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 3kir_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 -0.041 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 3 V N 1.280 121.154 119.914 -0.067 0.000 3.284 3 V HA -0.126 3.994 4.120 0.000 0.000 0.470 3 V C -0.196 175.843 176.094 -0.092 0.000 0.682 3 V CA 0.789 63.045 62.300 -0.074 0.000 2.009 3 V CB -1.370 30.433 31.823 -0.032 0.000 2.467 3 V HN 0.742 nan 8.190 nan 0.000 0.498 4 K N 3.855 124.170 120.400 -0.141 0.000 2.237 4 K HA 0.608 4.928 4.320 0.000 0.000 0.270 4 K C -0.027 176.442 176.600 -0.218 0.000 1.015 4 K CA -0.402 55.753 56.287 -0.219 0.000 0.949 4 K CB 1.244 33.557 32.500 -0.312 0.000 0.976 4 K HN 0.608 nan 8.250 nan 0.000 0.472 5 K N 1.489 121.726 120.400 -0.271 0.000 2.352 5 K HA 0.518 4.838 4.320 0.000 0.000 0.240 5 K C -1.316 175.102 176.600 -0.303 0.000 1.017 5 K CA -0.753 55.461 56.287 -0.122 0.000 0.851 5 K CB 0.856 33.340 32.500 -0.027 0.000 1.261 5 K HN 0.281 nan 8.250 nan 0.000 0.451 6 F N 0.997 120.964 119.950 0.028 0.000 2.551 6 F HA 0.424 4.951 4.527 0.000 0.000 0.316 6 F C 0.006 175.837 175.800 0.053 0.000 1.089 6 F CA -0.910 57.131 58.000 0.068 0.000 0.915 6 F CB 1.651 40.678 39.000 0.044 0.000 1.186 6 F HN 0.237 nan 8.300 nan 0.000 0.456 7 K N 3.312 123.908 120.400 0.327 0.000 2.355 7 K HA 0.152 4.472 4.320 0.000 0.000 0.270 7 K C -2.132 174.587 176.600 0.198 0.000 1.003 7 K CA -1.354 55.068 56.287 0.225 0.000 0.957 7 K CB 0.369 33.004 32.500 0.226 0.000 0.939 7 K HN 0.258 nan 8.250 nan 0.000 0.482 8 P HA -0.046 nan 4.420 nan 0.000 0.231 8 P C -0.732 176.547 177.300 -0.035 0.000 1.756 8 P CA 0.101 63.143 63.100 -0.097 0.000 0.990 8 P CB -0.570 31.047 31.700 -0.139 0.000 1.973 9 Y N -0.545 119.744 120.300 -0.019 0.000 2.465 9 Y HA 0.436 4.986 4.550 0.000 0.000 0.311 9 Y C 0.481 176.362 175.900 -0.031 0.000 1.204 9 Y CA -0.741 57.350 58.100 -0.015 0.000 1.272 9 Y CB -0.521 37.945 38.460 0.010 0.000 1.083 9 Y HN 0.142 nan 8.280 nan 0.000 0.508 10 T N 0.117 114.538 114.554 -0.222 0.000 3.230 10 T HA 0.247 4.597 4.350 0.000 0.000 0.390 10 T C -3.248 171.303 174.700 -0.248 0.000 1.761 10 T CA -1.261 60.718 62.100 -0.201 0.000 1.129 10 T CB 1.445 70.168 68.868 -0.241 0.000 1.583 10 T HN -0.064 nan 8.240 nan 0.000 0.480 11 P HA 0.170 nan 4.420 nan 0.000 0.285 11 P C 0.912 178.085 177.300 -0.213 0.000 1.282 11 P CA 1.388 64.371 63.100 -0.194 0.000 0.778 11 P CB 0.132 31.764 31.700 -0.115 0.000 1.222 12 S N -2.323 113.277 115.700 -0.167 0.000 2.370 12 S HA -0.320 4.150 4.470 0.000 0.000 0.233 12 S C 1.310 175.788 174.600 -0.204 0.000 1.258 12 S CA 1.781 59.906 58.200 -0.125 0.000 1.695 12 S CB -2.084 61.043 63.200 -0.122 0.000 2.249 12 S HN 0.686 nan 8.310 nan 0.000 0.639 13 R N 1.713 122.024 120.500 -0.315 0.000 2.466 13 R HA 0.349 4.689 4.340 0.000 0.000 0.279 13 R C 1.990 178.080 176.300 -0.350 0.000 0.976 13 R CA 0.327 56.175 56.100 -0.421 0.000 1.081 13 R CB 0.082 29.995 30.300 -0.645 0.000 1.215 13 R HN 0.701 nan 8.270 nan 0.000 0.546 14 R N -0.923 119.339 120.500 -0.397 0.000 2.265 14 R HA 0.094 4.434 4.340 0.000 0.000 0.194 14 R C 0.263 176.256 176.300 -0.512 0.000 0.931 14 R CA 0.799 56.595 56.100 -0.507 0.000 1.032 14 R CB 0.272 30.113 30.300 -0.765 0.000 0.980 14 R HN 0.221 nan 8.270 nan 0.000 0.497 15 F N -0.292 119.635 119.950 -0.038 0.000 2.789 15 F HA 0.321 4.848 4.527 0.000 0.000 0.320 15 F C 0.898 176.698 175.800 0.001 0.000 1.079 15 F CA -0.893 57.097 58.000 -0.016 0.000 1.205 15 F CB 0.402 39.379 39.000 -0.038 0.000 1.046 15 F HN -0.095 nan 8.300 nan 0.000 0.586 16 M N 2.614 122.282 119.600 0.113 0.000 2.260 16 M HA 0.089 4.569 4.480 0.000 0.000 0.348 16 M C -0.062 176.375 176.300 0.229 0.000 1.342 16 M CA 0.747 56.085 55.300 0.063 0.000 1.040 16 M CB 0.382 32.886 32.600 -0.160 0.000 1.810 16 M HN 0.171 nan 8.290 nan 0.000 0.453 17 T N 2.714 117.393 114.554 0.209 0.000 2.912 17 T HA 0.747 5.097 4.350 0.000 0.000 0.299 17 T C -0.684 174.135 174.700 0.198 0.000 1.052 17 T CA -0.996 61.245 62.100 0.235 0.000 0.996 17 T CB 1.556 70.494 68.868 0.117 0.000 1.070 17 T HN 0.463 nan 8.240 nan 0.000 0.465 18 V N 1.280 121.296 119.914 0.170 0.000 3.019 18 V HA 0.882 5.002 4.120 0.000 0.000 0.317 18 V C 0.927 176.944 176.094 -0.128 0.000 1.094 18 V CA -1.256 61.084 62.300 0.068 0.000 1.000 18 V CB 1.630 33.529 31.823 0.126 0.000 1.060 18 V HN 1.348 nan 8.190 nan 0.000 0.443 19 A N 0.584 123.230 122.820 -0.290 0.000 2.366 19 A HA 0.285 4.605 4.320 0.000 0.000 0.249 19 A C 0.161 177.341 177.584 -0.674 0.000 1.084 19 A CA -0.053 51.735 52.037 -0.415 0.000 0.794 19 A CB 0.060 18.865 19.000 -0.326 0.000 1.034 19 A HN 0.896 nan 8.150 nan 0.000 0.491 20 D N 1.470 121.655 120.400 -0.358 0.000 2.411 20 D HA 0.190 4.830 4.640 0.000 0.000 0.225 20 D C -0.396 175.839 176.300 -0.109 0.000 1.156 20 D CA -0.051 53.812 54.000 -0.229 0.000 0.874 20 D CB -0.049 40.697 40.800 -0.089 0.000 1.034 20 D HN 0.451 nan 8.370 nan 0.000 0.502 21 F N 1.949 121.922 119.950 0.038 0.000 2.695 21 F HA -0.061 4.466 4.527 0.000 0.000 0.301 21 F C 2.432 178.247 175.800 0.025 0.000 1.182 21 F CA -0.512 57.513 58.000 0.041 0.000 1.412 21 F CB 0.181 39.197 39.000 0.027 0.000 1.056 21 F HN 0.319 nan 8.300 nan 0.000 0.522 22 S N -0.835 114.965 115.700 0.166 0.000 2.387 22 S HA -0.154 4.316 4.470 0.000 0.000 0.226 22 S C 1.859 176.515 174.600 0.094 0.000 1.026 22 S CA 0.592 58.853 58.200 0.102 0.000 0.972 22 S CB -0.163 63.070 63.200 0.056 0.000 0.814 22 S HN 0.286 nan 8.310 nan 0.000 0.477 23 E N 2.412 122.674 120.200 0.103 0.000 2.055 23 E HA -0.182 4.168 4.350 0.000 0.000 0.209 23 E C 2.230 178.874 176.600 0.073 0.000 1.036 23 E CA 1.611 58.060 56.400 0.080 0.000 0.849 23 E CB -0.854 28.900 29.700 0.090 0.000 0.767 23 E HN 0.683 nan 8.360 nan 0.000 0.461 24 I N 0.751 121.382 120.570 0.103 0.000 2.036 24 I HA -0.209 3.962 4.170 0.000 0.000 0.231 24 I C 0.625 176.766 176.117 0.040 0.000 1.044 24 I CA 1.624 62.961 61.300 0.062 0.000 1.315 24 I CB -1.557 36.479 38.000 0.060 0.000 1.051 24 I HN 0.129 nan 8.210 nan 0.000 0.391 25 T N 1.139 115.718 114.554 0.041 0.000 0.544 25 T HA -0.260 4.090 4.350 0.000 0.000 0.774 25 T C 0.192 174.901 174.700 0.015 0.000 0.992 25 T CA 1.393 63.509 62.100 0.026 0.000 4.076 25 T CB -0.626 68.263 68.868 0.036 0.000 2.302 25 T HN 0.699 nan 8.240 nan 0.000 0.398 26 K N 0.837 121.243 120.400 0.012 0.000 5.163 26 K HA -0.010 4.310 4.320 0.000 0.000 0.320 26 K C 0.041 176.647 176.600 0.011 0.000 0.822 26 K CA 1.865 58.159 56.287 0.011 0.000 0.981 26 K CB -1.362 31.146 32.500 0.012 0.000 1.877 26 K HN 1.211 nan 8.250 nan 0.000 0.400 27 T N -0.078 114.480 114.554 0.007 0.000 1.169 27 T HA 0.007 4.357 4.350 0.000 0.000 0.720 27 T C 0.060 174.757 174.700 -0.006 0.000 0.973 27 T CA 0.352 62.459 62.100 0.011 0.000 3.786 27 T CB -0.306 68.579 68.868 0.027 0.000 2.173 27 T HN 0.492 nan 8.240 nan 0.000 0.421 28 E N 3.168 123.358 120.200 -0.017 0.000 2.288 28 E HA 0.281 4.631 4.350 0.000 0.000 0.200 28 E C -2.008 174.575 176.600 -0.028 0.000 0.880 28 E CA 0.037 56.407 56.400 -0.050 0.000 0.971 28 E CB -0.090 29.563 29.700 -0.078 0.000 0.954 28 E HN 0.582 nan 8.360 nan 0.000 0.489 29 P HA 0.124 nan 4.420 nan 0.000 0.281 29 P C -0.219 177.106 177.300 0.040 0.000 1.252 29 P CA 0.041 63.146 63.100 0.008 0.000 0.778 29 P CB 1.216 32.919 31.700 0.007 0.000 0.895 30 E N 1.966 122.199 120.200 0.055 0.000 2.569 30 E HA 0.005 4.355 4.350 0.000 0.000 0.258 30 E C 0.061 176.729 176.600 0.114 0.000 1.390 30 E CA -0.011 56.456 56.400 0.113 0.000 1.049 30 E CB 0.223 29.986 29.700 0.106 0.000 1.009 30 E HN 0.278 nan 8.360 nan 0.000 0.580 31 K N 0.857 121.349 120.400 0.154 0.000 2.183 31 K HA 0.054 4.374 4.320 0.000 0.000 0.272 31 K C 0.810 177.422 176.600 0.020 0.000 1.113 31 K CA 0.126 56.436 56.287 0.038 0.000 0.949 31 K CB -0.088 32.343 32.500 -0.115 0.000 1.365 31 K HN 0.366 nan 8.250 nan 0.000 0.420 32 S N 3.895 119.609 115.700 0.023 0.000 2.461 32 S HA -0.197 4.273 4.470 0.000 0.000 0.249 32 S C 1.304 175.906 174.600 0.003 0.000 1.012 32 S CA 1.320 59.531 58.200 0.018 0.000 0.982 32 S CB -0.185 63.023 63.200 0.013 0.000 0.764 32 S HN 0.681 nan 8.310 nan 0.000 0.506 33 L N 0.742 121.954 121.223 -0.019 0.000 1.946 33 L HA 0.012 4.352 4.340 0.000 0.000 0.213 33 L C 2.262 179.109 176.870 -0.039 0.000 1.149 33 L CA 1.517 56.336 54.840 -0.035 0.000 0.910 33 L CB -0.785 41.240 42.059 -0.057 0.000 0.939 33 L HN 0.321 nan 8.230 nan 0.000 0.501 34 V N -1.238 118.625 119.914 -0.084 0.000 2.250 34 V HA -0.313 3.807 4.120 0.000 0.000 0.240 34 V C 2.448 178.540 176.094 -0.004 0.000 1.025 34 V CA 1.858 64.112 62.300 -0.078 0.000 0.999 34 V CB -1.372 30.338 31.823 -0.189 0.000 0.646 34 V HN 0.696 nan 8.190 nan 0.000 0.470 35 K N 1.626 122.043 120.400 0.028 0.000 2.032 35 K HA -0.223 4.097 4.320 0.000 0.000 0.225 35 K C -1.173 175.492 176.600 0.108 0.000 0.881 35 K CA 2.822 59.189 56.287 0.134 0.000 1.002 35 K CB -2.699 29.942 32.500 0.235 0.000 0.748 35 K HN 0.748 nan 8.250 nan 0.000 0.569 36 P HA -0.168 nan 4.420 nan 0.000 0.207 36 P C -0.485 176.872 177.300 0.094 0.000 0.945 36 P CA 0.968 64.115 63.100 0.078 0.000 1.033 36 P CB -0.452 31.278 31.700 0.050 0.000 1.023 37 L N 3.196 124.501 121.223 0.137 0.000 2.441 37 L HA 0.290 4.630 4.340 0.000 0.000 0.270 