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_K 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 0.052 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 0.033 0.000 1.341 2 I N 1.311 121.917 120.570 0.059 0.000 2.934 2 I HA 0.492 4.663 4.170 0.001 0.000 0.315 2 I C 0.133 176.265 176.117 0.024 0.000 0.997 2 I CA -1.129 60.201 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 0.272 nan 8.210 nan 0.000 0.549 3 V N 3.346 123.268 119.914 0.014 0.000 2.447 3 V HA 0.486 4.607 4.120 0.001 0.000 0.292 3 V C -0.769 175.318 176.094 -0.012 0.000 1.021 3 V CA -0.704 61.601 62.300 0.008 0.000 0.850 3 V CB 1.241 33.077 31.823 0.022 0.000 1.005 3 V HN 0.463 nan 8.190 nan 0.000 0.426 4 L N 4.552 125.755 121.223 -0.034 0.000 2.260 4 L HA 0.546 4.887 4.340 0.001 0.000 0.289 4 L C 0.426 177.287 176.870 -0.016 0.000 1.057 4 L CA 0.022 54.820 54.840 -0.069 0.000 0.811 4 L CB 1.303 43.270 42.059 -0.153 0.000 1.184 4 L HN 0.696 nan 8.230 nan 0.000 0.429 5 T N 3.318 117.872 114.554 0.001 0.000 2.758 5 T HA 0.323 4.673 4.350 0.001 0.000 0.285 5 T C -0.210 174.521 174.700 0.053 0.000 0.981 5 T CA -0.595 61.525 62.100 0.033 0.000 0.965 5 T CB 1.134 70.024 68.868 0.038 0.000 0.927 5 T HN 0.470 nan 8.240 nan 0.000 0.448 6 Q N 2.053 121.896 119.800 0.072 0.000 2.245 6 Q HA 0.683 5.024 4.340 0.001 0.000 0.256 6 Q C -0.504 175.556 176.000 0.099 0.000 0.942 6 Q CA -0.814 55.053 55.803 0.107 0.000 0.896 6 Q CB 1.862 30.681 28.738 0.135 0.000 1.272 6 Q HN 0.798 nan 8.270 nan 0.000 0.442 7 S N 0.893 116.657 115.700 0.107 0.000 2.533 7 S HA 0.640 5.110 4.470 0.001 0.000 0.271 7 S C -2.740 171.907 174.600 0.077 0.000 1.143 7 S CA -1.211 57.038 58.200 0.081 0.000 0.891 7 S CB 1.868 65.107 63.200 0.065 0.000 1.105 7 S HN 0.392 nan 8.310 nan 0.000 0.468 8 P HA 0.415 nan 4.420 nan 0.000 0.279 8 P C 0.301 177.638 177.300 0.062 0.000 1.282 8 P CA -0.447 62.685 63.100 0.053 0.000 0.788 8 P CB 0.840 32.565 31.700 0.041 0.000 1.139 9 K N -0.258 120.174 120.400 0.054 0.000 2.211 9 K HA -0.007 4.313 4.320 0.001 0.000 0.203 9 K C 0.744 177.380 176.600 0.060 0.000 1.050 9 K CA 0.978 57.300 56.287 0.058 0.000 0.945 9 K CB -0.329 32.200 32.500 0.048 0.000 0.732 9 K HN 0.659 nan 8.250 nan 0.000 0.451 10 S N -1.755 113.978 115.700 0.055 0.000 2.565 10 S HA 0.591 5.061 4.470 0.001 0.000 0.269 10 S C -0.831 173.799 174.600 0.050 0.000 1.153 10 S CA -1.139 57.095 58.200 0.058 0.000 0.835 10 S CB 1.217 64.450 63.200 0.055 0.000 1.122 10 S HN -0.036 nan 8.310 nan 0.000 0.462 11 M N 1.812 121.443 119.600 0.052 0.000 2.446 11 M HA 0.517 4.997 4.480 0.001 0.000 0.294 11 M C -1.293 175.034 176.300 0.045 0.000 1.158 11 M CA -0.487 54.836 55.300 0.037 0.000 0.899 11 M CB 2.732 35.342 32.600 0.017 0.000 1.687 11 M HN 0.755 nan 8.290 nan 0.000 0.455 12 S N 2.318 118.043 115.700 0.042 0.000 2.659 12 S HA 0.749 5.220 4.470 0.001 0.000 0.312 12 S C -0.805 173.819 174.600 0.040 0.000 1.114 12 S CA -0.760 57.473 58.200 0.055 0.000 1.063 12 S CB 1.531 64.777 63.200 0.076 0.000 0.996 12 S HN 0.566 nan 8.310 nan 0.000 0.478 13 V N 0.726 120.659 119.914 0.031 0.000 3.181 13 V HA 0.827 4.947 4.120 0.001 0.000 0.308 13 V C -0.385 175.717 176.094 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 33.654 31.823 -0.014 0.000 1.069 13 V HN 0.614 nan 8.190 nan 0.000 0.441 14 S N 0.887 116.591 115.700 0.007 0.000 2.616 14 S HA 0.552 5.022 4.470 0.001 0.000 0.277 14 S C -0.020 174.569 174.600 -0.017 0.000 1.234 14 S CA -0.083 58.119 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 1.736 nan 8.310 nan 0.000 0.522 15 V N 2.638 122.539 119.914 -0.023 0.000 2.434 15 V HA 0.496 4.617 4.120 0.001 0.000 0.281 15 V C 1.012 177.086 176.094 -0.034 0.000 1.005 15 V CA 1.632 63.912 62.300 -0.033 0.000 1.089 15 V CB -0.389 31.414 31.823 -0.033 0.000 0.978 15 V HN 1.251 nan 8.190 nan 0.000 0.474 16 G N 3.798 112.569 108.800 -0.047 0.000 2.545 16 G HA2 -0.155 3.806 3.960 0.001 0.000 0.195 16 G HA3 -0.155 3.806 3.960 0.001 0.000 0.195 16 G C 0.261 175.127 174.900 -0.058 0.000 1.009 16 G CA 0.087 45.157 45.100 -0.049 0.000 0.703 16 G HN 0.762 nan 8.290 nan 0.000 0.479 17 E N 0.559 120.728 120.200 -0.053 0.000 2.455 17 E HA 0.285 4.635 4.350 0.001 0.000 0.259 17 E C 0.355 176.906 176.600 -0.081 0.000 1.245 17 E CA 0.086 56.453 56.400 -0.056 0.000 1.013 17 E CB 0.502 30.177 29.700 -0.043 0.000 0.978 17 E HN 0.373 nan 8.360 nan 0.000 0.479 18 R N 0.562 121.015 120.500 -0.078 0.000 2.637 18 R HA 0.490 4.830 4.340 0.001 0.000 0.291 18 R C -1.527 174.712 176.300 -0.100 0.000 0.963 18 R CA -0.482 55.558 56.100 -0.101 0.000 0.901 18 R CB 1.311 31.558 30.300 -0.087 0.000 1.160 18 R HN 0.265 nan 8.270 nan 0.000 0.457 19 V N 1.683 121.517 119.914 -0.133 0.000 3.049 19 V HA 0.521 4.642 4.120 0.001 0.000 0.309 19 V C -0.809 175.191 176.094 -0.156 0.000 1.148 19 V CA -0.721 61.501 62.300 -0.130 0.000 0.990 19 V CB 2.681 34.418 31.823 -0.143 0.000 1.039 19 V HN 0.872 nan 8.190 nan 0.000 0.430 20 T N 4.418 118.893 114.554 -0.132 0.000 2.991 20 T HA 0.559 4.910 4.350 0.001 0.000 0.303 20 T C -1.121 173.511 174.700 -0.114 0.000 1.015 20 T CA -0.411 61.605 62.100 -0.141 0.000 1.007 20 T CB 1.124 69.934 68.868 -0.098 0.000 1.034 20 T HN 0.270 nan 8.240 nan 0.000 0.446 21 L N 2.805 123.929 121.223 -0.165 0.000 2.344 21 L HA 0.775 5.116 4.340 0.001 0.000 0.272 21 L C 0.705 177.610 176.870 0.058 0.000 1.035 21 L CA -0.601 54.198 54.840 -0.068 0.000 0.807 21 L CB 1.589 43.571 42.059 -0.128 0.000 1.237 21 L HN 0.783 nan 8.230 nan 0.000 0.442 22 S N 0.867 116.685 115.700 0.196 0.000 2.513 22 S HA 0.577 5.048 4.470 0.001 0.000 0.299 22 S C -0.948 173.862 174.600 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 0.701 nan 8.310 nan 0.000 0.485 23 C N 4.509 124.019 119.300 0.350 0.000 2.446 23 C HA 0.779 5.239 4.460 0.001 0.000 0.329 23 C C -1.524 173.566 174.990 0.168 0.000 1.166 23 C CA -0.557 58.547 59.018 0.144 0.000 1.341 23 C CB 0.670 28.301 27.740 -0.181 0.000 1.970 23 C HN 0.931 nan 8.230 nan 0.000 0.452 24 K N 4.463 124.922 120.400 0.098 0.000 2.413 24 K HA 0.689 5.010 4.320 0.001 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 0.784 nan 8.250 nan 0.000 0.427 25 A N 1.218 124.076 122.820 0.063 0.000 2.293 25 A HA 0.348 4.668 4.320 0.001 0.000 0.302 25 A C 1.028 178.626 177.584 0.024 0.000 1.119 25 A CA -0.351 51.693 52.037 0.011 0.000 0.823 25 A CB 0.471 19.462 19.000 -0.017 0.000 1.097 25 A HN 0.727 nan 8.150 nan 0.000 0.491 26 S N 0.001 115.711 115.700 0.016 0.000 2.603 26 S HA 0.124 4.595 4.470 0.001 0.000 0.229 26 S C 0.368 174.982 174.600 0.023 0.000 0.972 26 S CA 0.944 59.157 58.200 0.022 0.000 0.935 26 S CB -0.389 62.827 63.200 0.026 0.000 0.769 26 S HN 0.751 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 0.289 4.639 4.350 0.001 0.000 0.266 27 E C -1.357 175.214 176.600 -0.048 0.000 1.065 27 E CA -1.007 55.394 56.400 0.003 0.000 0.885 27 E CB 0.410 30.133 29.700 0.038 0.000 1.659 27 E HN 0.130 nan 8.360 nan 0.000 0.462 28 N N 1.039 119.676 118.700 -0.105 0.000 2.529 28 N HA 0.138 4.878 4.740 0.001 0.000 0.278 28 N C 0.075 175.271 175.510 -0.523 0.000 