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 1kj2_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.668 174.900 -0.387 0.000 0.946 1 G CA 0.000 44.979 45.100 -0.202 0.000 0.502 2 P HA 0.528 nan 4.420 nan 0.000 0.282 2 P C -1.279 175.712 177.300 -0.514 0.000 1.259 2 P CA -0.094 62.819 63.100 -0.312 0.000 0.826 2 P CB 1.596 33.225 31.700 -0.117 0.000 1.064 3 H N -0.995 118.103 119.070 0.048 0.000 2.949 3 H HA 0.592 5.147 4.556 -0.000 0.000 0.356 3 H C -0.298 175.091 175.328 0.101 0.000 1.212 3 H CA -0.444 55.641 56.048 0.062 0.000 1.136 3 H CB 2.111 31.898 29.762 0.041 0.000 1.869 3 H HN 0.576 nan 8.280 nan 0.000 0.556 4 S N 0.830 116.692 115.700 0.270 0.000 2.547 4 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 4 S C -1.797 172.959 174.600 0.260 0.000 1.150 4 S CA -0.892 57.465 58.200 0.263 0.000 0.850 4 S CB 2.150 65.525 63.200 0.292 0.000 1.118 4 S HN 0.383 nan 8.310 nan 0.000 0.461 5 L N 1.752 123.160 121.223 0.309 0.000 2.349 5 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 5 L C -0.707 176.402 176.870 0.398 0.000 0.996 5 L CA -0.167 54.870 54.840 0.329 0.000 0.825 5 L CB 1.258 43.573 42.059 0.427 0.000 1.243 5 L HN 0.934 nan 8.230 nan 0.000 0.412 6 R N 3.901 124.595 120.500 0.324 0.000 2.740 6 R HA 0.596 4.936 4.340 -0.000 0.000 0.273 6 R C -1.794 174.691 176.300 0.307 0.000 0.998 6 R CA -0.724 55.626 56.100 0.415 0.000 0.900 6 R CB 2.108 32.656 30.300 0.414 0.000 1.223 6 R HN 0.471 nan 8.270 nan 0.000 0.466 7 Y N 0.880 121.501 120.300 0.536 0.000 2.361 7 Y HA 0.442 4.992 4.550 -0.000 0.000 0.337 7 Y C -0.817 175.385 175.900 0.503 0.000 0.965 7 Y CA -0.716 57.693 58.100 0.515 0.000 1.091 7 Y CB 1.420 40.085 38.460 0.342 0.000 1.182 7 Y HN 0.381 nan 8.280 nan 0.000 0.450 8 F N 3.218 123.350 119.950 0.303 0.000 2.332 8 F HA 0.502 5.029 4.527 -0.000 0.000 0.368 8 F C -0.215 175.625 175.800 0.067 0.000 1.110 8 F CA -1.287 56.813 58.000 0.165 0.000 1.087 8 F CB 0.758 39.880 39.000 0.203 0.000 1.235 8 F HN 0.082 nan 8.300 nan 0.000 0.470 9 V N 2.771 122.725 119.914 0.067 0.000 2.532 9 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 9 V C -0.022 175.933 176.094 -0.231 0.000 1.041 9 V CA -0.479 61.742 62.300 -0.132 0.000 0.926 9 V CB 2.001 33.718 31.823 -0.175 0.000 0.992 9 V HN 0.735 nan 8.190 nan 0.000 0.457 10 T N 2.962 117.316 114.554 -0.332 0.000 2.916 10 T HA 0.743 5.093 4.350 -0.000 0.000 0.298 10 T C -0.614 173.943 174.700 -0.239 0.000 1.031 10 T CA -0.417 61.541 62.100 -0.235 0.000 0.993 10 T CB 1.746 70.538 68.868 -0.128 0.000 1.045 10 T HN 0.977 nan 8.240 nan 0.000 0.454 11 A N 2.306 125.055 122.820 -0.118 0.000 2.457 11 A HA 0.746 5.065 4.320 -0.000 0.000 0.283 11 A C -0.902 176.731 177.584 0.081 0.000 1.166 11 A CA -0.715 51.350 52.037 0.048 0.000 0.740 11 A CB 1.151 20.202 19.000 0.084 0.000 1.181 11 A HN 0.764 nan 8.150 nan 0.000 0.446 12 V N 3.804 123.768 119.914 0.082 0.000 2.448 12 V HA 0.718 4.838 4.120 -0.000 0.000 0.295 12 V C 0.153 176.301 176.094 0.090 0.000 1.025 12 V CA 0.009 62.356 62.300 0.078 0.000 0.859 12 V CB 1.821 33.664 31.823 0.032 0.000 0.988 12 V HN 1.259 nan 8.190 nan 0.000 0.431 13 S N 7.494 123.261 115.700 0.111 0.000 2.513 13 S HA 0.625 5.094 4.470 -0.000 0.000 0.276 13 S C -0.214 174.425 174.600 0.065 0.000 1.254 13 S CA -0.801 57.462 58.200 0.105 0.000 1.053 13 S CB 0.802 64.091 63.200 0.150 0.000 0.958 13 S HN 0.979 nan 8.310 nan 0.000 0.491 14 R N 1.837 122.368 120.500 0.052 0.000 2.409 14 R HA 0.494 4.834 4.340 -0.000 0.000 0.313 14 R C -3.093 173.226 176.300 0.033 0.000 0.953 14 R CA -2.070 54.047 56.100 0.029 0.000 0.849 14 R CB 0.927 31.239 30.300 0.020 0.000 1.171 14 R HN 0.395 nan 8.270 nan 0.000 0.458 15 P HA -0.030 nan 4.420 nan 0.000 0.267 15 P C 0.748 178.061 177.300 0.021 0.000 1.209 15 P CA 1.214 64.332 63.100 0.030 0.000 0.763 15 P CB 1.250 32.966 31.700 0.026 0.000 0.816 16 G N 4.047 112.861 108.800 0.023 0.000 2.855 16 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.231 16 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.231 16 G C 0.923 175.832 174.900 0.015 0.000 1.242 16 G CA 0.443 45.554 45.100 0.017 0.000 0.789 16 G HN 0.524 nan 8.290 nan 0.000 0.517 17 L N 2.225 123.457 121.223 0.014 0.000 2.955 17 L HA 0.362 4.702 4.340 -0.000 0.000 0.260 17 L C 1.713 178.592 176.870 0.015 0.000 1.146 17 L CA 0.655 55.501 54.840 0.011 0.000 0.905 17 L CB -1.634 40.429 42.059 0.008 0.000 1.136 17 L HN 1.458 nan 8.230 nan 0.000 0.438 18 G N -0.672 108.139 108.800 0.020 0.000 2.582 18 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.222 18 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.222 18 G C -0.335 174.584 174.900 0.033 0.000 1.311 18 G CA -0.827 44.287 45.100 0.023 0.000 0.915 18 G HN 0.082 nan 8.290 nan 0.000 0.528 19 E N 0.750 120.973 120.200 0.037 0.000 2.451 19 E HA 0.320 4.670 4.350 -0.000 0.000 0.256 19 E C -1.895 174.742 176.600 0.062 0.000 1.294 19 E CA -0.563 55.866 56.400 0.049 0.000 1.005 19 E CB -0.057 29.674 29.700 0.052 0.000 0.990 19 E HN 0.261 nan 8.360 nan 0.000 0.505 20 P HA 0.155 nan 4.420 nan 0.000 0.276 20 P C -0.314 177.057 177.300 0.118 0.000 1.244 20 P CA -0.307 62.853 63.100 0.101 0.000 0.801 20 P CB 0.586 32.362 31.700 0.126 0.000 1.006 21 R N 2.166 122.730 120.500 0.106 0.000 2.265 21 R HA 0.322 4.661 4.340 -0.000 0.000 0.314 21 R C -1.377 175.020 176.300 0.162 0.000 1.053 21 R CA -0.346 55.812 56.100 0.097 0.000 0.931 21 R CB -0.394 29.930 30.300 0.039 0.000 1.024 21 R HN 0.532 nan 8.270 nan 0.000 0.457 22 Y N 4.091 124.422 120.300 0.051 0.000 2.425 22 Y HA 0.496 5.045 4.550 -0.000 0.000 0.344 22 Y C -0.949 175.012 175.900 0.102 0.000 0.969 22 Y CA -0.729 57.422 58.100 0.086 0.000 1.052 22 Y CB 1.585 40.156 38.460 0.185 0.000 1.215 22 Y HN 0.562 nan 8.280 nan 0.000 0.451 23 M N 4.306 123.460 119.600 -0.743 0.000 2.531 23 M HA 0.411 4.891 4.480 -0.000 0.000 0.286 23 M C -1.648 174.316 176.300 -0.560 0.000 1.232 23 M CA -0.610 54.400 55.300 -0.482 0.000 0.877 23 M CB 3.089 35.536 32.600 -0.255 0.000 1.726 23 M HN 0.652 nan 8.290 nan 0.000 0.463 24 E N 1.120 121.201 120.200 -0.198 0.000 2.272 24 E HA 0.699 5.049 4.350 -0.000 0.000 0.269 24 E C -1.711 174.889 176.600 0.000 0.000 0.877 24 E CA -0.770 55.623 56.400 -0.013 0.000 0.755 24 E CB 3.357 33.164 29.700 0.179 0.000 1.192 24 E HN 0.331 nan 8.360 nan 0.000 0.422 25 V N 1.829 121.808 119.914 0.109 0.000 2.612 25 V HA 0.519 4.638 4.120 -0.000 0.000 0.301 25 V C 0.030 176.073 176.094 -0.084 0.000 1.059 25 V CA -0.772 61.486 62.300 -0.069 0.000 0.886 25 V CB 1.969 33.724 31.823 -0.113 0.000 1.007 25 V HN 0.764 nan 8.190 nan 0.000 0.426 26 G N 3.111 111.713 108.800 -0.331 0.000 2.389 26 G HA2 0.653 4.612 3.960 -0.000 0.000 0.317 26 G HA3 0.653 4.612 3.960 -0.000 0.000 0.317 26 G C -1.643 173.086 174.900 -0.285 0.000 1.137 26 G CA -0.274 44.548 45.100 -0.463 0.000 0.870 26 G HN 0.499 nan 8.290 nan 0.000 0.496 27 Y N 0.130 120.503 120.300 0.121 0.000 2.406 27 Y HA 0.446 4.996 4.550 -0.000 0.000 0.340 27 Y C -0.217 175.727 175.900 0.074 0.000 0.975 27 Y CA -0.809 57.376 58.100 0.143 0.000 1.056 27 Y CB 2.808 41.253 38.460 -0.025 0.000 1.210 27 Y HN 0.338 nan 8.280 nan 0.000 0.448 28 V N 3.238 123.234 119.914 0.137 0.000 2.334 28 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 28 V C -0.657 175.521 176.094 0.141 0.000 1.016 28 V CA -0.978 61.328 62.300 0.010 0.000 0.832 28 V CB 1.012 32.735 31.823 -0.166 0.000 0.999 28 V HN 0.924 nan 8.190 nan 0.000 0.439 29 D N 4.071 124.572 120.400 0.168 0.000 2.708 29 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 29 D C 0.271 176.672 176.300 0.169 0.000 1.146 29 D CA 1.327 55.437 54.000 0.183 0.000 0.662 29 D CB -0.761 40.157 40.800 0.197 0.000 1.059 29 D HN 0.943 nan 8.370 nan 0.000 0.428 30 D N -2.785 117.718 120.400 0.172 0.000 3.070 30 D HA -0.150 4.489 4.640 -0.000 0.000 0.210 30 D C -0.297 176.171 176.300 0.280 0.000 1.103 30 D CA 1.628 55.704 54.000 0.126 0.000 0.980 30 D CB -1.518 39.310 40.800 0.047 0.000 1.100 30 D HN 0.406 nan 8.370 nan 0.000 0.423 31 T N 0.596 115.366 114.554 0.360 0.000 2.792 31 T HA 0.307 4.657 4.350 -0.000 0.000 0.280 31 T C -0.097 174.769 174.700 0.275 0.000 0.990 31 T CA -0.626 61.682 62.100 0.347 0.000 0.960 31 T CB 2.270 71.331 68.868 0.322 0.000 0.939 31 T HN 0.093 nan 8.240 nan 0.000 0.439 32 E N 2.494 122.743 120.200 0.080 0.000 2.366 32 E HA 0.122 4.471 4.350 -0.000 0.000 0.266 32 E C -0.048 176.531 176.600 -0.036 0.000 1.015 32 E CA -0.044 56.175 56.400 -0.300 0.000 0.906 32 E CB 0.293 29.772 29.700 -0.368 0.000 0.979 32 E HN 0.675 nan 8.360 nan 0.000 0.443 33 F N 3.883 123.641 119.950 -0.320 0.000 2.831 33 F HA 0.254 4.781 4.527 -0.000 0.000 0.334 33 F C -0.600 175.030 175.800 -0.283 0.000 1.071 33 F CA -0.298 57.499 58.000 -0.339 0.000 1.172 33 F CB 0.175 38.939 39.000 -0.393 0.000 1.054 33 F HN 0.133 nan 8.300 nan 0.000 0.572 34 V N -0.577 118.874 119.914 -0.771 0.000 3.178 34 V HA 0.756 4.875 4.120 -0.000 0.000 0.302 34 V C -1.129 174.690 176.094 -0.459 0.000 1.262 34 V CA -1.189 60.770 62.300 -0.568 0.000 1.030 34 V CB 1.952 33.432 31.823 -0.571 0.000 1.074 34 V HN 0.519 nan 8.190 nan 0.000 0.438 35 R N 1.908 122.153 120.500 -0.426 0.000 2.579 35 R HA 0.591 4.931 4.340 -0.000 0.000 0.260 35 R C -2.729 173.289 176.300 -0.470 0.000 1.103 35 R CA -0.518 55.333 56.100 -0.414 0.000 0.942 35 R CB 2.117 32.236 30.300 -0.302 0.000 1.251 35 R HN 1.022 nan 8.270 nan 0.000 0.450 36 F N 4.330 123.926 119.950 -0.590 0.000 2.460 36 F HA 0.444 4.971 4.527 -0.000 0.000 0.341 36 F C -1.293 174.380 175.800 -0.212 0.000 1.130 36 F CA -0.582 57.173 58.000 -0.408 0.000 0.962 36 F CB 1.530 40.314 39.000 -0.360 0.000 1.171 36 F HN 0.452 nan 8.300 nan 0.000 0.436 37 D N 3.511 123.411 120.400 -0.833 0.000 2.492 37 D HA 0.134 4.774 4.640 -0.000 0.000 0.248 37 D C 0.603 176.450 176.300 -0.755 0.000 1.101 37 D CA -0.072 53.577 54.000 -0.585 0.000 0.840 37 D CB 2.133 42.725 40.800 -0.347 0.000 1.209 37 D HN 0.607 nan 8.370 nan 0.000 0.524 38 S N 2.444 117.876 115.700 -0.447 0.000 2.595 38 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 38 S C 0.777 175.303 174.600 -0.123 0.000 0.974 38 S CA 0.596 58.678 58.200 -0.198 0.000 0.942 38 S CB 0.259 63.574 63.200 0.191 0.000 0.766 38 S HN 0.365 nan 8.310 nan 0.000 0.536 39 D N 2.053 122.359 120.400 -0.156 0.000 2.414 39 D HA 0.348 4.988 4.640 -0.000 0.000 0.237 39 D C 1.105 177.342 176.300 -0.106 0.000 0.975 39 D CA 0.830 54.771 54.000 -0.098 0.000 0.917 39 D CB -0.670 40.082 40.800 -0.079 0.000 1.061 39 D HN 0.519 nan 8.370 nan 0.000 0.480 40 A N 1.287 124.021 122.820 -0.143 0.000 2.561 40 A HA -0.008 4.312 4.320 -0.000 0.000 0.234 40 A C 0.476 177.997 177.584 -0.104 0.000 1.055 40 A CA 0.123 52.087 52.037 -0.121 0.000 0.756 40 A CB -0.131 18.781 19.000 -0.147 0.000 0.986 40 A HN 0.144 nan 8.150 nan 0.000 0.505 41 E N 1.621 121.778 120.200 -0.070 0.000 2.392 41 E HA 0.139 4.488 4.350 -0.000 0.000 0.264 41 E C 0.518 177.091 176.600 -0.045 0.000 1.024 41 E CA 0.537 56.909 56.400 -0.047 0.000 0.903 41 E CB 0.058 29.739 29.700 -0.032 0.000 0.963 41 E HN 0.804 nan 8.360 nan 0.000 0.432 42 N N 2.933 121.622 118.700 -0.019 0.000 2.806 42 N HA -0.094 4.645 4.740 -0.000 0.000 0.248 42 N C -2.384 173.125 175.510 -0.001 0.000 1.081 42 N CA -0.111 52.942 53.050 0.005 0.000 0.680 42 N CB -0.299 38.185 38.487 -0.004 0.000 0.941 42 N HN 0.337 nan 8.380 nan 0.000 0.554 43 P HA -0.007 nan 4.420 nan 0.000 0.257 43 P C -0.502 176.891 177.300 0.156 0.000 1.189 43 P CA 1.004 64.037 63.100 -0.111 0.000 0.780 43 P CB 0.358 31.985 31.700 -0.123 0.000 0.772 44 R N 2.287 122.849 120.500 0.104 0.000 2.831 44 R HA 0.383 4.723 4.340 -0.000 0.000 0.266 44 R C -0.809 175.754 176.300 0.438 0.000 1.051 44 R CA -0.977 55.340 56.100 0.361 0.000 0.943 44 R CB 1.070 31.485 30.300 0.192 0.000 1.228 44 R HN 0.285 nan 8.270 nan 0.000 0.467 45 Y N 1.873 122.414 120.300 0.403 0.000 2.452 45 Y HA 0.115 4.665 4.550 -0.000 0.000 0.348 45 Y C 0.091 176.158 175.900 0.279 0.000 0.985 45 Y CA 0.289 58.635 58.100 0.410 0.000 1.214 45 Y CB 0.736 39.473 38.460 0.461 0.000 1.136 45 Y HN 0.180 nan 8.280 nan 0.000 0.523 46 E N 6.945 127.175 120.200 0.050 0.000 2.191 46 E HA 0.332 4.682 4.350 -0.000 0.000 0.274 46 E C -2.666 173.834 176.600 -0.166 0.000 0.948 46 E CA -2.153 54.133 56.400 -0.190 0.000 0.802 46 E CB 1.398 30.972 29.700 -0.210 0.000 1.137 46 E HN 0.349 nan 8.360 nan 0.000 0.397 47 P HA 0.246 nan 4.420 nan 0.000 0.277 47 P C 0.063 177.237 177.300 -0.210 0.000 1.240 47 P CA -0.423 62.590 63.100 -0.146 0.000 0.798 47 P CB 1.113 32.709 31.700 -0.173 0.000 0.979 48 R N 0.312 120.677 120.500 -0.225 0.000 2.535 48 R HA 0.494 4.833 4.340 -0.000 0.000 0.323 48 R C -0.022 176.154 176.300 -0.206 0.000 0.979 48 R CA -0.293 55.682 56.100 -0.209 0.000 1.120 48 R CB 0.443 30.613 30.300 -0.216 0.000 1.306 48 R HN 0.546 nan 8.270 nan 0.000 0.540 49 A N 0.805 123.442 122.820 -0.306 0.000 2.429 49 A HA 0.395 4.715 4.320 -0.000 0.000 0.289 49 A C 0.836 178.194 177.584 -0.377 0.000 1.043 49 A CA -0.674 51.134 52.037 -0.381 0.000 0.722 49 A CB 1.567 20.143 19.000 -0.707 0.000 1.243 49 A HN 0.106 nan 8.150 nan 0.000 0.415 50 R N 2.428 122.845 120.500 -0.139 0.000 2.198 50 R HA -0.196 4.144 4.340 -0.000 0.000 0.258 50 R C 1.450 177.775 176.300 0.041 0.000 1.173 50 R CA 3.161 59.243 56.100 -0.031 0.000 0.991 50 R CB -0.284 30.041 30.300 0.042 0.000 0.879 50 R HN 0.952 nan 8.270 nan 0.000 0.460 51 W N -1.698 119.645 121.300 0.072 0.000 2.825 51 W HA 0.035 4.694 4.660 -0.000 0.000 0.243 51 W C 0.690 177.287 176.519 0.131 0.000 1.293 51 W CA -0.097 57.299 57.345 0.085 0.000 1.403 51 W CB -0.483 29.017 29.460 0.067 0.000 1.134 51 W HN 0.089 nan 8.180 nan 0.000 0.666 52 M N 1.358 120.867 119.600 -0.152 0.000 2.556 52 M HA 0.024 4.504 4.480 -0.000 0.000 0.245 52 M C 1.258 177.699 176.300 0.235 0.000 1.128 52 M CA 0.746 56.041 55.300 -0.009 0.000 1.069 52 M CB -0.618 31.894 32.600 -0.147 0.000 1.469 52 M HN 0.120 nan 8.290 nan 0.000 0.494 53 E N 0.191 120.486 120.200 0.159 0.000 2.478 53 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 53 E C 1.135 177.867 176.600 0.219 0.000 1.046 53 E CA 0.494 57.001 56.400 0.178 0.000 0.870 53 E CB -0.050 29.687 29.700 0.062 0.000 0.818 53 E HN 0.623 nan 8.360 nan 0.000 0.527 54 Q N 0.793 120.717 119.800 0.207 0.000 2.466 54 Q HA 0.015 4.355 4.340 -0.000 0.000 0.210 54 Q C -0.075 176.025 176.000 0.166 0.000 0.961 54 Q CA 0.380 56.287 55.803 0.173 0.000 0.953 54 Q CB 0.231 29.066 28.738 0.162 0.000 1.011 54 Q HN 0.112 nan 8.270 nan 0.000 0.516 55 E N 1.291 121.612 120.200 0.201 0.000 2.259 55 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 55 E C 0.307 177.055 176.600 0.246 0.000 1.027 55 E CA -0.168 56.271 56.400 0.066 0.000 0.838 55 E CB 1.105 30.526 29.700 -0.465 0.000 1.066 55 E HN 0.247 nan 8.360 nan 0.000 0.401 56 G N 3.735 112.643 108.800 0.181 0.000 2.720 56 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.237 56 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.237 56 G C -1.203 173.893 174.900 0.328 0.000 1.239 56 G CA -0.736 44.498 45.100 0.222 0.000 0.847 56 G HN 0.364 nan 8.290 nan 0.000 0.593 57 P HA -0.089 nan 4.420 nan 0.000 0.225 57 P C 1.087 178.578 177.300 0.318 0.000 1.148 57 P CA 1.122 64.450 63.100 0.380 0.000 0.779 57 P CB 0.352 32.187 31.700 0.225 0.000 0.780 58 E N -0.964 119.362 120.200 0.211 0.000 2.158 58 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 58 E C 1.998 178.646 176.600 0.080 0.000 0.982 58 E CA 0.324 56.804 56.400 0.133 0.000 0.823 58 E CB -0.451 29.311 29.700 0.104 0.000 0.766 58 E HN 0.154 nan 8.360 nan 0.000 0.468 59 Y N -0.336 119.900 120.300 -0.107 0.000 2.128 59 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 59 Y C 1.429 177.092 175.900 -0.395 0.000 1.154 59 Y CA 2.203 60.102 58.100 -0.336 0.000 1.149 59 Y CB -0.339 37.791 38.460 -0.550 0.000 0.976 59 Y HN 0.118 nan 8.280 nan 0.000 0.505 60 W N 0.626 122.076 121.300 0.251 0.000 2.467 60 W HA -0.006 4.653 4.660 -0.000 0.000 0.275 60 W C 2.125 178.665 176.519 0.036 0.000 1.239 60 W CA 1.032 58.468 57.345 0.152 0.000 1.266 60 W CB -0.411 29.180 29.460 0.218 0.000 1.112 60 W HN 0.098 nan 8.180 nan 0.000 0.576 61 E N 0.701 121.021 120.200 0.200 0.000 2.028 61 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 61 E C 2.182 178.774 176.600 -0.014 0.000 0.988 61 E CA 1.181 57.645 56.400 0.106 0.000 0.799 61 E CB -0.273 29.476 29.700 0.082 0.000 0.755 61 E HN 0.244 nan 8.360 nan 0.000 0.447 62 R N 0.801 121.239 120.500 -0.103 0.000 2.080 62 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 62 R C 2.249 178.355 176.300 -0.324 0.000 1.137 62 R CA 1.198 57.175 56.100 -0.204 0.000 0.943 62 R CB -0.214 29.940 30.300 -0.244 0.000 0.846 62 R HN 0.099 nan 8.270 nan 0.000 0.431 63 E N 0.102 120.001 120.200 -0.501 0.000 2.118 63 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 63 E C 2.013 178.313 176.600 -0.500 0.000 0.992 63 E CA 1.488 57.439 56.400 -0.749 0.000 0.804 63 E CB -0.370 28.588 29.700 -1.236 0.000 0.741 63 E HN 0.334 nan 8.360 nan 0.000 0.458 64 T N 1.028 115.492 114.554 -0.149 0.000 2.777 64 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 64 T C 1.926 176.562 174.700 -0.107 0.000 1.040 64 T CA 1.526 63.641 62.100 0.026 0.000 1.141 64 T CB -0.134 68.855 68.868 0.202 0.000 0.868 64 T HN 0.118 nan 8.240 nan 0.000 0.444 65 Q N 1.672 121.409 119.800 -0.104 0.000 2.084 65 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 65 Q C 2.208 178.112 176.000 -0.159 0.000 0.978 65 Q CA 1.697 57.438 55.803 -0.104 0.000 0.844 65 Q CB -0.218 28.466 28.738 -0.089 0.000 0.898 65 Q HN 0.426 nan 8.270 nan 0.000 0.426 66 K N -0.703 119.568 120.400 -0.216 0.000 2.057 66 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 66 K C 1.904 178.369 176.600 -0.226 0.000 1.049 66 K CA 1.221 57.373 56.287 -0.226 0.000 0.931 66 K CB -0.319 32.011 32.500 -0.283 0.000 0.714 66 K HN 0.290 nan 8.250 nan 0.000 0.440 67 A N 1.651 124.296 122.820 -0.292 0.000 1.902 67 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 67 A C 1.905 179.266 177.584 -0.370 0.000 1.181 67 A CA 1.658 53.492 52.037 -0.339 0.000 0.623 67 A CB -0.348 18.213 19.000 -0.731 0.000 0.818 67 A HN 0.337 nan 8.150 nan 0.000 0.443 68 K N -0.685 119.513 120.400 -0.336 0.000 2.280 68 K HA -0.073 4.246 4.320 -0.000 0.000 0.202 68 K C 1.968 178.471 176.600 -0.161 0.000 1.047 68 K CA 0.866 57.046 56.287 -0.178 0.000 0.942 68 K CB -0.270 32.187 32.500 -0.071 0.000 0.739 68 K HN 0.494 nan 8.250 nan 0.000 0.457 69 G N 1.216 109.914 108.800 -0.170 0.000 2.395 69 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 69 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 69 G C 1.279 176.066 174.900 -0.188 0.000 1.177 69 G CA 0.250 45.258 45.100 -0.153 0.000 0.794 69 G HN 0.160 nan 8.290 nan 0.000 0.532 70 N N 0.765 119.351 118.700 -0.190 0.000 2.094 70 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 70 N C 2.022 177.348 175.510 -0.308 0.000 1.023 70 N CA 1.364 54.312 53.050 -0.169 0.000 0.857 70 N CB -0.361 38.163 38.487 0.061 0.000 1.013 70 N HN 0.639 nan 8.380 nan 0.000 0.426 71 E N 1.027 120.900 120.200 -0.546 0.000 2.085 71 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 71 E C 1.569 178.008 176.600 -0.270 0.000 0.994 71 E CA 1.118 57.087 56.400 -0.718 0.000 0.801 71 E CB 0.028 29.434 29.700 -0.489 0.000 0.743 71 E HN 0.473 nan 8.360 nan 0.000 0.453 72 Q N 0.067 119.753 119.800 -0.189 0.000 2.124 72 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 