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 1v58_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CKQFWQQARP 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 0.000 176.599 176.600 -0.002 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 L N 2.719 123.928 121.223 -0.023 0.000 2.461 3 L HA 0.422 4.761 4.340 -0.000 0.000 0.272 3 L C -1.921 174.904 176.870 -0.075 0.000 1.197 3 L CA -1.868 52.935 54.840 -0.061 0.000 0.836 3 L CB -0.024 41.952 42.059 -0.138 0.000 1.105 3 L HN -0.034 nan 8.230 nan 0.000 0.477 4 P HA 0.004 nan 4.420 nan 0.000 0.269 4 P C 0.146 177.383 177.300 -0.105 0.000 1.209 4 P CA -0.004 63.051 63.100 -0.076 0.000 0.776 4 P CB 0.876 32.540 31.700 -0.060 0.000 0.876 5 A N 5.849 128.619 122.820 -0.084 0.000 1.903 5 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 5 A C -0.432 177.092 177.584 -0.100 0.000 1.191 5 A CA 2.074 54.059 52.037 -0.085 0.000 0.638 5 A CB -2.498 16.456 19.000 -0.078 0.000 0.823 5 A HN 0.510 nan 8.150 nan 0.000 0.451 6 P HA -0.086 nan 4.420 nan 0.000 0.216 6 P C 1.509 178.736 177.300 -0.122 0.000 1.150 6 P CA 1.326 64.365 63.100 -0.102 0.000 0.837 6 P CB -0.113 31.533 31.700 -0.089 0.000 0.786 7 V N 0.025 119.827 119.914 -0.186 0.000 2.453 7 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 7 V C 2.164 178.136 176.094 -0.204 0.000 1.048 7 V CA 1.612 63.746 62.300 -0.277 0.000 1.049 7 V CB -1.023 30.465 31.823 -0.559 0.000 0.672 7 V HN 0.144 nan 8.190 nan 0.000 0.457 8 K N 0.724 121.029 120.400 -0.159 0.000 2.097 8 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 8 K C 2.314 178.866 176.600 -0.080 0.000 1.049 8 K CA 1.436 57.658 56.287 -0.108 0.000 0.933 8 K CB -0.393 32.056 32.500 -0.084 0.000 0.717 8 K HN 0.470 nan 8.250 nan 0.000 0.442 9 A N 1.467 124.240 122.820 -0.077 0.000 1.933 9 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 9 A C 2.088 179.642 177.584 -0.050 0.000 1.175 9 A CA 1.226 53.230 52.037 -0.054 0.000 0.628 9 A CB -0.514 18.456 19.000 -0.050 0.000 0.814 9 A HN 0.172 nan 8.150 nan 0.000 0.444 10 I N -0.602 119.927 120.570 -0.068 0.000 2.353 10 I HA -0.208 3.961 4.170 -0.000 0.000 0.248 10 I C 2.387 178.476 176.117 -0.046 0.000 1.119 10 I CA 1.151 62.414 61.300 -0.061 0.000 1.417 10 I CB -0.446 37.505 38.000 -0.082 0.000 1.078 10 I HN 0.411 nan 8.210 nan 0.000 0.421 11 E N 1.253 121.419 120.200 -0.057 0.000 2.130 11 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 11 E C 1.919 178.518 176.600 -0.002 0.000 0.998 11 E CA 1.214 57.595 56.400 -0.031 0.000 0.806 11 E CB -0.078 29.595 29.700 -0.046 0.000 0.738 11 E HN 0.450 nan 8.360 nan 0.000 0.459 12 K N 0.395 120.789 120.400 -0.010 0.000 2.515 12 K HA -0.083 4.237 4.320 -0.000 0.000 0.196 12 K C 1.446 178.061 176.600 0.025 0.000 1.038 12 K CA 0.493 56.783 56.287 0.005 0.000 0.967 12 K CB 0.173 32.670 32.500 -0.006 0.000 0.780 12 K HN 0.040 nan 8.250 nan 0.000 0.483 13 Q N -0.329 119.487 119.800 0.027 0.000 2.322 13 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 13 Q C 0.666 176.751 176.000 0.142 0.000 0.923 13 Q CA 0.431 56.262 55.803 0.046 0.000 0.949 13 Q CB 1.009 29.741 28.738 -0.011 0.000 1.039 13 Q HN 0.501 nan 8.270 nan 0.000 0.496 14 G N 0.973 109.861 108.800 0.145 0.000 2.131 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 14 G C -0.019 175.031 174.900 0.250 0.000 1.000 14 G CA -0.357 44.871 45.100 0.213 0.000 0.680 14 G HN 0.310 nan 8.290 nan 0.000 0.514 15 I N 1.251 121.912 120.570 0.152 0.000 2.377 15 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 15 I C 0.085 176.235 176.117 0.056 0.000 0.987 15 I CA -0.640 60.733 61.300 0.122 0.000 1.185 15 I CB 2.043 40.085 38.000 0.070 0.000 1.341 15 I HN 0.021 nan 8.210 nan 0.000 0.455 16 T N 6.768 121.352 114.554 0.050 0.000 2.770 16 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 16 T C 0.082 174.800 174.700 0.029 0.000 0.988 16 T CA -0.372 61.745 62.100 0.028 0.000 0.957 16 T CB 0.804 69.684 68.868 0.021 0.000 0.930 16 T HN 0.260 nan 8.240 nan 0.000 0.443 17 I N 3.861 124.446 120.570 0.026 0.000 2.529 17 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 17 I C 1.023 177.168 176.117 0.046 0.000 1.082 17 I CA -0.133 61.195 61.300 0.047 0.000 1.406 17 I CB 1.041 39.078 38.000 0.061 0.000 1.405 17 I HN 0.688 nan 8.210 nan 0.000 0.548 18 I N 5.006 125.606 120.570 0.050 0.000 2.685 18 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 18 I C 0.646 176.788 176.117 0.042 0.000 1.102 18 I CA 0.671 61.990 61.300 0.031 0.000 1.442 18 I CB 0.169 38.174 38.000 0.008 0.000 1.194 18 I HN 0.641 nan 8.210 nan 0.000 0.448 19 K N -0.151 120.290 120.400 0.067 0.000 2.680 19 K HA 0.365 4.685 4.320 -0.000 0.000 0.295 19 K C -0.915 175.724 176.600 0.065 0.000 1.052 19 K CA -0.848 55.474 56.287 0.060 0.000 0.863 19 K CB 1.239 33.761 32.500 0.036 0.000 1.549 19 K HN -0.041 nan 8.250 nan 0.000 0.391 20 T N -1.092 113.445 114.554 -0.029 0.000 2.943 20 T HA 0.782 5.132 4.350 -0.000 0.000 0.284 20 T C -0.322 174.344 174.700 -0.057 0.000 1.015 20 T CA -0.667 61.286 62.100 -0.244 0.000 1.042 20 T CB 0.393 69.019 68.868 -0.404 0.000 1.055 20 T HN 0.612 nan 8.240 nan 0.000 0.500 21 F N -1.585 118.212 119.950 -0.254 0.000 2.686 21 F HA 0.688 5.215 4.527 -0.000 0.000 0.311 21 F C -1.496 174.229 175.800 -0.126 0.000 1.128 21 F CA -1.420 56.490 58.000 -0.149 0.000 0.946 21 F CB 0.679 39.614 39.000 -0.109 0.000 1.336 21 F HN 0.323 nan 8.300 nan 0.000 0.457 22 D N 1.959 122.416 120.400 0.095 0.000 2.308 22 D HA 0.570 5.210 4.640 -0.000 0.000 0.251 22 D C -0.313 176.068 176.300 0.136 0.000 1.127 22 D CA 0.371 54.382 54.000 0.018 0.000 0.876 22 D CB 1.644 42.468 40.800 0.041 0.000 1.176 22 D HN 0.939 nan 8.370 nan 0.000 0.446 23 A N 3.325 126.162 122.820 0.029 0.000 2.386 23 A HA 0.777 5.097 4.320 -0.000 0.000 0.308 23 A C -2.450 175.174 177.584 0.067 0.000 1.128 23 A CA -1.299 50.821 52.037 0.139 0.000 0.789 23 A CB 0.813 19.927 19.000 0.191 0.000 1.325 23 A HN 0.327 nan 8.150 nan 0.000 0.437 24 P HA 0.413 nan 4.420 nan 0.000 0.275 24 P C 0.846 178.149 177.300 0.004 0.000 1.266 24 P CA 1.179 64.291 63.100 0.020 0.000 0.793 24 P CB 0.426 32.132 31.700 0.009 0.000 1.074 25 G N -0.352 108.448 108.800 0.001 0.000 2.233 25 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.270 25 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.270 25 G C 0.889 175.790 174.900 0.002 0.000 1.011 25 G CA 0.787 45.886 45.100 -0.002 0.000 0.762 25 G HN 1.098 nan 8.290 nan 0.000 0.511 26 G N -1.753 107.049 108.800 0.003 0.000 2.148 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 26 G C 0.406 175.309 174.900 0.005 0.000 0.981 26 G CA 1.031 46.132 45.100 0.002 0.000 0.670 26 G HN 1.020 nan 8.290 nan 0.000 0.528 27 M N -0.298 119.308 119.600 0.010 0.000 2.342 27 M HA 0.445 4.925 4.480 -0.000 0.000 0.332 27 M C 0.460 176.748 176.300 -0.019 0.000 1.166 27 M CA -0.307 55.010 55.300 0.027 0.000 1.086 27 M CB 1.509 34.149 32.600 0.067 0.000 1.541 27 M HN 0.121 nan 8.290 nan 0.000 0.462 28 K N 0.782 121.153 120.400 -0.047 0.000 2.182 28 K HA 0.592 4.912 4.320 -0.000 0.000 0.262 28 K C -0.500 175.863 176.600 -0.396 0.000 0.957 28 K CA -0.399 55.752 56.287 -0.227 0.000 0.842 28 K CB 1.506 33.891 32.500 -0.193 0.000 1.099 28 K HN 0.862 nan 8.250 nan 0.000 0.438 29 G N 2.363 110.623 108.800 -0.900 0.000 2.417 29 G HA2 0.476 4.436 3.960 -0.000 0.000 0.334 29 G HA3 0.476 4.436 3.960 -0.000 0.000 0.334 29 G C -1.657 172.375 174.900 -1.447 0.000 1.150 29 G CA -0.427 43.778 45.100 -1.493 0.000 0.923 29 G HN 0.500 nan 8.290 nan 0.000 0.485 30 Y N -0.002 119.920 120.300 -0.630 0.000 2.373 30 Y HA 0.442 4.992 4.550 -0.001 0.000 0.336 30 Y C -0.246 175.707 175.900 0.088 0.000 0.979 30 Y CA -0.840 57.154 58.100 -0.176 0.000 1.080 30 Y CB 2.404 40.768 38.460 -0.160 0.000 1.190 30 Y HN 0.516 nan 8.280 nan 0.000 0.446 31 L N 3.134 124.546 121.223 0.315 0.000 2.309 31 L HA 0.976 5.316 4.340 -0.000 0.000 0.282 31 L C 0.022 176.941 176.870 0.082 0.000 1.036 31 L CA 0.308 55.244 54.840 0.160 0.000 0.806 31 L CB 1.012 