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 3fzd_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLAGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLAcYNGSP SGVYQCAMRP NHTIKGXXXN GScGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCS 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.826 175.800 0.044 0.000 0.967 3 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 3 F CB 0.000 38.931 39.000 -0.116 0.000 1.145 4 R N 3.347 123.613 120.500 -0.389 0.000 2.740 4 R HA 0.383 4.722 4.340 -0.001 0.000 0.273 4 R C -1.421 174.868 176.300 -0.018 0.000 0.998 4 R CA -1.383 54.664 56.100 -0.089 0.000 0.900 4 R CB 2.728 33.002 30.300 -0.044 0.000 1.223 4 R HN 0.607 nan 8.270 nan 0.000 0.466 5 K N 3.803 124.338 120.400 0.225 0.000 2.349 5 K HA 0.207 4.527 4.320 -0.001 0.000 0.289 5 K C -0.422 176.158 176.600 -0.032 0.000 1.064 5 K CA 0.105 56.469 56.287 0.129 0.000 0.947 5 K CB 0.441 32.901 32.500 -0.066 0.000 1.007 5 K HN 0.464 nan 8.250 nan 0.000 0.478 6 M N 2.171 121.723 119.600 -0.079 0.000 2.464 6 M HA 0.598 5.078 4.480 -0.001 0.000 0.308 6 M C -1.010 175.171 176.300 -0.199 0.000 1.127 6 M CA -0.865 54.364 55.300 -0.119 0.000 0.913 6 M CB 2.100 34.632 32.600 -0.115 0.000 1.689 6 M HN 0.426 nan 8.290 nan 0.000 0.445 7 A N 2.187 124.909 122.820 -0.163 0.000 2.257 7 A HA 0.780 5.099 4.320 -0.001 0.000 0.289 7 A C -0.803 176.667 177.584 -0.189 0.000 1.095 7 A CA -0.542 51.376 52.037 -0.197 0.000 0.836 7 A CB 0.332 19.268 19.000 -0.107 0.000 1.111 7 A HN 0.751 nan 8.150 nan 0.000 0.497 8 F N 0.493 120.413 119.950 -0.051 0.000 2.506 8 F HA 0.319 4.846 4.527 -0.000 0.000 0.351 8 F C -1.630 174.280 175.800 0.183 0.000 1.136 8 F CA -1.186 56.864 58.000 0.084 0.000 1.298 8 F CB -0.012 39.082 39.000 0.157 0.000 1.145 8 F HN 0.286 nan 8.300 nan 0.000 0.593 9 P HA 0.003 nan 4.420 nan 0.000 0.265 9 P C 0.094 177.576 177.300 0.304 0.000 1.193 9 P CA 0.239 63.492 63.100 0.256 0.000 0.765 9 P CB 0.551 32.358 31.700 0.179 0.000 0.823 10 S N 0.967 116.810 115.700 0.239 0.000 2.556 10 S HA 0.077 4.546 4.470 -0.001 0.000 0.216 10 S C 2.042 176.638 174.600 -0.007 0.000 0.970 10 S CA 0.315 58.619 58.200 0.173 0.000 0.912 10 S CB -0.780 62.570 63.200 0.250 0.000 0.790 10 S HN 0.487 nan 8.310 nan 0.000 0.504 11 G N 2.997 111.808 108.800 0.019 0.000 2.574 11 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 11 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 11 G C 1.474 176.343 174.900 -0.052 0.000 1.173 11 G CA 1.053 46.149 45.100 -0.007 0.000 0.772 11 G HN 0.568 nan 8.290 nan 0.000 0.585 12 K N -0.260 120.082 120.400 -0.096 0.000 2.209 12 K HA 0.034 4.354 4.320 -0.001 0.000 0.204 12 K C 2.487 179.010 176.600 -0.128 0.000 1.048 12 K CA 0.906 57.122 56.287 -0.118 0.000 0.940 12 K CB -0.051 32.358 32.500 -0.152 0.000 0.729 12 K HN 0.307 nan 8.250 nan 0.000 0.451 13 V N 1.203 120.984 119.914 -0.221 0.000 2.725 13 V HA -0.118 4.002 4.120 -0.001 0.000 0.247 13 V C 1.761 177.828 176.094 -0.046 0.000 1.058 13 V CA 1.249 63.453 62.300 -0.159 0.000 1.080 13 V CB -0.233 31.295 31.823 -0.492 0.000 0.713 13 V HN 0.267 nan 8.190 nan 0.000 0.465 14 E N 1.024 121.200 120.200 -0.040 0.000 2.097 14 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 14 E C 2.229 178.844 176.600 0.025 0.000 1.000 14 E CA 1.405 57.814 56.400 0.014 0.000 0.804 14 E CB -0.456 29.259 29.700 0.025 0.000 0.740 14 E HN 0.628 nan 8.360 nan 0.000 0.454 15 G N -0.103 108.698 108.800 0.002 0.000 2.625 15 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.214 15 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.214 15 G C 1.244 176.145 174.900 0.002 0.000 1.132 15 G CA 0.602 45.701 45.100 -0.001 0.000 0.782 15 G HN 0.296 nan 8.290 nan 0.000 0.538 16 C N 0.350 119.661 119.300 0.018 0.000 3.070 16 C HA 0.436 4.895 4.460 -0.001 0.000 0.280 16 C C 0.716 175.770 174.990 0.106 0.000 1.264 16 C CA -0.798 58.239 59.018 0.031 0.000 1.690 16 C CB -0.535 27.191 27.740 -0.023 0.000 2.049 16 C HN 0.248 nan 8.230 nan 0.000 0.636 17 M N 2.568 122.223 119.600 0.091 0.000 2.162 17 M HA 0.399 4.879 4.480 -0.001 0.000 0.356 17 M C -0.138 176.221 176.300 0.098 0.000 1.303 17 M CA 0.436 55.782 55.300 0.076 0.000 1.116 17 M CB 0.527 33.163 32.600 0.060 0.000 1.632 17 M HN 0.207 nan 8.290 nan 0.000 0.469 18 V N 1.730 121.682 119.914 0.063 0.000 3.074 18 V HA 0.635 4.755 4.120 -0.001 0.000 0.314 18 V C -0.746 175.341 176.094 -0.011 0.000 1.117 18 V CA -0.997 61.314 62.300 0.018 0.000 1.014 18 V CB 2.411 34.206 31.823 -0.047 0.000 1.057 18 V HN 0.695 nan 8.190 nan 0.000 0.438 19 Q N 1.486 121.270 119.800 -0.026 0.000 2.314 19 Q HA 0.614 4.954 4.340 -0.001 0.000 0.259 19 Q C -0.819 175.159 176.000 -0.037 0.000 0.951 19 Q CA -0.387 55.402 55.803 -0.023 0.000 0.909 19 Q CB 1.715 30.447 28.738 -0.009 0.000 1.236 19 Q HN 0.724 nan 8.270 nan 0.000 0.444 20 V N 2.906 122.801 119.914 -0.031 0.000 2.347 20 V HA 0.414 4.534 4.120 -0.001 0.000 0.280 20 V C 0.086 176.187 176.094 0.011 0.000 1.021 20 V CA -0.413 61.880 62.300 -0.011 0.000 0.847 20 V CB 1.606 33.418 31.823 -0.017 0.000 0.990 20 V HN 0.657 nan 8.190 nan 0.000 0.444 21 T N 4.054 118.619 114.554 0.019 0.000 2.797 21 T HA 0.470 4.820 4.350 -0.001 0.000 0.279 21 T C -0.683 174.000 174.700 -0.030 0.000 0.991 21 T CA -0.317 61.782 62.100 -0.003 0.000 0.979 21 T CB 1.221 70.079 68.868 -0.017 0.000 0.943 21 T HN 0.790 nan 8.240 nan 0.000 0.444 22 C N 3.584 122.841 119.300 -0.072 0.000 2.505 22 C HA 0.725 5.185 4.460 -0.001 0.000 0.342 22 C C 1.178 176.084 174.990 -0.139 0.000 1.121 22 C CA 0.814 59.712 59.018 -0.200 0.000 1.306 22 C CB -0.608 26.957 27.740 -0.292 0.000 1.897 22 C HN 1.259 nan 8.230 nan 0.000 0.446 23 G N 5.376 114.089 108.800 -0.145 0.000 2.565 23 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.295 23 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.295 23 G C 0.956 175.824 174.900 -0.055 0.000 1.165 23 G CA 1.397 46.442 45.100 -0.091 0.000 0.977 23 G HN 1.781 nan 8.290 nan 0.000 0.546 24 T N -2.150 112.383 114.554 -0.035 0.000 3.044 24 T HA 0.399 4.749 4.350 -0.001 0.000 0.250 24 T C 1.056 175.753 174.700 -0.005 0.000 1.081 24 T CA 1.440 63.529 