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 3mqg_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATIHPTAIVD EGARIGAHSR IWHWVHICGG AEIGEGCSLG QNVFVGNRVR DATA SEQUENCE IGNRVKIQNN VSVYDNVFLE DDVFCGPSMV FTNVYNPRAA IERKSEYRDT DATA SEQUENCE IVRQGATLGA NCTVVCGATI GRYAFVGAGA VVNKDVPDFA LVVGVPARQI DATA SEQUENCE GWMSRHGEQL DLPLRGNAEA TCPHTGERYI LTDGVCRLA 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 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 2 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 3 T N 1.885 116.347 114.554 -0.153 0.000 2.743 3 T HA 0.582 4.953 4.350 0.035 0.000 0.293 3 T C -0.226 174.314 174.700 -0.266 0.000 0.945 3 T CA 0.363 62.341 62.100 -0.203 0.000 1.030 3 T CB -0.190 68.540 68.868 -0.229 0.000 0.912 3 T HN 0.403 nan 8.240 nan 0.000 0.483 4 I N 3.338 123.764 120.570 -0.239 0.000 2.439 4 I HA 0.209 4.400 4.170 0.035 0.000 0.283 4 I C 0.531 176.505 176.117 -0.239 0.000 1.023 4 I CA -0.913 60.257 61.300 -0.218 0.000 1.100 4 I CB 1.159 39.071 38.000 -0.146 0.000 1.238 4 I HN 0.615 nan 8.210 nan 0.000 0.445 5 H N 8.069 126.928 119.070 -0.352 0.000 3.064 5 H HA 0.016 4.593 4.556 0.035 0.000 0.329 5 H C -1.731 173.446 175.328 -0.253 0.000 1.020 5 H CA -0.401 55.429 56.048 -0.363 0.000 1.402 5 H CB 1.455 30.918 29.762 -0.499 0.000 1.379 5 H HN 0.353 nan 8.280 nan 0.000 0.594 6 P HA -0.131 nan 4.420 nan 0.000 0.219 6 P C 1.328 178.561 177.300 -0.113 0.000 1.146 6 P CA 1.897 64.807 63.100 -0.317 0.000 0.808 6 P CB 0.068 31.553 31.700 -0.358 0.000 0.779 7 T N -4.058 110.506 114.554 0.017 0.000 3.088 7 T HA 0.271 4.642 4.350 0.035 0.000 0.259 7 T C 0.956 175.702 174.700 0.076 0.000 1.122 7 T CA 0.037 62.169 62.100 0.054 0.000 1.095 7 T CB -0.639 68.099 68.868 -0.218 0.000 0.930 7 T HN 0.015 nan 8.240 nan 0.000 0.508 8 A N 1.212 124.061 122.820 0.048 0.000 2.425 8 A HA 0.623 4.964 4.320 0.035 0.000 0.242 8 A C 0.029 177.662 177.584 0.082 0.000 1.077 8 A CA -0.456 51.627 52.037 0.075 0.000 0.781 8 A CB -0.067 18.949 19.000 0.028 0.000 1.020 8 A HN 0.600 nan 8.150 nan 0.000 0.494 9 I N 1.978 122.624 120.570 0.127 0.000 2.448 9 I HA 0.254 4.445 4.170 0.035 0.000 0.281 9 I C -0.995 175.224 176.117 0.169 0.000 1.027 9 I CA -0.433 60.943 61.300 0.127 0.000 1.111 9 I CB 1.825 39.889 38.000 0.107 0.000 1.236 9 I HN 0.247 nan 8.210 nan 0.000 0.452 10 V N 5.280 125.246 119.914 0.086 0.000 2.313 10 V HA 0.253 4.394 4.120 0.035 0.000 0.278 10 V C -0.170 175.955 176.094 0.052 0.000 1.017 10 V CA -0.734 61.595 62.300 0.048 0.000 0.823 10 V CB 1.224 33.040 31.823 -0.011 0.000 1.010 10 V HN 0.555 nan 8.190 nan 0.000 0.443 11 D N 2.944 123.390 120.400 0.077 0.000 2.362 11 D HA 0.139 4.800 4.640 0.035 0.000 0.242 11 D C 0.387 176.702 176.300 0.025 0.000 1.132 11 D CA -0.173 53.871 54.000 0.073 0.000 0.907 11 D CB 0.891 41.762 40.800 0.118 0.000 1.195 11 D HN 0.574 nan 8.370 nan 0.000 0.429 12 E N -0.042 120.171 120.200 0.021 0.000 2.529 12 E HA 0.235 4.606 4.350 0.035 0.000 0.259 12 E C 1.036 177.636 176.600 -0.001 0.000 0.966 12 E CA 1.053 57.456 56.400 0.005 0.000 0.937 12 E CB 0.126 29.831 29.700 0.008 0.000 0.923 12 E HN 0.596 nan 8.360 nan 0.000 0.468 13 G N 2.697 111.490 108.800 -0.011 0.000 2.339 13 G HA2 -0.194 3.787 3.960 0.035 0.000 0.209 13 G HA3 -0.194 3.787 3.960 0.035 0.000 0.209 13 G C 0.377 175.261 174.900 -0.027 0.000 1.015 13 G CA 0.039 45.130 45.100 -0.016 0.000 0.635 13 G HN 1.021 nan 8.290 nan 0.000 0.499 14 A N 0.929 123.728 122.820 -0.035 0.000 2.511 14 A HA 0.643 4.984 4.320 0.035 0.000 0.242 14 A C 0.606 178.160 177.584 -0.051 0.000 1.069 14 A CA 0.543 52.548 52.037 -0.054 0.000 0.763 14 A CB 0.123 19.082 19.000 -0.069 0.000 1.001 14 A HN 0.523 nan 8.150 nan 0.000 0.498 15 R N 1.459 121.927 120.500 -0.054 0.000 2.295 15 R HA 0.595 4.956 4.340 0.035 0.000 0.324 15 R C -1.148 175.117 176.300 -0.059 0.000 0.968 15 R CA -0.109 55.961 56.100 -0.050 0.000 0.837 15 R CB 1.223 31.498 30.300 -0.040 0.000 1.133 15 R HN 0.699 nan 8.270 nan 0.000 0.450 16 I N 1.811 122.343 120.570 -0.063 0.000 2.499 16 I HA 0.307 4.498 4.170 0.035 0.000 0.288 16 I C 0.701 176.775 176.117 -0.072 0.000 1.048 16 I CA -0.860 60.398 61.300 -0.069 0.000 1.062 16 I CB 2.197 40.150 38.000 -0.078 0.000 1.238 16 I HN 0.652 nan 8.210 nan 0.000 0.426 17 G N 3.821 112.581 108.800 -0.066 0.000 2.569 17 G HA2 0.482 4.463 3.960 0.035 0.000 0.249 17 G HA3 0.482 4.463 3.960 0.035 0.000 0.249 17 G C 0.255 175.088 174.900 -0.113 0.000 1.216 17 G CA -0.334 44.721 45.100 -0.075 0.000 0.845 17 G HN 0.822 nan 8.290 nan 0.000 0.568 18 A N 0.570 123.281 122.820 -0.181 0.000 2.587 18 A HA 0.341 4.682 4.320 0.035 0.000 0.233 18 A C 1.087 178.479 177.584 -0.320 0.000 1.049 18 A CA 0.933 52.742 52.037 -0.379 0.000 0.754 18 A CB -0.252 18.385 19.000 -0.605 0.000 0.977 18 A HN 1.393 nan 8.150 nan 0.000 0.509 19 H N -0.453 118.594 119.070 -0.037 0.000 3.641 19 H HA -0.142 4.435 4.556 0.035 0.000 0.193 19 H C 0.517 175.822 175.328 -0.038 0.000 1.013 19 H CA 0.734 56.763 56.048 -0.032 0.000 1.212 19 H CB -2.192 27.562 29.762 -0.013 0.000 1.089 19 H HN 0.611 nan 8.280 nan 0.000 0.339 20 S N 0.664 116.373 115.700 0.015 0.000 2.603 20 S HA 0.534 5.025 4.470 0.035 0.000 0.268 20 S C 0.898 175.451 174.600 -0.079 0.000 1.317 20 S CA -0.525 57.664 58.200 -0.019 0.000 1.012 20 S CB 1.558 64.733 63.200 -0.042 0.000 0.926 20 S HN 0.236 nan 8.310 nan 0.000 0.539 21 R N 1.300 121.735 120.500 -0.108 0.000 2.513 21 R HA 0.469 4.830 4.340 0.035 0.000 0.301 21 R C -1.281 174.824 176.300 -0.325 0.000 0.968 21 R CA -0.581 55.348 56.100 -0.286 0.000 0.872 21 R CB 1.073 31.209 30.300 -0.272 0.000 1.177 21 R HN 0.382 nan 8.270 nan 0.000 0.444 22 I N 2.809 123.132 120.570 -0.411 0.000 2.355 22 I HA 0.299 4.490 4.170 0.035 0.000 0.288 22 I C -0.123 175.787 176.117 -0.345 0.000 0.999 22 I CA -1.070 60.075 61.300 -0.259 0.000 1.163 22 I CB 0.583 38.492 38.000 -0.151 0.000 1.316 22 I HN 0.555 nan 8.210 nan 0.000 0.454 23 W N 3.844 125.121 121.300 -0.037 0.000 2.382 23 W HA 0.323 5.003 4.660 0.034 0.000 0.482 23 W C 0.490 176.908 176.519 -0.167 0.000 1.856 23 W CA -0.327 56.966 57.345 -0.087 0.000 2.018 23 W CB 0.033 29.502 29.460 0.015 0.000 1.858 23 W HN 0.345 nan 8.180 nan 0.000 0.729 24 H N 0.659 119.687 119.070 -0.070 0.000 3.034 24 H HA -0.080 4.497 4.556 0.035 0.000 0.324 24 H C -0.267 174.972 175.328 -0.148 0.000 1.015 24 H CA 0.209 55.918 56.048 -0.565 0.000 1.429 24 H CB -0.240 28.872 29.762 -1.083 0.000 1.429 24 H HN 0.287 nan 8.280 nan 0.000 0.585 25 W N 0.656 122.059 121.300 0.171 0.000 5.770 