37 L C 0.731 177.673 176.870 0.120 0.000 0.973 37 L CA -1.011 53.911 54.840 0.137 0.000 0.842 37 L CB 2.400 44.592 42.059 0.221 0.000 1.239 37 L HN 0.284 nan 8.230 nan 0.000 0.406 38 K N 4.931 125.371 120.400 0.067 0.000 2.466 38 K HA -0.012 4.308 4.320 0.000 0.000 0.278 38 K C -0.361 176.264 176.600 0.041 0.000 1.048 38 K CA 0.318 56.636 56.287 0.052 0.000 1.088 38 K CB 0.657 33.175 32.500 0.029 0.000 0.884 38 K HN 0.519 nan 8.250 nan 0.000 0.478 39 K N 3.592 124.028 120.400 0.059 0.000 2.159 39 K HA 0.168 4.488 4.320 0.000 0.000 0.266 39 K C -1.037 175.576 176.600 0.020 0.000 0.975 39 K CA -0.577 55.728 56.287 0.030 0.000 0.865 39 K CB 1.300 33.859 32.500 0.098 0.000 1.087 39 K HN 0.557 nan 8.250 nan 0.000 0.446 40 T N 2.582 117.132 114.554 -0.007 0.000 2.817 40 T HA 0.248 4.598 4.350 0.000 0.000 0.293 40 T C 0.638 175.348 174.700 0.017 0.000 0.964 40 T CA -0.634 61.468 62.100 0.003 0.000 1.085 40 T CB 1.527 70.388 68.868 -0.011 0.000 0.921 40 T HN 0.782 nan 8.240 nan 0.000 0.502 41 G N 1.164 109.980 108.800 0.027 0.000 3.086 41 G HA2 0.567 4.527 3.960 0.000 0.000 0.159 41 G HA3 0.567 4.527 3.960 0.000 0.000 0.159 41 G C 0.536 175.453 174.900 0.029 0.000 1.654 41 G CA -0.158 44.964 45.100 0.037 0.000 1.078 41 G HN 1.329 nan 8.290 nan 0.000 0.558 42 G N -0.954 107.865 108.800 0.031 0.000 3.379 42 G HA2 0.039 3.999 3.960 0.000 0.000 0.653 42 G HA3 0.039 3.999 3.960 0.000 0.000 0.653 42 G C 0.411 175.326 174.900 0.024 0.000 0.872 42 G CA 0.345 45.460 45.100 0.024 0.000 0.754 42 G HN 1.063 nan 8.290 nan 0.000 0.467 43 R N 0.881 121.395 120.500 0.025 0.000 2.346 43 R HA 0.214 4.554 4.340 0.000 0.000 0.225 43 R C 0.756 177.060 176.300 0.007 0.000 0.987 43 R CA 0.379 56.492 56.100 0.022 0.000 1.106 43 R CB -0.341 29.974 30.300 0.025 0.000 1.090 43 R HN 0.819 nan 8.270 nan 0.000 0.502 44 N N -0.784 117.918 118.700 0.004 0.000 2.927 44 N HA 0.113 4.853 4.740 0.000 0.000 0.248 44 N C -1.004 174.504 175.510 -0.004 0.000 1.443 44 N CA -0.862 52.186 53.050 -0.003 0.000 0.870 44 N CB 0.318 38.800 38.487 -0.008 0.000 1.444 44 N HN 0.038 nan 8.380 nan 0.000 0.519 45 N N 0.153 118.848 118.700 -0.008 0.000 2.374 45 N HA 0.050 4.790 4.740 0.000 0.000 0.272 45 N C -0.394 175.112 175.510 -0.007 0.000 1.340 45 N CA 0.256 53.301 53.050 -0.009 0.000 0.919 45 N CB -0.689 37.790 38.487 -0.014 0.000 1.087 45 N HN 0.529 nan 8.380 nan 0.000 0.454 46 Q N -0.030 119.765 119.800 -0.009 0.000 2.613 46 Q HA 0.452 4.792 4.340 0.000 0.000 0.228 46 Q C 0.660 176.657 176.000 -0.006 0.000 1.318 46 Q CA 0.607 56.406 55.803 -0.007 0.000 0.907 46 Q CB -0.323 28.410 28.738 -0.007 0.000 1.593 46 Q HN 0.857 nan 8.270 nan 0.000 0.559 47 G N 0.712 109.510 108.800 -0.004 0.000 3.110 47 G HA2 -0.236 3.724 3.960 0.000 0.000 0.238 47 G HA3 -0.236 3.724 3.960 0.000 0.000 0.238 47 G C -0.652 174.246 174.900 -0.004 0.000 1.647 47 G CA -0.851 44.248 45.100 -0.003 0.000 1.146 47 G HN 0.443 nan 8.290 nan 0.000 0.545 48 R N 1.380 121.877 120.500 -0.005 0.000 2.678 48 R HA 0.205 4.545 4.340 0.000 0.000 0.264 48 R C 0.872 177.166 176.300 -0.009 0.000 0.995 48 R CA 0.303 56.400 56.100 -0.005 0.000 1.098 48 R CB -0.398 29.900 30.300 -0.003 0.000 0.949 48 R HN 1.019 nan 8.270 nan 0.000 0.422 49 I N 0.936 121.498 120.570 -0.013 0.000 2.441 49 I HA 0.035 4.205 4.170 0.000 0.000 0.287 49 I C 0.774 176.879 176.117 -0.020 0.000 1.049 49 I CA 0.085 61.372 61.300 -0.021 0.000 1.381 49 I CB 1.223 39.199 38.000 -0.039 0.000 1.409 49 I HN 0.780 nan 8.210 nan 0.000 0.523 50 T N 3.283 117.825 114.554 -0.021 0.000 3.091 50 T HA 0.345 4.695 4.350 0.000 0.000 0.277 50 T C -0.061 174.628 174.700 -0.020 0.000 0.996 50 T CA -0.253 61.832 62.100 -0.026 0.000 0.897 50 T CB -0.130 68.715 68.868 -0.037 0.000 1.109 50 T HN 0.338 nan 8.240 nan 0.000 0.534 51 V N 2.130 122.033 119.914 -0.017 0.000 2.614 51 V HA 0.414 4.534 4.120 0.000 0.000 0.281 51 V C -0.359 175.693 176.094 -0.070 0.000 1.031 51 V CA -1.206 61.093 62.300 -0.002 0.000 0.899 51 V CB 1.439 33.277 31.823 0.025 0.000 1.037 51 V HN 0.348 nan 8.190 nan 0.000 0.456 52 R N 3.455 123.843 120.500 -0.188 0.000 2.756 52 R HA 0.345 4.685 4.340 0.000 0.000 0.264 52 R C 0.183 176.198 176.300 -0.475 0.000 1.026 52 R CA -0.023 55.706 56.100 -0.618 0.000 1.121 52 R CB -0.048 29.477 30.300 -1.293 0.000 0.999 52 R HN 0.610 nan 8.270 nan 0.000 0.449 53 F N -1.812 118.126 119.950 -0.021 0.000 3.080 53 F HA -0.267 4.260 4.527 0.000 0.000 0.292 53 F C -0.069 175.747 175.800 0.026 0.000 0.891 53 F CA 0.385 58.378 58.000 -0.011 0.000 1.086 53 F CB -1.482 37.487 39.000 -0.052 0.000 1.095 53 F HN 0.413 nan 8.300 nan 0.000 0.633 54 R N 0.556 121.129 120.500 0.122 0.000 2.832 54 R HA 0.917 5.257 4.340 0.000 0.000 0.271 54 R C 0.595 176.950 176.300 0.092 0.000 0.996 54 R CA -0.575 55.591 56.100 0.110 0.000 0.977 54 R CB 1.579 31.927 30.300 0.079 0.000 1.168 54 R HN 0.653 nan 8.270 nan 0.000 0.482 55 G N -0.853 108.004 108.800 0.094 0.000 2.375 55 G HA2 0.384 4.344 3.960 0.000 0.000 0.663 55 G HA3 0.384 4.344 3.960 0.000 0.000 0.663 55 G C -0.136 174.821 174.900 0.096 0.000 1.391 55 G CA 0.198 45.349 45.100 0.083 0.000 0.949 55 G HN 0.950 nan 8.290 nan 0.000 0.646 56 G N -0.805 108.047 108.800 0.086 0.000 2.750 56 G HA2 0.479 4.439 3.960 0.000 0.000 0.228 56 G HA3 0.479 4.439 3.960 0.000 0.000 0.228 56 G C 1.406 176.379 174.900 0.122 0.000 1.367 56 G CA 1.353 46.511 45.100 0.097 0.000 0.871 56 G HN 3.227 nan 8.290 nan 0.000 0.560 57 G N -1.823 107.070 108.800 0.154 0.000 3.190 57 G HA2 0.336 4.296 3.960 0.000 0.000 0.686 57 G HA3 0.336 4.296 3.960 0.000 0.000 0.686 57 G C -0.068 174.939 174.900 0.179 0.000 1.033 57 G CA 0.696 45.917 45.100 0.202 0.000 0.797 57 G HN 2.359 nan 8.290 nan 0.000 0.567 58 H N 0.790 119.915 119.070 0.093 0.000 3.187 58 H HA 0.114 4.670 4.556 0.000 0.000 0.311 58 H C 1.271 176.626 175.328 0.046 0.000 0.986 58 H CA 1.427 57.495 56.048 0.033 0.000 1.323 58 H CB 0.533 30.297 29.762 0.003 0.000 1.220 58 H HN 0.859 nan 8.280 nan 0.000 0.591 59 K N 2.689 123.123 120.400 0.057 0.000 2.397 59 K HA 0.095 4.415 4.320 0.000 0.000 0.265 59 K C -0.431 176.344 176.600 0.291 0.000 0.982 59 K CA 0.149 56.519 56.287 0.138 0.000 0.931 59 K CB 0.533 33.053 32.500 0.032 0.000 0.943 59 K HN 0.697 nan 8.250 nan 0.000 0.501 60 R N 3.367 123.972 120.500 0.174 0.000 2.515 60 R HA 0.324 4.664 4.340 0.000 0.000 0.278 60 R C -1.760 174.615 176.300 0.126 0.000 1.107 60 R CA -0.822 55.371 56.100 0.154 0.000 0.945 60 R CB 0.657 31.045 30.300 0.147 0.000 1.219 60 R HN 0.459 nan 8.270 nan 0.000 0.434 61 L N 3.919 125.208 121.223 0.110 0.000 2.343 61 L HA 0.396 4.736 4.340 0.000 0.000 0.275 61 L C -0.953 175.993 176.870 0.127 0.000 1.056 61 L CA -0.567 54.339 54.840 0.111 0.000 0.804 61 L CB 1.054 43.162 42.059 0.082 0.000 1.203 61 L HN 0.585 nan 8.230 nan 0.000 0.440 62 Y N 3.477 123.792 120.300 0.025 0.000 2.367 62 Y HA 0.503 5.053 4.550 0.000 0.000 0.342 62 Y C -0.145 175.762 175.900 0.013 0.000 0.979 62 Y CA -0.753 57.353 58.100 0.010 0.000 1.161 62 Y CB 0.498 38.965 38.460 0.010 0.000 1.155 62 Y HN 0.505 nan 8.280 nan 0.000 0.503 63 R N 6.342 126.469 120.500 -0.622 0.000 2.298 63 R HA 0.262 4.602 4.340 0.000 0.000 0.310 63 R C -0.641 175.225 176.300 -0.724 0.000 1.068 63 R CA -0.498 55.336 56.100 -0.443 0.000 0.957 63 R CB 0.292 30.292 30.300 -0.499 0.000 1.003 63 R HN 0.858 nan 8.270 nan 0.000 0.454 64 I N 5.498 125.978 120.570 -0.150 0.000 2.291 64 I HA 0.189 4.359 4.170 0.000 0.000 0.292 64 I C -0.105 176.000 176.117 -0.020 0.000 1.064 64 I CA -0.600 60.707 61.300 0.012 0.000 1.269 64 I CB 0.109 38.217 38.000 0.181 0.000 1.418 64 I HN 0.513 nan 8.210 nan 0.000 0.485 65 I N 5.368 125.813 120.570 -0.208 0.000 2.783 65 I HA 0.439 4.609 4.170 0.000 0.000 0.312 65 I C -0.638 175.268 176.117 -0.351 0.000 0.988 65 I CA -0.447 60.689 61.300 -0.273 0.000 1.182 65 I CB 1.436 39.139 38.000 -0.495 0.000 1.368 65 I HN 0.579 nan 8.210 nan 0.000 0.511 66 D N 3.824 124.082 120.400 -0.237 0.000 2.441 66 D HA 0.236 4.876 4.640 0.000 0.000 0.221 66 D C -0.023 176.224 176.300 -0.089 0.000 1.156 66 D CA -0.108 53.794 54.000 -0.163 0.000 0.896 66 D CB -0.509 40.242 40.800 -0.082 0.000 1.028 66 D HN 0.470 nan 8.370 nan 0.000 0.509 67 F N 2.658 122.554 119.950 -0.090 0.000 2.732 67 F HA 0.089 4.616 4.527 0.000 0.000 0.303 67 F C 0.756 176.424 175.800 -0.220 0.000 1.110 67 F CA -0.367 57.575 58.000 -0.096 0.000 1.355 67 F CB 0.330 39.310 39.000 -0.034 0.000 1.081 67 F HN 0.211 nan 8.300 nan 0.000 0.565 68 K N -0.081 120.164 120.400 -0.259 0.000 2.690 68 K HA 0.382 4.702 4.320 0.000 0.000 0.243 68 K C -0.047 176.018 176.600 -0.892 0.000 0.982 68 K CA -0.697 55.058 56.287 -0.886 0.000 0.955 68 K CB 1.348 32.977 32.500 -1.452 0.000 1.185 68 K HN -0.009 nan 8.250 nan 0.000 0.467 69 R N 1.196 121.329 120.500 -0.612 0.000 2.276 69 R HA -0.002 4.338 4.340 0.000 0.000 0.196 69 R C 0.736 176.774 176.300 -0.437 0.000 0.961 69 R CA 0.616 56.488 56.100 -0.380 0.000 1.024 69 R CB 0.020 30.277 30.300 -0.071 0.000 0.940 69 R HN 0.810 nan 8.270 nan 0.000 0.480 70 W N 1.412 122.425 121.300 -0.478 0.000 2.747 70 W HA -0.041 4.619 4.660 0.000 0.000 0.244 70 W C 0.628 177.028 176.519 -0.198 0.000 1.270 70 W CA -0.352 56.694 57.345 -0.499 0.000 1.333 70 W CB -0.444 28.640 29.460 -0.628 