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 1wsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCAELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 L N -0.080 121.171 121.223 0.047 0.000 2.718 2 L HA 0.485 4.833 4.340 0.013 0.000 0.152 2 L C 0.240 177.135 176.870 0.042 0.000 1.375 2 L CA -0.686 54.177 54.840 0.038 0.000 2.008 2 L CB -0.329 41.749 42.059 0.032 0.000 2.549 2 L HN 0.670 nan 8.230 nan 0.000 0.557 3 K N 1.421 121.852 120.400 0.051 0.000 6.236 3 K HA -0.141 4.186 4.320 0.013 0.000 0.607 3 K C -0.981 175.659 176.600 0.067 0.000 1.570 3 K CA 0.754 57.078 56.287 0.061 0.000 1.551 3 K CB -0.540 31.954 32.500 -0.010 0.000 1.812 3 K HN 0.867 nan 8.250 nan 0.000 0.338 4 Q N 1.764 121.637 119.800 0.122 0.000 2.259 4 Q HA 0.563 4.910 4.340 0.013 0.000 0.249 4 Q C 0.051 176.127 176.000 0.126 0.000 0.914 4 Q CA -0.766 55.084 55.803 0.079 0.000 0.904 4 Q CB 1.754 30.523 28.738 0.052 0.000 1.213 4 Q HN 0.296 nan 8.270 nan 0.000 0.428 5 V N 1.848 121.772 119.914 0.016 0.000 2.971 5 V HA 0.292 4.420 4.120 0.013 0.000 0.309 5 V C -1.061 174.967 176.094 -0.111 0.000 1.130 5 V CA -0.816 61.483 62.300 -0.002 0.000 0.964 5 V CB 2.511 34.295 31.823 -0.066 0.000 1.029 5 V HN 0.767 nan 8.190 nan 0.000 0.427 6 E N 4.007 124.138 120.200 -0.115 0.000 2.199 6 E HA 0.640 4.997 4.350 0.013 0.000 0.265 6 E C -1.338 175.034 176.600 -0.380 0.000 0.882 6 E CA -0.426 55.804 56.400 -0.283 0.000 0.759 6 E CB 2.612 32.197 29.700 -0.191 0.000 1.148 6 E HN 0.477 nan 8.360 nan 0.000 0.412 7 I N 3.475 123.694 120.570 -0.584 0.000 2.436 7 I HA 0.391 4.568 4.170 0.013 0.000 0.289 7 I C -1.013 174.689 176.117 -0.692 0.000 1.010 7 I CA -0.788 60.232 61.300 -0.466 0.000 1.098 7 I CB 0.950 38.766 38.000 -0.306 0.000 1.266 7 I HN 0.397 nan 8.210 nan 0.000 0.434 8 F N 3.341 123.273 119.950 -0.031 0.000 2.495 8 F HA 0.623 5.157 4.527 0.011 0.000 0.327 8 F C 0.389 176.216 175.800 0.045 0.000 1.103 8 F CA -0.608 57.386 58.000 -0.011 0.000 0.949 8 F CB 2.268 41.260 39.000 -0.013 0.000 1.142 8 F HN 0.341 nan 8.300 nan 0.000 0.457 9 T N -0.436 114.247 114.554 0.214 0.000 2.956 9 T HA 0.564 4.921 4.350 0.013 0.000 0.312 9 T C -1.723 173.094 174.700 0.195 0.000 1.151 9 T CA -0.739 61.473 62.100 0.186 0.000 1.024 9 T CB 2.472 71.412 68.868 0.119 0.000 1.140 9 T HN 0.624 nan 8.240 nan 0.000 0.473 10 D N 0.178 120.695 120.400 0.195 0.000 2.602 10 D HA 0.598 5.246 4.640 0.013 0.000 0.236 10 D C -0.804 175.607 176.300 0.186 0.000 1.209 10 D CA -0.335 53.772 54.000 0.179 0.000 0.831 10 D CB 2.399 43.295 40.800 0.160 0.000 1.478 10 D HN 1.027 nan 8.370 nan 0.000 0.438 11 G N -0.003 108.890 108.800 0.155 0.000 2.571 11 G HA2 0.536 4.504 3.960 0.013 0.000 0.304 11 G HA3 0.536 4.504 3.960 0.013 0.000 0.304 11 G C -1.471 173.491 174.900 0.105 0.000 1.314 11 G CA -0.402 44.788 45.100 0.149 0.000 0.975 11 G HN 0.275 nan 8.290 nan 0.000 0.485 12 S N -1.045 114.709 115.700 0.091 0.000 2.546 12 S HA 0.706 5.184 4.470 0.013 0.000 0.274 12 S C -1.316 173.306 174.600 0.037 0.000 1.121 12 S CA -0.568 57.666 58.200 0.057 0.000 0.887 12 S CB 1.564 64.796 63.200 0.052 0.000 1.094 12 S HN 1.282 nan 8.310 nan 0.000 0.474 13 C N 4.603 123.913 119.300 0.016 0.000 2.985 13 C HA 0.548 5.016 4.460 0.013 0.000 0.314 13 C C 0.722 175.710 174.990 -0.004 0.000 1.215 13 C CA -0.609 58.407 59.018 -0.003 0.000 1.414 13 C CB 0.501 28.220 27.740 -0.035 0.000 1.842 13 C HN 1.011 nan 8.230 nan 0.000 0.477 14 L N 3.311 124.531 121.223 -0.006 0.000 2.509 14 L HA 0.370 4.718 4.340 0.013 0.000 0.222 14 L C 1.333 178.198 176.870 -0.008 0.000 1.123 14 L CA 1.116 55.954 54.840 -0.003 0.000 0.856 14 L CB -0.328 41.731 42.059 -0.000 0.000 0.985 14 L HN 0.921 nan 8.230 nan 0.000 0.456 15 G N -0.899 107.890 108.800 -0.019 0.000 2.772 15 G HA2 0.234 4.201 3.960 0.013 0.000 0.284 15 G HA3 0.234 4.201 3.960 0.013 0.000 0.284 15 G C -1.441 173.438 174.900 -0.035 0.000 1.217 15 G CA -0.468 44.621 45.100 -0.018 0.000 0.831 15 G HN 0.017 nan 8.290 nan 0.000 0.523 16 N N 0.940 119.622 118.700 -0.030 0.000 2.839 16 N HA 0.333 5.080 4.740 0.013 0.000 0.230 16 N C -2.841 172.664 175.510 -0.009 0.000 1.388 16 N CA -0.775 52.252 53.050 -0.039 0.000 0.747 16 N CB 1.751 40.225 38.487 -0.021 0.000 1.411 16 N HN 0.433 nan 8.380 nan 0.000 0.556 17 P HA 0.653 nan 4.420 nan 0.000 0.282 17 P C -0.262 177.001 177.300 -0.062 0.000 1.259 17 P CA -0.152 62.882 63.100 -0.112 0.000 0.826 17 P CB 2.184 33.771 31.700 -0.189 0.000 1.064 18 G N 0.117 108.867 108.800 -0.083 0.000 2.606 18 G HA2 0.511 4.478 3.960 0.013 0.000 0.300 18 G HA3 0.511 4.478 3.960 0.013 0.000 0.300 18 G C -3.369 171.514 174.900 -0.029 0.000 1.360 18 G CA -1.135 43.944 45.100 -0.034 0.000 0.783 18 G HN 0.233 nan 8.290 nan 0.000 0.484 19 P HA 0.444 nan 4.420 nan 0.000 0.268 19 P C 0.264 177.575 177.300 0.018 0.000 1.205 19 P CA 0.465 63.575 63.100 0.016 0.000 0.771 19 P CB 1.446 33.154 31.700 0.014 0.000 0.858 20 G N 0.499 109.331 108.800 0.053 0.000 2.727 20 G HA2 0.754 4.722 3.960 0.013 0.000 0.289 20 G HA3 0.754 4.722 3.960 0.013 0.000 0.289 20 G C -1.226 173.741 174.900 0.112 0.000 1.418 20 G CA -0.688 44.448 45.100 0.059 0.000 0.818 20 G HN 0.675 nan 8.290 nan 0.000 0.486 21 G N -1.833 107.031 108.800 0.108 0.000 2.608 21 G HA2 0.745 4.713 3.960 0.013 0.000 0.291 21 G HA3 0.745 4.713 3.960 0.013 0.000 