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 3nuw_1_C DATA FIRST_RESID 2 DATA SEQUENCE TARYIAIDWG STNLRAWLYQ GEECLESRQS EAGVTRLNGR SPAAVLAEIT DATA SEQUENCE QHWRDGATPV VXAGXVGSNV GWKIAPYLPL PAAFSDIGQQ LTAVGDNIWI DATA SEQUENCE IPGLCVSRDD NHNVXRGEET QLLGARALAP SSVYVXPGTH CKWVLADRRQ DATA SEQUENCE IHDFRTVLTG ELHHLLLQLS LVGAGLPPQE TSAAAFAAGL QRGINNPAVL DATA SEQUENCE PQLFEVRASH VLGALPREQV SEFLSGLLIG AEVATLSDTF AGQQAISLVA DATA SEQUENCE GSSLTSRYQQ AFAAIGREVS AVAGDTAFQT GIRSIAYAVA N 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.097 0.000 1.109 2 T CA 0.000 62.157 62.100 0.096 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 A N 1.564 124.449 122.820 0.108 0.000 2.242 3 A HA 0.855 5.175 4.320 -0.000 0.000 0.304 3 A C 0.217 177.911 177.584 0.183 0.000 1.100 3 A CA -0.909 51.190 52.037 0.104 0.000 0.860 3 A CB 0.659 19.694 19.000 0.058 0.000 1.168 3 A HN 0.477 nan 8.150 nan 0.000 0.503 4 R N -0.492 120.091 120.500 0.139 0.000 2.438 4 R HA 0.474 4.813 4.340 -0.000 0.000 0.287 4 R C -1.276 175.168 176.300 0.239 0.000 1.077 4 R CA 0.319 56.494 56.100 0.125 0.000 1.034 4 R CB 0.533 30.868 30.300 0.057 0.000 0.993 4 R HN 0.741 nan 8.270 nan 0.000 0.459 5 Y N -0.587 119.760 120.300 0.077 0.000 2.624 5 Y HA 0.545 5.095 4.550 -0.000 0.000 0.334 5 Y C -1.367 174.623 175.900 0.150 0.000 1.155 5 Y CA -1.333 56.828 58.100 0.102 0.000 1.046 5 Y CB 1.066 39.567 38.460 0.068 0.000 1.316 5 Y HN 0.330 nan 8.280 nan 0.000 0.457 6 I N 2.840 123.585 120.570 0.291 0.000 2.378 6 I HA 0.728 4.898 4.170 -0.000 0.000 0.291 6 I C -0.301 176.085 176.117 0.448 0.000 0.992 6 I CA -1.061 60.417 61.300 0.296 0.000 1.154 6 I CB 1.727 39.950 38.000 0.371 0.000 1.315 6 I HN 0.894 nan 8.210 nan 0.000 0.448 7 A N 7.983 131.109 122.820 0.510 0.000 2.301 7 A HA 0.821 5.141 4.320 -0.000 0.000 0.312 7 A C -0.611 177.393 177.584 0.701 0.000 1.182 7 A CA -0.399 51.983 52.037 0.575 0.000 0.826 7 A CB 0.707 20.030 19.000 0.538 0.000 1.134 7 A HN 0.560 nan 8.150 nan 0.000 0.501 8 I N 2.184 123.125 120.570 0.619 0.000 2.533 8 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 8 I C -1.326 175.168 176.117 0.628 0.000 1.056 8 I CA -0.391 61.233 61.300 0.539 0.000 1.057 8 I CB 2.075 40.300 38.000 0.374 0.000 1.240 8 I HN 0.680 nan 8.210 nan 0.000 0.423 9 D N 6.557 127.287 120.400 0.550 0.000 2.453 9 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 9 D C -1.358 175.123 176.300 0.303 0.000 1.088 9 D CA -0.138 54.095 54.000 0.388 0.000 0.854 9 D CB 0.960 41.818 40.800 0.097 0.000 1.076 9 D HN 0.293 nan 8.370 nan 0.000 0.533 10 W N 5.266 126.669 121.300 0.172 0.000 2.322 10 W HA 0.591 5.251 4.660 -0.000 0.000 0.321 10 W C 0.011 176.586 176.519 0.094 0.000 0.991 10 W CA -1.044 56.375 57.345 0.124 0.000 1.448 10 W CB 1.094 30.645 29.460 0.152 0.000 1.239 10 W HN 0.411 nan 8.180 nan 0.000 0.399 11 G N 1.566 110.599 108.800 0.388 0.000 2.531 11 G HA2 0.240 4.200 3.960 -0.000 0.000 0.281 11 G HA3 0.240 4.200 3.960 -0.000 0.000 0.281 11 G C 0.522 175.535 174.900 0.188 0.000 1.382 11 G CA -0.340 44.891 45.100 0.218 0.000 1.045 11 G HN 0.274 nan 8.290 nan 0.000 0.533 12 S N -1.220 114.542 115.700 0.103 0.000 2.406 12 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 12 S C 2.262 176.913 174.600 0.086 0.000 1.020 12 S CA 1.812 60.053 58.200 0.069 0.000 0.965 12 S CB -0.081 63.145 63.200 0.043 0.000 0.798 12 S HN 0.857 nan 8.310 nan 0.000 0.488 13 T N -2.212 112.396 114.554 0.091 0.000 2.975 13 T HA 0.278 4.628 4.350 -0.000 0.000 0.261 13 T C 0.076 174.824 174.700 0.080 0.000 0.984 13 T CA -0.449 61.695 62.100 0.075 0.000 0.911 13 T CB -0.009 68.882 68.868 0.039 0.000 1.127 13 T HN 0.225 nan 8.240 nan 0.000 0.514 14 N N 0.181 118.941 118.700 0.099 0.000 2.235 14 N HA 0.532 5.272 4.740 -0.000 0.000 0.293 14 N C -2.200 173.348 175.510 0.063 0.000 1.083 14 N CA -0.656 52.425 53.050 0.051 0.000 0.801 14 N CB 2.438 40.932 38.487 0.012 0.000 1.559 14 N HN 0.130 nan 8.380 nan 0.000 0.472 15 L N 2.785 123.967 121.223 -0.068 0.000 2.349 15 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 15 L C -1.097 175.611 176.870 -0.269 0.000 0.996 15 L CA -0.353 54.332 54.840 -0.258 0.000 0.825 15 L CB 1.182 42.908 42.059 -0.554 0.000 1.243 15 L HN 0.539 nan 8.230 nan 0.000 0.412 16 R N 3.937 124.282 120.500 -0.258 0.000 2.599 16 R HA 0.925 5.265 4.340 -0.000 0.000 0.295 16 R C -1.276 174.744 176.300 -0.468 0.000 0.963 16 R CA -0.773 55.061 56.100 -0.444 0.000 0.883 16 R CB 2.120 32.132 30.300 -0.480 0.000 1.171 16 R HN 0.803 nan 8.270 nan 0.000 0.450 17 A N 3.036 125.506 122.820 -0.585 0.000 2.449 17 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 17 A C -1.693 175.807 177.584 -0.141 0.000 1.048 17 A CA -0.626 51.337 52.037 -0.123 0.000 0.708 17 A CB 1.487 20.506 19.000 0.031 0.000 1.274 17 A HN 0.638 nan 8.150 nan 0.000 0.410 18 W N 1.951 123.430 121.300 0.298 0.000 2.957 18 W HA 0.465 5.125 4.660 -0.000 0.000 0.336 18 W C -1.333 175.019 176.519 -0.279 0.000 1.087 18 W CA -0.789 56.575 57.345 0.032 0.000 1.235 18 W CB 2.053 31.606 29.460 0.155 0.000 1.399 18 W HN 0.620 nan 8.180 nan 0.000 0.480 19 L N 3.888 124.686 121.223 -0.708 0.000 2.275 19 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 19 L C -1.500 174.974 176.870 -0.660 0.000 1.046 19 L CA -0.404 53.907 54.840 -0.883 0.000 0.805 19 L CB 0.286 41.374 42.059 -1.619 0.000 1.193 19 L HN 0.253 nan 8.230 nan 0.000 0.426 20 Y N 2.803 122.729 120.300 -0.622 0.000 2.446 20 Y HA 0.512 5.062 4.550 -0.000 0.000 0.345 20 Y C -0.330 175.305 175.900 -0.441 0.000 0.984 20 Y CA -0.529 57.200 58.100 -0.618 0.000 1.058 20 Y CB 1.946 39.748 38.460 -1.097 0.000 1.220 20 Y HN 0.554 nan 8.280 nan 0.000 0.455 21 Q N 2.378 122.137 119.800 -0.068 0.000 2.506 21 Q HA 0.500 4.840 4.340 -0.000 0.000 0.242 21 Q C 0.575 176.646 176.000 0.119 0.000 1.060 21 Q CA 0.377 56.190 55.803 0.015 0.000 0.826 21 Q CB 0.519 29.245 28.738 -0.020 0.000 1.169 21 Q HN 0.911 nan 8.270 nan 0.000 0.521 22 G N 3.218 112.151 108.800 0.222 0.000 2.677 22 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.321 22 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.321 22 G C 0.736 175.801 174.900 0.276 0.000 1.181 22 G CA 0.625 45.876 45.100 0.252 0.000 0.965 22 G HN 0.593 nan 8.290 nan 0.000 0.548 23 E N 1.051 121.359 120.200 0.180 0.000 2.460 23 E HA 0.250 4.600 4.350 -0.000 0.000 0.200 23 E C 0.939 177.688 176.600 0.248 0.000 1.011 23 E CA 0.386 56.883 56.400 0.161 0.000 0.912 23 E CB 0.244 29.988 29.700 0.074 0.000 0.953 23 E HN 0.495 nan 8.360 nan 0.000 0.494 24 E N 0.610 120.924 120.200 0.191 0.000 2.194 24 E HA 0.085 4.435 4.350 -0.000 0.000 0.284 24 E C -1.314 175.250 176.600 -0.060 0.000 1.035 24 E CA -0.428 56.017 56.400 0.075 0.000 0.836 24 E CB 0.944 30.649 29.700 0.009 0.000 1.070 24 E HN 0.099 nan 8.360 nan 0.000 0.401 25 C N 6.997 126.128 119.300 -0.282 0.000 2.442 25 C HA 0.250 4.710 4.460 -0.000 0.000 0.362 25 C C 1.503 176.244 174.990 -0.415 0.000 1.242 25 C CA -0.489 58.064 59.018 -0.774 0.000 1.741 25 C CB -1.365 25.962 27.740 -0.689 0.000 2.378 25 C HN 0.937 nan 8.230 nan 0.000 0.549 26 L N 3.215 124.175 121.223 -0.439 0.000 2.127 26 L HA 0.241 4.581 4.340 -0.000 0.000 0.203 26 L C 1.211 177.920 176.870 -0.268 0.000 1.080 26 L CA 1.088 55.748 54.840 -0.300 0.000 0.768 26 L CB -0.156 41.717 42.059 -0.310 0.000 0.924 26 L HN 0.749 nan 8.230 nan 0.000 0.444 27 E N -0.937 119.044 120.200 -0.365 0.000 2.390 27 E HA 0.332 4.682 4.350 -0.000 0.000 0.280 27 E C -1.489 175.022 176.600 -0.149 0.000 0.992 27 E CA -0.405 55.880 56.400 -0.193 0.000 0.790 27 E CB 2.155 31.821 29.700 -0.057 0.000 1.248 27 E HN 0.026 nan 8.360 nan 0.000 0.447 28 S N 2.483 118.186 115.700 0.005 0.000 2.549 28 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 28 S C -0.676 173.921 174.600 -0.005 0.000 1.109 28 S CA -0.940 57.230 58.200 -0.051 0.000 0.905 28 S CB 2.039 65.089 63.200 -0.250 0.000 1.081 28 S HN 0.525 nan 8.310 nan 0.000 0.477 29 R N 0.371 120.820 120.500 -0.085 0.000 2.774 29 R HA 0.673 5.013 4.340 -0.000 0.000 0.272 29 R C -1.461 174.677 176.300 -0.270 0.000 1.000 29 R CA -0.791 55.223 56.100 -0.143 0.000 0.906 29 R CB 1.952 32.157 30.300 -0.159 0.000 1.227 29 R HN 0.668 nan 8.270 nan 0.000 0.468 30 Q N -0.033 119.632 119.800 -0.225 0.000 2.456 30 Q HA 0.675 5.015 4.340 -0.000 0.000 0.283 30 Q C -1.350 174.539 176.000 -0.184 0.000 1.084 30 Q CA -0.808 54.858 55.803 -0.227 0.000 0.801 30 Q CB 2.660 31.286 28.738 -0.186 0.000 1.434 30 Q HN 0.482 nan 8.270 nan 0.000 0.419 31 S N -0.252 115.342 115.700 -0.177 0.000 2.550 31 S HA 0.320 4.790 4.470 -0.000 0.000 0.270 31 S C -0.667 173.878 174.600 -0.091 0.000 1.145 31 S CA -0.600 57.517 58.200 -0.137 0.000 0.852 31 S CB 1.084 64.181 63.200 -0.172 0.000 1.119 31 S HN 0.565 nan 8.310 nan 0.000 0.465 32 E N 1.923 122.091 120.200 -0.053 0.000 2.463 32 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 32 E C 0.693 177.304 176.600 0.018 0.000 1.083 32 E CA 0.216 56.606 56.400 -0.017 0.000 0.872 32 E CB 0.142 29.834 29.700 -0.013 0.000 0.966 32 E HN 0.582 nan 8.360 nan 0.000 0.491 33 A N 1.459 124.289 122.820 0.018 0.000 3.117 33 A HA 0.367 4.687 4.320 -0.000 0.000 0.255 33 A C 1.021 178.770 177.584 0.275 0.000 1.583 33 A CA 0.028 52.121 52.037 0.094 0.000 1.234 33 A CB -0.612 18.421 19.000 0.054 0.000 1.076 33 A HN 0.124 nan 8.150 nan 0.000 0.653 34 G N -0.838 108.113 108.800 0.252 0.000 2.720 34 G HA2 0.245 4.205 3.960 -0.000 0.000 0.237 34 G HA3 0.245 4.205 3.960 -0.000 0.000 0.237 34 G C 1.202 176.265 174.900 0.273 0.000 1.239 34 G CA 0.180 45.504 45.100 0.373 0.000 0.847 34 G HN 1.129 nan 8.290 nan 0.000 0.593 35 V N -1.532 118.422 119.914 0.066 0.000 2.867 35 V HA -0.072 4.048 4.120 -0.000 0.000 0.260 35 V C 2.213 178.268 176.094 -0.065 0.000 1.099 35 V CA 2.212 64.414 62.300 -0.163 0.000 1.122 35 V CB -1.116 30.486 31.823 -0.368 0.000 0.708 35 V HN 0.872 nan 8.190 nan 0.000 0.490 36 T N -3.116 111.436 114.554 -0.004 0.000 3.069 36 