62.100 -0.017 0.000 1.040 24 T CB 0.147 69.009 68.868 -0.010 0.000 0.962 24 T HN 0.765 nan 8.240 nan 0.000 0.506 25 T N 3.534 118.086 114.554 -0.004 0.000 2.737 25 T HA 0.406 4.756 4.350 -0.001 0.000 0.296 25 T C -0.370 174.333 174.700 0.006 0.000 0.922 25 T CA -0.047 62.063 62.100 0.016 0.000 1.079 25 T CB 0.714 69.604 68.868 0.037 0.000 0.892 25 T HN 0.228 nan 8.240 nan 0.000 0.514 26 T N 5.460 120.021 114.554 0.012 0.000 2.792 26 T HA 0.659 5.009 4.350 -0.001 0.000 0.280 26 T C -0.452 174.252 174.700 0.007 0.000 0.990 26 T CA -0.763 61.341 62.100 0.006 0.000 0.960 26 T CB 0.689 69.562 68.868 0.007 0.000 0.939 26 T HN 0.471 nan 8.240 nan 0.000 0.439 27 L N 0.448 121.665 121.223 -0.010 0.000 2.503 27 L HA 1.051 5.390 4.340 -0.001 0.000 0.248 27 L C -0.573 176.276 176.870 -0.034 0.000 1.126 27 L CA -1.701 53.125 54.840 -0.022 0.000 0.929 27 L CB 0.526 42.556 42.059 -0.048 0.000 1.544 27 L HN 0.571 nan 8.230 nan 0.000 0.404 28 A N -0.763 122.032 122.820 -0.041 0.000 2.310 28 A HA 0.877 5.196 4.320 -0.001 0.000 0.299 28 A C 0.140 177.686 177.584 -0.062 0.000 1.147 28 A CA 0.252 52.268 52.037 -0.035 0.000 0.818 28 A CB 0.260 19.251 19.000 -0.014 0.000 1.096 28 A HN 1.208 nan 8.150 nan 0.000 0.495 29 G N -0.283 108.489 108.800 -0.047 0.000 2.600 29 G HA2 0.563 4.522 3.960 -0.001 0.000 0.303 29 G HA3 0.563 4.522 3.960 -0.001 0.000 0.303 29 G C -1.582 173.305 174.900 -0.021 0.000 1.253 29 G CA -0.524 44.545 45.100 -0.052 0.000 0.974 29 G HN 0.688 nan 8.290 nan 0.000 0.483 30 L N 0.658 121.876 121.223 -0.009 0.000 2.298 30 L HA 0.572 4.912 4.340 -0.001 0.000 0.284 30 L C -1.361 175.577 176.870 0.115 0.000 1.013 30 L CA -0.937 53.895 54.840 -0.014 0.000 0.824 30 L CB 1.312 43.261 42.059 -0.183 0.000 1.221 30 L HN 0.578 nan 8.230 nan 0.000 0.418 31 W N 7.907 129.144 121.300 -0.105 0.000 2.311 31 W HA 0.586 5.246 4.660 -0.001 0.000 0.317 31 W C -1.737 174.721 176.519 -0.101 0.000 1.065 31 W CA -1.238 56.046 57.345 -0.102 0.000 1.364 31 W CB 0.440 29.851 29.460 -0.082 0.000 1.233 31 W HN 0.324 nan 8.180 nan 0.000 0.409 32 L N 8.023 129.245 121.223 -0.003 0.000 2.356 32 L HA 0.294 4.633 4.340 -0.001 0.000 0.277 32 L C 0.690 177.508 176.870 -0.088 0.000 0.996 32 L CA -0.833 53.900 54.840 -0.179 0.000 0.822 32 L CB 1.723 43.606 42.059 -0.292 0.000 1.256 32 L HN 0.442 nan 8.230 nan 0.000 0.413 33 D N 1.824 122.132 120.400 -0.153 0.000 3.740 33 D HA -0.289 4.351 4.640 -0.001 0.000 0.147 33 D C 0.292 176.599 176.300 0.012 0.000 0.885 33 D CA 2.254 56.211 54.000 -0.071 0.000 1.051 33 D CB -0.248 40.572 40.800 0.034 0.000 0.480 33 D HN 0.957 nan 8.370 nan 0.000 0.469 34 D N 0.553 121.010 120.400 0.096 0.000 2.525 34 D HA 0.177 4.816 4.640 -0.001 0.000 0.229 34 D C -0.400 175.966 176.300 0.110 0.000 1.202 34 D CA 0.029 54.135 54.000 0.176 0.000 0.828 34 D CB 0.065 40.926 40.800 0.102 0.000 1.008 34 D HN 0.103 nan 8.370 nan 0.000 0.493 35 T N -0.333 114.269 114.554 0.080 0.000 2.861 35 T HA 0.498 4.848 4.350 -0.001 0.000 0.287 35 T C -0.500 174.089 174.700 -0.185 0.000 1.003 35 T CA -0.652 61.359 62.100 -0.149 0.000 0.977 35 T CB 2.411 71.078 68.868 -0.334 0.000 0.996 35 T HN -0.122 nan 8.240 nan 0.000 0.448 36 V N 3.583 123.309 119.914 -0.313 0.000 2.417 36 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 36 V C -1.251 174.600 176.094 -0.405 0.000 1.024 36 V CA -0.901 61.244 62.300 -0.258 0.000 0.861 36 V CB 0.796 32.490 31.823 -0.215 0.000 0.985 36 V HN 0.812 nan 8.190 nan 0.000 0.436 37 Y N 3.612 123.846 120.300 -0.109 0.000 2.352 37 Y HA 0.713 5.263 4.550 -0.001 0.000 0.339 37 Y C 0.426 176.214 175.900 -0.188 0.000 0.992 37 Y CA -0.652 57.353 58.100 -0.157 0.000 1.100 37 Y CB 1.821 40.168 38.460 -0.188 0.000 1.192 37 Y HN 0.893 nan 8.280 nan 0.000 0.458 38 C N 1.359 120.622 119.300 -0.062 0.000 3.318 38 C HA 0.724 5.184 4.460 -0.001 0.000 0.322 38 C C -3.059 171.780 174.990 -0.251 0.000 1.398 38 C CA -2.942 55.977 59.018 -0.166 0.000 1.339 38 C CB 1.836 29.483 27.740 -0.155 0.000 1.668 38 C HN 0.522 nan 8.230 nan 0.000 0.462 39 P HA 0.235 nan 4.420 nan 0.000 0.267 39 P C 0.730 177.813 177.300 -0.363 0.000 1.205 39 P CA 0.045 62.777 63.100 -0.614 0.000 0.765 39 P CB 0.449 31.477 31.700 -1.121 0.000 0.828 40 R N 4.162 124.562 120.500 -0.167 0.000 2.193 40 R HA -0.177 4.163 4.340 -0.001 0.000 0.229 40 R C 1.632 178.000 176.300 0.112 0.000 1.110 40 R CA 1.359 57.422 56.100 -0.061 0.000 0.988 40 R CB -1.018 29.191 30.300 -0.152 0.000 0.871 40 R HN 0.628 nan 8.270 nan 0.000 0.458 41 H N 0.180 119.352 119.070 0.169 0.000 2.563 41 H HA 0.041 4.597 4.556 -0.001 0.000 0.272 41 H C 1.608 177.021 175.328 0.141 0.000 1.005 41 H CA 0.666 56.880 56.048 0.277 0.000 1.171 41 H CB 0.044 29.963 29.762 0.263 0.000 1.351 41 H HN 0.144 nan 8.280 nan 0.000 0.602 42 V N 2.575 122.460 119.914 -0.049 0.000 2.568 42 V HA -0.231 3.889 4.120 -0.001 0.000 0.253 42 V C 2.399 178.541 176.094 0.081 0.000 1.072 42 V CA 1.735 64.046 62.300 0.017 0.000 1.084 42 V CB -0.654 31.162 31.823 -0.011 0.000 0.676 42 V HN 0.671 nan 8.190 nan 0.000 0.469 43 I N -2.360 118.290 120.570 0.133 0.000 3.428 43 I HA 0.113 4.282 4.170 -0.001 0.000 0.286 43 I C 0.799 176.943 176.117 0.046 0.000 1.287 43 I CA -0.069 61.274 61.300 0.072 0.000 1.396 43 I CB -0.778 37.302 38.000 0.132 0.000 1.062 43 I HN 0.176 nan 8.210 nan 0.000 0.471 44 C N 3.043 122.402 119.300 0.099 0.000 2.369 44 C HA 0.430 4.890 4.460 -0.001 0.000 0.358 44 C C 1.303 176.311 174.990 0.030 0.000 1.274 44 C CA -0.484 58.561 59.018 0.045 0.000 1.935 44 C CB 0.564 28.346 27.740 0.069 0.000 2.431 44 C HN 0.557 nan 8.230 nan 0.000 0.545 45 T N 0.374 114.923 114.554 -0.008 0.000 2.898 45 T HA 0.363 4.712 4.350 -0.001 0.000 0.301 45 T C 0.688 175.383 174.700 -0.007 0.000 1.049 45 T CA -0.223 61.871 62.100 -0.009 0.000 1.095 45 T CB 0.802 69.657 68.868 -0.023 0.000 0.976 45 T HN 0.873 nan 8.240 nan 0.000 0.539 46 A N 1.299 124.117 122.820 -0.003 0.000 2.626 46 A HA 0.167 4.486 4.320 -0.001 0.000 0.238 46 A C 1.333 178.905 177.584 -0.019 0.000 1.641 46 A CA 0.094 52.125 52.037 -0.010 0.000 1.449 46 A CB -1.096 17.901 19.000 -0.005 0.000 0.888 46 A HN 0.951 nan 8.150 nan 