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 2vad_1_A DATA FIRST_RESID 4 DATA SEQUENCE TEDVIKEFMQ FKVRMEGSVN GHYFEIEGEG EGKPYEGTQT AKLQVTKGGP DATA SEQUENCE LPFAWDILSP QFXXXSKAYV KHPADIPDYM KLSFPEGFTW ERSMNFEDGG DATA SEQUENCE VVEVQQDSSL QDGTFIYKVK FKGVNFPADG PVMQKKTAGW EPSTEKLYPQ DATA SEQUENCE DGVLKGEISH ALKLKDGGHY TCDFKTVYKA KKPVQLPGNH YVDSKLDITN DATA SEQUENCE HNEDYTVVEQ YEHAEARHSG 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.801 174.700 0.169 0.000 1.109 4 T CA 0.000 62.185 62.100 0.142 0.000 1.349 4 T CB 0.000 68.971 68.868 0.172 0.000 0.612 5 E N 1.472 121.731 120.200 0.098 0.000 2.204 5 E HA -0.121 4.279 4.350 0.084 0.000 0.194 5 E C 1.500 178.133 176.600 0.056 0.000 0.989 5 E CA 1.424 57.856 56.400 0.053 0.000 0.824 5 E CB -0.301 29.371 29.700 -0.048 0.000 0.756 5 E HN 0.546 nan 8.360 nan 0.000 0.477 6 D N 0.515 120.944 120.400 0.049 0.000 2.149 6 D HA -0.102 4.588 4.640 0.084 0.000 0.201 6 D C 1.826 178.148 176.300 0.037 0.000 0.972 6 D CA 1.058 55.080 54.000 0.036 0.000 0.835 6 D CB 0.374 41.193 40.800 0.031 0.000 0.966 6 D HN 0.138 nan 8.370 nan 0.000 0.476 7 V N 0.230 120.177 119.914 0.054 0.000 2.492 7 V HA 0.156 4.326 4.120 0.084 0.000 0.241 7 V C 1.091 177.179 176.094 -0.010 0.000 1.041 7 V CA 0.458 62.779 62.300 0.037 0.000 1.057 7 V CB 0.174 32.048 31.823 0.086 0.000 0.711 7 V HN 0.140 nan 8.190 nan 0.000 0.468 8 I N 2.028 122.626 120.570 0.046 0.000 2.306 8 I HA 0.281 4.501 4.170 0.084 0.000 0.288 8 I C 0.028 176.233 176.117 0.147 0.000 1.036 8 I CA -0.411 60.894 61.300 0.008 0.000 1.221 8 I CB 0.818 38.824 38.000 0.009 0.000 1.385 8 I HN 0.117 nan 8.210 nan 0.000 0.472 9 K N 4.973 125.409 120.400 0.060 0.000 2.120 9 K HA 0.183 4.553 4.320 0.084 0.000 0.245 9 K C 0.870 177.629 176.600 0.265 0.000 1.024 9 K CA -0.289 56.082 56.287 0.141 0.000 0.906 9 K CB 0.949 33.495 32.500 0.077 0.000 1.051 9 K HN 0.499 nan 8.250 nan 0.000 0.491 10 E N 0.062 120.429 120.200 0.278 0.000 2.268 10 E HA -0.111 4.289 4.350 0.084 0.000 0.195 10 E C -0.110 176.695 176.600 0.342 0.000 0.995 10 E CA 0.770 57.379 56.400 0.349 0.000 0.836 10 E CB 0.034 29.869 29.700 0.225 0.000 0.763 10 E HN 0.285 nan 8.360 nan 0.000 0.491 11 F N 0.923 120.954 119.950 0.135 0.000 2.507 11 F HA 0.416 4.994 4.527 0.084 0.000 0.325 11 F C -0.946 174.915 175.800 0.102 0.000 1.116 11 F CA -0.914 57.166 58.000 0.134 0.000 0.930 11 F CB 1.040 40.098 39.000 0.098 0.000 1.146 11 F HN -0.310 nan 8.300 nan 0.000 0.447 12 M N 5.387 124.661 119.600 -0.542 0.000 2.446 12 M HA 0.348 4.878 4.480 0.084 0.000 0.294 12 M C -1.091 174.967 176.300 -0.403 0.000 1.158 12 M CA -0.467 54.574 55.300 -0.431 0.000 0.899 12 M CB 2.535 34.990 32.600 -0.243 0.000 1.687 12 M HN 0.649 nan 8.290 nan 0.000 0.455 13 Q N 1.870 121.480 119.800 -0.315 0.000 2.215 13 Q HA 0.830 5.220 4.340 0.084 0.000 0.256 13 Q C -1.232 174.828 176.000 0.100 0.000 0.972 13 Q CA -0.629 55.088 55.803 -0.144 0.000 0.889 13 Q CB 2.447 31.098 28.738 -0.145 0.000 1.281 13 Q HN 0.579 nan 8.270 nan 0.000 0.456 14 F N -2.009 117.935 119.950 -0.010 0.000 2.613 14 F HA 0.702 5.274 4.527 0.076 0.000 0.314 14 F C -1.275 174.463 175.800 -0.103 0.000 1.075 14 F CA -1.178 56.765 58.000 -0.094 0.000 0.945 14 F CB 1.461 40.313 39.000 -0.245 0.000 1.310 14 F HN 0.192 nan 8.300 nan 0.000 0.467 15 K N 2.041 122.526 120.400 0.142 0.000 2.316 15 K HA 0.765 5.135 4.320 0.084 0.000 0.251 15 K C -1.777 174.967 176.600 0.239 0.000 0.934 15 K CA -1.264 55.103 56.287 0.134 0.000 0.802 15 K CB 2.849 35.390 32.500 0.069 0.000 1.171 15 K HN 0.654 nan 8.250 nan 0.000 0.426 16 V N 2.380 122.482 119.914 0.313 0.000 2.841 16 V HA 0.583 4.753 4.120 0.084 0.000 0.310 16 V C -1.637 174.635 176.094 0.297 0.000 1.090 16 V CA -0.715 61.822 62.300 0.396 0.000 0.930 16 V CB 2.015 34.228 31.823 0.650 0.000 1.014 16 V HN 0.805 nan 8.190 nan 0.000 0.425 17 R N 5.579 126.242 120.500 0.271 0.000 2.628 17 R HA 0.724 5.115 4.340 0.084 0.000 0.288 17 R C -1.266 175.164 176.300 0.217 0.000 0.980 17 R CA -0.606 55.624 56.100 0.217 0.000 0.891 17 R CB 1.958 32.344 30.300 0.144 0.000 1.188 17 R HN 0.866 nan 8.270 nan 0.000 0.450 18 M N 3.123 122.860 119.600 0.227 0.000 2.393 18 M HA 0.432 4.962 4.480 0.084 0.000 0.316 18 M C -1.478 174.828 176.300 0.010 0.000 1.087 18 M CA -0.396 54.992 55.300 0.148 0.000 0.937 18 M CB 2.120 34.873 32.600 0.255 0.000 1.668 18 M HN 0.649 nan 8.290 nan 0.000 0.438 19 E N 2.533 122.687 120.200 -0.077 0.000 2.199 19 E HA 0.767 5.167 4.350 0.084 0.000 0.269 19 E C -0.721 175.678 176.600 -0.335 0.000 0.899 19 E CA -0.789 55.484 56.400 -0.212 0.000 0.772 19 E CB 2.438 32.142 29.700 0.007 0.000 1.155 19 E HN 0.909 nan 8.360 nan 0.000 0.408 20 G N 0.652 108.966 108.800 -0.809 0.000 2.649 20 G HA2 0.564 4.574 3.960 0.084 0.000 0.290 20 G HA3 0.564 4.574 3.960 0.084 0.000 0.290 20 G C -1.275 173.256 174.900 -0.615 0.000 1.426 20 G CA -0.622 44.066 45.100 -0.686 0.000 0.794 20 G HN 0.466 nan 8.290 nan 0.000 0.483 21 S N -1.660 114.073 115.700 0.055 0.000 2.564 21 S HA 0.786 5.306 4.470 0.084 0.000 0.274 21 S C -1.447 173.404 174.600 0.418 0.000 1.124 21 S CA -0.780 57.613 58.200 0.321 0.000 0.869 21 S CB 2.072 65.426 63.200 0.257 0.000 1.105 21 S HN 1.114 nan 8.310 nan 0.000 0.472 22 V N 2.643 122.752 119.914 0.325 0.000 2.525 22 V HA 0.484 4.654 4.120 0.084 0.000 0.299 22 V C -0.478 175.693 176.094 0.128 0.000 1.034 22 V CA -0.818 61.510 62.300 0.046 0.000 0.863 22 V CB 0.965 32.362 31.823 -0.710 0.000 0.999 22 V HN 1.046 nan 8.190 nan 0.000 0.423 23 N N 4.034 122.833 118.700 0.165 0.000 2.710 23 N HA -0.221 4.569 4.740 0.084 0.000 0.249 23 N C 1.172 176.784 175.510 0.169 0.000 1.059 23 N CA 1.916 55.062 53.050 0.159 0.000 0.720 23 N CB -1.028 37.550 38.487 0.151 0.000 0.983 23 N HN 1.514 nan 8.380 nan 0.000 0.544 24 G N -1.675 107.233 108.800 0.180 0.000 2.217 24 G HA2 -0.364 3.646 3.960 0.084 0.000 0.246 24 G HA3 -0.364 3.646 3.960 0.084 0.000 0.246 24 G C -0.102 174.937 174.900 0.233 0.000 0.990 24 G CA 0.453 45.656 45.100 0.173 0.000 0.627 24 G HN 0.842 nan 8.290 nan 0.000 0.522 25 H N 0.079 119.281 119.070 0.219 0.000 2.864 25 H HA 0.545 5.147 4.556 0.077 0.000 0.281 25 H C 0.054 175.629 175.328 0.413 0.000 1.093 25 H CA -0.645 55.576 56.048 0.289 0.000 1.453 25 H CB 0.002 29.947 29.762 0.304 0.000 1.462 25 H HN 0.283 nan 8.280 nan 0.000 0.480 26 Y N 6.908 127.194 120.300 -0.025 0.000 2.346 26 Y HA 0.311 4.934 4.550 0.122 0.000 0.330 26 Y C -1.126 174.903 175.900 0.215 0.000 1.178 26 Y CA -0.561 57.570 58.100 0.052 0.000 1.331 26 Y CB 0.196 38.625 38.460 -0.050 0.000 1.253 26 Y HN 0.609 nan 8.280 nan 0.000 0.529 27 F N 1.109 120.658 119.950 -0.667 0.000 2.711 27 F HA 0.723 5.277 4.527 0.046 0.000 0.313 27 F C -1.743 173.713 175.800 -0.573 0.000 1.141 27 F CA -1.263 56.491 58.000 -0.410 0.000 0.941 27 F CB 1.469 40.479 39.000 0.017 0.000 1.349 27 F HN 0.390 nan 8.300 nan 0.000 0.464 28 E N 1.571 121.697 120.200 -0.122 0.000 2.314 28 E HA 0.712 5.112 4.350 0.084 0.000 0.272 28 E C -1.542 175.169 176.600 0.184 0.000 0.884 28 E CA -0.847 55.517 56.400 -0.060 0.000 0.753 28 E CB 3.432 33.118 29.700 -0.024 0.000 1.213 28 E HN 0.607 nan 8.360 nan 0.000 0.432 29 I N 1.656 122.358 120.570 0.219 0.000 2.619 29 I HA 0.299 4.519 4.170 0.084 0.000 0.292 29 I C -0.658 175.583 176.117 0.208 0.000 1.100 29 I CA -0.555 60.903 61.300 0.264 0.000 1.043 29 I CB 2.175 40.420 38.000 0.409 0.000 1.239 29 I HN 0.382 nan 