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 36 T C 1.259 175.969 174.700 0.016 0.000 1.053 36 T CA -0.199 61.901 62.100 0.001 0.000 0.964 36 T CB -0.043 68.831 68.868 0.011 0.000 1.005 36 T HN 0.465 nan 8.240 nan 0.000 0.532 37 R N 0.792 121.315 120.500 0.038 0.000 2.700 37 R HA 0.428 4.768 4.340 -0.000 0.000 0.399 37 R C 0.928 177.254 176.300 0.043 0.000 1.115 37 R CA -0.130 55.993 56.100 0.039 0.000 1.058 37 R CB -0.126 30.203 30.300 0.048 0.000 1.389 37 R HN 0.392 nan 8.270 nan 0.000 0.582 38 L N 0.457 121.699 121.223 0.033 0.000 2.376 38 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 38 L C 0.044 176.917 176.870 0.005 0.000 1.133 38 L CA 0.373 55.231 54.840 0.030 0.000 0.816 38 L CB -0.312 41.749 42.059 0.004 0.000 0.933 38 L HN 0.247 nan 8.230 nan 0.000 0.449 39 N N 0.449 119.148 118.700 -0.002 0.000 2.708 39 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 39 N C 0.945 176.445 175.510 -0.017 0.000 1.097 39 N CA 1.037 54.082 53.050 -0.008 0.000 0.710 39 N CB -1.566 36.917 38.487 -0.005 0.000 1.032 39 N HN 0.619 nan 8.380 nan 0.000 0.551 40 G N -1.513 107.272 108.800 -0.024 0.000 2.253 40 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.209 40 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.209 40 G C 0.169 175.043 174.900 -0.045 0.000 0.997 40 G CA 0.228 45.308 45.100 -0.032 0.000 0.640 40 G HN 0.576 nan 8.290 nan 0.000 0.496 41 R N 1.721 122.194 120.500 -0.045 0.000 2.582 41 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 41 R C 1.216 177.458 176.300 -0.097 0.000 1.078 41 R CA 0.663 56.726 56.100 -0.061 0.000 1.127 41 R CB 0.577 30.851 30.300 -0.044 0.000 1.038 41 R HN 0.495 nan 8.270 nan 0.000 0.500 42 S N 3.044 118.663 115.700 -0.134 0.000 2.592 42 S HA 0.243 4.713 4.470 -0.000 0.000 0.271 42 S C -1.920 172.498 174.600 -0.303 0.000 1.326 42 S CA -1.173 56.889 58.200 -0.229 0.000 1.024 42 S CB 1.558 64.617 63.200 -0.235 0.000 0.921 42 S HN 0.476 nan 8.310 nan 0.000 0.527 43 P HA -0.006 nan 4.420 nan 0.000 0.217 43 P C 1.612 178.495 177.300 -0.695 0.000 1.150 43 P CA 1.630 64.393 63.100 -0.562 0.000 0.832 43 P CB -0.204 30.909 31.700 -0.979 0.000 0.787 44 A N 0.341 122.496 122.820 -1.109 0.000 1.892 44 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 44 A C 2.337 179.812 177.584 -0.183 0.000 1.188 44 A CA 2.463 54.156 52.037 -0.572 0.000 0.631 44 A CB -1.666 17.169 19.000 -0.275 0.000 0.822 44 A HN 0.214 nan 8.150 nan 0.000 0.447 45 A N -0.855 121.859 122.820 -0.177 0.000 1.898 45 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 45 A C 2.239 179.779 177.584 -0.074 0.000 1.181 45 A CA 1.771 53.748 52.037 -0.099 0.000 0.620 45 A CB -0.919 18.024 19.000 -0.095 0.000 0.819 45 A HN 0.424 nan 8.150 nan 0.000 0.442 46 V N -0.310 119.576 119.914 -0.046 0.000 2.427 46 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 46 V C 2.488 178.526 176.094 -0.095 0.000 1.051 46 V CA 1.867 64.150 62.300 -0.030 0.000 1.048 46 V CB -0.701 31.179 31.823 0.095 0.000 0.666 46 V HN 0.591 nan 8.190 nan 0.000 0.456 47 L N 0.867 122.084 121.223 -0.010 0.000 2.046 47 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 47 L C 2.433 179.275 176.870 -0.046 0.000 1.077 47 L CA 2.323 57.155 54.840 -0.013 0.000 0.747 47 L CB -0.852 41.388 42.059 0.303 0.000 0.896 47 L HN 0.211 nan 8.230 nan 0.000 0.432 48 A N -0.736 122.067 122.820 -0.029 0.000 1.902 48 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 48 A C 2.316 179.815 177.584 -0.141 0.000 1.181 48 A CA 1.730 53.732 52.037 -0.060 0.000 0.623 48 A CB -0.708 18.267 19.000 -0.042 0.000 0.818 48 A HN 0.635 nan 8.150 nan 0.000 0.443 49 E N -0.428 119.682 120.200 -0.150 0.000 2.072 49 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 49 E C 1.818 178.257 176.600 -0.268 0.000 0.985 49 E CA 1.152 57.440 56.400 -0.186 0.000 0.801 49 E CB -0.211 29.401 29.700 -0.146 0.000 0.750 49 E HN 0.602 nan 8.360 nan 0.000 0.452 50 I N 0.784 121.173 120.570 -0.300 0.000 2.676 50 I HA -0.118 4.052 4.170 -0.000 0.000 0.259 50 I C 1.435 177.147 176.117 -0.675 0.000 1.194 50 I CA 1.528 62.575 61.300 -0.422 0.000 1.473 50 I CB 0.099 37.865 38.000 -0.389 0.000 1.096 50 I HN 0.262 nan 8.210 nan 0.000 0.443 51 T N -2.796 111.440 114.554 -0.530 0.000 3.134 51 T HA 0.181 4.531 4.350 -0.000 0.000 0.260 51 T C 0.675 175.094 174.700 -0.469 0.000 1.027 51 T CA -0.421 61.324 62.100 -0.592 0.000 0.913 51 T CB -0.111 68.702 68.868 -0.091 0.000 1.046 51 T HN 0.220 nan 8.240 nan 0.000 0.553 52 Q N 1.087 120.608 119.800 -0.466 0.000 2.304 52 Q HA 0.047 4.387 4.340 -0.000 0.000 0.301 52 Q C 0.034 175.842 176.000 -0.320 0.000 1.063 52 Q CA 0.728 56.279 55.803 -0.420 0.000 0.947 52 Q CB 0.019 28.489 28.738 -0.446 0.000 1.201 52 Q HN 0.766 nan 8.270 nan 0.000 0.389 53 H N -0.119 118.932 119.070 -0.031 0.000 3.211 53 H HA -0.215 4.341 4.556 -0.000 0.000 0.240 53 H C -0.186 175.313 175.328 0.285 0.000 1.148 53 H CA 0.978 57.077 56.048 0.084 0.000 1.160 53 H CB -1.011 28.789 29.762 0.063 0.000 1.232 53 H HN 0.678 nan 8.280 nan 0.000 0.321 54 W N 0.599 121.938 121.300 0.066 0.000 2.792 54 W HA 0.259 4.919 4.660 -0.000 0.000 0.262 54 W C 0.912 177.459 176.519 0.047 0.000 1.212 54 W CA 0.232 57.607 57.345 0.049 0.000 1.433 54 W CB 0.286 29.767 29.460 0.034 0.000 1.004 54 W HN -0.044 nan 8.180 nan 0.000 0.608 55 R N 2.905 123.568 120.500 0.272 0.000 2.593 55 R HA 0.033 4.373 4.340 -0.000 0.000 0.282 55 R C 0.993 177.370 176.300 0.128 0.000 1.300 55 R CA 0.175 56.385 56.100 0.183 0.000 1.221 55 R CB 0.075 30.467 30.300 0.152 0.000 1.157 55 R HN 0.053 nan 8.270 nan 0.000 0.555 56 D N 1.485 121.956 120.400 0.117 0.000 2.228 56 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 56 D C 1.215 177.560 176.300 0.075 0.000 0.988 56 D CA 1.570 55.623 54.000 0.088 0.000 0.864 56 D CB 0.142 40.986 40.800 0.073 0.000 0.928 56 D HN 0.643 nan 8.370 nan 0.000 0.469 57 G N -1.009 107.840 108.800 0.082 0.000 2.205 57 G HA2 0.005 3.965 3.960 -0.000 0.000 0.180 57 G HA3 0.005 3.965 3.960 -0.000 0.000 0.180 57 G C 0.631 175.576 174.900 0.074 0.000 1.004 57 G CA 0.272 45.416 45.100 0.073 0.000 0.670 57 G HN 0.967 nan 8.290 nan 0.000 0.496 58 A N 0.288 123.156 122.820 0.079 0.000 2.643 58 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 58 A C 0.470 178.113 177.584 0.100 0.000 1.065 58 A CA 0.904 52.989 52.037 0.079 0.000 0.986 58 A CB 0.414 19.448 19.000 0.058 0.000 1.212 58 A HN 0.572 nan 8.150 nan 0.000 0.516 59 T N 3.905 118.533 114.554 0.124 0.000 2.963 59 T HA 0.426 4.776 4.350 -0.000 0.000 0.343 59 T C -2.849 171.968 174.700 0.196 0.000 1.146 59 T CA -1.167 61.025 62.100 0.154 0.000 1.016 59 T CB 1.321 70.279 68.868 0.150 0.000 1.046 59 T HN 0.279 nan 8.240 nan 0.000 0.496 60 P HA 0.271 nan 4.420 nan 0.000 0.271 60 P C -0.732 176.756 177.300 0.313 0.000 1.218 60 P CA -0.368 62.903 63.100 0.284 0.000 0.780 60 P CB 0.896 32.739 31.700 0.239 0.000 0.901 61 V N 3.340 123.460 119.914 0.343 0.000 2.384 61 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 61 V C 0.711 177.017 176.094 0.352 0.000 1.020 61 V CA -0.464 62.032 62.300 0.325 0.000 0.850 61 V CB 1.594 33.579 31.823 0.270 0.000 0.987 61 V HN 0.327 nan 8.190 nan 0.000 0.436 68 G N 1.412 110.197 108.800 -0.025 0.000 3.284 68 G HA2 0.334 4.294 3.960 -0.000 0.000 0.236 68 G HA3 0.334 4.294 3.960 -0.000 0.000 0.236 68 G C 0.592 175.440 174.900 -0.086 0.000 1.158 68 G CA 0.812 45.882 45.100 -0.051 0.000 0.774 68 G HN 0.851 nan 8.290 nan 0.000 0.545 69 S N 0.311 115.968 115.700 -0.071 0.000 2.713 69 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 69 S C 1.399 175.966 174.600 -0.054 0.000 1.168 69 S CA -0.121 58.036 58.200 -0.071 0.000 0.994 69 S CB 1.015 64.201 63.200 -0.024 0.000 1.054 69 S HN 0.188 nan 8.310 nan 0.000 0.555 70 N N -0.007 118.673 118.700 -0.033 0.000 2.571 70 N HA -0.096 4.644 4.740 -0.000 0.000 0.189 70 N C 1.013 176.514 175.510 -0.016 0.000 1.154 70 N CA 0.986 54.025 53.050 -0.018 0.000 0.907 70 N CB -0.659 37.828 38.487 0.001 0.000 0.977 70 N HN 0.740 nan 8.380 nan 0.000 0.449 71 V N -4.806 115.093 119.914 -0.026 0.000 3.276 71 V HA 0.590 4.710 4.120 -0.000 0.000 0.319 71 V C 0.952 176.998 176.094 -0.079 0.000 1.427 71 V CA -0.204 62.073 62.300 -0.038 0.000 1.102 71 V CB -0.009 31.801 31.823 -0.023 0.000 1.020 71 V HN 0.167 nan 8.190 nan 0.000 0.456 72 G N -0.819 107.931 108.800 -0.084 0.000 2.714 72 G HA2 0.237 4.197 3.960 -0.000 0.000 0.197 72 G HA3 0.237 4.197 3.960 -0.000 0.000 0.197 72 G C 0.217 175.075 174.900 -0.070 0.000 1.449 72 G CA 0.100 45.117 45.100 -0.139 0.000 1.065 72 G HN 0.217 nan 8.290 nan 0.000 0.575 73 W N 0.263 121.392 121.300 -0.285 0.000 2.444 73 W HA 0.282 4.942 4.660 -0.000 0.000 0.308 73 W C 0.577 177.021 176.519 -0.126 0.000 1.183 73 W CA 0.926 58.145 57.345 -0.210 0.000 1.340 73 W CB 0.043 29.373 29.460 -0.215 0.000 1.138 73 W HN 0.288 nan 8.180 nan 0.000 0.510 74 K N 0.188 120.680 120.400 0.153 0.000 2.550 74 K HA 0.249 4.569 4.320 -0.000 0.000 0.252 74 K C -1.222 175.356 176.600 -0.037 0.000 0.943 74 K CA -0.828 55.476 56.287 0.028 0.000 0.806 74 K CB 1.691 34.140 32.500 -0.086 0.000 1.289 74 K HN -0.199 nan 8.250 nan 0.000 0.435 75 I N 3.379 123.927 120.570 -0.037 0.000 2.668 75 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 75 I C -0.546 175.523 176.117 -0.079 0.000 1.168 75 I CA 0.784 62.045 61.300 -0.065 0.000 1.424 75 I CB 0.754 38.721 38.000 -0.054 0.000 1.377 75 I HN 0.630 nan 8.210 nan 0.000 0.560 76 A N 9.310 132.068 122.820 -0.103 0.000 2.412 76 A HA 0.660 4.980 4.320 -0.000 0.000 0.334 76 A C -2.458 175.041 177.584 -0.140 0.000 1.419 76 A CA -1.497 50.485 52.037 -0.091 0.000 0.930 76 A CB -0.431 18.531 19.000 -0.064 0.000 1.149 76 A HN 0.566 nan 8.150 nan 0.000 0.515 77 P HA 0.102 nan 4.420 nan 0.000 0.268 77 P C -0.652 176.615 177.300 -0.055 0.000 1.205 77 P CA 0.259 63.300 63.100 -0.099 0.000 0.771 77 P CB 0.090 31.785 31.700 -0.010 0.000 0.858 78 Y N 1.208 121.536 120.300 0.047 0.000 2.811 78 Y HA -0.031 4.519 4.550 -0.000 0.000 