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 2h0h_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CEQFWQQARP WVDSGKVQLR TLLVGVIKPE SPATAAAILA DATA SEQUENCE SKDPAKTWQQ YEASGGKLKL NVPANVSTEQ MKVLSDNEKL MDDLGANVTP DATA SEQUENCE AIYYMSKENT LQQAVGLPDQ KTLNIIMGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.605 176.600 0.009 0.000 1.382 2 E CA 0.000 56.403 56.400 0.005 0.000 0.976 2 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 3 L N 2.656 123.878 121.223 -0.003 0.000 2.453 3 L HA 0.410 4.750 4.340 -0.001 0.000 0.272 3 L C -2.113 174.725 176.870 -0.053 0.000 1.182 3 L CA -0.804 54.021 54.840 -0.025 0.000 0.858 3 L CB 0.191 42.209 42.059 -0.068 0.000 1.120 3 L HN 0.471 nan 8.230 nan 0.000 0.474 4 P HA 0.066 nan 4.420 nan 0.000 0.266 4 P C 0.083 177.324 177.300 -0.098 0.000 1.195 4 P CA 0.323 63.384 63.100 -0.065 0.000 0.768 4 P CB 0.713 32.383 31.700 -0.050 0.000 0.838 5 A N 5.984 128.757 122.820 -0.079 0.000 1.903 5 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 5 A C -0.396 177.127 177.584 -0.103 0.000 1.191 5 A CA 1.986 53.973 52.037 -0.084 0.000 0.638 5 A CB -2.458 16.497 19.000 -0.075 0.000 0.823 5 A HN 0.504 nan 8.150 nan 0.000 0.451 6 P HA -0.104 nan 4.420 nan 0.000 0.216 6 P C 1.538 178.759 177.300 -0.132 0.000 1.150 6 P CA 1.441 64.473 63.100 -0.113 0.000 0.837 6 P CB -0.129 31.510 31.700 -0.101 0.000 0.786 7 V N -0.036 119.759 119.914 -0.197 0.000 2.453 7 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 7 V C 2.437 178.402 176.094 -0.215 0.000 1.048 7 V CA 1.639 63.761 62.300 -0.296 0.000 1.049 7 V CB -1.003 30.459 31.823 -0.602 0.000 0.672 7 V HN 0.054 nan 8.190 nan 0.000 0.457 8 K N 1.581 121.882 120.400 -0.165 0.000 2.147 8 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 8 K C 2.009 178.559 176.600 -0.084 0.000 1.049 8 K CA 1.723 57.944 56.287 -0.111 0.000 0.936 8 K CB -0.735 31.714 32.500 -0.085 0.000 0.722 8 K HN 0.390 nan 8.250 nan 0.000 0.446 9 A N 0.517 123.287 122.820 -0.083 0.000 1.933 9 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 9 A C 2.236 179.787 177.584 -0.055 0.000 1.175 9 A CA 1.585 53.586 52.037 -0.061 0.000 0.628 9 A CB -0.561 18.403 19.000 -0.060 0.000 0.814 9 A HN 0.338 nan 8.150 nan 0.000 0.444 10 I N -0.562 119.965 120.570 -0.072 0.000 2.394 10 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 10 I C 2.398 178.487 176.117 -0.045 0.000 1.136 10 I CA 1.144 62.407 61.300 -0.061 0.000 1.425 10 I CB -0.398 37.555 38.000 -0.079 0.000 1.079 10 I HN 0.421 nan 8.210 nan 0.000 0.425 11 E N 1.172 121.338 120.200 -0.057 0.000 2.085 11 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 11 E C 1.998 178.596 176.600 -0.004 0.000 0.994 11 E CA 1.123 57.505 56.400 -0.030 0.000 0.801 11 E CB -0.046 29.627 29.700 -0.045 0.000 0.743 11 E HN 0.441 nan 8.360 nan 0.000 0.453 12 K N 0.456 120.848 120.400 -0.014 0.000 2.360 12 K HA -0.105 4.215 4.320 -0.001 0.000 0.201 12 K C 1.605 178.214 176.600 0.016 0.000 1.046 12 K CA 0.621 56.908 56.287 -0.001 0.000 0.945 12 K CB 0.124 32.618 32.500 -0.011 0.000 0.750 12 K HN 0.056 nan 8.250 nan 0.000 0.464 13 Q N -0.311 119.497 119.800 0.014 0.000 2.373 13 Q HA 0.046 4.385 4.340 -0.001 0.000 0.206 13 Q C 0.656 176.714 176.000 0.096 0.000 0.942 13 Q CA 0.582 56.398 55.803 0.021 0.000 0.953 13 Q CB 0.889 29.611 28.738 -0.028 0.000 1.022 13 Q HN 0.512 nan 8.270 nan 0.000 0.502 14 G N 1.020 109.894 108.800 0.123 0.000 2.140 14 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.211 14 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.211 14 G C -0.039 175.010 174.900 0.249 0.000 1.013 14 G CA -0.330 44.896 45.100 0.211 0.000 0.705 14 G HN 0.312 nan 8.290 nan 0.000 0.508 15 I N 0.830 121.483 120.570 0.139 0.000 2.493 15 I HA 0.508 4.677 4.170 -0.001 0.000 0.298 15 I C 0.064 176.212 176.117 0.050 0.000 0.998 15 I CA -0.676 60.691 61.300 0.112 0.000 1.137 15 I CB 2.168 40.206 38.000 0.064 0.000 1.310 15 I HN 0.031 nan 8.210 nan 0.000 0.445 16 T N 6.537 121.117 114.554 0.042 0.000 2.791 16 T HA 0.516 4.866 4.350 -0.001 0.000 0.288 16 T C -0.018 174.695 174.700 0.022 0.000 0.999 16 T CA -0.372 61.740 62.100 0.020 0.000 0.952 16 T CB 0.766 69.640 68.868 0.010 0.000 0.938 16 T HN 0.247 nan 8.240 nan 0.000 0.444 17 I N 3.981 124.565 120.570 0.023 0.000 2.529 17 I HA 0.202 4.371 4.170 -0.001 0.000 0.284 17 I C 1.125 177.266 176.117 0.040 0.000 1.082 17 I CA -0.103 61.225 61.300 0.045 0.000 1.406 17 I CB 0.968 39.011 38.000 0.071 0.000 1.405 17 I HN 0.689 nan 8.210 nan 0.000 0.548 18 I N 5.035 125.629 120.570 0.040 0.000 2.512 18 I HA 0.020 4.189 4.170 -0.001 0.000 0.247 18 I C 0.665 176.799 176.117 0.029 0.000 1.094 18 I CA 0.694 62.006 61.300 0.019 0.000 1.427 18 I CB 0.111 38.106 38.000 -0.007 0.000 1.149 18 I HN 0.643 nan 8.210 nan 0.000 0.438 19 K N 0.193 120.625 120.400 0.053 0.000 2.711 19 K HA 0.306 4.625 4.320 -0.001 0.000 0.294 19 K C -0.937 175.691 176.600 0.047 0.000 1.037 19 K CA -0.820 55.493 56.287 0.043 0.000 0.858 19 K CB 1.218 33.732 32.500 0.023 0.000 1.521 19 K HN -0.042 nan 8.250 nan 0.000 0.386 20 T N -0.934 113.591 114.554 -0.049 0.000 2.934 20 T HA 0.764 5.114 4.350 -0.001 0.000 0.283 20 T C -0.177 174.485 174.700 -0.063 0.000 1.005 20 T CA -0.610 61.337 62.100 -0.256 0.000 1.041 20 T CB 0.275 68.894 68.868 -0.417 0.000 1.042 20 T HN 0.591 nan 8.240 nan 0.000 0.505 21 F N -1.720 118.072 119.950 -0.264 0.000 2.686 21 F HA 0.620 5.147 4.527 -0.001 0.000 0.311 21 F C -1.325 174.391 175.800 -0.139 0.000 1.128 21 F CA -1.422 56.481 58.000 -0.161 0.000 0.946 21 F CB 0.849 39.775 39.000 -0.124 0.000 1.336 21 F HN 0.375 nan 8.300 nan 0.000 0.457 22 D N 1.999 122.456 120.400 0.095 0.000 2.351 22 D HA 0.506 5.145 4.640 -0.001 0.000 0.251 22 D C -0.346 176.029 176.300 0.126 0.000 1.137 22 D CA 0.338 54.349 54.000 0.018 0.000 0.879 22 D CB 1.772 42.600 40.800 0.047 0.000 1.181 22 D HN 0.896 nan 8.370 nan 0.000 0.448 23 A N 3.394 126.227 122.820 0.022 0.000 2.386 23 A HA 0.731 5.051 4.320 -0.001 0.000 0.308 23 A C -2.518 175.118 177.584 0.086 0.000 1.128 23 A CA -1.342 50.784 52.037 0.148 0.000 0.789 23 A CB 1.110 20.236 19.000 0.209 0.000 1.325 23 A HN 0.277 nan 8.150 nan 0.000 0.437 24 P HA 0.447 nan 4.420 nan 0.000 0.274 24 P C 0.808 178.122 177.300 0.023 0.000 1.256 24 P CA 1.223 64.347 63.100 0.041 0.000 0.795 24 P CB 0.631 32.349 31.700 0.031 0.000 1.038 25 G N 0.009 108.818 108.800 0.014 0.000 2.168 25 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.257 25 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.257 25 G C 0.841 175.748 174.900 0.011 0.000 0.997 25 G CA 0.585 45.690 45.100 0.009 0.000 0.708 25 G HN 1.113 nan 8.290 nan 0.000 0.520 26 G N -1.610 107.197 108.800 0.012 0.000 2.143 26 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.249 26 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.249 26 G C 0.360 175.268 174.900 0.012 0.000 0.981 26 G CA 1.000 46.105 45.100 0.008 0.000 0.665 26 G HN 1.041 nan 8.290 nan 0.000 0.528 27 M N -0.080 119.533 119.600 0.022 0.000 2.314 27 M HA 0.465 4.944 4.480 -0.001 0.000 0.342 27 M C 0.456 176.748 176.300 -0.013 0.000 1.171 27 M CA -0.148 55.175 55.300 0.040 0.000 1.098 27 M CB 1.318 33.974 32.600 0.094 0.000 1.559 27 M HN 0.038 nan 8.290 nan 0.000 0.459 28 K N 0.807 121.178 120.400 -0.049 0.000 2.182 28 K HA 0.619 4.939 4.320 -0.001 0.000 0.262 28 K C -0.142 176.207 176.600 -0.418 0.000 0.957 28 K CA -0.601 55.545 56.287 -0.234 0.000 0.842 28 K CB 1.817 34.197 32.500 -0.199 0.000 1.099 28 K HN 0.853 nan 8.250 nan 0.000 0.438 29 G N 1.541 109.781 108.800 -0.933 0.000 2.417 29 G HA2 0.521 4.481 3.960 -0.001 0.000 0.334 29 G HA3 0.521 4.481 3.960 -0.001 0.000 0.334 29 G C -1.489 172.546 174.900 -1.442 0.000 1.150 29 G CA -0.379 43.770 45.100 -1.586 0.000 0.923 29 G HN 0.417 nan 8.290 nan 0.000 0.485 30 Y N 0.221 120.129 120.300 -0.654 0.000 2.346 30 Y HA 0.428 4.977 4.550 -0.001 0.000 0.332 30 Y C -0.272 175.680 175.900 0.086 0.000 0.985 30 Y CA -0.883 57.108 58.100 -0.181 0.000 1.112 30 Y CB 2.383 40.747 