8.210 nan 0.000 0.420 30 E N 3.358 123.645 120.200 0.145 0.000 2.266 30 E HA 0.772 5.172 4.350 0.084 0.000 0.268 30 E C -0.563 176.079 176.600 0.069 0.000 0.879 30 E CA -0.800 55.671 56.400 0.119 0.000 0.762 30 E CB 3.024 32.779 29.700 0.092 0.000 1.199 30 E HN 0.785 nan 8.360 nan 0.000 0.422 31 G N 1.359 110.205 108.800 0.078 0.000 2.645 31 G HA2 0.515 4.526 3.960 0.084 0.000 0.292 31 G HA3 0.515 4.526 3.960 0.084 0.000 0.292 31 G C -1.364 173.550 174.900 0.024 0.000 1.415 31 G CA -0.551 44.563 45.100 0.024 0.000 0.785 31 G HN 0.409 nan 8.290 nan 0.000 0.483 32 E N -1.489 118.660 120.200 -0.085 0.000 2.383 32 E HA 0.631 5.031 4.350 0.084 0.000 0.275 32 E C -0.475 175.809 176.600 -0.526 0.000 0.918 32 E CA -0.913 55.341 56.400 -0.243 0.000 0.764 32 E CB 2.773 32.377 29.700 -0.160 0.000 1.252 32 E HN 0.850 nan 8.360 nan 0.000 0.449 33 G N 0.901 109.022 108.800 -1.130 0.000 2.708 33 G HA2 0.664 4.675 3.960 0.084 0.000 0.289 33 G HA3 0.664 4.675 3.960 0.084 0.000 0.289 33 G C -1.494 172.875 174.900 -0.886 0.000 1.416 33 G CA -0.615 43.682 45.100 -1.339 0.000 0.829 33 G HN 0.566 nan 8.290 nan 0.000 0.480 34 E N -1.597 118.343 120.200 -0.434 0.000 2.416 34 E HA 0.710 5.111 4.350 0.084 0.000 0.280 34 E C -0.413 176.151 176.600 -0.061 0.000 1.055 34 E CA -0.771 55.514 56.400 -0.192 0.000 0.825 34 E CB 1.683 31.333 29.700 -0.083 0.000 1.312 34 E HN 1.678 nan 8.360 nan 0.000 0.452 35 G N 0.484 109.315 108.800 0.052 0.000 2.340 35 G HA2 0.349 4.359 3.960 0.084 0.000 0.299 35 G HA3 0.349 4.359 3.960 0.084 0.000 0.299 35 G C -1.749 173.404 174.900 0.423 0.000 1.291 35 G CA -1.022 44.221 45.100 0.239 0.000 0.841 35 G HN 0.333 nan 8.290 nan 0.000 0.500 36 K N 1.311 121.971 120.400 0.433 0.000 2.473 36 K HA 0.351 4.721 4.320 0.084 0.000 0.246 36 K C -2.019 174.763 176.600 0.303 0.000 1.011 36 K CA -1.667 54.835 56.287 0.358 0.000 0.984 36 K CB 2.801 35.486 32.500 0.308 0.000 1.250 36 K HN 0.046 nan 8.250 nan 0.000 0.454 37 P HA -0.155 nan 4.420 nan 0.000 0.218 37 P C 0.307 177.481 177.300 -0.210 0.000 1.148 37 P CA 1.202 64.165 63.100 -0.228 0.000 0.822 37 P CB 0.116 31.443 31.700 -0.622 0.000 0.784 38 Y N -0.909 119.453 120.300 0.102 0.000 2.544 38 Y HA 0.029 4.630 4.550 0.085 0.000 0.286 38 Y C 2.045 178.017 175.900 0.121 0.000 1.141 38 Y CA 0.483 58.643 58.100 0.099 0.000 1.299 38 Y CB -0.244 38.263 38.460 0.077 0.000 1.030 38 Y HN -0.056 nan 8.280 nan 0.000 0.543 39 E N -0.775 119.579 120.200 0.256 0.000 2.460 39 E HA 0.165 4.566 4.350 0.084 0.000 0.200 39 E C 1.606 178.349 176.600 0.237 0.000 1.011 39 E CA 0.677 57.211 56.400 0.224 0.000 0.912 39 E CB 0.429 30.251 29.700 0.203 0.000 0.953 39 E HN 0.392 nan 8.360 nan 0.000 0.494 40 G N 2.392 111.326 108.800 0.225 0.000 2.147 40 G HA2 -0.258 3.752 3.960 0.084 0.000 0.244 40 G HA3 -0.258 3.752 3.960 0.084 0.000 0.244 40 G C 0.405 175.459 174.900 0.257 0.000 1.005 40 G CA 0.806 46.044 45.100 0.231 0.000 0.713 40 G HN 0.324 nan 8.290 nan 0.000 0.515 41 T N -2.328 112.346 114.554 0.200 0.000 2.863 41 T HA 0.792 5.192 4.350 0.084 0.000 0.285 41 T C -0.575 174.125 174.700 0.001 0.000 1.009 41 T CA 0.166 62.291 62.100 0.041 0.000 0.989 41 T CB 2.455 71.374 68.868 0.086 0.000 1.004 41 T HN 1.319 nan 8.240 nan 0.000 0.455 42 Q N 0.191 119.849 119.800 -0.236 0.000 2.578 42 Q HA 0.666 5.057 4.340 0.084 0.000 0.284 42 Q C -1.483 174.443 176.000 -0.123 0.000 0.960 42 Q CA -1.087 54.603 55.803 -0.187 0.000 0.809 42 Q CB 1.836 30.328 28.738 -0.410 0.000 1.462 42 Q HN 0.682 nan 8.270 nan 0.000 0.392 43 T N -0.467 114.102 114.554 0.025 0.000 2.907 43 T HA 0.884 5.285 4.350 0.084 0.000 0.292 43 T C -1.640 173.089 174.700 0.049 0.000 1.043 43 T CA -0.012 62.157 62.100 0.115 0.000 1.003 43 T CB 1.813 70.799 68.868 0.198 0.000 1.084 43 T HN 0.885 nan 8.240 nan 0.000 0.483 44 A N 2.879 125.759 122.820 0.100 0.000 2.475 44 A HA 0.805 5.175 4.320 0.084 0.000 0.301 44 A C -1.083 176.516 177.584 0.024 0.000 1.059 44 A CA -0.846 51.222 52.037 0.052 0.000 0.710 44 A CB 1.694 20.864 19.000 0.283 0.000 1.288 44 A HN 0.817 nan 8.150 nan 0.000 0.408 45 K N 2.092 122.465 120.400 -0.045 0.000 2.413 45 K HA 0.613 4.983 4.320 0.084 0.000 0.257 45 K C -1.585 174.973 176.600 -0.070 0.000 0.946 45 K CA -0.597 55.659 56.287 -0.052 0.000 0.823 45 K CB 0.892 33.357 32.500 -0.059 0.000 1.109 45 K HN 0.513 nan 8.250 nan 0.000 0.427 46 L N 3.207 124.377 121.223 -0.089 0.000 2.346 46 L HA 0.490 4.881 4.340 0.084 0.000 0.274 46 L C -0.438 176.404 176.870 -0.046 0.000 1.007 46 L CA -0.468 54.316 54.840 -0.095 0.000 0.818 46 L CB 1.387 43.369 42.059 -0.129 0.000 1.284 46 L HN 0.781 nan 8.230 nan 0.000 0.424 47 Q N 1.042 120.851 119.800 0.014 0.000 2.337 47 Q HA 0.517 4.907 4.340 0.084 0.000 0.270 47 Q C -1.461 174.609 176.000 0.116 0.000 1.043 47 Q CA -0.601 55.225 55.803 0.038 0.000 0.794 47 Q CB 2.675 31.425 28.738 0.020 0.000 1.281 47 Q HN 0.436 nan 8.270 nan 0.000 0.446 48 V N 3.808 123.806 119.914 0.140 0.000 2.439 48 V HA 0.076 4.246 4.120 0.084 0.000 0.271 48 V C 1.176 177.347 176.094 0.128 0.000 1.040 48 V CA 0.739 63.147 62.300 0.180 0.000 1.002 48 V CB 0.635 32.566 31.823 0.180 0.000 1.000 48 V HN 1.038 nan 8.190 nan 0.000 0.477 49 T N 1.394 116.029 114.554 0.134 0.000 3.014 49 T HA 0.295 4.696 4.350 0.084 0.000 0.250 49 T C 0.455 175.219 174.700 0.108 0.000 1.060 49 T CA 0.015 62.177 62.100 0.103 0.000 1.040 49 T CB 0.301 69.225 68.868 0.094 0.000 0.971 49 T HN 0.535 nan 8.240 nan 0.000 0.497 50 K N -0.108 120.369 120.400 0.128 0.000 2.527 50 K HA 0.537 4.907 4.320 0.084 0.000 0.260 50 K C 0.234 176.937 176.600 0.171 0.000 0.937 50 K CA -0.558 55.809 56.287 0.134 0.000 0.826 50 K CB 2.031 34.612 32.500 0.136 0.000 1.359 50 K HN 0.093 nan 8.250 nan 0.000 0.434 51 G N 0.744 109.653 108.800 0.181 0.000 2.159 51 G HA2 -0.225 3.785 3.960 0.084 0.000 0.256 51 G HA3 -0.225 3.785 3.960 0.084 0.000 0.256 51 G C 0.316 175.414 174.900 0.330 0.000 0.977 51 G CA -0.030 45.226 45.100 0.260 0.000 0.652 51 G HN 0.835 nan 8.290 nan 0.000 0.531 52 G N 0.244 109.157 108.800 0.188 0.000 2.451 52 G HA2 0.719 4.729 3.960 0.084 0.000 0.303 52 G HA3 0.719 4.729 3.960 0.084 0.000 0.303 52 G C -1.151 173.798 174.900 0.083 0.000 1.166 52 G CA -0.419 44.745 45.100 0.107 0.000 0.884 52 G HN 0.335 nan 8.290 nan 0.000 0.514 53 P HA 0.209 nan 4.420 nan 0.000 0.271 53 P C -0.309 176.918 177.300 -0.121 0.000 1.218 53 P CA -0.292 62.793 63.100 -0.025 0.000 0.780 53 P CB 1.147 32.831 31.700 -0.027 0.000 0.901 54 L N 4.313 125.377 121.223 -0.266 0.000 2.380 54 L HA 0.191 4.581 4.340 0.084 0.000 0.273 54 L C -1.330 175.155 176.870 -0.641 0.000 1.138 54 L CA -1.499 52.964 54.840 -0.628 0.000 0.832 54 L CB 0.465 41.858 42.059 -1.109 0.000 1.124 54 L HN 0.312 nan 8.230 nan 0.000 0.454 55 P HA 0.128 nan 4.420 nan 0.000 0.243 55 P C -0.942 176.224 177.300 -0.224 0.000 1.672 55 P CA 0.095 62.984 63.100 -0.351 0.000 1.000 55 P CB -0.321 31.217 31.700 -0.270 0.000 1.562 56 F N -2.935 116.830 119.950 -0.308 0.000 2.711 56 F HA 0.778 5.346 4.527 0.068 0.000 0.313 56 F C -0.912 174.686 175.800 -0.336 0.000 1.141 56 F CA -2.310 55.494 58.000 -0.328 0.000 0.941 56 F CB 0.386 39.161 39.000 -0.375 0.000 1.349 56 F HN -0.177 nan 8.300 nan 0.000 0.464 57 A N 2.589 125.366 122.820 -0.072 0.000 2.524 57 A HA 0.059 4.430 4.320 0.084 0.000 0.250 57 A C 0.800 178.337 177.584 -0.079 0.000 1.078 57 A CA -0.161 51.773 52.037 -0.172 0.000 0.761 57 A CB -0.312 18.579 