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 3d5b_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 1.082 120.970 119.914 -0.044 0.000 2.841 3 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 3 V C -0.580 175.483 176.094 -0.053 0.000 1.090 3 V CA -0.731 61.543 62.300 -0.043 0.000 0.930 3 V CB 1.920 33.734 31.823 -0.016 0.000 1.014 3 V HN 0.472 nan 8.190 nan 0.000 0.425 4 K N 2.828 123.194 120.400 -0.056 0.000 2.240 4 K HA 0.592 4.912 4.320 -0.000 0.000 0.271 4 K C -0.626 175.942 176.600 -0.054 0.000 1.018 4 K CA -0.618 55.606 56.287 -0.104 0.000 0.874 4 K CB 0.880 33.279 32.500 -0.170 0.000 1.098 4 K HN 0.570 nan 8.250 nan 0.000 0.458 5 K N 2.488 122.821 120.400 -0.112 0.000 2.106 5 K HA 0.434 4.754 4.320 -0.000 0.000 0.246 5 K C -0.966 175.533 176.600 -0.168 0.000 0.987 5 K CA -0.283 55.997 56.287 -0.012 0.000 0.904 5 K CB 0.659 33.143 32.500 -0.025 0.000 1.071 5 K HN 0.285 nan 8.250 nan 0.000 0.453 6 F N 0.561 120.471 119.950 -0.068 0.000 2.520 6 F HA 0.360 4.887 4.527 -0.000 0.000 0.322 6 F C 0.361 176.066 175.800 -0.159 0.000 1.103 6 F CA -0.973 56.975 58.000 -0.086 0.000 0.926 6 F CB 1.753 40.676 39.000 -0.129 0.000 1.154 6 F HN 0.224 nan 8.300 nan 0.000 0.453 7 K N 5.017 125.440 120.400 0.039 0.000 2.412 7 K HA 0.144 4.464 4.320 -0.000 0.000 0.281 7 K C -2.163 174.325 176.600 -0.187 0.000 1.027 7 K CA -1.370 54.911 56.287 -0.010 0.000 0.989 7 K CB 0.612 33.179 32.500 0.111 0.000 0.935 7 K HN 0.216 nan 8.250 nan 0.000 0.475 8 P HA -0.046 nan 4.420 nan 0.000 0.244 8 P C -0.719 176.507 177.300 -0.123 0.000 1.723 8 P CA 0.222 63.190 63.100 -0.220 0.000 1.110 8 P CB -0.693 30.912 31.700 -0.159 0.000 1.972 9 Y N -0.267 120.052 120.300 0.032 0.000 2.490 9 Y HA 0.339 4.889 4.550 -0.000 0.000 0.281 9 Y C 0.785 176.701 175.900 0.028 0.000 1.174 9 Y CA -0.504 57.615 58.100 0.031 0.000 1.295 9 Y CB -0.021 38.465 38.460 0.043 0.000 1.062 9 Y HN 0.150 nan 8.280 nan 0.000 0.522 10 T N 0.967 115.502 114.554 -0.032 0.000 3.159 10 T HA 0.314 4.664 4.350 -0.000 0.000 0.343 10 T C -3.212 171.465 174.700 -0.038 0.000 1.364 10 T CA -1.768 60.343 62.100 0.018 0.000 1.102 10 T CB 1.699 70.619 68.868 0.087 0.000 1.263 10 T HN -0.143 nan 8.240 nan 0.000 0.477 11 P HA 0.111 nan 4.420 nan 0.000 0.271 11 P C 0.312 177.633 177.300 0.035 0.000 1.233 11 P CA 0.883 64.003 63.100 0.032 0.000 0.795 11 P CB 0.148 31.873 31.700 0.041 0.000 0.936 12 S N -1.797 113.961 115.700 0.097 0.000 3.491 12 S HA -0.244 4.226 4.470 -0.000 0.000 0.371 12 S C 0.670 175.281 174.600 0.018 0.000 0.980 12 S CA 1.409 59.655 58.200 0.077 0.000 1.204 12 S CB -1.894 61.308 63.200 0.004 0.000 0.915 12 S HN 0.833 nan 8.310 nan 0.000 0.482 13 R N 0.847 121.348 120.500 0.001 0.000 2.570 13 R HA 0.201 4.541 4.340 -0.000 0.000 0.203 13 R C 1.598 177.793 176.300 -0.175 0.000 0.968 13 R CA 0.503 56.519 56.100 -0.140 0.000 1.514 13 R CB -0.138 30.030 30.300 -0.221 0.000 1.719 13 R HN 0.543 nan 8.270 nan 0.000 0.503 14 R N -0.189 120.195 120.500 -0.193 0.000 2.280 14 R HA 0.119 4.459 4.340 -0.000 0.000 0.207 14 R C 0.494 176.517 176.300 -0.461 0.000 1.043 14 R CA 1.290 57.175 56.100 -0.358 0.000 1.006 14 R CB -0.177 29.824 30.300 -0.498 0.000 0.885 14 R HN 0.157 nan 8.270 nan 0.000 0.467 15 F N 0.527 120.444 119.950 -0.056 0.000 2.653 15 F HA 0.293 4.820 4.527 -0.000 0.000 0.288 15 F C 1.290 177.069 175.800 -0.034 0.000 1.121 15 F CA -0.707 57.270 58.000 -0.038 0.000 1.384 15 F CB 0.098 39.068 39.000 -0.050 0.000 1.115 15 F HN -0.106 nan 8.300 nan 0.000 0.599 16 M N 2.538 122.193 119.600 0.091 0.000 2.284 16 M HA 0.107 4.587 4.480 -0.000 0.000 0.351 16 M C -0.142 176.194 176.300 0.060 0.000 1.443 16 M CA 0.593 55.888 55.300 -0.008 0.000 1.031 16 M CB 0.168 32.664 32.600 -0.173 0.000 1.893 16 M HN 0.231 nan 8.290 nan 0.000 0.456 17 T N 2.798 117.407 114.554 0.092 0.000 2.900 17 T HA 0.713 5.063 4.350 -0.000 0.000 0.295 17 T C -0.915 173.872 174.700 0.145 0.000 1.044 17 T CA -0.958 61.248 62.100 0.176 0.000 0.995 17 T CB 1.873 70.808 68.868 0.112 0.000 1.072 17 T HN 0.596 nan 8.240 nan 0.000 0.473 18 V N 1.134 121.164 119.914 0.192 0.000 3.074 18 V HA 0.882 5.002 4.120 -0.000 0.000 0.314 18 V C -0.164 175.894 176.094 -0.061 0.000 1.117 18 V CA -0.860 61.502 62.300 0.102 0.000 1.014 18 V CB 1.896 33.829 31.823 0.183 0.000 1.057 18 V HN 1.450 nan 8.190 nan 0.000 0.438 19 A N 2.827 125.544 122.820 -0.172 0.000 2.327 19 A HA 0.539 4.859 4.320 -0.000 0.000 0.283 19 A C -0.266 176.956 177.584 -0.603 0.000 1.127 19 A CA -0.317 51.573 52.037 -0.245 0.000 0.810 19 A CB 0.186 19.150 19.000 -0.061 0.000 1.066 19 A HN 1.002 nan 8.150 nan 0.000 0.492 20 D N 1.446 121.637 120.400 -0.348 0.000 2.412 20 D HA -0.014 4.626 4.640 -0.000 0.000 0.257 20 D C -0.230 175.904 176.300 -0.276 0.000 1.217 20 D CA 0.118 53.927 54.000 -0.318 0.000 0.897 20 D CB -0.095 40.628 40.800 -0.128 0.000 1.132 20 D HN 0.399 nan 8.370 nan 0.000 0.493 21 F N 0.917 120.896 119.950 0.049 0.000 2.769 21 F HA -0.040 4.486 4.527 -0.000 0.000 0.304 21 F C 2.414 178.234 175.800 0.032 0.000 1.158 21 F CA -0.033 57.995 58.000 0.047 0.000 1.398 21 F CB -0.171 38.836 39.000 0.011 0.000 1.094 21 F HN 0.333 nan 8.300 nan 0.000 0.553 22 S N -0.546 115.222 115.700 0.113 0.000 2.419 22 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 22 S C 1.875 176.517 174.600 0.071 0.000 1.016 22 S CA 0.962 59.206 58.200 0.075 0.000 0.974 22 S CB -0.249 62.968 63.200 0.028 0.000 0.786 22 S HN 0.349 nan 8.310 nan 0.000 0.492 23 E N 1.143 121.389 120.200 0.076 0.000 2.118 23 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 23 E C 0.872 177.518 176.600 0.077 0.000 0.992 23 E CA 0.299 56.739 56.400 0.066 0.000 0.804 23 E CB -0.317 29.423 29.700 0.067 0.000 0.741 23 E HN 0.609 nan 8.360 nan 0.000 0.458 24 I N 1.976 122.619 120.570 0.121 0.000 2.683 24 I HA -0.097 4.073 4.170 -0.000 0.000 0.286 24 I C 0.644 176.800 176.117 0.065 0.000 1.175 24 I CA 0.337 61.700 61.300 0.105 0.000 1.429 24 I CB 0.689 38.776 38.000 0.145 0.000 1.371 24 I HN -0.079 nan 8.210 nan 0.000 0.569 25 T N 7.024 121.601 114.554 0.039 0.000 2.930 25 T HA 0.056 4.406 4.350 -0.000 0.000 0.306 25 T C 0.360 175.076 174.700 0.027 0.000 1.045 25 T CA -0.380 61.735 62.100 0.026 0.000 1.134 25 T CB 0.214 69.089 68.868 0.012 0.000 0.961 25 T HN 0.518 nan 8.240 nan 0.000 0.545 26 K N 3.541 123.954 120.400 0.022 0.000 2.161 26 K HA 0.082 4.402 4.320 -0.000 0.000 0.260 26 K C -0.001 176.609 176.600 0.016 0.000 1.158 26 K CA 0.344 56.642 56.287 0.018 0.000 1.172 26 K CB -0.267 32.241 32.500 0.013 0.000 0.917 26 K HN 0.561 nan 8.250 nan 0.000 0.410 27 T N 1.315 115.878 114.554 0.016 0.000 3.867 27 T HA 0.003 4.353 4.350 -0.000 0.000 0.308 27 T C 0.416 175.125 174.700 0.015 0.000 0.716 27 T CA -0.625 61.487 62.100 0.020 0.000 1.031 27 T CB 0.419 69.306 68.868 0.031 0.000 1.062 27 T HN 0.557 nan 8.240 nan 0.000 0.482 28 E N 2.994 123.194 120.200 -0.000 0.000 2.017 28 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 28 E C -1.576 175.031 176.600 0.012 0.000 0.997 28 E CA 0.970 57.361 56.400 -0.015 0.000 0.804 28 E CB -0.786 28.895 29.700 -0.033 0.000 0.757 28 E HN 0.490 nan 8.360 nan 0.000 0.448 29 P HA 0.022 nan 4.420 nan 0.000 0.266 29 P C -0.559 176.777 177.300 0.060 0.000 1.215 29 P CA 0.286 63.406 63.100 0.034 0.000 0.763 29 P CB 0.356 32.074 31.700 0.029 0.000 0.806 30 E N 2.195 122.440 120.200 0.075 0.000 2.409 30 E HA 0.025 4.375 4.350 -0.000 0.000 0.257 30 E C 0.194 176.859 176.600 0.108 0.000 1.150 30 E CA -0.426 56.047 56.400 0.121 0.000 0.942 30 E CB 0.389 30.160 29.700 0.119 0.000 0.979 30 E HN 0.131 nan 8.360 nan 0.000 0.447 31 K N 1.626 122.124 120.400 0.163 0.000 2.021 31 K HA -0.033 4.287 4.320 -0.000 0.000 0.238 31 K C 0.962 177.559 176.600 -0.006 0.000 1.149 31 K CA 0.246 56.585 56.287 0.086 0.000 1.105 31 K CB -0.877 31.690 32.500 0.112 0.000 1.246 31 K HN 0.511 nan 8.250 nan 0.000 0.307 32 S N 3.164 118.868 115.700 0.007 0.000 2.423 32 S HA -0.241 4.229 4.470 -0.000 0.000 0.238 32 S C 1.332 175.911 174.600 -0.035 0.000 1.028 32 S CA 1.345 59.538 58.200 -0.012 0.000 1.000 32 S CB -0.887 62.314 63.200 0.002 0.000 0.797 32 S HN 0.526 nan 8.310 nan 0.000 0.487 33 L N 0.285 121.485 121.223 -0.039 0.000 2.362 33 L HA 0.349 4.689 4.340 -0.000 0.000 0.200 33 L C 1.332 178.152 176.870 -0.084 0.000 1.229 33 L CA -0.206 54.604 54.840 -0.050 0.000 2.770 33 L CB -1.239 40.795 42.059 -0.041 0.000 2.643 33 L HN 0.096 nan 8.230 nan 0.000 1.032 34 V N 0.973 120.827 119.914 -0.101 0.000 2.359 34 V HA 0.141 4.261 4.120 -0.000 0.000 0.248 34 V C 0.338 176.301 176.094 -0.218 0.000 1.091 34 V CA 0.734 62.955 62.300 -0.132 0.000 1.103 34 V CB -0.487 31.265 31.823 -0.118 0.000 1.176 34 V HN 0.806 nan 8.190 nan 0.000 0.488 35 K N 4.349 124.612 120.400 -0.229 0.000 1.960 35 K HA 0.220 4.540 4.320 -0.000 0.000 0.118 35 K C -2.750 173.691 176.600 -0.264 0.000 2.331 35 K CA 0.334 56.400 56.287 -0.368 0.000 1.182 35 K CB -0.522 31.603 32.500 -0.625 0.000 2.595 35 K HN 0.435 nan 8.250 nan 0.000 0.428 36 P HA 0.335 nan 4.420 nan 0.000 0.274 36 P C -1.204 176.078 177.300 -0.030 0.000 1.231 36 P CA -0.116 62.937 63.100 -0.078 0.000 0.790 36 P CB 0.826 32.501 31.700 -0.042 0.000 0.951 37 L N 1.245 122.487 121.223 0.031 0.000 2.591 37 L HA 0.335 4.675 4.340 -0.000 0.000 0.257 37 L C -1.042 175.878 176.870 0.082 0.000 0.935 37 L CA -0.866 54.013 54.840 0.066 0.000 0.873 37 L CB 1.621 43.757 