0.000 0.628 47 E N -1.281 118.903 120.200 -0.026 0.000 2.314 47 E HA -0.066 4.284 4.350 -0.001 0.000 0.216 47 E C 0.167 176.742 176.600 -0.042 0.000 1.048 47 E CA 0.184 56.567 56.400 -0.030 0.000 1.575 47 E CB -0.122 29.563 29.700 -0.025 0.000 3.354 47 E HN 0.501 nan 8.360 nan 0.000 1.075 48 D N 1.066 121.435 120.400 -0.052 0.000 2.218 48 D HA -0.110 4.530 4.640 -0.001 0.000 0.204 48 D C 1.783 178.024 176.300 -0.098 0.000 0.976 48 D CA 0.759 54.709 54.000 -0.083 0.000 0.853 48 D CB 0.104 40.842 40.800 -0.102 0.000 0.939 48 D HN 0.215 nan 8.370 nan 0.000 0.481 49 M N 0.266 119.827 119.600 -0.066 0.000 2.279 49 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 49 M C 2.120 178.392 176.300 -0.046 0.000 1.062 49 M CA 0.481 55.749 55.300 -0.054 0.000 1.099 49 M CB -0.833 31.738 32.600 -0.048 0.000 1.394 49 M HN 0.070 nan 8.290 nan 0.000 0.426 50 L N 0.457 121.653 121.223 -0.044 0.000 2.013 50 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 50 L C 1.102 177.952 176.870 -0.034 0.000 1.073 50 L CA 1.809 56.629 54.840 -0.034 0.000 0.753 50 L CB -0.238 41.803 42.059 -0.030 0.000 0.890 50 L HN 0.466 nan 8.230 nan 0.000 0.432 51 N N -0.813 117.856 118.700 -0.052 0.000 2.732 51 N HA 0.197 4.937 4.740 -0.001 0.000 0.235 51 N C -2.718 172.735 175.510 -0.095 0.000 1.466 51 N CA -0.958 52.061 53.050 -0.052 0.000 0.751 51 N CB 0.826 39.291 38.487 -0.036 0.000 1.317 51 N HN -0.011 nan 8.380 nan 0.000 0.525 52 P HA 0.198 nan 4.420 nan 0.000 0.287 52 P C -1.107 176.016 177.300 -0.294 0.000 1.281 52 P CA -0.169 62.723 63.100 -0.347 0.000 0.781 52 P CB 0.759 32.024 31.700 -0.725 0.000 0.903 53 N N 2.240 120.815 118.700 -0.208 0.000 2.500 53 N HA 0.128 4.868 4.740 -0.001 0.000 0.236 53 N C 0.349 175.809 175.510 -0.083 0.000 1.022 53 N CA -0.308 52.692 53.050 -0.084 0.000 0.935 53 N CB 0.124 38.591 38.487 -0.033 0.000 1.147 53 N HN 0.271 nan 8.380 nan 0.000 0.512 54 Y N 1.885 122.209 120.300 0.039 0.000 2.263 54 Y HA -0.108 4.442 4.550 -0.001 0.000 0.292 54 Y C 1.790 177.719 175.900 0.049 0.000 1.130 54 Y CA 0.998 59.128 58.100 0.051 0.000 1.179 54 Y CB 0.155 38.653 38.460 0.063 0.000 0.998 54 Y HN 0.601 nan 8.280 nan 0.000 0.532 55 E N 0.122 120.437 120.200 0.192 0.000 2.058 55 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 55 E C 1.750 178.402 176.600 0.088 0.000 0.997 55 E CA 1.670 58.144 56.400 0.123 0.000 0.801 55 E CB -0.274 29.480 29.700 0.090 0.000 0.746 55 E HN 0.337 nan 8.360 nan 0.000 0.450 56 D N -0.052 120.383 120.400 0.059 0.000 2.097 56 D HA -0.119 4.521 4.640 -0.001 0.000 0.195 56 D C 1.902 178.218 176.300 0.026 0.000 0.989 56 D CA 0.820 54.839 54.000 0.032 0.000 0.827 56 D CB -0.149 40.656 40.800 0.008 0.000 0.966 56 D HN 0.131 nan 8.370 nan 0.000 0.456 57 L N -0.101 121.133 121.223 0.018 0.000 2.141 57 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 57 L C 2.283 179.180 176.870 0.044 0.000 1.094 57 L CA 0.310 55.154 54.840 0.007 0.000 0.763 57 L CB -0.197 41.843 42.059 -0.033 0.000 0.908 57 L HN 0.080 nan 8.230 nan 0.000 0.437 58 L N -0.062 121.219 121.223 0.097 0.000 2.156 58 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 58 L C 2.260 179.201 176.870 0.118 0.000 1.095 58 L CA 1.485 56.402 54.840 0.128 0.000 0.770 58 L CB -0.199 41.967 42.059 0.178 0.000 0.914 58 L HN 0.080 nan 8.230 nan 0.000 0.439 59 I N -0.806 119.822 120.570 0.096 0.000 2.286 59 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 59 I C 2.346 178.499 176.117 0.060 0.000 1.115 59 I CA 1.132 62.485 61.300 0.088 0.000 1.392 59 I CB -0.287 37.750 38.000 0.060 0.000 1.065 59 I HN 0.198 nan 8.210 nan 0.000 0.418 60 R N 0.549 121.065 120.500 0.027 0.000 2.237 60 R HA -0.015 4.325 4.340 -0.001 0.000 0.219 60 R C 0.357 176.628 176.300 -0.047 0.000 1.080 60 R CA 0.600 56.696 56.100 -0.006 0.000 0.995 60 R CB -0.012 30.277 30.300 -0.020 0.000 0.875 60 R HN 0.140 nan 8.270 nan 0.000 0.462 61 K N 1.048 121.410 120.400 -0.063 0.000 2.118 61 K HA 0.229 4.549 4.320 -0.001 0.000 0.267 61 K C 0.046 176.537 176.600 -0.182 0.000 0.991 61 K CA -0.092 56.081 56.287 -0.191 0.000 0.916 61 K CB 1.873 34.239 32.500 -0.223 0.000 1.041 61 K HN -0.033 nan 8.250 nan 0.000 0.455 62 S N 0.857 116.365 115.700 -0.320 0.000 2.759 62 S HA 0.318 4.788 4.470 -0.001 0.000 0.310 62 S C 0.916 175.416 174.600 -0.167 0.000 1.123 62 S CA -0.915 57.165 58.200 -0.201 0.000 0.959 62 S CB 0.736 63.720 63.200 -0.359 0.000 1.172 62 S HN 0.421 nan 8.310 nan 0.000 0.539 63 N N 1.631 120.394 118.700 0.104 0.000 2.149 63 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 63 N C 1.412 177.006 175.510 0.140 0.000 1.019 63 N CA 1.849 55.029 53.050 0.217 0.000 0.857 63 N CB -0.796 37.805 38.487 0.190 0.000 0.997 63 N HN 0.907 nan 8.380 nan 0.000 0.426 64 H N -1.347 117.783 119.070 0.100 0.000 2.563 64 H HA 0.288 4.843 4.556 -0.001 0.000 0.272 64 H C 1.254 176.553 175.328 -0.049 0.000 1.005 64 H CA 0.621 56.687 56.048 0.029 0.000 1.171 64 H CB -0.282 29.484 29.762 0.006 0.000 1.351 64 H HN -0.045 nan 8.280 nan 0.000 0.602 65 S N -0.288 115.223 115.700 -0.315 0.000 2.562 65 S HA 0.107 4.576 4.470 -0.001 0.000 0.221 65 S C -0.422 173.802 174.600 -0.627 0.000 0.975 65 S CA -0.030 57.866 58.200 -0.508 0.000 0.918 65 S CB -0.114 62.601 63.200 -0.807 0.000 0.772 65 S HN 0.298 nan 8.310 nan 0.000 0.531 66 F N 1.208 121.092 119.950 -0.110 0.000 2.427 66 F HA 0.489 5.015 4.527 -0.001 0.000 0.348 66 F C -0.343 175.411 175.800 -0.076 0.000 1.125 66 F CA -0.904 57.036 58.000 -0.100 0.000 0.989 66 F CB 1.061 39.988 39.000 -0.123 0.000 1.165 66 F HN -0.067 nan 8.300 nan 0.000 0.442 67 L N 5.260 126.522 121.223 0.065 0.000 2.264 67 L HA 0.602 4.941 4.340 -0.001 0.000 0.287 67 L C -1.120 175.746 176.870 -0.005 0.000 1.039 67 L CA -0.498 54.352 54.840 0.016 0.000 0.829 67 L CB 0.495 42.548 42.059 -0.009 0.000 1.211 67 L HN 0.364 nan 8.230 nan 0.000 0.427 68 V N 4.991 124.877 119.914 -0.046 0.000 2.350 68 V HA 0.368 4.488 4.120 -0.001 0.000 0.276 68 V C -0.140 175.866 176.094 -0.147 0.000 1.028 68 V CA -0.492 61.740 62.300 -0.113 0.000 0.860 68 V CB 1.330 33.041 31.823 -0.187 0.000 0.990 68 V HN 0.666 nan 8.190 nan 0.000 0.453 69 Q N 3.276 