72 Q C 2.381 178.302 176.000 -0.132 0.000 0.977 72 Q CA 1.292 57.025 55.803 -0.117 0.000 0.850 72 Q CB -0.172 28.506 28.738 -0.101 0.000 0.901 72 Q HN 0.155 nan 8.270 nan 0.000 0.429 73 S N 0.122 115.697 115.700 -0.209 0.000 2.370 73 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 73 S C 1.486 175.893 174.600 -0.321 0.000 1.033 73 S CA 1.113 59.134 58.200 -0.299 0.000 1.011 73 S CB -0.123 62.812 63.200 -0.441 0.000 0.852 73 S HN 0.330 nan 8.310 nan 0.000 0.457 74 F N 1.506 121.409 119.950 -0.079 0.000 2.456 74 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 74 F C 2.424 178.219 175.800 -0.008 0.000 1.104 74 F CA 0.382 58.381 58.000 -0.001 0.000 1.435 74 F CB -0.217 38.831 39.000 0.080 0.000 1.078 74 F HN 0.076 nan 8.300 nan 0.000 0.546 75 R N -0.248 120.311 120.500 0.098 0.000 2.092 75 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 75 R C 2.130 178.440 176.300 0.016 0.000 1.119 75 R CA 1.300 57.438 56.100 0.063 0.000 0.970 75 R CB -0.719 29.597 30.300 0.026 0.000 0.864 75 R HN 0.192 nan 8.270 nan 0.000 0.440 76 V N 1.535 121.433 119.914 -0.028 0.000 2.270 76 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 76 V C 1.626 177.667 176.094 -0.089 0.000 1.043 76 V CA 1.927 64.188 62.300 -0.066 0.000 1.014 76 V CB -0.465 31.304 31.823 -0.090 0.000 0.645 76 V HN 0.205 nan 8.190 nan 0.000 0.447 77 D N 0.222 120.574 120.400 -0.080 0.000 2.149 77 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 77 D C 2.136 178.358 176.300 -0.130 0.000 1.001 77 D CA 1.362 55.301 54.000 -0.102 0.000 0.849 77 D CB -0.363 40.452 40.800 0.024 0.000 0.939 77 D HN 0.322 nan 8.370 nan 0.000 0.449 78 L N 0.187 121.400 121.223 -0.017 0.000 1.970 78 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 78 L C 2.713 179.525 176.870 -0.097 0.000 1.071 78 L CA 1.299 56.129 54.840 -0.017 0.000 0.751 78 L CB -0.275 41.837 42.059 0.089 0.000 0.889 78 L HN -0.023 nan 8.230 nan 0.000 0.432 79 R N -0.771 119.682 120.500 -0.078 0.000 2.083 79 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 79 R C 2.265 178.451 176.300 -0.189 0.000 1.137 79 R CA 2.093 58.134 56.100 -0.097 0.000 0.951 79 R CB -0.563 29.695 30.300 -0.069 0.000 0.851 79 R HN 0.401 nan 8.270 nan 0.000 0.434 80 T N 1.620 116.014 114.554 -0.266 0.000 2.635 80 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 80 T C 1.850 176.129 174.700 -0.702 0.000 1.040 80 T CA 1.360 63.186 62.100 -0.456 0.000 1.156 80 T CB -0.262 68.307 68.868 -0.499 0.000 0.863 80 T HN 0.165 nan 8.240 nan 0.000 0.430 81 L N 0.402 121.225 121.223 -0.666 0.000 2.131 81 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 81 L C 2.523 179.237 176.870 -0.259 0.000 1.092 81 L CA 0.946 55.413 54.840 -0.622 0.000 0.759 81 L CB -0.622 40.920 42.059 -0.862 0.000 0.903 81 L HN 0.269 nan 8.230 nan 0.000 0.435 82 L N -0.442 120.655 121.223 -0.211 0.000 2.187 82 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 82 L C 2.470 179.311 176.870 -0.048 0.000 1.100 82 L CA 1.240 56.023 54.840 -0.094 0.000 0.765 82 L CB -0.817 41.195 42.059 -0.078 0.000 0.904 82 L HN 0.347 nan 8.230 nan 0.000 0.437 83 G N -1.386 107.337 108.800 -0.129 0.000 2.404 83 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.213 83 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.213 83 G C 1.224 176.156 174.900 0.052 0.000 1.189 83 G CA 0.135 45.202 45.100 -0.054 0.000 0.796 83 G HN 0.157 nan 8.290 nan 0.000 0.532 84 Y N 0.292 120.496 120.300 -0.159 0.000 2.165 84 Y HA -0.086 4.463 4.550 -0.000 0.000 0.286 84 Y C 2.437 178.152 175.900 -0.307 0.000 1.155 84 Y CA 0.297 58.222 58.100 -0.291 0.000 1.164 84 Y CB -1.086 37.081 38.460 -0.489 0.000 0.978 84 Y HN 0.290 nan 8.280 nan 0.000 0.513 85 Y N -0.385 120.019 120.300 0.174 0.000 2.511 85 Y HA 0.073 4.623 4.550 -0.000 0.000 0.279 85 Y C 0.838 176.787 175.900 0.082 0.000 1.157 85 Y CA 0.039 58.219 58.100 0.132 0.000 1.300 85 Y CB -0.485 38.081 38.460 0.176 0.000 1.052 85 Y HN 0.115 nan 8.280 nan 0.000 0.529 86 N N 1.859 120.658 118.700 0.164 0.000 2.610 86 N HA -0.226 4.514 4.740 -0.000 0.000 0.271 86 N C -1.374 174.204 175.510 0.114 0.000 1.146 86 N CA 0.510 53.624 53.050 0.107 0.000 0.711 86 N CB -0.970 37.569 38.487 0.086 0.000 0.883 86 N HN 0.506 nan 8.380 nan 0.000 0.548 87 Q N 0.340 120.198 119.800 0.097 0.000 2.330 87 Q HA 0.414 4.753 4.340 -0.000 0.000 0.269 87 Q C 0.069 176.115 176.000 0.076 0.000 1.022 87 Q CA -0.770 55.087 55.803 0.090 0.000 0.796 87 Q CB 1.466 30.238 28.738 0.058 0.000 1.271 87 Q HN 0.566 nan 8.270 nan 0.000 0.450 88 S N 1.519 117.273 115.700 0.089 0.000 2.571 88 S HA -0.075 4.395 4.470 -0.000 0.000 0.298 88 S C 0.608 175.263 174.600 0.092 0.000 1.280 88 S CA -0.015 58.232 58.200 0.078 0.000 1.052 88 S CB 0.599 63.842 63.200 0.073 0.000 0.799 88 S HN 0.662 nan 8.310 nan 0.000 0.501 89 K N 2.161 122.601 120.400 0.066 0.000 2.574 89 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 89 K C 1.821 178.469 176.600 0.080 0.000 1.035 89 K CA 0.646 56.974 56.287 0.067 0.000 0.982 89 K CB -0.565 31.961 32.500 0.042 0.000 0.795 89 K HN 0.855 nan 8.250 nan 0.000 0.491 90 G N 0.708 109.559 108.800 0.084 0.000 2.545 90 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.212 90 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.212 90 G C 0.844 175.789 174.900 0.074 0.000 1.144 90 G CA 0.192 45.332 45.100 0.068 0.000 0.813 90 G HN 0.350 nan 8.290 nan 0.000 0.531 91 G N -0.165 108.706 108.800 0.119 0.000 2.597 91 G HA2 0.328 4.288 3.960 -0.000 0.000 0.283 91 G HA3 0.328 4.288 3.960 -0.000 0.000 0.283 91 G C -0.233 174.662 174.900 -0.008 0.000 1.319 91 G CA 0.488 45.617 45.100 0.047 0.000 1.054 91 G HN 0.367 nan 8.290 nan 0.000 0.583 92 S N -0.828 114.719 115.700 -0.254 0.000 2.647 92 S HA 0.547 5.017 4.470 -0.000 0.000 0.300 92 S C -0.861 173.472 174.600 -0.445 0.000 1.129 92 S CA -0.759 57.334 58.200 -0.179 0.000 1.029 92 S CB 0.367 63.492 63.200 -0.125 0.000 1.007 92 S HN 0.583 nan 8.310 nan 0.000 0.484 93 H N 1.510 120.605 119.070 0.041 0.000 2.855 93 H HA 0.575 5.131 4.556 -0.000 0.000 0.363 93 H C -0.695 174.672 175.328 0.066 0.000 1.185 93 H CA -0.652 55.416 56.048 0.033 0.000 1.174 93 H CB 2.108 31.962 29.762 0.154 0.000 1.857 93 H HN 0.454 nan 8.280 nan 0.000 0.565 94 T N 2.109 116.762 114.554 0.165 0.000 2.881 94 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 94 T C 0.082 174.921 174.700 0.231 0.000 1.000 94 T CA -0.586 61.596 62.100 0.137 0.000 0.978 94 T CB 1.051 69.936 68.868 0.029 0.000 0.997 94 T HN 0.285 nan 8.240 nan 0.000 0.443 95 I N 2.931 123.618 120.570 0.195 0.000 2.433 95 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 95 I C -0.214 175.922 176.117 0.031 0.000 1.001 95 I CA -0.809 60.609 61.300 0.196 0.000 1.119 95 I CB 1.991 40.129 38.000 0.230 0.000 1.289 95 I HN 0.442 nan 8.210 nan 0.000 0.438 96 Q N 4.438 124.257 119.800 0.033 0.000 2.421 96 Q HA 0.780 5.120 4.340 -0.000 0.000 0.280 96 Q C -1.510 174.413 176.000 -0.129 0.000 1.085 96 Q CA -0.822 54.936 55.803 -0.075 0.000 0.807 96 Q CB 3.668 32.383 28.738 -0.038 0.000 1.405 96 Q HN 0.406 nan 8.270 nan 0.000 0.419 97 V N 1.397 121.175 119.914 -0.227 0.000 3.007 97 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 97 V C -0.927 175.014 176.094 -0.255 0.000 1.120 97 V CA -0.751 61.369 62.300 -0.301 0.000 0.980 97 V CB 2.353 33.920 31.823 -0.427 0.000 1.033 97 V HN 0.673 nan 8.190 nan 0.000 0.429 98 I N 2.127 122.566 120.570 -0.218 0.000 2.476 98 I HA 0.452 4.622 4.170 -0.000 0.000 0.281 98 I C -0.502 175.626 176.117 0.019 0.000 1.040 98 I CA -0.009 61.131 61.300 -0.266 0.000 1.094 98 I CB 1.803 39.514 38.000 -0.481 0.000 1.219 98 I HN 0.618 nan 8.210 nan 0.000 0.450 99 S N 3.901 119.702 115.700 0.169 0.000 2.502 99 S HA 0.963 5.433 4.470 -0.000 0.000 0.304 99 S C -0.198 174.693 174.600 0.485 0.000 1.097 99 S CA -0.207 58.168 58.200 0.291 0.000 1.045 99 S CB 1.779 65.088 63.200 0.182 0.000 1.019 99 S HN 0.931 nan 8.310 nan 0.000 0.481 100 G N 1.451 110.584 108.800 0.556 0.000 2.336 100 G HA2 0.463 4.423 3.960 -0.000 0.000 0.286 100 G HA3 0.463 4.423 3.960 -0.000 0.000 0.286 100 G C -1.057 174.177 174.900 0.557 0.000 1.269 100 G CA 0.075 45.557 45.100 0.638 0.000 0.873 100 G HN 1.575 nan 8.290 nan 0.000 0.494 101 c N -1.540 117.342 118.600 0.469 0.000 3.173 101 c HA 0.915 5.485 4.570 -0.000 0.000 0.310 101 c C -0.852 173.394 174.090 0.259 0.000 1.306 101 c CA -0.900 55.583 56.329 0.256 0.000 1.426 101 c CB 1.370 43.988 42.510 0.181 0.000 1.800 101 c HN 1.161 nan 8.230 nan 0.000 0.470 102 E N 1.040 121.310 120.200 0.118 0.000 2.241 102 E HA 0.660 5.010 4.350 -0.000 0.000 0.263 102 E C -1.062 175.577 176.600 0.064 0.000 0.882 102 E CA -0.537 55.948 56.400 0.141 0.000 0.769 102 E CB 2.033 31.821 29.700 0.146 0.000 1.185 102 E HN 1.108 nan 8.360 nan 0.000 0.415 103 V N 1.500 121.462 119.914 0.080 0.000 2.604 103 V HA 0.837 4.956 4.120 -0.000 0.000 0.305 103 V C 0.632 176.741 176.094 0.025 0.000 1.043 103 V CA -0.425 61.902 62.300 0.045 0.000 0.888 103 V CB 1.318 33.174 31.823 0.055 0.000 0.995 103 V HN 0.684 nan 8.190 nan 0.000 0.429 104 G N 2.225 111.025 108.800 -0.000 0.000 2.611 104 G HA2 0.350 4.310 3.960 -0.000 0.000 0.273 104 G HA3 0.350 4.310 3.960 -0.000 0.000 0.273 104 G C 1.005 175.892 174.900 -0.022 0.000 1.305 104 G CA 0.097 45.182 45.100 -0.025 0.000 1.010 104 G HN 1.491 nan 8.290 nan 0.000 0.509 105 S N -0.860 114.815 115.700 -0.041 0.000 2.515 105 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 105 S C 1.254 175.851 174.600 -0.005 0.000 0.987 105 S CA 1.296 59.483 58.200 -0.023 0.000 0.936 105 S CB -0.009 63.168 63.200 -0.039 0.000 0.766 105 S HN 0.679 nan 8.310 nan 0.000 0.528 106 D N 0.221 120.616 120.400 -0.009 0.000 2.349 106 D HA 0.222 4.861 