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 1o7t_1_F DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N -2.724 117.826 120.570 -0.033 0.000 3.002 2 I HA 0.804 4.975 4.170 0.001 0.000 0.310 2 I C -0.794 175.273 176.117 -0.085 0.000 1.087 2 I CA -0.614 60.644 61.300 -0.070 0.000 1.017 2 I CB 2.614 40.535 38.000 -0.131 0.000 1.226 2 I HN 0.110 nan 8.210 nan 0.000 0.443 3 T N 3.106 117.630 114.554 -0.049 0.000 2.779 3 T HA 0.570 4.921 4.350 0.001 0.000 0.280 3 T C -0.471 174.250 174.700 0.035 0.000 0.987 3 T CA -0.446 61.663 62.100 0.014 0.000 0.966 3 T CB 1.653 70.577 68.868 0.092 0.000 0.933 3 T HN 0.416 nan 8.240 nan 0.000 0.442 4 V N 4.118 124.067 119.914 0.057 0.000 2.378 4 V HA 0.282 4.402 4.120 0.001 0.000 0.288 4 V C -0.885 175.415 176.094 0.343 0.000 1.016 4 V CA -1.063 61.318 62.300 0.135 0.000 0.840 4 V CB 0.733 32.540 31.823 -0.027 0.000 0.994 4 V HN 0.759 nan 8.190 nan 0.000 0.431 5 Y N 3.722 124.130 120.300 0.181 0.000 2.637 5 Y HA 0.181 4.732 4.550 0.002 0.000 0.350 5 Y C 0.760 176.833 175.900 0.290 0.000 1.069 5 Y CA -0.353 57.893 58.100 0.243 0.000 1.397 5 Y CB -0.029 38.615 38.460 0.307 0.000 1.163 5 Y HN 0.708 nan 8.280 nan 0.000 0.527 6 N N 1.629 120.486 118.700 0.261 0.000 2.422 6 N HA 0.343 5.084 4.740 0.001 0.000 0.266 6 N C 0.703 176.244 175.510 0.053 0.000 1.007 6 N CA -0.075 53.076 53.050 0.168 0.000 0.941 6 N CB 1.079 39.666 38.487 0.167 0.000 1.115 6 N HN 0.695 nan 8.380 nan 0.000 0.492 7 G N 1.834 110.592 108.800 -0.070 0.000 3.159 7 G HA2 -0.001 3.960 3.960 0.001 0.000 0.232 7 G HA3 -0.001 3.960 3.960 0.001 0.000 0.232 7 G C 0.406 175.188 174.900 -0.197 0.000 1.116 7 G CA -0.038 45.002 45.100 -0.099 0.000 0.767 7 G HN 0.547 nan 8.290 nan 0.000 0.547 8 Q N 0.386 120.015 119.800 -0.284 0.000 2.318 8 Q HA 0.221 4.562 4.340 0.001 0.000 0.222 8 Q C 0.106 176.039 176.000 -0.111 0.000 1.003 8 Q CA -0.734 54.873 55.803 -0.327 0.000 0.936 8 Q CB 0.373 28.735 28.738 -0.628 0.000 1.204 8 Q HN 0.341 nan 8.270 nan 0.000 0.524 9 H N 2.358 121.337 119.070 -0.152 0.000 2.929 9 H HA 0.019 4.576 4.556 0.001 0.000 0.317 9 H C 0.312 175.629 175.328 -0.018 0.000 1.031 9 H CA 0.870 56.872 56.048 -0.078 0.000 1.466 9 H CB 0.793 30.501 29.762 -0.090 0.000 1.482 9 H HN 0.705 nan 8.280 nan 0.000 0.561 10 K N 3.243 123.475 120.400 -0.279 0.000 2.077 10 K HA -0.293 4.027 4.320 0.001 0.000 0.213 10 K C 1.895 178.579 176.600 0.141 0.000 1.051 10 K CA 2.286 58.526 56.287 -0.080 0.000 0.929 10 K CB 0.007 32.405 32.500 -0.170 0.000 0.715 10 K HN 0.724 nan 8.250 nan 0.000 0.451 11 E N 0.256 120.679 120.200 0.371 0.000 2.106 11 E HA -0.166 4.184 4.350 0.001 0.000 0.192 11 E C 1.915 178.670 176.600 0.260 0.000 0.984 11 E CA 0.899 57.500 56.400 0.336 0.000 0.806 11 E CB -0.003 29.911 29.700 0.357 0.000 0.750 11 E HN 0.352 nan 8.360 nan 0.000 0.458 12 A N 1.313 124.313 122.820 0.302 0.000 1.877 12 A HA -0.089 4.232 4.320 0.001 0.000 0.216 12 A C 2.429 180.161 177.584 0.247 0.000 1.186 12 A CA 1.821 53.965 52.037 0.179 0.000 0.620 12 A CB -0.903 18.161 19.000 0.106 0.000 0.822 12 A HN 0.418 nan 8.150 nan 0.000 0.443 13 A N -1.053 121.938 122.820 0.284 0.000 1.858 13 A HA -0.201 4.120 4.320 0.001 0.000 0.216 13 A C 2.178 179.921 177.584 0.264 0.000 1.190 13 A CA 2.184 54.435 52.037 0.358 0.000 0.617 13 A CB -0.610 18.576 19.000 0.312 0.000 0.827 13 A HN 0.522 nan 8.150 nan 0.000 0.443 14 Q N -0.131 119.788 119.800 0.199 0.000 2.124 14 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 14 Q C 2.009 178.109 176.000 0.166 0.000 0.977 14 Q CA 2.112 58.011 55.803 0.161 0.000 0.850 14 Q CB -0.616 28.197 28.738 0.124 0.000 0.901 14 Q HN 0.567 nan 8.270 nan 0.000 0.429 15 A N -0.692 122.230 122.820 0.170 0.000 1.877 15 A HA -0.131 4.190 4.320 0.001 0.000 0.216 15 A C 2.271 179.973 177.584 0.198 0.000 1.186 15 A CA 1.696 53.828 52.037 0.158 0.000 0.620 15 A CB -0.920 18.163 19.000 0.138 0.000 0.822 15 A HN 0.263 nan 8.150 nan 0.000 0.443 16 V N -0.076 119.973 119.914 0.224 0.000 2.343 16 V HA -0.251 3.870 4.120 0.001 0.000 0.247 16 V C 3.042 179.346 176.094 0.351 0.000 1.051 16 V CA 1.970 64.435 62.300 0.274 0.000 1.036 16 V CB -1.253 30.682 31.823 0.186 0.000 0.654 16 V HN 0.623 nan 8.190 nan 0.000 0.451 17 A N -0.269 122.736 122.820 0.309 0.000 1.902 17 A HA -0.232 4.089 4.320 0.001 0.000 0.217 17 A C 2.029 179.758 177.584 0.242 0.000 1.181 17 A CA 1.945 54.165 52.037 0.304 0.000 0.623 17 A CB -0.549 18.569 19.000 0.197 0.000 0.818 17 A HN 0.533 nan 8.150 nan 0.000 0.443 18 D N -0.000 120.510 120.400 0.184 0.000 2.117 18 D HA -0.007 4.634 4.640 0.001 0.000 0.198 18 D C 2.263 178.636 176.300 0.123 0.000 0.982 18 D CA 1.393 55.469 54.000 0.128 0.000 0.828 18 D CB -0.400 40.463 40.800 0.105 0.000 0.967 18 D HN 0.404 nan 8.370 nan 0.000 0.464 19 A N 0.666 123.600 122.820 0.190 0.000 1.902 19 A HA -0.191 4.130 4.320 0.001 0.000 0.217 19 A C 2.086 179.720 177.584 0.083 0.000 1.181 19 A CA 0.998 53.169 52.037 0.223 0.000 0.623 19 A CB -1.004 18.240 19.000 0.408 0.000 0.818 19 A HN 0.237 nan 8.150 nan 0.000 0.443 20 F N 1.527 121.312 119.950 -0.275 0.000 2.126 20 F HA -0.161 4.367 4.527 0.001 0.000 0.299 20 F C 2.416 178.020 175.800 -0.327 0.000 1.096 20 F CA 2.261 59.806 58.000 -0.758 0.000 1.255 20 F CB -0.746 37.954 39.000 -0.501 0.000 0.997 20 F HN 0.208 nan 8.300 nan 0.000 0.479 21 T N 0.269 114.727 114.554 -0.160 0.000 2.821 21 T HA -0.149 4.202 4.350 0.001 0.000 0.267 21 T C 2.121 176.706 174.700 -0.191 0.000 1.046 21 T CA 1.270 63.248 62.100 -0.203 0.000 1.139 21 T CB -0.272 68.568 68.868 -0.047 0.000 0.871 21 T HN 0.232 nan 8.240 nan 0.000 0.454 22 R N 0.464 120.897 120.500 -0.112 0.000 2.120 22 R HA 0.043 4.384 4.340 0.001 0.000 0.234 22 R C 2.467 178.706 176.300 -0.101 0.000 1.123 22 R CA 1.223 57.281 56.100 -0.069 0.000 0.975 22 R CB -0.183 30.116 30.300 -0.003 0.000 0.866 22 R HN 0.363 nan 8.270 nan 0.000 0.446 23 A N -0.671 122.049 122.820 -0.167 0.000 2.095 23 A HA -0.034 4.286 4.320 0.001 0.000 0.212 23 A C 1.791 179.231 177.584 -0.240 0.000 1.162 23 A CA 1.283 53.228 52.037 -0.153 0.000 0.753 23 A CB 0.167 19.124 19.000 -0.071 0.000 0.840 23 A HN 0.440 nan 8.150 nan 0.000 0.468 24 T N -6.577 107.724 114.554 -0.422 0.000 2.958 24 T HA 0.426 4.777 4.350 0.001 0.000 0.256 24 T C 1.434 175.952 174.700 -0.304 0.000 0.983 24 T CA 1.132 62.984 62.100 -0.413 0.000 0.924 24 T CB 0.410 68.850 68.868 -0.714 0.000 1.136 24 T HN 1.615 nan 8.240 nan 0.000 0.506 25 G N 1.821 110.449 108.800 -0.287 0.000 2.176 25 G HA2 -0.196 3.764 3.960 0.001 0.000 0.253 25 G HA3 -0.196 3.764 3.960 0.001 0.000 0.253 25 G C 0.009 174.807 174.900 -0.170 0.000 0.979 25 G CA 0.103 45.096 45.100 -0.179 0.000 0.641 25 G HN 0.683 nan 8.290 nan 0.000 0.530 26 I N 1.847 122.261 120.570 -0.260 0.000 2.416 26 I HA 0.258 4.429 4.170 0.001 0.000 0.288 26 I C 0.862 176.943 176.117 -0.059 0.000 1.051 26 I CA -0.440 60.775 61.300 -0.141 0.000 1.375 26 I CB 0.859 38.798 38.000 -0.101 0.000 1.407 26 I HN -0.056 nan 8.210 nan 0.000 0.516 27 K N 5.253 125.643 120.400 -0.016 0.000 2.154 27 K HA 0.565 4.886 4.320 0.001 0.000 0.264 27 K C -0.794 175.813 176.600 0.011 0.000 1.008 27 K CA -0.586 55.701 56.287 0.001 0.000 0.937 27 K CB 1.874 34.370 32.500 -0.008 0.000 1.002 27 K HN 0.295 nan 8.250 nan 0.000 0.469 28 V N 2.267 122.182 119.914 0.001 0.000 2.569 28 V HA 0.200 4.321 4.120 0.001 0.000 0.301 28 V C -0.443 175.632 176.094 -0.032 0.000 1.044 28 V CA -0.917 61.350 62.300 -0.055 0.000 0.874 28 V CB 1.777 33.538 31.823 -0.103 0.000 1.002 28 V HN 0.661 nan 8.190 nan 0.000 0.424 29 K N 5.528 125.907 120.400 -0.035 0.000 2.240 29 K HA 0.614 4.934 4.320 0.001 0.000 0.271 29 K C -1.246 175.358 176.600 0.006 0.000 1.018 29 K CA -0.553 55.731 56.287 -0.005 0.000 0.874 29 K CB 0.978 33.482 32.500 0.007 0.000 1.098 29 K HN 0.628 nan 8.250 nan 0.000 0.458 30 L N 4.371 125.604 121.223 0.018 0.000 2.264 30 L HA 0.256 4.597 4.340 0.001 0.000 0.289 30 L C -0.006 176.871 176.870 0.012 0.000 1.044 30 L CA -0.685 54.175 54.840 0.035 0.000 0.807 30 L CB 1.133 43.224 42.059 0.052 0.000 1.192 30 L HN 0.638 nan 8.230 nan 0.000 0.425 31 N N 2.444 121.143 118.700 -0.002 0.000 2.558 31 N HA 0.236 4.977 4.740 0.001 0.000 0.242 31 N C -1.146 174.312 175.510 -0.086 0.000 0.979 31 N CA -0.189 52.803 53.050 -0.096 0.000 0.931 31 N CB 1.372 39.707 38.487 -0.253 0.000 1.122 31 N HN 0.445 nan 8.380 nan 0.000 0.508 32 S N 1.384 117.050 115.700 -0.057 0.000 2.541 32 S HA 0.925 5.395 4.470 0.001 0.000 0.283 32 S C -0.219 174.350 174.600 -0.052 0.000 1.196 32 S CA -0.537 57.642 58.200 -0.036 0.000 1.062 32 S CB 1.618 64.799 63.200 -0.031 0.000 1.009 32 S HN 0.833 nan 8.310 nan 0.000 0.502 33 A N 2.037 124.842 122.820 -0.026 0.000 2.456 33 A HA 0.538 4.859 4.320 0.001 0.000 0.294 33 A C -1.391 176.205 177.584 0.019 0.000 1.057 33 A CA -1.183 50.844 52.037 -0.017 0.000 0.623 33 A CB 0.434 19.413 19.000 -0.035 0.000 1.338 33 A HN 0.805 nan 8.150 nan 0.000 0.464 34 K N 0.454 120.870 120.400 0.025 0.000 2.401 34 K HA 0.412 4.733 4.320 0.001 0.000 0.278 34 K C 1.085 177.750 176.600 0.108 0.000 1.018 34 K CA 0.403 56.716 56.287 0.044 0.000 0.981 34 K CB 0.762 33.283 32.500 0.035 0.000 0.933 34 K HN 1.200 nan 8.250 nan 0.000 0.477 35 G N 2.930 111.808 108.800 0.130 0.000 2.475 35 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 35 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 35 G C 0.768 175.840 174.900 0.286 0.000 1.125 35 G CA 0.831 46.114 45.100 0.306 0.000 0.755 35 G HN 0.819 nan 8.290 nan 0.000 0.565 36 D N -0.395 120.087 120.400 0.137 0.000 2.103 36 D HA -0.054 4.587 4.640 0.001 0.000 0.199 36 D C 2.456 178.784 176.300 0.048 0.000 0.978 36 D CA 0.604 54.651 54.000 0.079 0.000 0.829 36 D CB -0.212 40.621 40.800 0.053 0.000 0.981 36 D HN 0.206 nan 8.370 nan 0.000 0.464 37 Q N 0.509 120.338 119.800 0.049 0.000 2.046 37 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 37 Q C 2.538 178.554 176.000 0.027 0.000 0.975 37 Q CA 0.591 56.411 55.803 0.028 0.000 0.836 37 Q CB -0.238 28.512 28.738 0.020 0.000 0.896 37 Q HN 0.324 nan 8.270 nan 0.000 0.428 38 L N 0.049 121.310 121.223 0.063 0.000 2.127 38 L HA -0.199 4.142 4.340 0.001 0.000 0.211 38 L C 2.441 179.288 176.870 -0.038 0.000 1.089 38 L CA 1.169 56.065 54.840 0.092 0.000 0.757 38 L CB -0.534 41.693 42.059 0.279 0.000 0.899 38 L HN 0.160 nan 8.230 nan 0.000 0.434 39 A N -0.076 122.645 122.820 -0.165 0.000 1.930 39 A HA -0.007 4.314 4.320 0.001 0.000 0.215 39 A C 2.372 179.870 177.584 -0.143 0.000 1.176 39 A CA 1.286 53.127 52.037 -0.325 0.000 0.632 39 A CB -0.927 17.923 19.000 -0.249 0.000 0.819 39 A HN 0.410 nan 8.150 nan 0.000 0.445 40 G N -1.045 107.720 108.800 -0.058 0.000 2.448 40 