nan 8.240 nan 0.000 0.513 115 V N 2.531 122.466 119.914 0.036 0.000 2.775 115 V HA 0.645 4.765 4.120 -0.002 0.000 0.299 115 V C 0.388 176.515 176.094 0.056 0.000 1.062 115 V CA -0.417 61.901 62.300 0.031 0.000 1.063 115 V CB 1.360 33.155 31.823 -0.048 0.000 0.994 115 V HN 0.895 nan 8.190 nan 0.000 0.483 116 S N 3.643 119.392 115.700 0.081 0.000 2.626 116 S HA 0.532 5.001 4.470 -0.002 0.000 0.275 116 S C -0.763 173.831 174.600 -0.011 0.000 1.175 116 S CA -0.388 57.841 58.200 0.048 0.000 0.982 116 S CB 1.523 64.900 63.200 0.294 0.000 1.093 116 S HN 0.716 nan 8.310 nan 0.000 0.472 117 I N 2.806 123.268 120.570 -0.180 0.000 2.525 117 I HA 0.740 4.909 4.170 -0.002 0.000 0.301 117 I C -1.817 174.084 176.117 -0.361 0.000 0.992 117 I CA -0.959 60.299 61.300 -0.070 0.000 1.162 117 I CB 0.851 38.897 38.000 0.075 0.000 1.332 117 I HN 0.560 nan 8.210 nan 0.000 0.458 118 F N 7.219 127.099 119.950 -0.118 0.000 2.539 118 F HA 0.516 5.042 4.527 -0.002 0.000 0.318 118 F C -2.302 173.310 175.800 -0.314 0.000 1.135 118 F CA -2.138 55.721 58.000 -0.235 0.000 0.915 118 F CB 1.739 40.603 39.000 -0.227 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.252 nan 4.420 nan 0.000 0.284 119 P C -2.715 174.417 177.300 -0.280 0.000 1.253 119 P CA -1.734 61.009 63.100 -0.595 0.000 0.800 119 P CB 0.703 31.751 31.700 -1.088 0.000 0.961 120 P HA -0.089 nan 4.420 nan 0.000 0.263 120 P C 0.465 177.668 177.300 -0.162 0.000 1.162 120 P CA 0.814 63.737 63.100 -0.295 0.000 0.758 120 P CB 0.013 31.404 31.700 -0.516 0.000 0.773 121 S N 1.450 117.084 115.700 -0.110 0.000 2.580 121 S HA 0.133 4.602 4.470 -0.002 0.000 0.274 121 S C 1.465 176.038 174.600 -0.044 0.000 1.329 121 S CA 0.088 58.253 58.200 -0.059 0.000 1.036 121 S CB 0.601 63.775 63.200 -0.043 0.000 0.919 121 S HN 0.461 nan 8.310 nan 0.000 0.515 122 S N 2.525 118.215 115.700 -0.017 0.000 2.378 122 S HA -0.298 4.171 4.470 -0.002 0.000 0.229 122 S C 1.461 176.057 174.600 -0.007 0.000 1.052 122 S CA 1.788 59.988 58.200 0.001 0.000 1.084 122 S CB -1.126 62.080 63.200 0.009 0.000 0.950 122 S HN 0.851 nan 8.310 nan 0.000 0.440 123 E N 1.463 121.655 120.200 -0.013 0.000 2.035 123 E HA -0.253 4.096 4.350 -0.002 0.000 0.204 123 E C 2.307 178.894 176.600 -0.023 0.000 1.025 123 E CA 1.710 58.101 56.400 -0.015 0.000 0.835 123 E CB -0.498 29.192 29.700 -0.017 0.000 0.764 123 E HN 0.734 nan 8.360 nan 0.000 0.457 124 Q N 0.231 120.007 119.800 -0.039 0.000 2.173 124 Q HA -0.240 4.099 4.340 -0.002 0.000 0.208 124 Q C 2.098 178.072 176.000 -0.043 0.000 0.989 124 Q CA 1.478 57.250 55.803 -0.052 0.000 0.872 124 Q CB -0.179 28.509 28.738 -0.083 0.000 0.909 124 Q HN 0.329 nan 8.270 nan 0.000 0.420 125 L N 0.153 121.356 121.223 -0.033 0.000 2.093 125 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 125 L C 2.652 179.527 176.870 0.009 0.000 1.085 125 L CA 1.546 56.383 54.840 -0.005 0.000 0.755 125 L CB -0.817 41.256 42.059 0.024 0.000 0.904 125 L HN 0.369 nan 8.230 nan 0.000 0.435 126 T N -3.424 111.133 114.554 0.005 0.000 3.139 126 T HA -0.092 4.258 4.350 -0.002 0.000 0.267 126 T C 1.380 176.082 174.700 0.003 0.000 1.164 126 T CA 1.093 63.198 62.100 0.007 0.000 1.075 126 T CB -0.344 68.527 68.868 0.004 0.000 0.904 126 T HN 0.431 nan 8.240 nan 0.000 0.540 127 S N -1.150 114.548 115.700 -0.003 0.000 2.701 127 S HA 0.559 5.028 4.470 -0.002 0.000 0.242 127 S C 1.611 176.209 174.600 -0.004 0.000 1.025 127 S CA 0.045 58.242 58.200 -0.005 0.000 1.016 127 S CB 0.056 63.248 63.200 -0.013 0.000 0.977 127 S HN 1.116 nan 8.310 