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 3h9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKXXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 D N 1.191 121.559 120.400 -0.054 0.000 2.372 2 D HA 0.481 5.045 4.640 -0.126 0.000 0.243 2 D C -0.924 175.283 176.300 -0.155 0.000 1.121 2 D CA 0.932 54.946 54.000 0.023 0.000 0.898 2 D CB 0.834 41.658 40.800 0.039 0.000 1.202 2 D HN 0.248 nan 8.370 nan 0.000 0.428 3 Y N 0.278 120.704 120.300 0.210 0.000 2.536 3 Y HA 0.574 5.047 4.550 -0.127 0.000 0.347 3 Y C -0.065 175.954 175.900 0.198 0.000 1.000 3 Y CA -0.967 57.209 58.100 0.126 0.000 1.051 3 Y CB 1.949 40.419 38.460 0.015 0.000 1.259 3 Y HN 0.175 nan 8.280 nan 0.000 0.468 4 I N 2.874 123.588 120.570 0.239 0.000 2.607 4 I HA 0.306 4.401 4.170 -0.126 0.000 0.290 4 I C -1.522 174.666 176.117 0.118 0.000 1.129 4 I CA -1.134 60.284 61.300 0.196 0.000 1.042 4 I CB 1.301 39.378 38.000 0.127 0.000 1.242 4 I HN 0.564 nan 8.210 nan 0.000 0.421 5 L N 7.500 128.799 121.223 0.126 0.000 2.559 5 L HA 0.299 4.563 4.340 -0.126 0.000 0.274 5 L C 0.743 177.567 176.870 -0.076 0.000 1.205 5 L CA 0.688 55.546 54.840 0.031 0.000 0.907 5 L CB 0.490 42.581 42.059 0.053 0.000 1.153 5 L HN 0.679 nan 8.230 nan 0.000 0.490 6 G N 3.857 112.520 108.800 -0.229 0.000 2.432 6 G HA2 0.059 3.943 3.960 -0.126 0.000 0.239 6 G HA3 0.059 3.943 3.960 -0.126 0.000 0.239 6 G C 0.652 175.221 174.900 -0.552 0.000 1.291 6 G CA -0.425 44.319 45.100 -0.593 0.000 0.863 6 G HN 0.844 nan 8.290 nan 0.000 0.560 7 R N 0.760 121.056 120.500 -0.339 0.000 2.237 7 R HA -0.057 4.207 4.340 -0.126 0.000 0.219 7 R C 1.646 177.894 176.300 -0.087 0.000 1.080 7 R CA 1.309 57.339 56.100 -0.117 0.000 0.995 7 R CB -0.311 30.013 30.300 0.040 0.000 0.875 7 R HN 0.839 nan 8.270 nan 0.000 0.462 8 Y N -1.986 118.347 120.300 0.055 0.000 2.461 8 Y HA 0.271 4.747 4.550 -0.122 0.000 0.277 8 Y C 0.316 176.219 175.900 0.006 0.000 1.182 8 Y CA -1.048 57.079 58.100 0.044 0.000 1.276 8 Y CB -0.566 37.936 38.460 0.069 0.000 1.087 8 Y HN -0.150 nan 8.280 nan 0.000 0.519 9 V N 2.489 122.277 119.914 -0.211 0.000 2.509 9 V HA 0.505 4.549 4.120 -0.126 0.000 0.284 9 V C -0.434 175.579 176.094 -0.136 0.000 1.047 9 V CA -1.110 61.056 62.300 -0.225 0.000 0.952 9 V CB 1.231 32.794 31.823 -0.433 0.000 0.988 9 V HN 0.408 nan 8.190 nan 0.000 0.469 10 K N 7.190 127.522 120.400 -0.113 0.000 2.385 10 K HA 0.742 4.986 4.320 -0.126 0.000 0.248 10 K C -1.100 175.485 176.600 -0.025 0.000 0.955 10 K CA -0.889 55.373 56.287 -0.041 0.000 0.816 10 K CB 2.671 35.172 32.500 0.003 0.000 1.250 10 K HN 0.842 nan 8.250 nan 0.000 0.434 11 I N -1.945 118.654 120.570 0.047 0.000 2.689 11 I HA 0.789 4.883 4.170 -0.126 0.000 0.299 11 I C -1.478 174.778 176.117 0.233 0.000 1.059 11 I CA -0.787 60.611 61.300 0.163 0.000 1.055 11 I CB 1.757 39.856 38.000 0.164 0.000 1.243 11 I HN 0.851 nan 8.210 nan 0.000 0.425 12 A N 5.695 128.708 122.820 0.322 0.000 2.422 12 A HA 0.646 4.890 4.320 -0.126 0.000 0.302 12 A C -0.335 177.396 177.584 0.245 0.000 1.041 12 A CA -0.982 51.208 52.037 0.255 0.000 0.708 12 A CB 1.169 20.247 19.000 0.130 0.000 1.257 12 A HN 0.852 nan 8.150 nan 0.000 0.414 13 R N 1.150 121.777 120.500 0.213 0.000 2.513 13 R HA 0.214 4.478 4.340 -0.126 0.000 0.333 13 R C -1.233 175.084 176.300 0.029 0.000 0.925 13 R CA 0.543 56.651 56.100 0.014 0.000 1.072 13 R CB -0.334 30.026 30.300 0.100 0.000 0.914 13 R HN 0.611 nan 8.270 nan 0.000 0.408 14 Y N 2.561 122.701 120.300 -0.267 0.000 2.390 14 Y HA 0.379 4.855 4.550 -0.124 0.000 0.324 14 Y C 0.554 176.415 175.900 -0.066 0.000 1.151 14 Y CA 0.448 58.468 58.100 -0.134 0.000 1.053 14 Y CB 1.625 40.039 38.460 -0.077 0.000 1.277 14 Y HN 0.980 nan 8.280 nan 0.000 0.432 15 G N 2.848 111.200 108.800 -0.748 0.000 2.561 15 G HA2 -0.369 3.515 3.960 -0.126 0.000 0.289 15 G HA3 -0.369 3.515 3.960 -0.126 0.000 0.289 15 G C 1.032 175.816 174.900 -0.193 0.000 1.169 15 G CA 0.973 45.773 45.100 -0.501 0.000 0.980 15 G HN 1.581 nan 8.290 nan 0.000 0.550 16 S N 0.122 115.800 115.700 -0.037 0.000 2.503 16 S HA 0.507 4.901 4.470 -0.126 0.000 0.217 16 S C 1.504 176.020 174.600 -0.141 0.000 0.999 16 S CA 1.200 59.359 58.200 -0.067 0.000 0.914 16 S CB 0.454 63.641 63.200 -0.022 0.000 0.782 16 S HN 2.024 nan 8.310 nan 0.000 0.520 17 G N 0.299 108.958 108.800 -0.235 0.000 3.259 17 G HA2 0.695 4.579 3.960 -0.126 0.000 0.193 17 G HA3 0.695 4.579 3.960 -0.126 0.000 0.193 17 G C -0.044 174.258 174.900 -0.996 0.000 1.457 17 G CA -0.131 44.681 45.100 -0.479 0.000 0.771 17 G HN 0.879 nan 8.290 nan 0.000 0.765 18 G N -1.405 106.633 108.800 -1.270 0.000 2.550 18 G HA2 0.525 4.409 3.960 -0.126 0.000 0.293 18 G HA3 0.525 4.409 3.960 -0.126 0.000 0.293 18 G C -1.830 172.858 174.900 -0.354 0.000 1.402 18 G CA -0.808 43.529 45.100 -1.271 0.000 0.784 18 G HN 0.520 nan 8.290 nan 0.000 0.482 19 L N 0.057 121.316 121.223 0.059 0.000 2.322 19 L HA 0.698 4.963 4.340 -0.126 0.000 0.279 19 L C -0.334 176.729 176.870 0.322 0.000 1.036 19 L CA -1.089 53.876 54.840 0.208 0.000 0.807 19 L CB 1.947 44.064 42.059 0.097 0.000 1.226 19 L HN 0.231 nan 8.230 nan 0.000 0.433 20 V N 1.767 121.850 119.914 0.283 0.000 2.487 20 V HA 0.868 4.912 4.120 -0.126 0.000 0.298 20 V C 0.424 176.470 176.094 -0.081 0.000 1.028 20 V CA -0.282 62.115 62.300 0.163 0.000 0.860 20 V CB 0.953 32.989 31.823 0.355 0.000 0.991 20 V HN 1.025 nan 8.190 nan 0.000 0.427 21 G N 3.464 112.043 108.800 -0.369 0.000 2.756 21 G HA2 0.370 4.254 3.960 -0.126 0.000 0.678 21 G HA3 0.370 4.254 3.960 -0.126 0.000 0.678 21 G C -0.135 174.734 174.900 -0.052 0.000 1.349 21 G CA -0.291 44.552 45.100 -0.428 0.000 0.847 21 G HN 1.580 nan 8.290 nan 0.000 0.548 22 G N -1.105 107.720 108.800 0.042 0.000 2.662 22 G HA2 0.972 4.856 3.960 -0.126 0.000 0.302 22 G HA3 0.972 4.856 3.960 -0.126 0.000 0.302 22 G C 0.633 175.596 174.900 0.105 0.000 1.389 22 G CA 1.358 46.500 45.100 0.070 0.000 0.998 22 G HN 2.765 nan 8.290 nan 0.000 0.502 23 G N 0.574 109.425 108.800 0.086 0.000 2.445 23 G HA2 0.279 4.163 3.960 -0.126 0.000 0.212 23 G HA3 0.279 4.163 3.960 -0.126 0.000 0.212 23 G C 1.293 176.250 174.900 0.095 0.000 1.217 23 G CA 0.485 45.638 45.100 0.089 0.000 1.002 23 G HN 1.802 nan 8.290 nan 0.000 0.574 24 G N -0.197 108.661 108.800 0.097 0.000 2.448 24 G HA2 -0.010 3.874 3.960 -0.126 0.000 0.219 24 G HA3 -0.010 3.874 3.960 -0.126 0.000 0.219 24 G C 1.419 176.374 174.900 0.092 0.000 1.127 24 G CA 1.721 46.879 45.100 0.097 0.000 0.766 24 G HN 0.713 nan 8.290 nan 0.000 0.552 25 K N 0.255 120.718 120.400 0.103 0.000 2.404 25 K HA 0.140 4.384 4.320 -0.126 0.000 0.194 25 K C 0.704 177.458 176.600 0.258 0.000 1.023 25 K CA -0.329 56.037 56.287 0.131 0.000 1.094 25 K CB 0.336 32.889 32.500 0.088 0.000 0.841 25 K HN 0.374 nan 8.250 nan 0.000 0.523 26 E N 2.200 122.528 120.200 0.213 0.000 2.708 26 E HA -0.141 4.133 4.350 -0.126 0.000 0.260 26 E C -0.607 176.134 176.600 0.236 0.000 0.937 26 E CA 0.589 57.111 56.400 0.204 0.000 0.953 26 E CB 0.460 30.227 29.700 0.112 0.000 0.915 26 E HN 0.037 nan 8.360 nan 0.000 0.487 27 Q N 3.528 123.513 119.800 0.307 0.000 2.340 27 Q HA 0.155 4.419 4.340 -0.126 0.000 0.268 27 Q C -1.174 175.003 176.000 0.295 0.000 1.031 27 Q CA -0.774 55.225 55.803 0.326 0.000 0.804 27 Q CB 1.638 30.675 28.738 0.498 0.000 1.286 27 Q HN 0.555 nan 8.270 nan 0.000 0.448 28 Y N 2.243 122.614 120.300 0.119 0.000 2.404 28 Y HA 0.356 4.830 4.550 -0.127 0.000 0.344 28 Y C -0.660 175.275 175.900 0.060 0.000 0.970 28 Y CA -0.987 57.160 58.100 0.078 0.000 1.180 28 Y CB 0.888 39.398 38.460 0.083 0.000 1.138 28 Y HN 0.384 nan 8.280 nan 0.000 0.510 29 V N 5.823 125.497 119.914 -0.399 0.000 2.333 29 V HA 0.533 4.578 4.120 -0.126 0.000 0.274 29 V C 0.661 176.300 176.094 -0.760 0.000 1.028 29 V CA 0.584 62.619 62.300 -0.443 0.000 0.851 29 V CB 0.483 32.194 31.823 -0.186 0.000 1.000 29 V HN 0.996 nan 8.190 nan 0.000 0.456 30 E N 4.579 124.340 120.200 -0.732 0.000 2.274 30 E HA -0.052 4.222 4.350 -0.126 0.000 0.194 30 E C 1.102 177.538 176.600 -0.274 0.000 0.996 30 E CA 0.997 57.039 56.400 -0.596 0.000 0.840 30 E CB -0.152 29.373 29.700 -0.290 0.000 0.772 30 E HN 0.830 nan 8.360 nan 0.000 0.491 31 N N 0.621 119.209 118.700 -0.187 0.000 2.408 31 N HA 0.142 4.807 4.740 -0.126 0.000 0.257 31 N C 0.783 176.285 175.510 -0.014 0.000 1.064 31 N CA -0.233 52.769 53.050 -0.080 0.000 0.952 31 N CB 1.282 39.737 38.487 -0.054 0.000 1.093 31 N HN 0.202 nan 8.380 nan 0.000 0.490 32 L N 6.630 127.860 121.223 0.011 0.000 2.012 32 L HA -0.153 4.111 4.340 -0.126 0.000 0.210 32 L C 2.532 179.505 176.870 0.173 0.000 1.073 32 L CA 1.885 56.794 54.840 0.114 0.000 0.748 32 L CB -0.790 41.313 42.059 0.074 0.000 0.891 32 L HN 0.593 nan 8.230 nan 0.000 0.431 33 V N -1.020 118.943 119.914 0.082 0.000 2.287 33 V HA -0.281 3.763 4.120 -0.126 0.000 0.248 33 V C 2.499 178.619 176.094 0.044 0.000 1.053 33 V CA 2.735 65.067 62.300 0.054 0.000 1.027 33 V CB -0.916 30.922 31.823 0.026 0.000 0.646 33 V HN 0.474 nan 8.190 nan 0.000 0.447 34 L N -1.246 119.998 121.223 0.035 0.000 2.017 34 L HA -0.122 4.142 4.340 -0.126 0.000 0.208 34 L C 2.281 179.157 176.870 0.010 0.000 1.073 34 L CA 2.656 57.494 54.840 -0.003 0.000 0.745 34 L CB -0.857 41.176 42.059 -0.043 0.000 0.894 34 L HN 0.729 nan 8.230 nan 0.000 0.432 35 W N 0.863 122.085 121.300 -0.130 0.000 2.355 35 W HA -0.170 4.413 4.660 -0.128 0.000 0.309 35 W C 2.311 178.790 176.519 -0.067 0.000 1.206 35 W CA 2.002 59.274 57.345 -0.122 0.000 1.284 35 W CB -0.174 29.220 29.460 -0.110 0.000 1.145 35 W HN 0.247 nan 8.180 nan 0.000 0.502 36 E N 0.054 120.200 120.200 -0.091 0.000 2.085 36 E HA -0.267 4.007 4.350 -0.126 0.000 0.194 36 E C 1.877 178.333 176.600 -0.240 0.000 0.994 36 E CA 1.549 57.772 56.400 -0.295 0.000 0.801 36 E CB -0.424 29.238 29.700 -0.063 0.000 0.743 36 E HN 0.271 nan 8.360 nan 0.000 0.453 37 N N 0.816 119.444 118.700 -0.120 0.000 2.120 37 N HA -0.133 4.532 4.740 -0.126 0.000 0.188 37 N C 1.838 177.292 175.510 -0.094 0.000 1.024 37 N CA 0.900 53.905 53.050 -0.076 0.000 0.852 37 N CB -0.221 38.251 38.487 -0.025 0.000 1.003 37 N HN 0.185 nan 8.380 nan 0.000 0.424 38 I N 0.629 121.112 120.570 -0.144 0.000 2.264 38 I HA -0.239 3.855 4.170 -0.126 0.000 0.248 38 I C 1.900 177.941 176.117 -0.127 0.000 1.111 38 I CA 0.897 62.127 61.300 -0.117 0.000 1.382 38 I CB -0.199 37.708 38.000 -0.154 0.000 1.060 38 I HN 0.080 nan 8.210 nan 0.000 0.418 39 I N 0.611 121.005 120.570 -0.293 0.000 2.202 39 I HA -0.285 3.809 4.170 -0.126 0.000 0.242 39 I C 2.523 178.576 176.117 -0.108 0.000 1.091 39 I CA 1.463 62.598 61.300 -0.274 0.000 1.368 39 I CB -0.357 37.333 38.000 -0.516 0.000 1.058 39 I HN 0.132 nan 8.210 nan 0.000 0.410 40 K N 0.021 120.351 120.400 -0.117 0.000 2.063 40 K HA -0.229 4.015 4.320 -0.126 0.000 0.208 40 K C 2.204 178.873 176.600 0.114 0.000 1.048 40 K CA 2.145 58.415 56.287 -0.029 0.000 0.928 40 K CB -0.446 32.030 32.500 -0.041 0.000 0.713 40 K HN 0.451 nan 8.250 nan 0.000 0.442 41 T N -0.355 114.255 114.554 0.094 0.000 2.896 41 T HA 0.014 4.288 4.350 -0.126 0.000 0.263 41 T C 2.066 176.912 174.700 0.243 0.000 1.050 41 T CA 1.005 63.183 62.100 0.129 0.000 1.140 41 T CB -0.098 68.665 68.868 -0.174 0.000 0.877 41 T HN 0.179 nan 8.240 nan 0.000 0.457 42 A N 0.412 123.351 122.820 0.199 0.000 1.892 42 A HA -0.076 4.168 4.320 -0.126 0.000 0.218 42 A C 2.186 179.912 177.584 0.237 0.000 1.188 42 A CA 1.946 54.120 52.037 0.229 0.000 0.631 42 A CB -1.522 17.543 19.000 0.108 0.000 0.822 42 A HN 0.742 nan 8.150 nan 0.000 0.447 43 Y N 0.170 120.501 120.300 0.052 0.000 2.207 43 Y HA -0.299 4.175 4.550 -0.127 0.000 0.287 43 Y C 2.423 178.332 175.900 0.015 0.000 1.156 43 Y CA 1.643 59.755 58.100 0.020 0.000 1.182 43 Y CB -0.646 37.805 