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 40 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 40 G C 1.549 176.441 174.900 -0.013 0.000 1.135 40 G CA 0.931 46.014 45.100 -0.028 0.000 0.784 40 G HN 0.578 nan 8.290 nan 0.000 0.543 41 Q N -0.288 119.517 119.800 0.008 0.000 2.245 41 Q HA 0.103 4.444 4.340 0.001 0.000 0.201 41 Q C 2.400 178.431 176.000 0.052 0.000 0.955 41 Q CA 0.316 56.147 55.803 0.047 0.000 0.870 41 Q CB -0.092 28.698 28.738 0.086 0.000 0.945 41 Q HN 0.548 nan 8.270 nan 0.000 0.461 42 I N 0.521 121.092 120.570 0.001 0.000 2.315 42 I HA -0.270 3.901 4.170 0.001 0.000 0.248 42 I C 2.049 178.128 176.117 -0.063 0.000 1.117 42 I CA 1.092 62.348 61.300 -0.073 0.000 1.404 42 I CB -0.072 37.808 38.000 -0.199 0.000 1.071 42 I HN 0.125 nan 8.210 nan 0.000 0.419 43 K N 0.799 121.168 120.400 -0.052 0.000 2.025 43 K HA -0.161 4.160 4.320 0.001 0.000 0.207 43 K C 1.976 178.565 176.600 -0.019 0.000 1.049 43 K CA 1.352 57.617 56.287 -0.036 0.000 0.933 43 K CB -0.148 32.334 32.500 -0.029 0.000 0.714 43 K HN 0.333 nan 8.250 nan 0.000 0.438 44 E N 1.026 121.221 120.200 -0.009 0.000 2.110 44 E HA -0.197 4.154 4.350 0.001 0.000 0.193 44 E C 1.888 178.490 176.600 0.003 0.000 0.988 44 E CA 1.131 57.532 56.400 0.001 0.000 0.804 44 E CB 0.013 29.718 29.700 0.007 0.000 0.745 44 E HN 0.364 nan 8.360 nan 0.000 0.458 45 E N 0.371 120.575 120.200 0.006 0.000 2.204 45 E HA -0.026 4.325 4.350 0.001 0.000 0.194 45 E C 1.226 177.821 176.600 -0.008 0.000 0.989 45 E CA 0.290 56.694 56.400 0.008 0.000 0.824 45 E CB -0.113 29.598 29.700 0.017 0.000 0.756 45 E HN 0.266 nan 8.360 nan 0.000 0.477 46 G N 1.117 109.906 108.800 -0.018 0.000 2.578 46 G HA2 -0.452 3.508 3.960 0.001 0.000 0.275 46 G HA3 -0.452 3.508 3.960 0.001 0.000 0.275 46 G C 0.852 175.737 174.900 -0.025 0.000 1.271 46 G CA 0.314 45.401 45.100 -0.021 0.000 0.941 46 G HN 0.266 nan 8.290 nan 0.000 0.564 47 S N -0.228 115.461 115.700 -0.019 0.000 2.441 47 S HA -0.164 4.306 4.470 0.001 0.000 0.242 47 S C 1.836 176.425 174.600 -0.019 0.000 1.018 47 S CA 2.272 60.462 58.200 -0.018 0.000 0.988 47 S CB -0.253 62.941 63.200 -0.011 0.000 0.778 47 S HN 0.593 nan 8.310 nan 0.000 0.498 48 R N 1.122 121.613 120.500 -0.015 0.000 2.893 48 R HA 0.281 4.622 4.340 0.001 0.000 0.317 48 R C -0.131 176.162 176.300 -0.012 0.000 1.239 48 R CA -0.126 55.968 56.100 -0.010 0.000 1.128 48 R CB 0.585 30.884 30.300 -0.002 0.000 1.377 48 R HN 0.143 nan 8.270 nan 0.000 0.583 49 S N 0.888 116.568 115.700 -0.032 0.000 2.537 49 S HA 0.255 4.726 4.470 0.001 0.000 0.275 49 S C -1.634 172.931 174.600 -0.058 0.000 1.272 49 S CA -1.551 56.620 58.200 -0.049 0.000 1.050 49 S CB 0.994 64.126 63.200 -0.115 0.000 0.961 49 S HN 0.037 nan 8.310 nan 0.000 0.496 50 P HA 0.205 nan 4.420 nan 0.000 0.236 50 P C -0.288 176.987 177.300 -0.041 0.000 1.177 50 P CA 0.195 63.301 63.100 0.010 0.000 0.773 50 P CB 0.028 31.785 31.700 0.094 0.000 0.878 51 A N 0.395 123.065 122.820 -0.250 0.000 2.440 51 A HA 0.117 4.438 4.320 0.001 0.000 0.251 51 A C 0.852 178.314 177.584 -0.204 0.000 1.089 51 A CA 0.239 52.017 52.037 -0.432 0.000 0.779 51 A CB 0.116 18.368 19.000 -1.247 0.000 1.022 51 A HN -0.042 nan 8.150 nan 0.000 0.492 52 D N 0.651 120.991 120.400 -0.099 0.000 2.463 52 D HA 0.193 4.834 4.640 0.001 0.000 0.237 52 D C -0.203 176.101 176.300 0.006 0.000 1.013 52 D CA 1.038 55.012 54.000 -0.043 0.000 0.910 52 D CB 0.670 41.449 40.800 -0.034 0.000 1.080 52 D HN 0.260 nan 8.370 nan 0.000 0.498 53 V N 1.366 121.308 119.914 0.047 0.000 2.760 53 V HA 0.290 4.410 4.120 0.001 0.000 0.309 53 V C -1.403 174.858 176.094 0.278 0.000 1.077 53 V CA -0.938 61.456 62.300 0.156 0.000 0.910 53 V CB 2.857 34.800 31.823 0.199 0.000 1.008 53 V HN -0.071 nan 8.190 nan 0.000 0.424 54 F N 5.829 125.856 119.950 0.129 0.000 2.361 54 F HA 0.549 5.077 4.527 0.001 0.000 0.364 54 F C -0.966 174.984 175.800 0.251 0.000 1.117 54 F CA -1.209 56.895 58.000 0.172 0.000 1.071 54 F CB 0.884 39.946 39.000 0.102 0.000 1.188 54 F HN 0.533 nan 8.300 nan 0.000 0.464 55 Y N 5.788 125.956 120.300 -0.219 0.000 2.491 55 Y HA 0.454 5.004 4.550 0.001 0.000 0.334 55 Y C -0.396 175.160 175.900 -0.573 0.000 0.969 55 Y CA -0.927 57.019 58.100 -0.257 0.000 1.241 55 Y CB 0.504 38.962 38.460 -0.002 0.000 1.105 55 Y HN 0.537 nan 8.280 nan 0.000 0.503 56 S N 3.715 118.979 115.700 -0.726 0.000 2.608 56 S HA 0.298 4.768 4.470 0.001 0.000 0.291 56 S C 0.782 175.102 174.600 -0.466 0.000 1.146 56 S CA -0.574 57.160 58.200 -0.777 0.000 1.043 56 S CB 0.820 63.496 63.200 -0.874 0.000 1.037 56 S HN 0.766 nan 8.310 nan 0.000 0.520 57 E N 2.617 122.611 120.200 -0.344 0.000 2.479 57 E HA 0.065 4.415 4.350 0.001 0.000 0.193 57 E C 0.061 176.564 176.600 -0.162 0.000 1.049 57 E CA 0.035 56.283 56.400 -0.253 0.000 0.870 57 E CB 0.004 29.579 29.700 -0.208 0.000 0.944 57 E HN 0.749 nan 8.360 nan 0.000 0.492 58 Q N 0.236 119.945 119.800 -0.153 0.000 2.345 58 Q HA 0.276 4.617 4.340 0.001 0.000 0.275 58 Q C 0.195 176.105 176.000 -0.150 0.000 1.063 58 Q CA -0.757 54.984 55.803 -0.103 0.000 0.819 58 Q CB 1.382 30.092 28.738 -0.047 0.000 1.356 58 Q HN -0.154 nan 8.270 nan 0.000 0.418 59 I N 1.718 122.186 120.570 -0.170 0.000 2.315 59 I HA -0.069 4.102 4.170 0.001 0.000 0.248 59 I C -0.799 175.177 176.117 -0.234 0.000 1.117 59 I CA 0.063 61.166 61.300 -0.329 0.000 1.404 59 I CB -2.092 35.735 38.000 -0.288 0.000 1.071 59 I HN 0.565 nan 8.210 nan 0.000 0.419 60 P HA -0.104 nan 4.420 nan 0.000 0.221 60 P C 1.574 178.870 177.300 -0.007 0.000 1.145 60 P CA 1.551 64.631 63.100 -0.032 0.000 0.795 60 P CB 0.104 31.805 31.700 0.001 0.000 0.775 61 A N -1.093 121.738 122.820 0.019 0.000 1.970 61 A HA -0.057 4.264 4.320 0.001 0.000 0.216 61 A C 2.079 179.744 177.584 0.135 0.000 1.170 61 A CA 0.988 53.099 52.037 0.123 0.000 0.645 61 A CB -1.317 17.864 19.000 0.303 0.000 0.816 61 A HN 0.117 nan 8.150 nan 0.000 0.447 62 L N -0.865 120.366 121.223 0.014 0.000 2.109 62 L HA -0.091 4.249 4.340 0.001 0.000 0.207 62 L C 3.023 179.855 176.870 -0.062 0.000 1.086 62 L CA 0.871 55.659 54.840 -0.087 0.000 0.760 62 L CB -0.466 41.228 42.059 -0.609 0.000 0.910 62 L HN 0.415 nan 8.230 nan 0.000 0.437 63 A N -0.409 122.363 122.820 -0.080 0.000 1.933 63 A HA -0.175 4.145 4.320 0.001 0.000 0.218 63 A C 2.355 179.987 177.584 0.080 0.000 1.175 63 A CA 2.211 54.292 52.037 0.073 0.000 0.628 63 A CB -0.753 18.282 19.000 0.057 0.000 0.814 63 A HN 0.341 nan 8.150 nan 0.000 0.444 64 T N 0.478 115.057 114.554 0.043 0.000 2.701 64 T HA -0.070 4.281 4.350 0.001 0.000 0.263 64 T C 1.816 176.535 174.700 0.031 0.000 1.040 64 T CA 1.502 63.621 62.100 0.033 0.000 1.147 64 T CB -0.408 68.468 68.868 0.013 0.000 0.865 64 T HN 0.376 nan 8.240 nan 0.000 0.426 65 L N 0.924 122.160 121.223 0.021 0.000 2.127 65 L HA -0.105 4.235 4.340 0.001 0.000 0.211 65 L C 2.817 179.724 176.870 0.062 0.000 1.089 65 L CA 1.034 55.881 54.840 0.012 0.000 0.757 65 L CB -0.578 41.469 42.059 -0.019 0.000 0.899 65 L HN 0.275 nan 8.230 nan 0.000 0.434 66 S N -0.327 115.444 115.700 0.119 0.000 2.402 66 S HA -0.112 4.358 4.470 0.001 0.000 0.229 66 S C 2.122 176.781 174.600 0.098 0.000 1.021 66 S CA 1.054 59.344 58.200 0.150 0.000 0.974 66 S CB -0.033 63.327 63.200 0.266 0.000 0.800 66 S HN 0.437 nan 8.310 nan 0.000 0.484 67 A N 0.832 123.701 122.820 0.082 0.000 1.969 67 A HA 0.300 4.621 4.320 0.001 0.000 0.218 67 A C 2.134 179.741 177.584 0.039 0.000 1.169 67 A CA 1.505 53.576 52.037 0.058 0.000 0.635 67 A CB -0.880 18.150 19.000 0.050 0.000 0.810 67 A HN 0.718 nan 8.150 nan 0.000 0.445 68 A N -0.796 122.044 122.820 0.032 0.000 2.278 68 A HA 0.220 4.541 4.320 0.001 0.000 0.212 68 A C 0.655 178.250 177.584 0.019 0.000 1.213 68 A CA 0.300 52.348 52.037 0.018 0.000 0.840 68 A CB -0.480 18.524 19.000 0.006 0.000 0.866 68 A HN 0.494 nan 8.150 nan 0.000 0.489 69 N N -0.873 117.845 118.700 0.030 0.000 2.727 69 N HA -0.160 4.580 4.740 0.001 0.000 0.249 69 N C 0.348 175.871 175.510 0.022 0.000 1.048 69 N CA 1.052 54.119 53.050 0.029 0.000 0.714 69 N CB -1.471 37.028 38.487 0.020 0.000 0.959 69 N HN 0.597 nan 8.380 nan 0.000 0.544 70 L N -0.848 120.389 121.223 0.023 0.000 2.607 70 L HA 0.231 4.572 4.340 0.001 0.000 0.228 70 L C 0.701 177.584 176.870 0.022 0.000 1.123 70 L CA 0.334 55.180 54.840 0.009 0.000 0.890 70 L CB 0.185 42.235 42.059 -0.015 0.000 1.103 70 L HN 0.089 nan 8.230 nan 0.000 0.468 71 L N 0.399 121.653 121.223 0.053 0.000 2.307 71 L HA 0.328 4.669 4.340 0.001 0.000 0.284 71 L C 0.055 176.963 176.870 0.063 0.000 1.023 71 L CA -0.626 54.261 54.840 0.078 0.000 0.810 71 L CB 1.652 43.796 42.059 0.142 0.000 1.231 71 L HN -0.090 nan 8.230 nan 0.000 0.423 72 E N 6.161 126.395 120.200 0.057 0.000 2.257 72 E HA 0.176 4.527 4.350 0.001 0.000 0.278 72 E C -2.265 174.361 176.600 0.043 0.000 1.049 72 E CA -1.581 54.845 56.400 0.042 0.000 0.876 72 E CB 0.685 30.408 29.700 0.039 0.000 1.035 72 E HN 0.175 nan 8.360 nan 0.000 0.419 73 P HA -0.017 nan 4.420 nan 0.000 0.266 73 P C -0.702 176.605 177.300 0.012 0.000 1.195 73 P CA 0.334 63.440 63.100 0.009 0.000 0.768 73 P CB 0.545 32.243 31.700 -0.004 0.000 0.838 74 L N 4.394 125.618 121.223 0.002 0.000 2.344 74 L HA 0.492 4.833 4.340 0.001 0.000 0.272 74 L C -1.645 175.221 176.870 -0.006 0.000 1.035 74 L CA -2.412 52.432 54.840 0.007 0.000 0.807 74 L CB 0.968 43.035 42.059 0.012 0.000 1.237 74 L HN 0.279 nan 8.230 nan 0.000 0.442 75 P HA 0.051 nan 4.420 nan 0.000 0.272 75 P C 0.153 177.446 177.300 -0.012 0.000 1.223 75 P CA -0.295 62.804 63.100 -0.002 0.000 0.784 75 P CB 1.165 32.870 31.700 0.008 0.000 0.923 76 A N 2.864 125.674 122.820 -0.016 0.000 1.940 76 A HA -0.206 4.115 4.320 0.001 0.000 0.219 76 A C 2.283 179.857 177.584 -0.016 0.000 1.176 76 A CA 2.320 54.343 52.037 -0.023 0.000 0.631 76 A CB -1.620 17.367 19.000 -0.022 0.000 0.814 76 A HN 0.699 nan 8.150 nan 0.000 0.446 77 S N -1.051 114.645 115.700 -0.007 0.000 2.383 77 S HA -0.163 4.308 4.470 0.001 0.000 0.229 77 S C 1.834 176.434 174.600 -0.000 0.000 1.030 77 S CA 1.964 60.163 58.200 -0.001 0.000 1.002 77 S CB -1.115 62.088 63.200 0.004 0.000 0.829 77 S HN 0.497 nan 8.310 nan 0.000 0.467 78 T N 2.603 117.157 114.554 0.000 0.000 2.770 78 T HA 0.188 4.539 4.350 0.001 0.000 0.263 78 T C 1.760 176.456 174.700 -0.007 0.000 1.039 78 T CA 1.353 63.454 62.100 0.001 0.000 1.142 78 T CB -0.445 68.427 68.868 0.008 0.000 0.868 78 T HN 0.375 nan 8.240 nan 0.000 0.435 79 I N 1.658 122.216 120.570 -0.019 0.000 2.226 79 I HA -0.182 3.988 4.170 0.001 0.000 0.245 79 I C 2.425 178.523 176.117 -0.032 0.000 1.100 79 I CA 1.156 62.434 61.300 -0.037 0.000 1.374 79 I CB -0.373 37.584 38.000 -0.072 0.000 1.057 79 I HN 0.222 nan 8.210 nan 0.000 0.413 80 N