42.059 0.127 0.000 1.397 37 L HN 0.312 nan 8.230 nan 0.000 0.414 38 K N 3.051 123.478 120.400 0.045 0.000 2.451 38 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 38 K C -0.721 175.899 176.600 0.034 0.000 1.020 38 K CA -0.158 56.150 56.287 0.034 0.000 1.008 38 K CB 0.549 33.057 32.500 0.012 0.000 0.917 38 K HN 0.544 nan 8.250 nan 0.000 0.478 39 K N 2.692 123.115 120.400 0.039 0.000 2.507 39 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 39 K C -1.561 175.048 176.600 0.014 0.000 0.943 39 K CA -0.419 55.878 56.287 0.016 0.000 0.794 39 K CB 2.098 34.629 32.500 0.051 0.000 1.188 39 K HN 0.818 nan 8.250 nan 0.000 0.428 40 T N 1.110 115.662 114.554 -0.004 0.000 2.853 40 T HA 0.760 5.110 4.350 -0.000 0.000 0.311 40 T C -0.851 173.847 174.700 -0.003 0.000 1.307 40 T CA -0.629 61.473 62.100 0.004 0.000 1.019 40 T CB 1.838 70.707 68.868 0.003 0.000 1.264 40 T HN 0.850 nan 8.240 nan 0.000 0.497 41 G N -1.197 107.607 108.800 0.007 0.000 2.340 41 G HA2 0.579 4.539 3.960 -0.000 0.000 0.299 41 G HA3 0.579 4.539 3.960 -0.000 0.000 0.299 41 G C -0.046 174.865 174.900 0.018 0.000 1.291 41 G CA 0.191 45.295 45.100 0.006 0.000 0.841 41 G HN 1.446 nan 8.290 nan 0.000 0.500 42 G N -1.201 107.610 108.800 0.018 0.000 3.751 42 G HA2 0.425 4.385 3.960 -0.000 0.000 0.216 42 G HA3 0.425 4.385 3.960 -0.000 0.000 0.216 42 G C 0.241 175.153 174.900 0.020 0.000 0.911 42 G CA 1.060 46.176 45.100 0.026 0.000 0.869 42 G HN 1.436 nan 8.290 nan 0.000 0.462 43 R N -0.179 120.328 120.500 0.012 0.000 2.789 43 R HA 0.348 4.688 4.340 -0.000 0.000 0.279 43 R C -0.855 175.447 176.300 0.003 0.000 1.010 43 R CA -0.514 55.591 56.100 0.008 0.000 0.855 43 R CB -0.223 30.081 30.300 0.006 0.000 1.312 43 R HN 0.209 nan 8.270 nan 0.000 0.479 44 N N 0.696 119.397 118.700 0.002 0.000 2.263 44 N HA -0.099 4.641 4.740 -0.000 0.000 0.239 44 N C 0.258 175.766 175.510 -0.003 0.000 1.317 44 N CA 0.401 53.450 53.050 -0.002 0.000 0.909 44 N CB 0.140 38.626 38.487 -0.002 0.000 1.171 44 N HN 0.738 nan 8.380 nan 0.000 0.492 45 N N -0.238 118.459 118.700 -0.005 0.000 2.069 45 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 45 N C 0.009 175.517 175.510 -0.003 0.000 1.031 45 N CA 1.268 54.314 53.050 -0.006 0.000 0.852 45 N CB -0.855 37.627 38.487 -0.008 0.000 1.018 45 N HN 0.690 nan 8.380 nan 0.000 0.423 46 Q N -0.643 119.157 119.800 -0.001 0.000 2.432 46 Q HA 0.317 4.657 4.340 -0.000 0.000 0.264 46 Q C 1.211 177.212 176.000 0.002 0.000 1.035 46 Q CA 0.369 56.172 55.803 0.001 0.000 0.908 46 Q CB 0.269 29.009 28.738 0.003 0.000 1.280 46 Q HN 0.508 nan 8.270 nan 0.000 0.455 47 G N 1.463 110.265 108.800 0.003 0.000 2.990 47 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.206 47 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.206 47 G C 0.269 175.171 174.900 0.004 0.000 1.169 47 G CA -0.047 45.055 45.100 0.003 0.000 0.819 47 G HN 0.214 nan 8.290 nan 0.000 0.517 48 R N -0.082 120.421 120.500 0.006 0.000 2.517 48 R HA 0.520 4.860 4.340 -0.000 0.000 0.250 48 R C 0.387 176.692 176.300 0.007 0.000 1.213 48 R CA -0.725 55.380 56.100 0.008 0.000 1.146 48 R CB 0.322 30.631 30.300 0.016 0.000 1.279 48 R HN 0.293 nan 8.270 nan 0.000 0.597 49 I N -2.770 117.805 120.570 0.008 0.000 2.436 49 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 49 I C 0.735 176.866 176.117 0.024 0.000 1.010 49 I CA -0.533 60.769 61.300 0.004 0.000 1.098 49 I CB 2.239 40.226 38.000 -0.022 0.000 1.266 49 I HN 0.490 nan 8.210 nan 0.000 0.434 50 T N 3.937 118.504 114.554 0.022 0.000 3.015 50 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 50 T C 0.452 175.176 174.700 0.040 0.000 1.057 50 T CA 0.429 62.547 62.100 0.030 0.000 1.066 50 T CB 0.178 69.049 68.868 0.005 0.000 0.959 50 T HN 0.449 nan 8.240 nan 0.000 0.488 51 V N 3.674 123.605 119.914 0.029 0.000 2.325 51 V HA 0.503 4.623 4.120 -0.000 0.000 0.280 51 V C 0.014 176.101 176.094 -0.012 0.000 1.016 51 V CA -1.166 61.160 62.300 0.043 0.000 0.818 51 V CB 0.813 32.668 31.823 0.053 0.000 1.019 51 V HN 0.334 nan 8.190 nan 0.000 0.434 52 R N 3.260 123.712 120.500 -0.079 0.000 2.758 52 R HA 0.173 4.513 4.340 -0.000 0.000 0.263 52 R C 0.031 176.114 176.300 -0.361 0.000 1.010 52 R CA 0.019 55.816 56.100 -0.505 0.000 1.114 52 R CB -0.090 29.644 30.300 -0.944 0.000 0.985 52 R HN 0.629 nan 8.270 nan 0.000 0.439 53 F N -0.800 119.151 119.950 0.001 0.000 2.943 53 F HA -0.266 4.261 4.527 -0.000 0.000 0.258 53 F C 0.068 175.900 175.800 0.054 0.000 0.995 53 F CA 0.542 58.547 58.000 0.007 0.000 0.896 53 F CB -1.153 37.830 39.000 -0.029 0.000 0.821 53 F HN 0.452 nan 8.300 nan 0.000 0.828 54 R N 1.023 121.598 120.500 0.125 0.000 2.576 54 R HA 0.718 5.058 4.340 -0.000 0.000 0.283 54 R C 0.381 176.731 176.300 0.084 0.000 1.493 54 R CA 0.073 56.240 56.100 0.113 0.000 1.170 54 R CB 1.390 31.743 30.300 0.089 0.000 1.189 54 R HN 0.501 nan 8.270 nan 0.000 0.542 55 G N -0.548 108.311 108.800 0.098 0.000 2.548 55 G HA2 0.534 4.494 3.960 -0.000 0.000 0.301 55 G HA3 0.534 4.494 3.960 -0.000 0.000 0.301 55 G C -0.228 174.729 174.900 0.095 0.000 1.349 55 G CA 0.049 45.199 45.100 0.082 0.000 0.792 55 G HN 0.616 nan 8.290 nan 0.000 0.481 56 G N -1.641 107.210 108.800 0.086 0.000 2.801 56 G HA2 0.488 4.448 3.960 -0.000 0.000 0.244 56 G HA3 0.488 4.448 3.960 -0.000 0.000 0.244 56 G C 1.036 176.010 174.900 0.123 0.000 1.385 56 G CA 1.159 46.319 45.100 0.100 0.000 0.894 56 G HN 2.896 nan 8.290 nan 0.000 0.562 57 G N -1.882 107.013 108.800 0.158 0.000 2.225 57 G HA2 0.553 4.513 3.960 -0.000 0.000 0.203 57 G HA3 0.553 4.513 3.960 -0.000 0.000 0.203 57 G C -0.551 174.487 174.900 0.230 0.000 1.335 57 G CA 0.657 45.881 45.100 0.207 0.000 1.183 57 G HN 2.381 nan 8.290 nan 0.000 0.488 58 H N 0.234 119.370 119.070 0.110 0.000 2.851 58 H HA 0.708 5.264 4.556 -0.000 0.000 0.372 58 H C -0.094 175.271 175.328 0.062 0.000 1.158 58 H CA -0.666 55.425 56.048 0.071 0.000 1.159 58 H CB 1.862 31.663 29.762 0.064 0.000 1.757 58 H HN 0.556 nan 8.280 nan 0.000 0.546 59 K N 2.465 122.657 120.400 -0.345 0.000 2.511 59 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 59 K C -0.673 175.988 176.600 0.101 0.000 1.008 59 K CA 0.555 56.767 56.287 -0.126 0.000 1.050 59 K CB 0.242 32.611 32.500 -0.219 0.000 0.889 59 K HN 0.547 nan 8.250 nan 0.000 0.484 60 R N 4.073 124.634 120.500 0.101 0.000 2.502 60 R HA 0.323 4.663 4.340 -0.000 0.000 0.300 60 R C -1.235 175.135 176.300 0.117 0.000 0.984 60 R CA -1.091 55.095 56.100 0.142 0.000 0.882 60 R CB 0.992 31.384 30.300 0.153 0.000 1.180 60 R HN 0.302 nan 8.270 nan 0.000 0.444 61 L N 3.791 125.085 121.223 0.118 0.000 2.276 61 L HA 0.320 4.660 4.340 -0.000 0.000 0.286 61 L C -0.184 176.769 176.870 0.138 0.000 1.061 61 L CA -0.347 54.557 54.840 0.107 0.000 0.807 61 L CB 0.400 42.502 42.059 0.072 0.000 1.177 61 L HN 0.480 nan 8.230 nan 0.000 0.429 62 Y N 4.084 124.393 120.300 0.015 0.000 2.299 62 Y HA 0.492 5.042 4.550 -0.000 0.000 0.335 62 Y C 0.004 175.899 175.900 -0.008 0.000 1.287 62 Y CA -0.387 57.716 58.100 0.004 0.000 1.424 62 Y CB 0.645 39.094 38.460 -0.018 0.000 1.326 62 Y HN 0.515 nan 8.280 nan 0.000 0.567 63 R N 4.520 124.377 120.500 -1.072 0.000 2.502 63 R HA 0.306 4.646 4.340 -0.000 0.000 0.298 63 R C -1.668 174.007 176.300 -1.042 0.000 1.018 63 R CA -0.837 54.805 56.100 -0.762 0.000 0.899 63 R CB 1.263 31.399 30.300 -0.274 0.000 1.181 63 R HN 0.559 nan 8.270 nan 0.000 0.444 64 I N 4.502 124.690 120.570 -0.635 0.000 2.742 64 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 64 I C 0.206 176.177 176.117 -0.243 0.000 1.186 64 I CA 0.752 61.850 61.300 -0.336 0.000 1.417 64 I CB 0.158 38.046 38.000 -0.187 0.000 1.377 64 I HN 0.375 nan 8.210 nan 0.000 0.556 65 I N 5.326 125.806 120.570 -0.151 0.000 2.441 65 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 65 I C 0.010 176.153 176.117 0.043 0.000 0.994 65 I CA -0.753 60.572 61.300 0.043 0.000 1.144 65 I CB 1.358 39.506 38.000 0.247 0.000 1.314 65 I HN 0.432 nan 8.210 nan 0.000 0.445 66 D N 5.285 125.783 120.400 0.165 0.000 2.344 66 D HA 0.173 4.813 4.640 -0.000 0.000 0.253 66 D C 0.406 176.913 176.300 0.345 0.000 1.255 66 D CA 0.305 54.378 54.000 0.123 0.000 0.894 66 D CB 0.206 41.037 40.800 0.053 0.000 1.067 66 D HN 0.384 nan 8.370 nan 0.000 0.492 67 F N 2.030 121.935 119.950 -0.075 0.000 2.714 67 F HA 0.049 4.576 4.527 -0.000 0.000 0.294 67 F C 1.680 177.406 175.800 -0.124 0.000 1.120 67 F CA -0.262 57.715 58.000 -0.040 0.000 1.398 67 F CB 0.522 39.526 39.000 0.008 0.000 1.120 67 F HN 0.293 nan 8.300 nan 0.000 0.589 68 K N 1.221 121.508 120.400 -0.188 0.000 3.101 68 K HA 0.190 4.510 4.320 -0.000 0.000 0.229 68 K C 0.137 176.119 176.600 -1.031 0.000 1.232 68 K CA -0.485 55.261 56.287 -0.901 0.000 1.210 68 K CB 0.023 31.768 32.500 -1.259 0.000 1.284 68 K HN 0.007 nan 8.250 nan 0.000 0.448 69 R N 1.644 121.930 120.500 -0.358 0.000 2.630 69 R HA -0.101 4.239 4.340 -0.000 0.000 0.286 69 R C -0.780 175.392 176.300 -0.213 0.000 1.391 69 R CA 0.372 56.343 56.100 -0.215 0.000 1.027 69 R CB -0.308 29.997 30.300 0.008 0.000 1.099 69 R HN 0.812 nan 8.270 nan 0.000 0.525 70 W N 1.551 122.663 121.300 -0.313 0.000 0.715 70 W HA 0.159 4.819 4.660 -0.000 0.000 0.144 70 W C 0.227 176.601 176.519 -0.242 0.000 0.632 70 W CA -0.453 56.617 57.345 -0.458 0.000 0.476 70 W CB -0.497 28.380 29.460 -0.972 0.000 0.722 70 W HN 0.228 nan 8.180 nan 0.000 0.376 71 D N 2.254 122.362 120.400 -0.487 0.000 2.228 71 