1.146 28 N CA 0.177 53.108 53.050 -0.200 0.000 0.980 28 N CB 1.487 39.877 38.487 -0.163 0.000 1.124 28 N HN 0.383 nan 8.380 nan 0.000 0.458 29 V N -1.109 118.540 119.914 -0.441 0.000 3.337 29 V HA 0.279 4.400 4.120 0.001 0.000 0.307 29 V C 0.516 176.411 176.094 -0.331 0.000 1.505 29 V CA -0.176 61.745 62.300 -0.633 0.000 1.072 29 V CB -0.201 31.492 31.823 -0.217 0.000 0.929 29 V HN 0.675 nan 8.190 nan 0.000 0.455 30 D N 2.712 122.963 120.400 -0.248 0.000 4.508 30 D HA -0.278 4.363 4.640 0.001 0.000 0.178 30 D C 1.291 177.505 176.300 -0.143 0.000 0.644 30 D CA 3.337 57.214 54.000 -0.204 0.000 1.244 30 D CB -1.506 39.126 40.800 -0.280 0.000 0.727 30 D HN 0.839 nan 8.370 nan 0.000 0.495 31 T N -2.972 111.338 114.554 -0.406 0.000 3.262 31 T HA 0.282 4.633 4.350 0.001 0.000 0.300 31 T C 0.610 175.171 174.700 -0.232 0.000 0.959 31 T CA -0.381 61.590 62.100 -0.215 0.000 0.936 31 T CB -0.638 68.101 68.868 -0.216 0.000 1.169 31 T HN 0.355 nan 8.240 nan 0.000 0.532 32 Y N 1.999 122.335 120.300 0.060 0.000 3.007 32 Y HA 0.507 5.058 4.550 0.001 0.000 0.390 32 Y C 0.261 176.119 175.900 -0.070 0.000 1.065 32 Y CA -0.803 57.328 58.100 0.052 0.000 1.845 32 Y CB -0.283 38.240 38.460 0.104 0.000 1.828 32 Y HN 0.110 nan 8.280 nan 0.000 0.458 33 V N 1.017 120.871 119.914 -0.099 0.000 2.864 33 V HA 0.600 4.720 4.120 0.001 0.000 0.314 33 V C -0.447 175.479 176.094 -0.280 0.000 1.073 33 V CA -1.173 60.805 62.300 -0.536 0.000 0.956 33 V CB 1.985 33.183 31.823 -1.042 0.000 1.023 33 V HN 0.271 nan 8.190 nan 0.000 0.435 34 F N -0.052 119.607 119.950 -0.486 0.000 2.693 34 F HA 0.767 5.295 4.527 0.001 0.000 0.309 34 F C -1.811 173.617 175.800 -0.621 0.000 1.129 34 F CA -1.492 56.267 58.000 -0.403 0.000 0.948 34 F CB 1.027 39.818 39.000 -0.349 0.000 1.315 34 F HN 0.378 nan 8.300 nan 0.000 0.447 35 W N 1.465 122.644 121.300 -0.202 0.000 2.666 35 W HA 0.762 5.422 4.660 0.001 0.000 0.334 35 W C -1.558 174.814 176.519 -0.244 0.000 1.051 35 W CA -0.768 56.465 57.345 -0.186 0.000 1.224 35 W CB 1.830 31.282 29.460 -0.013 0.000 1.405 35 W HN 0.364 nan 8.180 nan 0.000 0.513 36 F N 1.380 121.609 119.950 0.465 0.000 2.522 36 F HA 0.376 4.904 4.527 0.001 0.000 0.324 36 F C 0.183 176.115 175.800 0.220 0.000 1.077 36 F CA -1.222 56.965 58.000 0.312 0.000 0.944 36 F CB 1.959 41.130 39.000 0.286 0.000 1.175 36 F HN 0.147 nan 8.300 nan 0.000 0.468 37 Q N 3.489 123.440 119.800 0.251 0.000 2.363 37 Q HA 0.244 4.584 4.340 0.001 0.000 0.265 37 Q C -1.430 174.499 176.000 -0.118 0.000 1.032 37 Q CA -0.629 55.077 55.803 -0.162 0.000 0.746 37 Q CB 1.661 30.286 28.738 -0.189 0.000 1.237 37 Q HN 0.782 nan 8.270 nan 0.000 0.475 38 Q N 4.480 124.181 119.800 -0.165 0.000 2.394 38 Q HA 0.308 4.649 4.340 0.001 0.000 0.259 38 Q C -1.061 174.863 176.000 -0.127 0.000 1.021 38 Q CA -0.382 55.377 55.803 -0.074 0.000 0.805 38 Q CB 1.046 29.814 28.738 0.050 0.000 1.226 38 Q HN 0.468 nan 8.270 nan 0.000 0.476 39 K N 3.390 123.730 120.400 -0.099 0.000 2.120 39 K HA 0.316 4.636 4.320 0.001 0.000 0.245 39 K C -2.244 174.323 176.600 -0.055 0.000 1.024 39 K CA -1.641 54.598 56.287 -0.080 0.000 0.906 39 K CB 0.352 32.821 32.500 -0.053 0.000 1.051 39 K HN 0.501 nan 8.250 nan 0.000 0.491 40 P HA -0.081 nan 4.420 nan 0.000 0.267 40 P C -1.052 176.228 177.300 -0.034 0.000 1.209 40 P CA 0.420 63.497 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 0.966 121.349 120.400 -0.028 0.000 2.716 41 D HA -0.139 4.501 4.640 0.001 0.000 0.239 41 D C -0.332 175.951 176.300 -0.029 0.000 1.125 41 D CA 1.158 55.142 54.000 -0.026 0.000 0.681 41 D CB -1.063 39.722 40.800 -0.024 0.000 1.070 41 D HN 0.617 nan 8.370 nan 0.000 0.432 42 Q N -0.756 119.024 119.800 -0.033 0.000 2.353 42 Q HA 0.396 4.736 4.340 0.001 0.000 0.275 42 Q C -0.150 175.823 176.000 -0.045 0.000 1.029 42 Q CA -0.772 55.011 55.803 -0.034 0.000 0.848 42 Q CB 1.914 30.634 28.738 -0.030 0.000 1.390 42 Q HN 0.177 nan 8.270 nan 0.000 0.401 43 S N 0.921 116.592 115.700 -0.049 0.000 2.579 43 S HA 0.381 4.852 4.470 0.001 0.000 0.275 43 S C -2.339 172.214 174.600 -0.078 0.000 1.345 43 S CA -0.888 57.267 58.200 -0.076 0.000 1.031 43 S CB 0.075 63.232 63.200 -0.071 0.000 0.892 43 S HN 0.256 nan 8.310 nan 0.000 0.529 44 P HA 0.240 nan 4.420 nan 0.000 0.269 44 P C -0.697 176.587 177.300 -0.026 0.000 1.217 44 P CA -0.179 62.851 63.100 -0.116 0.000 0.783 44 P CB 0.315 31.791 31.700 -0.374 0.000 0.898 45 K N 1.023 121.492 120.400 0.115 0.000 2.371 45 K HA 0.438 4.758 4.320 0.001 0.000 0.251 45 K C -1.003 175.831 176.600 0.391 0.000 0.934 45 K CA -1.042 55.358 56.287 0.188 0.000 0.798 45 K CB 1.452 34.023 32.500 0.118 0.000 1.204 45 K HN 0.218 nan 8.250 nan 0.000 0.427 46 L N 4.298 125.749 121.223 0.380 0.000 2.456 46 L HA 0.067 4.408 4.340 0.001 0.000 0.277 46 L C 0.197 177.232 176.870 0.276 0.000 1.124 46 L CA 0.260 55.292 54.840 0.320 0.000 0.880 46 L CB 0.158 42.203 42.059 -0.024 0.000 1.192 46 L HN 0.736 nan 8.230 nan 0.000 0.463 47 L N 5.376 126.722 121.223 0.204 0.000 2.208 47 L HA 0.284 4.625 4.340 0.001 0.000 0.196 47 L C 0.034 176.994 176.870 0.150 0.000 1.130 47 L CA 0.915 55.825 54.840 0.117 0.000 0.791 47 L CB -0.058 42.050 42.059 0.082 0.000 0.969 47 L HN 0.490 nan 8.230 nan 0.000 0.468 48 L N 0.885 122.212 121.223 0.174 0.000 2.295 48 L HA 0.269 4.609 4.340 0.001 0.000 0.281 48 L C -1.208 175.752 176.870 0.150 0.000 1.018 48 L CA -0.613 54.316 54.840 0.149 0.000 0.841 48 L CB 0.534 42.716 42.059 0.205 0.000 1.218 48 L HN 0.273 nan 8.230 nan 0.000 0.424 49 Y N 2.420 122.786 120.300 0.111 0.000 2.365 49 Y HA 0.699 5.250 4.550 0.001 0.000 0.340 49 Y C 0.756 176.720 175.900 0.106 0.000 1.016 49 Y CA -0.946 57.169 58.100 0.026 0.000 1.196 49 Y CB 0.495 38.907 38.460 -0.080 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 3.789 3.960 0.001 0.000 0.686 50 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 50 G C -2.712 172.199 174.900 0.018 0.000 1.244 50 G CA -0.783 44.364 45.100 0.079 0.000 0.947 50 G HN 0.801 nan 8.290 nan 0.000 0.584 51 P HA 0.189 nan 4.420 nan 0.000 0.269 51 P C 0.944 178.286 177.300 0.071 0.000 1.205 51 P CA 1.540 64.764 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 -0.357 115.387 115.700 0.073 0.000 3.521 52 S HA -0.213 4.257 4.470 0.001 0.000 0.362 52 S C -0.127 174.430 174.600 -0.071 0.000 1.044 52 S CA 0.725 58.923 58.200 -0.003 0.000 1.091 52 S CB -2.576 60.624 63.200 -0.000 0.000 0.908 52 S HN 0.685 nan 8.310 nan 0.000 0.473 53 N N 1.159 119.763 118.700 -0.159 0.000 2.581 53 N HA 0.245 4.985 4.740 0.001 0.000 0.279 53 N C -0.759 174.573 175.510 -0.297 0.000 1.124 53 N CA -0.571 52.279 53.050 -0.333 0.000 0.833 53 N CB 1.571 39.600 38.487 -0.763 0.000 1.338 53 N HN 0.420 nan 8.380 nan 0.000 0.533 54 R N 1.772 122.245 120.500 -0.045 0.000 2.421 54 R HA 0.068 4.408 4.340 0.001 0.000 0.305 54 R C 0.131 176.601 176.300 0.284 0.000 1.039 54 R CA 0.012 56.168 56.100 0.094 0.000 1.003 54 R CB 0.597 30.958 30.300 0.102 0.000 0.959 54 R HN 0.510 nan 8.270 nan 0.000 0.427 55 Y N 1.979 122.428 120.300 0.248 0.000 2.385 55 Y HA -0.068 4.483 4.550 0.001 0.000 0.346 55 Y C 0.601 176.604 