123.002 119.800 -0.122 0.000 2.363 69 Q HA 0.579 4.918 4.340 -0.001 0.000 0.265 69 Q C -0.416 175.524 176.000 -0.098 0.000 1.032 69 Q CA -0.466 55.274 55.803 -0.104 0.000 0.746 69 Q CB 2.182 30.889 28.738 -0.052 0.000 1.237 69 Q HN 0.867 nan 8.270 nan 0.000 0.475 70 A N 2.519 125.258 122.820 -0.136 0.000 2.316 70 A HA 0.614 4.934 4.320 -0.001 0.000 0.311 70 A C 1.027 178.632 177.584 0.035 0.000 1.339 70 A CA 0.615 52.628 52.037 -0.039 0.000 0.960 70 A CB -0.094 18.848 19.000 -0.097 0.000 1.152 70 A HN 0.963 nan 8.150 nan 0.000 0.547 71 G N 2.682 111.514 108.800 0.053 0.000 2.698 71 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.337 71 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.337 71 G C 0.630 175.546 174.900 0.026 0.000 1.196 71 G CA 0.803 45.933 45.100 0.049 0.000 0.965 71 G HN 0.793 nan 8.290 nan 0.000 0.550 72 N N 0.673 119.389 118.700 0.026 0.000 2.416 72 N HA 0.374 5.114 4.740 -0.001 0.000 0.267 72 N C -0.636 174.877 175.510 0.005 0.000 1.294 72 N CA 0.243 53.301 53.050 0.013 0.000 0.891 72 N CB 1.555 40.052 38.487 0.017 0.000 1.238 72 N HN 0.330 nan 8.380 nan 0.000 0.508 73 V N 1.030 120.941 119.914 -0.005 0.000 2.448 73 V HA 0.253 4.372 4.120 -0.001 0.000 0.295 73 V C 0.267 176.318 176.094 -0.071 0.000 1.025 73 V CA -0.830 61.456 62.300 -0.024 0.000 0.859 73 V CB 2.375 34.194 31.823 -0.005 0.000 0.988 73 V HN 0.141 nan 8.190 nan 0.000 0.431 74 Q N 4.049 123.809 119.800 -0.066 0.000 2.295 74 Q HA 0.470 4.809 4.340 -0.001 0.000 0.259 74 Q C -1.045 174.880 176.000 -0.125 0.000 0.976 74 Q CA -0.378 55.372 55.803 -0.089 0.000 0.923 74 Q CB 0.863 29.568 28.738 -0.055 0.000 1.185 74 Q HN 0.689 nan 8.270 nan 0.000 0.410 75 L N 4.439 125.539 121.223 -0.205 0.000 2.371 75 L HA 0.385 4.724 4.340 -0.001 0.000 0.272 75 L C 0.276 177.053 176.870 -0.155 0.000 1.124 75 L CA -0.441 54.249 54.840 -0.250 0.000 0.816 75 L CB 0.788 42.555 42.059 -0.486 0.000 1.129 75 L HN 0.526 nan 8.230 nan 0.000 0.448 76 R N 2.258 122.693 120.500 -0.109 0.000 2.234 76 R HA 0.284 4.623 4.340 -0.001 0.000 0.324 76 R C -0.512 175.750 176.300 -0.064 0.000 1.054 76 R CA -0.526 55.539 56.100 -0.058 0.000 0.912 76 R CB 1.480 31.762 30.300 -0.029 0.000 1.030 76 R HN 0.387 nan 8.270 nan 0.000 0.455 77 V N 6.287 126.178 119.914 -0.039 0.000 2.432 77 V HA 0.200 4.320 4.120 -0.001 0.000 0.271 77 V C 0.761 176.855 176.094 -0.000 0.000 1.046 77 V CA -0.149 62.127 62.300 -0.040 0.000 0.945 77 V CB 0.503 32.309 31.823 -0.028 0.000 0.992 77 V HN 0.848 nan 8.190 nan 0.000 0.471 78 I N 4.589 125.146 120.570 -0.021 0.000 4.081 78 I HA 0.796 4.965 4.170 -0.001 0.000 0.333 78 I C 0.494 176.596 176.117 -0.026 0.000 1.413 78 I CA 0.109 61.405 61.300 -0.008 0.000 1.110 78 I CB 0.347 38.340 38.000 -0.012 0.000 1.082 78 I HN 0.710 nan 8.210 nan 0.000 0.402 79 G N 1.490 110.264 108.800 -0.042 0.000 2.616 79 G HA2 0.467 4.427 3.960 -0.001 0.000 0.294 79 G HA3 0.467 4.427 3.960 -0.001 0.000 0.294 79 G C -1.771 173.067 174.900 -0.103 0.000 1.489 79 G CA -0.553 44.487 45.100 -0.100 0.000 0.836 79 G HN 0.443 nan 8.290 nan 0.000 0.527 80 H N -1.226 117.756 119.070 -0.147 0.000 2.865 80 H HA 0.858 5.414 4.556 -0.001 0.000 0.362 80 H C -0.691 174.557 175.328 -0.133 0.000 1.114 80 H CA -0.453 55.462 56.048 -0.222 0.000 1.208 80 H CB 1.845 31.410 29.762 -0.328 0.000 1.727 80 H HN 1.109 nan 8.280 nan 0.000 0.534 81 S N 2.850 118.521 115.700 -0.048 0.000 2.625 81 S HA 0.509 4.978 4.470 -0.001 0.000 0.271 81 S C -0.932 173.662 174.600 -0.010 0.000 1.161 81 S CA -1.114 57.071 58.200 -0.025 0.000 0.820 81 S CB 2.512 65.678 63.200 -0.057 0.000 1.137 81 S HN 0.670 nan 8.310 nan 0.000 0.470 82 M N 1.804 121.410 119.600 0.010 0.000 2.268 82 M HA 0.453 4.933 4.480 -0.001 0.000 0.344 82 M C -0.886 175.413 176.300 -0.002 0.000 1.106 82 M CA -0.210 55.092 55.300 0.003 0.000 1.010 82 M CB 1.597 34.210 32.600 0.022 0.000 1.649 82 M HN 0.843 nan 8.290 nan 0.000 0.443 83 Q N 5.420 125.217 119.800 -0.005 0.000 2.394 83 Q HA 0.295 4.634 4.340 -0.001 0.000 0.261 83 Q C -0.399 175.584 176.000 -0.029 0.000 1.023 83 Q CA -0.521 55.284 55.803 0.002 0.000 0.720 83 Q CB 0.689 29.453 28.738 0.044 0.000 1.241 83 Q HN 0.989 nan 8.270 nan 0.000 0.483 84 N N 1.550 120.229 118.700 -0.035 0.000 1.194 84 N HA -0.299 4.441 4.740 -0.001 0.000 0.131 84 N C 0.168 175.630 175.510 -0.080 0.000 0.688 84 N CA 1.971 54.989 53.050 -0.054 0.000 0.927 84 N CB -1.218 37.227 38.487 -0.071 0.000 1.224 84 N HN 0.730 nan 8.380 nan 0.000 0.529 85 C N 1.650 120.889 119.300 -0.102 0.000 2.625 85 C HA 0.427 4.887 4.460 -0.001 0.000 0.285 85 C C 1.032 175.996 174.990 -0.043 0.000 1.279 85 C CA -0.439 58.513 59.018 -0.109 0.000 1.698 85 C CB -1.680 25.999 27.740 -0.101 0.000 1.821 85 C HN 0.166 nan 8.230 nan 0.000 0.600 86 L N 0.898 122.085 121.223 -0.060 0.000 2.331 86 L HA 0.515 4.855 4.340 -0.001 0.000 0.275 86 L C -0.272 176.572 176.870 -0.044 0.000 1.022 86 L CA -0.671 54.147 54.840 -0.038 0.000 0.812 86 L CB 1.309 43.353 42.059 -0.026 0.000 1.257 86 L HN 0.022 nan 8.230 nan 0.000 0.435 87 L N 3.424 124.607 121.223 -0.067 0.000 2.265 87 L HA 0.362 4.702 4.340 -0.001 0.000 0.288 87 L C -0.108 176.692 176.870 -0.117 0.000 1.058 87 L CA 0.169 54.952 54.840 -0.095 0.000 0.809 87 L CB 0.786 42.767 42.059 -0.129 0.000 1.179 87 L HN 0.474 nan 8.230 nan 0.000 0.429 88 R N 5.559 125.983 120.500 -0.127 0.000 2.215 88 R HA 0.544 4.884 4.340 -0.001 0.000 0.336 88 R C -1.482 174.668 176.300 -0.250 0.000 0.996 88 R CA -0.479 55.505 56.100 -0.193 0.000 0.847 88 R CB 0.516 30.757 30.300 -0.099 0.000 1.127 88 R HN 0.713 nan 8.270 nan 0.000 0.465 89 L N 4.035 125.063 121.223 -0.325 0.000 2.313 89 L HA 0.440 4.780 4.340 -0.001 0.000 0.283 89 L C -0.322 176.403 176.870 -0.243 0.000 1.013 89 L CA -0.880 53.776 54.840 -0.306 0.000 0.816 89 L CB 1.824 43.665 42.059 -0.364 0.000 1.236 89 L HN 0.369 nan 8.230 nan 0.000 0.419 90 K N 2.977 123.272 120.400 -0.175 0.000 2.211 90 K HA 0.531 4.850 4.320 -0.001 0.000 0.275 90 K C -0.669 175.871 176.600 -0.101 0.000 1.024 90 K CA -0.498 55.717 56.287 -0.120 0.000 0.887 90 K CB 1.210 33.656 32.500 -0.090 0.000 1.084 90 K HN 0.381 nan 8.250 nan 0.000 