25 W HA -0.203 4.477 4.660 0.034 0.000 0.389 25 W C -1.148 175.456 176.519 0.141 0.000 1.469 25 W CA 0.120 57.550 57.345 0.142 0.000 0.975 25 W CB -2.388 27.142 29.460 0.117 0.000 2.622 25 W HN 0.234 nan 8.180 nan 0.000 1.500 26 V N 0.622 120.695 119.914 0.264 0.000 2.546 26 V HA 0.274 4.414 4.120 0.035 0.000 0.284 26 V C 0.750 176.989 176.094 0.242 0.000 1.050 26 V CA -0.236 62.193 62.300 0.214 0.000 0.981 26 V CB 1.807 33.705 31.823 0.125 0.000 0.990 26 V HN 0.179 nan 8.190 nan 0.000 0.474 27 H N 5.323 124.473 119.070 0.134 0.000 2.539 27 H HA 0.583 5.160 4.556 0.035 0.000 0.332 27 H C -1.281 174.025 175.328 -0.035 0.000 1.031 27 H CA -0.897 55.214 56.048 0.106 0.000 1.206 27 H CB 1.373 31.269 29.762 0.223 0.000 1.446 27 H HN 0.541 nan 8.280 nan 0.000 0.496 28 I N 5.535 125.941 120.570 -0.275 0.000 2.389 28 I HA 0.156 4.347 4.170 0.035 0.000 0.288 28 I C 0.192 176.040 176.117 -0.447 0.000 0.999 28 I CA -0.640 60.400 61.300 -0.433 0.000 1.129 28 I CB 1.360 39.232 38.000 -0.213 0.000 1.288 28 I HN 0.557 nan 8.210 nan 0.000 0.444 29 C N 3.729 122.705 119.300 -0.540 0.000 2.580 29 C HA 0.212 4.693 4.460 0.035 0.000 0.371 29 C C 2.029 176.939 174.990 -0.133 0.000 1.308 29 C CA -0.219 58.640 59.018 -0.265 0.000 2.428 29 C CB 0.752 28.360 27.740 -0.219 0.000 2.529 29 C HN 1.029 nan 8.230 nan 0.000 0.657 30 G N 0.664 109.438 108.800 -0.043 0.000 2.471 30 G HA2 0.043 4.024 3.960 0.035 0.000 0.219 30 G HA3 0.043 4.024 3.960 0.035 0.000 0.219 30 G C 1.481 176.358 174.900 -0.038 0.000 1.125 30 G CA 0.894 45.978 45.100 -0.026 0.000 0.775 30 G HN 0.975 nan 8.290 nan 0.000 0.548 31 G N 0.218 108.991 108.800 -0.046 0.000 2.712 31 G HA2 0.377 4.358 3.960 0.035 0.000 0.212 31 G HA3 0.377 4.358 3.960 0.035 0.000 0.212 31 G C 0.858 175.722 174.900 -0.059 0.000 1.142 31 G CA 0.656 45.732 45.100 -0.039 0.000 0.789 31 G HN 0.649 nan 8.290 nan 0.000 0.535 32 A N 0.253 123.014 122.820 -0.099 0.000 2.445 32 A HA 0.547 4.888 4.320 0.035 0.000 0.242 32 A C -0.072 177.462 177.584 -0.084 0.000 1.075 32 A CA -0.036 51.928 52.037 -0.121 0.000 0.777 32 A CB 0.352 19.240 19.000 -0.187 0.000 1.013 32 A HN 0.336 nan 8.150 nan 0.000 0.493 33 E N 0.967 121.124 120.200 -0.071 0.000 2.218 33 E HA 0.530 4.900 4.350 0.035 0.000 0.263 33 E C -1.421 175.146 176.600 -0.056 0.000 0.879 33 E CA -0.113 56.258 56.400 -0.048 0.000 0.762 33 E CB 1.739 31.430 29.700 -0.016 0.000 1.166 33 E HN 0.584 nan 8.360 nan 0.000 0.415 34 I N 1.961 122.496 120.570 -0.058 0.000 2.498 34 I HA 0.367 4.558 4.170 0.035 0.000 0.290 34 I C 0.782 176.874 176.117 -0.041 0.000 1.032 34 I CA -0.712 60.553 61.300 -0.058 0.000 1.073 34 I CB 1.980 39.935 38.000 -0.075 0.000 1.251 34 I HN 0.548 nan 8.210 nan 0.000 0.426 35 G N 4.265 113.049 108.800 -0.028 0.000 2.489 35 G HA2 0.300 4.281 3.960 0.035 0.000 0.271 35 G HA3 0.300 4.281 3.960 0.035 0.000 0.271 35 G C -0.321 174.571 174.900 -0.013 0.000 1.427 35 G CA -0.415 44.675 45.100 -0.016 0.000 1.057 35 G HN 0.634 nan 8.290 nan 0.000 0.532 36 E N -0.760 119.444 120.200 0.006 0.000 2.313 36 E HA 0.421 4.792 4.350 0.035 0.000 0.272 36 E C 0.789 177.424 176.600 0.059 0.000 1.038 36 E CA 0.302 56.718 56.400 0.027 0.000 0.863 36 E CB 1.149 30.883 29.700 0.057 0.000 1.060 36 E HN 0.873 nan 8.360 nan 0.000 0.402 37 G N 1.788 110.643 108.800 0.091 0.000 2.179 37 G HA2 -0.312 3.669 3.960 0.035 0.000 0.257 37 G HA3 -0.312 3.669 3.960 0.035 0.000 0.257 37 G C 0.279 175.215 174.900 0.060 0.000 1.010 37 G CA 0.017 45.176 45.100 0.097 0.000 0.736 37 G HN 0.544 nan 8.290 nan 0.000 0.513 38 C N -0.276 119.044 119.300 0.034 0.000 2.580 38 C HA 0.767 5.248 4.460 0.035 0.000 0.371 38 C C 1.170 176.180 174.990 0.033 0.000 1.308 38 C CA 0.478 59.508 59.018 0.020 0.000 2.428 38 C CB 1.495 29.230 27.740 -0.008 0.000 2.529 38 C HN 0.723 nan 8.230 nan 0.000 0.657 39 S N 0.741 116.466 115.700 0.043 0.000 2.594 39 S HA 0.735 5.226 4.470 0.035 0.000 0.296 39 S C -1.475 173.181 174.600 0.093 0.000 1.124 39 S CA -0.467 57.799 58.200 0.110 0.000 1.011 39 S CB 0.345 63.640 63.200 0.159 0.000 1.016 39 S HN 0.480 nan 8.310 nan 0.000 0.485 40 L N 4.536 125.849 121.223 0.150 0.000 2.342 40 L HA 0.618 4.979 4.340 0.035 0.000 0.276 40 L C 0.930 177.958 176.870 0.263 0.000 0.997 40 L CA -0.045 54.866 54.840 0.117 0.000 0.838 40 L CB 1.304 43.387 42.059 0.039 0.000 1.224 40 L HN 0.802 nan 8.230 nan 0.000 0.416 41 G N 1.421 110.327 108.800 0.176 0.000 2.621 41 G HA2 0.226 4.207 3.960 0.035 0.000 0.271 41 G HA3 0.226 4.207 3.960 0.035 0.000 0.271 41 G C -0.312 174.695 174.900 0.178 0.000 1.236 41 G CA -0.464 44.726 45.100 0.151 0.000 0.958 41 G HN 0.613 nan 8.290 nan 0.000 0.512 42 Q N -0.484 119.405 119.800 0.148 0.000 2.304 42 Q HA -0.094 4.267 4.340 0.035 0.000 0.315 42 Q C 0.924 177.041 176.000 0.196 0.000 1.075 42 Q CA 1.070 56.996 55.803 0.205 0.000 0.988 42 Q CB -0.013 28.814 28.738 0.148 0.000 1.146 42 Q HN 0.750 nan 8.270 nan 0.000 0.383 43 N N 1.438 120.296 118.700 0.263 0.000 2.753 43 N HA -0.195 4.566 4.740 0.035 0.000 0.251 43 N C -1.207 174.403 175.510 0.167 0.000 1.097 43 N CA 0.811 53.994 53.050 0.221 0.000 0.786 43 N CB -1.116 37.471 38.487 0.166 0.000 1.137 43 N HN 0.312 nan 8.380 nan 0.000 0.566 44 V N 0.806 120.808 119.914 0.147 0.000 2.872 44 V HA 0.225 4.365 4.120 0.035 0.000 0.307 44 V C 0.493 176.673 176.094 0.144 0.000 1.072 44 V CA 0.622 62.985 62.300 0.105 0.000 1.148 44 V CB 0.342 32.200 31.823 0.057 0.000 0.954 44 V HN 0.269 nan 8.190 nan 0.000 0.490 45 F N 4.510 124.423 119.950 -0.062 0.000 2.520 45 F HA 0.728 5.275 4.527 0.034 0.000 0.322 45 F C -0.651 175.037 175.800 -0.186 0.000 1.103 45 F CA -0.662 57.272 58.000 -0.111 0.000 0.926 45 F CB 1.790 40.706 39.000 -0.139 0.000 1.154 45 F HN 0.199 nan 8.300 nan 0.000 0.453 46 V N 5.751 124.935 119.914 -1.218 0.000 2.525 46 V HA 0.624 4.765 4.120 0.035 0.000 0.299 46 V C 0.447 175.792 176.094 -1.249 0.000 1.034 46 V CA -0.545 61.175 62.300 -0.966 0.000 0.863 46 V CB 1.146 32.660 31.823 -0.515 0.000 0.999 46 V HN 1.055 nan 8.190 nan 0.000 0.423 47 G N 2.520 110.811 108.800 -0.849 0.000 2.588 47 G HA2 0.157 4.138 3.960 0.035 0.000 0.278 47 G HA3 0.157 4.138 3.960 0.035 0.000 0.278 47 G C 0.680 175.422 174.900 -0.262 0.000 1.307 47 G CA -0.302 44.556 45.100 -0.403 0.000 1.016 47 G HN 0.627 nan 8.290 nan 0.000 0.503 48 N N -0.627 118.013 118.700 -0.100 0.000 2.173 48 N HA -0.055 4.706 4.740 0.035 0.000 0.184 48 N C 1.377 176.849 175.510 -0.064 0.000 1.025 48 N CA 0.452 53.458 53.050 -0.072 0.000 0.852 48 N CB 0.083 38.565 38.487 -0.008 0.000 0.998 