19.000 -0.181 0.000 1.012 57 A HN 1.063 nan 8.150 nan 0.000 0.500 58 W N 2.605 123.680 121.300 -0.374 0.000 2.325 58 W HA -0.201 4.495 4.660 0.060 0.000 0.299 58 W C 0.516 177.055 176.519 0.033 0.000 1.215 58 W CA 2.217 59.450 57.345 -0.187 0.000 1.244 58 W CB -0.098 29.233 29.460 -0.215 0.000 1.140 58 W HN 0.848 nan 8.180 nan 0.000 0.523 59 D N 0.939 121.408 120.400 0.114 0.000 2.190 59 D HA -0.231 4.460 4.640 0.084 0.000 0.200 59 D C 1.979 178.470 176.300 0.318 0.000 0.992 59 D CA 2.139 56.251 54.000 0.186 0.000 0.854 59 D CB -0.615 40.124 40.800 -0.102 0.000 0.936 59 D HN 0.500 nan 8.370 nan 0.000 0.462 60 I N -2.237 118.433 120.570 0.167 0.000 2.830 60 I HA -0.102 4.118 4.170 0.084 0.000 0.263 60 I C 1.901 178.182 176.117 0.274 0.000 1.230 60 I CA 0.738 62.260 61.300 0.371 0.000 1.480 60 I CB -0.277 37.856 38.000 0.221 0.000 1.095 60 I HN -0.101 nan 8.210 nan 0.000 0.455 61 L N 1.280 122.426 121.223 -0.128 0.000 2.307 61 L HA -0.021 4.369 4.340 0.084 0.000 0.211 61 L C 2.923 179.645 176.870 -0.247 0.000 1.099 61 L CA 1.024 55.605 54.840 -0.431 0.000 0.816 61 L CB -0.551 41.011 42.059 -0.829 0.000 0.952 61 L HN 0.404 nan 8.230 nan 0.000 0.455 62 S N 0.509 116.248 115.700 0.065 0.000 2.368 62 S HA -0.069 4.452 4.470 0.084 0.000 0.225 62 S C -0.694 174.074 174.600 0.280 0.000 1.030 62 S CA 0.782 59.213 58.200 0.385 0.000 0.999 62 S CB -1.774 61.794 63.200 0.613 0.000 0.844 62 S HN 0.233 nan 8.310 nan 0.000 0.459 63 P HA 0.112 nan 4.420 nan 0.000 0.242 63 P C 0.776 178.097 177.300 0.035 0.000 1.197 63 P CA 0.610 63.729 63.100 0.032 0.000 0.765 63 P CB -0.036 31.628 31.700 -0.060 0.000 0.936 64 Q N -1.667 118.126 119.800 -0.012 0.000 2.384 64 Q HA 0.182 4.572 4.340 0.084 0.000 0.207 64 Q C 0.652 176.612 176.000 -0.067 0.000 0.904 64 Q CA 0.263 56.100 55.803 0.058 0.000 0.933 64 Q CB -0.307 28.410 28.738 -0.035 0.000 1.077 64 Q HN 0.328 nan 8.270 nan 0.000 0.522 70 K N 1.016 121.449 120.400 0.056 0.000 2.487 70 K HA 0.283 4.653 4.320 0.084 0.000 0.192 70 K C 1.852 178.441 176.600 -0.018 0.000 1.027 70 K CA 0.817 57.098 56.287 -0.009 0.000 1.054 70 K CB -0.212 32.208 32.500 -0.134 0.000 0.824 70 K HN 0.621 nan 8.250 nan 0.000 0.510 71 A N 0.026 122.856 122.820 0.016 0.000 2.121 71 A HA -0.115 4.255 4.320 0.084 0.000 0.218 71 A C 0.589 178.019 177.584 -0.258 0.000 1.154 71 A CA 0.829 52.750 52.037 -0.194 0.000 0.679 71 A CB -0.366 18.225 19.000 -0.681 0.000 0.795 71 A HN 0.229 nan 8.150 nan 0.000 0.458 72 Y N -0.279 119.970 120.300 -0.085 0.000 2.839 72 Y HA 0.417 5.017 4.550 0.084 0.000 0.361 72 Y C -0.184 175.706 175.900 -0.016 0.000 1.008 72 Y CA -0.563 57.515 58.100 -0.036 0.000 1.534 72 Y CB 0.134 38.603 38.460 0.015 0.000 1.395 72 Y HN -0.045 nan 8.280 nan 0.000 0.534 73 V N 1.187 121.162 119.914 0.102 0.000 2.370 73 V HA 0.205 4.376 4.120 0.084 0.000 0.283 73 V C 0.107 176.278 176.094 0.129 0.000 1.023 73 V CA -1.596 60.752 62.300 0.081 0.000 0.857 73 V CB 1.704 33.568 31.823 0.068 0.000 0.985 73 V HN 0.241 nan 8.190 nan 0.000 0.443 74 K N 3.668 124.103 120.400 0.058 0.000 2.412 74 K HA 0.188 4.559 4.320 0.084 0.000 0.284 74 K C -0.779 175.805 176.600 -0.028 0.000 1.046 74 K CA -0.051 56.284 56.287 0.081 0.000 0.999 74 K CB 0.105 32.657 32.500 0.087 0.000 0.941 74 K HN 0.755 nan 8.250 nan 0.000 0.474 75 H N 4.074 123.146 119.070 0.004 0.000 2.469 75 H HA 0.322 4.927 4.556 0.083 0.000 0.342 75 H C -2.108 173.208 175.328 -0.020 0.000 1.115 75 H CA -1.795 54.230 56.048 -0.039 0.000 1.204 75 H CB 1.205 30.927 29.762 -0.066 0.000 1.492 75 H HN 0.589 nan 8.280 nan 0.000 0.499 76 P HA 0.052 nan 4.420 nan 0.000 0.269 76 P C 0.423 177.753 177.300 0.049 0.000 1.215 76 P CA -0.226 62.880 63.100 0.009 0.000 0.780 76 P CB 0.760 32.418 31.700 -0.071 0.000 0.898 77 A N 2.310 125.160 122.820 0.051 0.000 1.986 77 A HA -0.211 4.159 4.320 0.084 0.000 0.220 77 A C 1.463 179.074 177.584 0.045 0.000 1.171 77 A CA 2.081 54.148 52.037 0.051 0.000 0.640 77 A CB -1.157 17.868 19.000 0.042 0.000 0.811 77 A HN 0.687 nan 8.150 nan 0.000 0.451 78 D N -0.910 119.523 120.400 0.055 0.000 2.328 78 D HA 0.125 4.816 4.640 0.084 0.000 0.226 78 D C 0.171 176.513 176.300 0.069 0.000 1.066 78 D CA -0.025 54.017 54.000 0.071 0.000 0.861 78 D CB -0.396 40.469 40.800 0.109 0.000 0.912 78 D HN 0.438 nan 8.370 nan 0.000 0.521 79 I N 1.090 121.672 120.570 0.021 0.000 2.390 79 I HA 0.271 4.491 4.170 0.084 0.000 0.283 79 I C -2.416 173.669 176.117 -0.054 0.000 1.016 79 I CA -2.457 58.814 61.300 -0.047 0.000 1.151 79 I CB 1.760 39.656 38.000 -0.174 0.000 1.293 79 I HN -0.372 nan 8.210 nan 0.000 0.458 80 P HA -0.086 nan 4.420 nan 0.000 0.261 80 P C -0.475 176.713 177.300 -0.187 0.000 1.183 80 P CA 0.134 63.190 63.100 -0.074 0.000 0.761 80 P CB 0.449 32.134 31.700 -0.025 0.000 0.785 81 D N 2.784 123.018 120.400 -0.277 0.000 2.522 81 D HA 0.003 4.693 4.640 0.084 0.000 0.218 81 D C 0.863 176.983 176.300 -0.299 0.000 1.149 81 D CA -0.416 53.223 54.000 -0.602 0.000 0.981 81 D CB -0.274 40.204 40.800 -0.538 0.000 1.041 81 D HN 0.312 nan 8.370 nan 0.000 0.518 82 Y N 3.061 123.156 120.300 -0.340 0.000 2.151 82 Y HA -0.312 4.287 4.550 0.083 0.000 0.284 82 Y C 1.788 177.499 175.900 -0.315 0.000 1.166 82 Y CA 1.861 59.808 58.100 -0.254 0.000 1.163 82 Y CB -0.028 38.303 38.460 -0.215 0.000 0.974 82 Y HN 0.299 nan 8.280 nan 0.000 0.511 83 M N 0.180 119.548 119.600 -0.387 0.000 2.132 83 M HA -0.162 4.368 4.480 0.084 0.000 0.263 83 M C 2.068 178.236 176.300 -0.220 0.000 1.065 83 M CA 1.714 56.642 55.300 -0.619 0.000 1.122 83 M CB -0.330 31.835 32.600 -0.725 0.000 1.365 83 M HN 0.038 nan 8.290 nan 0.000 0.411 84 K N -0.271 120.061 120.400 -0.114 0.000 2.057 84 K HA -0.046 4.324 4.320 0.084 0.000 0.206 84 K C 1.829 178.502 176.600 0.120 0.000 1.050 84 K CA 1.107 57.452 56.287 0.096 0.000 0.935 84 K CB -0.358 32.113 32.500 -0.049 0.000 0.715 84 K HN 0.310 nan 8.250 nan 0.000 0.439 85 L N 1.346 122.537 121.223 -0.053 0.000 2.265 85 L HA -0.145 4.245 4.340 0.084 0.000 0.215 85 L C 2.443 179.246 176.870 -0.112 0.000 1.117 85 L CA 0.999 55.804 54.840 -0.059 0.000 0.782 85 L CB -0.509 41.494 42.059 -0.093 0.000 0.914 85 L HN 0.255 nan 8.230 nan 0.000 0.441 86 S N -0.742 114.807 115.700 -0.253 0.000 2.481 86 S HA -0.035 4.485 4.470 0.084 0.000 0.231 86 S C 0.677 175.098 174.600 -0.298 0.000 0.996 86 S CA -0.055 57.933 58.200 -0.354 0.000 0.942 86 S CB -0.452 62.434 63.200 -0.525 0.000 0.768 86 S HN 0.138 nan 8.310 nan 0.000 0.520 87 F N 2.663 122.644 119.950 0.053 0.000 2.382 87 F HA 0.374 4.949 4.527 0.081 0.000 0.331 87 F C -0.915 174.923 175.800 0.062 0.000 1.121 87 F CA -2.123 55.942 58.000 0.109 0.000 1.183 87 F CB 0.613 39.729 39.000 0.194 0.000 1.207 87 F HN -0.043 nan 8.300 nan 0.000 0.555 88 P HA -0.047 nan 4.420 nan 0.000 0.231 88 P C 0.721 178.182 177.300 0.269 0.000 1.168 88 P CA 1.001 64.303 63.100 0.337 0.000 0.779 88 P CB 0.251 32.059 31.700 0.180 0.000 0.844 89 E N 0.385 120.644 120.200 0.097 0.000 2.058 89 E HA 0.097 4.497 4.350 0.084 0.000 0.194 89 E C 1.449 178.028 176.600 -0.036 0.000 0.997 89 E CA 1.628 58.046 56.400 0.030 0.000 0.801 89 E CB -0.811 28.879 29.700 -0.017 0.000 0.746 89 E HN 0.346 nan 8.360 nan 0.000 0.450 90 G N -0.793 107.845 108.800 -0.270 0.000 2.512 90 G HA2 -0.013 3.998 3.960 0.084 0.000 0.210 90 G HA3 -0.013 3.998 3.960 0.084 0.000 0.210 90 G C -0.686 174.051 174.900 -0.272 0.000 1.295 90 G CA -0.491 44.249 45.100 -0.599 0.000 