nan 0.000 0.546 128 G N 0.455 109.257 108.800 0.003 0.000 2.159 128 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.256 128 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.256 128 G C 0.382 175.281 174.900 -0.003 0.000 0.977 128 G CA -0.208 44.898 45.100 0.009 0.000 0.652 128 G HN 1.123 nan 8.290 nan 0.000 0.531 129 G N -0.839 107.947 108.800 -0.023 0.000 2.437 129 G HA2 0.826 4.785 3.960 -0.002 0.000 0.319 129 G HA3 0.826 4.785 3.960 -0.002 0.000 0.319 129 G C -0.192 174.655 174.900 -0.089 0.000 1.158 129 G CA -0.009 45.060 45.100 -0.050 0.000 0.899 129 G HN 1.679 nan 8.290 nan 0.000 0.502 130 A N 0.760 123.497 122.820 -0.138 0.000 2.599 130 A HA 0.670 4.989 4.320 -0.002 0.000 0.281 130 A C -0.384 177.008 177.584 -0.319 0.000 1.137 130 A CA -0.432 51.440 52.037 -0.274 0.000 0.767 130 A CB 1.034 19.873 19.000 -0.268 0.000 1.266 130 A HN 0.683 nan 8.150 nan 0.000 0.420 131 S N 0.893 116.403 115.700 -0.317 0.000 2.519 131 S HA 0.612 5.081 4.470 -0.002 0.000 0.309 131 S C -0.363 174.057 174.600 -0.300 0.000 1.100 131 S CA -0.478 57.549 58.200 -0.288 0.000 1.059 131 S CB 1.583 64.665 63.200 -0.196 0.000 1.008 131 S HN 0.660 nan 8.310 nan 0.000 0.478 132 V N 4.368 124.088 119.914 -0.323 0.000 2.384 132 V HA 0.577 4.696 4.120 -0.002 0.000 0.287 132 V C 0.228 176.272 176.094 -0.083 0.000 1.020 132 V CA -0.705 61.486 62.300 -0.182 0.000 0.850 132 V CB 1.178 32.905 31.823 -0.161 0.000 0.987 132 V HN 0.728 nan 8.190 nan 0.000 0.436 133 V N 2.142 122.084 119.914 0.048 0.000 3.096 133 V HA 0.885 5.004 4.120 -0.002 0.000 0.319 133 V C -0.423 175.756 176.094 0.141 0.000 1.103 133 V CA -0.734 61.585 62.300 0.032 0.000 1.016 133 V CB 1.837 33.513 31.823 -0.244 0.000 1.090 133 V HN 1.008 nan 8.190 nan 0.000 0.449 134 C N 3.180 122.475 119.300 -0.010 0.000 2.871 134 C HA 0.750 5.209 4.460 -0.002 0.000 0.378 134 C C -1.453 173.473 174.990 -0.106 0.000 1.052 134 C CA -0.500 58.472 59.018 -0.075 0.000 1.250 134 C CB 0.429 28.125 27.740 -0.073 0.000 1.689 134 C HN 0.789 nan 8.230 nan 0.000 0.506 135 F N 5.947 125.987 119.950 0.150 0.000 2.436 135 F HA 0.706 5.232 4.527 -0.002 0.000 0.340 135 F C -0.123 175.708 175.800 0.051 0.000 1.113 135 F CA -1.159 56.895 58.000 0.090 0.000 1.022 135 F CB 1.252 40.318 39.000 0.109 0.000 1.128 135 F HN 0.252 nan 8.300 nan 0.000 0.466 136 L N 4.765 126.120 121.223 0.220 0.000 2.337 136 L HA 0.436 4.775 4.340 -0.002 0.000 0.269 136 L C -0.627 176.412 176.870 0.282 0.000 1.018 136 L CA -0.450 54.442 54.840 0.086 0.000 0.876 136 L CB 0.266 42.227 42.059 -0.164 0.000 1.236 136 L HN 0.401 nan 8.230 nan 0.000 0.436 137 N N 3.135 121.994 118.700 0.265 0.000 2.405 137 N HA 0.419 5.158 4.740 -0.002 0.000 0.299 137 N C -0.303 175.382 175.510 0.292 0.000 1.075 137 N CA -0.638 52.579 53.050 0.278 0.000 0.884 137 N CB 1.392 39.966 38.487 0.145 0.000 1.194 137 N HN 0.410 nan 8.380 nan 0.000 0.491 138 N N 0.618 119.456 118.700 0.231 0.000 2.726 138 N HA -0.173 4.566 4.740 -0.002 0.000 0.253 138 N C -0.765 174.902 175.510 0.262 0.000 1.059 138 N CA 0.573 53.716 53.050 0.155 0.000 0.701 138 N CB -1.390 37.162 38.487 0.108 0.000 0.899 138 N HN 0.428 nan 8.380 nan 0.000 0.548 139 F N -0.903 119.116 119.950 0.115 0.000 2.635 139 F HA 0.856 5.382 4.527 -0.002 0.000 0.362 139 F C -0.006 175.974 175.800 0.301 0.000 1.182 139 F CA -1.283 56.763 58.000 0.076 0.000 1.119 139 F CB 0.473 39.334 39.000 -0.233 0.000 1.713 139 F HN 0.063 nan 8.300 nan 0.000 0.512 140 Y N -0.409 120.135 120.300 0.406 0.000 2.258 140 Y HA 