175.900 0.171 0.000 1.270 55 Y CA -0.134 58.183 58.100 0.362 0.000 1.472 55 Y CB 0.838 39.471 38.460 0.288 0.000 1.354 55 Y HN 0.485 nan 8.280 nan 0.000 0.611 56 T N 3.877 118.008 114.554 -0.705 0.000 2.765 56 T HA 0.235 4.585 4.350 0.001 0.000 0.275 56 T C 0.673 175.164 174.700 -0.348 0.000 1.007 56 T CA 1.622 63.392 62.100 -0.550 0.000 1.175 56 T CB -0.570 67.852 68.868 -0.743 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 3.675 3.960 0.001 0.000 0.254 57 G HA3 -0.285 3.675 3.960 0.001 0.000 0.254 57 G C 0.164 175.066 174.900 0.004 0.000 1.712 57 G CA -0.420 44.642 45.100 -0.063 0.000 1.374 57 G HN 1.117 nan 8.290 nan 0.000 0.631 58 V N 4.401 124.322 119.914 0.013 0.000 3.141 58 V HA 0.067 4.188 4.120 0.001 0.000 0.280 58 V C -0.860 175.325 176.094 0.151 0.000 1.388 58 V CA 0.806 63.134 62.300 0.046 0.000 1.417 58 V CB -0.633 31.191 31.823 0.001 0.000 0.805 58 V HN 0.706 nan 8.190 nan 0.000 0.434 59 P HA 0.144 nan 4.420 nan 0.000 0.271 59 P C 0.405 177.843 177.300 0.231 0.000 1.218 59 P CA -0.376 62.858 63.100 0.222 0.000 0.780 59 P CB 0.666 32.494 31.700 0.213 0.000 0.901 60 D N 2.775 123.240 120.400 0.108 0.000 2.411 60 D HA -0.159 4.481 4.640 0.001 0.000 0.226 60 D C 1.161 177.465 176.300 0.007 0.000 0.988 60 D CA 0.674 54.712 54.000 0.064 0.000 0.938 60 D CB -0.302 40.515 40.800 0.028 0.000 0.883 60 D HN 0.508 nan 8.370 nan 0.000 0.525 61 R N -0.102 120.368 120.500 -0.050 0.000 2.236 61 R HA 0.063 4.403 4.340 0.001 0.000 0.208 61 R C 0.274 176.360 176.300 -0.356 0.000 1.036 61 R CA 0.278 56.232 56.100 -0.245 0.000 1.001 61 R CB -0.179 29.898 30.300 -0.373 0.000 0.896 61 R HN 0.123 nan 8.270 nan 0.000 0.464 62 F N 1.494 121.413 119.950 -0.051 0.000 2.404 62 F HA 0.306 4.834 4.527 0.001 0.000 0.339 62 F C 0.806 176.554 175.800 -0.086 0.000 1.105 62 F CA -0.232 57.720 58.000 -0.080 0.000 1.087 62 F CB 1.780 40.757 39.000 -0.038 0.000 1.143 62 F HN -0.076 nan 8.300 nan 0.000 0.491 63 T N -0.346 114.237 114.554 0.049 0.000 2.749 63 T HA 0.858 5.209 4.350 0.001 0.000 0.310 63 T C -0.681 173.966 174.700 -0.088 0.000 1.496 63 T CA -0.763 61.327 62.100 -0.016 0.000 1.006 63 T CB 1.558 70.406 68.868 -0.034 0.000 1.457 63 T HN 0.970 nan 8.240 nan 0.000 0.497 64 G N -0.333 108.428 108.800 -0.064 0.000 2.606 64 G HA2 0.847 4.808 3.960 0.001 0.000 0.300 64 G HA3 0.847 4.808 3.960 0.001 0.000 0.300 64 G C -0.966 173.944 174.900 0.017 0.000 1.360 64 G CA -0.140 44.922 45.100 -0.063 0.000 0.783 64 G HN 1.996 nan 8.290 nan 0.000 0.484 65 S N -2.123 113.626 115.700 0.082 0.000 2.627 65 S HA 0.934 5.405 4.470 0.001 0.000 0.268 65 S C -0.207 174.412 174.600 0.032 0.000 1.130 65 S CA 0.537 58.769 58.200 0.053 0.000 0.819 65 S CB 1.303 64.494 63.200 -0.015 0.000 1.100 65 S HN 2.909 nan 8.310 nan 0.000 0.465 66 G N 0.080 108.807 108.800 -0.121 0.000 2.353 66 G HA2 0.562 4.523 3.960 0.001 0.000 0.424 66 G HA3 0.562 4.523 3.960 0.001 0.000 0.424 66 G C -0.552 173.999 174.900 -0.582 0.000 1.320 66 G CA 0.401 45.219 45.100 -0.469 0.000 0.995 66 G HN 2.693 nan 8.290 nan 0.000 0.580 67 S N -2.856 112.264 115.700 -0.966 0.000 2.688 67 S HA 0.803 5.273 4.470 0.001 0.000 0.266 67 S C 0.622 174.914 174.600 -0.513 0.000 1.061 67 S CA 0.653 58.523 58.200 -0.549 0.000 0.844 67 S CB 1.003 64.059 63.200 -0.240 0.000 1.103 67 S HN 2.684 nan 8.310 nan 0.000 0.471 68 T N 0.516 114.945 114.554 -0.208 0.000 13.777 68 T HA -0.290 4.061 4.350 0.001 0.000 0.419 68 T C 1.178 175.843 174.700 -0.059 0.000 1.441 68 T CA 2.919 64.932 62.100 -0.144 0.000 2.345 68 T CB -2.111 66.660 68.868 -0.161 0.000 2.780 68 T HN 1.761 nan 8.240 nan 0.000 0.449 69 T N 0.475 114.963 114.554 -0.110 0.000 3.029 69 T HA 0.263 4.614 4.350 0.001 0.000 0.256 69 T C -1.424 173.347 174.700 0.119 0.000 0.914 69 T CA 0.556 62.695 62.100 0.066 0.000 0.880 69 T CB 0.362 69.236 68.868 0.010 0.000 1.246 69 T HN 0.385 nan 8.240 nan 0.000 0.523 70 D N 0.938 121.230 120.400 -0.180 0.000 2.391 70 D HA 0.580 5.221 4.640 0.001 0.000 0.245 70 D C -0.997 175.113 176.300 -0.316 0.000 1.069 70 D CA -0.121 53.839 54.000 -0.067 0.000 0.831 70 D CB 1.230 41.993 40.800 -0.061 0.000 1.204 70 D HN 0.336 nan 8.370 nan 0.000 0.503 71 F N -0.083 119.904 119.950 0.061 0.000 2.620 71 F HA 0.637 5.164 4.527 0.001 0.000 0.320 71 F C 0.455 176.422 175.800 0.278 0.000 1.069 71 F CA -0.978 57.112 58.000 0.151 0.000 0.953 71 F CB 2.486 41.584 39.000 0.162 0.000 1.322 71 F HN 0.106 nan 8.300 nan 0.000 0.479 72 T N 0.193 115.023 114.554 0.460 0.000 3.041 72 T HA 0.605 4.955 4.350 0.001 0.000 0.321 72 T C -1.902 172.702 174.700 -0.160 0.000 1.184 72 T CA -0.727 61.492 62.100 0.198 0.000 1.050 72 T CB 1.652 70.547 68.868 0.046 0.000 1.159 72 T HN 0.601 nan 8.240 nan 0.000 0.469 73 L N 3.074 123.894 121.223 -0.671 0.000 2.317 73 L HA 0.887 5.227 4.340 0.001 0.000 0.281 73 L C -0.067 176.524 176.870 -0.466 0.000 1.024 73 L CA 0.175 54.482 54.840 -0.888 0.000 0.810 73 L CB 1.691 42.812 42.059 -1.564 0.000 1.240 73 L HN 1.160 nan 8.230 nan 0.000 0.427 74 T N 3.347 117.713 114.554 -0.314 0.000 2.916 74 T HA 0.683 5.034 4.350 0.001 0.000 0.298 74 T C -0.566 173.989 174.700 -0.242 0.000 1.031 74 T CA -0.574 61.382 62.100 -0.241 0.000 0.993 74 T CB 0.829 69.594 68.868 -0.170 0.000 1.045 74 T HN 0.500 nan 8.240 nan 0.000 0.454 75 I N 3.611 124.008 120.570 -0.288 0.000 2.362 75 I HA 0.266 4.437 4.170 0.001 0.000 0.289 75 I C 1.716 177.670 176.117 -0.270 0.000 0.994 75 I CA -1.022 60.045 61.300 -0.388 0.000 1.158 75 I CB 1.996 39.695 38.000 -0.503 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 4.279 119.833 115.700 -0.244 0.000 2.351 76 S HA -0.136 4.335 4.470 0.001 0.000 0.220 76 S C 0.884 175.392 174.600 -0.154 0.000 1.035 76 S CA 1.158 59.257 58.200 -0.167 0.000 1.031 76 S CB -0.327 62.788 63.200 -0.142 0.000 0.928 76 S HN 0.758 nan 8.310 nan 0.000 0.433 77 S N 1.208 116.802 115.700 -0.176 0.000 2.524 77 S HA 0.600 5.070 4.470 0.001 0.000 0.227 77 S C -0.491 174.012 174.600 -0.161 0.000 1.304 77 S CA -0.974 57.142 58.200 -0.140 0.000 1.185 77 S CB 0.871 64.010 63.200 -0.102 0.000 1.104 77 S HN 0.305 nan 8.310 nan 0.000 0.475 78 V N 3.635 123.453 119.914 -0.160 0.000 2.872 78 V HA -0.002 4.118 4.120 0.001 0.000 0.302 78 V C 0.410 176.448 176.094 -0.092 0.000 1.166 78 V CA 0.522 62.736 62.300 -0.143 0.000 1.298 78 V CB -0.151 31.612 31.823 -0.100 0.000 0.894 78 V HN 0.814 nan 8.190 nan 0.000 0.509 79 Q N 2.283 122.043 119.800 -0.066 0.000 2.486 79 Q HA 0.639 4.980 4.340 0.001 0.000 0.274 79 Q C 1.039 177.032 176.000 -0.011 0.000 1.076 79 Q CA -0.145 55.638 55.803 -0.033 0.000 0.872 79 Q CB 1.574 30.302 28.738 -0.016 0.000 1.383 79 Q HN 0.698 nan 8.270 nan 0.000 0.478 80 A N 0.227 123.039 122.820 -0.012 0.000 2.119 80 A HA -0.114 4.206 4.320 0.001 0.000 0.217 80 A C 1.378 178.962 177.584 -0.000 0.000 1.153 80 A CA 1.247 53.273 52.037 -0.019 0.000 0.692 80 A CB -0.042 18.938 19.000 -0.034 0.000 0.799 80 A HN 0.595 nan 8.150 nan 0.000 0.458 81 E N 0.884 121.100 120.200 0.026 0.000 2.051 81 E HA -0.079 4.272 4.350 0.001 0.000 0.189 81 E C 0.904 177.563 176.600 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 