4.640 -0.000 0.000 0.214 106 D C 1.413 177.711 176.300 -0.003 0.000 1.063 106 D CA 0.545 54.541 54.000 -0.007 0.000 0.847 106 D CB -0.514 40.280 40.800 -0.011 0.000 0.933 106 D HN 0.511 nan 8.370 nan 0.000 0.513 107 G N 1.020 109.822 108.800 0.003 0.000 2.179 107 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 107 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 107 G C 0.391 175.292 174.900 0.002 0.000 0.977 107 G CA 0.166 45.270 45.100 0.006 0.000 0.641 107 G HN 0.564 nan 8.290 nan 0.000 0.533 108 R N -0.138 120.361 120.500 -0.002 0.000 2.539 108 R HA 0.509 4.849 4.340 -0.000 0.000 0.275 108 R C 0.346 176.643 176.300 -0.005 0.000 1.077 108 R CA -0.742 55.355 56.100 -0.006 0.000 1.097 108 R CB 0.281 30.575 30.300 -0.010 0.000 1.018 108 R HN 0.262 nan 8.270 nan 0.000 0.483 109 L N 6.167 127.385 121.223 -0.008 0.000 2.454 109 L HA 0.078 4.418 4.340 -0.000 0.000 0.284 109 L C 0.651 177.505 176.870 -0.027 0.000 1.139 109 L CA 0.492 55.325 54.840 -0.012 0.000 0.911 109 L CB 0.330 42.380 42.059 -0.014 0.000 1.262 109 L HN 0.807 nan 8.230 nan 0.000 0.453 110 L N 2.762 123.969 121.223 -0.027 0.000 2.027 110 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 110 L C 0.921 177.743 176.870 -0.080 0.000 1.074 110 L CA 0.956 55.773 54.840 -0.039 0.000 0.745 110 L CB -0.201 41.845 42.059 -0.022 0.000 0.898 110 L HN 0.646 nan 8.230 nan 0.000 0.433 111 R N -0.931 119.488 120.500 -0.134 0.000 2.594 111 R HA 0.499 4.838 4.340 -0.000 0.000 0.265 111 R C -1.069 175.001 176.300 -0.384 0.000 1.070 111 R CA -0.106 55.822 56.100 -0.286 0.000 0.909 111 R CB 1.824 31.885 30.300 -0.398 0.000 1.243 111 R HN -0.016 nan 8.270 nan 0.000 0.455 112 G N 2.740 111.325 108.800 -0.359 0.000 2.544 112 G HA2 0.523 4.483 3.960 -0.000 0.000 0.313 112 G HA3 0.523 4.483 3.960 -0.000 0.000 0.313 112 G C -1.583 173.195 174.900 -0.203 0.000 1.316 112 G CA -0.336 44.643 45.100 -0.201 0.000 0.944 112 G HN 0.381 nan 8.290 nan 0.000 0.489 113 Y N 0.673 121.071 120.300 0.163 0.000 2.360 113 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 113 Y C 0.415 176.424 175.900 0.182 0.000 1.039 113 Y CA -0.877 57.316 58.100 0.154 0.000 1.109 113 Y CB 2.678 41.222 38.460 0.141 0.000 1.201 113 Y HN 0.451 nan 8.280 nan 0.000 0.458 114 Q N 2.990 123.010 119.800 0.367 0.000 3.345 114 Q HA 0.296 4.635 4.340 -0.000 0.000 0.204 114 Q C -1.883 174.397 176.000 0.467 0.000 0.847 114 Q CA -0.346 55.688 55.803 0.386 0.000 0.780 114 Q CB 0.794 29.798 28.738 0.443 0.000 1.426 114 Q HN 0.745 nan 8.270 nan 0.000 0.460 115 Q N 1.846 121.844 119.800 0.329 0.000 2.353 115 Q HA 0.554 4.894 4.340 -0.000 0.000 0.268 115 Q C -1.163 175.000 176.000 0.272 0.000 1.045 115 Q CA -0.802 55.203 55.803 0.337 0.000 0.811 115 Q CB 2.262 31.115 28.738 0.192 0.000 1.305 115 Q HN 0.446 nan 8.270 nan 0.000 0.447 116 Y N 0.233 120.707 120.300 0.290 0.000 2.509 116 Y HA 0.750 5.300 4.550 -0.000 0.000 0.341 116 Y C -0.390 175.665 175.900 0.258 0.000 1.038 116 Y CA -0.782 57.482 58.100 0.273 0.000 1.089 116 Y CB 2.315 40.976 38.460 0.335 0.000 1.241 116 Y HN 0.694 nan 8.280 nan 0.000 0.468 117 A N 2.147 125.182 122.820 0.358 0.000 2.427 117 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 117 A C -2.466 175.304 177.584 0.311 0.000 1.036 117 A CA -0.597 51.620 52.037 0.300 0.000 0.701 117 A CB 0.869 19.968 19.000 0.165 0.000 1.250 117 A HN 0.575 nan 8.150 nan 0.000 0.412 118 Y N 1.832 122.226 120.300 0.157 0.000 2.335 118 Y HA 0.447 4.996 4.550 -0.000 0.000 0.338 118 Y C 0.117 176.044 175.900 0.045 0.000 0.977 118 Y CA -0.818 57.326 58.100 0.073 0.000 1.114 118 Y CB 0.962 39.462 38.460 0.066 0.000 1.182 118 Y HN 0.898 nan 8.280 nan 0.000 0.463 119 D N 4.432 124.631 120.400 -0.336 0.000 2.751 119 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 119 D C 1.170 177.372 176.300 -0.163 0.000 1.149 119 D CA 1.968 55.751 54.000 -0.362 0.000 0.682 119 D CB -1.135 39.286 40.800 -0.633 0.000 1.068 119 D HN 1.202 nan 8.370 nan 0.000 0.429 120 G N -2.224 106.541 108.800 -0.058 0.000 2.195 120 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.246 120 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.246 120 G C 0.515 175.420 174.900 0.008 0.000 0.984 120 G CA 0.320 45.406 45.100 -0.022 0.000 0.633 120 G HN 0.596 nan 8.290 nan 0.000 0.525 121 C N 1.134 120.451 119.300 0.028 0.000 2.529 121 C HA 0.653 5.113 4.460 -0.000 0.000 0.329 121 C C 0.238 175.318 174.990 0.151 0.000 1.194 121 C CA -1.017 58.042 59.018 0.068 0.000 1.779 121 C CB 1.415 29.183 27.740 0.046 0.000 2.322 121 C HN 0.473 nan 8.230 nan 0.000 0.500 122 D N 0.269 120.754 120.400 0.143 0.000 2.506 122 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 122 D C -0.070 176.391 176.300 0.268 0.000 1.143 122 D CA 0.621 54.735 54.000 0.189 0.000 0.871 122 D CB 0.378 41.258 40.800 0.134 0.000 1.190 122 D HN 0.696 nan 8.370 nan 0.000 0.459 123 Y N 1.594 122.000 120.300 0.175 0.000 2.921 123 Y HA 0.421 4.971 4.550 -0.000 0.000 0.246 123 Y C -0.115 175.842 175.900 0.094 0.000 1.030 123 Y CA -0.094 58.106 58.100 0.166 0.000 1.338 123 Y CB 0.798 39.388 38.460 0.215 0.000 1.493 123 Y HN 0.413 nan 8.280 nan 0.000 0.452 124 I N 0.789 121.513 120.570 0.257 0.000 2.753 124 I HA 0.610 4.780 4.170 -0.000 0.000 0.291 124 I C -1.936 174.427 176.117 0.410 0.000 1.425 124 I CA -0.708 60.682 61.300 0.151 0.000 1.039 124 I CB 1.842 39.767 38.000 -0.125 0.000 1.349 124 I HN 0.200 nan 8.210 nan 0.000 0.430 125 A N 5.854 128.941 122.820 0.445 0.000 2.587 125 A HA 0.740 5.060 4.320 -0.000 0.000 0.293 125 A C -1.993 175.907 177.584 0.528 0.000 1.087 125 A CA -0.569 51.785 52.037 0.529 0.000 0.692 125 A CB 1.808 21.014 19.000 0.344 0.000 1.291 125 A HN 0.658 nan 8.150 nan 0.000 0.407 126 L N 1.416 122.853 121.223 0.357 0.000 2.331 126 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 126 L C 0.343 177.173 176.870 -0.068 0.000 1.106 126 L CA 0.135 54.888 54.840 -0.146 0.000 0.824 126 L CB 0.227 42.074 42.059 -0.354 0.000 1.142 126 L HN 0.793 nan 8.230 nan 0.000 0.443 127 N N 2.982 121.599 118.700 -0.140 0.000 2.317 127 N HA 0.052 4.792 4.740 -0.000 0.000 0.245 127 N C 0.309 175.770 175.510 -0.082 0.000 1.294 127 N CA -0.524 52.488 53.050 -0.064 0.000 0.924 127 N CB 0.488 38.942 38.487 -0.055 0.000 1.186 127 N HN 0.643 nan 8.380 nan 0.000 0.495 128 E N 0.604 120.775 120.200 -0.047 0.000 2.338 128 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 128 E C 0.352 176.913 176.600 -0.064 0.000 1.007 128 E CA 0.877 57.245 56.400 -0.053 0.000 0.849 128 E CB -0.202 29.480 29.700 -0.031 0.000 0.774 128 E HN 0.591 nan 8.360 nan 0.000 0.506 129 D N 0.262 120.620 120.400 -0.070 0.000 2.340 129 D HA -0.070 4.570 4.640 -0.000 0.000 0.220 129 D C 1.095 177.342 176.300 -0.088 0.000 1.039 129 D CA -0.069 53.892 54.000 -0.066 0.000 0.866 129 D CB -0.405 40.363 40.800 -0.053 0.000 0.913 129 D HN 0.076 nan 8.370 nan 0.000 0.523 130 L N -1.282 119.865 121.223 -0.126 0.000 4.137 130 L HA -0.321 4.018 4.340 -0.000 0.000 0.421 130 L C 1.220 177.988 176.870 -0.171 0.000 1.162 130 L CA 0.872 55.619 54.840 -0.155 0.000 0.978 130 L CB -1.316 40.690 42.059 -0.089 0.000 1.957 130 L HN 0.198 nan 8.230 nan 0.000 0.978 131 K N -1.059 119.233 120.400 -0.180 0.000 2.462 131 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 131 K C 0.914 177.405 176.600 -0.181 0.000 1.268 131 K CA 1.070 57.274 56.287 -0.138 0.000 0.933 131 K CB 1.028 33.489 32.500 -0.065 0.000 1.162 131 K HN 0.493 nan 8.250 nan 0.000 0.527 132 T N -1.796 112.621 114.554 -0.228 0.000 2.926 132 T HA 0.540 4.890 4.350 -0.000 0.000 0.289 132 T C -0.920 173.587 174.700 -0.321 0.000 1.054 132 T CA -0.871 61.126 62.100 -0.172 0.000 1.015 132 T CB 1.290 70.146 68.868 -0.021 0.000 1.167 132 T HN 0.050 nan 8.240 nan 0.000 0.526 133 W N -0.142 121.214 121.300 0.095 0.000 2.647 133 W HA 0.620 5.279 4.660 -0.000 0.000 0.353 133 W C -0.314 176.231 176.519 0.043 0.000 1.080 133 W CA -0.728 56.676 57.345 0.098 0.000 1.208 133 W CB 1.839 31.372 29.460 0.121 0.000 1.396 133 W HN 0.584 nan 8.180 nan 0.000 0.573 134 T N 2.091 116.821 114.554 0.293 0.000 2.815 134 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 134 T C -0.357 174.389 174.700 0.077 0.000 1.000 134 T CA -0.491 61.695 62.100 0.143 0.000 0.958 134 T CB 0.737 69.673 68.868 0.113 0.000 0.944 134 T HN 0.501 nan 8.240 nan 0.000 0.442 135 A N 2.217 125.022 122.820 -0.025 0.000 2.331 135 A HA 0.729 5.049 4.320 -0.000 0.000 0.283 135 A C 1.360 178.875 177.584 -0.115 0.000 1.142 135 A CA -0.366 51.577 52.037 -0.156 0.000 0.812 135 A CB 0.375 19.225 19.000 -0.250 0.000 1.074 135 A HN 0.977 nan 8.150 nan 0.000 0.497 136 A N 2.000 124.735 122.820 -0.142 0.000 1.975 136 A HA 0.309 4.628 4.320 -0.000 0.000 0.215 136 A C 0.707 178.263 177.584 -0.046 0.000 1.170 136 A CA 1.634 53.641 52.037 -0.050 0.000 0.656 136 A CB -0.269 18.739 19.000 0.013 0.000 0.821 136 A HN 0.926 nan 8.150 nan 0.000 0.449 137 D N -4.106 116.232 120.400 -0.103 0.000 2.812 137 D HA 0.316 4.956 4.640 -0.000 0.000 0.318 137 D C 0.589 176.811 176.300 -0.130 0.000 1.234 137 D CA -0.663 53.306 54.000 -0.051 0.000 0.989 137 D CB -0.208 40.637 40.800 0.075 0.000 1.442 137 D HN -0.175 nan 8.370 nan 0.000 0.537 138 M N 0.148 119.692 119.600 -0.093 0.000 2.117 138 M HA 0.034 4.514 4.480 -0.000 0.000 0.262 138 M C 2.098 178.232 176.300 -0.277 0.000 1.065 138 M CA 1.973 57.179 55.300 -0.156 0.000 1.114 138 M CB -1.743 30.794 32.600 -0.105 0.000 1.361 138 M HN 0.681 nan 8.290 nan 0.000 0.408 139 A N 0.501 123.141 122.820 -0.299 0.000 1.873 139 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 139 A C 2.376 179.644 177.584 -0.528 0.000 1.193 139 A CA 2.544 54.296 52.037 -0.475 0.000 0.629 139 A CB -1.205 17.436 19.000 -0.598 0.000 0.826 139 