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 6fab_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGVE LVRAGSSVKM ScKASGYTFT SNGINWVKQR PGQGLEWIGY DATA SEQUENCE NNPGNGYIAY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSE DATA SEQUENCE YYGGSYKFDY WGQGTTLTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.557 176.600 -0.071 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 V N 1.739 121.501 119.914 -0.253 0.000 2.904 2 V HA 0.800 4.920 4.120 0.000 0.000 0.305 2 V C -0.400 175.603 176.094 -0.151 0.000 1.067 2 V CA -0.020 62.160 62.300 -0.200 0.000 1.044 2 V CB 1.460 33.097 31.823 -0.309 0.000 1.050 2 V HN 0.653 nan 8.190 nan 0.000 0.475 3 Q N 2.416 122.211 119.800 -0.008 0.000 2.377 3 Q HA 0.695 5.035 4.340 0.000 0.000 0.279 3 Q C -1.937 174.098 176.000 0.058 0.000 1.049 3 Q CA -0.668 55.157 55.803 0.036 0.000 0.825 3 Q CB 2.610 31.361 28.738 0.022 0.000 1.401 3 Q HN 0.751 nan 8.270 nan 0.000 0.404 4 L N 2.033 123.299 121.223 0.073 0.000 2.446 4 L HA 0.359 4.699 4.340 0.000 0.000 0.268 4 L C -1.457 175.435 176.870 0.037 0.000 0.975 4 L CA -0.202 54.669 54.840 0.053 0.000 0.848 4 L CB 1.970 44.075 42.059 0.076 0.000 1.225 4 L HN 0.504 nan 8.230 nan 0.000 0.410 5 Q N 3.082 122.884 119.800 0.002 0.000 2.400 5 Q HA 0.532 4.872 4.340 0.000 0.000 0.255 5 Q C -1.100 174.903 176.000 0.006 0.000 1.008 5 Q CA -0.162 55.645 55.803 0.007 0.000 0.841 5 Q CB 1.471 30.202 28.738 -0.011 0.000 1.220 5 Q HN 0.482 nan 8.270 nan 0.000 0.474 6 Q N 0.717 120.534 119.800 0.029 0.000 2.226 6 Q HA 0.860 5.200 4.340 0.000 0.000 0.256 6 Q C -0.770 175.259 176.000 0.048 0.000 0.962 6 Q CA -0.803 55.027 55.803 0.046 0.000 0.887 6 Q CB 2.132 30.910 28.738 0.066 0.000 1.282 6 Q HN 0.454 nan 8.270 nan 0.000 0.449 7 S N -1.202 114.537 115.700 0.066 0.000 2.606 7 S HA 0.635 5.105 4.470 0.000 0.000 0.290 7 S C -1.154 173.493 174.600 0.078 0.000 1.103 7 S CA -0.211 58.025 58.200 0.061 0.000 0.870 7 S CB 1.379 64.603 63.200 0.040 0.000 1.077 7 S HN 0.859 nan 8.310 nan 0.000 0.448 8 G N 0.910 109.751 108.800 0.068 0.000 3.003 8 G HA2 0.650 4.610 3.960 0.000 0.000 0.243 8 G HA3 0.650 4.610 3.960 0.000 0.000 0.243 8 G C -1.287 173.634 174.900 0.036 0.000 1.176 8 G CA -0.329 44.806 45.100 0.058 0.000 0.812 8 G HN 0.766 nan 8.290 nan 0.000 0.584 9 V N 1.500 121.424 119.914 0.017 0.000 2.509 9 V HA 0.310 4.431 4.120 0.000 0.000 0.284 9 V C 0.674 176.786 176.094 0.030 0.000 1.047 9 V CA -0.211 62.102 62.300 0.022 0.000 0.952 9 V CB 1.498 33.329 31.823 0.013 0.000 0.988 9 V HN 0.838 nan 8.190 nan 0.000 0.469 10 E N 3.880 124.107 120.200 0.046 0.000 2.175 10 E HA 0.142 4.493 4.350 0.000 0.000 0.195 10 E C -0.457 176.196 176.600 0.087 0.000 0.934 10 E CA 0.130 56.568 56.400 0.063 0.000 0.870 10 E CB 0.351 30.081 29.700 0.051 0.000 0.838 10 E HN 0.293 nan 8.360 nan 0.000 0.474 11 L N 2.888 124.169 121.223 0.097 0.000 2.280 11 L HA 0.369 4.709 4.340 0.000 0.000 0.287 11 L C 0.105 177.044 176.870 0.114 0.000 1.023 11 L CA -1.003 53.926 54.840 0.148 0.000 0.819 11 L CB 0.976 43.164 42.059 0.215 0.000 1.212 11 L HN -0.081 nan 8.230 nan 0.000 0.420 12 V N 1.110 121.085 119.914 0.101 0.000 3.160 12 V HA 0.750 4.870 4.120 0.000 0.000 0.310 12 V C -0.197 175.927 176.094 0.050 0.000 1.181 12 V CA -1.090 61.246 62.300 0.061 0.000 1.047 12 V CB 2.866 34.712 31.823 0.038 0.000 1.068 12 V HN 0.662 nan 8.190 nan 0.000 0.441 13 R N 0.845 121.360 120.500 0.025 0.000 2.668 13 R HA 0.799 5.139 4.340 0.000 0.000 0.279 13 R C 0.056 176.359 176.300 0.005 0.000 0.976 13 R CA -0.068 56.036 56.100 0.007 0.000 0.978 13 R CB 1.838 32.137 30.300 -0.001 0.000 1.133 13 R HN 1.238 nan 8.270 nan 0.000 0.484 14 A N 0.566 123.386 122.820 -0.001 0.000 2.498 14 A HA 0.393 4.713 4.320 0.000 0.000 0.239 14 A C 1.177 178.759 177.584 -0.004 0.000 1.068 14 A CA 1.049 53.087 52.037 0.001 0.000 0.766 14 A CB -0.253 18.745 19.000 -0.003 0.000 1.003 14 A HN 0.976 nan 8.150 nan 0.000 0.497 15 G N 0.807 109.605 108.800 -0.004 0.000 2.258 15 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 15 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 15 G C 0.902 175.795 174.900 -0.011 0.000 1.006 15 G CA 0.700 45.795 45.100 -0.009 0.000 0.620 15 G HN 1.532 nan 8.290 nan 0.000 0.511 16 S N 0.141 115.836 115.700 -0.009 0.000 2.606 16 S HA 0.642 5.112 4.470 0.000 0.000 0.257 16 S C 0.654 175.242 174.600 -0.021 0.000 1.327 16 S CA 0.957 59.149 58.200 -0.012 0.000 0.984 16 S CB 0.702 63.899 63.200 -0.004 0.000 0.941 16 S HN 1.018 nan 8.310 nan 0.000 0.576 17 S N 0.227 115.909 115.700 -0.029 0.000 2.568 17 S HA 0.746 5.216 4.470 0.000 0.000 0.293 17 S C -0.844 173.725 174.600 -0.050 0.000 1.089 17 S CA -0.770 57.403 58.200 -0.046 0.000 0.945 17 S CB 1.658 64.828 63.200 -0.051 0.000 1.077 17 S HN 0.928 nan 8.310 nan 0.000 0.485 18 V N -0.938 118.931 119.914 -0.075 0.000 3.007 18 V HA 0.747 4.867 4.120 0.000 0.000 0.311 18 V C -1.007 175.025 176.094 -0.104 0.000 1.120 18 V CA -0.905 61.350 62.300 -0.076 0.000 0.980 18 V CB 1.935 33.711 31.823 -0.079 0.000 1.033 18 V HN 0.880 nan 8.190 nan 0.000 0.429 19 K N 3.461 123.813 120.400 -0.080 0.000 2.483 19 K HA 0.674 4.994 4.320 0.000 0.000 0.256 19 K C -1.089 175.508 176.600 -0.005 0.000 0.961 19 K CA -0.608 55.633 56.287 -0.076 0.000 0.873 19 K CB 1.608 34.055 32.500 -0.089 0.000 1.107 19 K HN 0.906 nan 8.250 nan 0.000 0.432 20 M N 1.269 120.852 119.600 -0.028 0.000 2.471 20 M HA 0.343 4.823 4.480 0.000 0.000 0.309 20 M C -0.332 176.093 176.300 0.207 0.000 1.186 20 M CA -0.565 54.769 55.300 0.056 0.000 1.008 20 M CB 2.048 34.644 32.600 -0.006 0.000 1.551 20 M HN 0.413 nan 8.290 nan 0.000 0.477 21 S N 0.120 115.951 115.700 0.219 0.000 2.548 21 S HA 0.628 5.098 4.470 0.000 0.000 0.286 21 S C -1.629 173.047 174.600 0.128 0.000 1.098 21 S CA -0.860 57.403 58.200 0.104 0.000 0.930 21 S CB 1.966 65.204 63.200 0.062 0.000 1.070 21 S HN 0.847 nan 8.310 nan 0.000 0.480 22 c N 3.969 122.576 118.600 0.013 0.000 2.660 22 c HA 0.510 5.080 4.570 0.000 0.000 0.336 22 c C -1.016 173.001 174.090 -0.121 0.000 1.058 22 c CA -0.849 55.455 56.329 -0.042 0.000 1.368 22 c CB -0.343 42.074 42.510 -0.154 0.000 1.884 22 c HN 0.768 nan 8.230 nan 0.000 0.454 23 K N 4.002 124.329 120.400 -0.121 0.000 2.262 23 K HA 0.594 4.914 4.320 0.000 0.000 0.282 23 K C 0.258 176.769 176.600 -0.148 0.000 1.066 23 K CA 0.196 56.376 56.287 -0.179 0.000 0.901 23 K CB 1.606 34.018 32.500 -0.148 0.000 1.089 23 K HN 0.875 nan 8.250 nan 0.000 0.476 24 A N 2.227 124.916 122.820 -0.218 0.000 2.295 24 A HA 0.666 4.986 4.320 0.000 0.000 0.318 24 A C -0.189 177.231 177.584 -0.273 0.000 1.134 24 A CA -0.392 51.561 52.037 -0.140 0.000 0.827 24 A CB 0.773 19.793 19.000 0.033 0.000 1.136 24 A HN 0.748 nan 8.150 nan 0.000 0.493 25 S N -0.699 114.867 115.700 -0.224 0.000 2.588 25 S HA 0.659 5.129 4.470 0.000 0.000 0.269 25 S C 0.305 174.815 174.600 -0.150 0.000 1.157 25 S CA 0.321 58.391 58.200 -0.217 0.000 0.824 25 S CB 0.903 64.026 63.200 -0.128 0.000 1.126 25 S HN 2.670 nan 8.310 nan 0.000 0.464 26 G N 0.077 108.809 108.800 -0.114 0.000 2.176 26 G HA2 -0.065 3.895 3.960 0.000 0.000 0.253 26 G HA3 -0.065 3.895 3.960 0.000 0.000 0.253 26 G C -0.247 174.693 174.900 0.067 0.000 0.979 26 G CA 1.035 46.123 45.100 -0.020 0.000 0.641 26 G HN 2.245 nan 8.290 nan 0.000 0.530 27 Y N -2.536 117.743 120.300 -0.035 0.000 2.713 27 Y HA 0.671 5.221 4.550 0.000 0.000 0.335 27 Y C -0.155 175.761 175.900 0.027 0.000 1.222 27 Y CA -0.901 57.191 58.100 -0.015 0.000 1.061 27 Y CB 0.240 38.678 38.460 -0.036 0.000 1.314 27 Y HN 0.185 nan 8.280 nan 0.000 0.453 28 T N 3.562 118.210 114.554 0.157 0.000 2.752 28 T