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 2azt_1_A DATA FIRST_RESID 5 DATA SEQUENCE YRTRSLGVAA EGLPDQYADG EAARVWQLYI GDTRSRTAEY KAWLLGLLRQ DATA SEQUENCE HGCQRVLDVA CGTGVDSIML VEEGFSVTSV DASDKMLKYA LKERWNRRHE DATA SEQUENCE PAFDKWVIEE ANWMTLDKDV PQXXEGGFDA VICLGNSFAH LPDCKGDQSE DATA SEQUENCE HRLALKNIAS MVRAGGLLVI DNRNYDHILS TGCAPPGKNI YYKSDLTKDV DATA SEQUENCE TTSVLIVNNK AHMVTLDYTV XXXXXXXXXX XGLSKFRLSY YPHCLASFTE DATA SEQUENCE LLQAAFGGKC QHSVLGDFKP YKPGQTYIPC YFIHVLKRT 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.897 175.900 -0.005 0.000 1.272 5 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 5 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 6 R N 1.036 121.674 120.500 0.231 0.000 2.640 6 R HA -0.000 4.340 4.340 -0.000 0.000 0.270 6 R C 1.400 177.850 176.300 0.251 0.000 1.024 6 R CA 1.276 57.472 56.100 0.161 0.000 1.085 6 R CB 0.985 31.335 30.300 0.082 0.000 0.963 6 R HN 0.633 nan 8.270 nan 0.000 0.426 7 T N 0.239 114.900 114.554 0.178 0.000 3.043 7 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 7 T C 0.545 175.293 174.700 0.080 0.000 1.094 7 T CA 0.222 62.434 62.100 0.187 0.000 1.127 7 T CB 0.075 69.018 68.868 0.125 0.000 0.905 7 T HN 0.690 nan 8.240 nan 0.000 0.490 8 R N 0.286 120.809 120.500 0.037 0.000 2.651 8 R HA 0.687 5.027 4.340 -0.000 0.000 0.278 8 R C -1.005 175.293 176.300 -0.003 0.000 1.010 8 R CA -0.757 55.346 56.100 0.005 0.000 0.896 8 R CB 1.132 31.425 30.300 -0.012 0.000 1.211 8 R HN -0.085 nan 8.270 nan 0.000 0.456 9 S N 1.940 117.635 115.700 -0.009 0.000 2.554 9 S HA -0.011 4.459 4.470 -0.000 0.000 0.290 9 S C 0.455 175.051 174.600 -0.008 0.000 1.309 9 S CA -0.260 57.936 58.200 -0.007 0.000 1.047 9 S CB 0.137 63.330 63.200 -0.012 0.000 0.828 9 S HN 0.356 nan 8.310 nan 0.000 0.509 10 L N 2.390 123.615 121.223 0.003 0.000 2.477 10 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 10 L C 1.393 178.265 176.870 0.003 0.000 1.157 10 L CA 0.492 55.339 54.840 0.011 0.000 0.889 10 L CB -0.189 41.891 42.059 0.036 0.000 1.158 10 L HN 1.054 nan 8.230 nan 0.000 0.473 11 G N 2.792 111.588 108.800 -0.006 0.000 2.130 11 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 11 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 11 G C -0.236 174.653 174.900 -0.020 0.000 0.999 11 G CA -0.084 45.011 45.100 -0.009 0.000 0.686 11 G HN 0.713 nan 8.290 nan 0.000 0.515 12 V N -2.506 117.392 119.914 -0.028 0.000 2.495 12 V HA 0.991 5.111 4.120 -0.000 0.000 0.298 12 V C 0.331 176.403 176.094 -0.037 0.000 1.031 12 V CA -0.155 62.127 62.300 -0.029 0.000 0.871 12 V CB 1.537 33.345 31.823 -0.025 0.000 0.988 12 V HN 1.687 nan 8.190 nan 0.000 0.432 13 A N 3.890 126.689 122.820 -0.036 0.000 2.263 13 A HA 1.058 5.378 4.320 -0.000 0.000 0.318 13 A C 0.230 177.792 177.584 -0.036 0.000 1.111 13 A CA -0.403 51.610 52.037 -0.040 0.000 0.901 13 A CB 1.489 20.465 19.000 -0.041 0.000 1.280 13 A HN 2.461 nan 8.150 nan 0.000 0.503 14 A N 0.089 122.888 122.820 -0.036 0.000 2.408 14 A HA 0.612 4.931 4.320 -0.000 0.000 0.295 14 A C -0.847 176.719 177.584 -0.029 0.000 1.040 14 A CA -0.583 51.435 52.037 -0.030 0.000 0.707 14 A CB 0.469 19.452 19.000 -0.028 0.000 1.235 14 A HN 0.772 nan 8.150 nan 0.000 0.418 15 E N 0.879 121.063 120.200 -0.027 0.000 2.652 15 E HA 0.322 4.672 4.350 -0.000 0.000 0.255 15 E C 1.270 177.856 176.600 -0.025 0.000 0.952 15 E CA 1.928 58.312 56.400 -0.027 0.000 0.947 15 E CB 0.213 29.898 29.700 -0.025 0.000 0.912 15 E HN 1.725 nan 8.360 nan 0.000 0.489 16 G N 2.494 111.278 108.800 -0.026 0.000 2.160 16 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 16 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 16 G C -0.393 174.493 174.900 -0.023 0.000 1.008 16 G CA -0.138 44.949 45.100 -0.023 0.000 0.724 16 G HN 0.292 nan 8.290 nan 0.000 0.514 17 L N 1.116 122.322 121.223 -0.028 0.000 2.362 17 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 17 L C -1.866 174.982 176.870 -0.036 0.000 0.998 17 L CA -2.295 52.526 54.840 -0.031 0.000 0.820 17 L CB 1.791 43.830 42.059 -0.034 0.000 1.270 17 L HN -0.045 nan 8.230 nan 0.000 0.415 18 P HA 0.100 nan 4.420 nan 0.000 0.267 18 P C -0.721 176.548 177.300 -0.052 0.000 1.205 18 P CA -0.306 62.774 63.100 -0.034 0.000 0.765 18 P CB 0.430 32.115 31.700 -0.025 0.000 0.828 19 D N 2.311 122.682 120.400 -0.048 0.000 2.429 19 D HA -0.101 4.539 4.640 -0.000 0.000 0.233 19 D C 1.463 177.700 176.300 -0.106 0.000 1.202 19 D CA 0.348 54.311 54.000 -0.062 0.000 0.879 19 D CB 0.655 41.431 40.800 -0.039 0.000 1.212 19 D HN 0.418 nan 8.370 nan 0.000 0.465 20 Q N 0.511 120.210 119.800 -0.168 0.000 2.045 20 Q HA -0.256 4.084 4.340 -0.000 0.000 0.215 20 Q C 0.792 176.470 176.000 -0.537 0.000 1.026 20 Q CA 2.080 57.641 55.803 -0.402 0.000 0.885 20 Q CB -0.231 28.218 28.738 -0.481 0.000 0.984 20 Q HN 0.614 nan 8.270 nan 0.000 0.414 21 Y N -1.855 118.433 120.300 -0.021 0.000 2.681 21 Y HA 0.480 5.030 4.550 -0.000 0.000 0.267 21 Y C 1.190 177.088 175.900 -0.004 0.000 1.166 21 Y CA -0.042 58.048 58.100 -0.018 0.000 1.209 21 Y CB 0.111 38.550 38.460 -0.034 0.000 1.161 21 Y HN 0.178 nan 8.280 nan 0.000 0.534 22 A N 0.688 123.557 122.820 0.080 0.000 1.908 22 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 22 A C 1.954 179.588 177.584 0.084 0.000 1.181 22 A CA 2.288 54.371 52.037 0.077 0.000 0.627 22 A CB -0.441 18.582 19.000 0.039 0.000 0.818 22 A HN 0.541 nan 8.150 nan 0.000 0.445 23 D N -0.129 120.310 120.400 0.065 0.000 2.347 23 D HA 0.099 4.739 4.640 -0.000 0.000 0.215 23 D C 1.076 177.423 176.300 0.078 0.000 0.976 23 D CA 0.626 54.662 54.000 0.060 0.000 0.884 23 D CB -1.050 39.771 40.800 0.034 0.000 0.915 23 D HN 0.312 nan 8.370 nan 0.000 0.526 24 G N -0.079 108.786 108.800 0.108 0.000 2.491 24 G HA2 0.295 4.254 3.960 -0.000 0.000 0.238 24 G HA3 0.295 4.254 3.960 -0.000 0.000 0.238 24 G C 1.076 176.034 174.900 0.096 0.000 1.277 24 G CA 0.260 45.428 45.100 0.112 0.000 0.851 24 G HN 0.254 nan 8.290 nan 0.000 0.573 25 E N 0.420 120.672 120.200 0.086 0.000 2.268 25 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 25 E C 2.513 179.178 176.600 0.108 0.000 0.995 25 E CA 1.876 58.328 56.400 0.087 0.000 0.836 25 E CB -0.316 29.429 29.700 0.076 0.000 0.763 25 E HN 0.892 nan 8.360 nan 0.000 0.491 26 A N 0.566 123.453 122.820 0.110 0.000 1.898 26 A HA 0.422 4.742 4.320 -0.000 0.000 0.214 26 A C 2.796 180.468 177.584 0.145 0.000 1.183 26 A CA 1.769 53.892 52.037 0.143 0.000 0.622 26 A CB -0.543 18.522 19.000 0.109 0.000 0.824 26 A HN 0.867 nan 8.150 nan 0.000 0.444 27 A N 1.316 124.210 122.820 0.125 0.000 1.841 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 27 A C 2.072 179.776 177.584 0.200 0.000 1.199 27 A CA 1.859 54.006 52.037 0.183 0.000 0.621 27 A CB -0.646 18.444 19.000 0.150 0.000 0.835 27 A HN 0.610 nan 8.150 nan 0.000 0.445 28 R N -0.587 119.993 120.500 0.133 0.000 2.377 28 R HA 0.103 4.443 4.340 -0.000 0.000 0.207 28 R C 1.050 177.389 176.300 0.064 0.000 1.075 28 R CA 1.095 57.252 56.100 0.095 0.000 1.035 28 R CB -0.591 29.755 30.300 0.077 0.000 0.857 28 R HN 0.315 nan 8.270 nan 0.000 0.475 29 V N -1.112 118.847 119.914 0.074 0.000 3.048 29 V HA -0.016 4.103 4.120 -0.000 0.000 0.241 29 V C 1.660 177.669 176.094 -0.142 0.000 1.129 29 V CA 0.240 62.563 62.300 0.038 0.000 1.128 29 V CB -0.285 31.628 31.823 0.151 0.000 0.849 29 V HN 0.448 nan 8.190 nan 0.000 0.475 30 W N 1.374 122.436 121.300 -0.397 0.000 2.325 30 W HA -0.266 4.394 4.660 -0.000 0.000 0.299 30 W C 2.200 178.541 176.519 -0.297 0.000 1.215 30 W CA 2.157 59.138 57.345 -0.608 0.000 1.244 30 W CB -0.073 29.144 29.460 -0.405 0.000 1.140 30 W HN 0.222 nan 8.180 nan 0.000 0.523 31 Q N -0.461 119.172 119.800 -0.278 0.000 2.224 31 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 31 Q C 2.171 177.957 176.000 -0.357 0.000 0.970 31 Q CA 1.366 56.942 55.803 -0.379 0.000 0.865 31 Q CB -0.512 28.161 28.738 -0.109 0.000 0.922 31 Q HN 0.196 nan 8.270 nan 0.000 0.445 32 L N -0.784 120.300 121.223 -0.231 0.000 2.093 32 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 32 L C 1.934 178.686 176.870 -0.197 0.000 1.085 32 L CA 1.768 56.508 54.840 -0.167 0.000 0.755 32 L CB -1.080 40.947 42.059 -0.055 0.000 0.904 32 L HN 0.339 nan 8.230 nan 0.000 0.435 33 Y N 0.645 120.692 120.300 -0.421 0.000 2.109 33 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 33 Y C 2.733 178.356 175.900 -0.461 0.000 1.131 33 Y CA 2.306 60.154 58.100 -0.420 0.000 1.121 33 Y CB -0.567 37.523 38.460 -0.617 0.000 0.987 33 Y HN 0.062 nan 8.280 nan 0.000 0.495 34 I N -0.459 119.666 120.570 -0.741 0.000 2.381 34 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 34 I C 2.198 177.965 176.117 -0.583 0.000 1.140 34 I CA 2.338 63.191 61.300 -0.746 0.000 1.404 34 I CB -1.800 35.600 38.000 -0.999 0.000 1.075 34 I HN 0.438 nan 8.210 nan 0.000 0.433 35 G N -0.905 107.584 108.800 -0.518 0.000 3.324 35 G HA2 0.341 4.301 3.960 -0.000 0.000 0.251 35 G HA3 0.341 4.301 3.960 -0.000 0.000 0.251 35 G C 0.937 175.658 174.900 -0.298 0.000 1.072 35 G CA 1.177 46.028 45.100 -0.414 0.000 0.787 35 G HN 0.736 nan 8.290 nan 0.000 0.537 36 D N -0.051 120.171 120.400 -0.296 0.000 2.317 36 D HA 0.273 4.912 4.640 -0.000 0.000 0.211 36 D C 1.500 177.701 176.300 -0.165 0.000 0.966 36 D CA 1.062 54.949 54.000 -0.187 0.000 0.876 36 D CB -0.700 40.016 40.800 -0.139 0.000 0.927 36 D HN 0.447 nan 8.370 nan 0.000 0.519 37 T N -0.525 113.869 114.554 -0.267 0.000 3.182 37 T HA 0.525 4.875 4.350 -0.000 0.000 0.274 37 T C 0.946 175.498 174.700 -0.246 0.000 0.997 37 T CA 0.563 62.485 62.100 -0.296 0.000 1.082 37 T CB -0.694 67.816 68.868 -0.596 0.000 1.005 37 T HN 0.632 nan 8.240 nan 0.000 0.688 38 R N 1.126 121.601 120.500 -0.043 0.000 2.582 38 R HA 0.665 