43.100 42.059 0.047 0.000 1.220 31 L HN 0.761 nan 8.230 nan 0.000 0.429 32 G N 3.534 112.354 108.800 0.034 0.000 2.706 32 G HA2 0.517 4.476 3.960 -0.000 0.000 0.307 32 G HA3 0.517 4.476 3.960 -0.000 0.000 0.307 32 G C -1.685 173.232 174.900 0.028 0.000 1.307 32 G CA -0.752 44.367 45.100 0.032 0.000 0.790 32 G HN 0.488 nan 8.290 nan 0.000 0.503 33 K N -0.820 119.611 120.400 0.053 0.000 2.469 33 K HA 0.487 4.806 4.320 -0.000 0.000 0.254 33 K C -2.151 174.534 176.600 0.142 0.000 0.939 33 K CA -0.772 55.565 56.287 0.082 0.000 0.812 33 K CB 3.042 35.573 32.500 0.052 0.000 1.301 33 K HN 0.505 nan 8.250 nan 0.000 0.433 34 Y N 1.983 122.300 120.300 0.029 0.000 2.338 34 Y HA 0.099 4.649 4.550 -0.000 0.000 0.333 34 Y C -0.488 175.435 175.900 0.040 0.000 0.968 34 Y CA -0.283 57.834 58.100 0.029 0.000 1.123 34 Y CB 1.200 39.681 38.460 0.034 0.000 1.165 34 Y HN 0.723 nan 8.280 nan 0.000 0.452 35 Q N 4.768 124.287 119.800 -0.468 0.000 2.435 35 Q HA -0.317 4.023 4.340 -0.000 0.000 0.312 35 Q C -0.136 175.795 176.000 -0.115 0.000 1.333 35 Q CA 1.390 56.981 55.803 -0.353 0.000 0.883 35 Q CB -0.956 27.482 28.738 -0.499 0.000 1.170 35 Q HN 0.956 nan 8.270 nan 0.000 0.443 36 D N -1.784 118.588 120.400 -0.045 0.000 3.079 36 D HA -0.194 4.445 4.640 -0.000 0.000 0.214 36 D C -0.639 175.715 176.300 0.090 0.000 1.145 36 D CA 1.785 55.798 54.000 0.022 0.000 0.958 36 D CB -0.415 40.391 40.800 0.010 0.000 1.117 36 D HN 0.527 nan 8.370 nan 0.000 0.416 37 M N 0.021 119.691 119.600 0.117 0.000 2.364 37 M HA 0.494 4.973 4.480 -0.000 0.000 0.334 37 M C 1.075 177.483 176.300 0.181 0.000 1.107 37 M CA -0.430 54.987 55.300 0.195 0.000 0.988 37 M CB 2.072 34.799 32.600 0.211 0.000 1.673 37 M HN 0.039 nan 8.290 nan 0.000 0.441 38 G N 1.883 110.787 108.800 0.175 0.000 2.441 38 G HA2 0.461 4.420 3.960 -0.000 0.000 0.243 38 G HA3 0.461 4.420 3.960 -0.000 0.000 0.243 38 G C -0.460 174.486 174.900 0.077 0.000 1.281 38 G CA -0.356 44.773 45.100 0.048 0.000 0.854 38 G HN 0.710 nan 8.290 nan 0.000 0.560 39 V N -0.587 119.336 119.914 0.015 0.000 3.114 39 V HA 0.945 5.065 4.120 -0.000 0.000 0.308 39 V C -0.174 175.863 176.094 -0.094 0.000 1.168 39 V CA -0.617 61.653 62.300 -0.049 0.000 1.015 39 V CB 1.743 33.551 31.823 -0.024 0.000 1.050 39 V HN 1.116 nan 8.190 nan 0.000 0.433 40 T N 0.253 114.697 114.554 -0.183 0.000 2.876 40 T HA 0.850 5.200 4.350 -0.000 0.000 0.289 40 T C -0.725 173.815 174.700 -0.266 0.000 1.014 40 T CA -0.503 61.491 62.100 -0.177 0.000 0.986 40 T CB 1.687 70.469 68.868 -0.142 0.000 1.021 40 T HN 0.784 nan 8.240 nan 0.000 0.458 41 I N 2.141 122.516 120.570 -0.325 0.000 2.545 41 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 41 I C -1.342 174.514 176.117 -0.436 0.000 1.040 41 I CA -1.227 59.924 61.300 -0.248 0.000 1.068 41 I CB 1.996 39.931 38.000 -0.109 0.000 1.251 41 I HN 0.677 nan 8.210 nan 0.000 0.424 42 Y N 5.628 125.966 120.300 0.063 0.000 2.350 42 Y HA 0.460 5.010 4.550 -0.000 0.000 0.338 42 Y C -0.357 175.578 175.900 0.058 0.000 0.961 42 Y CA -0.840 57.285 58.100 0.042 0.000 1.100 42 Y CB 1.823 40.297 38.460 0.023 0.000 1.179 42 Y HN 0.354 nan 8.280 nan 0.000 0.454 43 L N 4.606 125.948 121.223 0.199 0.000 2.319 43 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 43 L C 0.591 177.538 176.870 0.129 0.000 1.099 43 L CA -0.053 54.879 54.840 0.154 0.000 0.828 43 L CB 0.612 42.783 42.059 0.186 0.000 1.150 43 L HN 0.802 nan 8.230 nan 0.000 0.442 44 T N 2.416 117.043 114.554 0.121 0.000 2.766 44 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 44 T C -1.831 172.916 174.700 0.078 0.000 1.024 44 T CA -1.130 61.029 62.100 0.098 0.000 1.018 44 T CB 0.475 69.408 68.868 0.108 0.000 1.002 44 T HN 0.525 nan 8.240 nan 0.000 0.532 45 P HA -0.137 nan 4.420 nan 0.000 0.216 45 P C 1.439 178.768 177.300 0.049 0.000 1.153 45 P CA 1.327 64.451 63.100 0.040 0.000 0.858 45 P CB -0.104 31.612 31.700 0.026 0.000 0.789 46 D N -1.526 118.917 120.400 0.070 0.000 2.309 46 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 46 D C 1.505 177.847 176.300 0.071 0.000 0.968 46 D CA 1.323 55.372 54.000 0.081 0.000 0.882 46 D CB -0.954 39.926 40.800 0.133 0.000 0.918 46 D HN 0.266 nan 8.370 nan 0.000 0.503 47 G N 1.334 110.177 108.800 0.072 0.000 2.189 47 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 47 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 47 G C 0.914 175.819 174.900 0.008 0.000 0.975 47 G CA 0.635 45.761 45.100 0.043 0.000 0.644 47 G HN 0.490 nan 8.290 nan 0.000 0.537 48 K N -0.352 120.051 120.400 0.004 0.000 2.387 48 K HA 0.310 4.630 4.320 -0.000 0.000 0.203 48 K C 0.198 176.523 176.600 -0.459 0.000 1.030 48 K CA 0.042 56.219 56.287 -0.184 0.000 1.099 48 K CB 0.546 32.923 32.500 -0.206 0.000 0.863 48 K HN 0.636 nan 8.250 nan 0.000 0.529 49 H N -0.723 118.348 119.070 0.002 0.000 2.980 49 H HA 0.618 5.174 4.556 -0.000 0.000 0.367 49 H C -1.294 174.040 175.328 0.009 0.000 1.206 49 H CA -0.918 55.131 56.048 0.002 0.000 1.126 49 H CB 2.115 31.881 29.762 0.008 0.000 1.838 49 H HN 0.073 nan 8.280 nan 0.000 0.552 50 A N 1.645 124.542 122.820 0.128 0.000 2.515 50 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 50 A C -1.384 176.250 177.584 0.084 0.000 1.059 50 A CA -0.576 51.509 52.037 0.080 0.000 0.698 50 A CB 1.060 20.055 19.000 -0.007 0.000 1.289 50 A HN 0.581 nan 8.150 nan 0.000 0.404 51 I N 1.359 121.996 120.570 0.111 0.000 2.406 51 I HA 0.390 4.559 4.170 -0.000 0.000 0.290 51 I C 0.318 176.501 176.117 0.110 0.000 0.999 51 I CA -0.499 60.869 61.300 0.113 0.000 1.124 51 I CB 2.135 40.220 38.000 0.141 0.000 1.289 51 I HN 0.533 nan 8.210 nan 0.000 0.441 52 S N 4.549 120.277 115.700 0.046 0.000 2.410 52 S HA 0.846 5.316 4.470 -0.000 0.000 0.304 52 S C -0.050 174.549 174.600 -0.002 0.000 1.095 52 S CA -0.019 58.176 58.200 -0.009 0.000 1.089 52 S CB 0.405 63.575 63.200 -0.050 0.000 0.968 52 S HN 0.972 nan 8.310 nan 0.000 0.480 53 G N 3.599 112.374 108.800 -0.042 0.000 2.335 53 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 53 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 53 G C -2.319 172.441 174.900 -0.233 0.000 1.261 53 G CA -0.676 44.371 45.100 -0.088 0.000 0.871 53 G HN 0.531 nan 8.290 nan 0.000 0.491 54 Y N 0.090 120.519 120.300 0.215 0.000 2.352 54 Y HA 0.720 5.270 4.550 -0.000 0.000 0.339 54 Y C 0.634 176.629 175.900 0.159 0.000 0.992 54 Y CA -0.701 57.510 58.100 0.186 0.000 1.100 54 Y CB 2.138 40.677 38.460 0.132 0.000 1.192 54 Y HN 0.576 nan 8.280 nan 0.000 0.458 55 M N 3.928 123.613 119.600 0.142 0.000 2.209 55 M HA 0.485 4.965 4.480 -0.000 0.000 0.355 55 M C -1.948 174.322 176.300 -0.049 0.000 1.171 55 M CA -0.359 54.941 55.300 0.000 0.000 1.069 55 M CB 0.769 33.214 32.600 -0.259 0.000 1.622 55 M HN 0.713 nan 8.290 nan 0.000 0.459 56 Y N 2.932 123.237 120.300 0.009 0.000 2.509 56 Y HA 0.447 4.996 4.550 -0.000 0.000 0.341 56 Y C 0.098 175.995 175.900 -0.005 0.000 1.038 56 Y CA -0.736 57.374 58.100 0.016 0.000 1.089 56 Y CB 1.406 39.877 38.460 0.019 0.000 1.241 56 Y HN 0.777 nan 8.280 nan 0.000 0.468 57 N N -0.604 118.182 118.700 0.143 0.000 2.725 57 N HA 0.220 4.960 4.740 -0.000 0.000 0.312 57 N C 0.259 175.818 175.510 0.082 0.000 1.295 57 N CA -0.604 52.494 53.050 0.079 0.000 0.914 57 N CB 0.362 38.875 38.487 0.043 0.000 1.177 57 N HN 0.646 nan 8.380 nan 0.000 0.601 58 E N -0.317 119.912 120.200 0.049 0.000 2.153 58 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 58 E C 0.853 177.477 176.600 0.040 0.000 0.988 58 E CA 1.042 57.465 56.400 0.037 0.000 0.811 58 E CB -0.113 29.601 29.700 0.023 0.000 0.746 58 E HN 0.528 nan 8.360 nan 0.000 0.466 59 K N -0.471 119.955 120.400 0.044 0.000 2.486 59 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 59 K C 1.060 177.696 176.600 0.061 0.000 1.033 59 K CA 0.525 56.836 56.287 0.041 0.000 1.004 59 K CB 0.387 32.906 32.500 0.032 0.000 0.798 59 K HN 0.255 nan 8.250 nan 0.000 0.495 60 G N 2.207 111.065 108.800 0.096 0.000 2.141 60 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.242 60 