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 71 D C 0.241 176.440 176.300 -0.168 0.000 0.988 71 D CA 1.340 55.141 54.000 -0.332 0.000 0.864 71 D CB 0.191 40.745 40.800 -0.410 0.000 0.928 71 D HN 0.348 nan 8.370 nan 0.000 0.469 72 K N 0.272 120.581 120.400 -0.152 0.000 2.954 72 K HA 0.255 4.575 4.320 -0.000 0.000 0.171 72 K C -0.808 175.809 176.600 0.028 0.000 1.079 72 K CA -0.452 55.779 56.287 -0.093 0.000 0.908 72 K CB 2.249 34.601 32.500 -0.247 0.000 1.142 72 K HN -0.187 nan 8.250 nan 0.000 0.613 73 V N 0.928 120.876 119.914 0.056 0.000 2.673 73 V HA 0.056 4.176 4.120 -0.000 0.000 0.303 73 V C 1.576 177.716 176.094 0.078 0.000 1.046 73 V CA 1.480 63.834 62.300 0.089 0.000 1.126 73 V CB 0.614 32.498 31.823 0.102 0.000 0.934 73 V HN 1.033 nan 8.190 nan 0.000 0.487 74 G N 4.490 113.339 108.800 0.083 0.000 2.708 74 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.229 74 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.229 74 G C 0.290 175.239 174.900 0.081 0.000 1.236 74 G CA 0.108 45.247 45.100 0.065 0.000 0.749 74 G HN 0.565 nan 8.290 nan 0.000 0.515 75 I N 4.612 125.244 120.570 0.103 0.000 2.662 75 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 75 I C -0.969 175.262 176.117 0.190 0.000 1.161 75 I CA -1.574 59.810 61.300 0.140 0.000 1.415 75 I CB 0.124 38.215 38.000 0.150 0.000 1.385 75 I HN 0.204 nan 8.210 nan 0.000 0.552 76 P HA 0.578 nan 4.420 nan 0.000 0.284 76 P C -1.195 176.074 177.300 -0.052 0.000 1.292 76 P CA -0.484 62.636 63.100 0.033 0.000 0.800 76 P CB 1.921 33.634 31.700 0.021 0.000 1.188 77 A N -0.477 122.242 122.820 -0.168 0.000 2.605 77 A HA 0.544 4.864 4.320 -0.000 0.000 0.294 77 A C -1.236 176.259 177.584 -0.148 0.000 1.062 77 A CA -0.610 51.270 52.037 -0.262 0.000 0.682 77 A CB 1.415 19.947 19.000 -0.780 0.000 1.278 77 A HN 0.434 nan 8.150 nan 0.000 0.410 78 K N 2.200 122.555 120.400 -0.075 0.000 2.316 78 K HA 0.460 4.780 4.320 -0.000 0.000 0.267 78 K C -0.658 175.933 176.600 -0.016 0.000 1.025 78 K CA -0.354 55.910 56.287 -0.039 0.000 0.896 78 K CB 1.117 33.603 32.500 -0.024 0.000 1.124 78 K HN 0.586 nan 8.250 nan 0.000 0.451 79 V N 4.258 124.155 119.914 -0.028 0.000 2.486 79 V HA -0.078 4.042 4.120 -0.000 0.000 0.290 79 V C 1.251 177.352 176.094 0.012 0.000 0.991 79 V CA 0.793 63.089 62.300 -0.006 0.000 1.142 79 V CB 0.372 32.184 31.823 -0.018 0.000 0.926 79 V HN 0.838 nan 8.190 nan 0.000 0.472 80 A N 3.989 126.848 122.820 0.064 0.000 2.469 80 A HA 0.804 5.124 4.320 -0.000 0.000 0.245 80 A C 0.712 178.322 177.584 0.043 0.000 1.221 80 A CA 0.562 52.618 52.037 0.032 0.000 0.946 80 A CB 0.421 19.400 19.000 -0.035 0.000 1.049 80 A HN 1.361 nan 8.150 nan 0.000 0.529 81 A N 0.142 122.983 122.820 0.035 0.000 2.582 81 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 81 A C -1.658 175.895 177.584 -0.052 0.000 1.059 81 A CA -0.373 51.666 52.037 0.003 0.000 0.705 81 A CB 0.662 19.680 19.000 0.030 0.000 1.279 81 A HN 0.225 nan 8.150 nan 0.000 0.404 82 I N 2.191 122.735 120.570 -0.044 0.000 2.390 82 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 82 I C 0.207 176.297 176.117 -0.045 0.000 1.016 82 I CA -0.044 61.220 61.300 -0.060 0.000 1.151 82 I CB 0.637 38.625 38.000 -0.021 0.000 1.293 82 I HN 0.790 nan 8.210 nan 0.000 0.458 83 E N 3.896 124.035 120.200 -0.101 0.000 2.285 83 E HA 0.389 4.739 4.350 -0.000 0.000 0.254 83 E C -1.424 175.197 176.600 0.035 0.000 1.011 83 E CA -0.817 55.563 56.400 -0.033 0.000 0.873 83 E CB 2.207 31.860 29.700 -0.079 0.000 1.229 83 E HN 0.435 nan 8.360 nan 0.000 0.422 84 Y N 0.883 121.163 120.300 -0.034 0.000 2.330 84 Y HA 0.239 4.789 4.550 -0.000 0.000 0.336 84 Y C -1.046 174.854 175.900 0.000 0.000 1.036 84 Y CA -0.454 57.640 58.100 -0.010 0.000 1.125 84 Y CB 1.236 39.675 38.460 -0.035 0.000 1.194 84 Y HN 0.366 nan 8.280 nan 0.000 0.469 85 D N 8.321 128.406 120.400 -0.525 0.000 2.464 85 D HA 0.327 4.967 4.640 -0.000 0.000 0.243 85 D C -2.279 173.753 176.300 -0.446 0.000 1.104 85 D CA -2.276 51.536 54.000 -0.312 0.000 0.883 85 D CB 1.335 42.038 40.800 -0.162 0.000 1.050 85 D HN 0.311 nan 8.370 nan 0.000 0.524 86 P HA 0.051 nan 4.420 nan 0.000 0.285 86 P C -0.306 177.021 177.300 0.045 0.000 1.521 86 P CA 0.237 63.339 63.100 0.003 0.000 0.792 86 P CB 0.301 32.137 31.700 0.226 0.000 1.613 87 N N -0.005 118.697 118.700 0.003 0.000 2.266 87 N HA 0.064 4.804 4.740 -0.000 0.000 0.217 87 N C 0.735 176.285 175.510 0.066 0.000 1.211 87 N CA 0.172 53.275 53.050 0.088 0.000 0.881 87 N CB 0.848 39.444 38.487 0.183 0.000 1.153 87 N HN 0.368 nan 8.380 nan 0.000 0.489 88 R N -0.805 119.690 120.500 -0.008 0.000 2.799 88 R HA 0.529 4.869 4.340 -0.000 0.000 0.270 88 R C 0.760 176.992 176.300 -0.114 0.000 1.010 88 R CA -0.402 55.691 56.100 -0.013 0.000 0.916 88 R CB 0.854 31.179 30.300 0.042 0.000 1.228 88 R HN -0.119 nan 8.270 nan 0.000 0.469 89 S N 0.898 116.518 115.700 -0.133 0.000 2.353 89 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 89 S C 1.360 175.781 174.600 -0.297 0.000 1.035 89 S CA 0.752 58.763 58.200 -0.316 0.000 1.025 89 S CB -0.602 62.446 63.200 -0.253 0.000 0.902 89 S HN 0.783 nan 8.310 nan 0.000 0.440 90 A N 2.643 125.364 122.820 -0.166 0.000 2.281 90 A HA 0.554 4.874 4.320 -0.000 0.000 0.271 90 A C 0.611 178.118 177.584 -0.129 0.000 1.196 90 A CA -0.522 51.439 52.037 -0.126 0.000 0.807 90 A CB 0.169 19.115 19.000 -0.091 0.000 1.138 90 A HN 0.602 nan 8.150 nan 0.000 0.506 91 R N -0.973 119.470 120.500 -0.095 0.000 2.778 91 R HA 0.529 4.869 4.340 -0.000 0.000 0.277 91 R C -0.808 175.439 176.300 -0.088 0.000 0.977 91 R CA -0.698 55.344 56.100 -0.097 0.000 0.950 91 R CB 1.246 31.523 30.300 -0.040 0.000 1.165 91 R HN 0.720 nan 8.270 nan 0.000 0.474 92 I N -1.190 119.308 120.570 -0.120 0.000 2.834 92 I HA 0.614 4.784 4.170 -0.000 0.000 0.305 92 I C -0.260 175.729 176.117 -0.214 0.000 1.008 92 I CA -0.389 60.816 61.300 -0.159 0.000 1.273 92 I CB 1.435 39.291 38.000 -0.240 0.000 1.432 92 I HN 0.623 nan 8.210 nan 0.000 0.557 93 A N 5.965 128.656 122.820 -0.214 0.000 2.483 93 A HA 0.467 4.787 4.320 -0.000 0.000 0.308 93 A C -0.554 176.904 177.584 -0.211 0.000 1.291 93 A CA -0.590 51.342 52.037 -0.174 0.000 0.774 93 A CB 0.407 19.367 19.000 -0.067 0.000 1.134 93 A HN 0.849 nan 8.150 nan 0.000 0.471 94 L N 4.944 125.969 121.223 -0.329 0.000 2.530 94 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 94 L C -1.258 175.626 176.870 0.024 0.000 1.141 94 L CA 0.174 54.920 54.840 -0.156 0.000 0.905 94 L CB -0.122 41.875 42.059 -0.103 0.000 1.202 94 L HN 0.560 nan 8.230 nan 0.000 0.473 95 L N 3.782 125.037 121.223 0.053 0.000 2.346 95 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 95 L C -0.507 176.369 176.870 0.010 0.000 1.006 95 L CA -0.795 54.058 54.840 0.021 0.000 0.817 95 L CB 1.103 43.101 42.059 -0.102 0.000 1.272 95 L HN 0.361 nan 8.230 nan 0.000 0.421 96 H N 2.034 121.081 119.070 -0.039 0.000 2.741 96 H HA 0.402 4.958 4.556 -0.000 0.000 0.282 96 H C -1.058 174.257 175.328 -0.022 0.000 1.122 96 H CA 0.016 56.075 56.048 0.019 0.000 1.293 96 H CB 0.108 29.882 29.762 0.020 0.000 1.415 96 H HN 0.476 nan 8.280 nan 0.000 0.472 97 Y N 2.737 123.073 120.300 0.058 0.000 2.569 97 Y HA -0.090 4.460 4.550 -0.000 0.000 0.332 97 Y C 1.751 177.684 175.900 0.055 0.000 1.120 97 Y CA -0.210 57.916 58.100 0.043 0.000 1.416 97 Y CB 0.573 39.037 38.460 0.006 0.000 1.210 97 Y HN 0.563 nan 8.280 nan 0.000 0.528 98 V N -0.342 119.670 119.914 0.164 0.000 2.546 98 V HA -0.309 3.811 4.120 -0.000 0.000 0.254 98 V C 1.831 177.994 176.094 0.114 0.000 1.076 98 V CA 2.132 64.502 62.300 0.116 0.000 1.087 98 V CB -0.302 31.567 31.823 0.077 0.000 0.674 98 V HN 0.798 nan 8.190 nan 0.000 0.470 99 D N 1.863 122.347 120.400 0.139 0.000 2.172 99 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 99 D C 1.743 178.082 176.300 0.065 0.000 0.999 99 D CA 2.425 56.477 54.000 0.086 0.000 0.856 99 D CB -0.499 40.340 40.800 0.065 0.000 0.934 99 D HN 0.902 nan 8.370 nan 0.000 0.453 100 G N -0.366 108.489 108.800 0.091 0.000 2.183 100 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.168 100 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.168 100 G C -0.050 174.875 174.900 0.043 0.000 1.008 100 G CA 0.249 45.389 45.100 0.067 0.000 0.677 100 G HN 0.479 nan 8.290 nan 0.000 0.498 101 E N 1.123 121.352 120.200 0.049 0.000 2.191 101 E HA 0.686 5.036 4.350 -0.000 0.000 0.274 101 E C -0.055 176.570 176.600 0.042 0.000 0.948 101 E CA -0.660 55.734 56.400 -0.009 0.000 0.802 101 E CB 0.674 30.301 29.700 -0.121 0.000 1.137 101 E HN 0.233 nan 8.360 nan 0.000 0.397 102 K N 4.301 124.678 120.400 -0.038 0.000 2.274 102 K HA 0.565 4.885 4.320 -0.000 0.000 0.262 102 K C -0.377 176.222 176.600 -0.002 0.000 0.961 102 K CA -0.958 55.286 56.287 -0.072 0.000 0.833 102 K CB 1.562 33.942 32.500 -0.200 0.000 1.102 102 K HN 0.396 nan 8.250 nan 0.000 0.436 103 R N 1.664 122.243 120.500 0.131 0.000 2.855 103 R HA 0.432 4.772 4.340 -0.000 0.000 0.266 103 R C -1.056 175.470 176.300 0.377 0.000 1.034 103 R CA -0.958 55.240 56.100 0.163 0.000 0.944 103 R CB 0.858 31.278 30.300 0.201 0.000 1.219 103 R HN 0.418 nan 8.270 nan 0.000 0.474 104 Y N 0.395 120.707 120.300 0.020 0.000 2.468 104 Y HA 0.645 5.195 4.550 -0.000 0.000 0.342 104 Y C 0.153 176.093 175.900 0.067 0.000 1.021 104 Y CA -1.417 56.695 58.100 0.021 0.000 1.079 104 Y CB 1.723 40.168 38.460 -0.024 0.000 1.226 104 Y HN 0.473 nan 8.280 nan 0.000 0.460 105 I N 3.908 124.582 