0.334 78 Y C 1.111 177.037 175.900 0.044 0.000 1.247 78 Y CA 0.465 58.598 58.100 0.055 0.000 1.526 78 Y CB -0.458 38.050 38.460 0.079 0.000 1.284 78 Y HN 0.129 nan 8.280 nan 0.000 0.586 79 L N 7.036 128.378 121.223 0.197 0.000 2.313 79 L HA 0.264 4.604 4.340 -0.000 0.000 0.282 79 L C -2.072 174.864 176.870 0.110 0.000 1.092 79 L CA -2.072 52.836 54.840 0.113 0.000 0.831 79 L CB 0.540 42.635 42.059 0.060 0.000 1.159 79 L HN 0.390 nan 8.230 nan 0.000 0.442 80 P HA 0.215 nan 4.420 nan 0.000 0.279 80 P C -0.624 176.694 177.300 0.029 0.000 1.239 80 P CA -0.322 62.812 63.100 0.057 0.000 0.789 80 P CB 1.137 32.862 31.700 0.041 0.000 0.933 81 L N 4.321 125.563 121.223 0.031 0.000 2.399 81 L HA 0.405 4.745 4.340 -0.000 0.000 0.266 81 L C -1.468 175.394 176.870 -0.012 0.000 1.114 81 L CA -1.991 52.851 54.840 0.004 0.000 0.804 81 L CB 0.179 42.267 42.059 0.048 0.000 1.146 81 L HN 0.284 nan 8.230 nan 0.000 0.451 82 P HA 0.385 nan 4.420 nan 0.000 0.274 82 P C -1.311 175.915 177.300 -0.123 0.000 1.231 82 P CA -0.358 62.673 63.100 -0.115 0.000 0.790 82 P CB 1.434 33.044 31.700 -0.150 0.000 0.951 83 A N 1.051 123.760 122.820 -0.185 0.000 2.547 83 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 83 A C -0.591 176.860 177.584 -0.220 0.000 1.056 83 A CA -0.660 51.285 52.037 -0.154 0.000 0.688 83 A CB 1.357 20.291 19.000 -0.111 0.000 1.282 83 A HN 0.610 nan 8.150 nan 0.000 0.400 84 A N 0.786 123.522 122.820 -0.140 0.000 2.462 84 A HA 0.539 4.859 4.320 -0.000 0.000 0.243 84 A C 0.536 178.059 177.584 -0.102 0.000 1.076 84 A CA -0.170 51.808 52.037 -0.099 0.000 0.773 84 A CB -0.491 18.497 19.000 -0.019 0.000 1.010 84 A HN 1.000 nan 8.150 nan 0.000 0.493 85 F N 1.881 121.795 119.950 -0.060 0.000 2.147 85 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 85 F C 2.802 178.559 175.800 -0.072 0.000 1.084 85 F CA 2.594 60.551 58.000 -0.071 0.000 1.268 85 F CB -0.292 38.663 39.000 -0.075 0.000 1.009 85 F HN 0.639 nan 8.300 nan 0.000 0.486 86 S N -1.207 114.564 115.700 0.119 0.000 2.522 86 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 86 S C 1.458 176.059 174.600 0.002 0.000 0.986 86 S CA 0.896 59.120 58.200 0.040 0.000 0.929 86 S CB -0.385 62.829 63.200 0.024 0.000 0.769 86 S HN 0.276 nan 8.310 nan 0.000 0.529 87 D N 2.091 122.487 120.400 -0.008 0.000 2.178 87 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 87 D C 1.739 178.025 176.300 -0.023 0.000 0.974 87 D CA 0.712 54.699 54.000 -0.021 0.000 0.841 87 D CB -0.327 40.455 40.800 -0.030 0.000 0.953 87 D HN 0.457 nan 8.370 nan 0.000 0.478 88 I N 0.961 121.517 120.570 -0.025 0.000 2.127 88 I HA -0.199 3.971 4.170 -0.000 0.000 0.241 88 I C 2.564 178.659 176.117 -0.035 0.000 1.075 88 I CA 1.535 62.821 61.300 -0.025 0.000 1.334 88 I CB -0.600 37.384 38.000 -0.026 0.000 1.040 88 I HN 0.027 nan 8.210 nan 0.000 0.405 89 G N -0.177 108.592 108.800 -0.051 0.000 2.462 89 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 89 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 89 G C 1.537 176.376 174.900 -0.102 0.000 1.121 89 G CA 0.472 45.520 45.100 -0.087 0.000 0.758 89 G HN 0.472 nan 8.290 nan 0.000 0.559 90 Q N -0.819 118.941 119.800 -0.066 0.000 2.424 90 Q HA 0.135 4.475 4.340 -0.000 0.000 0.204 90 Q C 1.140 177.120 176.000 -0.032 0.000 0.933 90 Q CA 0.288 56.055 55.803 -0.060 0.000 0.929 90 Q CB 0.462 29.178 28.738 -0.038 0.000 1.037 90 Q HN 0.470 nan 8.270 nan 0.000 0.511 91 Q N 0.632 120.422 119.800 -0.016 0.000 2.233 91 Q HA 0.279 4.619 4.340 -0.000 0.000 0.340 91 Q C -0.844 175.179 176.000 0.039 0.000 0.899 91 Q CA -0.213 55.599 55.803 0.015 0.000 1.139 91 Q CB 0.757 29.503 28.738 0.012 0.000 1.273 91 Q HN 0.224 nan 8.270 nan 0.000 0.431 92 L N 0.352 121.612 121.223 0.063 0.000 2.453 92 L HA 0.279 4.619 4.340 -0.000 0.000 0.261 92 L C 0.499 177.486 176.870 0.195 0.000 1.179 92 L CA -0.010 54.914 54.840 0.140 0.000 0.813 92 L CB 0.797 42.970 42.059 0.190 0.000 1.110 92 L HN 0.024 nan 8.230 nan 0.000 0.466 93 T N 1.843 116.481 114.554 0.139 0.000 2.733 93 T HA 0.452 4.802 4.350 -0.000 0.000 0.294 93 T C 0.112 174.794 174.700 -0.030 0.000 0.956 93 T CA -0.513 61.611 62.100 0.041 0.000 0.987 93 T CB 1.180 70.028 68.868 -0.034 0.000 0.920 93 T HN 0.650 nan 8.240 nan 0.000 0.470 94 A N 2.827 125.563 122.820 -0.140 0.000 2.409 94 A HA 0.445 4.765 4.320 -0.000 0.000 0.262 94 A C 1.318 178.635 177.584 -0.445 0.000 1.113 94 A CA -0.606 51.127 52.037 -0.506 0.000 0.790 94 A CB 0.119 18.772 19.000 -0.579 0.000 1.046 94 A HN 0.916 nan 8.150 nan 0.000 0.496 95 V N 0.577 120.144 119.914 -0.578 0.000 3.578 95 V HA 0.610 4.730 4.120 -0.000 0.000 0.290 95 V C 0.780 176.649 176.094 -0.375 0.000 1.376 95 V CA 0.383 62.338 62.300 -0.576 0.000 1.083 95 V CB -1.086 30.039 31.823 -1.162 0.000 0.911 95 V HN 2.315 nan 8.190 nan 0.000 0.433 96 G N 0.155 108.719 108.800 -0.393 0.000 2.484 96 G HA2 0.228 4.188 3.960 -0.000 0.000 0.685 96 G HA3 0.228 4.188 3.960 -0.000 0.000 0.685 96 G C -0.285 174.478 174.900 -0.229 0.000 1.294 96 G CA 0.054 45.010 45.100 -0.240 0.000 0.879 96 G HN 0.957 nan 8.290 nan 0.000 0.646 97 D N -0.418 119.899 120.400 -0.138 0.000 2.870 97 D HA -0.191 4.449 4.640 -0.000 0.000 0.228 97 D C 0.854 177.114 176.300 -0.067 0.000 1.147 97 D CA 2.503 56.468 54.000 -0.058 0.000 0.757 97 D CB -0.884 39.918 40.800 0.004 0.000 1.091 97 D HN 1.849 nan 8.370 nan 0.000 0.429 98 N N -0.932 117.674 118.700 -0.157 0.000 2.735 98 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 98 N C -0.907 174.545 175.510 -0.096 0.000 1.083 98 N CA 1.310 54.341 53.050 -0.031 0.000 0.703 98 N CB -1.183 37.417 38.487 0.188 0.000 1.005 98 N HN 0.656 nan 8.380 nan 0.000 0.550 99 I N 0.224 120.534 120.570 -0.433 0.000 2.404 99 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 99 I C -0.238 175.529 176.117 -0.583 0.000 0.992 99 I CA -0.673 60.455 61.300 -0.287 0.000 1.149 99 I CB 0.829 38.700 38.000 -0.214 0.000 1.315 99 I HN 0.040 nan 8.210 nan 0.000 0.446 100 W N 6.450 127.715 121.300 -0.059 0.000 2.819 100 W HA 0.660 5.320 4.660 -0.000 0.000 0.337 100 W C -0.765 175.721 176.519 -0.055 0.000 1.077 100 W CA -0.385 56.919 57.345 -0.069 0.000 1.226 100 W CB 1.287 30.727 29.460 -0.033 0.000 1.419 100 W HN 0.101 nan 8.180 nan 0.000 0.502 101 I N 3.596 124.240 120.570 0.123 0.000 2.404 101 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 101 I C -0.255 175.918 176.117 0.093 0.000 0.992 101 I CA -1.021 60.325 61.300 0.076 0.000 1.149 101 I CB 1.217 39.202 38.000 -0.025 0.000 1.315 101 I HN 0.205 nan 8.210 nan 0.000 0.446 102 I N 8.090 128.715 120.570 0.091 0.000 2.395 102 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 102 I C -1.956 174.187 176.117 0.043 0.000 1.023 102 I CA -1.537 59.799 61.300 0.060 0.000 1.350 102 I CB 0.853 38.882 38.000 0.050 0.000 1.409 102 I HN 0.317 nan 8.210 nan 0.000 0.507 103 P HA 0.220 nan 4.420 nan 0.000 0.279 103 P C -0.046 177.280 177.300 0.044 0.000 1.252 103 P CA -0.302 62.804 63.100 0.010 0.000 0.811 103 P CB 0.928 32.636 31.700 0.012 0.000 1.035 104 G N 0.650 109.488 108.800 0.063 0.000 2.588 104 G HA2 0.509 4.469 3.960 -0.000 0.000 0.278 104 G HA3 0.509 4.469 3.960 -0.000 0.000 0.278 104 G C -0.694 174.384 174.900 0.296 0.000 1.307 104 G CA -0.676 44.557 45.100 0.223 0.000 1.016 104 G HN 0.443 nan 8.290 nan 0.000 0.503 105 L N -0.930 120.473 121.223 0.301 0.000 2.370 105 L HA 0.591 4.931 4.340 -0.000 0.000 0.266 105 L C -0.059 176.960 176.870 0.248 0.000 1.002 105 L CA -0.953 54.019 54.840 0.221 0.000 0.818 105 L CB 2.200 44.302 42.059 0.072 0.000 1.325 105 L HN 0.799 nan 8.230 nan 0.000 0.418 106 C N 0.274 119.689 119.300 0.193 0.000 2.898 106 C HA 0.914 5.374 4.460 -0.000 0.000 0.304 106 C C -0.597 174.419 174.990 0.043 0.000 1.237 106 C CA -0.773 58.273 59.018 0.046 0.000 1.529 106 C CB 1.287 28.925 27.740 -0.169 0.000 2.021 106 C HN 0.509 nan 8.230 nan 0.000 0.474 107 V N 1.963 121.806 119.914 -0.118 0.000 2.604 107 V HA 0.799 4.919 4.120 -0.000 0.000 0.305 107 V C -0.088 175.894 176.094 -0.186 0.000 1.043 107 V CA -0.025 62.172 62.300 -0.172 0.000 0.888 107 V CB 1.870 33.507 31.823 -0.310 0.000 0.995 107 V HN 1.085 nan 8.190 nan 0.000 0.429 108 S N 5.134 120.734 115.700 -0.167 0.000 2.721 108 S HA 0.711 5.181 4.470 -0.000 0.000 0.264 108 S C -0.648 173.798 174.600 -0.256 0.000 1.161 108 S CA -0.774 57.300 58.200 -0.210 0.000 1.113 108 S CB 0.356 63.542 63.200 -0.023 0.000 1.079 108 S HN 0.951 nan 8.310 nan 0.000 0.479 109 R N 2.053 122.273 120.500 -0.467 0.000 2.766 109 R HA 0.573 4.913 4.340 -0.000 0.000 0.270 109 R C -0.556 175.532 176.300 -0.353 0.000 1.035 109 R CA -0.851 55.074 56.100 -0.291 0.000 0.911 109 R CB -0.154 30.042 30.300 -0.174 0.000 1.243 109 R HN 0.152 nan 8.270 nan 0.000 0.460 110 D N 0.065 120.387 120.400 -0.131 0.000 2.158 110 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 110 D C 0.651 176.935 176.300 -0.028 0.000 0.995 110 D CA 1.804 55.789 54.000 -0.026 0.000 0.846 110 D CB -0.060 40.739 40.800 -0.002 0.000 0.941 110 D HN 0.570 nan 8.370 nan 0.000 0.456 111 D N -1.011 119.337 120.400 -0.087 0.000 2.349 111 D HA 0.010 4.650 4.640 -0.000 0.000 0.214 111 D C -0.673 175.574 176.300 -0.088 0.000 1.063 111 D CA 0.004 53.969 54.000 -0.058 0.000 0.847 111 D CB 0.232 41.002 40.800 -0.051 0.000 0.933 111 D HN -0.080 nan 8.370 nan 0.000 0.513 112 N N -0.098 118.475 118.700 -0.212 0.000 2.697 112 N HA 0.082 4.822 4.740 -0.000 0.000 0.271 112 N C -2.128 173.115 175.510 -0.445 0.000 1.149 112 N CA -0.394 52.520 53.050 -0.227 0.000 0.939 112 N CB 0.327 38.697 38.487 -0.194 0.000 1.534 112 N HN -0.058 nan 8.380 nan 0.000 0.556 113 H N 1.771 120.772 119.070 -0.116 0.000 2.511 113 H HA 0.609 5.165 4.556 -0.000 0.000 0.328 113 H C -0.408 174.815 175.328 -0.175 0.000 1.044 113 H CA -0.536 55.434 56.048 -0.130 0.000 1.212 113 H CB 1.128 30.841 29.762 -0.082 0.000 1.428 113 H HN 0.325 nan 8.280 nan 0.000 0.483 114 N N 1.666 120.261 118.700 -0.175 0.000 2.405 114 N HA 0.422 5.162 4.740 -0.000 0.000 