38.460 -0.016 0.000 0.979 43 Y HN 0.375 nan 8.280 nan 0.000 0.521 44 C N -0.184 119.172 119.300 0.093 0.000 2.449 44 C HA -0.085 4.299 4.460 -0.126 0.000 0.283 44 C C 1.726 176.501 174.990 -0.358 0.000 1.453 44 C CA 0.680 59.611 59.018 -0.145 0.000 1.779 44 C CB -1.983 25.699 27.740 -0.097 0.000 1.779 44 C HN 0.521 nan 8.230 nan 0.000 0.546 45 F N -0.516 119.466 119.950 0.053 0.000 2.668 45 F HA 0.345 4.796 4.527 -0.126 0.000 0.301 45 F C 1.650 177.454 175.800 0.008 0.000 1.106 45 F CA -0.189 57.850 58.000 0.066 0.000 1.289 45 F CB -0.530 38.537 39.000 0.111 0.000 1.006 45 F HN 0.131 nan 8.300 nan 0.000 0.535 46 I N -0.185 120.407 120.570 0.036 0.000 2.226 46 I HA -0.174 3.920 4.170 -0.126 0.000 0.245 46 I C 1.554 177.672 176.117 0.002 0.000 1.100 46 I CA 1.169 62.458 61.300 -0.019 0.000 1.374 46 I CB -0.366 37.546 38.000 -0.147 0.000 1.057 46 I HN 0.133 nan 8.210 nan 0.000 0.413 47 T N -0.364 114.179 114.554 -0.019 0.000 2.922 47 T HA 0.309 4.583 4.350 -0.126 0.000 0.285 47 T C -2.483 172.263 174.700 0.077 0.000 1.005 47 T CA -2.103 60.003 62.100 0.011 0.000 1.061 47 T CB 1.285 70.138 68.868 -0.025 0.000 1.007 47 T HN -0.093 nan 8.240 nan 0.000 0.502 48 P HA 0.280 nan 4.420 nan 0.000 0.270 48 P C -0.937 176.448 177.300 0.141 0.000 1.242 48 P CA -0.192 62.987 63.100 0.132 0.000 0.768 48 P CB 0.361 32.112 31.700 0.085 0.000 0.820 49 S N 1.438 117.288 115.700 0.250 0.000 2.540 49 S HA 0.428 4.822 4.470 -0.126 0.000 0.275 49 S C -0.020 174.816 174.600 0.394 0.000 1.123 49 S CA -0.689 57.644 58.200 0.221 0.000 0.907 49 S CB 1.312 64.558 63.200 0.077 0.000 1.081 49 S HN 0.550 nan 8.310 nan 0.000 0.476 50 S N 1.463 117.334 115.700 0.284 0.000 2.589 50 S HA 0.154 4.548 4.470 -0.126 0.000 0.265 50 S C 0.934 175.800 174.600 0.442 0.000 1.342 50 S CA -0.321 58.100 58.200 0.368 0.000 1.005 50 S CB -0.098 63.232 63.200 0.217 0.000 0.909 50 S HN 0.793 nan 8.310 nan 0.000 0.555 51 Y N 1.888 122.378 120.300 0.317 0.000 2.114 51 Y HA -0.221 4.253 4.550 -0.127 0.000 0.282 51 Y C 2.801 178.744 175.900 0.072 0.000 1.165 51 Y CA 2.672 60.870 58.100 0.163 0.000 1.148 51 Y CB -1.071 37.250 38.460 -0.231 0.000 0.972 51 Y HN 0.920 nan 8.280 nan 0.000 0.504 52 T N -1.975 112.656 114.554 0.129 0.000 2.942 52 T HA 0.030 4.304 4.350 -0.126 0.000 0.265 52 T C 2.010 176.623 174.700 -0.145 0.000 1.062 52 T CA 0.816 62.889 62.100 -0.045 0.000 1.139 52 T CB -0.800 68.108 68.868 0.065 0.000 0.883 52 T HN 0.376 nan 8.240 nan 0.000 0.468 53 A N 1.770 124.548 122.820 -0.070 0.000 1.898 53 A HA 0.408 4.652 4.320 -0.126 0.000 0.216 53 A C 2.783 180.251 177.584 -0.194 0.000 1.181 53 A CA 1.659 53.638 52.037 -0.097 0.000 0.620 53 A CB -1.322 17.662 19.000 -0.028 0.000 0.819 53 A HN 0.727 nan 8.150 nan 0.000 0.442 54 A N -0.435 122.227 122.820 -0.263 0.000 1.898 54 A HA 0.030 4.275 4.320 -0.126 0.000 0.216 54 A C 2.093 179.363 177.584 -0.523 0.000 1.181 54 A CA 1.592 53.377 52.037 -0.421 0.000 0.620 54 A CB -0.614 17.863 19.000 -0.871 0.000 0.819 54 A HN 0.740 nan 8.150 nan 0.000 0.442 55 L N 0.179 120.892 121.223 -0.849 0.000 2.079 55 L HA -0.163 4.101 4.340 -0.126 0.000 0.210 55 L C 1.999 178.468 176.870 -0.668 0.000 1.081 55 L CA 2.635 56.672 54.840 -1.340 0.000 0.752 55 L CB -0.818 40.457 42.059 -1.306 0.000 0.896 55 L HN 0.477 nan 8.230 nan 0.000 0.433 56 E N -0.931 119.022 120.200 -0.412 0.000 2.160 56 E HA -0.210 4.064 4.350 -0.126 0.000 0.195 56 E C 1.903 178.380 176.600 -0.205 0.000 0.991 56 E CA 1.790 58.040 56.400 -0.250 0.000 0.810 56 E CB -0.120 29.478 29.700 -0.170 0.000 0.742 56 E HN 0.767 nan 8.360 nan 0.000 0.466 57 T N -2.820 111.606 114.554 -0.213 0.000 3.060 57 T HA 0.402 4.676 4.350 -0.126 0.000 0.249 57 T C 0.586 175.228 174.700 -0.097 0.000 1.079 57 T CA 0.047 62.071 62.100 -0.127 0.000 1.013 57 T CB 0.415 69.226 68.868 -0.094 0.000 0.975 57 T HN 0.108 nan 8.240 nan 0.000 0.518 58 A N 1.657 124.372 122.820 -0.177 0.000 2.354 58 A HA 0.585 4.830 4.320 -0.126 0.000 0.269 58 A C 0.705 178.233 177.584 -0.092 0.000 1.109 58 A CA -0.650 51.330 52.037 -0.095 0.000 0.800 58 A CB 0.142 19.064 19.000 -0.130 0.000 1.045 58 A HN 0.290 nan 8.150 nan 0.000 0.489 59 N N 0.715 119.394 118.700 -0.036 0.000 2.320 59 N HA 0.198 4.862 4.740 -0.126 0.000 0.237 59 N C -0.275 175.223 175.510 -0.021 0.000 1.129 59 N CA -0.086 52.940 53.050 -0.039 0.000 0.854 59 N CB -0.432 38.034 38.487 -0.035 0.000 1.083 59 N HN 0.690 nan 8.380 nan 0.000 0.504 60 I N -3.236 117.333 120.570 -0.002 0.000 2.797 60 I HA 0.716 4.811 4.170 -0.126 0.000 0.307 60 I C -2.340 173.789 176.117 0.021 0.000 1.033 60 I CA -2.606 58.711 61.300 0.028 0.000 1.071 60 I CB 1.213 39.259 38.000 0.078 0.000 1.255 60 I HN -0.206 nan 8.210 nan 0.000 0.445 61 P HA 0.088 nan 4.420 nan 0.000 0.268 61 P C 0.399 177.740 177.300 0.067 0.000 1.205 61 P CA -0.093 63.024 63.100 0.029 0.000 0.771 61 P CB 0.762 32.481 31.700 0.032 0.000 0.858 62 E N 3.000 123.226 120.200 0.043 0.000 2.147 62 E HA -0.299 3.975 4.350 -0.126 0.000 0.199 62 E C 1.535 178.246 176.600 0.184 0.000 1.005 62 E CA 1.699 58.151 56.400 0.087 0.000 0.810 62 E CB 0.030 29.761 29.700 0.051 0.000 0.736 62 E HN 0.483 nan 8.360 nan 0.000 0.460 63 K N -0.121 120.357 120.400 0.130 0.000 2.097 63 K HA -0.156 4.088 4.320 -0.126 0.000 0.205 63 K C 1.427 178.111 176.600 0.141 0.000 1.050 63 K CA 1.570 57.934 56.287 0.129 0.000 0.938 63 K CB -0.009 32.539 32.500 0.082 0.000 0.718 63 K HN 0.060 nan 8.250 nan 0.000 0.442 64 D N 0.713 121.193 120.400 0.133 0.000 2.123 64 D HA -0.114 4.450 4.640 -0.126 0.000 0.200 64 D C 1.752 178.151 176.300 0.166 0.000 0.976 64 D CA 0.857 54.928 54.000 0.119 0.000 0.831 64 D CB -0.302 40.551 40.800 0.089 0.000 0.974 64 D HN 0.196 nan 8.370 nan 0.000 0.469 65 F N 1.538 121.528 119.950 0.066 0.000 2.102 65 F HA -0.226 4.226 4.527 -0.125 0.000 0.298 65 F C 2.612 178.530 175.800 0.197 0.000 1.105 65 F CA 1.486 59.538 58.000 0.086 0.000 1.239 65 F CB -0.192 38.801 39.000 -0.011 0.000 0.991 65 F HN -0.165 nan 8.300 nan 0.000 0.474 66 S N 0.287 116.237 115.700 0.416 0.000 2.370 66 S HA -0.219 4.176 4.470 -0.126 0.000 0.226 66 S C 1.968 176.730 174.600 0.271 0.000 1.033 66 S CA 1.723 60.177 58.200 0.423 0.000 1.011 66 S CB -0.520 62.891 63.200 0.352 0.000 0.852 66 S HN 0.485 nan 8.310 nan 0.000 0.457 67 N N 0.882 119.688 118.700 0.176 0.000 2.120 67 N HA -0.066 4.598 4.740 -0.126 0.000 0.188 67 N C 1.942 177.520 175.510 0.114 0.000 1.024 67 N CA 1.521 54.644 53.050 0.121 0.000 0.852 67 N CB -1.048 37.486 38.487 0.079 0.000 1.003 67 N HN 0.458 nan 8.380 nan 0.000 0.424 68 C N 0.377 119.722 119.300 0.075 0.000 2.446 68 C HA -0.052 4.332 4.460 -0.126 0.000 0.277 68 C C 2.513 177.543 174.990 0.067 0.000 1.275 68 C CA -0.156 58.899 59.018 0.061 0.000 1.727 68 C CB -1.461 26.266 27.740 -0.022 0.000 2.010 68 C HN 0.388 nan 8.230 nan 0.000 0.486 69 F N 2.052 121.897 119.950 -0.174 0.000 2.065 69 F HA -0.229 4.223 4.527 -0.125 0.000 0.298 69 F C 2.592 178.296 175.800 -0.160 0.000 1.112 69 F CA 1.871 59.744 58.000 -0.212 0.000 1.212 69 F CB -0.432 38.513 39.000 -0.092 0.000 0.975 69 F HN 0.099 nan 8.300 nan 0.000 0.476 70 R N -0.879 119.615 120.500 -0.010 0.000 2.081 70 R HA -0.187 4.077 4.340 -0.126 0.000 0.235 70 R C 2.265 178.452 176.300 -0.189 0.000 1.131 70 R CA 1.870 57.895 56.100 -0.124 0.000 0.960 70 R CB -0.966 29.357 30.300 0.039 0.000 0.856 70 R HN 0.454 nan 8.270 nan 0.000 0.436 71 F N 1.520 121.360 119.950 -0.184 0.000 2.069 71 F HA -0.222 4.229 4.527 -0.126 0.000 0.298 71 F C 1.798 177.439 175.800 -0.265 0.000 1.113 71 F CA 1.583 59.478 58.000 -0.176 0.000 1.214 71 F CB -0.329 38.628 39.000 -0.071 0.000 0.978 71 F HN -0.092 nan 8.300 nan 0.000 0.474 72 L N 0.265 121.301 121.223 -0.312 0.000 2.046 72 L HA -0.233 4.031 4.340 -0.126 0.000 0.208 72 L C 2.631 179.134 176.870 -0.612 0.000 1.077 72 L CA 1.910 56.514 54.840 -0.392 0.000 0.747 72 L CB -0.791 41.162 42.059 -0.178 0.000 0.896 72 L HN 0.163 nan 8.230 nan 0.000 0.432 73 K N 0.550 120.526 120.400 -0.707 0.000 2.026 73 K HA -0.226 4.018 4.320 -0.126 0.000 0.208 73 K C 2.080 178.301 176.600 -0.631 0.000 1.048 73 K CA 1.758 57.642 56.287 -0.672 0.000 0.929 73 K CB 0.001 31.989 32.500 -0.854 0.000 0.713 73 K HN 0.490 nan 8.250 nan 0.000 0.439 74 E N -0.213 119.584 120.200 -0.671 0.000 2.150 74 E HA -0.179 4.095 4.350 -0.126 0.000 0.193 74 E C 1.092 176.972 176.600 -1.200 0.000 0.985 74 E CA 1.126 57.085 56.400 -0.734 0.000 0.814 74 E CB -0.167 29.243 29.700 -0.484 0.000 0.752 74 E HN 0.248 nan 8.360 nan 0.000 0.466 75 N N 0.277 118.233 118.700 -1.239 0.000 2.398 75 N HA 0.016 4.681 4.740 -0.126 0.000 0.188 75 N C -0.566 174.240 175.510 -1.175 0.000 1.122 75 N CA 0.362 52.578 53.050 -1.390 0.000 0.866 75 N CB 0.064 37.441 38.487 -1.850 0.000 0.970 75 N HN 0.147 nan 8.380 nan 0.000 0.462 76 F N -1.159 118.493 119.950 -0.498 0.000 3.091 76 F HA -0.238 4.212 4.527 -0.128 0.000 0.288 76 F C 0.617 176.430 175.800 0.021 0.000 0.907 76 F CA -0.205 57.681 58.000 -0.191 0.000 1.028 76 F CB -2.859 36.100 39.000 -0.067 0.000 1.022 76 F HN -0.022 nan 8.300 nan 0.000 0.665 77 F N 0.318 120.243 119.950 -0.041 0.000 2.234 77 F HA 0.174 4.624 4.527 -0.129 0.000 0.296 77 F C 1.802 177.522 175.800 -0.133 0.000 1.089 77 F CA 0.353 58.303 58.000 -0.084 0.000 1.343 77 F CB -0.311 38.597 39.000 -0.153 0.000 1.040 77 F HN 0.166 nan 8.300 nan 0.000 0.498 78 I N 0.180 120.743 120.570 -0.012 0.000 2.460 78 I HA 0.602 4.696 4.170 -0.126 0.000 0.298 78 I C -0.540 175.593 176.117 0.026 0.000 0.989 78 I CA -1.098 60.153 61.300 -0.081 0.000 1.173 78 I CB 1.818 39.588 38.000 -0.383 0.000 1.338 78 I HN -0.011 nan 8.210 nan 0.000 0.456 79 I N 2.048 122.680 120.570 0.103 0.000 2.865 79 I HA 0.684 4.779 4.170 -0.126 0.000 0.302 79 I C -2.804 173.256 176.117 -0.094 0.000 1.140 79 I CA -2.800 58.544 61.300 0.074 0.000 1.021 79 I CB 1.815 39.909 38.000 0.158 0.000 1.233 79 I HN 0.267 nan 8.210 nan 0.000 0.427 80 P HA 0.038 nan 4.420 nan 0.000 0.264 80 P C 0.957 178.037 177.300 -0.367 0.000 1.183 80 P CA 0.313 63.007 63.100 -0.677 0.000 0.763 80 P CB 0.775 31.856 31.700 -1.032 0.000 0.807 81 G N 3.121 111.779 108.800 -0.236 0.000 2.442 81 G HA2 -0.277 3.607 3.960 -0.126 0.000 0.219 81 G HA3 -0.277 3.607 3.960 -0.126 0.000 0.219 81 G C 0.979 175.881 174.900 0.003 0.000 1.141 81 G CA 0.650 45.716 45.100 -0.057 0.000 0.763 81 G HN 0.508 nan 8.290 nan 0.000 0.554 82 E N 0.007 120.201 120.200 -0.011 0.000 2.265 82 E HA -0.093 4.181 4.350 -0.126 0.000 0.196 82 E C 1.699 178.436 176.600 0.228 0.000 0.996 82 E CA 0.570 57.026 56.400 0.092 0.000 0.832 82 E CB -0.325 29.431 29.700 0.093 0.000 0.756 82 E HN 0.531 nan 8.360 nan 0.000 0.491 83 Y N 0.279 120.566 120.300 -0.022 0.000 2.632 83 Y HA 0.039 4.514 4.550 -0.126 0.000 0.301 83 Y C 1.147 177.057 175.900 0.018 0.000 1.172 83 Y CA 0.273 58.358 58.100 -0.025 0.000 1.328 83 Y CB -0.316 38.131 38.460 -0.023 0.000 1.016 83 Y HN 0.038 nan 8.280 nan 0.000 0.529 84 N N -0.140 118.677 118.700 0.195 0.000 2.204 84 N HA 0.041 4.705 4.740 -0.126 0.000 0.219 84 N C -0.397 175.198 175.510 0.141 0.000 1.151 84 N CA 0.069 53.218 53.050 0.165 0.000 0.867 84 N CB -0.290 38.281 38.487 0.139 0.000 1.043 84 N HN 0.169 nan 8.380 nan 0.000 0.516 85 N N 0.538 119.313 118.700 0.125 0.000 3.303 85 N HA 0.062 4.726 4.740 -0.126 0.000 0.304 85 N C -0.879 174.705 175.510 0.124 0.000 1.302 85 N CA -0.185 52.927 53.050 0.104 0.000 1.213 85 N CB 0.185 38.720 38.487 0.080 0.000 1.481 85 N HN 0.163 nan 8.380 nan 0.000 0.546 86 S N -1.120 114.680 115.700 0.166 0.000 2.579 86 S HA 0.341 4.735 4.470 -0.126 0.000 0.272 86 S C -0.054 174.637 174.600 0.151 0.000 1.141 86 S CA -0.914 57.409 58.200 0.206 0.000 0.843 86 S CB 1.518 64.967 63.200 0.415 0.000 1.122 86 S