0.463 91 V N 0.553 120.421 119.914 -0.078 0.000 3.093 91 V HA 0.444 4.563 4.120 -0.001 0.000 0.320 91 V C 0.536 176.622 176.094 -0.012 0.000 1.093 91 V CA -0.492 61.760 62.300 -0.079 0.000 1.016 91 V CB 1.745 33.458 31.823 -0.183 0.000 1.096 91 V HN 0.890 nan 8.190 nan 0.000 0.452 92 D N -0.336 120.055 120.400 -0.014 0.000 2.355 92 D HA 0.043 4.683 4.640 -0.001 0.000 0.218 92 D C 0.509 176.842 176.300 0.056 0.000 1.004 92 D CA 0.384 54.393 54.000 0.015 0.000 0.880 92 D CB 0.059 40.861 40.800 0.003 0.000 0.911 92 D HN 0.632 nan 8.370 nan 0.000 0.528 93 T N 0.172 114.790 114.554 0.107 0.000 2.848 93 T HA 0.424 4.774 4.350 -0.001 0.000 0.285 93 T C -0.475 174.438 174.700 0.356 0.000 0.995 93 T CA -0.816 61.405 62.100 0.201 0.000 0.970 93 T CB 1.807 70.819 68.868 0.239 0.000 0.976 93 T HN 0.165 nan 8.240 nan 0.000 0.441 94 S N 3.164 118.997 115.700 0.221 0.000 2.537 94 S HA 0.316 4.785 4.470 -0.001 0.000 0.275 94 S C 0.155 174.713 174.600 -0.070 0.000 1.272 94 S CA -0.821 57.459 58.200 0.134 0.000 1.050 94 S CB 0.478 63.698 63.200 0.033 0.000 0.961 94 S HN 0.585 nan 8.310 nan 0.000 0.496 95 N N 3.810 122.161 118.700 -0.580 0.000 2.434 95 N HA 0.151 4.890 4.740 -0.001 0.000 0.268 95 N C -1.341 173.833 175.510 -0.561 0.000 1.256 95 N CA -1.875 50.430 53.050 -1.242 0.000 0.914 95 N CB 0.792 38.153 38.487 -1.876 0.000 1.088 95 N HN 0.498 nan 8.380 nan 0.000 0.478 96 P HA -0.009 nan 4.420 nan 0.000 0.237 96 P C -0.051 177.135 177.300 -0.189 0.000 1.178 96 P CA 0.924 63.903 63.100 -0.200 0.000 0.766 96 P CB 0.338 31.972 31.700 -0.110 0.000 0.876 97 K N -0.680 119.560 120.400 -0.267 0.000 2.414 97 K HA 0.154 4.474 4.320 -0.001 0.000 0.204 97 K C 0.062 176.550 176.600 -0.186 0.000 1.026 97 K CA -0.031 56.144 56.287 -0.187 0.000 1.108 97 K CB 0.190 32.597 32.500 -0.155 0.000 0.855 97 K HN -0.036 nan 8.250 nan 0.000 0.517 98 T N 4.621 119.040 114.554 -0.225 0.000 2.792 98 T HA 0.045 4.395 4.350 -0.001 0.000 0.286 98 T C -1.929 172.748 174.700 -0.039 0.000 0.970 98 T CA -0.753 61.260 62.100 -0.145 0.000 1.187 98 T CB 0.293 69.082 68.868 -0.132 0.000 0.915 98 T HN 0.157 nan 8.240 nan 0.000 0.529 99 P HA 0.299 nan 4.420 nan 0.000 0.278 99 P C -0.235 177.126 177.300 0.103 0.000 1.266 99 P CA -0.938 62.171 63.100 0.014 0.000 0.807 99 P CB 0.854 32.539 31.700 -0.025 0.000 1.094 100 K N 0.915 121.317 120.400 0.003 0.000 2.484 100 K HA 0.076 4.396 4.320 -0.001 0.000 0.280 100 K C -0.761 175.838 176.600 -0.000 0.000 1.013 100 K CA 0.284 56.545 56.287 -0.044 0.000 1.029 100 K CB -0.328 32.101 32.500 -0.119 0.000 0.902 100 K HN 0.554 nan 8.250 nan 0.000 0.481 101 Y N 0.463 120.686 120.300 -0.129 0.000 2.581 101 Y HA 0.522 5.071 4.550 -0.001 0.000 0.337 101 Y C -1.557 174.252 175.900 -0.153 0.000 1.108 101 Y CA -1.256 56.759 58.100 -0.142 0.000 1.033 101 Y CB 1.278 39.751 38.460 0.023 0.000 1.318 101 Y HN 0.349 nan 8.280 nan 0.000 0.459 102 K N 2.021 122.389 120.400 -0.052 0.000 2.385 102 K HA 0.558 4.877 4.320 -0.001 0.000 0.248 102 K C -1.902 174.838 176.600 0.233 0.000 0.955 102 K CA -0.924 55.311 56.287 -0.087 0.000 0.816 102 K CB 1.986 34.449 32.500 -0.062 0.000 1.250 102 K HN 0.476 nan 8.250 nan 0.000 0.434 103 F N 2.199 122.244 119.950 0.158 0.000 2.390 103 F HA 0.226 4.753 4.527 -0.001 0.000 0.361 103 F C 0.300 176.141 175.800 0.068 0.000 1.124 103 F CA -1.212 56.871 58.000 0.138 0.000 1.149 103 F CB 0.922 39.969 39.000 0.078 0.000 1.160 103 F HN 0.115 nan 8.300 nan 0.000 0.501 104 V N 2.319 122.392 119.914 0.265 0.000 2.581 104 V HA 0.648 4.768 4.120 -0.001 0.000 0.303 104 V C -0.348 175.831 176.094 0.142 0.000 1.041 104 V CA -1.152 61.239 62.300 0.153 0.000 0.907 104 V CB 1.954 33.837 31.823 0.099 0.000 0.994 104 V HN 0.749 nan 8.190 nan 0.000 0.442 105 R N 4.377 124.950 120.500 0.121 0.000 2.204 105 R HA 0.604 4.944 4.340 -0.001 0.000 0.341 105 R C 0.039 176.468 176.300 0.215 0.000 1.035 105 R CA -0.600 55.601 56.100 0.168 0.000 0.887 105 R CB 0.718 31.050 30.300 0.054 0.000 1.114 105 R HN 0.950 nan 8.270 nan 0.000 0.473 106 I N 0.030 120.754 120.570 0.257 0.000 3.211 106 I HA 0.237 4.407 4.170 -0.001 0.000 0.297 106 I C -0.205 176.033 176.117 0.202 0.000 1.095 106 I CA -0.698 60.688 61.300 0.144 0.000 1.239 106 I CB 0.706 38.712 38.000 0.011 0.000 1.455 106 I HN 0.387 nan 8.210 nan 0.000 0.630 107 Q N 1.096 120.976 119.800 0.133 0.000 2.248 107 Q HA 0.514 4.854 4.340 -0.001 0.000 0.263 107 Q C -2.479 173.574 176.000 0.087 0.000 1.007 107 Q CA -2.035 53.853 55.803 0.143 0.000 0.877 107 Q CB 1.094 29.909 28.738 0.129 0.000 1.315 107 Q HN 0.424 nan 8.270 nan 0.000 0.454 108 P HA 0.016 nan 4.420 nan 0.000 0.262 108 P C 0.643 177.948 177.300 0.008 0.000 1.182 108 P CA 1.248 64.327 63.100 -0.035 0.000 0.761 108 P CB 0.300 31.920 31.700 -0.134 0.000 0.795 109 G N 1.683 110.477 108.800 -0.010 0.000 2.268 109 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.240 109 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.240 109 G C 0.131 175.058 174.900 0.044 0.000 1.010 109 G CA -0.338 44.764 45.100 0.004 0.000 0.618 109 G HN 0.573 nan 8.290 nan 0.000 0.516 110 Q N 1.476 121.321 119.800 0.074 0.000 2.340 110 Q HA 0.511 4.851 4.340 -0.001 0.000 0.249 110 Q C 0.626 176.699 176.000 0.122 0.000 0.957 110 Q CA 0.562 56.433 55.803 0.113 0.000 0.882 110 Q CB 1.001 29.809 28.738 0.116 0.000 1.235 110 Q HN 0.537 nan 8.270 nan 0.000 0.439 111 T N -0.965 113.661 114.554 0.121 0.000 2.943 111 T HA 0.753 5.102 4.350 -0.001 0.000 0.284 111 T C -0.485 174.333 174.700 0.197 0.000 1.015 111 T CA -0.704 61.420 62.100 0.041 0.000 1.042 111 T CB 0.663 69.499 68.868 -0.053 0.000 1.055 111 T HN 0.485 nan 8.240 nan 0.000 0.500 112 F N -1.988 117.893 119.950 -0.116 0.000 2.713 112 F HA 0.764 5.290 4.527 -0.000 0.000 0.311 112 F C -0.780 174.873 175.800 -0.246 0.000 1.141 112 F CA -1.374 56.547 58.000 -0.132 0.000 0.939 112 F CB 0.871 39.798 39.000 -0.122 0.000 1.325 112 F HN 0.563 nan 8.300 nan 0.000 0.453 113 S N 0.839 116.382 115.700 -0.261 0.000 2.586 113 S HA 0.734 5.204 4.470 -0.001 0.000 0.274 113 S C -0.761 173.513 174.600 -0.543 0.000 1.281 113 S CA -0.663 57.196 58.200 -0.570 0.000 1.035 113 S