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.242 60 G C -0.250 174.779 174.900 0.215 0.000 0.982 60 G CA -0.012 45.182 45.100 0.157 0.000 0.662 60 G HN 0.432 nan 8.290 nan 0.000 0.527 61 E N 0.527 120.800 120.200 0.122 0.000 2.313 61 E HA 0.274 4.624 4.350 -0.000 0.000 0.276 61 E C 0.034 176.576 176.600 -0.097 0.000 1.031 61 E CA -0.732 55.690 56.400 0.037 0.000 0.857 61 E CB 0.282 29.985 29.700 0.005 0.000 1.040 61 E HN 0.154 nan 8.360 nan 0.000 0.408 62 N N 5.600 124.137 118.700 -0.272 0.000 2.448 62 N HA 0.019 4.759 4.740 -0.000 0.000 0.250 62 N C 0.862 176.203 175.510 -0.280 0.000 1.136 62 N CA 0.114 52.765 53.050 -0.664 0.000 0.953 62 N CB 0.280 38.417 38.487 -0.584 0.000 1.251 62 N HN 0.626 nan 8.380 nan 0.000 0.502 63 L N 1.540 122.641 121.223 -0.204 0.000 2.131 63 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 63 L C 2.051 178.896 176.870 -0.042 0.000 1.092 63 L CA 0.743 55.535 54.840 -0.079 0.000 0.759 63 L CB -0.312 41.732 42.059 -0.026 0.000 0.903 63 L HN 0.413 nan 8.230 nan 0.000 0.435 64 S N 0.102 115.803 115.700 0.002 0.000 2.355 64 S HA -0.184 4.285 4.470 -0.000 0.000 0.222 64 S C 1.754 176.374 174.600 0.033 0.000 1.031 64 S CA 1.691 59.932 58.200 0.068 0.000 0.993 64 S CB -0.368 62.936 63.200 0.173 0.000 0.859 64 S HN 0.445 nan 8.310 nan 0.000 0.453 65 N N 1.030 119.763 118.700 0.055 0.000 2.120 65 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 65 N C 1.620 177.128 175.510 -0.004 0.000 1.024 65 N CA 1.904 54.985 53.050 0.051 0.000 0.852 65 N CB -0.493 38.001 38.487 0.012 0.000 1.003 65 N HN 0.264 nan 8.380 nan 0.000 0.424 66 T N 0.530 115.060 114.554 -0.041 0.000 2.746 66 T HA -0.124 4.225 4.350 -0.000 0.000 0.267 66 T C 1.779 176.427 174.700 -0.086 0.000 1.039 66 T CA 1.116 63.185 62.100 -0.052 0.000 1.142 66 T CB -0.386 68.449 68.868 -0.055 0.000 0.866 66 T HN 0.191 nan 8.240 nan 0.000 0.444 67 L N 0.810 121.955 121.223 -0.130 0.000 2.056 67 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 67 L C 2.154 178.886 176.870 -0.230 0.000 1.078 67 L CA 1.474 56.181 54.840 -0.222 0.000 0.749 67 L CB -0.523 41.309 42.059 -0.377 0.000 0.901 67 L HN 0.253 nan 8.230 nan 0.000 0.433 68 I N -0.479 119.974 120.570 -0.195 0.000 2.226 68 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 68 I C 2.366 178.291 176.117 -0.320 0.000 1.100 68 I CA 1.530 62.679 61.300 -0.252 0.000 1.374 68 I CB -0.321 37.596 38.000 -0.139 0.000 1.057 68 I HN 0.360 nan 8.210 nan 0.000 0.413 69 E N 0.655 120.783 120.200 -0.121 0.000 2.051 69 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 69 E C 2.174 178.733 176.600 -0.068 0.000 0.991 69 E CA 1.211 57.608 56.400 -0.004 0.000 0.799 69 E CB -0.091 29.649 29.700 0.066 0.000 0.748 69 E HN 0.340 nan 8.360 nan 0.000 0.449 70 K N 0.596 120.940 120.400 -0.094 0.000 2.097 70 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 70 K C 1.684 178.217 176.600 -0.112 0.000 1.050 70 K CA 1.191 57.425 56.287 -0.088 0.000 0.938 70 K CB 0.260 32.706 32.500 -0.089 0.000 0.718 70 K HN -0.032 nan 8.250 nan 0.000 0.442 71 E N -0.023 120.077 120.200 -0.167 0.000 2.276 71 E HA 0.028 4.377 4.350 -0.000 0.000 0.193 71 E C 1.900 178.389 176.600 -0.185 0.000 0.983 71 E CA 0.630 56.931 56.400 -0.165 0.000 0.861 71 E CB 0.371 29.957 29.700 -0.189 0.000 0.817 71 E HN 0.426 nan 8.360 nan 0.000 0.485 72 I N -1.281 119.106 120.570 -0.305 0.000 3.300 72 I HA -0.028 4.141 4.170 -0.000 0.000 0.279 72 I C 1.739 177.710 176.117 -0.243 0.000 1.172 72 I CA 0.340 61.418 61.300 -0.370 0.000 1.431 72 I CB 0.065 37.664 38.000 -0.668 0.000 1.240 72 I HN -0.012 nan 8.210 nan 0.000 0.453 73 Y N 0.624 120.904 120.300 -0.033 0.000 2.441 73 Y HA 0.247 4.797 4.550 -0.000 0.000 0.288 73 Y C 2.716 178.591 175.900 -0.041 0.000 1.118 73 Y CA 0.392 58.471 58.100 -0.034 0.000 1.215 73 Y CB -0.217 38.220 38.460 -0.037 0.000 1.118 73 Y HN 0.004 nan 8.280 nan 0.000 0.547 74 A N 1.165 124.034 122.820 0.083 0.000 1.908 74 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 74 A C -0.430 177.162 177.584 0.014 0.000 1.181 74 A CA 1.582 53.634 52.037 0.025 0.000 0.627 74 A CB -1.752 17.243 19.000 -0.008 0.000 0.818 74 A HN 0.249 nan 8.150 nan 0.000 0.445 75 P HA -0.191 nan 4.420 nan 0.000 0.213 75 P C 1.797 179.110 177.300 0.021 0.000 1.170 75 P CA 2.240 65.345 63.100 0.008 0.000 0.902 75 P CB -0.172 31.525 31.700 -0.004 0.000 0.789 76 A N -0.651 122.187 122.820 0.029 0.000 2.015 76 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 76 A C 2.429 180.034 177.584 0.035 0.000 1.163 76 A CA 1.946 54.001 52.037 0.031 0.000 0.646 76 A CB -1.802 17.220 19.000 0.036 0.000 0.806 76 A HN 0.292 nan 8.150 nan 0.000 0.448 77 G N -0.245 108.576 108.800 0.036 0.000 2.414 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 77 G C 1.742 176.676 174.900 0.055 0.000 1.188 77 G CA 0.763 45.879 45.100 0.027 0.000 0.783 77 G HN 0.556 nan 8.290 nan 0.000 0.537 78 R N 0.310 120.835 120.500 0.041 0.000 2.096 78 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 78 R C 2.409 178.783 176.300 0.124 0.000 1.127 78 R CA 1.349 57.499 56.100 0.083 0.000 0.968 78 R CB -0.240 30.088 30.300 0.047 0.000 0.861 78 R HN 0.466 nan 8.270 nan 0.000 0.440 79 E N 1.010 121.254 120.200 0.074 0.000 2.031 79 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 79 E C 1.865 178.495 176.600 0.050 0.000 0.994 79 E CA 1.411 57.843 56.400 0.054 0.000 0.800 79 E CB 0.009 29.726 29.700 0.029 0.000 0.752 79 E HN 0.031 nan 8.360 nan 0.000 0.447 80 M N -0.462 119.168 119.600 0.050 0.000 2.229 80 M HA -0.089 4.390 4.480 -0.000 0.000 0.264 80 M C 2.155 178.469 176.300 0.024 0.000 1.063 80 M CA 1.055 56.361 55.300 0.009 0.000 1.114 80 M CB -1.434 31.155 32.600 -0.019 0.000 1.387 80 M HN 0.413 nan 8.290 nan 0.000 0.420 81 W N 1.174 122.406 121.300 -0.113 0.000 2.363 81 W HA -0.282 4.378 4.660 -0.001 0.000 0.296 81 W C 2.124 178.559 176.519 -0.139 0.000 1.212 81 W CA 1.666 58.936 57.345 -0.125 0.000 1.260 81 W CB -0.107 29.341 29.460 -0.021 0.000 1.131 81 W HN 0.300 nan 8.180 nan 0.000 0.530 82 Q N 0.784 120.631 119.800 0.078 0.000 2.083 82 Q HA -0.157 4.182 4.340 -0.000 0.000 0.198 82 Q C 2.199 178.152 176.000 -0.078 0.000 0.969 82 Q CA 1.602 57.407 55.803 0.002 0.000 0.838 82 Q CB -0.520 28.255 28.738 0.061 0.000 0.900 82 Q HN -0.053 nan 8.270 nan 0.000 0.436 83 R N -0.317 120.135 120.500 -0.080 0.000 2.096 83 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 83 R C 2.231 178.436 176.300 -0.158 0.000 1.127 83 R CA 1.586 57.636 56.100 -0.084 0.000 0.968 83 R CB -0.676 29.588 30.300 -0.060 0.000 0.861 83 R HN 0.450 nan 8.270 nan 0.000 0.440 84 M N 0.315 119.702 119.600 -0.355 0.000 2.175 84 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 84 M C 2.135 178.132 176.300 -0.505 0.000 1.063 84 M CA 1.255 56.190 55.300 -0.610 0.000 1.119 84 M CB -0.264 31.574 32.600 -1.270 0.000 1.377 84 M HN 0.014 nan 8.290 nan 0.000 0.415 85 E N 1.092 121.006 120.200 -0.476 0.000 2.118 85 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 85 E C 1.464 178.232 176.600 0.281 0.000 0.992 85 E CA 1.498 57.889 56.400 -0.015 0.000 0.804 85 E CB -0.049 29.612 29.700 -0.065 0.000 0.741 85 E HN 0.608 nan 8.360 nan 0.000 0.458 86 Q N 0.116 119.972 119.800 0.092 0.000 2.444 86 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 86 Q C 0.465 176.502 176.000 0.062 0.000 0.948 86 Q CA -0.159 55.690 55.803 0.076 0.000 0.946 86 Q CB 0.571 29.326 28.738 0.027 0.000 1.027 86 Q HN -0.002 nan 8.270 nan 0.000 0.513 87 S N -0.121 115.649 115.700 0.117 0.000 2.681 87 S HA 0.092 4.562 4.470 -0.000 0.000 0.270 87 S C -0.286 174.336 174.600 0.036 0.000 1.209 87 S CA -0.597 57.663 58.200 0.100 0.000 0.988 87 S CB 0.490 63.752 63.200 0.104 0.000 1.006 87 S HN 0.295 nan 8.310 nan 0.000 0.558 88 H N 2.051 121.078 119.070 -0.072 0.000 3.092 88 H HA 0.211 4.767 4.556 -0.000 0.000 0.263 88 H C -0.352 174.903 175.328 -0.122 0.000 1.611 88 H CA -0.551 55.386 56.048 -0.184 0.000 1.457 88 H CB -0.236 29.449 29.762 -0.129 0.000 1.731 88 H HN 0.461 nan 8.280 nan 0.000 0.532 89 W N 4.392 