38.460 -0.160 0.000 1.170 30 Y HN 0.496 nan 8.280 nan 0.000 0.447 31 L N 3.401 124.810 121.223 0.311 0.000 2.289 31 L HA 0.946 5.285 4.340 -0.001 0.000 0.285 31 L C 0.032 176.946 176.870 0.074 0.000 1.049 31 L CA 0.306 55.239 54.840 0.156 0.000 0.804 31 L CB 0.745 42.827 42.059 0.037 0.000 1.195 31 L HN 0.749 nan 8.230 nan 0.000 0.428 32 G N 3.763 112.579 108.800 0.027 0.000 2.870 32 G HA2 0.614 4.573 3.960 -0.001 0.000 0.299 32 G HA3 0.614 4.573 3.960 -0.001 0.000 0.299 32 G C -1.641 173.263 174.900 0.007 0.000 1.324 32 G CA -0.761 44.351 45.100 0.020 0.000 0.808 32 G HN 0.489 nan 8.290 nan 0.000 0.535 33 K N -0.901 119.517 120.400 0.030 0.000 2.502 33 K HA 0.414 4.733 4.320 -0.001 0.000 0.257 33 K C -2.173 174.494 176.600 0.112 0.000 0.938 33 K CA -0.762 55.555 56.287 0.051 0.000 0.819 33 K CB 3.033 35.539 32.500 0.011 0.000 1.333 33 K HN 0.510 nan 8.250 nan 0.000 0.434 34 Y N 3.617 123.922 120.300 0.009 0.000 2.376 34 Y HA 0.171 4.720 4.550 -0.001 0.000 0.326 34 Y C 0.259 176.174 175.900 0.024 0.000 0.970 34 Y CA 0.166 58.275 58.100 0.015 0.000 1.248 34 Y CB 0.298 38.771 38.460 0.022 0.000 1.117 34 Y HN 0.860 nan 8.280 nan 0.000 0.476 35 Q N 2.002 121.585 119.800 -0.362 0.000 1.541 35 Q HA -0.310 4.030 4.340 -0.001 0.000 0.326 35 Q C -0.256 175.686 176.000 -0.097 0.000 0.865 35 Q CA 1.821 57.448 55.803 -0.294 0.000 0.872 35 Q CB -0.985 27.512 28.738 -0.402 0.000 3.307 35 Q HN 0.772 nan 8.270 nan 0.000 0.602 36 D N 0.464 120.841 120.400 -0.039 0.000 2.363 36 D HA 0.176 4.816 4.640 -0.001 0.000 0.214 36 D C 0.209 176.571 176.300 0.103 0.000 1.093 36 D CA 0.161 54.182 54.000 0.034 0.000 0.837 36 D CB 0.207 41.033 40.800 0.043 0.000 0.948 36 D HN 0.189 nan 8.370 nan 0.000 0.507 37 M N 1.378 121.047 119.600 0.116 0.000 2.144 37 M HA 0.403 4.882 4.480 -0.001 0.000 0.356 37 M C 0.154 176.533 176.300 0.132 0.000 1.217 37 M CA -0.368 55.038 55.300 0.178 0.000 1.087 37 M CB 1.337 34.079 32.600 0.237 0.000 1.609 37 M HN -0.134 nan 8.290 nan 0.000 0.467 38 G N 3.957 112.813 108.800 0.093 0.000 2.432 38 G HA2 0.514 4.473 3.960 -0.001 0.000 0.257 38 G HA3 0.514 4.473 3.960 -0.001 0.000 0.257 38 G C -0.828 174.079 174.900 0.012 0.000 1.238 38 G CA -0.444 44.651 45.100 -0.008 0.000 0.838 38 G HN 0.879 nan 8.290 nan 0.000 0.547 39 V N -0.575 119.321 119.914 -0.031 0.000 3.049 39 V HA 0.930 5.050 4.120 -0.001 0.000 0.309 39 V C -0.198 175.838 176.094 -0.098 0.000 1.148 39 V CA -0.648 61.603 62.300 -0.083 0.000 0.990 39 V CB 1.746 33.547 31.823 -0.037 0.000 1.039 39 V HN 1.080 nan 8.190 nan 0.000 0.430 40 T N 1.210 115.671 114.554 -0.155 0.000 2.829 40 T HA 0.839 5.188 4.350 -0.001 0.000 0.280 40 T C -0.603 173.996 174.700 -0.168 0.000 0.999 40 T CA -0.466 61.564 62.100 -0.118 0.000 0.983 40 T CB 1.451 70.282 68.868 -0.063 0.000 0.968 40 T HN 0.768 nan 8.240 nan 0.000 0.446 41 I N 2.443 122.866 120.570 -0.245 0.000 2.509 41 I HA 0.454 4.623 4.170 -0.001 0.000 0.293 41 I C -1.280 174.607 176.117 -0.383 0.000 1.020 41 I CA -1.268 59.928 61.300 -0.172 0.000 1.088 41 I CB 1.924 39.879 38.000 -0.075 0.000 1.267 41 I HN 0.663 nan 8.210 nan 0.000 0.430 42 Y N 5.607 125.949 120.300 0.070 0.000 2.331 42 Y HA 0.436 4.985 4.550 -0.001 0.000 0.334 42 Y C -0.373 175.563 175.900 0.061 0.000 0.960 42 Y CA -0.843 57.285 58.100 0.046 0.000 1.130 42 Y CB 1.744 40.222 38.460 0.030 0.000 1.164 42 Y HN 0.347 nan 8.280 nan 0.000 0.458 43 L N 4.751 126.092 121.223 0.196 0.000 2.319 43 L HA 0.374 4.713 4.340 -0.001 0.000 0.280 43 L C 0.635 177.584 176.870 0.132 0.000 1.099 43 L CA -0.036 54.896 54.840 0.153 0.000 0.828 43 L CB 0.459 42.629 42.059 0.185 0.000 1.150 43 L HN 0.798 nan 8.230 nan 0.000 0.442 44 T N 2.554 117.182 114.554 0.124 0.000 2.802 44 T HA 0.269 4.618 4.350 -0.001 0.000 0.305 44 T C -1.770 172.976 174.700 0.077 0.000 1.053 44 T CA -1.056 61.103 62.100 0.098 0.000 1.058 44 T CB 0.432 69.361 68.868 0.101 0.000 0.988 44 T HN 0.545 nan 8.240 nan 0.000 0.539 45 P HA -0.061 nan 4.420 nan 0.000 0.217 45 P C 1.008 178.336 177.300 0.047 0.000 1.150 45 P CA 1.366 64.489 63.100 0.039 0.000 0.832 45 P CB -0.233 31.480 31.700 0.022 0.000 0.787 46 D N -1.976 118.461 120.400 0.062 0.000 2.350 46 D HA -0.013 4.626 4.640 -0.001 0.000 0.216 46 D C 1.535 177.889 176.300 0.090 0.000 0.968 46 D CA 0.918 54.966 54.000 0.080 0.000 0.894 46 D CB -1.096 39.772 40.800 0.113 0.000 0.909 46 D HN 0.170 nan 8.370 nan 0.000 0.520 47 G N 0.529 109.382 108.800 0.089 0.000 2.196 47 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.268 47 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.268 47 G C 0.952 175.878 174.900 0.042 0.000 0.975 47 G CA 0.733 45.871 45.100 0.064 0.000 0.648 47 G HN 0.491 nan 8.290 nan 0.000 0.538 48 K N -0.095 120.347 120.400 0.071 0.000 2.372 48 K HA 0.296 4.615 4.320 -0.001 0.000 0.200 48 K C 0.165 176.541 176.600 -0.373 0.000 1.022 48 K CA 0.105 56.333 56.287 -0.099 0.000 1.125 48 K CB 0.432 32.871 32.500 -0.101 0.000 0.855 48 K HN 0.641 nan 8.250 nan 0.000 0.524 49 H N -0.755 118.316 119.070 0.002 0.000 2.980 49 H HA 0.604 5.159 4.556 -0.001 0.000 0.367 49 H C -1.274 174.060 175.328 0.010 0.000 1.206 49 H CA -0.955 55.095 56.048 0.003 0.000 1.126 49 H CB 2.029 31.797 29.762 0.010 0.000 1.838 49 H HN 0.065 nan 8.280 nan 0.000 0.552 50 A N 1.577 124.471 122.820 0.124 0.000 2.486 50 A HA 0.685 5.004 4.320 -0.001 0.000 0.300 50 A C -1.354 176.287 177.584 0.094 0.000 1.048 50 A CA -0.576 51.510 52.037 0.082 0.000 0.696 50 A CB 1.006 19.998 19.000 -0.012 0.000 1.278 50 A HN 0.579 nan 8.150 nan 0.000 0.405 51 I N 1.447 122.097 120.570 0.133 0.000 2.406 51 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 51 I C 0.354 176.565 176.117 0.156 0.000 0.999 51 I CA -0.484 60.899 61.300 0.138 0.000 1.124 51 I CB 2.111 40.203 38.000 0.153 0.000 1.289 51 I HN 0.535 nan 8.210 nan 0.000 0.441 52 S N 4.547 120.300 115.700 0.090 0.000 2.422 52 S HA 0.847 5.316 4.470 -0.001 0.000 0.298 52 S C -0.040 174.602 174.600 0.071 0.000 1.118 52 S CA -0.031 58.200 58.200 0.052 0.000 1.083 52 S CB 0.450 63.650 63.200 -0.001 0.000 0.971 52 S HN 0.964 nan 8.310 nan 0.000 0.478 53 G N 3.566 112.400 108.800 0.056 0.000 2.356 53 G HA2 0.356 4.315 3.960 -0.001 0.000 0.281 53 G HA3 0.356 4.315 3.960 -0.001 0.000 0.281 53 G C -2.324 172.505 174.900 -0.118 0.000 1.246 53 G CA -0.625 44.504 45.100 0.047 0.000 0.889 53 G HN 0.524 nan 8.290 nan 0.000 0.486 54 Y N 0.227 120.643 120.300 0.194 0.000 2.341 54 Y HA 0.703 5.253 4.550 -0.001 0.000 0.338 54 Y C 0.596 176.560 175.900 0.106 0.000 0.965 54 Y CA -0.680 57.507 58.100 0.145 0.000 1.108 54 Y CB 2.103 40.627 38.460 0.106 0.000 1.180 54 Y HN 0.581 nan 8.280 nan 0.000 0.458 55 M N 4.131 123.779 119.600 0.080 0.000 2.188 55 M HA 0.484 4.964 4.480 -0.001 0.000 0.357 55 M C -1.928 174.329 176.300 -0.072 0.000 1.204 55 M CA -0.307 54.974 55.300 -0.033 0.000 1.095 55 M CB 0.720 33.163 32.600 -0.262 0.000 1.604 55 M HN 0.692 nan 8.290 nan 0.000 0.464 56 Y N 3.139 123.444 120.300 0.007 0.000 2.509 56 Y HA 0.447 4.996 4.550 -0.001 0.000 0.341 56 Y C 0.125 176.025 175.900 -0.000 0.000 1.038 56 Y CA -0.782 57.329 58.100 0.019 0.000 1.089 56 Y CB 1.357 39.829 38.460 0.020 0.000 1.241 56 Y HN 0.760 nan 8.280 nan 0.000 0.468 57 N N -0.295 118.494 118.700 0.148 0.000 2.671 57 N HA 0.199 4.938 4.740 -0.001 0.000 0.303 57 N C 0.301 175.862 175.510 0.085 0.000 1.277 57 N CA -0.615 52.486 53.050 0.085 0.000 0.933 57 N CB 0.480 38.997 38.487 0.051 0.000 1.190 57 N HN 0.693 nan 8.380 nan 0.000 0.600 58 E N -0.337 119.894 120.200 0.052 0.000 2.160 58 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 58 E C 0.792 177.418 176.600 0.042 0.000 0.991 58 E CA 1.207 57.631 56.400 0.040 0.000 0.810 58 E CB -0.047 29.668 29.700 0.026 0.000 0.742 58 E HN 0.535 nan 8.360 nan 0.000 0.466 59 K N -0.838 119.590 120.400 0.047 0.000 2.486 59 K HA 0.029 4.348 4.320 -0.001 0.000 0.194 59 K C 1.055 177.693 176.600 0.064 0.000 1.033 59 K CA 0.519 56.833 56.287 0.045 0.000 1.004 59 K CB 0.518 33.039 32.500 0.037 0.000 0.798 