HN 0.162 nan 8.310 nan 0.000 0.468 87 T N -1.237 113.383 114.554 0.109 0.000 2.913 87 T HA 0.557 4.831 4.350 -0.126 0.000 0.297 87 T C 1.385 176.104 174.700 0.032 0.000 1.029 87 T CA 0.193 62.328 62.100 0.058 0.000 1.104 87 T CB 0.707 69.595 68.868 0.034 0.000 0.964 87 T HN 1.156 nan 8.240 nan 0.000 0.532 88 E N 1.038 121.251 120.200 0.022 0.000 2.338 88 E HA -0.059 4.215 4.350 -0.126 0.000 0.197 88 E C 2.048 178.625 176.600 -0.037 0.000 1.007 88 E CA 1.522 57.922 56.400 -0.001 0.000 0.849 88 E CB -1.597 28.109 29.700 0.010 0.000 0.774 88 E HN 0.978 nan 8.360 nan 0.000 0.506 89 N N 0.767 119.446 118.700 -0.036 0.000 2.336 89 N HA -0.015 4.649 4.740 -0.126 0.000 0.189 89 N C 1.014 176.469 175.510 -0.091 0.000 1.113 89 N CA 0.230 53.247 53.050 -0.056 0.000 0.858 89 N CB -0.219 38.246 38.487 -0.036 0.000 0.970 89 N HN 0.400 nan 8.380 nan 0.000 0.471 90 N N 1.460 120.099 118.700 -0.102 0.000 2.412 90 N HA -0.087 4.577 4.740 -0.126 0.000 0.258 90 N C 1.398 176.752 175.510 -0.260 0.000 1.236 90 N CA -0.038 52.918 53.050 -0.156 0.000 0.882 90 N CB 0.553 38.949 38.487 -0.152 0.000 1.066 90 N HN 0.646 nan 8.380 nan 0.000 0.465 91 R N 3.374 123.666 120.500 -0.348 0.000 2.200 91 R HA -0.152 4.112 4.340 -0.126 0.000 0.234 91 R C 0.286 176.288 176.300 -0.496 0.000 1.127 91 R CA 1.538 57.362 56.100 -0.460 0.000 0.989 91 R CB -0.289 29.648 30.300 -0.604 0.000 0.869 91 R HN 0.572 nan 8.270 nan 0.000 0.459 92 Y N 1.318 121.451 120.300 -0.278 0.000 2.485 92 Y HA 0.227 4.699 4.550 -0.129 0.000 0.260 92 Y C 2.040 177.495 175.900 -0.742 0.000 1.173 92 Y CA -0.135 57.755 58.100 -0.350 0.000 1.252 92 Y CB 0.518 38.874 38.460 -0.173 0.000 1.123 92 Y HN 0.176 nan 8.280 nan 0.000 0.524 93 S N -0.283 115.041 115.700 -0.625 0.000 2.419 93 S HA -0.240 4.154 4.470 -0.126 0.000 0.233 93 S C 2.342 176.797 174.600 -0.241 0.000 1.016 93 S CA 1.196 59.012 58.200 -0.641 0.000 0.974 93 S CB -0.577 62.435 63.200 -0.314 0.000 0.786 93 S HN 0.539 nan 8.310 nan 0.000 0.492 94 R N 2.076 122.486 120.500 -0.150 0.000 2.073 94 R HA 0.104 4.368 4.340 -0.126 0.000 0.229 94 R C 1.905 178.179 176.300 -0.043 0.000 1.120 94 R CA 1.582 57.650 56.100 -0.054 0.000 0.967 94 R CB -2.029 28.241 30.300 -0.049 0.000 0.862 94 R HN 0.795 nan 8.270 nan 0.000 0.436 95 N N -0.408 118.247 118.700 -0.074 0.000 2.348 95 N HA -0.081 4.583 4.740 -0.126 0.000 0.185 95 N C 1.304 176.617 175.510 -0.328 0.000 1.019 95 N CA 1.131 54.044 53.050 -0.228 0.000 0.880 95 N CB -0.149 38.242 38.487 -0.159 0.000 0.965 95 N HN 0.344 nan 8.380 nan 0.000 0.437 96 F N 1.155 120.975 119.950 -0.216 0.000 2.146 96 F HA -0.018 4.431 4.527 -0.130 0.000 0.298 96 F C 1.953 177.713 175.800 -0.068 0.000 1.096 96 F CA 0.607 58.569 58.000 -0.063 0.000 1.275 96 F CB -0.812 38.229 39.000 0.068 0.000 1.008 96 F HN 0.005 nan 8.300 nan 0.000 0.480 97 L N -0.962 120.361 121.223 0.166 0.000 2.083 97 L HA -0.256 4.008 4.340 -0.126 0.000 0.209 97 L C 2.507 179.287 176.870 -0.151 0.000 1.083 97 L CA 1.705 56.614 54.840 0.115 0.000 0.752 97 L CB -0.984 41.200 42.059 0.209 0.000 0.899 97 L HN 0.173 nan 8.230 nan 0.000 0.433 98 H N -0.463 118.464 119.070 -0.239 0.000 2.290 98 H HA -0.229 4.257 4.556 -0.117 0.000 0.298 98 H C 2.140 177.354 175.328 -0.190 0.000 1.087 98 H CA 2.102 58.001 56.048 -0.248 0.000 1.291 98 H CB -0.217 29.378 29.762 -0.278 0.000 1.369 98 H HN 0.196 nan 8.280 nan 0.000 0.492 99 Y N 0.953 121.053 120.300 -0.333 0.000 2.128 99 Y HA -0.212 4.260 4.550 -0.129 0.000 0.284 99 Y C 2.842 178.526 175.900 -0.360 0.000 1.154 99 Y CA 1.429 59.191 58.100 -0.564 0.000 1.149 99 Y CB -1.068 37.054 38.460 -0.562 0.000 0.976 99 Y HN 0.376 nan 8.280 nan 0.000 0.505 100 Q N -0.160 119.584 119.800 -0.095 0.000 2.112 100 Q HA -0.222 4.042 4.340 -0.126 0.000 0.206 100 Q C 2.442 178.379 176.000 -0.106 0.000 0.987 100 Q CA 2.264 58.065 55.803 -0.003 0.000 0.858 100 Q CB -0.453 28.415 28.738 0.216 0.000 0.905 100 Q HN 0.589 nan 8.270 nan 0.000 0.420 101 S N -0.662 114.749 115.700 -0.482 0.000 2.469 101 S HA -0.142 4.252 4.470 -0.126 0.000 0.238 101 S C 1.180 175.547 174.600 -0.387 0.000 0.998 101 S CA 0.738 58.566 58.200 -0.620 0.000 0.957 101 S CB -0.180 62.430 63.200 -0.984 0.000 0.764 101 S HN 0.413 nan 8.310 nan 0.000 0.514 102 Y N 1.410 121.566 120.300 -0.241 0.000 2.524 102 Y HA 0.435 4.908 4.550 -0.128 0.000 0.266 102 Y C 1.692 177.160 175.900 -0.720 0.000 1.180 102 Y CA -0.178 57.791 58.100 -0.218 0.000 1.244 102 Y CB 0.236 38.675 38.460 -0.034 0.000 1.125 102 Y HN 0.392 nan 8.280 nan 0.000 0.524 103 G N 0.411 108.654 108.800 -0.928 0.000 2.160 103 G HA2 -0.134 3.750 3.960 -0.126 0.000 0.244 103 G HA3 -0.134 3.750 3.960 -0.126 0.000 0.244 103 G C 0.052 174.673 174.900 -0.465 0.000 1.022 103 G CA 0.084 44.372 45.100 -1.353 0.000 0.741 103 G HN 0.605 nan 8.290 nan 0.000 0.508 104 A N -0.571 122.075 122.820 -0.290 0.000 2.337 104 A HA 0.760 5.004 4.320 -0.126 0.000 0.331 104 A C 0.203 177.450 177.584 -0.561 0.000 1.137 104 A CA -0.457 51.393 52.037 -0.311 0.000 0.807 104 A CB 0.935 19.777 19.000 -0.264 0.000 1.250 104 A HN 0.485 nan 8.150 nan 0.000 0.468 105 N N 1.904 120.059 118.700 -0.908 0.000 2.405 105 N HA 0.198 4.862 4.740 -0.126 0.000 0.260 105 N C -1.664 173.430 175.510 -0.694 0.000 1.152 105 N CA -2.021 50.305 53.050 -1.207 0.000 0.948 105 N CB 1.162 38.980 38.487 -1.115 0.000 1.111 105 N HN 0.273 nan 8.380 nan 0.000 0.485 106 P HA -0.107 nan 4.420 nan 0.000 0.220 106 P C 1.337 178.128 177.300 -0.849 0.000 1.148 106 P CA 0.600 63.267 63.100 -0.723 0.000 0.803 106 P CB 0.510 31.641 31.700 -0.949 0.000 0.782 107 V N 0.210 119.739 119.914 -0.643 0.000 2.515 107 V HA -0.185 3.859 4.120 -0.126 0.000 0.250 107 V C 2.670 178.587 176.094 -0.296 0.000 1.058 107 V CA 1.441 63.514 62.300 -0.377 0.000 1.064 107 V CB -1.002 30.698 31.823 -0.204 0.000 0.675 107 V HN 0.040 nan 8.190 nan 0.000 0.461 108 L N -0.959 120.060 121.223 -0.341 0.000 2.131 108 L HA -0.068 4.196 4.340 -0.126 0.000 0.206 108 L C 2.446 179.130 176.870 -0.310 0.000 1.087 108 L CA 0.754 55.426 54.840 -0.280 0.000 0.767 108 L CB -0.725 41.175 42.059 -0.266 0.000 0.917 108 L HN 0.186 nan 8.230 nan 0.000 0.441 109 V N -0.189 119.458 119.914 -0.444 0.000 2.261 109 V HA -0.313 3.731 4.120 -0.126 0.000 0.246 109 V C 2.532 178.373 176.094 -0.422 0.000 1.047 109 V CA 1.882 63.860 62.300 -0.536 0.000 1.015 109 V CB -0.555 30.622 31.823 -1.076 0.000 0.642 109 V HN 0.394 nan 8.190 nan 0.000 0.446 110 Q N 0.985 120.561 119.800 -0.372 0.000 2.112 110 Q HA -0.221 4.043 4.340 -0.126 0.000 0.206 110 Q C 1.923 177.826 176.000 -0.161 0.000 0.987 110 Q CA 2.711 58.395 55.803 -0.198 0.000 0.858 110 Q CB -0.978 27.749 28.738 -0.019 0.000 0.905 110 Q HN 0.805 nan 8.270 nan 0.000 0.420 111 D N -0.286 120.026 120.400 -0.147 0.000 2.144 111 D HA -0.142 4.422 4.640 -0.126 0.000 0.200 111 D C 1.750 177.987 176.300 -0.106 0.000 0.978 111 D CA 1.442 55.380 54.000 -0.103 0.000 0.833 111 D CB -0.378 40.365 40.800 -0.095 0.000 0.961 111 D HN 0.410 nan 8.370 nan 0.000 0.470 112 K N -0.377 119.940 120.400 -0.138 0.000 2.057 112 K HA 0.023 4.267 4.320 -0.126 0.000 0.207 112 K C 2.404 178.942 176.600 -0.103 0.000 1.049 112 K CA 0.881 57.093 56.287 -0.126 0.000 0.931 112 K CB -0.195 32.212 32.500 -0.155 0.000 0.714 112 K HN 0.357 nan 8.250 nan 0.000 0.440 113 L N 1.129 122.281 121.223 -0.119 0.000 2.017 113 L HA -0.178 4.086 4.340 -0.126 0.000 0.208 113 L C 2.621 179.452 176.870 -0.065 0.000 1.073 113 L CA 1.245 56.033 54.840 -0.087 0.000 0.745 113 L CB -0.440 41.552 42.059 -0.112 0.000 0.894 113 L HN 0.174 nan 8.230 nan 0.000 0.432 114 K N 0.262 120.614 120.400 -0.080 0.000 2.152 114 K HA -0.184 4.060 4.320 -0.126 0.000 0.206 114 K C 1.501 178.092 176.600 -0.016 0.000 1.048 114 K CA 1.458 57.721 56.287 -0.040 0.000 0.933 114 K CB 0.025 32.506 32.500 -0.032 0.000 0.721 114 K HN 0.361 nan 8.250 nan 0.000 0.447 115 N N 0.047 118.731 118.700 -0.026 0.000 2.280 115 N HA 0.052 4.716 4.740 -0.126 0.000 0.192 115 N C -0.317 175.191 175.510 -0.003 0.000 1.109 115 N CA 0.186 53.228 53.050 -0.014 0.000 0.855 115 N CB 0.738 39.210 38.487 -0.025 0.000 0.974 115 N HN 0.154 nan 8.380 nan 0.000 0.482 116 A N 1.068 123.888 122.820 -0.001 0.000 2.302 116 A HA 0.388 4.632 4.320 -0.126 0.000 0.285 116 A C 0.241 177.852 177.584 0.045 0.000 1.105 116 A CA -0.285 51.766 52.037 0.022 0.000 0.816 116 A CB 0.893 19.907 19.000 0.023 0.000 1.067 116 A HN 0.098 nan 8.150 nan 0.000 0.489 117 K N 1.321 121.763 120.400 0.070 0.000 2.426 117 K HA 0.609 4.853 4.320 -0.126 0.000 0.254 117 K C -1.854 174.818 176.600 0.119 0.000 0.936 117 K CA -0.406 55.932 56.287 0.085 0.000 0.801 117 K CB 1.665 34.216 32.500 0.086 0.000 1.139 117 K HN 0.437 nan 8.250 nan 0.000 0.424 118 V N 4.026 124.006 119.914 0.110 0.000 2.588 118 V HA 0.343 4.387 4.120 -0.126 0.000 0.304 118 V C -0.560 175.595 176.094 0.102 0.000 1.042 118 V CA -1.029 61.350 62.300 0.133 0.000 0.877 118 V CB 1.833 33.726 31.823 0.116 0.000 0.996 118 V HN 0.537 nan 8.190 nan 0.000 0.425 119 V N 5.735 125.722 119.914 0.121 0.000 2.383 119 V HA 0.376 4.420 4.120 -0.126 0.000 0.275 119 V C 0.004 176.085 176.094 -0.020 0.000 1.036 119 V CA -0.374 61.916 62.300 -0.017 0.000 0.889 119 V CB 1.440 33.122 31.823 -0.234 0.000 0.985 119 V HN 0.584 nan 8.190 nan 0.000 0.459 120 I N 6.588 127.132 120.570 -0.043 0.000 2.282 120 I HA 0.220 4.314 4.170 -0.126 0.000 0.290 120 I C -0.175 175.891 176.117 -0.084 0.000 1.090 120 I CA -0.418 60.865 61.300 -0.028 0.000 1.231 120 I CB 0.965 38.964 38.000 -0.001 0.000 1.434 120 I HN 0.384 nan 8.210 nan 0.000 0.487 121 L N 6.689 127.845 121.223 -0.111 0.000 2.302 121 L HA 0.649 4.913 4.340 -0.126 0.000 0.285 121 L C 0.413 177.236 176.870 -0.077 0.000 1.090 121 L CA 0.244 54.989 54.840 -0.159 0.000 0.866 121 L CB 0.221 42.127 42.059 -0.255 0.000 1.244 121 L HN 0.786 nan 8.230 nan 0.000 0.435 122 G N 3.378 112.145 108.800 -0.055 0.000 3.448 122 G HA2 -0.141 3.744 3.960 -0.126 0.000 0.685 122 G HA3 -0.141 3.744 3.960 -0.126 0.000 0.685 122 G C -0.140 174.767 174.900 0.011 0.000 1.151 122 G CA -0.436 44.655 45.100 -0.014 0.000 1.023 122 G HN 0.650 nan 8.290 nan 0.000 0.499 123 C N 3.297 122.618 119.300 0.034 0.000 2.647 123 C HA 0.639 5.023 4.460 -0.126 0.000 0.296 123 C C 1.923 176.969 174.990 0.094 0.000 1.403 123 C CA 0.169 59.225 59.018 0.064 0.000 1.781 123 C CB -0.780 27.015 27.740 0.093 0.000 2.464 123 C HN 1.153 nan 8.230 nan 0.000 0.559 124 G N 0.723 109.569 108.800 0.077 0.000 2.735 124 G HA2 0.414 4.298 3.960 -0.126 0.000 0.192 124 G HA3 0.414 4.298 3.960 -0.126 0.000 0.192 124 G C 1.339 176.270 174.900 0.052 0.000 1.547 124 G CA 0.603 45.757 45.100 0.090 0.000 1.080 124 G HN 0.364 nan 8.290 nan 0.000 0.569 125 G N -0.377 108.479 108.800 0.093 0.000 2.440 125 G HA2 -0.171 3.713 3.960 -0.126 0.000 0.218 125 G HA3 -0.171 3.713 3.960 -0.126 0.000 0.218 125 G C 1.614 176.598 174.900 0.140 0.000 1.154 125 G CA 1.031 46.195 45.100 0.107 0.000 0.767 125 G HN 0.323 nan 8.290 nan 0.000 0.552 126 I N 1.594 122.249 120.570 0.142 0.000 2.202 126 I HA -0.056 4.038 4.170 -0.126 0.000 0.242 126 I C 3.085 179.256 176.117 0.090 0.000 1.091 126 I CA 1.425 62.798 61.300 0.122 0.000 1.368 126 I CB -1.554 36.509 38.000 0.105 0.000 1.058 126 I HN 0.246 nan 8.210 nan 0.000 0.410 127 G N 1.149 109.983 108.800 0.057 0.000 2.418 127 G HA2 -0.260 3.624 3.960 -0.126 0.000 0.217 127 G HA3 -0.260 3.624 3.960 -0.126 0.000 0.217 127 G C 1.524 176.419 174.900 -0.008 0.000 1.158 127 G CA 0.543 45.660 45.100 0.029 0.000 0.771 127 G HN 0.377 nan 8.290 nan 0.000 0.545 128 N N -0.010 118.652 118.700 -0.064 0.000 2.011 128 N HA -0.166 4.498 4.740 -0.126 0.000 0.199 128 N C 1.935 177.348 175.510 -0.162 0.000 1.047 128 N CA 1.483 54.417 