5.005 4.340 -0.000 0.000 0.453 38 R C 0.358 176.735 176.300 0.128 0.000 0.969 38 R CA 0.064 56.177 56.100 0.021 0.000 1.113 38 R CB -0.647 29.640 30.300 -0.023 0.000 1.507 38 R HN 0.444 nan 8.270 nan 0.000 0.587 39 S N 0.514 116.370 115.700 0.260 0.000 2.512 39 S HA 0.329 4.799 4.470 -0.000 0.000 0.161 39 S C -0.497 174.257 174.600 0.257 0.000 1.383 39 S CA -0.481 57.848 58.200 0.214 0.000 1.248 39 S CB -0.097 63.187 63.200 0.139 0.000 1.488 39 S HN 0.607 nan 8.310 nan 0.000 0.382 40 R N 2.120 122.771 120.500 0.251 0.000 2.638 40 R HA 0.072 4.412 4.340 -0.000 0.000 0.268 40 R C 0.748 177.030 176.300 -0.030 0.000 1.006 40 R CA 0.656 56.689 56.100 -0.112 0.000 1.088 40 R CB 0.355 30.640 30.300 -0.025 0.000 0.950 40 R HN 0.509 nan 8.270 nan 0.000 0.419 41 T N 0.556 115.085 114.554 -0.041 0.000 2.910 41 T HA 0.284 4.634 4.350 -0.000 0.000 0.293 41 T C 1.331 176.035 174.700 0.007 0.000 1.015 41 T CA -0.353 61.753 62.100 0.010 0.000 1.094 41 T CB 1.782 70.662 68.868 0.021 0.000 0.968 41 T HN 0.628 nan 8.240 nan 0.000 0.521 42 A N 1.646 124.463 122.820 -0.005 0.000 1.940 42 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 42 A C 2.564 180.117 177.584 -0.052 0.000 1.176 42 A CA 2.020 54.041 52.037 -0.027 0.000 0.631 42 A CB -1.675 17.315 19.000 -0.017 0.000 0.814 42 A HN 1.166 nan 8.150 nan 0.000 0.446 43 E N -1.292 118.882 120.200 -0.044 0.000 2.152 43 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 43 E C 1.846 178.271 176.600 -0.290 0.000 0.983 43 E CA 1.280 57.620 56.400 -0.099 0.000 0.818 43 E CB -0.854 28.834 29.700 -0.020 0.000 0.758 43 E HN 0.829 nan 8.360 nan 0.000 0.467 44 Y N 1.168 121.215 120.300 -0.420 0.000 2.084 44 Y HA -0.056 4.494 4.550 -0.000 0.000 0.279 44 Y C 2.362 178.150 175.900 -0.186 0.000 1.119 44 Y CA 2.228 60.024 58.100 -0.506 0.000 1.101 44 Y CB -0.712 37.659 38.460 -0.149 0.000 0.989 44 Y HN 0.161 nan 8.280 nan 0.000 0.484 45 K N 0.120 120.231 120.400 -0.482 0.000 2.097 45 K HA -0.326 3.994 4.320 -0.000 0.000 0.214 45 K C 2.175 178.623 176.600 -0.254 0.000 1.052 45 K CA 2.067 58.096 56.287 -0.431 0.000 0.932 45 K CB -0.608 31.738 32.500 -0.258 0.000 0.716 45 K HN 0.499 nan 8.250 nan 0.000 0.455 46 A N 0.076 122.799 122.820 -0.163 0.000 1.933 46 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 46 A C 1.851 179.388 177.584 -0.078 0.000 1.175 46 A CA 1.543 53.519 52.037 -0.101 0.000 0.628 46 A CB -0.868 18.095 19.000 -0.062 0.000 0.814 46 A HN 0.751 nan 8.150 nan 0.000 0.444 47 W N 0.192 121.323 121.300 -0.281 0.000 2.413 47 W HA -0.045 4.615 4.660 -0.000 0.000 0.315 47 W C 1.661 178.103 176.519 -0.128 0.000 1.186 47 W CA 1.462 58.678 57.345 -0.216 0.000 1.326 47 W CB -0.581 28.661 29.460 -0.363 0.000 1.153 47 W HN 0.241 nan 8.180 nan 0.000 0.489 48 L N 1.173 122.082 121.223 -0.523 0.000 1.989 48 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 48 L C 2.470 179.013 176.870 -0.545 0.000 1.071 48 L CA 2.144 56.499 54.840 -0.808 0.000 0.749 48 L CB -1.245 40.551 42.059 -0.439 0.000 0.890 48 L HN 0.178 nan 8.230 nan 0.000 0.431 49 L N -0.955 120.056 121.223 -0.353 0.000 2.042 49 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 49 L C 2.515 179.293 176.870 -0.154 0.000 1.076 49 L CA 1.344 56.073 54.840 -0.184 0.000 0.749 49 L CB -1.452 40.549 42.059 -0.097 0.000 0.893 49 L HN 0.493 nan 8.230 nan 0.000 0.432 50 G N -0.174 108.499 108.800 -0.212 0.000 2.418 50 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 50 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 50 G C 1.594 176.389 174.900 -0.176 0.000 1.158 50 G CA 0.430 45.433 45.100 -0.160 0.000 0.771 50 G HN 0.226 nan 8.290 nan 0.000 0.545 51 L N 0.047 121.077 121.223 -0.323 0.000 2.044 51 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 51 L C 2.870 179.706 176.870 -0.057 0.000 1.075 51 L CA 1.095 55.800 54.840 -0.225 0.000 0.747 51 L CB -0.346 41.410 42.059 -0.506 0.000 0.903 51 L HN 0.226 nan 8.230 nan 0.000 0.435 52 L N -0.496 120.647 121.223 -0.133 0.000 2.083 52 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 52 L C 2.811 179.745 176.870 0.107 0.000 1.083 52 L CA 1.139 55.965 54.840 -0.023 0.000 0.752 52 L CB -0.472 41.490 42.059 -0.161 0.000 0.899 52 L HN 0.245 nan 8.230 nan 0.000 0.433 53 R N -0.455 120.093 120.500 0.080 0.000 2.090 53 R HA -0.161 4.179 4.340 -0.000 0.000 0.228 53 R C 2.257 178.558 176.300 0.001 0.000 1.110 53 R CA 1.014 57.151 56.100 0.062 0.000 0.973 53 R CB -0.217 30.101 30.300 0.030 0.000 0.869 53 R HN 0.321 nan 8.270 nan 0.000 0.440 54 Q N -0.018 119.754 119.800 -0.047 0.000 2.170 54 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 54 Q C 0.789 176.652 176.000 -0.229 0.000 0.976 54 Q CA 1.629 57.340 55.803 -0.153 0.000 0.858 54 Q CB 0.096 28.701 28.738 -0.222 0.000 0.907 54 Q HN 0.493 nan 8.270 nan 0.000 0.433 55 H N -2.225 116.840 119.070 -0.009 0.000 2.586 55 H HA 0.322 4.878 4.556 -0.000 0.000 0.273 55 H C 0.570 175.907 175.328 0.015 0.000 0.997 55 H CA 0.408 56.456 56.048 0.001 0.000 1.177 55 H CB 1.067 30.827 29.762 -0.003 0.000 1.471 55 H HN 0.367 nan 8.280 nan 0.000 0.538 56 G N 0.765 109.625 108.800 0.101 0.000 2.198 56 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 56 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 56 G C -0.066 174.896 174.900 0.104 0.000 1.042 56 G CA 0.104 45.249 45.100 0.075 0.000 0.791 56 G HN 0.412 nan 8.290 nan 0.000 0.502 57 C N 0.030 119.421 119.300 0.152 0.000 2.627 57 C HA 0.484 4.944 4.460 -0.000 0.000 0.404 57 C C 1.564 176.708 174.990 0.257 0.000 1.340 57 C CA 0.404 59.531 59.018 0.182 0.000 1.758 57 C CB 1.050 28.884 27.740 0.157 0.000 2.501 57 C HN 0.753 nan 8.230 nan 0.000 0.588 58 Q N 1.920 121.835 119.800 0.191 0.000 2.499 58 Q HA 0.218 4.557 4.340 -0.000 0.000 0.213 58 Q C 1.331 177.475 176.000 0.240 0.000 0.929 58 Q CA 0.930 56.844 55.803 0.185 0.000 0.904 58 Q CB 0.089 28.864 28.738 0.062 0.000 1.052 58 Q HN 0.760 nan 8.270 nan 0.000 0.589 59 R N 0.430 121.049 120.500 0.197 0.000 2.207 59 R HA 0.680 5.020 4.340 -0.000 0.000 0.334 59 R C -1.041 175.481 176.300 0.369 0.000 1.013 59 R CA -0.171 56.081 56.100 0.252 0.000 0.858 59 R CB 0.443 30.833 30.300 0.150 0.000 1.094 59 R HN 0.121 nan 8.270 nan 0.000 0.457 60 V N 3.137 123.250 119.914 0.333 0.000 2.604 60 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 60 V C -0.634 175.445 176.094 -0.025 0.000 1.043 60 V CA -1.074 61.321 62.300 0.159 0.000 0.888 60 V CB 1.685 33.496 31.823 -0.020 0.000 0.995 60 V HN 0.794 nan 8.190 nan 0.000 0.429 61 L N 3.832 124.850 121.223 -0.343 0.000 2.272 61 L HA 0.660 5.000 4.340 -0.000 0.000 0.289 61 L C -0.523 176.202 176.870 -0.242 0.000 1.032 61 L CA 0.176 54.629 54.840 -0.646 0.000 0.810 61 L CB 1.318 42.650 42.059 -1.210 0.000 1.205 61 L HN 0.754 nan 8.230 nan 0.000 0.422 62 D N 4.710 125.034 120.400 -0.128 0.000 2.392 62 D HA 0.297 4.937 4.640 -0.000 0.000 0.228 62 D C -0.984 175.320 176.300 0.006 0.000 1.074 62 D CA -0.209 53.779 54.000 -0.020 0.000 0.838 62 D CB 1.369 42.187 40.800 0.031 0.000 1.067 62 D HN 0.294 nan 8.370 nan 0.000 0.511 63 V N 2.832 122.779 119.914 0.054 0.000 2.567 63 V HA 0.604 4.724 4.120 -0.000 0.000 0.289 63 V C 0.679 176.823 176.094 0.084 0.000 1.049 63 V CA -0.430 61.912 62.300 0.070 0.000 0.969 63 V CB 0.898 32.838 31.823 0.196 0.000 0.995 63 V HN 0.915 nan 8.190 nan 0.000 0.471 64 A N 2.879 125.667 122.820 -0.052 0.000 2.183 64 A HA -0.194 4.126 4.320 -0.000 0.000 0.278 64 A C 1.169 178.793 177.584 0.067 0.000 1.404 64 A CA 0.639 52.656 52.037 -0.034 0.000 0.737 64 A CB -1.823 17.202 19.000 0.043 0.000 1.172 64 A HN 1.902 nan 8.150 nan 0.000 0.338 65 C N 0.061 119.393 119.300 0.055 0.000 2.514 65 C HA 0.506 4.966 4.460 -0.000 0.000 0.271 65 C C 2.355 177.407 174.990 0.103 0.000 1.399 65 C CA 0.427 59.505 59.018 0.100 0.000 1.765 65 C CB -1.359 26.462 27.740 0.136 0.000 1.893 65 C HN 2.743 nan 8.230 nan 0.000 0.531 66 G N 1.963 110.814 108.800 0.084 0.000 2.611 66 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.301 66 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.301 66 G C 0.948 175.907 174.900 0.099 0.000 1.233 66 G CA 2.242 47.393 45.100 0.084 0.000 0.993 66 G HN 1.251 nan 8.290 nan 0.000 0.553 67 T N -0.815 113.780 114.554 0.068 0.000 3.163 67 T HA 0.376 4.726 4.350 -0.000 0.000 0.260 67 T C 2.426 177.224 174.700 0.164 0.000 1.156 67 T CA 1.592 63.758 62.100 0.109 0.000 1.072 67 T CB -0.223 68.638 68.868 -0.012 0.000 0.937 67 T HN 2.756 nan 8.240 nan 0.000 0.528 68 G N 0.707 109.612 108.800 0.174 0.000 2.157 68 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.248 68 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.248 68 G C 0.985 176.005 174.900 0.201 0.000 0.979 68 G CA 0.525 45.797 45.100 0.287 0.000 0.650 68 G HN 1.071 nan 8.290 nan 0.000 0.529 69 V N -1.467 118.514 119.914 0.112 0.000 2.282 69 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 69 V C 2.280 178.464 176.094 0.149 0.000 1.057 69 V CA 2.613 64.971 62.300 0.095 0.000 1.032 69 V CB -0.600 31.205 31.823 -0.030 0.000 0.645 69 V HN 0.334 nan 8.190 nan 0.000 0.447 70 D N 0.515 121.027 120.400 0.186 0.000 2.117 70 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 70 D C 2.456 178.767 176.300 0.018 0.000 0.987 70 D CA 1.883 55.981 54.000 0.164 0.000 0.829 70 D CB -0.184 40.740 40.800 0.206 0.000 0.961 70 D HN 0.525 nan 8.370 nan 0.000 0.460 71 S N 0.483 116.193 115.700 0.017 0.000 2.382 71 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 71 S C 2.191 176.550 174.600 -0.401 0.000 1.027 71 S CA 0.433 58.560 58.200 -0.121 0.000 0.991 71 S CB -0.090 63.179 63.200 0.116 0.000 0.823 71 S HN 0.242 nan 8.310 nan 0.000 0.469 72 I N 1.208 121.605 120.570 -0.288 0.000 2.315 72 