48 N HN 0.377 nan 8.380 nan 0.000 0.427 49 R N 1.557 122.030 120.500 -0.046 0.000 4.071 49 R HA 0.286 4.647 4.340 0.035 0.000 0.220 49 R C -1.370 174.808 176.300 -0.203 0.000 1.614 49 R CA 0.012 56.097 56.100 -0.025 0.000 1.505 49 R CB -0.264 30.067 30.300 0.052 0.000 1.384 49 R HN -0.165 nan 8.270 nan 0.000 0.758 50 V N 3.104 122.894 119.914 -0.206 0.000 2.733 50 V HA 0.464 4.605 4.120 0.035 0.000 0.306 50 V C -0.462 175.536 176.094 -0.160 0.000 1.084 50 V CA -0.897 61.176 62.300 -0.378 0.000 0.905 50 V CB 2.272 33.889 31.823 -0.343 0.000 1.010 50 V HN 0.521 nan 8.190 nan 0.000 0.424 51 R N 4.337 124.783 120.500 -0.088 0.000 2.561 51 R HA 0.760 5.121 4.340 0.035 0.000 0.297 51 R C -1.482 174.820 176.300 0.004 0.000 0.969 51 R CA -0.656 55.484 56.100 0.066 0.000 0.879 51 R CB 2.585 33.035 30.300 0.250 0.000 1.178 51 R HN 0.588 nan 8.270 nan 0.000 0.445 52 I N 1.377 121.929 120.570 -0.030 0.000 2.498 52 I HA 0.335 4.526 4.170 0.035 0.000 0.290 52 I C 0.821 176.928 176.117 -0.017 0.000 1.032 52 I CA -0.570 60.705 61.300 -0.043 0.000 1.073 52 I CB 2.232 40.183 38.000 -0.081 0.000 1.251 52 I HN 0.705 nan 8.210 nan 0.000 0.426 53 G N 4.785 113.582 108.800 -0.005 0.000 2.546 53 G HA2 0.217 4.198 3.960 0.035 0.000 0.239 53 G HA3 0.217 4.198 3.960 0.035 0.000 0.239 53 G C -0.154 174.747 174.900 0.003 0.000 1.476 53 G CA -0.482 44.620 45.100 0.003 0.000 1.064 53 G HN 0.569 nan 8.290 nan 0.000 0.561 54 N N -0.073 118.635 118.700 0.014 0.000 2.509 54 N HA 0.275 5.036 4.740 0.035 0.000 0.287 54 N C 0.489 176.018 175.510 0.031 0.000 1.121 54 N CA -0.435 52.629 53.050 0.024 0.000 0.977 54 N CB 1.534 40.042 38.487 0.034 0.000 1.167 54 N HN 0.651 nan 8.380 nan 0.000 0.476 55 R N -0.170 120.353 120.500 0.039 0.000 3.416 55 R HA -0.159 4.202 4.340 0.035 0.000 0.263 55 R C -1.293 175.033 176.300 0.043 0.000 1.053 55 R CA 0.087 56.217 56.100 0.051 0.000 0.705 55 R CB -1.591 28.747 30.300 0.064 0.000 1.124 55 R HN 0.346 nan 8.270 nan 0.000 0.444 56 V N 1.771 121.696 119.914 0.018 0.000 2.498 56 V HA 0.209 4.350 4.120 0.035 0.000 0.279 56 V C 0.708 176.783 176.094 -0.032 0.000 1.048 56 V CA 0.094 62.392 62.300 -0.004 0.000 0.967 56 V CB 1.569 33.381 31.823 -0.019 0.000 0.988 56 V HN 0.154 nan 8.190 nan 0.000 0.473 57 K N 5.948 126.293 120.400 -0.090 0.000 2.293 57 K HA 0.601 4.942 4.320 0.035 0.000 0.267 57 K C -1.026 175.352 176.600 -0.370 0.000 1.010 57 K CA -0.326 55.836 56.287 -0.207 0.000 0.875 57 K CB 1.612 33.977 32.500 -0.225 0.000 1.106 57 K HN 0.548 nan 8.250 nan 0.000 0.450 58 I N 4.065 124.497 120.570 -0.230 0.000 2.390 58 I HA 0.113 4.304 4.170 0.035 0.000 0.283 58 I C 0.233 176.253 176.117 -0.162 0.000 1.016 58 I CA -0.881 60.307 61.300 -0.186 0.000 1.151 58 I CB 1.270 39.224 38.000 -0.076 0.000 1.293 58 I HN 0.377 nan 8.210 nan 0.000 0.458 59 Q N 3.504 123.169 119.800 -0.225 0.000 2.414 59 Q HA 0.261 4.622 4.340 0.035 0.000 0.206 59 Q C -0.119 175.845 176.000 -0.060 0.000 1.058 59 Q CA -0.479 55.239 55.803 -0.142 0.000 1.025 59 Q CB 0.339 28.992 28.738 -0.141 0.000 1.196 59 Q HN 0.408 nan 8.270 nan 0.000 0.586 60 N N 2.108 120.785 118.700 -0.038 0.000 2.345 60 N HA -0.068 4.693 4.740 0.035 0.000 0.243 60 N C -0.066 175.447 175.510 0.004 0.000 1.246 60 N CA 0.362 53.412 53.050 -0.001 0.000 0.863 60 N CB 0.006 38.489 38.487 -0.007 0.000 1.096 60 N HN 0.435 nan 8.380 nan 0.000 0.446 61 N N -1.698 117.020 118.700 0.031 0.000 2.776 61 N HA -0.162 4.599 4.740 0.035 0.000 0.250 61 N C -1.249 174.270 175.510 0.014 0.000 1.112 61 N CA 0.404 53.471 53.050 0.028 0.000 0.733 61 N CB -1.482 37.013 38.487 0.013 0.000 1.097 61 N HN 0.210 nan 8.380 nan 0.000 0.558 62 V N 0.678 120.601 119.914 0.015 0.000 2.394 62 V HA 0.368 4.509 4.120 0.035 0.000 0.282 62 V C 0.559 176.670 176.094 0.028 0.000 1.031 62 V CA -0.415 61.894 62.300 0.015 0.000 0.881 62 V CB 1.986 33.817 31.823 0.013 0.000 0.982 62 V HN 0.164 nan 8.190 nan 0.000 0.451 63 S N 3.844 119.540 115.700 -0.007 0.000 2.448 63 S HA 0.372 4.863 4.470 0.035 0.000 0.320 63 S C -0.141 174.347 174.600 -0.186 0.000 1.071 63 S CA -0.452 57.654 58.200 -0.156 0.000 1.113 63 S CB 1.284 64.170 63.200 -0.523 0.000 0.972 63 S HN 0.465 nan 8.310 nan 0.000 0.465 64 V N 5.572 125.394 119.914 -0.153 0.000 2.267 64 V HA 0.215 4.356 4.120 0.035 0.000 0.254 64 V C -0.438 175.515 176.094 -0.234 0.000 1.144 64 V CA -0.524 61.647 62.300 -0.216 0.000 0.992 64 V CB -1.354 30.304 31.823 -0.275 0.000 1.199 64 V HN 0.701 nan 8.190 nan 0.000 0.493 65 Y N 1.017 121.343 120.300 0.043 0.000 2.335 65 Y HA 0.146 4.717 4.550 0.034 0.000 0.348 65 Y C 1.249 177.106 175.900 -0.071 0.000 1.280 65 Y CA -0.467 57.698 58.100 0.108 0.000 1.504 65 Y CB 0.215 38.741 38.460 0.111 0.000 1.366 65 Y HN 0.506 nan 8.280 nan 0.000 0.621 66 D N 1.897 122.423 120.400 0.210 0.000 2.629 66 D HA -0.104 4.557 4.640 0.035 0.000 0.228 66 D C 0.255 176.563 176.300 0.013 0.000 1.127 66 D CA 1.050 55.096 54.000 0.076 0.000 0.855 66 D CB 0.053 40.976 40.800 0.205 0.000 1.180 66 D HN 0.581 nan 8.370 nan 0.000 0.484 67 N N -0.510 118.096 118.700 -0.156 0.000 2.952 67 N HA -0.153 4.608 4.740 0.035 0.000 0.245 67 N C -0.942 174.373 175.510 -0.325 0.000 1.029 67 N CA 0.351 53.346 53.050 -0.092 0.000 0.870 67 N CB -1.317 37.284 38.487 0.189 0.000 1.121 67 N HN 0.151 nan 8.380 nan 0.000 0.559 68 V N 1.032 120.526 119.914 -0.700 0.000 2.459 68 V HA 0.677 4.818 4.120 0.035 0.000 0.295 68 V C -0.242 175.242 176.094 -1.017 0.000 1.029 68 V CA -0.473 61.432 62.300 -0.659 0.000 0.874 68 V CB 1.373 32.762 31.823 -0.724 0.000 0.985 68 V HN 0.088 nan 8.190 nan 0.000 0.438 69 F N 4.770 124.609 119.950 -0.185 0.000 2.539 69 F HA 0.664 5.211 4.527 0.033 0.000 0.318 69 F C -0.318 175.408 175.800 -0.124 0.000 1.135 69 F CA -0.646 57.275 58.000 -0.132 0.000 0.915 69 F CB 1.690 40.644 39.000 -0.076 0.000 1.176 69 F HN 0.146 nan 8.300 nan 0.000 0.440 70 L N 3.478 124.713 121.223 0.020 0.000 2.343 70 L HA 0.478 4.838 4.340 0.035 0.000 0.278 70 L C 0.029 176.908 176.870 0.015 0.000 0.996 70 L CA -0.684 54.153 54.840 -0.006 0.000 0.831 70 L CB 1.629 43.657 42.059 -0.051 0.000 1.232 70 L HN 0.635 nan 8.230 nan 0.000 0.413 71 E N 1.297 121.504 120.200 0.011 0.000 2.421 71 E HA 0.097 4.468 4.350 0.035 0.000 0.253 71 E C -0.755 175.838 176.600 -0.012 0.000 1.277 71 E CA -0.785 55.614 56.400 -0.001 0.000 0.968 71 E CB 0.741 30.431 29.700 -0.017 0.000 1.040 71 E HN 0.442 nan 8.360 nan 0.000 0.512 72 D N 1.279 121.674 120.400 -0.009 0.000 2.449 72 D HA -0.029 4.632 4.640 0.035 0.000 0.236 72 D C -0.215 176.076 176.300 -0.016 