29.324 29.700 0.066 0.000 0.761 81 E HN 0.465 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 -0.106 4.535 4.640 0.001 0.000 0.225 82 D C 0.188 176.657 176.300 0.280 0.000 0.983 82 D CA 0.260 54.431 54.000 0.285 0.000 0.949 82 D CB -0.380 40.557 40.800 0.229 0.000 0.879 82 D HN 0.073 nan 8.370 nan 0.000 0.520 83 L N 0.431 121.738 121.223 0.140 0.000 2.500 83 L HA 0.374 4.714 4.340 0.001 0.000 0.272 83 L C -0.022 176.893 176.870 0.075 0.000 1.149 83 L CA -0.260 54.641 54.840 0.102 0.000 0.897 83 L CB -0.308 41.760 42.059 0.014 0.000 1.178 83 L HN 0.035 nan 8.230 nan 0.000 0.473 84 A N 3.996 126.872 122.820 0.095 0.000 2.438 84 A HA 0.504 4.825 4.320 0.001 0.000 0.301 84 A C -1.726 175.773 177.584 -0.141 0.000 1.101 84 A CA -0.615 51.348 52.037 -0.123 0.000 0.621 84 A CB 0.391 19.152 19.000 -0.399 0.000 1.350 84 A HN 0.543 nan 8.150 nan 0.000 0.496 85 D N -0.050 120.183 120.400 -0.278 0.000 2.349 85 D HA 0.589 5.230 4.640 0.001 0.000 0.232 85 D C -1.596 174.423 176.300 -0.468 0.000 1.071 85 D CA 0.212 54.071 54.000 -0.236 0.000 0.832 85 D CB 0.399 41.088 40.800 -0.185 0.000 1.086 85 D HN 0.291 nan 8.370 nan 0.000 0.504 86 Y N 2.985 123.190 120.300 -0.157 0.000 2.320 86 Y HA 0.331 4.881 4.550 0.001 0.000 0.334 86 Y C 0.742 176.609 175.900 -0.055 0.000 1.055 86 Y CA -0.410 57.682 58.100 -0.013 0.000 1.143 86 Y CB 1.096 39.627 38.460 0.119 0.000 1.193 86 Y HN 0.354 nan 8.280 nan 0.000 0.477 87 H N 1.167 120.517 119.070 0.468 0.000 2.670 87 H HA 0.513 5.070 4.556 0.001 0.000 0.361 87 H C -0.991 174.459 175.328 0.203 0.000 1.169 87 H CA -0.885 55.382 56.048 0.365 0.000 1.198 87 H CB 2.104 32.087 29.762 0.369 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 0.129 0.000 2.455 88 C HA 0.752 5.212 4.460 0.001 0.000 0.320 88 C C 0.390 175.203 174.990 -0.296 0.000 1.226 88 C CA -0.241 58.517 59.018 -0.435 0.000 1.569 88 C CB 0.933 28.280 27.740 -0.655 0.000 2.200 88 C HN 0.930 nan 8.230 nan 0.000 0.491 89 G N 2.891 111.146 108.800 -0.909 0.000 2.706 89 G HA2 0.656 4.616 3.960 0.001 0.000 0.297 89 G HA3 0.656 4.616 3.960 0.001 0.000 0.297 89 G C -1.693 172.207 174.900 -1.666 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 -0.841 0.000 2.394 90 Q HA 0.719 5.060 4.340 0.001 0.000 0.273 90 Q C -0.344 175.593 176.000 -0.106 0.000 1.089 90 Q CA -0.872 54.677 55.803 -0.424 0.000 0.812 90 Q CB 2.145 30.719 28.738 -0.273 0.000 1.353 90 Q HN 0.645 nan 8.270 nan 0.000 0.438 91 S N 0.230 115.955 115.700 0.042 0.000 2.901 91 S HA 0.155 4.625 4.470 0.001 0.000 0.248 91 S C -0.241 174.346 174.600 -0.020 0.000 1.021 91 S CA -0.480 57.643 58.200 -0.129 0.000 1.090 91 S CB -0.409 62.464 63.200 -0.545 0.000 1.039 91 S HN 0.652 nan 8.310 nan 0.000 0.514 92 Y N 3.307 123.599 120.300 -0.013 0.000 2.138 92 Y HA 0.259 4.809 4.550 0.001 0.000 0.286 92 Y C 0.902 176.756 175.900 -0.077 0.000 1.115 92 Y CA 1.327 59.424 58.100 -0.006 0.000 1.105 92 Y CB -0.529 38.025 38.460 0.157 0.000 1.004 92 Y HN 0.519 nan 8.280 nan 0.000 0.494 93 S N -0.962 114.692 115.700 -0.076 0.000 2.681 93 S HA 0.425 4.895 4.470 0.001 0.000 0.299 93 S C -1.380 173.202 174.600 -0.030 0.000 1.113 93 S CA -0.691 57.399 58.200 -0.182 0.000 1.013 93 S CB 1.229 64.396 63.200 -0.055 0.000 1.076 93 S HN 0.177 nan 8.310 nan 0.000 0.534 94 Y N 1.578 121.819 120.300 -0.100 0.000 2.334 94 Y HA 0.535 5.086 4.550 0.001 0.000 0.328 94 Y C -2.015 173.820 175.900 -0.108 0.000 1.130 94 Y CA -1.935 56.051 58.100 -0.189 0.000 1.163 94 Y CB 0.729 39.034 38.460 -0.257 0.000 1.207 94 Y HN 0.571 nan 8.280 nan 0.000 0.471 95 P HA 0.133 nan 4.420 nan 0.000 0.278 95 P C -1.394 175.976 177.300 0.118 0.000 1.238 95 P CA -0.463 62.662 63.100 0.042 0.000 0.794 95 P CB 0.453 32.160 31.700 0.011 0.000 0.955 96 Y N 0.668 121.010 120.300 0.070 0.000 2.511 96 Y HA 0.334 4.885 4.550 0.001 0.000 0.332 96 Y C 1.635 177.415 175.900 -0.200 0.000 1.177 96 Y CA -0.096 57.959 58.100 -0.076 0.000 1.422 96 Y CB -0.359 38.061 38.460 -0.067 0.000 1.271 96 Y HN 0.393 nan 8.280 nan 0.000 0.550 97 T N -0.148 114.305 114.554 -0.169 0.000 2.887 97 T HA 0.850 5.201 4.350 0.001 0.000 0.292 97 T C -1.039 173.355 174.700 -0.511 0.000 1.087 97 T CA -0.907 61.062 62.100 -0.218 0.000 1.009 97 T CB 1.563 70.405 68.868 -0.044 0.000 1.203 97 T HN 0.214 nan 8.240 nan 0.000 0.518 98 F N -0.615 119.337 119.950 0.004 0.000 2.611 98 F HA 0.719 5.247 4.527 0.001 0.000 0.324 98 F C 1.056 176.833 175.800 -0.038 0.000 1.061 98 F CA -0.935 57.044 58.000 -0.035 0.000 0.954 98 F CB 1.687 40.687 39.000 0.000 0.000 1.301 98 F HN 1.010 nan 8.300 nan 0.000 0.482 99 G N -0.206 108.692 108.800 0.164 0.000 2.539 99 G HA2 0.389 4.350 3.960 0.001 0.000 0.258 99 G HA3 0.389 4.350 3.960 0.001 0.000 0.258 99 G C 0.916 175.934 174.900 0.195 0.000 1.202 99 G CA -0.213 44.950 45.100 0.104 0.000 0.851 99 G HN 0.971 nan 8.290 nan 0.000 0.556 100 G N -0.776 108.114 108.800 0.150 0.000 2.559 100 G HA2 0.438 4.399 3.960 0.001 0.000 0.216 100 G HA3 0.438 4.399 3.960 0.001 0.000 0.216 100 G C 1.036 176.065 174.900 0.215 0.000 1.126 100 G CA 0.974 46.168 45.100 0.156 0.000 0.778 100 G HN 2.003 nan 8.290 nan 0.000 0.543 101 G N -2.245 106.698 108.800 0.239 0.000 2.675 101 G HA2 0.277 4.238 3.960 0.001 0.000 0.686 101 G HA3 0.277 4.238 3.960 0.001 0.000 0.686 101 G C -0.449 174.504 174.900 0.089 0.000 1.215 101 G CA -0.054 45.127 45.100 0.136 0.000 0.777 101 G HN 0.951 nan 8.290 nan 0.000 0.638 102 T N 1.129 115.727 114.554 0.073 0.000 3.050 102 T HA 0.509 4.860 4.350 0.001 0.000 0.310 102 T C -0.068 174.703 174.700 0.118 0.000 0.978 102 T CA -0.450 61.714 62.100 0.107 0.000 1.013 102 T CB 0.689 69.643 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 0.086 0.000 2.383 103 K HA 0.262 4.583 4.320 0.001 0.000 0.286 103 K C -0.481 176.194 176.600 0.124 0.000 1.051 103 K CA -0.578 55.765 56.287 0.094 0.000 0.974 103 K CB 0.435 32.970 32.500 0.059 0.000 0.968 103 K HN 0.501 nan 8.250 nan 0.000 0.475 104 L N 5.157 126.493 121.223 0.188 0.000 2.265 104 L HA 0.213 4.553 4.340 0.001 0.000 0.288 104 L C -0.821 176.117 176.870 0.114 0.000 1.058 104 L CA 0.368 55.304 54.840 0.160 0.000 0.809 104 L CB 0.883 43.094 42.059 0.253 0.000 1.179 104 L HN 0.579 nan 8.230 nan 0.000 0.429 105 E N 6.051 126.301 120.200 0.084 0.000 2.199 105 E HA 0.403 4.754 4.350 0.001 0.000 0.265 105 E C -0.891 175.749 176.600 0.067 0.000 0.882 105 E CA -0.611 55.837 56.400 0.079 0.000 0.759 105 E CB 2.103 31.868 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 4.315 4.170 0.001 0.000 0.287 106 I C 0.422 176.546 176.117 0.012 0.000 1.048 106 I CA -0.206 61.098 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 6.734 127.158 120.400 0.041 0.000 2.182 107 K HA 0.638 4.958 4.320 0.001 0.000 0.262 107 K C -0.724 175.897 176.600 0.036 0.000 0.957 107 K CA -0.606 55.760 56.287 0.133 0.000 0.842 107 K CB 1.446 34.050 32.500 0.173 0.000 1.099 107 K HN 0.754 nan 8.250 nan 0.000 0.438 108 R N 1.284 121.815 120.500 0.051 0.000 2.870 108 R HA 0.599 4.939 4.340 0.001 0.000 0.262 108 R C -1.390 175.099 176.300 0.314 0.000 1.112 108 R CA -0.907 55.214 