0.934 90 G HN 0.420 nan 8.290 nan 0.000 0.554 91 F N -1.626 118.114 119.950 -0.350 0.000 2.711 91 F HA 0.895 5.475 4.527 0.088 0.000 0.313 91 F C -0.004 175.767 175.800 -0.047 0.000 1.141 91 F CA -0.240 57.651 58.000 -0.183 0.000 0.941 91 F CB 1.411 40.297 39.000 -0.191 0.000 1.349 91 F HN 1.274 nan 8.300 nan 0.000 0.464 92 T N -0.808 113.797 114.554 0.086 0.000 2.924 92 T HA 0.752 5.153 4.350 0.084 0.000 0.291 92 T C -1.380 173.471 174.700 0.252 0.000 1.045 92 T CA -0.580 61.496 62.100 -0.039 0.000 1.015 92 T CB 2.066 70.893 68.868 -0.068 0.000 1.103 92 T HN 1.204 nan 8.240 nan 0.000 0.496 93 W N 0.056 121.342 121.300 -0.023 0.000 3.033 93 W HA 0.774 5.485 4.660 0.086 0.000 0.336 93 W C -1.488 174.942 176.519 -0.148 0.000 1.173 93 W CA -0.971 56.332 57.345 -0.070 0.000 1.185 93 W CB 1.073 30.514 29.460 -0.032 0.000 1.425 93 W HN 0.745 nan 8.180 nan 0.000 0.536 94 E N 2.193 122.465 120.200 0.120 0.000 2.275 94 E HA 0.455 4.856 4.350 0.084 0.000 0.270 94 E C -1.291 175.337 176.600 0.048 0.000 0.882 94 E CA -0.967 55.442 56.400 0.014 0.000 0.758 94 E CB 3.663 33.327 29.700 -0.062 0.000 1.195 94 E HN 0.432 nan 8.360 nan 0.000 0.419 95 R N 1.381 121.920 120.500 0.065 0.000 2.673 95 R HA 0.449 4.839 4.340 0.084 0.000 0.281 95 R C -1.276 174.965 176.300 -0.099 0.000 0.991 95 R CA -0.467 55.637 56.100 0.007 0.000 0.896 95 R CB 1.599 31.980 30.300 0.134 0.000 1.201 95 R HN 0.618 nan 8.270 nan 0.000 0.457 96 S N 3.879 119.492 115.700 -0.146 0.000 2.501 96 S HA 0.606 5.126 4.470 0.084 0.000 0.301 96 S C -0.327 174.089 174.600 -0.307 0.000 1.096 96 S CA -0.923 57.161 58.200 -0.194 0.000 1.063 96 S CB 1.572 64.685 63.200 -0.144 0.000 1.042 96 S HN 0.582 nan 8.310 nan 0.000 0.494 97 M N 3.228 122.611 119.600 -0.361 0.000 2.142 97 M HA 0.400 4.930 4.480 0.084 0.000 0.299 97 M C -0.846 175.214 176.300 -0.400 0.000 0.960 97 M CA -0.343 54.623 55.300 -0.556 0.000 0.920 97 M CB 1.719 33.891 32.600 -0.715 0.000 1.541 97 M HN 0.618 nan 8.290 nan 0.000 0.429 98 N N 3.366 121.839 118.700 -0.377 0.000 2.476 98 N HA 0.438 5.229 4.740 0.084 0.000 0.257 98 N C -1.470 173.877 175.510 -0.272 0.000 0.970 98 N CA -0.130 52.785 53.050 -0.225 0.000 0.938 98 N CB 1.283 39.689 38.487 -0.135 0.000 1.144 98 N HN 0.399 nan 8.380 nan 0.000 0.500 99 F N 0.864 120.750 119.950 -0.108 0.000 2.370 99 F HA 0.137 4.713 4.527 0.082 0.000 0.324 99 F C 2.146 177.890 175.800 -0.093 0.000 1.116 99 F CA -0.652 57.255 58.000 -0.154 0.000 1.123 99 F CB 1.025 39.958 39.000 -0.112 0.000 1.238 99 F HN 0.478 nan 8.300 nan 0.000 0.536 100 E N -0.177 120.073 120.200 0.084 0.000 2.204 100 E HA -0.222 4.178 4.350 0.084 0.000 0.195 100 E C 0.686 177.388 176.600 0.170 0.000 0.990 100 E CA 1.605 58.074 56.400 0.115 0.000 0.821 100 E CB -0.405 29.372 29.700 0.128 0.000 0.750 100 E HN 0.682 nan 8.360 nan 0.000 0.477 101 D N -0.454 120.115 120.400 0.280 0.000 2.328 101 D HA 0.105 4.796 4.640 0.084 0.000 0.221 101 D C 1.292 177.656 176.300 0.106 0.000 1.072 101 D CA 0.452 54.577 54.000 0.209 0.000 0.850 101 D CB 0.562 41.518 40.800 0.260 0.000 0.922 101 D HN 0.368 nan 8.370 nan 0.000 0.516 102 G N -0.647 108.194 108.800 0.069 0.000 2.194 102 G HA2 -0.164 3.846 3.960 0.084 0.000 0.236 102 G HA3 -0.164 3.846 3.960 0.084 0.000 0.236 102 G C 0.704 175.513 174.900 -0.152 0.000 0.987 102 G CA -0.097 44.988 45.100 -0.025 0.000 0.635 102 G HN 0.763 nan 8.290 nan 0.000 0.520 103 G N -0.451 108.191 108.800 -0.263 0.000 2.432 103 G HA2 0.560 4.570 3.960 0.084 0.000 0.239 103 G HA3 0.560 4.570 3.960 0.084 0.000 0.239 103 G C -0.222 174.386 174.900 -0.486 0.000 1.291 103 G CA 0.698 45.227 45.100 -0.952 0.000 0.863 103 G HN 1.146 nan 8.290 nan 0.000 0.560 104 V N 2.174 121.769 119.914 -0.532 0.000 2.760 104 V HA 0.478 4.649 4.120 0.084 0.000 0.309 104 V C -0.316 175.729 176.094 -0.082 0.000 1.077 104 V CA -0.712 61.491 62.300 -0.161 0.000 0.910 104 V CB 2.057 33.790 31.823 -0.150 0.000 1.008 104 V HN 0.603 nan 8.190 nan 0.000 0.424 105 V N 3.292 123.197 119.914 -0.016 0.000 2.604 105 V HA 0.554 4.725 4.120 0.084 0.000 0.305 105 V C -0.388 175.551 176.094 -0.260 0.000 1.043 105 V CA -0.594 61.605 62.300 -0.169 0.000 0.888 105 V CB 2.073 33.799 31.823 -0.162 0.000 0.995 105 V HN 0.937 nan 8.190 nan 0.000 0.429 106 E N 2.455 122.461 120.200 -0.322 0.000 2.222 106 E HA 0.731 5.132 4.350 0.084 0.000 0.267 106 E C -1.619 174.785 176.600 -0.327 0.000 0.884 106 E CA -0.563 55.679 56.400 -0.263 0.000 0.764 106 E CB 2.637 32.229 29.700 -0.180 0.000 1.169 106 E HN 0.449 nan 8.360 nan 0.000 0.413 107 V N 2.487 122.265 119.914 -0.227 0.000 2.789 107 V HA 0.352 4.522 4.120 0.084 0.000 0.311 107 V C -0.610 175.341 176.094 -0.239 0.000 1.073 107 V CA -0.941 61.238 62.300 -0.203 0.000 0.921 107 V CB 1.974 33.769 31.823 -0.046 0.000 1.009 107 V HN 0.628 nan 8.190 nan 0.000 0.426 108 Q N 2.956 122.557 119.800 -0.331 0.000 2.356 108 Q HA 0.592 4.982 4.340 0.084 0.000 0.270 108 Q C -1.419 174.214 176.000 -0.611 0.000 1.058 108 Q CA -0.642 54.920 55.803 -0.401 0.000 0.802 108 Q CB 3.209 31.800 28.738 -0.244 0.000 1.303 108 Q HN 0.649 nan 8.270 nan 0.000 0.444 109 Q N 1.919 121.199 119.800 -0.867 0.000 2.331 109 Q HA 0.269 4.659 4.340 0.084 0.000 0.272 109 Q C -1.915 173.689 176.000 -0.660 0.000 1.062 109 Q CA -0.313 54.906 55.803 -0.974 0.000 0.806 109 Q CB 2.398 29.931 28.738 -2.009 0.000 1.312 109 Q HN 0.741 nan 8.270 nan 0.000 0.431 110 D N 1.409 121.560 120.400 -0.414 0.000 2.375 110 D HA 0.438 5.128 4.640 0.084 0.000 0.247 110 D C -1.260 174.912 176.300 -0.214 0.000 1.061 110 D CA -0.153 53.675 54.000 -0.288 0.000 0.834 110 D CB 1.576 42.283 40.800 -0.154 0.000 1.247 110 D HN 0.357 nan 8.370 nan 0.000 0.489 111 S N 1.385 116.903 115.700 -0.303 0.000 2.473 111 S HA 0.585 5.106 4.470 0.084 0.000 0.307 111 S C -0.534 174.115 174.600 0.081 0.000 1.094 111 S CA -0.699 57.446 58.200 -0.093 0.000 1.070 111 S CB 1.561 64.449 63.200 -0.521 0.000 1.019 111 S HN 0.563 nan 8.310 nan 0.000 0.480 112 S N 2.048 117.957 115.700 0.348 0.000 2.618 112 S HA 0.794 5.314 4.470 0.084 0.000 0.277 112 S C -1.445 173.500 174.600 0.575 0.000 1.138 112 S CA -0.906 57.538 58.200 0.407 0.000 0.844 112 S CB 1.257 64.578 63.200 0.201 0.000 1.127 112 S HN 0.468 nan 8.310 nan 0.000 0.474 113 L N 1.196 122.724 121.223 0.507 0.000 2.305 113 L HA 0.569 4.960 4.340 0.084 0.000 0.284 113 L C -0.974 175.971 176.870 0.125 0.000 1.013 113 L CA -0.081 54.913 54.840 0.258 0.000 0.819 113 L CB 1.191 43.367 42.059 0.195 0.000 1.227 113 L HN 0.849 nan 8.230 nan 0.000 0.417 114 Q N 3.839 123.668 119.800 0.048 0.000 2.320 114 Q HA 0.274 4.664 4.340 0.084 0.000 0.268 114 Q C -0.745 175.250 176.000 -0.009 0.000 1.023 114 Q CA -0.562 55.261 55.803 0.034 0.000 0.744 114 Q CB 1.378 30.145 28.738 0.048 0.000 1.246 114 Q HN 0.722 nan 8.270 nan 0.000 0.462 115 D N 2.093 122.488 120.400 -0.010 0.000 2.708 115 D HA -0.221 4.469 4.640 0.084 0.000 0.236 115 D C 0.733 177.000 176.300 -0.054 0.000 1.146 115 D CA 1.927 55.915 54.000 -0.021 0.000 0.662 115 D CB -0.990 39.805 40.800 -0.008 0.000 1.059 115 D HN 1.050 nan 8.370 nan 0.000 0.428 116 G N -1.541 107.200 108.800 -0.098 0.000 2.175 116 G HA2 -0.231 3.779 3.960 0.084 0.000 0.244 116 G HA3 -0.231 3.779 3.960 0.084 0.000 0.244 116 G C 0.446 175.194 174.900 -0.254 0.000 0.982 116 G CA 0.436 45.441 45.100 -0.159 0.000 0.641 116 G HN 0.799 nan 8.290 nan 0.000 0.527 117 T N 1.054 115.476 114.554 -0.221 0.000 2.848 