59 K HN 0.246 nan 8.250 nan 0.000 0.495 60 G N 2.272 111.131 108.800 0.099 0.000 2.157 60 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 60 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 60 G C -0.221 174.807 174.900 0.213 0.000 0.979 60 G CA 0.029 45.223 45.100 0.156 0.000 0.650 60 G HN 0.443 nan 8.290 nan 0.000 0.529 61 E N 0.565 120.841 120.200 0.127 0.000 2.316 61 E HA 0.260 4.609 4.350 -0.001 0.000 0.275 61 E C 0.070 176.633 176.600 -0.061 0.000 1.029 61 E CA -0.696 55.735 56.400 0.052 0.000 0.871 61 E CB 0.257 29.968 29.700 0.019 0.000 1.022 61 E HN 0.156 nan 8.360 nan 0.000 0.418 62 N N 5.650 124.227 118.700 -0.206 0.000 2.508 62 N HA 0.020 4.759 4.740 -0.001 0.000 0.253 62 N C 0.871 176.228 175.510 -0.254 0.000 1.145 62 N CA 0.111 52.812 53.050 -0.581 0.000 0.973 62 N CB 0.245 38.433 38.487 -0.499 0.000 1.305 62 N HN 0.635 nan 8.380 nan 0.000 0.506 63 L N 1.403 122.509 121.223 -0.194 0.000 2.131 63 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 63 L C 2.057 178.900 176.870 -0.045 0.000 1.092 63 L CA 0.822 55.618 54.840 -0.073 0.000 0.759 63 L CB -0.288 41.760 42.059 -0.019 0.000 0.903 63 L HN 0.407 nan 8.230 nan 0.000 0.435 64 S N -0.019 115.671 115.700 -0.018 0.000 2.368 64 S HA -0.175 4.294 4.470 -0.001 0.000 0.224 64 S C 1.731 176.338 174.600 0.011 0.000 1.029 64 S CA 1.644 59.858 58.200 0.024 0.000 0.988 64 S CB -0.350 62.886 63.200 0.060 0.000 0.838 64 S HN 0.470 nan 8.310 nan 0.000 0.462 65 N N 1.175 119.911 118.700 0.060 0.000 2.142 65 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 65 N C 1.592 177.113 175.510 0.018 0.000 1.023 65 N CA 1.982 55.081 53.050 0.081 0.000 0.852 65 N CB -0.532 37.993 38.487 0.063 0.000 0.998 65 N HN 0.230 nan 8.380 nan 0.000 0.424 66 T N 0.682 115.223 114.554 -0.023 0.000 2.720 66 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 66 T C 1.754 176.416 174.700 -0.064 0.000 1.037 66 T CA 1.288 63.367 62.100 -0.035 0.000 1.144 66 T CB -0.424 68.419 68.868 -0.043 0.000 0.864 66 T HN 0.222 nan 8.240 nan 0.000 0.444 67 L N 0.883 122.041 121.223 -0.109 0.000 2.027 67 L HA 0.111 4.450 4.340 -0.001 0.000 0.206 67 L C 2.168 178.923 176.870 -0.191 0.000 1.074 67 L CA 1.487 56.211 54.840 -0.194 0.000 0.745 67 L CB -0.590 41.263 42.059 -0.343 0.000 0.898 67 L HN 0.254 nan 8.230 nan 0.000 0.433 68 I N -0.450 120.027 120.570 -0.155 0.000 2.264 68 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 68 I C 2.325 178.332 176.117 -0.182 0.000 1.111 68 I CA 1.461 62.654 61.300 -0.178 0.000 1.382 68 I CB -0.338 37.610 38.000 -0.087 0.000 1.060 68 I HN 0.404 nan 8.210 nan 0.000 0.418 69 E N 0.559 120.750 120.200 -0.015 0.000 2.112 69 E HA -0.217 4.132 4.350 -0.001 0.000 0.190 69 E C 2.131 178.736 176.600 0.008 0.000 0.979 69 E CA 0.757 57.221 56.400 0.107 0.000 0.814 69 E CB -0.009 29.769 29.700 0.130 0.000 0.762 69 E HN 0.372 nan 8.360 nan 0.000 0.460 70 K N 0.840 121.212 120.400 -0.048 0.000 2.062 70 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 70 K C 1.804 178.352 176.600 -0.086 0.000 1.051 70 K CA 1.111 57.361 56.287 -0.061 0.000 0.941 70 K CB 0.286 32.743 32.500 -0.071 0.000 0.719 70 K HN -0.063 nan 8.250 nan 0.000 0.440 71 E N 0.116 120.237 120.200 -0.132 0.000 2.190 71 E HA 0.008 4.357 4.350 -0.001 0.000 0.191 71 E C 1.989 178.489 176.600 -0.167 0.000 0.978 71 E CA 0.675 56.989 56.400 -0.143 0.000 0.839 71 E CB 0.307 29.903 29.700 -0.174 0.000 0.787 71 E HN 0.411 nan 8.360 nan 0.000 0.473 72 I N -1.013 119.402 120.570 -0.258 0.000 3.039 72 I HA -0.064 4.105 4.170 -0.001 0.000 0.270 72 I C 1.836 177.759 176.117 -0.323 0.000 1.150 72 I CA 0.423 61.500 61.300 -0.373 0.000 1.448 72 I CB 0.036 37.652 38.000 -0.641 0.000 1.197 72 I HN 0.002 nan 8.210 nan 0.000 0.450 73 Y N 0.531 120.805 120.300 -0.044 0.000 2.343 73 Y HA 0.146 4.696 4.550 -0.001 0.000 0.294 73 Y C 2.724 178.589 175.900 -0.058 0.000 1.122 73 Y CA 0.496 58.568 58.100 -0.046 0.000 1.173 73 Y CB -0.301 38.132 38.460 -0.046 0.000 1.077 73 Y HN 0.019 nan 8.280 nan 0.000 0.542 74 A N 1.139 124.007 122.820 0.080 0.000 1.903 74 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 74 A C -0.348 177.231 177.584 -0.008 0.000 1.191 74 A CA 2.041 54.081 52.037 0.005 0.000 0.638 74 A CB -1.862 17.124 19.000 -0.024 0.000 0.823 74 A HN 0.292 nan 8.150 nan 0.000 0.451 75 P HA -0.073 nan 4.420 nan 0.000 0.218 75 P C 1.740 179.044 177.300 0.007 0.000 1.149 75 P CA 1.626 64.722 63.100 -0.007 0.000 0.817 75 P CB -0.148 31.541 31.700 -0.019 0.000 0.785 76 A N 0.127 122.962 122.820 0.024 0.000 1.881 76 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 76 A C 2.170 179.768 177.584 0.024 0.000 1.215 76 A CA 2.373 54.430 52.037 0.034 0.000 0.648 76 A CB -1.816 17.228 19.000 0.072 0.000 0.832 76 A HN 0.334 nan 8.150 nan 0.000 0.455 77 G N -2.371 106.441 108.800 0.019 0.000 3.605 77 G HA2 0.307 4.266 3.960 -0.001 0.000 0.277 77 G HA3 0.307 4.266 3.960 -0.001 0.000 0.277 77 G C 1.044 175.975 174.900 0.053 0.000 1.093 77 G CA 0.409 45.527 45.100 0.030 0.000 0.821 77 G HN 0.473 nan 8.290 nan 0.000 0.532 78 R N -0.022 120.500 120.500 0.037 0.000 2.075 78 R HA -0.058 4.281 4.340 -0.001 0.000 0.232 78 R C 2.259 178.622 176.300 0.105 0.000 1.126 78 R CA 1.526 57.663 56.100 0.062 0.000 0.963 78 R CB 0.088 30.407 30.300 0.031 0.000 0.858 78 R HN 0.303 nan 8.270 nan 0.000 0.435 79 E N -0.081 120.155 120.200 0.061 0.000 2.106 79 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 79 E C 1.774 178.396 176.600 0.038 0.000 0.984 79 E CA 1.276 57.702 56.400 0.044 0.000 0.806 79 E CB 0.053 29.764 29.700 0.018 0.000 0.750 79 E HN 0.159 nan 8.360 nan 0.000 0.458 80 M N -0.655 118.969 119.600 0.040 0.000 2.117 80 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 80 M C 2.207 178.518 176.300 0.019 0.000 1.065 80 M CA 1.252 56.553 55.300 0.001 0.000 1.114 80 M CB -1.398 31.193 32.600 -0.014 0.000 1.361 80 M HN 0.403 nan 8.290 nan 0.000 0.408 81 W N 1.528 122.760 121.300 -0.114 0.000 2.338 81 W HA -0.258 4.401 4.660 -0.001 0.000 0.304 81 W C 1.997 178.431 176.519 -0.141 0.000 1.212 81 W CA 1.462 58.731 57.345 -0.125 0.000 1.264 81 W CB -0.242 29.200 29.460 -0.029 0.000 1.142 81 W HN 0.387 nan 8.180 nan 0.000 0.512 82 Q N -0.150 119.689 119.800 0.066 0.000 2.084 82 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 82 Q C 2.301 178.239 176.000 -0.104 0.000 0.978 82 Q CA 1.720 57.513 55.803 -0.016 0.000 0.844 82 Q CB -0.329 28.435 28.738 0.043 0.000 0.898 82 Q HN 0.261 nan 8.270 nan 0.000 0.426 83 R N -0.101 120.338 120.500 -0.101 0.000 2.096 83 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 83 R C 2.229 178.415 176.300 -0.190 0.000 1.127 83 R CA 1.349 57.382 56.100 -0.111 0.000 0.968 83 R CB -0.175 30.078 30.300 -0.080 0.000 0.861 83 R HN 0.317 nan 8.270 nan 0.000 0.440 84 M N 0.156 119.531 119.600 -0.374 0.000 2.132 84 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 84 M C 2.329 178.300 176.300 -0.549 0.000 1.065 84 M CA 1.293 56.195 55.300 -0.662 0.000 1.122 84 M CB -0.192 31.581 32.600 -1.378 0.000 1.365 84 M HN 0.058 nan 8.290 nan 0.000 0.411 85 E N 0.988 120.889 120.200 -0.499 0.000 2.153 85 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 85 E C 1.465 178.194 176.600 0.216 0.000 0.988 85 E CA 1.427 57.793 56.400 -0.057 0.000 0.811 85 E CB -0.029 29.604 29.700 -0.112 0.000 0.746 85 E HN 0.615 nan 8.360 nan 0.000 0.466 86 Q N 0.119 119.931 119.800 0.020 0.000 2.403 86 Q HA 0.099 4.439 4.340 -0.001 0.000 0.203 86 Q C 0.506 176.432 176.000 -0.123 0.000 0.932 86 Q CA -0.135 55.652 55.803 -0.026 0.000 0.945 86 Q CB 0.592 29.297 28.738 -0.056 0.000 1.045 86 Q HN -0.013 nan 8.270 nan 0.000 0.511 87 S N 0.174 115.844 115.700 -0.050 0.000 2.681 87 S HA 0.182 4.651 4.470 -0.001 0.000 0.270 87 S C -0.090 174.351 174.600 -0.265 0.000 1.209 87 S CA -0.644 57.471 58.200 -0.141 0.000 0.988 87 S CB 0.460 63.651 63.200 -0.015 0.000 1.006 87 S HN 0.259 nan 8.310 nan 0.000 0.558 88 H N 2.173 121.177 119.070 -0.110 0.000 2.923 88 H HA 0.110 4.665 4.556 -0.001 0.000 0.251 88 H C -0.263 