56.100 0.036 0.000 0.976 108 R CB 0.295 30.470 30.300 -0.208 0.000 1.261 108 R HN 0.449 nan 8.270 nan 0.000 0.453 109 A N 0.975 123.914 122.820 0.197 0.000 2.440 109 A HA 0.277 4.598 4.320 0.001 0.000 0.251 109 A C -0.667 177.123 177.584 0.343 0.000 1.089 109 A CA -0.236 51.931 52.037 0.218 0.000 0.779 109 A CB -0.286 18.790 19.000 0.127 0.000 1.022 109 A HN 0.624 nan 8.150 nan 0.000 0.492 110 D N 0.322 120.888 120.400 0.276 0.000 2.390 110 D HA 0.463 5.103 4.640 0.001 0.000 0.236 110 D C 0.253 176.714 176.300 0.268 0.000 1.189 110 D CA 1.595 55.760 54.000 0.274 0.000 0.887 110 D CB 0.795 41.665 40.800 0.117 0.000 1.198 110 D HN 0.837 nan 8.370 nan 0.000 0.444 111 A N 0.100 123.113 122.820 0.322 0.000 2.574 111 A HA 0.711 5.031 4.320 0.001 0.000 0.297 111 A C -1.111 176.640 177.584 0.278 0.000 1.062 111 A CA -0.552 51.639 52.037 0.257 0.000 0.686 111 A CB 1.487 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 2.771 125.704 122.820 0.188 0.000 2.303 112 A HA 0.861 5.182 4.320 0.001 0.000 0.317 112 A C -2.146 175.469 177.584 0.053 0.000 1.149 112 A CA -1.690 50.417 52.037 0.117 0.000 0.822 112 A CB -0.073 18.989 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 0.268 63.348 63.100 -0.034 0.000 0.803 113 P CB 0.316 31.827 31.700 -0.315 0.000 0.974 114 T N 0.098 114.693 114.554 0.069 0.000 3.068 114 T HA 0.304 4.654 4.350 0.001 0.000 0.364 114 T C -0.066 174.684 174.700 0.084 0.000 1.161 114 T CA -0.456 61.687 62.100 0.071 0.000 1.155 114 T CB 0.169 69.094 68.868 0.094 0.000 1.060 114 T HN 0.075 nan 8.240 nan 0.000 0.513 115 V N 2.537 122.472 119.914 0.036 0.000 2.775 115 V HA 0.641 4.761 4.120 0.001 0.000 0.299 115 V C 0.390 176.517 176.094 0.055 0.000 1.062 115 V CA -0.410 61.908 62.300 0.030 0.000 1.063 115 V CB 1.351 33.146 31.823 -0.048 0.000 0.994 115 V HN 0.894 nan 8.190 nan 0.000 0.483 116 S N 3.677 119.426 115.700 0.081 0.000 2.626 116 S HA 0.534 5.004 4.470 0.001 0.000 0.275 116 S C -0.760 173.833 174.600 -0.013 0.000 1.175 116 S CA -0.389 57.840 58.200 0.047 0.000 0.982 116 S CB 1.527 64.904 63.200 0.294 0.000 1.093 116 S HN 0.716 nan 8.310 nan 0.000 0.472 117 I N 2.807 123.267 120.570 -0.183 0.000 2.525 117 I HA 0.739 4.909 4.170 0.001 0.000 0.301 117 I C -1.817 174.081 176.117 -0.365 0.000 0.992 117 I CA -0.959 60.298 61.300 -0.072 0.000 1.162 117 I CB 0.850 38.895 38.000 0.075 0.000 1.332 117 I HN 0.560 nan 8.210 nan 0.000 0.458 118 F N 7.221 127.101 119.950 -0.117 0.000 2.539 118 F HA 0.516 5.043 4.527 0.000 0.000 0.318 118 F C -2.303 173.308 175.800 -0.314 0.000 1.135 118 F CA -2.134 55.725 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 0.253 nan 4.420 nan 0.000 0.284 119 P C -2.715 174.417 177.300 -0.281 0.000 1.253 119 P CA -1.740 61.002 63.100 -0.597 0.000 0.800 119 P CB 0.703 31.748 31.700 -1.091 0.000 0.961 120 P HA -0.090 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 0.817 63.739 63.100 -0.295 0.000 0.758 120 P CB 0.012 31.403 31.700 -0.515 0.000 0.773 121 S N 1.450 117.084 115.700 -0.110 0.000 2.580 121 S HA 0.133 4.603 4.470 0.001 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 2.529 118.219 115.700 -0.017 0.000 2.378 122 S HA -0.298 4.173 4.470 0.001 0.000 0.229 122 S C 1.462 176.057 174.600 -0.007 0.000 1.052 122 S CA 1.785 59.985 58.200 0.001 0.000 1.084 122 S CB -1.125 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 4.098 4.350 0.001 0.000 0.204 123 E C 2.307 178.893 176.600 -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 -0.018 0.000 0.764 123 E HN 0.733 nan 8.360 nan 0.000 0.457 124 Q N 0.228 120.004 119.800 -0.039 0.000 2.173 124 Q HA -0.241 4.100 4.340 0.001 0.000 0.208 124 Q C 2.097 178.071 176.000 -0.044 0.000 0.989 124 Q CA 1.476 57.248 55.803 -0.052 0.000 0.872 124 Q CB -0.180 28.508 28.738 -0.083 0.000 0.909 124 Q HN 0.329 nan 8.270 nan 0.000 0.420 125 L N 0.146 121.349 121.223 -0.033 0.000 2.093 125 L HA -0.130 4.211 4.340 0.001 0.000 0.208 125 L C 2.650 179.525 176.870 0.008 0.000 1.085 125 L CA 1.545 56.382 54.840 -0.006 0.000 0.755 125 L CB -0.812 41.261 42.059 0.024 0.000 0.904 125 L HN 0.369 nan 8.230 nan 0.000 0.435 126 T N -3.431 111.125 114.554 0.005 0.000 3.139 126 T HA -0.091 4.260 4.350 0.001 0.000 0.267 126 T C 1.381 176.083 174.700 0.003 0.000 1.164 126 T CA 1.090 63.194 62.100 0.007 0.000 1.075 126 T CB -0.342 68.528 68.868 0.004 0.000 0.904 126 T HN 0.430 nan 8.240 nan 0.000 0.540 127 S N -1.144 114.554 115.700 -0.003 0.000 2.701 127 S HA 0.559 5.029 4.470 0.001 0.000 0.242 127 S C 1.610 176.208 174.600 -0.004 0.000 1.025 127 S CA 0.045 58.242 58.200 -0.005 0.000 1.016 127 S CB 0.053 63.245 63.200 -0.013 0.000 0.977 127 S HN 1.116 nan 8.310 nan 0.000 0.546 128 G N 0.449 109.251 108.800 0.003 0.000 2.159 128 G HA2 -0.100 3.860 3.960 0.001 0.000 0.256 128 G HA3 -0.100 3.860 3.960 0.001 0.000 0.256 128 G C 0.381 175.280 174.900 -0.003 0.000 0.977 128 G CA -0.209 44.896 45.100 0.009 0.000 0.652 128 G HN 1.124 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 4.787 3.960 0.001 0.000 0.319 129 G HA3 0.826 4.787 3.960 0.001 0.000 0.319 129 G C -0.194 174.653 174.900 -0.089 0.000 1.158 129 G CA -0.009 45.061 45.100 -0.050 0.000 0.899 129 G HN 1.678 nan 8.290 nan 0.000 0.502 130 A N 0.764 123.501 122.820 -0.138 0.000 2.599 130 A HA 0.671 4.992 4.320 0.001 0.000 0.281 130 A C -0.384 177.009 177.584 -0.319 0.000 1.137 130 A CA -0.433 51.440 52.037 -0.274 0.000 0.767 130 A CB 1.040 19.880 19.000 -0.267 0.000 1.266 130 A HN 0.684 nan 8.150 nan 0.000 0.420 131 S N 0.896 116.406 115.700 -0.317 0.000 2.519 131 S HA 0.613 5.083 4.470 0.001 0.000 0.309 131 S C -0.369 174.052 174.600 -0.299 0.000 1.100 131 S CA -0.479 57.549 58.200 -0.287 0.000 1.059 131 S CB 1.584 64.667 63.200 -0.195 0.000 1.008 131 S HN 0.660 nan 8.310 nan 0.000 0.478 132 V N 4.359 124.080 119.914 -0.322 0.000 2.384 132 V HA 0.579 4.700 4.120 0.001 0.000 0.287 132 V C 0.225 176.270 176.094 -0.083 0.000 1.020 132 V CA -0.706 61.486 62.300 -0.181 0.000 0.850 132 V CB 1.186 32.913 31.823 -0.160 0.000 0.987 132 V HN 0.728 nan 8.190 nan 0.000 0.436 133 V N 2.140 122.083 119.914 0.049 0.000 3.096 133 V HA 0.885 5.005 4.120 0.001 0.000 0.319 133 V C -0.425 175.755 176.094 0.143 0.000 1.103 133 V CA -0.733 61.588 62.300 0.034 0.000 1.016 133 V CB 1.836 33.514 31.823 -0.242 0.000 1.090 133 V HN 1.009 nan 8.190 nan 0.000 0.449 134 C N 3.191 122.487 119.300 -0.006 0.000 2.871 134 C HA 0.751 5.212 4.460 0.001 0.000 0.378 134 C C -1.456 173.472 174.990 -0.104 0.000 1.052 134 C CA -0.499 58.475 59.018 -0.073 0.000 1.250 134 C CB 0.438 28.135 27.740 -0.072 0.000 1.689 134 C HN 0.789 nan 8.230 nan 0.000 0.506 135 F N 5.949 125.989 119.950 0.150 0.000 2.427 135 F HA 0.705 5.232 4.527 0.000 0.000 0.346 135 F C -0.127 175.704 175.800 0.052 0.000 1.120 135 F CA -1.159 56.895 58.000 0.090 0.000 1.033 135 F CB 1.256 40.322 39.000 0.110 0.000 1.126 135 F HN 0.251 nan 8.300 nan 0.000 0.462 136 L N 4.768 126.123 121.223 0.220 0.000 2.337 136 L HA 0.437 4.777 4.340 0.001 0.000 0.269 136 L C -0.626 176.413 176.870 0.282 0.000 1.018 136 L CA -0.450 54.442 54.840 