0.274 114 N C -1.195 174.228 175.510 -0.144 0.000 1.170 114 N CA -0.442 52.454 53.050 -0.256 0.000 0.848 114 N CB 3.032 41.096 38.487 -0.706 0.000 1.629 114 N HN 0.390 nan 8.380 nan 0.000 0.481 118 G N 2.845 111.717 108.800 0.120 0.000 2.909 118 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.198 118 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.198 118 G C 0.492 175.469 174.900 0.127 0.000 1.124 118 G CA 0.134 45.323 45.100 0.149 0.000 0.796 118 G HN 0.490 nan 8.290 nan 0.000 0.489 119 E N 1.439 121.677 120.200 0.063 0.000 2.274 119 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 119 E C 2.292 178.875 176.600 -0.029 0.000 0.996 119 E CA 1.267 57.678 56.400 0.019 0.000 0.840 119 E CB -0.059 29.626 29.700 -0.024 0.000 0.772 119 E HN 0.706 nan 8.360 nan 0.000 0.491 120 E N 0.517 120.692 120.200 -0.041 0.000 2.160 120 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 120 E C 1.419 177.990 176.600 -0.048 0.000 0.991 120 E CA 1.499 57.860 56.400 -0.066 0.000 0.810 120 E CB -0.627 29.043 29.700 -0.052 0.000 0.742 120 E HN 0.152 nan 8.360 nan 0.000 0.466 121 T N 1.500 116.044 114.554 -0.017 0.000 2.812 121 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 121 T C 1.976 176.615 174.700 -0.103 0.000 1.042 121 T CA 1.493 63.543 62.100 -0.084 0.000 1.140 121 T CB -0.134 68.667 68.868 -0.111 0.000 0.870 121 T HN 0.275 nan 8.240 nan 0.000 0.445 122 Q N 0.314 120.113 119.800 -0.001 0.000 2.061 122 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 122 Q C 2.377 178.322 176.000 -0.092 0.000 0.984 122 Q CA 1.170 56.969 55.803 -0.008 0.000 0.846 122 Q CB -0.438 28.328 28.738 0.048 0.000 0.902 122 Q HN 0.311 nan 8.270 nan 0.000 0.421 123 L N 0.856 122.006 121.223 -0.122 0.000 2.043 123 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 123 L C 2.005 178.756 176.870 -0.197 0.000 1.075 123 L CA 1.638 56.339 54.840 -0.232 0.000 0.752 123 L CB -0.532 41.410 42.059 -0.194 0.000 0.891 123 L HN 0.214 nan 8.230 nan 0.000 0.432 124 L N -0.891 120.276 121.223 -0.095 0.000 2.083 124 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 124 L C 2.425 179.185 176.870 -0.184 0.000 1.083 124 L CA 1.340 56.126 54.840 -0.090 0.000 0.752 124 L CB -1.094 40.917 42.059 -0.080 0.000 0.899 124 L HN 0.501 nan 8.230 nan 0.000 0.433 125 G N -1.006 107.690 108.800 -0.174 0.000 2.402 125 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 125 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 125 G C 1.739 176.556 174.900 -0.138 0.000 1.162 125 G CA 0.688 45.689 45.100 -0.165 0.000 0.777 125 G HN 0.472 nan 8.290 nan 0.000 0.539 126 A N 1.081 123.825 122.820 -0.128 0.000 1.908 126 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 126 A C 2.321 179.895 177.584 -0.016 0.000 1.181 126 A CA 2.286 54.298 52.037 -0.042 0.000 0.627 126 A CB -0.464 18.532 19.000 -0.007 0.000 0.818 126 A HN 0.344 nan 8.150 nan 0.000 0.445 127 R N 0.356 120.731 120.500 -0.208 0.000 2.103 127 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 127 R C 1.998 178.165 176.300 -0.222 0.000 1.142 127 R CA 2.282 58.215 56.100 -0.279 0.000 0.960 127 R CB -0.856 28.966 30.300 -0.797 0.000 0.858 127 R HN 0.395 nan 8.270 nan 0.000 0.439 128 A N -0.284 122.408 122.820 -0.214 0.000 1.930 128 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 128 A C 2.200 179.712 177.584 -0.120 0.000 1.176 128 A CA 1.119 53.049 52.037 -0.178 0.000 0.632 128 A CB -0.230 18.656 19.000 -0.191 0.000 0.819 128 A HN 0.346 nan 8.150 nan 0.000 0.445 129 L N -1.872 119.297 121.223 -0.090 0.000 2.202 129 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 129 L C 1.121 177.967 176.870 -0.039 0.000 1.083 129 L CA 0.855 55.658 54.840 -0.063 0.000 0.790 129 L CB 0.106 42.133 42.059 -0.052 0.000 0.942 129 L HN 0.346 nan 8.230 nan 0.000 0.452 130 A N -0.133 122.680 122.820 -0.012 0.000 3.307 130 A HA 0.465 4.785 4.320 -0.000 0.000 0.289 130 A C -2.645 174.954 177.584 0.026 0.000 1.138 130 A CA -0.883 51.151 52.037 -0.005 0.000 0.860 130 A CB -0.180 18.817 19.000 -0.005 0.000 1.318 130 A HN -0.158 nan 8.150 nan 0.000 0.551 131 P HA 0.281 nan 4.420 nan 0.000 0.265 131 P C 0.184 177.446 177.300 -0.063 0.000 1.193 131 P CA 0.738 63.849 63.100 0.019 0.000 0.765 131 P CB 1.221 32.899 31.700 -0.036 0.000 0.823 132 S N 0.865 116.468 115.700 -0.162 0.000 2.688 132 S HA 0.442 4.912 4.470 -0.000 0.000 0.275 132 S C 0.893 175.315 174.600 -0.297 0.000 1.175 132 S CA 0.009 58.010 58.200 -0.332 0.000 0.818 132 S CB 0.587 63.459 63.200 -0.546 0.000 1.157 132 S HN 0.351 nan 8.310 nan 0.000 0.482 133 S N 0.130 115.704 115.700 -0.210 0.000 2.486 133 S HA 0.334 4.804 4.470 -0.000 0.000 0.220 133 S C 0.082 174.649 174.600 -0.056 0.000 1.011 133 S CA 0.045 58.206 58.200 -0.065 0.000 0.921 133 S CB 0.029 63.214 63.200 -0.024 0.000 0.785 133 S HN 0.530 nan 8.310 nan 0.000 0.517 134 V N 2.034 121.828 119.914 -0.200 0.000 2.577 134 V HA 0.504 4.624 4.120 -0.000 0.000 0.303 134 V C -1.695 174.218 176.094 -0.300 0.000 1.042 134 V CA -0.901 61.376 62.300 -0.039 0.000 0.872 134 V CB 1.180 33.067 31.823 0.107 0.000 0.998 134 V HN 0.373 nan 8.190 nan 0.000 0.423 135 Y N 3.111 123.464 120.300 0.087 0.000 2.364 135 Y HA 0.768 5.318 4.550 -0.000 0.000 0.340 135 Y C 0.154 175.971 175.900 -0.137 0.000 0.975 135 Y CA -0.791 57.293 58.100 -0.026 0.000 1.089 135 Y CB 2.004 40.477 38.460 0.021 0.000 1.192 135 Y HN 0.394 nan 8.280 nan 0.000 0.454 139 G N -0.658 108.141 108.800 -0.002 0.000 2.455 139 G HA2 0.254 4.214 3.960 -0.000 0.000 0.223 139 G HA3 0.254 4.214 3.960 -0.000 0.000 0.223 139 G C 0.369 175.337 174.900 0.113 0.000 1.226 139 G CA 0.483 45.612 45.100 0.049 0.000 0.948 139 G HN 0.496 nan 8.290 nan 0.000 0.478 140 T N 0.466 115.068 114.554 0.081 0.000 2.777 140 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 140 T C 0.572 175.440 174.700 0.280 0.000 1.040 140 T CA 1.604 63.767 62.100 0.104 0.000 1.141 140 T CB -0.354 68.488 68.868 -0.043 0.000 0.868 140 T HN 0.423 nan 8.240 nan 0.000 0.444 141 H N -0.553 118.581 119.070 0.107 0.000 2.792 141 H HA 0.429 4.985 4.556 -0.000 0.000 0.298 141 H C -0.878 174.525 175.328 0.126 0.000 1.042 141 H CA -1.176 54.946 56.048 0.125 0.000 1.300 141 H CB 0.706 30.542 29.762 0.123 0.000 1.431 141 H HN 0.191 nan 8.280 nan 0.000 0.496 142 C N 4.944 124.404 119.300 0.267 0.000 2.576 142 C HA 0.159 4.619 4.460 -0.000 0.000 0.401 142 C C 0.004 175.161 174.990 0.279 0.000 1.314 142 C CA -0.523 58.622 59.018 0.212 0.000 1.855 142 C CB -0.832 27.056 27.740 0.246 0.000 2.537 142 C HN 0.642 nan 8.230 nan 0.000 0.578 143 K N 5.310 125.825 120.400 0.193 0.000 2.213 143 K HA 0.310 4.630 4.320 -0.000 0.000 0.270 143 K C -1.166 175.572 176.600 0.230 0.000 1.002 143 K CA 0.023 56.454 56.287 0.239 0.000 0.868 143 K CB 1.096 33.649 32.500 0.089 0.000 1.093 143 K HN 0.720 nan 8.250 nan 0.000 0.454 144 W N 2.349 123.670 121.300 0.036 0.000 2.329 144 W HA 0.335 4.995 4.660 -0.000 0.000 0.312 144 W C -0.346 176.311 176.519 0.229 0.000 1.054 144 W CA -0.610 56.670 57.345 -0.108 0.000 1.245 144 W CB 1.175 30.189 29.460 -0.744 0.000 1.255 144 W HN 0.069 nan 8.180 nan 0.000 0.436 145 V N 5.362 125.611 119.914 0.559 0.000 2.495 145 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 145 V C -0.194 176.304 176.094 0.674 0.000 1.031 145 V CA -1.163 61.513 62.300 0.626 0.000 0.871 145 V CB 1.552 33.611 31.823 0.393 0.000 0.988 145 V HN 0.322 nan 8.190 nan 0.000 0.432 146 L N 4.448 125.992 121.223 0.535 0.000 2.272 146 L HA 0.861 5.201 4.340 -0.000 0.000 0.289 146 L C 0.242 177.303 176.870 0.318 0.000 1.032 146 L CA 0.055 55.071 54.840 0.294 0.000 0.810 146 L CB 1.412 43.481 42.059 0.017 0.000 1.205 146 L HN 0.878 nan 8.230 nan 0.000 0.422 147 A N 2.731 125.755 122.820 0.340 0.000 2.593 147 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 147 A C -1.669 176.130 177.584 0.358 0.000 1.126 147 A CA -0.637 51.638 52.037 0.396 0.000 0.695 147 A CB 1.829 21.164 19.000 0.558 0.000 1.290 147 A HN 0.709 nan 8.150 nan 0.000 0.414 148 D N -1.095 119.535 120.400 0.384 0.000 2.758 148 D HA 0.516 5.156 4.640 -0.000 0.000 0.262 148 D C 0.644 177.133 176.300 0.315 0.000 1.113 148 D CA -0.676 53.490 54.000 0.278 0.000 1.114 148 D CB 0.432 41.364 40.800 0.221 0.000 1.363 148 D HN 0.135 nan 8.370 nan 0.000 0.617 149 R N -0.475 120.140 120.500 0.191 0.000 2.152 149 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 149 R C 1.795 178.210 176.300 0.191 0.000 1.117 149 R CA 1.008 57.185 56.100 0.129 0.000 0.981 149 R CB -0.462 29.871 30.300 0.056 0.000 0.870 149 R HN 0.480 nan 8.270 nan 0.000 0.451 150 R N -0.485 120.158 120.500 0.239 0.000 2.121 150 R HA 0.172 4.512 4.340 -0.000 0.000 0.206 150 R C 0.348 176.793 176.300 0.243 0.000 1.094 150 R CA 0.378 56.605 56.100 0.213 0.000 1.055 150 R CB 0.509 30.877 30.300 0.112 0.000 0.964 150 R HN 0.155 nan 8.270 nan 0.000 0.473 151 Q N 0.546 120.408 119.800 0.102 0.000 2.377 151 Q HA 0.394 4.734 4.340 -0.000 0.000 0.271 151 Q C -1.116 174.661 176.000 -0.372 0.000 1.077 151 Q CA -0.637 55.028 55.803 -0.230 0.000 0.820 151 Q CB 2.932 31.426 28.738 -0.406 0.000 1.347 151 Q HN 0.092 nan 8.270 nan 0.000 0.444 152 I N 2.734 122.929 120.570 -0.624 0.000 2.379 152 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 152 I C 1.032 176.988 176.117 -0.269 0.000 1.063 152 I CA -0.017 61.032 61.300 -0.419 0.000 1.351 152 I CB 0.391 38.104 38.000 -0.479 0.000 1.410 152 I HN 0.646 nan 8.210 nan 0.000 0.505 153 H N 3.138 122.212 119.070 0.006 0.000 2.476 153 H HA 0.245 4.801 4.556 -0.000 0.000 0.292 153 H C -0.115 175.242 175.328 0.048 0.000 1.019 153 H CA 0.514 56.572 56.048 0.016 0.000 1.330 153 H CB 0.812 30.578 29.762 0.006 0.000 1.451 153 H HN 0.559 nan 8.280 nan 0.000 0.535 154 D N -1.056 119.485 120.400 0.234 0.000 2.683 154 D HA 0.251 4.891 4.640 -0.000 0.000 0.246 154 D C -1.558 174.996 176.300 0.424 0.000 1.238 154 D CA -0.570 53.554 54.000 0.207 0.000 0.759 154 D CB 1.656 42.510 40.800 0.091 0.000 1.349 154 D HN -0.005 nan 8.370 nan 