174.956 175.328 -0.182 0.000 1.741 88 H CA -0.239 55.667 56.048 -0.235 0.000 1.387 88 H CB -0.517 29.148 29.762 -0.163 0.000 1.740 88 H HN 0.524 nan 8.280 nan 0.000 0.544 89 W N 2.268 123.568 121.300 -0.001 0.000 2.359 89 W HA 0.499 5.159 4.660 -0.001 0.000 0.344 89 W C -1.045 175.456 176.519 -0.030 0.000 1.170 89 W CA -1.078 56.243 57.345 -0.039 0.000 1.296 89 W CB 0.649 30.107 29.460 -0.004 0.000 1.197 89 W HN 0.056 nan 8.180 nan 0.000 0.618 90 L N 3.047 124.427 121.223 0.263 0.000 2.309 90 L HA 0.329 4.668 4.340 -0.001 0.000 0.282 90 L C -0.150 176.950 176.870 0.384 0.000 1.036 90 L CA -1.195 53.763 54.840 0.197 0.000 0.806 90 L CB 1.269 43.363 42.059 0.057 0.000 1.220 90 L HN 0.269 nan 8.230 nan 0.000 0.429 91 L N 3.139 124.583 121.223 0.367 0.000 2.290 91 L HA 0.364 4.704 4.340 -0.001 0.000 0.284 91 L C -0.567 176.456 176.870 0.254 0.000 1.078 91 L CA 0.382 55.435 54.840 0.357 0.000 0.815 91 L CB 0.905 43.181 42.059 0.363 0.000 1.162 91 L HN 0.470 nan 8.230 nan 0.000 0.435 92 D N 4.339 124.863 120.400 0.207 0.000 2.440 92 D HA 0.658 5.297 4.640 -0.001 0.000 0.252 92 D C -0.143 176.212 176.300 0.090 0.000 1.180 92 D CA 0.782 54.899 54.000 0.195 0.000 0.894 92 D CB 0.892 41.855 40.800 0.272 0.000 1.111 92 D HN 0.943 nan 8.370 nan 0.000 0.544 93 G N 2.586 111.433 108.800 0.079 0.000 2.353 93 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.615 93 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.615 93 G C -0.991 173.937 174.900 0.048 0.000 1.280 93 G CA -1.107 44.015 45.100 0.037 0.000 1.000 93 G HN 0.323 nan 8.290 nan 0.000 0.516 94 K N 0.546 120.965 120.400 0.032 0.000 2.401 94 K HA 0.141 4.461 4.320 -0.001 0.000 0.278 94 K C 1.468 178.095 176.600 0.044 0.000 1.018 94 K CA 0.005 56.314 56.287 0.037 0.000 0.981 94 K CB 1.155 33.670 32.500 0.026 0.000 0.933 94 K HN 0.602 nan 8.250 nan 0.000 0.477 95 K N 1.176 121.612 120.400 0.061 0.000 2.209 95 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 95 K C 0.781 177.415 176.600 0.056 0.000 1.048 95 K CA 1.794 58.127 56.287 0.077 0.000 0.940 95 K CB 0.065 32.618 32.500 0.088 0.000 0.729 95 K HN 0.583 nan 8.250 nan 0.000 0.451 96 D N -0.129 120.297 120.400 0.043 0.000 2.388 96 D HA 0.082 4.722 4.640 -0.001 0.000 0.221 96 D C -0.097 176.220 176.300 0.029 0.000 1.133 96 D CA -0.372 53.651 54.000 0.037 0.000 0.831 96 D CB -0.025 40.796 40.800 0.036 0.000 0.962 96 D HN 0.010 nan 8.370 nan 0.000 0.502 97 A N 2.292 125.124 122.820 0.021 0.000 2.548 97 A HA 0.230 4.550 4.320 -0.001 0.000 0.247 97 A C -0.840 176.755 177.584 0.020 0.000 1.067 97 A CA -0.788 51.259 52.037 0.017 0.000 0.757 97 A CB 0.399 19.402 19.000 0.005 0.000 0.996 97 A HN 0.119 nan 8.150 nan 0.000 0.504 98 P HA -0.066 nan 4.420 nan 0.000 0.218 98 P C 0.241 177.566 177.300 0.042 0.000 1.149 98 P CA 1.014 64.136 63.100 0.036 0.000 0.817 98 P CB -0.022 31.700 31.700 0.036 0.000 0.785 99 V N 2.013 121.947 119.914 0.033 0.000 2.350 99 V HA 0.250 4.369 4.120 -0.001 0.000 0.276 99 V C 0.612 176.718 176.094 0.020 0.000 1.028 99 V CA -0.602 61.721 62.300 0.037 0.000 0.860 99 V CB 1.307 33.139 31.823 0.014 0.000 0.990 99 V HN -0.101 nan 8.190 nan 0.000 0.453 100 I N 5.345 125.957 120.570 0.071 0.000 2.359 100 I HA 0.511 4.681 4.170 -0.001 0.000 0.294 100 I C -0.589 175.560 176.117 0.053 0.000 0.987 100 I CA -0.602 60.680 61.300 -0.030 0.000 1.225 100 I CB 1.886 39.861 38.000 -0.041 0.000 1.366 100 I HN 0.274 nan 8.210 nan 0.000 0.466 101 V N 6.879 126.711 119.914 -0.137 0.000 2.531 101 V HA 0.365 4.485 4.120 -0.001 0.000 0.301 101 V C -0.935 175.043 176.094 -0.194 0.000 1.034 101 V CA -0.707 61.604 62.300 0.019 0.000 0.865 101 V CB 1.702 33.579 31.823 0.089 0.000 0.995 101 V HN 0.412 nan 8.190 nan 0.000 0.424 102 Y N 3.003 123.351 120.300 0.079 0.000 2.361 102 Y HA 0.705 5.255 4.550 -0.001 0.000 0.332 102 Y C 0.119 176.081 175.900 0.103 0.000 1.101 102 Y CA -0.579 57.493 58.100 -0.046 0.000 1.137 102 Y CB 2.061 40.420 38.460 -0.169 0.000 1.207 102 Y HN 0.419 nan 8.280 nan 0.000 0.463 103 V N 4.997 125.013 119.914 0.171 0.000 2.623 103 V HA 0.471 4.591 4.120 -0.001 0.000 0.304 103 V C -1.607 174.538 176.094 0.085 0.000 1.054 103 V CA -0.974 61.459 62.300 0.223 0.000 0.882 103 V CB 0.840 32.861 31.823 0.330 0.000 1.002 103 V HN 0.576 nan 8.190 nan 0.000 0.424 104 F N 5.978 126.071 119.950 0.237 0.000 2.404 104 F HA 0.800 5.326 4.527 -0.001 0.000 0.358 104 F C 0.695 176.598 175.800 0.172 0.000 1.120 104 F CA 0.322 58.425 58.000 0.171 0.000 1.144 104 F CB 1.534 40.637 39.000 0.172 0.000 1.133 104 F HN 0.712 nan 8.300 nan 0.000 0.495 105 A N 3.079 126.049 122.820 0.250 0.000 2.454 105 A HA 0.581 4.901 4.320 -0.001 0.000 0.302 105 A C -1.468 176.237 177.584 0.202 0.000 1.079 105 A CA -0.694 51.513 52.037 0.283 0.000 0.731 105 A CB 1.629 20.895 19.000 0.445 0.000 1.299 105 A HN 0.584 nan 8.150 nan 0.000 0.413 106 D N 0.749 121.316 120.400 0.277 0.000 2.342 106 D HA 0.473 5.112 4.640 -0.001 0.000 0.243 106 D C -1.980 174.518 176.300 0.330 0.000 1.019 106 D CA -1.666 52.479 54.000 0.242 0.000 0.864 106 D CB 2.446 43.387 40.800 0.235 0.000 1.315 106 D HN 0.078 nan 8.370 nan 0.000 0.468 107 P HA -0.011 nan 4.420 nan 0.000 0.217 107 P C 0.077 177.391 177.300 0.024 0.000 1.150 107 P CA 0.928 64.106 63.100 0.130 0.000 0.832 107 P CB 0.057 31.619 31.700 -0.230 0.000 0.787 108 F N -0.610 119.481 119.950 0.235 0.000 2.509 108 F HA 0.299 4.825 4.527 -0.001 0.000 0.344 108 F C 0.327 176.204 175.800 0.129 0.000 1.197 108 F CA -0.481 57.619 58.000 0.167 0.000 1.294 108 F CB 0.061 39.129 39.000 0.113 0.000 1.643 108 F HN -0.087 nan 8.300 nan 0.000 0.596 109 C N 3.868 123.304 119.300 0.227 0.000 2.919 109 C HA 0.362 4.822 4.460 -0.001 0.000 0.337 109 C C -1.553 173.518 174.990 0.136 0.000 1.039 109 C CA -1.753 57.371 59.018 0.177 0.000 1.373 109 C CB 0.400 28.278 27.740 0.230 0.000 1.843 109 C HN 0.397 nan 8.230 nan 0.000 0.493 110 P HA -0.146 nan 4.420 nan 0.000 0.215 110 P C 1.123 178.562 177.300 0.231 0.000 1.157 110 P CA 1.787 64.924 63.100 0.062 0.000 0.874 110 P CB -0.019 31.646 31.700 -0.058 0.000 0.790 111 Y N -1.853 118.524 120.300 0.129 0.000 2.352 111 Y HA -0.201 4.348 4.550 -0.001 0.000 0.292 111 Y C 2.538 178.570 175.900 0.220 0.000 1.136 111 Y CA -0.104 58.087 58.100 0.151 0.000 1.227 111 Y CB -0.681 37.852 38.460 0.121 0.000 0.991 111 Y HN 0.024 nan 8.280 nan 0.000 0.545 112 C N 0.204 119.737 119.300 0.389 0.000 2.446 112 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 112 C C 2.431 177.654 174.990 0.388 0.000 1.275 112 C CA 1.154 60.421 59.018 0.416 0.000 1.727 112 C CB -0.800 27.185 27.740 0.408 0.000 2.010 112 C HN 0.554 nan 8.230 nan 0.000 0.486 113 E N 0.228 120.574 120.200 0.242 0.000 2.072 113 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 113 E C 2.277 179.017 176.600 0.233 0.000 0.985 113 E CA 1.126 57.603 56.400 0.127 0.000 0.801 113 E CB -0.188 29.509 29.700 -0.007 0.000 0.750 113 E HN 0.661 nan 8.360 nan 0.000 0.452 114 Q N -0.398 119.559 119.800 0.262 0.000 2.119 114 Q HA -0.155 4.184 4.340 -0.001 0.000 0.201 114 Q C 1.968 178.121 176.000 0.255 0.000 0.972 114 Q CA 1.049 56.995 55.803 0.239 0.000 0.847 114 Q CB -0.131 28.752 28.738 0.242 0.000 0.903 114 Q HN 0.268 nan 8.270 nan 0.000 0.433 115 F N -0.280 119.776 119.950 0.175 0.000 2.146 115 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 115 F C 1.809 177.710 175.800 0.167 0.000 1.096 115 F CA 1.137 59.217 58.000 0.133 0.000 1.275 115 F CB -0.462 38.619 39.000 0.135 0.000 1.008 115 F HN 0.143 nan 8.300 nan 0.000 0.480 116 W N 1.607 122.839 121.300 -0.115 0.000 2.335 116 W HA -0.237 4.422 4.660 -0.002 0.000 0.311 116 W C 2.362 178.760 176.519 -0.202 0.000 1.213 116 W CA 2.192 59.410 57.345 -0.212 0.000 1.274 116 W CB -0.379 29.026 29.460 -0.092 0.000 1.148 116 W HN 0.023 nan 8.180 nan 0.000 0.498 117 Q N 0.106 120.024 119.800 0.198 0.000 2.050 117 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 117 Q C 2.136 178.072 176.000 -0.106 0.000 0.980 117 Q CA 2.049 57.893 55.803 0.069 0.000 