A HN 0.502 nan 8.150 nan 0.000 0.447 140 A N -0.897 121.549 122.820 -0.623 0.000 2.186 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 140 A C 2.017 179.204 177.584 -0.660 0.000 1.159 140 A CA 1.376 52.856 52.037 -0.928 0.000 0.680 140 A CB -0.594 17.758 19.000 -1.079 0.000 0.787 140 A HN 0.514 nan 8.150 nan 0.000 0.467 141 L N -0.980 119.904 121.223 -0.565 0.000 2.240 141 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 141 L C 2.254 178.658 176.870 -0.777 0.000 1.106 141 L CA 0.656 55.096 54.840 -0.665 0.000 0.793 141 L CB -0.301 41.444 42.059 -0.523 0.000 0.927 141 L HN 0.409 nan 8.230 nan 0.000 0.446 142 I N -0.758 119.451 120.570 -0.601 0.000 2.202 142 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 142 I C 2.443 178.299 176.117 -0.435 0.000 1.091 142 I CA 1.448 62.450 61.300 -0.498 0.000 1.368 142 I CB -0.520 37.019 38.000 -0.767 0.000 1.058 142 I HN 0.182 nan 8.210 nan 0.000 0.410 143 T N 0.532 114.776 114.554 -0.516 0.000 2.737 143 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 143 T C 1.896 176.080 174.700 -0.859 0.000 1.038 143 T CA 1.663 63.345 62.100 -0.696 0.000 1.144 143 T CB -0.197 68.203 68.868 -0.780 0.000 0.866 143 T HN 0.258 nan 8.240 nan 0.000 0.434 144 K N 0.498 120.464 120.400 -0.723 0.000 2.044 144 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 144 K C 2.011 178.474 176.600 -0.228 0.000 1.049 144 K CA 1.797 57.774 56.287 -0.517 0.000 0.927 144 K CB -0.283 31.978 32.500 -0.398 0.000 0.713 144 K HN 0.595 nan 8.250 nan 0.000 0.443 145 H N -0.348 118.608 119.070 -0.190 0.000 2.389 145 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 145 H C 1.919 177.216 175.328 -0.051 0.000 1.081 145 H CA 1.180 57.172 56.048 -0.092 0.000 1.345 145 H CB 0.214 29.913 29.762 -0.106 0.000 1.393 145 H HN 0.192 nan 8.280 nan 0.000 0.520 146 K N 0.200 120.615 120.400 0.025 0.000 2.025 146 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 146 K C 1.751 178.471 176.600 0.200 0.000 1.049 146 K CA 1.162 57.496 56.287 0.077 0.000 0.933 146 K CB -0.100 32.428 32.500 0.048 0.000 0.714 146 K HN 0.330 nan 8.250 nan 0.000 0.438 147 W N 2.126 123.323 121.300 -0.173 0.000 2.392 147 W HA -0.096 4.563 4.660 -0.000 0.000 0.279 147 W C 1.663 178.177 176.519 -0.009 0.000 1.225 147 W CA 0.678 57.896 57.345 -0.211 0.000 1.233 147 W CB -0.532 28.539 29.460 -0.648 0.000 1.122 147 W HN 0.257 nan 8.180 nan 0.000 0.561 148 E N -0.614 119.741 120.200 0.259 0.000 2.158 148 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 148 E C 1.898 178.602 176.600 0.174 0.000 0.982 148 E CA 0.751 57.310 56.400 0.267 0.000 0.823 148 E CB -0.169 29.679 29.700 0.245 0.000 0.766 148 E HN 0.120 nan 8.360 nan 0.000 0.468 149 Q N 1.242 121.125 119.800 0.137 0.000 1.967 149 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 149 Q C 2.047 178.097 176.000 0.084 0.000 0.985 149 Q CA 2.014 57.870 55.803 0.089 0.000 0.839 149 Q CB -0.504 28.276 28.738 0.070 0.000 0.906 149 Q HN 0.256 nan 8.270 nan 0.000 0.423 150 A N -0.766 122.106 122.820 0.088 0.000 2.178 150 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 150 A C 1.340 178.960 177.584 0.059 0.000 1.157 150 A CA 1.130 53.200 52.037 0.055 0.000 0.689 150 A CB -0.999 18.018 19.000 0.028 0.000 0.787 150 A HN 0.672 nan 8.150 nan 0.000 0.465 151 G N -0.296 108.569 108.800 0.108 0.000 2.272 151 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 151 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 151 G C 0.462 175.434 174.900 0.120 0.000 1.067 151 G CA 0.955 46.127 45.100 0.120 0.000 0.902 151 G HN 0.650 nan 8.290 nan 0.000 0.500 152 E N 0.068 120.356 120.200 0.146 0.000 2.204 152 E HA 0.125 4.474 4.350 -0.000 0.000 0.195 152 E C 2.596 179.362 176.600 0.276 0.000 0.990 152 E CA 2.235 58.685 56.400 0.083 0.000 0.821 152 E CB -0.437 29.138 29.700 -0.208 0.000 0.750 152 E HN 1.015 nan 8.360 nan 0.000 0.477 153 A N 0.436 123.491 122.820 0.392 0.000 1.898 153 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 153 A C 2.004 179.637 177.584 0.083 0.000 1.181 153 A CA 1.634 53.780 52.037 0.182 0.000 0.620 153 A CB -0.519 18.507 19.000 0.043 0.000 0.819 153 A HN 0.285 nan 8.150 nan 0.000 0.442 154 E N -0.599 119.654 120.200 0.088 0.000 2.150 154 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 154 E C 2.145 178.780 176.600 0.059 0.000 0.985 154 E CA 1.152 57.586 56.400 0.056 0.000 0.814 154 E CB -0.174 29.556 29.700 0.051 0.000 0.752 154 E HN 0.624 nan 8.360 nan 0.000 0.466 155 R N 0.305 120.842 120.500 0.063 0.000 2.066 155 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 155 R C 2.146 178.496 176.300 0.084 0.000 1.131 155 R CA 1.010 57.140 56.100 0.050 0.000 0.955 155 R CB -0.246 30.057 30.300 0.004 0.000 0.851 155 R HN 0.181 nan 8.270 nan 0.000 0.432 156 L N 0.284 121.564 121.223 0.096 0.000 2.046 156 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 156 L C 2.816 179.782 176.870 0.160 0.000 1.077 156 L CA 1.499 56.419 54.840 0.134 0.000 0.747 156 L CB -0.319 41.818 42.059 0.131 0.000 0.896 156 L HN 0.213 nan 8.230 nan 0.000 0.432 157 R N -0.067 120.486 120.500 0.088 0.000 2.091 157 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 157 R C 2.226 178.574 176.300 0.080 0.000 1.136 157 R CA 1.542 57.681 56.100 0.064 0.000 0.959 157 R CB -0.291 30.024 30.300 0.025 0.000 0.856 157 R HN 0.374 nan 8.270 nan 0.000 0.437 158 A N -0.156 122.717 122.820 0.089 0.000 1.902 158 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 158 A C 2.051 179.700 177.584 0.109 0.000 1.181 158 A CA 1.433 53.518 52.037 0.080 0.000 0.623 158 A CB -0.932 18.112 19.000 0.074 0.000 0.818 158 A HN 0.650 nan 8.150 nan 0.000 0.443 159 Y N 0.655 120.976 120.300 0.035 0.000 2.145 159 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 159 Y C 1.925 177.869 175.900 0.074 0.000 1.145 159 Y CA 1.946 60.076 58.100 0.049 0.000 1.148 159 Y CB -0.372 38.116 38.460 0.047 0.000 0.981 159 Y HN 0.203 nan 8.280 nan 0.000 0.507 160 L N 0.279 121.576 121.223 0.124 0.000 2.079 160 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 160 L C 2.184 179.021 176.870 -0.054 0.000 1.081 160 L CA 2.030 56.883 54.840 0.022 0.000 0.752 160 L CB -0.577 41.557 42.059 0.125 0.000 0.896 160 L HN 0.350 nan 8.230 nan 0.000 0.433 161 E N -0.521 119.666 120.200 -0.021 0.000 2.299 161 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 161 E C 1.833 178.414 176.600 -0.032 0.000 0.998 161 E CA 0.612 57.000 56.400 -0.020 0.000 0.851 161 E CB 0.048 29.748 29.700 -0.001 0.000 0.795 161 E HN 0.545 nan 8.360 nan 0.000 0.492 162 G N 0.986 109.756 108.800 -0.051 0.000 2.529 162 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 162 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 162 G C 1.448 176.325 174.900 -0.038 0.000 1.976 162 G CA 0.429 45.513 45.100 -0.027 0.000 0.789 162 G HN 0.031 nan 8.290 nan 0.000 0.695 163 T N 0.508 115.017 114.554 -0.075 0.000 2.665 163 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 163 T C 2.289 176.930 174.700 -0.098 0.000 1.035 163 T CA 1.595 63.675 62.100 -0.033 0.000 1.151 163 T CB -0.714 68.081 68.868 -0.123 0.000 0.862 163 T HN 0.337 nan 8.240 nan 0.000 0.438 164 c N 0.998 119.294 118.600 -0.505 0.000 2.455 164 c HA -0.064 4.506 4.570 -0.000 0.000 0.281 164 c C 2.834 176.939 174.090 0.024 0.000 1.237 164 c CA 0.768 56.953 56.329 -0.240 0.000 1.726 164 c CB -1.212 41.128 42.510 -0.283 0.000 2.068 164 c HN 0.418 nan 8.230 nan 0.000 0.466 165 V N 0.598 120.501 119.914 -0.018 0.000 2.392 165 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 165 V C 2.441 178.541 176.094 0.010 0.000 1.059 165 V CA 2.490 64.801 62.300 0.018 0.000 1.051 165 V CB -0.879 30.941 31.823 -0.004 0.000 0.658 165 V HN 0.648 nan 8.190 nan 0.000 0.455 166 E N -1.299 118.905 120.200 0.007 0.000 2.072 166 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 166 E C 1.982 178.463 176.600 -0.199 0.000 0.985 166 E CA 1.483 57.837 56.400 -0.076 0.000 0.801 166 E CB -0.098 29.564 29.700 -0.063 0.000 0.750 166 E HN 0.746 nan 8.360 nan 0.000 0.452 167 W N 0.287 121.485 121.300 -0.170 0.000 2.770 167 W HA 0.030 4.690 4.660 -0.000 0.000 0.256 167 W C 1.879 178.121 176.519 -0.462 0.000 1.291 167 W CA -0.070 57.043 57.345 -0.386 0.000 1.396 167 W CB -0.193 29.056 29.460 -0.352 0.000 1.114 167 W HN 0.197 nan 8.180 nan 0.000 0.637 168 L N 0.987 122.246 121.223 0.060 0.000 2.056 168 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 168 L C 2.527 179.400 176.870 0.004 0.000 1.078 168 L CA 1.872 56.796 54.840 0.140 0.000 0.749 168 L CB -0.743 41.417 42.059 0.167 0.000 0.901 168 L HN -0.048 nan 8.230 nan 0.000 0.433 169 R N -0.562 119.897 120.500 -0.068 0.000 2.081 169 R HA -0.201 4.138 4.340 -0.000 0.000 0.235 169 R C 2.596 178.804 176.300 -0.154 0.000 1.131 169 R CA 1.752 57.790 56.100 -0.105 0.000 0.960 169 R CB -0.274 29.954 30.300 -0.119 0.000 0.856 169 R HN 0.413 nan 8.270 nan 0.000 0.436 170 R N -0.571 119.775 120.500 -0.256 0.000 2.062 170 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 170 R C 2.015 178.275 176.300 -0.067 0.000 1.136 170 R CA 1.773 57.716 56.100 -0.262 0.000 0.948 170 R CB -0.458 29.538 30.300 -0.507 0.000 0.845 170 R HN 0.232 nan 8.270 nan 0.000 0.430 171 Y N 1.253 121.597 120.300 0.073 0.000 2.151 171 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 171 Y C 2.257 178.024 175.900 -0.221 0.000 1.166 171 Y CA 1.015 59.191 58.100 0.127 0.000 1.163 171 Y CB -0.708 37.827 38.460 0.125 0.000 0.974 171 Y HN 0.097 nan 8.280 nan 0.000 0.511 172 L N -0.306 120.865 121.223 -0.086 0.000 2.093 172 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 172 L C 2.516 179.223 176.870 -0.271 0.000 1.085 172 L CA 1.463 56.139 54.840 -0.273 0.000 0.755 172 L CB -0.472 41.436 42.059 -0.251 0.000 0.904 172 L HN 