125.584 121.300 -0.179 0.000 2.509 89 W HA 0.487 5.147 4.660 -0.001 0.000 0.351 89 W C -1.588 174.810 176.519 -0.202 0.000 1.107 89 W CA -1.376 55.881 57.345 -0.146 0.000 1.264 89 W CB 0.555 29.977 29.460 -0.063 0.000 1.312 89 W HN 0.165 nan 8.180 nan 0.000 0.608 90 L N 3.063 124.404 121.223 0.197 0.000 2.295 90 L HA 0.332 4.671 4.340 -0.000 0.000 0.285 90 L C -0.093 176.978 176.870 0.335 0.000 1.035 90 L CA -1.182 53.738 54.840 0.133 0.000 0.806 90 L CB 1.349 43.429 42.059 0.035 0.000 1.214 90 L HN 0.281 nan 8.230 nan 0.000 0.426 91 L N 3.030 124.444 121.223 0.319 0.000 2.349 91 L HA 0.366 4.706 4.340 -0.000 0.000 0.275 91 L C -0.570 176.436 176.870 0.228 0.000 1.115 91 L CA 0.428 55.461 54.840 0.321 0.000 0.820 91 L CB 0.986 43.234 42.059 0.316 0.000 1.135 91 L HN 0.517 nan 8.230 nan 0.000 0.445 92 D N 3.959 124.467 120.400 0.180 0.000 2.402 92 D HA 0.648 5.288 4.640 -0.000 0.000 0.252 92 D C -0.213 176.137 176.300 0.084 0.000 1.294 92 D CA 0.794 54.899 54.000 0.174 0.000 0.948 92 D CB 0.844 41.789 40.800 0.241 0.000 1.202 92 D HN 0.968 nan 8.370 nan 0.000 0.561 93 G N 2.526 111.370 108.800 0.074 0.000 2.373 93 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.634 93 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.634 93 G C -1.072 173.854 174.900 0.043 0.000 1.267 93 G CA -1.106 44.016 45.100 0.037 0.000 1.008 93 G HN 0.347 nan 8.290 nan 0.000 0.497 94 K N 0.850 121.268 120.400 0.029 0.000 2.368 94 K HA 0.163 4.482 4.320 -0.000 0.000 0.282 94 K C 1.751 178.374 176.600 0.038 0.000 1.035 94 K CA 0.203 56.510 56.287 0.033 0.000 0.973 94 K CB 1.391 33.906 32.500 0.025 0.000 0.957 94 K HN 0.800 nan 8.250 nan 0.000 0.474 95 K N 0.984 121.416 120.400 0.053 0.000 2.360 95 K HA -0.146 4.173 4.320 -0.000 0.000 0.201 95 K C 0.405 177.035 176.600 0.050 0.000 1.046 95 K CA 1.669 57.997 56.287 0.069 0.000 0.945 95 K CB 0.114 32.665 32.500 0.084 0.000 0.750 95 K HN 0.447 nan 8.250 nan 0.000 0.464 96 D N 0.894 121.317 120.400 0.038 0.000 2.363 96 D HA 0.116 4.756 4.640 -0.000 0.000 0.214 96 D C 0.096 176.412 176.300 0.026 0.000 1.093 96 D CA -0.365 53.656 54.000 0.034 0.000 0.837 96 D CB 0.123 40.942 40.800 0.032 0.000 0.948 96 D HN 0.285 nan 8.370 nan 0.000 0.507 97 A N 2.456 125.288 122.820 0.019 0.000 2.548 97 A HA 0.206 4.526 4.320 -0.000 0.000 0.247 97 A C -0.882 176.712 177.584 0.017 0.000 1.067 97 A CA -0.713 51.334 52.037 0.016 0.000 0.757 97 A CB 0.373 19.376 19.000 0.005 0.000 0.996 97 A HN 0.095 nan 8.150 nan 0.000 0.504 98 P HA -0.070 nan 4.420 nan 0.000 0.218 98 P C 0.313 177.635 177.300 0.036 0.000 1.149 98 P CA 1.007 64.127 63.100 0.033 0.000 0.817 98 P CB -0.032 31.688 31.700 0.033 0.000 0.785 99 V N 1.913 121.841 119.914 0.024 0.000 2.407 99 V HA 0.236 4.355 4.120 -0.000 0.000 0.278 99 V C 0.630 176.731 176.094 0.011 0.000 1.037 99 V CA -0.507 61.807 62.300 0.023 0.000 0.900 99 V CB 1.245 33.060 31.823 -0.013 0.000 0.983 99 V HN -0.098 nan 8.190 nan 0.000 0.459 100 I N 5.317 125.930 120.570 0.071 0.000 2.404 100 I HA 0.542 4.712 4.170 -0.000 0.000 0.293 100 I C -0.701 175.458 176.117 0.070 0.000 0.992 100 I CA -0.660 60.628 61.300 -0.021 0.000 1.149 100 I CB 2.004 39.990 38.000 -0.024 0.000 1.315 100 I HN 0.273 nan 8.210 nan 0.000 0.446 101 V N 6.640 126.466 119.914 -0.146 0.000 2.577 101 V HA 0.369 4.488 4.120 -0.000 0.000 0.303 101 V C -0.973 174.970 176.094 -0.251 0.000 1.042 101 V CA -0.746 61.557 62.300 0.005 0.000 0.872 101 V CB 1.693 33.564 31.823 0.081 0.000 0.998 101 V HN 0.411 nan 8.190 nan 0.000 0.423 102 Y N 2.985 123.297 120.300 0.020 0.000 2.334 102 Y HA 0.699 5.249 4.550 -0.000 0.000 0.328 102 Y C 0.111 176.031 175.900 0.033 0.000 1.130 102 Y CA -0.636 57.389 58.100 -0.125 0.000 1.163 102 Y CB 1.997 40.295 38.460 -0.269 0.000 1.207 102 Y HN 0.375 nan 8.280 nan 0.000 0.471 103 V N 4.277 124.247 119.914 0.093 0.000 2.623 103 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 103 V C -0.990 175.123 176.094 0.032 0.000 1.054 103 V CA -1.258 61.136 62.300 0.157 0.000 0.882 103 V CB 1.339 33.333 31.823 0.286 0.000 1.002 103 V HN 0.488 nan 8.190 nan 0.000 0.424 104 F N 3.355 123.437 119.950 0.221 0.000 2.411 104 F HA 0.747 5.274 4.527 -0.000 0.000 0.355 104 F C 0.663 176.555 175.800 0.153 0.000 1.117 104 F CA -0.040 58.056 58.000 0.160 0.000 1.139 104 F CB 1.435 40.536 39.000 0.168 0.000 1.120 104 F HN 0.614 nan 8.300 nan 0.000 0.493 105 A N 3.203 126.163 122.820 0.233 0.000 2.435 105 A HA 0.559 4.878 4.320 -0.000 0.000 0.304 105 A C -1.454 176.222 177.584 0.154 0.000 1.064 105 A CA -0.685 51.499 52.037 0.246 0.000 0.727 105 A CB 1.551 20.776 19.000 0.373 0.000 1.284 105 A HN 0.604 nan 8.150 nan 0.000 0.415 106 D N 1.224 121.761 120.400 0.227 0.000 2.342 106 D HA 0.469 5.109 4.640 -0.000 0.000 0.243 106 D C -2.009 174.431 176.300 0.232 0.000 1.019 106 D CA -1.658 52.449 54.000 0.179 0.000 0.864 106 D CB 2.463 43.379 40.800 0.193 0.000 1.315 106 D HN 0.094 nan 8.370 nan 0.000 0.468 107 P HA 0.023 nan 4.420 nan 0.000 0.222 107 P C -0.122 177.032 177.300 -0.244 0.000 1.147 107 P CA 0.878 63.917 63.100 -0.101 0.000 0.790 107 P CB 0.043 31.437 31.700 -0.510 0.000 0.780 108 F N -0.744 119.345 119.950 0.231 0.000 2.389 108 F HA 0.341 4.867 4.527 -0.000 0.000 0.327 108 F C 0.067 175.945 175.800 0.129 0.000 1.204 108 F CA -0.723 57.378 58.000 0.169 0.000 1.209 108 F CB 0.471 39.541 39.000 0.116 0.000 1.460 108 F HN -0.128 nan 8.300 nan 0.000 0.537 109 C N 3.497 122.933 119.300 0.226 0.000 2.679 109 C HA 0.388 4.848 4.460 -0.000 0.000 0.354 109 C C -1.651 173.418 174.990 0.131 0.000 1.067 109 C CA -1.745 57.376 59.018 0.172 0.000 1.317 109 C CB 0.775 28.642 27.740 0.212 0.000 1.843 109 C HN 0.414 nan 8.230 nan 0.000 0.459 110 P HA -0.128 nan 4.420 nan 0.000 0.215 110 P C 0.872 178.268 177.300 0.160 0.000 1.157 110 P CA 1.655 64.763 63.100 0.014 0.000 0.874 110 P CB -0.023 31.590 31.700 -0.145 0.000 0.790 111 Y N -1.677 118.704 120.300 0.135 0.000 2.439 111 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 111 Y C 2.495 178.530 175.900 0.224 0.000 1.130 111 Y CA -0.552 57.642 58.100 0.157 0.000 1.254 111 Y CB -1.656 36.878 38.460 0.123 0.000 1.000 111 Y HN 0.041 nan 8.280 nan 0.000 0.554 112 C N -0.047 119.480 119.300 0.379 0.000 2.446 112 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 112 C C 2.878 178.102 174.990 0.390 0.000 1.275 112 C CA 1.046 60.307 59.018 0.406 0.000 1.727 112 C CB -0.643 27.331 27.740 0.391 0.000 2.010 112 C HN 0.452 nan 8.230 nan 0.000 0.486 113 K N 0.530 121.084 120.400 0.256 0.000 2.097 113 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 113 K C 2.021 178.796 176.600 0.293 0.000 1.050 113 K CA 1.468 57.856 56.287 0.169 0.000 0.938 113 K CB -0.272 32.236 32.500 0.013 0.000 0.718 113 K HN 0.578 nan 8.250 nan 0.000 0.442 114 Q N -0.582 119.399 119.800 0.303 0.000 2.119 114 Q HA -0.154 4.185 4.340 -0.000 0.000 0.201 114 Q C 1.950 178.122 176.000 0.286 0.000 0.972 114 Q CA 1.473 57.445 55.803 0.282 0.000 0.847 114 Q CB -0.172 28.745 28.738 0.299 0.000 0.903 114 Q HN 0.279 nan 8.270 nan 0.000 0.433 115 F N -0.174 119.893 119.950 0.196 0.000 2.186 115 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 115 F C 1.831 177.731 175.800 0.166 0.000 1.090 115 F CA 1.078 59.163 58.000 0.140 0.000 1.307 115 F CB -0.426 38.656 39.000 0.136 0.000 1.019 115 F HN 0.160 nan 8.300 nan 0.000 0.489 116 W N 1.475 122.733 121.300 -0.070 0.000 2.335 116 W HA -0.283 4.377 4.660 -0.000 0.000 0.311 116 W C 2.569 178.980 176.519 -0.181 0.000 1.213 116 W CA 2.346 59.590 57.345 -0.168 0.000 1.274 116 W CB -0.686 28.736 29.460 -0.064 0.000 1.148 116 W HN 0.196 nan 8.180 nan 0.000 0.498 117 Q N 0.506 120.386 119.800 0.133 0.000 2.084 117 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 117 Q C 2.217 178.108 176.000 -0.181 0.000 0.978 117 Q CA 2.417 58.199 55.803 -0.034 0.000 0.844 117 Q CB -0.693 28.157 28.738 0.187 0.000 0.898 117 Q HN 0.513 nan 8.270 nan 0.000 0.426 118 Q N -0.848 118.879 119.800 -0.122 0.000 2.135 118 