0.000 0.426 155 F N -0.582 119.497 119.950 0.215 0.000 2.668 155 F HA 0.761 5.288 4.527 -0.000 0.000 0.309 155 F C -1.165 174.802 175.800 0.279 0.000 1.117 155 F CA -0.935 57.259 58.000 0.324 0.000 0.951 155 F CB 1.156 40.296 39.000 0.233 0.000 1.323 155 F HN 0.040 nan 8.300 nan 0.000 0.451 156 R N 0.727 121.476 120.500 0.415 0.000 2.832 156 R HA 0.731 5.071 4.340 -0.000 0.000 0.271 156 R C -1.294 175.167 176.300 0.269 0.000 0.996 156 R CA -0.997 55.209 56.100 0.177 0.000 0.977 156 R CB 2.048 32.385 30.300 0.061 0.000 1.168 156 R HN 0.886 nan 8.270 nan 0.000 0.482 157 T N 0.873 115.525 114.554 0.163 0.000 2.824 157 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 157 T C -0.521 174.228 174.700 0.082 0.000 0.993 157 T CA -0.546 61.667 62.100 0.188 0.000 0.967 157 T CB 1.811 70.781 68.868 0.170 0.000 0.960 157 T HN 0.161 nan 8.240 nan 0.000 0.441 158 V N 4.465 124.454 119.914 0.126 0.000 2.448 158 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 158 V C 0.474 176.643 176.094 0.123 0.000 1.025 158 V CA -0.846 61.506 62.300 0.086 0.000 0.859 158 V CB 1.699 33.577 31.823 0.093 0.000 0.988 158 V HN 0.828 nan 8.190 nan 0.000 0.431 159 L N 3.935 125.200 121.223 0.069 0.000 2.919 159 L HA 0.070 4.410 4.340 -0.000 0.000 0.242 159 L C 1.689 178.671 176.870 0.187 0.000 1.366 159 L CA 0.108 55.011 54.840 0.105 0.000 1.212 159 L CB -0.750 41.330 42.059 0.036 0.000 1.604 159 L HN 0.827 nan 8.230 nan 0.000 0.433 160 T N -0.275 114.411 114.554 0.219 0.000 2.701 160 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 160 T C 1.933 176.781 174.700 0.247 0.000 1.040 160 T CA 1.567 63.803 62.100 0.226 0.000 1.147 160 T CB -0.020 69.011 68.868 0.272 0.000 0.865 160 T HN 0.658 nan 8.240 nan 0.000 0.426 161 G N 0.739 109.688 108.800 0.248 0.000 2.403 161 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 161 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 161 G C 1.394 176.459 174.900 0.275 0.000 1.154 161 G CA 0.980 46.218 45.100 0.230 0.000 0.784 161 G HN 0.591 nan 8.290 nan 0.000 0.538 162 E N -0.257 120.112 120.200 0.281 0.000 2.051 162 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 162 E C 2.323 179.091 176.600 0.281 0.000 0.991 162 E CA 0.921 57.505 56.400 0.306 0.000 0.799 162 E CB -0.257 29.648 29.700 0.342 0.000 0.748 162 E HN 0.273 nan 8.360 nan 0.000 0.449 163 L N 1.093 122.451 121.223 0.224 0.000 2.093 163 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 163 L C 2.397 179.359 176.870 0.154 0.000 1.085 163 L CA 1.983 56.917 54.840 0.157 0.000 0.755 163 L CB -0.712 41.423 42.059 0.127 0.000 0.904 163 L HN 0.363 nan 8.230 nan 0.000 0.435 164 H N -1.333 117.818 119.070 0.134 0.000 2.290 164 H HA -0.280 4.276 4.556 -0.000 0.000 0.298 164 H C 2.250 177.657 175.328 0.132 0.000 1.087 164 H CA 2.317 58.442 56.048 0.128 0.000 1.291 164 H CB -0.099 29.749 29.762 0.143 0.000 1.369 164 H HN 0.660 nan 8.280 nan 0.000 0.492 165 H N 0.606 119.787 119.070 0.185 0.000 2.319 165 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 165 H C 2.685 178.038 175.328 0.042 0.000 1.092 165 H CA 2.126 58.245 56.048 0.119 0.000 1.302 165 H CB -0.623 29.223 29.762 0.141 0.000 1.373 165 H HN 0.287 nan 8.280 nan 0.000 0.497 166 L N -0.276 120.782 121.223 -0.274 0.000 2.012 166 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 166 L C 2.722 179.476 176.870 -0.194 0.000 1.073 166 L CA 1.474 56.132 54.840 -0.305 0.000 0.748 166 L CB -0.514 41.495 42.059 -0.083 0.000 0.891 166 L HN 0.333 nan 8.230 nan 0.000 0.431 167 L N -0.976 120.175 121.223 -0.120 0.000 2.109 167 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 167 L C 2.482 179.283 176.870 -0.115 0.000 1.086 167 L CA 0.634 55.422 54.840 -0.087 0.000 0.760 167 L CB -0.313 41.714 42.059 -0.053 0.000 0.910 167 L HN 0.232 nan 8.230 nan 0.000 0.437 168 L N -0.946 120.163 121.223 -0.190 0.000 2.068 168 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 168 L C 2.181 178.996 176.870 -0.091 0.000 1.076 168 L CA 1.764 56.507 54.840 -0.163 0.000 0.753 168 L CB -0.236 41.670 42.059 -0.254 0.000 0.910 168 L HN 0.200 nan 8.230 nan 0.000 0.439 169 Q N -1.342 118.394 119.800 -0.106 0.000 2.246 169 Q HA 0.276 4.616 4.340 -0.000 0.000 0.222 169 Q C 1.505 177.453 176.000 -0.087 0.000 0.851 169 Q CA 0.272 56.044 55.803 -0.052 0.000 0.945 169 Q CB 1.220 29.989 28.738 0.052 0.000 1.122 169 Q HN 0.494 nan 8.270 nan 0.000 0.508 170 L N -0.173 120.955 121.223 -0.158 0.000 2.781 170 L HA 0.203 4.543 4.340 -0.000 0.000 0.245 170 L C 0.955 177.791 176.870 -0.057 0.000 1.118 170 L CA 0.043 54.818 54.840 -0.108 0.000 0.918 170 L CB 0.646 42.611 42.059 -0.156 0.000 1.246 170 L HN -0.028 nan 8.230 nan 0.000 0.526 171 S N -0.031 115.638 115.700 -0.051 0.000 2.704 171 S HA 0.329 4.799 4.470 -0.000 0.000 0.305 171 S C 0.976 175.584 174.600 0.014 0.000 1.107 171 S CA -0.678 57.516 58.200 -0.010 0.000 0.993 171 S CB 1.805 65.004 63.200 -0.002 0.000 1.110 171 S HN 0.174 nan 8.310 nan 0.000 0.534 172 L N 0.542 121.791 121.223 0.043 0.000 2.189 172 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 172 L C 2.072 178.982 176.870 0.066 0.000 1.097 172 L CA 1.315 56.196 54.840 0.068 0.000 0.764 172 L CB -1.520 40.605 42.059 0.110 0.000 0.900 172 L HN 0.501 nan 8.230 nan 0.000 0.436 173 V N 1.021 120.968 119.914 0.055 0.000 2.407 173 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 173 V C 2.424 178.563 176.094 0.073 0.000 1.055 173 V CA 2.048 64.369 62.300 0.034 0.000 1.049 173 V CB -1.111 30.726 31.823 0.023 0.000 0.662 173 V HN 0.705 nan 8.190 nan 0.000 0.455 174 G N -1.164 107.656 108.800 0.033 0.000 3.159 174 G HA2 0.393 4.353 3.960 -0.000 0.000 0.232 174 G HA3 0.393 4.353 3.960 -0.000 0.000 0.232 174 G C 0.600 175.502 174.900 0.003 0.000 1.116 174 G CA 0.513 45.618 45.100 0.008 0.000 0.767 174 G HN 0.574 nan 8.290 nan 0.000 0.547 175 A N 0.016 122.854 122.820 0.029 0.000 2.561 175 A HA 0.465 4.785 4.320 -0.000 0.000 0.234 175 A C 1.740 179.336 177.584 0.019 0.000 1.055 175 A CA 0.975 53.027 52.037 0.024 0.000 0.756 175 A CB -0.301 18.721 19.000 0.037 0.000 0.986 175 A HN 1.671 nan 8.150 nan 0.000 0.505 176 G N 0.875 109.676 108.800 0.002 0.000 2.179 176 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 176 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 176 G C 0.046 174.918 174.900 -0.047 0.000 1.010 176 G CA 0.554 45.650 45.100 -0.007 0.000 0.736 176 G HN 0.778 nan 8.290 nan 0.000 0.513 177 L N 1.049 122.226 121.223 -0.077 0.000 2.399 177 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 177 L C -0.706 176.121 176.870 -0.072 0.000 1.114 177 L CA -1.944 52.819 54.840 -0.128 0.000 0.804 177 L CB 0.746 42.703 42.059 -0.169 0.000 1.146 177 L HN 0.072 nan 8.230 nan 0.000 0.451 178 P HA 0.353 nan 4.420 nan 0.000 0.282 178 P C -2.698 174.585 177.300 -0.027 0.000 1.287 178 P CA -1.799 61.278 63.100 -0.039 0.000 0.792 178 P CB -0.430 31.248 31.700 -0.037 0.000 1.163 179 P HA 0.035 nan 4.420 nan 0.000 0.263 179 P C -0.124 177.177 177.300 0.002 0.000 1.175 179 P CA 0.572 63.672 63.100 -0.000 0.000 0.761 179 P CB 0.089 31.791 31.700 0.003 0.000 0.794 180 Q N 2.284 122.092 119.800 0.015 0.000 2.259 180 Q HA 0.285 4.625 4.340 -0.000 0.000 0.249 180 Q C 0.022 176.039 176.000 0.028 0.000 0.914 180 Q CA 0.002 55.819 55.803 0.025 0.000 0.904 180 Q CB 1.268 30.035 28.738 0.048 0.000 1.213 180 Q HN 0.474 nan 8.270 nan 0.000 0.428 181 E N 0.258 120.477 120.200 0.031 0.000 2.221 181 E HA 0.327 4.677 4.350 -0.000 0.000 0.268 181 E C -0.714 175.909 176.600 0.039 0.000 0.933 181 E CA -0.573 55.845 56.400 0.029 0.000 0.809 181 E CB 1.406 31.120 29.700 0.024 0.000 1.190 181 E HN 0.345 nan 8.360 nan 0.000 0.406 182 T N 1.420 115.990 114.554 0.027 0.000 2.928 182 T HA 0.152 4.502 4.350 -0.000 0.000 0.305 182 T C -0.224 174.499 174.700 0.038 0.000 1.035 182 T CA 0.436 62.549 62.100 0.023 0.000 1.145 182 T CB 0.328 69.198 68.868 0.003 0.000 0.963 182 T HN 0.288 nan 8.240 nan 0.000 0.545 183 S N 1.282 117.016 115.700 0.055 0.000 2.614 183 S HA 0.500 4.970 4.470 -0.000 0.000 0.259 183 S C 0.923 175.585 174.600 0.104 0.000 1.118 183 S CA -0.241 58.005 58.200 0.076 0.000 1.065 183 S CB 0.315 63.571 63.200 0.093 0.000 1.121 183 S HN 0.775 nan 8.310 nan 0.000 0.458 184 A N 4.551 127.419 122.820 0.079 0.000 1.908 184 A HA 0.144 4.464 4.320 -0.000 0.000 0.218 184 A C 2.328 179.997 177.584 0.142 0.000 1.181 184 A CA 2.108 54.207 52.037 0.102 0.000 0.627 184 A CB -1.224 17.813 19.000 0.062 0.000 0.818 184 A HN 1.420 nan 8.150 nan 0.000 0.445 185 A N -0.202 122.683 122.820 0.108 0.000 1.877 185 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 185 A C 2.536 180.200 177.584 0.132 0.000 1.186 185 A CA 2.226 54.324 52.037 0.102 0.000 0.620 185 A CB -1.096 17.950 19.000 0.078 0.000 0.822 185 A HN 1.104 nan 8.150 nan 0.000 0.443 186 A N -1.224 121.695 122.820 0.164 0.000 1.902 186 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 186 A C 2.077 179.778 177.584 0.195 0.000 1.181 186 A CA 1.672 53.850 52.037 0.235 0.000 0.623 186 A CB -0.749 18.396 19.000 0.241 0.000 0.818 186 A HN 0.691 nan 8.150 nan 0.000 0.443 187 F N 0.971 120.943 119.950 0.036 0.000 2.102 187 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 187 F C 2.535 178.279 175.800 -0.094 0.000 1.105 187 F CA 1.331 59.306 58.000 -0.041 0.000 1.239 187 F CB -0.459 38.521 39.000 -0.033 0.000 0.991 187 F HN 0.246 nan 8.300 nan 0.000 0.474 188 A N 0.372 123.198 122.820 0.009 0.000 1.908 188 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 188 A C 2.386 179.875 177.584 -0.159 0.000 1.181 188 A CA 1.872 53.859 52.037 -0.083 0.000 0.627 188 A CB -1.577 17.448 19.000 0.040 0.000 0.818 188 A HN 0.523 nan 8.150 nan 0.000 0.445 189 A N -0.582 122.190 122.820 -0.080 0.000 1.930 189 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 189 A C 2.389 179.778 177.584 -0.323 0.000 1.175 189 A CA 1.805 53.816 52.037 -0.043 0.000 0.627 189 A CB -1.295 17.819 19.000 0.189 0.000 0.815 189 A HN 0.699 nan 8.150 nan 0.000 