120.570 0.172 0.000 2.722 105 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 105 I C -1.030 175.141 176.117 0.090 0.000 1.267 105 I CA -1.436 59.957 61.300 0.155 0.000 1.036 105 I CB 1.302 39.382 38.000 0.132 0.000 1.281 105 I HN 0.469 nan 8.210 nan 0.000 0.423 106 I N 5.773 126.406 120.570 0.105 0.000 3.197 106 I HA 0.079 4.249 4.170 -0.000 0.000 0.293 106 I C 0.898 177.023 176.117 0.012 0.000 1.227 106 I CA 0.415 61.742 61.300 0.046 0.000 1.369 106 I CB -1.073 36.946 38.000 0.031 0.000 1.441 106 I HN 0.502 nan 8.210 nan 0.000 0.539 107 A N 9.004 131.806 122.820 -0.030 0.000 2.526 107 A HA 0.351 4.671 4.320 -0.000 0.000 0.267 107 A C -1.830 175.708 177.584 -0.076 0.000 1.095 107 A CA -0.827 51.186 52.037 -0.040 0.000 0.775 107 A CB -0.967 18.001 19.000 -0.053 0.000 1.036 107 A HN 0.705 nan 8.150 nan 0.000 0.510 108 P HA 0.092 nan 4.420 nan 0.000 0.277 108 P C -0.462 176.786 177.300 -0.087 0.000 1.240 108 P CA -0.480 62.518 63.100 -0.170 0.000 0.798 108 P CB 0.753 32.428 31.700 -0.042 0.000 0.979 109 D N 1.346 121.687 120.400 -0.099 0.000 2.458 109 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 109 D C 0.963 177.252 176.300 -0.018 0.000 1.146 109 D CA 0.964 54.937 54.000 -0.047 0.000 0.877 109 D CB -0.121 40.654 40.800 -0.042 0.000 1.176 109 D HN 0.712 nan 8.370 nan 0.000 0.461 110 G N 3.041 111.837 108.800 -0.008 0.000 2.140 110 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.211 110 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.211 110 G C -0.237 174.666 174.900 0.005 0.000 1.013 110 G CA -0.140 44.962 45.100 0.002 0.000 0.705 110 G HN 0.500 nan 8.290 nan 0.000 0.508 111 L N 0.350 121.574 121.223 0.000 0.000 2.307 111 L HA 0.789 5.129 4.340 -0.000 0.000 0.284 111 L C -0.262 176.607 176.870 -0.002 0.000 1.023 111 L CA -0.404 54.437 54.840 0.001 0.000 0.810 111 L CB 1.516 43.575 42.059 -0.001 0.000 1.231 111 L HN 0.327 nan 8.230 nan 0.000 0.423 112 Q N 2.768 122.567 119.800 -0.002 0.000 2.356 112 Q HA 0.411 4.751 4.340 -0.000 0.000 0.270 112 Q C -0.543 175.453 176.000 -0.006 0.000 1.058 112 Q CA -0.619 55.182 55.803 -0.003 0.000 0.802 112 Q CB 2.500 31.237 28.738 -0.001 0.000 1.303 112 Q HN 0.377 nan 8.270 nan 0.000 0.444 113 V N 2.825 122.735 119.914 -0.007 0.000 2.442 113 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 113 V C 1.123 177.209 176.094 -0.013 0.000 0.989 113 V CA 1.926 64.220 62.300 -0.010 0.000 1.123 113 V CB -0.590 31.227 31.823 -0.009 0.000 1.008 113 V HN 1.084 nan 8.190 nan 0.000 0.469 114 G N 3.443 112.234 108.800 -0.016 0.000 3.382 114 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 114 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 114 G C 0.167 175.057 174.900 -0.017 0.000 1.025 114 G CA -0.525 44.564 45.100 -0.018 0.000 0.869 114 G HN 0.528 nan 8.290 nan 0.000 0.458 115 Q N 0.496 120.288 119.800 -0.013 0.000 2.333 115 Q HA 0.259 4.599 4.340 -0.000 0.000 0.299 115 Q C 0.058 176.046 176.000 -0.020 0.000 1.067 115 Q CA 0.499 56.295 55.803 -0.012 0.000 0.943 115 Q CB 0.600 29.334 28.738 -0.006 0.000 1.233 115 Q HN 0.342 nan 8.270 nan 0.000 0.401 116 Q N 2.447 122.236 119.800 -0.017 0.000 2.472 116 Q HA 0.256 4.596 4.340 -0.000 0.000 0.227 116 Q C -1.149 174.835 176.000 -0.027 0.000 1.156 116 Q CA -0.125 55.663 55.803 -0.024 0.000 0.924 116 Q CB 0.657 29.387 28.738 -0.014 0.000 1.354 116 Q HN 0.471 nan 8.270 nan 0.000 0.525 117 V N 4.116 124.000 119.914 -0.049 0.000 2.904 117 V HA 0.798 4.918 4.120 -0.000 0.000 0.305 117 V C -0.667 175.393 176.094 -0.058 0.000 1.067 117 V CA -0.202 62.071 62.300 -0.045 0.000 1.044 117 V CB 1.673 33.463 31.823 -0.055 0.000 1.050 117 V HN 0.584 nan 8.190 nan 0.000 0.475 118 V N 4.239 124.146 119.914 -0.011 0.000 3.279 118 V HA 0.923 5.043 4.120 -0.000 0.000 0.296 118 V C -0.838 175.300 176.094 0.073 0.000 1.470 118 V CA 0.041 62.356 62.300 0.025 0.000 1.065 118 V CB 2.173 34.015 31.823 0.032 0.000 1.124 118 V HN 1.522 nan 8.190 nan 0.000 0.461 119 A N 0.972 123.862 122.820 0.115 0.000 2.479 119 A HA 1.075 5.395 4.320 -0.000 0.000 0.296 119 A C -0.083 177.593 177.584 0.153 0.000 1.121 119 A CA -0.153 51.976 52.037 0.154 0.000 0.743 119 A CB 1.790 20.893 19.000 0.173 0.000 1.323 119 A HN 2.662 nan 8.150 nan 0.000 0.415 120 G N 0.041 108.970 108.800 0.216 0.000 2.379 120 G HA2 0.306 4.266 3.960 -0.000 0.000 0.609 120 G HA3 0.306 4.266 3.960 -0.000 0.000 0.609 120 G C -2.672 172.198 174.900 -0.050 0.000 1.484 120 G CA -0.129 45.055 45.100 0.141 0.000 0.921 120 G HN 0.419 nan 8.290 nan 0.000 0.658 121 P HA -0.052 nan 4.420 nan 0.000 0.220 121 P C 1.374 178.267 177.300 -0.678 0.000 1.144 121 P CA 1.841 64.475 63.100 -0.776 0.000 0.800 121 P CB 0.180 31.393 31.700 -0.813 0.000 0.772 122 D N -0.972 119.255 120.400 -0.288 0.000 2.301 122 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 122 D C 0.801 177.059 176.300 -0.068 0.000 0.979 122 D CA 0.099 54.013 54.000 -0.144 0.000 0.874 122 D CB -1.081 39.678 40.800 -0.069 0.000 0.968 122 D HN -0.005 nan 8.370 nan 0.000 0.510 123 A N 2.491 125.279 122.820 -0.054 0.000 2.613 123 A HA 0.200 4.520 4.320 -0.000 0.000 0.230 123 A C -1.888 175.699 177.584 0.006 0.000 1.051 123 A CA -0.424 51.609 52.037 -0.005 0.000 0.754 123 A CB -0.574 18.438 19.000 0.020 0.000 0.979 123 A HN 0.239 nan 8.150 nan 0.000 0.510 124 P HA 0.234 nan 4.420 nan 0.000 0.275 124 P C -0.446 176.872 177.300 0.030 0.000 1.228 124 P CA -0.302 62.813 63.100 0.025 0.000 0.786 124 P CB 0.535 32.247 31.700 0.021 0.000 0.927 125 I N 0.864 121.455 120.570 0.035 0.000 3.309 125 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 125 I C 1.528 177.663 176.117 0.030 0.000 1.221 125 I CA 0.526 61.848 61.300 0.036 0.000 1.575 125 I CB -1.497 36.526 38.000 0.038 0.000 1.254 125 I HN 0.350 nan 8.210 nan 0.000 0.600 126 Q N 0.631 120.448 119.800 0.028 0.000 2.308 126 Q HA 0.332 4.672 4.340 -0.000 0.000 0.207 126 Q C -0.115 175.903 176.000 0.030 0.000 1.035 126 Q CA -0.631 55.187 55.803 0.025 0.000 1.008 126 Q CB 1.177 29.928 28.738 0.021 0.000 1.168 126 Q HN 0.214 nan 8.270 nan 0.000 0.565 127 V N 2.050 121.981 119.914 0.029 0.000 2.359 127 V HA 0.259 4.379 4.120 -0.000 0.000 0.248 127 V C 0.546 176.667 176.094 0.044 0.000 1.091 127 V CA 0.970 63.291 62.300 0.036 0.000 1.103 127 V CB -0.500 31.340 31.823 0.028 0.000 1.176 127 V HN 0.964 nan 8.190 nan 0.000 0.488 128 G N 3.781 112.618 108.800 0.061 0.000 2.467 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.242 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.242 128 G C -0.257 174.674 174.900 0.052 0.000 1.127 128 G CA -0.416 44.731 45.100 0.079 0.000 0.924 128 G HN 0.573 nan 8.290 nan 0.000 0.499 129 N N -0.376 118.349 118.700 0.041 0.000 2.906 129 N HA 0.922 5.662 4.740 -0.000 0.000 0.327 129 N C 0.046 175.583 175.510 0.044 0.000 1.344 129 N CA 0.192 53.266 53.050 0.040 0.000 0.823 129 N CB 1.748 40.258 38.487 0.039 0.000 1.351 129 N HN 1.119 nan 8.380 nan 0.000 0.604 130 A N -0.071 122.799 122.820 0.083 0.000 2.475 130 A HA 0.819 5.139 4.320 -0.000 0.000 0.301 130 A C -1.523 176.189 177.584 0.214 0.000 1.059 130 A CA -0.432 51.689 52.037 0.141 0.000 0.710 130 A CB 0.797 19.901 19.000 0.175 0.000 1.288 130 A HN 0.591 nan 8.150 nan 0.000 0.408 131 L N -1.798 119.563 121.223 0.229 0.000 2.921 131 L HA 0.662 5.002 4.340 -0.000 0.000 0.261 131 L C -3.267 173.435 176.870 -0.280 0.000 0.984 131 L CA -1.705 53.160 54.840 0.042 0.000 0.951 131 L CB 0.442 42.481 42.059 -0.033 0.000 1.495 131 L HN 0.316 nan 8.230 nan 0.000 0.414 132 P HA 0.143 nan 4.420 nan 0.000 0.266 132 P C 0.987 178.194 177.300 -0.155 0.000 1.193 132 P CA 0.009 62.753 63.100 -0.593 0.000 0.770 132 P CB 0.610 32.024 31.700 -0.477 0.000 0.836 133 L N 2.661 123.809 121.223 -0.124 0.000 2.187 133 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 133 L C 2.352 179.184 176.870 -0.064 0.000 1.100 133 L CA 1.469 56.270 54.840 -0.064 0.000 0.765 133 L CB -0.162 41.861 42.059 -0.060 0.000 0.904 133 L HN 0.387 nan 8.230 nan 0.000 0.437 134 R N -0.875 119.573 120.500 -0.087 0.000 2.103 134 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 134 R C 1.812 177.972 176.300 -0.233 0.000 1.142 134 R CA 1.628 57.615 56.100 -0.189 0.000 0.960 134 R CB -0.354 29.789 30.300 -0.260 0.000 0.858 134 R HN 0.285 nan 8.270 nan 0.000 0.439 135 F N 0.473 120.347 119.950 -0.127 0.000 2.797 135 F HA 0.195 4.722 4.527 -0.000 0.000 0.302 135 F C 0.786 176.547 175.800 -0.066 0.000 1.130 135 F CA -0.115 57.832 58.000 -0.089 0.000 1.387 135 F CB 0.102 39.049 39.000 -0.088 0.000 1.107 135 F HN -0.144 nan 8.300 nan 0.000 0.577 136 I N 3.189 123.800 120.570 0.069 0.000 2.406 136 I HA 0.109 4.279 4.170 -0.000 0.000 0.293 136 I C -2.079 174.040 176.117 0.004 0.000 1.101 136 I CA -1.871 59.449 61.300 0.033 0.000 1.334 136 I CB -0.069 37.938 38.000 0.012 0.000 1.421 136 I HN -0.254 nan 8.210 nan 0.000 0.513 137 P HA -0.081 nan 4.420 nan 0.000 0.262 137 P C -0.027 177.268 177.300 -0.008 0.000 1.182 137 P CA -0.016 63.082 63.100 -0.003 0.000 0.761 137 P CB 0.442 32.147 31.700 0.009 0.000 0.795 138 V N 4.060 123.963 119.914 -0.019 0.000 2.694 138 V HA 0.253 4.373 4.120 -0.000 0.000 0.306 138 V C 1.433 177.523 176.094 -0.006 0.000 1.054 138 V CA 1.981 64.272 62.300 -0.015 0.000 1.161 138 V CB -0.323 31.487 31.823 -0.023 0.000 0.916 138 V HN 0.988 nan 8.190 nan 0.000 0.490 139 G N 3.614 112.414 108.800 -0.001 0.000 2.234 139 