0.000 1.139 70 W HN -0.117 nan 8.180 nan 0.000 0.662 71 D N 1.696 121.899 120.400 -0.328 0.000 2.092 71 D HA -0.161 4.479 4.640 0.000 0.000 0.193 71 D C 0.700 176.985 176.300 -0.025 0.000 0.994 71 D CA 1.746 55.672 54.000 -0.123 0.000 0.828 71 D CB -0.195 40.451 40.800 -0.257 0.000 0.963 71 D HN 0.350 nan 8.370 nan 0.000 0.450 72 K N 1.028 121.397 120.400 -0.052 0.000 2.847 72 K HA 0.289 4.609 4.320 0.000 0.000 0.213 72 K C -0.493 176.173 176.600 0.110 0.000 1.174 72 K CA -0.315 55.977 56.287 0.008 0.000 1.095 72 K CB 1.639 34.089 32.500 -0.084 0.000 1.581 72 K HN -0.141 nan 8.250 nan 0.000 0.514 73 V N 0.721 120.707 119.914 0.120 0.000 2.694 73 V HA 0.056 4.176 4.120 0.000 0.000 0.306 73 V C 1.618 177.797 176.094 0.142 0.000 1.054 73 V CA 0.926 63.322 62.300 0.161 0.000 1.161 73 V CB 0.138 32.067 31.823 0.176 0.000 0.916 73 V HN 0.985 nan 8.190 nan 0.000 0.490 74 G N 3.839 112.728 108.800 0.148 0.000 2.435 74 G HA2 -0.282 3.678 3.960 0.000 0.000 0.245 74 G HA3 -0.282 3.678 3.960 0.000 0.000 0.245 74 G C 0.210 175.180 174.900 0.116 0.000 1.073 74 G CA 0.290 45.459 45.100 0.116 0.000 0.638 74 G HN 0.721 nan 8.290 nan 0.000 0.521 75 I N 4.466 125.123 120.570 0.147 0.000 2.505 75 I HA 0.251 4.421 4.170 0.000 0.000 0.287 75 I C -1.253 174.983 176.117 0.200 0.000 1.104 75 I CA -1.589 59.818 61.300 0.180 0.000 1.387 75 I CB 0.783 38.915 38.000 0.221 0.000 1.404 75 I HN 0.098 nan 8.210 nan 0.000 0.528 76 P HA 0.519 nan 4.420 nan 0.000 0.281 76 P C -1.125 176.098 177.300 -0.128 0.000 1.281 76 P CA -0.446 62.648 63.100 -0.010 0.000 0.811 76 P CB 1.934 33.635 31.700 0.001 0.000 1.154 77 A N 0.111 122.760 122.820 -0.285 0.000 2.594 77 A HA 0.547 4.867 4.320 0.000 0.000 0.295 77 A C -0.977 176.478 177.584 -0.215 0.000 1.071 77 A CA -0.766 51.046 52.037 -0.374 0.000 0.685 77 A CB 1.355 19.745 19.000 -1.017 0.000 1.285 77 A HN 0.524 nan 8.150 nan 0.000 0.405 78 K N 1.580 121.908 120.400 -0.120 0.000 2.183 78 K HA 0.535 4.855 4.320 0.000 0.000 0.274 78 K C -0.891 175.639 176.600 -0.117 0.000 1.009 78 K CA -0.464 55.778 56.287 -0.076 0.000 0.888 78 K CB 1.208 33.702 32.500 -0.010 0.000 1.078 78 K HN 0.427 nan 8.250 nan 0.000 0.459 79 V N 5.499 125.351 119.914 -0.104 0.000 2.382 79 V HA -0.033 4.087 4.120 0.000 0.000 0.250 79 V C 1.347 177.362 176.094 -0.131 0.000 1.069 79 V CA 0.515 62.748 62.300 -0.113 0.000 1.130 79 V CB -0.295 31.488 31.823 -0.066 0.000 1.165 79 V HN 1.002 nan 8.190 nan 0.000 0.483 80 A N 4.381 127.046 122.820 -0.257 0.000 1.902 80 A HA 0.385 4.705 4.320 0.000 0.000 0.217 80 A C 1.165 178.664 177.584 -0.141 0.000 1.181 80 A CA 1.572 53.430 52.037 -0.299 0.000 0.623 80 A CB 0.014 18.477 19.000 -0.895 0.000 0.818 80 A HN 1.304 nan 8.150 nan 0.000 0.443 81 A N -2.240 120.512 122.820 -0.114 0.000 2.567 81 A HA 0.613 4.933 4.320 0.000 0.000 0.291 81 A C -1.331 176.246 177.584 -0.013 0.000 1.048 81 A CA -0.505 51.508 52.037 -0.040 0.000 0.661 81 A CB 0.321 19.312 19.000 -0.015 0.000 1.288 81 A HN 0.278 nan 8.150 nan 0.000 0.424 82 I N 1.679 122.247 120.570 -0.003 0.000 2.382 82 I HA 0.386 4.556 4.170 0.000 0.000 0.286 82 I C -0.134 175.980 176.117 -0.005 0.000 1.002 82 I CA -0.168 61.128 61.300 -0.006 0.000 1.135 82 I CB 1.668 39.665 38.000 -0.005 0.000 1.288 82 I HN 0.875 nan 8.210 nan 0.000 0.448 83 E N 5.705 125.887 120.200 -0.030 0.000 2.339 83 E HA 0.363 4.713 4.350 0.000 0.000 0.262 83 E C -1.286 175.274 176.600 -0.067 0.000 0.934 83 E CA -0.904 55.478 56.400 -0.029 0.000 0.802 83 E CB 1.908 31.602 29.700 -0.011 0.000 1.275 83 E HN 0.395 nan 8.360 nan 0.000 0.427 84 Y N 1.081 121.280 120.300 -0.168 0.000 2.397 84 Y HA 0.211 4.761 4.550 0.000 0.000 0.335 84 Y C -0.677 175.097 175.900 -0.210 0.000 1.213 84 Y CA 0.594 58.579 58.100 -0.192 0.000 1.391 84 Y CB 1.040 39.343 38.460 -0.261 0.000 1.293 84 Y HN 0.621 nan 8.280 nan 0.000 0.557 85 D N 6.963 126.905 120.400 -0.762 0.000 2.736 85 D HA 0.251 4.891 4.640 0.000 0.000 0.243 85 D C -2.309 173.604 176.300 -0.645 0.000 1.304 85 D CA -2.118 51.561 54.000 -0.535 0.000 0.934 85 D CB 1.907 42.428 40.800 -0.464 0.000 1.382 85 D HN 0.315 nan 8.370 nan 0.000 0.571 86 P HA 0.003 nan 4.420 nan 0.000 0.237 86 P C 0.058 177.313 177.300 -0.075 0.000 1.178 86 P CA 0.330 63.367 63.100 -0.106 0.000 0.766 86 P CB 0.445 32.197 31.700 0.087 0.000 0.876 87 N N 0.506 119.133 118.700 -0.121 0.000 2.230 87 N HA 0.069 4.809 4.740 0.000 0.000 0.202 87 N C 0.583 176.068 175.510 -0.041 0.000 1.119 87 N CA 0.153 53.182 53.050 -0.034 0.000 0.851 87 N CB 0.676 39.164 38.487 0.002 0.000 0.990 87 N HN 0.452 nan 8.380 nan 0.000 0.497 88 R N -1.779 118.650 120.500 -0.119 0.000 2.664 88 R HA 0.268 4.608 4.340 0.000 0.000 0.266 88 R C 0.546 176.729 176.300 -0.196 0.000 1.046 88 R CA -0.571 55.466 56.100 -0.105 0.000 0.885 88 R CB 0.296 30.549 30.300 -0.079 0.000 1.254 88 R HN -0.148 nan 8.270 nan 0.000 0.465 89 S N 0.631 116.208 115.700 -0.205 0.000 2.368 89 S HA -0.084 4.386 4.470 0.000 0.000 0.225 89 S C 1.257 175.621 174.600 -0.393 0.000 1.030 89 S CA 0.722 58.651 58.200 -0.451 0.000 0.999 89 S CB -0.380 62.576 63.200 -0.406 0.000 0.844 89 S HN 0.774 nan 8.310 nan 0.000 0.459 90 A N 2.306 124.986 122.820 -0.233 0.000 2.313 90 A HA 0.549 4.869 4.320 0.000 0.000 0.261 90 A C 0.599 178.060 177.584 -0.205 0.000 1.090 90 A CA -0.642 51.287 52.037 -0.180 0.000 0.807 90 A CB 0.322 19.250 19.000 -0.119 0.000 1.055 90 A HN 0.468 nan 8.150 nan 0.000 0.492 91 R N -0.392 120.009 120.500 -0.166 0.000 2.674 91 R HA 0.617 4.957 4.340 0.000 0.000 0.266 91 R C -0.408 175.788 176.300 -0.173 0.000 1.016 91 R CA -0.517 55.473 56.100 -0.182 0.000 1.062 91 R CB 1.080 31.319 30.300 -0.100 0.000 1.142 91 R HN 0.786 nan 8.270 nan 0.000 0.517 92 I N -2.062 118.378 120.570 -0.217 0.000 2.648 92 I HA 0.715 4.885 4.170 0.000 0.000 0.304 92 I C -0.679 175.359 176.117 -0.131 0.000 1.009 92 I CA -1.070 60.096 61.300 -0.222 0.000 1.114 92 I CB 2.246 39.973 38.000 -0.455 0.000 1.293 92 I HN 0.515 nan 8.210 nan 0.000 0.449 93 A N 6.723 129.518 122.820 -0.041 0.000 2.304 93 A HA 0.551 4.871 4.320 0.000 0.000 0.314 93 A C -0.609 177.054 177.584 0.131 0.000 1.187 93 A CA -0.630 51.419 52.037 0.021 0.000 0.810 93 A CB 1.183 20.187 19.000 0.006 0.000 1.183 93 A HN 0.796 nan 8.150 nan 0.000 0.487 94 L N 5.082 126.404 121.223 0.165 0.000 2.281 94 L HA 0.610 4.950 4.340 0.000 0.000 0.285 94 L C -1.487 175.329 176.870 -0.091 0.000 1.074 94 L CA -0.306 54.630 54.840 0.159 0.000 0.817 94 L CB 0.554 42.707 42.059 0.155 0.000 1.168 94 L HN 0.636 nan 8.230 nan 0.000 0.434 95 L N 3.531 124.694 121.223 -0.100 0.000 2.386 95 L HA 0.566 4.906 4.340 0.000 0.000 0.271 95 L C -0.570 176.253 176.870 -0.079 0.000 0.993 95 L CA -0.729 54.002 54.840 -0.182 0.000 0.819 95 L CB 1.430 43.395 42.059 -0.155 0.000 1.294 95 L HN 0.375 nan 8.230 nan 0.000 0.414 96 H N 2.003 121.061 119.070 -0.019 0.000 2.552 96 H HA 0.429 4.985 4.556 0.000 0.000 0.311 96 H C -0.922 174.423 175.328 0.029 0.000 1.071 96 H CA -0.413 55.658 56.048 0.038 0.000 1.307 96 H CB 0.665 30.434 29.762 0.012 0.000 1.416 96 H HN 0.547 nan 8.280 nan 0.000 0.464 97 Y N 0.891 121.246 120.300 0.091 0.000 2.300 97 Y HA -0.031 4.519 4.550 0.000 0.000 0.328 97 Y C 1.893 177.818 175.900 0.041 0.000 1.270 97 Y CA -0.504 57.625 58.100 0.048 0.000 1.352 97 Y CB 0.756 39.228 38.460 0.021 0.000 1.286 97 Y HN 0.335 nan 8.280 nan 0.000 0.536 98 V N -0.541 119.473 119.914 0.166 0.000 2.626 98 V HA -0.221 3.899 4.120 0.000 0.000 0.252 98 V C 1.704 177.854 176.094 0.093 0.000 1.067 98 V CA 1.789 64.148 62.300 0.098 0.000 1.081 98 V CB -0.470 31.395 31.823 0.070 0.000 0.686 98 V HN 0.786 nan 8.190 nan 0.000 0.468 99 D N 0.969 121.448 120.400 0.133 0.000 2.239 99 D HA -0.092 4.548 4.640 0.000 0.000 0.202 99 D C 1.933 178.260 176.300 0.045 0.000 0.993 99 D CA 2.007 56.055 54.000 0.079 0.000 0.874 99 D CB -0.229 40.612 40.800 0.069 0.000 0.922 99 D HN 0.616 nan 8.370 nan 0.000 0.464 100 G N -0.069 108.772 108.800 0.067 0.000 2.259 100 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 100 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 100 G C 0.270 175.181 174.900 0.018 0.000 1.001 100 G CA 0.267 45.379 45.100 0.021 0.000 0.627 100 G HN 0.519 nan 8.290 nan 0.000 0.501 101 E N 1.292 121.506 120.200 0.022 0.000 2.366 101 E HA 0.530 4.880 4.350 0.000 0.000 0.266 101 E C -0.028 176.620 176.600 0.080 0.000 1.051 101 E CA -0.279 56.107 56.400 -0.024 0.000 0.884 101 E CB 0.376 29.986 29.700 -0.151 0.000 1.006 101 E HN 0.371 nan 8.360 nan 0.000 0.417 102 K N 3.690 124.115 120.400 0.041 0.000 2.259 102 K HA 0.547 4.867 4.320 0.000 0.000 0.252 102 K C -0.375 176.216 176.600 -0.015 0.000 0.936 102 K CA -0.883 55.467 56.287 0.106 0.000 0.810 102 K CB 1.831 34.382 32.500 0.084 0.000 1.143 102 K HN 0.433 nan 8.250 nan 0.000 0.427 103 R N 1.279 121.793 120.500 0.025 0.000 2.795 103 R HA 0.366 4.706 4.340 0.000 0.000 0.268 103 R C -1.109 175.155 176.300 -0.061 0.000 1.041 103 R CA -0.893 55.181 56.100 -0.043 0.000 0.927 103 R CB 1.048 31.387 30.300 0.065 0.000 1.235 103 R HN 0.594 nan 8.270 nan 0.000 0.463 104 Y N 0.433 120.712 120.300 -0.035 0.000 2.341 104 Y HA 0.461 5.011 4.550 0.000 0.000 0.338 104 Y C -0.187 175.663 175.900 -0.083 0.000 0.965 104 Y CA -1.158 56.895 58.100 -0.078 0.000 1.108 