117 T HA 0.599 4.999 4.350 0.084 0.000 0.285 117 T C -0.410 174.177 174.700 -0.189 0.000 0.995 117 T CA -0.494 61.477 62.100 -0.216 0.000 0.970 117 T CB 1.280 70.100 68.868 -0.081 0.000 0.976 117 T HN 0.194 nan 8.240 nan 0.000 0.441 118 F N 3.006 122.903 119.950 -0.089 0.000 2.484 118 F HA 0.359 4.934 4.527 0.081 0.000 0.360 118 F C 0.575 176.266 175.800 -0.182 0.000 1.101 118 F CA -0.930 56.988 58.000 -0.136 0.000 1.251 118 F CB 0.352 39.222 39.000 -0.216 0.000 1.132 118 F HN 0.234 nan 8.300 nan 0.000 0.570 119 I N 4.805 125.457 120.570 0.137 0.000 2.389 119 I HA 0.222 4.442 4.170 0.084 0.000 0.288 119 I C -0.945 175.306 176.117 0.224 0.000 0.999 119 I CA -1.020 60.337 61.300 0.094 0.000 1.129 119 I CB 0.995 39.066 38.000 0.117 0.000 1.288 119 I HN 0.344 nan 8.210 nan 0.000 0.444 120 Y N 4.892 125.286 120.300 0.157 0.000 2.352 120 Y HA 0.509 5.105 4.550 0.078 0.000 0.339 120 Y C 0.170 176.108 175.900 0.063 0.000 0.992 120 Y CA -1.590 56.556 58.100 0.077 0.000 1.100 120 Y CB 1.608 40.122 38.460 0.090 0.000 1.192 120 Y HN 0.344 nan 8.280 nan 0.000 0.458 121 K N 2.952 123.435 120.400 0.138 0.000 2.463 121 K HA 0.736 5.106 4.320 0.084 0.000 0.255 121 K C -1.463 175.101 176.600 -0.060 0.000 0.942 121 K CA -0.778 55.540 56.287 0.051 0.000 0.814 121 K CB 2.482 34.991 32.500 0.015 0.000 1.122 121 K HN 0.331 nan 8.250 nan 0.000 0.425 122 V N 2.854 122.749 119.914 -0.031 0.000 2.656 122 V HA 0.426 4.596 4.120 0.084 0.000 0.307 122 V C -0.586 175.465 176.094 -0.072 0.000 1.051 122 V CA -1.075 61.152 62.300 -0.121 0.000 0.893 122 V CB 1.808 33.591 31.823 -0.067 0.000 0.999 122 V HN 0.592 nan 8.190 nan 0.000 0.426 123 K N 3.525 123.857 120.400 -0.113 0.000 2.292 123 K HA 0.609 4.979 4.320 0.084 0.000 0.257 123 K C -1.452 175.146 176.600 -0.004 0.000 0.940 123 K CA -0.370 55.886 56.287 -0.053 0.000 0.811 123 K CB 2.618 35.073 32.500 -0.076 0.000 1.120 123 K HN 0.627 nan 8.250 nan 0.000 0.428 124 F N 1.992 121.866 119.950 -0.127 0.000 2.539 124 F HA 0.409 4.993 4.527 0.095 0.000 0.318 124 F C -0.719 175.055 175.800 -0.044 0.000 1.135 124 F CA -0.671 57.283 58.000 -0.077 0.000 0.915 124 F CB 1.571 40.550 39.000 -0.035 0.000 1.176 124 F HN 0.330 nan 8.300 nan 0.000 0.440 125 K N 4.448 124.682 120.400 -0.276 0.000 2.541 125 K HA 0.654 5.024 4.320 0.084 0.000 0.250 125 K C -1.122 175.357 176.600 -0.202 0.000 0.950 125 K CA -0.692 55.538 56.287 -0.094 0.000 0.805 125 K CB 1.630 34.096 32.500 -0.056 0.000 1.166 125 K HN 0.869 nan 8.250 nan 0.000 0.430 126 G N 2.405 111.222 108.800 0.029 0.000 2.461 126 G HA2 0.627 4.637 3.960 0.084 0.000 0.323 126 G HA3 0.627 4.637 3.960 0.084 0.000 0.323 126 G C -0.900 174.118 174.900 0.196 0.000 1.229 126 G CA -0.580 44.622 45.100 0.170 0.000 0.941 126 G HN 0.475 nan 8.290 nan 0.000 0.477 127 V N -0.326 119.634 119.914 0.077 0.000 3.130 127 V HA 0.675 4.845 4.120 0.084 0.000 0.310 127 V C 0.335 176.336 176.094 -0.153 0.000 1.158 127 V CA -1.107 61.204 62.300 0.017 0.000 1.029 127 V CB 1.376 33.188 31.823 -0.019 0.000 1.057 127 V HN 0.968 nan 8.190 nan 0.000 0.436 128 N N -0.877 117.782 118.700 -0.068 0.000 2.782 128 N HA -0.183 4.607 4.740 0.084 0.000 0.251 128 N C -0.792 174.614 175.510 -0.172 0.000 1.101 128 N CA 0.838 53.821 53.050 -0.111 0.000 0.764 128 N CB -1.450 36.953 38.487 -0.140 0.000 1.122 128 N HN 0.656 nan 8.380 nan 0.000 0.561 129 F N 1.408 121.348 119.950 -0.016 0.000 2.504 129 F HA 0.243 4.822 4.527 0.086 0.000 0.369 129 F C -1.494 174.289 175.800 -0.027 0.000 1.082 129 F CA -1.752 56.227 58.000 -0.036 0.000 1.216 129 F CB 0.227 39.174 39.000 -0.089 0.000 1.108 129 F HN -0.156 nan 8.300 nan 0.000 0.554 130 P HA 0.007 nan 4.420 nan 0.000 0.265 130 P C 0.150 177.484 177.300 0.057 0.000 1.193 130 P CA 0.158 63.298 63.100 0.067 0.000 0.765 130 P CB 0.859 32.585 31.700 0.043 0.000 0.823 131 A N 3.606 126.449 122.820 0.039 0.000 1.978 131 A HA -0.195 4.176 4.320 0.084 0.000 0.220 131 A C 1.369 178.952 177.584 -0.001 0.000 1.170 131 A CA 2.019 54.071 52.037 0.024 0.000 0.636 131 A CB -0.932 18.081 19.000 0.022 0.000 0.810 131 A HN 0.641 nan 8.150 nan 0.000 0.448 132 D N -0.993 119.402 120.400 -0.007 0.000 2.368 132 D HA 0.255 4.946 4.640 0.084 0.000 0.218 132 D C 0.820 177.090 176.300 -0.051 0.000 1.112 132 D CA 0.418 54.402 54.000 -0.026 0.000 0.834 132 D CB -0.737 40.053 40.800 -0.018 0.000 0.953 132 D HN 0.267 nan 8.370 nan 0.000 0.505 133 G N 1.361 110.129 108.800 -0.055 0.000 2.599 133 G HA2 0.322 4.332 3.960 0.084 0.000 0.264 133 G HA3 0.322 4.332 3.960 0.084 0.000 0.264 133 G C -1.469 173.311 174.900 -0.199 0.000 1.200 133 G CA -1.133 43.898 45.100 -0.114 0.000 0.896 133 G HN -0.103 nan 8.290 nan 0.000 0.536 134 P HA -0.061 nan 4.420 nan 0.000 0.223 134 P C 1.861 178.950 177.300 -0.351 0.000 1.151 134 P CA 0.358 63.226 63.100 -0.386 0.000 0.787 134 P CB 0.171 31.519 31.700 -0.586 0.000 0.788 135 V N -0.031 119.657 119.914 -0.376 0.000 2.283 135 V HA -0.181 3.990 4.120 0.084 0.000 0.243 135 V C 2.558 178.503 176.094 -0.249 0.000 1.039 135 V CA 1.701 63.783 62.300 -0.363 0.000 1.016 135 V CB -1.071 30.361 31.823 -0.651 0.000 0.650 135 V HN 0.021 nan 8.190 nan 0.000 0.449 136 M N -0.500 118.989 119.600 -0.186 0.000 2.296 136 M HA -0.053 4.477 4.480 0.084 0.000 0.265 136 M C 1.837 178.078 176.300 -0.099 0.000 1.064 136 M CA 1.252 56.492 55.300 -0.100 0.000 1.109 136 M CB -0.990 31.585 32.600 -0.041 0.000 1.396 136 M HN 0.341 nan 8.290 nan 0.000 0.430 137 Q N 0.593 120.320 119.800 -0.121 0.000 2.320 137 Q HA 0.111 4.501 4.340 0.084 0.000 0.201 137 Q C -0.066 175.856 176.000 -0.130 0.000 0.910 137 Q CA 0.021 55.757 55.803 -0.110 0.000 0.946 137 Q CB 0.126 28.804 28.738 -0.100 0.000 1.062 137 Q HN 0.466 nan 8.270 nan 0.000 0.503 138 K N 0.727 121.029 120.400 -0.163 0.000 3.257 138 K HA -0.202 4.168 4.320 0.084 0.000 0.270 138 K C 0.019 176.522 176.600 -0.161 0.000 0.984 138 K CA 0.550 56.726 56.287 -0.186 0.000 0.739 138 K CB -1.015 31.369 32.500 -0.193 0.000 1.351 138 K HN 0.202 nan 8.250 nan 0.000 0.463 139 K N 0.054 120.353 120.400 -0.169 0.000 2.399 139 K HA 0.013 4.383 4.320 0.084 0.000 0.204 139 K C 0.730 177.244 176.600 -0.143 0.000 1.023 139 K CA 0.385 56.587 56.287 -0.142 0.000 1.127 139 K CB 0.681 33.095 32.500 -0.143 0.000 0.856 139 K HN 0.445 nan 8.250 nan 0.000 0.514 140 T N -2.314 112.143 114.554 -0.162 0.000 2.902 140 T HA 0.557 4.957 4.350 0.084 0.000 0.280 140 T C 0.512 175.143 174.700 -0.115 0.000 0.992 140 T CA -0.812 61.199 62.100 -0.147 0.000 1.015 140 T CB 1.873 70.634 68.868 -0.179 0.000 1.044 140 T HN 0.021 nan 8.240 nan 0.000 0.520 141 A N 0.234 122.995 122.820 -0.098 0.000 2.676 141 A HA 0.761 5.131 4.320 0.084 0.000 0.258 141 A C 0.725 178.297 177.584 -0.020 0.000 0.898 141 A CA 0.003 52.014 52.037 -0.044 0.000 1.087 141 A CB -0.433 18.549 19.000 -0.030 0.000 1.214 141 A HN 2.157 nan 8.150 nan 0.000 0.474 142 G N -1.309 107.452 108.800 -0.065 0.000 2.587 142 G HA2 -0.011 3.999 3.960 0.084 0.000 0.686 142 G HA3 -0.011 3.999 3.960 0.084 0.000 0.686 142 G C -0.687 174.173 174.900 -0.066 0.000 1.236 142 G CA -0.716 44.383 45.100 -0.002 0.000 0.820 142 G HN 0.626 nan 8.290 nan 0.000 0.645 143 W N 1.302 122.683 121.300 0.134 0.000 2.261 143 W HA 0.527 5.234 4.660 0.078 0.000 0.323 143 W C 1.198 177.820 176.519 0.172 0.000 1.243 143 W CA -0.404 57.001 57.345 0.100 0.000 1.210 143 W CB 0.679 30.175 29.460 0.060 0.000 1.149 143 W HN 0.608 nan 8.180 nan 0.000 