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 139 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 139 G C 0.365 175.271 174.900 0.010 0.000 0.997 139 G CA 0.222 45.324 45.100 0.004 0.000 0.623 139 G HN 1.118 nan 8.290 nan 0.000 0.514 140 T N 0.728 115.289 114.554 0.012 0.000 2.726 140 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 140 T C 0.758 175.473 174.700 0.025 0.000 1.013 140 T CA 0.412 62.523 62.100 0.019 0.000 0.996 140 T CB 1.733 70.613 68.868 0.020 0.000 1.016 140 T HN 1.441 nan 8.240 nan 0.000 0.529 141 V N -1.292 118.643 119.914 0.035 0.000 2.667 141 V HA 0.945 5.065 4.120 -0.000 0.000 0.308 141 V C -0.430 175.700 176.094 0.060 0.000 1.048 141 V CA -0.837 61.492 62.300 0.048 0.000 0.928 141 V CB 1.482 33.339 31.823 0.056 0.000 1.004 141 V HN 0.735 nan 8.190 nan 0.000 0.444 142 V N 4.207 124.162 119.914 0.069 0.000 3.023 142 V HA 0.635 4.755 4.120 -0.000 0.000 0.294 142 V C -1.116 175.020 176.094 0.071 0.000 1.324 142 V CA -0.201 62.124 62.300 0.041 0.000 0.979 142 V CB 2.078 33.893 31.823 -0.013 0.000 1.093 142 V HN 1.496 nan 8.190 nan 0.000 0.434 143 H N 3.698 122.775 119.070 0.013 0.000 2.995 143 H HA 0.800 5.356 4.556 -0.000 0.000 0.305 143 H C 0.429 175.750 175.328 -0.013 0.000 1.510 143 H CA -0.402 55.645 56.048 -0.002 0.000 1.376 143 H CB 1.516 31.271 29.762 -0.012 0.000 1.918 143 H HN 2.054 nan 8.280 nan 0.000 0.709 144 A N 0.306 123.165 122.820 0.064 0.000 2.261 144 A HA -0.115 4.205 4.320 -0.000 0.000 0.282 144 A C -0.255 177.291 177.584 -0.064 0.000 1.403 144 A CA 0.781 52.777 52.037 -0.068 0.000 0.753 144 A CB -2.458 16.476 19.000 -0.110 0.000 1.125 144 A HN 0.435 nan 8.150 nan 0.000 0.358 145 V N 1.885 121.794 119.914 -0.009 0.000 2.407 145 V HA 0.275 4.395 4.120 -0.000 0.000 0.278 145 V C 0.787 176.924 176.094 0.071 0.000 1.037 145 V CA -0.185 62.135 62.300 0.034 0.000 0.900 145 V CB 1.599 33.448 31.823 0.043 0.000 0.983 145 V HN 0.737 nan 8.190 nan 0.000 0.459 146 E N 2.862 123.134 120.200 0.120 0.000 2.324 146 E HA 0.099 4.449 4.350 -0.000 0.000 0.271 146 E C 0.518 177.201 176.600 0.138 0.000 1.028 146 E CA -0.483 56.014 56.400 0.161 0.000 0.890 146 E CB 1.140 30.987 29.700 0.245 0.000 1.004 146 E HN 0.596 nan 8.360 nan 0.000 0.431 147 L N 4.789 126.090 121.223 0.130 0.000 1.938 147 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 147 L C 0.312 177.266 176.870 0.139 0.000 1.085 147 L CA 1.753 56.668 54.840 0.125 0.000 0.760 147 L CB -0.133 41.987 42.059 0.101 0.000 0.888 147 L HN 0.601 nan 8.230 nan 0.000 0.433 148 E N 1.006 121.274 120.200 0.113 0.000 2.214 148 E HA 0.295 4.645 4.350 -0.000 0.000 0.274 148 E C -2.350 174.291 176.600 0.067 0.000 0.977 148 E CA -2.430 54.021 56.400 0.085 0.000 0.827 148 E CB 0.712 30.440 29.700 0.046 0.000 1.130 148 E HN 0.192 nan 8.360 nan 0.000 0.394 149 P HA -0.129 nan 4.420 nan 0.000 0.264 149 P C -0.271 177.008 177.300 -0.035 0.000 1.183 149 P CA 0.292 63.373 63.100 -0.030 0.000 0.763 149 P CB 0.508 32.147 31.700 -0.103 0.000 0.807 150 K N 0.891 121.228 120.400 -0.106 0.000 3.584 150 K HA -0.202 4.118 4.320 -0.000 0.000 0.300 150 K C 1.108 177.910 176.600 0.337 0.000 1.285 150 K CA 1.487 57.792 56.287 0.030 0.000 1.008 150 K CB -1.914 30.575 32.500 -0.019 0.000 1.271 150 K HN 0.559 nan 8.250 nan 0.000 0.447 151 K N 0.774 121.314 120.400 0.234 0.000 2.228 151 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 151 K C 0.892 177.638 176.600 0.244 0.000 1.051 151 K CA 0.933 57.339 56.287 0.199 0.000 0.960 151 K CB 0.290 32.865 32.500 0.125 0.000 0.743 151 K HN 0.449 nan 8.250 nan 0.000 0.458 152 G N 0.654 109.652 108.800 0.331 0.000 2.764 152 G HA2 0.131 4.091 3.960 -0.000 0.000 0.678 152 G HA3 0.131 4.091 3.960 -0.000 0.000 0.678 152 G C -0.976 174.091 174.900 0.278 0.000 1.341 152 G CA -0.647 44.644 45.100 0.317 0.000 0.836 152 G HN 0.232 nan 8.290 nan 0.000 0.632 153 A N 1.133 124.108 122.820 0.257 0.000 2.520 153 A HA 0.671 4.991 4.320 -0.000 0.000 0.245 153 A C 1.094 178.721 177.584 0.072 0.000 1.072 153 A CA 0.994 53.097 52.037 0.109 0.000 0.761 153 A CB 0.323 19.302 19.000 -0.033 0.000 1.004 153 A HN 0.921 nan 8.150 nan 0.000 0.499 154 K N 1.170 121.607 120.400 0.061 0.000 2.588 154 K HA 0.172 4.492 4.320 -0.000 0.000 0.216 154 K C -1.040 175.588 176.600 0.047 0.000 1.382 154 K CA -0.172 56.164 56.287 0.082 0.000 1.008 154 K CB 0.373 32.948 32.500 0.126 0.000 1.138 154 K HN 0.520 nan 8.250 nan 0.000 0.619 155 L N 1.425 122.668 121.223 0.034 0.000 2.275 155 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 155 L C -0.056 176.831 176.870 0.029 0.000 1.046 155 L CA -0.105 54.759 54.840 0.040 0.000 0.805 155 L CB 1.312 43.403 42.059 0.053 0.000 1.193 155 L HN 0.251 nan 8.230 nan 0.000 0.426 156 A N 3.828 126.670 122.820 0.037 0.000 2.165 156 A HA -0.169 4.150 4.320 -0.000 0.000 0.272 156 A C 0.733 178.341 177.584 0.039 0.000 1.398 156 A CA 0.690 52.755 52.037 0.046 0.000 0.726 156 A CB -1.304 17.738 19.000 0.069 0.000 1.179 156 A HN 0.825 nan 8.150 nan 0.000 0.327 157 R N -0.148 120.361 120.500 0.014 0.000 2.590 157 R HA 0.479 4.819 4.340 -0.000 0.000 0.410 157 R C 0.497 176.793 176.300 -0.007 0.000 1.010 157 R CA 0.402 56.496 56.100 -0.011 0.000 1.155 157 R CB 0.891 31.160 30.300 -0.051 0.000 1.455 157 R HN 1.265 nan 8.270 nan 0.000 0.567 158 A N 1.421 124.241 122.820 0.001 0.000 2.306 158 A HA 0.695 5.015 4.320 -0.000 0.000 0.314 158 A C 0.398 177.969 177.584 -0.022 0.000 1.164 158 A CA -0.541 51.494 52.037 -0.002 0.000 0.822 158 A CB 0.589 19.605 19.000 0.027 0.000 1.130 158 A HN 0.329 nan 8.150 nan 0.000 0.496 159 A N 1.506 124.299 122.820 -0.045 0.000 2.567 159 A HA 0.416 4.736 4.320 -0.000 0.000 0.263 159 A C 1.462 179.050 177.584 0.008 0.000 1.030 159 A CA 1.062 53.075 52.037 -0.041 0.000 0.833 159 A CB -1.276 17.678 19.000 -0.076 0.000 0.924 159 A HN 2.785 nan 8.150 nan 0.000 0.518 160 G N 2.686 111.474 108.800 -0.021 0.000 2.324 160 G HA2 0.073 4.033 3.960 -0.000 0.000 0.292 160 G HA3 0.073 4.033 3.960 -0.000 0.000 0.292 160 G C 0.248 175.148 174.900 0.000 0.000 1.079 160 G CA 0.951 46.045 45.100 -0.008 0.000 1.026 160 G HN 2.531 nan 8.290 nan 0.000 0.506 161 T N -3.466 111.079 114.554 -0.014 0.000 2.831 161 T HA 0.902 5.252 4.350 -0.000 0.000 0.287 161 T C -0.251 174.463 174.700 0.023 0.000 1.070 161 T CA 0.126 62.233 62.100 0.012 0.000 1.010 161 T CB 2.568 71.450 68.868 0.023 0.000 1.264 161 T HN 1.807 nan 8.240 nan 0.000 0.532 162 S N -1.243 114.487 115.700 0.049 0.000 2.688 162 S HA 0.633 5.103 4.470 -0.000 0.000 0.266 162 S C -2.008 172.630 174.600 0.064 0.000 1.061 162 S CA -0.333 57.915 58.200 0.079 0.000 0.844 162 S CB 0.547 63.797 63.200 0.083 0.000 1.103 162 S HN 1.706 nan 8.310 nan 0.000 0.471 163 A N 1.591 124.451 122.820 0.067 0.000 2.355 163 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 163 A C -0.530 177.080 177.584 0.042 0.000 1.094 163 A CA -0.468 51.599 52.037 0.050 0.000 0.764 163 A CB 1.601 20.631 19.000 0.049 0.000 1.230 163 A HN 0.750 nan 8.150 nan 0.000 0.448 164 Q N 0.471 120.292 119.800 0.034 0.000 2.212 164 Q HA 0.625 4.965 4.340 -0.000 0.000 0.238 164 Q C -1.434 174.579 176.000 0.022 0.000 0.955 164 Q CA -0.560 55.260 55.803 0.027 0.000 0.906 164 Q CB 1.006 29.757 28.738 0.023 0.000 1.215 164 Q HN 0.625 nan 8.270 nan 0.000 0.478 165 I N 2.551 123.131 120.570 0.016 0.000 2.390 165 I HA 0.117 4.287 4.170 -0.000 0.000 0.283 165 I C -0.201 175.919 176.117 0.004 0.000 1.016 165 I CA -0.034 61.272 61.300 0.010 0.000 1.151 165 I CB 1.622 39.624 38.000 0.004 0.000 1.293 165 I HN 0.569 nan 8.210 nan 0.000 0.458 166 Q N 3.999 123.801 119.800 0.005 0.000 2.282 166 Q HA 0.502 4.842 4.340 -0.000 0.000 0.205 166 Q C 0.515 176.511 176.000 -0.007 0.000 0.915 166 Q CA 0.266 56.069 55.803 -0.000 0.000 0.949 166 Q CB 0.290 29.029 28.738 0.002 0.000 1.035 166 Q HN 0.895 nan 8.270 nan 0.000 0.484 167 G N -0.251 108.543 108.800 -0.010 0.000 2.555 167 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 167 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 167 G C -1.150 173.737 174.900 -0.022 0.000 1.275 167 G CA -1.138 43.950 45.100 -0.019 0.000 0.871 167 G HN 0.171 nan 8.290 nan 0.000 0.603 168 R N 0.000 120.480 120.500 -0.034 0.000 2.608 168 R HA 0.850 5.190 4.340 -0.000 0.000 0.255 168 R C 0.252 176.533 176.300 -0.030 0.000 1.086 168 R CA -0.301 55.776 56.100 -0.039 0.000 1.125 168 R CB 1.012 31.272 30.300 -0.067 0.000 1.193 168 R HN 0.825 nan 8.270 nan 0.000 0.553 169 E N -0.144 120.043 120.200 -0.023 0.000 2.651 169 E HA 0.301 4.651 4.350 -0.000 0.000 0.360 169 E C -0.383 176.220 176.600 0.005 0.000 0.932 169 E CA 0.276 56.665 56.400 -0.018 0.000 0.761 169 E CB 0.192 29.877 29.700 -0.025 0.000 1.462 169 E HN 0.745 nan 8.360 nan 0.000 0.392 170 G N 4.252 113.046 108.800 -0.009 0.000 2.547 170 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.271 170 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.271 170 G C 0.391 175.287 174.900 -0.006 0.000 1.209 170 G CA 0.343 45.448 45.100 0.009 0.000 0.959 170 G HN 0.609 nan 8.290 nan 0.000 0.563 171 D N 0.003 120.424 120.400 0.035 0.000 2.371 171 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 171 D C 0.911 177.027 176.300 -0.306 0.000 0.986 171 D CA 1.023 54.960 54.000 -0.104 0.000 0.899 171 D CB -0.021 40.783 40.800 0.007 0.000 0.902 171 D HN 0.374 nan 8.370 nan 0.000 0.530 172 Y N -0.975 119.259 120.300 -0.109 0.000 2.596 172 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 