0.840 117 Q CB -0.969 27.871 28.738 0.170 0.000 0.898 117 Q HN 0.573 nan 8.270 nan 0.000 0.424 118 Q N -0.009 119.747 119.800 -0.074 0.000 2.135 118 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 118 Q C 1.836 177.818 176.000 -0.029 0.000 0.981 118 Q CA 1.424 57.210 55.803 -0.027 0.000 0.856 118 Q CB -0.163 28.589 28.738 0.024 0.000 0.902 118 Q HN 0.348 nan 8.270 nan 0.000 0.425 119 A N 0.567 123.204 122.820 -0.306 0.000 2.167 119 A HA -0.073 4.247 4.320 -0.001 0.000 0.214 119 A C 1.704 179.207 177.584 -0.136 0.000 1.151 119 A CA 0.231 52.122 52.037 -0.243 0.000 0.735 119 A CB -0.080 18.534 19.000 -0.643 0.000 0.802 119 A HN 0.095 nan 8.150 nan 0.000 0.467 120 R N 0.327 120.642 120.500 -0.308 0.000 2.133 120 R HA -0.173 4.166 4.340 -0.001 0.000 0.245 120 R C -0.561 175.621 176.300 -0.195 0.000 1.137 120 R CA 2.124 58.023 56.100 -0.334 0.000 0.947 120 R CB -2.364 27.733 30.300 -0.337 0.000 0.865 120 R HN 0.373 nan 8.270 nan 0.000 0.437 121 P HA -0.185 nan 4.420 nan 0.000 0.216 121 P C 1.313 178.432 177.300 -0.301 0.000 1.153 121 P CA 1.246 64.137 63.100 -0.348 0.000 0.858 121 P CB -0.279 31.029 31.700 -0.653 0.000 0.789 122 W N -1.227 119.981 121.300 -0.153 0.000 2.476 122 W HA -0.016 4.644 4.660 -0.001 0.000 0.281 122 W C 1.963 178.403 176.519 -0.132 0.000 1.230 122 W CA 0.545 57.814 57.345 -0.127 0.000 1.287 122 W CB -0.949 28.436 29.460 -0.124 0.000 1.108 122 W HN -0.193 nan 8.180 nan 0.000 0.567 123 V N 0.651 120.599 119.914 0.056 0.000 2.323 123 V HA -0.247 3.873 4.120 -0.001 0.000 0.244 123 V C 1.822 177.886 176.094 -0.049 0.000 1.041 123 V CA 1.951 64.230 62.300 -0.036 0.000 1.025 123 V CB -0.818 30.917 31.823 -0.145 0.000 0.656 123 V HN -0.056 nan 8.190 nan 0.000 0.451 124 D N 0.531 120.880 120.400 -0.086 0.000 2.219 124 D HA -0.105 4.534 4.640 -0.001 0.000 0.205 124 D C 2.333 178.597 176.300 -0.060 0.000 0.970 124 D CA 1.627 55.580 54.000 -0.078 0.000 0.851 124 D CB -0.164 40.574 40.800 -0.103 0.000 0.943 124 D HN 0.608 nan 8.370 nan 0.000 0.488 125 S N -0.821 114.841 115.700 -0.065 0.000 2.522 125 S HA 0.167 4.636 4.470 -0.001 0.000 0.227 125 S C 1.799 176.387 174.600 -0.020 0.000 0.986 125 S CA 0.828 58.995 58.200 -0.056 0.000 0.929 125 S CB 0.207 63.357 63.200 -0.084 0.000 0.769 125 S HN 0.298 nan 8.310 nan 0.000 0.529 126 G N 1.547 110.344 108.800 -0.005 0.000 2.157 126 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.248 126 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.248 126 G C 0.654 175.570 174.900 0.026 0.000 0.979 126 G CA 0.506 45.611 45.100 0.009 0.000 0.650 126 G HN 0.578 nan 8.290 nan 0.000 0.529 127 K N -0.414 120.015 120.400 0.048 0.000 2.137 127 K HA 0.361 4.680 4.320 -0.001 0.000 0.202 127 K C 0.696 177.334 176.600 0.064 0.000 1.052 127 K CA 1.333 57.663 56.287 0.073 0.000 0.961 127 K CB 0.134 32.715 32.500 0.134 0.000 0.741 127 K HN 0.296 nan 8.250 nan 0.000 0.452 128 V N 2.212 122.165 119.914 0.064 0.000 2.680 128 V HA 0.215 4.335 4.120 -0.001 0.000 0.309 128 V C -1.120 174.965 176.094 -0.015 0.000 1.052 128 V CA -0.916 61.394 62.300 0.016 0.000 0.908 128 V CB 1.675 33.498 31.823 0.001 0.000 1.001 128 V HN 0.303 nan 8.190 nan 0.000 0.431 129 Q N 3.956 123.726 119.800 -0.050 0.000 2.330 129 Q HA 0.752 5.091 4.340 -0.001 0.000 0.269 129 Q C -1.616 174.312 176.000 -0.120 0.000 1.022 129 Q CA -0.744 55.017 55.803 -0.070 0.000 0.796 129 Q CB 2.292 30.981 28.738 -0.082 0.000 1.271 129 Q HN 0.602 nan 8.270 nan 0.000 0.450 130 L N 3.063 124.246 121.223 -0.066 0.000 2.292 130 L HA 0.525 4.864 4.340 -0.001 0.000 0.284 130 L C -0.003 176.825 176.870 -0.070 0.000 1.065 130 L CA -0.630 54.186 54.840 -0.040 0.000 0.806 130 L CB 1.061 43.169 42.059 0.082 0.000 1.175 130 L HN 0.594 nan 8.230 nan 0.000 0.431 131 R N 2.139 122.492 120.500 -0.245 0.000 2.320 131 R HA 0.351 4.690 4.340 -0.001 0.000 0.319 131 R C -0.832 175.456 176.300 -0.020 0.000 0.969 131 R CA -0.500 55.444 56.100 -0.259 0.000 0.857 131 R CB 1.569 31.225 30.300 -1.073 0.000 1.160 131 R HN 0.492 nan 8.270 nan 0.000 0.491 132 T N 4.481 119.100 114.554 0.108 0.000 2.771 132 T HA 0.324 4.673 4.350 -0.001 0.000 0.291 132 T C 0.145 174.800 174.700 -0.075 0.000 0.954 132 T CA -0.388 61.716 62.100 0.007 0.000 1.045 132 T CB 0.757 69.569 68.868 -0.094 0.000 0.917 132 T HN 0.275 nan 8.240 nan 0.000 0.484 133 L N 4.591 125.699 121.223 -0.191 0.000 2.283 133 L HA 0.429 4.768 4.340 -0.001 0.000 0.281 133 L C -0.013 176.751 176.870 -0.176 0.000 1.033 133 L CA -0.628 54.077 54.840 -0.224 0.000 0.848 133 L CB 0.596 42.333 42.059 -0.537 0.000 1.226 133 L HN 0.414 nan 8.230 nan 0.000 0.429 134 L N 4.218 125.322 121.223 -0.198 0.000 2.439 134 L HA 0.447 4.786 4.340 -0.001 0.000 0.269 134 L C 0.154 177.007 176.870 -0.030 0.000 1.179 134 L CA -0.323 54.396 54.840 -0.203 0.000 0.828 134 L CB 1.157 43.025 42.059 -0.318 0.000 1.106 134 L HN 0.412 nan 8.230 nan 0.000 0.467 135 V N -0.957 118.970 119.914 0.023 0.000 3.078 135 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 135 V C -0.160 175.975 176.094 0.069 0.000 1.138 135 V CA -0.562 61.784 62.300 0.078 0.000 1.007 135 V CB 1.857 33.767 31.823 0.145 0.000 1.045 135 V HN 0.752 nan 8.190 nan 0.000 0.432 136 G N 0.443 109.286 108.800 0.071 0.000 3.749 136 G HA2 0.572 4.532 3.960 -0.001 0.000 0.339 136 G HA3 0.572 4.532 3.960 -0.001 0.000 0.339 136 G C 0.010 174.958 174.900 0.080 0.000 1.513 136 G CA 0.243 45.394 45.100 0.086 0.000 1.035 136 G HN 1.810 nan 8.290 nan 0.000 0.480 137 V N -0.457 119.514 119.914 0.094 0.000 3.485 137 V HA 0.376 4.495 4.120 -0.001 0.000 0.280 137 V C 1.719 177.855 176.094 0.069 0.000 1.495 137 V CA 0.341 62.684 62.300 0.071 0.000 1.018 137 V CB -0.582 31.279 31.823 0.064 0.000 0.818 137 V HN 0.442 nan 8.190 nan 0.000 0.436 138 I N 0.034 120.663 120.570 0.100 0.000 2.296 138 I HA 0.173 4.342 4.170 -0.001 0.000 0.242 138 I C 1.140 177.274 176.117 0.029 0.000 1.087 138 I CA 0.994 62.344 61.300 0.083 0.000 1.393 138 I CB 0.058 38.139 38.000 0.135 0.000 1.093 138 I HN 0.181 nan 8.210 nan 0.000 0.421 139 K N 0.306 120.710 120.400 0.005 0.000 2.295 139 K HA 0.342 4.661 4.320 -0.001 0.000 0.239 139 K C -1.949 174.586 176.600 -0.109 0.000 0.991 139 K CA -1.942 54.264 56.287 -0.134 0.000 0.845 139 K CB 0.774 33.015 32.500 -0.432 0.000 1.197 139 K HN -0.337 nan 8.250 nan 0.000 0.441 140 P HA -0.167 nan 4.420 nan 0.000 0.216 140 P C 0.770 178.034 177.300 -0.060 0.000 1.150 140 P CA 1.339 64.392 63.100 -0.079 0.000 0.837 140 P CB 0.437 32.087 31.700 -0.083 0.000 0.786 141 E N -1.147 118.979 120.200 -0.123 0.000 2.489 141 E HA 0.018 4.368 4.350 -0.001 0.000 0.193 141 E C 1.698 178.405 176.600 0.178 0.000 1.057 141 E CA 0.347 56.743 56.400 -0.007 0.000 0.866 141 E CB -0.791 28.889 29.700 -0.033 0.000 0.916 141 E HN -0.023 nan 8.360 nan 0.000 0.500 142 S N 1.275 117.073 115.700 0.163 0.000 2.359 142 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 142 S C -0.910 173.797 174.600 0.179 0.000 1.035 142 S CA 1.565 59.956 58.200 0.319 0.000 1.018 142 S CB -0.936 62.413 63.200 0.249 0.000 0.876 142 S HN 0.364 nan 8.310 nan 0.000 0.448 143 P HA -0.053 nan 4.420 nan 0.000 0.214 143 P C 1.523 178.853 177.300 0.051 0.000 1.163 143 P CA 1.535 64.671 63.100 0.060 0.000 0.883 143 P CB -0.138 31.586 31.700 0.040 0.000 0.788 144 A N -1.058 121.800 122.820 0.063 0.000 1.902 144 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 144 A C 2.248 179.865 177.584 0.054 0.000 1.181 144 A CA 2.489 54.558 52.037 0.053 0.000 0.623 144 A CB -1.910 17.125 19.000 0.059 0.000 0.818 144 A HN 0.162 nan 8.150 nan 0.000 0.443 145 T N 0.194 114.808 114.554 0.101 0.000 2.777 145 T HA 0.031 4.381 4.350 -0.001 0.000 0.266 145 T C 2.238 176.905 174.700 -0.054 0.000 1.040 145 T CA 1.470 63.596 62.100 0.043 0.000 1.141 145 T CB -0.434 68.493 68.868 0.099 0.000 0.868 145 T HN 0.589 nan 8.240 nan 0.000 0.444 146 A N 1.515 124.318 122.820 -0.029 0.000 1.902 146 A HA 0.139 4.458 4.320 -0.001 0.000 0.217 146 A C 2.633 180.171 177.584 -0.076 0.000 1.181 146 A CA 1.839 53.828 