0.086 0.000 0.876 136 L CB 0.262 42.222 42.059 -0.164 0.000 1.236 136 L HN 0.400 nan 8.230 nan 0.000 0.436 137 N N 3.140 121.999 118.700 0.266 0.000 2.405 137 N HA 0.418 5.159 4.740 0.001 0.000 0.299 137 N C -0.305 175.381 175.510 0.293 0.000 1.075 137 N CA -0.638 52.579 53.050 0.279 0.000 0.884 137 N CB 1.392 39.967 38.487 0.145 0.000 1.194 137 N HN 0.410 nan 8.380 nan 0.000 0.491 138 N N 0.621 119.460 118.700 0.232 0.000 2.726 138 N HA -0.173 4.567 4.740 0.001 0.000 0.253 138 N C -0.768 174.900 175.510 0.263 0.000 1.059 138 N CA 0.573 53.717 53.050 0.156 0.000 0.701 138 N CB -1.388 37.164 38.487 0.109 0.000 0.899 138 N HN 0.428 nan 8.380 nan 0.000 0.548 139 F N -0.901 119.118 119.950 0.116 0.000 2.635 139 F HA 0.856 5.384 4.527 0.001 0.000 0.362 139 F C -0.008 175.973 175.800 0.301 0.000 1.182 139 F CA -1.286 56.759 58.000 0.076 0.000 1.119 139 F CB 0.473 39.334 39.000 -0.231 0.000 1.713 139 F HN 0.064 nan 8.300 nan 0.000 0.512 140 Y N -0.406 120.138 120.300 0.406 0.000 2.258 140 Y HA 0.277 4.827 4.550 0.001 0.000 0.325 140 Y C -3.222 172.918 175.900 0.401 0.000 1.416 140 Y CA -2.490 55.775 58.100 0.275 0.000 1.474 140 Y CB 0.147 38.719 38.460 0.185 0.000 1.265 140 Y HN 0.337 nan 8.280 nan 0.000 0.441 141 P HA 0.052 nan 4.420 nan 0.000 0.272 141 P C 0.575 177.904 177.300 0.048 0.000 1.248 141 P CA -0.059 62.835 63.100 -0.343 0.000 0.799 141 P CB 0.763 32.264 31.700 -0.332 0.000 0.997 142 K N 0.627 120.843 120.400 -0.307 0.000 2.211 142 K HA -0.099 4.222 4.320 0.001 0.000 0.203 142 K C -0.383 176.341 176.600 0.207 0.000 1.050 142 K CA 1.253 57.281 56.287 -0.433 0.000 0.945 142 K CB -0.752 31.304 32.500 -0.741 0.000 0.732 142 K HN 0.410 nan 8.250 nan 0.000 0.451 143 D N 0.822 121.307 120.400 0.142 0.000 2.401 143 D HA 0.191 4.832 4.640 0.001 0.000 0.254 143 D C -0.471 176.041 176.300 0.354 0.000 1.192 143 D CA 0.447 54.570 54.000 0.205 0.000 0.885 143 D CB 0.577 41.406 40.800 0.048 0.000 1.147 143 D HN 0.183 nan 8.370 nan 0.000 0.478 144 I N 2.143 122.938 120.570 0.376 0.000 2.908 144 I HA 0.303 4.473 4.170 0.001 0.000 0.300 144 I C -1.679 174.544 176.117 0.177 0.000 1.385 144 I CA -0.776 60.668 61.300 0.239 0.000 1.004 144 I CB 1.756 39.702 38.000 -0.091 0.000 1.309 144 I HN 0.189 nan 8.210 nan 0.000 0.449 145 N N 4.352 123.093 118.700 0.068 0.000 2.272 145 N HA 0.621 5.362 4.740 0.001 0.000 0.305 145 N C -1.546 173.946 175.510 -0.030 0.000 1.103 145 N CA -0.393 52.688 53.050 0.051 0.000 0.791 145 N CB 2.883 41.402 38.487 0.053 0.000 1.356 145 N HN 0.210 nan 8.380 nan 0.000 0.486 146 V N 1.260 121.159 119.914 -0.024 0.000 2.588 146 V HA 0.435 4.556 4.120 0.001 0.000 0.304 146 V C -0.188 175.881 176.094 -0.040 0.000 1.042 146 V CA -0.698 61.548 62.300 -0.090 0.000 0.877 146 V CB 2.226 33.988 31.823 -0.101 0.000 0.996 146 V HN 0.574 nan 8.190 nan 0.000 0.425 147 K N 3.391 123.719 120.400 -0.120 0.000 2.371 147 K HA 0.556 4.877 4.320 0.001 0.000 0.251 147 K C -2.036 174.497 176.600 -0.111 0.000 0.934 147 K CA -0.596 55.674 56.287 -0.028 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 2.497 123.800 121.300 0.004 0.000 2.666 148 W HA 0.453 5.113 4.660 0.001 0.000 0.334 148 W C -0.708 175.815 176.519 0.006 0.000 1.051 148 W CA -0.553 56.801 57.345 0.014 0.000 1.224 148 W CB 1.914 31.390 29.460 0.027 0.000 1.405 148 W HN 0.368 nan 8.180 nan 0.000 0.513 149 K N 3.908 124.451 120.400 0.237 0.000 2.579 149 K HA 0.374 4.695 4.320 0.001 0.000 0.250 149 K C -0.694 175.950 176.600 0.074 0.000 0.952 149 K CA -0.591 55.763 56.287 0.111 0.000 0.857 149 K CB 1.227 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 0.125 120.708 120.570 0.022 0.000 2.269 150 I HA 0.310 4.480 4.170 0.001 0.000 0.293 150 I C -0.797 175.243 176.117 -0.129 0.000 1.106 150 I CA -0.374 60.841 61.300 -0.142 0.000 1.248 150 I CB 0.246 38.130 38.000 -0.193 0.000 1.444 150 I HN 0.583 nan 8.210 nan 0.000 0.497 151 D N 5.240 125.538 120.400 -0.170 0.000 2.778 151 D HA -0.151 4.490 4.640 0.001 0.000 0.246 151 D C 1.253 177.521 176.300 -0.053 0.000 1.107 151 D CA 1.371 55.308 54.000 -0.104 0.000 0.732 151 D CB -1.032 39.743 40.800 -0.041 0.000 1.055 151 D HN 1.195 nan 8.370 nan 0.000 0.429 152 G N -0.318 108.451 108.800 -0.052 0.000 2.238 152 G HA2 -0.354 3.607 3.960 0.001 0.000 0.270 152 G HA3 -0.354 3.607 3.960 0.001 0.000 0.270 152 G C 0.428 175.322 174.900 -0.010 0.000 0.977 152 G CA 1.369 46.452 45.100 -0.029 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 -0.003 0.000 2.565 153 S HA 0.712 5.182 4.470 0.001 0.000 0.290 153 S C -0.099 174.515 174.600 0.024 0.000 1.150 153 S CA -0.475 57.730 58.200 0.010 0.000 1.058 153 S CB 2.638 65.846 63.200 0.014 0.000 1.032 153 S HN 0.269 nan 8.310 nan 0.000 0.510 154 E N 0.602 120.820 120.200 0.031 0.000 2.442 154 E HA 0.427 4.778 4.350 0.001 0.000 0.260 154 E C -0.140 176.494 176.600 0.057 0.000 1.148 154 E CA 0.368 56.799 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 1.010 121.564 120.500 0.090 0.000 2.518 155 R HA 0.211 4.552 4.340 0.001 0.000 0.287 155 R C -0.797 175.551 176.300 0.081 0.000 1.135 155 R CA -0.102 56.039 56.100 0.070 0.000 0.967 155 R CB 0.622 30.967 30.300 0.075 0.000 1.212 155 R HN 0.375 nan 8.270 nan 0.000 0.422 156 Q N 1.009 120.835 119.800 0.044 0.000 2.353 156 Q HA 0.379 4.720 4.340 0.001 0.000 0.240 156 Q C -0.349 175.658 176.000 0.011 0.000 0.868 156 Q CA 0.301 56.130 55.803 0.045 0.000 0.944 156 Q CB 0.633 29.397 28.738 0.043 0.000 1.104 156 Q HN 0.568 nan 8.270 nan 0.000 0.531 157 N N -0.039 118.654 118.700 -0.012 0.000 2.530 157 N HA 0.260 5.000 4.740 0.001 0.000 0.277 157 N C 0.698 176.164 175.510 -0.074 0.000 1.168 157 N CA 0.892 53.924 53.050 -0.031 0.000 0.979 157 N CB 0.948 39.420 38.487 -0.025 0.000 1.141 157 N HN 0.302 nan 8.380 nan 0.000 0.459 158 G N -0.450 108.307 108.800 -0.071 0.000 2.180 158 G HA2 -0.271 3.690 3.960 0.001 0.000 0.263 158 G HA3 -0.271 3.690 3.960 0.001 0.000 0.263 158 G C 0.002 174.805 174.900 -0.162 0.000 0.989 158 G CA 0.693 45.729 45.100 -0.107 0.000 0.692 158 G HN 0.576 nan 8.290 nan 0.000 0.526 159 V N 0.683 120.509 119.914 -0.146 0.000 2.472 159 V HA 0.813 4.934 4.120 0.001 0.000 0.290 159 V C 0.090 176.151 176.094 -0.054 0.000 1.037 159 V CA -0.848 61.348 62.300 -0.174 0.000 0.908 159 V CB 1.410 33.144 31.823 -0.149 0.000 0.985 159 V HN 0.316 nan 8.190 nan 0.000 0.454 160 L N 5.977 127.177 121.223 -0.038 0.000 2.431 160 L HA 0.650 4.990 4.340 0.001 0.000 0.266 160 L C -0.846 176.041 176.870 0.027 0.000 0.978 160 L CA -0.670 54.177 54.840 0.011 0.000 0.822 160 L CB 2.433 44.493 42.059 0.001 0.000 1.310 160 L HN 0.623 nan 8.230 nan 0.000 0.409 161 N N 0.698 119.416 118.700 0.031 0.000 2.545 161 N HA 0.814 5.555 4.740 0.001 0.000 0.289 161 N C -1.210 174.295 175.510 -0.007 0.000 1.279 161 N CA -0.741 52.273 53.050 -0.060 0.000 0.824 161 N CB 2.167 40.528 38.487 -0.210 0.000 1.395 161 N HN 0.598 nan 8.380 nan 0.000 0.526 162 S N -1.069 114.546 115.700 -0.141 0.000 2.669 162 S HA 0.340 4.811 4.470 0.001 0.000 0.304 162 S C -2.048 172.634 174.600 0.137 0.000 1.021 162 S CA -1.056 57.248 58.200 0.175 0.000 0.854 