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 72 I C 2.463 178.468 176.117 -0.187 0.000 1.117 72 I CA 1.085 62.197 61.300 -0.312 0.000 1.404 72 I CB -0.299 37.700 38.000 -0.003 0.000 1.071 72 I HN 0.347 nan 8.210 nan 0.000 0.419 73 M N 0.835 120.375 119.600 -0.100 0.000 2.086 73 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 73 M C 2.329 178.568 176.300 -0.101 0.000 1.067 73 M CA 1.982 57.239 55.300 -0.071 0.000 1.116 73 M CB -0.061 32.500 32.600 -0.065 0.000 1.348 73 M HN 0.184 nan 8.290 nan 0.000 0.407 74 L N 0.274 121.399 121.223 -0.164 0.000 2.012 74 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 74 L C 2.914 179.761 176.870 -0.039 0.000 1.073 74 L CA 1.632 56.399 54.840 -0.122 0.000 0.748 74 L CB -1.639 40.258 42.059 -0.270 0.000 0.891 74 L HN 0.455 nan 8.230 nan 0.000 0.431 75 V N -0.311 119.402 119.914 -0.336 0.000 2.282 75 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 75 V C 2.238 178.143 176.094 -0.315 0.000 1.057 75 V CA 2.668 64.670 62.300 -0.497 0.000 1.032 75 V CB -0.535 30.605 31.823 -1.139 0.000 0.645 75 V HN 0.353 nan 8.190 nan 0.000 0.447 76 E N -0.345 119.738 120.200 -0.194 0.000 2.204 76 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 76 E C 1.984 178.573 176.600 -0.017 0.000 0.989 76 E CA 0.904 57.285 56.400 -0.032 0.000 0.824 76 E CB 0.116 29.839 29.700 0.039 0.000 0.756 76 E HN 0.730 nan 8.360 nan 0.000 0.477 77 E N -0.901 119.310 120.200 0.018 0.000 2.489 77 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 77 E C 0.982 177.504 176.600 -0.130 0.000 1.057 77 E CA 0.548 56.971 56.400 0.038 0.000 0.866 77 E CB 1.031 30.864 29.700 0.221 0.000 0.916 77 E HN 0.361 nan 8.360 nan 0.000 0.500 78 G N 0.568 109.287 108.800 -0.134 0.000 2.168 78 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.197 78 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.197 78 G C 0.082 174.794 174.900 -0.313 0.000 0.997 78 G CA -0.301 44.647 45.100 -0.254 0.000 0.658 78 G HN 0.157 nan 8.290 nan 0.000 0.513 79 F N 1.539 121.425 119.950 -0.107 0.000 2.378 79 F HA 0.603 5.130 4.527 -0.000 0.000 0.319 79 F C 1.191 176.952 175.800 -0.065 0.000 1.155 79 F CA -0.131 57.823 58.000 -0.077 0.000 1.157 79 F CB 1.356 40.308 39.000 -0.080 0.000 1.252 79 F HN -0.032 nan 8.300 nan 0.000 0.550 80 S N 1.541 117.357 115.700 0.193 0.000 2.592 80 S HA 0.371 4.841 4.470 -0.000 0.000 0.305 80 S C -0.626 174.090 174.600 0.194 0.000 1.118 80 S CA -0.620 57.668 58.200 0.146 0.000 1.075 80 S CB 0.460 63.737 63.200 0.129 0.000 1.107 80 S HN 0.471 nan 8.310 nan 0.000 0.503 81 V N 3.282 123.291 119.914 0.159 0.000 2.435 81 V HA 0.842 4.962 4.120 -0.000 0.000 0.290 81 V C 0.006 176.274 176.094 0.291 0.000 1.030 81 V CA -0.295 62.102 62.300 0.162 0.000 0.881 81 V CB 1.449 33.267 31.823 -0.009 0.000 0.983 81 V HN 0.689 nan 8.190 nan 0.000 0.445 82 T N 3.621 118.307 114.554 0.219 0.000 2.855 82 T HA 0.747 5.097 4.350 -0.000 0.000 0.281 82 T C -0.289 174.469 174.700 0.096 0.000 1.007 82 T CA -0.390 61.825 62.100 0.191 0.000 1.009 82 T CB 1.527 70.509 68.868 0.190 0.000 0.983 82 T HN 0.968 nan 8.240 nan 0.000 0.455 83 S N 2.149 117.933 115.700 0.140 0.000 2.557 83 S HA 0.751 5.221 4.470 -0.000 0.000 0.291 83 S C -0.347 174.268 174.600 0.025 0.000 1.116 83 S CA -0.757 57.522 58.200 0.133 0.000 0.992 83 S CB 1.402 64.815 63.200 0.356 0.000 1.028 83 S HN 1.214 nan 8.310 nan 0.000 0.484 84 V N -0.560 119.350 119.914 -0.008 0.000 3.078 84 V HA 0.862 4.982 4.120 -0.000 0.000 0.311 84 V C -1.183 174.869 176.094 -0.071 0.000 1.138 84 V CA -0.652 61.617 62.300 -0.051 0.000 1.007 84 V CB 2.242 34.023 31.823 -0.070 0.000 1.045 84 V HN 0.842 nan 8.190 nan 0.000 0.432 85 D N 0.297 120.638 120.400 -0.099 0.000 2.622 85 D HA 0.645 5.285 4.640 -0.000 0.000 0.255 85 D C 0.354 176.567 176.300 -0.146 0.000 1.246 85 D CA 0.144 54.063 54.000 -0.134 0.000 0.795 85 D CB 2.675 43.439 40.800 -0.061 0.000 1.369 85 D HN 0.833 nan 8.370 nan 0.000 0.425 86 A N 0.699 123.413 122.820 -0.177 0.000 2.030 86 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 86 A C 1.021 178.559 177.584 -0.076 0.000 1.164 86 A CA 0.641 52.599 52.037 -0.131 0.000 0.697 86 A CB 0.041 18.953 19.000 -0.147 0.000 0.827 86 A HN 0.255 nan 8.150 nan 0.000 0.457 87 S N 0.805 116.472 115.700 -0.054 0.000 2.405 87 S HA 0.163 4.633 4.470 -0.000 0.000 0.291 87 S C 0.206 174.802 174.600 -0.008 0.000 1.137 87 S CA -0.519 57.673 58.200 -0.013 0.000 1.061 87 S CB 0.014 63.238 63.200 0.040 0.000 1.001 87 S HN 0.347 nan 8.310 nan 0.000 0.507 88 D N 4.577 124.963 120.400 -0.024 0.000 2.149 88 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 88 D C 1.649 177.930 176.300 -0.032 0.000 0.990 88 D CA 1.237 55.213 54.000 -0.040 0.000 0.839 88 D CB 0.089 40.860 40.800 -0.048 0.000 0.948 88 D HN 0.625 nan 8.370 nan 0.000 0.460 89 K N -0.323 120.089 120.400 0.020 0.000 2.147 89 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 89 K C 2.079 178.744 176.600 0.108 0.000 1.049 89 K CA 0.770 57.101 56.287 0.073 0.000 0.936 89 K CB 0.018 32.617 32.500 0.165 0.000 0.722 89 K HN 0.205 nan 8.250 nan 0.000 0.446 90 M N -0.397 119.294 119.600 0.152 0.000 2.447 90 M HA -0.048 4.432 4.480 -0.000 0.000 0.266 90 M C 1.700 178.060 176.300 0.100 0.000 1.120 90 M CA 0.313 55.729 55.300 0.193 0.000 1.166 90 M CB 0.048 32.765 32.600 0.195 0.000 1.349 90 M HN 0.002 nan 8.290 nan 0.000 0.463 91 L N 1.547 122.785 121.223 0.024 0.000 2.263 91 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 91 L C 2.296 179.125 176.870 -0.069 0.000 1.111 91 L CA 1.767 56.596 54.840 -0.019 0.000 0.773 91 L CB -0.889 41.139 42.059 -0.051 0.000 0.906 91 L HN 0.282 nan 8.230 nan 0.000 0.439 92 K N -1.907 118.403 120.400 -0.150 0.000 2.148 92 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 92 K C 1.933 178.385 176.600 -0.247 0.000 1.050 92 K CA 1.373 57.502 56.287 -0.264 0.000 0.942 92 K CB -0.177 32.083 32.500 -0.400 0.000 0.724 92 K HN 0.249 nan 8.250 nan 0.000 0.446 93 Y N 0.433 120.731 120.300 -0.004 0.000 2.314 93 Y HA 0.096 4.646 4.550 -0.000 0.000 0.294 93 Y C 2.480 178.412 175.900 0.053 0.000 1.119 93 Y CA 0.778 58.885 58.100 0.011 0.000 1.179 93 Y CB -0.529 37.923 38.460 -0.014 0.000 1.025 93 Y HN 0.161 nan 8.280 nan 0.000 0.541 94 A N 0.069 123.004 122.820 0.193 0.000 1.877 94 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 94 A C 2.144 179.752 177.584 0.040 0.000 1.186 94 A CA 1.545 53.693 52.037 0.185 0.000 0.620 94 A CB -0.993 18.085 19.000 0.130 0.000 0.822 94 A HN 0.312 nan 8.150 nan 0.000 0.443 95 L N -0.268 120.920 121.223 -0.057 0.000 2.042 95 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 95 L C 2.307 179.195 176.870 0.030 0.000 1.076 95 L CA 2.233 57.017 54.840 -0.094 0.000 0.749 95 L CB -1.214 40.772 42.059 -0.121 0.000 0.893 95 L HN 0.456 nan 8.230 nan 0.000 0.432 96 K N -0.440 119.993 120.400 0.055 0.000 2.015 96 K HA -0.275 4.045 4.320 -0.000 0.000 0.216 96 K C 2.094 178.820 176.600 0.211 0.000 1.052 96 K CA 2.028 58.393 56.287 0.130 0.000 0.937 96 K CB -0.056 32.518 32.500 0.122 0.000 0.719 96 K HN 0.139 nan 8.250 nan 0.000 0.446 97 E N 0.297 120.628 120.200 0.219 0.000 2.031 97 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 97 E C 1.972 178.737 176.600 0.275 0.000 0.994 97 E CA 1.494 58.038 56.400 0.240 0.000 0.800 97 E CB -0.086 29.797 29.700 0.305 0.000 0.752 97 E HN 0.185 nan 8.360 nan 0.000 0.447 98 R N -0.249 120.500 120.500 0.415 0.000 2.133 98 R HA -0.230 4.110 4.340 -0.000 0.000 0.245 98 R C 2.369 178.830 176.300 0.269 0.000 1.137 98 R CA 2.125 58.501 56.100 0.461 0.000 0.947 98 R CB -0.840 29.559 30.300 0.165 0.000 0.865 98 R HN 0.509 nan 8.270 nan 0.000 0.437 99 W N 1.489 122.814 121.300 0.042 0.000 2.338 99 W HA -0.227 4.433 4.660 -0.000 0.000 0.304 99 W C 1.348 177.856 176.519 -0.019 0.000 1.212 99 W CA 1.464 58.805 57.345 -0.007 0.000 1.264 99 W CB -0.402 29.045 29.460 -0.022 0.000 1.142 99 W HN 0.235 nan 8.180 nan 0.000 0.512 100 N N 0.633 119.352 118.700 0.032 0.000 2.166 100 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 100 N C 1.451 176.860 175.510 -0.168 0.000 1.019 100 N CA 1.568 54.569 53.050 -0.081 0.000 0.856 100 N CB -0.585 37.908 38.487 0.009 0.000 0.993 100 N HN 0.334 nan 8.380 nan 0.000 0.426 101 R N 1.167 121.548 120.500 -0.197 0.000 2.426 101 R HA 0.171 4.511 4.340 -0.000 0.000 0.263 101 R C 1.549 177.749 176.300 -0.167 0.000 0.961 101 R CA -0.173 55.752 56.100 -0.292 0.000 1.086 101 R CB 0.121 29.959 30.300 -0.769 0.000 1.186 101 R HN 0.324 nan 8.270 nan 0.000 0.537 102 R N 0.276 120.633 120.500 -0.238 0.000 2.303 102 R HA -0.141 4.199 4.340 -0.000 0.000 0.225 102 R C 0.688 176.839 176.300 -0.249 0.000 1.114 102 R CA 1.310 57.264 56.100 -0.242 0.000 1.007 102 R CB -0.333 29.641 30.300 -0.544 0.000 0.861 102 R HN 0.355 nan 8.270 nan 0.000 0.471 103 H N 1.111 120.110 119.070 -0.118 0.000 2.482 103 H HA 0.127 4.683 4.556 -0.000 0.000 0.286 103 H C -0.071 175.249 175.328 -0.014 0.000 1.017 103 H CA 0.455 56.452 56.048 -0.084 0.000 1.322 103 H CB 0.145 29.837 29.762 -0.118 0.000 1.426 103 H HN 0.435 nan 8.280 nan 0.000 0.546 104 E N 2.042 122.319 120.200 0.128 0.000 2.257 104 E HA 0.043 4.392 4.350 -0.000 0.000 0.278 104 E C -1.767 174.953 176.600 0.201 0.000 1.049 104 E CA -1.775 54.720 56.400 0.158 0.000 0.876 104 E CB 0.963 30.775 29.700 0.187 0.000 1.035 104 E HN 0.095 nan 8.360 nan 0.000 0.419 105 P HA -0.304 nan 4.420 nan 0.000 0.218 105 P C 1.072 178.443 177.300 0.118 0.000 1.152 105 P CA 1.618 64.784 63.100 0.109 0.000 0.857 105 P CB 0.173 31.915 31.700 0.070 0.000 0.787 106 A N -2.203 120.694 122.820 0.130 0.000 2.019 106 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 106 A C 1.811 179.370 177.584 -0.042 0.000 1.164 106 A CA 1.410 53.454 