CB 1.658 64.375 63.200 -0.804 0.000 0.962 113 S HN 0.547 nan 8.310 nan 0.000 0.512 114 V N 3.298 122.894 119.914 -0.529 0.000 2.487 114 V HA 0.365 4.484 4.120 -0.001 0.000 0.298 114 V C -0.758 175.247 176.094 -0.149 0.000 1.028 114 V CA -0.733 61.366 62.300 -0.335 0.000 0.860 114 V CB 1.583 32.945 31.823 -0.767 0.000 0.991 114 V HN 0.689 nan 8.190 nan 0.000 0.427 115 L N 5.543 126.898 121.223 0.219 0.000 2.270 115 L HA 0.741 5.081 4.340 -0.001 0.000 0.286 115 L C 0.519 177.470 176.870 0.134 0.000 1.059 115 L CA 0.004 54.974 54.840 0.216 0.000 0.839 115 L CB 0.602 42.839 42.059 0.296 0.000 1.221 115 L HN 0.751 nan 8.230 nan 0.000 0.431 116 A N 4.705 127.596 122.820 0.119 0.000 2.320 116 A HA 0.403 4.722 4.320 -0.001 0.000 0.287 116 A C -0.163 177.463 177.584 0.070 0.000 1.181 116 A CA -0.434 51.664 52.037 0.102 0.000 0.831 116 A CB 0.383 19.532 19.000 0.248 0.000 1.102 116 A HN 0.838 nan 8.150 nan 0.000 0.513 117 c N 4.240 122.813 118.600 -0.045 0.000 2.303 117 c HA 0.732 5.302 4.570 -0.001 0.000 0.341 117 c C -0.945 173.048 174.090 -0.161 0.000 1.244 117 c CA -0.308 56.003 56.329 -0.030 0.000 1.765 117 c CB -1.690 40.812 42.510 -0.013 0.000 2.379 117 c HN 0.680 nan 8.230 nan 0.000 0.530 118 Y N 3.965 124.311 120.300 0.075 0.000 2.545 118 Y HA 0.373 4.922 4.550 -0.000 0.000 0.348 118 Y C 0.788 176.719 175.900 0.051 0.000 1.002 118 Y CA -0.427 57.711 58.100 0.064 0.000 1.039 118 Y CB 1.115 39.613 38.460 0.064 0.000 1.271 118 Y HN 0.827 nan 8.280 nan 0.000 0.467 119 N N 0.892 119.737 118.700 0.241 0.000 2.693 119 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 119 N C 0.638 176.206 175.510 0.096 0.000 1.119 119 N CA 1.596 54.730 53.050 0.139 0.000 0.717 119 N CB -1.027 37.529 38.487 0.115 0.000 1.071 119 N HN 1.192 nan 8.380 nan 0.000 0.555 120 G N -2.103 106.748 108.800 0.085 0.000 2.132 120 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.228 120 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.228 120 G C -0.046 174.886 174.900 0.054 0.000 1.000 120 G CA 0.618 45.752 45.100 0.056 0.000 0.693 120 G HN 1.470 nan 8.290 nan 0.000 0.515 121 S N -2.189 113.554 115.700 0.072 0.000 2.611 121 S HA 0.740 5.210 4.470 -0.001 0.000 0.268 121 S C -3.506 171.147 174.600 0.089 0.000 1.156 121 S CA -1.287 56.954 58.200 0.070 0.000 0.817 121 S CB 2.244 65.484 63.200 0.067 0.000 1.122 121 S HN 0.081 nan 8.310 nan 0.000 0.466 122 P HA 0.327 nan 4.420 nan 0.000 0.262 122 P C -0.097 177.278 177.300 0.125 0.000 1.199 122 P CA 0.265 63.427 63.100 0.103 0.000 0.763 122 P CB 0.928 32.681 31.700 0.089 0.000 0.790 123 S N 1.632 117.434 115.700 0.171 0.000 2.727 123 S HA 0.416 4.885 4.470 -0.001 0.000 0.249 123 S C 0.468 175.184 174.600 0.194 0.000 1.079 123 S CA 0.382 58.697 58.200 0.192 0.000 0.912 123 S CB 0.311 63.677 63.200 0.277 0.000 0.861 123 S HN 0.574 nan 8.310 nan 0.000 0.484 124 G N 0.291 109.232 108.800 0.236 0.000 2.704 124 G HA2 0.594 4.553 3.960 -0.001 0.000 0.293 124 G HA3 0.594 4.553 3.960 -0.001 0.000 0.293 124 G C -2.102 172.928 174.900 0.217 0.000 1.421 124 G CA -0.351 44.888 45.100 0.231 0.000 0.870 124 G HN 0.351 nan 8.290 nan 0.000 0.492 125 V N 1.222 121.252 119.914 0.193 0.000 2.686 125 V HA 0.896 5.016 4.120 -0.001 0.000 0.306 125 V C -1.519 174.664 176.094 0.148 0.000 1.065 125 V CA -0.789 61.585 62.300 0.125 0.000 0.894 125 V CB 1.268 33.172 31.823 0.136 0.000 1.004 125 V HN 1.307 nan 8.190 nan 0.000 0.424 126 Y N 2.962 123.258 120.300 -0.007 0.000 2.638 126 Y HA 0.820 5.369 4.550 -0.001 0.000 0.335 126 Y C -0.930 174.860 175.900 -0.183 0.000 1.155 126 Y CA -1.255 56.792 58.100 -0.087 0.000 1.046 126 Y CB 1.569 39.977 38.460 -0.087 0.000 1.303 126 Y HN 0.627 nan 8.280 nan 0.000 0.460 127 Q N 1.736 121.516 119.800 -0.032 0.000 2.245 127 Q HA 0.760 5.099 4.340 -0.001 0.000 0.256 127 Q C -0.867 174.999 176.000 -0.223 0.000 0.942 127 Q CA -0.249 55.414 55.803 -0.234 0.000 0.896 127 Q CB 1.616 30.193 28.738 -0.269 0.000 1.272 127 Q HN 1.080 nan 8.270 nan 0.000 0.442 128 C N 0.514 119.538 119.300 -0.461 0.000 3.332 128 C HA 1.039 5.499 4.460 -0.001 0.000 0.329 128 C C -1.031 173.605 174.990 -0.591 0.000 1.434 128 C CA -0.588 58.137 59.018 -0.489 0.000 1.314 128 C CB 0.938 28.407 27.740 -0.452 0.000 1.664 128 C HN 0.988 nan 8.230 nan 0.000 0.457 129 A N 1.262 123.830 122.820 -0.419 0.000 2.365 129 A HA 0.771 5.090 4.320 -0.001 0.000 0.318 129 A C -0.498 176.985 177.584 -0.168 0.000 1.091 129 A CA -0.446 51.437 52.037 -0.256 0.000 0.763 129 A CB 1.165 20.055 19.000 -0.183 0.000 1.248 129 A HN 1.489 nan 8.150 nan 0.000 0.442 130 M N 3.109 122.710 119.600 0.002 0.000 2.227 130 M HA 0.262 4.742 4.480 -0.001 0.000 0.349 130 M C 0.264 176.534 176.300 -0.050 0.000 1.443 130 M CA 0.106 55.415 55.300 0.015 0.000 1.110 130 M CB 0.192 32.793 32.600 0.002 0.000 1.773 130 M HN 0.620 nan 8.290 nan 0.000 0.463 131 R N 5.510 125.979 120.500 -0.052 0.000 2.641 131 R HA 0.209 4.549 4.340 -0.001 0.000 0.269 131 R C -1.877 174.354 176.300 -0.115 0.000 1.074 131 R CA -2.070 53.990 56.100 -0.067 0.000 1.133 131 R CB -0.691 29.591 30.300 -0.031 0.000 1.029 131 R HN 0.486 nan 8.270 nan 0.000 0.488 132 P HA -0.128 nan 4.420 nan 0.000 0.220 132 P C 0.463 177.630 177.300 -0.222 0.000 1.144 132 P CA 1.274 64.278 63.100 -0.160 0.000 0.800 132 P CB 0.155 31.811 31.700 -0.074 0.000 0.772 133 N N -1.848 116.809 118.700 -0.071 0.000 2.251 133 N HA -0.070 4.670 4.740 -0.001 0.000 0.217 133 N C -0.080 175.628 175.510 0.329 0.000 1.124 133 N CA -0.370 52.758 53.050 0.130 0.000 0.843 133 N CB -1.211 37.374 38.487 0.163 0.000 1.024 133 N HN 0.235 nan 8.380 nan 0.000 0.501 134 H N -1.446 117.747 119.070 0.204 0.000 2.936 134 H HA -0.146 4.410 4.556 -0.001 0.000 0.276 134 H C -0.327 175.216 175.328 0.358 0.000 1.216 134 H CA 1.196 57.415 56.048 0.284 0.000 1.132 134 H CB -2.482 27.483 29.762 0.338 0.000 1.303 134 H HN 0.634 nan 8.280 nan 0.000 0.370 135 T N -1.656 113.078 114.554 0.299 0.000 2.919 135 T HA 0.765 5.115 4.350 -0.001 0.000 0.282 135 T C 0.315 175.078 174.700 0.105 0.000 1.020 135 T CA -1.005 61.226 62.100 0.218 0.000 0.994 135 T CB 2.786 71.746 68.868 0.152 0.000 1.180 135 T HN 