0.000 1.149 72 D CA 0.631 54.632 54.000 0.001 0.000 0.878 72 D CB 0.234 41.045 40.800 0.019 0.000 1.198 72 D HN 0.328 nan 8.370 nan 0.000 0.446 73 D N -0.669 119.739 120.400 0.013 0.000 3.012 73 D HA -0.159 4.502 4.640 0.035 0.000 0.222 73 D C -0.423 175.886 176.300 0.015 0.000 1.167 73 D CA 0.401 54.420 54.000 0.032 0.000 0.854 73 D CB -1.294 39.533 40.800 0.045 0.000 1.107 73 D HN 0.075 nan 8.370 nan 0.000 0.421 74 V N 0.313 120.230 119.914 0.005 0.000 2.775 74 V HA 0.335 4.476 4.120 0.035 0.000 0.299 74 V C 0.402 176.545 176.094 0.082 0.000 1.062 74 V CA -0.249 62.065 62.300 0.022 0.000 1.063 74 V CB 1.153 32.982 31.823 0.009 0.000 0.994 74 V HN 0.141 nan 8.190 nan 0.000 0.483 75 F N 4.023 123.944 119.950 -0.048 0.000 2.427 75 F HA 0.499 5.046 4.527 0.033 0.000 0.348 75 F C -0.130 175.635 175.800 -0.059 0.000 1.125 75 F CA -0.499 57.472 58.000 -0.047 0.000 0.989 75 F CB 0.893 39.851 39.000 -0.070 0.000 1.165 75 F HN 0.418 nan 8.300 nan 0.000 0.442 76 C N 5.578 124.690 119.300 -0.313 0.000 2.239 76 C HA 0.641 5.122 4.460 0.035 0.000 0.323 76 C C 1.020 175.853 174.990 -0.262 0.000 1.205 76 C CA -0.823 58.097 59.018 -0.163 0.000 1.584 76 C CB -0.327 27.370 27.740 -0.072 0.000 2.201 76 C HN 1.037 nan 8.230 nan 0.000 0.475 77 G N 3.926 112.713 108.800 -0.022 0.000 2.651 77 G HA2 0.426 4.407 3.960 0.035 0.000 0.260 77 G HA3 0.426 4.407 3.960 0.035 0.000 0.260 77 G C -2.730 172.160 174.900 -0.018 0.000 1.216 77 G CA -0.741 44.410 45.100 0.085 0.000 0.913 77 G HN 0.457 nan 8.290 nan 0.000 0.535 78 P HA 0.101 nan 4.420 nan 0.000 0.260 78 P C 0.312 177.597 177.300 -0.024 0.000 1.185 78 P CA 0.681 63.775 63.100 -0.010 0.000 0.763 78 P CB 0.781 32.488 31.700 0.012 0.000 0.776 79 S N -0.637 115.044 115.700 -0.033 0.000 3.476 79 S HA -0.228 4.263 4.470 0.035 0.000 0.309 79 S C 0.526 175.089 174.600 -0.061 0.000 1.222 79 S CA 1.178 59.357 58.200 -0.035 0.000 0.922 79 S CB -2.127 61.060 63.200 -0.022 0.000 1.023 79 S HN 0.679 nan 8.310 nan 0.000 0.591 80 M N -0.325 119.216 119.600 -0.099 0.000 2.226 80 M HA 0.648 5.149 4.480 0.035 0.000 0.324 80 M C -0.276 175.895 176.300 -0.216 0.000 1.112 80 M CA -0.135 55.062 55.300 -0.171 0.000 1.176 80 M CB 0.382 32.846 32.600 -0.227 0.000 1.430 80 M HN -0.021 nan 8.290 nan 0.000 0.462 81 V N 2.824 122.580 119.914 -0.263 0.000 2.531 81 V HA 0.560 4.700 4.120 0.035 0.000 0.301 81 V C -0.910 175.045 176.094 -0.232 0.000 1.034 81 V CA -0.395 61.810 62.300 -0.158 0.000 0.865 81 V CB 1.139 32.935 31.823 -0.044 0.000 0.995 81 V HN 0.798 nan 8.190 nan 0.000 0.424 82 F N 2.269 122.278 119.950 0.100 0.000 2.450 82 F HA 0.814 5.360 4.527 0.032 0.000 0.328 82 F C 0.792 176.703 175.800 0.186 0.000 1.068 82 F CA -0.341 57.731 58.000 0.119 0.000 1.007 82 F CB 2.209 41.280 39.000 0.118 0.000 1.251 82 F HN 0.584 nan 8.300 nan 0.000 0.492 83 T N -1.813 112.930 114.554 0.315 0.000 2.883 83 T HA 0.437 4.808 4.350 0.035 0.000 0.296 83 T C -0.436 174.283 174.700 0.032 0.000 1.117 83 T CA -0.781 61.377 62.100 0.095 0.000 1.006 83 T CB 1.902 70.774 68.868 0.007 0.000 1.191 83 T HN 0.586 nan 8.240 nan 0.000 0.508 84 N N -0.868 117.736 118.700 -0.160 0.000 2.082 84 N HA 0.233 4.994 4.740 0.035 0.000 0.228 84 N C -0.861 174.367 175.510 -0.470 0.000 1.341 84 N CA -0.256 52.642 53.050 -0.253 0.000 0.873 84 N CB 0.615 38.943 38.487 -0.265 0.000 1.137 84 N HN 0.471 nan 8.380 nan 0.000 0.505 85 V N 1.750 121.442 119.914 -0.369 0.000 2.588 85 V HA 0.279 4.420 4.120 0.035 0.000 0.304 85 V C 0.086 176.148 176.094 -0.053 0.000 1.042 85 V CA -0.871 61.273 62.300 -0.261 0.000 0.877 85 V CB 1.737 33.374 31.823 -0.308 0.000 0.996 85 V HN 0.133 nan 8.190 nan 0.000 0.425 86 Y N 4.512 124.760 120.300 -0.086 0.000 2.184 86 Y HA -0.024 4.547 4.550 0.036 0.000 0.290 86 Y C 1.423 177.300 175.900 -0.039 0.000 1.129 86 Y CA 1.822 59.896 58.100 -0.044 0.000 1.144 86 Y CB 0.563 39.014 38.460 -0.015 0.000 0.995 86 Y HN 0.779 nan 8.280 nan 0.000 0.513 87 N N 0.364 119.095 118.700 0.051 0.000 2.723 87 N HA 0.229 4.990 4.740 0.035 0.000 0.290 87 N C -3.277 172.225 175.510 -0.013 0.000 1.882 87 N CA -1.783 51.254 53.050 -0.023 0.000 0.851 87 N CB -0.122 38.418 38.487 0.088 0.000 1.234 87 N HN 0.096 nan 8.380 nan 0.000 0.491 88 P HA 0.149 nan 4.420 nan 0.000 0.265 88 P C -0.408 176.876 177.300 -0.027 0.000 1.193 88 P CA 0.084 63.159 63.100 -0.041 0.000 0.765 88 P CB 0.980 32.633 31.700 -0.078 0.000 0.823 89 R N 1.748 122.243 120.500 -0.010 0.000 2.628 89 R HA 0.435 4.796 4.340 0.035 0.000 0.288 89 R C 1.027 177.325 176.300 -0.003 0.000 0.980 89 R CA -0.764 55.332 56.100 -0.007 0.000 0.891 89 R CB 1.933 32.235 30.300 0.003 0.000 1.188 89 R HN 0.477 nan 8.270 nan 0.000 0.450 90 A N 1.980 124.795 122.820 -0.008 0.000 1.940 90 A HA -0.153 4.188 4.320 0.035 0.000 0.219 90 A C 1.566 179.152 177.584 0.003 0.000 1.176 90 A CA 2.230 54.263 52.037 -0.006 0.000 0.631 90 A CB -0.184 18.811 19.000 -0.010 0.000 0.814 90 A HN 0.706 nan 8.150 nan 0.000 0.446 91 A N -1.244 121.579 122.820 0.005 0.000 2.251 91 A HA 0.466 4.807 4.320 0.035 0.000 0.209 91 A C 0.605 178.197 177.584 0.014 0.000 1.187 91 A CA 0.044 52.086 52.037 0.008 0.000 0.823 91 A CB -0.227 18.776 19.000 0.005 0.000 0.846 91 A HN 0.399 nan 8.150 nan 0.000 0.486 92 I N 0.664 121.246 120.570 0.019 0.000 2.390 92 I HA 0.195 4.386 4.170 0.035 0.000 0.283 92 I C -0.082 176.061 176.117 0.043 0.000 1.016 92 I CA -0.326 60.990 61.300 0.028 0.000 1.151 92 I CB 1.404 39.421 38.000 0.030 0.000 1.293 92 I HN 0.170 nan 8.210 nan 0.000 0.458 93 E N 5.823 126.048 120.200 0.043 0.000 2.354 93 E HA 0.225 4.596 4.350 0.035 0.000 0.269 93 E C 0.333 176.984 176.600 0.084 0.000 1.036 93 E CA -0.160 56.277 56.400 0.061 0.000 0.876 93 E CB 1.027 30.749 29.700 0.037 0.000 1.009 93 E HN 0.505 nan 8.360 nan 0.000 0.416 94 R N 2.709 123.308 120.500 0.165 0.000 2.437 94 R HA 0.077 4.438 4.340 0.035 0.000 0.257 94 R C 1.466 177.868 176.300 0.171 0.000 0.927 94 R CA -0.082 56.143 56.100 0.207 0.000 1.078 94 R CB 0.374 30.817 30.300 0.239 0.000 1.161 94 R HN 0.459 nan 8.270 nan 0.000 0.529 95 K N 0.610 120.979 120.400 -0.052 0.000 2.077 95 K HA -0.205 4.136 4.320 0.035 0.000 0.213 95 K C 1.883 178.367 176.600 -0.193 0.000 1.051 95 K CA 2.330 58.357 56.287 -0.434 0.000 0.929 95 K CB -0.232 32.049 32.500 -0.366 0.000 0.715 95 K HN 0.097 nan 8.250 nan 0.000 0.451 96 S N 0.676 116.341 115.700 -0.058 0.000 2.547 96 S HA -0.113 4.378 4.470 0.035 0.000 0.235 96 S C 1.332 175.963 174.600 0.052 0.000 0.980 96 S CA 1.022 59.214 58.200 -0.013 0.000 0.941 96 S CB -0.084 63.113 