0.291 21 G C -1.706 173.286 174.900 0.153 0.000 1.425 21 G CA -0.252 44.904 45.100 0.093 0.000 0.787 21 G HN 1.548 nan 8.290 nan 0.000 0.484 22 Y N -1.778 118.602 120.300 0.132 0.000 2.609 22 Y HA 0.877 5.434 4.550 0.013 0.000 0.342 22 Y C -0.055 175.916 175.900 0.118 0.000 1.058 22 Y CA -1.677 56.491 58.100 0.113 0.000 1.055 22 Y CB 1.717 40.244 38.460 0.111 0.000 1.292 22 Y HN 1.084 nan 8.280 nan 0.000 0.476 23 G N 0.277 109.317 108.800 0.401 0.000 2.731 23 G HA2 0.781 4.749 3.960 0.013 0.000 0.298 23 G HA3 0.781 4.749 3.960 0.013 0.000 0.298 23 G C -2.055 173.051 174.900 0.343 0.000 1.424 23 G CA -0.512 44.772 45.100 0.306 0.000 1.029 23 G HN 1.266 nan 8.290 nan 0.000 0.518 24 A N 1.612 124.656 122.820 0.373 0.000 2.549 24 A HA 0.842 5.169 4.320 0.013 0.000 0.297 24 A C -1.225 176.577 177.584 0.364 0.000 1.061 24 A CA -0.563 51.676 52.037 0.337 0.000 0.690 24 A CB 1.332 20.504 19.000 0.287 0.000 1.287 24 A HN 0.737 nan 8.150 nan 0.000 0.402 25 I N 1.901 122.664 120.570 0.321 0.000 2.466 25 I HA 0.351 4.528 4.170 0.013 0.000 0.289 25 I C -1.154 175.132 176.117 0.282 0.000 1.026 25 I CA -0.717 60.756 61.300 0.288 0.000 1.078 25 I CB 1.915 40.073 38.000 0.263 0.000 1.249 25 I HN 0.545 nan 8.210 nan 0.000 0.429 26 L N 7.568 128.941 121.223 0.250 0.000 2.276 26 L HA 0.497 4.844 4.340 0.013 0.000 0.286 26 L C -0.456 176.507 176.870 0.154 0.000 1.024 26 L CA -0.014 54.942 54.840 0.194 0.000 0.826 26 L CB 0.600 42.830 42.059 0.286 0.000 1.211 26 L HN 0.517 nan 8.230 nan 0.000 0.422 27 R N 4.577 125.160 120.500 0.138 0.000 2.494 27 R HA 0.358 4.705 4.340 0.013 0.000 0.305 27 R C -2.015 174.380 176.300 0.159 0.000 0.959 27 R CA -0.680 55.507 56.100 0.144 0.000 0.864 27 R CB 1.657 32.065 30.300 0.181 0.000 1.159 27 R HN 0.737 nan 8.270 nan 0.000 0.446 28 Y N 2.969 123.281 120.300 0.021 0.000 2.386 28 Y HA 0.246 4.803 4.550 0.012 0.000 0.334 28 Y C 0.036 175.943 175.900 0.011 0.000 1.002 28 Y CA -0.668 57.436 58.100 0.006 0.000 1.068 28 Y CB 1.264 39.725 38.460 0.002 0.000 1.203 28 Y HN 0.752 nan 8.280 nan 0.000 0.443 29 R N 4.613 124.680 120.500 -0.723 0.000 3.211 29 R HA -0.285 4.062 4.340 0.013 0.000 0.240 29 R C 1.038 177.165 176.300 -0.288 0.000 0.915 29 R CA 1.445 57.194 56.100 -0.584 0.000 0.621 29 R CB -1.581 28.179 30.300 -0.900 0.000 1.008 29 R HN 1.340 nan 8.270 nan 0.000 0.471 30 G N -0.919 107.790 108.800 -0.151 0.000 2.258 30 G HA2 -0.337 3.630 3.960 0.013 0.000 0.233 30 G HA3 -0.337 3.630 3.960 0.013 0.000 0.233 30 G C 0.166 175.045 174.900 -0.036 0.000 1.006 30 G CA 0.223 45.279 45.100 -0.074 0.000 0.620 30 G HN 0.341 nan 8.290 nan 0.000 0.511 31 R N 1.760 122.242 120.500 -0.030 0.000 2.357 31 R HA 0.656 5.004 4.340 0.013 0.000 0.296 31 R C 0.062 176.393 176.300 0.051 0.000 1.052 31 R CA 0.088 56.201 56.100 0.022 0.000 0.988 31 R CB 0.604 30.942 30.300 0.063 0.000 1.025 31 R HN 0.522 nan 8.270 nan 0.000 0.469 32 E N 2.311 122.532 120.200 0.034 0.000 2.222 32 E HA 0.333 4.691 4.350 0.013 0.000 0.267 32 E C -0.843 175.753 176.600 -0.006 0.000 0.884 32 E CA -0.842 55.580 56.400 0.036 0.000 0.764 32 E CB 2.412 32.125 29.700 0.023 0.000 1.169 32 E HN 0.221 nan 8.360 nan 0.000 0.413 33 K N 1.683 122.073 120.400 -0.017 0.000 2.323 33 K HA 0.395 4.723 4.320 0.013 0.000 0.259 33 K C -0.794 175.641 176.600 -0.274 0.000 0.947 33 K CA -0.490 55.695 56.287 -0.169 0.000 0.819 33 K CB 2.067 34.488 32.500 -0.132 0.000 1.109 33 K HN 0.337 nan 8.250 nan 0.000 0.429 34 T N 2.591 116.907 114.554 -0.397 0.000 2.902 34 T HA 0.578 4.936 4.350 0.013 0.000 0.283 34 T C -0.874 173.497 174.700 -0.547 0.000 1.009 34 T CA -0.347 61.578 62.100 -0.290 0.000 1.051 34 T CB 0.376 69.166 68.868 -0.130 0.000 0.999 34 T HN 0.230 nan 8.240 nan 0.000 0.474 35 F N 1.293 121.310 119.950 0.112 0.000 2.578 35 F HA 0.690 5.224 4.527 0.012 0.000 0.311 35 F C 0.240 176.141 175.800 0.169 0.000 1.094 35 F CA -0.607 57.493 58.000 0.167 0.000 0.923 35 F CB 2.299 41.442 39.000 0.238 0.000 1.230 35 F HN 0.661 nan 8.300 nan 0.000 0.450 36 S N 1.489 117.342 115.700 0.255 0.000 2.614 36 S HA 0.908 5.386 4.470 0.013 0.000 0.280 36 S C -1.705 172.653 174.600 -0.404 0.000 1.111 36 S CA -0.354 57.720 58.200 -0.210 0.000 0.847 36 S CB 1.268 64.406 63.200 -0.102 0.000 1.079 36 S HN 1.770 nan 8.310 nan 0.000 0.452 37 A N 0.579 122.943 122.820 -0.762 0.000 2.599 37 A HA 0.900 5.228 4.320 0.013 0.000 0.294 37 A C -0.182 177.133 177.584 -0.448 0.000 1.055 37 A CA -0.339 51.395 52.037 -0.506 0.000 0.683 37 A CB 0.669 19.433 19.000 -0.393 0.000 1.278 37 A HN 2.100 nan 8.150 nan 0.000 0.412 38 G N -0.393 108.180 108.800 -0.379 0.000 2.420 38 G HA2 0.643 4.610 3.960 0.013 0.000 0.331 38 G HA3 0.643 4.610 3.960 0.013 0.000 0.331 38 G C -1.556 173.115 174.900 -0.381 0.000 1.168 38 G CA -0.412 44.553 45.100 -0.225 0.000 0.936 38 G HN 0.549 nan 8.290 nan 0.000 0.479 39 Y N 0.079 120.364 120.300 -0.026 0.000 2.425 39 Y HA 0.306 4.864 4.550 0.013 0.000 0.344 39 Y C 1.796 177.689 175.900 -0.012 0.000 0.969 39 Y CA -0.372 57.725 58.100 -0.005 0.000 1.052 39 Y CB 2.413 40.881 38.460 0.013 0.000 1.215 39 Y HN 0.708 nan 8.280 nan 0.000 0.451 40 T N -0.846 113.778 114.554 0.116 0.000 2.759 40 T HA -0.170 4.187 4.350 0.013 0.000 0.269 40 T C 0.705 175.444 174.700 0.066 0.000 1.042 40 T CA 1.268 63.409 62.100 0.069 0.000 1.140 40 T CB 0.039 68.942 