172 Y C 0.067 175.906 175.900 -0.102 0.000 1.167 172 Y CA -1.109 56.934 58.100 -0.095 0.000 1.246 172 Y CB 1.838 40.277 38.460 -0.034 0.000 1.347 172 Y HN -0.349 nan 8.280 nan 0.000 0.515 173 V N 2.251 122.233 119.914 0.113 0.000 2.817 173 V HA 0.471 4.591 4.120 -0.000 0.000 0.303 173 V C -1.461 174.669 176.094 0.059 0.000 1.151 173 V CA -0.762 61.560 62.300 0.036 0.000 0.929 173 V CB 1.469 33.276 31.823 -0.027 0.000 1.030 173 V HN 0.563 nan 8.190 nan 0.000 0.427 174 I N 6.709 127.297 120.570 0.031 0.000 2.529 174 I HA 0.424 4.594 4.170 -0.000 0.000 0.284 174 I C 0.225 176.360 176.117 0.030 0.000 1.082 174 I CA 0.552 61.870 61.300 0.030 0.000 1.406 174 I CB 1.043 39.049 38.000 0.009 0.000 1.405 174 I HN 0.553 nan 8.210 nan 0.000 0.548 175 L N 5.346 126.593 121.223 0.040 0.000 2.279 175 L HA 0.631 4.971 4.340 -0.000 0.000 0.262 175 L C -0.242 176.649 176.870 0.035 0.000 1.019 175 L CA -1.245 53.618 54.840 0.039 0.000 0.823 175 L CB 1.884 43.973 42.059 0.051 0.000 1.358 175 L HN 0.455 nan 8.230 nan 0.000 0.432 176 R N 1.696 122.216 120.500 0.033 0.000 2.363 176 R HA 0.454 4.794 4.340 -0.000 0.000 0.297 176 R C -1.344 174.978 176.300 0.036 0.000 1.208 176 R CA -0.361 55.758 56.100 0.031 0.000 1.121 176 R CB 0.074 30.390 30.300 0.026 0.000 1.124 176 R HN 0.452 nan 8.270 nan 0.000 0.561 177 L N 5.988 127.234 121.223 0.038 0.000 2.485 177 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 177 L C -1.244 175.649 176.870 0.037 0.000 1.207 177 L CA -1.705 53.159 54.840 0.041 0.000 0.855 177 L CB 0.587 42.671 42.059 0.042 0.000 1.114 177 L HN 0.437 nan 8.230 nan 0.000 0.485 178 P HA -0.170 nan 4.420 nan 0.000 0.219 178 P C 1.416 178.735 177.300 0.032 0.000 1.144 178 P CA 1.118 64.240 63.100 0.035 0.000 0.806 178 P CB 0.261 31.983 31.700 0.038 0.000 0.771 179 S N -1.849 113.871 115.700 0.033 0.000 2.348 179 S HA 0.032 4.502 4.470 -0.000 0.000 0.221 179 S C 1.841 176.456 174.600 0.026 0.000 1.033 179 S CA 1.757 59.975 58.200 0.030 0.000 1.010 179 S CB -0.775 62.443 63.200 0.030 0.000 0.891 179 S HN 0.389 nan 8.310 nan 0.000 0.442 180 G N 0.135 108.951 108.800 0.026 0.000 2.935 180 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.213 180 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.213 180 G C -0.235 174.679 174.900 0.023 0.000 0.984 180 G CA -0.485 44.628 45.100 0.023 0.000 0.790 180 G HN 0.393 nan 8.290 nan 0.000 0.538 181 E N -0.109 120.106 120.200 0.026 0.000 2.442 181 E HA 0.401 4.751 4.350 -0.000 0.000 0.260 181 E C -0.140 176.477 176.600 0.028 0.000 1.148 181 E CA 0.426 56.843 56.400 0.027 0.000 0.976 181 E CB 0.539 30.258 29.700 0.032 0.000 0.967 181 E HN 0.274 nan 8.360 nan 0.000 0.454 182 L N 2.681 123.919 121.223 0.026 0.000 2.481 182 L HA 0.314 4.654 4.340 -0.000 0.000 0.255 182 L C -0.049 176.838 176.870 0.027 0.000 1.192 182 L CA -0.522 54.333 54.840 0.024 0.000 0.924 182 L CB 0.540 42.607 42.059 0.014 0.000 1.179 182 L HN 0.410 nan 8.230 nan 0.000 0.491 183 R N 0.590 121.117 120.500 0.045 0.000 2.674 183 R HA 0.611 4.951 4.340 -0.000 0.000 0.266 183 R C -0.763 175.578 176.300 0.068 0.000 1.016 183 R CA -0.933 55.205 56.100 0.062 0.000 1.062 183 R CB 1.547 31.902 30.300 0.093 0.000 1.142 183 R HN 0.167 nan 8.270 nan 0.000 0.517 184 K N 1.568 122.004 120.400 0.060 0.000 2.285 184 K HA 0.247 4.567 4.320 -0.000 0.000 0.286 184 K C -0.906 175.867 176.600 0.289 0.000 1.072 184 K CA -0.554 55.772 56.287 0.066 0.000 0.913 184 K CB 1.710 34.073 32.500 -0.227 0.000 1.067 184 K HN 0.285 nan 8.250 nan 0.000 0.479 185 V N 3.179 123.293 119.914 0.335 0.000 2.459 185 V HA 0.087 4.207 4.120 -0.000 0.000 0.295 185 V C 0.073 176.385 176.094 0.363 0.000 1.029 185 V CA -0.975 61.549 62.300 0.374 0.000 0.874 185 V CB 1.004 32.941 31.823 0.191 0.000 0.985 185 V HN 0.751 nan 8.190 nan 0.000 0.438 186 H N 2.965 122.111 119.070 0.126 0.000 2.998 186 H HA 0.180 4.736 4.556 -0.000 0.000 0.353 186 H C 1.309 176.493 175.328 -0.239 0.000 1.099 186 H CA 1.327 57.066 56.048 -0.515 0.000 1.393 186 H CB 1.272 30.705 29.762 -0.549 0.000 1.343 186 H HN 0.702 nan 8.280 nan 0.000 0.609 187 G N 2.312 110.502 108.800 -1.017 0.000 2.394 187 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 187 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 187 G C 0.950 175.635 174.900 -0.357 0.000 1.176 187 G CA 0.225 44.984 45.100 -0.568 0.000 0.786 187 G HN 0.690 nan 8.290 nan 0.000 0.533 188 E N 0.027 120.028 120.200 -0.330 0.000 2.520 188 E HA -0.012 4.338 4.350 -0.000 0.000 0.201 188 E C 0.164 176.745 176.600 -0.031 0.000 1.122 188 E CA 0.002 56.370 56.400 -0.053 0.000 0.896 188 E CB -0.489 29.285 29.700 0.124 0.000 0.891 188 E HN 0.222 nan 8.360 nan 0.000 0.533 189 C N 1.461 120.759 119.300 -0.003 0.000 2.394 189 C HA 0.248 4.708 4.460 -0.000 0.000 0.362 189 C C 0.623 175.622 174.990 0.014 0.000 1.268 189 C CA -0.898 58.148 59.018 0.047 0.000 1.828 189 C CB -1.235 26.562 27.740 0.095 0.000 2.442 189 C HN 0.214 nan 8.230 nan 0.000 0.549 190 Y N 1.554 121.878 120.300 0.042 0.000 2.357 190 Y HA 0.452 5.002 4.550 -0.000 0.000 0.340 190 Y C 0.722 176.675 175.900 0.089 0.000 1.260 190 Y CA 0.706 58.865 58.100 0.098 0.000 1.425 190 Y CB 0.574 39.178 38.460 0.240 0.000 1.326 190 Y HN 0.825 nan 8.280 nan 0.000 0.580 191 A N 0.964 123.902 122.820 0.197 0.000 2.577 191 A HA 0.470 4.790 4.320 -0.000 0.000 0.297 191 A C -1.033 176.550 177.584 -0.001 0.000 1.060 191 A CA -0.679 51.397 52.037 0.065 0.000 0.697 191 A CB 1.169 20.178 19.000 0.015 0.000 1.281 191 A HN 0.543 nan 8.150 nan 0.000 0.402 192 T N 1.394 115.851 114.554 -0.162 0.000 2.733 192 T HA 0.467 4.817 4.350 -0.000 0.000 0.294 192 T C -0.027 174.436 174.700 -0.395 0.000 0.956 192 T CA -0.109 61.836 62.100 -0.259 0.000 0.987 192 T CB 0.138 68.819 68.868 -0.313 0.000 0.920 192 T HN 1.675 nan 8.240 nan 0.000 0.470 193 V N 6.202 126.037 119.914 -0.131 0.000 2.763 193 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 193 V C 0.968 177.103 176.094 0.069 0.000 1.059 193 V CA 1.832 64.110 62.300 -0.036 0.000 1.138 193 V CB -0.007 31.826 31.823 0.015 0.000 0.940 193 V HN 1.453 nan 8.190 nan 0.000 0.489 194 G N 3.889 112.782 108.800 0.154 0.000 2.318 194 G HA2 0.487 4.447 3.960 -0.000 0.000 0.367 194 G HA3 0.487 4.447 3.960 -0.000 0.000 0.367 194 G C -0.589 174.496 174.900 0.309 0.000 1.260 194 G CA -0.215 45.020 45.100 0.225 0.000 1.055 194 G HN 1.975 nan 8.290 nan 0.000 0.484 195 A N -1.226 121.658 122.820 0.107 0.000 2.413 195 A HA 0.900 5.220 4.320 -0.000 0.000 0.307 195 A C 0.279 177.671 177.584 -0.320 0.000 1.087 195 A CA 0.049 52.062 52.037 -0.039 0.000 0.750 195 A CB 1.630 20.624 19.000 -0.010 0.000 1.296 195 A HN 1.974 nan 8.150 nan 0.000 0.423 196 V N 1.598 121.310 119.914 -0.336 0.000 3.032 196 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 196 V C 1.790 177.769 176.094 -0.191 0.000 1.097 196 V CA 0.866 62.958 62.300 -0.346 0.000 1.191 196 V CB 0.544 32.255 31.823 -0.186 0.000 0.964 196 V HN 1.222 nan 8.190 nan 0.000 0.494 197 G N 2.103 110.806 108.800 -0.161 0.000 2.611 197 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.147 197 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.147 197 G C 0.606 175.479 174.900 -0.044 0.000 1.798 197 G CA 0.250 45.297 45.100 -0.087 0.000 0.973 197 G HN 0.881 nan 8.290 nan 0.000 0.416 198 N N 1.415 120.104 118.700 -0.019 0.000 2.211 198 N HA 0.090 4.830 4.740 -0.000 0.000 0.283 198 N C 1.207 176.740 175.510 0.038 0.000 1.393 198 N CA 0.240 53.302 53.050 0.020 0.000 0.954 198 N CB 0.235 38.747 38.487 0.042 0.000 1.349 198 N HN 0.371 nan 8.380 nan 0.000 0.491 199 A N 3.468 126.309 122.820 0.035 0.000 2.095 199 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 199 A C 1.533 179.155 177.584 0.064 0.000 1.162 199 A CA 0.381 52.444 52.037 0.043 0.000 0.753 199 A CB 0.237 19.248 19.000 0.019 0.000 0.840 199 A HN 0.688 nan 8.150 nan 0.000 0.468 200 D N -0.696 119.738 120.400 0.057 0.000 2.378 200 D HA -0.133 4.507 4.640 -0.000 0.000 0.222 200 D C 1.397 177.735 176.300 0.064 0.000 0.980 200 D CA 1.026 55.053 54.000 0.044 0.000 0.907 200 D CB -0.214 40.601 40.800 0.025 0.000 0.899 200 D HN 0.713 nan 8.370 nan 0.000 0.527 201 H N 2.429 121.508 119.070 0.016 0.000 2.319 201 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 201 H C 1.867 177.212 175.328 0.028 0.000 1.097 201 H CA 2.308 58.373 56.048 0.029 0.000 1.285 201 H CB 0.076 29.858 29.762 0.034 0.000 1.368 201 H HN 0.141 nan 8.280 nan 0.000 0.495 202 K N -0.410 119.952 120.400 -0.064 0.000 2.519 202 K HA -0.081 4.239 4.320 -0.000 0.000 0.196 202 K C 0.305 176.838 176.600 -0.112 0.000 1.041 202 K CA 1.558 57.776 56.287 -0.114 0.000 0.954 202 K CB 0.033 32.531 32.500 -0.004 0.000 0.774 202 K HN 0.308 nan 8.250 nan 0.000 0.480 203 N N 1.008 119.653 118.700 -0.092 0.000 2.328 203 N HA 0.170 4.910 4.740 -0.000 0.000 0.247 203 N C -0.868 174.607 175.510 -0.058 0.000 1.165 203 N CA -0.494 52.522 53.050 -0.056 0.000 0.873 203 N CB 0.349 38.822 38.487 -0.023 0.000 1.125 203 N HN 0.283 nan 8.380 nan 0.000 0.513 204 I N -2.083 118.422 120.570 -0.108 0.000 2.532 204 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 204 I C -0.088 176.000 176.117 -0.048 0.000 1.014 204 I CA -1.139 60.121 61.300 -0.067 0.000 1.340 204 I CB 0.787 38.738 38.000 -0.082 0.000 1.422 204 I HN -0.302 nan 8.210 nan 0.000 0.528 205 V N 6.662 126.573 119.914 -0.006 0.000 2.313 205 