104 Y CB 2.059 40.434 38.460 -0.141 0.000 1.180 104 Y HN 0.352 nan 8.280 nan 0.000 0.458 105 I N 5.296 125.952 120.570 0.142 0.000 2.530 105 I HA 0.364 4.534 4.170 0.000 0.000 0.297 105 I C -0.612 175.536 176.117 0.052 0.000 1.011 105 I CA -1.182 60.171 61.300 0.088 0.000 1.107 105 I CB 1.468 39.530 38.000 0.103 0.000 1.285 105 I HN 0.591 nan 8.210 nan 0.000 0.436 106 I N 7.916 128.540 120.570 0.091 0.000 2.680 106 I HA 0.234 4.404 4.170 0.000 0.000 0.286 106 I C 0.354 176.490 176.117 0.031 0.000 1.144 106 I CA -0.203 61.133 61.300 0.059 0.000 1.370 106 I CB 0.215 38.326 38.000 0.185 0.000 1.420 106 I HN 0.829 nan 8.210 nan 0.000 0.540 107 A N 10.349 133.150 122.820 -0.032 0.000 2.524 107 A HA 0.227 4.547 4.320 0.000 0.000 0.271 107 A C -2.137 175.396 177.584 -0.084 0.000 1.097 107 A CA -0.898 51.116 52.037 -0.038 0.000 0.791 107 A CB -0.910 18.060 19.000 -0.050 0.000 1.028 107 A HN 0.661 nan 8.150 nan 0.000 0.518 108 P HA 0.070 nan 4.420 nan 0.000 0.272 108 P C -0.520 176.740 177.300 -0.067 0.000 1.230 108 P CA -0.364 62.650 63.100 -0.143 0.000 0.788 108 P CB 0.657 32.390 31.700 0.055 0.000 0.949 109 D N 0.025 120.383 120.400 -0.070 0.000 2.371 109 D HA 0.275 4.915 4.640 0.000 0.000 0.256 109 D C 1.422 177.722 176.300 -0.001 0.000 1.193 109 D CA 1.466 55.448 54.000 -0.029 0.000 0.881 109 D CB -0.239 40.546 40.800 -0.025 0.000 1.143 109 D HN 0.683 nan 8.370 nan 0.000 0.473 110 G N 3.926 112.727 108.800 0.003 0.000 2.376 110 G HA2 -0.218 3.742 3.960 0.000 0.000 0.208 110 G HA3 -0.218 3.742 3.960 0.000 0.000 0.208 110 G C 0.361 175.268 174.900 0.011 0.000 1.032 110 G CA -0.025 45.082 45.100 0.011 0.000 0.641 110 G HN 0.589 nan 8.290 nan 0.000 0.503 111 L N 2.076 123.307 121.223 0.013 0.000 2.593 111 L HA 0.354 4.694 4.340 0.000 0.000 0.287 111 L C 0.182 177.054 176.870 0.004 0.000 1.243 111 L CA 1.391 56.238 54.840 0.011 0.000 0.890 111 L CB 0.323 42.390 42.059 0.014 0.000 1.134 111 L HN 0.612 nan 8.230 nan 0.000 0.502 112 Q N 2.814 122.615 119.800 0.000 0.000 2.495 112 Q HA 0.434 4.774 4.340 0.000 0.000 0.287 112 Q C -0.864 175.130 176.000 -0.010 0.000 1.078 112 Q CA -1.059 54.742 55.803 -0.002 0.000 0.793 112 Q CB 2.433 31.172 28.738 0.002 0.000 1.459 112 Q HN 0.508 nan 8.270 nan 0.000 0.422 113 V N 0.772 120.680 119.914 -0.010 0.000 2.788 113 V HA 0.164 4.284 4.120 0.000 0.000 0.307 113 V C 1.384 177.470 176.094 -0.014 0.000 1.069 113 V CA 1.570 63.860 62.300 -0.016 0.000 1.173 113 V CB 0.114 31.931 31.823 -0.009 0.000 0.925 113 V HN 1.155 nan 8.190 nan 0.000 0.492 114 G N 2.293 111.082 108.800 -0.020 0.000 2.396 114 G HA2 -0.332 3.628 3.960 0.000 0.000 0.242 114 G HA3 -0.332 3.628 3.960 0.000 0.000 0.242 114 G C 0.489 175.380 174.900 -0.015 0.000 1.069 114 G CA 0.580 45.673 45.100 -0.011 0.000 0.633 114 G HN 0.923 nan 8.290 nan 0.000 0.517 115 Q N 1.155 120.945 119.800 -0.017 0.000 2.386 115 Q HA 0.329 4.669 4.340 0.000 0.000 0.282 115 Q C 0.394 176.376 176.000 -0.029 0.000 1.050 115 Q CA 0.417 56.210 55.803 -0.016 0.000 0.918 115 Q CB 0.278 29.009 28.738 -0.012 0.000 1.266 115 Q HN 0.602 nan 8.270 nan 0.000 0.423 116 Q N 2.428 122.213 119.800 -0.025 0.000 2.235 116 Q HA 0.609 4.949 4.340 0.000 0.000 0.256 116 Q C -1.762 174.214 176.000 -0.040 0.000 0.951 116 Q CA -0.643 55.136 55.803 -0.040 0.000 0.890 116 Q CB 1.980 30.703 28.738 -0.026 0.000 1.279 116 Q HN 0.542 nan 8.270 nan 0.000 0.444 117 V N 3.271 123.143 119.914 -0.070 0.000 3.188 117 V HA 0.834 4.954 4.120 0.000 0.000 0.305 117 V C -1.716 174.336 176.094 -0.070 0.000 1.232 117 V CA -0.438 61.830 62.300 -0.054 0.000 1.043 117 V CB 2.335 34.126 31.823 -0.053 0.000 1.068 117 V HN 0.711 nan 8.190 nan 0.000 0.439 118 V N 2.809 122.718 119.914 -0.010 0.000 3.279 118 V HA 0.994 5.114 4.120 0.000 0.000 0.296 118 V C -1.261 174.894 176.094 0.102 0.000 1.470 118 V CA 0.128 62.449 62.300 0.034 0.000 1.065 118 V CB 2.287 34.140 31.823 0.049 0.000 1.124 118 V HN 2.032 nan 8.190 nan 0.000 0.461 119 A N 1.074 123.993 122.820 0.165 0.000 2.398 119 A HA 1.047 5.367 4.320 0.000 0.000 0.301 119 A C -0.186 177.589 177.584 0.318 0.000 1.041 119 A CA 0.162 52.352 52.037 0.256 0.000 0.711 119 A CB 1.569 20.738 19.000 0.282 0.000 1.240 119 A HN 2.491 nan 8.150 nan 0.000 0.420 120 G N 1.445 110.469 108.800 0.374 0.000 2.328 120 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 120 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 120 G C -2.898 172.159 174.900 0.262 0.000 1.435 120 G CA -0.081 45.239 45.100 0.367 0.000 0.865 120 G HN 0.325 nan 8.290 nan 0.000 0.601 121 P HA -0.046 nan 4.420 nan 0.000 0.214 121 P C 1.478 178.839 177.300 0.102 0.000 1.163 121 P CA 2.110 65.416 63.100 0.344 0.000 0.889 121 P CB -0.066 31.785 31.700 0.251 0.000 0.790 122 D N 0.643 121.072 120.400 0.049 0.000 2.126 122 D HA -0.146 4.494 4.640 0.000 0.000 0.190 122 D C 0.755 177.075 176.300 0.034 0.000 1.001 122 D CA 0.928 54.935 54.000 0.011 0.000 0.841 122 D CB -1.548 39.270 40.800 0.029 0.000 0.949 122 D HN 0.187 nan 8.370 nan 0.000 0.446 123 A N 1.586 124.450 122.820 0.072 0.000 2.611 123 A HA 0.045 4.365 4.320 0.000 0.000 0.239 123 A C -1.793 175.820 177.584 0.048 0.000 0.995 123 A CA -0.237 51.841 52.037 0.069 0.000 0.813 123 A CB -0.495 18.564 19.000 0.100 0.000 0.880 123 A HN 0.319 nan 8.150 nan 0.000 0.481 124 P HA 0.155 nan 4.420 nan 0.000 0.276 124 P C -0.298 177.020 177.300 0.030 0.000 1.230 124 P CA -0.338 62.778 63.100 0.027 0.000 0.776 124 P CB 0.619 32.332 31.700 0.022 0.000 0.888 125 I N 3.739 124.324 120.570 0.026 0.000 2.501 125 I HA 0.021 4.191 4.170 0.000 0.000 0.305 125 I C 1.061 177.193 176.117 0.025 0.000 1.197 125 I CA 0.661 61.977 61.300 0.026 0.000 1.793 125 I CB -1.913 36.102 38.000 0.024 0.000 1.521 125 I HN 0.465 nan 8.210 nan 0.000 0.843 126 Q N 2.931 122.747 119.800 0.027 0.000 2.289 126 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 126 Q C -0.779 175.242 176.000 0.035 0.000 1.038 126 Q CA -0.976 54.843 55.803 0.028 0.000 0.812 126 Q CB 2.173 30.925 28.738 0.023 0.000 1.300 126 Q HN 0.026 nan 8.270 nan 0.000 0.427 127 V N 2.878 122.817 119.914 0.042 0.000 2.899 127 V HA -0.035 4.085 4.120 0.000 0.000 0.293 127 V C 1.384 177.517 176.094 0.064 0.000 1.114 127 V CA 2.168 64.504 62.300 0.061 0.000 1.270 127 V CB -0.868 30.989 31.823 0.058 0.000 0.814 127 V HN 1.188 nan 8.190 nan 0.000 0.457 128 G N 3.673 112.524 108.800 0.085 0.000 2.428 128 G HA2 -0.176 3.784 3.960 0.000 0.000 0.199 128 G HA3 -0.176 3.784 3.960 0.000 0.000 0.199 128 G C 0.133 175.068 174.900 0.059 0.000 1.005 128 G CA -0.125 45.023 45.100 0.080 0.000 0.671 128 G HN 0.590 nan 8.290 nan 0.000 0.485 129 N N 1.324 120.053 118.700 0.049 0.000 2.515 129 N HA 0.663 5.403 4.740 0.000 0.000 0.279 129 N C 0.063 175.611 175.510 0.063 0.000 1.164 129 N CA 0.710 53.794 53.050 0.057 0.000 0.982 129 N CB 1.604 40.123 38.487 0.053 0.000 1.170 129 N HN 0.809 nan 8.380 nan 0.000 0.474 130 A N 1.184 124.076 122.820 0.120 0.000 2.355 130 A HA 0.785 5.105 4.320 0.000 0.000 0.317 130 A C -1.146 176.541 177.584 0.172 0.000 1.094 130 A CA -0.439 51.700 52.037 0.170 0.000 0.764 130 A CB 0.562 19.739 19.000 0.294 0.000 1.230 130 A HN 0.462 nan 8.150 nan 0.000 0.448 131 L N 0.904 122.055 121.223 -0.119 0.000 2.540 131 L HA 0.557 4.897 4.340 0.000 0.000 0.256 131 L C -2.872 173.471 176.870 -0.879 0.000 1.001 131 L CA -1.783 52.773 54.840 -0.473 0.000 0.843 131 L CB 1.297 43.290 42.059 -0.110 0.000 1.436 131 L HN 0.295 nan 8.230 nan 0.000 0.410 132 P HA 0.200 nan 4.420 nan 0.000 0.265 132 P C 1.031 178.024 177.300 -0.512 0.000 1.193 132 P CA -0.052 62.572 63.100 -0.794 0.000 0.765 132 P CB 0.558 31.800 31.700 -0.763 0.000 0.823 133 L N 3.335 124.368 121.223 -0.316 0.000 2.034 133 L HA -0.310 4.030 4.340 0.000 0.000 0.217 133 L C 2.644 179.381 176.870 -0.221 0.000 1.077 133 L CA 2.020 56.740 54.840 -0.200 0.000 0.769 133 L CB -0.777 41.214 42.059 -0.115 0.000 0.890 133 L HN 0.519 nan 8.230 nan 0.000 0.435 134 R N 0.371 120.665 120.500 -0.342 0.000 2.133 134 R HA -0.224 4.116 4.340 0.000 0.000 0.247 134 R C 1.668 177.908 176.300 -0.099 0.000 1.151 134 R CA 2.027 57.948 56.100 -0.299 0.000 0.971 134 R CB -1.016 29.010 30.300 -0.456 0.000 0.866 134 R HN 0.349 nan 8.270 nan 0.000 0.447 135 F N 1.003 120.902 119.950 -0.084 0.000 2.664 135 F HA 0.368 4.895 4.527 0.000 0.000 0.301 135 F C 0.418 176.182 175.800 -0.060 0.000 1.126 135 F CA -0.817 57.142 58.000 -0.068 0.000 1.373 135 F CB 0.325 39.281 39.000 -0.073 0.000 1.042 135 F HN -0.100 nan 8.300 nan 0.000 0.535 136 I N 1.350 121.961 120.570 0.069 0.000 2.378 136 I HA 0.291 4.461 4.170 0.000 0.000 0.291 136 I C -2.311 173.823 176.117 0.029 0.000 0.992 136 I CA -2.446 58.873 61.300 0.032 0.000 1.154 136 I CB 1.388 39.379 38.000 -0.015 0.000 1.315 136 I HN -0.236 nan 8.210 nan 0.000 0.448 137 P HA -0.074 nan 4.420 nan 0.000 0.260 137 P C -0.212 177.098 177.300 0.017 0.000 1.172 137 P CA 0.035 63.149 63.100 0.024 0.000 0.760 137 P CB 0.318 32.031 31.700 0.021 0.000 0.773 138 V N 4.161 124.084 119.914 0.016 0.000 2.788 138 V HA 0.245 4.365 4.120 0.000 0.000 0.307 138 V C 1.408 177.510 176.094 0.012 0.000 1.069 138 V CA 2.044 64.351 62.300 0.012 0.000 1.173 138 V CB -0.118 31.713 31.823 0.013 0.000 0.925 138 V HN 0.981 nan 8.190 nan 0.000 0.492 139 G N 3.978 