HA 0.075 4.426 4.350 0.000 0.000 0.295 28 T C 0.526 175.299 174.700 0.121 0.000 0.923 28 T CA -0.068 62.076 62.100 0.072 0.000 1.112 28 T CB 0.079 69.006 68.868 0.098 0.000 0.884 28 T HN 0.628 nan 8.240 nan 0.000 0.525 29 F N 3.619 123.425 119.950 -0.241 0.000 2.154 29 F HA -0.161 4.366 4.527 0.000 0.000 0.301 29 F C 2.464 178.292 175.800 0.046 0.000 1.087 29 F CA 1.599 59.486 58.000 -0.187 0.000 1.274 29 F CB -0.592 38.283 39.000 -0.207 0.000 1.009 29 F HN 0.524 nan 8.300 nan 0.000 0.485 30 T N -1.016 113.562 114.554 0.040 0.000 2.962 30 T HA -0.108 4.242 4.350 0.000 0.000 0.270 30 T C 2.021 176.692 174.700 -0.049 0.000 1.088 30 T CA 1.385 63.445 62.100 -0.067 0.000 1.127 30 T CB -0.266 68.611 68.868 0.015 0.000 0.883 30 T HN 0.209 nan 8.240 nan 0.000 0.493 31 S N 1.209 116.937 115.700 0.047 0.000 2.561 31 S HA 0.138 4.608 4.470 0.000 0.000 0.225 31 S C 0.576 175.197 174.600 0.035 0.000 0.977 31 S CA 0.128 58.364 58.200 0.060 0.000 0.926 31 S CB 0.039 63.308 63.200 0.114 0.000 0.769 31 S HN 0.459 nan 8.310 nan 0.000 0.533 32 N N 0.271 118.967 118.700 -0.008 0.000 2.264 32 N HA 0.341 5.081 4.740 0.000 0.000 0.288 32 N C -0.408 174.998 175.510 -0.173 0.000 1.094 32 N CA -0.371 52.642 53.050 -0.063 0.000 0.817 32 N CB 1.952 40.349 38.487 -0.149 0.000 1.604 32 N HN 0.185 nan 8.380 nan 0.000 0.473 33 G N 0.841 109.538 108.800 -0.172 0.000 2.503 33 G HA2 0.420 4.380 3.960 0.000 0.000 0.257 33 G HA3 0.420 4.380 3.960 0.000 0.000 0.257 33 G C -0.098 174.588 174.900 -0.356 0.000 1.214 33 G CA -0.288 44.554 45.100 -0.431 0.000 0.839 33 G HN 0.400 nan 8.290 nan 0.000 0.559 34 I N 1.247 121.532 120.570 -0.475 0.000 2.412 34 I HA 0.275 4.445 4.170 0.000 0.000 0.296 34 I C -0.323 175.573 176.117 -0.367 0.000 0.987 34 I CA -0.710 60.358 61.300 -0.386 0.000 1.180 34 I CB 1.648 39.472 38.000 -0.292 0.000 1.340 34 I HN 0.451 nan 8.210 nan 0.000 0.455 35 N N 4.532 122.963 118.700 -0.448 0.000 2.335 35 N HA 0.562 5.302 4.740 0.000 0.000 0.304 35 N C -1.603 173.642 175.510 -0.443 0.000 1.135 35 N CA -0.453 52.403 53.050 -0.324 0.000 0.817 35 N CB 1.761 39.937 38.487 -0.518 0.000 1.294 35 N HN 0.363 nan 8.380 nan 0.000 0.497 36 W N 0.750 121.901 121.300 -0.249 0.000 2.785 36 W HA 0.693 5.353 4.660 0.000 0.000 0.333 36 W C -1.047 175.410 176.519 -0.103 0.000 1.062 36 W CA -0.581 56.681 57.345 -0.137 0.000 1.233 36 W CB 1.379 30.753 29.460 -0.145 0.000 1.413 36 W HN 0.011 nan 8.180 nan 0.000 0.489 37 V N 2.665 122.762 119.914 0.306 0.000 2.841 37 V HA 0.469 4.589 4.120 0.000 0.000 0.310 37 V C -0.686 175.587 176.094 0.298 0.000 1.090 37 V CA -1.552 60.932 62.300 0.306 0.000 0.930 37 V CB 2.037 34.139 31.823 0.465 0.000 1.014 37 V HN 0.426 nan 8.190 nan 0.000 0.425 38 K N 2.847 123.321 120.400 0.124 0.000 2.270 38 K HA 0.645 4.965 4.320 0.000 0.000 0.255 38 K C -0.998 175.622 176.600 0.033 0.000 0.936 38 K CA -0.599 55.620 56.287 -0.114 0.000 0.809 38 K CB 1.920 34.308 32.500 -0.188 0.000 1.131 38 K HN 0.771 nan 8.250 nan 0.000 0.427 39 Q N 3.845 123.642 119.800 -0.004 0.000 2.320 39 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 39 Q C -1.118 174.889 176.000 0.012 0.000 1.023 39 Q CA -0.911 54.949 55.803 0.095 0.000 0.744 39 Q CB 1.177 30.065 28.738 0.250 0.000 1.246 39 Q HN 0.365 nan 8.270 nan 0.000 0.462 40 R N 4.263 124.785 120.500 0.036 0.000 2.298 40 R HA 0.205 4.546 4.340 0.000 0.000 0.310 40 R C -1.928 174.407 176.300 0.058 0.000 1.068 40 R CA -1.875 54.251 56.100 0.042 0.000 0.957 40 R CB 0.794 31.137 30.300 0.072 0.000 1.003 40 R HN 0.578 nan 8.270 nan 0.000 0.454 41 P HA -0.178 nan 4.420 nan 0.000 0.222 41 P C 0.312 177.649 177.300 0.062 0.000 1.154 41 P CA 1.474 64.614 63.100 0.066 0.000 0.874 41 P CB 0.108 31.851 31.700 0.072 0.000 0.787 42 G N -0.212 108.623 108.800 0.058 0.000 3.008 42 G HA2 0.003 3.963 3.960 0.000 0.000 0.272 42 G HA3 0.003 3.963 3.960 0.000 0.000 0.272 42 G C 0.415 175.346 174.900 0.052 0.000 0.764 42 G CA -0.166 44.965 45.100 0.052 0.000 2.029 42 G HN 0.086 nan 8.290 nan 0.000 0.587 43 Q N 0.146 119.976 119.800 0.051 0.000 1.997 43 Q HA -0.285 4.055 4.340 0.000 0.000 0.189 43 Q C 1.824 177.853 176.000 0.049 0.000 1.236 43 Q CA 1.979 57.809 55.803 0.046 0.000 1.351 43 Q CB -1.500 27.256 28.738 0.030 0.000 1.503 43 Q HN 0.730 nan 8.270 nan 0.000 0.602 44 G N -0.895 107.939 108.800 0.056 0.000 2.664 44 G HA2 0.326 4.286 3.960 0.000 0.000 0.242 44 G HA3 0.326 4.286 3.960 0.000 0.000 0.242 44 G C -0.745 174.205 174.900 0.083 0.000 1.225 44 G CA -0.495 44.643 45.100 0.063 0.000 0.849 44 G HN 0.074 nan 8.290 nan 0.000 0.581 45 L N 0.321 121.600 121.223 0.094 0.000 2.329 45 L HA 0.480 4.820 4.340 0.000 0.000 0.279 45 L C 0.066 177.049 176.870 0.189 0.000 1.014 45 L CA -0.488 54.432 54.840 0.133 0.000 0.814 45 L CB 1.800 43.923 42.059 0.107 0.000 1.257 45 L HN 0.599 nan 8.230 nan 0.000 0.424 46 E N 2.387 122.724 120.200 0.229 0.000 2.248 46 E HA 0.156 4.506 4.350 0.000 0.000 0.267 46 E C -1.741 175.049 176.600 0.317 0.000 0.877 46 E CA -0.707 55.866 56.400 0.288 0.000 0.759 46 E CB 2.060 31.952 29.700 0.320 0.000 1.182 46 E HN 0.496 nan 8.360 nan 0.000 0.418 47 W N 4.401 125.821 121.300 0.200 0.000 2.315 47 W HA 0.304 4.964 4.660 0.000 0.000 0.316 47 W C -0.171 176.419 176.519 0.120 0.000 1.211 47 W CA -0.106 57.352 57.345 0.188 0.000 1.201 47 W CB 0.463 30.056 29.460 0.222 0.000 1.184 47 W HN 0.616 nan 8.180 nan 0.000 0.544 48 I N 3.997 124.237 120.570 -0.550 0.000 3.194 48 I HA 0.424 4.594 4.170 0.000 0.000 0.271 48 I C 1.304 176.927 176.117 -0.823 0.000 1.150 48 I CA 0.634 61.552 61.300 -0.637 0.000 1.440 48 I CB -0.091 37.560 38.000 -0.581 0.000 1.276 48 I HN 0.562 nan 8.210 nan 0.000 0.457 49 G N -0.823 107.285 108.800 -1.154 0.000 2.427 49 G HA2 0.387 4.347 3.960 0.000 0.000 0.306 49 G HA3 0.387 4.347 3.960 0.000 0.000 0.306 49 G C -2.352 172.280 174.900 -0.448 0.000 1.280 49 G CA -0.348 44.166 45.100 -0.978 0.000 0.837 49 G HN -0.103 nan 8.290 nan 0.000 0.482 50 Y N 0.734 120.876 120.300 -0.262 0.000 2.513 50 Y HA 0.732 5.283 4.550 0.000 0.000 0.340 50 Y C -1.581 174.219 175.900 -0.167 0.000 1.055 50 Y CA -1.216 56.842 58.100 -0.071 0.000 1.020 50 Y CB 2.430 40.970 38.460 0.133 0.000 1.301 50 Y HN 0.608 nan 8.280 nan 0.000 0.453 51 N N 4.525 122.875 118.700 -0.585 0.000 2.461 51 N HA 0.177 4.917 4.740 0.000 0.000 0.284 51 N C -2.053 172.985 175.510 -0.786 0.000 1.049 51 N CA -0.376 52.337 53.050 -0.563 0.000 0.889 51 N CB 1.262 39.562 38.487 -0.311 0.000 1.365 51 N HN 0.789 nan 8.380 nan 0.000 0.499 52 N N 5.087 123.420 118.700 -0.613 0.000 2.469 52 N HA 0.261 5.001 4.740 0.000 0.000 0.239 52 N C -1.689 173.747 175.510 -0.122 0.000 1.053 52 N CA -1.826 50.971 53.050 -0.422 0.000 0.937 52 N CB 1.288 39.658 38.487 -0.195 0.000 1.163 52 N HN 0.402 nan 8.380 nan 0.000 0.509 53 P HA -0.061 nan 4.420 nan 0.000 0.221 53 P C 0.880 178.101 177.300 -0.132 0.000 1.145 53 P CA 0.903 63.912 63.100 -0.152 0.000 0.795 53 P CB 0.472 31.878 31.700 -0.490 0.000 0.775 54 G N 0.181 108.901 108.800 -0.134 0.000 2.724 54 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 54 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 54 G C 0.730 175.596 174.900 -0.057 0.000 1.251 54 G CA -0.033 45.017 45.100 -0.083 0.000 0.867 54 G HN 0.151 nan 8.290 nan 0.000 0.590 55 N N 1.921 120.603 118.700 -0.030 0.000 2.744 55 N HA 0.340 5.081 4.740 0.000 0.000 0.290 55 N C 1.213 176.741 175.510 0.031 0.000 1.206 55 N CA 0.874 53.926 53.050 0.004 0.000 1.119 55 N CB -0.019 38.486 38.487 0.030 0.000 1.449 55 N HN 0.620 nan 8.380 nan 0.000 0.514 56 G N 1.000 109.799 108.800 -0.002 0.000 2.889 56 G HA2 -0.374 3.586 3.960 