162 S CB 0.025 63.328 63.200 0.172 0.000 1.048 162 S HN 0.505 nan 8.310 nan 0.000 0.452 163 W N 2.103 123.493 121.300 0.150 0.000 2.576 163 W HA 0.543 5.204 4.660 0.001 0.000 0.360 163 W C 1.131 177.710 176.519 0.100 0.000 1.109 163 W CA -0.466 56.980 57.345 0.169 0.000 1.237 163 W CB 2.027 31.620 29.460 0.222 0.000 1.369 163 W HN 0.961 nan 8.180 nan 0.000 0.609 164 T N -1.229 113.512 114.554 0.313 0.000 2.973 164 T HA 0.352 4.702 4.350 0.001 0.000 0.308 164 T C -0.735 174.001 174.700 0.060 0.000 1.177 164 T CA -0.343 61.830 62.100 0.121 0.000 0.938 164 T CB 0.640 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 -0.106 120.240 120.400 -0.091 0.000 2.481 165 D HA 0.352 4.992 4.640 0.001 0.000 0.244 165 D C -0.824 175.210 176.300 -0.443 0.000 1.057 165 D CA -0.667 53.204 54.000 -0.214 0.000 0.848 165 D CB 1.112 41.837 40.800 -0.124 0.000 1.388 165 D HN 0.692 nan 8.370 nan 0.000 0.475 166 Q N 2.066 121.358 119.800 -0.848 0.000 2.955 166 Q HA -0.096 4.245 4.340 0.001 0.000 0.361 166 Q C -0.131 175.626 176.000 -0.406 0.000 1.060 166 Q CA 0.253 55.518 55.803 -0.896 0.000 1.177 166 Q CB 0.351 28.695 28.738 -0.658 0.000 0.991 166 Q HN 0.536 nan 8.270 nan 0.000 0.414 167 D N 1.457 121.672 120.400 -0.308 0.000 2.398 167 D HA -0.013 4.627 4.640 0.001 0.000 0.247 167 D C 0.522 176.742 176.300 -0.134 0.000 1.227 167 D CA 0.239 54.132 54.000 -0.179 0.000 0.980 167 D CB 0.814 41.533 40.800 -0.134 0.000 1.106 167 D HN 0.476 nan 8.370 nan 0.000 0.493 168 S N -0.737 114.909 115.700 -0.089 0.000 2.558 168 S HA 0.017 4.487 4.470 0.001 0.000 0.217 168 S C 1.225 175.796 174.600 -0.049 0.000 0.975 168 S CA 0.001 58.165 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 1.520 121.887 120.400 -0.054 0.000 2.276 169 K HA 0.107 4.428 4.320 0.001 0.000 0.198 169 K C 0.524 177.098 176.600 -0.045 0.000 1.052 169 K CA 1.355 57.617 56.287 -0.041 0.000 0.984 169 K CB 0.104 32.584 32.500 -0.033 0.000 0.836 169 K HN 0.704 nan 8.250 nan 0.000 0.490 170 D N -2.213 118.150 120.400 -0.063 0.000 2.530 170 D HA 0.058 4.699 4.640 0.001 0.000 0.253 170 D C -0.251 175.984 176.300 -0.108 0.000 1.338 170 D CA -0.027 53.934 54.000 -0.065 0.000 0.806 170 D CB 0.249 41.025 40.800 -0.039 0.000 1.160 170 D HN -0.161 nan 8.370 nan 0.000 0.514 171 S N -0.517 115.102 115.700 -0.136 0.000 3.445 171 S HA -0.207 4.264 4.470 0.001 0.000 0.319 171 S C 0.743 175.207 174.600 -0.226 0.000 1.209 171 S CA 1.275 59.355 58.200 -0.200 0.000 0.934 171 S CB -2.635 60.436 63.200 -0.215 0.000 0.999 171 S HN 0.885 nan 8.310 nan 0.000 0.582 172 T N -1.523 112.943 114.554 -0.147 0.000 2.849 172 T HA 0.725 5.075 4.350 0.001 0.000 0.276 172 T C 0.074 174.724 174.700 -0.083 0.000 0.971 172 T CA -0.576 61.511 62.100 -0.021 0.000 0.949 172 T CB 0.910 69.782 68.868 0.007 0.000 1.093 172 T HN 0.268 nan 8.240 nan 0.000 0.545 173 Y N -1.183 118.900 120.300 -0.361 0.000 2.753 173 Y HA 0.665 5.216 4.550 0.001 0.000 0.324 173 Y C 0.374 175.945 175.900 -0.548 0.000 1.147 173 Y CA -1.154 56.666 58.100 -0.467 0.000 1.173 173 Y CB 2.450 40.544 38.460 -0.610 0.000 1.361 173 Y HN 0.763 nan 8.280 nan 0.000 0.545 174 S N 1.348 116.986 115.700 -0.103 0.000 2.543 174 S HA 0.520 4.990 4.470 0.001 0.000 0.274 174 S C -1.469 173.306 174.600 0.292 0.000 1.149 174 S CA -0.860 57.444 58.200 0.175 0.000 0.866 174 S CB 2.052 65.303 63.200 0.086 0.000 1.111 174 S HN 0.573 nan 8.310 nan 0.000 0.457 175 M N 2.325 122.124 119.600 0.332 0.000 2.575 175 M HA 0.682 5.163 4.480 0.001 0.000 0.284 175 M C -1.732 174.596 176.300 0.047 0.000 1.253 175 M CA -0.427 54.867 55.300 -0.009 0.000 0.861 175 M CB 2.219 34.589 32.600 -0.383 0.000 1.733 175 M HN 0.781 nan 8.290 nan 0.000 0.462 176 S N 2.158 117.846 115.700 -0.019 0.000 2.736 176 S HA 0.624 5.095 4.470 0.001 0.000 0.285 176 S C -1.089 173.540 174.600 0.048 0.000 1.163 176 S CA -0.410 57.877 58.200 0.145 0.000 1.025 176 S CB 1.255 64.656 63.200 0.335 0.000 1.030 176 S HN 0.770 nan 8.310 nan 0.000 0.486 177 S N 2.296 118.052 115.700 0.094 0.000 2.509 177 S HA 0.820 5.291 4.470 0.001 0.000 0.297 177 S C -0.227 174.535 174.600 0.270 0.000 1.118 177 S CA -0.537 57.768 58.200 0.174 0.000 1.074 177 S CB 1.467 64.853 63.200 0.310 0.000 1.038 177 S HN 1.296 nan 8.310 nan 0.000 0.498 178 T N 2.721 117.339 114.554 0.107 0.000 2.991 178 T HA 0.417 4.768 4.350 0.001 0.000 0.303 178 T C -1.041 173.467 174.700 -0.319 0.000 1.015 178 T CA -0.833 61.239 62.100 -0.046 0.000 1.007 178 T CB 1.047 69.885 68.868 -0.050 0.000 1.034 178 T HN 0.644 nan 8.240 nan 0.000 0.446 179 L N 4.897 125.694 121.223 -0.711 0.000 2.265 179 L HA 0.587 4.927 4.340 0.001 0.000 0.288 179 L C -0.258 176.325 176.870 -0.479 0.000 1.058 179 L CA 0.335 54.679 54.840 -0.826 0.000 0.809 179 L CB 0.738 41.961 42.059 -1.394 0.000 1.179 179 L HN 0.938 nan 8.230 nan 0.000 0.429 180 T N 6.465 120.822 114.554 -0.329 0.000 2.861 180 T HA 0.790 5.141 4.350 0.001 0.000 0.287 180 T C -0.478 174.117 174.700 -0.175 0.000 1.003 180 T CA -0.388 61.574 62.100 -0.231 0.000 0.977 180 T CB 1.890 70.659 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 -0.144 0.000 2.963 181 L HA 0.759 5.100 4.340 0.001 0.000 0.273 181 L C -0.013 176.837 176.870 -0.034 0.000 1.078 181 L CA -1.345 53.451 54.840 -0.073 0.000 0.970 181 L CB 0.017 42.049 42.059 -0.045 0.000 1.564 181 L HN 0.569 nan 8.230 nan 0.000 0.381 182 T N -2.533 112.029 114.554 0.013 0.000 2.901 182 T HA 0.220 4.571 4.350 0.001 0.000 0.301 182 T C 0.871 175.626 174.700 0.092 0.000 1.012 182 T CA 0.036 62.158 62.100 0.037 0.000 1.135 182 T CB 1.003 69.897 68.868 0.043 0.000 0.936 182 T HN 0.896 nan 8.240 nan 0.000 0.539 183 K N 1.964 122.414 120.400 0.083 0.000 2.052 183 K HA -0.273 4.048 4.320 0.001 0.000 0.215 183 K C 1.434 178.146 176.600 0.187 0.000 1.053 183 K CA 2.342 58.717 56.287 0.148 0.000 0.934 183 K CB -0.267 32.291 32.500 0.097 0.000 0.717 183 K HN 0.706 nan 8.250 nan 0.000 0.450 184 D N 0.569 121.040 120.400 0.119 0.000 2.103 184 D HA -0.196 4.444 4.640 0.001 0.000 0.190 184 D C 1.951 178.330 176.300 0.132 0.000 0.997 184 D CA 1.055 55.116 54.000 0.101 0.000 0.833 184 D CB -0.378 40.463 40.800 0.068 0.000 0.961 184 D HN 0.300 nan 8.370 nan 0.000 0.447 185 E N 0.085 120.372 120.200 0.145 0.000 2.160 185 E HA -0.184 4.167 4.350 0.001 0.000 0.195 185 E C 2.022 178.793 176.600 0.286 0.000 0.991 185 E CA 0.466 56.977 56.400 0.186 0.000 0.810 185 E CB -0.306 29.471 29.700 0.127 0.000 0.742 185 E HN 0.404 nan 8.360 nan 0.000 0.466 186 Y N 1.703 122.088 120.300 0.141 0.000 2.145 186 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 186 Y C 1.773 177.851 175.900 0.297 0.000 1.145 186 Y CA 1.990 60.205 58.100 0.191 0.000 1.148 186 Y CB -0.194 38.306 38.460 0.068 0.000 0.981 186 Y HN 0.020 nan 8.280 nan 0.000 0.507 187 E N -0.327 119.858 120.200 -0.024 0.000 2.358 187 E HA -0.061 4.290 4.350 0.001 0.000 0.195 187 E C 1.842 178.410 176.600 -0.054 0.000 1.010 187 E CA 0.290 56.610 56.400 -0.133 0.000 0.856 187 E CB -0.076 29.596 29.700 -0.046 0.000 0.795 187 E HN 0.411 nan 8.360 nan 0.000 0.504 188 R N 0.311 120.837 120.500 0.044 0.000 2.369 