0.443 190 G N -0.228 108.121 108.800 -0.753 0.000 2.421 190 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 190 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 190 G C 1.468 175.904 174.900 -0.774 0.000 1.171 190 G CA 1.154 45.434 45.100 -1.367 0.000 0.775 190 G HN 0.375 nan 8.290 nan 0.000 0.543 191 L N 0.245 121.054 121.223 -0.690 0.000 2.012 191 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 191 L C 3.015 179.687 176.870 -0.330 0.000 1.073 191 L CA 1.693 56.207 54.840 -0.542 0.000 0.748 191 L CB -0.474 41.233 42.059 -0.587 0.000 0.891 191 L HN 0.137 nan 8.230 nan 0.000 0.431 192 Q N -0.840 118.805 119.800 -0.258 0.000 2.096 192 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 192 Q C 2.474 178.397 176.000 -0.129 0.000 0.982 192 Q CA 1.622 57.336 55.803 -0.149 0.000 0.850 192 Q CB -0.453 28.230 28.738 -0.090 0.000 0.901 192 Q HN 0.331 nan 8.270 nan 0.000 0.422 193 R N 0.152 120.557 120.500 -0.158 0.000 2.092 193 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 193 R C 2.147 178.382 176.300 -0.108 0.000 1.119 193 R CA 1.752 57.797 56.100 -0.092 0.000 0.970 193 R CB -0.959 29.316 30.300 -0.042 0.000 0.864 193 R HN 0.322 nan 8.270 nan 0.000 0.440 194 G N 0.171 108.862 108.800 -0.182 0.000 2.394 194 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 194 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 194 G C 1.542 176.374 174.900 -0.114 0.000 1.165 194 G CA 0.719 45.729 45.100 -0.149 0.000 0.784 194 G HN 0.326 nan 8.290 nan 0.000 0.535 195 I N 1.242 121.735 120.570 -0.129 0.000 2.335 195 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 195 I C 1.918 178.000 176.117 -0.057 0.000 1.129 195 I CA 0.846 62.091 61.300 -0.092 0.000 1.402 195 I CB -0.077 37.867 38.000 -0.094 0.000 1.069 195 I HN 0.124 nan 8.210 nan 0.000 0.424 196 N N 0.756 119.425 118.700 -0.053 0.000 2.412 196 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 196 N C 0.070 175.566 175.510 -0.023 0.000 1.101 196 N CA 0.502 53.534 53.050 -0.030 0.000 0.881 196 N CB 0.090 38.564 38.487 -0.022 0.000 0.969 196 N HN 0.402 nan 8.380 nan 0.000 0.459 197 N N 1.076 119.757 118.700 -0.031 0.000 2.723 197 N HA 0.151 4.891 4.740 -0.000 0.000 0.290 197 N C -2.004 173.490 175.510 -0.027 0.000 1.882 197 N CA -0.949 52.089 53.050 -0.020 0.000 0.851 197 N CB 1.808 40.291 38.487 -0.007 0.000 1.234 197 N HN 0.062 nan 8.380 nan 0.000 0.491 198 P HA -0.129 nan 4.420 nan 0.000 0.217 198 P C 0.531 177.814 177.300 -0.028 0.000 1.148 198 P CA 0.965 64.043 63.100 -0.037 0.000 0.828 198 P CB 0.261 31.937 31.700 -0.039 0.000 0.783 199 A N 0.565 123.374 122.820 -0.018 0.000 2.981 199 A HA 0.186 4.506 4.320 -0.000 0.000 0.280 199 A C 1.227 178.810 177.584 -0.003 0.000 1.743 199 A CA -0.082 51.949 52.037 -0.011 0.000 1.430 199 A CB -1.019 17.977 19.000 -0.008 0.000 1.085 199 A HN 0.089 nan 8.150 nan 0.000 0.597 200 V N 3.329 123.242 119.914 -0.002 0.000 3.608 200 V HA -0.021 4.099 4.120 -0.000 0.000 0.269 200 V C 1.838 177.946 176.094 0.024 0.000 1.245 200 V CA 0.959 63.263 62.300 0.008 0.000 1.138 200 V CB -0.548 31.276 31.823 0.001 0.000 0.841 200 V HN 0.866 nan 8.190 nan 0.000 0.451 201 L N 0.900 122.135 121.223 0.020 0.000 2.013 201 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 201 L C 0.082 176.977 176.870 0.043 0.000 1.073 201 L CA 1.940 56.797 54.840 0.028 0.000 0.753 201 L CB -1.874 40.194 42.059 0.015 0.000 0.890 201 L HN 0.373 nan 8.230 nan 0.000 0.432 202 P HA -0.150 nan 4.420 nan 0.000 0.222 202 P C 1.395 178.747 177.300 0.087 0.000 1.147 202 P CA 0.924 64.057 63.100 0.055 0.000 0.790 202 P CB 0.003 31.726 31.700 0.038 0.000 0.780 203 Q N -0.892 118.955 119.800 0.078 0.000 2.297 203 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 203 Q C 2.113 178.181 176.000 0.114 0.000 0.962 203 Q CA 0.805 56.665 55.803 0.095 0.000 0.879 203 Q CB -0.568 28.221 28.738 0.085 0.000 0.947 203 Q HN 0.383 nan 8.270 nan 0.000 0.462 204 L N -0.756 120.534 121.223 0.112 0.000 1.994 204 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 204 L C 2.250 179.197 176.870 0.129 0.000 1.071 204 L CA 1.255 56.163 54.840 0.113 0.000 0.745 204 L CB -0.647 41.470 42.059 0.098 0.000 0.892 204 L HN 0.102 nan 8.230 nan 0.000 0.431 205 F N 1.194 121.146 119.950 0.005 0.000 2.216 205 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 205 F C 2.403 178.181 175.800 -0.036 0.000 1.085 205 F CA 1.386 59.376 58.000 -0.017 0.000 1.326 205 F CB -0.161 38.826 39.000 -0.022 0.000 1.027 205 F HN 0.092 nan 8.300 nan 0.000 0.497 206 E N -0.352 119.856 120.200 0.014 0.000 2.265 206 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 206 E C 2.328 178.801 176.600 -0.212 0.000 0.996 206 E CA 1.126 57.464 56.400 -0.104 0.000 0.832 206 E CB -0.263 29.441 29.700 0.008 0.000 0.756 206 E HN 0.331 nan 8.360 nan 0.000 0.491 207 V N 1.426 121.255 119.914 -0.142 0.000 2.343 207 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 207 V C 2.478 178.421 176.094 -0.252 0.000 1.051 207 V CA 2.048 64.256 62.300 -0.153 0.000 1.036 207 V CB -0.534 31.309 31.823 0.033 0.000 0.654 207 V HN 0.232 nan 8.190 nan 0.000 0.451 208 R N 0.249 120.508 120.500 -0.400 0.000 2.062 208 R HA -0.126 4.213 4.340 -0.000 0.000 0.231 208 R C 2.374 178.130 176.300 -0.908 0.000 1.136 208 R CA 1.607 57.294 56.100 -0.688 0.000 0.948 208 R CB -0.522 29.356 30.300 -0.703 0.000 0.845 208 R HN 0.450 nan 8.270 nan 0.000 0.430 209 A N 0.443 122.773 122.820 -0.816 0.000 1.917 209 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 209 A C 2.223 179.576 177.584 -0.385 0.000 1.182 209 A CA 2.113 53.821 52.037 -0.550 0.000 0.633 209 A CB -0.689 18.084 19.000 -0.379 0.000 0.819 209 A HN 0.471 nan 8.150 nan 0.000 0.448 210 S N -0.492 114.997 115.700 -0.351 0.000 2.370 210 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 210 S C 1.837 176.319 174.600 -0.197 0.000 1.033 210 S CA 1.826 59.870 58.200 -0.260 0.000 1.011 210 S CB -0.591 62.419 63.200 -0.317 0.000 0.852 210 S HN 1.033 nan 8.310 nan 0.000 0.457 211 H N 0.381 119.333 119.070 -0.196 0.000 2.428 211 H HA 0.176 4.732 4.556 -0.000 0.000 0.296 211 H C 1.738 176.998 175.328 -0.113 0.000 1.062 211 H CA 1.140 57.102 56.048 -0.143 0.000 1.350 211 H CB -0.757 28.929 29.762 -0.126 0.000 1.403 211 H HN 0.164 nan 8.280 nan 0.000 0.533 212 V N 0.990 120.699 119.914 -0.340 0.000 2.407 212 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 212 V C 2.208 178.246 176.094 -0.093 0.000 1.055 212 V CA 1.729 63.925 62.300 -0.173 0.000 1.049 212 V CB -0.453 31.224 31.823 -0.244 0.000 0.662 212 V HN 0.442 nan 8.190 nan 0.000 0.455 213 L N 0.032 121.186 121.223 -0.114 0.000 2.611 213 L HA 0.354 4.694 4.340 -0.000 0.000 0.229 213 L C 1.648 178.487 176.870 -0.051 0.000 1.137 213 L CA 0.748 55.544 54.840 -0.073 0.000 0.901 213 L CB -0.216 41.796 42.059 -0.079 0.000 1.098 213 L HN 0.512 nan 8.230 nan 0.000 0.456 214 G N -0.039 108.735 108.800 -0.042 0.000 2.143 214 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.249 214 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.249 214 G C 0.893 175.771 174.900 -0.037 0.000 0.981 214 G CA 0.414 45.498 45.100 -0.027 0.000 0.665 214 G HN 0.440 nan 8.290 nan 0.000 0.528 215 A N -1.231 121.552 122.820 -0.062 0.000 2.132 215 A HA 0.675 4.995 4.320 -0.000 0.000 0.213 215 A C 0.839 178.369 177.584 -0.090 0.000 1.154 215 A CA 1.531 53.525 52.037 -0.072 0.000 0.753 215 A CB 0.265 19.212 19.000 -0.088 0.000 0.826 215 A HN 1.398 nan 8.150 nan 0.000 0.469 216 L N 0.164 121.331 121.223 -0.093 0.000 2.406 216 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 216 L C -3.055 173.796 176.870 -0.032 0.000 0.980 216 L CA -2.254 52.526 54.840 -0.100 0.000 0.831 216 L CB 1.826 43.753 42.059 -0.220 0.000 1.253 216 L HN -0.184 nan 8.230 nan 0.000 0.406 217 P HA 0.194 nan 4.420 nan 0.000 0.265 217 P C 0.074 177.359 177.300 -0.025 0.000 1.193 217 P CA 0.089 63.183 63.100 -0.010 0.000 0.765 217 P CB 0.545 32.245 31.700 0.001 0.000 0.823 218 R N 2.663 123.135 120.500 -0.047 0.000 2.159 218 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 218 R C 1.843 178.075 176.300 -0.114 0.000 1.131 218 R CA 1.277 57.296 56.100 -0.135 0.000 0.982 218 R CB -0.239 29.975 30.300 -0.142 0.000 0.868 218 R HN 0.632 nan 8.270 nan 0.000 0.453 219 E N 0.755 120.925 120.200 -0.050 0.000 2.482 219 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 219 E C 0.762 177.368 176.600 0.010 0.000 1.047 219 E CA 0.905 57.292 56.400 -0.021 0.000 0.869 219 E CB 0.207 29.903 29.700 -0.007 0.000 0.836 219 E HN 0.453 nan 8.360 nan 0.000 0.520 220 Q N 0.481 120.293 119.800 0.020 0.000 2.194 220 Q HA 0.172 4.512 4.340 -0.000 0.000 0.214 220 Q C 1.754 177.820 176.000 0.110 0.000 0.838 220 Q CA -0.145 55.702 55.803 0.072 0.000 0.972 220 Q CB 1.074 29.859 28.738 0.079 0.000 1.131 220 Q HN 0.059 nan 8.270 nan 0.000 0.498 221 V N 0.321 120.271 119.914 0.061 0.000 2.343 221 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 221 V C 2.279 178.480 176.094 0.178 0.000 1.051 221 V CA 2.267 64.622 62.300 0.091 0.000 1.036 221 V CB -0.411 31.409 31.823 -0.005 0.000 0.654 221 V HN 0.402 nan 8.190 nan 0.000 0.451 222 S N -0.633 115.167 115.700 0.166 0.000 2.368 222 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 222 S C 2.004 176.825 174.600 0.368 0.000 1.030 222 S CA 1.535 59.905 58.200 0.284 0.000 0.999 222 S CB -0.248 63.104 63.200 0.253 0.000 0.844 222 S HN 0.639 nan 8.310 nan 0.000 0.459 223 E N 0.230 120.592 120.200 0.269 0.000 2.051 223 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 223 E C 1.772 178.565 176.600 0.322 0.000 0.991 223 E CA 1.047 57.623 56.400 0.294 0.000 0.799 223 E CB -0.567 29.277 29.700 0.240 0.000 0.748 223 E HN 0.705 nan 8.360 nan 0.000 0.449 224 F N 1.464 121.495 119.950 0.134 0.000 2.134 224 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 224 F C 2.267 178.099 175.800 0.053 0.000 1.097 224 F CA 0.904 58.940 58.000 0.060 0.000 1.264 224 F CB -0.168 38.854 39.000 0.037 0.000 1.001 224 F HN -0.004 