52.037 0.012 0.000 0.644 106 A CB -1.531 17.433 19.000 -0.060 0.000 0.805 106 A HN 0.142 nan 8.150 nan 0.000 0.449 107 F N -0.886 119.134 119.950 0.117 0.000 2.530 107 F HA 0.063 4.590 4.527 -0.000 0.000 0.292 107 F C 1.891 177.815 175.800 0.207 0.000 1.109 107 F CA 0.791 58.921 58.000 0.217 0.000 1.450 107 F CB -0.134 38.982 39.000 0.193 0.000 1.114 107 F HN 0.270 nan 8.300 nan 0.000 0.560 108 D N 0.984 121.541 120.400 0.262 0.000 2.123 108 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 108 D C 2.280 178.670 176.300 0.150 0.000 0.992 108 D CA 1.983 56.079 54.000 0.160 0.000 0.833 108 D CB 0.081 40.941 40.800 0.101 0.000 0.954 108 D HN 0.172 nan 8.370 nan 0.000 0.455 109 K N -0.273 120.211 120.400 0.140 0.000 2.366 109 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 109 K C 0.626 177.337 176.600 0.186 0.000 1.044 109 K CA 0.517 56.877 56.287 0.122 0.000 0.973 109 K CB -1.066 31.480 32.500 0.077 0.000 0.767 109 K HN 0.374 nan 8.250 nan 0.000 0.475 110 W N 1.501 122.790 121.300 -0.019 0.000 2.469 110 W HA 0.366 5.026 4.660 -0.000 0.000 0.321 110 W C -0.822 175.715 176.519 0.030 0.000 1.415 110 W CA -0.944 56.387 57.345 -0.024 0.000 1.308 110 W CB -0.151 29.259 29.460 -0.084 0.000 1.368 110 W HN -0.064 nan 8.180 nan 0.000 0.546 111 V N 9.627 129.665 119.914 0.206 0.000 2.383 111 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 111 V C 0.276 176.278 176.094 -0.154 0.000 1.036 111 V CA -0.597 61.710 62.300 0.011 0.000 0.889 111 V CB 0.751 32.638 31.823 0.106 0.000 0.985 111 V HN 0.286 nan 8.190 nan 0.000 0.459 112 I N 5.224 125.624 120.570 -0.283 0.000 2.466 112 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 112 I C -0.357 175.664 176.117 -0.159 0.000 1.026 112 I CA -0.363 60.757 61.300 -0.299 0.000 1.078 112 I CB 1.868 39.548 38.000 -0.533 0.000 1.249 112 I HN 0.507 nan 8.210 nan 0.000 0.429 113 E N 4.431 124.573 120.200 -0.097 0.000 2.446 113 E HA 0.407 4.757 4.350 -0.000 0.000 0.276 113 E C -1.214 175.348 176.600 -0.063 0.000 0.969 113 E CA -0.851 55.509 56.400 -0.067 0.000 0.800 113 E CB 2.090 31.771 29.700 -0.032 0.000 1.341 113 E HN 0.459 nan 8.360 nan 0.000 0.460 114 E N 0.324 120.490 120.200 -0.056 0.000 2.313 114 E HA 0.544 4.894 4.350 -0.000 0.000 0.276 114 E C -0.903 175.665 176.600 -0.052 0.000 1.031 114 E CA -0.273 56.092 56.400 -0.058 0.000 0.857 114 E CB 1.186 30.856 29.700 -0.050 0.000 1.040 114 E HN 0.443 nan 8.360 nan 0.000 0.408 115 A N 3.635 126.411 122.820 -0.074 0.000 2.589 115 A HA 0.405 4.725 4.320 -0.000 0.000 0.296 115 A C -1.302 176.213 177.584 -0.115 0.000 1.062 115 A CA -0.845 51.150 52.037 -0.070 0.000 0.686 115 A CB 1.668 20.632 19.000 -0.060 0.000 1.282 115 A HN 0.529 nan 8.150 nan 0.000 0.404 116 N N 1.216 119.877 118.700 -0.065 0.000 2.372 116 N HA 0.286 5.026 4.740 -0.000 0.000 0.291 116 N C 0.768 176.305 175.510 0.045 0.000 1.024 116 N CA -0.785 52.232 53.050 -0.055 0.000 0.873 116 N CB 0.763 39.252 38.487 0.004 0.000 1.206 116 N HN 0.662 nan 8.380 nan 0.000 0.486 117 W N 2.559 123.896 121.300 0.061 0.000 2.304 117 W HA -0.202 4.457 4.660 -0.000 0.000 0.315 117 W C 1.566 178.125 176.519 0.066 0.000 1.233 117 W CA 0.975 58.368 57.345 0.080 0.000 1.261 117 W CB -0.448 29.077 29.460 0.108 0.000 1.150 117 W HN 0.570 nan 8.180 nan 0.000 0.494 118 M N -0.403 119.372 119.600 0.292 0.000 2.446 118 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 118 M C 1.297 177.670 176.300 0.122 0.000 1.066 118 M CA 1.883 57.289 55.300 0.177 0.000 1.087 118 M CB -2.108 30.570 32.600 0.130 0.000 1.406 118 M HN 0.122 nan 8.290 nan 0.000 0.459 119 T N -4.750 109.874 114.554 0.116 0.000 3.403 119 T HA 0.213 4.563 4.350 -0.000 0.000 0.308 119 T C 1.139 175.888 174.700 0.082 0.000 0.952 119 T CA -0.345 61.803 62.100 0.080 0.000 0.970 119 T CB -0.291 68.611 68.868 0.056 0.000 1.189 119 T HN 0.033 nan 8.240 nan 0.000 0.528 120 L N 3.507 124.800 121.223 0.117 0.000 2.103 120 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 120 L C 2.226 179.153 176.870 0.095 0.000 1.080 120 L CA 2.565 57.474 54.840 0.115 0.000 0.764 120 L CB -0.574 41.595 42.059 0.183 0.000 0.890 120 L HN 0.551 nan 8.230 nan 0.000 0.435 121 D N -0.967 119.486 120.400 0.087 0.000 2.104 121 D HA -0.270 4.370 4.640 -0.000 0.000 0.194 121 D C 1.783 178.123 176.300 0.065 0.000 0.994 121 D CA 1.699 55.744 54.000 0.075 0.000 0.830 121 D CB -0.458 40.377 40.800 0.058 0.000 0.959 121 D HN 0.424 nan 8.370 nan 0.000 0.452 122 K N 0.230 120.662 120.400 0.054 0.000 2.211 122 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 122 K C 1.712 178.338 176.600 0.043 0.000 1.050 122 K CA 0.983 57.296 56.287 0.043 0.000 0.945 122 K CB 0.138 32.659 32.500 0.035 0.000 0.732 122 K HN 0.135 nan 8.250 nan 0.000 0.451 123 D N 0.602 121.030 120.400 0.046 0.000 2.110 123 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 123 D C 0.594 176.921 176.300 0.045 0.000 0.975 123 D CA 0.581 54.602 54.000 0.035 0.000 0.839 123 D CB -0.017 40.797 40.800 0.023 0.000 0.996 123 D HN -0.159 nan 8.370 nan 0.000 0.464 124 V N 3.359 123.315 119.914 0.069 0.000 2.715 124 V HA 0.167 4.287 4.120 -0.000 0.000 0.299 124 V C -1.945 174.222 176.094 0.121 0.000 1.054 124 V CA -0.861 61.499 62.300 0.100 0.000 1.077 124 V CB 0.959 32.866 31.823 0.140 0.000 0.972 124 V HN 0.120 nan 8.190 nan 0.000 0.484 125 P HA 0.615 nan 4.420 nan 0.000 0.296 125 P C -1.323 176.073 177.300 0.161 0.000 1.301 125 P CA -0.723 62.449 63.100 0.119 0.000 0.862 125 P CB 1.733 33.484 31.700 0.085 0.000 1.046 130 G N -1.771 106.961 108.800 -0.113 0.000 3.897 130 G HA2 0.625 4.585 3.960 -0.000 0.000 0.207 130 G HA3 0.625 4.585 3.960 -0.000 0.000 0.207 130 G C 1.314 176.137 174.900 -0.129 0.000 0.872 130 G CA 1.763 46.802 45.100 -0.102 0.000 0.872 130 G HN 2.455 nan 8.290 nan 0.000 0.442 131 G N -0.371 108.265 108.800 -0.273 0.000 2.730 131 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 131 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 131 G C -0.332 174.382 174.900 -0.310 0.000 1.343 131 G CA -0.333 44.589 45.100 -0.298 0.000 0.826 131 G HN 0.870 nan 8.290 nan 0.000 0.582 132 F N 0.276 120.260 119.950 0.057 0.000 2.380 132 F HA 0.410 4.937 4.527 -0.000 0.000 0.325 132 F C 1.655 177.489 175.800 0.057 0.000 1.136 132 F CA -0.180 57.855 58.000 0.059 0.000 1.171 132 F CB 0.780 39.817 39.000 0.063 0.000 1.230 132 F HN 0.424 nan 8.300 nan 0.000 0.554 133 D N 0.674 121.210 120.400 0.226 0.000 2.183 133 D HA 0.123 4.763 4.640 -0.000 0.000 0.203 133 D C 0.350 176.731 176.300 0.135 0.000 0.969 133 D CA 1.049 55.137 54.000 0.147 0.000 0.842 133 D CB 0.116 40.996 40.800 0.133 0.000 0.957 133 D HN 0.424 nan 8.370 nan 0.000 0.484 134 A N -0.247 122.668 122.820 0.159 0.000 2.549 134 A HA 0.580 4.900 4.320 -0.000 0.000 0.297 134 A C -1.325 176.317 177.584 0.097 0.000 1.061 134 A CA -0.574 51.519 52.037 0.093 0.000 0.690 134 A CB 1.927 20.938 19.000 0.018 0.000 1.287 134 A HN -0.116 nan 8.150 nan 0.000 0.402 135 V N 2.544 122.504 119.914 0.076 0.000 2.483 135 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 135 V C -0.422 175.708 176.094 0.060 0.000 1.027 135 V CA -0.249 62.075 62.300 0.041 0.000 0.855 135 V CB 1.270 33.141 31.823 0.081 0.000 0.995 135 V HN 0.898 nan 8.190 nan 0.000 0.424 136 I N 2.009 122.605 120.570 0.043 0.000 2.433 136 I HA 0.775 4.944 4.170 -0.000 0.000 0.292 136 I C -0.475 175.724 176.117 0.136 0.000 1.001 136 I CA -0.227 61.127 61.300 0.090 0.000 1.119 136 I CB 1.731 39.767 38.000 0.060 0.000 1.289 136 I HN 0.628 nan 8.210 nan 0.000 0.438 137 C N 7.958 127.371 119.300 0.188 0.000 3.164 137 C HA 0.680 5.140 4.460 -0.000 0.000 0.250 137 C C -0.830 174.298 174.990 0.230 0.000 1.151 137 C CA -0.268 58.899 59.018 0.249 0.000 1.449 137 C CB -0.441 27.497 27.740 0.330 0.000 1.825 137 C HN 0.806 nan 8.230 nan 0.000 0.478 138 L N 2.618 123.928 121.223 0.146 0.000 2.304 138 L HA 0.913 5.253 4.340 -0.000 0.000 0.268 138 L C 1.315 178.116 176.870 -0.115 0.000 1.010 138 L CA 1.321 56.161 54.840 -0.001 0.000 0.813 138 L CB 1.380 43.402 42.059 -0.062 0.000 1.315 138 L HN 0.830 nan 8.230 nan 0.000 0.445 139 G N 1.644 110.203 108.800 -0.401 0.000 2.143 139 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.249 139 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.249 139 G C 0.631 175.626 174.900 0.158 0.000 0.981 139 G CA 0.758 45.754 45.100 -0.173 0.000 0.665 139 G HN 0.932 nan 8.290 nan 0.000 0.528 140 N N -1.453 117.372 118.700 0.208 0.000 2.818 140 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 140 N C 1.273 176.846 175.510 0.104 0.000 1.108 140 N CA 1.909 55.109 53.050 0.250 0.000 0.745 140 N CB -1.409 37.273 38.487 0.325 0.000 1.104 140 N HN 0.582 nan 8.380 nan 0.000 0.557 141 S N -0.957 114.838 115.700 0.158 0.000 2.406 141 S HA 0.016 4.485 4.470 -0.000 0.000 0.228 141 S C 1.321 176.083 174.600 0.271 0.000 1.020 141 S CA 0.835 59.122 58.200 0.145 0.000 0.965 141 S CB -0.245 63.226 63.200 0.452 0.000 0.798 141 S HN 0.498 nan 8.310 nan 0.000 0.488 142 F N 2.714 122.771 119.950 0.178 0.000 2.161 142 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 142 F C 2.237 178.033 175.800 -0.006 0.000 1.089 142 F CA 0.931 58.913 58.000 -0.030 0.000 1.282 142 F CB -0.516 38.429 39.000 -0.091 0.000 1.010 142 F HN 0.196 nan 8.300 nan 0.000 0.485 143 A N -0.784 122.100 122.820 0.107 0.000 2.131 143 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 143 A C 1.731 179.384 177.584 0.115 0.000 1.158 143 A CA 1.834 53.970 52.037 0.165 0.000 0.665 143 A CB -1.420 17.797 19.000 0.363 0.000 0.795 143 A HN 0.700 nan 8.150 nan 0.000 0.460 144 H N -2.001 117.177 119.070 0.181 0.000 2.491 144 H HA 0.055 4.611 4.556 -0.000 0.000 0.290 144 H C 0.381 175.721 175.328 0.021 0.000 