188 R HA 0.012 4.353 4.340 0.001 0.000 0.200 188 R C -0.205 175.849 176.300 -0.411 0.000 1.046 188 R CA 0.514 56.561 56.100 -0.089 0.000 1.057 188 R CB -0.116 30.186 30.300 0.003 0.000 0.888 188 R HN 0.214 nan 8.270 nan 0.000 0.474 189 H N -2.170 116.836 119.070 -0.106 0.000 2.928 189 H HA 0.303 4.860 4.556 0.001 0.000 0.371 189 H C 0.189 175.341 175.328 -0.293 0.000 1.186 189 H CA -0.890 55.038 56.048 -0.200 0.000 1.134 189 H CB 1.257 30.878 29.762 -0.236 0.000 1.824 189 H HN -0.172 nan 8.280 nan 0.000 0.554 190 N N 0.081 118.636 118.700 -0.243 0.000 2.433 190 N HA -0.008 4.732 4.740 0.001 0.000 0.213 190 N C 0.033 175.319 175.510 -0.374 0.000 1.032 190 N CA 0.496 53.398 53.050 -0.248 0.000 1.047 190 N CB -0.238 38.145 38.487 -0.174 0.000 1.293 190 N HN 0.510 nan 8.380 nan 0.000 0.524 191 S N 0.551 116.012 115.700 -0.400 0.000 2.475 191 S HA 0.405 4.876 4.470 0.001 0.000 0.281 191 S C -1.036 173.181 174.600 -0.638 0.000 1.198 191 S CA -0.634 57.311 58.200 -0.425 0.000 1.063 191 S CB 0.251 63.309 63.200 -0.237 0.000 0.972 191 S HN 0.155 nan 8.310 nan 0.000 0.486 192 Y N 1.594 121.594 120.300 -0.501 0.000 2.335 192 Y HA 0.607 5.157 4.550 0.001 0.000 0.338 192 Y C 0.798 176.556 175.900 -0.236 0.000 0.977 192 Y CA -0.446 57.439 58.100 -0.357 0.000 1.114 192 Y CB 2.144 40.269 38.460 -0.559 0.000 1.182 192 Y HN 0.851 nan 8.280 nan 0.000 0.463 193 T N 2.435 117.042 114.554 0.089 0.000 2.907 193 T HA 0.514 4.864 4.350 0.001 0.000 0.292 193 T C -1.441 173.175 174.700 -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 69.760 68.868 -0.054 0.000 1.084 193 T HN 0.754 nan 8.240 nan 0.000 0.483 194 C N 3.814 122.928 119.300 -0.310 0.000 2.301 194 C HA 0.697 5.158 4.460 0.001 0.000 0.323 194 C C -0.366 174.384 174.990 -0.401 0.000 1.265 194 C CA -0.511 58.122 59.018 -0.642 0.000 1.503 194 C CB 0.107 27.424 27.740 -0.705 0.000 2.195 194 C HN 1.001 nan 8.230 nan 0.000 0.477 195 E N 3.026 122.989 120.200 -0.395 0.000 2.115 195 E HA 0.604 4.955 4.350 0.001 0.000 0.282 195 E C -0.427 176.046 176.600 -0.212 0.000 0.987 195 E CA 0.081 56.343 56.400 -0.231 0.000 0.797 195 E CB 1.188 30.795 29.700 -0.155 0.000 1.086 195 E HN 0.768 nan 8.360 nan 0.000 0.397 196 A N 4.047 126.766 122.820 -0.168 0.000 2.394 196 A HA 0.374 4.694 4.320 0.001 0.000 0.333 196 A C -0.460 177.068 177.584 -0.093 0.000 1.397 196 A CA -0.698 51.246 52.037 -0.155 0.000 0.884 196 A CB 0.381 19.271 19.000 -0.182 0.000 1.147 196 A HN 0.500 nan 8.150 nan 0.000 0.505 197 T N 2.675 117.191 114.554 -0.062 0.000 2.891 197 T HA 0.269 4.620 4.350 0.001 0.000 0.315 197 T C 0.457 175.176 174.700 0.032 0.000 1.054 197 T CA 0.145 62.235 62.100 -0.017 0.000 0.958 197 T CB -0.062 68.797 68.868 -0.015 0.000 1.008 197 T HN 0.761 nan 8.240 nan 0.000 0.521 198 H N 3.318 122.335 119.070 -0.089 0.000 3.354 198 H HA 0.447 5.004 4.556 0.001 0.000 0.115 198 H C 0.878 176.181 175.328 -0.041 0.000 1.539 198 H CA 0.227 56.225 56.048 -0.083 0.000 1.601 198 H CB 0.537 30.240 29.762 -0.099 0.000 0.985 198 H HN 0.417 nan 8.280 nan 0.000 0.742 199 K N -1.386 118.747 120.400 -0.445 0.000 2.614 199 K HA 0.106 4.427 4.320 0.001 0.000 0.198 199 K C 0.215 176.683 176.600 -0.221 0.000 1.338 199 K CA 0.699 56.768 56.287 -0.363 0.000 1.066 199 K CB 1.034 33.239 32.500 -0.493 0.000 1.119 199 K HN 0.493 nan 8.250 nan 0.000 0.609 200 T N -1.290 113.215 114.554 -0.082 0.000 3.069 200 T HA 0.113 4.463 4.350 0.001 0.000 0.252 200 T C 0.384 175.103 174.700 0.030 0.000 1.053 200 T CA -0.109 62.009 62.100 0.029 0.000 0.964 200 T CB 0.116 69.081 68.868 0.162 0.000 1.005 200 T HN 0.053 nan 8.240 nan 0.000 0.532 201 S N -0.537 115.171 115.700 0.013 0.000 2.570 201 S HA 0.305 4.775 4.470 0.001 0.000 0.286 201 S C 0.273 174.871 174.600 -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 0.019 0.000 1.108 201 S HN 0.025 nan 8.310 nan 0.000 0.456 202 T N 1.489 116.037 114.554 -0.009 0.000 3.072 202 T HA 0.073 4.424 4.350 0.001 0.000 0.266 202 T C 0.933 175.627 174.700 -0.011 0.000 1.127 202 T CA 1.002 63.094 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 0.389 4.860 4.470 0.001 0.000 0.313 203 S C -2.613 171.980 174.600 -0.010 0.000 1.078 203 S CA -1.699 56.496 58.200 -0.009 0.000 1.115 203 S CB 0.526 63.722 63.200 -0.007 0.000 1.006 203 S HN 0.124 nan 8.310 nan 0.000 0.487 204 P HA 0.096 nan 4.420 nan 0.000 0.266 204 P C -0.593 176.686 177.300 -0.035 0.000 1.193 204 P CA -0.299 62.785 63.100 -0.027 0.000 0.770 204 P CB 0.352 32.030 31.700 -0.038 0.000 0.836 205 I N 2.604 123.147 120.570 -0.045 0.000 2.441 205 I HA 0.125 4.295 4.170 0.001 0.000 0.287 205 I C 0.508 176.579 176.117 -0.077 0.000 1.049 205 I CA -0.057 61.212 61.300 -0.052 0.000 1.381 205 I CB 0.761 38.727 38.000 -0.056 0.000 1.409 205 I HN 0.086 nan 8.210 nan 0.000 0.523 206 V N 6.116 125.989 119.914 -0.069 0.000 2.823 206 V HA 0.698 4.819 4.120 0.001 0.000 0.312 206 V C -0.186 175.863 176.094 -0.075 0.000 1.072 206 V CA -0.897 61.351 62.300 -0.086 0.000 0.937 206 V CB 2.134 33.915 31.823 -0.071 0.000 1.013 206 V HN 0.509 nan 8.190 nan 0.000 0.430 207 K N 2.285 122.629 120.400 -0.093 0.000 2.525 207 K HA 0.813 5.134 4.320 0.001 0.000 0.254 207 K C -0.863 175.713 176.600 -0.039 0.000 0.934 207 K CA -0.386 55.864 56.287 -0.061 0.000 0.802 207 K CB 2.242 34.700 32.500 -0.069 0.000 1.295 207 K HN 1.064 nan 8.250 nan 0.000 0.433 208 S N 0.782 116.496 115.700 0.023 0.000 2.611 208 S HA 0.812 5.283 4.470 0.001 0.000 0.268 208 S C -1.144 173.562 174.600 0.176 0.000 1.156 208 S CA -0.971 57.276 58.200 0.079 0.000 0.817 208 S CB 1.151 64.337 63.200 -0.023 0.000 1.122 208 S HN 0.444 nan 8.310 nan 0.000 0.466 209 F N -0.348 119.649 119.950 0.078 0.000 2.650 209 F HA 0.734 5.262 4.527 0.001 0.000 0.320 209 F C -0.772 175.095 175.800 0.111 0.000 1.091 209 F CA -1.043 57.004 58.000 0.077 0.000 0.962 209 F CB 1.317 40.367 39.000 0.083 0.000 1.363 209 F HN 0.656 nan 8.300 nan 0.000 0.482 210 N N 1.853 120.648 118.700 0.158 0.000 2.518 210 N HA 0.216 4.957 4.740 0.001 0.000 0.254 210 N C 0.710 176.339 175.510 0.198 0.000 0.979 210 N CA -0.333 52.737 53.050 0.032 0.000 0.930 210 N CB 1.580 40.080 38.487 0.021 0.000 1.152 210 N HN 0.920 nan 8.380 nan 0.000 0.505 211 R N 2.912 123.525 120.500 0.188 0.000 2.174 211 R HA -0.165 4.175 4.340 0.001 0.000 0.253 211 R C 0.874 177.265 176.300 0.152 0.000 1.165 211 R CA 1.716 57.992 56.100 0.293 0.000 0.984 211 R CB 0.176 30.559 30.300 0.138 0.000 0.873 211 R HN 0.601 nan 8.270 nan 0.000 0.456 212 N N 0.126 118.867 118.700 0.067 0.000 2.207 212 N HA -0.167 4.574 4.740 0.001 0.000 0.182 212 N C 1.338 176.879 175.510 0.052 0.000 1.020 212 N CA 0.823 53.895 53.050 0.036 0.000 0.858 212 N CB -0.192 38.292 38.487 -0.005 0.000 0.991 212 N HN 0.395 nan 8.380 nan 0.000 0.427 213 E N 0.985 121.224 120.200 0.065 0.000 2.515 213 E HA -0.028 4.322 4.350 0.001 0.000 0.201 213 E C 0.275 176.921 176.600 0.077 0.000 1.071 213 E CA -0.250 56.188 56.400 0.062 0.000 0.880 213 E CB 0.082 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 4.461 4.460 0.001 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