nan 8.300 nan 0.000 0.479 225 L N -0.391 121.044 121.223 0.353 0.000 2.083 225 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 225 L C 2.599 179.598 176.870 0.215 0.000 1.083 225 L CA 2.107 57.106 54.840 0.264 0.000 0.752 225 L CB -1.163 41.024 42.059 0.214 0.000 0.899 225 L HN 0.281 nan 8.230 nan 0.000 0.433 226 S N -0.709 115.164 115.700 0.287 0.000 2.355 226 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 226 S C 2.101 176.693 174.600 -0.014 0.000 1.031 226 S CA 1.158 59.481 58.200 0.204 0.000 0.993 226 S CB -0.884 62.425 63.200 0.181 0.000 0.859 226 S HN 0.620 nan 8.310 nan 0.000 0.453 227 G N 1.812 110.423 108.800 -0.315 0.000 2.469 227 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 227 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 227 G C 1.410 175.963 174.900 -0.578 0.000 1.150 227 G CA 1.215 45.763 45.100 -0.920 0.000 0.763 227 G HN 0.512 nan 8.290 nan 0.000 0.561 228 L N 0.326 121.259 121.223 -0.484 0.000 2.012 228 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 228 L C 2.752 179.517 176.870 -0.175 0.000 1.073 228 L CA 1.526 56.165 54.840 -0.335 0.000 0.748 228 L CB -0.354 41.577 42.059 -0.213 0.000 0.891 228 L HN 0.241 nan 8.230 nan 0.000 0.431 229 L N -1.361 119.809 121.223 -0.089 0.000 2.072 229 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 229 L C 2.479 179.315 176.870 -0.057 0.000 1.079 229 L CA 1.183 56.011 54.840 -0.019 0.000 0.752 229 L CB -0.430 41.677 42.059 0.079 0.000 0.906 229 L HN 0.242 nan 8.230 nan 0.000 0.436 230 I N -0.029 120.464 120.570 -0.130 0.000 2.226 230 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 230 I C 2.614 178.573 176.117 -0.262 0.000 1.100 230 I CA 1.421 62.572 61.300 -0.248 0.000 1.374 230 I CB -0.780 36.952 38.000 -0.446 0.000 1.057 230 I HN 0.266 nan 8.210 nan 0.000 0.413 231 G N 0.460 109.092 108.800 -0.280 0.000 2.418 231 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 231 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 231 G C 1.859 176.664 174.900 -0.158 0.000 1.158 231 G CA 0.798 45.749 45.100 -0.247 0.000 0.771 231 G HN 0.483 nan 8.290 nan 0.000 0.545 232 A N 0.637 123.381 122.820 -0.127 0.000 1.930 232 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 232 A C 2.126 179.665 177.584 -0.076 0.000 1.175 232 A CA 1.977 53.964 52.037 -0.084 0.000 0.627 232 A CB -0.445 18.519 19.000 -0.060 0.000 0.815 232 A HN 0.506 nan 8.150 nan 0.000 0.443 233 E N 0.373 120.539 120.200 -0.057 0.000 2.023 233 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 233 E C 2.060 178.623 176.600 -0.061 0.000 1.003 233 E CA 2.507 58.887 56.400 -0.033 0.000 0.809 233 E CB -0.342 29.425 29.700 0.111 0.000 0.755 233 E HN 0.544 nan 8.360 nan 0.000 0.449 234 V N -0.702 119.217 119.914 0.008 0.000 2.407 234 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 234 V C 2.319 178.421 176.094 0.013 0.000 1.055 234 V CA 1.967 64.305 62.300 0.063 0.000 1.049 234 V CB -1.030 30.656 31.823 -0.229 0.000 0.662 234 V HN 0.370 nan 8.190 nan 0.000 0.455 235 A N 0.184 122.978 122.820 -0.043 0.000 2.014 235 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 235 A C 2.279 179.836 177.584 -0.046 0.000 1.163 235 A CA 1.993 54.015 52.037 -0.024 0.000 0.652 235 A CB -1.009 17.968 19.000 -0.038 0.000 0.808 235 A HN 0.573 nan 8.150 nan 0.000 0.449 236 T N -0.049 114.445 114.554 -0.101 0.000 2.812 236 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 236 T C 1.545 176.146 174.700 -0.164 0.000 1.042 236 T CA 1.294 63.319 62.100 -0.125 0.000 1.140 236 T CB -0.167 68.610 68.868 -0.151 0.000 0.870 236 T HN 0.354 nan 8.240 nan 0.000 0.445 237 L N 0.255 121.285 121.223 -0.322 0.000 2.638 237 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 237 L C 2.548 179.378 176.870 -0.067 0.000 1.099 237 L CA 0.073 54.653 54.840 -0.433 0.000 0.883 237 L CB -0.139 41.094 42.059 -1.375 0.000 1.136 237 L HN 0.218 nan 8.230 nan 0.000 0.492 238 S N 0.443 116.201 115.700 0.095 0.000 2.368 238 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 238 S C 1.500 176.268 174.600 0.279 0.000 1.030 238 S CA 1.828 60.244 58.200 0.360 0.000 0.999 238 S CB -0.031 63.382 63.200 0.354 0.000 0.844 238 S HN 0.399 nan 8.310 nan 0.000 0.459 239 D N 0.677 121.179 120.400 0.169 0.000 2.117 239 D HA -0.024 4.616 4.640 -0.000 0.000 0.198 239 D C 2.030 178.405 176.300 0.124 0.000 0.982 239 D CA 1.504 55.579 54.000 0.125 0.000 0.828 239 D CB -1.014 39.830 40.800 0.073 0.000 0.967 239 D HN 0.415 nan 8.370 nan 0.000 0.464 240 T N -0.110 114.533 114.554 0.149 0.000 2.929 240 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 240 T C 0.615 175.383 174.700 0.113 0.000 1.085 240 T CA 0.618 62.795 62.100 0.128 0.000 1.125 240 T CB -0.135 68.852 68.868 0.199 0.000 0.874 240 T HN 0.048 nan 8.240 nan 0.000 0.494 241 F N 1.457 121.494 119.950 0.145 0.000 2.798 241 F HA 0.619 5.146 4.527 -0.000 0.000 0.333 241 F C 0.746 176.649 175.800 0.172 0.000 1.324 241 F CA -1.671 56.461 58.000 0.220 0.000 1.183 241 F CB -0.365 38.909 39.000 0.458 0.000 1.132 241 F HN 0.022 nan 8.300 nan 0.000 0.521 242 A N 0.278 123.204 122.820 0.177 0.000 2.346 242 A HA 0.785 5.105 4.320 -0.000 0.000 0.252 242 A C 0.586 178.202 177.584 0.053 0.000 1.089 242 A CA 0.359 52.461 52.037 0.107 0.000 0.797 242 A CB 0.173 19.211 19.000 0.064 0.000 1.047 242 A HN 0.627 nan 8.150 nan 0.000 0.494 243 G N -1.097 107.721 108.800 0.029 0.000 2.633 243 G HA2 0.396 4.356 3.960 -0.000 0.000 0.299 243 G HA3 0.396 4.356 3.960 -0.000 0.000 0.299 243 G C -0.026 174.867 174.900 -0.011 0.000 1.501 243 G CA 0.238 45.337 45.100 -0.002 0.000 0.887 243 G HN 0.815 nan 8.290 nan 0.000 0.561 244 Q N 0.238 120.028 119.800 -0.018 0.000 2.079 244 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 244 Q C 0.887 176.866 176.000 -0.035 0.000 0.974 244 Q CA 1.036 56.827 55.803 -0.021 0.000 0.840 244 Q CB -0.017 28.710 28.738 -0.018 0.000 0.898 244 Q HN 0.695 nan 8.270 nan 0.000 0.430 245 Q N 0.647 120.419 119.800 -0.048 0.000 2.352 245 Q HA 0.338 4.678 4.340 -0.000 0.000 0.260 245 Q C -0.592 175.352 176.000 -0.093 0.000 0.976 245 Q CA -0.241 55.520 55.803 -0.070 0.000 0.881 245 Q CB 1.022 29.709 28.738 -0.085 0.000 1.235 245 Q HN 0.353 nan 8.270 nan 0.000 0.419 246 A N 3.118 125.877 122.820 -0.101 0.000 2.531 246 A HA 0.090 4.410 4.320 -0.000 0.000 0.236 246 A C 0.015 177.486 177.584 -0.188 0.000 1.062 246 A CA -0.228 51.732 52.037 -0.129 0.000 0.760 246 A CB -0.004 18.931 19.000 -0.107 0.000 0.995 246 A HN 0.736 nan 8.150 nan 0.000 0.501 247 I N 1.818 122.240 120.570 -0.247 0.000 2.618 247 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 247 I C 0.598 176.545 176.117 -0.283 0.000 1.146 247 I CA 0.415 61.525 61.300 -0.317 0.000 1.425 247 I CB 0.844 38.548 38.000 -0.494 0.000 1.383 247 I HN 0.538 nan 8.210 nan 0.000 0.562 248 S N 7.296 122.822 115.700 -0.291 0.000 2.422 248 S HA 0.264 4.734 4.470 -0.000 0.000 0.283 248 S C -0.321 174.213 174.600 -0.109 0.000 1.163 248 S CA -0.505 57.599 58.200 -0.160 0.000 1.054 248 S CB 0.437 63.588 63.200 -0.082 0.000 0.967 248 S HN 0.311 nan 8.310 nan 0.000 0.499 249 L N 6.417 127.576 121.223 -0.107 0.000 2.264 249 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 249 L C -0.913 175.928 176.870 -0.048 0.000 1.044 249 L CA -0.093 54.688 54.840 -0.099 0.000 0.807 249 L CB 0.896 42.914 42.059 -0.068 0.000 1.192 249 L HN 0.379 nan 8.230 nan 0.000 0.425 250 V N 5.892 125.774 119.914 -0.053 0.000 2.304 250 V HA 0.934 5.054 4.120 -0.000 0.000 0.278 250 V C 0.106 176.169 176.094 -0.052 0.000 1.018 250 V CA 0.209 62.493 62.300 -0.026 0.000 0.814 250 V CB 0.271 32.097 31.823 0.005 0.000 1.021 250 V HN 1.043 nan 8.190 nan 0.000 0.440 251 A N 3.570 126.368 122.820 -0.037 0.000 2.540 251 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 251 A C 0.046 177.623 177.584 -0.012 0.000 1.083 251 A CA -0.102 51.912 52.037 -0.038 0.000 0.650 251 A CB 0.748 19.703 19.000 -0.075 0.000 1.292 251 A HN 1.077 nan 8.150 nan 0.000 0.435 252 G N -0.262 108.535 108.800 -0.006 0.000 2.667 252 G HA2 0.439 4.399 3.960 -0.000 0.000 0.250 252 G HA3 0.439 4.399 3.960 -0.000 0.000 0.250 252 G C 1.170 176.075 174.900 0.008 0.000 1.212 252 G CA 0.610 45.712 45.100 0.004 0.000 0.874 252 G HN 1.778 nan 8.290 nan 0.000 0.561 253 S N -0.475 115.230 115.700 0.009 0.000 2.383 253 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 253 S C 2.413 177.018 174.600 0.007 0.000 1.026 253 S CA 1.460 59.665 58.200 0.009 0.000 0.981 253 S CB -0.447 62.757 63.200 0.007 0.000 0.818 253 S HN 0.575 nan 8.310 nan 0.000 0.472 254 S N 1.270 116.970 115.700 -0.001 0.000 2.356 254 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 254 S C 1.777 176.375 174.600 -0.003 0.000 1.032 254 S CA 1.216 59.407 58.200 -0.016 0.000 1.005 254 S CB -0.586 62.599 63.200 -0.025 0.000 0.867 254 S HN 0.412 nan 8.310 nan 0.000 0.449 255 L N 1.405 122.646 121.223 0.029 0.000 2.156 255 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 255 L C 2.467 179.433 176.870 0.160 0.000 1.095 255 L CA 1.876 56.776 54.840 0.100 0.000 0.770 255 L CB -1.298 40.808 42.059 0.078 0.000 0.914 255 L HN 0.298 nan 8.230 nan 0.000 0.439 256 T N -0.779 113.825 114.554 0.083 0.000 2.684 256 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 256 T C 1.958 176.733 174.700 0.125 0.000 1.036 256 T CA 1.818 63.974 62.100 0.093 0.000 1.148 256 T CB -0.383 68.511 68.868 0.043 0.000 0.863 256 T HN 0.579 nan 8.240 nan 0.000 0.436 257 S N 1.622 117.365 115.700 0.072 0.000 2.382 257 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 257 S C 2.031 176.668 174.600 0.061 0.000 1.027 257 S CA 0.710 58.942 58.200 0.053 0.000 0.991 257 S CB -0.311 62.892 63.200 0.006 0.000 0.823 257 S HN 0.411 nan 8.310 nan 0.000 0.469 258 R N 0.015 120.539 120.500 0.040 0.000 2.081 258 R HA 0.013 4.353 4.340 -0.000 0.000 0.235 258 R C 2.080 178.459 176.300 0.131 0.000 1.131 258 R CA 1.635 57.748 56.100 0.022 0.000 0.960 258 R CB -0.450 29.792 30.300 -0.098 0.000 0.856 258 R HN 0.437 