N 0.790 119.475 118.700 -0.024 0.000 2.519 80 N HA -0.183 4.557 4.740 0.001 0.000 0.186 80 N C 1.687 177.197 175.510 0.000 0.000 1.062 80 N CA 0.815 53.855 53.050 -0.016 0.000 0.910 80 N CB 0.065 38.546 38.487 -0.011 0.000 0.958 80 N HN 0.242 nan 8.380 nan 0.000 0.445 81 E N -0.752 119.451 120.200 0.005 0.000 2.058 81 E HA -0.141 4.210 4.350 0.001 0.000 0.194 81 E C 1.232 177.844 176.600 0.020 0.000 0.997 81 E CA 1.783 58.196 56.400 0.021 0.000 0.801 81 E CB -0.402 29.304 29.700 0.009 0.000 0.746 81 E HN 0.628 nan 8.360 nan 0.000 0.450 82 T N -1.469 113.088 114.554 0.006 0.000 3.145 82 T HA 0.152 4.502 4.350 0.001 0.000 0.255 82 T C 0.812 175.504 174.700 -0.013 0.000 1.039 82 T CA -0.456 61.647 62.100 0.004 0.000 0.928 82 T CB 0.234 69.112 68.868 0.018 0.000 1.029 82 T HN -0.072 nan 8.240 nan 0.000 0.554 83 R N 1.026 121.513 120.500 -0.021 0.000 2.538 83 R HA 0.438 4.778 4.340 0.001 0.000 0.282 83 R C 0.073 176.352 176.300 -0.035 0.000 1.009 83 R CA 0.783 56.862 56.100 -0.036 0.000 1.063 83 R CB -0.243 30.037 30.300 -0.033 0.000 0.945 83 R HN 0.552 nan 8.270 nan 0.000 0.414 84 G N 2.619 111.394 108.800 -0.043 0.000 2.523 84 G HA2 0.211 4.172 3.960 0.001 0.000 0.291 84 G HA3 0.211 4.172 3.960 0.001 0.000 0.291 84 G C -1.719 173.158 174.900 -0.039 0.000 1.450 84 G CA -0.918 44.160 45.100 -0.037 0.000 0.790 84 G HN 0.381 nan 8.290 nan 0.000 0.496 85 K N 0.404 120.786 120.400 -0.029 0.000 2.349 85 K HA 0.541 4.862 4.320 0.001 0.000 0.289 85 K C 1.069 177.658 176.600 -0.018 0.000 1.064 85 K CA 1.062 57.334 56.287 -0.025 0.000 0.947 85 K CB 0.940 33.429 32.500 -0.019 0.000 1.007 85 K HN 1.686 nan 8.250 nan 0.000 0.478 86 G N 1.093 109.877 108.800 -0.027 0.000 2.195 86 G HA2 -0.223 3.738 3.960 0.001 0.000 0.224 86 G HA3 -0.223 3.738 3.960 0.001 0.000 0.224 86 G C -0.078 174.771 174.900 -0.084 0.000 0.990 86 G CA -0.161 44.932 45.100 -0.012 0.000 0.639 86 G HN 0.408 nan 8.290 nan 0.000 0.514 87 V N 2.347 122.168 119.914 -0.156 0.000 2.546 87 V HA 0.465 4.585 4.120 0.001 0.000 0.284 87 V C -1.330 174.600 176.094 -0.274 0.000 1.050 87 V CA -1.334 60.751 62.300 -0.358 0.000 0.981 87 V CB 1.250 32.941 31.823 -0.219 0.000 0.990 87 V HN 0.141 nan 8.190 nan 0.000 0.474 88 P HA 0.165 nan 4.420 nan 0.000 0.265 88 P C -0.978 176.328 177.300 0.009 0.000 1.193 88 P CA 0.175 63.271 63.100 -0.007 0.000 0.765 88 P CB 0.440 32.239 31.700 0.166 0.000 0.823 89 V N 2.438 122.290 119.914 -0.103 0.000 2.531 89 V HA 0.568 4.689 4.120 0.001 0.000 0.301 89 V C 0.113 175.843 176.094 -0.607 0.000 1.034 89 V CA -1.088 60.995 62.300 -0.361 0.000 0.865 89 V CB 1.756 33.450 31.823 -0.215 0.000 0.995 89 V HN 0.642 nan 8.190 nan 0.000 0.424 90 A N 3.261 125.376 122.820 -1.176 0.000 2.409 90 A HA 0.657 4.978 4.320 0.001 0.000 0.267 90 A C 1.452 178.750 177.584 -0.477 0.000 1.127 90 A CA 0.392 51.746 52.037 -1.139 0.000 0.795 90 A CB 0.733 18.649 19.000 -1.808 0.000 1.061 90 A HN 1.430 nan 8.150 nan 0.000 0.502 91 A N 2.909 125.584 122.820 -0.241 0.000 1.908 91 A HA -0.139 4.182 4.320 0.001 0.000 0.218 91 A C 1.750 179.259 177.584 -0.125 0.000 1.181 91 A CA 1.858 53.817 52.037 -0.131 0.000 0.627 91 A CB -0.295 18.677 19.000 -0.048 0.000 0.818 91 A HN 0.816 nan 8.150 nan 0.000 0.445 92 K N -0.771 119.555 120.400 -0.124 0.000 2.417 92 K HA 0.141 4.462 4.320 0.001 0.000 0.196 92 K C -0.406 176.123 176.600 -0.117 0.000 1.023 92 K CA 0.240 56.475 56.287 -0.086 0.000 1.122 92 K CB 0.164 32.644 32.500 -0.033 0.000 0.850 92 K HN 0.468 nan 8.250 nan 0.000 0.521 93 K N 1.215 121.489 120.400 -0.209 0.000 3.117 93 K HA -0.162 4.158 4.320 0.001 0.000 0.269 93 K C -0.464 176.049 176.600 -0.145 0.000 1.098 93 K CA 1.092 57.256 56.287 -0.205 0.000 0.785 93 K CB -1.411 31.015 32.500 -0.124 0.000 1.242 93 K HN 0.394 nan 8.250 nan 0.000 0.491 94 D N -0.347 119.959 120.400 -0.156 0.000 2.369 94 D HA 0.028 4.669 4.640 0.001 0.000 0.211 94 D C 0.621 177.014 176.300 0.156 0.000 1.077 94 D CA 0.075 54.081 54.000 0.009 0.000 0.842 94 D CB -0.045 40.803 40.800 0.080 0.000 0.947 94 D HN 0.520 nan 8.370 nan 0.000 0.509 95 W N -0.751 120.570 121.300 0.034 0.000 2.988 95 W HA 0.701 5.362 4.660 0.001 0.000 0.355 95 W C -2.118 174.412 176.519 0.018 0.000 1.233 95 W CA -1.371 55.998 57.345 0.041 0.000 1.176 95 W CB 0.916 30.414 29.460 0.063 0.000 1.477 95 W HN -0.261 nan 8.180 nan 0.000 0.582 96 V N 1.428 121.653 119.914 0.518 0.000 2.808 96 V HA 0.734 4.855 4.120 0.001 0.000 0.308 96 V C -0.395 175.945 176.094 0.409 0.000 1.099 96 V CA -0.405 62.092 62.300 0.327 0.000 0.920 96 V CB 1.275 33.172 31.823 0.124 0.000 1.014 96 V HN 1.009 nan 8.190 nan 0.000 0.425 97 A N 5.517 128.553 122.820 0.361 0.000 2.351 97 A HA 0.710 5.031 4.320 0.001 0.000 0.257 97 A C 0.318 177.987 177.584 0.143 0.000 1.087 97 A CA -0.056 52.124 52.037 0.238 0.000 0.798 97 A CB 0.727 19.813 19.000 0.143 0.000 1.033 97 A HN 1.046 nan 8.150 nan 0.000 0.488 98 L N 0.555 121.861 121.223 0.138 0.000 2.678 98 L HA 0.226 4.567 4.340 0.001 0.000 0.211 98 L C 0.826 177.767 176.870 0.119 0.000 1.043 98 L CA 0.829 55.734 54.840 0.110 0.000 0.881 98 L CB 0.143 42.274 42.059 0.120 0.000 1.361 98 L HN 0.876 nan 8.230 nan 0.000 0.484 99 S N -1.172 114.617 115.700 0.149 0.000 2.672 99 S HA 0.809 5.280 4.470 0.001 0.000 0.271 99 S C -0.698 173.991 174.600 0.149 0.000 1.171 99 S CA -0.204 58.082 58.200 0.143 0.000 0.817 99 S CB 2.006 65.247 63.200 0.068 0.000 1.150 99 S HN 0.097 nan 8.310 nan 0.000 0.478 100 G N -0.204 108.645 108.800 0.082 0.000 2.660 100 G HA2 0.698 4.659 3.960 0.001 0.000 0.294 100 G HA3 0.698 4.659 3.960 0.001 0.000 0.294 100 G C -1.727 173.168 174.900 -0.008 0.000 1.369 100 G CA -1.054 43.996 45.100 -0.084 0.000 0.912 100 G HN 0.744 nan 8.290 nan 0.000 0.479 101 R N -0.127 120.325 120.500 -0.079 0.000 2.664 101 R HA 0.741 5.082 4.340 0.001 0.000 0.286 101 R C -0.439 175.891 176.300 0.050 0.000 0.967 101 R CA -0.698 55.431 56.100 0.047 0.000 0.933 101 R CB 2.154 32.462 30.300 0.013 0.000 1.146 101 R HN 0.467 nan 8.270 nan 0.000 0.468 102 S N 0.831 116.644 115.700 0.188 0.000 2.532 102 S HA 0.424 4.894 4.470 0.001 0.000 0.301 102 S C -0.573 174.101 174.600 0.123 0.000 1.083 102 S CA -0.899 57.381 58.200 0.133 0.000 1.025 102 S CB 0.912 64.251 63.200 0.232 0.000 1.056 102 S HN 0.393 nan 8.310 nan 0.000 0.494 103 R N 2.084 122.616 120.500 0.055 0.000 2.390 103 R HA 0.505 4.846 4.340 0.001 0.000 0.291 103 R C -0.163 176.106 176.300 -0.051 0.000 1.070 103 R CA -0.244 55.872 56.100 0.027 0.000 1.014 103 R CB 1.022 31.332 30.300 0.016 0.000 1.007 103 R HN 0.595 nan 8.270 nan 0.000 0.466 104 V N -0.814 119.035 119.914 -0.108 0.000 3.181 104 V HA 0.597 4.718 4.120 0.001 0.000 0.308 104 V C -0.779 175.197 176.094 -0.198 0.000 1.214 104 V CA -0.948 61.176 62.300 -0.293 0.000 1.053 104 V CB 2.519 34.042 31.823 -0.501 0.000 1.069 104 V HN 0.312 nan 8.190 nan 0.000 0.441 105 V N 2.094 121.870 119.914 -0.230 0.000 2.326 105 V HA 0.492 4.613 4.120 0.001 0.000 0.281 105 V C 0.030 176.079 176.094 -0.076 0.000 1.015 105 V CA -0.453 61.756 62.300 -0.151 0.000 0.823 105 V CB 1.286 33.008 31.823 -0.167 0.000 1.009 105 V HN 0.918 nan 8.190 nan 0.000 0.436 106 V N 8.028 127.899 119.914 -0.073 0.000 2.546 106 V HA 0.658 4.778 4.120 0.001 0.000 0.284 106 V C -0.658 175.474 176.094 0.063 0.000 1.050 106 V CA 0.042 62.300 62.300 -0.069 0.000 0.981 106 V CB 1.136 32.920 31.823 -0.065 0.000 0.990 106 V HN 0.847 nan 8.190 nan 0.000 0.474 107 Y N 2.854 123.127 120.300 -0.043 0.000 2.609 107 Y HA 0.672 5.223 4.550 0.001 0.000 0.342 107 Y C -0.746 175.194 175.900 0.067 0.000 1.058 107 Y CA -1.860 56.254 58.100 0.023 0.000 1.055 107 Y CB 1.202 39.690 38.460 0.047 0.000 1.292 107 Y HN 0.514 nan 8.280 nan 0.000 0.476 108 D N 1.005 121.515 120.400 0.182 0.000 2.339 108 D HA 0.193 4.834 4.640 0.001 0.000 0.241 108 D C 0.615 177.026 176.300 0.185 0.000 1.183 108 D CA 0.154 54.225 54.000 0.118 0.000 0.859 108 D CB 1.595 42.462 40.800 0.111 0.000 1.067 108 D HN 0.771 nan 8.370 nan 0.000 0.484 109 T N 3.695 118.304 114.554 0.091 0.000 2.849 109 T HA -0.155 4.196 4.350 0.001 0.000 0.270 109 T C 1.733 176.523 174.700 0.150 0.000 1.066 109 T CA 1.041 63.235 62.100 0.157 0.000 1.130 109 T CB 0.056 68.980 68.868 0.093 0.000 0.864 109 T HN 0.434 nan 8.240 nan 0.000 0.481 110 R N 0.436 121.002 120.500 0.110 0.000 2.280 110 R HA 0.068 4.409 4.340 0.001 0.000 0.207 110 R C 2.033 178.379 176.300 0.077 0.000 1.043 110 R CA 0.661 56.806 56.100 0.075 0.000 1.006 110 R CB 0.104 30.421 30.300 0.028 0.000 0.885 110 R HN 0.169 nan 8.270 nan 0.000 0.467 111 K N -0.396 120.071 120.400 0.111 0.000 2.387 111 K HA 0.277 4.598 4.320 0.001 0.000 0.197 111 K C 0.359 177.032 176.600 0.122 0.000 1.127 111 K CA 0.570 56.919 56.287 0.104 0.000 0.950 111 K CB 0.825 33.391 32.500 0.109 0.000 1.017 111 K HN 0.016 nan 8.250 nan 0.000 0.519 112 L N 0.218 121.559 121.223 0.197 0.000 2.469 112 L HA 0.336 4.676 4.340 0.001 0.000 0.256 112 L C -0.554 176.436 176.870 0.200 0.000 1.006 112 L CA -0.888 54.051 54.840 0.164 0.000 0.832 112 L CB 2.256 44.398 42.059 0.139 0.000 1.421 112 L HN -0.104 nan 8.230 nan 0.000 0.410 113 S N -1.813 113.934 115.700 0.078 0.000 2.568 113 S HA 0.319 4.789 4.470 0.001 0.000 0.302 113 S C 0.490 175.040 174.600 -0.083 0.000 1.082 113 S CA -0.699 57.548 58.200 0.077 0.000 1.009 113 S CB 1.947 65.192 63.200 0.074 0.000 1.069 113 S HN 0.780 nan 8.310 nan 0.000 0.500 114 E N 1.465 121.616 120.200 -0.082 0.000 2.273 114 E HA -0.242 4.108 4.350 0.001 0.000 0.198 114 E C 1.572 178.136 176.600 -0.061 0.000 1.002 114 E CA 1.561 57.877 56.400 -0.141 0.000 0.828 114 E CB -0.197 29.496 29.700 -0.011 0.000 0.747 114 E HN 0.756 nan 8.360 nan 0.000 0.491 115 K N -0.422 119.969 120.400 -0.015 0.000 2.504 115 K HA -0.079 4.242 4.320 0.001 0.000 0.195 115 K C 0.618 177.225 176.600 0.012 0.000 1.036 115 K CA 1.066 57.357 56.287 0.006 0.000 0.984 115 K CB 0.320 32.830 32.500 0.017 0.000 0.788 115 K HN 0.090 nan 8.250 nan 0.000 0.488 116 D N 1.177 121.583 120.400 0.009 0.000 2.360 116 D HA 0.119 4.759 4.640 0.001 0.000 0.210 116 D C 0.493 176.882 176.300 0.149 0.000 1.047 116 D CA 0.147 54.181 54.000 0.056 0.000 0.854 116 D CB 0.350 41.178 40.800 0.047 0.000 0.936 116 D HN 0.184 nan 8.370 nan 0.000 0.514 117 L N 1.566 122.830 121.223 0.069 0.000 2.375 117 L HA 0.193 4.533 4.340 0.001 0.000 0.271 117 L C 0.917 177.815 176.870 0.047 0.000 1.107 117 L CA -0.713 54.190 54.840 0.104 0.000 0.806 117 L CB 0.884 42.913 42.059 -0.050 0.000 1.146 117 L HN -0.272 nan 8.230 nan 0.000 0.447 118 E N 1.791 121.947 120.200 -0.073 0.000 2.415 118 E HA 0.008 4.359 4.350 0.001 0.000 0.262 118 E C 0.353 176.864 176.600 -0.149 0.000 1.038 118 E CA 0.132 56.371 