1.050 144 H CA 0.210 56.311 56.048 0.089 0.000 1.309 144 H CB 0.003 29.862 29.762 0.162 0.000 1.392 144 H HN 0.399 nan 8.280 nan 0.000 0.554 145 L N 3.258 124.481 121.223 -0.001 0.000 2.385 145 L HA 0.201 4.541 4.340 -0.000 0.000 0.281 145 L C -2.376 174.500 176.870 0.010 0.000 1.106 145 L CA -2.135 52.672 54.840 -0.054 0.000 0.856 145 L CB 0.487 42.317 42.059 -0.382 0.000 1.186 145 L HN -0.126 nan 8.230 nan 0.000 0.453 146 P HA 0.150 nan 4.420 nan 0.000 0.276 146 P C -1.135 176.200 177.300 0.059 0.000 1.252 146 P CA -0.351 62.793 63.100 0.074 0.000 0.802 146 P CB 0.565 32.287 31.700 0.037 0.000 1.035 147 D N 0.308 120.697 120.400 -0.018 0.000 2.973 147 D HA 0.100 4.740 4.640 -0.000 0.000 0.263 147 D C 0.383 176.713 176.300 0.050 0.000 1.266 147 D CA -0.211 53.699 54.000 -0.150 0.000 0.975 147 D CB -1.051 39.625 40.800 -0.207 0.000 1.032 147 D HN 0.142 nan 8.370 nan 0.000 0.510 148 C N 1.052 120.369 119.300 0.029 0.000 2.422 148 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 148 C C 2.404 177.419 174.990 0.041 0.000 1.305 148 C CA 0.092 59.148 59.018 0.062 0.000 1.757 148 C CB -0.414 27.346 27.740 0.033 0.000 1.962 148 C HN 0.428 nan 8.230 nan 0.000 0.499 149 K N 0.488 120.888 120.400 -0.001 0.000 1.991 149 K HA 0.082 4.401 4.320 -0.000 0.000 0.212 149 K C 1.709 178.309 176.600 -0.001 0.000 1.049 149 K CA 2.322 58.602 56.287 -0.012 0.000 0.932 149 K CB -0.628 31.849 32.500 -0.039 0.000 0.717 149 K HN 0.534 nan 8.250 nan 0.000 0.441 150 G N -0.486 108.319 108.800 0.008 0.000 3.753 150 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.196 150 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.196 150 G C -0.244 174.668 174.900 0.019 0.000 1.538 150 G CA 0.205 45.315 45.100 0.016 0.000 1.040 150 G HN 0.496 nan 8.290 nan 0.000 0.427 151 D N 0.934 121.329 120.400 -0.008 0.000 2.228 151 D HA 0.361 5.000 4.640 -0.000 0.000 0.259 151 D C 0.805 177.068 176.300 -0.062 0.000 1.249 151 D CA 0.217 54.211 54.000 -0.011 0.000 0.997 151 D CB 0.031 40.822 40.800 -0.014 0.000 1.151 151 D HN 0.401 nan 8.370 nan 0.000 0.536 152 Q N -1.460 118.293 119.800 -0.078 0.000 2.206 152 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 152 Q C 1.423 177.314 176.000 -0.182 0.000 0.866 152 Q CA 0.147 55.822 55.803 -0.214 0.000 1.073 152 Q CB 0.349 29.028 28.738 -0.098 0.000 1.165 152 Q HN 0.616 nan 8.270 nan 0.000 0.465 153 S N 0.912 116.542 115.700 -0.117 0.000 2.419 153 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 153 S C 1.637 176.206 174.600 -0.052 0.000 1.019 153 S CA 1.454 59.618 58.200 -0.060 0.000 0.982 153 S CB -0.031 63.145 63.200 -0.040 0.000 0.789 153 S HN 0.356 nan 8.310 nan 0.000 0.490 154 E N -0.189 119.947 120.200 -0.107 0.000 2.112 154 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 154 E C 1.717 178.362 176.600 0.075 0.000 0.979 154 E CA 0.789 57.167 56.400 -0.037 0.000 0.814 154 E CB -0.182 29.484 29.700 -0.058 0.000 0.762 154 E HN 0.851 nan 8.360 nan 0.000 0.460 155 H N -0.055 119.017 119.070 0.003 0.000 2.389 155 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 155 H C 2.147 177.520 175.328 0.076 0.000 1.081 155 H CA 0.640 56.758 56.048 0.118 0.000 1.345 155 H CB 0.138 29.990 29.762 0.149 0.000 1.393 155 H HN -0.061 nan 8.280 nan 0.000 0.520 156 R N 0.325 120.894 120.500 0.116 0.000 2.081 156 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 156 R C 2.189 178.491 176.300 0.004 0.000 1.131 156 R CA 1.037 57.152 56.100 0.025 0.000 0.960 156 R CB -0.175 30.127 30.300 0.004 0.000 0.856 156 R HN 0.193 nan 8.270 nan 0.000 0.436 157 L N -0.316 120.924 121.223 0.028 0.000 2.044 157 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 157 L C 2.280 179.176 176.870 0.043 0.000 1.075 157 L CA 1.540 56.397 54.840 0.027 0.000 0.747 157 L CB -0.414 41.669 42.059 0.039 0.000 0.903 157 L HN 0.183 nan 8.230 nan 0.000 0.435 158 A N -0.667 122.201 122.820 0.079 0.000 1.865 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 158 A C 2.123 179.695 177.584 -0.020 0.000 1.191 158 A CA 1.844 53.925 52.037 0.073 0.000 0.623 158 A CB -0.885 18.138 19.000 0.038 0.000 0.826 158 A HN 0.323 nan 8.150 nan 0.000 0.444 159 L N -0.170 121.007 121.223 -0.077 0.000 2.017 159 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 159 L C 3.104 179.844 176.870 -0.217 0.000 1.073 159 L CA 2.657 57.350 54.840 -0.245 0.000 0.745 159 L CB -1.378 40.481 42.059 -0.334 0.000 0.894 159 L HN 0.551 nan 8.230 nan 0.000 0.432 160 K N -0.572 119.732 120.400 -0.159 0.000 2.209 160 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 160 K C 1.850 178.385 176.600 -0.108 0.000 1.048 160 K CA 1.685 57.873 56.287 -0.165 0.000 0.940 160 K CB -1.255 31.181 32.500 -0.106 0.000 0.729 160 K HN 0.626 nan 8.250 nan 0.000 0.451 161 N N -0.425 118.255 118.700 -0.034 0.000 2.171 161 N HA 0.018 4.758 4.740 -0.000 0.000 0.184 161 N C 1.852 177.386 175.510 0.040 0.000 1.021 161 N CA 1.148 54.217 53.050 0.031 0.000 0.854 161 N CB -0.163 38.389 38.487 0.107 0.000 0.994 161 N HN 0.350 nan 8.380 nan 0.000 0.426 162 I N 1.421 122.012 120.570 0.035 0.000 2.179 162 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 162 I C 2.479 178.570 176.117 -0.044 0.000 1.088 162 I CA 0.837 62.169 61.300 0.053 0.000 1.357 162 I CB -0.326 37.702 38.000 0.046 0.000 1.051 162 I HN 0.113 nan 8.210 nan 0.000 0.409 163 A N 0.534 123.219 122.820 -0.224 0.000 1.892 163 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 163 A C 2.502 179.951 177.584 -0.225 0.000 1.188 163 A CA 2.462 54.210 52.037 -0.482 0.000 0.631 163 A CB -1.158 17.246 19.000 -0.994 0.000 0.822 163 A HN 0.526 nan 8.150 nan 0.000 0.447 164 S N -1.220 114.402 115.700 -0.131 0.000 2.440 164 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 164 S C 1.746 176.381 174.600 0.058 0.000 1.010 164 S CA 1.654 59.837 58.200 -0.028 0.000 0.972 164 S CB -0.447 62.746 63.200 -0.011 0.000 0.774 164 S HN 0.344 nan 8.310 nan 0.000 0.501 165 M N 1.515 121.173 119.600 0.097 0.000 2.476 165 M HA 0.226 4.705 4.480 -0.000 0.000 0.262 165 M C 0.220 176.672 176.300 0.253 0.000 1.079 165 M CA 0.292 55.720 55.300 0.213 0.000 1.104 165 M CB -0.819 31.908 32.600 0.211 0.000 1.409 165 M HN 0.132 nan 8.290 nan 0.000 0.467 166 V N 1.674 121.699 119.914 0.186 0.000 2.368 166 V HA 0.312 4.432 4.120 -0.000 0.000 0.266 166 V C 0.825 177.021 176.094 0.170 0.000 1.045 166 V CA -0.617 61.810 62.300 0.211 0.000 0.899 166 V CB 0.130 32.123 31.823 0.284 0.000 1.006 166 V HN 0.386 nan 8.190 nan 0.000 0.470 167 R N 3.978 124.558 120.500 0.133 0.000 2.438 167 R HA 0.708 5.047 4.340 -0.000 0.000 0.287 167 R C 0.814 177.163 176.300 0.082 0.000 1.077 167 R CA 0.068 56.219 56.100 0.085 0.000 1.034 167 R CB -0.136 30.190 30.300 0.043 0.000 0.993 167 R HN 1.588 nan 8.270 nan 0.000 0.459 168 A N 0.907 123.770 122.820 0.071 0.000 2.570 168 A HA 0.350 4.670 4.320 -0.000 0.000 0.274 168 A C 1.833 179.444 177.584 0.045 0.000 0.943 168 A CA 1.469 53.541 52.037 0.057 0.000 0.983 168 A CB -0.972 18.055 19.000 0.044 0.000 0.802 168 A HN 2.713 nan 8.150 nan 0.000 0.456 169 G N 1.510 110.330 108.800 0.034 0.000 2.157 169 G HA2 0.079 4.039 3.960 -0.000 0.000 0.248 169 G HA3 0.079 4.039 3.960 -0.000 0.000 0.248 169 G C 0.965 175.877 174.900 0.019 0.000 0.979 169 G CA 0.605 45.720 45.100 0.026 0.000 0.650 169 G HN 2.141 nan 8.290 nan 0.000 0.529 170 G N -0.944 107.873 108.800 0.028 0.000 2.552 170 G HA2 0.736 4.696 3.960 -0.000 0.000 0.318 170 G HA3 0.736 4.696 3.960 -0.000 0.000 0.318 170 G C -0.200 174.693 174.900 -0.011 0.000 1.240 170 G CA -1.023 44.096 45.100 0.032 0.000 1.002 170 G HN 0.643 nan 8.290 nan 0.000 0.493 171 L N -0.165 121.056 121.223 -0.004 0.000 2.334 171 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 171 L C -0.902 176.004 176.870 0.061 0.000 1.014 171 L CA -0.910 53.904 54.840 -0.043 0.000 0.815 171 L CB 1.938 43.926 42.059 -0.119 0.000 1.268 171 L HN 0.287 nan 8.230 nan 0.000 0.428 172 L N 3.675 124.951 121.223 0.089 0.000 2.296 172 L HA 0.585 4.925 4.340 -0.000 0.000 0.286 172 L C -0.748 176.194 176.870 0.119 0.000 1.023 172 L CA -0.239 54.691 54.840 0.151 0.000 0.812 172 L CB 1.743 43.971 42.059 0.281 0.000 1.223 172 L HN 0.277 nan 8.230 nan 0.000 0.421 173 V N 7.167 127.164 119.914 0.139 0.000 2.376 173 V HA 0.567 4.687 4.120 -0.000 0.000 0.287 173 V C -0.324 175.914 176.094 0.240 0.000 1.015 173 V CA -0.434 61.986 62.300 0.200 0.000 0.834 173 V CB 1.281 33.223 31.823 0.199 0.000 1.001 173 V HN 0.746 nan 8.190 nan 0.000 0.428 174 I N 4.365 125.102 120.570 0.280 0.000 2.752 174 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 174 I C -1.781 174.589 176.117 0.421 0.000 1.219 174 I CA -0.270 61.205 61.300 0.292 0.000 1.030 174 I CB 2.647 40.753 38.000 0.177 0.000 1.259 174 I HN 0.803 nan 8.210 nan 0.000 0.423 175 D N 5.701 126.348 120.400 0.411 0.000 2.477 175 D HA 0.446 5.086 4.640 -0.000 0.000 0.234 175 D C -1.801 174.723 176.300 0.374 0.000 1.048 175 D CA -0.560 53.706 54.000 0.444 0.000 0.959 175 D CB 1.663 42.673 40.800 0.349 0.000 1.408 175 D HN 0.580 nan 8.370 nan 0.000 0.496 176 N N 0.182 119.083 118.700 0.335 0.000 2.287 176 N HA 0.221 4.961 4.740 -0.000 0.000 0.289 176 N C -0.319 175.225 175.510 0.058 0.000 1.066 176 N CA -0.763 52.389 53.050 0.171 0.000 0.841 176 N CB 1.948 40.415 38.487 -0.033 0.000 1.599 176 N HN 0.218 nan 8.380 nan 0.000 0.476 177 R N 0.719 121.085 120.500 -0.223 0.000 2.758 177 R HA -0.024 4.316 4.340 -0.000 0.000 0.263 177 R C 0.264 176.097 176.300 -0.779 0.000 1.010 177 R CA -0.066 55.517 56.100 -0.862 0.000 1.114 177 R CB -0.103 29.524 30.300 -1.122 0.000 0.985 177 R HN 0.660 nan 8.270 nan 0.000 0.439 178 N N 2.928 121.185 118.700 -0.738 0.000 2.498 178 N HA -0.087 4.653 4.740 -0.000 