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 205 V C 1.071 177.160 176.094 -0.008 0.000 1.017 205 V CA -0.548 61.752 62.300 0.000 0.000 0.823 205 V CB 0.636 32.488 31.823 0.048 0.000 1.010 205 V HN 0.855 nan 8.190 nan 0.000 0.443 206 L N 3.813 125.012 121.223 -0.040 0.000 1.915 206 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 206 L C 1.781 178.601 176.870 -0.084 0.000 1.084 206 L CA 2.279 57.078 54.840 -0.068 0.000 0.788 206 L CB -0.692 41.312 42.059 -0.092 0.000 0.892 206 L HN 0.935 nan 8.230 nan 0.000 0.434 207 G N -0.459 108.285 108.800 -0.093 0.000 2.709 207 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 207 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 207 G C -0.420 174.402 174.900 -0.131 0.000 1.215 207 G CA 0.007 45.057 45.100 -0.084 0.000 1.003 207 G HN 0.561 nan 8.290 nan 0.000 0.584 208 K N 1.115 121.435 120.400 -0.134 0.000 2.504 208 K HA 0.434 4.754 4.320 -0.000 0.000 0.278 208 K C 1.540 178.004 176.600 -0.228 0.000 1.025 208 K CA 1.029 57.224 56.287 -0.153 0.000 1.093 208 K CB 0.879 33.300 32.500 -0.131 0.000 0.873 208 K HN 1.670 nan 8.250 nan 0.000 0.483 209 A N 4.733 127.445 122.820 -0.180 0.000 1.971 209 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 209 A C 2.352 179.763 177.584 -0.289 0.000 1.182 209 A CA 2.220 54.144 52.037 -0.189 0.000 0.649 209 A CB -1.507 17.418 19.000 -0.125 0.000 0.818 209 A HN 1.062 nan 8.150 nan 0.000 0.458 210 G N -0.573 108.030 108.800 -0.328 0.000 2.597 210 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.222 210 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.222 210 G C 1.709 175.904 174.900 -1.175 0.000 1.135 210 G CA 1.366 46.158 45.100 -0.513 0.000 0.759 210 G HN 0.639 nan 8.290 nan 0.000 0.595 211 R N 0.136 119.874 120.500 -1.269 0.000 2.094 211 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 211 R C 3.107 179.084 176.300 -0.539 0.000 1.137 211 R CA 1.705 57.063 56.100 -1.237 0.000 0.943 211 R CB -0.593 29.325 30.300 -0.637 0.000 0.850 211 R HN 0.366 nan 8.270 nan 0.000 0.433 212 S N 0.366 115.872 115.700 -0.324 0.000 2.380 212 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 212 S C 1.831 176.393 174.600 -0.062 0.000 1.043 212 S CA 1.269 59.392 58.200 -0.128 0.000 1.038 212 S CB -0.199 62.941 63.200 -0.100 0.000 0.872 212 S HN 0.264 nan 8.310 nan 0.000 0.456 213 R N 0.311 120.736 120.500 -0.125 0.000 2.096 213 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 213 R C 1.936 178.359 176.300 0.205 0.000 1.127 213 R CA 0.978 57.093 56.100 0.026 0.000 0.968 213 R CB -0.745 29.570 30.300 0.025 0.000 0.861 213 R HN 0.534 nan 8.270 nan 0.000 0.440 214 W N 1.073 122.418 121.300 0.076 0.000 2.358 214 W HA -0.018 4.642 4.660 -0.000 0.000 0.303 214 W C 1.948 178.532 176.519 0.108 0.000 1.208 214 W CA 0.277 57.679 57.345 0.094 0.000 1.274 214 W CB -1.047 28.453 29.460 0.067 0.000 1.138 214 W HN 0.013 nan 8.180 nan 0.000 0.515 215 L N 0.473 121.875 121.223 0.298 0.000 2.622 215 L HA 0.119 4.459 4.340 -0.000 0.000 0.233 215 L C 1.768 178.747 176.870 0.181 0.000 1.156 215 L CA 1.002 55.973 54.840 0.219 0.000 0.866 215 L CB -1.198 40.960 42.059 0.165 0.000 0.980 215 L HN 0.273 nan 8.230 nan 0.000 0.448 216 G N 0.770 109.680 108.800 0.183 0.000 2.136 216 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 216 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 216 G C 0.210 175.189 174.900 0.132 0.000 0.989 216 G CA -0.335 44.857 45.100 0.154 0.000 0.682 216 G HN 0.442 nan 8.290 nan 0.000 0.522 217 R N 0.992 121.562 120.500 0.117 0.000 2.230 217 R HA 0.383 4.723 4.340 -0.000 0.000 0.337 217 R C 0.711 177.073 176.300 0.104 0.000 1.063 217 R CA -0.824 55.344 56.100 0.114 0.000 0.935 217 R CB 0.819 31.173 30.300 0.090 0.000 1.121 217 R HN 0.137 nan 8.270 nan 0.000 0.486 218 R N 2.751 123.337 120.500 0.144 0.000 2.827 218 R HA 0.129 4.469 4.340 -0.000 0.000 0.269 218 R C -1.924 174.429 176.300 0.088 0.000 1.048 218 R CA -1.634 54.549 56.100 0.139 0.000 1.173 218 R CB -0.227 30.199 30.300 0.210 0.000 1.070 218 R HN 0.439 nan 8.270 nan 0.000 0.498 219 P HA 0.023 nan 4.420 nan 0.000 0.267 219 P C -0.793 176.335 177.300 -0.286 0.000 1.205 219 P CA 0.285 63.343 63.100 -0.069 0.000 0.765 219 P CB 0.301 31.977 31.700 -0.041 0.000 0.828 220 H N 2.081 120.842 119.070 -0.516 0.000 2.597 220 H HA 0.341 4.897 4.556 -0.000 0.000 0.303 220 H C -0.436 174.464 175.328 -0.713 0.000 1.057 220 H CA -0.745 54.666 56.048 -1.061 0.000 1.261 220 H CB 0.799 30.164 29.762 -0.662 0.000 1.397 220 H HN 0.135 nan 8.280 nan 0.000 0.461 221 V N 7.289 126.759 119.914 -0.739 0.000 2.432 221 V HA 0.248 4.368 4.120 -0.000 0.000 0.271 221 V C 0.040 176.065 176.094 -0.115 0.000 1.046 221 V CA -0.520 61.633 62.300 -0.245 0.000 0.945 221 V CB 0.172 31.936 31.823 -0.099 0.000 0.992 221 V HN 0.872 nan 8.190 nan 0.000 0.471 222 R N 4.852 125.304 120.500 -0.081 0.000 2.638 222 R HA 0.090 4.430 4.340 -0.000 0.000 0.268 222 R C 1.555 177.756 176.300 -0.165 0.000 1.006 222 R CA 0.487 56.530 56.100 -0.094 0.000 1.088 222 R CB 0.167 30.398 30.300 -0.115 0.000 0.950 222 R HN 0.930 nan 8.270 nan 0.000 0.419 223 G N 1.749 110.380 108.800 -0.282 0.000 2.421 223 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 223 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 223 G C 1.446 176.141 174.900 -0.343 0.000 1.171 223 G CA 0.812 45.544 45.100 -0.614 0.000 0.775 223 G HN 0.697 nan 8.290 nan 0.000 0.543 224 A N 1.196 123.884 122.820 -0.221 0.000 1.948 224 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 224 A C 2.735 180.278 177.584 -0.068 0.000 1.177 224 A CA 2.340 54.321 52.037 -0.093 0.000 0.636 224 A CB -0.721 18.206 19.000 -0.121 0.000 0.815 224 A HN 0.928 nan 8.150 nan 0.000 0.449 225 A N -1.168 121.598 122.820 -0.090 0.000 2.172 225 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 225 A C 1.518 179.075 177.584 -0.046 0.000 1.154 225 A CA 0.972 52.972 52.037 -0.062 0.000 0.701 225 A CB -0.417 18.544 19.000 -0.066 0.000 0.789 225 A HN 0.605 nan 8.150 nan 0.000 0.465 226 M N -0.837 118.731 119.600 -0.052 0.000 2.066 226 M HA 0.223 4.703 4.480 -0.000 0.000 0.203 226 M C -0.109 176.189 176.300 -0.003 0.000 1.145 226 M CA -0.136 55.148 55.300 -0.027 0.000 1.084 226 M CB 0.045 32.629 32.600 -0.028 0.000 1.177 226 M HN 0.268 nan 8.290 nan 0.000 0.588 227 N N -0.169 118.536 118.700 0.007 0.000 2.402 227 N HA 0.334 5.074 4.740 -0.000 0.000 0.294 227 N C -2.161 173.359 175.510 0.017 0.000 1.203 227 N CA -1.466 51.589 53.050 0.009 0.000 0.838 227 N CB 1.158 39.645 38.487 -0.001 0.000 1.306 227 N HN 0.304 nan 8.380 nan 0.000 0.510 228 P HA -0.211 nan 4.420 nan 0.000 0.216 228 P C 1.194 178.484 177.300 -0.016 0.000 1.157 228 P CA 1.387 64.485 63.100 -0.003 0.000 0.880 228 P CB 0.063 31.757 31.700 -0.010 0.000 0.791 229 V N 1.151 121.055 119.914 -0.016 0.000 2.392 229 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 229 V C 2.115 178.188 176.094 -0.034 0.000 1.059 229 V CA 2.296 64.580 62.300 -0.026 0.000 1.051 229 V CB -1.341 30.470 31.823 -0.020 0.000 0.658 229 V HN 0.085 nan 8.190 nan 0.000 0.455 230 D N -2.081 118.310 120.400 -0.016 0.000 2.289 230 D HA 0.067 4.707 4.640 -0.000 0.000 0.207 230 D C 0.756 177.065 176.300 0.015 0.000 0.966 230 D CA 0.806 54.797 54.000 -0.015 0.000 0.868 230 D CB 0.209 41.007 40.800 -0.003 0.000 0.943 230 D HN 0.530 nan 8.370 nan 0.000 0.514 231 H N -2.169 116.833 119.070 -0.113 0.000 3.005 231 H HA 0.081 4.637 4.556 -0.000 0.000 0.311 231 H C -2.273 172.981 175.328 -0.124 0.000 1.366 231 H CA -0.816 55.150 56.048 -0.137 0.000 1.210 231 H CB 1.867 31.569 29.762 -0.100 0.000 1.894 231 H HN -0.353 nan 8.280 nan 0.000 0.520 232 P HA -0.051 nan 4.420 nan 0.000 0.214 232 P C 0.065 177.331 177.300 -0.057 0.000 1.162 232 P CA 1.374 64.308 63.100 -0.277 0.000 0.879 232 P CB 0.002 31.388 31.700 -0.524 0.000 0.786 233 H N -0.847 118.434 119.070 0.352 0.000 4.313 233 H HA 0.245 4.801 4.556 -0.000 0.000 0.194 233 H C 1.487 176.872 175.328 0.096 0.000 1.339 233 H CA 0.084 56.237 56.048 0.176 0.000 1.317 233 H CB -1.120 28.700 29.762 0.097 0.000 1.521 233 H HN 0.158 nan 8.280 nan 0.000 0.809 234 G N -0.445 108.439 108.800 0.141 0.000 3.277 234 G HA2 0.020 3.980 3.960 -0.000 0.000 0.243 234 G HA3 0.020 3.980 3.960 -0.000 0.000 0.243 234 G C 1.696 176.620 174.900 0.041 0.000 1.107 234 G CA 0.223 45.370 45.100 0.079 0.000 0.771 234 G HN 0.560 nan 8.290 nan 0.000 0.544 235 G N 1.397 110.223 108.800 0.043 0.000 2.491 235 G HA2 0.093 4.053 3.960 -0.000 0.000 0.218 235 G HA3 0.093 4.053 3.960 -0.000 0.000 0.218 235 G C 1.711 176.620 174.900 0.016 0.000 1.180 235 G CA 1.093 46.208 45.100 0.025 0.000 0.774 235 G HN 1.391 nan 8.290 nan 0.000 0.562 236 G N -0.454 108.356 108.800 0.016 0.000 2.219 236 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.271 236 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.271 236 G C 0.668 175.568 174.900 -0.001 0.000 0.991 236 G CA 0.853 45.955 45.100 0.003 0.000 0.685 236 G HN 0.534 nan 8.290 nan 0.000 0.531 237 E N 1.194 121.395 120.200 0.002 0.000 2.467 237 E HA 0.423 4.772 4.350 -0.000 0.000 0.321 237 E C 1.116 177.714 176.600 -0.003 0.000 1.388 237 E CA 0.729 57.128 56.400 -0.000 0.000 1.508 237 E CB -0.855 28.846 29.700 0.002 0.000 1.250 237 E HN 1.561 nan 8.360 nan 0.000 0.500 238 G N 4.097 112.893 108.800 -0.006 0.000 3.414 238 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.504 238 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.504 