112.785 108.800 0.012 0.000 2.659 139 G HA2 -0.254 3.706 3.960 0.000 0.000 0.212 139 G HA3 -0.254 3.706 3.960 0.000 0.000 0.212 139 G C 0.541 175.450 174.900 0.015 0.000 1.226 139 G CA 0.522 45.629 45.100 0.013 0.000 0.739 139 G HN 1.910 nan 8.290 nan 0.000 0.528 140 T N 0.566 115.129 114.554 0.015 0.000 2.906 140 T HA 0.421 4.771 4.350 0.000 0.000 0.329 140 T C 0.705 175.417 174.700 0.020 0.000 1.091 140 T CA 0.352 62.463 62.100 0.018 0.000 1.127 140 T CB 1.354 70.232 68.868 0.017 0.000 1.035 140 T HN 1.826 nan 8.240 nan 0.000 0.547 141 V N 0.709 120.640 119.914 0.029 0.000 2.481 141 V HA 0.850 4.970 4.120 0.000 0.000 0.286 141 V C 0.154 176.277 176.094 0.049 0.000 1.042 141 V CA -0.936 61.388 62.300 0.038 0.000 0.928 141 V CB 0.908 32.758 31.823 0.045 0.000 0.986 141 V HN 0.985 nan 8.190 nan 0.000 0.462 142 V N 4.671 124.614 119.914 0.047 0.000 3.159 142 V HA 0.747 4.867 4.120 0.000 0.000 0.308 142 V C -0.801 175.333 176.094 0.068 0.000 1.190 142 V CA -0.282 62.035 62.300 0.028 0.000 1.037 142 V CB 2.261 34.064 31.823 -0.033 0.000 1.060 142 V HN 1.387 nan 8.190 nan 0.000 0.437 143 H N 2.581 121.664 119.070 0.023 0.000 3.024 143 H HA 0.728 5.284 4.556 0.000 0.000 0.305 143 H C 0.354 175.694 175.328 0.020 0.000 1.506 143 H CA -0.381 55.677 56.048 0.017 0.000 1.324 143 H CB 1.409 31.183 29.762 0.019 0.000 1.925 143 H HN 1.879 nan 8.280 nan 0.000 0.661 144 A N 0.429 123.336 122.820 0.146 0.000 2.364 144 A HA -0.120 4.200 4.320 0.000 0.000 0.288 144 A C -0.075 177.490 177.584 -0.032 0.000 1.433 144 A CA 0.870 52.932 52.037 0.042 0.000 0.757 144 A CB -2.523 16.564 19.000 0.145 0.000 1.098 144 A HN 0.447 nan 8.150 nan 0.000 0.380 145 V N 0.894 120.794 119.914 -0.023 0.000 2.686 145 V HA 0.297 4.417 4.120 0.000 0.000 0.295 145 V C 0.891 176.990 176.094 0.009 0.000 1.057 145 V CA -0.469 61.830 62.300 -0.001 0.000 1.012 145 V CB 1.542 33.364 31.823 -0.002 0.000 1.006 145 V HN 0.700 nan 8.190 nan 0.000 0.477 146 E N 1.441 121.679 120.200 0.064 0.000 2.314 146 E HA 0.273 4.623 4.350 0.000 0.000 0.262 146 E C 0.298 176.925 176.600 0.045 0.000 1.093 146 E CA -0.534 55.915 56.400 0.082 0.000 0.908 146 E CB 1.554 31.364 29.700 0.183 0.000 1.091 146 E HN 0.488 nan 8.360 nan 0.000 0.425 147 L N 0.816 122.053 121.223 0.025 0.000 2.349 147 L HA 0.151 4.491 4.340 0.000 0.000 0.200 147 L C 0.004 176.868 176.870 -0.010 0.000 1.064 147 L CA 1.126 55.960 54.840 -0.010 0.000 0.821 147 L CB 0.580 42.617 42.059 -0.035 0.000 1.027 147 L HN 0.447 nan 8.230 nan 0.000 0.476 148 E N 0.941 121.137 120.200 -0.006 0.000 2.210 148 E HA 0.303 4.653 4.350 0.000 0.000 0.266 148 E C -2.413 174.178 176.600 -0.015 0.000 0.883 148 E CA -2.521 53.860 56.400 -0.032 0.000 0.761 148 E CB 1.357 31.019 29.700 -0.063 0.000 1.156 148 E HN -0.017 nan 8.360 nan 0.000 0.412 149 P HA -0.147 nan 4.420 nan 0.000 0.264 149 P C -0.513 176.681 177.300 -0.176 0.000 1.179 149 P CA 0.264 63.309 63.100 -0.093 0.000 0.763 149 P CB 0.486 32.082 31.700 -0.173 0.000 0.806 150 K N 0.769 120.962 120.400 -0.344 0.000 3.209 150 K HA -0.181 4.139 4.320 0.000 0.000 0.289 150 K C 0.580 177.246 176.600 0.109 0.000 1.191 150 K CA 1.109 57.029 56.287 -0.612 0.000 0.851 150 K CB -1.966 30.157 32.500 -0.629 0.000 1.242 150 K HN 0.635 nan 8.250 nan 0.000 0.480 151 K N 0.210 120.744 120.400 0.224 0.000 2.358 151 K HA 0.175 4.495 4.320 0.000 0.000 0.200 151 K C 0.635 177.373 176.600 0.231 0.000 1.030 151 K CA 0.540 56.942 56.287 0.193 0.000 1.097 151 K CB 1.001 33.548 32.500 0.078 0.000 0.862 151 K HN 0.451 nan 8.250 nan 0.000 0.534 152 G N 1.209 110.214 108.800 0.343 0.000 2.675 152 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 152 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 152 G C -0.622 174.323 174.900 0.075 0.000 1.215 152 G CA -0.657 44.544 45.100 0.168 0.000 0.777 152 G HN 0.218 nan 8.290 nan 0.000 0.638 153 A N 0.638 123.446 122.820 -0.021 0.000 2.440 153 A HA 0.702 5.022 4.320 0.000 0.000 0.251 153 A C 1.146 178.550 177.584 -0.299 0.000 1.089 153 A CA 1.023 52.971 52.037 -0.148 0.000 0.779 153 A CB 0.362 19.234 19.000 -0.214 0.000 1.022 153 A HN 1.050 nan 8.150 nan 0.000 0.492 154 K N 1.121 121.404 120.400 -0.195 0.000 2.589 154 K HA 0.195 4.515 4.320 0.000 0.000 0.218 154 K C -1.030 175.495 176.600 -0.126 0.000 1.468 154 K CA -0.323 55.856 56.287 -0.179 0.000 1.002 154 K CB 0.311 32.758 32.500 -0.089 0.000 1.200 154 K HN 0.444 nan 8.250 nan 0.000 0.614 155 L N 1.325 122.492 121.223 -0.093 0.000 2.325 155 L HA 0.514 4.854 4.340 0.000 0.000 0.278 155 L C -0.144 176.711 176.870 -0.026 0.000 1.023 155 L CA -0.427 54.384 54.840 -0.048 0.000 0.811 155 L CB 1.239 43.284 42.059 -0.024 0.000 1.249 155 L HN 0.292 nan 8.230 nan 0.000 0.431 156 A N 3.783 126.600 122.820 -0.005 0.000 1.786 156 A HA -0.199 4.121 4.320 0.000 0.000 0.237 156 A C 0.879 178.486 177.584 0.039 0.000 1.309 156 A CA 1.277 53.330 52.037 0.026 0.000 0.713 156 A CB -1.011 18.023 19.000 0.057 0.000 1.194 156 A HN 0.843 nan 8.150 nan 0.000 0.252 157 R N 0.393 120.897 120.500 0.007 0.000 2.555 157 R HA 0.439 4.779 4.340 0.000 0.000 0.312 157 R C 0.755 177.055 176.300 0.000 0.000 0.938 157 R CA 0.293 56.399 56.100 0.010 0.000 1.112 157 R CB 0.402 30.680 30.300 -0.037 0.000 1.535 157 R HN 1.298 nan 8.270 nan 0.000 0.525 158 A N 2.025 124.845 122.820 0.001 0.000 2.407 158 A HA 0.606 4.926 4.320 0.000 0.000 0.248 158 A C 0.546 178.120 177.584 -0.018 0.000 1.082 158 A CA -0.160 51.877 52.037 -0.001 0.000 0.785 158 A CB 0.228 19.245 19.000 0.030 0.000 1.020 158 A HN 0.345 nan 8.150 nan 0.000 0.489 159 A N 1.113 123.902 122.820 -0.051 0.000 2.608 159 A HA 0.400 4.720 4.320 0.000 0.000 0.239 159 A C 1.765 179.351 177.584 0.003 0.000 1.018 159 A CA 1.107 53.111 52.037 -0.054 0.000 0.766 159 A CB -1.008 17.930 19.000 -0.103 0.000 0.928 159 A HN 2.798 nan 8.150 nan 0.000 0.512 160 G N 2.092 110.881 108.800 -0.019 0.000 2.186 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.266 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.266 160 G C 0.656 175.559 174.900 0.005 0.000 0.982 160 G CA 1.686 46.785 45.100 -0.003 0.000 0.670 160 G HN 2.248 nan 8.290 nan 0.000 0.533 161 T N -1.864 112.691 114.554 0.002 0.000 2.847 161 T HA 0.760 5.110 4.350 0.000 0.000 0.279 161 T C 0.151 174.868 174.700 0.029 0.000 0.984 161 T CA 0.638 62.749 62.100 0.019 0.000 0.988 161 T CB 2.066 70.948 68.868 0.024 0.000 1.040 161 T HN 2.025 nan 8.240 nan 0.000 0.528 162 S N -0.819 114.908 115.700 0.045 0.000 2.608 162 S HA 0.613 5.083 4.470 0.000 0.000 0.285 162 S C -1.048 173.583 174.600 0.052 0.000 1.108 162 S CA -0.735 57.507 58.200 0.069 0.000 0.858 162 S CB 0.542 63.783 63.200 0.070 0.000 1.077 162 S HN 1.587 nan 8.310 nan 0.000 0.450 163 A N 1.513 124.365 122.820 0.054 0.000 2.330 163 A HA 0.875 5.195 4.320 0.000 0.000 0.329 163 A C -0.482 177.119 177.584 0.029 0.000 1.135 163 A CA -0.751 51.306 52.037 0.033 0.000 0.817 163 A CB 1.742 20.756 19.000 0.025 0.000 1.269 163 A HN 0.919 nan 8.150 nan 0.000 0.469 164 Q N 1.125 120.938 119.800 0.021 0.000 2.365 164 Q HA 0.487 4.827 4.340 0.000 0.000 0.269 164 Q C -1.204 174.804 176.000 0.013 0.000 1.061 164 Q CA -0.805 55.009 55.803 0.018 0.000 0.816 164 Q CB 1.290 30.039 28.738 0.019 0.000 1.325 164 Q HN 0.678 nan 8.270 nan 0.000 0.446 165 I N 3.744 124.320 120.570 0.010 0.000 2.452 165 I HA -0.028 4.142 4.170 0.000 0.000 0.287 165 I C 0.693 176.816 176.117 0.010 0.000 1.079 165 I CA 0.446 61.750 61.300 0.007 0.000 1.387 165 I CB 1.142 39.144 38.000 0.004 0.000 1.404 165 I HN 0.808 nan 8.210 nan 0.000 0.522 166 Q N 4.454 124.260 119.800 0.011 0.000 2.226 166 Q HA 0.291 4.631 4.340 0.000 0.000 0.199 166 Q C 0.657 176.665 176.000 0.012 0.000 0.945 166 Q CA 0.775 56.585 55.803 0.011 0.000 0.861 166 Q CB 0.707 29.451 28.738 0.011 0.000 0.953 166 Q HN 0.952 nan 8.270 nan 0.000 0.490 167 G N -1.239 107.570 108.800 0.014 0.000 2.320 167 G HA2 0.403 4.363 3.960 0.000 0.000 0.296 167 G HA3 0.403 4.363 3.960 0.000 0.000 0.296 167 G C -1.451 173.460 174.900 0.018 0.000 1.306 167 G CA -1.014 44.095 45.100 0.015 0.000 0.836 167 G HN -0.082 nan 8.290 nan 0.000 0.517 168 R N -0.122 120.389 120.500 0.019 0.000 2.875 168 R HA 0.806 5.146 4.340 0.000 0.000 0.251 168 R C -0.776 175.544 176.300 0.033 0.000 1.123 168 R CA -0.805 55.307 56.100 0.021 0.000 1.064 168 R CB 1.736 32.042 30.300 0.010 0.000 1.205 168 R HN 0.708 nan 8.270 nan 0.000 0.503 169 E N -0.073 120.154 120.200 0.044 0.000 2.616 169 E HA 0.210 4.560 4.350 0.000 0.000 0.347 169 E C -0.403 176.241 176.600 0.072 0.000 1.058 169 E CA 0.379 56.812 56.400 0.056 0.000 0.668 169 E CB -0.062 29.680 29.700 0.069 0.000 1.401 169 E HN 0.902 nan 8.360 nan 0.000 0.400 170 G N 3.371 112.186 108.800 0.026 0.000 2.512 170 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 170 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 170 G C 0.246 175.092 174.900 -0.090 0.000 1.246 170 G CA 0.096 45.192 45.100 -0.007 0.000 0.919 170 G HN 0.505 nan 8.290 nan 0.000 0.577 171 D N 0.165 120.437 120.400 -0.213 0.000 2.363 171 D HA 0.161 4.801 4.640 0.000 0.000 0.226 171 D C 0.333 176.260 176.300 -0.622 0.000 1.020 171 D CA 0.951 54.690 54.000 -0.436 0.000 0.892 171 D CB 0.056 40.544 40.800 -0.519 0.000 0.900 171 D HN 0.257 nan 8.370 nan 0.000 0.531 172 