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 118 Q C 1.845 177.797 176.000 -0.079 0.000 0.981 118 Q CA 1.353 57.115 55.803 -0.067 0.000 0.856 118 Q CB -0.221 28.515 28.738 -0.004 0.000 0.902 118 Q HN 0.510 nan 8.270 nan 0.000 0.425 119 A N 0.613 123.221 122.820 -0.353 0.000 2.119 119 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 119 A C 1.724 179.216 177.584 -0.153 0.000 1.152 119 A CA 0.301 52.181 52.037 -0.261 0.000 0.708 119 A CB -0.089 18.559 19.000 -0.587 0.000 0.805 119 A HN 0.098 nan 8.150 nan 0.000 0.460 120 R N 0.263 120.552 120.500 -0.351 0.000 2.134 120 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 120 R C -0.565 175.609 176.300 -0.210 0.000 1.143 120 R CA 2.077 57.963 56.100 -0.356 0.000 0.957 120 R CB -2.396 27.663 30.300 -0.401 0.000 0.867 120 R HN 0.380 nan 8.270 nan 0.000 0.441 121 P HA -0.182 nan 4.420 nan 0.000 0.216 121 P C 1.316 178.414 177.300 -0.337 0.000 1.153 121 P CA 1.243 64.114 63.100 -0.382 0.000 0.858 121 P CB -0.257 31.016 31.700 -0.712 0.000 0.789 122 W N -1.304 119.903 121.300 -0.154 0.000 2.453 122 W HA 0.002 4.662 4.660 -0.000 0.000 0.289 122 W C 1.982 178.424 176.519 -0.128 0.000 1.215 122 W CA 0.507 57.776 57.345 -0.126 0.000 1.297 122 W CB -0.970 28.415 29.460 -0.124 0.000 1.113 122 W HN -0.212 nan 8.180 nan 0.000 0.551 123 V N 0.725 120.682 119.914 0.072 0.000 2.379 123 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 123 V C 1.479 177.549 176.094 -0.040 0.000 1.044 123 V CA 1.885 64.173 62.300 -0.020 0.000 1.036 123 V CB -0.801 30.953 31.823 -0.115 0.000 0.664 123 V HN -0.063 nan 8.190 nan 0.000 0.453 124 D N 0.225 120.578 120.400 -0.079 0.000 2.378 124 D HA -0.033 4.606 4.640 -0.000 0.000 0.227 124 D C 1.958 178.223 176.300 -0.059 0.000 1.012 124 D CA 1.210 55.167 54.000 -0.072 0.000 0.905 124 D CB 0.118 40.858 40.800 -0.100 0.000 0.895 124 D HN 0.631 nan 8.370 nan 0.000 0.532 125 S N -1.733 113.935 115.700 -0.053 0.000 2.559 125 S HA 0.355 4.825 4.470 -0.000 0.000 0.226 125 S C 1.649 176.241 174.600 -0.013 0.000 1.000 125 S CA 0.315 58.486 58.200 -0.048 0.000 0.948 125 S CB 0.788 63.938 63.200 -0.084 0.000 0.870 125 S HN 0.181 nan 8.310 nan 0.000 0.497 126 G N 1.925 110.726 108.800 0.003 0.000 2.162 126 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 126 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 126 G C 0.745 175.665 174.900 0.033 0.000 0.976 126 G CA 0.624 45.734 45.100 0.015 0.000 0.655 126 G HN 0.551 nan 8.290 nan 0.000 0.533 127 K N -0.979 119.458 120.400 0.061 0.000 2.137 127 K HA 0.353 4.673 4.320 -0.000 0.000 0.202 127 K C 0.804 177.451 176.600 0.078 0.000 1.052 127 K CA 1.244 57.588 56.287 0.094 0.000 0.961 127 K CB 0.513 33.126 32.500 0.187 0.000 0.741 127 K HN 0.320 nan 8.250 nan 0.000 0.452 128 V N 1.798 121.756 119.914 0.072 0.000 2.876 128 V HA 0.165 4.285 4.120 -0.000 0.000 0.312 128 V C -1.177 174.907 176.094 -0.016 0.000 1.085 128 V CA -1.054 61.253 62.300 0.012 0.000 0.945 128 V CB 1.845 33.655 31.823 -0.021 0.000 1.017 128 V HN 0.198 nan 8.190 nan 0.000 0.428 129 Q N 3.876 123.643 119.800 -0.054 0.000 2.340 129 Q HA 0.786 5.126 4.340 -0.000 0.000 0.268 129 Q C -1.702 174.219 176.000 -0.131 0.000 1.031 129 Q CA -0.767 54.992 55.803 -0.075 0.000 0.804 129 Q CB 2.469 31.156 28.738 -0.085 0.000 1.286 129 Q HN 0.615 nan 8.270 nan 0.000 0.448 130 L N 2.939 124.112 121.223 -0.084 0.000 2.289 130 L HA 0.553 4.893 4.340 -0.000 0.000 0.285 130 L C -0.071 176.726 176.870 -0.122 0.000 1.049 130 L CA -0.748 54.047 54.840 -0.075 0.000 0.804 130 L CB 1.289 43.382 42.059 0.055 0.000 1.195 130 L HN 0.615 nan 8.230 nan 0.000 0.428 131 R N 2.001 122.311 120.500 -0.316 0.000 2.320 131 R HA 0.340 4.680 4.340 -0.000 0.000 0.319 131 R C -0.833 175.409 176.300 -0.097 0.000 0.969 131 R CA -0.509 55.375 56.100 -0.360 0.000 0.857 131 R CB 1.483 31.044 30.300 -1.231 0.000 1.160 131 R HN 0.486 nan 8.270 nan 0.000 0.491 132 T N 4.533 119.126 114.554 0.065 0.000 2.780 132 T HA 0.286 4.635 4.350 -0.000 0.000 0.294 132 T C 0.236 174.900 174.700 -0.060 0.000 0.949 132 T CA -0.324 61.774 62.100 -0.003 0.000 1.074 132 T CB 0.635 69.457 68.868 -0.077 0.000 0.910 132 T HN 0.282 nan 8.240 nan 0.000 0.501 133 L N 4.819 125.951 121.223 -0.152 0.000 2.283 133 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 133 L C 0.074 176.880 176.870 -0.108 0.000 1.033 133 L CA -0.629 54.120 54.840 -0.150 0.000 0.848 133 L CB 0.483 42.295 42.059 -0.411 0.000 1.226 133 L HN 0.422 nan 8.230 nan 0.000 0.429 134 L N 4.210 125.338 121.223 -0.157 0.000 2.456 134 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 134 L C 0.170 177.022 176.870 -0.030 0.000 1.189 134 L CA -0.206 54.518 54.840 -0.194 0.000 0.846 134 L CB 1.066 42.931 42.059 -0.324 0.000 1.111 134 L HN 0.404 nan 8.230 nan 0.000 0.475 135 V N -0.727 119.192 119.914 0.008 0.000 3.078 135 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 135 V C -0.137 175.984 176.094 0.045 0.000 1.138 135 V CA -0.580 61.756 62.300 0.060 0.000 1.007 135 V CB 1.855 33.755 31.823 0.129 0.000 1.045 135 V HN 0.750 nan 8.190 nan 0.000 0.432 136 G N 0.410 109.241 108.800 0.051 0.000 3.749 136 G HA2 0.584 4.543 3.960 -0.000 0.000 0.339 136 G HA3 0.584 4.543 3.960 -0.000 0.000 0.339 136 G C -0.033 174.911 174.900 0.074 0.000 1.513 136 G CA 0.218 45.360 45.100 0.070 0.000 1.035 136 G HN 1.837 nan 8.290 nan 0.000 0.480 137 V N -0.564 119.404 119.914 0.089 0.000 3.411 137 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 137 V C 1.393 177.533 176.094 0.077 0.000 1.543 137 V CA 0.085 62.427 62.300 0.070 0.000 1.028 137 V CB -0.436 31.419 31.823 0.055 0.000 0.840 137 V HN 0.363 nan 8.190 nan 0.000 0.435 138 I N 0.262 120.901 120.570 0.114 0.000 2.429 138 I HA 0.286 4.456 4.170 -0.000 0.000 0.247 138 I C 1.099 177.263 176.117 0.078 0.000 1.099 138 I CA 1.155 62.520 61.300 0.109 0.000 1.422 138 I CB -0.478 37.616 38.000 0.156 0.000 1.112 138 I HN 0.304 nan 8.210 nan 0.000 0.430 139 K N 0.155 120.611 120.400 0.092 0.000 2.350 139 K HA 0.367 4.687 4.320 -0.000 0.000 0.241 139 K C -1.846 174.739 176.600 -0.024 0.000 0.994 139 K CA -1.960 54.312 56.287 -0.024 0.000 0.839 139 K CB 0.857 33.228 32.500 -0.215 0.000 1.244 139 K HN -0.315 nan 8.250 nan 0.000 0.443 140 P HA -0.182 nan 4.420 nan 0.000 0.216 140 P C 0.797 178.087 177.300 -0.017 0.000 1.150 140 P CA 1.396 64.471 63.100 -0.042 0.000 0.843 140 P CB 0.442 32.104 31.700 -0.063 0.000 0.787 141 E N -1.110 119.055 120.200 -0.058 0.000 2.489 141 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 141 E C 1.683 178.452 176.600 0.281 0.000 1.057 141 E CA 0.373 56.810 56.400 0.061 0.000 0.866 141 E CB -0.788 28.912 29.700 -0.001 0.000 0.916 141 E HN -0.038 nan 8.360 nan 0.000 0.500 142 S N 1.409 117.288 115.700 0.298 0.000 2.365 142 S HA -0.117 4.352 4.470 -0.000 0.000 0.225 142 S C -0.910 173.797 174.600 0.178 0.000 1.039 142 S CA 1.651 60.074 58.200 0.371 0.000 1.033 142 S CB -0.984 62.391 63.200 0.291 0.000 0.887 142 S HN 0.385 nan 8.310 nan 0.000 0.447 143 P HA -0.022 nan 4.420 nan 0.000 0.214 143 P C 1.511 178.837 177.300 0.044 0.000 1.162 143 P CA 1.487 64.621 63.100 0.056 0.000 0.879 143 P CB -0.137 31.587 31.700 0.040 0.000 0.786 144 A N -1.095 121.763 122.820 0.064 0.000 1.933 144 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 144 A C 2.237 179.852 177.584 0.050 0.000 1.175 144 A CA 2.363 54.431 52.037 0.052 0.000 0.628 144 A CB -1.883 17.154 19.000 0.062 0.000 0.814 144 A HN 0.154 nan 8.150 nan 0.000 0.444 145 T N 0.097 114.705 114.554 0.089 0.000 2.777 145 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 145 T C 2.255 176.908 174.700 -0.079 0.000 1.040 145 T CA 1.412 63.528 62.100 0.028 0.000 1.141 145 T CB -0.407 68.492 68.868 0.051 0.000 0.868 145 T HN 0.580 nan 8.240 nan 0.000 0.444 146 A N 1.526 124.304 122.820 -0.070 0.000 1.902 146 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 146 A C 2.628 180.157 177.584 -0.093 0.000 1.181 146 A CA 1.861 53.826 52.037 -0.119 0.000 0.623 146 A CB -1.096 17.848 19.000 -0.093 