0.136 nan 8.240 nan 0.000 0.566 136 I N 0.835 121.454 120.570 0.082 0.000 2.569 136 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 136 I C -0.365 175.689 176.117 -0.105 0.000 1.088 136 I CA -0.888 60.393 61.300 -0.031 0.000 1.047 136 I CB 2.242 40.228 38.000 -0.023 0.000 1.237 136 I HN 0.791 nan 8.210 nan 0.000 0.421 137 K N 4.673 124.966 120.400 -0.178 0.000 2.231 137 K HA 0.523 4.842 4.320 -0.001 0.000 0.255 137 K C 0.413 176.801 176.600 -0.353 0.000 1.108 137 K CA -0.182 55.956 56.287 -0.249 0.000 0.997 137 K CB 1.193 33.581 32.500 -0.186 0.000 1.549 137 K HN 0.827 nan 8.250 nan 0.000 0.419 143 G N 0.389 109.290 108.800 0.168 0.000 5.302 143 G HA2 0.203 4.162 3.960 -0.001 0.000 0.223 143 G HA3 0.203 4.162 3.960 -0.001 0.000 0.223 143 G C -0.998 173.996 174.900 0.156 0.000 0.832 143 G CA -0.106 45.085 45.100 0.152 0.000 0.714 143 G HN 0.349 nan 8.290 nan 0.000 0.444 144 S N 0.376 116.132 115.700 0.094 0.000 2.516 144 S HA 0.197 4.667 4.470 -0.001 0.000 0.282 144 S C 1.343 175.921 174.600 -0.037 0.000 1.286 144 S CA -0.099 58.044 58.200 -0.094 0.000 1.066 144 S CB 0.700 63.837 63.200 -0.105 0.000 0.884 144 S HN 0.690 nan 8.310 nan 0.000 0.491 145 c N 1.160 119.716 118.600 -0.074 0.000 2.884 145 c HA 0.695 5.264 4.570 -0.001 0.000 0.287 145 c C 1.248 175.332 174.090 -0.009 0.000 1.310 145 c CA -0.398 55.922 56.329 -0.015 0.000 1.725 145 c CB -1.753 40.756 42.510 -0.001 0.000 2.060 145 c HN 1.167 nan 8.230 nan 0.000 0.618 146 G N 1.171 109.964 108.800 -0.012 0.000 2.526 146 G HA2 0.355 4.314 3.960 -0.001 0.000 0.250 146 G HA3 0.355 4.314 3.960 -0.001 0.000 0.250 146 G C -0.528 174.390 174.900 0.030 0.000 1.289 146 G CA 0.127 45.275 45.100 0.080 0.000 0.947 146 G HN 2.036 nan 8.290 nan 0.000 0.517 147 S N -2.597 113.168 115.700 0.107 0.000 2.586 147 S HA 0.667 5.136 4.470 -0.001 0.000 0.277 147 S C -1.257 173.460 174.600 0.194 0.000 1.131 147 S CA -0.026 58.259 58.200 0.141 0.000 0.848 147 S CB 1.724 65.024 63.200 0.167 0.000 1.091 147 S HN 1.968 nan 8.310 nan 0.000 0.453 148 V N 1.409 121.460 119.914 0.228 0.000 2.495 148 V HA 0.825 4.945 4.120 -0.001 0.000 0.298 148 V C 0.828 177.209 176.094 0.479 0.000 1.031 148 V CA 0.033 62.504 62.300 0.285 0.000 0.871 148 V CB 1.658 33.602 31.823 0.202 0.000 0.988 148 V HN 1.267 nan 8.190 nan 0.000 0.432 149 G N 3.774 112.893 108.800 0.532 0.000 2.356 149 G HA2 0.783 4.743 3.960 -0.001 0.000 0.322 149 G HA3 0.783 4.743 3.960 -0.001 0.000 0.322 149 G C -1.152 174.062 174.900 0.523 0.000 1.125 149 G CA -0.352 45.084 45.100 0.560 0.000 0.885 149 G HN 0.823 nan 8.290 nan 0.000 0.467 150 F N -0.245 119.895 119.950 0.317 0.000 2.693 150 F HA 0.615 5.141 4.527 -0.001 0.000 0.309 150 F C -1.200 174.674 175.800 0.122 0.000 1.129 150 F CA -1.605 56.480 58.000 0.141 0.000 0.948 150 F CB 1.305 40.326 39.000 0.035 0.000 1.315 150 F HN 0.324 nan 8.300 nan 0.000 0.447 151 N N 1.439 120.182 118.700 0.071 0.000 2.328 151 N HA 0.598 5.338 4.740 -0.001 0.000 0.299 151 N C -1.514 173.751 175.510 -0.408 0.000 1.179 151 N CA -0.568 52.357 53.050 -0.210 0.000 0.793 151 N CB 2.931 41.366 38.487 -0.087 0.000 1.366 151 N HN 0.678 nan 8.380 nan 0.000 0.493 152 I N 1.165 121.046 120.570 -1.149 0.000 2.330 152 I HA 0.169 4.338 4.170 -0.001 0.000 0.286 152 I C -0.491 175.319 176.117 -0.512 0.000 1.025 152 I CA -0.426 60.446 61.300 -0.713 0.000 1.197 152 I CB 0.830 38.474 38.000 -0.594 0.000 1.358 152 I HN 0.121 nan 8.210 nan 0.000 0.467 153 D N 7.798 128.051 120.400 -0.246 0.000 2.485 153 D HA 0.126 4.766 4.640 -0.001 0.000 0.221 153 D C 0.290 176.614 176.300 0.040 0.000 1.112 153 D CA -0.113 53.837 54.000 -0.083 0.000 0.911 153 D CB 0.951 41.714 40.800 -0.062 0.000 1.019 153 D HN 0.526 nan 8.370 nan 0.000 0.516 154 Y N 3.052 123.314 120.300 -0.064 0.000 2.852 154 Y HA -0.439 4.111 4.550 -0.001 0.000 0.469 154 Y C 0.798 176.669 175.900 -0.049 0.000 1.168 154 Y CA 2.299 60.378 58.100 -0.034 0.000 2.632 154 Y CB -1.083 37.361 38.460 -0.026 0.000 1.196 154 Y HN 0.391 nan 8.280 nan 0.000 0.624 155 D N 1.185 121.117 120.400 -0.781 0.000 2.339 155 D HA 0.192 4.831 4.640 -0.001 0.000 0.217 155 D C 0.579 176.674 176.300 -0.341 0.000 1.050 155 D CA 0.813 54.399 54.000 -0.690 0.000 0.856 155 D CB -0.692 39.532 40.800 -0.961 0.000 0.922 155 D HN 0.570 nan 8.370 nan 0.000 0.518 156 C N 0.836 119.990 119.300 -0.244 0.000 2.498 156 C HA 0.634 5.093 4.460 -0.001 0.000 0.316 156 C C -0.350 174.519 174.990 -0.202 0.000 1.209 156 C CA -0.596 58.310 59.018 -0.187 0.000 1.518 156 C CB 1.056 28.711 27.740 -0.143 0.000 2.147 156 C HN 0.045 nan 8.230 nan 0.000 0.483 157 V N 6.097 125.870 119.914 -0.234 0.000 2.432 157 V HA 0.302 4.422 4.120 -0.001 0.000 0.271 157 V C 0.557 176.433 176.094 -0.365 0.000 1.046 157 V CA 0.312 62.384 62.300 -0.379 0.000 0.945 157 V CB 1.308 32.751 31.823 -0.633 0.000 0.992 157 V HN 0.953 nan 8.190 nan 0.000 0.471 158 S N 5.995 121.540 115.700 -0.258 0.000 2.415 158 S HA 0.510 4.980 4.470 -0.001 0.000 0.313 158 S C -0.370 174.214 174.600 -0.025 0.000 1.067 158 S CA -0.346 57.798 58.200 -0.094 0.000 1.099 158 S CB -0.206 62.972 63.200 -0.037 0.000 0.991 158 S HN 0.446 nan 8.310 nan 0.000 0.491 159 F N 2.067 122.169 119.950 0.254 0.000 2.467 159 F HA 0.198 4.725 4.527 -0.001 0.000 0.362 159 F C 1.567 177.447 175.800 0.134 0.000 1.090 159 F CA -0.990 57.148 58.000 0.230 0.000 1.202 159 F CB 0.319 39.477 39.000 0.263 0.000 1.113 159 F HN 0.699 nan 8.300 nan 0.000 0.541 160 C N 1.845 121.287 119.300 0.237 0.000 3.580 160 C HA 0.440 4.900 4.460 -0.001 0.000 0.337 160 C C -0.409 174.633 174.990 0.088 0.000 1.412 160 C CA -0.685 58.384 59.018 0.086 0.000 1.797 160 C CB -1.098 26.596 27.740 -0.076 0.000 2.470 160 C HN 0.708 nan 8.230 nan 0.000 0.691 161 Y N 0.940 121.184 120.300 -0.094 0.000 2.519 161 Y HA 0.662 5.212 4.550 -0.001 0.000 0.336 161 Y C -1.195 174.720 175.900 0.026 0.000 1.089 161 Y CA -1.016 57.038 58.100 -0.078 0.000 1.025 161 Y CB 1.544 39.775 38.460 -0.381 0.000 1.318 161 Y HN 0.282 nan 8.280 nan 0.000 0.452 162 M N 5.767 125.018 119.600 -0.581 0.000 2.267 162 M HA 0.338 4.817 4.480 -0.001 0.000 0.289 162 M C -1.836 174.042 176.300 -0.704 