0.000 0.000 0.308 56 G HA3 -0.374 3.586 3.960 0.000 0.000 0.308 56 G C 0.005 174.970 174.900 0.108 0.000 1.248 56 G CA 0.772 45.880 45.100 0.014 0.000 0.982 56 G HN 0.438 nan 8.290 nan 0.000 0.571 57 Y N -0.942 119.351 120.300 -0.011 0.000 2.263 57 Y HA 0.587 5.137 4.550 0.000 0.000 0.078 57 Y C 0.070 175.951 175.900 -0.032 0.000 0.992 57 Y CA -0.002 58.078 58.100 -0.033 0.000 1.765 57 Y CB 0.100 38.553 38.460 -0.012 0.000 1.079 57 Y HN 0.547 nan 8.280 nan 0.000 0.183 58 I N 0.870 121.429 120.570 -0.019 0.000 2.582 58 I HA 0.684 4.854 4.170 0.000 0.000 0.292 58 I C -0.884 175.180 176.117 -0.088 0.000 1.066 58 I CA -0.947 60.235 61.300 -0.197 0.000 1.053 58 I CB 2.102 39.821 38.000 -0.469 0.000 1.241 58 I HN 0.332 nan 8.210 nan 0.000 0.421 59 A N 5.296 128.065 122.820 -0.085 0.000 2.401 59 A HA 0.885 5.205 4.320 0.000 0.000 0.310 59 A C -1.859 175.601 177.584 -0.207 0.000 1.075 59 A CA -0.376 51.673 52.037 0.020 0.000 0.746 59 A CB 1.292 20.458 19.000 0.276 0.000 1.277 59 A HN 0.593 nan 8.150 nan 0.000 0.425 60 Y N 0.050 120.392 120.300 0.070 0.000 2.499 60 Y HA 0.388 4.938 4.550 0.000 0.000 0.347 60 Y C 0.419 176.357 175.900 0.063 0.000 0.987 60 Y CA -0.556 57.518 58.100 -0.044 0.000 1.044 60 Y CB 2.030 40.494 38.460 0.005 0.000 1.245 60 Y HN 0.864 nan 8.280 nan 0.000 0.461 61 N N 1.815 120.622 118.700 0.178 0.000 2.497 61 N HA -0.026 4.714 4.740 0.000 0.000 0.268 61 N C -0.573 175.125 175.510 0.313 0.000 1.171 61 N CA -0.317 52.963 53.050 0.383 0.000 0.948 61 N CB 0.533 39.303 38.487 0.471 0.000 1.069 61 N HN 0.525 nan 8.380 nan 0.000 0.460 62 E N 3.198 123.547 120.200 0.249 0.000 2.383 62 E HA -0.077 4.273 4.350 0.000 0.000 0.257 62 E C 0.196 176.843 176.600 0.078 0.000 1.079 62 E CA 0.808 57.293 56.400 0.140 0.000 0.934 62 E CB 0.698 30.467 29.700 0.115 0.000 0.978 62 E HN 0.780 nan 8.360 nan 0.000 0.462 63 K N 2.174 122.565 120.400 -0.015 0.000 1.620 63 K HA -0.123 4.198 4.320 0.000 0.000 0.342 63 K C 0.636 177.010 176.600 -0.376 0.000 1.574 63 K CA 0.094 56.256 56.287 -0.208 0.000 1.634 63 K CB -1.080 31.226 32.500 -0.323 0.000 1.777 63 K HN 0.276 nan 8.250 nan 0.000 0.329 64 F N 2.643 122.618 119.950 0.043 0.000 2.749 64 F HA 0.309 4.836 4.527 0.000 0.000 0.300 64 F C 0.707 176.461 175.800 -0.076 0.000 1.103 64 F CA 0.267 58.276 58.000 0.014 0.000 1.342 64 F CB 0.450 39.481 39.000 0.052 0.000 1.098 64 F HN -0.072 nan 8.300 nan 0.000 0.586 65 K N 0.379 120.775 120.400 -0.007 0.000 2.412 65 K HA 0.391 4.711 4.320 0.000 0.000 0.284 65 K C 1.115 177.564 176.600 -0.252 0.000 1.046 65 K CA 1.049 57.184 56.287 -0.253 0.000 0.999 65 K CB 0.108 32.536 32.500 -0.120 0.000 0.941 65 K HN 0.324 nan 8.250 nan 0.000 0.474 66 G N 4.110 112.694 108.800 -0.361 0.000 2.611 66 G HA2 -0.330 3.630 3.960 0.000 0.000 0.208 66 G HA3 -0.330 3.630 3.960 0.000 0.000 0.208 66 G C 0.997 175.806 174.900 -0.151 0.000 1.201 66 G CA 0.299 45.269 45.100 -0.216 0.000 0.739 66 G HN 0.636 nan 8.290 nan 0.000 0.528 67 K N 1.112 121.451 120.400 -0.102 0.000 2.211 67 K HA 0.117 4.437 4.320 0.000 0.000 0.203 67 K C 0.342 176.911 176.600 -0.052 0.000 1.050 67 K CA 1.657 57.914 56.287 -0.049 0.000 0.945 67 K CB -0.097 32.407 32.500 0.007 0.000 0.732 67 K HN 0.461 nan 8.250 nan 0.000 0.451 68 T N 0.439 114.947 114.554 -0.076 0.000 2.855 68 T HA 0.272 4.622 4.350 0.000 0.000 0.281 68 T C -0.800 173.848 174.700 -0.086 0.000 1.007 68 T CA -0.648 61.419 62.100 -0.055 0.000 1.009 68 T CB 1.968 70.880 68.868 0.074 0.000 0.983 68 T HN -0.093 nan 8.240 nan 0.000 0.455 69 T N 3.533 118.072 114.554 -0.025 0.000 2.841 69 T HA 0.541 4.891 4.350 0.000 0.000 0.285 69 T C -0.555 174.159 174.700 0.023 0.000 0.991 69 T CA -0.654 61.476 62.100 0.049 0.000 0.966 69 T CB 0.598 69.451 68.868 -0.026 0.000 0.962 69 T HN 0.346 nan 8.240 nan 0.000 0.438 70 L N 4.085 125.340 121.223 0.052 0.000 2.305 70 L HA 0.652 4.993 4.340 0.000 0.000 0.284 70 L C 0.666 177.481 176.870 -0.092 0.000 1.013 70 L CA -0.804 53.959 54.840 -0.128 0.000 0.819 70 L CB 1.505 43.402 42.059 -0.270 0.000 1.227 70 L HN 0.753 nan 8.230 nan 0.000 0.417 71 T N -0.199 114.373 114.554 0.029 0.000 2.858 71 T HA 0.746 5.096 4.350 0.000 0.000 0.285 71 T C -0.544 174.320 174.700 0.273 0.000 1.052 71 T CA -0.768 61.407 62.100 0.125 0.000 1.009 71 T CB 2.553 71.509 68.868 0.147 0.000 1.241 71 T HN 0.269 nan 8.240 nan 0.000 0.542 72 V N -0.184 119.950 119.914 0.366 0.000 3.158 72 V HA 0.758 4.878 4.120 0.000 0.000 0.311 72 V C -1.787 174.542 176.094 0.392 0.000 1.181 72 V CA -0.783 61.759 62.300 0.404 0.000 1.054 72 V CB 2.213 34.269 31.823 0.389 0.000 1.085 72 V HN 1.175 nan 8.190 nan 0.000 0.446 73 D N 2.092 122.705 120.400 0.355 0.000 2.575 73 D HA 0.307 4.947 4.640 0.000 0.000 0.250 73 D C 0.239 176.652 176.300 0.188 0.000 1.279 73 D CA -0.362 53.787 54.000 0.248 0.000 0.925 73 D CB 2.022 42.982 40.800 0.266 0.000 1.261 73 D HN 0.556 nan 8.370 nan 0.000 0.567 74 K N 1.702 122.217 120.400 0.192 0.000 2.167 74 K HA -0.018 4.302 4.320 0.000 0.000 0.203 74 K C 1.164 177.810 176.600 0.076 0.000 1.052 74 K CA 0.645 57.064 56.287 0.221 0.000 0.956 74 K CB 0.363 32.958 32.500 0.159 0.000 0.735 74 K HN 0.268 nan 8.250 nan 0.000 0.451 75 S N 0.335 116.054 115.700 0.033 0.000 2.377 75 S HA -0.086 4.384 4.470 0.000 0.000 0.223 75 S C 1.803 176.367 174.600 -0.060 0.000 1.030 75 S CA 1.302 59.497 58.200 -0.009 0.000 0.970 75 S CB 0.047 63.249 63.200 0.003 0.000 0.830 75 S HN 0.492 nan 8.310 nan 0.000 0.473 76 S N 0.740 116.398 115.700 -0.071 0.000 2.562 76 S HA 0.160 4.630 4.470 0.000 0.000 0.221 76 S C 0.610 175.043 174.600 -0.279 0.000 0.975 76 S CA 0.417 58.543 58.200 -0.123 0.000 0.918 76 S CB -0.235 62.926 63.200 -0.066 0.000 0.772 76 S HN 0.182 nan 8.310 nan 0.000 0.531 77 S N 0.755 116.181 115.700 -0.457 0.000 3.929 77 S HA -0.102 4.368 4.470 0.000 0.000 0.351 77 S C -0.202 173.673 174.600 -1.207 0.000 1.021 77 S CA 0.755 58.286 58.200 -1.116 0.000 1.049 77 S CB -2.098 60.632 63.200 -0.783 0.000 0.872 77 S HN 0.824 nan 8.310 nan 0.000 0.479 78 T N 1.350 115.463 114.554 -0.735 0.000 2.841 78 T HA 0.761 5.111 4.350 0.000 0.000 0.283 78 T C 0.051 174.594 174.700 -0.262 0.000 1.000 78 T CA 0.027 61.833 62.100 -0.490 0.000 0.977 78 T CB 1.952 70.502 68.868 -0.530 0.000 0.979 78 T HN 0.582 nan 8.240 nan 0.000 0.446 79 A N 2.589 125.331 122.820 -0.130 0.000 2.306 79 A HA 0.873 5.193 4.320 0.000 0.000 0.330 79 A C -1.481 176.076 177.584 -0.045 0.000 1.146 79 A CA -0.642 51.453 52.037 0.097 0.000 0.827 79 A CB 0.580 19.752 19.000 0.286 0.000 1.178 79 A HN 0.814 nan 8.150 nan 0.000 0.490 80 Y N -0.348 120.111 120.300 0.265 0.000 2.553 80 Y HA 0.655 5.205 4.550 0.000 0.000 0.347 80 Y C -0.144 175.597 175.900 -0.265 0.000 1.019 80 Y CA -0.690 57.445 58.100 0.058 0.000 1.032 80 Y CB 2.338 40.793 38.460 -0.009 0.000 1.284 80 Y HN 0.766 nan 8.280 nan 0.000 0.466 81 M N 2.502 121.831 119.600 -0.452 0.000 2.393 81 M HA 0.476 4.956 4.480 0.000 0.000 0.299 81 M C -1.838 174.227 176.300 -0.392 0.000 1.103 81 M CA -0.468 54.405 55.300 -0.711 0.000 0.910 81 M CB 2.283 33.948 32.600 -1.558 0.000 1.659 81 M HN 0.820 nan 8.290 nan 0.000 0.445 82 Q N 4.414 124.052 119.800 -0.272 0.000 2.331 82 Q HA 0.592 4.932 4.340 0.000 0.000 0.267 82 Q C -2.120 173.771 176.000 -0.182 0.000 1.006 82 Q CA -0.647 55.040 55.803 -0.193 0.000 0.818 82 Q CB 1.893 30.551 28.738 -0.134 0.000 1.276 82 Q HN 0.847 nan 8.270 nan 0.000 0.450 83 L N 3.639 124.756 121.223 -0.176 0.000 2.296 83 L HA 0.577 4.917 4.340 0.000 0.000 0.286 83 L C -0.201 176.617 176.870 -0.087 0.000 1.023 83 L CA -0.777 53.983 54.840 -0.133 0.000 0.812 83 L CB 1.379 43.335 42.059 -0.171 0.000 1.223 83 L HN 0.465 nan 8.230 nan 0.000 0.421 84 R N 1.589 122.051 120.500 -0.062 0.000 2.532 84 R HA 0.412 4.752 4.340 0.000 0.000 0.295 84 R C -0.331 175.950 176.300 -0.032 0.000 0.968 84 R CA -0.666 55.404 56.100 -0.050 0.000 0.916 84 R CB 1.801 32.069 30.300 -0.054 0.000 1.124 84 R HN 0.673 nan 8.270 nan 0.000 0.463 85 S N 1.592 117.276 115.700 -0.027 0.000 3.312 85 S HA -0.180 4.290 4.470 0.000 0.000 0.423 85 S C 0.015 174.612 174.600 -0.005 0.000 0.840 85 S CA 0.167 58.357 58.200 -0.016 0.000 1.357 85 S CB -0.986 62.203 63.200 -0.019 0.000 0.969 85 S HN 0.387 nan 8.310 nan 0.000 0.641 86 L N 3.090 124.312 121.223 -0.000 0.000 2.319 86 L HA 0.354 4.694 4.340 0.000 0.000 0.280 86 L C 1.306 178.190 176.870 0.023 0.000 1.099 86 L CA -0.247 54.603 54.840 0.017 0.000 0.828 86 L CB 0.823 42.890 42.059 0.013 0.000 1.150 86 L HN 0.657 nan 8.230 nan 0.000 0.442 87 T N -1.464 113.111 114.554 0.035 0.000 2.864 87 T HA 0.208 4.558 4.350 0.000 0.000 0.276 87 T C 1.061 175.790 174.700 0.049 0.000 1.006 87 T CA -0.650 61.470 62.100 0.032 0.000 0.970 87 T CB 1.255 70.138 68.868 0.026 0.000 1.420 87 T HN 0.353 nan 8.240 nan 0.000 0.601 88 S N 0.945 116.670 115.700 0.041 0.000 2.447 88 S HA -0.072 4.398 4.470 0.000 0.000 0.233 88 S C 1.904 176.546 174.600 0.069 0.000 1.006 88 S CA 0.864 59.094 58.200 0.049 0.000 0.957 88 S CB -0.421 62.798 63.200 0.032 0.000 0.773 88 S HN 0.812 nan 8.310 nan 0.000 0.507 89 E N 0.891 121.133 120.200 0.070 0.000 2.502 89 E HA -0.033 4.317 4.350 0.000 0.000 0.194 89 E C 0.138 176.820 176.600 0.137 0.000 1.062 89 E CA 0.473 56.926 56.400 0.088 0.000 0.867 89 E CB -0.240 29.500 29.700 0.068 0.000 0.888 89 E HN 0.397 nan 8.360 nan 0.000 0.510 90 D N 1.175 121.665 120.400 0.150 0.000 2.346 90 D HA 0.023 4.663 4.640 0.000 0.000 0.206 90 D C 0.026 176.485 176.300 0.264 0.000 1.001 90 D CA 0.211 54.349 54.000 0.230 0.000 0.871 90 D CB 0.143 41.045 40.800 0.171 0.000 0.943 90 D HN -0.056 nan 8.370 nan 0.000 0.518 91 S N 0.848 116.659 115.700 0.185 0.000 2.509 91 S HA 0.439 4.909 4.470 0.000 0.000 0.287 91 S C 0.328 175.020 174.600 0.152 0.000 1.248 91 S CA -0.192 58.116 58.200 0.180 0.000 1.089 91 S CB 0.722 64.004 63.200 0.136 0.000 0.900 91 S HN 0.353 nan 8.310 nan 0.000 0.496 92 A N 3.280 126.189 122.820 0.149 0.000 2.483 92 A HA 0.659 4.980 4.320 0.000 0.000 0.294 92 A C -1.388 176.148 177.584 -0.080 0.000 1.077 92 A CA -0.734 51.285 52.037 -0.029 0.000 0.633 92 A CB 0.690 19.546 19.000 -0.240 0.000 1.318 92 A HN 0.515 nan 8.150 nan 0.000 0.455 93 V N 0.898 120.696 119.914 -0.193 0.000 2.394 93 V HA 0.497 4.617 4.120 0.000 0.000 0.282 93 V C -1.325 174.527 176.094 -0.404 0.000 1.031 93 V CA -0.166 62.002 62.300 -0.220 0.000 0.881 93 V CB 0.765 32.449 31.823 -0.232 0.000 0.982 93 V HN 0.643 nan 8.190 nan 0.000 0.451 94 Y N 4.495 124.730 120.300 -0.109 0.000 2.331 94 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 94 Y C -0.254 175.629 175.900 -0.028 0.000 0.992 94 Y CA -0.640 57.495 58.100 0.059 0.000 1.121 94 Y CB 1.308 39.862 38.460 0.157 0.000 1.184 94 Y HN 0.490 nan 8.280 nan 0.000 0.469 95 F N 2.103 122.253 119.950 0.333 0.000 2.492 95 F HA 0.623 5.150 4.527 0.000 0.000 0.327 95 F C -0.007 175.786 175.800 -0.010 0.000 1.079 95 F CA -1.192 56.951 58.000 0.237 0.000 0.967 95 F CB 1.246 40.487 39.000 0.402 0.000 1.169 95 F HN 0.518 nan 8.300 nan 0.000 0.472 96 c N 0.998 119.502 118.600 -0.161 0.000 2.435 96 c HA 1.003 5.573 4.570 0.000 0.000 0.333 96 c C -0.283 173.530 174.090 -0.463 0.000 1.202 96 c CA -0.794 55.093 56.329 -0.737 0.000 1.830 96 c CB 0.408 42.128 42.510 -1.317 0.000 2.326 96 c HN 1.076 nan 8.230 nan 0.000 0.507 97 A N 2.491 124.894 122.820 -0.694 0.000 2.475 97 A HA 0.846 5.166 4.320 0.000 0.000 0.301 97 A C -0.626 176.568 177.584 -0.651 0.000 1.059 97 A CA -0.699 50.828 52.037 -0.851 0.000 0.710 97 A CB 1.186 19.160 19.000 -1.710 0.000 1.288 97 A HN 1.077 nan 8.150 nan 0.000 0.408 98 R N 1.023 121.276 120.500 -0.412 0.000 2.457 98 R HA 0.586 4.926 4.340 0.000 0.000 0.284 98 R C -0.676 175.502 176.300 -0.204 0.000 1.024 98 R CA -0.111 55.831 56.100 -0.264 0.000 1.025 98 R CB 0.805 31.007 30.300 -0.164 0.000 1.063 98 R HN 0.735 nan 8.270 nan 0.000 0.493 99 S N 2.510 118.141 115.700 -0.114 0.000 2.541 99 S HA 0.323 4.793 4.470 0.000 0.000 0.283 99 S C -0.718 173.983 174.600 0.168 0.000 1.196 99 S CA -0.892 57.366 58.200 0.096 0.000 1.062 99 S CB 1.747 64.978 63.200 0.052 0.000 1.009 99 S HN 0.549 nan 8.310 nan 0.000 0.502 100 E N 1.068 121.463 120.200 0.326 0.000 2.256 100 E HA 0.235 4.585 4.350 0.000 0.000 0.268 100 E C -1.697 175.187 176.600 0.473 0.000 0.877 100 E CA -0.650 55.945 56.400 0.324 0.000 0.757 100 E CB 1.968 31.793 29.700 0.207 0.000 1.183 100 E HN 0.706 nan 8.360 nan 0.000 0.418 101 Y N 3.682 124.163 120.300 0.301 0.000 2.359 101 Y HA 0.175 4.725 4.550 0.000 0.000 0.330 101 Y C -1.221 174.710 175.900 0.051 0.000 1.143 101 Y CA 0.008 58.105 58.100 -0.005 0.000 1.318 101 Y CB 0.419 38.865 38.460 -0.024 0.000 1.234 101 Y HN 0.471 nan 8.280 nan 0.000 0.522 102 Y N 4.829 124.782 120.300 -0.578 0.000 2.332 102 Y HA 0.415 4.966 4.550 0.000 0.000 0.325 102 Y C 0.290 175.753 175.900 -0.728 0.000 1.054 102 Y CA -1.175 56.663 58.100 -0.437 0.000 1.119 102 Y CB 1.237 39.571 38.460 -0.209 0.000 1.168 102 Y HN 0.904 nan 8.280 nan 0.000 0.439 103 G N 3.793 111.768 108.800 -1.375 0.000 2.019 103 G HA2 0.160 4.120 3.960 0.000 0.000 0.240 103 G HA3 0.160 4.120 3.960 0.000 0.000 0.240 103 G C 0.934 175.369 174.900 -0.775 0.000 0.699 103 G CA 1.280 45.758 45.100 -1.037 0.000 1.045 103 G HN 2.101 nan 8.290 nan 0.000 0.365 104 G N -1.525 106.788 108.800 -0.812 0.000 3.180 104 G HA2 0.129 4.089 3.960 0.000 0.000 0.197 104 G HA3 0.129 4.089 3.960 0.000 0.000 0.197 104 G C 0.382 175.020 174.900 -0.437 0.000 1.149 104 G CA 0.875 45.719 45.100 -0.427 0.000 0.847 104 G HN 1.774 nan 8.290 nan 0.000 0.469 105 S N -1.656 113.687 115.700 -0.595 0.000 2.880 105 S HA 0.791 5.261 4.470 0.000 0.000 0.308 105 S C -1.957 172.242 174.600 -0.669 0.000 1.195 105 S CA -0.509 57.395 58.200 -0.494 0.000 0.866 105 S CB 0.905 63.962 63.200 -0.239 0.000 1.254 105 S HN 0.510 nan 8.310 nan 0.000 0.571 106 Y N 1.866 122.136 120.300 -0.049 0.000 2.429 106 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 106 Y C 0.146 176.064 175.900 0.029 0.000 1.004 106 Y CA -0.794 57.335 58.100 0.047 0.000 1.075 106 Y CB 1.454 39.988 38.460 0.124 0.000 1.214 106 Y HN 0.557 nan 8.280 nan 0.000 0.455 107 K N 1.615 122.152 120.400 0.229 0.000 2.156 107 K HA 0.608 4.928 4.320 0.000 0.000 0.254 107 K C -1.599 175.218 176.600 0.361 0.000 0.950 107 K CA -0.678 55.696 56.287 0.146 0.000 0.849 107 K CB 1.269 33.812 32.500 0.072 0.000 1.100 107 K HN 0.295 nan 8.250 nan 0.000 0.434 108 F N 3.684 123.660 119.950 0.044 0.000 2.351 108 F HA 0.104 4.631 4.527 0.000 0.000 0.362 108 F C 0.600 176.396 175.800 -0.007 0.000 1.131 108 F CA -1.598 56.357 58.000 -0.075 0.000 1.187 108 F CB 0.411 39.290 39.000 -0.202 0.000 1.434 108 F HN 0.764 nan 8.300 nan 0.000 0.553 109 D N 0.723 121.211 120.400 0.147 0.000 2.346 109 D HA -0.062 4.578 4.640 0.000 0.000 0.206 109 D C -0.216 175.974 176.300 -0.184 0.000 1.001 109 D CA 0.655 54.668 54.000 0.022 0.000 0.871 109 D CB -0.066 40.737 40.800 0.006 0.000 0.943 109 D HN 0.276 nan 8.370 nan 0.000 0.518 110 Y N -1.537 118.812 120.300 0.081 0.000 2.524 110 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 110 Y C -1.118 174.823 175.900 0.068 0.000 1.005 110 Y CA -1.190 56.999 58.100 0.147 0.000 1.025 110 Y CB 1.659 40.153 38.460 0.057 0.000 1.275 110 Y HN -0.246 nan 8.280 nan 