63.200 -0.005 0.000 0.763 96 S HN 0.301 nan 8.310 nan 0.000 0.532 97 E N -0.447 119.826 120.200 0.122 0.000 2.498 97 E HA 0.198 4.568 4.350 0.035 0.000 0.203 97 E C -0.737 176.019 176.600 0.260 0.000 1.013 97 E CA -0.490 56.005 56.400 0.157 0.000 0.927 97 E CB 0.207 29.985 29.700 0.129 0.000 1.012 97 E HN 0.493 nan 8.360 nan 0.000 0.482 98 Y N 1.511 121.832 120.300 0.035 0.000 2.683 98 Y HA 0.031 4.602 4.550 0.034 0.000 0.340 98 Y C 0.671 176.603 175.900 0.054 0.000 1.245 98 Y CA 0.184 58.312 58.100 0.046 0.000 1.485 98 Y CB 0.263 38.750 38.460 0.045 0.000 1.328 98 Y HN -0.145 nan 8.280 nan 0.000 0.603 99 R N 1.671 122.265 120.500 0.157 0.000 2.637 99 R HA 0.320 4.681 4.340 0.035 0.000 0.291 99 R C -1.114 175.270 176.300 0.140 0.000 0.963 99 R CA -0.937 55.237 56.100 0.123 0.000 0.901 99 R CB 1.132 31.480 30.300 0.080 0.000 1.160 99 R HN 0.513 nan 8.270 nan 0.000 0.457 100 D N 0.990 121.484 120.400 0.156 0.000 2.345 100 D HA 0.144 4.805 4.640 0.035 0.000 0.247 100 D C -0.359 176.043 176.300 0.170 0.000 1.108 100 D CA 0.460 54.587 54.000 0.212 0.000 0.894 100 D CB 1.319 42.260 40.800 0.235 0.000 1.203 100 D HN 0.324 nan 8.370 nan 0.000 0.430 101 T N 2.192 116.852 114.554 0.176 0.000 2.786 101 T HA 0.520 4.891 4.350 0.035 0.000 0.283 101 T C 0.243 175.042 174.700 0.164 0.000 0.992 101 T CA -0.513 61.674 62.100 0.146 0.000 0.954 101 T CB 0.581 69.530 68.868 0.135 0.000 0.934 101 T HN 0.142 nan 8.240 nan 0.000 0.440 102 I N 3.229 123.889 120.570 0.150 0.000 2.389 102 I HA 0.450 4.641 4.170 0.035 0.000 0.288 102 I C -0.556 175.621 176.117 0.100 0.000 0.999 102 I CA -1.073 60.309 61.300 0.137 0.000 1.129 102 I CB 1.841 39.896 38.000 0.090 0.000 1.288 102 I HN 0.260 nan 8.210 nan 0.000 0.444 103 V N 6.694 126.660 119.914 0.086 0.000 2.357 103 V HA 0.443 4.584 4.120 0.035 0.000 0.284 103 V C 0.355 176.460 176.094 0.019 0.000 1.018 103 V CA -0.841 61.499 62.300 0.068 0.000 0.841 103 V CB 1.201 33.089 31.823 0.107 0.000 0.991 103 V HN 0.628 nan 8.190 nan 0.000 0.437 104 R N 2.367 122.859 120.500 -0.013 0.000 2.583 104 R HA 0.298 4.659 4.340 0.035 0.000 0.268 104 R C 0.319 176.539 176.300 -0.133 0.000 1.101 104 R CA -0.642 55.425 56.100 -0.054 0.000 1.180 104 R CB 0.563 30.832 30.300 -0.051 0.000 1.128 104 R HN 0.820 nan 8.270 nan 0.000 0.568 105 Q N 0.201 119.906 119.800 -0.158 0.000 2.283 105 Q HA 0.043 4.403 4.340 0.035 0.000 0.301 105 Q C 0.530 176.168 176.000 -0.602 0.000 1.063 105 Q CA 1.461 57.118 55.803 -0.244 0.000 0.952 105 Q CB 0.132 28.781 28.738 -0.148 0.000 1.166 105 Q HN 0.828 nan 8.270 nan 0.000 0.381 106 G N 2.126 110.608 108.800 -0.530 0.000 2.199 106 G HA2 -0.318 3.663 3.960 0.035 0.000 0.254 106 G HA3 -0.318 3.663 3.960 0.035 0.000 0.254 106 G C 0.205 174.855 174.900 -0.416 0.000 0.982 106 G CA 0.042 44.662 45.100 -0.800 0.000 0.632 106 G HN 1.054 nan 8.290 nan 0.000 0.529 107 A N -0.020 122.630 122.820 -0.283 0.000 2.425 107 A HA 0.636 4.977 4.320 0.035 0.000 0.242 107 A C 0.585 178.133 177.584 -0.060 0.000 1.077 107 A CA 1.404 53.368 52.037 -0.122 0.000 0.781 107 A CB 0.405 19.359 19.000 -0.076 0.000 1.020 107 A HN 0.790 nan 8.150 nan 0.000 0.494 108 T N 2.344 116.831 114.554 -0.113 0.000 2.807 108 T HA 0.537 4.908 4.350 0.035 0.000 0.279 108 T C -0.481 174.035 174.700 -0.307 0.000 0.993 108 T CA -0.149 61.806 62.100 -0.242 0.000 0.970 108 T CB 0.552 69.046 68.868 -0.622 0.000 0.950 108 T HN 0.432 nan 8.240 nan 0.000 0.441 109 L N 3.161 124.296 121.223 -0.147 0.000 2.295 109 L HA 0.535 4.896 4.340 0.035 0.000 0.281 109 L C 1.149 177.942 176.870 -0.127 0.000 1.018 109 L CA -1.003 53.750 54.840 -0.145 0.000 0.841 109 L CB 1.021 43.012 42.059 -0.113 0.000 1.218 109 L HN 0.728 nan 8.230 nan 0.000 0.424 110 G N 2.024 110.719 108.800 -0.175 0.000 2.636 110 G HA2 0.380 4.361 3.960 0.035 0.000 0.246 110 G HA3 0.380 4.361 3.960 0.035 0.000 0.246 110 G C 0.405 175.289 174.900 -0.027 0.000 1.216 110 G CA -0.231 44.818 45.100 -0.086 0.000 0.854 110 G HN 0.796 nan 8.290 nan 0.000 0.572 111 A N 0.972 123.803 122.820 0.018 0.000 2.591 111 A HA 0.210 4.551 4.320 0.035 0.000 0.244 111 A C 1.383 178.958 177.584 -0.015 0.000 1.031 111 A CA 0.996 53.040 52.037 0.012 0.000 0.767 111 A CB -0.372 18.646 19.000 0.030 0.000 0.942 111 A HN 1.537 nan 8.150 nan 0.000 0.514 112 N N -0.965 117.714 118.700 -0.036 0.000 2.800 112 N HA -0.197 4.564 4.740 0.035 0.000 0.250 112 N C 0.238 175.716 175.510 -0.053 0.000 1.078 112 N CA 1.226 54.251 53.050 -0.041 0.000 0.804 112 N CB -2.263 36.211 38.487 -0.023 0.000 1.135 112 N HN 1.346 nan 8.380 nan 0.000 0.565 113 C N -1.730 117.527 119.300 -0.073 0.000 2.633 113 C HA 0.786 5.267 4.460 0.035 0.000 0.345 113 C C 0.832 175.753 174.990 -0.115 0.000 1.384 113 C CA -0.309 58.660 59.018 -0.082 0.000 2.418 113 C CB 0.855 28.544 27.740 -0.085 0.000 2.425 113 C HN 0.451 nan 8.230 nan 0.000 0.705 114 T N 1.080 115.575 114.554 -0.098 0.000 2.916 114 T HA 0.530 4.901 4.350 0.035 0.000 0.298 114 T C -0.870 173.783 174.700 -0.079 0.000 1.031 114 T CA -0.346 61.694 62.100 -0.100 0.000 0.993 114 T CB 1.534 70.367 68.868 -0.058 0.000 1.045 114 T HN 0.711 nan 8.240 nan 0.000 0.454 115 V N 3.464 123.334 119.914 -0.074 0.000 2.311 115 V HA 0.303 4.444 4.120 0.035 0.000 0.275 115 V C 0.345 176.479 176.094 0.067 0.000 1.022 115 V CA -0.843 61.465 62.300 0.013 0.000 0.830 115 V CB 1.195 33.052 31.823 0.058 0.000 1.012 115 V HN 0.770 nan 8.190 nan 0.000 0.452 116 V N 4.727 124.674 119.914 0.055 0.000 2.585 116 V HA 0.028 4.169 4.120 0.035 0.000 0.296 116 V C 0.975 177.149 176.094 0.133 0.000 1.035 116 V CA -0.424 61.918 62.300 0.069 0.000 1.084 116 V CB 0.602 32.452 31.823 0.046 0.000 0.953 116 V HN 1.134 nan 8.190 nan 0.000 0.483 117 C N 3.558 122.942 119.300 0.140 0.000 2.679 117 C HA 0.655 5.136 4.460 0.035 0.000 0.417 117 C C 1.595 176.681 174.990 0.161 0.000 1.302 117 C CA 0.160 59.265 59.018 0.146 0.000 1.973 117 C CB -0.480 27.317 27.740 0.095 0.000 2.715 117 C HN 1.622 nan 8.230 nan 0.000 0.628 118 G N 1.165 110.040 108.800 0.125 0.000 2.259 118 G HA2 0.166 4.147 3.960 0.035 0.000 0.217 118 G HA3 0.166 4.147 3.960 0.035 0.000 0.217 118 G C 0.339 175.293 174.900 0.090 0.000 1.001 118 G CA 0.191 45.347 45.100 0.093 0.000 0.627 118 G HN 2.000 nan 8.290 nan 0.000 0.501 119 A N 0.435 123.321 122.820 0.109 0.000 2.407 119 A HA 0.644 4.985 4.320 0.035 0.000 0.248 119 A C 0.521 178.164 177.584 0.097 0.000 1.082 119 A CA 1.342 53.437 52.037 0.097 0.000 0.785 119 A CB 0.370 19.431 19.000 0.101 0.000 1.020 119 A HN 0.760 nan 8.150 nan 0.000 0.489 120 T N 