52.037 -0.080 0.000 0.623 146 A CB -1.088 17.882 19.000 -0.051 0.000 0.818 146 A HN 0.504 nan 8.150 nan 0.000 0.443 147 A N -0.253 122.543 122.820 -0.040 0.000 1.930 147 A HA 0.200 4.519 4.320 -0.001 0.000 0.217 147 A C 2.466 180.027 177.584 -0.039 0.000 1.175 147 A CA 1.912 53.925 52.037 -0.040 0.000 0.627 147 A CB -0.911 18.077 19.000 -0.021 0.000 0.815 147 A HN 1.041 nan 8.150 nan 0.000 0.443 148 A N -0.073 122.729 122.820 -0.030 0.000 1.933 148 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 148 A C 2.092 179.657 177.584 -0.032 0.000 1.175 148 A CA 1.495 53.519 52.037 -0.023 0.000 0.628 148 A CB -0.553 18.442 19.000 -0.009 0.000 0.814 148 A HN 0.500 nan 8.150 nan 0.000 0.444 149 I N -0.445 120.092 120.570 -0.055 0.000 2.252 149 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 149 I C 2.246 178.344 176.117 -0.032 0.000 1.102 149 I CA 1.025 62.303 61.300 -0.038 0.000 1.385 149 I CB -0.267 37.704 38.000 -0.048 0.000 1.064 149 I HN 0.270 nan 8.210 nan 0.000 0.414 150 L N 0.418 121.604 121.223 -0.062 0.000 2.191 150 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 150 L C 2.596 179.431 176.870 -0.058 0.000 1.103 150 L CA 1.036 55.833 54.840 -0.072 0.000 0.769 150 L CB -0.584 41.419 42.059 -0.093 0.000 0.908 150 L HN 0.239 nan 8.230 nan 0.000 0.438 151 A N -0.432 122.362 122.820 -0.044 0.000 2.123 151 A HA 0.006 4.325 4.320 -0.001 0.000 0.214 151 A C 1.474 179.045 177.584 -0.022 0.000 1.152 151 A CA 0.535 52.551 52.037 -0.035 0.000 0.728 151 A CB -0.351 18.633 19.000 -0.027 0.000 0.814 151 A HN 0.447 nan 8.150 nan 0.000 0.464 152 S N -0.523 115.169 115.700 -0.013 0.000 2.589 152 S HA 0.200 4.669 4.470 -0.001 0.000 0.265 152 S C 0.971 175.570 174.600 -0.002 0.000 1.342 152 S CA 0.285 58.484 58.200 -0.001 0.000 1.005 152 S CB 0.983 64.191 63.200 0.014 0.000 0.909 152 S HN 0.300 nan 8.310 nan 0.000 0.555 153 K N 0.656 121.058 120.400 0.004 0.000 2.044 153 K HA -0.135 4.185 4.320 -0.001 0.000 0.210 153 K C 0.239 176.843 176.600 0.006 0.000 1.049 153 K CA 2.142 58.431 56.287 0.003 0.000 0.927 153 K CB -0.309 32.196 32.500 0.007 0.000 0.713 153 K HN 0.748 nan 8.250 nan 0.000 0.443 154 D N -1.059 119.352 120.400 0.018 0.000 2.400 154 D HA 0.240 4.880 4.640 -0.001 0.000 0.272 154 D C -2.229 174.099 176.300 0.046 0.000 1.220 154 D CA -2.364 51.653 54.000 0.029 0.000 0.897 154 D CB 1.256 42.078 40.800 0.038 0.000 1.134 154 D HN -0.103 nan 8.370 nan 0.000 0.507 155 P HA -0.177 nan 4.420 nan 0.000 0.216 155 P C 1.197 178.565 177.300 0.114 0.000 1.157 155 P CA 1.698 64.826 63.100 0.047 0.000 0.880 155 P CB 0.350 32.049 31.700 -0.003 0.000 0.791 156 A N -0.207 122.681 122.820 0.114 0.000 1.877 156 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 156 A C 2.306 180.022 177.584 0.220 0.000 1.186 156 A CA 2.009 54.159 52.037 0.188 0.000 0.620 156 A CB -1.246 17.848 19.000 0.156 0.000 0.822 156 A HN 0.134 nan 8.150 nan 0.000 0.443 157 K N -1.012 119.477 120.400 0.149 0.000 2.057 157 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 157 K C 1.995 178.663 176.600 0.115 0.000 1.050 157 K CA 1.754 58.118 56.287 0.127 0.000 0.935 157 K CB -0.315 32.237 32.500 0.086 0.000 0.715 157 K HN 0.442 nan 8.250 nan 0.000 0.439 158 T N 0.741 115.365 114.554 0.117 0.000 2.746 158 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 158 T C 1.200 175.990 174.700 0.151 0.000 1.039 158 T CA 1.289 63.453 62.100 0.107 0.000 1.142 158 T CB -0.330 68.593 68.868 0.093 0.000 0.866 158 T HN 0.496 nan 8.240 nan 0.000 0.444 159 W N 1.777 123.077 121.300 0.000 0.000 2.358 159 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 159 W C 2.015 178.504 176.519 -0.049 0.000 1.208 159 W CA 1.071 58.409 57.345 -0.011 0.000 1.274 159 W CB -0.206 29.262 29.460 0.014 0.000 1.138 159 W HN 0.369 nan 8.180 nan 0.000 0.515 160 Q N 0.264 120.043 119.800 -0.035 0.000 2.050 160 Q HA -0.284 4.056 4.340 -0.001 0.000 0.202 160 Q C 2.356 178.077 176.000 -0.465 0.000 0.980 160 Q CA 2.152 57.849 55.803 -0.177 0.000 0.840 160 Q CB -0.543 28.334 28.738 0.231 0.000 0.898 160 Q HN 0.465 nan 8.270 nan 0.000 0.424 161 Q N -0.679 118.993 119.800 -0.214 0.000 2.124 161 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 161 Q C 1.772 177.568 176.000 -0.340 0.000 0.977 161 Q CA 1.326 56.996 55.803 -0.222 0.000 0.850 161 Q CB -0.194 28.496 28.738 -0.079 0.000 0.901 161 Q HN 0.408 nan 8.270 nan 0.000 0.429 162 Y N 1.804 121.836 120.300 -0.446 0.000 2.145 162 Y HA -0.238 4.312 4.550 -0.001 0.000 0.286 162 Y C 2.154 177.629 175.900 -0.708 0.000 1.145 162 Y CA 1.510 59.323 58.100 -0.479 0.000 1.148 162 Y CB 0.198 38.420 38.460 -0.397 0.000 0.981 162 Y HN 0.022 nan 8.280 nan 0.000 0.507 163 E N 0.149 119.749 120.200 -1.000 0.000 2.072 163 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 163 E C 2.404 178.370 176.600 -1.056 0.000 0.985 163 E CA 1.092 56.779 56.400 -1.188 0.000 0.801 163 E CB -0.744 27.862 29.700 -1.822 0.000 0.750 163 E HN 0.563 nan 8.360 nan 0.000 0.452 164 A N 1.527 123.594 122.820 -1.255 0.000 1.972 164 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 164 A C 2.305 179.662 177.584 -0.379 0.000 1.169 164 A CA 2.014 53.613 52.037 -0.731 0.000 0.635 164 A CB -0.490 18.215 19.000 -0.492 0.000 0.810 164 A HN 0.303 nan 8.150 nan 0.000 0.446 165 S N -1.519 113.923 115.700 -0.430 0.000 2.603 165 S HA 0.356 4.825 4.470 -0.001 0.000 0.220 165 S C 1.307 175.703 174.600 -0.340 0.000 0.967 165 S CA 0.977 58.981 58.200 -0.328 0.000 0.920 165 S CB -0.597 62.403 63.200 -0.334 0.000 0.773 165 S HN 1.960 nan 8.310 nan 0.000 0.529 166 G N 0.767 109.333 108.800 -0.389 0.000 2.221 166 G HA2 0.092 4.052 3.960 -0.001 0.000 0.265 166 G HA3 0.092 4.052 3.960 -0.001 0.000 0.265 166 G C 0.975 175.621 174.900 -0.422 0.000 1.041 166 G CA 0.196 45.110 45.100 -0.310 0.000 0.807 166 G HN 1.858 nan 8.290 nan 0.000 0.502 167 G N -1.124 107.205 108.800 -0.785 0.000 2.160 167 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 167 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 167 G C 0.913 175.374 174.900 -0.730 0.000 1.008 167 G CA 1.358 45.754 45.100 -1.174 0.000 0.724 167 G HN 0.994 nan 8.290 nan 0.000 0.514 168 K N -1.099 118.991 120.400 -0.518 0.000 2.354 168 K HA 0.288 4.607 4.320 -0.001 0.000 0.194 168 K C 1.209 177.688 176.600 -0.203 0.000 1.045 168 K CA -0.336 55.792 56.287 -0.265 0.000 1.026 168 K CB 0.550 32.942 32.500 -0.180 0.000 0.866 168 K HN 0.365 nan 8.250 nan 0.000 0.530 169 L N 3.100 124.161 121.223 -0.271 0.000 2.640 169 L HA -0.085 4.254 4.340 -0.001 0.000 0.280 169 L C -0.341 176.530 176.870 0.001 0.000 1.229 169 L CA 0.772 55.545 54.840 -0.113 0.000 0.919 169 L CB 0.146 42.155 42.059 -0.083 0.000 1.168 169 L HN -0.036 nan 8.230 nan 0.000 0.496 170 K N 6.209 126.614 120.400 0.007 0.000 2.270 170 K HA 0.474 4.794 4.320 -0.001 0.000 0.276 170 K C -0.856 175.775 176.600 0.052 0.000 1.023 170 K CA -0.310 55.997 56.287 0.034 0.000 0.955 170 K CB 0.712 33.223 32.500 0.018 0.000 0.975 170 K HN 0.545 nan 8.250 nan 0.000 0.471 171 L N 1.736 122.996 121.223 0.062 0.000 2.333 171 L HA 0.341 4.680 4.340 -0.001 0.000 0.263 171 L C -0.271 176.622 176.870 0.038 0.000 1.014 171 L CA -1.017 53.855 54.840 0.052 0.000 0.820 171 L CB 1.953 44.047 42.059 0.058 0.000 1.352 171 L HN 0.584 nan 8.230 nan 0.000 0.421 172 N N 0.197 118.913 118.700 0.027 0.000 2.411 172 N HA 0.259 4.998 4.740 -0.001 0.000 0.259 172 N C -1.010 174.512 175.510 0.020 0.000 1.103 172 N CA -0.384 52.679 53.050 0.021 0.000 0.954 172 N CB 1.278 39.773 38.487 0.014 0.000 1.085 172 N HN 0.179 nan 8.380 nan 0.000 0.485 173 V N 4.439 124.367 119.914 0.023 0.000 2.385 173 V HA 0.266 4.385 4.120 -0.001 0.000 0.269 173 V C -1.620 174.484 176.094 0.016 0.000 1.043 173 V CA -1.369 60.946 62.300 0.024 0.000 0.906 173 V CB 0.451 32.294 31.823 0.033 0.000 0.995 173 V HN 0.611 nan 8.190 nan 0.000 0.467 174 P HA 0.357 nan 4.420 nan 0.000 0.274 174 P C 0.844 178.148 177.300 0.007 0.000 1.237 174 P CA -0.423 62.680 63.100 0.005 0.000 0.793 174 P CB 0.922 32.622 31.700 -0.001 0.000 