53.050 -0.193 0.000 0.863 128 N CB -0.414 37.866 38.487 -0.344 0.000 1.056 128 N HN 0.371 nan 8.380 nan 0.000 0.427 129 H N 0.410 119.428 119.070 -0.086 0.000 2.357 129 H HA -0.036 4.462 4.556 -0.098 0.000 0.301 129 H C 2.310 177.617 175.328 -0.035 0.000 1.082 129 H CA 0.953 56.964 56.048 -0.062 0.000 1.342 129 H CB -0.032 29.698 29.762 -0.055 0.000 1.389 129 H HN 0.042 nan 8.280 nan 0.000 0.511 130 V N 1.158 121.128 119.914 0.092 0.000 2.295 130 V HA -0.262 3.783 4.120 -0.126 0.000 0.246 130 V C 2.796 178.911 176.094 0.035 0.000 1.049 130 V CA 1.992 64.327 62.300 0.058 0.000 1.024 130 V CB -0.724 31.135 31.823 0.060 0.000 0.648 130 V HN 0.533 nan 8.190 nan 0.000 0.447 131 S N 1.033 116.742 115.700 0.015 0.000 2.382 131 S HA -0.165 4.229 4.470 -0.126 0.000 0.228 131 S C 1.963 176.563 174.600 0.001 0.000 1.027 131 S CA 1.726 59.932 58.200 0.009 0.000 0.991 131 S CB -0.762 62.438 63.200 -0.000 0.000 0.823 131 S HN 0.497 nan 8.310 nan 0.000 0.469 132 V N 0.941 120.837 119.914 -0.031 0.000 2.453 132 V HA 0.000 4.045 4.120 -0.126 0.000 0.247 132 V C 2.452 178.548 176.094 0.004 0.000 1.048 132 V CA 1.298 63.580 62.300 -0.030 0.000 1.049 132 V CB -1.198 30.576 31.823 -0.082 0.000 0.672 132 V HN 0.465 nan 8.190 nan 0.000 0.457 133 I N 0.207 120.785 120.570 0.014 0.000 2.142 133 I HA -0.225 3.870 4.170 -0.126 0.000 0.240 133 I C 2.600 178.750 176.117 0.054 0.000 1.078 133 I CA 1.876 63.197 61.300 0.034 0.000 1.343 133 I CB -0.389 37.632 38.000 0.035 0.000 1.046 133 I HN 0.243 nan 8.210 nan 0.000 0.405 134 L N 0.435 121.691 121.223 0.054 0.000 2.083 134 L HA -0.203 4.061 4.340 -0.126 0.000 0.209 134 L C 2.858 179.770 176.870 0.070 0.000 1.083 134 L CA 1.293 56.173 54.840 0.065 0.000 0.752 134 L CB -0.784 41.313 42.059 0.064 0.000 0.899 134 L HN 0.268 nan 8.230 nan 0.000 0.433 135 A N 0.350 123.207 122.820 0.062 0.000 1.873 135 A HA -0.199 4.045 4.320 -0.126 0.000 0.215 135 A C 2.376 180.028 177.584 0.112 0.000 1.186 135 A CA 2.246 54.327 52.037 0.072 0.000 0.616 135 A CB -0.920 18.108 19.000 0.047 0.000 0.823 135 A HN 0.505 nan 8.150 nan 0.000 0.442 136 T N -3.785 110.832 114.554 0.105 0.000 3.088 136 T HA 0.068 4.342 4.350 -0.126 0.000 0.259 136 T C 1.599 176.449 174.700 0.250 0.000 1.122 136 T CA 1.295 63.477 62.100 0.137 0.000 1.095 136 T CB -0.024 68.883 68.868 0.064 0.000 0.930 136 T HN 0.184 nan 8.240 nan 0.000 0.508 137 S N 0.471 116.288 115.700 0.195 0.000 2.558 137 S HA 0.433 4.827 4.470 -0.126 0.000 0.217 137 S C 1.621 176.220 174.600 -0.001 0.000 0.975 137 S CA 0.367 58.673 58.200 0.177 0.000 0.912 137 S CB -0.156 63.119 63.200 0.126 0.000 0.776 137 S HN 0.969 nan 8.310 nan 0.000 0.526 138 G N 1.330 110.174 108.800 0.073 0.000 2.131 138 G HA2 -0.198 3.686 3.960 -0.126 0.000 0.201 138 G HA3 -0.198 3.686 3.960 -0.126 0.000 0.201 138 G C -0.102 174.759 174.900 -0.065 0.000 1.000 138 G CA -0.563 44.476 45.100 -0.101 0.000 0.680 138 G HN 0.363 nan 8.290 nan 0.000 0.514 139 I N 1.799 122.372 120.570 0.005 0.000 2.662 139 I HA 0.347 4.441 4.170 -0.126 0.000 0.285 139 I C 1.961 178.098 176.117 0.033 0.000 1.161 139 I CA 1.387 62.698 61.300 0.019 0.000 1.415 139 I CB 1.034 39.062 38.000 0.045 0.000 1.385 139 I HN 0.161 nan 8.210 nan 0.000 0.552 140 G N 5.168 113.982 108.800 0.023 0.000 2.448 140 G HA2 -0.139 3.745 3.960 -0.126 0.000 0.219 140 G HA3 -0.139 3.745 3.960 -0.126 0.000 0.219 140 G C 0.554 175.478 174.900 0.041 0.000 1.127 140 G CA 0.369 45.489 45.100 0.033 0.000 0.766 140 G HN 0.617 nan 8.290 nan 0.000 0.552 141 E N -0.610 119.616 120.200 0.043 0.000 2.291 141 E HA 0.511 4.786 4.350 -0.126 0.000 0.276 141 E C -1.460 175.169 176.600 0.048 0.000 0.896 141 E CA -0.624 55.802 56.400 0.044 0.000 0.774 141 E CB 1.596 31.321 29.700 0.042 0.000 1.227 141 E HN 0.049 nan 8.360 nan 0.000 0.413 142 I N 4.873 125.468 120.570 0.041 0.000 2.436 142 I HA 0.398 4.492 4.170 -0.126 0.000 0.289 142 I C -0.846 175.285 176.117 0.024 0.000 1.010 142 I CA -0.995 60.328 61.300 0.037 0.000 1.098 142 I CB 1.583 39.605 38.000 0.037 0.000 1.266 142 I HN 0.430 nan 8.210 nan 0.000 0.434 143 I N 6.965 127.542 120.570 0.013 0.000 2.382 143 I HA 0.339 4.433 4.170 -0.126 0.000 0.286 143 I C -0.378 175.720 176.117 -0.032 0.000 1.002 143 I CA -0.108 61.186 61.300 -0.011 0.000 1.135 143 I CB 1.372 39.360 38.000 -0.020 0.000 1.288 143 I HN 0.305 nan 8.210 nan 0.000 0.448 144 L N 7.281 128.489 121.223 -0.025 0.000 2.264 144 L HA 0.586 4.851 4.340 -0.126 0.000 0.289 144 L C -0.495 176.346 176.870 -0.047 0.000 1.044 144 L CA -0.316 54.510 54.840 -0.024 0.000 0.807 144 L CB 0.624 42.686 42.059 0.005 0.000 1.192 144 L HN 0.439 nan 8.230 nan 0.000 0.425 145 I N 3.343 123.870 120.570 -0.071 0.000 2.436 145 I HA 0.535 4.629 4.170 -0.126 0.000 0.289 145 I C -0.834 175.243 176.117 -0.067 0.000 1.010 145 I CA -0.262 60.982 61.300 -0.094 0.000 1.098 145 I CB 1.890 39.787 38.000 -0.171 0.000 1.266 145 I HN 0.592 nan 8.210 nan 0.000 0.434 146 D N 3.836 124.206 120.400 -0.049 0.000 2.842 146 D HA 0.058 4.622 4.640 -0.126 0.000 0.248 146 D C -0.820 175.464 176.300 -0.026 0.000 1.140 146 D CA -0.335 53.649 54.000 -0.027 0.000 0.728 146 D CB 1.617 42.420 40.800 0.004 0.000 1.595 146 D HN 0.482 nan 8.370 nan 0.000 0.450 147 N N 0.919 119.605 118.700 -0.023 0.000 2.227 147 N HA 0.117 4.781 4.740 -0.126 0.000 0.196 147 N C -0.698 174.799 175.510 -0.023 0.000 1.142 147 N CA 0.114 53.150 53.050 -0.023 0.000 0.887 147 N CB 0.539 39.013 38.487 -0.021 0.000 1.022 147 N HN 0.311 nan 8.380 nan 0.000 0.500 148 D N 0.200 120.589 120.400 -0.018 0.000 2.360 148 D HA 0.180 4.744 4.640 -0.126 0.000 0.242 148 D C -0.141 176.137 176.300 -0.036 0.000 1.184 148 D CA 0.443 54.430 54.000 -0.022 0.000 0.930 148 D CB 0.660 41.453 40.800 -0.013 0.000 1.161 148 D HN 0.029 nan 8.370 nan 0.000 0.447 149 Q N 0.029 119.801 119.800 -0.047 0.000 2.297 149 Q HA 0.534 4.798 4.340 -0.126 0.000 0.268 149 Q C -0.573 175.371 176.000 -0.093 0.000 1.045 149 Q CA -0.595 55.160 55.803 -0.080 0.000 0.861 149 Q CB 1.652 30.348 28.738 -0.071 0.000 1.344 149 Q HN 0.375 nan 8.270 nan 0.000 0.452 150 I N 1.870 122.337 120.570 -0.171 0.000 2.556 150 I HA 0.055 4.149 4.170 -0.126 0.000 0.284 150 I C 0.369 176.433 176.117 -0.088 0.000 1.114 150 I CA 0.335 61.521 61.300 -0.190 0.000 1.418 150 I CB 0.350 38.091 38.000 -0.430 0.000 1.394 150 I HN 0.453 nan 8.210 nan 0.000 0.552 151 E N 4.473 124.659 120.200 -0.024 0.000 2.264 151 E HA 0.170 4.444 4.350 -0.126 0.000 0.260 151 E C 0.439 177.050 176.600 0.017 0.000 0.961 151 E CA -0.755 55.641 56.400 -0.006 0.000 0.834 151 E CB 0.835 30.537 29.700 0.003 0.000 1.230 151 E HN 0.601 nan 8.360 nan 0.000 0.412 152 N N 0.049 118.756 118.700 0.012 0.000 2.381 152 N HA -0.143 4.521 4.740 -0.126 0.000 0.182 152 N C 1.298 176.828 175.510 0.033 0.000 1.025 152 N CA 1.767 54.829 53.050 0.022 0.000 0.888 152 N CB -0.524 37.969 38.487 0.011 0.000 0.965 152 N HN 0.494 nan 8.380 nan 0.000 0.438 153 T N -3.002 111.570 114.554 0.031 0.000 3.113 153 T HA 0.128 4.402 4.350 -0.126 0.000 0.256 153 T C 1.309 176.038 174.700 0.049 0.000 1.131 153 T CA 0.388 62.507 62.100 0.032 0.000 1.074 153 T CB -0.528 68.352 68.868 0.020 0.000 0.944 153 T HN 0.296 nan 8.240 nan 0.000 0.516 154 N N 1.083 119.830 118.700 0.077 0.000 2.354 154 N HA 0.183 4.847 4.740 -0.126 0.000 0.179 154 N C 1.489 177.063 175.510 0.107 0.000 1.021 154 N CA 0.359 53.480 53.050 0.118 0.000 0.887 154 N CB -0.247 38.370 38.487 0.217 0.000 0.974 154 N HN 0.319 nan 8.380 nan 0.000 0.437 155 L N 0.578 121.858 121.223 0.095 0.000 2.450 155 L HA -0.096 4.168 4.340 -0.126 0.000 0.224 155 L C 1.962 178.856 176.870 0.040 0.000 1.149 155 L CA 0.744 55.631 54.840 0.078 0.000 0.816 155 L CB -0.639 41.462 42.059 0.069 0.000 0.932 155 L HN 0.211 nan 8.230 nan 0.000 0.449 156 T N -0.255 114.318 114.554 0.032 0.000 2.708 156 T HA -0.166 4.109 4.350 -0.126 0.000 0.266 156 T C 2.027 176.724 174.700 -0.005 0.000 1.037 156 T CA 1.552 63.659 62.100 0.011 0.000 1.146 156 T CB 0.025 68.901 68.868 0.013 0.000 0.865 156 T HN 0.302 nan 8.240 nan 0.000 0.435 157 R N 0.107 120.609 120.500 0.004 0.000 2.257 157 R HA 0.273 4.537 4.340 -0.126 0.000 0.195 157 R C 0.816 177.145 176.300 0.049 0.000 0.921 157 R CA 0.185 56.292 56.100 0.012 0.000 1.069 157 R CB 0.330 30.629 30.300 -0.001 0.000 1.115 157 R HN 0.283 nan 8.270 nan 0.000 0.571 158 Q N 1.119 120.895 119.800 -0.039 0.000 2.678 158 Q HA 0.085 4.349 4.340 -0.126 0.000 0.222 158 Q C 0.535 176.331 176.000 -0.339 0.000 1.281 158 Q CA -0.124 55.529 55.803 -0.250 0.000 0.994 158 Q CB 1.401 29.958 28.738 -0.302 0.000 1.452 158 Q HN 0.040 nan 8.270 nan 0.000 0.570 159 V N 3.437 123.160 119.914 -0.319 0.000 2.913 159 V HA -0.181 3.863 4.120 -0.126 0.000 0.260 159 V C 1.307 177.254 176.094 -0.245 0.000 1.098 159 V CA 1.540 63.686 62.300 -0.256 0.000 1.121 159 V CB -0.033 31.565 31.823 -0.375 0.000 0.714 159 V HN 0.755 nan 8.190 nan 0.000 0.487 160 L N -0.885 120.117 121.223 -0.368 0.000 2.418 160 L HA 0.145 4.409 4.340 -0.126 0.000 0.218 160 L C 0.522 177.435 176.870 0.072 0.000 1.125 160 L CA 0.086 54.811 54.840 -0.192 0.000 0.835 160 L CB -0.281 41.646 42.059 -0.219 0.000 0.953 160 L HN 0.218 nan 8.230 nan 0.000 0.454 161 F N -0.422 119.506 119.950 -0.036 0.000 2.379 161 F HA 0.424 4.883 4.527 -0.115 0.000 0.332 161 F C 0.638 176.427 175.800 -0.019 0.000 1.096 161 F CA -1.276 56.711 58.000 -0.023 0.000 1.105 161 F CB 1.048 40.038 39.000 -0.016 0.000 1.189 161 F HN -0.261 nan 8.300 nan 0.000 0.515 162 S N 0.471 116.280 115.700 0.182 0.000 2.671 162 S HA 0.290 4.684 4.470 -0.126 0.000 0.299 162 S C 0.868 175.501 174.600 0.055 0.000 1.116 162 S CA -0.795 57.458 58.200 0.089 0.000 0.912 162 S CB 1.954 65.187 63.200 0.055 0.000 1.130 162 S HN 0.621 nan 8.310 nan 0.000 0.501 163 E N 1.026 121.247 120.200 0.035 0.000 2.086 163 E HA -0.241 4.033 4.350 -0.126 0.000 0.200 163 E C 0.607 177.207 176.600 0.000 0.000 1.012 163 E CA 1.593 58.003 56.400 0.017 0.000 0.812 163 E CB -0.130 29.578 29.700 0.012 0.000 0.743 163 E HN 0.470 nan 8.360 nan 0.000 0.453 164 D N 0.501 120.900 120.400 -0.001 0.000 2.311 164 D HA -0.125 4.439 4.640 -0.126 0.000 0.212 164 D C 1.004 177.285 176.300 -0.032 0.000 0.972 164 D CA 0.858 54.850 54.000 -0.013 0.000 0.887 164 D CB -0.173 40.622 40.800 -0.007 0.000 0.915 164 D HN 0.183 nan 8.370 nan 0.000 0.497 165 D N -0.391 119.984 120.400 -0.043 0.000 2.354 165 D HA -0.001 4.564 4.640 -0.126 0.000 0.209 165 D C 0.398 176.616 176.300 -0.137 0.000 1.015 165 D CA -0.007 53.933 54.000 -0.100 0.000 0.867 165 D CB 0.545 41.265 40.800 -0.132 0.000 0.933 165 D HN 0.016 nan 8.370 nan 0.000 0.520 166 V N 0.805 120.665 119.914 -0.090 0.000 2.584 166 V HA 0.243 4.287 4.120 -0.126 0.000 0.303 166 V C 1.676 177.720 176.094 -0.082 0.000 1.035 166 V CA 1.544 63.794 62.300 -0.083 0.000 1.172 166 V CB 0.582 32.380 31.823 -0.043 0.000 0.896 166 V HN 0.529 nan 8.190 nan 0.000 0.486 167 G N 4.363 113.107 108.800 -0.092 0.000 2.232 167 G HA2 -0.196 3.688 3.960 -0.126 0.000 0.226 167 G HA3 -0.196 3.688 3.960 -0.126 0.000 0.226 167 G C 0.229 175.074 174.900 -0.092 0.000 0.996 167 G CA 0.075 45.128 45.100 -0.077 0.000 0.626 167 G HN 0.613 nan 8.290 nan 0.000 0.509 168 K N 0.884 121.207 120.400 -0.127 0.000 2.090 168 K HA 0.471 4.715 4.320 -0.126 0.000 0.250 168 K C 0.196 176.699 176.600 -0.162 0.000 1.004 168 K CA -0.834 55.373 56.287 -0.134 0.000 0.919 168 K CB 0.368 32.779 32.500 -0.147 0.000 1.045 168 K HN 0.124 nan 8.250 nan 0.000 0.471 169 N N 1.864 120.488 118.700 -0.127 0.000 2.454 169 N HA -0.034 4.630 4.740 -0.126 0.000 0.254 169 N C 0.628 176.036 175.510 -0.171 0.000 1.228 169 N CA 0.329 53.310 53.050 -0.115 0.000 0.900 169 N CB 0.720 39.165 38.487 -0.069 0.000 1.089 169 N HN 