Y N 0.082 120.286 120.300 -0.160 0.000 2.387 172 Y HA 0.379 4.929 4.550 0.000 0.000 0.330 172 Y C 0.301 176.151 175.900 -0.082 0.000 1.133 172 Y CA -1.221 56.810 58.100 -0.115 0.000 1.152 172 Y CB 1.675 40.150 38.460 0.024 0.000 1.215 172 Y HN -0.344 nan 8.280 nan 0.000 0.466 173 V N 4.756 124.751 119.914 0.136 0.000 2.715 173 V HA 0.576 4.696 4.120 0.000 0.000 0.310 173 V C -0.715 175.414 176.094 0.057 0.000 1.054 173 V CA -0.927 61.405 62.300 0.053 0.000 0.928 173 V CB 1.568 33.390 31.823 -0.003 0.000 1.007 173 V HN 0.656 nan 8.190 nan 0.000 0.437 174 I N 6.726 127.317 120.570 0.036 0.000 2.315 174 I HA 0.390 4.560 4.170 0.000 0.000 0.291 174 I C -0.414 175.712 176.117 0.014 0.000 1.006 174 I CA -0.254 61.061 61.300 0.024 0.000 1.265 174 I CB 1.258 39.271 38.000 0.023 0.000 1.387 174 I HN 0.397 nan 8.210 nan 0.000 0.475 175 L N 6.412 127.641 121.223 0.009 0.000 2.334 175 L HA 0.558 4.898 4.340 0.000 0.000 0.273 175 L C 0.027 176.902 176.870 0.007 0.000 1.013 175 L CA -0.832 54.012 54.840 0.007 0.000 0.816 175 L CB 2.026 44.087 42.059 0.004 0.000 1.278 175 L HN 0.546 nan 8.230 nan 0.000 0.431 176 R N 2.920 123.426 120.500 0.010 0.000 2.287 176 R HA 0.485 4.825 4.340 0.000 0.000 0.316 176 R C -0.888 175.419 176.300 0.012 0.000 1.050 176 R CA -0.571 55.535 56.100 0.010 0.000 0.983 176 R CB 0.426 30.733 30.300 0.011 0.000 1.140 176 R HN 0.533 nan 8.270 nan 0.000 0.528 177 L N 5.859 127.088 121.223 0.010 0.000 2.476 177 L HA 0.200 4.540 4.340 0.000 0.000 0.264 177 L C -1.287 175.591 176.870 0.014 0.000 1.224 177 L CA -1.645 53.202 54.840 0.011 0.000 0.821 177 L CB 0.336 42.399 42.059 0.006 0.000 1.101 177 L HN 0.452 nan 8.230 nan 0.000 0.488 178 P HA -0.243 nan 4.420 nan 0.000 0.218 178 P C 1.512 178.823 177.300 0.017 0.000 1.154 178 P CA 1.790 64.901 63.100 0.019 0.000 0.872 178 P CB 0.048 31.761 31.700 0.021 0.000 0.790 179 S N -2.269 113.440 115.700 0.015 0.000 2.507 179 S HA 0.078 4.548 4.470 0.000 0.000 0.235 179 S C 1.730 176.337 174.600 0.012 0.000 0.988 179 S CA 0.968 59.176 58.200 0.014 0.000 0.944 179 S CB -1.244 61.963 63.200 0.013 0.000 0.762 179 S HN 0.342 nan 8.310 nan 0.000 0.526 180 G N 0.652 109.459 108.800 0.012 0.000 2.176 180 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 180 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 180 G C -0.179 174.726 174.900 0.009 0.000 0.986 180 G CA 0.130 45.236 45.100 0.010 0.000 0.643 180 G HN 0.744 nan 8.290 nan 0.000 0.522 181 E N 0.359 120.564 120.200 0.008 0.000 2.373 181 E HA 0.461 4.811 4.350 0.000 0.000 0.267 181 E C 0.125 176.729 176.600 0.006 0.000 1.032 181 E CA -0.549 55.855 56.400 0.007 0.000 0.889 181 E CB 0.251 29.954 29.700 0.006 0.000 0.984 181 E HN 0.297 nan 8.360 nan 0.000 0.425 182 L N 5.568 126.794 121.223 0.006 0.000 2.264 182 L HA 0.395 4.735 4.340 0.000 0.000 0.287 182 L C 0.307 177.181 176.870 0.006 0.000 1.039 182 L CA -0.312 54.532 54.840 0.006 0.000 0.829 182 L CB 0.823 42.885 42.059 0.005 0.000 1.211 182 L HN 0.460 nan 8.230 nan 0.000 0.427 183 R N 3.383 123.886 120.500 0.005 0.000 2.637 183 R HA 0.404 4.744 4.340 0.000 0.000 0.291 183 R C -0.749 175.546 176.300 -0.008 0.000 0.963 183 R CA -0.874 55.228 56.100 0.004 0.000 0.901 183 R CB 1.777 32.074 30.300 -0.004 0.000 1.160 183 R HN 0.438 nan 8.270 nan 0.000 0.457 184 K N 2.759 123.152 120.400 -0.012 0.000 2.312 184 K HA 0.248 4.568 4.320 0.000 0.000 0.287 184 K C -0.782 175.708 176.600 -0.183 0.000 1.062 184 K CA -0.301 55.946 56.287 -0.066 0.000 0.934 184 K CB 1.475 33.929 32.500 -0.077 0.000 1.027 184 K HN 0.249 nan 8.250 nan 0.000 0.478 185 V N 2.608 122.495 119.914 -0.045 0.000 2.769 185 V HA 0.112 4.232 4.120 0.000 0.000 0.312 185 V C -0.185 176.102 176.094 0.321 0.000 1.061 185 V CA -1.022 61.296 62.300 0.030 0.000 0.931 185 V CB 1.500 33.337 31.823 0.023 0.000 1.010 185 V HN 0.745 nan 8.190 nan 0.000 0.433 186 H N 1.998 121.263 119.070 0.325 0.000 2.897 186 H HA 0.225 4.781 4.556 0.000 0.000 0.347 186 H C 1.339 176.682 175.328 0.025 0.000 1.068 186 H CA 1.306 57.488 56.048 0.223 0.000 1.426 186 H CB 1.458 31.254 29.762 0.056 0.000 1.410 186 H HN 0.765 nan 8.280 nan 0.000 0.597 187 G N 3.201 111.698 108.800 -0.506 0.000 2.432 187 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 187 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 187 G C 1.210 175.965 174.900 -0.242 0.000 1.135 187 G CA 0.341 45.236 45.100 -0.342 0.000 0.767 187 G HN 0.641 nan 8.290 nan 0.000 0.550 188 E N -0.161 120.037 120.200 -0.003 0.000 2.338 188 E HA -0.024 4.326 4.350 0.000 0.000 0.197 188 E C 0.887 177.532 176.600 0.074 0.000 1.007 188 E CA -0.035 56.395 56.400 0.050 0.000 0.849 188 E CB -0.360 29.452 29.700 0.186 0.000 0.774 188 E HN 0.281 nan 8.360 nan 0.000 0.506 189 C N 2.337 121.700 119.300 0.105 0.000 2.648 189 C HA 0.063 4.523 4.460 0.000 0.000 0.415 189 C C 0.911 175.982 174.990 0.136 0.000 1.366 189 C CA -0.742 58.365 59.018 0.147 0.000 1.756 189 C CB -1.558 26.252 27.740 0.117 0.000 2.549 189 C HN 0.166 nan 8.230 nan 0.000 0.597 190 Y N 1.307 121.680 120.300 0.123 0.000 2.296 190 Y HA 0.443 4.993 4.550 0.000 0.000 0.343 190 Y C 0.711 176.639 175.900 0.047 0.000 1.292 190 Y CA 0.728 58.895 58.100 0.111 0.000 1.490 190 Y CB 0.451 39.043 38.460 0.220 0.000 1.359 190 Y HN 0.840 nan 8.280 nan 0.000 0.599 191 A N 0.583 123.465 122.820 0.103 0.000 2.573 191 A HA 0.440 4.760 4.320 0.000 0.000 0.299 191 A C -1.031 176.517 177.584 -0.061 0.000 1.060 191 A CA -0.458 51.575 52.037 -0.007 0.000 0.736 191 A CB 0.705 19.675 19.000 -0.050 0.000 1.280 191 A HN 0.602 nan 8.150 nan 0.000 0.401 192 T N 1.117 115.547 114.554 -0.207 0.000 2.749 192 T HA 0.498 4.848 4.350 0.000 0.000 0.287 192 T C 0.158 174.662 174.700 -0.326 0.000 0.970 192 T CA 0.023 61.976 62.100 -0.245 0.000 0.980 192 T CB 0.620 69.350 68.868 -0.230 0.000 0.924 192 T HN 2.006 nan 8.240 nan 0.000 0.456 193 V N 6.131 125.985 119.914 -0.099 0.000 2.681 193 V HA 0.486 4.606 4.120 0.000 0.000 0.306 193 V C 0.909 177.050 176.094 0.077 0.000 1.077 193 V CA 1.946 64.237 62.300 -0.015 0.000 1.224 193 V CB -0.713 31.120 31.823 0.016 0.000 0.879 193 V HN 1.649 nan 8.190 nan 0.000 0.494 194 G N 3.903 112.775 108.800 0.121 0.000 2.525 194 G HA2 0.439 4.399 3.960 0.000 0.000 0.685 194 G HA3 0.439 4.399 3.960 0.000 0.000 0.685 194 G C -0.424 174.670 174.900 0.323 0.000 1.290 194 G CA -0.296 44.916 45.100 0.187 0.000 0.915 194 G HN 2.087 nan 8.290 nan 0.000 0.548 195 A N -0.909 122.006 122.820 0.158 0.000 2.281 195 A HA 0.885 5.205 4.320 0.000 0.000 0.329 195 A C 1.573 179.063 177.584 -0.157 0.000 1.122 195 A CA 0.440 52.517 52.037 0.066 0.000 0.850 195 A CB 1.315 20.333 19.000 0.031 0.000 1.207 195 A HN 1.883 nan 8.150 nan 0.000 0.495 196 V N 1.123 120.890 119.914 -0.245 0.000 2.215 196 V HA 0.196 4.316 4.120 0.000 0.000 0.246 196 V C 1.511 177.482 176.094 -0.205 0.000 1.047 196 V CA 2.200 64.293 62.300 -0.345 0.000 0.999 196 V CB -1.696 30.013 31.823 -0.190 0.000 0.635 196 V HN 2.114 nan 8.190 nan 0.000 0.450 197 G N -1.537 107.201 108.800 -0.104 0.000 2.392 197 G HA2 0.009 3.969 3.960 0.000 0.000 0.677 197 G HA3 0.009 3.969 3.960 0.000 0.000 0.677 197 G C -0.073 174.803 174.900 -0.039 0.000 1.334 197 G CA 0.018 45.080 45.100 -0.064 0.000 0.961 197 G HN 1.009 nan 8.290 nan 0.000 0.616 198 N N -1.360 117.333 118.700 -0.011 0.000 2.738 198 N HA -0.110 4.630 4.740 0.000 0.000 0.249 198 N C 1.350 176.884 175.510 0.040 0.000 1.047 198 N CA 1.131 54.191 53.050 0.016 0.000 0.707 198 N CB -0.890 37.594 38.487 -0.005 0.000 0.937 198 N HN 2.004 nan 8.380 nan 0.000 0.545 199 A N -0.296 122.545 122.820 0.034 0.000 2.239 199 A HA -0.062 4.258 4.320 0.000 0.000 0.209 199 A C 1.589 179.212 177.584 0.064 0.000 1.171 199 A CA 0.921 52.987 52.037 0.048 0.000 0.768 199 A CB 0.059 19.075 19.000 0.026 0.000 0.790 199 A HN 0.589 nan 8.150 nan 0.000 0.478 200 D N -1.207 119.231 120.400 0.064 0.000 2.347 200 D HA -0.094 4.546 4.640 0.000 0.000 0.215 200 D C 1.433 177.782 176.300 0.081 0.000 0.976 200 D CA 0.593 54.624 54.000 0.051 0.000 0.884 200 D CB -0.127 40.692 40.800 0.031 0.000 0.915 200 D HN 0.651 nan 8.370 nan 0.000 0.526 201 H N 2.644 121.720 119.070 0.010 0.000 2.325 201 H HA -0.202 4.354 4.556 0.000 0.000 0.293 201 H C 1.954 177.293 175.328 0.020 0.000 1.106 201 H CA 2.412 58.472 56.048 0.020 0.000 1.247 201 H CB 0.064 29.839 29.762 0.021 0.000 1.359 201 H HN 0.187 nan 8.280 nan 0.000 0.488 202 K N -0.634 119.721 120.400 -0.074 0.000 2.360 202 K HA -0.082 4.238 4.320 0.000 0.000 0.201 202 K C 0.972 177.508 176.600 -0.107 0.000 1.046 202 K CA 1.466 57.672 56.287 -0.135 0.000 0.945 202 K CB 0.093 32.569 32.500 -0.040 0.000 0.750 202 K HN 0.261 nan 8.250 nan 0.000 0.464 203 N N 1.779 120.442 118.700 -0.062 0.000 2.398 203 N HA 0.094 4.834 4.740 0.000 0.000 0.188 203 N C 0.585 176.073 175.510 -0.036 0.000 1.122 203 N CA 0.193 53.219 53.050 -0.040 0.000 0.866 203 N CB -0.093 38.386 38.487 -0.015 0.000 0.970 203 N HN 0.488 nan 8.380 nan 0.000 0.462 204 I N -1.721 118.812 120.570 -0.061 0.000 2.472 204 I HA 0.317 4.487 4.170 0.000 0.000 0.290 204 I C -0.278 175.823 176.117 -0.028 0.000 1.016 204 I CA -0.837 60.449 61.300 -0.023 0.000 1.348 204 I CB 1.061 39.063 38.000 0.004 0.000 1.417 204 I HN -0.381 nan 8.210 nan 0.000 0.521 205 V N 