0.977 175 A N 1.391 124.213 122.820 0.004 0.000 2.019 175 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 175 A C 0.818 178.404 177.584 0.004 0.000 1.164 175 A CA 1.312 53.352 52.037 0.004 0.000 0.644 175 A CB -0.755 18.246 19.000 0.002 0.000 0.805 175 A HN 0.800 nan 8.150 nan 0.000 0.449 176 N N -2.519 116.182 118.700 0.001 0.000 3.046 176 N HA 0.263 5.002 4.740 -0.001 0.000 0.243 176 N C -1.514 173.994 175.510 -0.004 0.000 1.452 176 N CA -0.537 52.513 53.050 -0.000 0.000 0.882 176 N CB 1.059 39.544 38.487 -0.002 0.000 1.425 176 N HN -0.131 nan 8.380 nan 0.000 0.517 177 V N 1.474 121.385 119.914 -0.004 0.000 2.488 177 V HA 0.216 4.336 4.120 -0.001 0.000 0.277 177 V C 1.225 177.310 176.094 -0.015 0.000 1.046 177 V CA -0.490 61.804 62.300 -0.010 0.000 0.986 177 V CB 0.573 32.392 31.823 -0.006 0.000 0.989 177 V HN 0.818 nan 8.190 nan 0.000 0.475 178 S N 3.137 118.823 115.700 -0.023 0.000 2.589 178 S HA 0.048 4.517 4.470 -0.001 0.000 0.265 178 S C 1.547 176.130 174.600 -0.028 0.000 1.342 178 S CA 0.192 58.376 58.200 -0.027 0.000 1.005 178 S CB 1.077 64.255 63.200 -0.037 0.000 0.909 178 S HN 1.004 nan 8.310 nan 0.000 0.555 179 T N -1.444 113.094 114.554 -0.027 0.000 2.833 179 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 179 T C 1.507 176.187 174.700 -0.034 0.000 1.054 179 T CA 1.423 63.509 62.100 -0.024 0.000 1.135 179 T CB -0.620 68.237 68.868 -0.020 0.000 0.869 179 T HN 0.730 nan 8.240 nan 0.000 0.466 180 E N 1.630 121.800 120.200 -0.050 0.000 2.072 180 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 180 E C 2.378 178.925 176.600 -0.088 0.000 0.985 180 E CA 1.373 57.726 56.400 -0.078 0.000 0.801 180 E CB -0.515 29.120 29.700 -0.108 0.000 0.750 180 E HN 0.698 nan 8.360 nan 0.000 0.452 181 Q N -0.746 119.008 119.800 -0.076 0.000 2.084 181 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 181 Q C 2.093 178.067 176.000 -0.043 0.000 0.978 181 Q CA 1.837 57.598 55.803 -0.070 0.000 0.844 181 Q CB -0.225 28.479 28.738 -0.057 0.000 0.898 181 Q HN 0.285 nan 8.270 nan 0.000 0.426 182 M N 0.987 120.569 119.600 -0.029 0.000 2.117 182 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 182 M C 1.893 178.189 176.300 -0.006 0.000 1.065 182 M CA 1.706 56.998 55.300 -0.013 0.000 1.114 182 M CB -0.109 32.485 32.600 -0.010 0.000 1.361 182 M HN -0.027 nan 8.290 nan 0.000 0.408 183 K N -0.863 119.532 120.400 -0.009 0.000 2.057 183 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 183 K C 1.657 178.274 176.600 0.027 0.000 1.049 183 K CA 1.756 58.048 56.287 0.008 0.000 0.931 183 K CB -0.242 32.262 32.500 0.008 0.000 0.714 183 K HN 0.267 nan 8.250 nan 0.000 0.440 184 V N 1.920 121.843 119.914 0.015 0.000 2.287 184 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 184 V C 2.376 178.494 176.094 0.039 0.000 1.053 184 V CA 1.761 64.090 62.300 0.048 0.000 1.027 184 V CB -0.373 31.439 31.823 -0.018 0.000 0.646 184 V HN 0.339 nan 8.190 nan 0.000 0.447 185 L N -0.427 120.804 121.223 0.013 0.000 2.046 185 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 185 L C 2.619 179.512 176.870 0.038 0.000 1.077 185 L CA 1.774 56.627 54.840 0.022 0.000 0.747 185 L CB -0.669 41.395 42.059 0.009 0.000 0.896 185 L HN 0.298 nan 8.230 nan 0.000 0.432 186 S N -0.461 115.256 115.700 0.029 0.000 2.368 186 S HA -0.164 4.306 4.470 -0.001 0.000 0.224 186 S C 1.527 176.148 174.600 0.034 0.000 1.029 186 S CA 1.254 59.470 58.200 0.027 0.000 0.988 186 S CB -0.249 62.961 63.200 0.017 0.000 0.838 186 S HN 0.417 nan 8.310 nan 0.000 0.462 187 D N 1.673 122.097 120.400 0.041 0.000 2.117 187 D HA -0.048 4.592 4.640 -0.001 0.000 0.197 187 D C 1.781 178.123 176.300 0.069 0.000 0.987 187 D CA 0.870 54.897 54.000 0.044 0.000 0.829 187 D CB -0.552 40.277 40.800 0.049 0.000 0.961 187 D HN 0.205 nan 8.370 nan 0.000 0.460 188 N N 0.758 119.518 118.700 0.100 0.000 2.120 188 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 188 N C 1.653 177.282 175.510 0.199 0.000 1.024 188 N CA 0.716 53.881 53.050 0.193 0.000 0.852 188 N CB -0.228 38.363 38.487 0.173 0.000 1.003 188 N HN 0.358 nan 8.380 nan 0.000 0.424 189 E N 0.268 120.531 120.200 0.104 0.000 2.110 189 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 189 E C 1.744 178.337 176.600 -0.012 0.000 0.988 189 E CA 1.008 57.436 56.400 0.047 0.000 0.804 189 E CB 0.038 29.760 29.700 0.037 0.000 0.745 189 E HN 0.113 nan 8.360 nan 0.000 0.458 190 K N 0.963 121.363 120.400 -0.001 0.000 2.057 190 K HA -0.127 4.193 4.320 -0.001 0.000 0.206 190 K C 1.898 178.463 176.600 -0.058 0.000 1.050 190 K CA 0.794 57.065 56.287 -0.026 0.000 0.935 190 K CB -0.442 32.052 32.500 -0.010 0.000 0.715 190 K HN 0.092 nan 8.250 nan 0.000 0.439 191 L N 0.737 121.939 121.223 -0.035 0.000 2.046 191 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 191 L C 2.305 179.010 176.870 -0.275 0.000 1.077 191 L CA 1.991 56.790 54.840 -0.070 0.000 0.747 191 L CB -0.617 41.483 42.059 0.069 0.000 0.896 191 L HN 0.434 nan 8.230 nan 0.000 0.432 192 M N -0.953 118.379 119.600 -0.447 0.000 2.080 192 M HA -0.235 4.244 4.480 -0.001 0.000 0.260 192 M C 1.956 178.013 176.300 -0.404 0.000 1.068 192 M CA 2.356 57.142 55.300 -0.856 0.000 1.109 192 M CB -0.371 31.803 32.600 -0.710 0.000 1.342 192 M HN 0.356 nan 8.290 nan 0.000 0.405 193 D N 0.467 120.733 120.400 -0.223 0.000 2.117 193 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 193 D C 1.419 177.647 176.300 -0.120 0.000 0.987 193 D CA 1.585 55.508 54.000 -0.129 0.000 0.829 193 D CB -0.294 40.459 40.800 -0.079 0.000 0.961 193 D HN 0.403 nan 8.370 nan 0.000 0.460 194 D N -0.340 119.982 120.400 -0.130 0.000 2.178 194 D HA -0.100 4.539 4.640 -0.001 0.000 0.201 194 D C 2.006 178.235 176.300 -0.118 0.000 0.980 194 D CA 0.386 54.323 54.000 -0.105 0.000 0.842 194 D CB -0.174 40.570 40.800 -0.095 0.000 0.948 194 D HN 0.329 nan 8.370 nan 0.000 0.472 195 L N -0.719 120.390 121.223 -0.190 0.000 2.478 195 L HA 0.091 4.430 4.340 -0.001 0.000 0.223 195 L C 1.667 178.510 176.870 -0.045 0.000 1.140 195 L CA 0.635 55.369 54.840 -0.176 0.000 0.842 195 L CB -0.061 41.745 42.059 -0.421 0.000 0.953 195 L HN 0.171 nan 8.230 nan 0.000 0.452 196 G N -0.331 108.435 108.800 -0.056 0.000 2.175 196 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.244 196 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.244 196 G C 0.209 175.110 174.900 0.002 0.000 0.982 196 G CA -0.043 45.048 45.100 -0.015 0.000 0.641 196 G HN 0.498 nan 8.290 nan 0.000 0.527 197 A N -0.283 122.539 122.820 0.004 0.000 2.311 197 A HA 0.769 5.088 4.320 -0.001 0.000 0.306 197 A C 0.428 178.004 177.584 -0.014 0.000 1.189 197 A CA 0.035 52.083 52.037 0.017 0.000 0.791 197 A CB 0.754 19.791 19.000 0.063 0.000 1.172 197 A HN 0.189 nan 8.150 nan 0.000 0.481 198 N N 0.725 119.424 118.700 -0.002 0.000 2.373 198 N HA 0.123 4.862 4.740 -0.001 0.000 0.181 198 N C -0.022 175.507 175.510 0.032 0.000 1.082 198 N CA 0.326 53.376 53.050 -0.000 0.000 0.885 198 N CB 0.583 39.071 38.487 0.002 0.000 0.977 198 N HN 0.429 nan 8.380 nan 0.000 0.462 199 V N 1.346 121.288 119.914 0.046 0.000 2.546 199 V HA 0.258 4.377 4.120 -0.001 0.000 0.284 199 V C 0.481 176.638 176.094 0.104 0.000 1.050 199 V CA -0.510 61.834 62.300 0.073 0.000 0.981 199 V CB 1.255 33.121 31.823 0.071 0.000 0.990 199 V HN 0.270 nan 8.190 nan 0.000 0.474 200 T N 3.876 118.511 114.554 0.135 0.000 2.895 200 T HA 0.616 4.966 4.350 -0.001 0.000 0.283 200 T C -2.641 172.179 174.700 0.199 0.000 1.014 200 T CA -2.091 60.119 62.100 0.183 0.000 1.037 200 T CB 1.916 70.913 68.868 0.215 0.000 1.006 200 T HN 0.521 nan 8.240 nan 0.000 0.468 201 P HA 0.468 nan 4.420 nan 0.000 0.278 201 P C -1.241 176.129 177.300 0.117 0.000 1.238 201 P CA -0.587 62.627 63.100 0.189 0.000 0.794 201 P CB 0.907 32.705 31.700 0.163 0.000 0.955 202 A N 4.165 127.105 122.820 0.199 0.000 2.285 202 A HA 0.598 4.917 4.320 -0.001 0.000 0.310 202 A C -0.144 177.544 177.584 0.174 0.000 1.266 202 A CA -0.780 51.350 52.037 0.155 0.000 0.832 202 A CB 0.007 19.186 19.000 0.299 0.000 1.163 202 A HN 0.455 nan 