0.000 0.818 146 A HN 0.500 nan 8.150 nan 0.000 0.443 147 A N -0.212 122.576 122.820 -0.054 0.000 1.933 147 A HA 0.172 4.491 4.320 -0.000 0.000 0.218 147 A C 2.475 180.036 177.584 -0.039 0.000 1.175 147 A CA 1.997 54.005 52.037 -0.049 0.000 0.628 147 A CB -0.937 18.044 19.000 -0.031 0.000 0.814 147 A HN 1.061 nan 8.150 nan 0.000 0.444 148 A N -0.087 122.717 122.820 -0.026 0.000 1.933 148 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 148 A C 2.095 179.671 177.584 -0.013 0.000 1.175 148 A CA 1.494 53.525 52.037 -0.011 0.000 0.628 148 A CB -0.562 18.442 19.000 0.006 0.000 0.814 148 A HN 0.506 nan 8.150 nan 0.000 0.444 149 I N -0.409 120.139 120.570 -0.037 0.000 2.252 149 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 149 I C 2.213 178.329 176.117 -0.001 0.000 1.102 149 I CA 1.044 62.336 61.300 -0.013 0.000 1.385 149 I CB -0.291 37.688 38.000 -0.034 0.000 1.064 149 I HN 0.268 nan 8.210 nan 0.000 0.414 150 L N 0.459 121.663 121.223 -0.032 0.000 2.201 150 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 150 L C 2.540 179.401 176.870 -0.015 0.000 1.105 150 L CA 0.961 55.786 54.840 -0.024 0.000 0.775 150 L CB -0.577 41.433 42.059 -0.082 0.000 0.913 150 L HN 0.232 nan 8.230 nan 0.000 0.440 151 A N -1.121 121.689 122.820 -0.017 0.000 2.208 151 A HA 0.082 4.402 4.320 -0.000 0.000 0.209 151 A C 1.359 178.947 177.584 0.005 0.000 1.161 151 A CA 0.045 52.076 52.037 -0.010 0.000 0.782 151 A CB -0.140 18.852 19.000 -0.012 0.000 0.816 151 A HN 0.291 nan 8.150 nan 0.000 0.477 152 S N 0.006 115.716 115.700 0.016 0.000 2.589 152 S HA 0.128 4.598 4.470 -0.000 0.000 0.265 152 S C 1.083 175.698 174.600 0.025 0.000 1.342 152 S CA -0.254 57.962 58.200 0.026 0.000 1.005 152 S CB 0.828 64.052 63.200 0.040 0.000 0.909 152 S HN 0.481 nan 8.310 nan 0.000 0.555 153 K N 0.702 121.117 120.400 0.025 0.000 2.063 153 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 153 K C 0.276 176.891 176.600 0.026 0.000 1.048 153 K CA 1.229 57.529 56.287 0.022 0.000 0.928 153 K CB 0.043 32.555 32.500 0.020 0.000 0.713 153 K HN 0.443 nan 8.250 nan 0.000 0.442 154 D N -0.762 119.659 120.400 0.036 0.000 2.400 154 D HA 0.170 4.809 4.640 -0.000 0.000 0.272 154 D C -2.302 174.035 176.300 0.062 0.000 1.220 154 D CA -2.389 51.637 54.000 0.043 0.000 0.897 154 D CB 1.348 42.174 40.800 0.044 0.000 1.134 154 D HN -0.221 nan 8.370 nan 0.000 0.507 155 P HA -0.167 nan 4.420 nan 0.000 0.215 155 P C 1.200 178.579 177.300 0.132 0.000 1.157 155 P CA 1.666 64.815 63.100 0.083 0.000 0.874 155 P CB 0.356 32.097 31.700 0.070 0.000 0.790 156 A N -0.292 122.598 122.820 0.117 0.000 1.908 156 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 156 A C 2.294 180.001 177.584 0.206 0.000 1.181 156 A CA 2.009 54.151 52.037 0.175 0.000 0.627 156 A CB -1.223 17.855 19.000 0.129 0.000 0.818 156 A HN 0.136 nan 8.150 nan 0.000 0.445 157 K N -1.044 119.440 120.400 0.140 0.000 2.057 157 K HA -0.110 4.209 4.320 -0.000 0.000 0.206 157 K C 1.978 178.648 176.600 0.118 0.000 1.050 157 K CA 1.708 58.066 56.287 0.118 0.000 0.935 157 K CB -0.291 32.257 32.500 0.081 0.000 0.715 157 K HN 0.440 nan 8.250 nan 0.000 0.439 158 T N 0.631 115.262 114.554 0.128 0.000 2.788 158 T HA -0.185 4.164 4.350 -0.000 0.000 0.268 158 T C 1.178 175.989 174.700 0.184 0.000 1.044 158 T CA 1.214 63.391 62.100 0.128 0.000 1.139 158 T CB -0.291 68.647 68.868 0.117 0.000 0.867 158 T HN 0.490 nan 8.240 nan 0.000 0.454 159 W N 1.695 123.009 121.300 0.023 0.000 2.381 159 W HA -0.154 4.505 4.660 -0.000 0.000 0.301 159 W C 1.981 178.503 176.519 0.006 0.000 1.205 159 W CA 0.917 58.272 57.345 0.017 0.000 1.285 159 W CB -0.151 29.325 29.460 0.027 0.000 1.133 159 W HN 0.349 nan 8.180 nan 0.000 0.521 160 Q N 0.306 120.102 119.800 -0.007 0.000 2.084 160 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 160 Q C 2.320 178.132 176.000 -0.312 0.000 0.978 160 Q CA 2.129 57.856 55.803 -0.126 0.000 0.844 160 Q CB -0.461 28.363 28.738 0.144 0.000 0.898 160 Q HN 0.458 nan 8.270 nan 0.000 0.426 161 Q N -0.806 118.900 119.800 -0.157 0.000 2.119 161 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 161 Q C 1.685 177.515 176.000 -0.283 0.000 0.972 161 Q CA 1.231 56.930 55.803 -0.173 0.000 0.847 161 Q CB -0.174 28.529 28.738 -0.057 0.000 0.903 161 Q HN 0.405 nan 8.270 nan 0.000 0.433 162 Y N 1.823 121.888 120.300 -0.391 0.000 2.145 162 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 162 Y C 2.183 177.675 175.900 -0.680 0.000 1.145 162 Y CA 1.529 59.363 58.100 -0.444 0.000 1.148 162 Y CB 0.229 38.468 38.460 -0.368 0.000 0.981 162 Y HN 0.023 nan 8.280 nan 0.000 0.507 163 E N 0.011 119.653 120.200 -0.930 0.000 2.072 163 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 163 E C 2.393 178.262 176.600 -1.217 0.000 0.985 163 E CA 1.086 56.773 56.400 -1.188 0.000 0.801 163 E CB -0.709 27.940 29.700 -1.752 0.000 0.750 163 E HN 0.549 nan 8.360 nan 0.000 0.452 164 A N 0.975 122.978 122.820 -1.361 0.000 1.972 164 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 164 A C 2.282 179.592 177.584 -0.456 0.000 1.169 164 A CA 1.490 52.950 52.037 -0.962 0.000 0.635 164 A CB -0.249 18.424 19.000 -0.545 0.000 0.810 164 A HN 0.129 nan 8.150 nan 0.000 0.446 165 S N -1.285 114.149 115.700 -0.443 0.000 2.593 165 S HA 0.348 4.818 4.470 -0.000 0.000 0.217 165 S C 1.343 175.744 174.600 -0.331 0.000 0.966 165 S CA 0.636 58.646 58.200 -0.317 0.000 0.914 165 S CB -0.111 62.914 63.200 -0.292 0.000 0.776 165 S HN 1.561 nan 8.310 nan 0.000 0.523 166 G N 1.141 109.704 108.800 -0.394 0.000 2.179 166 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.257 166 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.257 166 G C 0.890 175.543 174.900 -0.412 0.000 1.010 166 G CA 0.215 45.123 45.100 -0.319 0.000 0.736 166 G HN 1.362 nan 8.290 nan 0.000 0.513 167 G N -1.131 107.230 108.800 -0.731 0.000 2.159 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 167 G C 0.966 175.523 174.900 -0.571 0.000 0.977 167 G CA 1.272 45.745 45.100 -1.045 0.000 0.652 167 G HN 0.944 nan 8.290 nan 0.000 0.531 168 K N -0.790 119.380 120.400 -0.383 0.000 2.418 168 K HA 0.238 4.557 4.320 -0.000 0.000 0.195 168 K C 1.232 177.735 176.600 -0.163 0.000 1.035 168 K CA -0.004 56.161 56.287 -0.203 0.000 1.003 168 K CB 0.257 32.668 32.500 -0.149 0.000 0.793 168 K HN 0.399 nan 8.250 nan 0.000 0.494 169 L N 2.714 123.801 121.223 -0.226 0.000 2.559 169 L HA -0.047 4.293 4.340 -0.000 0.000 0.274 169 L C -0.351 176.515 176.870 -0.005 0.000 1.205 169 L CA 0.673 55.452 54.840 -0.101 0.000 0.907 169 L CB 0.170 42.183 42.059 -0.076 0.000 1.153 169 L HN -0.067 nan 8.230 nan 0.000 0.490 170 K N 5.911 126.319 120.400 0.012 0.000 2.185 170 K HA 0.536 4.855 4.320 -0.000 0.000 0.271 170 K C -0.842 175.797 176.600 0.064 0.000 1.013 170 K CA -0.387 55.925 56.287 0.042 0.000 0.943 170 K CB 0.868 33.383 32.500 0.025 0.000 0.998 170 K HN 0.562 nan 8.250 nan 0.000 0.468 171 L N 1.137 122.407 121.223 0.078 0.000 2.327 171 L HA 0.354 4.694 4.340 -0.000 0.000 0.258 171 L C -0.121 176.782 176.870 0.056 0.000 1.024 171 L CA -0.930 53.954 54.840 0.074 0.000 0.825 171 L CB 1.819 43.933 42.059 0.093 0.000 1.386 171 L HN 0.603 nan 8.230 nan 0.000 0.417 172 N N 0.865 119.592 118.700 0.045 0.000 2.817 172 N HA 0.250 4.990 4.740 -0.000 0.000 0.234 172 N C -1.183 174.347 175.510 0.033 0.000 1.066 172 N CA -0.254 52.817 53.050 0.035 0.000 0.926 172 N CB 1.174 39.678 38.487 0.027 0.000 1.176 172 N HN 0.218 nan 8.380 nan 0.000 0.506 173 V N 4.395 124.333 119.914 0.039 0.000 2.470 173 V HA 0.170 4.290 4.120 -0.000 0.000 0.276 173 V C -1.583 174.526 176.094 0.026 0.000 1.040 173 V CA -1.028 61.294 62.300 0.036 0.000 1.008 173 V CB 0.467 32.321 31.823 0.051 0.000 0.990 173 V HN 0.526 nan 8.190 nan 0.000 0.477 174 P HA 0.171 nan 4.420 nan 0.000 0.271 174 P C 0.825 178.132 177.300 0.012 0.000 1.233 174 P CA -0.108 62.998 63.100 0.011 0.000 0.789 174 P CB 0.619 32.321 31.700 0.005 0.000 0.951 175 A N 1.346 124.171 122.820 0.009 0.000 2.024 175 A HA -0.095 4.224 4.320 -0.000 