68.868 0.059 0.000 0.864 40 T HN 0.568 nan 8.240 nan 0.000 0.455 41 R N 0.019 120.568 120.500 0.083 0.000 2.605 41 R HA 0.480 4.827 4.340 0.013 0.000 0.291 41 R C -1.212 175.037 176.300 -0.085 0.000 1.226 41 R CA -0.153 55.960 56.100 0.021 0.000 0.981 41 R CB 1.690 32.034 30.300 0.073 0.000 1.215 41 R HN 0.247 nan 8.270 nan 0.000 0.428 42 T N 0.553 114.981 114.554 -0.209 0.000 2.598 42 T HA 0.581 4.938 4.350 0.013 0.000 0.289 42 T C -1.089 173.342 174.700 -0.448 0.000 1.056 42 T CA -0.121 61.732 62.100 -0.412 0.000 1.088 42 T CB 1.528 70.262 68.868 -0.224 0.000 1.519 42 T HN 0.587 nan 8.240 nan 0.000 0.488 43 T N -0.545 113.778 114.554 -0.386 0.000 2.901 43 T HA 0.443 4.800 4.350 0.013 0.000 0.293 43 T C 0.792 175.392 174.700 -0.168 0.000 1.084 43 T CA -0.624 61.313 62.100 -0.272 0.000 1.008 43 T CB 1.515 70.216 68.868 -0.279 0.000 1.170 43 T HN 0.542 nan 8.240 nan 0.000 0.509 44 N N 0.799 119.424 118.700 -0.125 0.000 2.120 44 N HA -0.131 4.616 4.740 0.013 0.000 0.188 44 N C 1.652 177.101 175.510 -0.103 0.000 1.024 44 N CA 2.012 55.017 53.050 -0.075 0.000 0.852 44 N CB -0.399 38.060 38.487 -0.047 0.000 1.003 44 N HN 0.693 nan 8.380 nan 0.000 0.424 45 N N -0.311 118.254 118.700 -0.225 0.000 2.036 45 N HA -0.160 4.588 4.740 0.013 0.000 0.195 45 N C 1.659 177.060 175.510 -0.182 0.000 1.037 45 N CA 1.064 53.872 53.050 -0.403 0.000 0.855 45 N CB -0.094 37.837 38.487 -0.927 0.000 1.033 45 N HN 0.248 nan 8.380 nan 0.000 0.423 46 R N 0.083 120.480 120.500 -0.172 0.000 2.096 46 R HA -0.012 4.336 4.340 0.013 0.000 0.235 46 R C 2.083 178.313 176.300 -0.116 0.000 1.127 46 R CA 1.013 57.031 56.100 -0.137 0.000 0.968 46 R CB -0.099 30.107 30.300 -0.156 0.000 0.861 46 R HN 0.266 nan 8.270 nan 0.000 0.440 47 M N 0.625 120.184 119.600 -0.068 0.000 2.132 47 M HA -0.117 4.371 4.480 0.013 0.000 0.263 47 M C 1.804 178.130 176.300 0.044 0.000 1.065 47 M CA 1.607 56.927 55.300 0.033 0.000 1.122 47 M CB -0.647 32.008 32.600 0.092 0.000 1.365 47 M HN 0.150 nan 8.290 nan 0.000 0.411 48 E N -0.018 120.206 120.200 0.039 0.000 2.153 48 E HA -0.143 4.215 4.350 0.013 0.000 0.194 48 E C 2.155 178.766 176.600 0.017 0.000 0.988 48 E CA 0.901 57.346 56.400 0.075 0.000 0.811 48 E CB -0.124 29.656 29.700 0.132 0.000 0.746 48 E HN 0.458 nan 8.360 nan 0.000 0.466 49 L N -0.018 121.168 121.223 -0.062 0.000 2.131 49 L HA -0.108 4.239 4.340 0.013 0.000 0.206 49 L C 2.491 179.252 176.870 -0.182 0.000 1.087 49 L CA 0.453 55.189 54.840 -0.173 0.000 0.767 49 L CB -0.139 41.730 42.059 -0.316 0.000 0.917 49 L HN 0.187 nan 8.230 nan 0.000 0.441 50 M N 0.004 119.479 119.600 -0.207 0.000 2.213 50 M HA -0.126 4.362 4.480 0.013 0.000 0.263 50 M C 2.219 178.179 176.300 -0.567 0.000 1.062 50 M CA 1.851 56.941 55.300 -0.351 0.000 1.105 50 M CB -0.459 31.952 32.600 -0.314 0.000 1.385 50 M HN 0.202 nan 8.290 nan 0.000 0.417 51 A N -0.574 122.018 122.820 -0.380 0.000 1.873 51 A HA 0.062 4.390 4.320 0.013 0.000 0.215 51 A C 2.344 179.812 177.584 -0.194 0.000 1.186 51 A CA 1.948 53.813 52.037 -0.287 0.000 0.616 51 A CB -1.359 17.663 19.000 0.036 0.000 0.823 51 A HN 0.565 nan 8.150 nan 0.000 0.442 52 A N 0.076 122.834 122.820 -0.104 0.000 1.877 52 A HA -0.079 4.249 4.320 0.013 0.000 0.216 52 A C 2.129 179.635 177.584 -0.131 0.000 1.186 52 A CA 1.505 53.505 52.037 -0.063 0.000 0.620 52 A CB -0.693 18.346 19.000 0.065 0.000 0.822 52 A HN 0.487 nan 8.150 nan 0.000 0.443 53 I N -0.563 119.915 120.570 -0.152 0.000 2.118 53 I HA -0.271 3.906 4.170 0.013 0.000 0.241 53 I C 2.407 178.387 176.117 -0.228 0.000 1.070 53 I CA 1.493 62.698 61.300 -0.159 0.000 1.327 53 I CB -0.519 37.384 38.000 -0.162 0.000 1.034 53 I HN 0.169 nan 8.210 nan 0.000 0.405 54 V N 0.939 120.646 119.914 -0.344 0.000 2.287 54 V HA -0.341 3.786 4.120 0.013 0.000 0.248 54 V C 2.692 178.438 176.094 -0.579 0.000 1.053 54 V CA 2.165 64.199 62.300 -0.443 0.000 1.027 54 V CB -0.911 30.593 31.823 -0.532 0.000 0.646 54 V HN 0.531 nan 8.190 nan 0.000 0.447 55 A N -0.467 122.053 122.820 -0.500 0.000 1.858 55 A HA -0.193 4.135 4.320 0.013 0.000 0.216 55 A C 2.200 179.622 177.584 -0.270 0.000 1.190 55 A CA 2.055 53.844 52.037 -0.412 0.000 0.617 55 A CB -0.645 18.253 19.000 -0.170 0.000 0.827 55 A HN 0.480 nan 8.150 nan 0.000 0.443 56 L N -0.545 120.549 121.223 -0.214 0.000 1.971 56 L HA -0.256 4.092 4.340 0.013 0.000 0.215 56 L C 2.517 179.342 176.870 -0.075 0.000 1.072 56 L CA 1.966 56.712 54.840 -0.156 0.000 0.758 56 L CB -0.730 41.278 42.059 -0.086 0.000 0.889 56 L HN 0.476 nan 8.230 nan 0.000 0.433 57 E N -0.209 119.935 120.200 -0.094 0.000 2.396 57 E HA -0.199 4.158 4.350 0.013 0.000 0.200 57 E C 1.941 178.504 176.600 -0.062 0.000 1.023 57 E CA 0.730 57.095 56.400 -0.059 0.000 0.857 57 E CB -0.124 29.524 29.700 -0.087 0.000 0.775 57 E HN 0.526 nan 8.360 nan 0.000 0.525 58 A N 0.710 123.460 122.820 -0.117 0.000 2.169 58 A HA 0.051 4.378 4.320 0.013 0.000 0.212 58 A C 1.003 178.600 177.584 0.021 0.000 1.153 58 A CA 0.032 52.046 52.037 -0.038 0.000 0.756 58 A CB -0.011 18.965 19.000 -0.041 0.000 0.813 58 A HN 0.077 nan 8.150 nan 0.000 0.471 59 L N 1.040 122.262 121.223 -0.002 0.000 2.361 59 L HA 0.152 4.500 4.340 0.013 0.000 0.278 59 L C 0.771 177.695 176.870 0.089 0.000 1.113 59 L CA -0.248 54.603 54.840 0.019 0.000 0.849 59 L CB 0.796 42.810 42.059 -0.074 0.000 1.155 59 L HN 0.357 nan 