56.400 -0.269 0.000 0.921 118 E CB 0.832 29.992 29.700 -0.901 0.000 0.950 118 E HN 0.412 nan 8.360 nan 0.000 0.438 119 K N 0.296 120.624 120.400 -0.119 0.000 2.459 119 K HA 0.038 4.358 4.320 0.001 0.000 0.193 119 K C 0.554 177.113 176.600 -0.067 0.000 1.030 119 K CA 0.216 56.468 56.287 -0.059 0.000 1.026 119 K CB 0.396 32.859 32.500 -0.061 0.000 0.809 119 K HN 0.204 nan 8.250 nan 0.000 0.504 120 S N -0.420 115.199 115.700 -0.136 0.000 2.536 120 S HA 0.122 4.593 4.470 0.001 0.000 0.271 120 S C 0.194 174.700 174.600 -0.157 0.000 1.134 120 S CA -0.739 57.390 58.200 -0.119 0.000 0.897 120 S CB 1.985 65.115 63.200 -0.117 0.000 1.094 120 S HN -0.090 nan 8.310 nan 0.000 0.473 121 V N 5.909 125.798 119.914 -0.041 0.000 3.241 121 V HA 0.084 4.205 4.120 0.001 0.000 0.269 121 V C 1.402 177.601 176.094 0.175 0.000 1.151 121 V CA 1.564 63.964 62.300 0.167 0.000 1.158 121 V CB -0.748 31.125 31.823 0.083 0.000 0.764 121 V HN 0.831 nan 8.190 nan 0.000 0.508 122 L N -0.162 121.023 121.223 -0.063 0.000 2.341 122 L HA 0.065 4.405 4.340 0.001 0.000 0.214 122 L C 1.824 178.780 176.870 0.142 0.000 1.115 122 L CA 0.578 55.438 54.840 0.034 0.000 0.820 122 L CB -0.471 41.523 42.059 -0.109 0.000 0.944 122 L HN 0.326 nan 8.230 nan 0.000 0.452 123 N N -0.773 117.881 118.700 -0.076 0.000 2.521 123 N HA -0.087 4.654 4.740 0.001 0.000 0.188 123 N C 1.103 176.479 175.510 -0.223 0.000 1.146 123 N CA 0.664 53.629 53.050 -0.142 0.000 0.893 123 N CB 0.137 38.488 38.487 -0.226 0.000 0.975 123 N HN 0.341 nan 8.380 nan 0.000 0.451 124 Y N 0.431 120.683 120.300 -0.080 0.000 2.523 124 Y HA 0.252 4.803 4.550 0.001 0.000 0.279 124 Y C 1.562 177.421 175.900 -0.068 0.000 1.139 124 Y CA -0.333 57.578 58.100 -0.315 0.000 1.296 124 Y CB 0.115 38.377 38.460 -0.331 0.000 1.045 124 Y HN -0.055 nan 8.280 nan 0.000 0.538 125 A N 0.717 123.629 122.820 0.153 0.000 3.105 125 A HA 0.373 4.694 4.320 0.001 0.000 0.272 125 A C 0.461 178.125 177.584 0.134 0.000 1.466 125 A CA 0.138 52.230 52.037 0.092 0.000 1.101 125 A CB -1.304 17.693 19.000 -0.005 0.000 1.065 125 A HN 0.216 nan 8.150 nan 0.000 0.643 126 T N -4.756 109.855 114.554 0.094 0.000 2.907 126 T HA 0.578 4.929 4.350 0.001 0.000 0.290 126 T C -2.476 171.944 174.700 -0.466 0.000 1.066 126 T CA -1.816 60.205 62.100 -0.132 0.000 1.012 126 T CB 1.683 70.557 68.868 0.009 0.000 1.184 126 T HN -0.093 nan 8.240 nan 0.000 0.522 127 P HA -0.006 nan 4.420 nan 0.000 0.220 127 P C 1.378 178.512 177.300 -0.276 0.000 1.148 127 P CA 0.757 63.358 63.100 -0.832 0.000 0.803 127 P CB 0.104 31.455 31.700 -0.581 0.000 0.782 128 K N -1.213 119.071 120.400 -0.193 0.000 2.281 128 K HA -0.150 4.171 4.320 0.001 0.000 0.203 128 K C 0.376 176.732 176.600 -0.408 0.000 1.046 128 K CA 1.146 57.284 56.287 -0.249 0.000 0.938 128 K CB -0.302 32.067 32.500 -0.218 0.000 0.737 128 K HN 0.198 nan 8.250 nan 0.000 0.458 129 W N 1.694 122.979 121.300 -0.025 0.000 2.926 129 W HA 0.229 4.890 4.660 0.001 0.000 0.419 129 W C -0.322 176.249 176.519 0.086 0.000 0.993 129 W CA -0.882 56.500 57.345 0.062 0.000 2.025 129 W CB 0.435 29.979 29.460 0.141 0.000 1.152 129 W HN -0.183 nan 8.180 nan 0.000 0.659 130 K N 2.072 122.578 120.400 0.176 0.000 2.436 130 K HA -0.032 4.289 4.320 0.001 0.000 0.282 130 K C 0.717 177.408 176.600 0.153 0.000 1.044 130 K CA 0.667 57.086 56.287 0.220 0.000 1.028 130 K CB -0.214 32.410 32.500 0.205 0.000 0.919 130 K HN 0.130 nan 8.250 nan 0.000 0.474 131 N N 3.745 122.543 118.700 0.163 0.000 2.740 131 N HA -0.220 4.521 4.740 0.001 0.000 0.248 131 N C -0.473 175.125 175.510 0.146 0.000 1.062 131 N CA 1.067 54.192 53.050 0.124 0.000 0.704 131 N CB -0.669 37.864 38.487 0.076 0.000 0.968 131 N HN 0.751 nan 8.380 nan 0.000 0.547 132 R N -0.889 119.750 120.500 0.231 0.000 2.551 132 R HA 0.306 4.646 4.340 0.001 0.000 0.316 132 R C -0.152 176.391 176.300 0.406 0.000 0.934 132 R CA -0.217 56.059 56.100 0.293 0.000 1.117 132 R CB 1.009 31.465 30.300 0.261 0.000 1.626 132 R HN 0.170 nan 8.270 nan 0.000 0.513 133 I N 0.555 121.328 120.570 0.339 0.000 2.512 133 I HA 0.504 4.675 4.170 0.001 0.000 0.287 133 I C -0.468 175.772 176.117 0.204 0.000 1.069 133 I CA -0.587 60.834 61.300 0.202 0.000 1.056 133 I CB 1.792 39.834 38.000 0.069 0.000 1.229 133 I HN 0.057 nan 8.210 nan 0.000 0.429 134 G N 5.629 114.557 108.800 0.213 0.000 2.491 134 G HA2 0.659 4.619 3.960 0.001 0.000 0.327 134 G HA3 0.659 4.619 3.960 0.001 0.000 0.327 134 G C -1.713 173.368 174.900 0.302 0.000 1.189 134 G CA -0.387 44.901 45.100 0.314 0.000 0.956 134 G HN 0.774 nan 8.290 nan 0.000 0.491 135 Y N -2.972 117.324 120.300 -0.006 0.000 2.641 135 Y HA 0.566 5.117 4.550 0.001 0.000 0.333 135 Y C -1.191 174.549 175.900 -0.267 0.000 1.174 135 Y CA -1.783 56.221 58.100 -0.160 0.000 1.057 135 Y CB 1.087 39.383 38.460 -0.273 0.000 1.322 135 Y HN 0.430 nan 8.280 nan 0.000 0.457 136 V N 3.523 123.187 119.914 -0.417 0.000 2.239 136 V HA 0.283 4.403 4.120 0.001 0.000 0.267 136 V C -1.705 174.021 176.094 -0.614 0.000 1.056 136 V CA -1.478 60.565 62.300 -0.430 0.000 0.830 136 V CB 0.842 32.557 31.823 -0.180 0.000 1.090 136 V HN 0.813 nan 8.190 nan 0.000 0.459 137 P HA -0.173 nan 4.420 nan 0.000 0.218 137 P C 1.271 178.509 177.300 -0.102 0.000 1.146 137 P CA 1.786 64.621 63.100 -0.442 0.000 0.813 137 P CB 0.191 31.744 31.700 -0.245 0.000 0.778 138 T N -4.569 109.924 114.554 -0.103 0.000 3.060 138 T HA 0.088 4.439 4.350 0.001 0.000 0.249 138 T C 1.013 175.738 174.700 0.043 0.000 1.079 138 T CA -0.126 61.970 62.100 -0.007 0.000 1.013 138 T CB -0.637 68.210 68.868 -0.034 0.000 0.975 138 T HN 0.090 nan 8.240 nan 0.000 0.518 139 S N 0.557 116.286 115.700 0.049 0.000 2.562 139 S HA 0.438 4.909 4.470 0.001 0.000 0.281 139 S C 1.768 176.473 174.600 0.175 0.000 1.333 139 S CA -0.082 58.183 58.200 0.108 0.000 1.052 139 S CB 0.684 63.948 63.200 0.106 0.000 0.884 139 S HN 0.427 nan 8.310 nan 0.000 0.506 140 G N 2.913 111.800 108.800 0.145 0.000 2.448 140 G HA2 0.011 3.971 3.960 0.001 0.000 0.219 140 G HA3 0.011 3.971 3.960 0.001 0.000 0.219 140 G C 1.360 176.349 174.900 0.148 0.000 1.127 140 G CA 0.657 45.838 45.100 0.135 0.000 0.766 140 G HN 1.033 nan 8.290 nan 0.000 0.552 141 A N -0.106 122.821 122.820 0.180 0.000 2.030 141 A HA 0.326 4.647 4.320 0.001 0.000 0.215 141 A C 1.958 179.664 177.584 0.205 0.000 1.164 141 A CA 0.679 52.817 52.037 0.169 0.000 0.697 141 A CB -0.307 18.801 19.000 0.179 0.000 0.827 141 A HN 0.319 nan 8.150 nan 0.000 0.457 142 F N 0.058 120.077 119.950 0.114 0.000 2.234 142 F HA -0.069 4.459 4.527 0.001 0.000 0.299 142 F C 1.712 177.599 175.800 0.144 0.000 1.087 142 F CA 1.357 59.448 58.000 0.150 0.000 1.340 142 F CB -0.090 39.002 39.000 0.152 0.000 1.031 142 F HN 0.210 nan 8.300 nan 0.000 0.500 143 L N 0.416 121.754 121.223 0.192 0.000 2.056 143 L HA -0.131 4.209 4.340 0.001 0.000 0.207 143 L C 2.277 179.156 176.870 0.016 0.000 1.078 143 L CA 1.726 56.620 54.840 0.090 0.000 0.749 143 L CB -0.794 41.337 42.059 0.120 0.000 0.901 143 L HN 0.000 nan 8.230 nan 0.000 0.433 144 E N -0.672 119.549 120.200 0.035 0.000 2.204 144 E HA -0.262 4.089 4.350 0.001 0.000 0.194 144 E C 2.060 178.638 176.600 -0.036 0.000 0.989 144 E CA 0.986 57.392 56.400 0.011 0.000 0.824 144 E CB -0.071 29.647 29.700 0.030 0.000 0.756 144 E HN 0.556 nan 8.360 nan 0.000 0.477 145 Q N 0.790 120.549 119.800 -0.068 0.000 2.123 145 Q HA -0.031 4.310 4.340 0.001 0.000 0.199 145 Q C 2.065 177.940 176.000 -0.210 0.000 0.966 145 Q CA 0.943 56.658 55.803 -0.145 0.000 0.845 145 Q CB -0.190 28.460 28.738 -0.146 0.000 0.907 145 Q HN 0.272 nan 8.270 nan 0.000 0.439 146 I N -0.709 119.751 120.570 -0.184 0.000 2.142 146 I HA -0.265 3.906 4.170 0.001 0.000 0.240 146 I C 2.049 178.106 176.117 -0.101 0.000 1.078 146 I CA 0.954 62.175 61.300 -0.131 0.000 1.343 146 I CB -0.356 37.585 38.000 -0.098 0.000 1.046 146 I HN 0.065 nan 8.210 nan 0.000 0.405 147 V N 1.136 121.012 119.914 -0.064 0.000 2.324 147 V HA -0.356 3.765 4.120 0.001 0.000 0.250 147 V C 2.685 178.758 176.094 -0.034 0.000 1.060 147 V CA 2.181 64.467 62.300 -0.024 0.000 1.042 147 V CB -1.004 30.822 31.823 0.004 0.000 0.650 147 V HN 0.532 nan 8.190 nan 0.000 0.450 148 A N -0.519 122.261 122.820 -0.065 0.000 1.930 148 A HA -0.135 4.186 4.320 0.001 0.000 0.217 148 A C 2.143 179.664 177.584 -0.105 0.000 1.175 148 A CA 1.768 53.760 52.037 -0.074 0.000 0.627 148 A CB -0.490 18.458 19.000 -0.088 0.000 0.815 148 A HN 0.531 nan 8.150 nan 0.000 0.443 149 I N -0.626 119.846 120.570 -0.164 0.000 2.546 149 I HA -0.150 4.020 4.170 0.001 0.000 0.255 149 I C 2.188 178.246 176.117 -0.098 0.000 1.163 149 I CA 0.566 61.754 61.300 -0.187 0.000 1.457 149 I CB -0.070 37.739 38.000 -0.318 0.000 1.092 149 I HN 0.135 nan 8.210 nan 0.000 0.434 150 V N 0.928 120.807 119.914 -0.058 0.000 2.358 150 V HA -0.254 3.866 4.120 0.001 0.000 0.246 150 V C 2.324 178.426 176.094 0.014 0.000 1.047 150 V CA 1.768 64.070 62.300 0.003 0.000 1.035 150 V CB -0.565 31.288 31.823 0.050 0.000 0.658 150 V HN 0.377 nan 8.190 nan 0.000 0.452 151 K N -0.424 119.978 120.400 0.003 0.000 2.217 151 K HA 0.013 4.334 4.320 0.001 0.000 0.202 151 K C 1.855 178.450 176.600 -0.009 0.000 1.051 151 K CA 1.038 57.328 56.287 0.006 0.000 0.952 151 K CB -0.046 32.459 32.500 0.008 0.000 0.736 151 K HN 0.394 nan 8.250 nan 0.000 0.453 152 L N -0.134 121.071 121.223 -0.030 0.000 2.470 152 L HA 0.046 4.387 4.340 0.001 0.000 0.219 152 L C 1.638 178.485 176.870 -0.039 0.000 1.071 152 L CA 0.447 55.265 54.840 -0.037 0.000 0.850 152 L CB 0.246 42.271 42.059 -0.057 0.000 1.040 152 L HN -0.077 nan 8.230 nan 0.000 0.475 153 K N -0.018 120.356 120.400 -0.044 0.000 2.440 153 K HA 0.391 4.712 4.320 0.001 0.000 0.207 153 K C 0.488 177.078 176.600 -0.016 0.000 1.112 153 K CA 0.672 56.936 56.287 -0.038 0.000 1.036 153 K CB 1.710 34.172 32.500 -0.064 0.000 0.935 153 K HN 0.177 nan 8.250 nan 0.000 0.564 154 G N 2.151 110.949 108.800 -0.004 0.000 2.690 154 G HA2 -0.235 3.725 3.960 0.001 0.000 0.686 154 G HA3 -0.235 3.725 3.960 0.001 0.000 0.686 154 G C 0.454 175.375 174.900 0.035 0.000 1.277 154 G CA -0.004 45.108 45.100 0.020 0.000 0.799 154 G HN 0.135 nan 8.290 nan 0.000 0.613 155 E N 0.288 120.531 120.200 0.071 0.000 2.130 155 E HA -0.143 4.207 4.350 0.001 0.000 0.196 155 E C 2.751 179.385 176.600 0.056 0.000 0.998 155 E CA 2.290 58.745 56.400 0.091 0.000 0.806 155 E CB -0.256 29.539 29.700 0.159 0.000 0.738 155 E HN 1.188 nan 8.360 nan 0.000 0.459 156 A N 1.279 124.127 122.820 0.047 0.000 1.883 156 A HA -0.163 4.158 4.320 0.001 0.000 0.217 156 A C 2.453 180.063 177.584 0.042 0.000 1.186 156 A CA 2.103 54.165 52.037 0.041 0.000 0.624 156 A CB -0.961 18.059 19.000 0.033 0.000 0.822 156 A HN 0.446 nan 8.150 nan 0.000 