0.277 4.826 4.550 -0.002 0.000 0.325 140 Y C -3.222 172.919 175.900 0.402 0.000 1.416 140 Y CA -2.489 55.776 58.100 0.276 0.000 1.474 140 Y CB 0.147 38.718 38.460 0.186 0.000 1.265 140 Y HN 0.337 nan 8.280 nan 0.000 0.441 141 P HA 0.053 nan 4.420 nan 0.000 0.272 141 P C 0.574 177.904 177.300 0.050 0.000 1.248 141 P CA -0.061 62.834 63.100 -0.342 0.000 0.799 141 P CB 0.763 32.264 31.700 -0.332 0.000 0.997 142 K N 0.627 120.844 120.400 -0.306 0.000 2.211 142 K HA -0.099 4.220 4.320 -0.002 0.000 0.203 142 K C -0.384 176.340 176.600 0.207 0.000 1.050 142 K CA 1.253 57.282 56.287 -0.430 0.000 0.945 142 K CB -0.753 31.303 32.500 -0.740 0.000 0.732 142 K HN 0.410 nan 8.250 nan 0.000 0.451 143 D N 0.823 121.309 120.400 0.143 0.000 2.401 143 D HA 0.190 4.829 4.640 -0.002 0.000 0.254 143 D C -0.470 176.043 176.300 0.355 0.000 1.192 143 D CA 0.448 54.571 54.000 0.205 0.000 0.885 143 D CB 0.574 41.403 40.800 0.048 0.000 1.147 143 D HN 0.183 nan 8.370 nan 0.000 0.478 144 I N 2.144 122.939 120.570 0.376 0.000 2.908 144 I HA 0.303 4.472 4.170 -0.002 0.000 0.300 144 I C -1.678 174.545 176.117 0.177 0.000 1.385 144 I CA -0.777 60.667 61.300 0.239 0.000 1.004 144 I CB 1.757 39.702 38.000 -0.092 0.000 1.309 144 I HN 0.189 nan 8.210 nan 0.000 0.449 145 N N 4.346 123.086 118.700 0.068 0.000 2.272 145 N HA 0.621 5.360 4.740 -0.002 0.000 0.305 145 N C -1.545 173.947 175.510 -0.030 0.000 1.103 145 N CA -0.393 52.688 53.050 0.051 0.000 0.791 145 N CB 2.881 41.400 38.487 0.053 0.000 1.356 145 N HN 0.210 nan 8.380 nan 0.000 0.486 146 V N 1.256 121.156 119.914 -0.023 0.000 2.588 146 V HA 0.436 4.555 4.120 -0.002 0.000 0.304 146 V C -0.189 175.881 176.094 -0.040 0.000 1.042 146 V CA -0.698 61.548 62.300 -0.090 0.000 0.877 146 V CB 2.228 33.990 31.823 -0.101 0.000 0.996 146 V HN 0.574 nan 8.190 nan 0.000 0.425 147 K N 3.386 123.714 120.400 -0.120 0.000 2.371 147 K HA 0.556 4.875 4.320 -0.002 0.000 0.251 147 K C -2.036 174.497 176.600 -0.111 0.000 0.934 147 K CA -0.597 55.674 56.287 -0.027 0.000 0.798 147 K CB 1.917 34.406 32.500 -0.018 0.000 1.204 147 K HN 0.574 nan 8.250 nan 0.000 0.427 148 W N 2.496 123.798 121.300 0.004 0.000 2.666 148 W HA 0.453 5.112 4.660 -0.002 0.000 0.334 148 W C -0.707 175.816 176.519 0.006 0.000 1.051 148 W CA -0.553 56.801 57.345 0.014 0.000 1.224 148 W CB 1.912 31.388 29.460 0.027 0.000 1.405 148 W HN 0.368 nan 8.180 nan 0.000 0.513 149 K N 3.905 124.448 120.400 0.237 0.000 2.579 149 K HA 0.374 4.693 4.320 -0.002 0.000 0.250 149 K C -0.694 175.951 176.600 0.074 0.000 0.952 149 K CA -0.591 55.763 56.287 0.112 0.000 0.857 149 K CB 1.228 33.746 32.500 0.031 0.000 1.123 149 K HN 0.436 nan 8.250 nan 0.000 0.433 150 I N 0.126 120.710 120.570 0.023 0.000 2.269 150 I HA 0.310 4.479 4.170 -0.002 0.000 0.293 150 I C -0.797 175.243 176.117 -0.128 0.000 1.106 150 I CA -0.373 60.843 61.300 -0.141 0.000 1.248 150 I CB 0.243 38.127 38.000 -0.192 0.000 1.444 150 I HN 0.583 nan 8.210 nan 0.000 0.497 151 D N 5.239 125.538 120.400 -0.168 0.000 2.778 151 D HA -0.150 4.489 4.640 -0.002 0.000 0.246 151 D C 1.253 177.522 176.300 -0.052 0.000 1.107 151 D CA 1.368 55.306 54.000 -0.103 0.000 0.732 151 D CB -1.031 39.745 40.800 -0.040 0.000 1.055 151 D HN 1.194 nan 8.370 nan 0.000 0.429 152 G N -0.311 108.459 108.800 -0.051 0.000 2.238 152 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.270 152 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.270 152 G C 0.429 175.323 174.900 -0.010 0.000 0.977 152 G CA 1.372 46.455 45.100 -0.028 