3.233 117.835 114.554 0.080 0.000 2.771 120 T HA 0.483 4.854 4.350 0.035 0.000 0.281 120 T C -0.220 174.522 174.700 0.070 0.000 0.982 120 T CA -0.172 61.972 62.100 0.074 0.000 0.978 120 T CB 0.501 69.404 68.868 0.057 0.000 0.930 120 T HN 0.379 nan 8.240 nan 0.000 0.447 121 I N 3.345 123.957 120.570 0.070 0.000 2.330 121 I HA 0.374 4.564 4.170 0.035 0.000 0.289 121 I C 1.159 177.293 176.117 0.028 0.000 1.001 121 I CA -0.604 60.730 61.300 0.056 0.000 1.193 121 I CB 0.670 38.708 38.000 0.063 0.000 1.345 121 I HN 0.684 nan 8.210 nan 0.000 0.461 122 G N 6.160 114.976 108.800 0.027 0.000 2.634 122 G HA2 0.286 4.267 3.960 0.035 0.000 0.255 122 G HA3 0.286 4.267 3.960 0.035 0.000 0.255 122 G C 0.144 174.991 174.900 -0.088 0.000 1.205 122 G CA -0.705 44.392 45.100 -0.005 0.000 0.884 122 G HN 0.575 nan 8.290 nan 0.000 0.549 123 R N -0.469 119.941 120.500 -0.150 0.000 2.538 123 R HA 0.062 4.423 4.340 0.035 0.000 0.282 123 R C -0.356 175.712 176.300 -0.386 0.000 1.009 123 R CA 0.272 56.210 56.100 -0.270 0.000 1.063 123 R CB -0.101 30.101 30.300 -0.163 0.000 0.945 123 R HN 0.643 nan 8.270 nan 0.000 0.414 124 Y N -1.445 118.714 120.300 -0.234 0.000 4.324 124 Y HA -0.347 4.223 4.550 0.033 0.000 0.224 124 Y C 0.787 176.666 175.900 -0.035 0.000 1.113 124 Y CA 0.491 58.509 58.100 -0.136 0.000 1.887 124 Y CB -2.186 36.204 38.460 -0.117 0.000 1.602 124 Y HN 0.807 nan 8.280 nan 0.000 0.654 125 A N -0.056 122.779 122.820 0.025 0.000 2.409 125 A HA 0.496 4.837 4.320 0.035 0.000 0.246 125 A C -0.394 177.315 177.584 0.208 0.000 1.099 125 A CA 0.496 52.616 52.037 0.139 0.000 0.789 125 A CB 0.302 19.352 19.000 0.083 0.000 1.053 125 A HN 0.518 nan 8.150 nan 0.000 0.503 126 F N 0.548 120.542 119.950 0.073 0.000 2.671 126 F HA 0.455 5.001 4.527 0.032 0.000 0.332 126 F C -0.800 175.015 175.800 0.026 0.000 1.189 126 F CA -0.599 57.432 58.000 0.052 0.000 0.988 126 F CB 1.687 40.723 39.000 0.060 0.000 1.258 126 F HN 0.311 nan 8.300 nan 0.000 0.471 127 V N 5.851 125.771 119.914 0.011 0.000 2.348 127 V HA 0.425 4.566 4.120 0.035 0.000 0.270 127 V C 0.909 177.056 176.094 0.089 0.000 1.037 127 V CA -0.440 61.889 62.300 0.049 0.000 0.872 127 V CB 0.824 32.627 31.823 -0.033 0.000 1.002 127 V HN 0.883 nan 8.190 nan 0.000 0.464 128 G N 3.839 112.764 108.800 0.208 0.000 2.630 128 G HA2 0.375 4.356 3.960 0.035 0.000 0.236 128 G HA3 0.375 4.356 3.960 0.035 0.000 0.236 128 G C 0.529 175.487 174.900 0.096 0.000 1.248 128 G CA 0.119 45.348 45.100 0.214 0.000 0.844 128 G HN 1.204 nan 8.290 nan 0.000 0.588 129 A N 0.176 123.055 122.820 0.099 0.000 2.584 129 A HA 0.487 4.828 4.320 0.035 0.000 0.239 129 A C 1.798 179.395 177.584 0.022 0.000 1.043 129 A CA 1.362 53.425 52.037 0.044 0.000 0.756 129 A CB -0.491 18.538 19.000 0.049 0.000 0.963 129 A HN 2.688 nan 8.150 nan 0.000 0.511 130 G N 0.884 109.683 108.800 -0.001 0.000 2.184 130 G HA2 0.099 4.080 3.960 0.035 0.000 0.264 130 G HA3 0.099 4.080 3.960 0.035 0.000 0.264 130 G C 0.692 175.586 174.900 -0.011 0.000 0.975 130 G CA 0.744 45.838 45.100 -0.009 0.000 0.642 130 G HN 2.271 nan 8.290 nan 0.000 0.536 131 A N -0.687 122.130 122.820 -0.006 0.000 2.406 131 A HA 0.625 4.966 4.320 0.035 0.000 0.243 131 A C 0.418 177.990 177.584 -0.019 0.000 1.082 131 A CA 0.644 52.678 52.037 -0.006 0.000 0.786 131 A CB 0.942 19.946 19.000 0.006 0.000 1.029 131 A HN 1.164 nan 8.150 nan 0.000 0.495 132 V N 2.678 122.583 119.914 -0.015 0.000 2.350 132 V HA 0.282 4.423 4.120 0.035 0.000 0.285 132 V C -0.295 175.795 176.094 -0.007 0.000 1.014 132 V CA -0.452 61.837 62.300 -0.019 0.000 0.831 132 V CB 1.298 33.108 31.823 -0.021 0.000 1.000 132 V HN 0.606 nan 8.190 nan 0.000 0.433 133 V N 5.976 125.888 119.914 -0.003 0.000 2.406 133 V HA 0.327 4.468 4.120 0.035 0.000 0.272 133 V C 0.724 176.837 176.094 0.032 0.000 1.043 133 V CA -0.306 62.004 62.300 0.016 0.000 0.915 133 V CB 1.453 33.288 31.823 0.020 0.000 0.988 133 V HN 1.040 nan 8.190 nan 0.000 0.466 134 N N 4.233 122.956 118.700 0.040 0.000 2.299 134 N HA 0.165 4.926 4.740 0.035 0.000 0.246 134 N C -0.308 175.249 175.510 0.079 0.000 1.254 134 N CA -0.541 52.548 53.050 0.065 0.000 0.879 134 N CB 0.692 39.210 38.487 0.052 0.000 1.214 134 N HN 0.800 nan 8.380 nan 0.000 0.510 135 K N -1.278 119.161 120.400 0.064 0.000 2.555 135 K HA 0.392 4.733 4.320 0.035 0.000 0.279 135 K C -1.622 175.013 176.600 0.059 0.000 0.986 135 K CA -0.764 55.559 56.287 0.061 0.000 0.880 135 K CB 0.743 33.273 32.500 0.049 0.000 1.474 135 K HN -0.338 nan 8.250 nan 0.000 0.433 136 D N 0.878 121.313 120.400 0.058 0.000 2.449 136 D HA 0.142 4.803 4.640 0.035 0.000 0.236 136 D C -0.527 175.809 176.300 0.060 0.000 1.149 136 D CA -0.003 54.034 54.000 0.061 0.000 0.878 136 D CB 1.043 41.880 40.800 0.061 0.000 1.198 136 D HN 0.290 nan 8.370 nan 0.000 0.446 137 V N 3.976 123.929 119.914 0.065 0.000 2.378 137 V HA 0.274 4.415 4.120 0.035 0.000 0.288 137 V C -2.065 174.086 176.094 0.096 0.000 1.016 137 V CA -1.636 60.705 62.300 0.068 0.000 0.840 137 V CB 1.658 33.517 31.823 0.060 0.000 0.994 137 V HN 0.408 nan 8.190 nan 0.000 0.431 138 P HA 0.112 nan 4.420 nan 0.000 0.270 138 P C -0.547 176.895 177.300 0.237 0.000 1.223 138 P CA -0.340 62.888 63.100 0.213 0.000 0.785 138 P CB 0.409 32.311 31.700 0.336 0.000 0.923 139 D N 1.567 122.094 120.400 0.212 0.000 2.533 139 D HA -0.022 4.639 4.640 0.035 0.000 0.236 139 D C 0.623 177.126 176.300 0.338 0.000 1.137 139 D CA 0.686 54.726 54.000 0.067 0.000 0.867 139 D CB -0.428 40.399 40.800 0.046 0.000 1.170 139 D HN 0.407 nan 8.370 nan 0.000 0.474 140 F N -1.619 118.569 119.950 0.397 0.000 2.748 140 F HA -0.305 4.241 4.527 0.031 0.000 0.370 140 F C 0.987 177.102 175.800 0.525 0.000 0.620 140 F CA 0.509 58.783 58.000 0.457 0.000 1.233 140 F CB -1.733 37.504 39.000 0.395 0.000 1.708 140 F HN 0.413 nan 8.300 nan 0.000 0.298 141 A N 0.950 124.059 122.820 0.481 0.000 2.425 141 A HA 0.547 4.888 4.320 0.035 0.000 0.249 141 A C -0.296 177.357 177.584 0.115 0.000 1.084 141 A CA -0.214 51.904 52.037 0.135 0.000 0.781 141 A CB 0.643 19.633 19.000 -0.017 0.000 1.019 141 A HN 0.404 nan 8.150 nan 0.000 0.490 142 L N 4.370 125.589 121.223 -0.007 0.000 2.265 142 L HA 0.608 4.969 4.340 0.035 0.000 0.289 142 L C -0.239 176.618 176.870 -0.021 0.000 1.033 142 L CA -0.235 54.628 54.840 0.038 0.000 0.814 142 L CB 1.232 43.272 42.059 -0.033 0.000 1.203 142 L HN 0.708 nan 8.230 nan 0.000 0.423 143 V N 4.666 124.607 119.914 0.045 0.000 2.604 143 V HA 0.950 5.091 4.120 0.035 0.000 0.305 143 V C -0.573 175.544 176.094 0.038 0.000 1.043 143 V CA -0.369 61.938 