0.444 157 A N -0.412 122.425 122.820 0.029 0.000 1.972 157 A HA 0.164 4.485 4.320 0.001 0.000 0.219 157 A C 2.457 180.074 177.584 0.054 0.000 1.169 157 A CA 2.078 54.130 52.037 0.026 0.000 0.635 157 A CB -0.885 18.106 19.000 -0.015 0.000 0.810 157 A HN 1.049 nan 8.150 nan 0.000 0.446 158 A N -0.547 122.298 122.820 0.041 0.000 1.873 158 A HA 0.011 4.331 4.320 0.001 0.000 0.215 158 A C 2.102 179.768 177.584 0.137 0.000 1.186 158 A CA 1.604 53.687 52.037 0.076 0.000 0.616 158 A CB -0.606 18.400 19.000 0.010 0.000 0.823 158 A HN 0.636 nan 8.150 nan 0.000 0.442 159 L N 0.009 121.280 121.223 0.080 0.000 2.131 159 L HA -0.108 4.233 4.340 0.001 0.000 0.210 159 L C 2.293 179.213 176.870 0.083 0.000 1.092 159 L CA 2.482 57.363 54.840 0.067 0.000 0.759 159 L CB -0.425 41.661 42.059 0.045 0.000 0.903 159 L HN 0.482 nan 8.230 nan 0.000 0.435 160 K N -1.691 118.771 120.400 0.104 0.000 2.057 160 K HA -0.260 4.061 4.320 0.001 0.000 0.206 160 K C 2.106 178.798 176.600 0.153 0.000 1.050 160 K CA 1.680 58.032 56.287 0.109 0.000 0.935 160 K CB -0.515 32.047 32.500 0.104 0.000 0.715 160 K HN 0.445 nan 8.250 nan 0.000 0.439 161 W N 1.524 122.817 121.300 -0.011 0.000 2.379 161 W HA -0.119 4.541 4.660 0.001 0.000 0.307 161 W C 1.472 177.978 176.519 -0.022 0.000 1.200 161 W CA 1.258 58.593 57.345 -0.017 0.000 1.297 161 W CB -0.261 29.173 29.460 -0.043 0.000 1.140 161 W HN 0.002 nan 8.180 nan 0.000 0.507 162 L N 0.426 121.629 121.223 -0.033 0.000 2.141 162 L HA -0.170 4.171 4.340 0.001 0.000 0.209 162 L C 2.440 179.204 176.870 -0.177 0.000 1.094 162 L CA 1.359 56.074 54.840 -0.209 0.000 0.763 162 L CB -0.733 41.308 42.059 -0.030 0.000 0.908 162 L HN -0.080 nan 8.230 nan 0.000 0.437 163 K N -0.150 120.204 120.400 -0.076 0.000 2.148 163 K HA -0.077 4.244 4.320 0.001 0.000 0.204 163 K C 2.090 178.639 176.600 -0.086 0.000 1.050 163 K CA 1.075 57.323 56.287 -0.065 0.000 0.942 163 K CB -0.241 32.250 32.500 -0.014 0.000 0.724 163 K HN 0.363 nan 8.250 nan 0.000 0.446 164 G N 1.308 110.076 108.800 -0.053 0.000 2.402 164 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 164 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 164 G C 1.469 176.342 174.900 -0.045 0.000 1.162 164 G CA 0.337 45.472 45.100 0.059 0.000 0.777 164 G HN 0.079 nan 8.290 nan 0.000 0.539 165 L N 0.065 121.098 121.223 -0.317 0.000 2.056 165 L HA -0.035 4.306 4.340 0.001 0.000 0.207 165 L C 2.777 179.413 176.870 -0.390 0.000 1.078 165 L CA 1.503 56.028 54.840 -0.524 0.000 0.749 165 L CB -0.255 41.179 42.059 -1.042 0.000 0.901 165 L HN 0.212 nan 8.230 nan 0.000 0.433 166 K N 0.138 120.372 120.400 -0.277 0.000 2.097 166 K HA -0.169 4.152 4.320 0.001 0.000 0.205 166 K C 2.008 178.515 176.600 -0.156 0.000 1.050 166 K CA 1.274 57.486 56.287 -0.125 0.000 0.938 166 K CB -0.029 32.416 32.500 -0.093 0.000 0.718 166 K HN 0.104 nan 8.250 nan 0.000 0.442 167 E N -0.509 119.536 120.200 -0.258 0.000 2.006 167 E HA -0.118 4.233 4.350 0.001 0.000 0.192 167 E C 1.805 178.061 176.600 -0.573 0.000 0.993 167 E CA 1.537 57.635 56.400 -0.503 0.000 0.808 167 E CB -0.164 29.049 29.700 -0.812 0.000 0.764 167 E HN 0.500 nan 8.360 nan 0.000 0.449 168 Y N -0.554 119.736 120.300 -0.016 0.000 2.458 168 Y HA 0.310 4.861 4.550 0.001 0.000 0.254 168 Y C 1.375 177.301 175.900 0.044 0.000 1.120 168 Y CA 0.046 58.160 58.100 0.023 0.000 1.282 168 Y CB 0.142 38.635 38.460 0.055 0.000 1.109 168 Y HN -0.080 nan 8.280 nan 0.000 0.526 169 G N 0.940 109.807 108.800 0.112 0.000 2.580 169 G HA2 0.371 4.331 3.960 0.001 0.000 0.278 169 G HA3 0.371 4.331 3.960 0.001 0.000 0.278 169 G C -1.004 174.020 174.900 0.207 0.000 1.212 169 G CA -0.645 44.543 45.100 0.146 0.000 0.939 169 G HN 0.060 nan 8.290 nan 0.000 0.513 170 K N 1.018 121.548 120.400 0.216 0.000 2.413 170 K HA 0.432 4.753 4.320 0.001 0.000 0.257 170 K C -2.583 173.761 176.600 -0.426 0.000 0.946 170 K CA -1.953 54.288 56.287 -0.077 0.000 0.823 170 K CB 2.608 35.030 32.500 -0.130 0.000 1.109 170 K HN 0.257 nan 8.250 nan 0.000 0.427 171 P HA 0.205 nan 4.420 nan 0.000 0.288 171 P C -1.491 175.222 177.300 -0.977 0.000 1.267 171 P CA -0.384 62.056 63.100 -1.101 0.000 0.815 171 P CB 0.792 31.991 31.700 -0.835 0.000 0.989 172 Y N 0.228 120.231 120.300 -0.495 0.000 2.425 172 Y HA 0.443 4.994 4.550 0.001 0.000 0.344 172 Y C 1.252 176.972 175.900 -0.300 0.000 0.969 172 Y CA -0.853 57.057 58.100 -0.316 0.000 1.052 172 Y CB 1.947 40.248 38.460 -0.265 0.000 1.215 172 Y HN 0.424 nan 8.280 nan 0.000 0.451 173 A N 2.635 125.410 122.820 -0.075 0.000 2.252 173 A HA 0.164 4.485 4.320 0.001 0.000 0.207 173 A C 0.548 178.085 177.584 -0.080 0.000 1.194 173 A CA 0.723 52.703 52.037 -0.096 0.000 0.809 173 A CB -0.313 18.642 19.000 -0.076 0.000 0.814 173 A HN 0.613 nan 8.150 nan 0.000 0.482 174 K N -1.643 118.707 120.400 -0.083 0.000 2.598 174 K HA 0.192 4.513 4.320 0.001 0.000 0.271 174 K C -0.381 176.096 176.600 -0.206 0.000 0.947 174 K CA -0.682 55.533 56.287 -0.120 0.000 0.854 174 K CB 0.685 33.120 32.500 -0.108 0.000 1.401 174 K HN 0.004 nan 8.250 nan 0.000 0.415 175 N N 0.595 119.118 118.700 -0.294 0.000 2.223 175 N HA -0.149 4.591 4.740 0.001 0.000 0.185 175 N C 1.387 176.523 175.510 -0.624 0.000 1.016 175 N CA 1.910 54.660 53.050 -0.500 0.000 0.863 175 N CB -0.093 37.911 38.487 -0.803 0.000 0.983 175 N HN 0.648 nan 8.380 nan 0.000 0.429 176 S N 0.351 115.713 115.700 -0.564 0.000 2.348 176 S HA -0.080 4.390 4.470 0.001 0.000 0.221 176 S C 2.221 176.589 174.600 -0.386 0.000 1.033 176 S CA 1.262 59.186 58.200 -0.459 0.000 1.010 176 S CB -0.876 62.153 63.200 -0.284 0.000 0.891 176 S HN 0.026 nan 8.310 nan 0.000 0.442 177 V N 2.768 122.493 119.914 -0.316 0.000 2.392 177 V HA -0.149 3.972 4.120 0.001 0.000 0.249 177 V C 3.113 178.878 176.094 -0.547 0.000 1.059 177 V CA 1.752 63.866 62.300 -0.309 0.000 1.051 177 V CB -1.593 30.129 31.823 -0.169 0.000 0.658 177 V HN 0.700 nan 8.190 nan 0.000 0.455 178 A N -0.269 122.168 122.820 -0.639 0.000 1.897 178 A HA -0.106 4.215 4.320 0.001 0.000 0.215 178 A C 2.125 179.372 177.584 -0.561 0.000 1.181 178 A CA 1.751 53.252 52.037 -0.893 0.000 0.620 178 A CB -0.473 18.209 19.000 -0.530 0.000 0.821 178 A HN 0.445 nan 8.150 nan 0.000 0.443 179 L N 0.777 121.735 121.223 -0.442 0.000 1.976 179 L HA -0.241 4.100 4.340 0.001 0.000 0.209 179 L C 2.726 179.383 176.870 -0.356 0.000 1.071 179 L CA 2.835 57.458 54.840 -0.361 0.000 0.746 179 L CB -0.915 40.889 42.059 -0.426 0.000 0.890 179 L HN 0.670 nan 8.230 nan 0.000 0.432 180 Q N -0.843 118.716 119.800 -0.401 0.000 2.368 180 Q HA -0.148 4.192 4.340 0.001 0.000 0.210 180 Q C 1.811 177.680 176.000 -0.218 0.000 0.982 180 Q CA 1.450 57.069 55.803 -0.306 0.000 0.884 180 Q CB -0.556 28.021 28.738 -0.269 0.000 0.933 180 Q HN 0.574 nan 8.270 nan 0.000 0.460 181 A N 1.034 123.676 122.820 -0.297 0.000 1.903 181 A HA 0.012 4.333 4.320 0.001 0.000 0.213 181 A C 2.266 179.767 177.584 -0.139 0.000 1.185 181 A CA 0.942 52.830 52.037 -0.247 0.000 0.628 181 A CB -0.366 18.341 19.000 -0.489 0.000 0.830 181 A HN 0.222 nan 8.150 nan 0.000 0.446 182 V N 0.384 120.212 119.914 -0.145 0.000 2.515 182 V HA -0.155 3.965 4.120 0.001 0.000 0.250 182 V C 2.293 178.388 176.094 0.001 0.000 1.058 182 V CA 1.777 64.049 62.300 -0.045 0.000 1.064 182 V CB -0.663 31.140 31.823 -0.033 0.000 0.675 182 V HN 0.479 nan 8.190 nan 0.000 0.461 183 E N 0.617 120.817 120.200 0.000 0.000 2.274 183 E HA -0.117 4.234 4.350 0.001 0.000 0.194 183 E C 1.461 178.107 176.600 0.077 0.000 0.996 183 E CA 0.696 57.169 56.400 0.122 0.000 0.840 183 E CB -0.176 29.607 29.700 0.137 0.000 0.772 183 E HN 0.602 nan 8.360 nan 0.000 0.491 184 N N -0.543 118.157 118.700 -0.000 0.000 2.336 184 N HA 0.061 4.802 4.740 0.001 0.000 0.189 184 N C 0.712 176.199 175.510 -0.038 0.000 1.113 184 N CA 0.762 53.801 53.050 -0.019 0.000 0.858 184 N CB 0.967 39.442 38.487 -0.020 0.000 0.970 184 N HN 0.171 nan 8.380 nan 0.000 0.471 185 G N 0.704 109.484 108.800 -0.034 0.000 2.198 185 G HA2 -0.303 3.657 3.960 0.001 0.000 0.257 185 G HA3 -0.303 3.657 3.960 0.001 0.000 0.257 185 G C 0.643 175.545 174.900 0.004 0.000 1.042 185 G CA 0.401 45.487 45.100 -0.023 0.000 0.791 185 G HN 0.431 nan 8.290 nan 0.000 0.502 186 E N -1.615 118.593 120.200 0.013 0.000 2.276 186 E HA 0.379 4.730 4.350 0.001 0.000 0.193 186 E C 0.722 177.367 176.600 0.075 0.000 0.983 186 E CA 0.846 57.270 56.400 0.040 0.000 0.861 186 E CB 0.982 30.709 29.700 0.044 0.000 0.817 186 E HN 0.475 nan 8.360 nan 0.000 0.485 187 V N 0.968 120.929 119.914 0.078 0.000 2.851 187 V HA 0.030 4.151 4.120 0.001 0.000 0.307 187 V C -0.668 175.496 176.094 0.117 0.000 1.129 187 V CA -0.585 61.787 62.300 0.120 0.000 0.932 187 V CB 2.086 34.016 31.823 0.179 0.000 1.024 187 V HN -0.027 nan 8.190 nan 0.000 0.426 188 D N 3.798 124.291 120.400 0.155 0.000 2.149 188 D HA 0.096 4.737 4.640 0.001 0.000 0.198 188 D C 0.540 176.975 176.300 0.224 0.000 0.990 188 D CA 1.900 56.014 54.000 0.191 0.000 0.839 188 D CB 0.308 41.246 40.800 0.229 0.000 0.948 188 D HN 0.844 nan 8.370 nan 0.000 0.460 189 A N -0.948 121.996 122.820 0.206 0.000 2.581 189 A HA 0.773 5.094 4.320 0.001 0.000 0.290 189 A C -1.664 175.951 177.584 0.051 0.000 1.119 189 A CA -0.060 52.059 52.037 0.136 0.000 0.670 189 A CB 1.585 20.662 19.000 0.128 0.000 1.280 189 A HN 0.156 nan 8.150 nan 0.000 0.425 190 A N -0.444 122.363 122.820 -0.022 0.000 2.574 190 A HA 0.660 4.981 4.320 0.001 0.000 0.297 190 A C -2.006 175.534 177.584 -0.073 0.000 1.062 190 A CA -0.446 51.571 52.037 -0.033 0.000 0.686 190 A CB 1.008 19.974 19.000 -0.056 0.000 1.285 190 A HN 1.108 nan 8.150 nan 0.000 0.403 191 L N 2.735 123.942 121.223 -0.026 0.000 2.261 191 L HA 0.650 4.991 4.340 0.001 0.000 0.289 191 L C 0.220 177.120 176.870 0.051 0.000 1.059 191 L CA 0.286 55.134 54.840 0.014 0.000 0.816 191 L CB 0.043 42.182 42.059 0.135 0.000 1.191 191 L HN 0.697 nan 8.230 nan 0.000 0.431 192 I N -0.247 120.333 120.570 0.017 0.000 3.550 192 I HA 0.619 4.790 4.170 0.001 0.000 0.307 192 I C -0.667 175.483 176.117 0.055 0.000 1.178 192 I CA -1.148 60.170 61.300 0.030 0.000 1.001 192 I CB 1.928 39.904 38.000 -0.041 0.000 1.360 192 I HN 0.192 nan 8.210 nan 0.000 0.477 193 N N 2.716 121.471 118.700 0.092 0.000 2.487 193 N HA 0.180 4.921 4.740 0.001 0.000 0.292 193 N C 0.614 176.115 175.510 -0.016 0.000 1.108 193 N CA -0.396 52.681 53.050 0.045 0.000 0.956 193 N CB 1.352 39.819 38.487 -0.034 0.000 1.176 193 N HN 0.782 nan 8.380 nan 0.000 0.484 194 N N 2.324 121.086 118.700 0.105 0.000 2.069 194 N HA -0.266 4.474 4.740 0.001 0.000 0.191 194 N C 1.385 177.073 175.510 0.296 0.000 1.031 194 N CA 1.930 55.119 53.050 0.231 0.000 0.852 194 N CB -0.654 38.102 38.487 0.448 0.000 1.018 194 N HN 0.732 nan 