8.230 nan 0.000 0.452 60 K N 3.554 123.988 120.400 0.057 0.000 2.814 60 K HA 0.300 4.627 4.320 0.013 0.000 0.213 60 K C -0.712 175.922 176.600 0.056 0.000 1.113 60 K CA -0.369 55.949 56.287 0.052 0.000 1.145 60 K CB 0.254 32.769 32.500 0.024 0.000 0.948 60 K HN 0.764 nan 8.250 nan 0.000 0.464 61 E N -0.487 119.783 120.200 0.116 0.000 2.500 61 E HA 0.085 4.442 4.350 0.013 0.000 0.288 61 E C -1.343 175.401 176.600 0.241 0.000 1.147 61 E CA -0.894 55.577 56.400 0.118 0.000 0.916 61 E CB -0.034 29.684 29.700 0.031 0.000 1.181 61 E HN 0.241 nan 8.360 nan 0.000 0.433 62 H N 0.319 119.406 119.070 0.028 0.000 3.167 62 H HA 0.064 4.627 4.556 0.013 0.000 0.306 62 H C -0.444 174.968 175.328 0.140 0.000 0.965 62 H CA 0.241 56.327 56.048 0.064 0.000 1.408 62 H CB 0.344 30.105 29.762 -0.003 0.000 1.406 62 H HN 0.367 nan 8.280 nan 0.000 0.576 63 C N 3.083 122.611 119.300 0.381 0.000 2.898 63 C HA 0.145 4.612 4.460 0.013 0.000 0.304 63 C C 0.258 175.276 174.990 0.046 0.000 1.237 63 C CA -0.866 58.226 59.018 0.122 0.000 1.529 63 C CB 1.953 29.667 27.740 -0.043 0.000 2.021 63 C HN 0.803 nan 8.230 nan 0.000 0.474 64 E N 1.561 121.758 120.200 -0.005 0.000 2.044 64 E HA 0.508 4.866 4.350 0.013 0.000 0.282 64 E C -1.226 175.310 176.600 -0.106 0.000 1.031 64 E CA -0.010 56.366 56.400 -0.040 0.000 0.824 64 E CB 0.626 30.314 29.700 -0.020 0.000 1.076 64 E HN 0.500 nan 8.360 nan 0.000 0.395 65 V N 6.335 126.143 119.914 -0.177 0.000 2.513 65 V HA 0.356 4.484 4.120 0.013 0.000 0.299 65 V C 0.057 175.960 176.094 -0.318 0.000 1.035 65 V CA -0.842 61.298 62.300 -0.266 0.000 0.889 65 V CB 1.757 33.358 31.823 -0.369 0.000 0.988 65 V HN 0.696 nan 8.190 nan 0.000 0.440 66 I N 5.492 125.863 120.570 -0.332 0.000 2.330 66 I HA 0.438 4.616 4.170 0.013 0.000 0.286 66 I C -0.862 174.960 176.117 -0.492 0.000 1.025 66 I CA -0.438 60.640 61.300 -0.370 0.000 1.197 66 I CB 0.589 38.424 38.000 -0.275 0.000 1.358 66 I HN 0.518 nan 8.210 nan 0.000 0.467 67 L N 7.077 127.941 121.223 -0.599 0.000 2.261 67 L HA 0.309 4.656 4.340 0.013 0.000 0.289 67 L C 0.167 176.792 176.870 -0.408 0.000 1.059 67 L CA -0.123 54.351 54.840 -0.611 0.000 0.816 67 L CB 1.327 42.784 42.059 -1.003 0.000 1.191 67 L HN 0.588 nan 8.230 nan 0.000 0.431 68 S N 3.072 118.559 115.700 -0.354 0.000 2.429 68 S HA 0.584 5.061 4.470 0.013 0.000 0.302 68 S C -0.410 174.231 174.600 0.069 0.000 1.115 68 S CA -0.292 57.822 58.200 -0.143 0.000 1.095 68 S CB 1.181 64.270 63.200 -0.185 0.000 0.987 68 S HN 0.651 nan 8.310 nan 0.000 0.474 69 T N 2.093 116.767 114.554 0.199 0.000 2.894 69 T HA 0.385 4.743 4.350 0.013 0.000 0.309 69 T C -0.348 174.551 174.700 0.331 0.000 1.208 69 T CA -0.590 61.681 62.100 0.285 0.000 1.016 69 T CB 1.407 70.486 68.868 0.351 0.000 1.192 69 T HN 0.715 nan 8.240 nan 0.000 0.491 70 D N 1.195 121.755 120.400 0.268 0.000 2.360 70 D HA 0.129 4.777 4.640 0.013 0.000 0.210 70 D C 0.811 177.232 176.300 0.201 0.000 1.047 70 D CA -0.073 54.065 54.000 0.230 0.000 0.854 70 D CB -0.006 40.903 40.800 0.181 0.000 0.936 70 D HN 0.304 nan 8.370 nan 0.000 0.514 71 S N 0.373 116.208 115.700 0.225 0.000 2.509 71 S HA 0.006 4.484 4.470 0.013 0.000 0.287 71 S C 0.928 175.601 174.600 0.121 0.000 1.248 71 S CA -0.296 58.019 58.200 0.191 0.000 1.089 71 S CB 0.789 64.124 63.200 0.226 0.000 0.900 71 S HN 0.053 nan 8.310 nan 0.000 0.496 72 Q N 4.457 124.305 119.800 0.080 0.000 2.123 72 Q HA -0.035 4.313 4.340 0.013 0.000 0.199 72 Q C 1.495 177.481 176.000 -0.023 0.000 0.966 72 Q CA 1.543 57.329 55.803 -0.029 0.000 0.845 72 Q CB -0.487 28.255 28.738 0.007 0.000 0.907 72 Q HN 0.920 nan 8.270 nan 0.000 0.439 73 Y N 0.942 121.254 120.300 0.020 0.000 2.097 73 Y HA -0.252 4.306 4.550 0.014 0.000 0.282 73 Y C 2.019 178.013 175.900 0.157 0.000 1.152 73 Y CA 1.378 59.553 58.100 0.125 0.000 1.136 73 Y CB -0.371 38.213 38.460 0.208 0.000 0.975 73 Y HN -0.071 nan 8.280 nan 0.000 0.498 74 V N 0.960 120.943 119.914 0.114 0.000 2.407 74 V HA -0.286 3.842 4.120 0.013 0.000 0.248 74 V C 2.558 178.568 176.094 -0.140 0.000 1.055 74 V CA 2.215 64.564 62.300 0.082 0.000 1.049 74 V CB -0.719 31.209 31.823 0.176 0.000 0.662 74 V HN 0.378 nan 8.190 nan 0.000 0.455 75 R N -0.256 119.996 120.500 -0.413 0.000 2.066 75 R HA -0.205 4.142 4.340 0.013 0.000 0.232 75 R C 2.415 178.156 176.300 -0.931 0.000 1.131 75 R CA 1.939 57.369 56.100 -1.118 0.000 0.955 75 R CB -0.256 29.235 30.300 -1.347 0.000 0.851 75 R HN 0.572 nan 8.270 nan 0.000 0.432 76 Q N -0.689 118.623 119.800 -0.814 0.000 2.061 76 Q HA -0.125 4.223 4.340 0.013 0.000 0.204 76 Q C 1.911 177.022 176.000 -1.483 0.000 0.984 76 Q CA 1.894 57.048 55.803 -1.081 0.000 0.846 76 Q CB -0.282 27.793 28.738 -1.105 0.000 0.902 76 Q HN 0.555 nan 8.270 nan 0.000 0.421 77 G N 0.659 108.641 108.800 -1.364 0.000 2.422 77 G HA2 -0.185 3.783 3.960 0.013 0.000 0.218 77 G HA3 -0.185 3.783 3.960 0.013 0.000 0.218 77 G C 1.343 175.792 174.900 -0.752 0.000 1.140 77 G CA 0.498 44.891 45.100 -1.177 0.000 0.775 77 G HN 0.283 nan 8.290 nan 0.000 0.545 78 I N 1.793 122.086 120.570 -0.462 0.000 2.406 78 I HA -0.061 4.117 4.170 0.013 0.000 0.249 78 I C 2.849 178.763 176.117 -0.338 0.000 1.122 78 I CA 1.910 63.032 61.300 -0.296 0.000 1.431 78 I CB -1.066 36.692 38.000 -0.404 0.000 1.087 78 I HN 0.349 nan 8.210 nan 0.000 0.424 79 T N -3.271 111.002 114.554 -0.469 0.000 