0.000 0.639 152 G HN 1.364 nan 8.290 nan 0.000 0.544 153 S N -0.321 115.377 115.700 -0.002 0.000 2.565 153 S HA 0.712 5.181 4.470 -0.002 0.000 0.290 153 S C -0.097 174.517 174.600 0.024 0.000 1.150 153 S CA -0.476 57.730 58.200 0.010 0.000 1.058 153 S CB 2.637 65.845 63.200 0.014 0.000 1.032 153 S HN 0.269 nan 8.310 nan 0.000 0.510 154 E N 0.603 120.822 120.200 0.031 0.000 2.442 154 E HA 0.428 4.777 4.350 -0.002 0.000 0.260 154 E C -0.139 176.496 176.600 0.057 0.000 1.148 154 E CA 0.368 56.800 56.400 0.052 0.000 0.976 154 E CB 0.356 30.083 29.700 0.045 0.000 0.967 154 E HN 0.581 nan 8.360 nan 0.000 0.454 155 R N 1.004 121.558 120.500 0.090 0.000 2.518 155 R HA 0.211 4.550 4.340 -0.002 0.000 0.287 155 R C -0.801 175.547 176.300 0.081 0.000 1.135 155 R CA -0.102 56.040 56.100 0.069 0.000 0.967 155 R CB 0.620 30.965 30.300 0.075 0.000 1.212 155 R HN 0.374 nan 8.270 nan 0.000 0.422 156 Q N 1.008 120.834 119.800 0.044 0.000 2.353 156 Q HA 0.380 4.719 4.340 -0.002 0.000 0.240 156 Q C -0.351 175.656 176.000 0.011 0.000 0.868 156 Q CA 0.298 56.128 55.803 0.045 0.000 0.944 156 Q CB 0.635 29.399 28.738 0.043 0.000 1.104 156 Q HN 0.567 nan 8.270 nan 0.000 0.531 157 N N -0.043 118.650 118.700 -0.012 0.000 2.530 157 N HA 0.261 5.000 4.740 -0.002 0.000 0.277 157 N C 0.697 176.163 175.510 -0.074 0.000 1.168 157 N CA 0.888 53.919 53.050 -0.031 0.000 0.979 157 N CB 0.952 39.425 38.487 -0.025 0.000 1.141 157 N HN 0.301 nan 8.380 nan 0.000 0.459 158 G N -0.449 108.308 108.800 -0.071 0.000 2.180 158 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.263 158 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.263 158 G C 0.002 174.804 174.900 -0.163 0.000 0.989 158 G CA 0.694 45.730 45.100 -0.108 0.000 0.692 158 G HN 0.575 nan 8.290 nan 0.000 0.526 159 V N 0.680 120.506 119.914 -0.147 0.000 2.472 159 V HA 0.814 4.933 4.120 -0.002 0.000 0.290 159 V C 0.089 176.150 176.094 -0.054 0.000 1.037 159 V CA -0.849 61.346 62.300 -0.174 0.000 0.908 159 V CB 1.411 33.145 31.823 -0.150 0.000 0.985 159 V HN 0.316 nan 8.190 nan 0.000 0.454 160 L N 5.975 127.175 121.223 -0.039 0.000 2.431 160 L HA 0.650 4.989 4.340 -0.002 0.000 0.266 160 L C -0.848 176.039 176.870 0.027 0.000 0.978 160 L CA -0.670 54.176 54.840 0.011 0.000 0.822 160 L CB 2.434 44.493 42.059 0.000 0.000 1.310 160 L HN 0.623 nan 8.230 nan 0.000 0.409 161 N N 0.697 119.416 118.700 0.031 0.000 2.545 161 N HA 0.814 5.553 4.740 -0.002 0.000 0.289 161 N C -1.211 174.295 175.510 -0.007 0.000 1.279 161 N CA -0.742 52.272 53.050 -0.060 0.000 0.824 161 N CB 2.168 40.529 38.487 -0.210 0.000 1.395 161 N HN 0.598 nan 8.380 nan 0.000 0.526 162 S N -1.068 114.548 115.700 -0.141 0.000 2.669 162 S HA 0.340 4.809 4.470 -0.002 0.000 0.304 162 S C -2.049 172.634 174.600 0.139 0.000 1.021 162 S CA -1.057 57.249 58.200 0.176 0.000 0.854 162 S CB 0.025 63.329 63.200 0.173 0.000 1.048 162 S HN 0.505 nan 8.310 nan 0.000 0.452 163 W N 2.107 123.497 121.300 0.150 0.000 2.576 163 W HA 0.543 5.202 4.660 -0.002 0.000 0.360 163 W C 1.131 177.710 176.519 0.100 0.000 1.109 163 W CA -0.466 56.981 57.345 0.169 0.000 1.237 163 W CB 2.031 31.624 29.460 0.222 0.000 1.369 163 W HN 0.961 nan 8.180 nan 0.000 0.609 164 T N -1.227 113.514 114.554 0.313 0.000 2.973 164 T HA 0.351 4.700 4.350 -0.002 0.000 0.308 164 T C -0.733 174.003 174.700 0.061 0.000 1.177 164 T CA -0.341 61.831 62.100 0.121 0.000 0.938 164 T CB 0.639 69.518 68.868 0.018 0.000 1.791 164 T HN 0.245 nan 8.240 nan 0.000 0.581 165 D N -0.104 120.242 120.400 -0.090 0.000 2.481 165 D HA 0.351 4.990 4.640 -0.002 0.000 0.244 165 D C -0.824 175.212 176.300 -0.441 0.000 1.057 165 D CA -0.667 53.206 54.000 -0.213 0.000 0.848 165 D CB 1.110 41.837 40.800 -0.123 0.000 1.388 165 D HN 0.692 nan 8.370 nan 0.000 0.475 166 Q N 2.071 121.363 119.800 -0.846 0.000 2.955 166 Q HA -0.096 4.243 4.340 -0.002 0.000 0.361 166 Q C -0.129 175.628 176.000 -0.405 0.000 1.060 166 Q CA 0.253 55.520 55.803 -0.895 0.000 1.177 166 Q CB 0.350 28.694 28.738 -0.656 0.000 0.991 166 Q HN 0.536 nan 8.270 nan 0.000 0.414 167 D N 1.459 121.675 120.400 -0.308 0.000 2.398 167 D HA -0.014 4.625 4.640 -0.002 0.000 0.247 167 D C 0.524 176.743 176.300 -0.134 0.000 1.227 167 D CA 0.241 54.134 54.000 -0.179 0.000 0.980 167 D CB 0.814 41.534 40.800 -0.133 0.000 1.106 167 D HN 0.476 nan 8.370 nan 0.000 0.493 168 S N -0.731 114.915 115.700 -0.089 0.000 2.558 168 S HA 0.016 4.485 4.470 -0.002 0.000 0.217 168 S C 1.226 175.797 174.600 -0.049 0.000 0.975 168 S CA 0.002 58.166 58.200 -0.059 0.000 0.912 168 S CB -0.044 63.134 63.200 -0.036 0.000 0.776 168 S HN 0.369 nan 8.310 nan 0.000 0.526 169 K N 1.519 121.887 120.400 -0.054 0.000 2.276 169 K HA 0.107 4.426 4.320 -0.002 0.000 0.198 169 K C 0.528 177.101 176.600 -0.045 0.000 1.052 169 K CA 1.356 57.618 56.287 -0.041 0.000 0.984 169 K CB 0.103 32.583 32.500 -0.033 0.000 0.836 169 K HN 0.705 nan 8.250 nan 0.000 0.490 170 D N -2.217 118.145 120.400 -0.063 0.000 2.530 170 D HA 0.058 4.697 4.640 -0.002 0.000 0.253 170 D C -0.249 175.986 176.300 -0.109 0.000 1.338 170 D CA -0.025 53.935 54.000 -0.065 0.000 0.806 170 D CB 0.250 41.026 40.800 -0.039 0.000 1.160 170 D HN -0.161 nan 8.370 nan 0.000 0.514 171 S N -0.515 115.103 115.700 -0.137 0.000 3.445 171 S HA -0.206 4.263 4.470 -0.002 0.000 0.319 171 S C 0.741 175.205 174.600 -0.227 0.000 1.209 171 S CA 1.273 59.353 58.200 -0.201 0.000 0.934 171 S CB -2.636 60.435 63.200 -0.215 0.000 0.999 171 S HN 0.885 nan 8.310 nan 0.000 0.582 172 T N -1.526 112.940 114.554 -0.148 0.000 2.849 172 T HA 0.726 5.075 4.350 -0.002 0.000 0.276 172 T C 0.069 174.718 174.700 -0.085 0.000 0.971 172 T CA -0.575 61.511 62.100 -0.023 0.000 0.949 172 T CB 0.915 69.786 68.868 0.006 0.000 1.093 172 T HN 0.268 nan 8.240 nan 0.000 0.545 173 Y N -1.188 118.895 120.300 -0.361 0.000 2.753 173 Y HA 0.665 5.214 4.550 -0.002 0.000 0.324 173 Y C 0.368 175.939 175.900 -0.549 0.000 1.147 173 Y CA -1.152 56.669 58.100 -0.466 0.000 1.173 173 Y CB 2.459 40.554 38.460 -0.610 0.000 1.361 173 Y HN 0.765 nan 8.280 nan 0.000 0.545 174 S N 1.352 116.990 115.700 -0.103 0.000 2.543 174 S HA 0.521 4.990 4.470 -0.002 0.000 0.274 174 S C -1.470 173.305 174.600 0.292 0.000 1.149 174 S CA -0.860 57.445 58.200 0.175 0.000 0.866 174 S CB 2.054 65.305 63.200 0.085 0.000 1.111 174 S HN 0.574 nan 8.310 nan 0.000 0.457 175 M N 2.319 122.118 119.600 0.332 0.000 2.575 175 M HA 0.683 5.162 4.480 -0.002 0.000 0.284 175 M C -1.734 174.594 176.300 0.047 0.000 1.253 175 M CA -0.427 54.867 55.300 -0.009 0.000 0.861 175 M CB 2.220 34.589 32.600 -0.385 0.000 1.733 175 M HN 0.781 nan 8.290 nan 0.000 0.462 176 S N 2.153 117.841 115.700 -0.019 0.000 2.736 176 S HA 0.625 5.094 4.470 -0.002 0.000 0.285 176 S C -1.092 173.536 174.600 0.048 0.000 1.163 176 S CA -0.408 57.879 58.200 0.145 0.000 1.025 176 S CB 1.256 64.658 63.200 0.336 0.000 1.030 176 S HN 0.771 nan 8.310 nan 0.000 0.486 177 S N 2.295 118.051 115.700 0.094 0.000 2.509 177 S HA 0.820 5.289 4.470 -0.002 0.000 0.297 177 S C -0.229 174.532 174.600 