8.380 nan 0.000 0.423 195 Y N -1.313 119.077 120.300 0.151 0.000 2.574 195 Y HA 0.092 4.642 4.550 0.001 0.000 0.294 195 Y C 1.974 177.908 175.900 0.058 0.000 1.142 195 Y CA 0.044 58.173 58.100 0.048 0.000 1.314 195 Y CB -1.241 37.109 38.460 -0.182 0.000 0.991 195 Y HN -0.017 nan 8.280 nan 0.000 0.555 196 Y N -1.353 118.709 120.300 -0.398 0.000 2.293 196 Y HA -0.191 4.359 4.550 0.001 0.000 0.291 196 Y C 2.130 178.016 175.900 -0.023 0.000 1.137 196 Y CA 0.956 58.906 58.100 -0.250 0.000 1.202 196 Y CB -0.262 38.000 38.460 -0.330 0.000 0.990 196 Y HN 0.365 nan 8.280 nan 0.000 0.537 197 W N -0.267 121.053 121.300 0.034 0.000 2.523 197 W HA -0.069 4.592 4.660 0.002 0.000 0.278 197 W C 1.893 178.432 176.519 0.034 0.000 1.236 197 W CA 1.489 58.839 57.345 0.008 0.000 1.306 197 W CB -0.315 29.073 29.460 -0.121 0.000 1.101 197 W HN 0.088 nan 8.180 nan 0.000 0.577 198 H N -0.656 118.625 119.070 0.352 0.000 2.395 198 H HA 0.008 4.565 4.556 0.001 0.000 0.299 198 H C 2.309 177.730 175.328 0.155 0.000 1.070 198 H CA 1.986 58.185 56.048 0.253 0.000 1.356 198 H CB -0.377 29.497 29.762 0.186 0.000 1.401 198 H HN 0.161 nan 8.280 nan 0.000 0.524 199 A N 0.496 123.452 122.820 0.227 0.000 1.898 199 A HA -0.154 4.166 4.320 0.001 0.000 0.216 199 A C 2.039 179.706 177.584 0.139 0.000 1.181 199 A CA 1.149 53.307 52.037 0.202 0.000 0.620 199 A CB -0.785 18.314 19.000 0.165 0.000 0.819 199 A HN 0.412 nan 8.150 nan 0.000 0.442 200 F N 1.202 121.093 119.950 -0.099 0.000 2.046 200 F HA -0.114 4.413 4.527 0.001 0.000 0.297 200 F C 2.602 178.230 175.800 -0.285 0.000 1.123 200 F CA 1.213 59.097 58.000 -0.194 0.000 1.199 200 F CB -0.877 37.956 39.000 -0.279 0.000 0.972 200 F HN 0.251 nan 8.300 nan 0.000 0.474 201 A N 0.518 123.026 122.820 -0.520 0.000 1.892 201 A HA -0.295 4.026 4.320 0.001 0.000 0.218 201 A C 2.413 179.790 177.584 -0.345 0.000 1.188 201 A CA 2.192 53.838 52.037 -0.652 0.000 0.631 201 A CB -1.029 17.400 19.000 -0.952 0.000 0.822 201 A HN 0.525 nan 8.150 nan 0.000 0.447 202 R N -0.683 119.730 120.500 -0.144 0.000 2.120 202 R HA -0.138 4.203 4.340 0.001 0.000 0.234 202 R C 2.183 178.417 176.300 -0.110 0.000 1.123 202 R CA 1.654 57.710 56.100 -0.073 0.000 0.975 202 R CB -0.199 30.131 30.300 0.051 0.000 0.866 202 R HN 0.628 nan 8.270 nan 0.000 0.446 203 E N 0.216 120.341 120.200 -0.125 0.000 2.076 203 E HA -0.118 4.232 4.350 0.001 0.000 0.190 203 E C 1.297 177.778 176.600 -0.198 0.000 0.979 203 E CA 0.855 57.184 56.400 -0.119 0.000 0.807 203 E CB 0.288 29.951 29.700 -0.061 0.000 0.761 203 E HN 0.192 nan 8.360 nan 0.000 0.454 204 K N -0.343 119.842 120.400 -0.358 0.000 2.098 204 K HA 0.086 4.407 4.320 0.001 0.000 0.203 204 K C 0.772 177.186 176.600 -0.309 0.000 1.051 204 K CA 0.959 57.004 56.287 -0.405 0.000 0.957 204 K CB 0.128 32.179 32.500 -0.748 0.000 0.738 204 K HN 0.219 nan 8.250 nan 0.000 0.447 205 G N 1.035 109.648 108.800 -0.311 0.000 3.448 205 G HA2 -0.173 3.787 3.960 0.001 0.000 0.685 205 G HA3 -0.173 3.787 3.960 0.001 0.000 0.685 205 G C 0.275 175.028 174.900 -0.245 0.000 1.151 205 G CA -0.136 44.832 45.100 -0.219 0.000 1.023 205 G HN -0.040 nan 8.290 nan 0.000 0.499 206 V N 2.346 122.140 119.914 -0.199 0.000 2.636 206 V HA -0.214 3.907 4.120 0.001 0.000 0.258 206 V C 2.558 178.592 176.094 -0.099 0.000 1.092 206 V CA 2.990 65.198 62.300 -0.154 0.000 1.110 206 V CB -0.018 31.789 31.823 -0.027 0.000 0.685 206 V HN 0.776 nan 8.190 nan 0.000 0.481 207 Q N -0.219 119.525 119.800 -0.093 0.000 2.369 207 Q HA -0.074 4.267 4.340 0.001 0.000 0.206 207 Q C 1.586 177.518 176.000 -0.114 0.000 0.963 207 Q CA 1.516 57.279 55.803 -0.068 0.000 0.894 207 Q CB -0.457 28.251 28.738 -0.050 0.000 0.965 207 Q HN 0.836 nan 8.270 nan 0.000 0.475 208 N N -0.663 117.928 118.700 -0.182 0.000 2.236 208 N HA 0.078 4.818 4.740 0.001 0.000 0.196 208 N C -0.563 174.708 175.510 -0.399 0.000 1.114 208 N CA -0.140 52.763 53.050 -0.246 0.000 0.859 208 N CB 1.078 39.435 38.487 -0.217 0.000 0.982 208 N HN -0.135 nan 8.380 nan 0.000 0.493 209 V N 1.630 121.336 119.914 -0.347 0.000 2.394 209 V HA 0.110 4.231 4.120 0.001 0.000 0.282 209 V C 0.550 176.529 176.094 -0.191 0.000 1.031 209 V CA -0.591 61.530 62.300 -0.298 0.000 0.881 209 V CB 1.243 32.908 31.823 -0.262 0.000 0.982 209 V HN 0.344 nan 8.190 nan 0.000 0.451 210 H N 1.760 120.899 119.070 0.115 0.000 2.465 210 H HA 0.031 4.588 4.556 0.001 0.000 0.289 210 H C 1.277 176.660 175.328 0.091 0.000 1.022 210 H CA 1.016 57.120 56.048 0.093 0.000 1.340 210 H CB 0.160 29.966 29.762 0.072 0.000 1.437 210 H HN 0.694 nan 8.280 nan 0.000 0.539 211 T N 0.226 114.941 114.554 0.268 0.000 2.816 211 T HA 0.526 4.876 4.350 0.001 0.000 0.282 211 T C 0.484 175.241 174.700 0.097 0.000 0.993 211 T CA -0.825 61.355 62.100 0.134 0.000 0.994 211 T CB 2.202 71.188 68.868 0.197 0.000 1.025 211 T HN 0.043 nan 8.240 nan 0.000 0.529 212 R N -0.350 119.868 120.500 -0.471 0.000 2.752 212 R HA 0.516 4.857 4.340 0.001 0.000 0.271 212 R C -1.181 174.595 176.300 -0.873 0.000 1.026 212 R CA -0.878 54.755 56.100 -0.779 0.000 0.901 212 R CB 1.385 31.344 30.300 -0.569 0.000 1.243 212 R HN 0.676 nan 8.270 nan 0.000 0.463 213 L N 1.084 121.857 121.223 -0.751 0.000 2.309 213 L HA 0.501 4.841 4.340 0.001 0.000 0.282 213 L C 0.339 177.178 176.870 -0.052 0.000 1.036 213 L CA -0.562 54.019 54.840 -0.432 0.000 0.806 213 L CB 1.419 43.160 42.059 -0.530 0.000 1.220 213 L HN 0.511 nan 8.230 nan 0.000 0.429 214 N N 1.874 120.530 118.700 -0.073 0.000 2.372 214 N HA 0.500 5.240 4.740 0.001 0.000 0.291 214 N C -1.712 173.664 175.510 -0.224 0.000 1.024 214 N CA -0.539 52.528 53.050 0.029 0.000 0.873 214 N CB 1.300 39.810 38.487 0.038 0.000 1.206 214 N HN 0.268 nan 8.380 nan 0.000 0.486 215 F N 2.977 122.953 119.950 0.044 0.000 2.449 215 F HA 0.214 4.742 4.527 0.001 0.000 0.342 215 F C 1.404 177.217 175.800 0.023 0.000 1.127 215 F CA -0.892 57.125 58.000 0.027 0.000 0.975 215 F CB 1.661 40.670 39.000 0.016 0.000 1.146 215 F HN 0.294 nan 8.300 nan 0.000 0.444 216 V N 1.187 121.189 119.914 0.148 0.000 2.358 216 V HA -0.033 4.088 4.120 0.001 0.000 0.246 216 V C 1.487 177.653 176.094 0.120 0.000 1.047 216 V CA 0.743 63.112 62.300 0.115 0.000 1.035 216 V CB -0.976 30.890 31.823 0.072 0.000 0.658 216 V HN 0.923 nan 8.190 nan 0.000 0.452 217 R N -1.707 118.847 120.500 0.090 0.000 3.840 217 R HA -0.277 4.064 4.340 0.001 0.000 0.475 217 R C 0.734 177.060 176.300 0.043 0.000 0.241 217 R CA 0.979 57.081 56.100 0.003 0.000 1.492 217 R CB -1.573 28.658 30.300 -0.115 0.000 1.021 217 R HN 0.709 nan 8.270 nan 0.000 0.556 218 H N 1.637 120.706 119.070 -0.000 0.000 2.776 218 H HA -0.152 4.405 4.556 0.001 0.000 0.300 218 H C 0.211 175.528 175.328 -0.018 0.000 1.161 218 H CA 1.498 57.540 56.048 -0.010 0.000 1.147 218 H CB -0.771 28.984 29.762 -0.012 0.000 1.366 218 H HN 0.509 nan 8.280 nan 0.000 0.397 219 R N -1.758 118.773 120.500 0.051 0.000 3.953 219 R HA -0.193 4.148 4.340 0.001 0.000 0.340 219 R C 0.124 176.430 176.300 0.010 0.000 1.195 219 R CA 1.242 57.356 56.100 0.023 0.000 0.929 219 R CB -2.250 28.064 30.300 0.023 0.000 1.402 219 R HN 0.620 nan 8.270 nan 0.000 0.540 220 D N 0.572 120.983 120.400 0.019 0.000 2.400 220 D HA 0.111 4.751 4.640 0.001 0.000 0.238 220 D C -1.117 175.148 176.300 -0.059 0.000 1.157 220 D CA -1.295 52.693 54.000 -0.020 0.000 0.889 220 D CB 0.817 41.614 40.800 -0.006 0.000 1.199 220 D HN -0.114 nan 8.370 nan 0.000 0.436 221 P HA 0.034 nan 4.420 nan 0.000 0.222 221 P C 0.914 178.122 177.300 -0.153 0.000 1.147 221 P CA 0.869 63.878 63.100 -0.152 0.000 0.790 221 P CB 0.212 31.768 31.700 -0.240 0.000 0.780 222 G N -0.574 108.148 108.800 -0.130 0.000 2.920 222 G HA2 0.061 4.021 3.960 0.001 0.000 0.208 222 G HA3 0.061 4.021 3.960 0.001 0.000 0.208 222 G C 1.149 176.030 174.900 -0.032 0.000 1.159 222 G CA 0.475 45.524 45.100 -0.085 0.000 0.784 222 G HN 0.304 nan 8.290 nan 0.000 0.535 223 A N 0.058 122.864 122.820 -0.023 0.000 2.379 223 A HA 0.491 4.811 4.320 0.001 0.000 0.236 223 A C 0.760 178.332 177.584 -0.019 0.000 1.272 223 A CA -0.554 51.487 52.037 0.007 0.000 0.886 223 A CB -0.091 18.917 19.000 0.014 0.000 0.962 223 A HN 0.322 nan 8.150 nan 0.000 0.504 224 L N 1.240 122.440 121.223 -0.039 0.000 2.667 224 L HA 0.106 4.446 4.340 0.001 0.000 0.278 224 L C -0.372 176.452 176.870 -0.076 0.000 1.217 224 L CA 0.897 55.705 54.840 -0.052 0.000 0.935 224 L CB 0.207 42.234 42.059 -0.055 0.000 1.193 224 L HN 0.086 nan 8.230 nan 0.000 0.493 225 V N 4.392 124.224 119.914 -0.136 0.000 2.513 225 V HA 0.560 4.681 4.120 0.001 0.000 0.299 225 V C 0.162 176.009 176.094 -0.411 0.000 1.035 225 V CA -0.291 61.836 62.300 -0.289 0.000 0.889 225 V CB 1.931 33.503 31.823 -0.419 0.000 0.988 225 V HN 0.911 nan 8.190 nan 0.000 0.440 226 T N 1.752 116.073 114.554 -0.387 0.000 2.797 226 T HA 0.743 5.094 4.350 0.001 0.000 0.279 226 T C -0.922 173.538 174.700 -0.400 0.000 0.991 226 T CA -0.545 61.382 62.100 -0.287 0.000 0.979 226 T CB 0.932 69.738 68.868 -0.103 0.000 0.943 226 T HN 0.339 nan 8.240 nan 0.000 0.444 227 Y N 0.667 120.954 120.300 -0.023 0.000 2.496 227 Y HA 0.662 5.212 4.550 0.001 0.000 0.331 227 Y C 0.908 176.761 175.900 -0.078 0.000 1.140 227 Y CA -0.956 57.125 58.100 -0.031 0.000 1.166 227 Y CB 1.849 40.307 38.460 -0.003 0.000 1.249 227 Y HN 0.707 nan 8.280 nan 0.000 0.479 228 S N -0.308 115.451 115.700 0.098 0.000 2.704 228 S HA 0.915 5.386 4.470 0.001 0.000 0.305 228 S C -0.182 174.423 174.600 0.009 0.000 1.107 228 S CA -0.453 57.729 58.200 -0.030 0.000 0.993 228 S CB 1.827 64.978 63.200 -0.081 0.000 1.110 228 S HN 1.000 nan 8.310 nan 0.000 0.534 229 G N -0.665 108.111 108.800 -0.041 0.000 2.506 229 G HA2 0.677 4.638 3.960 0.001 0.000 0.292 229 G HA3 0.677 4.638 3.960 0.001 0.000 0.292 229 G C -1.929 173.011 174.900 0.066 0.000 1.425 229 G CA -0.098 45.025 45.100 0.038 0.000 0.788 229 G HN 0.949 nan 8.290 nan 0.000 0.490 230 A N -1.226 121.678 122.820 0.140 0.000 2.527 230 A HA 1.117 5.438 4.320 0.001 0.000 0.293 230 A C -0.279 177.425 177.584 0.199 0.000 1.117 230 A CA 0.082 52.207 52.037 0.146 0.000 0.723 230 A CB 1.685 20.744 19.000 0.098 0.000 1.313 230 A HN 2.547 nan 8.150 nan 0.000 0.411 231 A N -0.207 122.743 122.820 0.217 0.000 2.606 231 A HA 0.705 5.026 4.320 0.001 0.000 0.293 231 A C -1.482 176.224 177.584 0.204 0.000 1.082 231 A CA -0.417 51.766 52.037 0.243 0.000 0.685 231 A CB 1.116 20.303 19.000 0.311 0.000 1.284 231 A HN 1.456 nan 8.150 nan 0.000 0.408 232 V N 1.556 121.563 119.914 0.155 0.000 2.435 232 V HA 0.436 4.557 4.120 0.001 0.000 0.290 232 V C -0.596 175.548 176.094 0.083 0.000 1.030 232 V CA -0.451 61.915 62.300 0.110 0.000 0.881 232 V CB 1.196 33.071 31.823 0.085 0.000 0.983 232 V HN 0.703 nan 8.190 nan 