62.300 0.012 0.000 0.888 143 V CB 1.535 33.364 31.823 0.009 0.000 0.995 143 V HN 0.815 nan 8.190 nan 0.000 0.429 144 V N 0.646 120.567 119.914 0.011 0.000 3.078 144 V HA 1.128 5.269 4.120 0.035 0.000 0.311 144 V C 0.213 176.309 176.094 0.003 0.000 1.138 144 V CA -0.040 62.270 62.300 0.017 0.000 1.007 144 V CB 1.082 32.912 31.823 0.012 0.000 1.045 144 V HN 2.762 nan 8.190 nan 0.000 0.432 145 G N 0.581 109.384 108.800 0.004 0.000 2.555 145 G HA2 0.244 4.225 3.960 0.035 0.000 0.686 145 G HA3 0.244 4.225 3.960 0.035 0.000 0.686 145 G C -1.170 173.727 174.900 -0.004 0.000 1.275 145 G CA -0.308 44.791 45.100 -0.002 0.000 0.871 145 G HN 1.804 nan 8.290 nan 0.000 0.603 146 V N 3.319 123.229 119.914 -0.007 0.000 2.304 146 V HA 0.552 4.693 4.120 0.035 0.000 0.278 146 V C -0.925 175.164 176.094 -0.009 0.000 1.018 146 V CA -0.641 61.654 62.300 -0.010 0.000 0.814 146 V CB 0.856 32.671 31.823 -0.013 0.000 1.021 146 V HN 0.883 nan 8.190 nan 0.000 0.440 147 P HA 0.553 nan 4.420 nan 0.000 0.276 147 P C -0.365 176.933 177.300 -0.002 0.000 1.261 147 P CA -0.440 62.658 63.100 -0.004 0.000 0.800 147 P CB 1.198 32.899 31.700 0.001 0.000 1.066 148 A N 1.931 124.751 122.820 0.001 0.000 2.440 148 A HA 0.395 4.736 4.320 0.035 0.000 0.251 148 A C 0.385 177.966 177.584 -0.004 0.000 1.089 148 A CA -0.243 51.794 52.037 0.001 0.000 0.779 148 A CB -0.066 18.938 19.000 0.007 0.000 1.022 148 A HN 0.426 nan 8.150 nan 0.000 0.492 149 R N 1.317 121.809 120.500 -0.014 0.000 2.807 149 R HA 0.347 4.708 4.340 0.035 0.000 0.276 149 R C -0.669 175.601 176.300 -0.050 0.000 0.979 149 R CA -0.684 55.400 56.100 -0.027 0.000 0.928 149 R CB 1.677 31.961 30.300 -0.026 0.000 1.191 149 R HN 0.931 nan 8.270 nan 0.000 0.471 150 Q N 2.206 121.957 119.800 -0.082 0.000 2.286 150 Q HA 0.230 4.591 4.340 0.035 0.000 0.257 150 Q C 0.683 176.586 176.000 -0.160 0.000 0.941 150 Q CA -0.018 55.696 55.803 -0.148 0.000 0.912 150 Q CB 0.696 29.297 28.738 -0.228 0.000 1.192 150 Q HN 0.758 nan 8.270 nan 0.000 0.410 151 I N 0.179 120.649 120.570 -0.168 0.000 4.288 151 I HA 0.583 4.774 4.170 0.035 0.000 0.331 151 I C 0.512 176.515 176.117 -0.191 0.000 1.322 151 I CA -0.173 61.039 61.300 -0.146 0.000 1.149 151 I CB 1.034 38.980 38.000 -0.090 0.000 1.112 151 I HN 0.559 nan 8.210 nan 0.000 0.403 152 G N 0.155 108.779 108.800 -0.293 0.000 2.490 152 G HA2 0.432 4.413 3.960 0.035 0.000 0.308 152 G HA3 0.432 4.413 3.960 0.035 0.000 0.308 152 G C -2.590 172.035 174.900 -0.457 0.000 1.286 152 G CA -0.783 44.139 45.100 -0.297 0.000 0.825 152 G HN 0.173 nan 8.290 nan 0.000 0.479 153 W N -0.624 120.678 121.300 0.004 0.000 2.785 153 W HA 0.731 5.404 4.660 0.022 0.000 0.333 153 W C -0.336 176.174 176.519 -0.014 0.000 1.062 153 W CA -0.845 56.516 57.345 0.027 0.000 1.233 153 W CB 2.547 31.994 29.460 -0.021 0.000 1.413 153 W HN 0.406 nan 8.180 nan 0.000 0.489 154 M N 2.962 122.753 119.600 0.319 0.000 2.294 154 M HA 0.367 4.868 4.480 0.035 0.000 0.335 154 M C 0.335 176.751 176.300 0.193 0.000 1.079 154 M CA -1.059 54.351 55.300 0.183 0.000 0.982 154 M CB 1.294 34.028 32.600 0.223 0.000 1.651 154 M HN 0.404 nan 8.290 nan 0.000 0.437 155 S N 4.253 119.960 115.700 0.013 0.000 2.596 155 S HA 0.305 4.796 4.470 0.035 0.000 0.260 155 S C 1.068 175.823 174.600 0.258 0.000 1.336 155 S CA -0.326 57.838 58.200 -0.060 0.000 0.993 155 S CB 0.649 63.827 63.200 -0.036 0.000 0.923 155 S HN 0.785 nan 8.310 nan 0.000 0.567 156 R N -0.016 120.654 120.500 0.284 0.000 2.103 156 R HA -0.200 4.161 4.340 0.035 0.000 0.242 156 R C 2.271 178.710 176.300 0.231 0.000 1.142 156 R CA 2.082 58.260 56.100 0.129 0.000 0.960 156 R CB -1.004 29.182 30.300 -0.191 0.000 0.858 156 R HN 0.921 nan 8.270 nan 0.000 0.439 157 H N -0.276 118.868 119.070 0.124 0.000 2.422 157 H HA -0.087 4.490 4.556 0.034 0.000 0.298 157 H C 0.847 176.218 175.328 0.073 0.000 1.098 157 H CA 1.749 57.845 56.048 0.081 0.000 1.315 157 H CB -0.111 29.691 29.762 0.066 0.000 1.382 157 H HN 0.459 nan 8.280 nan 0.000 0.523 158 G N -0.265 108.618 108.800 0.139 0.000 2.215 158 G HA2 -0.225 3.756 3.960 0.035 0.000 0.198 158 G HA3 -0.225 3.756 3.960 0.035 0.000 0.198 158 G C -0.240 174.664 174.900 0.007 0.000 1.047 158 G CA 0.165 45.305 45.100 0.067 0.000 0.747 158 G HN 0.672 nan 8.290 nan 0.000 0.495 159 E N -0.410 119.856 120.200 0.110 0.000 2.343 159 E HA 0.490 4.861 4.350 0.035 0.000 0.270 159 E C 0.059 176.673 176.600 0.024 0.000 0.895 159 E CA -0.819 55.620 56.400 0.064 0.000 0.767 159 E CB 1.198 31.027 29.700 0.215 0.000 1.248 159 E HN 0.264 nan 8.360 nan 0.000 0.440 160 Q N 1.788 121.577 119.800 -0.018 0.000 2.392 160 Q HA 0.189 4.550 4.340 0.035 0.000 0.262 160 Q C -0.364 175.631 176.000 -0.010 0.000 1.003 160 Q CA 0.173 55.967 55.803 -0.015 0.000 0.888 160 Q CB 0.799 29.520 28.738 -0.028 0.000 1.260 160 Q HN 0.426 nan 8.270 nan 0.000 0.435 161 L N 1.394 122.610 121.223 -0.012 0.000 2.375 161 L HA 0.146 4.507 4.340 0.035 0.000 0.271 161 L C 0.386 177.261 176.870 0.008 0.000 1.107 161 L CA -0.463 54.344 54.840 -0.054 0.000 0.806 161 L CB 0.659 42.612 42.059 -0.177 0.000 1.146 161 L HN 0.548 nan 8.230 nan 0.000 0.447 162 D N 3.076 123.469 120.400 -0.011 0.000 2.619 162 D HA 0.305 4.966 4.640 0.035 0.000 0.224 162 D C -1.198 175.117 176.300 0.024 0.000 1.133 162 D CA -0.003 54.002 54.000 0.009 0.000 1.017 162 D CB -0.050 40.744 40.800 -0.010 0.000 1.077 162 D HN 0.122 nan 8.370 nan 0.000 0.503 163 L N 3.711 124.982 121.223 0.079 0.000 2.470 163 L HA 0.507 4.868 4.340 0.035 0.000 0.268 163 L C -2.439 174.570 176.870 0.232 0.000 0.964 163 L CA -1.678 53.222 54.840 0.100 0.000 0.839 163 L CB 2.139 44.204 42.059 0.011 0.000 1.276 163 L HN -0.000 nan 8.230 nan 0.000 0.403 164 P HA 0.145 nan 4.420 nan 0.000 0.272 164 P C 0.800 178.328 177.300 0.380 0.000 1.240 164 P CA -0.286 62.934 63.100 0.199 0.000 0.791 164 P CB 1.047 32.820 31.700 0.121 0.000 0.978 165 L N -0.754 120.622 121.223 0.255 0.000 2.141 165 L HA -0.057 4.304 4.340 0.035 0.000 0.209 165 L C 1.338 178.418 176.870 0.350 0.000 1.094 165 L CA 1.276 56.283 54.840 0.278 0.000 0.763 165 L CB -0.404 41.656 42.059 0.001 0.000 0.908 165 L HN 0.308 nan 8.230 nan 0.000 0.437 166 R N -0.367 120.262 120.500 0.214 0.000 2.778 166 R HA 0.642 5.003 4.340 0.035 0.000 0.277 166 R C 0.199 176.575 176.300 0.127 0.000 0.977 166 R CA 0.178 56.374 56.100 0.160 0.000 0.950 166 R CB 1.254 31.613 30.300 0.098 0.000 1.165 166 R HN 0.175 nan 8.270 nan 0.000 0.474 167 G N 1.778 110.638 108.800 0.101 0.000 2.508 167 G HA2 -0.235 3.746 3.960 0.035 0.000 0.220 167 G HA3 -0.235 3.746 