6.977 126.896 119.914 0.009 0.000 2.313 205 V HA 0.208 4.328 4.120 0.000 0.000 0.278 205 V C 1.136 177.236 176.094 0.009 0.000 1.017 205 V CA -0.565 61.736 62.300 0.002 0.000 0.823 205 V CB 0.897 32.738 31.823 0.031 0.000 1.010 205 V HN 0.854 nan 8.190 nan 0.000 0.443 206 L N 3.432 124.643 121.223 -0.021 0.000 2.010 206 L HA -0.188 4.152 4.340 0.000 0.000 0.219 206 L C 2.106 178.934 176.870 -0.069 0.000 1.077 206 L CA 2.476 57.291 54.840 -0.043 0.000 0.773 206 L CB -0.565 41.453 42.059 -0.069 0.000 0.892 206 L HN 0.984 nan 8.230 nan 0.000 0.436 207 G N -0.704 108.064 108.800 -0.052 0.000 4.024 207 G HA2 -0.237 3.723 3.960 0.000 0.000 0.206 207 G HA3 -0.237 3.723 3.960 0.000 0.000 0.206 207 G C 0.319 175.172 174.900 -0.079 0.000 1.608 207 G CA 0.202 45.276 45.100 -0.044 0.000 1.221 207 G HN 0.404 nan 8.290 nan 0.000 0.623 208 K N 0.722 121.021 120.400 -0.168 0.000 2.354 208 K HA 0.885 5.205 4.320 0.000 0.000 0.238 208 K C 1.477 177.965 176.600 -0.186 0.000 1.068 208 K CA 0.151 56.336 56.287 -0.171 0.000 0.925 208 K CB 1.511 33.881 32.500 -0.217 0.000 1.286 208 K HN 0.857 nan 8.250 nan 0.000 0.500 209 A N 0.709 123.433 122.820 -0.161 0.000 1.929 209 A HA 0.101 4.421 4.320 0.000 0.000 0.216 209 A C 1.327 178.791 177.584 -0.200 0.000 1.176 209 A CA 1.399 53.350 52.037 -0.142 0.000 0.628 209 A CB -1.084 17.859 19.000 -0.096 0.000 0.816 209 A HN 0.790 nan 8.150 nan 0.000 0.444 210 G N -2.935 105.696 108.800 -0.282 0.000 2.486 210 G HA2 0.340 4.300 3.960 0.000 0.000 0.272 210 G HA3 0.340 4.300 3.960 0.000 0.000 0.272 210 G C 0.661 175.107 174.900 -0.757 0.000 1.426 210 G CA 0.603 45.442 45.100 -0.435 0.000 1.058 210 G HN 0.622 nan 8.290 nan 0.000 0.531 211 R N -2.429 117.158 120.500 -1.522 0.000 1.364 211 R HA -0.252 4.088 4.340 0.000 0.000 0.054 211 R C 2.166 178.251 176.300 -0.358 0.000 0.950 211 R CA 2.669 58.051 56.100 -1.197 0.000 1.972 211 R CB -1.871 27.931 30.300 -0.830 0.000 0.282 211 R HN 0.540 nan 8.270 nan 0.000 0.723 212 S N -0.454 115.079 115.700 -0.278 0.000 2.402 212 S HA 0.021 4.491 4.470 0.000 0.000 0.229 212 S C 1.507 176.088 174.600 -0.031 0.000 1.021 212 S CA 1.212 59.354 58.200 -0.097 0.000 0.974 212 S CB -0.101 63.041 63.200 -0.097 0.000 0.800 212 S HN 0.375 nan 8.310 nan 0.000 0.484 213 R N 0.186 120.632 120.500 -0.090 0.000 2.093 213 R HA 0.060 4.400 4.340 0.000 0.000 0.224 213 R C 1.911 178.340 176.300 0.215 0.000 1.101 213 R CA 0.811 56.937 56.100 0.043 0.000 0.979 213 R CB -0.991 29.325 30.300 0.026 0.000 0.877 213 R HN 0.517 nan 8.270 nan 0.000 0.441 214 W N 1.281 122.629 121.300 0.079 0.000 2.342 214 W HA -0.036 4.624 4.660 0.000 0.000 0.297 214 W C 1.677 178.267 176.519 0.118 0.000 1.213 214 W CA 0.424 57.832 57.345 0.105 0.000 1.251 214 W CB -0.874 28.653 29.460 0.110 0.000 1.136 214 W HN 0.004 nan 8.180 nan 0.000 0.526 215 L N 0.534 121.947 121.223 0.316 0.000 2.675 215 L HA 0.189 4.529 4.340 0.000 0.000 0.239 215 L C 1.688 178.669 176.870 0.186 0.000 1.151 215 L CA 0.734 55.713 54.840 0.232 0.000 0.905 215 L CB -1.300 40.869 42.059 0.182 0.000 1.057 215 L HN 0.224 nan 8.230 nan 0.000 0.435 216 G N 1.125 110.039 108.800 0.189 0.000 2.179 216 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 216 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 216 G C 0.266 175.247 174.900 0.134 0.000 1.010 216 G CA -0.080 45.112 45.100 0.154 0.000 0.736 216 G HN 0.469 nan 8.290 nan 0.000 0.513 217 R N 0.660 121.234 120.500 0.124 0.000 2.239 217 R HA 0.342 4.682 4.340 0.000 0.000 0.332 217 R C 0.747 177.109 176.300 0.105 0.000 0.988 217 R CA -0.870 55.301 56.100 0.119 0.000 0.859 217 R CB 0.842 31.205 30.300 0.104 0.000 1.148 217 R HN 0.176 nan 8.270 nan 0.000 0.482 218 R N 2.725 123.310 120.500 0.141 0.000 2.774 218 R HA 0.179 4.519 4.340 0.000 0.000 0.269 218 R C -1.992 174.357 176.300 0.081 0.000 1.068 218 R CA -1.608 54.573 56.100 0.135 0.000 1.180 218 R CB -0.086 30.336 30.300 0.204 0.000 1.077 218 R HN 0.406 nan 8.270 nan 0.000 0.513 219 P HA -0.008 nan 4.420 nan 0.000 0.269 219 P C -0.866 176.221 177.300 -0.354 0.000 1.209 219 P CA 0.331 63.380 63.100 -0.086 0.000 0.776 219 P CB 0.414 32.088 31.700 -0.044 0.000 0.876 220 H N 1.234 119.928 119.070 -0.626 0.000 2.595 220 H HA 0.407 4.963 4.556 0.000 0.000 0.313 220 H C -0.507 174.421 175.328 -0.667 0.000 1.023 220 H CA -1.052 54.272 56.048 -1.208 0.000 1.218 220 H CB 1.018 30.338 29.762 -0.738 0.000 1.403 220 H HN 0.195 nan 8.280 nan 0.000 0.477 221 V N 6.443 126.138 119.914 -0.364 0.000 2.432 221 V HA 0.371 4.491 4.120 0.000 0.000 0.275 221 V C 0.041 176.165 176.094 0.050 0.000 1.043 221 V CA -0.649 61.619 62.300 -0.053 0.000 0.925 221 V CB 0.696 32.525 31.823 0.010 0.000 0.985 221 V HN 0.850 nan 8.190 nan 0.000 0.466 222 R N 4.600 125.084 120.500 -0.027 0.000 2.698 222 R HA 0.209 4.549 4.340 0.000 0.000 0.266 222 R C 1.578 177.771 176.300 -0.178 0.000 1.026 222 R CA 0.579 56.631 56.100 -0.081 0.000 1.102 222 R CB 0.415 30.656 30.300 -0.099 0.000 0.978 222 R HN 0.991 nan 8.270 nan 0.000 0.436 223 G N 2.015 110.588 108.800 -0.379 0.000 2.552 223 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 223 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 223 G C 0.272 174.914 174.900 -0.430 0.000 1.240 223 G CA 0.652 45.161 45.100 -0.985 0.000 0.796 223 G HN 0.734 nan 8.290 nan 0.000 0.568 224 A N -0.360 122.346 122.820 -0.190 0.000 2.505 224 A HA 0.572 4.892 4.320 0.000 0.000 0.271 224 A C 1.039 178.567 177.584 -0.094 0.000 1.112 224 A CA 1.238 53.223 52.037 -0.085 0.000 0.781 224 A CB -0.313 18.644 19.000 -0.072 0.000 1.059 224 A HN 1.913 nan 8.150 nan 0.000 0.508 225 A N 2.336 125.111 122.820 -0.076 0.000 2.552 225 A HA 0.054 4.374 4.320 0.000 0.000 0.217 225 A C 0.532 178.090 177.584 -0.044 0.000 2.789 225 A CA 0.449 52.452 52.037 -0.057 0.000 1.616 225 A CB -1.447 17.515 19.000 -0.064 0.000 0.181 225 A HN 0.633 nan 8.150 nan 0.000 0.542 226 M N 0.330 119.897 119.600 -0.056 0.000 2.336 226 M HA 0.455 4.935 4.480 0.000 0.000 0.256 226 M C -0.001 176.294 176.300 -0.009 0.000 1.176 226 M CA -0.452 54.832 55.300 -0.026 0.000 0.948 226 M CB 0.222 32.809 32.600 -0.021 0.000 1.393 226 M HN 0.381 nan 8.290 nan 0.000 0.528 227 N N -0.507 118.196 118.700 0.004 0.000 2.432 227 N HA 0.341 5.081 4.740 0.000 0.000 0.292 227 N C -2.241 173.280 175.510 0.017 0.000 1.193 227 N CA -1.288 51.766 53.050 0.008 0.000 0.878 227 N CB 0.683 39.173 38.487 0.004 0.000 1.252 227 N HN 0.221 nan 8.380 nan 0.000 0.520 228 P HA -0.251 nan 4.420 nan 0.000 0.220 228 P C 1.013 178.317 177.300 0.006 0.000 1.155 228 P CA 1.275 64.385 63.100 0.016 0.000 0.880 228 P CB 0.128 31.835 31.700 0.011 0.000 0.790 229 V N -1.102 118.813 119.914 0.002 0.000 2.407 229 V HA -0.217 3.903 4.120 0.000 0.000 0.248 229 V C 1.834 177.918 176.094 -0.016 0.000 1.055 229 V CA 2.160 64.456 62.300 -0.006 0.000 1.049 229 V CB -1.366 30.455 31.823 -0.003 0.000 0.662 229 V HN 0.116 nan 8.190 nan 0.000 0.455 230 D N -1.394 119.003 120.400 -0.005 0.000 2.162 230 D HA 0.014 4.654 4.640 0.000 0.000 0.203 230 D C 0.844 177.138 176.300 -0.010 0.000 0.967 230 D CA 1.238 55.233 54.000 -0.010 0.000 0.840 230 D CB 0.152 40.958 40.800 0.010 0.000 0.972 230 D HN 0.558 nan 8.370 nan 0.000 0.482 231 H N -1.113 117.880 119.070 -0.128 0.000 3.064 231 H HA 0.104 4.660 4.556 0.000 0.000 0.352 231 H C -2.159 173.085 175.328 -0.139 0.000 1.260 231 H CA -1.106 54.827 56.048 -0.193 0.000 1.160 231 H CB 2.638 32.284 29.762 -0.193 0.000 1.879 231 H HN -0.303 nan 8.280 nan 0.000 0.544 232 P HA -0.099 nan 4.420 nan 0.000 0.218 232 P C 0.833 178.287 177.300 0.256 0.000 1.149 232 P CA 1.392 64.501 63.100 0.015 0.000 0.817 232 P CB 0.335 31.963 31.700 -0.120 0.000 0.785 233 H N -0.441 118.833 119.070 0.341 0.000 2.495 233 H HA 0.096 4.652 4.556 0.000 0.000 0.287 233 H C 1.527 176.854 175.328 -0.001 0.000 1.033 233 H CA -0.325 55.778 56.048 0.091 0.000 1.307 233 H CB -0.172 29.562 29.762 -0.047 0.000 1.401 233 H HN 0.190 nan 8.280 nan 0.000 0.555 234 G N 0.122 109.005 108.800 0.139 0.000 2.732 234 G HA2 0.323 4.283 3.960 0.000 0.000 0.244 234 G HA3 0.323 4.283 3.960 0.000 0.000 0.244 234 G C 0.481 175.402 174.900 0.035 0.000 1.226 234 G CA 0.233 45.360 45.100 0.046 0.000 0.860 234 G HN 0.600 nan 8.290 nan 0.000 0.583 235 G N -1.512 107.295 108.800 0.012 0.000 2.660 235 G HA2 0.521 4.481 3.960 0.000 0.000 0.215 235 G HA3 0.521 4.481 3.960 0.000 0.000 0.215 235 G C 0.617 175.516 174.900 -0.002 0.000 1.345 235 G CA 0.506 45.610 45.100 0.006 0.000 0.877 235 G HN 2.935 nan 8.290 nan 0.000 0.549 236 G N -1.089 107.710 108.800 -0.003 0.000 3.137 236 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 236 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 236 G C -0.236 174.657 174.900 -0.011 0.000 0.988 236 G CA 0.596 45.691 45.100 -0.008 0.000 0.789 236 G HN 1.160 nan 8.290 nan 0.000 0.544 237 E N 0.962 121.156 120.200 -0.011 0.000 2.265 237 E HA 0.430 4.780 4.350 0.000 0.000 0.272 237 E C 1.135 177.726 176.600 -0.014 0.000 1.067 237 E CA 0.944 57.337 56.400 -0.011 0.000 0.900 237 E CB 0.759 30.453 29.700 -0.009 0.000 1.017 237 E HN 2.120 nan 8.360 nan 0.000 0.431 238 G N 4.154 112.945 108.800 -0.015 0.000 2.438 238 G HA2 -0.306 3.654 3.960 0.000 0.000 0.272 238 G HA3 -0.306 3.654 3.960 0.000 0.000 0.272 238 G