0.000 0.460 111 W N 0.641 122.036 121.300 0.157 0.000 2.936 111 W HA 0.684 5.344 4.660 0.000 0.000 0.338 111 W C 0.173 176.772 176.519 0.134 0.000 1.121 111 W CA -1.194 56.214 57.345 0.106 0.000 1.209 111 W CB 1.717 31.217 29.460 0.066 0.000 1.420 111 W HN 0.698 nan 8.180 nan 0.000 0.516 112 G N 1.298 110.298 108.800 0.333 0.000 2.562 112 G HA2 0.245 4.205 3.960 0.000 0.000 0.275 112 G HA3 0.245 4.205 3.960 0.000 0.000 0.275 112 G C 0.718 175.809 174.900 0.317 0.000 1.196 112 G CA -0.396 44.848 45.100 0.241 0.000 0.908 112 G HN 0.535 nan 8.290 nan 0.000 0.524 113 Q N -0.045 119.874 119.800 0.198 0.000 2.437 113 Q HA 0.147 4.487 4.340 0.000 0.000 0.210 113 Q C 0.942 176.978 176.000 0.060 0.000 0.972 113 Q CA 1.058 56.962 55.803 0.170 0.000 0.903 113 Q CB -0.631 28.166 28.738 0.097 0.000 0.967 113 Q HN 1.809 nan 8.270 nan 0.000 0.486 114 G N 0.451 109.224 108.800 -0.046 0.000 2.733 114 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 114 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 114 G C -0.826 173.976 174.900 -0.164 0.000 1.373 114 G CA -0.085 44.792 45.100 -0.370 0.000 0.838 114 G HN 0.547 nan 8.290 nan 0.000 0.588 115 T N -0.095 114.409 114.554 -0.083 0.000 2.881 115 T HA 0.704 5.055 4.350 0.000 0.000 0.290 115 T C 0.243 174.975 174.700 0.053 0.000 1.000 115 T CA 0.480 62.590 62.100 0.017 0.000 0.978 115 T CB 1.564 70.480 68.868 0.081 0.000 0.997 115 T HN 1.035 nan 8.240 nan 0.000 0.443 116 T N 5.008 119.587 114.554 0.043 0.000 2.817 116 T HA 0.478 4.829 4.350 0.000 0.000 0.293 116 T C -0.425 174.351 174.700 0.127 0.000 0.964 116 T CA -0.386 61.759 62.100 0.074 0.000 1.085 116 T CB 0.597 69.489 68.868 0.041 0.000 0.921 116 T HN 0.542 nan 8.240 nan 0.000 0.502 117 L N 4.663 126.006 121.223 0.200 0.000 2.276 117 L HA 0.447 4.787 4.340 0.000 0.000 0.286 117 L C -0.163 176.811 176.870 0.174 0.000 1.024 117 L CA -0.010 54.942 54.840 0.187 0.000 0.826 117 L CB 0.969 43.178 42.059 0.250 0.000 1.211 117 L HN 0.576 nan 8.230 nan 0.000 0.422 118 T N 4.710 119.358 114.554 0.157 0.000 2.801 118 T HA 0.429 4.779 4.350 0.000 0.000 0.306 118 T C -0.239 174.562 174.700 0.168 0.000 1.020 118 T CA -0.402 61.809 62.100 0.185 0.000 0.948 118 T CB 0.867 69.875 68.868 0.232 0.000 0.962 118 T HN 0.275 nan 8.240 nan 0.000 0.465 119 V N 3.403 123.398 119.914 0.134 0.000 2.406 119 V HA 0.664 4.785 4.120 0.000 0.000 0.272 119 V C 0.389 176.528 176.094 0.074 0.000 1.043 119 V CA -0.146 62.209 62.300 0.092 0.000 0.915 119 V CB 1.188 33.057 31.823 0.076 0.000 0.988 119 V HN 0.906 nan 8.190 nan 0.000 0.466 120 S N 2.504 118.227 115.700 0.038 0.000 2.671 120 S HA 0.531 5.001 4.470 0.000 0.000 0.277 120 S C 0.690 175.227 174.600 -0.106 0.000 1.165 120 S CA 0.165 58.337 58.200 -0.045 0.000 0.822 120 S CB 2.218 65.374 63.200 -0.074 0.000 1.150 120 S HN 0.876 nan 8.310 nan 0.000 0.479 121 S N 0.663 116.254 115.700 -0.182 0.000 2.520 121 S HA 0.507 4.978 4.470 0.000 0.000 0.219 121 S C 0.685 175.138 174.600 -0.245 0.000 1.028 121 S CA 0.299 58.401 58.200 -0.162 0.000 0.921 121 S CB -0.037 63.088 63.200 -0.125 0.000 0.844 121 S HN 1.020 nan 8.310 nan 0.000 0.495 122 A N 2.429 124.967 122.820 -0.470 0.000 2.407 122 A HA 0.591 4.911 4.320 0.000 0.000 0.248 122 A C 0.249 177.523 177.584 -0.516 0.000 1.082 122 A CA -0.248 51.417 52.037 -0.620 0.000 0.785 122 A CB 0.378 18.701 19.000 -1.129 0.000 1.020 122 A HN 0.234 nan 8.150 nan 0.000 0.489 123 K N 0.513 120.793 120.400 -0.199 0.000 2.211 123 K HA 0.406 4.726 4.320 0.000 0.000 0.237 123 K C -0.109 176.641 176.600 0.251 0.000 1.002 123 K CA -0.456 55.852 56.287 0.034 0.000 0.885 123 K CB 1.130 33.653 32.500 0.039 0.000 1.136 123 K HN 0.689 nan 8.250 nan 0.000 0.448 124 T N 2.304 117.043 114.554 0.309 0.000 2.778 124 T HA 0.060 4.410 4.350 0.000 0.000 0.282 124 T C -0.180 174.678 174.700 0.264 0.000 0.983 124 T CA 0.719 63.018 62.100 0.332 0.000 1.193 124 T CB -0.188 68.810 68.868 0.216 0.000 0.938 124 T HN 0.323 nan 8.240 nan 0.000 0.523 125 T N 6.727 121.471 114.554 0.316 0.000 2.881 125 T HA 0.479 4.829 4.350 0.000 0.000 0.290 125 T C -2.680 172.137 174.700 0.193 0.000 1.000 125 T CA -1.441 60.788 62.100 0.214 0.000 0.978 125 T CB 1.952 70.933 68.868 0.189 0.000 0.997 125 T HN 0.215 nan 8.240 nan 0.000 0.443 126 P HA 0.324 nan 4.420 nan 0.000 0.279 126 P C -2.531 174.765 177.300 -0.007 0.000 1.239 126 P CA -1.714 61.428 63.100 0.069 0.000 0.789 126 P CB -0.370 31.383 31.700 0.088 0.000 0.933 127 P HA 0.087 nan 4.420 nan 0.000 0.272 127 P C -0.641 176.605 177.300 -0.089 0.000 1.230 127 P CA 0.056 63.130 63.100 -0.043 0.000 0.788 127 P CB 0.490 32.096 31.700 -0.155 0.000 0.949 128 S N 0.116 115.745 115.700 -0.119 0.000 2.489 128 S HA 0.432 4.902 4.470 0.000 0.000 0.291 128 S C -0.189 174.100 174.600 -0.519 0.000 1.151 128 S CA -0.636 57.361 58.200 -0.338 0.000 1.082 128 S CB 0.920 63.907 63.200 -0.355 0.000 1.019 128 S HN 0.224 nan 8.310 nan 0.000 0.492 129 V N 4.042 123.594 119.914 -0.603 0.000 2.409 129 V HA 0.449 4.569 4.120 0.000 0.000 0.291 129 V C -1.510 174.296 176.094 -0.479 0.000 1.020 129 V CA -0.627 61.430 62.300 -0.405 0.000 0.848 129 V CB 0.655 32.338 31.823 -0.234 0.000 0.990 129 V HN 0.819 nan 8.190 nan 0.000 0.430 130 Y N 5.996 126.305 120.300 0.015 0.000 2.376 130 Y HA 0.586 5.136 4.550 0.000 0.000 0.340 130 Y C -2.281 173.641 175.900 0.037 0.000 0.965 130 Y CA -3.053 55.062 58.100 0.025 0.000 1.078 130 Y CB 2.154 40.634 38.460 0.033 0.000 1.193 130 Y HN 0.421 nan 8.280 nan 0.000 0.452 131 P HA 0.239 nan 4.420 nan 0.000 0.279 131 P C -1.081 176.315 177.300 0.160 0.000 1.239 131 P CA -0.351 62.840 63.100 0.151 0.000 0.789 131 P CB 1.616 33.386 31.700 0.117 0.000 0.933 132 L N 2.562 123.889 121.223 0.172 0.000 2.353 132 L HA 0.551 4.891 4.340 0.000 0.000 0.270 132 L C 0.187 177.131 176.870 0.123 0.000 1.003 132 L CA -0.587 54.336 54.840 0.138 0.000 0.862 132 L CB 0.741 42.892 42.059 0.152 0.000 1.221 132 L HN 0.423 nan 8.230 nan 0.000 0.430 133 A N 4.781 127.655 122.820 0.090 0.000 2.312 133 A HA 0.917 5.237 4.320 0.000 0.000 0.326 133 A C -2.361 175.254 177.584 0.051 0.000 1.172 133 A CA -1.357 50.723 52.037 0.072 0.000 0.821 133 A CB 0.148 19.186 19.000 0.064 0.000 1.166 133 A HN 0.523 nan 8.150 nan 0.000 0.493 134 P HA 0.291 nan 4.420 nan 0.000 0.267 134 P C 0.571 177.886 177.300 0.024 0.000 1.200 134 P CA 0.333 63.450 63.100 0.029 0.000 0.772 134 P CB 0.683 32.396 31.700 0.021 0.000 0.855 135 G N 0.534 109.346 108.800 0.019 0.000 2.606 135 G HA2 0.314 4.274 3.960 0.000 0.000 0.262 135 G HA3 0.314 4.274 3.960 0.000 0.000 0.262 135 G C 0.692 175.599 174.900 0.012 0.000 1.394 135 G CA -0.158 44.951 45.100 0.015 0.000 1.044 135 G HN 0.449 nan 8.290 nan 0.000 0.553 136 S N 0.390 116.096 115.700 0.009 0.000 1.886 136 S HA -0.308 4.162 4.470 0.000 0.000 0.525 136 S C 1.651 176.255 174.600 0.006 0.000 0.924 136 S CA 1.654 59.858 58.200 0.007 0.000 3.284 136 S CB -1.369 61.834 63.200 0.005 0.000 2.294 136 S HN 1.583 nan 8.310 nan 0.000 0.557 137 A N 2.122 124.945 122.820 0.005 0.000 2.522 137 A HA 0.527 4.847 4.320 0.000 0.000 0.256 137 A C 0.615 178.203 177.584 0.006 0.000 1.086 137 A CA 0.166 52.206 52.037 0.005 0.000 0.763 137 A CB -0.581 18.421 19.000 0.004 0.000 1.024 137 A HN 1.176 nan 8.150 nan 0.000 0.502 138 A N 2.684 125.507 122.820 0.006 0.000 2.603 138 A HA 0.320 4.641 4.320 0.000 0.000 0.235 138 A C 0.484 178.072 177.584 0.007 0.000 1.035 138 A CA 0.919 52.961 52.037 0.007 0.000 0.755 138 A CB -0.065 18.939 19.000 0.006 0.000 0.954 138 A HN 0.996 nan 8.150 nan 0.000 0.511 139 Q N 1.205 121.009 119.800 0.008 0.000 2.423 139 Q HA 0.539 4.879 4.340 0.000 