0.000 0.277 178 N C 0.253 175.560 175.510 -0.339 0.000 1.208 178 N CA 0.327 53.126 53.050 -0.419 0.000 1.029 178 N CB -0.046 38.127 38.487 -0.522 0.000 1.403 178 N HN 0.371 nan 8.380 nan 0.000 0.500 179 Y N 1.110 121.408 120.300 -0.004 0.000 2.439 179 Y HA -0.090 4.459 4.550 -0.000 0.000 0.292 179 Y C 1.622 177.526 175.900 0.007 0.000 1.130 179 Y CA 0.557 58.640 58.100 -0.028 0.000 1.254 179 Y CB 0.065 38.498 38.460 -0.044 0.000 1.000 179 Y HN 0.428 nan 8.280 nan 0.000 0.554 180 D N -1.192 119.322 120.400 0.191 0.000 2.103 180 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 180 D C 1.971 178.327 176.300 0.094 0.000 0.997 180 D CA 1.997 56.085 54.000 0.147 0.000 0.833 180 D CB -0.346 40.570 40.800 0.194 0.000 0.961 180 D HN 0.356 nan 8.370 nan 0.000 0.447 181 H N -0.251 118.810 119.070 -0.016 0.000 2.352 181 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 181 H C 1.970 177.253 175.328 -0.075 0.000 1.097 181 H CA 1.296 57.301 56.048 -0.072 0.000 1.311 181 H CB -0.193 29.478 29.762 -0.151 0.000 1.377 181 H HN 0.133 nan 8.280 nan 0.000 0.504 182 I N -0.618 119.943 120.570 -0.015 0.000 2.142 182 I HA -0.272 3.897 4.170 -0.000 0.000 0.240 182 I C 1.813 177.895 176.117 -0.059 0.000 1.078 182 I CA 0.696 61.970 61.300 -0.043 0.000 1.343 182 I CB -0.203 37.803 38.000 0.011 0.000 1.046 182 I HN 0.256 nan 8.210 nan 0.000 0.405 183 L N 0.602 121.820 121.223 -0.009 0.000 2.042 183 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 183 L C 2.836 179.663 176.870 -0.073 0.000 1.076 183 L CA 2.378 57.200 54.840 -0.030 0.000 0.749 183 L CB -1.560 40.495 42.059 -0.007 0.000 0.893 183 L HN 0.402 nan 8.230 nan 0.000 0.432 184 S N -1.849 113.786 115.700 -0.109 0.000 2.428 184 S HA -0.116 4.354 4.470 -0.000 0.000 0.230 184 S C 1.827 176.319 174.600 -0.180 0.000 1.014 184 S CA 1.276 59.398 58.200 -0.131 0.000 0.957 184 S CB -0.518 62.609 63.200 -0.122 0.000 0.784 184 S HN 0.591 nan 8.310 nan 0.000 0.499 185 T N -3.304 111.091 114.554 -0.264 0.000 3.037 185 T HA 0.454 4.804 4.350 -0.000 0.000 0.251 185 T C 1.674 176.290 174.700 -0.140 0.000 1.079 185 T CA 0.692 62.653 62.100 -0.231 0.000 1.067 185 T CB -0.448 68.225 68.868 -0.325 0.000 0.948 185 T HN 1.236 nan 8.240 nan 0.000 0.496 186 G N 0.561 109.289 108.800 -0.120 0.000 2.160 186 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 186 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 186 G C 0.086 174.941 174.900 -0.076 0.000 1.008 186 G CA -0.042 45.009 45.100 -0.082 0.000 0.724 186 G HN 0.776 nan 8.290 nan 0.000 0.514 187 C N -0.038 119.211 119.300 -0.085 0.000 2.609 187 C HA 0.825 5.285 4.460 -0.000 0.000 0.313 187 C C 0.560 175.507 174.990 -0.072 0.000 1.175 187 C CA -0.074 58.899 59.018 -0.075 0.000 1.434 187 C CB 1.735 29.433 27.740 -0.069 0.000 2.005 187 C HN 1.275 nan 8.230 nan 0.000 0.471 188 A N 4.625 127.395 122.820 -0.083 0.000 2.654 188 A HA 0.671 4.990 4.320 -0.000 0.000 0.345 188 A C -2.541 174.984 177.584 -0.097 0.000 1.368 188 A CA -0.900 51.076 52.037 -0.102 0.000 0.895 188 A CB -0.244 18.690 19.000 -0.109 0.000 1.143 188 A HN 0.682 nan 8.150 nan 0.000 0.490 189 P HA 0.413 nan 4.420 nan 0.000 0.277 189 P C -2.648 174.648 177.300 -0.007 0.000 1.240 189 P CA -1.356 61.715 63.100 -0.048 0.000 0.798 189 P CB 0.377 32.056 31.700 -0.035 0.000 0.979 190 P HA 0.137 nan 4.420 nan 0.000 0.274 190 P C 0.675 178.035 177.300 0.100 0.000 1.256 190 P CA 0.245 63.419 63.100 0.123 0.000 0.795 190 P CB 0.140 31.930 31.700 0.151 0.000 1.038 191 G N 0.369 109.251 108.800 0.136 0.000 2.179 191 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 191 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 191 G C 0.811 175.758 174.900 0.079 0.000 0.977 191 G CA 0.381 45.542 45.100 0.102 0.000 0.641 191 G HN 0.502 nan 8.290 nan 0.000 0.533 192 K N 0.545 120.998 120.400 0.088 0.000 2.374 192 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 192 K C 0.883 177.577 176.600 0.157 0.000 1.023 192 K CA -0.354 55.970 56.287 0.063 0.000 1.103 192 K CB 0.024 32.518 32.500 -0.010 0.000 0.848 192 K HN 0.400 nan 8.250 nan 0.000 0.528 193 N N 1.718 120.524 118.700 0.175 0.000 2.440 193 N HA -0.066 4.674 4.740 -0.000 0.000 0.265 193 N C 0.856 176.320 175.510 -0.076 0.000 1.239 193 N CA 0.239 53.368 53.050 0.131 0.000 0.909 193 N CB 0.553 39.149 38.487 0.181 0.000 1.066 193 N HN 0.191 nan 8.380 nan 0.000 0.474 194 I N 1.491 121.815 120.570 -0.410 0.000 3.251 194 I HA -0.028 4.142 4.170 -0.000 0.000 0.277 194 I C 0.525 176.318 176.117 -0.539 0.000 1.268 194 I CA 0.450 61.431 61.300 -0.532 0.000 1.449 194 I CB -0.163 37.319 38.000 -0.863 0.000 1.083 194 I HN 0.332 nan 8.210 nan 0.000 0.464 195 Y N 0.560 120.671 120.300 -0.314 0.000 2.301 195 Y HA 0.250 4.800 4.550 -0.000 0.000 0.295 195 Y C 0.267 175.820 175.900 -0.578 0.000 1.126 195 Y CA 0.302 58.062 58.100 -0.568 0.000 1.154 195 Y CB -0.254 37.777 38.460 -0.716 0.000 1.075 195 Y HN 0.011 nan 8.280 nan 0.000 0.534 196 Y N 0.394 120.756 120.300 0.103 0.000 2.406 196 Y HA 0.362 4.912 4.550 -0.000 0.000 0.340 196 Y C -0.162 175.767 175.900 0.049 0.000 0.975 196 Y CA -1.767 56.384 58.100 0.086 0.000 1.056 196 Y CB 1.509 40.006 38.460 0.061 0.000 1.210 196 Y HN -0.323 nan 8.280 nan 0.000 0.448 197 K N 2.481 122.978 120.400 0.162 0.000 2.185 197 K HA 0.462 4.782 4.320 -0.000 0.000 0.269 197 K C -0.432 176.232 176.600 0.108 0.000 0.987 197 K CA -0.217 56.136 56.287 0.110 0.000 0.865 197 K CB 1.635 34.178 32.500 0.072 0.000 1.090 197 K HN 0.716 nan 8.250 nan 0.000 0.450 198 S N 2.370 118.128 115.700 0.096 0.000 2.586 198 S HA 0.117 4.587 4.470 -0.000 0.000 0.274 198 S C 0.165 174.807 174.600 0.071 0.000 1.281 198 S CA -0.490 57.757 58.200 0.078 0.000 1.035 198 S CB 0.747 64.005 63.200 0.097 0.000 0.962 198 S HN 0.690 nan 8.310 nan 0.000 0.512 199 D N 3.467 123.902 120.400 0.057 0.000 2.463 199 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 199 D C -0.294 176.041 176.300 0.057 0.000 1.174 199 D CA -0.357 53.675 54.000 0.053 0.000 0.829 199 D CB -0.204 40.620 40.800 0.041 0.000 0.993 199 D HN 0.263 nan 8.370 nan 0.000 0.497 200 L N 1.586 122.853 121.223 0.074 0.000 2.275 200 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 200 L C -0.060 176.873 176.870 0.105 0.000 1.046 200 L CA -0.289 54.604 54.840 0.089 0.000 0.805 200 L CB 1.381 43.506 42.059 0.111 0.000 1.193 200 L HN -0.098 nan 8.230 nan 0.000 0.426 201 T N 4.800 119.410 114.554 0.093 0.000 2.870 201 T HA 0.407 4.757 4.350 -0.000 0.000 0.300 201 T C -0.137 174.633 174.700 0.117 0.000 0.989 201 T CA -0.359 61.796 62.100 0.091 0.000 1.139 201 T CB 0.276 69.185 68.868 0.069 0.000 0.920 201 T HN 0.442 nan 8.240 nan 0.000 0.537 202 K N 2.110 122.585 120.400 0.124 0.000 2.477 202 K HA 0.535 4.855 4.320 -0.000 0.000 0.255 202 K C -1.395 175.255 176.600 0.084 0.000 0.952 202 K CA -1.106 55.266 56.287 0.143 0.000 0.826 202 K CB 2.051 34.700 32.500 0.249 0.000 1.331 202 K HN 0.412 nan 8.250 nan 0.000 0.437 203 D N 1.048 121.476 120.400 0.047 0.000 2.342 203 D HA 0.473 5.113 4.640 -0.000 0.000 0.243 203 D C -1.103 175.132 176.300 -0.107 0.000 1.019 203 D CA -0.447 53.540 54.000 -0.021 0.000 0.864 203 D CB 2.475 43.260 40.800 -0.025 0.000 1.315 203 D HN 0.077 nan 8.370 nan 0.000 0.468 204 V N 1.404 121.210 119.914 -0.179 0.000 2.588 204 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 204 V C 0.145 176.093 176.094 -0.244 0.000 1.042 204 V CA -0.633 61.454 62.300 -0.356 0.000 0.877 204 V CB 2.174 33.729 31.823 -0.447 0.000 0.996 204 V HN 0.477 nan 8.190 nan 0.000 0.425 205 T N 3.238 117.643 114.554 -0.247 0.000 2.767 205 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 205 T C 0.114 174.715 174.700 -0.164 0.000 0.963 205 T CA -0.102 61.900 62.100 -0.163 0.000 1.019 205 T CB 0.886 69.680 68.868 -0.125 0.000 0.923 205 T HN 0.740 nan 8.240 nan 0.000 0.468 206 T N 3.379 117.861 114.554 -0.120 0.000 2.749 206 T HA 0.434 4.783 4.350 -0.000 0.000 0.287 206 T C -0.059 174.603 174.700 -0.063 0.000 0.970 206 T CA -0.596 61.449 62.100 -0.092 0.000 0.980 206 T CB 0.813 69.632 68.868 -0.082 0.000 0.924 206 T HN 0.412 nan 8.240 nan 0.000 0.456 207 S N 2.532 118.205 115.700 -0.046 0.000 2.530 207 S HA 0.507 4.977 4.470 -0.000 0.000 0.322 207 S C -0.160 174.423 174.600 -0.028 0.000 1.085 207 S CA -0.733 57.446 58.200 -0.035 0.000 1.096 207 S CB 1.073 64.254 63.200 -0.031 0.000 0.988 207 S HN 0.506 nan 8.310 nan 0.000 0.466 208 V N 4.397 124.290 119.914 -0.034 0.000 2.398 208 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 208 V C -0.471 175.603 176.094 -0.033 0.000 1.026 208 V CA -0.729 61.547 62.300 -0.041 0.000 0.868 208 V CB 1.318 33.114 31.823 -0.046 0.000 0.982 208 V HN 0.696 nan 8.190 nan 0.000 0.443 209 L N 7.214 128.418 121.223 -0.032 0.000 2.280 209 L HA 0.621 4.961 4.340 -0.000 0.000 0.287 209 L C -0.500 176.368 176.870 -0.002 0.000 1.023 209 L CA 0.195 55.031 54.840 -0.007 0.000 0.819 209 L CB 0.963 43.037 42.059 0.024 0.000 1.212 209 L HN 0.537 nan 8.230 nan 0.000 0.420 210 I N 5.767 126.331 120.570 -0.011 0.000 2.339 210 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 210 I C -0.580 175.525 176.117 -0.019 0.000 0.994 210 I CA -0.692 60.601 61.300 -0.012 0.000 1.191 210 I CB 1.596 39.583 38.000 -0.022 0.000 1.343 210 I HN 0.179 nan 8.210 nan 0.000 0.458 211 V N 6.483 126.380 119.914 -0.029 0.000 2.347 211 V HA 0.285 4.405 4.120 -0.000 0.000 0.280 211 V C 0.191 176.252 176.094 -0.056 0.000 1.021 211 V CA -0.645 61.609 62.300 -0.076 0.000 0.847 211 V CB 0.999 32.703 31.823 -0.199 0.000 0.990 211 V HN 0.870 nan 8.190 nan 0.000 0.444 212 N N 4.559 123.232 118.700 -0.045 0.000 2.725 212 N HA -0.208 4.532 4.740 -0.000 0.000 0.251 212 N C 0.697 176.196 175.510 -0.018 0.000 