238 G C -0.129 174.765 174.900 -0.010 0.000 0.936 238 G CA -0.238 44.857 45.100 -0.008 0.000 0.748 238 G HN 0.468 nan 8.290 nan 0.000 0.408 239 R N -0.987 119.504 120.500 -0.015 0.000 2.137 239 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 239 R C 1.055 177.348 176.300 -0.013 0.000 0.736 239 R CA 1.437 57.526 56.100 -0.018 0.000 0.550 239 R CB -1.476 28.812 30.300 -0.020 0.000 1.568 239 R HN 1.948 nan 8.270 nan 0.000 0.549 240 A N 4.113 126.928 122.820 -0.008 0.000 2.304 240 A HA 0.677 4.997 4.320 -0.000 0.000 0.301 240 A C -1.240 176.346 177.584 0.004 0.000 1.132 240 A CA -1.091 50.947 52.037 0.003 0.000 0.819 240 A CB 0.573 19.581 19.000 0.013 0.000 1.094 240 A HN 0.387 nan 8.150 nan 0.000 0.492 241 P HA 0.446 nan 4.420 nan 0.000 0.279 241 P C -0.934 176.398 177.300 0.053 0.000 1.276 241 P CA -0.724 62.385 63.100 0.016 0.000 0.801 241 P CB 0.477 32.186 31.700 0.015 0.000 1.127 242 R N 0.103 120.646 120.500 0.071 0.000 2.446 242 R HA 0.241 4.581 4.340 -0.000 0.000 0.325 242 R C 1.756 178.137 176.300 0.135 0.000 0.997 242 R CA 0.759 56.972 56.100 0.187 0.000 1.010 242 R CB -1.236 29.174 30.300 0.184 0.000 0.946 242 R HN 0.721 nan 8.270 nan 0.000 0.422 243 G N 2.118 110.994 108.800 0.127 0.000 2.672 243 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 243 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 243 G C -0.112 174.807 174.900 0.033 0.000 1.238 243 G CA 1.257 46.387 45.100 0.049 0.000 0.791 243 G HN 0.530 nan 8.290 nan 0.000 0.606 244 R N -0.647 119.861 120.500 0.013 0.000 6.822 244 R HA 0.188 4.528 4.340 -0.000 0.000 0.254 244 R C -2.931 173.353 176.300 -0.026 0.000 0.870 244 R CA -0.510 55.596 56.100 0.010 0.000 1.744 244 R CB -0.083 30.222 30.300 0.008 0.000 1.170 244 R HN 0.402 nan 8.270 nan 0.000 0.829 245 P HA 0.676 nan 4.420 nan 0.000 0.309 245 P C -2.748 174.597 177.300 0.076 0.000 1.302 245 P CA -1.913 61.211 63.100 0.041 0.000 0.835 245 P CB 0.577 32.303 31.700 0.043 0.000 1.324 246 P HA 0.223 nan 4.420 nan 0.000 0.253 246 P C -0.743 176.650 177.300 0.155 0.000 1.170 246 P CA 0.898 64.144 63.100 0.244 0.000 0.806 246 P CB -0.536 31.260 31.700 0.159 0.000 0.775 247 A N 3.059 125.944 122.820 0.109 0.000 2.485 247 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 247 A C -0.065 177.438 177.584 -0.135 0.000 1.147 247 A CA -0.467 51.525 52.037 -0.076 0.000 0.750 247 A CB 1.278 20.152 19.000 -0.209 0.000 1.331 247 A HN 0.420 nan 8.150 nan 0.000 0.419 248 S N 0.094 115.505 115.700 -0.482 0.000 2.646 248 S HA 0.540 5.010 4.470 -0.000 0.000 0.276 248 S C -2.152 172.105 174.600 -0.572 0.000 1.222 248 S CA -1.097 56.726 58.200 -0.628 0.000 1.014 248 S CB 1.054 63.181 63.200 -1.788 0.000 0.991 248 S HN 0.318 nan 8.310 nan 0.000 0.533 249 P HA -0.072 nan 4.420 nan 0.000 0.222 249 P C 0.569 177.399 177.300 -0.783 0.000 1.142 249 P CA 1.262 63.893 63.100 -0.781 0.000 0.788 249 P CB 0.001 31.168 31.700 -0.889 0.000 0.767 250 W N -2.142 118.936 121.300 -0.369 0.000 2.996 250 W HA 0.365 5.025 4.660 -0.000 0.000 0.270 250 W C 1.236 177.644 176.519 -0.186 0.000 1.280 250 W CA 0.813 58.045 57.345 -0.188 0.000 1.549 250 W CB -0.016 29.470 29.460 0.043 0.000 1.079 250 W HN 0.127 nan 8.180 nan 0.000 0.629 251 G N -0.457 108.238 108.800 -0.174 0.000 2.260 251 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.179 251 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.179 251 G C -0.150 174.750 174.900 0.000 0.000 1.002 251 G CA -0.352 44.692 45.100 -0.094 0.000 0.677 251 G HN 0.130 nan 8.290 nan 0.000 0.486 252 W N 1.743 123.099 121.300 0.092 0.000 2.449 252 W HA 0.777 5.437 4.660 -0.000 0.000 0.331 252 W C 0.071 176.636 176.519 0.077 0.000 1.119 252 W CA -1.209 56.180 57.345 0.074 0.000 1.240 252 W CB 0.302 29.808 29.460 0.077 0.000 1.251 252 W HN 0.134 nan 8.180 nan 0.000 0.576 253 Q N 1.140 121.146 119.800 0.343 0.000 2.373 253 Q HA 0.116 4.456 4.340 -0.000 0.000 0.255 253 Q C 0.358 176.610 176.000 0.421 0.000 0.980 253 Q CA 0.364 56.314 55.803 0.245 0.000 0.882 253 Q CB 1.224 30.066 28.738 0.173 0.000 1.249 253 Q HN 0.562 nan 8.270 nan 0.000 0.438 254 T N -0.188 114.541 114.554 0.293 0.000 3.275 254 T HA 0.100 4.450 4.350 -0.000 0.000 0.298 254 T C 0.666 175.500 174.700 0.223 0.000 0.988 254 T CA -0.285 62.033 62.100 0.364 0.000 0.936 254 T CB 0.193 69.263 68.868 0.338 0.000 1.159 254 T HN 0.630 nan 8.240 nan 0.000 0.519 255 K N 0.048 120.549 120.400 0.169 0.000 2.444 255 K HA 0.451 4.771 4.320 -0.000 0.000 0.193 255 K C 1.150 177.811 176.600 0.102 0.000 1.024 255 K CA 0.479 56.837 56.287 0.119 0.000 1.077 255 K CB 0.405 32.964 32.500 0.097 0.000 0.833 255 K HN 0.212 nan 8.250 nan 0.000 0.517 256 G N 1.466 110.336 108.800 0.116 0.000 3.298 256 G HA2 0.001 3.961 3.960 -0.000 0.000 0.226 256 G HA3 0.001 3.961 3.960 -0.000 0.000 0.226 256 G C -1.012 173.935 174.900 0.078 0.000 1.138 256 G CA -0.763 44.388 45.100 0.086 0.000 1.136 256 G HN 0.170 nan 8.290 nan 0.000 0.618 257 L N 1.615 122.898 121.223 0.101 0.000 2.261 257 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 257 L C 0.518 177.405 176.870 0.029 0.000 1.059 257 L CA -0.674 54.211 54.840 0.076 0.000 0.816 257 L CB 0.507 42.636 42.059 0.118 0.000 1.191 257 L HN 0.019 nan 8.230 nan 0.000 0.431 258 K N 2.908 123.315 120.400 0.012 0.000 2.416 258 K HA 0.084 4.404 4.320 -0.000 0.000 0.283 258 K C -0.135 176.438 176.600 -0.045 0.000 1.037 258 K CA 0.203 56.482 56.287 -0.013 0.000 0.995 258 K CB 0.741 33.238 32.500 -0.006 0.000 0.938 258 K HN 0.481 nan 8.250 nan 0.000 0.475 259 T N 4.431 118.938 114.554 -0.078 0.000 2.864 259 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 259 T C -1.221 173.421 174.700 -0.096 0.000 1.011 259 T CA -0.780 61.250 62.100 -0.117 0.000 0.975 259 T CB 0.273 69.011 68.868 -0.215 0.000 0.962 259 T HN 0.737 nan 8.240 nan 0.000 0.448 260 R N 4.490 124.945 120.500 -0.075 0.000 3.958 260 R HA 0.102 4.442 4.340 -0.000 0.000 0.304 260 R C -0.916 175.356 176.300 -0.047 0.000 1.016 260 R CA -0.605 55.459 56.100 -0.060 0.000 1.222 260 R CB 0.505 30.779 30.300 -0.044 0.000 1.304 260 R HN 0.809 nan 8.270 nan 0.000 0.462 261 K N 4.973 125.344 120.400 -0.049 0.000 2.320 261 K HA -0.064 4.256 4.320 -0.000 0.000 0.273 261 K C 0.306 176.889 176.600 -0.028 0.000 1.146 261 K CA 0.174 56.438 56.287 -0.038 0.000 1.144 261 K CB 0.487 32.963 32.500 -0.040 0.000 0.878 261 K HN 0.566 nan 8.250 nan 0.000 0.458 262 R N 2.232 122.719 120.500 -0.022 0.000 2.117 262 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 262 R C 1.331 177.625 176.300 -0.011 0.000 1.143 262 R CA 2.013 58.104 56.100 -0.014 0.000 0.968 262 R CB -0.430 29.864 30.300 -0.010 0.000 0.863 262 R HN 0.707 nan 8.270 nan 0.000 0.444 263 R N 1.864 122.356 120.500 -0.013 0.000 3.385 263 R HA 0.105 4.445 4.340 -0.000 0.000 0.236 263 R C -0.186 176.104 176.300 -0.018 0.000 1.663 263 R CA 0.118 56.212 56.100 -0.012 0.000 1.444 263 R CB -0.144 30.150 30.300 -0.011 0.000 1.218 263 R HN -0.015 nan 8.270 nan 0.000 0.575 264 K N 1.875 122.263 120.400 -0.021 0.000 2.172 264 K HA 0.196 4.516 4.320 -0.000 0.000 0.276 264 K C -1.510 175.067 176.600 -0.040 0.000 1.013 264 K CA -2.349 53.918 56.287 -0.034 0.000 0.913 264 K CB 1.148 33.626 32.500 -0.037 0.000 1.055 264 K HN -0.114 nan 8.250 nan 0.000 0.461 265 P HA -0.178 nan 4.420 nan 0.000 0.216 265 P C 0.744 177.952 177.300 -0.155 0.000 1.153 265 P CA 1.407 64.442 63.100 -0.109 0.000 0.858 265 P CB 0.191 31.794 31.700 -0.161 0.000 0.789 266 S N -0.046 115.559 115.700 -0.158 0.000 2.419 266 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 266 S C 2.195 176.803 174.600 0.013 0.000 1.019 266 S CA 1.331 59.453 58.200 -0.131 0.000 0.982 266 S CB -1.035 62.115 63.200 -0.084 0.000 0.789 266 S HN 0.267 nan 8.310 nan 0.000 0.490 267 S N 1.741 117.449 115.700 0.013 0.000 2.420 267 S HA -0.186 4.284 4.470 -0.000 0.000 0.237 267 S C 1.679 176.326 174.600 0.079 0.000 1.023 267 S CA 1.435 59.658 58.200 0.037 0.000 0.991 267 S CB -0.109 63.102 63.200 0.017 0.000 0.792 267 S HN 0.690 nan 8.310 nan 0.000 0.488 268 R N -1.101 119.489 120.500 0.150 0.000 2.468 268 R HA 0.329 4.669 4.340 -0.000 0.000 0.280 268 R C 0.153 176.590 176.300 0.228 0.000 0.963 268 R CA 0.276 56.474 56.100 0.163 0.000 1.083 268 R CB -0.579 29.806 30.300 0.142 0.000 1.200 268 R HN 0.294 nan 8.270 nan 0.000 0.541 269 F N 0.995 120.901 119.950 -0.074 0.000 2.668 269 F HA 0.410 4.937 4.527 -0.000 0.000 0.301 269 F C -0.174 175.585 175.800 -0.069 0.000 1.106 269 F CA -1.615 56.321 58.000 -0.107 0.000 1.289 269 F CB 0.384 39.315 39.000 -0.115 0.000 1.006 269 F HN 0.061 nan 8.300 nan 0.000 0.535 270 I N -2.034 118.590 120.570 0.090 0.000 2.969 270 I HA 0.737 4.907 4.170 -0.000 0.000 0.307 270 I C -1.192 174.936 176.117 0.018 0.000 1.149 270 I CA -1.639 59.693 61.300 0.053 0.000 1.008 270 I CB 2.169 40.206 38.000 0.061 0.000 1.232 270 I HN -0.163 nan 8.210 nan 0.000 0.435 271 I N 3.640 124.218 120.570 0.014 0.000 2.548 271 I HA 0.873 5.043 4.170 -0.000 0.000 0.287 271 I C 0.237 176.360 176.117 0.010 0.000 1.103 271 I CA 0.034 61.337 61.300 0.005 0.000 1.049 271 I CB 1.261 39.258 38.000 -0.006 0.000 1.232 271 I HN 1.290 nan 8.210 nan 0.000 0.429 272 A N 0.000 122.826 122.820 0.010 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 272 A CA 0.000 52.044 52.037 0.011 0.000 0.836 272 A CB 0.000 19.006 19.000 0.010 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486