0.000 0.220 175 A C 0.838 178.426 177.584 0.006 0.000 1.164 175 A CA 1.409 53.451 52.037 0.008 0.000 0.643 175 A CB -0.807 18.196 19.000 0.005 0.000 0.806 175 A HN 0.791 nan 8.150 nan 0.000 0.451 176 N N -2.493 116.210 118.700 0.004 0.000 3.046 176 N HA 0.279 5.019 4.740 -0.000 0.000 0.243 176 N C -1.548 173.960 175.510 -0.003 0.000 1.452 176 N CA -0.533 52.517 53.050 0.001 0.000 0.882 176 N CB 1.097 39.583 38.487 -0.001 0.000 1.425 176 N HN -0.133 nan 8.380 nan 0.000 0.517 177 V N 1.473 121.384 119.914 -0.005 0.000 2.432 177 V HA 0.233 4.353 4.120 -0.000 0.000 0.271 177 V C 1.139 177.221 176.094 -0.019 0.000 1.046 177 V CA -0.524 61.768 62.300 -0.013 0.000 0.945 177 V CB 0.528 32.344 31.823 -0.012 0.000 0.992 177 V HN 0.816 nan 8.190 nan 0.000 0.471 178 S N 3.363 119.047 115.700 -0.027 0.000 2.593 178 S HA 0.074 4.544 4.470 -0.000 0.000 0.269 178 S C 1.294 175.873 174.600 -0.036 0.000 1.334 178 S CA 0.149 58.332 58.200 -0.030 0.000 1.015 178 S CB 1.009 64.188 63.200 -0.035 0.000 0.912 178 S HN 0.723 nan 8.310 nan 0.000 0.541 179 T N 2.060 116.595 114.554 -0.032 0.000 2.720 179 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 179 T C 1.503 176.175 174.700 -0.047 0.000 1.037 179 T CA 2.126 64.206 62.100 -0.033 0.000 1.144 179 T CB -0.567 68.285 68.868 -0.027 0.000 0.864 179 T HN 0.782 nan 8.240 nan 0.000 0.444 180 E N 1.390 121.557 120.200 -0.056 0.000 2.077 180 E HA -0.113 4.236 4.350 -0.000 0.000 0.193 180 E C 2.417 178.950 176.600 -0.111 0.000 0.989 180 E CA 1.051 57.403 56.400 -0.080 0.000 0.800 180 E CB -0.284 29.366 29.700 -0.083 0.000 0.746 180 E HN 0.541 nan 8.360 nan 0.000 0.452 181 Q N -0.451 119.288 119.800 -0.102 0.000 2.119 181 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 181 Q C 2.084 178.031 176.000 -0.088 0.000 0.972 181 Q CA 1.309 57.043 55.803 -0.115 0.000 0.847 181 Q CB -0.128 28.559 28.738 -0.086 0.000 0.903 181 Q HN 0.190 nan 8.270 nan 0.000 0.433 182 M N 0.910 120.474 119.600 -0.060 0.000 2.159 182 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 182 M C 1.919 178.193 176.300 -0.044 0.000 1.063 182 M CA 1.631 56.906 55.300 -0.042 0.000 1.110 182 M CB -0.058 32.524 32.600 -0.030 0.000 1.374 182 M HN -0.029 nan 8.290 nan 0.000 0.411 183 K N -0.899 119.469 120.400 -0.054 0.000 2.057 183 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 183 K C 1.632 178.200 176.600 -0.054 0.000 1.049 183 K CA 1.644 57.902 56.287 -0.048 0.000 0.931 183 K CB -0.175 32.294 32.500 -0.051 0.000 0.714 183 K HN 0.242 nan 8.250 nan 0.000 0.440 184 V N 1.935 121.792 119.914 -0.095 0.000 2.261 184 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 184 V C 2.366 178.433 176.094 -0.046 0.000 1.047 184 V CA 1.758 63.995 62.300 -0.105 0.000 1.015 184 V CB -0.391 31.283 31.823 -0.248 0.000 0.642 184 V HN 0.334 nan 8.190 nan 0.000 0.446 185 L N -0.166 121.028 121.223 -0.049 0.000 2.046 185 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 185 L C 2.719 179.594 176.870 0.007 0.000 1.077 185 L CA 1.854 56.685 54.840 -0.015 0.000 0.747 185 L CB -0.755 41.291 42.059 -0.022 0.000 0.896 185 L HN 0.397 nan 8.230 nan 0.000 0.432 186 S N -0.213 115.484 115.700 -0.005 0.000 2.356 186 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 186 S C 1.671 176.277 174.600 0.010 0.000 1.032 186 S CA 1.661 59.861 58.200 0.000 0.000 1.005 186 S CB -0.194 63.000 63.200 -0.009 0.000 0.867 186 S HN 0.393 nan 8.310 nan 0.000 0.449 187 D N 1.408 121.814 120.400 0.012 0.000 2.097 187 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 187 D C 1.884 178.222 176.300 0.063 0.000 0.989 187 D CA 0.984 54.999 54.000 0.025 0.000 0.827 187 D CB -0.727 40.084 40.800 0.019 0.000 0.966 187 D HN 0.395 nan 8.370 nan 0.000 0.456 188 N N 0.967 119.723 118.700 0.094 0.000 2.166 188 N HA -0.129 4.610 4.740 -0.000 0.000 0.186 188 N C 1.673 177.307 175.510 0.207 0.000 1.019 188 N CA 0.701 53.877 53.050 0.209 0.000 0.856 188 N CB -0.242 38.360 38.487 0.191 0.000 0.993 188 N HN 0.404 nan 8.380 nan 0.000 0.426 189 E N 0.576 120.829 120.200 0.090 0.000 2.106 189 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 189 E C 1.844 178.420 176.600 -0.040 0.000 0.984 189 E CA 0.800 57.210 56.400 0.017 0.000 0.806 189 E CB 0.046 29.755 29.700 0.015 0.000 0.750 189 E HN 0.327 nan 8.360 nan 0.000 0.458 190 K N 0.875 121.265 120.400 -0.015 0.000 2.057 190 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 190 K C 2.048 178.608 176.600 -0.066 0.000 1.049 190 K CA 0.885 57.151 56.287 -0.036 0.000 0.931 190 K CB 0.001 32.492 32.500 -0.016 0.000 0.714 190 K HN 0.084 nan 8.250 nan 0.000 0.440 191 L N 0.636 121.838 121.223 -0.035 0.000 2.046 191 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 191 L C 2.762 179.458 176.870 -0.290 0.000 1.077 191 L CA 1.324 56.129 54.840 -0.058 0.000 0.747 191 L CB -0.343 41.789 42.059 0.121 0.000 0.896 191 L HN 0.405 nan 8.230 nan 0.000 0.432 192 M N -0.152 119.123 119.600 -0.541 0.000 2.108 192 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 192 M C 1.656 177.696 176.300 -0.433 0.000 1.066 192 M CA 1.893 56.606 55.300 -0.977 0.000 1.107 192 M CB -0.141 31.927 32.600 -0.888 0.000 1.356 192 M HN 0.198 nan 8.290 nan 0.000 0.406 193 D N 0.517 120.769 120.400 -0.246 0.000 2.144 193 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 193 D C 1.558 177.787 176.300 -0.119 0.000 0.978 193 D CA 1.260 55.176 54.000 -0.141 0.000 0.833 193 D CB -0.521 40.226 40.800 -0.089 0.000 0.961 193 D HN 0.456 nan 8.370 nan 0.000 0.470 194 D N 0.596 120.919 120.400 -0.128 0.000 2.144 194 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 194 D C 2.075 178.314 176.300 -0.101 0.000 0.984 194 D CA 0.413 54.355 54.000 -0.097 0.000 0.834 194 D CB -0.157 40.589 40.800 -0.090 0.000 0.955 194 D HN 0.267 nan 8.370 nan 0.000 0.465 195 L N -0.497 120.631 121.223 -0.158 0.000 2.610 195 L HA 0.110 4.450 4.340 -0.000 0.000 0.232 195 L C 1.719 178.586 176.870 -0.006 0.000 1.149 195 L CA 0.474 55.245 54.840 -0.116 0.000 0.872 195 L CB -0.150 41.733 42.059 -0.294 0.000 0.992 195 L HN 0.141 nan 8.230 nan 0.000 0.447 196 G N 0.012 108.791 108.800 -0.035 0.000 2.205 196 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.261 196 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.261 196 G C 0.351 175.253 174.900 0.004 0.000 0.980 196 G CA 0.071 45.166 45.100 -0.008 0.000 0.632 196 G HN 0.497 nan 8.290 nan 0.000 0.533 197 A N 0.233 123.062 122.820 0.015 0.000 2.322 197 A HA 0.721 5.040 4.320 -0.000 0.000 0.327 197 A C 0.639 178.214 177.584 -0.014 0.000 1.394 197 A CA 0.463 52.511 52.037 0.019 0.000 0.921 197 A CB 0.243 19.277 19.000 0.057 0.000 1.153 197 A HN 0.437 nan 8.150 nan 0.000 0.523 198 N N 2.026 120.721 118.700 -0.008 0.000 2.461 198 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 198 N C -0.275 175.249 175.510 0.023 0.000 1.134 198 N CA 0.159 53.204 53.050 -0.009 0.000 0.878 198 N CB 0.227 38.711 38.487 -0.005 0.000 0.972 198 N HN 0.419 nan 8.380 nan 0.000 0.456 199 V N 1.099 121.037 119.914 0.040 0.000 2.532 199 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 199 V C 0.357 176.510 176.094 0.097 0.000 1.041 199 V CA -0.649 61.692 62.300 0.068 0.000 0.926 199 V CB 1.508 33.372 31.823 0.069 0.000 0.992 199 V HN 0.180 nan 8.190 nan 0.000 0.457 200 T N 2.853 117.485 114.554 0.130 0.000 2.918 200 T HA 0.635 4.985 4.350 -0.000 0.000 0.286 200 T C -2.763 172.053 174.700 0.193 0.000 1.026 200 T CA -2.177 60.028 62.100 0.175 0.000 1.031 200 T CB 1.984 70.976 68.868 0.206 0.000 1.046 200 T HN 0.520 nan 8.240 nan 0.000 0.479 201 P HA 0.455 nan 4.420 nan 0.000 0.279 201 P C -1.205 176.154 177.300 0.100 0.000 1.239 201 P CA -0.545 62.664 63.100 0.182 0.000 0.789 201 P CB 0.899 32.702 31.700 0.172 0.000 0.933 202 A N 4.569 127.498 122.820 0.182 0.000 2.267 202 A HA 0.576 4.896 4.320 -0.000 0.000 0.315 202 A C -0.052 177.598 177.584 0.110 0.000 1.297 202 A CA -0.778 51.337 52.037 0.130 0.000 0.865 202 A CB -0.150 19.031 19.000 0.303 0.000 1.165 202 A HN 0.463 nan 8.150 nan 0.000 0.513 203 I