0.270 0.000 1.118 177 S CA -0.538 57.767 58.200 0.174 0.000 1.074 177 S CB 1.468 64.854 63.200 0.310 0.000 1.038 177 S HN 1.296 nan 8.310 nan 0.000 0.498 178 T N 2.727 117.346 114.554 0.107 0.000 2.991 178 T HA 0.417 4.766 4.350 -0.002 0.000 0.303 178 T C -1.041 173.467 174.700 -0.320 0.000 1.015 178 T CA -0.832 61.240 62.100 -0.047 0.000 1.007 178 T CB 1.045 69.882 68.868 -0.051 0.000 1.034 178 T HN 0.644 nan 8.240 nan 0.000 0.446 179 L N 4.903 125.699 121.223 -0.712 0.000 2.265 179 L HA 0.586 4.925 4.340 -0.002 0.000 0.288 179 L C -0.256 176.327 176.870 -0.479 0.000 1.058 179 L CA 0.338 54.681 54.840 -0.827 0.000 0.809 179 L CB 0.734 41.957 42.059 -1.394 0.000 1.179 179 L HN 0.938 nan 8.230 nan 0.000 0.429 180 T N 6.464 120.820 114.554 -0.330 0.000 2.861 180 T HA 0.790 5.139 4.350 -0.002 0.000 0.287 180 T C -0.477 174.118 174.700 -0.175 0.000 1.003 180 T CA -0.388 61.573 62.100 -0.232 0.000 0.977 180 T CB 1.892 70.661 68.868 -0.165 0.000 0.996 180 T HN 0.470 nan 8.240 nan 0.000 0.448 181 L N -0.625 120.512 121.223 -0.145 0.000 2.963 181 L HA 0.760 5.099 4.340 -0.002 0.000 0.273 181 L C -0.015 176.835 176.870 -0.034 0.000 1.078 181 L CA -1.343 53.453 54.840 -0.073 0.000 0.970 181 L CB 0.016 42.048 42.059 -0.045 0.000 1.564 181 L HN 0.569 nan 8.230 nan 0.000 0.381 182 T N -2.530 112.032 114.554 0.013 0.000 2.901 182 T HA 0.221 4.570 4.350 -0.002 0.000 0.301 182 T C 0.871 175.626 174.700 0.092 0.000 1.012 182 T CA 0.034 62.156 62.100 0.037 0.000 1.135 182 T CB 1.005 69.899 68.868 0.043 0.000 0.936 182 T HN 0.897 nan 8.240 nan 0.000 0.539 183 K N 1.970 122.420 120.400 0.083 0.000 2.052 183 K HA -0.273 4.046 4.320 -0.002 0.000 0.215 183 K C 1.430 178.142 176.600 0.187 0.000 1.053 183 K CA 2.340 58.716 56.287 0.148 0.000 0.934 183 K CB -0.266 32.292 32.500 0.097 0.000 0.717 183 K HN 0.706 nan 8.250 nan 0.000 0.450 184 D N 0.570 121.041 120.400 0.119 0.000 2.087 184 D HA -0.196 4.443 4.640 -0.002 0.000 0.192 184 D C 1.951 178.330 176.300 0.132 0.000 0.993 184 D CA 1.054 55.114 54.000 0.101 0.000 0.828 184 D CB -0.376 40.465 40.800 0.068 0.000 0.968 184 D HN 0.300 nan 8.370 nan 0.000 0.448 185 E N 0.088 120.375 120.200 0.145 0.000 2.160 185 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 185 E C 2.021 178.792 176.600 0.286 0.000 0.991 185 E CA 0.462 56.974 56.400 0.186 0.000 0.810 185 E CB -0.305 29.471 29.700 0.127 0.000 0.742 185 E HN 0.403 nan 8.360 nan 0.000 0.466 186 Y N 1.705 122.090 120.300 0.141 0.000 2.145 186 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 186 Y C 1.772 177.850 175.900 0.297 0.000 1.145 186 Y CA 1.991 60.206 58.100 0.192 0.000 1.148 186 Y CB -0.194 38.307 38.460 0.068 0.000 0.981 186 Y HN 0.020 nan 8.280 nan 0.000 0.507 187 E N -0.331 119.855 120.200 -0.023 0.000 2.358 187 E HA -0.060 4.289 4.350 -0.002 0.000 0.195 187 E C 1.844 178.411 176.600 -0.054 0.000 1.010 187 E CA 0.288 56.608 56.400 -0.132 0.000 0.856 187 E CB -0.075 29.597 29.700 -0.046 0.000 0.795 187 E HN 0.411 nan 8.360 nan 0.000 0.504 188 R N 0.307 120.833 120.500 0.045 0.000 2.369 188 R HA 0.013 4.352 4.340 -0.002 0.000 0.200 188 R C -0.204 175.850 176.300 -0.409 0.000 1.046 188 R CA 0.513 56.559 56.100 -0.089 0.000 1.057 188 R CB -0.113 30.189 30.300 0.004 0.000 0.888 188 R HN 0.214 nan 8.270 nan 0.000 0.474 189 H N -2.166 116.840 119.070 -0.106 0.000 2.928 189 H HA 0.304 4.859 4.556 -0.002 0.000 0.371 189 H C 0.191 175.342 175.328 -0.294 0.000 1.186 189 H CA -0.890 55.037 56.048 -0.201 0.000 1.134 189 H CB 1.259 