0.163 nan 8.230 nan 0.000 0.435 173 K N 0.121 120.419 120.400 -0.170 0.000 2.057 173 K HA -0.148 4.171 4.320 -0.000 0.000 0.207 173 K C 1.781 178.300 176.600 -0.135 0.000 1.049 173 K CA 1.363 57.569 56.287 -0.136 0.000 0.931 173 K CB 0.115 32.554 32.500 -0.101 0.000 0.714 173 K HN 0.338 nan 8.250 nan 0.000 0.440 174 N N -0.726 117.911 118.700 -0.105 0.000 2.416 174 N HA -0.045 4.695 4.740 -0.000 0.000 0.177 174 N C 1.548 176.875 175.510 -0.305 0.000 1.036 174 N CA 1.104 54.138 53.050 -0.028 0.000 0.901 174 N CB 0.290 38.946 38.487 0.281 0.000 0.976 174 N HN 0.283 nan 8.380 nan 0.000 0.444 175 G N 0.750 109.038 108.800 -0.853 0.000 2.796 175 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.210 175 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.210 175 G C 1.342 175.781 174.900 -0.769 0.000 1.146 175 G CA -0.089 44.082 45.100 -1.548 0.000 0.779 175 G HN 0.199 nan 8.290 nan 0.000 0.535 176 N N 2.372 120.788 118.700 -0.473 0.000 2.139 176 N HA -0.378 4.362 4.740 -0.000 0.000 0.193 176 N C 2.377 177.765 175.510 -0.204 0.000 0.975 176 N CA 2.791 55.672 53.050 -0.283 0.000 0.893 176 N CB -0.842 37.533 38.487 -0.188 0.000 1.073 176 N HN 0.251 nan 8.380 nan 0.000 0.661 177 A N -0.336 122.390 122.820 -0.157 0.000 1.870 177 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 177 A C 2.523 180.063 177.584 -0.073 0.000 1.224 177 A CA 3.554 55.539 52.037 -0.086 0.000 0.650 177 A CB -1.590 17.377 19.000 -0.055 0.000 0.836 177 A HN 0.674 nan 8.150 nan 0.000 0.454 178 T N 0.330 114.821 114.554 -0.106 0.000 2.708 178 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 178 T C 1.843 176.531 174.700 -0.020 0.000 1.037 178 T CA 1.488 63.566 62.100 -0.036 0.000 1.146 178 T CB -0.426 68.478 68.868 0.059 0.000 0.865 178 T HN 0.353 nan 8.240 nan 0.000 0.435 179 L N 0.482 121.650 121.223 -0.091 0.000 2.083 179 L HA 0.039 4.378 4.340 -0.000 0.000 0.209 179 L C 1.881 178.810 176.870 0.099 0.000 1.083 179 L CA 1.007 55.853 54.840 0.010 0.000 0.752 179 L CB -0.501 41.498 42.059 -0.100 0.000 0.899 179 L HN 0.265 nan 8.230 nan 0.000 0.433 180 L N 0.569 121.820 121.223 0.046 0.000 2.672 180 L HA 0.061 4.401 4.340 -0.000 0.000 0.236 180 L C 0.986 177.933 176.870 0.127 0.000 1.186 180 L CA -0.320 54.575 54.840 0.092 0.000 0.977 180 L CB -0.786 41.300 42.059 0.043 0.000 1.203 180 L HN 0.309 nan 8.230 nan 0.000 0.448 181 R N -0.339 120.247 120.500 0.143 0.000 2.594 181 R HA 0.284 4.624 4.340 -0.000 0.000 0.272 181 R C -0.639 175.834 176.300 0.288 0.000 1.074 181 R CA 0.159 56.340 56.100 0.137 0.000 1.105 181 R CB 0.521 30.839 30.300 0.029 0.000 1.008 181 R HN -0.145 nan 8.270 nan 0.000 0.472 182 T N 2.933 117.637 114.554 0.250 0.000 3.066 182 T HA 0.177 4.527 4.350 -0.000 0.000 0.318 182 T C -1.601 173.278 174.700 0.300 0.000 0.979 182 T CA -0.801 61.497 62.100 0.330 0.000 1.025 182 T CB 0.881 69.883 68.868 0.222 0.000 1.002 182 T HN 0.593 nan 8.240 nan 0.000 0.453 183 D N 2.481 123.106 120.400 0.375 0.000 2.274 183 D HA 0.327 4.967 4.640 -0.000 0.000 0.239 183 D C 0.133 176.622 176.300 0.315 0.000 1.104 183 D CA -0.160 54.013 54.000 0.288 0.000 0.840 183 D CB 1.550 42.501 40.800 0.252 0.000 1.100 183 D HN 0.289 nan 8.370 nan 0.000 0.477 184 S N 3.017 118.861 115.700 0.241 0.000 2.576 184 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 184 S C -2.029 172.637 174.600 0.109 0.000 1.339 184 S CA -0.927 57.395 58.200 0.203 0.000 1.039 184 S CB 0.877 64.182 63.200 0.175 0.000 0.902 184 S HN 0.389 nan 8.310 nan 0.000 0.516 185 P HA 0.257 nan 4.420 nan 0.000 0.275 185 P C -1.330 176.022 177.300 0.088 0.000 1.228 185 P CA -0.532 62.598 63.100 0.050 0.000 0.786 185 P CB 0.542 32.079 31.700 -0.272 0.000 0.927 186 K N 1.498 121.994 120.400 0.160 0.000 2.265 186 K HA 0.682 5.002 4.320 -0.000 0.000 0.267 186 K C -0.287 176.432 176.600 0.198 0.000 0.994 186 K CA -0.586 55.788 56.287 0.146 0.000 0.860 186 K CB 1.689 34.274 32.500 0.141 0.000 1.099 186 K HN 0.462 nan 8.250 nan 0.000 0.448 187 A N 3.063 125.984 122.820 0.168 0.000 2.356 187 A HA 0.708 5.028 4.320 -0.000 0.000 0.323 187 A C -1.110 176.649 177.584 0.292 0.000 1.119 187 A CA -0.622 51.541 52.037 0.210 0.000 0.790 187 A CB 0.832 19.878 19.000 0.078 0.000 1.273 187 A HN 0.921 nan 8.150 nan 0.000 0.452 188 H N -1.150 118.030 119.070 0.185 0.000 3.014 188 H HA 0.663 5.219 4.556 -0.000 0.000 0.337 188 H C -2.294 173.216 175.328 0.304 0.000 1.320 188 H CA -0.827 55.336 56.048 0.191 0.000 1.128 188 H CB 0.745 30.590 29.762 0.139 0.000 1.862 188 H HN 0.487 nan 8.280 nan 0.000 0.536 189 V N 2.007 122.126 119.914 0.341 0.000 2.555 189 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 189 V C 0.276 176.604 176.094 0.390 0.000 1.038 189 V CA -0.261 62.260 62.300 0.368 0.000 0.887 189 V CB 1.678 33.795 31.823 0.490 0.000 0.991 189 V HN 1.016 nan 8.190 nan 0.000 0.434 190 T N 0.473 115.162 114.554 0.224 0.000 2.888 190 T HA 0.485 4.834 4.350 -0.000 0.000 0.284 190 T C -0.636 173.742 174.700 -0.536 0.000 1.017 190 T CA -0.626 61.455 62.100 -0.030 0.000 1.022 190 T CB 1.594 70.504 68.868 0.070 0.000 1.013 190 T HN 0.685 nan 8.240 nan 0.000 0.465 191 H N 2.139 120.593 119.070 -1.026 0.000 2.488 191 H HA 0.331 4.887 4.556 -0.001 0.000 0.322 191 H C -0.857 173.860 175.328 -1.018 0.000 1.078 191 H CA -0.393 54.923 56.048 -1.221 0.000 1.260 191 H CB 0.599 29.295 29.762 -1.777 0.000 1.425 191 H HN 0.695 nan 8.280 nan 0.000 0.471 192 H N 2.651 121.331 119.070 -0.650 0.000 2.679 192 H HA 0.193 4.749 4.556 -0.000 0.000 0.360 192 H C -0.511 174.553 175.328 -0.440 0.000 1.105 192 H CA -0.733 55.084 56.048 -0.384 0.000 1.196 192 H CB 1.922 31.508 29.762 -0.293 0.000 1.636 192 H HN 0.464 nan 8.280 nan 0.000 0.531 193 S N 2.394 118.013 115.700 -0.135 0.000 2.422 193 S HA 0.302 4.772 4.470 -0.000 0.000 0.298 193 S C 0.673 175.213 174.600 -0.100 0.000 1.118 193 S CA -0.595 57.527 58.200 -0.130 0.000 1.083 193 S CB 1.193 64.370 63.200 -0.039 0.000 0.971 193 S HN 0.398 nan 8.310 nan 0.000 0.478 194 R N 3.327 123.752 120.500 -0.126 0.000 2.549 194 R HA 0.502 4.842 4.340 -0.000 0.000 0.259 194 R C -2.550 173.706 176.300 -0.075 0.000 1.095 194 R CA -1.697 54.340 56.100 -0.104 0.000 1.148 194 R CB -0.150 30.072 30.300 -0.130 0.000 1.181 194 R HN 0.278 nan 8.270 nan 0.000 0.571 195 P HA -0.005 nan 4.420 nan 0.000 0.265 195 P C -0.626 176.647 177.300 -0.044 0.000 1.193 195 P CA 0.472 63.545 63.100 -0.046 0.000 0.765 195 P CB 0.389 32.065 31.700 -0.040 0.000 0.823 196 E N 1.178 121.358 120.200 -0.033 0.000 3.228 196 E HA -0.218 4.132 4.350 -0.000 0.000 0.299 196 E C 0.248 176.829 176.600 -0.031 0.000 1.446 196 E CA 1.490 57.873 56.400 -0.028 0.000 1.835 196 E CB -1.684 28.000 29.700 -0.028 0.000 1.933 196 E HN 0.746 nan 8.360 nan 0.000 0.511 197 D N 2.812 123.193 120.400 -0.031 0.000 2.856 197 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 197 D C -0.029 176.241 176.300 -0.050 0.000 1.226 197 D CA 0.634 54.615 54.000 -0.031 0.000 0.855 197 D CB -0.117 40.667 40.800 -0.026 0.000 1.065 197 D HN 0.158 nan 8.370 nan 0.000 0.462 198 K N -0.383 119.976 120.400 -0.068 0.000 2.482 198 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 198 K C -0.833 175.679 176.600 -0.147 0.000 0.969 198 K CA -1.115 55.108 56.287 -0.106 0.000 0.842 198 K CB 3.051 35.486 32.500 -0.108 0.000 1.359 198 K HN 0.037 nan 8.250 nan 0.000 0.441 199 V N -2.282 117.499 119.914 -0.221 0.000 3.114 199 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 199 V C -0.875 174.979 176.094 -0.400 0.000 1.168 199 V CA -0.680 61.416 62.300 -0.340 0.000 1.015 199 V CB 1.973 33.515 31.823 -0.468 0.000 1.050 199 V HN 0.690 nan 8.190 nan 0.000 0.433 200 T N 4.443 118.741 114.554 -0.426 0.000 2.771 200 T HA 0.625 4.975 4.350 -0.000 0.000 0.281 200 T C -0.403 174.013 174.700 -0.473 0.000 0.982 200 T CA -0.250 61.619 62.100 -0.385 0.000 0.978 200 T CB 0.879 69.598 68.868 -0.248 0.000 0.930 200 T HN 0.631 nan 8.240 nan 0.000 0.447 201 L N 3.874 124.772 121.223 -0.540 0.000 2.272 201 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 201 L C 0.313 176.992 176.870 -0.319 0.000 1.032 201 L CA -0.707 53.819 54.840 -0.524 0.000 0.810 201 L CB 1.410 43.010 42.059 -0.766 0.000 1.205 201 L HN 0.446 nan 8.230 nan 0.000 0.422 202 R N 2.946 123.414 120.500 -0.052 0.000 2.437 202 R HA 0.378 4.718 4.340 -0.000 0.000 0.310 202 R C -1.231 175.218 176.300 0.248 0.000 0.955 202 R CA -0.417 55.698 56.100 0.025 0.000 0.851 202 R CB 1.653 31.806 30.300 -0.246 0.000 1.161 202 R HN 0.657 nan 8.270 nan 0.000 0.446 203 c N 6.623 125.438 118.600 0.359 0.000 2.265 203 c HA 0.524 5.094 4.570 -0.000 0.000 0.332 203 c C -0.999 173.145 174.090 0.090 0.000 1.248 203 c CA -0.591 55.868 56.329 0.216 0.000 1.727 203 c CB -0.655 41.847 42.510 -0.013 0.000 2.348 203 c HN 0.870 nan 8.230 nan 0.000 0.519 204 W N 4.418 125.691 121.300 -0.046 0.000 2.478 204 W HA 0.605 5.264 4.660 -0.001 0.000 0.318 204 W C -0.000 176.566 176.519 0.080 0.000 1.062 204 W CA -0.388 56.967 57.345 0.017 0.000 1.210 204 W CB 1.321 30.621 29.460 -0.266 0.000 1.325 204 W HN 0.883 nan 8.180 nan 0.000 0.496 205 A N 4.875 127.944 122.820 0.414 0.000 2.319 205 A HA 0.885 5.204 4.320 -0.000 0.000 0.310 205 A C -1.281 176.651 177.584 0.580 0.000 1.152 205 A CA -0.557 51.674 52.037 0.323 0.000 0.783 205 A CB 0.490 19.517 19.000 0.045 0.000 1.184 205 A HN 0.694 nan 8.150 nan 0.000 0.474 206 L N 1.206 122.736 121.223 0.511 0.000 2.333 206 L HA 0.742 5.082 4.340 -0.000 0.000 0.263 206 L C 1.238 178.327 176.870 0.365 0.000 1.014 206 L CA -0.388 54.722 54.840 0.450 0.000 0.820 206 L CB 1.972 44.237 42.059 0.343 0.000 1.352 206 L HN 1.163 nan 8.230 nan 0.000 0.421 207 G N 1.211 110.118 108.800 0.177 0.000 2.233 207 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.270 