0.000 0.278 139 Q C -0.878 175.126 176.000 0.006 0.000 1.097 139 Q CA -0.057 55.751 55.803 0.008 0.000 0.809 139 Q CB 1.705 30.449 28.738 0.010 0.000 1.391 139 Q HN 1.078 nan 8.270 nan 0.000 0.428 140 T N 2.510 117.068 114.554 0.006 0.000 2.183 140 T HA -0.145 4.205 4.350 0.000 0.000 0.552 140 T C -0.906 173.794 174.700 -0.000 0.000 0.866 140 T CA 0.812 62.914 62.100 0.003 0.000 2.936 140 T CB -1.719 67.149 68.868 0.001 0.000 1.770 140 T HN 0.775 nan 8.240 nan 0.000 0.456 141 N N 0.680 119.380 118.700 0.001 0.000 2.707 141 N HA 0.610 5.350 4.740 0.000 0.000 0.235 141 N C 0.517 176.026 175.510 -0.002 0.000 1.028 141 N CA -0.246 52.804 53.050 -0.000 0.000 0.906 141 N CB 1.493 39.981 38.487 0.001 0.000 1.131 141 N HN 0.818 nan 8.380 nan 0.000 0.509 142 S N 0.284 115.981 115.700 -0.004 0.000 7.359 142 S HA -0.050 4.420 4.470 0.000 0.000 0.040 142 S C -0.329 174.265 174.600 -0.011 0.000 1.514 142 S CA -0.404 57.792 58.200 -0.006 0.000 0.983 142 S CB -0.511 62.686 63.200 -0.005 0.000 0.930 142 S HN 0.253 nan 8.310 nan 0.000 0.538 143 M N 2.938 122.530 119.600 -0.013 0.000 2.528 143 M HA 0.754 5.234 4.480 0.000 0.000 0.318 143 M C -0.281 176.007 176.300 -0.019 0.000 1.195 143 M CA -0.640 54.648 55.300 -0.021 0.000 1.000 143 M CB 1.265 33.851 32.600 -0.024 0.000 1.615 143 M HN 0.649 nan 8.290 nan 0.000 0.469 144 V N -0.641 119.256 119.914 -0.029 0.000 2.628 144 V HA 0.756 4.876 4.120 0.000 0.000 0.306 144 V C -0.155 175.913 176.094 -0.043 0.000 1.045 144 V CA -0.605 61.680 62.300 -0.026 0.000 0.905 144 V CB 1.428 33.237 31.823 -0.023 0.000 0.997 144 V HN 0.862 nan 8.190 nan 0.000 0.436 145 T N 5.551 120.087 114.554 -0.029 0.000 2.823 145 T HA 0.804 5.154 4.350 0.000 0.000 0.279 145 T C -0.447 174.239 174.700 -0.025 0.000 0.998 145 T CA -0.328 61.750 62.100 -0.037 0.000 0.994 145 T CB 1.219 70.089 68.868 0.004 0.000 0.960 145 T HN 0.616 nan 8.240 nan 0.000 0.448 146 L N 1.338 122.523 121.223 -0.063 0.000 2.350 146 L HA 0.949 5.289 4.340 0.000 0.000 0.260 146 L C 0.438 177.344 176.870 0.060 0.000 1.015 146 L CA -1.055 53.784 54.840 -0.002 0.000 0.821 146 L CB 2.321 44.364 42.059 -0.028 0.000 1.370 146 L HN 0.810 nan 8.230 nan 0.000 0.416 147 G N -0.808 108.129 108.800 0.229 0.000 2.766 147 G HA2 0.613 4.573 3.960 0.000 0.000 0.288 147 G HA3 0.613 4.573 3.960 0.000 0.000 0.288 147 G C -2.169 172.993 174.900 0.437 0.000 1.408 147 G CA -0.516 44.804 45.100 0.366 0.000 0.852 147 G HN 0.663 nan 8.290 nan 0.000 0.487 148 c N 0.683 119.504 118.600 0.369 0.000 2.642 148 c HA 0.691 5.261 4.570 0.000 0.000 0.344 148 c C -1.110 173.088 174.090 0.180 0.000 1.110 148 c CA -0.776 55.673 56.329 0.200 0.000 1.298 148 c CB 0.429 42.958 42.510 0.032 0.000 1.827 148 c HN 0.766 nan 8.230 nan 0.000 0.467 149 L N 7.110 128.435 121.223 0.171 0.000 2.305 149 L HA 0.702 5.042 4.340 0.000 0.000 0.284 149 L C -0.970 175.985 176.870 0.142 0.000 1.013 149 L CA -0.145 54.808 54.840 0.188 0.000 0.819 149 L CB 1.736 43.936 42.059 0.235 0.000 1.227 149 L HN 0.553 nan 8.230 nan 0.000 0.417 150 V N 7.111 127.100 119.914 0.124 0.000 2.277 150 V HA 0.262 4.382 4.120 0.000 0.000 0.269 150 V C 0.918 177.119 176.094 0.179 0.000 1.036 150 V CA -0.339 62.000 62.300 0.066 0.000 0.821 150 V CB 1.193 33.028 31.823 0.019 0.000 1.052 150 V HN 0.838 nan 8.190 nan 0.000 0.462 151 K N 3.425 123.910 120.400 0.143 0.000 2.057 151 K HA 0.195 4.515 4.320 0.000 0.000 0.209 151 K C 1.270 177.980 176.600 0.184 0.000 1.028 151 K CA 0.886 57.291 56.287 0.196 0.000 0.950 151 K CB 0.090 32.748 32.500 0.264 0.000 0.784 151 K HN 0.670 nan 8.250 nan 0.000 0.448 152 G N 1.633 110.521 108.800 0.147 0.000 4.190 152 G HA2 0.251 4.211 3.960 0.000 0.000 0.328 152 G HA3 0.251 4.211 3.960 0.000 0.000 0.328 152 G C -0.785 174.195 174.900 0.134 0.000 1.364 152 G CA -0.361 44.803 45.100 0.106 0.000 1.259 152 G HN 0.242 nan 8.290 nan 0.000 0.525 153 Y N -0.073 120.259 120.300 0.053 0.000 2.488 153 Y HA 0.872 5.422 4.550 0.000 0.000 0.325 153 Y C -1.191 174.850 175.900 0.234 0.000 1.204 153 Y CA -3.193 54.898 58.100 -0.014 0.000 1.229 153 Y CB 1.549 39.799 38.460 -0.351 0.000 1.274 153 Y HN 0.118 nan 8.280 nan 0.000 0.493 154 F N 2.911 122.995 119.950 0.224 0.000 2.650 154 F HA 0.608 5.135 4.527 0.000 0.000 0.310 154 F C -2.956 173.086 175.800 0.403 0.000 1.112 154 F CA -2.365 55.809 58.000 0.289 0.000 0.986 154 F CB 2.284 41.378 39.000 0.157 0.000 1.285 154 F HN 0.447 nan 8.300 nan 0.000 0.440 155 P HA 0.165 nan 4.420 nan 0.000 0.293 155 P C -0.829 176.393 177.300 -0.129 0.000 1.304 155 P CA -0.245 62.429 63.100 -0.710 0.000 0.767 155 P CB 0.955 32.303 31.700 -0.587 0.000 1.247 156 E N 0.333 120.302 120.200 -0.384 0.000 2.408 156 E HA 0.148 4.498 4.350 0.000 0.000 0.259 156 E C -1.588 174.952 176.600 -0.100 0.000 1.110 156 E CA -0.736 55.520 56.400 -0.239 0.000 0.929 156 E CB -0.230 29.190 29.700 -0.467 0.000 0.971 156 E HN 0.462 nan 8.360 nan 0.000 0.438 157 P HA 0.312 nan 4.420 nan 0.000 0.289 157 P C -0.878 176.396 177.300 -0.043 0.000 1.300 157 P CA -0.523 62.552 63.100 -0.043 0.000 0.828 157 P CB 1.124 32.788 31.700 -0.060 0.000 1.235 158 V N -4.082 115.742 119.914 -0.151 0.000 2.864 158 V HA 0.715 4.835 4.120 0.000 0.000 0.314 158 V C -0.321 175.689 176.094 -0.140 0.000 1.073 158 V CA -0.547 61.615 62.300 -0.229 0.000 0.956 158 V CB 1.349 32.848 31.823 -0.539 0.000 1.023 158 V HN 0.523 nan 8.190 nan 0.000 0.435 159 T N 2.470 116.952 114.554 -0.120 0.000 2.797 159 T HA 0.687 5.037 4.350 0.000 0.000 0.279 159 T C -0.492 174.141 174.700 -0.112 0.000 0.991 159 T CA -0.345 61.700 62.100 -0.092 0.000 0.979 159 T CB 1.508 70.332 68.868 -0.074 0.000 0.943 159 T HN 0.692 nan 8.240 nan 0.000 0.444 160 V N 3.028 122.882 119.914 -0.101 0.000 2.495 160 V HA 0.698 4.818 4.120 0.000 0.000 0.298 160 V C 0.212 176.226 176.094 -0.135 0.000 1.031 160 V CA -0.512 61.696 62.300 -0.154 0.000 0.871 160 V CB 2.088 33.830 31.823 -0.135 0.000 0.988 160 V HN 0.936 nan 8.190 nan 0.000 0.432 161 T N 3.250 117.677 114.554 -0.211 0.000 2.906 161 T HA 0.623 4.973 4.350 0.000 0.000 0.295 161 T C -1.875 172.676 174.700 -0.249 0.000 1.075 161 T CA -0.357 61.675 62.100 -0.115 0.000 1.005 161 T CB 1.430 70.252 68.868 -0.076 0.000 1.136 161 T HN 0.590 nan 8.240 nan 0.000 0.498 162 W N 2.327 123.616 121.300 -0.017 0.000 2.619 162 W HA 0.425 5.085 4.660 0.000 0.000 0.327 162 W C 0.188 176.699 176.519 -0.013 0.000 1.027 162 W CA -0.504 56.833 57.345 -0.012 0.000 1.233 162 W CB 0.849 30.301 29.460 -0.013 0.000 1.370 162 W HN 0.723 nan 8.180 nan 0.000 0.453 163 N N 2.052 120.871 118.700 0.199 0.000 2.725 163 N HA -0.240 4.500 4.740 0.000 0.000 0.251 163 N C 0.267 175.814 175.510 0.061 0.000 1.031 163 N CA 1.624 54.742 53.050 0.113 0.000 0.720 163 N CB -1.613 36.948 38.487 0.123 0.000 0.930 163 N HN 0.488 nan 8.380 nan 0.000 0.543 164 S N -2.972 112.743 115.700 0.026 0.000 3.445 164 S HA -0.169 4.301 4.470 0.000 0.000 0.319 164 S C 1.474 176.085 174.600 0.017 0.000 1.209 164 S CA 1.820 60.023 58.200 0.005 0.000 0.934 164 S CB -1.518 61.684 63.200 0.002 0.000 0.999 164 S HN 1.691 nan 8.310 nan 0.000 0.582 165 G N -0.791 108.035 108.800 0.043 0.000 2.232 165 G HA2 -0.324 3.636 3.960 0.000 0.000 0.226 165 G HA3 -0.324 3.636 3.960 0.000 0.000 0.226 165 G C 0.865 175.793 174.900 0.047 0.000 0.996 165 G CA 0.612 45.739 45.100 0.044 0.000 0.626 165 G HN 0.880 nan 8.290 nan 0.000 0.509 166 S N -0.599 115.128 115.700 0.045 0.000 2.400 166 S HA 0.013 4.483 4.470 0.000 0.000 0.232 166 S C 0.950 175.573 174.600 0.038 0.000 1.025 166 S CA 1.300 59.521 58.200 0.035 0.000 0.993 166 S CB 0.017 63.236 63.200 0.033 0.000 0.808 166 S HN 