30.879 29.762 -0.236 0.000 1.824 189 H HN -0.172 nan 8.280 nan 0.000 0.554 190 N N 0.081 118.635 118.700 -0.243 0.000 2.433 190 N HA -0.009 4.730 4.740 -0.002 0.000 0.213 190 N C 0.034 175.320 175.510 -0.374 0.000 1.032 190 N CA 0.498 53.399 53.050 -0.248 0.000 1.047 190 N CB -0.236 38.147 38.487 -0.174 0.000 1.293 190 N HN 0.510 nan 8.380 nan 0.000 0.524 191 S N 0.555 116.015 115.700 -0.400 0.000 2.475 191 S HA 0.405 4.874 4.470 -0.002 0.000 0.281 191 S C -1.037 173.181 174.600 -0.637 0.000 1.198 191 S CA -0.635 57.310 58.200 -0.425 0.000 1.063 191 S CB 0.248 63.306 63.200 -0.237 0.000 0.972 191 S HN 0.155 nan 8.310 nan 0.000 0.486 192 Y N 1.601 121.600 120.300 -0.501 0.000 2.335 192 Y HA 0.607 5.156 4.550 -0.002 0.000 0.338 192 Y C 0.799 176.557 175.900 -0.237 0.000 0.977 192 Y CA -0.446 57.439 58.100 -0.358 0.000 1.114 192 Y CB 2.145 40.269 38.460 -0.560 0.000 1.182 192 Y HN 0.851 nan 8.280 nan 0.000 0.463 193 T N 2.432 117.040 114.554 0.090 0.000 2.907 193 T HA 0.514 4.863 4.350 -0.002 0.000 0.292 193 T C -1.445 173.171 174.700 -0.139 0.000 1.043 193 T CA -0.488 61.607 62.100 -0.009 0.000 1.003 193 T CB 0.925 69.761 68.868 -0.054 0.000 1.084 193 T HN 0.754 nan 8.240 nan 0.000 0.483 194 C N 3.813 122.927 119.300 -0.310 0.000 2.301 194 C HA 0.698 5.157 4.460 -0.002 0.000 0.323 194 C C -0.368 174.382 174.990 -0.401 0.000 1.265 194 C CA -0.510 58.123 59.018 -0.642 0.000 1.503 194 C CB 0.108 27.425 27.740 -0.705 0.000 2.195 194 C HN 1.001 nan 8.230 nan 0.000 0.477 195 E N 3.025 122.988 120.200 -0.396 0.000 2.115 195 E HA 0.605 4.954 4.350 -0.002 0.000 0.282 195 E C -0.429 176.043 176.600 -0.212 0.000 0.987 195 E CA 0.081 56.342 56.400 -0.231 0.000 0.797 195 E CB 1.191 30.799 29.700 -0.155 0.000 1.086 195 E HN 0.768 nan 8.360 nan 0.000 0.397 196 A N 4.045 126.764 122.820 -0.168 0.000 2.394 196 A HA 0.375 4.694 4.320 -0.002 0.000 0.333 196 A C -0.462 177.066 177.584 -0.093 0.000 1.397 196 A CA -0.697 51.246 52.037 -0.155 0.000 0.884 196 A CB 0.383 19.274 19.000 -0.182 0.000 1.147 196 A HN 0.500 nan 8.150 nan 0.000 0.505 197 T N 2.672 117.189 114.554 -0.062 0.000 2.891 197 T HA 0.270 4.619 4.350 -0.002 0.000 0.315 197 T C 0.456 175.175 174.700 0.032 0.000 1.054 197 T CA 0.144 62.234 62.100 -0.016 0.000 0.958 197 T CB -0.060 68.799 68.868 -0.015 0.000 1.008 197 T HN 0.761 nan 8.240 nan 0.000 0.521 198 H N 3.317 122.333 119.070 -0.089 0.000 3.354 198 H HA 0.448 5.003 4.556 -0.002 0.000 0.115 198 H C 0.877 176.181 175.328 -0.041 0.000 1.539 198 H CA 0.225 56.223 56.048 -0.083 0.000 1.601 198 H CB 0.538 30.241 29.762 -0.098 0.000 0.985 198 H HN 0.417 nan 8.280 nan 0.000 0.742 199 K N -1.384 118.749 120.400 -0.445 0.000 2.614 199 K HA 0.106 4.425 4.320 -0.002 0.000 0.198 199 K C 0.212 176.680 176.600 -0.221 0.000 1.338 199 K CA 0.700 56.769 56.287 -0.363 0.000 1.066 199 K CB 1.034 33.238 32.500 -0.493 0.000 1.119 199 K HN 0.494 nan 8.250 nan 0.000 0.609 200 T N -1.294 113.211 114.554 -0.082 0.000 3.069 200 T HA 0.113 4.462 4.350 -0.002 0.000 0.252 200 T C 0.384 175.102 174.700 0.030 0.000 1.053 200 T CA -0.110 62.008 62.100 0.029 0.000 0.964 200 T CB 0.118 69.083 68.868 0.162 0.000 1.005 200 T HN 0.053 nan 8.240 nan 0.000 0.532 201 S N -0.536 115.171 115.700 0.013 0.000 2.570 201 S HA 0.305 4.774 4.470 -0.002 0.000 0.286 201 S C 0.273 174.870 174.600 -0.004 0.000 1.143 201 S CA -0.630 57.575 58.200 0.008 0.000 0.921 201 S CB 1.125 64.337 63.200 0.020 0.000 1.108 201 S HN 0.025 nan 8.310 nan 0.000 0.456 202 T N 1.487 116.036 