3.086 79 T HA 0.142 4.499 4.350 0.013 0.000 0.250 79 T C 1.412 175.851 174.700 -0.436 0.000 1.074 79 T CA 0.237 62.106 62.100 -0.385 0.000 0.988 79 T CB 0.453 69.092 68.868 -0.380 0.000 0.988 79 T HN 0.327 nan 8.240 nan 0.000 0.530 80 Q N -1.648 117.776 119.800 -0.626 0.000 2.360 80 Q HA 0.255 4.603 4.340 0.013 0.000 0.261 80 Q C 0.974 176.677 176.000 -0.495 0.000 0.802 80 Q CA -0.227 55.229 55.803 -0.578 0.000 0.983 80 Q CB 0.640 28.948 28.738 -0.717 0.000 1.211 80 Q HN 0.481 nan 8.270 nan 0.000 0.523 81 W N -0.129 120.698 121.300 -0.789 0.000 2.777 81 W HA 0.228 4.899 4.660 0.018 0.000 0.260 81 W C 1.724 177.318 176.519 -1.543 0.000 1.194 81 W CA -0.491 56.056 57.345 -1.330 0.000 1.447 81 W CB -0.699 27.594 29.460 -1.945 0.000 1.009 81 W HN 0.080 nan 8.180 nan 0.000 0.613 82 I N 1.253 121.277 120.570 -0.910 0.000 2.145 82 I HA -0.370 3.807 4.170 0.013 0.000 0.244 82 I C 2.585 178.492 176.117 -0.349 0.000 1.075 82 I CA 2.350 63.353 61.300 -0.495 0.000 1.332 82 I CB -0.958 36.948 38.000 -0.157 0.000 1.033 82 I HN -0.010 nan 8.210 nan 0.000 0.410 83 H N 0.682 119.543 119.070 -0.348 0.000 2.321 83 H HA -0.139 4.426 4.556 0.015 0.000 0.300 83 H C 2.113 177.286 175.328 -0.259 0.000 1.087 83 H CA 2.295 58.199 56.048 -0.240 0.000 1.319 83 H CB -0.212 29.438 29.762 -0.187 0.000 1.379 83 H HN 0.373 nan 8.280 nan 0.000 0.501 84 N N -0.303 118.215 118.700 -0.303 0.000 2.166 84 N HA -0.177 4.570 4.740 0.013 0.000 0.186 84 N C 1.689 177.043 175.510 -0.260 0.000 1.019 84 N CA 1.184 54.064 53.050 -0.283 0.000 0.856 84 N CB -0.358 37.980 38.487 -0.249 0.000 0.993 84 N HN 0.489 nan 8.380 nan 0.000 0.426 85 W N 1.731 122.755 121.300 -0.459 0.000 2.358 85 W HA -0.044 4.626 4.660 0.016 0.000 0.303 85 W C 2.395 178.375 176.519 -0.899 0.000 1.208 85 W CA 0.497 57.424 57.345 -0.697 0.000 1.274 85 W CB -0.997 27.864 29.460 -0.998 0.000 1.138 85 W HN 0.079 nan 8.180 nan 0.000 0.515 86 K N 0.540 120.565 120.400 -0.625 0.000 2.097 86 K HA -0.084 4.244 4.320 0.013 0.000 0.206 86 K C 2.127 178.550 176.600 -0.294 0.000 1.049 86 K CA 1.915 57.913 56.287 -0.482 0.000 0.933 86 K CB -0.601 31.730 32.500 -0.282 0.000 0.717 86 K HN -0.055 nan 8.250 nan 0.000 0.442 87 A N -0.475 122.151 122.820 -0.323 0.000 2.123 87 A HA 0.056 4.384 4.320 0.013 0.000 0.214 87 A C 1.813 179.310 177.584 -0.145 0.000 1.152 87 A CA 0.748 52.645 52.037 -0.232 0.000 0.728 87 A CB -0.113 18.708 19.000 -0.299 0.000 0.814 87 A HN 0.210 nan 8.150 nan 0.000 0.464 88 R N -1.079 119.333 120.500 -0.148 0.000 2.432 88 R HA 0.262 4.609 4.340 0.013 0.000 0.260 88 R C 0.761 177.031 176.300 -0.050 0.000 0.935 88 R CA 0.574 56.628 56.100 -0.077 0.000 1.080 88 R CB 0.090 30.362 30.300 -0.046 0.000 1.155 88 R HN 0.576 nan 8.270 nan 0.000 0.531 89 G N 0.871 109.630 108.800 -0.068 0.000 2.272 89 G HA2 -0.248 3.720 3.960 0.013 0.000 0.280 89 G HA3 -0.248 3.720 3.960 0.013 0.000 0.280 89 G C -0.467 174.514 174.900 0.135 0.000 1.067 89 G CA 0.129 45.258 45.100 0.049 0.000 0.902 89 G HN 0.533 nan 8.290 nan 0.000 0.500 90 W N -2.459 118.849 121.300 0.013 0.000 5.963 90 W HA -0.134 4.534 4.660 0.012 0.000 0.400 90 W C 0.837 177.259 176.519 -0.162 0.000 1.530 90 W CA 1.172 58.459 57.345 -0.096 0.000 1.004 90 W CB -1.249 28.151 29.460 -0.099 0.000 2.706 90 W HN 0.579 nan 8.180 nan 0.000 1.495 91 K N -0.118 120.269 120.400 -0.022 0.000 2.469 91 K HA 0.585 4.912 4.320 0.013 0.000 0.254 91 K C 0.139 176.735 176.600 -0.007 0.000 0.939 91 K CA -0.481 55.791 56.287 -0.025 0.000 0.812 91 K CB 1.261 33.764 32.500 0.004 0.000 1.301 91 K HN -0.077 nan 8.250 nan 0.000 0.433 92 T N 0.503 115.044 114.554 -0.022 0.000 2.832 92 T HA 0.408 4.766 4.350 0.013 0.000 0.296 92 T C 1.396 176.096 174.700 0.000 0.000 0.968 92 T CA -0.054 62.050 62.100 0.007 0.000 1.107 92 T CB 1.416 70.270 68.868 -0.024 0.000 0.916 92 T HN 0.623 nan 8.240 nan 0.000 0.517 93 A N 3.507 126.328 122.820 0.003 0.000 1.888 93 A HA -0.325 4.002 4.320 0.013 0.000 0.249 93 A C 1.756 179.334 177.584 -0.011 0.000 2.120 93 A CA 2.545 54.576 52.037 -0.009 0.000 0.772 93 A CB -1.546 17.445 19.000 -0.016 0.000 0.844 93 A HN 1.071 nan 8.150 nan 0.000 0.525 94 D N -0.518 119.874 120.400 -0.013 0.000 2.395 94 D HA 0.093 4.740 4.640 0.013 0.000 0.250 94 D C -0.385 175.908 176.300 -0.012 0.000 1.203 94 D CA 0.281 54.273 54.000 -0.013 0.000 0.872 94 D CB -0.566 40.226 40.800 -0.014 0.000 0.941 94 D HN 0.332 nan 8.370 nan 0.000 0.504 95 K N 0.237 120.630 120.400 -0.011 0.000 6.012 95 K HA -0.247 4.080 4.320 0.013 0.000 0.567 95 K C -0.400 176.192 176.600 -0.014 0.000 1.451 95 K CA 0.718 57.000 56.287 -0.009 0.000 1.465 95 K CB -1.506 30.990 32.500 -0.007 0.000 1.828 95 K HN 0.669 nan 8.250 nan 0.000 0.335 96 K N 1.964 122.352 120.400 -0.019 0.000 2.609 96 K HA 0.196 4.523 4.320 0.013 0.000 0.261 96 K C -3.048 173.526 176.600 -0.043 0.000 0.945 96 K CA -1.352 54.919 56.287 -0.027 0.000 0.898 96 K CB 1.598 34.081 32.500 -0.027 0.000 1.349 96 K HN -0.082 nan 8.250 nan 0.000 0.420 97 P HA -0.133 nan 4.420 nan 0.000 0.259 97 P C -0.243 176.996 177.300 -0.101 0.000 1.163 97 P CA -0.180 62.883 63.100 -0.062 0.000 0.760 97 P CB 0.320 31.993 31.700 -0.045 0.000 0.762 98 V N 1.818 121.620 119.914 -0.187 0.000 2.881 98 V HA 0.233 4.361 4.120 0.013 0.000 0.303 98 V C 0.537 176.545 176.094 -0.144 0.000 1.070 98 V CA -0.652 61.484 