0.597 nan 8.310 nan 0.000 0.478 167 L N 2.309 123.574 121.223 0.069 0.000 2.314 167 L HA 0.359 4.699 4.340 0.000 0.000 0.275 167 L C 0.431 177.335 176.870 0.056 0.000 1.068 167 L CA -0.041 54.829 54.840 0.050 0.000 0.894 167 L CB 0.415 42.522 42.059 0.079 0.000 1.275 167 L HN 0.058 nan 8.230 nan 0.000 0.432 168 S N -0.689 115.018 115.700 0.011 0.000 2.632 168 S HA 0.292 4.762 4.470 0.000 0.000 0.237 168 S C 0.663 175.235 174.600 -0.047 0.000 1.037 168 S CA -0.380 57.822 58.200 0.003 0.000 1.009 168 S CB 0.244 63.452 63.200 0.013 0.000 0.974 168 S HN 0.434 nan 8.310 nan 0.000 0.544 169 S N 1.325 116.985 115.700 -0.067 0.000 2.508 169 S HA 0.615 5.085 4.470 0.000 0.000 0.284 169 S C 1.061 175.572 174.600 -0.147 0.000 1.192 169 S CA 0.187 58.329 58.200 -0.096 0.000 1.070 169 S CB 1.113 64.271 63.200 -0.071 0.000 1.004 169 S HN 0.906 nan 8.310 nan 0.000 0.493 170 G N 1.427 110.108 108.800 -0.198 0.000 2.175 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 170 G C 0.039 174.714 174.900 -0.375 0.000 0.982 170 G CA 0.064 45.006 45.100 -0.262 0.000 0.641 170 G HN 0.923 nan 8.290 nan 0.000 0.527 171 V N 2.050 121.760 119.914 -0.340 0.000 2.509 171 V HA 0.759 4.879 4.120 0.000 0.000 0.284 171 V C -0.355 175.538 176.094 -0.335 0.000 1.047 171 V CA -0.850 61.276 62.300 -0.290 0.000 0.952 171 V CB 1.175 32.936 31.823 -0.103 0.000 0.988 171 V HN 0.314 nan 8.190 nan 0.000 0.469 172 H N 3.828 122.830 119.070 -0.113 0.000 2.658 172 H HA 0.455 5.011 4.556 0.000 0.000 0.337 172 H C -0.627 174.479 175.328 -0.370 0.000 1.009 172 H CA -0.435 55.435 56.048 -0.297 0.000 1.231 172 H CB 1.934 31.448 29.762 -0.414 0.000 1.508 172 H HN 0.688 nan 8.280 nan 0.000 0.517 173 T N 4.714 119.126 114.554 -0.236 0.000 2.770 173 T HA 0.323 4.673 4.350 0.000 0.000 0.283 173 T C 0.036 174.575 174.700 -0.268 0.000 0.988 173 T CA -0.545 61.477 62.100 -0.130 0.000 0.957 173 T CB 0.302 69.178 68.868 0.014 0.000 0.930 173 T HN 0.170 nan 8.240 nan 0.000 0.443 174 F N 3.548 123.570 119.950 0.119 0.000 2.394 174 F HA 0.398 4.925 4.527 0.000 0.000 0.340 174 F C -1.792 174.062 175.800 0.091 0.000 1.105 174 F CA -2.477 55.577 58.000 0.091 0.000 1.124 174 F CB 0.272 39.323 39.000 0.084 0.000 1.145 174 F HN 0.332 nan 8.300 nan 0.000 0.505 175 P HA 0.046 nan 4.420 nan 0.000 0.263 175 P C -0.680 176.740 177.300 0.200 0.000 1.175 175 P CA 0.030 63.231 63.100 0.168 0.000 0.761 175 P CB 0.416 32.199 31.700 0.139 0.000 0.794 176 A N 3.132 126.068 122.820 0.194 0.000 2.406 176 A HA 0.459 4.779 4.320 0.000 0.000 0.243 176 A C 0.154 177.882 177.584 0.240 0.000 1.082 176 A CA -0.071 52.112 52.037 0.244 0.000 0.786 176 A CB 0.001 19.167 19.000 0.276 0.000 1.029 176 A HN 0.476 nan 8.150 nan 0.000 0.495 177 V N -0.312 119.727 119.914 0.209 0.000 2.876 177 V HA 0.704 4.824 4.120 0.000 0.000 0.312 177 V C -0.625 175.503 176.094 0.056 0.000 1.085 177 V CA -1.135 61.247 62.300 0.136 0.000 0.945 177 V CB 1.487 33.356 31.823 0.077 0.000 1.017 177 V HN 0.812 nan 8.190 nan 0.000 0.428 178 L N 3.455 124.647 121.223 -0.050 0.000 2.281 178 L HA 0.464 4.804 4.340 0.000 0.000 0.285 178 L C 0.622 177.410 176.870 -0.137 0.000 1.074 178 L CA 0.870 55.555 54.840 -0.259 0.000 0.817 178 L CB 0.796 42.688 42.059 -0.279 0.000 1.168 178 L HN 1.014 nan 8.230 nan 0.000 0.434 179 Q N 1.568 121.283 119.800 -0.141 0.000 3.080 179 Q HA 0.330 4.670 4.340 0.000 0.000 0.219 179 Q C -0.348 175.595 176.000 -0.096 0.000 1.169 179 Q CA -0.274 55.480 55.803 -0.081 0.000 0.315 179 Q CB 0.921 29.629 28.738 -0.049 0.000 5.814 179 Q HN 0.614 nan 8.270 nan 0.000 0.319 180 S N 2.337 117.989 115.700 -0.081 0.000 3.729 180 S HA 0.121 4.591 4.470 0.000 0.000 0.235 180 S C -0.859 173.673 174.600 -0.113 0.000 1.367 180 S CA -0.027 58.124 58.200 -0.083 0.000 0.907 180 S CB -0.314 62.852 63.200 -0.056 0.000 1.471 180 S HN 0.421 nan 8.310 nan 0.000 0.476 181 D N 0.512 120.823 120.400 -0.149 0.000 3.079 181 D HA -0.151 4.489 4.640 0.000 0.000 0.214 181 D C -0.264 175.902 176.300 -0.223 0.000 1.145 181 D CA 0.924 54.805 54.000 -0.198 0.000 0.958 181 D CB -0.985 39.698 40.800 -0.195 0.000 1.117 181 D HN 0.419 nan 8.370 nan 0.000 0.416 182 L N -0.350 120.753 121.223 -0.200 0.000 2.323 182 L HA 0.494 4.834 4.340 0.000 0.000 0.265 182 L C 0.043 176.710 176.870 -0.337 0.000 1.012 182 L CA -1.029 53.719 54.840 -0.153 0.000 0.820 182 L CB 1.258 43.285 42.059 -0.053 0.000 1.334 182 L HN -0.214 nan 8.230 nan 0.000 0.427 183 Y N -0.430 119.658 120.300 -0.353 0.000 2.376 183 Y HA 0.475 5.025 4.550 0.000 0.000 0.325 183 Y C 0.260 175.924 175.900 -0.393 0.000 1.199 183 Y CA -0.431 57.373 58.100 -0.494 0.000 1.206 183 Y CB 1.824 39.732 38.460 -0.919 0.000 1.229 183 Y HN 0.345 nan 8.280 nan 0.000 0.480 184 T N 4.546 119.132 114.554 0.053 0.000 2.879 184 T HA 0.633 4.983 4.350 0.000 0.000 0.290 184 T C -1.189 173.655 174.700 0.240 0.000 0.993 184 T CA -0.689 61.509 62.100 0.163 0.000 0.975 184 T CB 0.833 69.763 68.868 0.104 0.000 0.981 184 T HN 0.487 nan 8.240 nan 0.000 0.439 185 L N 0.530 121.930 121.223 0.295 0.000 2.301 185 L HA 1.063 5.403 4.340 0.000 0.000 0.249 185 L C -0.421 176.590 176.870 0.235 0.000 1.069 185 L CA -0.966 54.031 54.840 0.262 0.000 0.865 185 L CB 1.487 43.712 42.059 0.276 0.000 1.467 185 L HN 0.651 nan 8.230 nan 0.000 0.419 186 S N -1.197 114.676 115.700 0.289 0.000 2.607 186 S HA 0.882 5.352 4.470 0.000 0.000 0.273 186 S C -0.850 174.010 174.600 0.433 0.000 1.148 186 S CA -0.432 57.953 58.200 0.308 0.000 0.833 186 S CB 1.248 64.593 63.200 0.241 0.000 1.130 186 S HN 1.103 nan 8.310 nan 0.000 0.470 187 S N 0.452 116.402 115.700 0.417 0.000 2.540 187 S HA 0.823 5.293 4.470 0.000 0.000 0.275 187 S C -1.103 173.815 174.600 0.530 0.000 1.123 187 S CA -0.375 58.099 58.200 0.458 0.000 0.907 187 S CB 1.346 64.798 63.200 0.421 0.000 1.081 187 S HN 1.434 nan 8.310 nan 0.000 0.476 188 S N 2.126 118.063 115.700 0.395 0.000 2.568 188 S HA 0.861 5.331 4.470 0.000 0.000 0.293 188 S C -1.086 173.420 174.600 -0.156 0.000 1.089 188 S CA -0.770 57.551 58.200 0.202 0.000 0.945 188 S CB 1.614 64.969 63.200 0.259 0.000 1.077 188 S HN 0.865 nan 8.310 nan 0.000 0.485 189 V N 1.513 121.123 119.914 -0.508 0.000 2.709 189 V HA 0.708 4.828 4.120 0.000 0.000 0.308 189 V C -0.942 174.927 176.094 -0.374 0.000 1.062 189 V CA -0.175 61.731 62.300 -0.658 0.000 0.901 189 V CB 2.338 33.343 31.823 -1.363 0.000 1.003 189 V HN 1.139 nan 8.190 nan 0.000 0.425 190 T N 5.890 120.291 114.554 -0.255 0.000 2.779 190 T HA 0.702 5.052 4.350 0.000 0.000 0.280 190 T C -0.566 174.043 174.700 -0.152 0.000 0.987 190 T CA -0.375 61.632 62.100 -0.155 0.000 0.966 190 T CB 1.344 70.159 68.868 -0.087 0.000 0.933 190 T HN 0.770 nan 8.240 nan 0.000 0.442 191 V N 2.155 121.997 119.914 -0.121 0.000 3.001 191 V HA 0.670 4.790 4.120 0.000 0.000 0.314 191 V C -2.883 173.175 176.094 -0.061 0.000 1.099 191 V CA -3.318 58.923 62.300 -0.097 0.000 0.989 191 V CB 1.538 33.300 31.823 -0.101 0.000 1.040 191 V HN 0.507 nan 8.190 nan 0.000 0.434 192 P HA 0.238 nan 4.420 nan 0.000 0.269 192 P C 0.764 178.050 177.300 -0.024 0.000 1.215 192 P CA 0.174 63.256 63.100 -0.030 0.000 0.780 192 P CB 0.753 32.439 31.700 -0.025 0.000 0.898 193 S N 0.737 116.427 115.700 -0.017 0.000 2.399 193 S HA -0.145 4.325 4.470 0.000 0.000 0.231 193 S C 1.804 176.399 174.600 -0.008 0.000 1.022 193 S CA 1.877 60.070 58.200 -0.012 0.000 0.983 193 S CB -0.746 62.450 63.200 -0.008 0.000 0.803 193 S HN 0.615 nan 8.310 nan 0.000 0.480 194 S N 2.104 117.799 115.700 -0.009 0.000 2.356 194 S HA -0.020 4.450 4.470 0.000 0.000 0.223 194 S C -0.659 173.938 174.600 -0.005 0.000 1.032 194 S CA 0.856 59.052 58.200 -0.006 0.000 1.005 194 S CB -2.032 61.165 63.200 -0.006 0.000 0.867 194 S HN 0.313 nan 8.310 nan 0.000 0.449 195 P HA -0.114 nan 4.420 nan 0.000 0.218 195 P C 0.859 178.158 177.300 -0.002 0.000 1.154 195 P CA 1.439 64.535 63.100 -0.008 0.000 0.872 195 P CB 0.088 31.778 31.700 -0.018 0.000 0.790 196 R N -1.284 119.214 120.500 -0.003 0.000 2.750 196 R HA 0.263 4.604 4.340 0.000 0.000 0.281 196 R C -2.145 174.160 176.300 0.008 0.000 0.972 196 R CA -1.882 54.222 56.100 0.007 0.000 0.912 196 R CB 1.431 31.735 30.300 0.007 0.000 1.187 196 R HN -0.079 nan 8.270 nan 0.000 0.464 197 P HA 0.071 nan 4.420 nan 0.000 0.256 197 P C 0.422 177.732 177.300 0.018 0.000 1.384 197 P CA 0.153 63.264 63.100 0.020 0.000 0.879 197 P CB 0.416 32.130 31.700 0.023 0.000 1.403 198 S N -0.954 114.754 115.700 0.013 0.000 2.402 198 S HA -0.049 4.421 4.470 0.000 0.000 0.229 198 S C 0.855 175.464 174.600 0.014 0.000 1.021 198 S CA 0.544 58.751 58.200 0.012 0.000 0.974 198 S CB -0.405 62.799 63.200 0.008 0.000 0.800 198 S HN 0.240 nan 8.310 nan 0.000 0.484 199 E N 1.180 121.390 120.200 0.016 0.000 2.221 199 E HA 0.378 4.729 4.350 0.000 0.000 0.268 199 E C -0.983 175.635 176.600 0.029 0.000 0.933 199 E CA -0.481 55.931 56.400 0.019 0.000 0.809 199 E CB 1.259 30.968 29.700 0.016 0.000 1.190 199 E HN -0.029 nan 8.360 nan 0.000 0.406 200 T N 1.289 115.864 114.554 0.035 0.000 2.851 200 T HA 0.227 4.577 4.350 0.000 0.000 0.298 200 T C -0.162 174.579 174.700 0.069 0.000 0.977 200 T CA -0.191 61.937 62.100 0.047 0.000 1.126 200 T CB 0.466 69.358 68.868 0.040 0.000 0.916 200 T HN 0.100 nan 8.240 nan 0.000 0.529 201 V N 4.286 124.257 119.914 0.096 0.000 2.495 201 V HA 0.542 4.662 4.120 0.000 0.000 0.298 201 V C 0.070 176.285 176.094 0.203 0.000 1.031 201 V CA -0.613 61.784 62.300 0.162 0.000 0.871 201 V CB 2.252 34.166 31.823 0.150 0.000 0.988 201 V HN 0.979 nan 8.190 nan 0.000 0.432 202 T N 3.387 118.071 114.554 0.217 0.000 2.861 202 T HA 0.411 4.761 4.350 0.000 0.000 0.287 202 T C -0.379 174.299 174.700 -0.037 0.000 1.003 202 T CA -0.462 61.695 62.100 0.095 0.000 0.977 202 T CB 1.247 70.137 68.868 0.036 0.000 0.996 202 T HN 0.939 nan 8.240 nan 0.000 0.448 203 c N 2.541 120.936 118.600 -0.342 0.000 2.341 203 c HA 0.781 5.351 4.570 0.000 0.000 0.338 203 c C -0.187 173.640 174.090 -0.439 0.000 1.257 203 c CA -1.106 54.722 56.329 -0.834 0.000 1.883 203 c CB -0.828 40.906 42.510 -1.295 0.000 2.334 203 c HN 0.903 nan 8.230 nan 0.000 0.524 204 N N 1.440 119.901 118.700 -0.399 0.000 2.443 204 N HA 0.556 5.296 4.740 0.000 0.000 0.269 204 N C -0.783 174.585 175.510 -0.235 0.000 0.985 204 N CA -0.474 52.434 53.050 -0.237 0.000 0.921 204 N CB 1.999 40.392 38.487 -0.156 0.000 1.195 204 N HN 0.883 nan 8.380 nan 0.000 0.492 205 V N 0.676 120.470 119.914 -0.200 0.000 2.555 205 V HA 0.936 5.056 4.120 0.000 0.000 0.302 205 V C -0.761 175.253 176.094 -0.134 0.000 1.038 205 V CA -0.662 61.529 62.300 -0.182 0.000 0.887 205 V CB 1.207 32.907 31.823 -0.207 0.000 0.991 205 V HN 0.676 nan 8.190 nan 0.000 0.434 206 A N 4.739 127.489 122.820 -0.118 0.000 2.330 206 A HA 0.679 4.999 4.320 0.000 0.000 0.327 206 A C -0.612 176.937 177.584 -0.058 0.000 1.155 206 A CA -0.582 51.406 52.037 -0.081 0.000 0.803 206 A CB 0.790 19.743 19.000 -0.077 0.000 1.208 206 A HN 1.225 nan 8.150 nan 0.000 0.477 207 H N 4.270 123.253 119.070 -0.145 0.000 2.791 207 H HA 0.293 4.849 4.556 0.000 0.000 0.272 207 H C -2.318 172.953 175.328 -0.095 0.000 1.188 207 H CA -1.883 54.072 56.048 -0.155 0.000 1.436 207 H CB 1.607 31.280 29.762 -0.149 0.000 1.467 207 H HN 0.383 nan 8.280 nan 0.000 0.500 208 P HA -0.110 nan 4.420 nan 0.000 0.216 208 P C 1.287 178.412 177.300 -0.293 0.000 1.150 208 P CA 1.511 64.476 63.100 -0.224 0.000 0.837 208 P CB 0.250 31.853 31.700 -0.163 0.000 0.786 209 A N -0.400 122.117 122.820 -0.505 0.000 2.121 209 A HA -0.081 4.239 4.320 0.000 0.000 0.218 209 A C 1.918 179.368 177.584 -0.224 0.000 1.154 209 A CA 1.786 53.609 52.037 -0.357 0.000 0.679 209 A CB -1.024 17.764 19.000 -0.354 0.000 0.795 209 A HN 0.333 nan 8.150 nan 0.000 0.458 210 S N -2.418 113.154 115.700 -0.213 0.000 2.629 210 S HA 0.271 4.742 4.470 0.000 0.000 0.236 210 S C 0.474 175.071 174.600 -0.005 0.000 1.010 210 S CA 0.613 58.817 58.200 0.005 0.000 0.981 210 S CB -0.237 63.078 63.200 0.191 0.000 0.919 210 S HN 0.732 nan 8.310 nan 0.000 0.514 211 S N 1.065 116.731 115.700 -0.057 0.000 3.614 211 S HA -0.134 4.336 4.470 0.000 0.000 0.360 211 S C 0.095 174.685 174.600 -0.017 0.000 1.023 211 S CA 0.955 59.130 58.200 -0.041 0.000 1.114 211 S CB -2.401 60.783 63.200 -0.027 0.000 0.907 211 S HN 0.753 nan 8.310 nan 0.000 0.470 212 T N 1.786 116.341 114.554 0.001 0.000 2.895 212 T HA 0.602 4.952 4.350 0.000 0.000 0.283 212 T C -0.060 174.632 174.700 -0.014 0.000 1.014 212 T CA -0.556 61.550 62.100 0.010 0.000 1.037 212 T CB 1.740 70.640 68.868 0.053 0.000 1.006 212 T HN 0.249 nan 8.240 nan 0.000 0.468 213 K N 2.139 122.521 120.400 -0.030 0.000 2.507 213 K HA 0.643 4.963 4.320 0.000 0.000 0.251 213 K C -1.784 174.782 176.600 -0.057 0.000 0.943 213 K CA -0.580 55.678 56.287 -0.048 0.000 0.794 213 K CB 1.786 34.260 32.500 -0.043 0.000 1.188 213 K HN 0.350 nan 8.250 nan 0.000 0.428 214 V N 3.151 123.017 119.914 -0.080 0.000 2.656 214 V HA 0.357 4.477 4.120 0.000 0.000 0.307 214 V C -1.074 174.961 176.094 -0.098 0.000 1.051 214 V CA -0.915 61.333 62.300 -0.086 0.000 0.893 214 V CB 2.081 33.840 31.823 -0.107 0.000 0.999 214 V HN 0.731 nan 8.190 nan 0.000 0.426 215 D N 3.601 123.952 120.400 -0.081 0.000 2.408 215 D HA 0.513 5.153 4.640 0.000 0.000 0.243 215 D C -0.589 175.669 176.300 -0.070 0.000 1.075 215 D CA -0.566 53.385 54.000 -0.083 0.000 0.832 215 D CB 2.404 43.170 40.800 -0.056 0.000 1.162 215 D HN 0.269 nan 8.370 nan 0.000 0.515 216 K N 1.524 121.873 120.400 -0.084 0.000 2.535 216 K HA 0.198 4.518 4.320 0.000 0.000 0.253 216 K C -0.369 176.220 176.600 -0.019 0.000 0.953 216 K CA -0.636 55.623 56.287 -0.046 0.000 0.863 216 K CB 1.736 34.204 32.500 -0.054 0.000 1.111 216 K HN 0.081 nan 8.250 nan 0.000 0.431 217 K N 4.385 124.793 120.400 0.015 0.000 2.350 217 K HA 0.190 4.510 4.320 0.000 0.000 0.279 217 K C -0.292 176.354 176.600 0.077 0.000 1.027 217 K CA -0.432 55.884 56.287 0.049 0.000 0.969 217 K CB 0.507 33.031 32.500 0.041 0.000 0.954 217 K HN 0.478 nan 8.250 nan 0.000 0.474 218 I N 5.941 126.583 120.570 0.120 0.000 2.325 218 I HA 0.113 4.283 4.170 0.000 0.000 0.291 218 I C 0.353 176.524 176.117 0.090 0.000 1.019 218 I CA -0.534 60.843 61.300 0.128 0.000 1.302 218 I CB 0.412 38.524 38.000 0.187 0.000 1.401 218 I HN 0.318 nan 8.210 nan 0.000 0.485 219 V N 5.018 124.976 119.914 0.072 0.000 2.960 219 V HA 0.724 4.844 4.120 0.000 0.000 0.315 219 V C -2.560 173.563 176.094 0.048 0.000 1.087 219 V CA -2.356 59.977 62.300 0.054 0.000 0.982 219 V CB 1.361 33.212 31.823 0.045 0.000 1.039 219 V HN 0.499 nan 8.190 nan 0.000 0.437 220 P HA 0.241 nan 4.420 nan 0.000 0.269 220 P C 0.470 177.788 177.300 0.031 0.000 1.211 220 P CA 0.292 63.411 63.100 0.032 0.000 0.781 220 P CB 0.319 32.033 31.700 0.025 0.000 0.877 221 R N 0.180 120.697 120.500 0.027 0.000 4.030 221 R HA -0.123 4.217 4.340 0.000 0.000 0.130 221 R C -0.946 175.369 176.300 0.025 0.000 0.376 221 R CA 1.324 57.438 56.100 0.023 0.000 0.718 221 R CB -1.718 28.595 30.300 0.021 0.000 0.954 221 R HN 0.654 nan 8.270 nan 0.000 0.576 222 D N 0.000 120.415 120.400 0.025 0.000 6.856 222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 222 D CA 0.000 54.014 54.000 0.024 0.000 0.868 222 D CB 0.000 40.807 40.800 0.012 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683