0.562 144 E N 2.876 123.363 120.200 0.478 0.000 2.408 144 E HA 0.063 4.463 4.350 0.084 0.000 0.259 144 E C -2.018 174.820 176.600 0.396 0.000 1.110 144 E CA -1.558 55.076 56.400 0.389 0.000 0.929 144 E CB -0.279 29.639 29.700 0.365 0.000 0.971 144 E HN -0.039 nan 8.360 nan 0.000 0.438 145 P HA -0.067 nan 4.420 nan 0.000 0.267 145 P C -0.792 176.529 177.300 0.034 0.000 1.200 145 P CA 0.415 63.595 63.100 0.133 0.000 0.772 145 P CB 0.602 32.359 31.700 0.094 0.000 0.855 146 S N 0.547 116.179 115.700 -0.113 0.000 2.632 146 S HA 0.773 5.293 4.470 0.084 0.000 0.289 146 S C -0.915 173.539 174.600 -0.244 0.000 1.115 146 S CA -0.631 57.367 58.200 -0.337 0.000 0.889 146 S CB 1.407 64.093 63.200 -0.858 0.000 1.116 146 S HN 0.248 nan 8.310 nan 0.000 0.486 147 T N 1.334 115.745 114.554 -0.238 0.000 2.881 147 T HA 0.465 4.865 4.350 0.084 0.000 0.291 147 T C -1.176 173.439 174.700 -0.142 0.000 0.990 147 T CA -0.494 61.526 62.100 -0.134 0.000 0.976 147 T CB 1.419 70.261 68.868 -0.043 0.000 0.970 147 T HN 0.744 nan 8.240 nan 0.000 0.438 148 E N 2.567 122.674 120.200 -0.155 0.000 2.175 148 E HA 0.294 4.694 4.350 0.084 0.000 0.278 148 E C -0.453 176.028 176.600 -0.197 0.000 0.969 148 E CA -0.746 55.540 56.400 -0.189 0.000 0.796 148 E CB 0.855 30.412 29.700 -0.237 0.000 1.104 148 E HN 0.398 nan 8.360 nan 0.000 0.395 149 K N 5.493 125.771 120.400 -0.203 0.000 2.285 149 K HA 0.245 4.615 4.320 0.084 0.000 0.286 149 K C -1.158 175.248 176.600 -0.324 0.000 1.072 149 K CA -0.383 55.641 56.287 -0.439 0.000 0.913 149 K CB 0.377 32.756 32.500 -0.202 0.000 1.067 149 K HN 0.453 nan 8.250 nan 0.000 0.479 150 L N 5.792 126.706 121.223 -0.515 0.000 2.329 150 L HA 0.517 4.908 4.340 0.084 0.000 0.279 150 L C -1.009 175.703 176.870 -0.263 0.000 1.014 150 L CA -0.955 53.601 54.840 -0.474 0.000 0.814 150 L CB 1.173 42.757 42.059 -0.791 0.000 1.257 150 L HN 0.617 nan 8.230 nan 0.000 0.424 151 Y N 1.745 121.895 120.300 -0.249 0.000 2.552 151 Y HA 0.704 5.305 4.550 0.085 0.000 0.337 151 Y C -3.075 172.747 175.900 -0.130 0.000 1.094 151 Y CA -2.927 55.076 58.100 -0.162 0.000 1.028 151 Y CB 1.000 39.379 38.460 -0.136 0.000 1.321 151 Y HN 0.284 nan 8.280 nan 0.000 0.456 152 P HA 0.257 nan 4.420 nan 0.000 0.279 152 P C -1.409 175.922 177.300 0.051 0.000 1.239 152 P CA -0.114 62.949 63.100 -0.062 0.000 0.789 152 P CB 2.176 33.846 31.700 -0.050 0.000 0.933 153 Q N 1.611 121.407 119.800 -0.006 0.000 2.403 153 Q HA 0.204 4.594 4.340 0.084 0.000 0.267 153 Q C -1.018 174.984 176.000 0.003 0.000 0.991 153 Q CA -0.351 55.482 55.803 0.050 0.000 0.906 153 Q CB 1.220 30.051 28.738 0.154 0.000 1.422 153 Q HN 0.379 nan 8.270 nan 0.000 0.400 154 D N 2.243 122.649 120.400 0.010 0.000 2.811 154 D HA -0.207 4.483 4.640 0.084 0.000 0.231 154 D C 0.640 176.937 176.300 -0.004 0.000 1.157 154 D CA 2.686 56.687 54.000 0.003 0.000 0.716 154 D CB -1.119 39.683 40.800 0.003 0.000 1.077 154 D HN 1.141 nan 8.370 nan 0.000 0.428 155 G N -2.371 106.423 108.800 -0.010 0.000 2.162 155 G HA2 -0.156 3.854 3.960 0.084 0.000 0.260 155 G HA3 -0.156 3.854 3.960 0.084 0.000 0.260 155 G C 0.500 175.394 174.900 -0.010 0.000 0.976 155 G CA 1.034 46.132 45.100 -0.004 0.000 0.655 155 G HN 1.504 nan 8.290 nan 0.000 0.533 156 V N -3.058 116.826 119.914 -0.050 0.000 3.158 156 V HA 0.926 5.096 4.120 0.084 0.000 0.311 156 V C -0.094 175.877 176.094 -0.204 0.000 1.181 156 V CA -1.446 60.811 62.300 -0.071 0.000 1.054 156 V CB 2.060 33.878 31.823 -0.009 0.000 1.085 156 V HN 0.834 nan 8.190 nan 0.000 0.446 157 L N 1.738 122.810 121.223 -0.251 0.000 2.282 157 L HA 0.662 5.052 4.340 0.084 0.000 0.288 157 L C -0.182 176.588 176.870 -0.167 0.000 1.033 157 L CA -0.013 54.647 54.840 -0.300 0.000 0.807 157 L CB 0.970 42.772 42.059 -0.428 0.000 1.209 157 L HN 0.826 nan 8.230 nan 0.000 0.423 158 K N 3.611 123.760 120.400 -0.418 0.000 2.259 158 K HA 0.837 5.207 4.320 0.084 0.000 0.249 158 K C -0.571 175.692 176.600 -0.562 0.000 0.942 158 K CA -0.882 55.098 56.287 -0.512 0.000 0.816 158 K CB 2.049 34.118 32.500 -0.719 0.000 1.155 158 K HN 0.792 nan 8.250 nan 0.000 0.428 159 G N 1.481 110.135 108.800 -0.243 0.000 2.591 159 G HA2 0.462 4.472 3.960 0.084 0.000 0.306 159 G HA3 0.462 4.472 3.960 0.084 0.000 0.306 159 G C -1.322 173.542 174.900 -0.060 0.000 1.334 159 G CA -0.483 44.538 45.100 -0.131 0.000 0.981 159 G HN 0.525 nan 8.290 nan 0.000 0.491 160 E N 0.597 120.786 120.200 -0.019 0.000 2.248 160 E HA 0.549 4.950 4.350 0.084 0.000 0.267 160 E C -0.868 175.710 176.600 -0.036 0.000 0.877 160 E CA -0.606 55.806 56.400 0.020 0.000 0.759 160 E CB 2.882 32.629 29.700 0.079 0.000 1.182 160 E HN 0.386 nan 8.360 nan 0.000 0.418 161 I N 1.311 121.860 120.570 -0.034 0.000 2.499 161 I HA 0.243 4.463 4.170 0.084 0.000 0.288 161 I C -0.475 175.625 176.117 -0.030 0.000 1.048 161 I CA -0.874 60.343 61.300 -0.138 0.000 1.062 161 I CB 2.172 39.911 38.000 -0.435 0.000 1.238 161 I HN 0.329 nan 8.210 nan 0.000 0.426 162 S N 4.652 120.332 115.700 -0.032 0.000 2.955 162 S HA 0.273 4.793 4.470 0.084 0.000 0.294 162 S C -0.225 174.412 174.600 0.062 0.000 1.198 162 S CA -0.359 57.857 58.200 0.027 0.000 1.008 162 S CB -0.588 62.619 63.200 0.012 0.000 1.279 162 S HN 0.398 nan 8.310 nan 0.000 0.508 163 H N 1.682 120.769 119.070 0.029 0.000 2.570 163 H HA 0.847 5.454 4.556 0.084 0.000 0.342 163 H C -0.275 175.182 175.328 0.216 0.000 1.245 163 H CA -0.857 55.235 56.048 0.073 0.000 1.318 163 H CB 1.682 31.401 29.762 -0.072 0.000 1.694 163 H HN 0.599 nan 8.280 nan 0.000 0.592 164 A N 2.054 125.229 122.820 0.591 0.000 2.566 164 A HA 0.444 4.814 4.320 0.084 0.000 0.297 164 A C -1.533 176.199 177.584 0.246 0.000 1.059 164 A CA -0.642 51.607 52.037 0.353 0.000 0.691 164 A CB 0.909 20.094 19.000 0.309 0.000 1.282 164 A HN 0.513 nan 8.150 nan 0.000 0.401 165 L N 2.167 123.393 121.223 0.005 0.000 2.325 165 L HA 0.399 4.789 4.340 0.084 0.000 0.279 165 L C 0.359 177.233 176.870 0.005 0.000 1.054 165 L CA -0.618 54.096 54.840 -0.210 0.000 0.804 165 L CB 1.589 43.423 42.059 -0.375 0.000 1.200 165 L HN 0.728 nan 8.230 nan 0.000 0.436 166 K N 3.481 123.851 120.400 -0.050 0.000 2.295 166 K HA 0.396 4.766 4.320 0.084 0.000 0.270 166 K C -0.819 175.728 176.600 -0.088 0.000 1.011 166 K CA -0.276 55.953 56.287 -0.097 0.000 0.953 166 K CB 0.744 33.195 32.500 -0.081 0.000 0.956 166 K HN 0.400 nan 8.250 nan 0.000 0.477 167 L N 2.737 123.899 121.223 -0.101 0.000 2.334 167 L HA 0.229 4.620 4.340 0.084 0.000 0.275 167 L C 1.309 178.133 176.870 -0.077 0.000 1.036 167 L CA -0.568 54.223 54.840 -0.081 0.000 0.807 167 L CB 1.365 43.388 42.059 -0.060 0.000 1.231 167 L HN 0.588 nan 8.230 nan 0.000 0.438 168 K N 0.787 121.146 120.400 -0.069 0.000 2.218 168 K HA -0.201 4.169 4.320 0.084 0.000 0.205 168 K C 1.143 177.718 176.600 -0.041 0.000 1.046 168 K CA 1.801 58.059 56.287 -0.049 0.000 0.933 168 K CB -0.084 32.388 32.500 -0.046 0.000 0.728 168 K HN 0.729 nan 8.250 nan 0.000 0.454 169 D N -1.051 119.322 120.400 -0.044 0.000 2.371 169 D HA -0.041 4.650 4.640 0.084 0.000 0.221 169 D C 1.149 177.429 176.300 -0.034 0.000 0.986 169 D CA 1.038 55.018 54.000 -0.033 0.000 0.899 169 D CB 0.168 40.952 40.800 -0.027 0.000 0.902 169 D HN 0.285 nan 8.370 nan 0.000 0.530 170 G N -1.226 107.540 108.800 -0.056 0.000 2.213 170 G HA2 -0.155 3.856 3.960 0.084 0.000 0.226 170 G HA3 -0.155 3.856 3.960 0.084 0.000 0.226 170 G C 0.712 175.541 174.900 -0.118 0.000 0.992 170 G CA 0.139 45.194 45.100 -0.074 0.000 0.632 170 G HN 0.795 nan 8.290 nan 0.000 0.511 171 G N -0.754 107.996 108.800 -0.083 0.000 2.504 171 G HA2 0.594 4.605 3.960 0.084 0.000 0.257 171 G HA3 0.594 4.605 3.960 0.084 0.000 0.257 171 G C -0.336 174.444 174.900 -0.200 0.000 1.451 171 G CA -0.041 45.030 45.100 -0.048 0.000 1.059 171 G HN 0.582 nan 8.290 nan 0.000 0.550 172 H N -2.966 116.157 119.070 0.088 0.000 2.894 172 H HA 0.519 5.125 4.556 0.083 0.000 0.368 172 H C -1.767 173.682 175.328 0.200 0.000 1.181 172 H CA -0.428 55.693 56.048 0.122 0.000 1.146 172 H CB 2.284 32.113 29.762 0.112 0.000 1.839 172 H HN 0.452 nan 8.280 nan 0.000 0.557 173 Y N 1.585 122.000 120.300 0.192 0.000 2.333 173 Y HA 0.336 4.935 4.550 0.082 0.000 0.324 173 Y C -0.738 175.295 175.900 0.222 0.000 1.033 173 Y CA -1.113 57.085 58.100 0.163 0.000 1.224 173 Y CB 0.940 39.456 38.460 0.093 0.000 1.120 173 Y HN 0.792 nan 8.280 nan 0.000 0.457 174 T N 1.729 116.293 114.554 0.015 0.000 2.913 174 T HA 0.588 4.988 4.350 0.084 0.000 0.287 174 T C -0.537 174.090 174.700 -0.122 0.000 1.008 174 T CA -0.577 61.528 62.100 0.008 0.000 1.067 174 T CB 1.357 70.256 68.868 0.052 0.000 0.996 174 T HN 0.824 nan 8.240 nan 0.000 0.513 175 C N 2.700 121.982 119.300 -0.030 0.000 2.716 175 C HA 0.438 4.948 4.460 0.084 0.000 0.366 175 C C -1.554 173.464 174.990 0.045 0.000 1.073 175 C CA -0.745 58.158 59.018 -0.192 0.000 1.260 175 C CB 0.314 27.867 27.740 -0.312 0.000 1.755 175 C HN 0.977 nan 8.230 nan 0.000 0.475 176 D N 4.520 124.893 120.400 -0.046 0.000 2.280 176 D HA 0.422 5.112 4.640 0.084 0.000 0.243 176 D C -0.499 175.842 176.300 0.069 0.000 1.129 176 D CA 0.277 54.309 54.000 0.054 0.000 0.848 176 D CB 0.713 41.511 40.800 -0.003 0.000 1.107 176 D HN 0.367 nan 8.370 nan 0.000 0.471 177 F N 1.781 121.663 119.950 -0.114 0.000 2.421 177 F HA 0.365 4.942 4.527 0.084 0.000 0.337 177 F C 0.707 176.442 175.800 -0.109 0.000 1.105 177 F CA -0.817 57.105 58.000 -0.129 0.000 1.049 177 F CB 1.339 40.260 39.000 -0.132 0.000 1.139 177 F HN -0.025 nan 8.300 nan 0.000 0.479 178 K N 1.576 121.989 120.400 0.022 0.000 2.471 178 K HA 0.636 5.007 4.320 0.084 0.000 0.252 178 K C -1.361 175.192 176.600 -0.079 0.000 0.938 178 K CA -0.287 55.989 56.287 -0.019 0.000 0.796 178 K CB 1.476 33.954 32.500 -0.036 0.000 1.161 178 K HN 0.615 nan 8.250 nan 0.000 0.425 179 T N 2.399 116.871 114.554 -0.136 0.000 2.893 179 T HA 0.517 4.917 4.350 0.084 0.000 0.293 179 T C -1.185 173.261 174.700 -0.423 0.000 1.027 179 T CA -0.743 61.167 62.100 -0.317 0.000 0.988 179 T CB 1.591 70.153 68.868 -0.509 0.000 1.043 179 T HN 0.241 nan 8.240 nan 0.000 0.461 180 V N 3.350 123.016 119.914 -0.413 0.000 2.409 180 V HA 0.432 4.603 4.120 0.084 0.000 0.291 180 V C -1.376 174.550 176.094 -0.280 0.000 1.020 180 V CA -0.912 61.219 62.300 -0.282 0.000 0.848 180 V CB 0.686 32.433 31.823 -0.127 0.000 0.990 180 V HN 0.833 nan 8.190 nan 0.000 0.430 181 Y N 3.428 123.767 120.300 0.065 0.000 2.331 181 Y HA 0.627 5.227 4.550 0.083 0.000 0.338 181 Y C 0.232 176.277 175.900 0.242 0.000 0.992 181 Y CA -0.663 57.554 58.100 0.195 0.000 1.121 181 Y CB 1.548 40.065 38.460 0.094 0.000 1.184 181 Y HN 0.484 nan 8.280 nan 0.000 0.469 182 K N 2.549 123.202 120.400 0.422 0.000 2.579 182 K HA 0.764 5.134 4.320 0.084 0.000 0.250 182 K C -0.847 175.900 176.600 0.246 0.000 0.952 182 K CA -0.611 55.865 56.287 0.314 0.000 0.857 182 K CB 0.967 33.568 32.500 0.168 0.000 1.123 182 K HN 0.826 nan 8.250 nan 0.000 0.433 183 A N 3.524 126.417 122.820 0.121 0.000 2.483 183 A HA 0.114 4.484 4.320 0.084 0.000 0.238 183 A C 0.411 177.981 177.584 -0.022 0.000 1.070 183 A CA 0.097 52.063 52.037 -0.118 0.000 0.770 183 A CB 0.349 19.089 19.000 -0.434 0.000 1.008 183 A HN 0.951 nan 8.150 nan 0.000 0.497 184 K N 0.309 120.678 120.400 -0.053 0.000 2.365 184 K HA -0.017 4.353 4.320 0.084 0.000 0.197 184 K C 0.606 177.189 176.600 -0.027 0.000 1.042 184 K CA 1.150 57.419 56.287 -0.031 0.000 0.987 184 K CB 0.004 32.478 32.500 -0.042 0.000 0.779 184 K HN 0.778 nan 8.250 nan 0.000 0.484 185 K N 0.597 120.970 120.400 -0.045 0.000 2.400 185 K HA 0.397 4.767 4.320 0.084 0.000 0.246 185 K C -3.120 173.468 176.600 -0.021 0.000 0.995 185 K CA -2.311 53.960 56.287 -0.026 0.000 0.840 185 K CB 1.468 33.951 32.500 -0.029 0.000 1.293 185 K HN -0.365 nan 8.250 nan 0.000 0.445 186 P HA 0.004 nan 4.420 nan 0.000 0.266 186 P C -0.773 176.536 177.300 0.015 0.000 1.215 186 P CA -0.450 62.665 63.100 0.025 0.000 0.763 186 P CB 0.865 32.581 31.700 0.026 0.000 0.806 187 V N 1.898 121.836 119.914 0.040 0.000 3.040 187 V HA 0.417 4.587 4.120 0.084 0.000 0.312 187 V C -0.466 175.716 176.094 0.146 0.000 1.115 187 V CA -1.243 61.078 62.300 0.035 0.000 0.998 187 V CB 2.083 33.850 31.823 -0.093 0.000 1.042 187 V HN 0.442 nan 8.190 nan 0.000 0.433 188 Q N 2.356 122.220 119.800 0.105 0.000 2.262 188 Q HA 0.234 4.625 4.340 0.084 0.000 0.298 188 Q C -0.831 175.269 176.000 0.166 0.000 1.083 188 Q CA 0.137 56.002 55.803 0.102 0.000 0.962 188 Q CB 0.346 29.119 28.738 0.057 0.000 1.104 188 Q HN 0.773 nan 8.270 nan 0.000 0.376 189 L N 7.643 128.910 121.223 0.074 0.000 2.397 189 L HA 0.384 4.774 4.340 0.084 0.000 0.271 189 L C -1.670 175.178 176.870 -0.037 0.000 1.148 189 L CA -1.802 52.997 54.840 -0.069 0.000 0.825 189 L CB 0.582 42.549 42.059 -0.154 0.000 1.117 189 L HN 0.690 nan 8.230 nan 0.000 0.456 190 P HA 0.168 nan 4.420 nan 0.000 0.276 190 P C -0.193 177.122 177.300 0.025 0.000 1.261 190 P CA -0.398 62.698 63.100 -0.007 0.000 0.800 190 P CB 0.727 32.425 31.700 -0.004 0.000 1.066 191 G N 0.473 109.310 108.800 0.060 0.000 2.563 191 G HA2 0.110 4.120 3.960 0.084 0.000 0.283 191 G HA3 0.110 4.120 3.960 0.084 0.000 0.283 191 G C -0.120 174.884 174.900 0.172 0.000 1.309 191 G CA -0.577 44.575 45.100 0.087 0.000 1.022 191 G HN 0.491 nan 8.290 nan 0.000 0.501 192 N N 0.945 119.721 118.700 0.127 0.000 2.357 192 N HA 0.193 4.983 4.740 0.084 0.000 0.257 192 N C 0.238 175.861 175.510 0.188 0.000 1.250 192 N CA 0.496 53.604 53.050 0.096 0.000 0.862 192 N CB 0.205 38.727 38.487 0.058 0.000 1.066 192 N HN 0.717 nan 8.380 nan 0.000 0.468 193 H N -0.437 118.563 119.070 -0.115 0.000 2.933 193 H HA 0.416 5.022 4.556 0.084 0.000 0.310 193 H C -1.404 173.701 175.328 -0.373 0.000 1.351 193 H CA -0.684 55.319 56.048 -0.074 0.000 1.137 193 H CB 0.489 30.243 29.762 -0.015 0.000 1.853 193 H HN 0.384 nan 8.280 nan 0.000 0.539 194 Y N -0.463 119.841 120.300 0.007 0.000 2.485 194 Y HA 0.519 5.119 4.550 0.084 0.000 0.345 194 Y C -0.295 175.536 175.900 -0.115 0.000 0.998 194 Y CA -0.913 57.125 58.100 -0.103 0.000 1.059 194 Y CB 2.607 41.026 38.460 -0.067 0.000 1.234 194 Y HN 0.402 nan 8.280 nan 0.000 0.461 195 V N 3.269 123.145 119.914 -0.064 0.000 2.483 195 V HA 0.286 4.456 4.120 0.084 0.000 0.297 195 V C -0.997 175.026 176.094 -0.118 0.000 1.027 195 V CA -1.044 61.185 62.300 -0.119 0.000 0.855 195 V CB 1.570 33.281 31.823 -0.187 0.000 0.995 195 V HN 0.667 nan 8.190 nan 0.000 0.424 196 D N 3.150 123.477 120.400 -0.122 0.000 2.277 196 D HA 0.504 5.195 4.640 0.084 0.000 0.249 196 D C -0.121 176.079 176.300 -0.165 0.000 1.134 196 D CA 0.230 54.150 54.000 -0.133 0.000 0.863 196 D CB 1.725 42.452 40.800 -0.122 0.000 1.143 196 D HN 0.492 nan 8.370 nan 0.000 0.458 197 S N 1.736 117.347 115.700 -0.149 0.000 2.568 197 S HA 0.565 5.085 4.470 0.084 0.000 0.293 197 S C -0.298 174.278 174.600 -0.040 0.000 1.089 197 S CA -0.905 57.225 58.200 -0.117 0.000 