62.300 -0.273 0.000 1.074 98 V CB 0.547 31.920 31.823 -0.750 0.000 1.012 98 V HN 0.318 nan 8.190 nan 0.000 0.482 99 K N 3.051 123.417 120.400 -0.056 0.000 2.448 99 K HA 0.058 4.386 4.320 0.013 0.000 0.278 99 K C 0.342 177.061 176.600 0.198 0.000 1.009 99 K CA 0.606 56.937 56.287 0.074 0.000 0.995 99 K CB -0.074 32.504 32.500 0.130 0.000 0.917 99 K HN 1.020 nan 8.250 nan 0.000 0.481 100 N N 1.272 120.072 118.700 0.167 0.000 2.747 100 N HA -0.208 4.539 4.740 0.013 0.000 0.249 100 N C 0.783 176.420 175.510 0.211 0.000 1.107 100 N CA 0.849 54.014 53.050 0.191 0.000 0.707 100 N CB -1.725 36.918 38.487 0.259 0.000 1.054 100 N HN 0.447 nan 8.380 nan 0.000 0.555 101 V N 1.145 121.117 119.914 0.096 0.000 2.380 101 V HA -0.315 3.813 4.120 0.013 0.000 0.251 101 V C 2.257 178.323 176.094 -0.046 0.000 1.063 101 V CA 2.866 65.178 62.300 0.020 0.000 1.055 101 V CB -0.123 31.663 31.823 -0.062 0.000 0.657 101 V HN 0.512 nan 8.190 nan 0.000 0.455 102 D N -0.108 120.266 120.400 -0.044 0.000 2.092 102 D HA -0.252 4.396 4.640 0.013 0.000 0.193 102 D C 2.054 178.311 176.300 -0.073 0.000 0.994 102 D CA 2.220 56.173 54.000 -0.078 0.000 0.828 102 D CB -0.785 39.983 40.800 -0.054 0.000 0.963 102 D HN 0.513 nan 8.370 nan 0.000 0.450 103 L N -1.547 119.649 121.223 -0.045 0.000 2.109 103 L HA 0.002 4.349 4.340 0.013 0.000 0.207 103 L C 2.739 179.581 176.870 -0.047 0.000 1.086 103 L CA 0.731 55.518 54.840 -0.089 0.000 0.760 103 L CB -0.515 41.452 42.059 -0.154 0.000 0.910 103 L HN 0.061 nan 8.230 nan 0.000 0.437 104 W N 0.611 121.945 121.300 0.056 0.000 2.381 104 W HA -0.185 4.481 4.660 0.011 0.000 0.301 104 W C 2.805 179.343 176.519 0.033 0.000 1.205 104 W CA 0.823 58.276 57.345 0.180 0.000 1.285 104 W CB -0.154 29.526 29.460 0.367 0.000 1.133 104 W HN 0.139 nan 8.180 nan 0.000 0.521 105 Q N -0.017 119.710 119.800 -0.121 0.000 2.050 105 Q HA -0.240 4.107 4.340 0.013 0.000 0.202 105 Q C 2.299 178.205 176.000 -0.157 0.000 0.980 105 Q CA 1.701 57.195 55.803 -0.515 0.000 0.840 105 Q CB -0.347 27.910 28.738 -0.802 0.000 0.898 105 Q HN 0.213 nan 8.270 nan 0.000 0.424 106 R N 0.194 120.632 120.500 -0.103 0.000 2.120 106 R HA -0.163 4.184 4.340 0.013 0.000 0.234 106 R C 2.090 178.393 176.300 0.005 0.000 1.123 106 R CA 0.933 56.999 56.100 -0.057 0.000 0.975 106 R CB -0.119 30.139 30.300 -0.070 0.000 0.866 106 R HN 0.228 nan 8.270 nan 0.000 0.446 107 L N 0.753 122.012 121.223 0.060 0.000 2.131 107 L HA -0.051 4.297 4.340 0.013 0.000 0.206 107 L C 1.620 178.617 176.870 0.211 0.000 1.087 107 L CA 2.023 56.934 54.840 0.118 0.000 0.767 107 L CB -0.434 41.705 42.059 0.133 0.000 0.917 107 L HN 0.139 nan 8.230 nan 0.000 0.441 108 D N -0.384 120.186 120.400 0.284 0.000 2.144 108 D HA -0.147 4.500 4.640 0.013 0.000 0.200 108 D C 2.103 178.522 176.300 0.198 0.000 0.978 108 D CA 1.296 55.496 54.000 0.333 0.000 0.833 108 D CB 0.079 41.180 40.800 0.501 0.000 0.961 108 D HN 0.407 nan 8.370 nan 0.000 0.470 109 A N 0.412 123.300 122.820 0.114 0.000 1.930 109 A HA 0.099 4.427 4.320 0.013 0.000 0.217 109 A C 2.368 179.974 177.584 0.035 0.000 1.175 109 A CA 1.953 54.022 52.037 0.054 0.000 0.627 109 A CB -0.967 18.037 19.000 0.007 0.000 0.815 109 A HN 0.318 nan 8.150 nan 0.000 0.443 110 A N -0.033 122.818 122.820 0.051 0.000 1.877 110 A HA -0.060 4.267 4.320 0.013 0.000 0.216 110 A C 2.133 179.766 177.584 0.081 0.000 1.186 110 A CA 1.509 53.576 52.037 0.049 0.000 0.620 110 A CB -0.646 18.380 19.000 0.043 0.000 0.822 110 A HN 0.470 nan 8.150 nan 0.000 0.443 111 L N -0.623 120.669 121.223 0.114 0.000 2.131 111 L HA -0.119 4.228 4.340 0.013 0.000 0.210 111 L C 2.749 179.650 176.870 0.051 0.000 1.092 111 L CA 0.886 55.797 54.840 0.118 0.000 0.759 111 L CB -0.781 41.405 42.059 0.211 0.000 0.903 111 L HN 0.509 nan 8.230 nan 0.000 0.435 112 G N -0.528 108.289 108.800 0.028 0.000 2.432 112 G HA2 -0.235 3.733 3.960 0.013 0.000 0.219 112 G HA3 -0.235 3.733 3.960 0.013 0.000 0.219 112 G C 1.374 176.164 174.900 -0.185 0.000 1.135 112 G CA 0.192 45.273 45.100 -0.032 0.000 0.767 112 G HN 0.467 nan 8.290 nan 0.000 0.550 113 Q N 0.057 119.671 119.800 -0.311 0.000 2.482 113 Q HA 0.087 4.435 4.340 0.013 0.000 0.209 113 Q C -0.070 175.279 176.000 -1.085 0.000 0.961 113 Q CA 0.438 55.840 55.803 -0.668 0.000 0.945 113 Q CB 0.134 28.478 28.738 -0.657 0.000 1.012 113 Q HN 0.587 nan 8.270 nan 0.000 0.515 114 H N -0.908 118.018 119.070 -0.240 0.000 2.966 114 H HA 0.270 4.833 4.556 0.012 0.000 0.330 114 H C -1.226 174.008 175.328 -0.156 0.000 1.292 114 H CA -0.872 55.052 56.048 -0.208 0.000 1.127 114 H CB 1.148 30.812 29.762 -0.162 0.000 1.863 114 H HN -0.152 nan 8.280 nan 0.000 0.543 115 Q N 1.696 121.506 119.800 0.017 0.000 2.340 115 Q HA 0.347 4.694 4.340 0.013 0.000 0.259 115 Q C -1.047 174.910 176.000 -0.070 0.000 0.964 115 Q CA -0.409 55.380 55.803 -0.023 0.000 0.900 115 Q CB 0.205 28.936 28.738 -0.012 0.000 1.228 115 Q HN 0.346 nan 8.270 nan 0.000 0.449 116 I N 4.063 124.568 120.570 -0.108 0.000 2.460 116 I HA 0.378 4.556 4.170 0.013 0.000 0.298 116 I C -0.298 175.664 176.117 -0.259 0.000 0.989 116 I CA -0.705 60.436 61.300 -0.265 0.000 1.173 116 I CB 1.468 39.227 38.000 -0.402 0.000 1.338 116 I HN 0.676 nan 8.210 nan 0.000 0.456 117 K N 4.406 124.591 120.400 -0.358 0.000 2.535 117 K HA 0.434 4.762 4.320 0.013 0.000 0.253 117 K C -1.826 174.535 176.600 -0.398 0.000 0.953 117 K CA -0.648 55.489 56.287 -0.250 0.000 0.863 117 K CB 0.866 33.270 32.500 -0.160 0.000 1.111 117 K HN 0.310 nan 8.250 nan 0.000 0.431 118 W N 2.455 123.538 121.300 -0.362 0.000 2.311 118 W HA 0.166 4.830 4.660 0.006 0.000 0.310 118 W C 0.205 176.272 176.519 -0.754 0.000 1.274 118 W CA -0.211 56.706 57.345 -0.713 0.000 1.215 118 W CB 1.093 29.865 29.460 -1.147 0.000 1.227 118 W HN 0.623 nan 8.180 nan 0.000 0.523 119 E N 4.304 124.254 120.200 -0.417 0.000 2.267 119 E HA 0.170 4.528 4.350 0.013 0.000 0.241 119 E C -1.149 175.384 176.600 -0.112 0.000 0.950 119 E CA -0.729 55.536 56.400 -0.224 0.000 0.776 119 E CB 0.250 29.882 29.700 -0.113 0.000 1.207 119 E HN 0.425 nan 8.360 nan 0.000 0.436 120 W N 3.767 125.165 121.300 0.163 0.000 2.216 120 W HA 0.254 4.916 4.660 0.003 0.000 0.326 120 W C 0.298 176.895 176.519 0.130 0.000 1.319 120 W CA -0.860 56.565 57.345 0.132 0.000 1.213 120 W CB 0.663 30.165 29.460 0.071 0.000 1.171 120 W HN 0.158 nan 8.180 nan 0.000 0.557 121 V N 1.052 121.185 119.914 0.365 0.000 2.555 121 V HA 0.631 4.759 4.120 0.013 0.000 0.302 121 V C -0.500 175.726 176.094 0.220 0.000 1.038 121 V CA -1.476 60.987 62.300 0.272 0.000 0.887 121 V CB 1.759 33.745 31.823 0.272 0.000 0.991 121 V HN 0.441 nan 8.190 nan 0.000 0.434 122 K N 3.087 123.594 120.400 0.178 0.000 2.345 122 K HA 0.667 4.995 4.320 0.013 0.000 0.255 122 K C 0.711 177.396 176.600 0.142 0.000 0.934 122 K CA 0.361 56.730 56.287 0.138 0.000 0.801 122 K CB 1.456 34.022 32.500 0.110 0.000 1.137 122 K HN 1.497 nan 8.250 nan 0.000 0.424 123 G N 2.773 111.639 108.800 0.111 0.000 2.602 123 G HA2 -0.337 3.630 3.960 0.013 0.000 0.317 123 G HA3 -0.337 3.630 3.960 0.013 0.000 0.317 123 G C -0.073 174.933 174.900 0.175 0.000 1.327 123 G CA 0.556 45.711 45.100 0.091 0.000 0.971 123 G HN 0.939 nan 8.290 nan 0.000 0.540 124 H N -0.952 118.145 119.070 0.045 0.000 3.045 124 H HA 0.616 5.180 4.556 0.012 0.000 0.254 124 H C 0.704 176.052 175.328 0.033 0.000 1.747 124 H CA -0.003 56.068 56.048 0.038 0.000 1.444 124 H CB -0.131 29.646 29.762 0.026 0.000 1.778 124 H HN 1.100 nan 8.280 nan 0.000 0.544 125 A N 2.684 125.595 122.820 0.152 0.000 2.653 125 A HA 0.306 4.634 4.320 0.013 0.000 0.231 125 A C 1.004 178.634 177.584 0.077 0.000 1.146 125 A CA 0.055 52.130 52.037 0.064 0.000 1.024 125 A CB 0.108 19.155 19.000 0.078 0.000 1.202 125 A HN 0.715 nan 8.150 nan 0.000 0.543 126 G N -0.135 108.746 108.800 0.136 0.000 2.476 126 G HA2 0.501 4.469 3.960 0.013 0.000 0.286 126 G HA3 0.501 4.469 3.960 0.013 0.000 0.286 126 G C -0.179 174.832 174.900 0.185 0.000 1.177 126 G CA -0.311 44.929 45.100 0.234 0.000 0.870 126 G HN 0.400 nan 8.290 nan 0.000 0.528 127 H N 1.307 120.407 119.070 0.049 0.000 2.654 127 H HA 0.187 4.750 4.556 0.010 0.000 0.376 127 H C -1.300 173.974 175.328 -0.091 0.000 1.503 127 H CA -1.629 54.401 56.048 -0.030 0.000 1.464 127 H CB -0.125 29.593 29.762 -0.073 0.000 1.565 127 H HN 0.202 nan 8.280 nan 0.000 0.614 128 P HA -0.073 nan 4.420 nan 0.000 0.221 128 P C 0.760 177.979 177.300 -0.135 0.000 1.150 128 P CA 1.156 64.224 63.100 -0.052 0.000 0.800 128 P CB 0.350 32.017 31.700 -0.056 0.000 0.787 129 E N -0.453 119.552 120.200 -0.327 0.000 2.106 129 E HA -0.145 4.212 4.350 0.013 0.000 0.192 129 E C 1.571 178.001 176.600 -0.283 0.000 0.984 129 E CA 1.135 57.214 56.400 -0.535 0.000 0.806 129 E CB -0.930 27.848 29.700 -1.537 0.000 0.750 129 E HN 0.326 nan 8.360 nan 0.000 0.458 130 N N 0.439 119.048 118.700 -0.152 0.000 2.364 130 N HA -0.132 4.616 4.740 0.013 0.000 0.183 130 N C 1.381 176.930 175.510 0.066 0.000 1.022 130 N CA 0.823 53.916 53.050 0.072 0.000 0.883 130 N CB 0.099 38.689 38.487 0.172 0.000 0.965 130 N HN 0.044 nan 8.380 nan 0.000 0.438 131 E N 0.269 120.483 120.200 0.025 0.000 2.250 131 E HA 0.026 4.384 4.350 0.013 0.000 0.192 131 E C 1.740 178.353 176.600 0.021 0.000 0.986 131 E CA 0.177 56.597 56.400 0.033 0.000 0.849 131 E CB 0.139 29.855 29.700 0.026 0.000 0.797 131 E HN 0.330 nan 8.360 nan 0.000 0.482 132 R N 0.100 120.598 120.500 -0.004 0.000 2.073 132 R HA -0.066 4.281 4.340 0.013 0.000 0.229 132 R C 2.257 178.577 176.300 0.033 0.000 1.120 132 R CA 1.339 57.439 56.100 0.000 0.000 0.967 132 R CB -0.221 30.062 30.300 -0.027 0.000 0.862 132 R HN 0.138 nan 8.270 nan 0.000 0.436 133 C N 0.209 119.544 119.300 0.058 0.000 2.425 133 C HA -0.025 4.443 4.460 0.013 0.000 0.277 133 C C 2.844 177.894 174.990 0.100 0.000 1.280 133 C CA 0.820 59.903 59.018 0.108 0.000 1.744 133 C CB -0.872 26.963 27.740 0.159 0.000 1.989 133 C HN 0.676 nan 8.230 nan 0.000 0.491 134 A N 0.616 123.486 122.820 0.083 0.000 1.898 134 A HA -0.163 4.165 4.320 0.013 0.000 0.216 134 A C 2.014 179.629 177.584 0.053 0.000 1.181 134 A CA 1.492 53.574 52.037 0.074 0.000 0.620 134 A CB -0.490 18.552 19.000 0.069 0.000 0.819 134 A HN 0.707 nan 8.150 nan 0.000 0.442 135 E N -0.019 120.204 120.200 0.039 0.000 2.077 135 E HA -0.136 4.222 4.350 0.013 0.000 0.193 135 E C 1.950 178.562 176.600 0.020 0.000 0.989 135 E CA 1.055 57.470 56.400 0.024 0.000 0.800 135 E CB -0.317 29.392 29.700 0.015 0.000 0.746 135 E HN 0.600 nan 8.360 nan 0.000 0.452 136 L N 0.782 122.022 121.223 0.028 0.000 2.012 136 L HA -0.226 4.122 4.340 0.013 0.000 0.210 136 L C 2.649 179.524 176.870 0.009 0.000 1.073 136 L CA 1.167 56.018 54.840 0.018 0.000 0.748 