0.000 0.445 233 L N 4.741 125.991 121.223 0.045 0.000 2.371 233 L HA 0.380 4.720 4.340 0.001 0.000 0.272 233 L C 1.448 178.321 176.870 0.005 0.000 1.124 233 L CA 0.295 55.140 54.840 0.009 0.000 0.816 233 L CB 0.351 42.379 42.059 -0.052 0.000 1.129 233 L HN 0.546 nan 8.230 nan 0.000 0.448 234 K N 0.622 121.024 120.400 0.005 0.000 2.209 234 K HA -0.109 4.211 4.320 0.001 0.000 0.204 234 K C 1.557 178.153 176.600 -0.006 0.000 1.048 234 K CA 1.418 57.707 56.287 0.004 0.000 0.940 234 K CB -0.044 32.460 32.500 0.006 0.000 0.729 234 K HN 0.778 nan 8.250 nan 0.000 0.451 235 S N 0.248 115.935 115.700 -0.020 0.000 2.603 235 S HA 0.011 4.482 4.470 0.001 0.000 0.220 235 S C 0.737 175.321 174.600 -0.027 0.000 0.967 235 S CA -0.412 57.773 58.200 -0.026 0.000 0.920 235 S CB 0.100 63.276 63.200 -0.040 0.000 0.773 235 S HN 0.040 nan 8.310 nan 0.000 0.529 236 S N 1.669 117.356 115.700 -0.022 0.000 2.516 236 S HA 0.113 4.584 4.470 0.001 0.000 0.282 236 S C 1.120 175.715 174.600 -0.007 0.000 1.286 236 S CA -0.507 57.683 58.200 -0.018 0.000 1.066 236 S CB 0.431 63.627 63.200 -0.007 0.000 0.884 236 S HN 0.450 nan 8.310 nan 0.000 0.491 237 Q N 3.321 123.116 119.800 -0.008 0.000 2.425 237 Q HA 0.112 4.453 4.340 0.001 0.000 0.204 237 Q C -0.348 175.655 176.000 0.004 0.000 0.933 237 Q CA 0.520 56.322 55.803 -0.001 0.000 0.939 237 Q CB -0.195 28.542 28.738 -0.002 0.000 1.044 237 Q HN 0.635 nan 8.270 nan 0.000 0.513 238 N N 0.203 118.906 118.700 0.006 0.000 2.765 238 N HA 0.148 4.889 4.740 0.001 0.000 0.277 238 N C 0.093 175.617 175.510 0.023 0.000 1.750 238 N CA -0.102 52.956 53.050 0.015 0.000 0.827 238 N CB 1.010 39.504 38.487 0.012 0.000 1.200 238 N HN -0.069 nan 8.380 nan 0.000 0.494 239 K N -0.294 120.121 120.400 0.026 0.000 2.167 239 K HA -0.000 4.321 4.320 0.001 0.000 0.203 239 K C 0.532 177.161 176.600 0.048 0.000 1.052 239 K CA 0.740 57.048 56.287 0.034 0.000 0.956 239 K CB 0.280 32.797 32.500 0.028 0.000 0.735 239 K HN 0.237 nan 8.250 nan 0.000 0.451 240 D N 1.319 121.747 120.400 0.046 0.000 2.117 240 D HA -0.133 4.508 4.640 0.001 0.000 0.197 240 D C 1.537 177.888 176.300 0.084 0.000 0.987 240 D CA 1.241 55.275 54.000 0.056 0.000 0.829 240 D CB 0.130 40.957 40.800 0.045 0.000 0.961 240 D HN 0.248 nan 8.370 nan 0.000 0.460 241 E N -0.216 120.037 120.200 0.089 0.000 2.299 241 E HA 0.067 4.417 4.350 0.001 0.000 0.193 241 E C 1.889 178.577 176.600 0.147 0.000 0.998 241 E CA 0.375 56.861 56.400 0.143 0.000 0.851 241 E CB 0.227 30.003 29.700 0.126 0.000 0.795 241 E HN 0.149 nan 8.360 nan 0.000 0.492 242 A N 1.590 124.465 122.820 0.090 0.000 1.930 242 A HA -0.130 4.191 4.320 0.001 0.000 0.215 242 A C 1.930 179.583 177.584 0.115 0.000 1.176 242 A CA 1.002 53.089 52.037 0.084 0.000 0.632 242 A CB -0.083 18.950 19.000 0.055 0.000 0.819 242 A HN -0.005 nan 8.150 nan 0.000 0.445 243 K N -0.245 120.214 120.400 0.097 0.000 2.097 243 K HA -0.128 4.192 4.320 0.001 0.000 0.205 243 K C 2.148 178.810 176.600 0.103 0.000 1.050 243 K CA 1.508 57.847 56.287 0.087 0.000 0.938 243 K CB -0.113 32.429 32.500 0.070 0.000 0.718 243 K HN 0.462 nan 8.250 nan 0.000 0.442 244 K N 0.386 120.874 120.400 0.147 0.000 2.057 244 K HA -0.174 4.146 4.320 0.001 0.000 0.207 244 K C 1.993 178.724 176.600 0.218 0.000 1.049 244 K CA 1.276 57.695 56.287 0.219 0.000 0.931 244 K CB -0.164 32.513 32.500 0.296 0.000 0.714 244 K HN 0.002 nan 8.250 nan 0.000 0.440 245 F N 1.030 120.890 119.950 -0.151 0.000 2.102 245 F HA -0.186 4.342 4.527 0.002 0.000 0.298 245 F C 1.806 177.469 175.800 -0.228 0.000 1.105 245 F CA 1.225 58.868 58.000 -0.595 0.000 1.239 245 F CB -0.429 38.151 39.000 -0.701 0.000 0.991 245 F HN -0.201 nan 8.300 nan 0.000 0.474 246 V N 0.488 120.334 119.914 -0.113 0.000 2.407 246 V HA -0.289 3.831 4.120 0.001 0.000 0.248 246 V C 2.734 178.765 176.094 -0.106 0.000 1.055 246 V CA 1.693 63.902 62.300 -0.153 0.000 1.049 246 V CB -1.622 30.199 31.823 -0.004 0.000 0.662 246 V HN 0.475 nan 8.190 nan 0.000 0.455 247 A N -0.570 122.245 122.820 -0.009 0.000 1.933 247 A HA -0.231 4.089 4.320 0.001 0.000 0.218 247 A C 2.093 179.697 177.584 0.033 0.000 1.175 247 A CA 1.916 53.970 52.037 0.028 0.000 0.628 247 A CB -0.661 18.386 19.000 0.079 0.000 0.814 247 A HN 0.527 nan 8.150 nan 0.000 0.444 248 F N 0.585 120.466 119.950 -0.114 0.000 2.113 248 F HA -0.105 4.422 4.527 0.001 0.000 0.297 248 F C 1.909 177.589 175.800 -0.199 0.000 1.103 248 F CA 1.601 59.542 58.000 -0.097 0.000 1.248 248 F CB -0.308 38.667 39.000 -0.041 0.000 0.999 248 F HN 0.139 nan 8.300 nan 0.000 0.475 249 L N -0.016 121.031 121.223 -0.293 0.000 2.043 249 L HA -0.251 4.090 4.340 0.001 0.000 0.212 249 L C 2.673 179.392 176.870 -0.251 0.000 1.075 249 L CA 1.433 56.044 54.840 -0.381 0.000 0.752 249 L CB -1.187 40.574 42.059 -0.498 0.000 0.891 249 L HN 0.256 nan 8.230 nan 0.000 0.432 250 A N -0.252 122.466 122.820 -0.170 0.000 2.067 250 A HA 0.166 4.487 4.320 0.001 0.000 0.217 250 A C 1.436 178.962 177.584 -0.096 0.000 1.156 250 A CA 0.754 52.735 52.037 -0.093 0.000 0.683 250 A CB -0.778 18.195 19.000 -0.045 0.000 0.808 250 A HN 0.366 nan 8.150 nan 0.000 0.455 251 G N -1.178 107.529 108.800 -0.155 0.000 2.616 251 G HA2 0.297 4.258 3.960 0.001 0.000 0.268 251 G HA3 0.297 4.258 3.960 0.001 0.000 0.268 251 G C 0.759 175.557 174.900 -0.171 0.000 1.213 251 G CA 0.110 45.124 45.100 -0.143 0.000 0.926 251 G HN 0.316 nan 8.290 nan 0.000 0.523 252 K N -0.481 119.852 120.400 -0.112 0.000 2.032 252 K HA -0.132 4.189 4.320 0.001 0.000 0.209 252 K C 2.169 178.680 176.600 -0.148 0.000 1.048 252 K CA 1.737 57.973 56.287 -0.085 0.000 0.927 252 K CB -0.057 32.410 32.500 -0.055 0.000 0.712 252 K HN 0.493 nan 8.250 nan 0.000 0.441 253 E N -0.243 119.830 120.200 -0.212 0.000 2.051 253 E HA -0.147 4.204 4.350 0.001 0.000 0.192 253 E C 2.112 178.435 176.600 -0.462 0.000 0.991 253 E CA 1.501 57.752 56.400 -0.248 0.000 0.799 253 E CB -0.537 29.074 29.700 -0.149 0.000 0.748 253 E HN 0.564 nan 8.360 nan 0.000 0.449 254 G N 1.323 109.548 108.800 -0.958 0.000 2.408 254 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 254 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 254 G C 1.541 176.235 174.900 -0.345 0.000 1.150 254 G CA 0.279 44.815 45.100 -0.939 0.000 0.776 254 G HN 0.145 nan 8.290 nan 0.000 0.542 255 Q N 0.089 119.735 119.800 -0.258 0.000 2.167 255 Q HA 0.006 4.346 4.340 0.001 0.000 0.202 255 Q C 2.694 178.654 176.000 -0.067 0.000 0.970 255 Q CA 0.650 56.383 55.803 -0.116 0.000 0.855 255 Q CB -0.164 28.527 28.738 -0.077 0.000 0.911 255 Q HN 0.454 nan 8.270 nan 0.000 0.438 256 R N 0.127 120.579 120.500 -0.079 0.000 2.115 256 R HA -0.010 4.330 4.340 0.001 0.000 0.226 256 R C 2.212 178.509 176.300 -0.005 0.000 1.100 256 R CA 0.917 56.998 56.100 -0.032 0.000 0.980 256 R CB -0.191 30.091 30.300 -0.030 0.000 0.875 256 R HN 0.164 nan 8.270 nan 0.000 0.445 257 A N 1.199 124.015 122.820 -0.007 0.000 1.930 257 A HA -0.150 4.171 4.320 0.001 0.000 0.217 257 A C 2.037 179.659 177.584 0.064 0.000 1.175 257 A CA 0.973 53.043 52.037 0.055 0.000 0.627 257 A CB -0.331 18.741 19.000 0.120 0.000 0.815 257 A HN 0.236 nan 8.150 nan 0.000 0.443 258 L N 0.413 121.661 121.223 0.042 0.000 2.023 258 L HA -0.082 4.259 4.340 0.001 0.000 0.205 258 L C 2.514 179.419 176.870 0.059 0.000 1.073 258 L CA 2.905 57.779 54.840 0.057 0.000 0.745 258 L CB -1.056 41.030 42.059 0.045 0.000 0.900 258 L HN 0.470 nan 8.230 nan 0.000 0.435 259 T N -2.861 111.722 114.554 0.048 0.000 3.163 259 T HA 0.102 4.452 4.350 0.001 0.000 0.260 259 T C 1.552 176.339 174.700 0.144 0.000 1.156 259 T CA 0.605 62.758 62.100 0.087 0.000 1.072 259 T CB -0.582 68.313 68.868 0.044 0.000 0.937 259 T HN 0.387 nan 8.240 nan 0.000 0.528 260 A N 0.270 123.144 122.820 0.089 0.000 2.081 260 A HA 0.465 4.786 4.320 0.001 0.000 0.214 260 A C 2.215 179.848 177.584 0.080 0.000 1.158 260 A CA 0.393 52.453 52.037 0.038 0.000 0.724 260 A CB -0.046 18.965 19.000 0.020 0.000 0.826 260 A HN 0.433 nan 8.150 nan 0.000 0.463 261 V N -1.218 118.792 119.914 0.160 0.000 3.013 261 V HA 0.232 4.353 4.120 0.001 0.000 0.238 261 V C 1.031 177.262 176.094 0.228 0.000 1.161 261 V CA 0.488 62.892 62.300 0.172 0.000 1.170 261 V CB 0.023 31.901 31.823 0.091 0.000 0.917 261 V HN 0.470 nan 8.190 nan 0.000 0.478 262 R N 0.203 120.772 120.500 0.114 0.000 2.589 262 R HA 0.625 4.966 4.340 0.001 0.000 0.293 262 R C -0.029 176.042 176.300 -0.380 0.000 0.963 262 R CA 0.038 56.052 56.100 -0.143 0.000 0.905 262 R CB 1.688 31.872 30.300 -0.193 0.000 1.144 262 R HN 0.245 nan 8.270 nan 0.000 0.459 263 A N 4.033 126.369 122.820 -0.807 0.000 2.916 263 A HA 0.138 4.459 4.320 0.001 0.000 0.254 263 A C -0.398 176.881 177.584 -0.509 0.000 1.544 263 A CA -0.036 51.379 52.037 -1.037 0.000 1.224 263 A CB -0.313 18.012 19.000 -1.124 0.000 1.012 263 A HN 0.732 nan 8.150 nan 0.000 0.636 264 E N -0.542 119.445 120.200 -0.354 0.000 2.227 264 E HA 0.410 4.760 4.350 0.001 0.000 0.268 264 E C -1.360 175.133 176.600 -0.180 0.000 0.990 264 E CA -0.747 55.536 56.400 -0.195 0.000 0.856 264 E CB 1.028 30.644 29.700 -0.140 0.000 1.159 264 E HN 0.506 nan 8.360 nan 0.000 0.401 265 Y N 1.456 121.717 120.300 -0.064 0.000 2.359 265 Y HA 0.180 4.731 4.550 0.001 0.000 0.334 265 Y C -1.984 173.912 175.900 -0.007 0.000 1.058 265 Y CA -2.268 55.812 58.100 -0.032 0.000 1.244 265 Y CB 0.286 38.732 38.460 -0.023 0.000 1.187 265 Y HN 0.254 nan 8.280 nan 0.000 0.510 266 P HA 0.123 nan 4.420 nan 0.000 0.276 266 P C 0.227 177.584 177.300 0.094 0.000 1.230 266 P CA -0.060 63.084 63.100 0.073 0.000 0.776 266 P CB 0.888 32.608 31.700 0.033 0.000 0.888 267 L N 1.330 122.603 121.223 0.084 0.000 2.509 267 L HA 0.106 4.447 4.340 0.001 0.000 0.222 267 L C 0.916 177.803 176.870 0.029 0.000 1.123 267 L CA 0.339 55.224 54.840 0.075 0.000 0.856 267 L CB -0.486 41.626 42.059 0.088 0.000 0.985 267 L HN 0.438 nan 8.230 nan 0.000 0.456 268 N N 1.739 120.452 118.700 0.021 0.000 2.411 268 N HA 0.085 4.826 4.740 0.001 0.000 0.259 268 N C -1.404 174.088 175.510 -0.030 0.000 1.103 268 N CA -1.227 51.829 53.050 0.011 0.000 0.954 268 N CB 1.171 39.675 38.487 0.027 0.000 1.085 268 N HN -0.106 nan 8.380 nan 0.000 0.485 269 P HA -0.134 nan 4.420 nan 0.000 0.234 269 P C -0.076 177.050 177.300 -0.291 0.000 1.167 269 P CA 1.210 64.172 63.100 -0.230 0.000 0.763 269 P CB 0.182 31.696 31.700 -0.311 0.000 0.835 270 H N -1.123 117.942 119.070 -0.009 0.000 2.539 270 H HA 0.203 4.760 4.556 0.001 0.000 0.269 270 H C 0.564 175.883 175.328 -0.015 0.000 0.980 270 H CA -0.013 56.028 56.048 -0.012 0.000 1.152 270 H CB 0.490 30.242 29.762 -0.017 0.000 1.407 270 H HN 0.026 nan 8.280 nan 0.000 0.564 271 V N 1.998 121.950 119.914 0.062 0.000 2.539 271 V HA 0.204 4.325 4.120 0.001 