nan 8.270 nan 0.000 0.436 259 Y N 0.828 121.185 120.300 0.095 0.000 2.263 259 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 259 Y C 2.396 178.397 175.900 0.169 0.000 1.130 259 Y CA 1.201 59.352 58.100 0.083 0.000 1.179 259 Y CB -0.095 38.430 38.460 0.108 0.000 0.998 259 Y HN 0.103 nan 8.280 nan 0.000 0.532 260 Q N -0.168 119.822 119.800 0.318 0.000 2.096 260 Q HA -0.312 4.028 4.340 -0.000 0.000 0.204 260 Q C 2.272 178.391 176.000 0.199 0.000 0.982 260 Q CA 1.899 57.862 55.803 0.266 0.000 0.850 260 Q CB -0.238 28.599 28.738 0.164 0.000 0.901 260 Q HN 0.567 nan 8.270 nan 0.000 0.422 261 Q N -0.082 119.807 119.800 0.148 0.000 2.084 261 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 261 Q C 2.024 178.063 176.000 0.064 0.000 0.978 261 Q CA 1.291 57.167 55.803 0.121 0.000 0.844 261 Q CB -0.112 28.730 28.738 0.174 0.000 0.898 261 Q HN 0.392 nan 8.270 nan 0.000 0.426 262 A N 0.092 122.904 122.820 -0.013 0.000 1.877 262 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 262 A C 1.724 179.228 177.584 -0.133 0.000 1.186 262 A CA 1.317 53.251 52.037 -0.172 0.000 0.620 262 A CB -0.901 17.865 19.000 -0.389 0.000 0.822 262 A HN 0.458 nan 8.150 nan 0.000 0.443 263 F N 0.182 120.173 119.950 0.068 0.000 2.171 263 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 263 F C 2.785 178.617 175.800 0.054 0.000 1.090 263 F CA 0.789 58.835 58.000 0.077 0.000 1.293 263 F CB -0.686 38.362 39.000 0.081 0.000 1.013 263 F HN 0.257 nan 8.300 nan 0.000 0.486 264 A N -0.123 122.822 122.820 0.208 0.000 1.933 264 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 264 A C 2.371 180.006 177.584 0.085 0.000 1.175 264 A CA 1.544 53.658 52.037 0.128 0.000 0.628 264 A CB -1.222 17.837 19.000 0.099 0.000 0.814 264 A HN 0.280 nan 8.150 nan 0.000 0.444 265 A N 0.114 122.968 122.820 0.056 0.000 2.121 265 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 265 A C 1.653 179.253 177.584 0.028 0.000 1.154 265 A CA 1.253 53.302 52.037 0.020 0.000 0.679 265 A CB -0.703 18.280 19.000 -0.028 0.000 0.795 265 A HN 1.041 nan 8.150 nan 0.000 0.458 266 I N -5.210 115.397 120.570 0.062 0.000 3.877 266 I HA 0.556 4.726 4.170 -0.000 0.000 0.332 266 I C 0.913 177.092 176.117 0.104 0.000 1.525 266 I CA 0.184 61.531 61.300 0.078 0.000 1.146 266 I CB -0.159 37.895 38.000 0.090 0.000 1.137 266 I HN 0.169 nan 8.210 nan 0.000 0.424 267 G N 1.923 110.779 108.800 0.093 0.000 2.305 267 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.287 267 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.287 267 G C 0.156 175.115 174.900 0.099 0.000 1.036 267 G CA 0.090 45.241 45.100 0.084 0.000 0.887 267 G HN 0.608 nan 8.290 nan 0.000 0.505 268 R N -0.290 120.298 120.500 0.147 0.000 2.732 268 R HA 0.487 4.827 4.340 -0.000 0.000 0.278 268 R C -0.349 175.988 176.300 0.062 0.000 0.976 268 R CA -0.846 55.324 56.100 0.116 0.000 0.963 268 R CB 1.324 31.729 30.300 0.176 0.000 1.150 268 R HN 0.298 nan 8.270 nan 0.000 0.478 269 E N 2.109 122.295 120.200 -0.023 0.000 2.191 269 E HA 0.355 4.704 4.350 -0.000 0.000 0.278 269 E C -0.422 176.097 176.600 -0.135 0.000 0.972 269 E CA -0.692 55.680 56.400 -0.047 0.000 0.804 269 E CB 2.178 31.856 29.700 -0.038 0.000 1.110 269 E HN 0.355 nan 8.360 nan 0.000 0.394 270 V N -1.199 118.648 119.914 -0.113 0.000 2.962 270 V HA 0.656 4.776 4.120 -0.000 0.000 0.313 270 V C -0.400 175.639 176.094 -0.092 0.000 1.099 270 V CA -0.901 61.302 62.300 -0.161 0.000 0.971 270 V CB 2.099 33.825 31.823 -0.161 0.000 1.028 270 V HN 0.517 nan 8.190 nan 0.000 0.430 271 S N 2.544 118.183 115.700 -0.101 0.000 2.438 271 S HA 0.791 5.261 4.470 -0.000 0.000 0.316 271 S C 0.265 174.836 174.600 -0.050 0.000 1.084 271 S CA -0.053 58.109 58.200 -0.063 0.000 1.107 271 S CB 1.214 64.374 63.200 -0.066 0.000 0.981 271 S HN 1.569 nan 8.310 nan 0.000 0.466 272 A N 3.328 126.133 122.820 -0.025 0.000 2.450 272 A HA 0.539 4.859 4.320 -0.000 0.000 0.255 272 A C -0.188 177.389 177.584 -0.012 0.000 1.096 272 A CA -0.328 51.702 52.037 -0.012 0.000 0.778 272 A CB 0.058 19.059 19.000 0.003 0.000 1.031 272 A HN 0.673 nan 8.150 nan 0.000 0.494 273 V N 2.593 122.502 119.914 -0.008 0.000 2.444 273 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 273 V C 0.667 176.760 176.094 -0.002 0.000 1.022 273 V CA -0.428 61.870 62.300 -0.003 0.000 0.850 273 V CB 1.343 33.171 31.823 0.009 0.000 0.992 273 V HN 1.200 nan 8.190 nan 0.000 0.426 274 A N 3.608 126.427 122.820 -0.001 0.000 2.520 274 A HA 0.493 4.813 4.320 -0.000 0.000 0.245 274 A C 1.583 179.172 177.584 0.008 0.000 1.072 274 A CA 0.540 52.580 52.037 0.004 0.000 0.761 274 A CB 0.379 19.383 19.000 0.006 0.000 1.004 274 A HN 1.201 nan 8.150 nan 0.000 0.499 275 G N 1.389 110.195 108.800 0.010 0.000 2.440 275 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 275 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 275 G C 0.867 175.794 174.900 0.047 0.000 1.154 275 G CA 1.323 46.435 45.100 0.021 0.000 0.767 275 G HN 0.731 nan 8.290 nan 0.000 0.552 276 D N 0.207 120.628 120.400 0.035 0.000 2.117 276 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 276 D C 2.799 179.121 176.300 0.037 0.000 0.982 276 D CA 1.494 55.518 54.000 0.039 0.000 0.828 276 D CB -0.580 40.241 40.800 0.035 0.000 0.967 276 D HN 0.257 nan 8.370 nan 0.000 0.464 277 T N 0.676 115.238 114.554 0.013 0.000 2.777 277 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 277 T C 2.058 176.736 174.700 -0.036 0.000 1.040 277 T CA 1.438 63.528 62.100 -0.016 0.000 1.141 277 T CB -0.287 68.572 68.868 -0.016 0.000 0.868 277 T HN 0.179 nan 8.240 nan 0.000 0.444 278 A N 1.091 123.904 122.820 -0.013 0.000 1.933 278 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 278 A C 2.005 179.560 177.584 -0.049 0.000 1.175 278 A CA 1.238 53.252 52.037 -0.037 0.000 0.628 278 A CB -0.978 18.012 19.000 -0.016 0.000 0.814 278 A HN 0.459 nan 8.150 nan 0.000 0.444 279 F N 0.694 120.572 119.950 -0.119 0.000 2.046 279 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 279 F C 2.543 178.229 175.800 -0.190 0.000 1.123 279 F CA 2.355 60.273 58.000 -0.136 0.000 1.199 279 F CB -0.194 38.726 39.000 -0.134 0.000 0.972 279 F HN 0.204 nan 8.300 nan 0.000 0.474 280 Q N -0.235 119.438 119.800 -0.212 0.000 2.119 280 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 280 Q C 2.235 178.009 176.000 -0.377 0.000 0.972 280 Q CA 1.997 57.581 55.803 -0.365 0.000 0.847 280 Q CB -1.114 27.450 28.738 -0.291 0.000 0.903 280 Q HN 0.426 nan 8.270 nan 0.000 0.433 281 T N 0.462 114.852 114.554 -0.274 0.000 2.746 281 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 281 T C 1.814 176.341 174.700 -0.290 0.000 1.039 281 T CA 1.415 63.365 62.100 -0.251 0.000 1.142 281 T CB -0.471 68.288 68.868 -0.182 0.000 0.866 281 T HN 0.536 nan 8.240 nan 0.000 0.444 282 G N 1.642 110.255 108.800 -0.310 0.000 2.404 282 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 282 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 282 G C 1.499 176.177 174.900 -0.369 0.000 1.174 282 G CA 0.255 45.169 45.100 -0.311 0.000 0.780 282 G HN 0.373 nan 8.290 nan 0.000 0.537 283 I N 0.837 121.098 120.570 -0.516 0.000 2.208 283 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 283 I C 2.708 178.565 176.117 -0.434 0.000 1.097 283 I CA 1.282 62.309 61.300 -0.454 0.000 1.363 283 I CB -0.716 36.988 38.000 -0.493 0.000 1.051 283 I HN 0.227 nan 8.210 nan 0.000 0.413 284 R N 1.218 121.426 120.500 -0.487 0.000 2.081 284 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 284 R C 2.601 178.646 176.300 -0.425 0.000 1.131 284 R CA 2.146 57.881 56.100 -0.609 0.000 0.960 284 R CB -0.087 29.951 30.300 -0.437 0.000 0.856 284 R HN 0.473 nan 8.270 nan 0.000 0.436 285 S N 0.246 115.756 115.700 -0.318 0.000 2.399 285 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 285 S C 2.014 176.506 174.600 -0.180 0.000 1.022 285 S CA 0.976 59.032 58.200 -0.239 0.000 0.983 285 S CB -0.273 62.792 63.200 -0.225 0.000 0.803 285 S HN 0.265 nan 8.310 nan 0.000 0.480 286 I N 2.610 123.047 120.570 -0.222 0.000 2.233 286 I HA -0.022 4.148 4.170 -0.000 0.000 0.243 286 I C 3.122 179.103 176.117 -0.227 0.000 1.093 286 I CA 1.202 62.384 61.300 -0.196 0.000 1.380 286 I CB -1.858 36.034 38.000 -0.179 0.000 1.067 286 I HN 0.421 nan 8.210 nan 0.000 0.413 287 A N 0.375 123.015 122.820 -0.301 0.000 1.940 287 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 287 A C 2.353 179.791 177.584 -0.242 0.000 1.176 287 A CA 1.630 53.469 52.037 -0.330 0.000 0.631 287 A CB -1.185 17.416 19.000 -0.665 0.000 0.814 287 A HN 0.477 nan 8.150 nan 0.000 0.446 288 Y N 0.467 120.572 120.300 -0.326 0.000 2.070 288 Y HA -0.189 4.361 4.550 -0.000 0.000 0.280 288 Y C 2.753 178.530 175.900 -0.204 0.000 1.148 288 Y CA 1.842 59.804 58.100 -0.231 0.000 1.125 288 Y CB -0.573 37.761 38.460 -0.210 0.000 0.975 288 Y HN 0.322 nan 8.280 nan 0.000 0.492 289 A N -0.781 122.014 122.820 -0.042 0.000 1.948 289 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 289 A C 2.313 179.740 177.584 -0.262 0.000 1.177 289 A CA 2.150 54.111 52.037 -0.127 0.000 0.636 289 A CB -1.366 17.564 19.000 -0.116 0.000 0.815 289 A HN 0.377 nan 8.150 nan 0.000 0.449 290 V N -0.408 119.301 119.914 -0.342 0.000 2.270 290 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 290 V C 3.055 178.968 176.094 -0.302 0.000 1.043 290 V CA 2.001 64.023 62.300 -0.463 0.000 1.014 290 V CB -1.253 30.225 31.823 -0.574 0.000 0.645 290 V HN 0.617 nan 8.190 nan 0.000 0.447 291 A N -0.302 122.368 122.820 -0.250 0.000 1.898 291 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 291 A C 1.447 178.891 177.584 -0.233 0.000 1.181 291 A CA 1.213 53.133 52.037 -0.196 0.000 0.620 291 A CB -0.383 18.510 19.000 -0.179 0.000 0.819 291 A HN 0.604 nan 8.150 nan 0.000 0.442 292 N N 0.000 118.495 118.700 -0.342 0.000 1.763 292 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 292 N CA 0.000 52.853 53.050 -0.329 0.000 0.885 292 N CB 0.000 38.151 38.487 -0.561 0.000 1.341 292 N HN 0.000 nan 8.380 nan 0.000 0.667