0.439 nan 8.380 nan 0.000 0.449 170 K N 0.507 120.822 120.400 -0.141 0.000 2.026 170 K HA -0.146 4.098 4.320 -0.126 0.000 0.208 170 K C 1.885 178.515 176.600 0.051 0.000 1.048 170 K CA 1.831 58.061 56.287 -0.096 0.000 0.929 170 K CB -0.307 32.265 32.500 0.121 0.000 0.713 170 K HN 0.718 nan 8.250 nan 0.000 0.439 171 T N -0.617 113.958 114.554 0.035 0.000 2.833 171 T HA -0.201 4.073 4.350 -0.126 0.000 0.269 171 T C 1.877 176.593 174.700 0.025 0.000 1.054 171 T CA 1.393 63.517 62.100 0.040 0.000 1.135 171 T CB -0.148 68.725 68.868 0.009 0.000 0.869 171 T HN 0.304 nan 8.240 nan 0.000 0.466 172 E N 0.535 120.728 120.200 -0.012 0.000 2.031 172 E HA -0.118 4.156 4.350 -0.126 0.000 0.193 172 E C 2.219 178.817 176.600 -0.004 0.000 0.994 172 E CA 1.461 57.849 56.400 -0.019 0.000 0.800 172 E CB -0.114 29.558 29.700 -0.045 0.000 0.752 172 E HN 0.468 nan 8.360 nan 0.000 0.447 173 V N 1.326 121.226 119.914 -0.023 0.000 2.453 173 V HA -0.226 3.819 4.120 -0.126 0.000 0.247 173 V C 2.389 178.578 176.094 0.158 0.000 1.048 173 V CA 1.320 63.635 62.300 0.025 0.000 1.049 173 V CB -0.396 31.362 31.823 -0.108 0.000 0.672 173 V HN 0.317 nan 8.190 nan 0.000 0.457 174 I N 0.141 120.860 120.570 0.250 0.000 2.127 174 I HA -0.322 3.773 4.170 -0.126 0.000 0.241 174 I C 2.625 178.796 176.117 0.089 0.000 1.075 174 I CA 2.093 63.509 61.300 0.193 0.000 1.334 174 I CB -0.505 37.595 38.000 0.167 0.000 1.040 174 I HN 0.290 nan 8.210 nan 0.000 0.405 175 K N 1.290 121.729 120.400 0.065 0.000 2.034 175 K HA -0.298 3.946 4.320 -0.126 0.000 0.214 175 K C 2.376 178.996 176.600 0.034 0.000 1.051 175 K CA 2.057 58.368 56.287 0.039 0.000 0.931 175 K CB -0.246 32.270 32.500 0.026 0.000 0.715 175 K HN 0.140 nan 8.250 nan 0.000 0.446 176 R N 0.402 120.922 120.500 0.034 0.000 2.112 176 R HA -0.184 4.080 4.340 -0.126 0.000 0.242 176 R C 1.945 178.262 176.300 0.029 0.000 1.137 176 R CA 2.096 58.212 56.100 0.026 0.000 0.944 176 R CB -0.107 30.207 30.300 0.022 0.000 0.857 176 R HN 0.269 nan 8.270 nan 0.000 0.435 177 E N 0.521 120.747 120.200 0.044 0.000 2.158 177 E HA -0.110 4.164 4.350 -0.126 0.000 0.191 177 E C 2.149 178.758 176.600 0.015 0.000 0.982 177 E CA 0.742 57.161 56.400 0.032 0.000 0.823 177 E CB -0.098 29.631 29.700 0.048 0.000 0.766 177 E HN 0.442 nan 8.360 nan 0.000 0.468 178 L N 0.360 121.594 121.223 0.020 0.000 2.017 178 L HA -0.157 4.107 4.340 -0.126 0.000 0.208 178 L C 2.501 179.382 176.870 0.018 0.000 1.073 178 L CA 1.008 55.857 54.840 0.015 0.000 0.745 178 L CB -0.456 41.617 42.059 0.022 0.000 0.894 178 L HN 0.115 nan 8.230 nan 0.000 0.432 179 L N -0.576 120.659 121.223 0.019 0.000 2.291 179 L HA -0.149 4.115 4.340 -0.126 0.000 0.214 179 L C 2.405 179.281 176.870 0.010 0.000 1.120 179 L CA 0.887 55.738 54.840 0.017 0.000 0.799 179 L CB -0.330 41.739 42.059 0.017 0.000 0.925 179 L HN 0.218 nan 8.230 nan 0.000 0.446 180 K N -0.140 120.265 120.400 0.008 0.000 2.288 180 K HA -0.083 4.161 4.320 -0.126 0.000 0.201 180 K C 2.138 178.735 176.600 -0.005 0.000 1.048 180 K CA 0.856 57.144 56.287 0.001 0.000 0.956 180 K CB 0.109 32.611 32.500 0.002 0.000 0.746 180 K HN 0.229 nan 8.250 nan 0.000 0.461 181 R N -0.204 120.294 120.500 -0.003 0.000 2.128 181 R HA 0.076 4.340 4.340 -0.126 0.000 0.211 181 R C 0.367 176.663 176.300 -0.007 0.000 1.067 181 R CA 0.505 56.599 56.100 -0.009 0.000 1.010 181 R CB 0.317 30.613 30.300 -0.007 0.000 0.922 181 R HN -0.049 nan 8.270 nan 0.000 0.457 182 N N -0.263 118.443 118.700 0.010 0.000 2.653 182 N HA 0.015 4.679 4.740 -0.126 0.000 0.261 182 N C -0.529 174.998 175.510 0.028 0.000 1.216 182 N CA -0.106 52.957 53.050 0.021 0.000 0.784 182 N CB 1.479 40.005 38.487 0.064 0.000 1.327 182 N HN 0.002 nan 8.380 nan 0.000 0.539 183 S N 1.194 116.902 115.700 0.015 0.000 2.603 183 S HA 0.076 4.470 4.470 -0.126 0.000 0.220 183 S C 0.759 175.375 174.600 0.027 0.000 0.967 183 S CA 0.314 58.524 58.200 0.017 0.000 0.920 183 S CB 0.021 63.225 63.200 0.007 0.000 0.773 183 S HN 0.528 nan 8.310 nan 0.000 0.529 184 E N 1.004 121.229 120.200 0.042 0.000 2.479 184 E HA 0.290 4.564 4.350 -0.126 0.000 0.193 184 E C 0.698 177.342 176.600 0.074 0.000 1.049 184 E CA -0.095 56.340 56.400 0.059 0.000 0.870 184 E CB 0.148 29.894 29.700 0.076 0.000 0.944 184 E HN 0.833 nan 8.360 nan 0.000 0.492 185 I N -3.281 117.331 120.570 0.070 0.000 3.204 185 I HA 0.491 4.585 4.170 -0.126 0.000 0.313 185 I C 0.003 176.147 176.117 0.045 0.000 1.082 185 I CA -1.086 60.253 61.300 0.064 0.000 1.033 185 I CB 1.786 39.829 38.000 0.073 0.000 1.304 185 I HN -0.291 nan 8.210 nan 0.000 0.536 186 S N 1.558 117.283 115.700 0.041 0.000 2.482 186 S HA 0.734 5.128 4.470 -0.126 0.000 0.303 186 S C -0.934 173.685 174.600 0.031 0.000 1.091 186 S CA -0.476 57.743 58.200 0.033 0.000 1.057 186 S CB 1.294 64.512 63.200 0.030 0.000 1.031 186 S HN 0.499 nan 8.310 nan 0.000 0.485 187 V N 4.273 124.203 119.914 0.026 0.000 2.525 187 V HA 0.558 4.602 4.120 -0.126 0.000 0.299 187 V C -0.356 175.748 176.094 0.017 0.000 1.034 187 V CA -0.632 61.681 62.300 0.023 0.000 0.863 187 V CB 1.700 33.538 31.823 0.025 0.000 0.999 187 V HN 0.918 nan 8.190 nan 0.000 0.423 188 S N 3.525 119.233 115.700 0.013 0.000 2.648 188 S HA 0.782 5.176 4.470 -0.126 0.000 0.305 188 S C -0.854 173.745 174.600 -0.002 0.000 1.094 188 S CA -0.962 57.241 58.200 0.005 0.000 0.983 188 S CB 2.044 65.247 63.200 0.004 0.000 1.101 188 S HN 0.807 nan 8.310 nan 0.000 0.514 189 E N 0.543 120.739 120.200 -0.008 0.000 2.272 189 E HA 0.576 4.850 4.350 -0.126 0.000 0.269 189 E C -1.406 175.178 176.600 -0.026 0.000 0.877 189 E CA -0.515 55.876 56.400 -0.016 0.000 0.755 189 E CB 1.988 31.682 29.700 -0.010 0.000 1.192 189 E HN 0.376 nan 8.360 nan 0.000 0.422 190 I N 1.757 122.302 120.570 -0.041 0.000 2.418 190 I HA 0.385 4.479 4.170 -0.126 0.000 0.287 190 I C -0.425 175.662 176.117 -0.049 0.000 1.008 190 I CA -0.865 60.406 61.300 -0.048 0.000 1.104 190 I CB 1.830 39.789 38.000 -0.068 0.000 1.264 190 I HN 0.611 nan 8.210 nan 0.000 0.438 191 A N 7.709 130.506 122.820 -0.039 0.000 2.437 191 A HA 0.614 4.858 4.320 -0.126 0.000 0.303 191 A C -0.792 176.767 177.584 -0.042 0.000 1.324 191 A CA 0.001 52.016 52.037 -0.037 0.000 0.983 191 A CB -0.116 18.866 19.000 -0.029 0.000 1.142 191 A HN 0.592 nan 8.150 nan 0.000 0.541 192 L N 2.790 123.984 121.223 -0.050 0.000 2.493 192 L HA 0.457 4.721 4.340 -0.126 0.000 0.265 192 L C -1.084 175.757 176.870 -0.047 0.000 0.954 192 L CA -0.269 54.538 54.840 -0.055 0.000 0.844 192 L CB 1.987 43.996 42.059 -0.085 0.000 1.302 192 L HN 0.657 nan 8.230 nan 0.000 0.405 193 N N 4.784 123.466 118.700 -0.030 0.000 2.372 193 N HA 0.471 5.135 4.740 -0.126 0.000 0.285 193 N C -1.098 174.415 175.510 0.004 0.000 1.008 193 N CA -0.465 52.579 53.050 -0.010 0.000 0.880 193 N CB 1.765 40.255 38.487 0.005 0.000 1.239 193 N HN 0.616 nan 8.380 nan 0.000 0.484 194 I N 3.948 124.533 120.570 0.024 0.000 2.278 194 I HA 0.069 4.163 4.170 -0.126 0.000 0.296 194 I C 1.108 177.335 176.117 0.184 0.000 1.121 194 I CA -0.362 60.978 61.300 0.067 0.000 1.267 194 I CB 0.207 38.243 38.000 0.060 0.000 1.447 194 I HN 0.402 nan 8.210 nan 0.000 0.509 195 N N 3.970 122.746 118.700 0.126 0.000 2.368 195 N HA 0.068 4.732 4.740 -0.126 0.000 0.176 195 N C 0.118 175.712 175.510 0.140 0.000 1.021 195 N CA 0.691 53.839 53.050 0.163 0.000 0.888 195 N CB 0.347 38.879 38.487 0.075 0.000 0.995 195 N HN 0.521 nan 8.380 nan 0.000 0.437 196 D N -1.394 118.935 120.400 -0.119 0.000 2.552 196 D HA 0.059 4.623 4.640 -0.126 0.000 0.239 196 D C 0.417 176.277 176.300 -0.734 0.000 1.139 196 D CA -0.666 52.991 54.000 -0.572 0.000 0.914 196 D CB 1.641 42.268 40.800 -0.289 0.000 1.461 196 D HN -0.124 nan 8.370 nan 0.000 0.462 197 Y N 1.042 120.585 120.300 -1.261 0.000 2.151 197 Y HA -0.303 4.171 4.550 -0.127 0.000 0.284 197 Y C 2.381 178.131 175.900 -0.250 0.000 1.166 197 Y CA 2.558 60.211 58.100 -0.744 0.000 1.163 197 Y CB -0.270 37.772 38.460 -0.697 0.000 0.974 197 Y HN 0.430 nan 8.280 nan 0.000 0.511 198 T N -0.467 114.025 114.554 -0.103 0.000 2.849 198 T HA -0.173 4.101 4.350 -0.126 0.000 0.270 198 T C 1.350 176.062 174.700 0.020 0.000 1.066 198 T CA 1.788 63.919 62.100 0.053 0.000 1.130 198 T CB -0.476 68.413 68.868 0.035 0.000 0.864 198 T HN 0.457 nan 8.240 nan 0.000 0.481 199 D N 0.893 121.223 120.400 -0.116 0.000 2.218 199 D HA -0.009 4.555 4.640 -0.126 0.000 0.204 199 D C 1.929 178.109 176.300 -0.201 0.000 0.976 199 D CA 0.596 54.528 54.000 -0.114 0.000 0.853 199 D CB -0.333 40.408 40.800 -0.097 0.000 0.939 199 D HN 0.431 nan 8.370 nan 0.000 0.481 200 L N -0.154 120.835 121.223 -0.390 0.000 2.353 200 L HA -0.149 4.115 4.340 -0.126 0.000 0.220 200 L C 1.753 178.167 176.870 -0.761 0.000 1.133 200 L CA 0.871 55.299 54.840 -0.686 0.000 0.798 200 L CB -0.441 40.986 42.059 -1.053 0.000 0.922 200 L HN 0.133 nan 8.230 nan 0.000 0.445 201 H N -0.120 118.736 119.070 -0.355 0.000 2.491 201 H HA -0.075 4.406 4.556 -0.125 0.000 0.290 201 H C 2.336 177.647 175.328 -0.028 0.000 1.050 201 H CA 1.448 57.473 56.048 -0.038 0.000 1.309 201 H CB -0.015 29.779 29.762 0.053 0.000 1.392 201 H HN 0.325 nan 8.280 nan 0.000 0.554 202 K N 1.097 121.493 120.400 -0.006 0.000 2.459 202 K HA 0.201 4.446 4.320 -0.126 0.000 0.193 202 K C 0.596 177.146 176.600 -0.083 0.000 1.030 202 K CA 0.518 56.788 56.287 -0.027 0.000 1.026 202 K CB -0.415 32.057 32.500 -0.046 0.000 0.809 202 K HN 0.082 nan 8.250 nan 0.000 0.504 203 V N 3.493 123.308 119.914 -0.164 0.000 2.461 203 V HA 0.228 4.272 4.120 -0.126 0.000 0.275 203 V C -2.175 173.921 176.094 0.003 0.000 1.047 203 V CA -2.118 60.027 62.300 -0.259 0.000 0.955 203 V CB 1.136 32.524 31.823 -0.724 0.000 0.988 203 V HN 0.369 nan 8.190 nan 0.000 0.471 204 P HA 0.166 nan 4.420 nan 0.000 0.274 204 P C -0.117 177.401 177.300 0.362 0.000 1.231 204 P CA -0.450 62.746 63.100 0.159 0.000 0.790 204 P CB 0.848 32.598 31.700 0.082 0.000 0.951 205 E N 0.217 120.603 120.200 0.310 0.000 2.467 205 E HA 0.314 4.588 4.350 -0.126 0.000 0.264 205 E C -0.461 176.314 176.600 0.291 0.000 1.020 205 E CA 0.124 56.702 56.400 0.297 0.000 0.945 205 E CB 0.203 30.006 29.700 0.170 0.000 0.942 205 E HN 0.588 nan 8.360 nan 0.000 0.449 206 A N 3.402 126.397 122.820 0.291 0.000 2.586 206 A HA 0.228 4.472 4.320 -0.126 0.000 0.290 206 A C -0.302 177.398 177.584 0.193 0.000 1.086 206 A CA -0.547 51.638 52.037 0.248 0.000 0.665 206 A CB 0.917 20.115 19.000 0.330 0.000 1.279 206 A HN 0.659 nan 8.150 nan 0.000 0.423 207 D N -0.415 120.092 120.400 0.179 0.000 2.149 207 D HA 0.049 4.613 4.640 -0.126 0.000 0.198 207 D C 0.404 176.866 176.300 0.270 0.000 0.990 207 D CA 2.461 56.581 54.000 0.200 0.000 0.839 207 D CB 0.171 41.074 40.800 0.172 0.000 0.948 207 D HN 0.465 nan 8.370 nan 0.000 0.460 208 I N -1.430 119.293 120.570 0.256 0.000 2.828 208 I HA 0.187 4.281 4.170 -0.126 0.000 0.295 208 I C -1.667 174.686 176.117 0.394 0.000 1.459 208 I CA -0.918 60.515 61.300 0.221 0.000 1.015 208 I CB 1.356 39.435 38.000 0.133 0.000 1.345 208 I HN -0.203 nan 8.210 nan 0.000 0.449 209 W N 6.362 127.727 121.300 0.108 0.000 2.361 209 W HA 0.508 5.090 4.660 -0.131 0.000 0.309 209 W C -0.508 176.072 176.519 0.102 0.000 1.122 209 W CA -0.935 56.471 57.345 0.100 0.000 1.208 209 W CB 1.305 30.831 29.460 0.110 0.000 1.246 209 W HN 0.010 nan 8.180 nan 0.000 0.490 210 V N 5.420 125.486 119.914 0.253 0.000 2.334 210 V HA 0.206 4.250 4.120 -0.126 0.000 0.267 210 V C -0.085 176.088 176.094 0.132 0.000 1.040 210 V CA -0.806 61.598 62.300 0.173 0.000 0.866 210 V CB 0.587 32.478 31.823 0.115 0.000 1.019 210 V HN 0.209 nan 8.190 nan 0.000 0.468 211 V N 5.128 125.135 119.914 0.155 0.000 2.328 211 V HA 0.331 4.375 4.120 -0.126 0.000 0.278 211 V C 0.835 176.951 176.094 0.037 0.000 1.021 211 V CA 0.261 