207 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.270 207 G C -0.136 174.858 174.900 0.157 0.000 1.011 207 G CA 0.830 45.993 45.100 0.105 0.000 0.762 207 G HN 0.550 nan 8.290 nan 0.000 0.511 208 F N -1.701 118.320 119.950 0.119 0.000 2.380 208 F HA 0.848 5.375 4.527 0.000 0.000 0.321 208 F C -0.044 175.936 175.800 0.301 0.000 1.103 208 F CA -2.133 55.908 58.000 0.068 0.000 1.067 208 F CB 1.032 39.876 39.000 -0.261 0.000 1.265 208 F HN 0.202 nan 8.300 nan 0.000 0.517 209 Y N 1.853 122.375 120.300 0.371 0.000 2.474 209 Y HA 0.393 4.943 4.550 -0.000 0.000 0.326 209 Y C -2.928 173.229 175.900 0.428 0.000 1.160 209 Y CA -2.270 56.053 58.100 0.372 0.000 1.056 209 Y CB 2.017 40.641 38.460 0.274 0.000 1.330 209 Y HN 0.538 nan 8.280 nan 0.000 0.447 210 P HA 0.134 nan 4.420 nan 0.000 0.275 210 P C 0.022 177.153 177.300 -0.282 0.000 1.270 210 P CA 0.650 63.186 63.100 -0.941 0.000 0.791 210 P CB 0.869 32.166 31.700 -0.671 0.000 1.089 211 A N -0.454 121.976 122.820 -0.650 0.000 2.019 211 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 211 A C 0.857 178.387 177.584 -0.089 0.000 1.164 211 A CA 1.109 52.707 52.037 -0.732 0.000 0.644 211 A CB -1.109 17.033 19.000 -1.429 0.000 0.805 211 A HN 0.491 nan 8.150 nan 0.000 0.449 212 D N -0.122 120.234 120.400 -0.074 0.000 2.434 212 D HA 0.369 5.009 4.640 -0.000 0.000 0.252 212 D C -0.495 175.880 176.300 0.125 0.000 1.185 212 D CA 0.911 54.911 54.000 0.001 0.000 0.886 212 D CB 0.875 41.639 40.800 -0.061 0.000 1.148 212 D HN 0.405 nan 8.370 nan 0.000 0.483 213 I N 0.594 121.203 120.570 0.065 0.000 2.984 213 I HA 0.184 4.353 4.170 -0.000 0.000 0.303 213 I C -1.332 174.786 176.117 0.002 0.000 1.381 213 I CA -0.351 60.950 61.300 0.002 0.000 0.988 213 I CB 2.442 40.260 38.000 -0.302 0.000 1.307 213 I HN 0.123 nan 8.210 nan 0.000 0.460 214 T N 6.205 120.783 114.554 0.041 0.000 2.937 214 T HA 0.551 4.901 4.350 -0.000 0.000 0.297 214 T C -0.929 173.865 174.700 0.158 0.000 0.991 214 T CA -0.413 61.746 62.100 0.098 0.000 0.990 214 T CB 1.170 70.103 68.868 0.109 0.000 0.991 214 T HN 0.282 nan 8.240 nan 0.000 0.440 215 L N 3.542 124.813 121.223 0.080 0.000 2.322 215 L HA 0.817 5.157 4.340 -0.000 0.000 0.281 215 L C 0.340 177.256 176.870 0.077 0.000 1.014 215 L CA -0.791 54.069 54.840 0.033 0.000 0.815 215 L CB 1.862 43.907 42.059 -0.025 0.000 1.247 215 L HN 0.787 nan 8.230 nan 0.000 0.421 216 T N -2.245 112.346 114.554 0.061 0.000 2.933 216 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 216 T C -1.281 173.422 174.700 0.005 0.000 1.092 216 T CA -0.700 61.478 62.100 0.131 0.000 1.008 216 T CB 1.124 70.154 68.868 0.270 0.000 1.102 216 T HN 0.383 nan 8.240 nan 0.000 0.469 217 W N 1.329 122.719 121.300 0.150 0.000 2.438 217 W HA 0.565 5.224 4.660 -0.001 0.000 0.324 217 W C 0.252 176.880 176.519 0.182 0.000 1.119 217 W CA -0.515 56.911 57.345 0.134 0.000 1.221 217 W CB 1.620 31.161 29.460 0.135 0.000 1.253 217 W HN 0.556 nan 8.180 nan 0.000 0.555 218 Q N 3.306 123.376 119.800 0.450 0.000 2.310 218 Q HA 0.271 4.610 4.340 -0.000 0.000 0.270 218 Q C -1.169 174.982 176.000 0.251 0.000 1.025 218 Q CA -1.231 54.771 55.803 0.332 0.000 0.772 218 Q CB 2.476 31.412 28.738 0.329 0.000 1.253 218 Q HN 0.361 nan 8.270 nan 0.000 0.450 219 L N 4.188 125.493 121.223 0.137 0.000 2.449 219 L HA 0.260 4.600 4.340 -0.000 0.000 0.255 219 L C -0.765 176.080 176.870 -0.041 0.000 1.167 219 L CA 0.359 55.140 54.840 -0.098 0.000 1.090 219 L CB -0.783 41.215 42.059 -0.101 0.000 1.385 219 L HN 0.674 nan 8.230 nan 0.000 0.411 220 N N 3.910 122.594 118.700 -0.028 0.000 2.501 220 N HA -0.191 4.549 4.740 -0.000 0.000 0.291 220 N C 1.109 176.629 175.510 0.016 0.000 1.304 220 N CA 0.607 53.643 53.050 -0.023 0.000 0.686 220 N CB -0.503 37.936 38.487 -0.081 0.000 0.924 220 N HN 1.067 nan 8.380 nan 0.000 0.533 221 G N 0.128 108.957 108.800 0.048 0.000 2.435 221 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.245 221 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.245 221 G C 0.023 174.960 174.900 0.062 0.000 1.073 221 G CA 0.989 46.118 45.100 0.049 0.000 0.638 221 G HN 0.663 nan 8.290 nan 0.000 0.521 222 E N 1.398 121.640 120.200 0.069 0.000 2.227 222 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 222 E C -0.543 176.129 176.600 0.120 0.000 0.990 222 E CA -0.472 55.975 56.400 0.078 0.000 0.856 222 E CB 0.930 30.668 29.700 0.062 0.000 1.159 222 E HN 0.519 nan 8.360 nan 0.000 0.401 223 E N 2.937 123.208 120.200 0.119 0.000 2.156 223 E HA 0.182 4.531 4.350 -0.000 0.000 0.279 223 E C -0.098 176.592 176.600 0.150 0.000 0.965 223 E CA -0.701 55.793 56.400 0.156 0.000 0.789 223 E CB 1.082 30.864 29.700 0.136 0.000 1.098 223 E HN 0.329 nan 8.360 nan 0.000 0.397 224 L N 4.662 126.003 121.223 0.197 0.000 3.053 224 L HA -0.019 4.321 4.340 -0.000 0.000 0.244 224 L C 1.436 178.388 176.870 0.136 0.000 1.430 224 L CA 0.771 55.715 54.840 0.173 0.000 1.143 224 L CB -1.728 40.461 42.059 0.216 0.000 1.539 224 L HN 0.784 nan 8.230 nan 0.000 0.442 225 I N -0.511 120.123 120.570 0.107 0.000 2.181 225 I HA -0.423 3.747 4.170 -0.000 0.000 0.247 225 I C 2.431 178.589 176.117 0.068 0.000 1.081 225 I CA 1.446 62.795 61.300 0.081 0.000 1.340 225 I CB 0.053 38.087 38.000 0.058 0.000 1.036 225 I HN 0.590 nan 8.210 nan 0.000 0.417 226 Q N 1.161 120.999 119.800 0.062 0.000 1.596 226 Q HA -0.189 4.151 4.340 -0.000 0.000 0.476 226 Q C 0.342 176.369 176.000 0.045 0.000 0.959 226 Q CA 1.411 57.242 55.803 0.047 0.000 0.901 226 Q CB 0.021 28.783 28.738 0.041 0.000 0.932 226 Q HN 0.310 nan 8.270 nan 0.000 0.389 227 D N 1.410 121.833 120.400 0.039 0.000 2.736 227 D HA 0.066 4.705 4.640 -0.000 0.000 0.228 227 D C -0.514 175.799 176.300 0.022 0.000 1.077 227 D CA 0.587 54.600 54.000 0.021 0.000 1.096 227 D CB -0.566 40.235 40.800 0.001 0.000 1.138 227 D HN 0.249 nan 8.370 nan 0.000 0.461 228 M N 0.863 120.493 119.600 0.051 0.000 2.190 228 M HA 0.217 4.697 4.480 -0.000 0.000 0.312 228 M C -0.665 175.684 176.300 0.082 0.000 0.990 228 M CA -0.680 54.668 55.300 0.080 0.000 0.927 228 M CB 2.261 34.953 32.600 0.154 0.000 1.571 228 M HN -0.157 nan 8.290 nan 0.000 0.427 229 E N 5.978 126.239 120.200 0.101 0.000 2.249 229 E HA 0.674 5.023 4.350 -0.000 0.000 0.280 229 E C -1.715 174.989 176.600 0.174 0.000 1.016 229 E CA -0.714 55.762 56.400 0.126 0.000 0.830 229 E CB 1.159 30.959 29.700 0.166 0.000 1.081 229 E HN 0.753 nan 8.360 nan 0.000 0.395 230 L N 2.618 123.829 121.223 -0.019 0.000 2.588 230 L HA 0.496 4.836 4.340 -0.000 0.000 0.263 230 L C -0.699 175.900 176.870 -0.452 0.000 0.935 230 L CA -1.221 53.483 54.840 -0.228 0.000 0.891 230 L CB 1.015 43.037 42.059 -0.061 0.000 1.318 230 L HN 0.383 nan 8.230 nan 0.000 0.409 231 V N -0.711 118.655 119.914 -0.913 0.000 3.003 231 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 231 V C 0.468 176.329 176.094 -0.388 0.000 1.078 231 V CA -0.345 61.529 62.300 -0.711 0.000 1.083 231 V CB 0.869 32.080 31.823 -1.019 0.000 1.039 231 V HN 0.844 nan 8.190 nan 0.000 0.481 232 E N 1.739 121.795 120.200 -0.240 0.000 2.360 232 E HA 0.181 4.531 4.350 -0.000 0.000 0.269 232 E C 0.383 176.932 176.600 -0.084 0.000 1.022 232 E CA 0.085 56.410 56.400 -0.124 0.000 0.887 232 E CB 0.757 30.412 29.700 -0.075 0.000 0.990 232 E HN 0.881 nan 8.360 nan 0.000 0.426 233 T N 4.392 118.938 114.554 -0.013 0.000 2.923 233 T HA 0.026 4.376 4.350 -0.000 0.000 0.304 233 T C 0.670 175.444 174.700 0.124 0.000 1.044 233 T CA 0.474 62.627 62.100 0.088 0.000 1.141 233 T CB 0.083 69.019 68.868 0.114 0.000 1.023 233 T HN 0.373 nan 8.240 nan 0.000 0.533 234 R N 2.935 123.530 120.500 0.158 0.000 2.795 234 R HA 0.595 4.934 4.340 -0.000 0.000 0.275 234 R C -3.311 173.040 176.300 0.085 0.000 0.981 234 R CA -2.498 53.678 56.100 0.128 0.000 0.917 234 R CB 1.486 31.814 30.300 0.047 0.000 1.202 234 R HN 0.283 nan 8.270 nan 0.000 0.469 235 P HA 0.100 nan 4.420 nan 0.000 0.279 235 P C -0.071 177.080 177.300 -0.249 0.000 1.239 235 P CA -0.203 62.636 63.100 -0.436 0.000 0.789 235 P CB 1.694 33.135 31.700 -0.431 0.000 0.933 236 A N 2.752 125.399 122.820 -0.289 0.000 2.067 236 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 236 A C 1.614 179.120 177.584 -0.131 0.000 1.156 236 A CA 1.283 53.236 52.037 -0.141 0.000 0.683 236 A CB -1.289 17.639 19.000 -0.119 0.000 0.808 236 A HN 0.721 nan 8.150 nan 0.000 0.455 237 G N -0.148 108.535 108.800 -0.195 0.000 2.159 237 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 237 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 237 G C 0.037 174.862 174.900 -0.125 0.000 0.986 237 G CA 0.751 45.765 45.100 -0.144 0.000 0.651 237 G HN 0.934 nan 8.290 nan 0.000 0.523 238 D N -1.280 119.035 120.400 -0.141 0.000 2.673 238 D HA 0.466 5.106 4.640 -0.000 0.000 0.278 238 D C 1.495 177.726 176.300 -0.114 0.000 1.393 238 D CA 0.560 54.497 54.000 -0.105 0.000 0.805 238 D CB -0.219 40.536 40.800 -0.074 0.000 1.110 238 D HN 1.477 nan 8.370 nan 0.000 0.476 239 G N 0.191 108.897 108.800 -0.157 0.000 2.284 239 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 239 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 239 G C 0.539 175.380 174.900 -0.097 0.000 1.009 239 G CA 0.281 45.302 45.100 -0.131 0.000 0.625 239 G HN 0.837 nan 8.290 nan 0.000 0.501 240 T N -1.015 113.442 114.554 -0.161 0.000 2.923 240 T HA 0.802 5.152 4.350 -0.000 0.000 0.281 240 T C -0.259 174.142 174.700 -0.498 0.000 0.995 240 T CA -0.689 61.344 62.100 -0.111 0.000 0.985 240 T CB 2.150 70.990 68.868 -0.047 0.000 1.114 240 T HN 0.428 nan 8.240 nan 0.000 0.548 241 F N -0.304 119.374 119.950 -0.453 0.000 2.611 241 F HA 0.628 5.155 4.527 -0.000 0.000 0.324 241 F C 0.424 175.707 175.800 -0.863 0.000 1.061 241 F CA -0.969 56.663 58.000 -0.614 0.000 0.954 241 