0.000 0.292 271 V C 0.276 176.379 176.094 0.015 0.000 1.045 271 V CA -0.684 61.635 62.300 0.032 0.000 0.945 271 V CB 2.477 34.309 31.823 0.015 0.000 0.993 271 V HN -0.109 nan 8.190 nan 0.000 0.464 272 V N 3.248 123.169 119.914 0.010 0.000 2.444 272 V HA 0.390 4.511 4.120 0.001 0.000 0.294 272 V C 0.275 176.368 176.094 -0.002 0.000 1.022 272 V CA -0.346 61.956 62.300 0.004 0.000 0.850 272 V CB 1.815 33.640 31.823 0.004 0.000 0.992 272 V HN 0.922 nan 8.190 nan 0.000 0.426 273 S N 2.826 118.523 115.700 -0.004 0.000 2.585 273 S HA 0.152 4.623 4.470 0.001 0.000 0.273 273 S C 1.417 176.013 174.600 -0.007 0.000 1.339 273 S CA 0.297 58.502 58.200 0.009 0.000 1.028 273 S CB 1.165 64.365 63.200 -0.000 0.000 0.906 273 S HN 1.026 nan 8.310 nan 0.000 0.528 274 T N 1.417 115.951 114.554 -0.034 0.000 3.129 274 T HA 0.271 4.622 4.350 0.001 0.000 0.251 274 T C 0.147 174.666 174.700 -0.302 0.000 1.117 274 T CA 0.111 62.106 62.100 -0.175 0.000 1.034 274 T CB -0.480 68.231 68.868 -0.262 0.000 0.968 274 T HN 0.386 nan 8.240 nan 0.000 0.526 275 F N 1.760 121.658 119.950 -0.087 0.000 2.470 275 F HA 0.457 4.984 4.527 0.001 0.000 0.329 275 F C 0.508 176.251 175.800 -0.096 0.000 1.072 275 F CA -1.616 56.324 58.000 -0.100 0.000 0.989 275 F CB 0.907 39.742 39.000 -0.274 0.000 1.193 275 F HN -0.146 nan 8.300 nan 0.000 0.481 276 N N 3.820 122.646 118.700 0.210 0.000 2.744 276 N HA 0.140 4.881 4.740 0.001 0.000 0.290 276 N C -1.038 174.532 175.510 0.099 0.000 1.206 276 N CA 0.307 53.458 53.050 0.168 0.000 1.119 276 N CB -0.217 38.426 38.487 0.259 0.000 1.449 276 N HN 0.379 nan 8.380 nan 0.000 0.514 277 L N 1.450 122.648 121.223 -0.041 0.000 2.313 277 L HA 0.299 4.640 4.340 0.001 0.000 0.283 277 L C 1.037 177.899 176.870 -0.013 0.000 1.013 277 L CA -0.924 53.825 54.840 -0.153 0.000 0.816 277 L CB 1.555 43.286 42.059 -0.547 0.000 1.236 277 L HN 0.359 nan 8.230 nan 0.000 0.419 278 E N 3.394 123.635 120.200 0.067 0.000 2.410 278 E HA 0.268 4.619 4.350 0.001 0.000 0.255 278 E C -2.482 174.193 176.600 0.125 0.000 1.194 278 E CA -1.875 54.553 56.400 0.047 0.000 0.955 278 E CB -0.168 29.502 29.700 -0.049 0.000 0.988 278 E HN 0.254 nan 8.360 nan 0.000 0.461 279 P HA 0.055 nan 4.420 nan 0.000 0.271 279 P C 0.400 177.724 177.300 0.041 0.000 1.220 279 P CA 0.001 63.136 63.100 0.058 0.000 0.768 279 P CB 0.505 32.209 31.700 0.006 0.000 0.848 280 I N 3.361 123.980 120.570 0.081 0.000 2.290 280 I HA -0.391 3.780 4.170 0.001 0.000 0.253 280 I C 1.769 177.828 176.117 -0.096 0.000 1.112 280 I CA 1.884 63.145 61.300 -0.065 0.000 1.377 280 I CB -0.059 37.952 38.000 0.018 0.000 1.060 280 I HN 0.391 nan 8.210 nan 0.000 0.428 281 A N 0.040 122.833 122.820 -0.045 0.000 2.019 281 A HA -0.202 4.119 4.320 0.001 0.000 0.219 281 A C 2.228 179.768 177.584 -0.073 0.000 1.164 281 A CA 1.334 53.343 52.037 -0.048 0.000 0.644 281 A CB -0.409 18.570 19.000 -0.034 0.000 0.805 281 A HN 0.340 nan 8.150 nan 0.000 0.449 282 K N -0.208 120.139 120.400 -0.087 0.000 2.211 282 K HA 0.028 4.349 4.320 0.001 0.000 0.203 282 K C 1.671 178.185 176.600 -0.144 0.000 1.050 282 K CA 0.710 56.933 56.287 -0.107 0.000 0.945 282 K CB -0.410 32.030 32.500 -0.101 0.000 0.732 282 K HN 0.557 nan 8.250 nan 0.000 0.451 283 L N 0.972 122.088 121.223 -0.178 0.000 2.265 283 L HA -0.109 4.231 4.340 0.001 0.000 0.215 283 L C 0.182 176.988 176.870 -0.107 0.000 1.117 283 L CA 0.678 55.414 54.840 -0.174 0.000 0.782 283 L CB -0.543 41.366 42.059 -0.250 0.000 0.914 283 L HN 0.297 nan 8.230 nan 0.000 0.441 284 E N -0.471 119.669 120.200 -0.100 0.000 2.252 284 E HA -0.214 4.137 4.350 0.001 0.000 0.218 284 E C 0.322 176.897 176.600 -0.042 0.000 1.253 284 E CA 0.076 56.433 56.400 -0.072 0.000 0.705 284 E CB -1.147 28.491 29.700 -0.104 0.000 1.172 284 E HN 0.509 nan 8.360 nan 0.000 0.369 285 A N 1.659 124.455 122.820 -0.039 0.000 2.498 285 A HA 0.342 4.662 4.320 0.001 0.000 0.239 285 A C -1.316 176.270 177.584 0.004 0.000 1.068 285 A CA -0.792 51.233 52.037 -0.021 0.000 0.766 285 A CB 0.186 19.171 19.000 -0.025 0.000 1.003 285 A HN 0.119 nan 8.150 nan 0.000 0.497 286 P HA 0.192 nan 4.420 nan 0.000 0.274 286 P C -0.893 176.426 177.300 0.032 0.000 1.246 286 P CA -0.247 62.858 63.100 0.008 0.000 0.795 286 P CB 0.606 32.300 31.700 -0.010 0.000 1.006 287 Q N 0.975 120.793 119.800 0.029 0.000 2.331 287 Q HA 0.469 4.809 4.340 0.001 0.000 0.257 287 Q C -1.630 174.394 176.000 0.040 0.000 0.957 287 Q CA -0.424 55.405 55.803 0.044 0.000 0.923 287 Q CB 0.444 29.200 28.738 0.029 0.000 1.212 287 Q HN 0.180 nan 8.270 nan 0.000 0.443 288 V N 3.528 123.478 119.914 0.060 0.000 2.789 288 V HA 0.544 4.664 4.120 0.001 0.000 0.311 288 V C -0.330 175.802 176.094 0.064 0.000 1.073 288 V CA -0.492 61.837 62.300 0.049 0.000 0.921 288 V CB 2.132 33.977 31.823 0.036 0.000 1.009 288 V HN 0.991 nan 8.190 nan 0.000 0.426 289 S N 3.334 119.065 115.700 0.051 0.000 2.589 289 S HA 0.608 5.079 4.470 0.001 0.000 0.265 289 S C 0.364 175.004 174.600 0.066 0.000 1.342 289 S CA 0.059 58.295 58.200 0.059 0.000 1.005 289 S CB 0.963 64.192 63.200 0.047 0.000 0.909 289 S HN 1.516 nan 8.310 nan 0.000 0.555 290 A N 1.804 124.669 122.820 0.074 0.000 2.445 290 A HA 0.469 4.790 4.320 0.001 0.000 0.242 290 A C 0.740 178.355 177.584 0.051 0.000 1.075 290 A CA -0.411 51.666 52.037 0.066 0.000 0.777 290 A CB -0.548 18.492 19.000 0.067 0.000 1.013 290 A HN 0.856 nan 8.150 nan 0.000 0.493 291 T N 2.089 116.669 114.554 0.043 0.000 2.901 291 T HA 0.459 4.810 4.350 0.001 0.000 0.301 291 T C 0.779 175.503 174.700 0.039 0.000 1.012 291 T CA 0.591 62.715 62.100 0.040 0.000 1.135 291 T CB 0.489 69.379 68.868 0.037 0.000 0.936 291 T HN 0.952 nan 8.240 nan 0.000 0.539 292 T N -0.898 113.681 114.554 0.042 0.000 2.950 292 T HA 0.418 4.768 4.350 0.001 0.000 0.288 292 T C 1.425 176.150 174.700 0.042 0.000 1.035 292 T CA -0.936 61.188 62.100 0.040 0.000 1.028 292 T CB 1.081 69.972 68.868 0.037 0.000 1.109 292 T HN 0.150 nan 8.240 nan 0.000 0.514 293 V N 1.745 121.682 119.914 0.038 0.000 2.407 293 V HA -0.159 3.961 4.120 0.001 0.000 0.248 293 V C 3.021 179.143 176.094 0.046 0.000 1.055 293 V CA 2.447 64.771 62.300 0.040 0.000 1.049 293 V CB -1.113 30.730 31.823 0.034 0.000 0.662 293 V HN 1.084 nan 8.190 nan 0.000 0.455 294 S N -0.717 115.008 115.700 0.043 0.000 2.461 294 S HA -0.126 4.345 4.470 0.001 0.000 0.228 294 S C 1.732 176.376 174.600 0.073 0.000 1.005 294 S CA 1.129 59.357 58.200 0.046 0.000 0.942 294 S CB -0.295 62.920 63.200 0.024 0.000 0.776 294 S HN 0.688 nan 8.310 nan 0.000 0.514 295 E N 1.246 121.490 120.200 0.074 0.000 2.208 295 E HA -0.007 4.343 4.350 0.001 0.000 0.193 295 E C 1.999 178.669 176.600 0.116 0.000 0.988 295 E CA 0.802 57.266 56.400 0.106 0.000 0.828 295 E CB 0.049 29.795 29.700 0.077 0.000 0.763 295 E HN 0.609 nan 8.360 nan 0.000 0.478 296 K N 0.318 120.769 120.400 0.084 0.000 2.137 296 K HA -0.097 4.223 4.320 0.001 0.000 0.202 296 K C 2.032 178.680 176.600 0.080 0.000 1.052 296 K CA 0.778 57.108 56.287 0.071 0.000 0.961 296 K CB 0.064 32.600 32.500 0.059 0.000 0.741 296 K HN -0.086 nan 8.250 nan 0.000 0.452 297 E N 0.970 121.222 120.200 0.088 0.000 2.097 297 E HA -0.262 4.089 4.350 0.001 0.000 0.196 297 E C 1.901 178.577 176.600 0.127 0.000 1.000 297 E CA 1.599 58.052 56.400 0.088 0.000 0.804 297 E CB -0.144 29.602 29.700 0.076 0.000 0.740 297 E HN 0.309 nan 8.360 nan 0.000 0.454 298 H N -0.601 118.486 119.070 0.028 0.000 2.389 298 H HA 0.123 4.680 4.556 0.001 0.000 0.299 298 H C 1.658 177.006 175.328 0.033 0.000 1.081 298 H CA 1.842 57.906 56.048 0.027 0.000 1.345 298 H CB -0.386 29.389 29.762 0.022 0.000 1.393 298 H HN 0.210 nan 8.280 nan 0.000 0.520 299 A N -0.757 122.046 122.820 -0.027 0.000 1.929 299 A HA -0.109 4.212 4.320 0.001 0.000 0.216 299 A C 2.468 180.037 177.584 -0.025 0.000 1.176 299 A CA 1.767 53.751 52.037 -0.088 0.000 0.628 299 A CB -0.836 18.153 19.000 -0.018 0.000 0.816 299 A HN 0.532 nan 8.150 nan 0.000 0.444 300 T N -0.243 114.325 114.554 0.024 0.000 2.777 300 T HA -0.103 4.247 4.350 0.001 0.000 0.266 300 T C 2.097 176.817 174.700 0.034 0.000 1.040 300 T CA 1.185 63.311 62.100 0.043 0.000 1.141 300 T CB -0.207 68.692 68.868 0.052 0.000 0.868 300 T HN 0.310 nan 8.240 nan 0.000 0.444 301 R N 1.035 121.555 120.500 0.033 0.000 2.081 301 R HA 0.075 4.415 4.340 0.001 0.000 0.235 301 R C 2.447 178.757 176.300 0.016 0.000 1.131 301 R CA 0.912 57.034 56.100 0.038 0.000 0.960 301 R CB -1.133 29.211 30.300 0.074 0.000 0.856 301 R HN 0.426 nan 8.270 nan 0.000 0.436 302 L N 0.434 121.640 121.223 -0.028 0.000 2.046 302 L HA -0.166 4.174 4.340 0.001 0.000 0.208 302 L C 2.522 179.398 176.870 0.010 0.000 1.077 302 L CA 1.053 55.872 54.840 -0.035 0.000 0.747 302 L CB -0.544 41.450 42.059 -0.108 0.000 0.896 302 L HN 0.122 nan 8.230 nan 0.000 0.432 303 L N -0.236 121.007 121.223 0.032 0.000 2.012 303 L HA -0.234 4.106 4.340 0.001 0.000 0.210 303 L C 2.559 179.456 176.870 0.046 0.000 1.073 303 L CA 1.553 56.434 54.840 0.068 0.000 0.748 303 L CB -0.528 41.588 42.059 0.095 0.000 0.891 303 L HN 0.335 nan 8.230 nan 0.000 0.431 304 E N -0.562 119.659 120.200 0.035 0.000 2.268 304 E HA -0.224 4.126 4.350 0.001 0.000 0.195 304 E C 2.100 178.712 176.600 0.019 0.000 0.995 304 E CA 0.688 57.103 56.400 0.026 0.000 0.836 304 E CB -0.051 29.664 29.700 0.026 0.000 0.763 304 E HN 0.604 nan 8.360 nan 0.000 0.491 305 Q N 0.080 119.892 119.800 0.019 0.000 2.212 305 Q HA 0.038 4.379 4.340 0.001 0.000 0.199 305 Q C 2.030 178.035 176.000 0.009 0.000 0.950 305 Q CA 0.927 56.739 55.803 0.015 0.000 0.863 305 Q CB 0.135 28.884 28.738 0.018 0.000 0.944 305 Q HN 0.215 nan 8.270 nan 0.000 0.465 306 A N 0.092 122.917 122.820 0.009 0.000 2.169 306 A HA 0.260 4.581 4.320 0.001 0.000 0.212 306 A C 1.363 178.942 177.584 -0.009 0.000 1.153 306 A CA 0.879 52.914 52.037 -0.003 0.000 0.756 306 A CB -0.115 18.882 19.000 -0.004 0.000 0.813 306 A HN 0.424 nan 8.150 nan 0.000 0.471 307 G N -1.483 107.317 108.800 0.001 0.000 2.165 307 G HA2 -0.227 3.734 3.960 0.001 0.000 0.226 307 G HA3 -0.227 3.734 3.960 0.001 0.000 0.226 307 G C 0.428 175.329 174.900 0.003 0.000 1.035 307 G CA 0.405 45.503 45.100 -0.004 0.000 0.744 307 G HN 0.358 nan 8.290 nan 0.000 0.501 308 M N -0.983 118.631 119.600 0.022 0.000 2.333 308 M HA 0.343 4.824 4.480 0.001 0.000 0.257 308 M C 0.881 177.195 176.300 0.024 0.000 1.078 308 M CA 0.593 55.914 55.300 0.035 0.000 1.005 308 M CB 0.716 33.369 32.600 0.088 0.000 1.444 308 M HN 0.277 nan 8.290 nan 0.000 0.496 309 K N 0.000 120.413 120.400 0.021 0.000 2.780 309 K HA 0.000 4.321 4.320 0.001 0.000 0.191 309 K CA 0.000 56.298 56.287 0.018 0.000 0.838 309 K CB 0.000 32.520 32.500 0.033 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543