62.606 62.300 0.076 0.000 0.838 211 V CB 1.235 33.095 31.823 0.062 0.000 0.999 211 V HN 0.994 nan 8.190 nan 0.000 0.447 212 S N 2.760 118.464 115.700 0.007 0.000 2.604 212 S HA 0.352 4.746 4.470 -0.126 0.000 0.235 212 S C 0.943 175.524 174.600 -0.032 0.000 1.043 212 S CA 0.353 58.545 58.200 -0.013 0.000 0.997 212 S CB 0.469 63.675 63.200 0.011 0.000 0.956 212 S HN 0.914 nan 8.310 nan 0.000 0.535 213 A N 1.475 124.278 122.820 -0.028 0.000 2.546 213 A HA 0.455 4.699 4.320 -0.126 0.000 0.243 213 A C 0.765 178.329 177.584 -0.033 0.000 1.063 213 A CA 0.652 52.680 52.037 -0.015 0.000 0.757 213 A CB -0.506 18.478 19.000 -0.027 0.000 0.991 213 A HN 0.711 nan 8.150 nan 0.000 0.503 214 D N 1.658 122.077 120.400 0.031 0.000 2.620 214 D HA 0.438 5.002 4.640 -0.126 0.000 0.260 214 D C -0.234 176.028 176.300 -0.065 0.000 1.367 214 D CA -0.155 53.827 54.000 -0.031 0.000 0.805 214 D CB -0.115 40.661 40.800 -0.040 0.000 1.096 214 D HN 0.769 nan 8.370 nan 0.000 0.488 215 H N 0.275 119.305 119.070 -0.065 0.000 2.589 215 H HA 0.531 5.010 4.556 -0.129 0.000 0.351 215 H C -2.172 173.111 175.328 -0.076 0.000 1.074 215 H CA -1.262 54.762 56.048 -0.041 0.000 1.203 215 H CB 2.527 32.294 29.762 0.008 0.000 1.558 215 H HN 0.117 nan 8.280 nan 0.000 0.522 216 P HA -0.022 nan 4.420 nan 0.000 0.293 216 P C 0.972 178.113 177.300 -0.265 0.000 1.298 216 P CA -0.443 62.599 63.100 -0.096 0.000 0.757 216 P CB 0.716 32.401 31.700 -0.024 0.000 1.262 217 F N 0.494 120.245 119.950 -0.333 0.000 2.161 217 F HA -0.151 4.299 4.527 -0.127 0.000 0.300 217 F C 1.125 176.712 175.800 -0.354 0.000 1.089 217 F CA 1.644 59.458 58.000 -0.310 0.000 1.282 217 F CB -2.029 36.843 39.000 -0.213 0.000 1.010 217 F HN 0.152 nan 8.300 nan 0.000 0.485 218 N N 1.228 119.066 118.700 -1.437 0.000 2.295 218 N HA -0.005 4.659 4.740 -0.126 0.000 0.221 218 N C 1.188 175.904 175.510 -1.324 0.000 1.129 218 N CA 0.252 52.481 53.050 -1.368 0.000 0.836 218 N CB -0.421 37.153 38.487 -1.521 0.000 1.040 218 N HN 0.445 nan 8.380 nan 0.000 0.494 219 L N 1.462 122.059 121.223 -1.043 0.000 2.012 219 L HA -0.081 4.183 4.340 -0.126 0.000 0.210 219 L C 2.031 178.615 176.870 -0.476 0.000 1.073 219 L CA 1.510 55.893 54.840 -0.761 0.000 0.748 219 L CB -0.564 41.251 42.059 -0.406 0.000 0.891 219 L HN 0.354 nan 8.230 nan 0.000 0.431 220 I N -2.489 117.785 120.570 -0.492 0.000 2.264 220 I HA -0.274 3.821 4.170 -0.126 0.000 0.248 220 I C 1.984 177.795 176.117 -0.510 0.000 1.111 220 I CA 2.090 63.072 61.300 -0.530 0.000 1.382 220 I CB -1.041 36.539 38.000 -0.700 0.000 1.060 220 I HN 0.310 nan 8.210 nan 0.000 0.418 221 N N 0.650 119.083 118.700 -0.446 0.000 2.120 221 N HA -0.156 4.508 4.740 -0.126 0.000 0.188 221 N C 1.553 177.080 175.510 0.028 0.000 1.024 221 N CA 1.733 54.658 53.050 -0.209 0.000 0.852 221 N CB -0.248 38.121 38.487 -0.196 0.000 1.003 221 N HN 0.424 nan 8.380 nan 0.000 0.424 222 W N 0.917 122.170 121.300 -0.078 0.000 2.355 222 W HA -0.011 4.574 4.660 -0.125 0.000 0.309 222 W C 2.138 178.695 176.519 0.062 0.000 1.206 222 W CA 0.200 57.614 57.345 0.115 0.000 1.284 222 W CB -1.293 28.229 29.460 0.103 0.000 1.145 222 W HN -0.102 nan 8.180 nan 0.000 0.502 223 V N 0.943 120.916 119.914 0.098 0.000 2.287 223 V HA -0.345 3.699 4.120 -0.126 0.000 0.248 223 V C 2.150 178.104 176.094 -0.233 0.000 1.053 223 V CA 2.401 64.660 62.300 -0.069 0.000 1.027 223 V CB -1.156 30.530 31.823 -0.229 0.000 0.646 223 V HN 0.185 nan 8.190 nan 0.000 0.447 224 N N 0.192 118.692 118.700 -0.333 0.000 2.058 224 N HA -0.198 4.466 4.740 -0.126 0.000 0.191 224 N C 1.812 177.275 175.510 -0.079 0.000 1.037 224 N CA 1.744 54.640 53.050 -0.256 0.000 0.848 224 N CB -0.196 38.228 38.487 -0.105 0.000 1.021 224 N HN 0.404 nan 8.380 nan 0.000 0.422 225 K N -0.961 119.474 120.400 0.057 0.000 2.044 225 K HA -0.246 3.998 4.320 -0.126 0.000 0.210 225 K C 2.029 178.744 176.600 0.193 0.000 1.049 225 K CA 1.773 58.137 56.287 0.129 0.000 0.927 225 K CB -0.471 32.139 32.500 0.184 0.000 0.713 225 K HN 0.301 nan 8.250 nan 0.000 0.443 226 Y N 1.069 121.477 120.300 0.180 0.000 2.097 226 Y HA -0.350 4.124 4.550 -0.127 0.000 0.282 226 Y C 2.359 178.196 175.900 -0.105 0.000 1.152 226 Y CA 1.552 59.658 58.100 0.009 0.000 1.136 226 Y CB -0.472 37.863 38.460 -0.208 0.000 0.975 226 Y HN 0.097 nan 8.280 nan 0.000 0.498 227 C N -0.990 118.289 119.300 -0.035 0.000 2.425 227 C HA -0.152 4.232 4.460 -0.126 0.000 0.277 227 C C 2.806 177.765 174.990 -0.052 0.000 1.280 227 C CA 0.964 59.901 59.018 -0.135 0.000 1.744 227 C CB -1.269 26.446 27.740 -0.041 0.000 1.989 227 C HN 0.520 nan 8.230 nan 0.000 0.491 228 V N 0.894 120.746 119.914 -0.104 0.000 2.287 228 V HA -0.247 3.797 4.120 -0.126 0.000 0.248 228 V C 2.567 178.653 176.094 -0.012 0.000 1.053 228 V CA 2.010 64.297 62.300 -0.022 0.000 1.027 228 V CB -0.579 31.193 31.823 -0.084 0.000 0.646 228 V HN 0.526 nan 8.190 nan 0.000 0.447 229 R N -0.053 120.393 120.500 -0.091 0.000 2.115 229 R HA 0.049 4.314 4.340 -0.126 0.000 0.226 229 R C 2.092 178.279 176.300 -0.188 0.000 1.100 229 R CA 1.199 57.232 56.100 -0.113 0.000 0.980 229 R CB -0.370 29.873 30.300 -0.095 0.000 0.875 229 R HN 0.508 nan 8.270 nan 0.000 0.445 230 A N 0.767 123.389 122.820 -0.329 0.000 2.251 230 A HA 0.043 4.287 4.320 -0.126 0.000 0.209 230 A C -0.002 177.489 177.584 -0.156 0.000 1.187 230 A CA -0.048 51.792 52.037 -0.327 0.000 0.823 230 A CB -0.192 18.449 19.000 -0.598 0.000 0.846 230 A HN 0.431 nan 8.150 nan 0.000 0.486 231 N N -0.919 117.734 118.700 -0.077 0.000 2.725 231 N HA -0.193 4.471 4.740 -0.126 0.000 0.251 231 N C -0.227 175.262 175.510 -0.035 0.000 1.031 231 N CA 1.118 54.161 53.050 -0.012 0.000 0.720 231 N CB -1.062 37.411 38.487 -0.024 0.000 0.930 231 N HN 0.712 nan 8.380 nan 0.000 0.543 232 Q N 0.161 119.929 119.800 -0.053 0.000 2.333 232 Q HA 0.512 4.776 4.340 -0.126 0.000 0.265 232 Q C -2.805 173.161 176.000 -0.057 0.000 0.989 232 Q CA -2.209 53.492 55.803 -0.170 0.000 0.842 232 Q CB 1.486 29.927 28.738 -0.496 0.000 1.262 232 Q HN -0.001 nan 8.270 nan 0.000 0.451 233 P HA 0.122 nan 4.420 nan 0.000 0.271 233 P C -1.599 175.674 177.300 -0.045 0.000 1.216 233 P CA 0.183 63.200 63.100 -0.139 0.000 0.776 233 P CB 0.131 31.696 31.700 -0.226 0.000 0.881 234 Y N 1.590 121.855 120.300 -0.060 0.000 2.597 234 Y HA 0.786 5.258 4.550 -0.129 0.000 0.340 234 Y C -1.712 174.192 175.900 0.007 0.000 1.097 234 Y CA -1.658 56.455 58.100 0.021 0.000 1.037 234 Y CB 1.196 39.709 38.460 0.089 0.000 1.305 234 Y HN 0.281 nan 8.280 nan 0.000 0.463 235 I N 2.575 123.254 120.570 0.182 0.000 2.647 235 I HA 0.432 4.526 4.170 -0.126 0.000 0.295 235 I C -1.516 174.764 176.117 0.271 0.000 1.078 235 I CA -0.801 60.563 61.300 0.108 0.000 1.048 235 I CB 1.826 39.852 38.000 0.044 0.000 1.239 235 I HN 0.957 nan 8.210 nan 0.000 0.421 236 N N 5.059 123.904 118.700 0.241 0.000 2.456 236 N HA 0.810 5.474 4.740 -0.126 0.000 0.296 236 N C -1.353 174.255 175.510 0.164 0.000 1.102 236 N CA -0.389 52.779 53.050 0.198 0.000 0.924 236 N CB 1.717 40.322 38.487 0.198 0.000 1.186 236 N HN 0.698 nan 8.380 nan 0.000 0.492 237 A N 1.294 124.187 122.820 0.122 0.000 2.589 237 A HA 0.775 5.019 4.320 -0.126 0.000 0.296 237 A C -0.339 177.269 177.584 0.040 0.000 1.062 237 A CA -0.053 52.065 52.037 0.136 0.000 0.686 237 A CB 1.529 20.625 19.000 0.160 0.000 1.282 237 A HN 0.883 nan 8.150 nan 0.000 0.404 238 G N -0.342 108.476 108.800 0.030 0.000 2.552 238 G HA2 0.633 4.517 3.960 -0.126 0.000 0.137 238 G HA3 0.633 4.517 3.960 -0.126 0.000 0.137 238 G C -1.429 173.456 174.900 -0.026 0.000 1.135 238 G CA 0.571 45.566 45.100 -0.174 0.000 1.047 238 G HN 2.168 nan 8.290 nan 0.000 0.501 239 Y N -2.047 118.294 120.300 0.069 0.000 2.604 239 Y HA 0.667 5.132 4.550 -0.142 0.000 0.331 239 Y C -0.939 174.997 175.900 0.059 0.000 1.158 239 Y CA -1.498 56.632 58.100 0.050 0.000 1.056 239 Y CB 1.479 39.969 38.460 0.051 0.000 1.330 239 Y HN 0.521 nan 8.280 nan 0.000 0.457 240 V N 4.037 124.067 119.914 0.193 0.000 2.266 240 V HA 0.308 4.353 4.120 -0.126 0.000 0.271 240 V C -0.057 176.136 176.094 0.165 0.000 1.032 240 V CA -0.623 61.774 62.300 0.161 0.000 0.806 240 V CB -0.182 31.652 31.823 0.019 0.000 1.052 240 V HN 0.940 nan 8.190 nan 0.000 0.449 241 N N 4.460 123.326 118.700 0.277 0.000 1.518 241 N HA -0.321 4.343 4.740 -0.126 0.000 0.146 241 N C 1.058 176.607 175.510 0.066 0.000 0.621 241 N CA 2.459 55.601 53.050 0.154 0.000 1.108 241 N CB -0.720 37.835 38.487 0.113 0.000 1.310 241 N HN 0.951 nan 8.380 nan 0.000 0.457 242 D N 0.995 121.398 120.400 0.004 0.000 2.355 242 D HA 0.220 4.784 4.640 -0.126 0.000 0.218 242 D C 0.505 176.775 176.300 -0.049 0.000 1.004 242 D CA 0.386 54.380 54.000 -0.009 0.000 0.880 242 D CB -0.074 40.709 40.800 -0.028 0.000 0.911 242 D HN 0.518 nan 8.370 nan 0.000 0.528 243 I N 1.238 121.728 120.570 -0.134 0.000 2.315 243 I HA 0.359 4.453 4.170 -0.126 0.000 0.291 243 I C 0.188 176.292 176.117 -0.022 0.000 1.006 243 I CA -1.269 59.886 61.300 -0.242 0.000 1.265 243 I CB 1.393 39.020 38.000 -0.621 0.000 1.387 243 I HN -0.003 nan 8.210 nan 0.000 0.475 244 A N 6.991 129.841 122.820 0.051 0.000 2.450 244 A HA 0.550 4.794 4.320 -0.126 0.000 0.255 244 A C -0.268 177.418 177.584 0.169 0.000 1.096 244 A CA -0.157 51.969 52.037 0.148 0.000 0.778 244 A CB 0.329 19.417 19.000 0.147 0.000 1.031 244 A HN 0.509 nan 8.150 nan 0.000 0.494 245 V N 3.470 123.503 119.914 0.199 0.000 2.588 245 V HA 0.681 4.726 4.120 -0.126 0.000 0.304 245 V C -0.745 175.519 176.094 0.283 0.000 1.042 245 V CA -0.356 62.052 62.300 0.180 0.000 0.877 245 V CB 1.110 32.980 31.823 0.078 0.000 0.996 245 V HN 0.923 nan 8.190 nan 0.000 0.425 246 F N 1.530 121.515 119.950 0.058 0.000 2.601 246 F HA 1.009 5.535 4.527 -0.002 0.000 0.309 246 F C 0.033 175.865 175.800 0.054 0.000 1.089 246 F CA -0.500 57.533 58.000 0.055 0.000 0.940 246 F CB 1.729 40.759 39.000 0.050 0.000 1.273 246 F HN 1.134 nan 8.300 nan 0.000 0.450 247 G N 1.907 110.704 108.800 -0.004 0.000 2.662 247 G HA2 0.158 4.042 3.960 -0.126 0.000 0.686 247 G HA3 0.158 4.042 3.960 -0.126 0.000 0.686 247 G C -3.443 171.474 174.900 0.028 0.000 1.271 247 G CA -0.761 44.284 45.100 -0.091 0.000 0.816 247 G HN 0.689 nan 8.290 nan 0.000 0.608 248 P HA 0.499 nan 4.420 nan 0.000 0.276 248 P C -0.481 176.763 177.300 -0.093 0.000 1.252 248 P CA -0.615 62.464 63.100 -0.035 0.000 0.802 248 P CB 1.262 32.962 31.700 0.001 0.000 1.035 249 L N 2.852 123.987 121.223 -0.147 0.000 2.262 249 L HA 0.354 4.618 4.340 -0.126 0.000 0.288 249 L C -1.142 175.542 176.870 -0.309 0.000 1.035 249 L CA -1.169 53.520 54.840 -0.252 0.000 0.820 249 L CB -0.682 41.248 42.059 -0.214 0.000 1.204 249 L HN 0.257 nan 8.230 nan 0.000 0.424 250 Y N 5.527 125.435 120.300 -0.654 0.000 2.365 250 Y HA 0.573 5.045 4.550 -0.129 0.000 0.340 250 Y C -0.801 174.853 175.900 -0.411 0.000 1.016 250 Y CA -0.494 57.269 58.100 -0.563 0.000 1.196 250 Y CB 0.978 38.932 38.460 -0.843 0.000 1.167 250 Y HN 0.393 nan 8.280 nan 0.000 0.509 251 V N 9.070 128.481 119.914 -0.838 0.000 2.378 251 V HA 0.351 4.395 4.120 -0.126 0.000 0.288 251 V C -2.319 173.245 176.094 -0.883 0.000 1.016 251 V CA -2.455 59.437 62.300 -0.681 0.000 0.840 251 V CB 1.326 32.993 31.823 -0.260 0.000 0.994 251 V HN 0.733 nan 8.190 nan 0.000 0.431 252 P HA 0.087 nan 4.420 nan 0.000 0.258 252 P C 1.172 178.338 177.300 -0.223 0.000 1.172 252 P CA 1.741 64.580 63.100 -0.435 0.000 0.762 252 P CB 0.375 31.966 31.700 -0.181 0.000 0.764 253 G N 2.004 110.727 108.800 -0.129 0.000 2.220 253 G HA2 -0.390 3.494 3.960 -0.126 0.000 0.269 253 G HA3 -0.390 3.494 3.960 -0.126 0.000 0.269 253 G C 0.974 175.830 174.900 -0.074 0.000 0.977 253 G CA 0.822 45.883 45.100 -0.065 0.000 0.634 253 G HN 0.813 nan 8.290 nan 0.000 0.539 254 K N -1.189 119.138 