114.554 -0.009 0.000 3.072 202 T HA 0.074 4.423 4.350 -0.002 0.000 0.266 202 T C 0.933 175.626 174.700 -0.011 0.000 1.127 202 T CA 1.001 63.093 62.100 -0.013 0.000 1.107 202 T CB -0.455 68.406 68.868 -0.013 0.000 0.910 202 T HN 1.009 nan 8.240 nan 0.000 0.513 203 S N 2.680 118.376 115.700 -0.007 0.000 2.466 203 S HA 0.390 4.859 4.470 -0.002 0.000 0.313 203 S C -2.614 171.980 174.600 -0.010 0.000 1.078 203 S CA -1.699 56.496 58.200 -0.009 0.000 1.115 203 S CB 0.531 63.727 63.200 -0.007 0.000 1.006 203 S HN 0.124 nan 8.310 nan 0.000 0.487 204 P HA 0.097 nan 4.420 nan 0.000 0.266 204 P C -0.594 176.685 177.300 -0.035 0.000 1.193 204 P CA -0.302 62.782 63.100 -0.027 0.000 0.770 204 P CB 0.353 32.031 31.700 -0.037 0.000 0.836 205 I N 2.592 123.136 120.570 -0.045 0.000 2.441 205 I HA 0.125 4.294 4.170 -0.002 0.000 0.287 205 I C 0.506 176.577 176.117 -0.077 0.000 1.049 205 I CA -0.056 61.212 61.300 -0.052 0.000 1.381 205 I CB 0.761 38.728 38.000 -0.056 0.000 1.409 205 I HN 0.085 nan 8.210 nan 0.000 0.523 206 V N 6.124 125.997 119.914 -0.069 0.000 2.823 206 V HA 0.698 4.817 4.120 -0.002 0.000 0.312 206 V C -0.186 175.864 176.094 -0.075 0.000 1.072 206 V CA -0.897 61.352 62.300 -0.086 0.000 0.937 206 V CB 2.134 33.914 31.823 -0.071 0.000 1.013 206 V HN 0.508 nan 8.190 nan 0.000 0.430 207 K N 2.287 122.631 120.400 -0.093 0.000 2.525 207 K HA 0.813 5.132 4.320 -0.002 0.000 0.254 207 K C -0.864 175.712 176.600 -0.039 0.000 0.934 207 K CA -0.386 55.864 56.287 -0.061 0.000 0.802 207 K CB 2.241 34.699 32.500 -0.069 0.000 1.295 207 K HN 1.063 nan 8.250 nan 0.000 0.433 208 S N 0.786 116.500 115.700 0.024 0.000 2.611 208 S HA 0.812 5.281 4.470 -0.002 0.000 0.268 208 S C -1.145 173.561 174.600 0.177 0.000 1.156 208 S CA -0.971 57.277 58.200 0.080 0.000 0.817 208 S CB 1.151 64.337 63.200 -0.023 0.000 1.122 208 S HN 0.445 nan 8.310 nan 0.000 0.466 209 F N -0.345 119.652 119.950 0.078 0.000 2.650 209 F HA 0.733 5.259 4.527 -0.002 0.000 0.320 209 F C -0.773 175.093 175.800 0.111 0.000 1.091 209 F CA -1.042 57.005 58.000 0.077 0.000 0.962 209 F CB 1.318 40.368 39.000 0.083 0.000 1.363 209 F HN 0.656 nan 8.300 nan 0.000 0.482 210 N N 1.858 120.653 118.700 0.158 0.000 2.518 210 N HA 0.216 4.955 4.740 -0.002 0.000 0.254 210 N C 0.710 176.339 175.510 0.198 0.000 0.979 210 N CA -0.332 52.738 53.050 0.033 0.000 0.930 210 N CB 1.577 40.077 38.487 0.022 0.000 1.152 210 N HN 0.920 nan 8.380 nan 0.000 0.505 211 R N 2.909 123.522 120.500 0.189 0.000 2.174 211 R HA -0.165 4.174 4.340 -0.002 0.000 0.253 211 R C 0.874 177.264 176.300 0.151 0.000 1.165 211 R CA 1.714 57.989 56.100 0.292 0.000 0.984 211 R CB 0.177 30.559 30.300 0.136 0.000 0.873 211 R HN 0.601 nan 8.270 nan 0.000 0.456 212 N N 0.124 118.864 118.700 0.067 0.000 2.207 212 N HA -0.166 4.573 4.740 -0.002 0.000 0.182 212 N C 1.336 176.878 175.510 0.052 0.000 1.020 212 N CA 0.820 53.891 53.050 0.036 0.000 0.858 212 N CB -0.191 38.293 38.487 -0.005 0.000 0.991 212 N HN 0.394 nan 8.380 nan 0.000 0.427 213 E N 0.987 121.226 120.200 0.065 0.000 2.515 213 E HA -0.028 4.321 4.350 -0.002 0.000 0.201 213 E C 0.274 176.921 176.600 0.077 0.000 1.071 213 E CA -0.249 56.188 56.400 0.062 0.000 0.880 213 E CB 0.081 29.819 29.700 0.062 0.000 0.828 213 E HN 0.176 nan 8.360 nan 0.000 0.540 214 C N 0.000 119.360 119.300 0.100 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 214 C CA 0.000 59.074 59.018 0.093 0.000 1.963 214 C CB 0.000 27.803 27.740 0.106 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568