8.150 nan 0.000 0.499 203 I N 2.333 122.799 120.570 -0.173 0.000 2.377 203 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 203 I C -1.115 174.802 176.117 -0.333 0.000 0.987 203 I CA -0.504 60.715 61.300 -0.135 0.000 1.185 203 I CB 1.266 39.089 38.000 -0.296 0.000 1.341 203 I HN 0.606 nan 8.210 nan 0.000 0.455 204 Y N 6.077 126.590 120.300 0.355 0.000 2.409 204 Y HA 0.603 5.152 4.550 -0.001 0.000 0.343 204 Y C -0.396 175.853 175.900 0.581 0.000 0.973 204 Y CA -0.769 57.571 58.100 0.399 0.000 1.064 204 Y CB 1.639 40.345 38.460 0.410 0.000 1.207 204 Y HN 0.489 nan 8.280 nan 0.000 0.452 205 Y N -0.467 120.065 120.300 0.387 0.000 2.705 205 Y HA 0.771 5.320 4.550 -0.001 0.000 0.332 205 Y C -1.605 174.280 175.900 -0.025 0.000 1.221 205 Y CA -1.793 56.474 58.100 0.278 0.000 1.059 205 Y CB 1.330 39.856 38.460 0.110 0.000 1.298 205 Y HN 0.277 nan 8.280 nan 0.000 0.459 206 M N 2.904 122.439 119.600 -0.107 0.000 2.268 206 M HA 0.390 4.869 4.480 -0.001 0.000 0.344 206 M C -0.187 176.064 176.300 -0.080 0.000 1.106 206 M CA -0.634 54.465 55.300 -0.334 0.000 1.010 206 M CB 1.822 34.095 32.600 -0.544 0.000 1.649 206 M HN 0.952 nan 8.290 nan 0.000 0.443 207 S N 2.780 118.402 115.700 -0.130 0.000 2.624 207 S HA 0.307 4.776 4.470 -0.001 0.000 0.263 207 S C 0.982 175.562 174.600 -0.033 0.000 1.287 207 S CA -0.526 57.658 58.200 -0.028 0.000 0.990 207 S CB 1.063 64.224 63.200 -0.065 0.000 0.950 207 S HN 0.572 nan 8.310 nan 0.000 0.561 208 K N 0.667 121.064 120.400 -0.005 0.000 2.360 208 K HA -0.046 4.273 4.320 -0.001 0.000 0.201 208 K C 0.973 177.559 176.600 -0.023 0.000 1.046 208 K CA 1.139 57.421 56.287 -0.010 0.000 0.945 208 K CB -0.455 32.046 32.500 0.003 0.000 0.750 208 K HN 0.682 nan 8.250 nan 0.000 0.464 209 E N 0.436 120.617 120.200 -0.032 0.000 2.465 209 E HA 0.074 4.423 4.350 -0.001 0.000 0.191 209 E C -0.471 176.096 176.600 -0.055 0.000 1.053 209 E CA -0.121 56.260 56.400 -0.032 0.000 0.869 209 E CB -0.031 29.659 29.700 -0.016 0.000 0.977 209 E HN 0.158 nan 8.360 nan 0.000 0.483 210 N N 0.847 119.493 118.700 -0.090 0.000 2.783 210 N HA -0.127 4.612 4.740 -0.001 0.000 0.247 210 N C -0.860 174.553 175.510 -0.163 0.000 1.089 210 N CA 1.384 54.349 53.050 -0.143 0.000 0.690 210 N CB -1.902 36.520 38.487 -0.108 0.000 0.991 210 N HN 0.341 nan 8.380 nan 0.000 0.552 211 T N -2.389 112.066 114.554 -0.166 0.000 2.885 211 T HA 0.586 4.936 4.350 -0.001 0.000 0.285 211 T C 0.185 174.742 174.700 -0.239 0.000 1.019 211 T CA -1.025 60.985 62.100 -0.151 0.000 1.010 211 T CB 2.665 71.482 68.868 -0.085 0.000 1.022 211 T HN 0.154 nan 8.240 nan 0.000 0.466 212 L N 2.867 123.967 121.223 -0.205 0.000 2.410 212 L HA 0.354 4.693 4.340 -0.001 0.000 0.273 212 L C -0.239 176.492 176.870 -0.231 0.000 1.144 212 L CA 0.556 55.276 54.840 -0.201 0.000 0.863 212 L CB 0.117 42.151 42.059 -0.041 0.000 1.140 212 L HN 0.636 nan 8.230 nan 0.000 0.463 213 Q N 4.595 124.136 119.800 -0.431 0.000 2.351 213 Q HA 0.454 4.794 4.340 -0.001 0.000 0.273 213 Q C -1.234 174.470 176.000 -0.494 0.000 1.077 213 Q CA -0.533 54.898 55.803 -0.619 0.000 0.843 213 Q CB 2.196 30.159 28.738 -1.292 0.000 1.367 213 Q HN 0.707 nan 8.270 nan 0.000 0.449 214 Q N -0.040 119.560 119.800 -0.334 0.000 2.397 214 Q HA 0.773 5.113 4.340 -0.001 0.000 0.275 214 Q C -1.901 173.995 176.000 -0.173 0.000 1.090 214 Q CA -0.624 54.962 55.803 -0.362 0.000 0.809 214 Q CB 2.304 30.898 28.738 -0.239 0.000 1.362 214 Q HN 0.712 nan 8.270 nan 0.000 0.431 215 A N 2.562 125.254 122.820 -0.214 0.000 2.427 215 A HA 0.658 4.977 4.320 -0.001 0.000 0.298 215 A C -1.560 175.917 177.584 -0.179 0.000 1.036 215 A CA -0.461 51.501 52.037 -0.125 0.000 0.701 215 A CB 1.772 20.717 19.000 -0.092 0.000 1.250 215 A HN 0.413 nan 8.150 nan 0.000 0.412 216 V N 2.107 121.955 119.914 -0.110 0.000 2.487 216 V HA 0.845 4.964 4.120 -0.001 0.000 0.298 216 V C 0.808 176.884 176.094 -0.030 0.000 1.028 216 V CA 0.694 62.957 62.300 -0.062 0.000 0.860 216 V CB 0.749 32.558 31.823 -0.023 0.000 0.991 216 V HN 2.407 nan 8.190 nan 0.000 0.427 217 G N 3.739 112.544 108.800 0.009 0.000 2.627 217 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.214 217 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.214 217 G C -0.959 173.902 174.900 -0.065 0.000 1.331 217 G CA -0.292 44.846 45.100 0.064 0.000 0.891 217 G HN 1.120 nan 8.290 nan 0.000 0.539 218 L N 2.325 123.413 121.223 -0.226 0.000 2.315 218 L HA 0.605 4.945 4.340 -0.001 0.000 0.283 218 L C -1.533 175.226 176.870 -0.184 0.000 1.089 218 L CA -1.425 53.246 54.840 -0.281 0.000 0.833 218 L CB 0.273 41.945 42.059 -0.645 0.000 1.170 218 L HN 0.465 nan 8.230 nan 0.000 0.442 219 P HA 0.147 nan 4.420 nan 0.000 0.268 219 P C -1.154 176.110 177.300 -0.060 0.000 1.205 219 P CA -0.290 62.755 63.100 -0.092 0.000 0.771 219 P CB 0.375 32.021 31.700 -0.091 0.000 0.858 220 D N 1.030 121.396 120.400 -0.056 0.000 2.414 220 D HA 0.014 4.653 4.640 -0.001 0.000 0.259 220 D C 1.114 177.402 176.300 -0.021 0.000 1.269 220 D CA -0.246 53.732 54.000 -0.037 0.000 1.028 220 D CB 0.125 40.906 40.800 -0.031 0.000 1.093 220 D HN 0.164 nan 8.370 nan 0.000 0.545 221 Q N -0.354 119.444 119.800 -0.003 0.000 2.096 221 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 221 Q C 1.945 177.944 176.000 -0.001 0.000 0.982 221 Q CA 2.251 58.063 55.803 0.015 0.000 0.850 221 Q CB -0.236 28.519 28.738 0.028 0.000 0.901 221 Q HN 0.612 nan 8.270 nan 0.000 0.422 222 K N -1.280 119.113 120.400 -0.011 0.000 2.026 222 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 222 K C 1.907 178.473 176.600 -0.056 0.000 1.048 222 K CA 1.767 58.041 56.287 -0.021 0.000 0.929 222 K CB -0.246 32.245 32.500 -0.015 0.000 0.713 222 K HN 0.231 nan 8.250 nan 0.000 0.439 223 T N 2.063 116.579 114.554 -0.065 0.000 2.746 223 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 223 T C 1.691 176.281 174.700 -0.184 0.000 1.039 223 T CA 1.298 63.337 62.100 -0.102 0.000 1.142 223 T CB -0.232 68.588 68.868 -0.081 0.000 0.866 223 T HN 0.195 nan 8.240 nan 0.000 0.444 224 L N 2.136 123.272 121.223 -0.146 0.000 2.012 224 L HA -0.089 4.251 4.340 -0.001 0.000 0.210 224 L C 2.002 178.639 176.870 -0.389 0.000 1.073 224 L CA 1.773 56.491 54.840 -0.203 0.000 0.748 224 L CB -0.837 41.168 42.059 -0.090 0.000 0.891 224 L HN 0.117 nan 8.230 nan 0.000 0.431 225 N N -0.082 118.470 118.700 -0.248 0.000 2.149 225 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 225 N C 1.952 177.299 175.510 -0.272 0.000 1.019 225 N CA 2.002 54.918 53.050 -0.224 0.000 0.857 225 N CB -0.268 38.218 38.487 -0.003 0.000 0.997 225 N HN 0.480 nan 8.380 nan 0.000 0.426 226 I N 0.796 121.221 120.570 -0.242 0.000 2.286 226 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 226 I C 2.027 177.884 176.117 -0.433 0.000 1.104 226 I CA 0.633 61.796 61.300 -0.229 0.000 1.397 226 I CB -0.131 37.795 38.000 -0.123 0.000 1.072 226 I HN 0.006 nan 8.210 nan 0.000 0.417 227 I N 0.425 120.582 120.570 -0.687 0.000 2.208 227 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 227 I C 2.165 177.930 176.117 -0.587 0.000 1.097 227 I CA 1.253 61.953 61.300 -1.000 0.000 1.363 227 I CB -0.215 37.337 38.000 -0.747 0.000 1.051 227 I HN 0.240 nan 8.210 nan 0.000 0.413 228 M N 0.306 119.518 119.600 -0.648 0.000 2.659 228 M HA 0.126 4.605 4.480 -0.001 0.000 0.243 228 M C 1.536 177.573 176.300 -0.437 0.000 1.111 228 M CA 0.714 55.548 55.300 -0.776 0.000 1.070 228 M CB -1.203 30.246 32.600 -1.918 0.000 1.525 228 M HN 0.462 nan 8.290 nan 0.000 0.517 229 G N 1.883 110.519 108.800 -0.273 0.000 2.179 229 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 229 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 229 G C 0.178 175.061 174.900 -0.028 0.000 1.010 229 G CA 0.732 45.771 45.100 -0.102 0.000 0.736 229 G HN 0.523 nan 8.290 nan 0.000 0.513 230 N N 0.000 118.681 118.700 -0.031 0.000 1.763 230 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 230 N CA 0.000 53.117 53.050 0.112 0.000 0.885 230 N CB 0.000 38.652 38.487 0.275 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667