120.400 -0.122 0.000 2.374 254 K HA 0.708 4.952 4.320 -0.126 0.000 0.202 254 K C 0.704 177.248 176.600 -0.093 0.000 1.040 254 K CA 1.643 57.873 56.287 -0.095 0.000 1.085 254 K CB 0.707 33.153 32.500 -0.090 0.000 0.873 254 K HN 1.024 nan 8.250 nan 0.000 0.539 255 T N -1.486 113.001 114.554 -0.111 0.000 2.802 255 T HA 0.532 4.806 4.350 -0.126 0.000 0.311 255 T C -0.427 174.279 174.700 0.011 0.000 1.405 255 T CA 0.008 62.062 62.100 -0.076 0.000 1.016 255 T CB 1.457 70.245 68.868 -0.134 0.000 1.352 255 T HN 0.454 nan 8.240 nan 0.000 0.498 256 G N 0.434 109.258 108.800 0.041 0.000 2.539 256 G HA2 0.506 4.390 3.960 -0.126 0.000 0.258 256 G HA3 0.506 4.390 3.960 -0.126 0.000 0.258 256 G C 0.693 175.705 174.900 0.187 0.000 1.202 256 G CA -0.117 45.038 45.100 0.091 0.000 0.851 256 G HN 1.112 nan 8.290 nan 0.000 0.556 257 C N 0.538 119.935 119.300 0.161 0.000 2.352 257 C HA 0.535 4.919 4.460 -0.126 0.000 0.387 257 C C 1.608 176.657 174.990 0.097 0.000 1.294 257 C CA -0.962 58.114 59.018 0.096 0.000 2.137 257 C CB 0.347 28.038 27.740 -0.081 0.000 2.146 257 C HN 0.747 nan 8.230 nan 0.000 0.559 258 Y N 0.751 121.056 120.300 0.008 0.000 2.274 258 Y HA -0.023 4.448 4.550 -0.130 0.000 0.290 258 Y C 2.288 178.187 175.900 -0.002 0.000 1.145 258 Y CA 2.451 60.568 58.100 0.027 0.000 1.203 258 Y CB -0.050 38.448 38.460 0.063 0.000 0.984 258 Y HN 0.816 nan 8.280 nan 0.000 0.533 259 E N -1.749 118.503 120.200 0.086 0.000 2.474 259 E HA -0.024 4.250 4.350 -0.126 0.000 0.194 259 E C 2.066 178.653 176.600 -0.021 0.000 1.041 259 E CA 0.352 56.766 56.400 0.023 0.000 0.874 259 E CB -0.363 29.372 29.700 0.059 0.000 0.914 259 E HN 0.404 nan 8.360 nan 0.000 0.498 260 C N 0.839 120.127 119.300 -0.021 0.000 2.413 260 C HA -0.117 4.267 4.460 -0.126 0.000 0.277 260 C C 1.703 176.673 174.990 -0.035 0.000 1.265 260 C CA 0.947 59.955 59.018 -0.017 0.000 1.752 260 C CB -0.230 27.508 27.740 -0.004 0.000 1.998 260 C HN 0.422 nan 8.230 nan 0.000 0.489 261 Q N -0.061 119.701 119.800 -0.064 0.000 2.172 261 Q HA 0.211 4.475 4.340 -0.126 0.000 0.217 261 Q C 0.695 176.654 176.000 -0.070 0.000 0.832 261 Q CA 0.163 55.928 55.803 -0.063 0.000 1.010 261 Q CB -0.115 28.581 28.738 -0.070 0.000 1.133 261 Q HN 0.761 nan 8.270 nan 0.000 0.489 273 E N 1.231 121.370 120.200 -0.102 0.000 2.072 273 E HA -0.173 4.101 4.350 -0.126 0.000 0.190 273 E C 1.699 178.146 176.600 -0.255 0.000 0.982 273 E CA 1.968 58.241 56.400 -0.211 0.000 0.803 273 E CB -0.692 28.898 29.700 -0.184 0.000 0.755 273 E HN 0.945 nan 8.360 nan 0.000 0.453 274 N N 1.668 120.321 118.700 -0.078 0.000 2.018 274 N HA -0.165 4.499 4.740 -0.126 0.000 0.196 274 N C 1.887 177.412 175.510 0.024 0.000 1.043 274 N CA 2.442 55.511 53.050 0.030 0.000 0.856 274 N CB -0.942 37.570 38.487 0.042 0.000 1.042 274 N HN 0.664 nan 8.380 nan 0.000 0.423 275 I N -1.917 118.647 120.570 -0.010 0.000 2.361 275 I HA -0.116 3.978 4.170 -0.126 0.000 0.251 275 I C 1.906 178.011 176.117 -0.021 0.000 1.133 275 I CA 1.595 62.891 61.300 -0.006 0.000 1.413 275 I CB -0.654 37.338 38.000 -0.013 0.000 1.073 275 I HN 0.101 nan 8.210 nan 0.000 0.424 276 D N 0.973 121.330 120.400 -0.071 0.000 2.123 276 D HA -0.275 4.289 4.640 -0.126 0.000 0.196 276 D C 2.038 178.302 176.300 -0.059 0.000 0.992 276 D CA 1.855 55.795 54.000 -0.099 0.000 0.833 276 D CB -0.201 40.498 40.800 -0.168 0.000 0.954 276 D HN 0.637 nan 8.370 nan 0.000 0.455 277 H N 0.105 119.163 119.070 -0.021 0.000 2.387 277 H HA -0.043 4.437 4.556 -0.127 0.000 0.299 277 H C 2.294 177.609 175.328 -0.021 0.000 1.099 277 H CA 1.116 57.151 56.048 -0.020 0.000 1.315 277 H CB 0.352 30.106 29.762 -0.013 0.000 1.380 277 H HN 0.102 nan 8.280 nan 0.000 0.513 278 K N 0.324 120.786 120.400 0.104 0.000 2.062 278 K HA -0.078 4.166 4.320 -0.126 0.000 0.205 278 K C 2.111 178.725 176.600 0.023 0.000 1.051 278 K CA 1.077 57.395 56.287 0.052 0.000 0.941 278 K CB 0.022 32.544 32.500 0.036 0.000 0.719 278 K HN 0.226 nan 8.250 nan 0.000 0.440 279 I N 1.630 122.204 120.570 0.006 0.000 2.127 279 I HA -0.323 3.771 4.170 -0.126 0.000 0.241 279 I C 2.345 178.446 176.117 -0.027 0.000 1.075 279 I CA 1.506 62.796 61.300 -0.018 0.000 1.334 279 I CB -0.236 37.743 38.000 -0.035 0.000 1.040 279 I HN 0.075 nan 8.210 nan 0.000 0.405 280 K N 0.215 120.600 120.400 -0.026 0.000 2.044 280 K HA -0.247 3.997 4.320 -0.126 0.000 0.210 280 K C 2.064 178.651 176.600 -0.022 0.000 1.049 280 K CA 1.644 57.906 56.287 -0.042 0.000 0.927 280 K CB -0.351 32.140 32.500 -0.015 0.000 0.713 280 K HN 0.123 nan 8.250 nan 0.000 0.443 281 L N 1.212 122.439 121.223 0.007 0.000 2.017 281 L HA -0.132 4.132 4.340 -0.126 0.000 0.208 281 L C 1.847 178.727 176.870 0.016 0.000 1.073 281 L CA 1.527 56.373 54.840 0.010 0.000 0.745 281 L CB -0.285 41.782 42.059 0.013 0.000 0.894 281 L HN 0.184 nan 8.230 nan 0.000 0.432 282 I N -0.063 120.516 120.570 0.016 0.000 2.127 282 I HA -0.353 3.741 4.170 -0.126 0.000 0.241 282 I C 2.088 178.233 176.117 0.046 0.000 1.075 282 I CA 1.550 62.868 61.300 0.030 0.000 1.334 282 I CB -0.545 37.468 38.000 0.021 0.000 1.040 282 I HN 0.379 nan 8.210 nan 0.000 0.405 283 N N 0.482 119.186 118.700 0.008 0.000 2.223 283 N HA -0.142 4.522 4.740 -0.126 0.000 0.185 283 N C 2.013 177.549 175.510 0.044 0.000 1.016 283 N CA 1.683 54.733 53.050 -0.001 0.000 0.863 283 N CB -0.385 38.042 38.487 -0.099 0.000 0.983 283 N HN 0.433 nan 8.380 nan 0.000 0.429 284 S N 0.279 115.990 115.700 0.018 0.000 2.423 284 S HA -0.048 4.346 4.470 -0.126 0.000 0.231 284 S C 1.721 176.370 174.600 0.082 0.000 1.014 284 S CA 0.603 58.824 58.200 0.035 0.000 0.965 284 S CB -0.109 63.098 63.200 0.012 0.000 0.785 284 S HN 0.185 nan 8.310 nan 0.000 0.495 285 R N -0.138 120.414 120.500 0.087 0.000 2.391 285 R HA 0.334 4.598 4.340 -0.126 0.000 0.249 285 R C -0.455 175.915 176.300 0.116 0.000 0.957 285 R CA -0.452 55.697 56.100 0.083 0.000 1.093 285 R CB -0.223 30.109 30.300 0.054 0.000 1.156 285 R HN 0.471 nan 8.270 nan 0.000 0.526 286 F N 1.496 121.460 119.950 0.023 0.000 2.456 286 F HA 0.306 4.754 4.527 -0.131 0.000 0.358 286 F C -0.139 175.699 175.800 0.064 0.000 1.095 286 F CA 0.082 58.101 58.000 0.031 0.000 1.216 286 F CB 0.431 39.440 39.000 0.015 0.000 1.125 286 F HN -0.205 nan 8.300 nan 0.000 0.549 287 K N 6.418 126.319 120.400 -0.832 0.000 2.507 287 K HA 0.628 4.872 4.320 -0.126 0.000 0.251 287 K C -3.151 172.878 176.600 -0.952 0.000 0.943 287 K CA -1.840 54.034 56.287 -0.688 0.000 0.794 287 K CB 0.675 33.016 32.500 -0.266 0.000 1.188 287 K HN 0.478 nan 8.250 nan 0.000 0.428 288 P HA 0.358 nan 4.420 nan 0.000 0.271 288 P C -0.185 177.034 177.300 -0.135 0.000 1.216 288 P CA -0.335 62.584 63.100 -0.303 0.000 0.776 288 P CB 1.375 33.184 31.700 0.182 0.000 0.881 289 A N 2.420 125.202 122.820 -0.063 0.000 2.981 289 A HA 0.275 4.519 4.320 -0.126 0.000 0.280 289 A C 0.745 178.294 177.584 -0.058 0.000 1.797 289 A CA -0.181 51.822 52.037 -0.056 0.000 1.456 289 A CB -1.519 17.453 19.000 -0.047 0.000 1.057 289 A HN 0.601 nan 8.150 nan 0.000 0.602 290 T N -1.084 113.423 114.554 -0.079 0.000 2.940 290 T HA 0.423 4.697 4.350 -0.126 0.000 0.309 290 T C -0.577 174.118 174.700 -0.008 0.000 1.056 290 T CA 0.030 62.028 62.100 -0.169 0.000 1.137 290 T CB 0.501 69.291 68.868 -0.130 0.000 0.976 290 T HN 0.697 nan 8.240 nan 0.000 0.547 291 F N 1.923 121.702 119.950 -0.285 0.000 2.787 291 F HA 0.590 5.049 4.527 -0.113 0.000 0.340 291 F C 0.718 176.403 175.800 -0.192 0.000 1.232 291 F CA -1.275 56.616 58.000 -0.182 0.000 1.051 291 F CB 0.570 39.485 39.000 -0.141 0.000 1.330 291 F HN 0.840 nan 8.300 nan 0.000 0.522 292 A N 6.411 129.002 122.820 -0.381 0.000 1.909 292 A HA -0.164 4.080 4.320 -0.126 0.000 0.221 292 A C -0.920 176.377 177.584 -0.478 0.000 1.223 292 A CA 2.555 54.361 52.037 -0.385 0.000 0.658 292 A CB -1.917 16.909 19.000 -0.290 0.000 0.831 292 A HN 0.637 nan 8.150 nan 0.000 0.462 293 P HA -0.105 nan 4.420 nan 0.000 0.216 293 P C 1.595 178.726 177.300 -0.281 0.000 1.150 293 P CA 1.439 64.249 63.100 -0.484 0.000 0.843 293 P CB -0.144 31.209 31.700 -0.578 0.000 0.787 294 V N 0.275 120.053 119.914 -0.226 0.000 2.323 294 V HA -0.220 3.824 4.120 -0.126 0.000 0.244 294 V C 2.427 178.471 176.094 -0.083 0.000 1.041 294 V CA 1.901 64.161 62.300 -0.066 0.000 1.025 294 V CB -1.334 30.497 31.823 0.013 0.000 0.656 294 V HN 0.246 nan 8.190 nan 0.000 0.451 295 N N 0.811 119.399 118.700 -0.187 0.000 2.094 295 N HA -0.250 4.414 4.740 -0.126 0.000 0.191 295 N C 1.608 177.030 175.510 -0.147 0.000 1.023 295 N CA 2.325 55.314 53.050 -0.102 0.000 0.857 295 N CB -0.248 38.136 38.487 -0.172 0.000 1.013 295 N HN 0.668 nan 8.380 nan 0.000 0.426 296 N N -0.258 118.261 118.700 -0.301 0.000 2.171 296 N HA -0.081 4.583 4.740 -0.126 0.000 0.184 296 N C 1.927 177.305 175.510 -0.220 0.000 1.021 296 N CA 0.782 53.578 53.050 -0.425 0.000 0.854 296 N CB 0.108 38.306 38.487 -0.481 0.000 0.994 296 N HN -0.002 nan 8.380 nan 0.000 0.426 297 V N 1.962 121.790 119.914 -0.143 0.000 2.252 297 V HA -0.291 3.753 4.120 -0.126 0.000 0.249 297 V C 2.498 178.539 176.094 -0.087 0.000 1.056 297 V CA 2.125 64.373 62.300 -0.086 0.000 1.022 297 V CB -0.919 30.890 31.823 -0.025 0.000 0.641 297 V HN 0.339 nan 8.190 nan 0.000 0.445 298 A N -0.174 122.639 122.820 -0.011 0.000 1.908 298 A HA -0.186 4.058 4.320 -0.126 0.000 0.218 298 A C 2.386 179.952 177.584 -0.030 0.000 1.181 298 A CA 2.440 54.502 52.037 0.042 0.000 0.627 298 A CB -0.853 18.247 19.000 0.167 0.000 0.818 298 A HN 0.629 nan 8.150 nan 0.000 0.445 299 A N -0.541 122.262 122.820 -0.027 0.000 1.969 299 A HA 0.261 4.505 4.320 -0.126 0.000 0.218 299 A C 2.457 180.009 177.584 -0.053 0.000 1.169 299 A CA 1.822 53.854 52.037 -0.010 0.000 0.635 299 A CB -0.849 18.169 19.000 0.030 0.000 0.810 299 A HN 0.989 nan 8.150 nan 0.000 0.445 300 A N -0.111 122.647 122.820 -0.103 0.000 1.855 300 A HA -0.000 4.244 4.320 -0.126 0.000 0.215 300 A C 2.120 179.593 177.584 -0.184 0.000 1.191 300 A CA 1.436 53.408 52.037 -0.107 0.000 0.613 300 A CB -0.603 18.334 19.000 -0.106 0.000 0.829 300 A HN 0.443 nan 8.150 nan 0.000 0.442 301 L N -0.848 120.161 121.223 -0.358 0.000 2.201 301 L HA -0.178 4.086 4.340 -0.126 0.000 0.212 301 L C 2.776 179.285 176.870 -0.603 0.000 1.105 301 L CA 1.006 55.450 54.840 -0.660 0.000 0.775 301 L CB -0.565 40.707 42.059 -1.311 0.000 0.913 301 L HN 0.697 nan 8.230 nan 0.000 0.440 302 C N 0.142 119.228 119.300 -0.358 0.000 2.432 302 C HA -0.132 4.252 4.460 -0.126 0.000 0.277 302 C C 3.121 178.111 174.990 0.001 0.000 1.249 302 C CA 0.936 59.931 59.018 -0.038 0.000 1.725 302 C CB -0.659 27.118 27.740 0.061 0.000 2.028 302 C HN 0.560 nan 8.230 nan 0.000 0.477 303 A N 0.527 123.337 122.820 -0.016 0.000 1.902 303 A HA 0.111 4.355 4.320 -0.126 0.000 0.217 303 A C 2.516 180.118 177.584 0.030 0.000 1.181 303 A CA 2.256 54.307 52.037 0.023 0.000 0.623 303 A CB -1.236 17.778 19.000 0.023 0.000 0.818 303 A HN 0.942 nan 8.150 nan 0.000 0.443 304 A N -0.115 122.698 122.820 -0.012 0.000 1.948 304 A HA -0.235 4.009 4.320 -0.126 0.000 0.220 304 A C 1.788 179.392 177.584 0.035 0.000 1.177 304 A CA 2.185 54.228 52.037 0.009 0.000 0.636 304 A CB -0.603 18.373 19.000 -0.041 0.000 0.815 304 A HN 0.457 nan 8.150 nan 0.000 0.449 305 D N -0.842 119.582 120.400 0.040 0.000 2.162 305 D HA -0.029 4.535 4.640 -0.126 0.000 0.203 305 D C 2.026 178.387 176.300 0.103 0.000 0.967 305 D CA 1.049 55.098 54.000 0.080 0.000 0.840 305 D CB -0.139 40.753 40.800 0.153 0.000 0.972 305 D HN 0.202 nan 8.370 nan 0.000 0.482 306 V N 0.915 120.892 119.914 0.106 0.000 2.343 306 V HA -0.197 3.847 4.120 -0.126 0.000 0.247 306 V C 2.417 178.608 176.094 0.161 0.000 1.051 306 V CA 1.106 63.496 62.300 0.149 0.000 1.036 306 V CB -0.338 31.558 31.823 0.122 0.000 0.654 306 V HN 0.222 