136 L CB -0.531 41.553 42.059 0.042 0.000 0.891 136 L HN 0.162 nan 8.230 nan 0.000 0.431 137 A N 0.182 123.027 122.820 0.040 0.000 1.883 137 A HA -0.227 4.100 4.320 0.013 0.000 0.217 137 A C 2.347 179.944 177.584 0.022 0.000 1.186 137 A CA 1.737 53.799 52.037 0.042 0.000 0.624 137 A CB -0.515 18.541 19.000 0.093 0.000 0.822 137 A HN 0.350 nan 8.150 nan 0.000 0.444 138 R N -0.566 119.949 120.500 0.025 0.000 2.115 138 R HA 0.005 4.352 4.340 0.013 0.000 0.230 138 R C 2.435 178.735 176.300 0.001 0.000 1.111 138 R CA 1.045 57.155 56.100 0.016 0.000 0.976 138 R CB -0.424 29.887 30.300 0.019 0.000 0.870 138 R HN 0.517 nan 8.270 nan 0.000 0.445 139 A N 1.396 124.213 122.820 -0.006 0.000 1.873 139 A HA -0.074 4.254 4.320 0.013 0.000 0.215 139 A C 2.387 179.951 177.584 -0.032 0.000 1.186 139 A CA 1.575 53.602 52.037 -0.017 0.000 0.616 139 A CB -0.656 18.333 19.000 -0.019 0.000 0.823 139 A HN 0.368 nan 8.150 nan 0.000 0.442 140 A N -0.078 122.713 122.820 -0.048 0.000 1.902 140 A HA 0.160 4.487 4.320 0.013 0.000 0.217 140 A C 2.489 180.041 177.584 -0.054 0.000 1.181 140 A CA 2.074 54.064 52.037 -0.079 0.000 0.623 140 A CB -1.045 17.871 19.000 -0.140 0.000 0.818 140 A HN 1.108 nan 8.150 nan 0.000 0.443 141 A N -1.203 121.602 122.820 -0.024 0.000 2.024 141 A HA -0.097 4.231 4.320 0.013 0.000 0.220 141 A C 2.023 179.602 177.584 -0.009 0.000 1.164 141 A CA 1.807 53.843 52.037 -0.003 0.000 0.643 141 A CB -0.415 18.593 19.000 0.013 0.000 0.806 141 A HN 0.430 nan 8.150 nan 0.000 0.451 142 M N -0.758 118.834 119.600 -0.014 0.000 2.595 142 M HA 0.066 4.553 4.480 0.013 0.000 0.248 142 M C 0.732 177.020 176.300 -0.020 0.000 1.119 142 M CA 0.640 55.932 55.300 -0.013 0.000 1.079 142 M CB -0.813 31.780 32.600 -0.010 0.000 1.472 142 M HN 0.610 nan 8.290 nan 0.000 0.501 143 N N 1.432 120.114 118.700 -0.031 0.000 2.711 143 N HA 0.168 4.916 4.740 0.013 0.000 0.263 143 N C -2.814 172.661 175.510 -0.058 0.000 1.667 143 N CA -0.957 52.069 53.050 -0.039 0.000 0.785 143 N CB 1.626 40.089 38.487 -0.040 0.000 1.231 143 N HN -0.053 nan 8.380 nan 0.000 0.503 144 P HA 0.105 nan 4.420 nan 0.000 0.271 144 P C 0.395 177.640 177.300 -0.092 0.000 1.216 144 P CA 0.246 63.300 63.100 -0.078 0.000 0.771 144 P CB 1.461 33.141 31.700 -0.033 0.000 0.864 145 T N -0.279 114.185 114.554 -0.150 0.000 3.058 145 T HA 0.328 4.686 4.350 0.013 0.000 0.278 145 T C 0.530 175.143 174.700 -0.144 0.000 0.974 145 T CA -0.111 61.914 62.100 -0.125 0.000 0.893 145 T CB 0.005 68.801 68.868 -0.119 0.000 1.138 145 T HN 0.217 nan 8.240 nan 0.000 0.529 146 L N 0.611 121.693 121.223 -0.235 0.000 2.309 146 L HA 0.669 5.017 4.340 0.013 0.000 0.261 146 L C -0.703 176.171 176.870 0.007 0.000 1.021 146 L CA -1.209 53.514 54.840 -0.195 0.000 0.823 146 L CB 2.511 44.312 42.059 -0.431 0.000 1.366 146 L HN 0.058 nan 8.230 nan 0.000 0.423 147 E N 0.416 120.704 120.200 0.146 0.000 2.179 147 E HA 0.156 4.513 4.350 0.013 0.000 0.275 147 E C -1.324 175.498 176.600 0.370 0.000 0.945 147 E CA -0.633 55.906 56.400 0.231 0.000 0.792 147 E CB 1.997 31.776 29.700 0.131 0.000 1.125 147 E HN 0.329 nan 8.360 nan 0.000 0.397 148 D N 2.379 122.965 120.400 0.310 0.000 2.494 148 D HA 0.059 4.706 4.640 0.013 0.000 0.217 148 D C 0.364 176.736 176.300 0.119 0.000 1.153 148 D CA -0.082 53.984 54.000 0.110 0.000 0.954 148 D CB 0.555 41.302 40.800 -0.088 0.000 1.034 148 D HN 0.257 nan 8.370 nan 0.000 0.518 149 T N 1.448 116.064 114.554 0.104 0.000 2.929 149 T HA -0.042 4.315 4.350 0.013 0.000 0.271 149 T C 1.710 176.436 174.700 0.042 0.000 1.085 149 T CA 1.083 63.226 62.100 0.071 0.000 1.125 149 T CB 0.090 68.994 68.868 0.059 0.000 0.874 149 T HN 0.495 nan 8.240 nan 0.000 0.494 150 G N -0.356 108.466 108.800 0.035 0.000 2.985 150 G HA2 0.091 4.058 3.960 0.013 0.000 0.209 150 G HA3 0.091 4.058 3.960 0.013 0.000 0.209 150 G C 0.083 175.010 174.900 0.045 0.000 1.165 150 G CA -0.450 44.660 45.100 0.016 0.000 0.776 150 G HN 0.597 nan 8.290 nan 0.000 0.541 151 Y N 1.396 121.670 120.300 -0.043 0.000 2.350 151 Y HA 0.500 5.058 4.550 0.013 0.000 0.340 151 Y C -0.188 175.699 175.900 -0.022 0.000 1.006 151 Y CA -1.191 56.886 58.100 -0.039 0.000 1.166 151 Y CB 0.925 39.358 38.460 -0.045 0.000 1.168 151 Y HN -0.070 nan 8.280 nan 0.000 0.502 152 Q N 5.144 124.549 119.800 -0.658 0.000 2.344 152 Q HA 0.226 4.573 4.340 0.013 0.000 0.253 152 Q C -0.645 174.729 176.000 -1.044 0.000 1.050 152 Q CA -0.151 55.291 55.803 -0.602 0.000 0.912 152 Q CB 0.687 29.245 28.738 -0.300 0.000 1.258 152 Q HN 0.627 nan 8.270 nan 0.000 0.443 153 V N 4.048 123.473 119.914 -0.814 0.000 2.506 153 V HA -0.149 3.979 4.120 0.013 0.000 0.296 153 V C 1.026 176.973 176.094 -0.246 0.000 1.004 153 V CA 0.754 62.745 62.300 -0.515 0.000 1.150 153 V CB -0.024 31.710 31.823 -0.148 0.000 0.911 153 V HN 0.791 nan 8.190 nan 0.000 0.476 154 E N 3.525 123.680 120.200 -0.074 0.000 2.472 154 E HA 0.138 4.495 4.350 0.013 0.000 0.196 154 E C 0.360 176.983 176.600 0.037 0.000 1.033 154 E CA 0.144 56.548 56.400 0.007 0.000 0.886 154 E CB 0.751 30.502 29.700 0.085 0.000 0.944 154 E HN 0.714 nan 8.360 nan 0.000 0.492 155 V N 0.000 119.949 119.914 0.059 0.000 2.409 155 V HA 0.000 4.128 4.120 0.013 0.000 0.244 155 V CA 0.000 62.329 62.300 0.049 0.000 1.235 155 V CB 0.000 31.862 31.823 0.064 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556