C 0.083 174.970 174.900 -0.022 0.000 0.991 238 G CA 0.732 45.821 45.100 -0.018 0.000 1.348 238 G HN 0.672 nan 8.290 nan 0.000 0.483 239 R N -1.475 119.009 120.500 -0.026 0.000 1.198 239 R HA 0.231 4.571 4.340 0.000 0.000 0.414 239 R C 0.245 176.523 176.300 -0.035 0.000 1.352 239 R CA 2.215 58.295 56.100 -0.033 0.000 1.314 239 R CB -0.918 29.363 30.300 -0.031 0.000 3.677 239 R HN 2.478 nan 8.270 nan 0.000 0.487 240 A N 4.675 127.468 122.820 -0.045 0.000 2.564 240 A HA 0.753 5.073 4.320 0.000 0.000 0.291 240 A C -2.619 174.923 177.584 -0.070 0.000 1.102 240 A CA -0.475 51.532 52.037 -0.049 0.000 0.660 240 A CB 1.502 20.477 19.000 -0.041 0.000 1.283 240 A HN 0.631 nan 8.150 nan 0.000 0.430 241 P HA 0.536 nan 4.420 nan 0.000 0.212 241 P C 0.148 177.365 177.300 -0.139 0.000 1.860 241 P CA -0.335 62.705 63.100 -0.100 0.000 1.135 241 P CB 0.742 32.399 31.700 -0.073 0.000 1.801 242 R N 1.533 121.904 120.500 -0.216 0.000 3.937 242 R HA -0.215 4.125 4.340 0.000 0.000 0.317 242 R C 1.232 177.459 176.300 -0.122 0.000 0.307 242 R CA 2.603 58.517 56.100 -0.308 0.000 1.084 242 R CB -2.239 27.848 30.300 -0.354 0.000 0.948 242 R HN 0.622 nan 8.270 nan 0.000 0.579 243 G N -0.324 108.425 108.800 -0.085 0.000 2.789 243 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 243 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 243 G C -0.666 174.226 174.900 -0.014 0.000 0.980 243 G CA 0.240 45.321 45.100 -0.033 0.000 0.848 243 G HN 0.517 nan 8.290 nan 0.000 0.591 244 R N -0.194 120.290 120.500 -0.026 0.000 1.094 244 R HA -0.088 4.252 4.340 0.000 0.000 0.425 244 R C -3.155 173.167 176.300 0.037 0.000 1.354 244 R CA 0.857 56.958 56.100 0.001 0.000 1.170 244 R CB -0.751 29.552 30.300 0.005 0.000 3.409 244 R HN 0.340 nan 8.270 nan 0.000 0.505 245 P HA 0.402 nan 4.420 nan 0.000 0.313 245 P C -2.741 174.636 177.300 0.128 0.000 1.480 245 P CA -1.904 61.234 63.100 0.063 0.000 1.132 245 P CB 1.858 33.595 31.700 0.061 0.000 1.346 246 P HA 0.040 nan 4.420 nan 0.000 0.255 246 P C -0.548 176.899 177.300 0.244 0.000 1.123 246 P CA 1.325 64.582 63.100 0.262 0.000 0.766 246 P CB -0.227 31.564 31.700 0.152 0.000 0.705 247 A N 2.990 125.955 122.820 0.242 0.000 2.486 247 A HA 0.775 5.095 4.320 0.000 0.000 0.289 247 A C 0.051 177.350 177.584 -0.474 0.000 1.176 247 A CA -0.264 51.695 52.037 -0.130 0.000 0.757 247 A CB 1.329 20.243 19.000 -0.144 0.000 1.337 247 A HN 0.452 nan 8.150 nan 0.000 0.423 248 S N -0.085 115.170 115.700 -0.741 0.000 2.730 248 S HA 0.615 5.085 4.470 0.000 0.000 0.284 248 S C -1.864 171.995 174.600 -1.235 0.000 1.153 248 S CA -0.893 56.693 58.200 -1.024 0.000 0.995 248 S CB 1.195 63.365 63.200 -1.716 0.000 1.058 248 S HN 0.487 nan 8.310 nan 0.000 0.552 249 P HA -0.063 nan 4.420 nan 0.000 0.225 249 P C 0.538 177.134 177.300 -1.173 0.000 1.148 249 P CA 1.131 63.318 63.100 -1.522 0.000 0.779 249 P CB -0.050 30.817 31.700 -1.390 0.000 0.780 250 W N -0.731 120.250 121.300 -0.532 0.000 3.197 250 W HA 0.315 4.975 4.660 0.000 0.000 0.274 250 W C 1.439 177.816 176.519 -0.237 0.000 1.297 250 W CA 0.864 58.029 57.345 -0.300 0.000 1.662 250 W CB -0.567 28.834 29.460 -0.099 0.000 1.106 250 W HN 0.206 nan 8.180 nan 0.000 0.663 251 G N -0.147 108.498 108.800 -0.259 0.000 2.278 251 G HA2 -0.209 3.751 3.960 0.000 0.000 0.210 251 G HA3 -0.209 3.751 3.960 0.000 0.000 0.210 251 G C 0.138 175.058 174.900 0.033 0.000 1.000 251 G CA -0.162 44.885 45.100 -0.088 0.000 0.635 251 G HN 0.158 nan 8.290 nan 0.000 0.495 252 W N 2.169 123.511 121.300 0.070 0.000 2.202 252 W HA 0.709 5.369 4.660 0.000 0.000 0.332 252 W C 0.270 176.824 176.519 0.058 0.000 1.263 252 W CA -0.831 56.555 57.345 0.068 0.000 1.223 252 W CB 0.088 29.601 29.460 0.088 0.000 1.128 252 W HN 0.217 nan 8.180 nan 0.000 0.573 253 Q N 1.155 121.181 119.800 0.377 0.000 2.392 253 Q HA 0.026 4.366 4.340 0.000 0.000 0.262 253 Q C 0.620 176.859 176.000 0.400 0.000 1.003 253 Q CA 0.413 56.376 55.803 0.268 0.000 0.888 253 Q CB 1.175 30.029 28.738 0.194 0.000 1.260 253 Q HN 0.595 nan 8.270 nan 0.000 0.435 254 T N 0.399 115.114 114.554 0.268 0.000 3.040 254 T HA 0.069 4.419 4.350 0.000 0.000 0.266 254 T C -0.179 174.649 174.700 0.213 0.000 1.005 254 T CA -0.050 62.234 62.100 0.307 0.000 0.906 254 T CB 0.379 69.360 68.868 0.188 0.000 1.082 254 T HN 0.189 nan 8.240 nan 0.000 0.531 255 K N 1.585 122.081 120.400 0.161 0.000 2.423 255 K HA 0.533 4.853 4.320 0.000 0.000 0.234 255 K C 0.894 177.553 176.600 0.098 0.000 1.051 255 K CA 0.142 56.498 56.287 0.115 0.000 1.021 255 K CB 0.613 33.166 32.500 0.088 0.000 1.474 255 K HN 0.339 nan 8.250 nan 0.000 0.474 256 G N 1.756 110.613 108.800 0.095 0.000 2.349 256 G HA2 -0.239 3.721 3.960 0.000 0.000 0.213 256 G HA3 -0.239 3.721 3.960 0.000 0.000 0.213 256 G C 0.132 175.072 174.900 0.066 0.000 1.044 256 G CA -0.529 44.613 45.100 0.071 0.000 0.633 256 G HN 0.485 nan 8.290 nan 0.000 0.506 257 L N 2.380 123.654 121.223 0.085 0.000 2.737 257 L HA 0.168 4.508 4.340 0.000 0.000 0.275 257 L C 0.748 177.634 176.870 0.027 0.000 1.179 257 L CA 0.397 55.275 54.840 0.064 0.000 0.970 257 L CB 0.118 42.236 42.059 0.097 0.000 1.268 257 L HN 0.289 nan 8.230 nan 0.000 0.485 258 K N 2.923 123.329 120.400 0.009 0.000 2.382 258 K HA 0.006 4.326 4.320 0.000 0.000 0.275 258 K C 0.735 177.307 176.600 -0.046 0.000 1.009 258 K CA 0.056 56.335 56.287 -0.013 0.000 0.970 258 K CB 1.140 33.635 32.500 -0.009 0.000 0.934 258 K HN 0.566 nan 8.250 nan 0.000 0.479 259 T N 1.707 116.219 114.554 -0.070 0.000 2.955 259 T HA 0.026 4.376 4.350 0.000 0.000 0.251 259 T C -0.025 174.616 174.700 -0.099 0.000 1.002 259 T CA -0.138 61.892 62.100 -0.118 0.000 0.970 259 T CB 0.257 69.011 68.868 -0.190 0.000 1.091 259 T HN 0.647 nan 8.240 nan 0.000 0.495 260 R N 2.016 122.476 120.500 -0.066 0.000 2.623 260 R HA 0.226 4.566 4.340 0.000 0.000 0.271 260 R C 0.003 176.274 176.300 -0.048 0.000 1.043 260 R CA -0.191 55.877 56.100 -0.054 0.000 1.083 260 R CB 0.146 30.425 30.300 -0.034 0.000 0.974 260 R HN -0.005 nan 8.270 nan 0.000 0.436 261 K N 2.802 123.174 120.400 -0.045 0.000 2.466 261 K HA -0.133 4.187 4.320 0.000 0.000 0.278 261 K C 0.814 177.398 176.600 -0.027 0.000 1.048 261 K CA 0.305 56.569 56.287 -0.038 0.000 1.088 261 K CB 0.434 32.915 32.500 -0.032 0.000 0.884 261 K HN 0.702 nan 8.250 nan 0.000 0.478 262 R N 3.523 124.008 120.500 -0.026 0.000 2.088 262 R HA -0.155 4.185 4.340 0.000 0.000 0.232 262 R C 1.217 177.508 176.300 -0.016 0.000 1.136 262 R CA 1.818 57.906 56.100 -0.020 0.000 0.926 262 R CB 0.022 30.311 30.300 -0.018 0.000 0.837 262 R HN 0.590 nan 8.270 nan 0.000 0.429 263 R N 0.980 121.471 120.500 -0.014 0.000 2.328 263 R HA 0.016 4.356 4.340 0.000 0.000 0.206 263 R C 0.262 176.559 176.300 -0.006 0.000 0.990 263 R CA 0.023 56.116 56.100 -0.011 0.000 1.085 263 R CB -0.067 30.227 30.300 -0.011 0.000 0.998 263 R HN 0.099 nan 8.270 nan 0.000 0.484 264 K N 2.554 122.951 120.400 -0.005 0.000 2.491 264 K HA -0.016 4.304 4.320 0.000 0.000 0.279 264 K C -1.314 175.298 176.600 0.019 0.000 1.026 264 K CA -0.970 55.320 56.287 0.005 0.000 1.070 264 K CB 0.756 33.257 32.500 0.003 0.000 0.887 264 K HN -0.093 nan 8.250 nan 0.000 0.481 265 P HA -0.148 nan 4.420 nan 0.000 0.218 265 P C 1.145 178.511 177.300 0.111 0.000 1.149 265 P CA 0.977 64.111 63.100 0.055 0.000 0.817 265 P CB 0.188 31.926 31.700 0.064 0.000 0.785 266 S N -0.642 115.124 115.700 0.109 0.000 2.461 266 S HA -0.101 4.369 4.470 0.000 0.000 0.246 266 S C 1.467 176.183 174.600 0.193 0.000 1.007 266 S CA 0.988 59.280 58.200 0.153 0.000 0.976 266 S CB -0.698 62.540 63.200 0.063 0.000 0.763 266 S HN 0.208 nan 8.310 nan 0.000 0.508 267 S N 0.574 116.333 115.700 0.098 0.000 2.106 267 S HA 0.186 4.656 4.470 0.000 0.000 0.185 267 S C 0.904 175.506 174.600 0.004 0.000 1.399 267 S CA -0.159 58.070 58.200 0.048 0.000 1.494 267 S CB -0.294 62.904 63.200 -0.003 0.000 0.576 267 S HN 0.563 nan 8.310 nan 0.000 0.391 268 R N -0.457 119.970 120.500 -0.121 0.000 3.758 268 R HA -0.224 4.116 4.340 0.000 0.000 0.266 268 R C -0.536 175.405 176.300 -0.599 0.000 1.158 268 R CA 1.060 56.963 56.100 -0.329 0.000 0.764 268 R CB -1.338 28.711 30.300 -0.419 0.000 1.116 268 R HN 0.433 nan 8.270 nan 0.000 0.506 269 F N -1.808 118.084 119.950 -0.097 0.000 3.031 269 F HA 0.231 4.758 4.527 0.000 0.000 0.365 269 F C 0.438 176.167 175.800 -0.117 0.000 1.128 269 F CA -0.642 57.265 58.000 -0.155 0.000 1.068 269 F CB 0.510 39.395 39.000 -0.192 0.000 1.280 269 F HN -0.066 nan 8.300 nan 0.000 0.529 270 I N -0.920 119.688 120.570 0.063 0.000 3.237 270 I HA 0.746 4.916 4.170 0.000 0.000 0.308 270 I C -0.241 175.877 176.117 0.001 0.000 1.093 270 I CA -1.593 59.725 61.300 0.030 0.000 1.001 270 I CB 1.895 39.911 38.000 0.027 0.000 1.245 270 I HN 0.079 nan 8.210 nan 0.000 0.485 271 I N -0.582 119.989 120.570 0.000 0.000 2.523 271 I HA 0.741 4.911 4.170 0.000 0.000 0.254 271 I C -0.668 175.448 176.117 -0.002 0.000 1.705 271 I CA -0.179 61.118 61.300 -0.006 0.000 0.914 271 I CB -0.400 37.594 38.000 -0.009 0.000 1.615 271 I HN 1.122 nan 8.210 nan 0.000 0.458 272 A N 0.000 122.820 122.820 -0.000 0.000 2.254 272 A HA 0.000 4.320 4.320 0.000 0.000 0.244 272 A CA 0.000 52.038 52.037 0.002 0.000 0.836 272 A CB 0.000 19.002 19.000 0.004 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486