1.031 212 N CA 1.101 54.133 53.050 -0.031 0.000 0.720 212 N CB -1.098 37.367 38.487 -0.036 0.000 0.930 212 N HN 0.877 nan 8.380 nan 0.000 0.543 213 N N -1.744 116.946 118.700 -0.016 0.000 2.800 213 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 213 N C -0.353 175.156 175.510 -0.001 0.000 1.078 213 N CA 1.852 54.897 53.050 -0.008 0.000 0.804 213 N CB -0.518 37.966 38.487 -0.005 0.000 1.135 213 N HN 0.831 nan 8.380 nan 0.000 0.565 214 K N -0.222 120.179 120.400 0.002 0.000 2.463 214 K HA 0.724 5.044 4.320 -0.000 0.000 0.255 214 K C -0.306 176.297 176.600 0.005 0.000 0.942 214 K CA -0.216 56.080 56.287 0.016 0.000 0.814 214 K CB 1.165 33.691 32.500 0.044 0.000 1.122 214 K HN 0.125 nan 8.250 nan 0.000 0.425 215 A N 2.911 125.711 122.820 -0.035 0.000 2.561 215 A HA 0.061 4.380 4.320 -0.000 0.000 0.234 215 A C 0.119 177.618 177.584 -0.141 0.000 1.055 215 A CA 0.567 52.548 52.037 -0.094 0.000 0.756 215 A CB 0.006 18.917 19.000 -0.147 0.000 0.986 215 A HN 1.049 nan 8.150 nan 0.000 0.505 216 H N 0.641 119.551 119.070 -0.267 0.000 3.734 216 H HA 0.509 5.065 4.556 -0.000 0.000 0.253 216 H C -0.213 174.940 175.328 -0.291 0.000 1.072 216 H CA 0.649 56.540 56.048 -0.261 0.000 1.147 216 H CB 0.340 30.056 29.762 -0.076 0.000 1.495 216 H HN 0.692 nan 8.280 nan 0.000 0.588 217 M N 0.836 120.270 119.600 -0.277 0.000 2.523 217 M HA 0.424 4.904 4.480 -0.000 0.000 0.287 217 M C -2.185 174.026 176.300 -0.148 0.000 1.160 217 M CA -0.753 54.404 55.300 -0.239 0.000 0.902 217 M CB 1.947 34.482 32.600 -0.109 0.000 1.752 217 M HN -0.128 nan 8.290 nan 0.000 0.504 218 V N 2.677 122.539 119.914 -0.087 0.000 2.483 218 V HA 0.610 4.730 4.120 -0.000 0.000 0.297 218 V C -0.691 175.485 176.094 0.136 0.000 1.027 218 V CA -0.348 61.958 62.300 0.010 0.000 0.855 218 V CB 2.151 33.985 31.823 0.018 0.000 0.995 218 V HN 0.915 nan 8.190 nan 0.000 0.424 219 T N 6.594 121.198 114.554 0.084 0.000 2.792 219 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 219 T C -0.854 173.880 174.700 0.057 0.000 0.990 219 T CA -0.430 61.722 62.100 0.087 0.000 0.960 219 T CB 1.153 70.034 68.868 0.021 0.000 0.939 219 T HN 0.156 nan 8.240 nan 0.000 0.439 220 L N 3.697 124.978 121.223 0.096 0.000 2.305 220 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 220 L C 0.035 176.801 176.870 -0.173 0.000 1.013 220 L CA -0.457 54.338 54.840 -0.076 0.000 0.819 220 L CB 1.373 43.423 42.059 -0.015 0.000 1.227 220 L HN 0.634 nan 8.230 nan 0.000 0.417 221 D N 3.889 124.131 120.400 -0.264 0.000 2.412 221 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 221 D C -0.670 175.398 176.300 -0.388 0.000 1.093 221 D CA -0.142 53.715 54.000 -0.239 0.000 0.850 221 D CB 0.902 41.617 40.800 -0.142 0.000 1.046 221 D HN 0.262 nan 8.370 nan 0.000 0.507 222 Y N 0.869 120.871 120.300 -0.497 0.000 2.304 222 Y HA 0.181 4.731 4.550 -0.000 0.000 0.328 222 Y C 1.059 176.732 175.900 -0.378 0.000 1.123 222 Y CA -0.011 57.744 58.100 -0.576 0.000 1.218 222 Y CB 1.424 39.116 38.460 -1.280 0.000 1.207 222 Y HN 0.036 nan 8.280 nan 0.000 0.495 223 T N 4.329 118.855 114.554 -0.046 0.000 2.786 223 T HA 0.532 4.882 4.350 -0.000 0.000 0.283 223 T C -0.444 174.313 174.700 0.095 0.000 0.992 223 T CA -0.722 61.392 62.100 0.024 0.000 0.954 223 T CB 0.577 69.448 68.868 0.005 0.000 0.934 223 T HN 0.534 nan 8.240 nan 0.000 0.440 237 L N 2.080 123.338 121.223 0.058 0.000 2.349 237 L HA 0.932 5.272 4.340 -0.000 0.000 0.278 237 L C 0.169 177.085 176.870 0.076 0.000 0.996 237 L CA 0.396 55.275 54.840 0.065 0.000 0.825 237 L CB 1.592 43.681 42.059 0.050 0.000 1.243 237 L HN 1.043 nan 8.230 nan 0.000 0.412 238 S N 2.492 118.253 115.700 0.103 0.000 2.570 238 S HA 0.873 5.343 4.470 -0.000 0.000 0.270 238 S C -0.750 173.946 174.600 0.160 0.000 1.149 238 S CA -0.287 57.984 58.200 0.120 0.000 0.837 238 S CB 1.076 64.352 63.200 0.126 0.000 1.124 238 S HN 0.578 nan 8.310 nan 0.000 0.465 239 K N 1.071 121.559 120.400 0.147 0.000 2.206 239 K HA 0.876 5.195 4.320 -0.000 0.000 0.264 239 K C -0.656 176.086 176.600 0.237 0.000 0.967 239 K CA -0.539 55.822 56.287 0.122 0.000 0.844 239 K CB 0.191 32.722 32.500 0.052 0.000 1.099 239 K HN 1.532 nan 8.250 nan 0.000 0.441 240 F N -0.906 119.102 119.950 0.097 0.000 2.620 240 F HA 0.815 5.342 4.527 -0.000 0.000 0.320 240 F C -0.208 175.658 175.800 0.110 0.000 1.069 240 F CA -1.695 56.357 58.000 0.087 0.000 0.953 240 F CB 1.925 40.991 39.000 0.111 0.000 1.322 240 F HN 0.605 nan 8.300 nan 0.000 0.479 241 R N 2.246 122.865 120.500 0.199 0.000 2.670 241 R HA 0.876 5.216 4.340 -0.000 0.000 0.289 241 R C -2.268 174.130 176.300 0.163 0.000 0.965 241 R CA -0.578 55.581 56.100 0.098 0.000 0.899 241 R CB 1.679 31.995 30.300 0.026 0.000 1.173 241 R HN 0.969 nan 8.270 nan 0.000 0.456 242 L N 1.883 123.203 121.223 0.162 0.000 2.466 242 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 242 L C -0.921 175.944 176.870 -0.009 0.000 0.973 242 L CA -0.831 54.066 54.840 0.095 0.000 0.826 242 L CB 2.871 45.096 42.059 0.277 0.000 1.372 242 L HN 0.717 nan 8.230 nan 0.000 0.409 243 S N 0.276 115.805 115.700 -0.286 0.000 2.570 243 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 243 S C -1.794 172.539 174.600 -0.445 0.000 1.099 243 S CA -0.479 57.603 58.200 -0.196 0.000 0.913 243 S CB 1.884 65.031 63.200 -0.088 0.000 1.085 243 S HN 0.371 nan 8.310 nan 0.000 0.480 244 Y N 0.290 120.626 120.300 0.062 0.000 2.544 244 Y HA 0.391 4.941 4.550 -0.000 0.000 0.342 244 Y C -1.071 174.740 175.900 -0.149 0.000 1.062 244 Y CA -0.933 57.188 58.100 0.034 0.000 1.023 244 Y CB 1.128 39.638 38.460 0.083 0.000 1.308 244 Y HN 0.709 nan 8.280 nan 0.000 0.457 245 Y N 5.452 125.653 120.300 -0.164 0.000 2.336 245 Y HA 0.386 4.935 4.550 -0.000 0.000 0.335 245 Y C -2.231 173.212 175.900 -0.761 0.000 1.046 245 Y CA -2.638 55.202 58.100 -0.433 0.000 1.198 245 Y CB 1.341 39.523 38.460 -0.462 0.000 1.182 245 Y HN 0.255 nan 8.280 nan 0.000 0.502 246 P HA 0.013 nan 4.420 nan 0.000 0.249 246 P C -1.048 175.815 177.300 -0.728 0.000 1.737 246 P CA 0.317 62.636 63.100 -1.302 0.000 1.128 246 P CB -0.278 30.931 31.700 -0.817 0.000 1.942 247 H N 1.340 120.255 119.070 -0.258 0.000 2.955 247 H HA 0.076 4.632 4.556 -0.000 0.000 0.290 247 H C 0.583 176.010 175.328 0.165 0.000 1.047 247 H CA -0.020 56.076 56.048 0.080 0.000 1.484 247 H CB 0.273 29.948 29.762 -0.146 0.000 1.501 247 H HN 0.325 nan 8.280 nan 0.000 0.521 248 C N 4.351 123.816 119.300 0.274 0.000 2.539 248 C HA -0.030 4.430 4.460 -0.000 0.000 0.392 248 C C 2.354 177.468 174.990 0.206 0.000 1.269 248 C CA -0.646 58.503 59.018 0.218 0.000 2.250 248 C CB 0.260 28.090 27.740 0.150 0.000 2.584 248 C HN 0.837 nan 8.230 nan 0.000 0.589 249 L N 4.028 125.305 121.223 0.090 0.000 1.990 249 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 249 L C 2.465 179.352 176.870 0.029 0.000 1.072 249 L CA 2.748 57.549 54.840 -0.065 0.000 0.755 249 L CB -0.880 40.834 42.059 -0.576 0.000 0.889 249 L HN 0.827 nan 8.230 nan 0.000 0.432 250 A N -1.340 121.495 122.820 0.025 0.000 1.873 250 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 250 A C 2.555 180.177 177.584 0.064 0.000 1.193 250 A CA 2.513 54.574 52.037 0.039 0.000 0.629 250 A CB -1.424 17.601 19.000 0.042 0.000 0.826 250 A HN 0.612 nan 8.150 nan 0.000 0.447 251 S N -1.832 113.938 115.700 0.116 0.000 2.368 251 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 251 S C 1.821 176.520 174.600 0.165 0.000 1.030 251 S CA 1.628 59.917 58.200 0.148 0.000 0.999 251 S CB -0.529 62.798 63.200 0.211 0.000 0.844 251 S HN 0.492 nan 8.310 nan 0.000 0.459 252 F N 2.591 122.552 119.950 0.018 0.000 2.102 252 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 252 F C 2.489 178.154 175.800 -0.226 0.000 1.105 252 F CA 1.983 59.913 58.000 -0.118 0.000 1.239 252 F CB -1.284 37.652 39.000 -0.106 0.000 0.991 252 F HN 0.206 nan 8.300 nan 0.000 0.474 253 T N 0.001 114.479 114.554 -0.127 0.000 2.620 253 T HA -0.310 4.040 4.350 -0.000 0.000 0.267 253 T C 1.823 176.341 174.700 -0.303 0.000 1.044 253 T CA 2.112 64.062 62.100 -0.250 0.000 1.161 253 T CB -0.521 68.298 68.868 -0.081 0.000 0.862 253 T HN 0.353 nan 8.240 nan 0.000 0.438 254 E N 0.092 120.193 120.200 -0.165 0.000 2.085 254 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 254 E C 2.151 178.658 176.600 -0.155 0.000 0.994 254 E CA 0.750 57.072 56.400 -0.130 0.000 0.801 254 E CB -0.195 29.474 29.700 -0.052 0.000 0.743 254 E HN 0.170 nan 8.360 nan 0.000 0.453 255 L N 0.444 121.553 121.223 -0.189 0.000 2.042 255 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 255 L C 2.140 178.818 176.870 -0.320 0.000 1.076 255 L CA 1.526 56.233 54.840 -0.223 0.000 0.749 255 L CB -0.681 41.236 42.059 -0.236 0.000 0.893 255 L HN 0.194 nan 8.230 nan 0.000 0.432 256 L N -1.418 119.524 121.223 -0.469 0.000 1.994 256 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 256 L C 2.689 179.517 176.870 -0.070 0.000 1.071 256 L CA 1.055 55.679 54.840 -0.359 0.000 0.745 256 L CB -0.686 41.096 42.059 -0.462 0.000 0.892 256 L HN 0.340 nan 8.230 nan 0.000 0.431 257 Q N 0.140 119.866 119.800 -0.123 0.000 2.029 257 Q HA -0.291 4.049 4.340 -0.000 0.000 0.209 257 Q C 2.394 178.414 176.000 0.033 0.000 0.999 257 Q CA 2.035 57.822 55.803 -0.028 0.000 0.857 257 Q CB -0.660 28.018 28.738 -0.101 0.000 0.926 257 Q HN 0.583 nan 8.270 nan 0.000 0.415 258 A N 1.373 124.168 122.820 -0.042 0.000 1.986 258 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 258 A C 2.370 179.922 177.584 -0.054 0.000 1.171 258 A CA 1.853 53.867 52.037 -0.039 0.000 0.640 258 A CB -0.686 18.280 19.000 -0.055 0.000 0.811 258 A HN 0.435 nan 8.150 nan 0.000 0.451 259 A N -1.847 120.908 122.820 -0.108 0.000 2.070 259 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 