nan 8.190 nan 0.000 0.451 307 I N -0.473 120.174 120.570 0.128 0.000 2.315 307 I HA -0.235 3.859 4.170 -0.126 0.000 0.248 307 I C 2.522 178.709 176.117 0.116 0.000 1.117 307 I CA 1.603 62.997 61.300 0.156 0.000 1.404 307 I CB -0.353 37.783 38.000 0.226 0.000 1.071 307 I HN 0.266 nan 8.210 nan 0.000 0.419 308 K N 0.147 120.544 120.400 -0.006 0.000 2.076 308 K HA -0.130 4.114 4.320 -0.126 0.000 0.204 308 K C 2.074 178.574 176.600 -0.166 0.000 1.051 308 K CA 1.127 57.234 56.287 -0.300 0.000 0.949 308 K CB -0.220 32.064 32.500 -0.360 0.000 0.726 308 K HN 0.090 nan 8.250 nan 0.000 0.443 309 F N 1.818 121.687 119.950 -0.136 0.000 2.120 309 F HA -0.204 4.246 4.527 -0.129 0.000 0.300 309 F C 1.707 177.453 175.800 -0.090 0.000 1.095 309 F CA 1.516 59.454 58.000 -0.104 0.000 1.249 309 F CB -0.041 38.923 39.000 -0.060 0.000 0.995 309 F HN -0.085 nan 8.300 nan 0.000 0.480 310 I N -0.709 119.788 120.570 -0.122 0.000 2.494 310 I HA -0.032 4.062 4.170 -0.126 0.000 0.250 310 I C 2.670 178.681 176.117 -0.176 0.000 1.112 310 I CA 0.986 62.168 61.300 -0.196 0.000 1.438 310 I CB -1.178 36.811 38.000 -0.019 0.000 1.111 310 I HN 0.222 nan 8.210 nan 0.000 0.431 311 G N 0.321 109.068 108.800 -0.089 0.000 2.432 311 G HA2 -0.215 3.669 3.960 -0.126 0.000 0.219 311 G HA3 -0.215 3.669 3.960 -0.126 0.000 0.219 311 G C 1.033 175.893 174.900 -0.067 0.000 1.135 311 G CA 0.508 45.584 45.100 -0.041 0.000 0.767 311 G HN 0.383 nan 8.290 nan 0.000 0.550 312 K N -1.894 118.394 120.400 -0.186 0.000 3.281 312 K HA -0.266 3.978 4.320 -0.126 0.000 0.295 312 K C 0.874 177.377 176.600 -0.161 0.000 1.233 312 K CA 1.063 57.223 56.287 -0.211 0.000 0.866 312 K CB -1.989 30.395 32.500 -0.194 0.000 1.265 312 K HN 0.793 nan 8.250 nan 0.000 0.482 313 Y N -2.625 117.559 120.300 -0.194 0.000 2.449 313 Y HA 0.499 4.969 4.550 -0.132 0.000 0.254 313 Y C 0.486 176.277 175.900 -0.181 0.000 1.140 313 Y CA -0.100 57.884 58.100 -0.193 0.000 1.272 313 Y CB 0.864 39.192 38.460 -0.220 0.000 1.114 313 Y HN 0.015 nan 8.280 nan 0.000 0.525 314 S N 0.194 115.526 115.700 -0.613 0.000 2.552 314 S HA 0.288 4.682 4.470 -0.126 0.000 0.272 314 S C -1.678 172.715 174.600 -0.344 0.000 1.150 314 S CA -0.868 57.063 58.200 -0.448 0.000 0.849 314 S CB 1.107 63.876 63.200 -0.720 0.000 1.113 314 S HN 0.203 nan 8.310 nan 0.000 0.458 315 E N 2.799 122.895 120.200 -0.174 0.000 2.290 315 E HA 0.307 4.581 4.350 -0.126 0.000 0.277 315 E C -2.397 174.155 176.600 -0.079 0.000 1.035 315 E CA -1.964 54.376 56.400 -0.101 0.000 0.873 315 E CB 0.386 30.061 29.700 -0.041 0.000 1.029 315 E HN 0.345 nan 8.360 nan 0.000 0.419 316 P HA -0.073 nan 4.420 nan 0.000 0.263 316 P C 0.672 177.996 177.300 0.040 0.000 1.175 316 P CA -0.049 63.060 63.100 0.015 0.000 0.761 316 P CB 0.516 32.245 31.700 0.049 0.000 0.794 317 L N 2.599 123.886 121.223 0.107 0.000 2.093 317 L HA -0.145 4.119 4.340 -0.126 0.000 0.208 317 L C 1.883 178.769 176.870 0.027 0.000 1.085 317 L CA 2.137 57.047 54.840 0.116 0.000 0.755 317 L CB -1.403 40.813 42.059 0.263 0.000 0.904 317 L HN 0.402 nan 8.230 nan 0.000 0.435 318 S N -1.389 114.322 115.700 0.019 0.000 2.679 318 S HA 0.183 4.577 4.470 -0.126 0.000 0.233 318 S C 0.464 175.007 174.600 -0.095 0.000 0.951 318 S CA -0.484 57.641 58.200 -0.125 0.000 0.973 318 S CB -0.546 62.530 63.200 -0.207 0.000 0.778 318 S HN -0.010 nan 8.310 nan 0.000 0.477 319 L N 3.504 124.690 121.223 -0.063 0.000 2.477 319 L HA 0.290 4.554 4.340 -0.126 0.000 0.272 319 L C 0.740 177.568 176.870 -0.070 0.000 1.157 319 L CA 0.626 55.424 54.840 -0.069 0.000 0.889 319 L CB -1.041 40.991 42.059 -0.045 0.000 1.158 319 L HN 0.374 nan 8.230 nan 0.000 0.473 320 N N 1.939 120.597 118.700 -0.070 0.000 2.800 320 N HA -0.218 4.446 4.740 -0.126 0.000 0.250 320 N C -0.264 175.201 175.510 -0.076 0.000 1.078 320 N CA 0.935 53.949 53.050 -0.059 0.000 0.804 320 N CB -0.608 37.850 38.487 -0.048 0.000 1.135 320 N HN 0.618 nan 8.380 nan 0.000 0.565 321 K N -0.018 120.322 120.400 -0.100 0.000 2.523 321 K HA 0.408 4.652 4.320 -0.126 0.000 0.257 321 K C -0.456 176.046 176.600 -0.163 0.000 0.932 321 K CA -0.590 55.618 56.287 -0.131 0.000 0.812 321 K CB 2.570 34.980 32.500 -0.150 0.000 1.326 321 K HN 0.042 nan 8.250 nan 0.000 0.433 322 R N 3.380 123.790 120.500 -0.151 0.000 2.246 322 R HA 0.416 4.680 4.340 -0.126 0.000 0.332 322 R C -1.044 175.145 176.300 -0.184 0.000 0.974 322 R CA -0.385 55.624 56.100 -0.151 0.000 0.837 322 R CB 0.394 30.647 30.300 -0.078 0.000 1.145 322 R HN 0.536 nan 8.270 nan 0.000 0.467 323 I N 3.346 123.707 120.570 -0.347 0.000 2.336 323 I HA 0.373 4.467 4.170 -0.126 0.000 0.292 323 I C 0.627 176.714 176.117 -0.050 0.000 0.991 323 I CA -0.589 60.541 61.300 -0.283 0.000 1.227 323 I CB 2.090 39.750 38.000 -0.566 0.000 1.366 323 I HN 0.680 nan 8.210 nan 0.000 0.466 324 G N 6.711 115.594 108.800 0.139 0.000 2.416 324 G HA2 0.728 4.612 3.960 -0.126 0.000 0.324 324 G HA3 0.728 4.612 3.960 -0.126 0.000 0.324 324 G C -0.947 174.187 174.900 0.390 0.000 1.194 324 G CA -0.351 44.869 45.100 0.200 0.000 0.922 324 G HN 0.401 nan 8.290 nan 0.000 0.467 325 I N 2.029 122.785 120.570 0.311 0.000 2.389 325 I HA 0.295 4.389 4.170 -0.126 0.000 0.288 325 I C 0.032 176.360 176.117 0.351 0.000 0.999 325 I CA -0.660 60.875 61.300 0.391 0.000 1.129 325 I CB 1.353 39.522 38.000 0.282 0.000 1.288 325 I HN 0.445 nan 8.210 nan 0.000 0.444 326 W N 4.105 125.468 121.300 0.105 0.000 2.184 326 W HA 0.168 4.747 4.660 -0.135 0.000 0.338 326 W C 1.115 177.687 176.519 0.089 0.000 1.257 326 W CA -0.188 57.211 57.345 0.090 0.000 1.243 326 W CB 1.526 31.028 29.460 0.069 0.000 1.122 326 W HN 0.636 nan 8.180 nan 0.000 0.585 327 S N -1.071 114.784 115.700 0.258 0.000 2.505 327 S HA -0.104 4.290 4.470 -0.126 0.000 0.216 327 S C 0.557 175.268 174.600 0.185 0.000 1.018 327 S CA 0.453 58.776 58.200 0.204 0.000 0.911 327 S CB -0.008 63.310 63.200 0.197 0.000 0.818 327 S HN 0.557 nan 8.310 nan 0.000 0.497 328 D N 1.264 121.784 120.400 0.200 0.000 2.433 328 D HA 0.165 4.729 4.640 -0.126 0.000 0.211 328 D C 0.437 176.828 176.300 0.152 0.000 1.114 328 D CA -0.218 53.870 54.000 0.147 0.000 0.837 328 D CB -0.122 40.739 40.800 0.102 0.000 0.984 328 D HN 0.773 nan 8.370 nan 0.000 0.505 329 E N -0.275 120.044 120.200 0.198 0.000 2.458 329 E HA 0.427 4.701 4.350 -0.126 0.000 0.278 329 E C -1.134 175.524 176.600 0.096 0.000 1.004 329 E CA -1.107 55.354 56.400 0.102 0.000 0.823 329 E CB 1.174 30.892 29.700 0.031 0.000 1.396 329 E HN -0.070 nan 8.360 nan 0.000 0.463 330 I N 1.510 122.094 120.570 0.024 0.000 2.282 330 I HA 0.345 4.439 4.170 -0.126 0.000 0.290 330 I C -0.181 175.917 176.117 -0.032 0.000 1.090 330 I CA -0.180 61.138 61.300 0.029 0.000 1.231 330 I CB 0.321 38.333 38.000 0.020 0.000 1.434 330 I HN 0.339 nan 8.210 nan 0.000 0.487 331 K N 6.734 127.132 120.400 -0.003 0.000 2.570 331 K HA 0.543 4.788 4.320 -0.126 0.000 0.256 331 K C -1.756 174.898 176.600 0.091 0.000 0.939 331 K CA -0.622 55.585 56.287 -0.133 0.000 0.833 331 K CB 2.219 34.344 32.500 -0.625 0.000 1.318 331 K HN 0.361 nan 8.250 nan 0.000 0.433 332 I N 1.457 122.080 120.570 0.090 0.000 2.646 332 I HA 0.484 4.578 4.170 -0.126 0.000 0.299 332 I C -0.629 175.614 176.117 0.211 0.000 1.036 332 I CA -0.787 60.655 61.300 0.236 0.000 1.074 332 I CB 1.769 39.881 38.000 0.187 0.000 1.258 332 I HN 0.542 nan 8.210 nan 0.000 0.430 333 H N 2.189 121.393 119.070 0.224 0.000 2.865 333 H HA 0.715 5.193 4.556 -0.129 0.000 0.362 333 H C -1.158 174.251 175.328 0.134 0.000 1.114 333 H CA -0.622 55.514 56.048 0.147 0.000 1.208 333 H CB 1.754 31.625 29.762 0.182 0.000 1.727 333 H HN 0.712 nan 8.280 nan 0.000 0.534 334 S N 3.785 119.255 115.700 -0.382 0.000 2.475 334 S HA 0.294 4.688 4.470 -0.126 0.000 0.298 334 S C -0.362 174.009 174.600 -0.382 0.000 1.119 334 S CA -1.042 56.986 58.200 -0.287 0.000 1.085 334 S CB 1.804 64.886 63.200 -0.198 0.000 1.028 334 S HN 0.731 nan 8.310 nan 0.000 0.489 335 Q N 2.164 121.864 119.800 -0.168 0.000 2.314 335 Q HA 0.250 4.514 4.340 -0.126 0.000 0.259 335 Q C -0.545 175.395 176.000 -0.100 0.000 0.951 335 Q CA -0.613 55.137 55.803 -0.089 0.000 0.909 335 Q CB 0.657 29.388 28.738 -0.012 0.000 1.236 335 Q HN 0.767 nan 8.270 nan 0.000 0.444 336 N N 4.523 123.173 118.700 -0.084 0.000 2.374 336 N HA -0.085 4.579 4.740 -0.126 0.000 0.269 336 N C -0.563 174.902 175.510 -0.075 0.000 1.310 336 N CA 0.970 53.977 53.050 -0.073 0.000 0.877 336 N CB 0.331 38.787 38.487 -0.051 0.000 1.096 336 N HN 0.686 nan 8.380 nan 0.000 0.484 337 M N 2.418 121.972 119.600 -0.076 0.000 3.004 337 M HA 0.254 4.658 4.480 -0.126 0.000 0.365 337 M C 0.712 176.986 176.300 -0.043 0.000 1.317 337 M CA -0.623 54.633 55.300 -0.073 0.000 0.821 337 M CB 0.661 33.209 32.600 -0.088 0.000 1.387 337 M HN 0.484 nan 8.290 nan 0.000 0.501 338 G N 1.025 109.802 108.800 -0.038 0.000 2.606 338 G HA2 0.293 4.177 3.960 -0.126 0.000 0.252 338 G HA3 0.293 4.177 3.960 -0.126 0.000 0.252 338 G C -0.194 174.700 174.900 -0.010 0.000 1.206 338 G CA -0.426 44.660 45.100 -0.023 0.000 0.861 338 G HN 0.479 nan 8.290 nan 0.000 0.561 339 R N -0.383 120.117 120.500 -0.000 0.000 2.522 339 R HA 0.232 4.496 4.340 -0.126 0.000 0.284 339 R C 0.002 176.305 176.300 0.004 0.000 1.032 339 R CA 0.268 56.375 56.100 0.012 0.000 1.049 339 R CB 0.297 30.606 30.300 0.014 0.000 0.956 339 R HN 0.391 nan 8.270 nan 0.000 0.422 340 S N 4.834 120.539 115.700 0.008 0.000 2.530 340 S HA 0.368 4.762 4.470 -0.126 0.000 0.322 340 S C -1.926 172.679 174.600 0.007 0.000 1.085 340 S CA -1.810 56.392 58.200 0.003 0.000 1.096 340 S CB 1.655 64.853 63.200 -0.003 0.000 0.988 340 S HN 0.513 nan 8.310 nan 0.000 0.466 341 P HA 0.000 nan 4.420 nan 0.000 0.225 341 P C 0.716 178.019 177.300 0.005 0.000 1.148 341 P CA 0.554 63.657 63.100 0.006 0.000 0.779 341 P CB 0.177 31.878 31.700 0.002 0.000 0.780 342 V N -1.536 118.380 119.914 0.003 0.000 3.542 342 V HA 0.060 4.104 4.120 -0.126 0.000 0.296 342 V C 1.125 177.220 176.094 0.002 0.000 1.364 342 V CA -0.309 61.992 62.300 0.002 0.000 1.118 342 V CB -0.755 31.068 31.823 -0.001 0.000 0.972 342 V HN 0.171 nan 8.190 nan 0.000 0.430 343 C N 1.722 121.025 119.300 0.005 0.000 2.642 343 C HA 0.165 4.550 4.460 -0.126 0.000 0.420 343 C C 2.420 177.414 174.990 0.007 0.000 1.349 343 C CA 0.668 59.690 59.018 0.006 0.000 1.821 343 C CB 0.641 28.388 27.740 0.012 0.000 2.637 343 C HN 0.691 nan 8.230 nan 0.000 0.605 344 S N 3.462 119.165 115.700 0.005 0.000 2.496 344 S HA -0.042 4.352 4.470 -0.126 0.000 0.224 344 S C 1.132 175.733 174.600 0.002 0.000 0.996 344 S CA 1.131 59.332 58.200 0.002 0.000 0.927 344 S CB -0.150 63.051 63.200 0.001 0.000 0.774 344 S HN 0.741 nan 8.310 nan 0.000 0.524 345 V N 1.538 121.456 119.914 0.005 0.000 2.403 345 V HA -0.004 4.040 4.120 -0.126 0.000 0.239 345 V C 2.656 178.754 176.094 0.007 0.000 1.041 345 V CA 1.246 63.548 62.300 0.003 0.000 1.051 345 V CB -0.371 31.454 31.823 0.004 0.000 0.704 345 V HN 0.878 nan 8.190 nan 0.000 0.472 346 C N -0.374 118.937 119.300 0.018 0.000 3.038 346 C HA 0.608 4.992 4.460 -0.126 0.000 0.279 346 C C 1.781 176.793 174.990 0.036 0.000 1.276 346 C CA -0.436 58.605 59.018 0.039 0.000 1.697 346 C CB -1.295 26.491 27.740 0.077 0.000 2.032 346 C HN 0.390 nan 8.230 nan 0.000 0.636 347 G N 1.707 110.521 108.800 0.022 0.000 3.048 347 G HA2 0.407 4.291 3.960 -0.126 0.000 0.151 347 G HA3 0.407 4.291 3.960 -0.126 0.000 0.151 347 G C 0.414 175.322 174.900 0.013 0.000 1.803 347 G CA 0.509 45.620 45.100 0.017 0.000 1.047 347 G HN 0.867 nan 8.290 nan 0.000 0.513 348 N N 0.000 118.705 118.700 0.008 0.000 1.763 348 N HA 0.000 4.664 4.740 -0.126 0.000 0.220 348 N CA 0.000 53.053 53.050 0.005 0.000 0.885 348 N CB 0.000 38.489 38.487 0.003 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667