F CB 2.311 40.932 39.000 -0.630 0.000 1.301 241 F HN 0.595 nan 8.300 nan 0.000 0.482 242 Q N 0.735 120.458 119.800 -0.128 0.000 2.496 242 Q HA 0.742 5.082 4.340 -0.000 0.000 0.286 242 Q C -1.417 174.788 176.000 0.342 0.000 1.103 242 Q CA -1.365 54.553 55.803 0.192 0.000 0.813 242 Q CB 3.681 32.568 28.738 0.248 0.000 1.444 242 Q HN 0.562 nan 8.270 nan 0.000 0.443 243 K N 0.788 121.422 120.400 0.391 0.000 2.675 243 K HA 0.342 4.662 4.320 -0.000 0.000 0.280 243 K C -2.201 174.461 176.600 0.104 0.000 0.993 243 K CA -0.567 55.801 56.287 0.134 0.000 0.863 243 K CB 1.445 34.068 32.500 0.204 0.000 1.438 243 K HN 0.783 nan 8.250 nan 0.000 0.389 244 W N 1.170 122.385 121.300 -0.142 0.000 3.213 244 W HA 0.802 5.461 4.660 -0.001 0.000 0.318 244 W C -1.969 174.451 176.519 -0.166 0.000 1.248 244 W CA -1.014 56.162 57.345 -0.281 0.000 1.187 244 W CB 1.318 30.284 29.460 -0.823 0.000 1.403 244 W HN 0.699 nan 8.180 nan 0.000 0.556 245 A N 2.247 125.336 122.820 0.449 0.000 2.371 245 A HA 0.766 5.086 4.320 -0.000 0.000 0.311 245 A C -0.625 177.337 177.584 0.630 0.000 1.068 245 A CA -0.500 51.830 52.037 0.489 0.000 0.744 245 A CB 1.603 20.816 19.000 0.355 0.000 1.239 245 A HN 0.879 nan 8.150 nan 0.000 0.435 246 S N 0.611 116.573 115.700 0.438 0.000 2.568 246 S HA 0.819 5.289 4.470 -0.000 0.000 0.293 246 S C -1.024 173.479 174.600 -0.163 0.000 1.089 246 S CA -0.732 57.509 58.200 0.069 0.000 0.945 246 S CB 1.630 64.754 63.200 -0.127 0.000 1.077 246 S HN 1.698 nan 8.310 nan 0.000 0.485 247 V N 2.004 121.595 119.914 -0.538 0.000 2.841 247 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 247 V C -1.086 174.691 176.094 -0.529 0.000 1.090 247 V CA -0.699 61.273 62.300 -0.547 0.000 0.930 247 V CB 2.183 33.514 31.823 -0.820 0.000 1.014 247 V HN 0.970 nan 8.190 nan 0.000 0.425 248 V N 6.757 126.449 119.914 -0.371 0.000 2.432 248 V HA 0.644 4.764 4.120 -0.000 0.000 0.275 248 V C 0.014 175.872 176.094 -0.394 0.000 1.043 248 V CA 0.016 62.115 62.300 -0.335 0.000 0.925 248 V CB 1.220 32.917 31.823 -0.209 0.000 0.985 248 V HN 0.894 nan 8.190 nan 0.000 0.466 249 V N 3.062 122.714 119.914 -0.437 0.000 3.130 249 V HA 0.728 4.848 4.120 -0.000 0.000 0.310 249 V C -3.028 172.912 176.094 -0.257 0.000 1.158 249 V CA -3.007 59.020 62.300 -0.454 0.000 1.029 249 V CB 2.229 33.520 31.823 -0.885 0.000 1.057 249 V HN 0.606 nan 8.190 nan 0.000 0.436 250 P HA 0.235 nan 4.420 nan 0.000 0.271 250 P C -0.341 176.916 177.300 -0.073 0.000 1.226 250 P CA -0.101 62.944 63.100 -0.091 0.000 0.765 250 P CB 0.371 32.033 31.700 -0.064 0.000 0.835 251 L N 4.000 125.191 121.223 -0.053 0.000 2.573 251 L HA 0.126 4.466 4.340 -0.000 0.000 0.290 251 L C 1.530 178.413 176.870 0.021 0.000 1.247 251 L CA 2.040 56.878 54.840 -0.004 0.000 0.876 251 L CB -1.216 40.843 42.059 0.001 0.000 1.123 251 L HN 0.803 nan 8.230 nan 0.000 0.505 252 G N 3.314 112.157 108.800 0.072 0.000 2.435 252 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.245 252 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.245 252 G C 1.013 175.964 174.900 0.085 0.000 1.073 252 G CA 0.472 45.620 45.100 0.080 0.000 0.638 252 G HN 0.598 nan 8.290 nan 0.000 0.521 253 K N 1.083 121.501 120.400 0.030 0.000 2.504 253 K HA 0.267 4.587 4.320 -0.000 0.000 0.199 253 K C 1.702 178.418 176.600 0.194 0.000 1.028 253 K CA 0.578 56.845 56.287 -0.033 0.000 1.164 253 K CB 0.238 32.591 32.500 -0.245 0.000 0.877 253 K HN 0.632 nan 8.250 nan 0.000 0.508 254 E N 0.436 120.782 120.200 0.244 0.000 2.204 254 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 254 E C 1.497 178.397 176.600 0.500 0.000 0.990 254 E CA 0.887 57.489 56.400 0.337 0.000 0.821 254 E CB 0.125 30.060 29.700 0.391 0.000 0.750 254 E HN 0.121 nan 8.360 nan 0.000 0.477 255 Q N -0.601 119.464 119.800 0.442 0.000 2.364 255 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 255 Q C 1.261 177.502 176.000 0.400 0.000 0.970 255 Q CA 0.944 56.978 55.803 0.385 0.000 0.888 255 Q CB -0.189 28.715 28.738 0.276 0.000 0.951 255 Q HN 0.481 nan 8.270 nan 0.000 0.469 256 Y N -0.866 119.539 120.300 0.174 0.000 2.497 256 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 256 Y C 0.152 175.937 175.900 -0.190 0.000 1.137 256 Y CA 0.059 58.113 58.100 -0.077 0.000 1.285 256 Y CB -0.084 38.203 38.460 -0.288 0.000 0.991 256 Y HN 0.020 nan 8.280 nan 0.000 0.556 257 Y N -0.873 119.617 120.300 0.317 0.000 2.409 257 Y HA 0.539 5.090 4.550 0.001 0.000 0.339 257 Y C 0.254 176.412 175.900 0.431 0.000 1.033 257 Y CA -1.696 56.611 58.100 0.345 0.000 1.094 257 Y CB 1.326 39.934 38.460 0.246 0.000 1.210 257 Y HN -0.308 nan 8.280 nan 0.000 0.456 258 T N 0.036 114.896 114.554 0.510 0.000 2.893 258 T HA 0.427 4.777 4.350 -0.000 0.000 0.293 258 T C -0.967 173.506 174.700 -0.378 0.000 1.027 258 T CA -0.753 61.407 62.100 0.101 0.000 0.988 258 T CB 1.391 70.202 68.868 -0.096 0.000 1.043 258 T HN 0.815 nan 8.240 nan 0.000 0.461 259 c N 3.474 121.553 118.600 -0.868 0.000 2.370 259 c HA 0.674 5.243 4.570 -0.000 0.000 0.354 259 c C -0.719 172.803 174.090 -0.947 0.000 1.218 259 c CA -0.269 55.304 56.329 -1.260 0.000 2.154 259 c CB -0.399 41.285 42.510 -1.377 0.000 2.391 259 c HN 0.947 nan 8.230 nan 0.000 0.540 260 H N 3.353 122.161 119.070 -0.436 0.000 2.689 260 H HA 0.492 5.048 4.556 -0.000 0.000 0.346 260 H C -1.003 174.028 175.328 -0.496 0.000 1.037 260 H CA -0.289 55.496 56.048 -0.439 0.000 1.234 260 H CB 1.828 31.355 29.762 -0.391 0.000 1.572 260 H HN 0.502 nan 8.280 nan 0.000 0.524 261 V N 5.089 124.757 119.914 -0.409 0.000 2.350 261 V HA 0.213 4.332 4.120 -0.000 0.000 0.285 261 V C -0.867 175.011 176.094 -0.360 0.000 1.014 261 V CA -0.771 61.341 62.300 -0.312 0.000 0.831 261 V CB 0.383 32.084 31.823 -0.203 0.000 1.000 261 V HN 0.561 nan 8.190 nan 0.000 0.433 262 Y N 3.890 124.171 120.300 -0.032 0.000 2.342 262 Y HA 0.700 5.249 4.550 -0.001 0.000 0.338 262 Y C 0.096 176.002 175.900 0.010 0.000 0.965 262 Y CA -0.430 57.661 58.100 -0.015 0.000 1.159 262 Y CB 1.176 39.619 38.460 -0.029 0.000 1.157 262 Y HN 0.760 nan 8.280 nan 0.000 0.486 263 H N 1.753 120.841 119.070 0.029 0.000 2.851 263 H HA 0.198 4.754 4.556 -0.001 0.000 0.372 263 H C 0.522 175.858 175.328 0.014 0.000 1.158 263 H CA -1.008 55.026 56.048 -0.023 0.000 1.159 263 H CB 1.791 31.502 29.762 -0.085 0.000 1.757 263 H HN 0.702 nan 8.280 nan 0.000 0.546 264 Q N 2.152 121.620 119.800 -0.553 0.000 2.224 264 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 264 Q C 1.190 177.040 176.000 -0.250 0.000 0.970 264 Q CA 1.427 57.022 55.803 -0.347 0.000 0.865 264 Q CB 0.006 28.546 28.738 -0.330 0.000 0.922 264 Q HN 0.723 nan 8.270 nan 0.000 0.445 265 G N 1.144 109.750 108.800 -0.324 0.000 2.813 265 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 265 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 265 G C 0.411 175.405 174.900 0.156 0.000 1.150 265 G CA -0.290 44.862 45.100 0.085 0.000 0.785 265 G HN 0.150 nan 8.290 nan 0.000 0.535 266 L N 1.541 122.851 121.223 0.144 0.000 2.305 266 L HA 0.242 4.581 4.340 -0.000 0.000 0.281 266 L C -0.575 176.330 176.870 0.059 0.000 1.085 266 L CA -1.739 53.166 54.840 0.108 0.000 0.813 266 L CB 1.885 44.006 42.059 0.103 0.000 1.157 266 L HN -0.018 nan 8.230 nan 0.000 0.436 267 P HA -0.145 nan 4.420 nan 0.000 0.219 267 P C 0.033 177.350 177.300 0.028 0.000 1.146 267 P CA 1.159 64.279 63.100 0.035 0.000 0.808 267 P CB 0.558 32.278 31.700 0.033 0.000 0.779 268 E N -0.912 119.305 120.200 0.029 0.000 2.400 268 E HA 0.350 4.700 4.350 -0.000 0.000 0.285 268 E C -2.982 173.623 176.600 0.009 0.000 1.005 268 E CA -2.087 54.327 56.400 0.023 0.000 0.816 268 E CB 1.392 31.101 29.700 0.015 0.000 1.220 268 E HN -0.237 nan 8.360 nan 0.000 0.426 269 P HA 0.014 nan 4.420 nan 0.000 0.265 269 P C -0.718 176.514 177.300 -0.114 0.000 1.187 269 P CA 0.310 63.347 63.100 -0.104 0.000 0.766 269 P CB 0.343 31.938 31.700 -0.175 0.000 0.820 270 L N 2.233 123.369 121.223 -0.145 0.000 2.375 270 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 270 L C 0.594 177.419 176.870 -0.074 0.000 1.107 270 L CA -0.050 54.736 54.840 -0.089 0.000 0.806 270 L CB 0.794 42.805 42.059 -0.080 0.000 1.146 270 L HN 0.301 nan 8.230 nan 0.000 0.447 271 T N 4.161 118.697 114.554 -0.029 0.000 2.786 271 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 271 T C -0.285 174.356 174.700 -0.098 0.000 0.992 271 T CA -0.408 61.674 62.100 -0.031 0.000 0.954 271 T CB 1.085 69.985 68.868 0.055 0.000 0.934 271 T HN 0.248 nan 8.240 nan 0.000 0.440 272 L N 3.154 124.252 121.223 -0.209 0.000 2.354 272 L HA 0.699 5.038 4.340 -0.000 0.000 0.269 272 L C -0.030 176.802 176.870 -0.064 0.000 1.005 272 L CA -0.941 53.822 54.840 -0.127 0.000 0.819 272 L CB 2.401 44.370 42.059 -0.150 0.000 1.311 272 L HN 0.499 nan 8.230 nan 0.000 0.423 273 R N 2.002 122.548 120.500 0.076 0.000 2.725 273 R HA 0.247 4.587 4.340 -0.000 0.000 0.277 273 R C -1.220 175.263 176.300 0.305 0.000 0.987 273 R CA -0.709 55.511 56.100 0.200 0.000 0.901 273 R CB 2.222 32.596 30.300 0.123 0.000 1.207 273 R HN 0.748 nan 8.270 nan 0.000 0.463 274 W N 5.827 127.256 121.300 0.214 0.000 2.469 274 W HA 0.112 4.771 4.660 -0.001 0.000 0.321 274 W C -1.145 175.440 176.519 0.111 0.000 1.415 274 W CA -0.204 57.249 57.345 0.181 0.000 1.308 274 W CB 0.850 30.428 29.460 0.197 0.000 1.368 274 W HN 0.438 nan 8.180 nan 0.000 0.546 275 E N 7.209 127.154 120.200 -0.424 0.000 2.081 275 E HA 0.286 4.635 4.350 -0.000 0.000 0.276 275 E C -1.831 174.041 176.600 -1.214 0.000 0.950 275 E CA -1.768 54.230 56.400 -0.669 0.000 0.776 275 E CB 0.930 30.474 29.700 -0.260 0.000 1.094 275 E HN 0.366 nan 8.360 nan 0.000 0.402 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.615 63.100 -0.808 0.000 0.800 276 P CB 0.000 31.405 31.700 -0.491 0.000 0.726