259 A C 1.675 179.062 177.584 -0.329 0.000 1.159 259 A CA 1.244 53.134 52.037 -0.244 0.000 0.656 259 A CB -0.563 18.212 19.000 -0.376 0.000 0.800 259 A HN 0.513 nan 8.150 nan 0.000 0.453 260 F N -1.231 118.680 119.950 -0.065 0.000 2.721 260 F HA 0.344 4.871 4.527 -0.000 0.000 0.301 260 F C 1.754 177.537 175.800 -0.028 0.000 1.096 260 F CA 0.593 58.571 58.000 -0.038 0.000 1.308 260 F CB 0.362 39.342 39.000 -0.033 0.000 1.086 260 F HN 0.327 nan 8.300 nan 0.000 0.587 261 G N 0.475 109.338 108.800 0.105 0.000 2.176 261 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.252 261 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.252 261 G C 1.276 176.215 174.900 0.065 0.000 1.024 261 G CA 0.179 45.316 45.100 0.062 0.000 0.755 261 G HN 1.070 nan 8.290 nan 0.000 0.507 262 G N -1.861 106.985 108.800 0.078 0.000 2.186 262 G HA2 0.169 4.129 3.960 -0.000 0.000 0.266 262 G HA3 0.169 4.129 3.960 -0.000 0.000 0.266 262 G C 0.691 175.613 174.900 0.036 0.000 0.982 262 G CA 1.912 47.037 45.100 0.042 0.000 0.670 262 G HN 2.216 nan 8.290 nan 0.000 0.533 263 K N -0.539 119.902 120.400 0.069 0.000 2.333 263 K HA 0.654 4.974 4.320 -0.000 0.000 0.241 263 K C 0.528 177.125 176.600 -0.004 0.000 1.193 263 K CA 0.432 56.746 56.287 0.045 0.000 1.142 263 K CB -0.723 31.819 32.500 0.069 0.000 1.731 263 K HN 2.008 nan 8.250 nan 0.000 0.344 264 C N -2.794 116.457 119.300 -0.082 0.000 3.283 264 C HA 0.881 5.341 4.460 -0.000 0.000 0.359 264 C C -0.294 174.620 174.990 -0.127 0.000 1.160 264 C CA -0.271 58.608 59.018 -0.233 0.000 1.232 264 C CB 0.873 28.284 27.740 -0.547 0.000 1.571 264 C HN 1.082 nan 8.230 nan 0.000 0.522 265 Q N 1.127 120.855 119.800 -0.119 0.000 2.226 265 Q HA 0.787 5.127 4.340 -0.000 0.000 0.256 265 Q C -0.700 175.290 176.000 -0.016 0.000 0.962 265 Q CA -0.273 55.509 55.803 -0.036 0.000 0.887 265 Q CB 1.267 29.994 28.738 -0.018 0.000 1.282 265 Q HN 1.370 nan 8.270 nan 0.000 0.449 266 H N 0.761 119.797 119.070 -0.055 0.000 3.096 266 H HA 0.563 5.119 4.556 -0.000 0.000 0.335 266 H C -1.405 173.942 175.328 0.032 0.000 0.990 266 H CA 0.231 56.264 56.048 -0.025 0.000 1.393 266 H CB 1.398 31.146 29.762 -0.024 0.000 1.742 266 H HN 0.882 nan 8.280 nan 0.000 0.501 267 S N 3.262 118.776 115.700 -0.310 0.000 2.638 267 S HA 0.716 5.186 4.470 -0.000 0.000 0.302 267 S C -0.786 173.665 174.600 -0.248 0.000 1.096 267 S CA -0.809 57.307 58.200 -0.140 0.000 0.953 267 S CB 2.437 65.636 63.200 -0.002 0.000 1.107 267 S HN 0.255 nan 8.310 nan 0.000 0.503 268 V N 1.908 121.799 119.914 -0.038 0.000 2.487 268 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 268 V C -1.075 175.067 176.094 0.080 0.000 1.028 268 V CA -0.686 61.584 62.300 -0.050 0.000 0.860 268 V CB 1.139 32.977 31.823 0.025 0.000 0.991 268 V HN 0.747 nan 8.190 nan 0.000 0.427 269 L N 3.455 124.699 121.223 0.034 0.000 2.344 269 L HA 0.860 5.200 4.340 -0.000 0.000 0.272 269 L C 0.701 177.597 176.870 0.043 0.000 1.035 269 L CA -0.080 54.797 54.840 0.062 0.000 0.807 269 L CB 1.637 43.687 42.059 -0.016 0.000 1.237 269 L HN 0.769 nan 8.230 nan 0.000 0.442 270 G N 0.070 108.901 108.800 0.052 0.000 2.574 270 G HA2 0.480 4.440 3.960 -0.000 0.000 0.306 270 G HA3 0.480 4.440 3.960 -0.000 0.000 0.306 270 G C -0.761 174.028 174.900 -0.185 0.000 1.334 270 G CA -0.348 44.697 45.100 -0.092 0.000 0.954 270 G HN 0.672 nan 8.290 nan 0.000 0.500 271 D N 1.784 121.923 120.400 -0.434 0.000 2.697 271 D HA -0.241 4.399 4.640 -0.000 0.000 0.235 271 D C 0.850 176.734 176.300 -0.693 0.000 1.167 271 D CA 1.591 55.168 54.000 -0.706 0.000 0.656 271 D CB -1.467 39.139 40.800 -0.323 0.000 1.025 271 D HN 0.769 nan 8.370 nan 0.000 0.419 272 F N -5.394 114.305 119.950 -0.419 0.000 2.748 272 F HA -0.322 4.204 4.527 -0.000 0.000 0.370 272 F C 1.371 177.021 175.800 -0.251 0.000 0.620 272 F CA 1.199 58.861 58.000 -0.564 0.000 1.233 272 F CB -1.701 36.983 39.000 -0.526 0.000 1.708 272 F HN 0.385 nan 8.300 nan 0.000 0.298 273 K N 0.211 120.598 120.400 -0.021 0.000 2.259 273 K HA 0.750 5.070 4.320 -0.000 0.000 0.249 273 K C -2.746 173.899 176.600 0.075 0.000 0.942 273 K CA -2.032 54.276 56.287 0.034 0.000 0.816 273 K CB 0.683 33.173 32.500 -0.016 0.000 1.155 273 K HN -0.202 nan 8.250 nan 0.000 0.428 274 P HA -0.018 nan 4.420 nan 0.000 0.264 274 P C -1.185 176.207 177.300 0.155 0.000 1.179 274 P CA 0.310 63.480 63.100 0.116 0.000 0.763 274 P CB 0.018 31.765 31.700 0.078 0.000 0.806 275 Y N 3.161 123.503 120.300 0.070 0.000 2.335 275 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 275 Y C -0.236 175.718 175.900 0.090 0.000 0.977 275 Y CA -0.563 57.601 58.100 0.106 0.000 1.114 275 Y CB 1.438 40.004 38.460 0.176 0.000 1.182 275 Y HN 0.167 nan 8.280 nan 0.000 0.463 276 K N 8.245 128.237 120.400 -0.681 0.000 2.413 276 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 276 K C -2.826 173.373 176.600 -0.668 0.000 0.946 276 K CA -2.008 53.992 56.287 -0.479 0.000 0.823 276 K CB 1.812 34.180 32.500 -0.220 0.000 1.109 276 K HN 0.466 nan 8.250 nan 0.000 0.427 277 P HA -0.068 nan 4.420 nan 0.000 0.262 277 P C 0.679 177.906 177.300 -0.122 0.000 1.182 277 P CA 1.023 64.016 63.100 -0.178 0.000 0.761 277 P CB 0.533 32.227 31.700 -0.010 0.000 0.795 278 G N 1.644 110.413 108.800 -0.052 0.000 2.199 278 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 278 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 278 G C 0.281 175.162 174.900 -0.031 0.000 0.982 278 G CA 0.207 45.296 45.100 -0.019 0.000 0.632 278 G HN 0.768 nan 8.290 nan 0.000 0.529 279 Q N 0.483 120.231 119.800 -0.087 0.000 2.479 279 Q HA 0.376 4.716 4.340 -0.000 0.000 0.267 279 Q C 1.550 177.566 176.000 0.027 0.000 1.071 279 Q CA 1.176 56.955 55.803 -0.041 0.000 0.935 279 Q CB 0.514 29.207 28.738 -0.074 0.000 1.295 279 Q HN 0.727 nan 8.270 nan 0.000 0.476 280 T N 0.133 114.716 114.554 0.048 0.000 2.896 280 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 280 T C 0.538 175.285 174.700 0.079 0.000 1.050 280 T CA 0.417 62.551 62.100 0.056 0.000 1.140 280 T CB -0.310 68.585 68.868 0.046 0.000 0.877 280 T HN 0.581 nan 8.240 nan 0.000 0.457 281 Y N 2.267 122.561 120.300 -0.010 0.000 2.496 281 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 281 Y C -0.326 175.565 175.900 -0.015 0.000 1.080 281 Y CA -1.480 56.605 58.100 -0.024 0.000 1.355 281 Y CB -0.028 38.413 38.460 -0.031 0.000 1.193 281 Y HN 0.188 nan 8.280 nan 0.000 0.523 282 I N 10.238 130.378 120.570 -0.718 0.000 2.297 282 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 282 I C -2.009 173.510 176.117 -0.998 0.000 1.033 282 I CA -2.112 58.812 61.300 -0.628 0.000 1.253 282 I CB 0.736 38.464 38.000 -0.453 0.000 1.396 282 I HN 0.547 nan 8.210 nan 0.000 0.476 283 P HA 0.141 nan 4.420 nan 0.000 0.274 283 P C 0.230 177.107 177.300 -0.706 0.000 1.231 283 P CA -0.416 62.282 63.100 -0.669 0.000 0.790 283 P CB 1.283 32.638 31.700 -0.575 0.000 0.951 284 C N 0.159 119.141 119.300 -0.529 0.000 2.485 284 C HA 0.078 4.537 4.460 -0.000 0.000 0.278 284 C C 0.583 175.103 174.990 -0.782 0.000 1.356 284 C CA 0.753 59.441 59.018 -0.550 0.000 1.747 284 C CB -1.202 26.359 27.740 -0.297 0.000 2.001 284 C HN 0.490 nan 8.230 nan 0.000 0.501 285 Y N -1.765 118.184 120.300 -0.585 0.000 2.492 285 Y HA 0.549 5.099 4.550 -0.000 0.000 0.346 285 Y C -0.422 175.113 175.900 -0.609 0.000 0.997 285 Y CA -1.182 56.617 58.100 -0.501 0.000 1.025 285 Y CB 0.639 38.884 38.460 -0.359 0.000 1.263 285 Y HN -0.077 nan 8.280 nan 0.000 0.454 286 F N 3.389 123.274 119.950 -0.107 0.000 2.408 286 F HA 0.569 5.096 4.527 -0.000 0.000 0.344 286 F C -0.168 175.590 175.800 -0.071 0.000 1.112 286 F CA -0.855 57.037 58.000 -0.180 0.000 1.096 286 F CB 0.798 39.678 39.000 -0.199 0.000 1.129 286 F HN 0.182 nan 8.300 nan 0.000 0.486 287 I N 3.951 124.535 120.570 0.023 0.000 2.410 287 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 287 I C -0.564 175.562 176.117 0.014 0.000 1.009 287 I CA -0.527 60.826 61.300 0.088 0.000 1.111 287 I CB 0.982 38.979 38.000 -0.006 0.000 1.262 287 I HN 0.476 nan 8.210 nan 0.000 0.443 288 H N 5.953 125.134 119.070 0.184 0.000 2.705 288 H HA 0.301 4.857 4.556 -0.000 0.000 0.291 288 H C -0.425 174.909 175.328 0.010 0.000 1.085 288 H CA -0.422 55.650 56.048 0.040 0.000 1.357 288 H CB 2.193 32.021 29.762 0.111 0.000 1.419 288 H HN 0.353 nan 8.280 nan 0.000 0.462 289 V N 6.459 126.374 119.914 0.000 0.000 2.347 289 V HA 0.344 4.463 4.120 -0.000 0.000 0.280 289 V C -0.718 175.309 176.094 -0.112 0.000 1.021 289 V CA -0.613 61.698 62.300 0.018 0.000 0.847 289 V CB 0.471 32.357 31.823 0.106 0.000 0.990 289 V HN 0.510 nan 8.190 nan 0.000 0.444 290 L N 5.566 126.734 121.223 -0.091 0.000 2.329 290 L HA 0.665 5.005 4.340 -0.000 0.000 0.279 290 L C -0.263 176.459 176.870 -0.245 0.000 1.014 290 L CA -0.772 53.954 54.840 -0.191 0.000 0.814 290 L CB 1.692 43.578 42.059 -0.288 0.000 1.257 290 L HN 0.676 nan 8.230 nan 0.000 0.424 291 K N 3.382 123.623 120.400 -0.265 0.000 2.274 291 K HA 0.347 4.667 4.320 -0.000 0.000 0.262 291 K C -0.483 175.952 176.600 -0.275 0.000 0.961 291 K CA -0.744 55.404 56.287 -0.231 0.000 0.833 291 K CB 1.958 34.353 32.500 -0.175 0.000 1.102 291 K HN 0.629 nan 8.250 nan 0.000 0.436 292 R N 2.721 123.099 120.500 -0.203 0.000 2.442 292 R HA 0.054 4.394 4.340 -0.000 0.000 0.291 292 R C -0.199 176.071 176.300 -0.049 0.000 1.069 292 R CA 0.227 56.254 56.100 -0.122 0.000 1.022 292 R CB 0.546 30.909 30.300 0.105 0.000 0.976 292 R HN 0.850 nan 8.270 nan 0.000 0.443 293 T N 0.000 114.532 114.554 -0.037 0.000 3.816 293 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 293 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 293 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 293 T HN 0.000 nan 8.240 nan 0.000 0.658