0.945 197 S CB 2.518 65.634 63.200 -0.140 0.000 1.077 197 S HN 0.320 nan 8.310 nan 0.000 0.485 198 K N 1.862 122.281 120.400 0.033 0.000 2.601 198 K HA 0.511 4.881 4.320 0.084 0.000 0.249 198 K C -2.064 174.639 176.600 0.172 0.000 0.966 198 K CA -0.636 55.729 56.287 0.129 0.000 0.827 198 K CB 1.115 33.719 32.500 0.173 0.000 1.178 198 K HN 0.450 nan 8.250 nan 0.000 0.437 199 L N 4.182 125.531 121.223 0.208 0.000 2.305 199 L HA 0.529 4.919 4.340 0.084 0.000 0.284 199 L C -1.514 175.545 176.870 0.316 0.000 1.013 199 L CA -0.016 54.971 54.840 0.245 0.000 0.819 199 L CB 1.385 43.578 42.059 0.223 0.000 1.227 199 L HN 0.560 nan 8.230 nan 0.000 0.417 200 D N 6.095 126.691 120.400 0.326 0.000 2.375 200 D HA 0.356 5.047 4.640 0.084 0.000 0.247 200 D C -0.267 176.213 176.300 0.299 0.000 1.061 200 D CA -0.230 53.951 54.000 0.301 0.000 0.834 200 D CB 2.428 43.392 40.800 0.274 0.000 1.247 200 D HN 0.318 nan 8.370 nan 0.000 0.489 201 I N 2.421 123.158 120.570 0.278 0.000 2.363 201 I HA 0.012 4.232 4.170 0.084 0.000 0.292 201 I C 1.862 178.089 176.117 0.183 0.000 1.075 201 I CA 0.109 61.555 61.300 0.243 0.000 1.333 201 I CB 0.219 38.366 38.000 0.245 0.000 1.415 201 I HN 0.390 nan 8.210 nan 0.000 0.502 202 T N 2.032 116.671 114.554 0.143 0.000 3.057 202 T HA 0.137 4.538 4.350 0.084 0.000 0.254 202 T C 0.816 175.527 174.700 0.020 0.000 1.094 202 T CA 0.129 62.277 62.100 0.081 0.000 1.088 202 T CB 0.315 69.224 68.868 0.068 0.000 0.934 202 T HN 0.489 nan 8.240 nan 0.000 0.497 203 N N 0.658 119.363 118.700 0.008 0.000 2.961 203 N HA 0.373 5.164 4.740 0.084 0.000 0.245 203 N C -2.019 173.423 175.510 -0.113 0.000 1.404 203 N CA -0.536 52.449 53.050 -0.108 0.000 0.880 203 N CB 2.204 40.612 38.487 -0.132 0.000 1.461 203 N HN 0.727 nan 8.380 nan 0.000 0.510 204 H N -1.956 116.938 119.070 -0.294 0.000 3.060 204 H HA 0.419 5.024 4.556 0.082 0.000 0.330 204 H C -0.803 174.276 175.328 -0.414 0.000 1.305 204 H CA -1.047 54.727 56.048 -0.456 0.000 1.209 204 H CB 0.190 29.484 29.762 -0.780 0.000 1.913 204 H HN 0.513 nan 8.280 nan 0.000 0.534 205 N N 0.301 118.818 118.700 -0.305 0.000 2.364 205 N HA 0.032 4.822 4.740 0.084 0.000 0.264 205 N C 0.863 176.247 175.510 -0.209 0.000 1.263 205 N CA -0.202 52.698 53.050 -0.249 0.000 0.959 205 N CB 0.623 39.010 38.487 -0.167 0.000 1.204 205 N HN 0.953 nan 8.380 nan 0.000 0.550 206 E N -1.345 118.774 120.200 -0.135 0.000 2.153 206 E HA -0.208 4.192 4.350 0.084 0.000 0.194 206 E C -0.140 176.458 176.600 -0.003 0.000 0.988 206 E CA 1.431 57.791 56.400 -0.066 0.000 0.811 206 E CB -0.051 29.624 29.700 -0.042 0.000 0.746 206 E HN 0.755 nan 8.360 nan 0.000 0.466 207 D N -1.740 118.656 120.400 -0.006 0.000 2.402 207 D HA -0.081 4.609 4.640 0.084 0.000 0.216 207 D C -0.476 175.911 176.300 0.145 0.000 1.128 207 D CA -0.525 53.521 54.000 0.076 0.000 0.833 207 D CB -0.513 40.300 40.800 0.022 0.000 0.971 207 D HN 0.214 nan 8.370 nan 0.000 0.503 208 Y N 0.141 120.380 120.300 -0.100 0.000 3.825 208 Y HA -0.300 4.296 4.550 0.077 0.000 0.221 208 Y C 1.655 177.439 175.900 -0.194 0.000 1.195 208 Y CA 0.978 58.951 58.100 -0.212 0.000 1.699 208 Y CB -2.670 35.656 38.460 -0.223 0.000 1.531 208 Y HN 0.321 nan 8.280 nan 0.000 0.640 209 T N -4.525 110.006 114.554 -0.039 0.000 3.081 209 T HA 0.375 4.775 4.350 0.084 0.000 0.255 209 T C 0.447 175.102 174.700 -0.074 0.000 1.113 209 T CA 0.697 62.786 62.100 -0.018 0.000 1.082 209 T CB 0.403 69.272 68.868 0.002 0.000 0.939 209 T HN 0.044 nan 8.240 nan 0.000 0.506 210 V N 1.490 121.308 119.914 -0.160 0.000 2.623 210 V HA 0.662 4.832 4.120 0.084 0.000 0.304 210 V C -0.939 174.977 176.094 -0.297 0.000 1.054 210 V CA -0.894 61.295 62.300 -0.184 0.000 0.882 210 V CB 2.086 33.833 31.823 -0.128 0.000 1.002 210 V HN 0.195 nan 8.190 nan 0.000 0.424 211 V N 3.745 123.449 119.914 -0.351 0.000 2.808 211 V HA 0.533 4.704 4.120 0.084 0.000 0.308 211 V C -0.641 175.332 176.094 -0.201 0.000 1.099 211 V CA -0.712 61.333 62.300 -0.425 0.000 0.920 211 V CB 2.397 33.606 31.823 -1.024 0.000 1.014 211 V HN 0.917 nan 8.190 nan 0.000 0.425 212 E N 2.911 123.048 120.200 -0.105 0.000 2.187 212 E HA 0.614 5.014 4.350 0.084 0.000 0.268 212 E C -1.184 175.471 176.600 0.090 0.000 0.896 212 E CA -0.650 55.747 56.400 -0.004 0.000 0.766 212 E CB 2.382 32.076 29.700 -0.010 0.000 1.142 212 E HN 0.633 nan 8.360 nan 0.000 0.408 213 Q N 1.752 121.651 119.800 0.164 0.000 2.413 213 Q HA 0.466 4.856 4.340 0.084 0.000 0.276 213 Q C -1.506 174.666 176.000 0.286 0.000 1.099 213 Q CA -1.009 54.949 55.803 0.258 0.000 0.814 213 Q CB 2.701 31.640 28.738 0.336 0.000 1.379 213 Q HN 0.530 nan 8.270 nan 0.000 0.436 214 Y N 0.241 120.638 120.300 0.162 0.000 2.457 214 Y HA 0.437 5.037 4.550 0.083 0.000 0.343 214 Y C -1.449 174.546 175.900 0.160 0.000 0.994 214 Y CA -0.560 57.622 58.100 0.136 0.000 1.031 214 Y CB 2.072 40.595 38.460 0.105 0.000 1.246 214 Y HN 0.707 nan 8.280 nan 0.000 0.449 215 E N 3.684 123.588 120.200 -0.493 0.000 2.272 215 E HA 0.275 4.675 4.350 0.084 0.000 0.269 215 E C -2.111 174.227 176.600 -0.436 0.000 0.877 215 E CA -0.874 55.360 56.400 -0.277 0.000 0.755 215 E CB 1.131 30.779 29.700 -0.086 0.000 1.192 215 E HN 0.729 nan 8.360 nan 0.000 0.422 216 H N 2.165 121.093 119.070 -0.237 0.000 2.529 216 H HA 0.765 5.371 4.556 0.083 0.000 0.348 216 H C -1.808 173.495 175.328 -0.043 0.000 1.079 216 H CA -0.478 55.509 56.048 -0.103 0.000 1.198 216 H CB 1.604 31.414 29.762 0.079 0.000 1.521 216 H HN 0.522 nan 8.280 nan 0.000 0.514 217 A N 4.343 127.130 122.820 -0.055 0.000 2.459 217 A HA 0.555 4.925 4.320 0.084 0.000 0.296 217 A C -1.236 176.239 177.584 -0.182 0.000 1.039 217 A CA -0.709 51.228 52.037 -0.166 0.000 0.698 217 A CB 1.384 20.327 19.000 -0.095 0.000 1.261 217 A HN 0.732 nan 8.150 nan 0.000 0.405 218 E N 1.480 121.537 120.200 -0.239 0.000 2.290 218 E HA 0.647 5.047 4.350 0.084 0.000 0.274 218 E C -0.530 175.936 176.600 -0.223 0.000 0.889 218 E CA -0.661 55.613 56.400 -0.210 0.000 0.760 218 E CB 1.977 31.562 29.700 -0.191 0.000 1.206 218 E HN 1.097 nan 8.360 nan 0.000 0.419 219 A N 3.890 126.519 122.820 -0.318 0.000 2.316 219 A HA 0.807 5.178 4.320 0.084 0.000 0.284 219 A C -0.329 177.122 177.584 -0.221 0.000 1.115 219 A CA -0.345 51.505 52.037 -0.310 0.000 0.812 219 A CB 0.496 19.081 19.000 -0.691 0.000 1.064 219 A HN 0.770 nan 8.150 nan 0.000 0.489 220 R N 0.794 121.217 120.500 -0.128 0.000 2.741 220 R HA 0.463 4.853 4.340 0.084 0.000 0.274 220 R C -1.253 174.993 176.300 -0.091 0.000 1.029 220 R CA -1.025 54.961 56.100 -0.191 0.000 0.880 220 R CB 0.503 30.736 30.300 -0.111 0.000 1.264 220 R HN 0.700 nan 8.270 nan 0.000 0.465 221 H N 0.257 119.383 119.070 0.094 0.000 2.603 221 H HA 0.159 4.766 4.556 0.084 0.000 0.370 221 H C 0.201 175.600 175.328 0.118 0.000 1.225 221 H CA -0.263 55.868 56.048 0.138 0.000 1.410 221 H CB 1.074 30.879 29.762 0.072 0.000 1.495 221 H HN 0.583 nan 8.280 nan 0.000 0.602 222 S N 0.267 116.131 115.700 0.274 0.000 2.558 222 S HA 0.208 4.729 4.470 0.084 0.000 0.287 222 S C 0.872 175.407 174.600 -0.108 0.000 1.321 222 S CA 0.497 58.642 58.200 -0.091 0.000 1.048 222 S CB -0.338 62.871 63.200 0.014 0.000 0.844 222 S HN 1.018 nan 8.310 nan 0.000 0.512 223 G N 0.000 108.662 108.800 -0.231 0.000 5.446 223 G HA2 0.000 4.010 3.960 0.084 0.000 0.244 223 G HA3 0.000 4.010 3.960 0.084 0.000 0.244 223 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 223 G HN 0.000 nan 8.290 nan 0.000 0.925