3.960 0.035 0.000 0.220 167 G C -1.064 173.864 174.900 0.047 0.000 1.287 167 G CA -0.721 44.418 45.100 0.064 0.000 0.916 167 G HN 0.523 nan 8.290 nan 0.000 0.574 168 N N 1.271 119.987 118.700 0.028 0.000 2.342 168 N HA 0.784 5.545 4.740 0.035 0.000 0.293 168 N C 0.152 175.662 175.510 -0.001 0.000 1.026 168 N CA 0.526 53.580 53.050 0.006 0.000 0.857 168 N CB 1.715 40.205 38.487 0.004 0.000 1.256 168 N HN 1.672 nan 8.380 nan 0.000 0.484 169 A N 1.261 124.067 122.820 -0.022 0.000 2.511 169 A HA 0.623 4.964 4.320 0.035 0.000 0.293 169 A C -1.564 175.991 177.584 -0.048 0.000 1.098 169 A CA -0.676 51.347 52.037 -0.024 0.000 0.643 169 A CB 1.551 20.545 19.000 -0.009 0.000 1.302 169 A HN 0.553 nan 8.150 nan 0.000 0.446 170 E N -0.990 119.186 120.200 -0.040 0.000 2.367 170 E HA 0.707 5.078 4.350 0.035 0.000 0.273 170 E C -0.606 175.975 176.600 -0.032 0.000 0.903 170 E CA -0.630 55.744 56.400 -0.044 0.000 0.764 170 E CB 2.497 32.175 29.700 -0.038 0.000 1.252 170 E HN 1.291 nan 8.360 nan 0.000 0.446 171 A N 1.040 123.850 122.820 -0.017 0.000 2.602 171 A HA 0.800 5.141 4.320 0.035 0.000 0.290 171 A C -1.143 176.470 177.584 0.049 0.000 1.114 171 A CA -0.598 51.436 52.037 -0.004 0.000 0.683 171 A CB 2.170 21.148 19.000 -0.036 0.000 1.281 171 A HN 0.400 nan 8.150 nan 0.000 0.416 172 T N 0.338 114.911 114.554 0.031 0.000 2.886 172 T HA 0.441 4.812 4.350 0.035 0.000 0.292 172 T C -0.500 174.222 174.700 0.037 0.000 1.012 172 T CA -0.243 61.891 62.100 0.057 0.000 0.982 172 T CB 1.156 70.022 68.868 -0.002 0.000 1.018 172 T HN 1.189 nan 8.240 nan 0.000 0.451 173 C N 6.456 125.815 119.300 0.097 0.000 2.576 173 C HA 0.366 4.847 4.460 0.035 0.000 0.401 173 C C -0.756 174.192 174.990 -0.070 0.000 1.314 173 C CA -1.798 57.239 59.018 0.031 0.000 1.855 173 C CB 0.029 27.862 27.740 0.154 0.000 2.537 173 C HN 0.662 nan 8.230 nan 0.000 0.578 174 P HA -0.084 nan 4.420 nan 0.000 0.225 174 P C 1.022 178.107 177.300 -0.360 0.000 1.156 174 P CA 1.543 64.464 63.100 -0.298 0.000 0.787 174 P CB -0.135 31.323 31.700 -0.403 0.000 0.802 175 H N -0.133 118.830 119.070 -0.178 0.000 2.448 175 H HA 0.054 4.630 4.556 0.034 0.000 0.292 175 H C 1.620 176.873 175.328 -0.125 0.000 1.035 175 H CA 2.184 58.093 56.048 -0.232 0.000 1.349 175 H CB -0.407 28.997 29.762 -0.597 0.000 1.425 175 H HN 0.297 nan 8.280 nan 0.000 0.539 176 T N -4.461 110.104 114.554 0.018 0.000 2.959 176 T HA 0.290 4.661 4.350 0.035 0.000 0.254 176 T C 1.756 176.456 174.700 -0.000 0.000 1.003 176 T CA 0.608 62.724 62.100 0.027 0.000 0.950 176 T CB 0.538 69.439 68.868 0.055 0.000 1.090 176 T HN 0.393 nan 8.240 nan 0.000 0.503 177 G N 1.809 110.599 108.800 -0.016 0.000 2.168 177 G HA2 -0.278 3.703 3.960 0.035 0.000 0.263 177 G HA3 -0.278 3.703 3.960 0.035 0.000 0.263 177 G C -0.171 174.713 174.900 -0.027 0.000 0.977 177 G CA 0.287 45.372 45.100 -0.025 0.000 0.659 177 G HN 0.696 nan 8.290 nan 0.000 0.533 178 E N 0.354 120.544 120.200 -0.018 0.000 2.452 178 E HA 0.259 4.630 4.350 0.035 0.000 0.261 178 E C 0.879 177.400 176.600 -0.131 0.000 0.987 178 E CA 0.212 56.549 56.400 -0.105 0.000 0.926 178 E CB 0.381 30.018 29.700 -0.105 0.000 0.934 178 E HN 0.404 nan 8.360 nan 0.000 0.452 179 R N 2.394 122.744 120.500 -0.251 0.000 2.428 179 R HA 0.341 4.702 4.340 0.035 0.000 0.294 179 R C -1.014 175.013 176.300 -0.455 0.000 1.000 179 R CA -0.478 55.500 56.100 -0.203 0.000 0.960 179 R CB 0.833 31.044 30.300 -0.147 0.000 1.076 179 R HN 0.446 nan 8.270 nan 0.000 0.475 180 Y N 1.852 122.032 120.300 -0.200 0.000 2.446 180 Y HA 0.493 5.062 4.550 0.033 0.000 0.345 180 Y C 0.083 175.841 175.900 -0.236 0.000 0.984 180 Y CA -0.751 57.176 58.100 -0.287 0.000 1.058 180 Y CB 1.703 39.936 38.460 -0.377 0.000 1.220 180 Y HN 0.311 nan 8.280 nan 0.000 0.455 181 I N 3.804 124.297 120.570 -0.129 0.000 2.498 181 I HA 0.310 4.501 4.170 0.035 0.000 0.290 181 I C -1.399 174.619 176.117 -0.165 0.000 1.032 181 I CA -0.897 60.330 61.300 -0.121 0.000 1.073 181 I CB 1.968 39.907 38.000 -0.101 0.000 1.251 181 I HN 0.339 nan 8.210 nan 0.000 0.426 182 L N 6.061 127.186 121.223 -0.162 0.000 2.296 182 L HA 0.567 4.928 4.340 0.035 0.000 0.286 182 L C -0.567 176.254 176.870 -0.082 0.000 1.023 182 L CA 0.364 55.093 54.840 -0.186 0.000 0.812 182 L CB 1.555 43.501 42.059 -0.188 0.000 1.223 182 L HN 0.516 nan 8.230 nan 0.000 0.421 183 T N 3.669 118.189 114.554 -0.056 0.000 2.864 183 T HA 0.279 4.650 4.350 0.035 0.000 0.299 183 T C -0.846 173.865 174.700 0.019 0.000 1.011 183 T CA -0.390 61.702 62.100 -0.013 0.000 0.975 183 T CB 0.645 69.507 68.868 -0.009 0.000 0.962 183 T HN 0.648 nan 8.240 nan 0.000 0.448 184 D N 2.780 123.199 120.400 0.032 0.000 2.704 184 D HA -0.202 4.459 4.640 0.035 0.000 0.232 184 D C 1.314 177.668 176.300 0.090 0.000 1.183 184 D CA 1.911 55.944 54.000 0.055 0.000 0.647 184 D CB -1.120 39.709 40.800 0.047 0.000 1.013 184 D HN 1.256 nan 8.370 nan 0.000 0.415 185 G N -2.029 106.839 108.800 0.113 0.000 2.159 185 G HA2 -0.291 3.690 3.960 0.035 0.000 0.256 185 G HA3 -0.291 3.690 3.960 0.035 0.000 0.256 185 G C 0.301 175.366 174.900 0.275 0.000 0.977 185 G CA 0.270 45.505 45.100 0.225 0.000 0.652 185 G HN 0.593 nan 8.290 nan 0.000 0.531 186 V N 0.469 120.450 119.914 0.112 0.000 2.417 186 V HA 0.592 4.733 4.120 0.035 0.000 0.291 186 V C 0.664 176.672 176.094 -0.143 0.000 1.024 186 V CA -0.606 61.742 62.300 0.080 0.000 0.861 186 V CB 1.530 33.410 31.823 0.095 0.000 0.985 186 V HN 0.575 nan 8.190 nan 0.000 0.436 187 C N 7.536 126.625 119.300 -0.352 0.000 2.341 187 C HA 0.889 5.370 4.460 0.035 0.000 0.338 187 C C 0.236 175.202 174.990 -0.040 0.000 1.257 187 C CA -0.558 58.162 59.018 -0.496 0.000 1.883 187 C CB 0.107 27.099 27.740 -1.247 0.000 2.334 187 C HN 1.101 nan 8.230 nan 0.000 0.524 188 R N 4.501 124.945 120.500 -0.093 0.000 2.808 188 R HA 0.717 5.078 4.340 0.035 0.000 0.272 188 R C -1.487 174.682 176.300 -0.218 0.000 0.995 188 R CA -0.966 55.151 56.100 0.027 0.000 0.917 188 R CB 0.928 31.255 30.300 0.045 0.000 1.217 188 R HN 0.554 nan 8.270 nan 0.000 0.471 189 L N 2.009 123.095 121.223 -0.228 0.000 2.490 189 L HA 0.337 4.698 4.340 0.035 0.000 0.274 189 L C 0.130 176.827 176.870 -0.287 0.000 1.201 189 L CA 0.612 55.172 54.840 -0.465 0.000 0.869 189 L CB 0.924 42.811 42.059 -0.287 0.000 1.123 189 L HN 0.919 nan 8.230 nan 0.000 0.484 190 A N 0.000 122.619 122.820 -0.335 0.000 2.254 190 A HA 0.000 4.341 4.320 0.035 0.000 0.244 190 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 190 A CB 0.000 18.892 19.000 -0.179 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486