N 2.328 122.757 120.570 -0.236 0.000 2.359 203 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 203 I C -1.076 174.813 176.117 -0.380 0.000 0.987 203 I CA -0.461 60.718 61.300 -0.202 0.000 1.225 203 I CB 1.172 38.964 38.000 -0.348 0.000 1.366 203 I HN 0.603 nan 8.210 nan 0.000 0.466 204 Y N 6.006 126.499 120.300 0.322 0.000 2.409 204 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 204 Y C -0.463 175.788 175.900 0.585 0.000 0.973 204 Y CA -0.809 57.525 58.100 0.389 0.000 1.064 204 Y CB 1.645 40.344 38.460 0.398 0.000 1.207 204 Y HN 0.477 nan 8.280 nan 0.000 0.452 205 Y N 0.247 120.777 120.300 0.383 0.000 2.615 205 Y HA 0.814 5.364 4.550 -0.000 0.000 0.341 205 Y C -1.483 174.354 175.900 -0.104 0.000 1.089 205 Y CA -1.808 56.436 58.100 0.241 0.000 1.049 205 Y CB 1.514 40.027 38.460 0.089 0.000 1.296 205 Y HN 0.488 nan 8.280 nan 0.000 0.470 206 M N 3.127 122.536 119.600 -0.318 0.000 2.268 206 M HA 0.504 4.984 4.480 -0.000 0.000 0.344 206 M C -0.319 175.851 176.300 -0.216 0.000 1.106 206 M CA -0.617 54.361 55.300 -0.537 0.000 1.010 206 M CB 1.520 33.537 32.600 -0.971 0.000 1.649 206 M HN 0.845 nan 8.290 nan 0.000 0.443 207 S N 3.633 119.208 115.700 -0.210 0.000 2.645 207 S HA 0.363 4.833 4.470 -0.000 0.000 0.266 207 S C 0.688 175.233 174.600 -0.091 0.000 1.258 207 S CA -0.473 57.672 58.200 -0.091 0.000 0.990 207 S CB 0.704 63.846 63.200 -0.096 0.000 0.967 207 S HN 0.788 nan 8.310 nan 0.000 0.556 208 K N 0.191 120.563 120.400 -0.047 0.000 2.283 208 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 208 K C 0.804 177.375 176.600 -0.050 0.000 1.048 208 K CA 1.256 57.518 56.287 -0.042 0.000 0.948 208 K CB -0.181 32.308 32.500 -0.019 0.000 0.742 208 K HN 0.607 nan 8.250 nan 0.000 0.458 209 E N 0.452 120.620 120.200 -0.052 0.000 2.403 209 E HA 0.063 4.413 4.350 -0.000 0.000 0.188 209 E C -0.607 175.955 176.600 -0.062 0.000 1.056 209 E CA -0.062 56.311 56.400 -0.044 0.000 0.892 209 E CB -0.250 29.436 29.700 -0.024 0.000 1.049 209 E HN 0.224 nan 8.360 nan 0.000 0.465 210 N N 0.100 118.738 118.700 -0.104 0.000 2.741 210 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 210 N C -0.886 174.541 175.510 -0.138 0.000 1.115 210 N CA 0.772 53.737 53.050 -0.141 0.000 0.724 210 N CB -0.968 37.463 38.487 -0.093 0.000 1.090 210 N HN 0.276 nan 8.380 nan 0.000 0.558 211 T N -1.490 112.982 114.554 -0.137 0.000 2.824 211 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 211 T C -0.033 174.548 174.700 -0.198 0.000 0.995 211 T CA -0.943 61.090 62.100 -0.112 0.000 1.009 211 T CB 2.360 71.195 68.868 -0.056 0.000 0.955 211 T HN 0.167 nan 8.240 nan 0.000 0.452 212 L N 3.176 124.304 121.223 -0.159 0.000 2.410 212 L HA 0.339 4.678 4.340 -0.000 0.000 0.273 212 L C -0.155 176.591 176.870 -0.207 0.000 1.152 212 L CA 0.605 55.350 54.840 -0.158 0.000 0.855 212 L CB 0.190 42.245 42.059 -0.007 0.000 1.129 212 L HN 0.656 nan 8.230 nan 0.000 0.463 213 Q N 4.404 123.966 119.800 -0.397 0.000 2.359 213 Q HA 0.480 4.820 4.340 -0.000 0.000 0.275 213 Q C -1.216 174.512 176.000 -0.454 0.000 1.082 213 Q CA -0.530 54.918 55.803 -0.591 0.000 0.849 213 Q CB 2.136 30.132 28.738 -1.236 0.000 1.377 213 Q HN 0.711 nan 8.270 nan 0.000 0.452 214 Q N -0.241 119.379 119.800 -0.300 0.000 2.421 214 Q HA 0.793 5.133 4.340 -0.000 0.000 0.280 214 Q C -1.940 173.988 176.000 -0.120 0.000 1.085 214 Q CA -0.648 54.987 55.803 -0.281 0.000 0.807 214 Q CB 2.415 31.021 28.738 -0.219 0.000 1.405 214 Q HN 0.705 nan 8.270 nan 0.000 0.419 215 A N 2.016 124.721 122.820 -0.193 0.000 2.488 215 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 215 A C -1.645 175.817 177.584 -0.203 0.000 1.044 215 A CA -0.442 51.513 52.037 -0.136 0.000 0.693 215 A CB 1.868 20.796 19.000 -0.120 0.000 1.272 215 A HN 0.394 nan 8.150 nan 0.000 0.402 216 V N 1.718 121.551 119.914 -0.134 0.000 2.638 216 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 216 V C 0.819 176.880 176.094 -0.055 0.000 1.052 216 V CA 0.581 62.828 62.300 -0.088 0.000 0.885 216 V CB 0.896 32.695 31.823 -0.040 0.000 0.999 216 V HN 2.552 nan 8.190 nan 0.000 0.424 217 G N 3.479 112.273 108.800 -0.010 0.000 2.527 217 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.227 217 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.227 217 G C -0.949 173.878 174.900 -0.122 0.000 1.291 217 G CA -0.050 45.073 45.100 0.040 0.000 0.904 217 G HN 1.207 nan 8.290 nan 0.000 0.577 218 L N 2.667 123.669 121.223 -0.368 0.000 2.261 218 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 218 L C -1.690 175.054 176.870 -0.210 0.000 1.059 218 L CA -1.550 53.069 54.840 -0.367 0.000 0.816 218 L CB 0.597 42.203 42.059 -0.756 0.000 1.191 218 L HN 0.461 nan 8.230 nan 0.000 0.431 219 P HA 0.172 nan 4.420 nan 0.000 0.269 219 P C -1.185 176.086 177.300 -0.050 0.000 1.209 219 P CA -0.285 62.765 63.100 -0.084 0.000 0.776 219 P CB 0.410 32.071 31.700 -0.066 0.000 0.876 220 D N 0.986 121.358 120.400 -0.048 0.000 2.433 220 D HA 0.032 4.672 4.640 -0.000 0.000 0.255 220 D C 1.080 177.373 176.300 -0.011 0.000 1.226 220 D CA -0.279 53.704 54.000 -0.027 0.000 1.015 220 D CB 0.175 40.959 40.800 -0.025 0.000 1.091 220 D HN 0.123 nan 8.370 nan 0.000 0.527 221 Q N -0.378 119.424 119.800 0.004 0.000 2.061 221 Q HA -0.196 4.143 4.340 -0.000 0.000 0.204 221 Q C 1.951 177.955 176.000 0.006 0.000 0.984 221 Q CA 2.200 58.015 55.803 0.021 0.000 0.846 221 Q CB -0.255 28.501 28.738 0.028 0.000 0.902 221 Q HN 0.629 nan 8.270 nan 0.000 0.421 222 K N -1.265 119.131 120.400 -0.006 0.000 2.002 222 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 222 K C 1.919 178.490 176.600 -0.048 0.000 1.048 222 K CA 1.786 58.063 56.287 -0.017 0.000 0.930 222 K CB -0.233 32.260 32.500 -0.011 0.000 0.714 222 K HN 0.223 nan 8.250 nan 0.000 0.438 223 T N 2.113 116.634 114.554 -0.055 0.000 2.746 223 T HA -0.165 4.184 4.350 -0.000 0.000 0.267 223 T C 1.705 176.307 174.700 -0.163 0.000 1.039 223 T CA 1.327 63.372 62.100 -0.091 0.000 1.142 223 T CB -0.245 68.580 68.868 -0.072 0.000 0.866 223 T HN 0.192 nan 8.240 nan 0.000 0.444 224 L N 1.965 123.118 121.223 -0.116 0.000 2.012 224 L HA -0.074 4.265 4.340 -0.000 0.000 0.210 224 L C 2.073 178.751 176.870 -0.320 0.000 1.073 224 L CA 1.777 56.525 54.840 -0.152 0.000 0.748 224 L CB -0.826 41.210 42.059 -0.038 0.000 0.891 224 L HN 0.189 nan 8.230 nan 0.000 0.431 225 N N -0.275 118.304 118.700 -0.201 0.000 2.166 225 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 225 N C 1.936 177.286 175.510 -0.267 0.000 1.019 225 N CA 1.983 54.913 53.050 -0.201 0.000 0.856 225 N CB -0.149 38.339 38.487 0.002 0.000 0.993 225 N HN 0.460 nan 8.380 nan 0.000 0.426 226 I N 1.069 121.496 120.570 -0.238 0.000 2.286 226 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 226 I C 2.128 177.966 176.117 -0.464 0.000 1.104 226 I CA 0.745 61.900 61.300 -0.242 0.000 1.397 226 I CB -0.134 37.782 38.000 -0.140 0.000 1.072 226 I HN 0.037 nan 8.210 nan 0.000 0.417 227 I N 0.295 120.454 120.570 -0.685 0.000 2.226 227 I HA -0.294 3.875 4.170 -0.000 0.000 0.245 227 I C 2.254 178.029 176.117 -0.569 0.000 1.100 227 I CA 1.261 62.002 61.300 -0.931 0.000 1.374 227 I CB -0.259 37.349 38.000 -0.654 0.000 1.057 227 I HN 0.230 nan 8.210 nan 0.000 0.413 228 M N 0.302 119.513 119.600 -0.648 0.000 2.686 228 M HA 0.082 4.561 4.480 -0.000 0.000 0.246 228 M C 1.501 177.489 176.300 -0.520 0.000 1.096 228 M CA 0.902 55.703 55.300 -0.832 0.000 1.076 228 M CB -1.162 30.259 32.600 -1.965 0.000 1.504 228 M HN 0.504 nan 8.290 nan 0.000 0.524 229 G N 1.448 110.053 108.800 -0.325 0.000 2.147 229 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 229 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 229 G C 0.102 174.964 174.900 -0.063 0.000 1.005 229 G CA 0.221 45.235 45.100 -0.144 0.000 0.713 229 G HN 0.433 nan 8.290 nan 0.000 0.515 230 N N 0.000 118.660 118.700 -0.067 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.080 53.050 0.051 0.000 0.885 230 N CB 0.000 38.557 38.487 0.117 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667