0.000 1.043 162 M CA -0.801 54.229 55.300 -0.450 0.000 0.928 162 M CB 1.198 33.621 32.600 -0.294 0.000 1.613 162 M HN 0.965 nan 8.290 nan 0.000 0.450 163 H N 3.198 122.019 119.070 -0.415 0.000 2.764 163 H HA 0.216 4.771 4.556 -0.001 0.000 0.341 163 H C -0.248 175.038 175.328 -0.069 0.000 1.072 163 H CA 1.165 57.146 56.048 -0.111 0.000 1.444 163 H CB 0.609 30.493 29.762 0.203 0.000 1.458 163 H HN 0.721 nan 8.280 nan 0.000 0.572 164 H N 3.379 122.065 119.070 -0.640 0.000 2.408 164 H HA 0.219 4.775 4.556 -0.001 0.000 0.271 164 H C -0.060 175.048 175.328 -0.367 0.000 0.957 164 H CA 0.239 56.107 56.048 -0.301 0.000 1.170 164 H CB 0.806 30.533 29.762 -0.058 0.000 1.458 164 H HN 0.459 nan 8.280 nan 0.000 0.491 165 M N 0.853 120.248 119.600 -0.341 0.000 2.484 165 M HA 0.220 4.700 4.480 -0.001 0.000 0.289 165 M C -1.003 175.243 176.300 -0.089 0.000 1.206 165 M CA -0.457 54.747 55.300 -0.160 0.000 0.892 165 M CB 3.761 36.354 32.600 -0.011 0.000 1.712 165 M HN -0.009 nan 8.290 nan 0.000 0.462 166 E N 2.738 122.895 120.200 -0.072 0.000 2.174 166 E HA 0.527 4.877 4.350 -0.001 0.000 0.282 166 E C -1.435 175.141 176.600 -0.040 0.000 0.992 166 E CA -0.480 55.879 56.400 -0.069 0.000 0.803 166 E CB 1.076 30.722 29.700 -0.091 0.000 1.090 166 E HN 0.569 nan 8.360 nan 0.000 0.396 167 L N 5.746 126.952 121.223 -0.029 0.000 2.418 167 L HA 0.236 4.576 4.340 -0.001 0.000 0.265 167 L C -1.542 175.328 176.870 0.000 0.000 1.143 167 L CA -1.937 52.878 54.840 -0.042 0.000 0.809 167 L CB 0.451 42.455 42.059 -0.093 0.000 1.124 167 L HN 0.543 nan 8.230 nan 0.000 0.456 168 P HA -0.156 nan 4.420 nan 0.000 0.225 168 P C 1.037 178.352 177.300 0.025 0.000 1.141 168 P CA 1.105 64.214 63.100 0.015 0.000 0.774 168 P CB -0.041 31.668 31.700 0.015 0.000 0.760 169 T N -6.951 107.621 114.554 0.031 0.000 3.069 169 T HA 0.403 4.753 4.350 -0.001 0.000 0.252 169 T C 1.523 176.252 174.700 0.049 0.000 1.053 169 T CA 0.414 62.536 62.100 0.037 0.000 0.964 169 T CB -0.142 68.750 68.868 0.040 0.000 1.005 169 T HN 0.188 nan 8.240 nan 0.000 0.532 170 G N 1.313 110.154 108.800 0.068 0.000 2.175 170 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 170 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 170 G C 0.149 175.168 174.900 0.198 0.000 0.982 170 G CA 0.015 45.182 45.100 0.113 0.000 0.641 170 G HN 1.401 nan 8.290 nan 0.000 0.527 171 V N -1.469 118.538 119.914 0.154 0.000 2.785 171 V HA 0.744 4.864 4.120 -0.001 0.000 0.300 171 V C 0.420 176.701 176.094 0.311 0.000 1.062 171 V CA -1.074 61.336 62.300 0.183 0.000 1.029 171 V CB 1.035 32.903 31.823 0.075 0.000 1.024 171 V HN 0.340 nan 8.190 nan 0.000 0.477 172 H N 1.966 121.093 119.070 0.096 0.000 2.479 172 H HA 0.789 5.345 4.556 -0.001 0.000 0.335 172 H C -0.040 175.411 175.328 0.206 0.000 1.142 172 H CA -0.304 55.884 56.048 0.233 0.000 1.234 172 H CB 2.064 32.049 29.762 0.371 0.000 1.503 172 H HN 1.077 nan 8.280 nan 0.000 0.510 173 A N 1.673 124.687 122.820 0.323 0.000 2.435 173 A HA 0.763 5.083 4.320 -0.001 0.000 0.304 173 A C -0.277 177.564 177.584 0.429 0.000 1.064 173 A CA -0.065 52.175 52.037 0.338 0.000 0.727 173 A CB 2.007 21.021 19.000 0.024 0.000 1.284 173 A HN 0.834 nan 8.150 nan 0.000 0.415 174 G N -0.606 108.443 108.800 0.415 0.000 2.706 174 G HA2 0.741 4.700 3.960 -0.001 0.000 0.307 174 G HA3 0.741 4.700 3.960 -0.001 0.000 0.307 174 G C -0.459 174.159 174.900 -0.470 0.000 1.307 174 G CA 0.314 45.291 45.100 -0.205 0.000 0.790 174 G HN 1.494 nan 8.290 nan 0.000 0.503 175 T N -1.690 112.450 114.554 -0.690 0.000 2.940 175 T HA 0.644 4.994 4.350 -0.001 0.000 0.288 175 T C -0.227 174.329 174.700 -0.239 0.000 1.045 175 T CA -0.115 61.625 62.100 -0.601 0.000 1.018 175 T CB 1.811 70.194 68.868 -0.808 0.000 1.151 175 T HN 0.739 nan 8.240 nan 0.000 0.529 176 D N 0.450 120.637 120.400 -0.355 0.000 2.414 176 D HA 0.107 4.747 4.640 -0.001 0.000 0.259 176 D C 1.073 177.160 176.300 -0.354 0.000 1.269 176 D CA -0.937 52.941 54.000 -0.204 0.000 1.028 176 D CB 0.139 40.778 40.800 -0.268 0.000 1.093 176 D HN 0.267 nan 8.370 nan 0.000 0.545 177 L N -0.403 120.528 121.223 -0.488 0.000 2.599 177 L HA 0.060 4.399 4.340 -0.001 0.000 0.230 177 L C 1.397 177.691 176.870 -0.961 0.000 1.141 177 L CA 0.919 55.193 54.840 -0.944 0.000 0.877 177 L CB -1.137 39.952 42.059 -1.616 0.000 1.009 177 L HN 0.496 nan 8.230 nan 0.000 0.447 178 E N -0.474 119.415 120.200 -0.518 0.000 2.474 178 E HA 0.127 4.476 4.350 -0.001 0.000 0.194 178 E C 1.284 177.744 176.600 -0.233 0.000 1.041 178 E CA 0.537 56.766 56.400 -0.285 0.000 0.874 178 E CB 0.378 29.997 29.700 -0.135 0.000 0.914 178 E HN 0.465 nan 8.360 nan 0.000 0.498 179 G N 2.105 110.728 108.800 -0.295 0.000 2.144 179 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 179 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 179 G C -0.074 174.658 174.900 -0.280 0.000 0.988 179 G CA -0.218 44.727 45.100 -0.257 0.000 0.659 179 G HN 0.102 nan 8.290 nan 0.000 0.522 180 K N 0.118 120.338 120.400 -0.299 0.000 2.240 180 K HA 0.579 4.898 4.320 -0.001 0.000 0.271 180 K C -0.004 176.398 176.600 -0.329 0.000 1.018 180 K CA -0.842 55.300 56.287 -0.241 0.000 0.874 180 K CB 0.936 33.317 32.500 -0.198 0.000 1.098 180 K HN 0.070 nan 8.250 nan 0.000 0.458 181 F N 2.155 121.952 119.950 -0.255 0.000 2.602 181 F HA -0.021 4.506 4.527 -0.001 0.000 0.367 181 F C 0.457 176.157 175.800 -0.167 0.000 1.126 181 F CA 0.411 58.307 58.000 -0.174 0.000 1.321 181 F CB 0.287 39.247 39.000 -0.066 0.000 1.094 181 F HN 0.396 nan 8.300 nan 0.000 0.594 182 Y N 2.225 122.684 120.300 0.265 0.000 2.377 182 Y HA 0.423 4.973 4.550 -0.000 0.000 0.330 182 Y C 0.903 176.994 175.900 0.318 0.000 1.108 182 Y CA 0.434 58.704 58.100 0.284 0.000 1.308 182 Y CB 0.379 39.052 38.460 0.355 0.000 1.216 182 Y HN 0.871 nan 8.280 nan 0.000 0.518 183 G N 4.011 112.871 108.800 0.100 0.000 2.693 183 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.226 183 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.226 183 G C -2.173 172.527 174.900 -0.332 0.000 1.354 183 G CA -0.534 44.383 45.100 -0.304 0.000 0.873 183 G HN 0.553 nan 8.290 nan 0.000 0.562 184 P HA 0.308 nan 4.420 nan 0.000 0.255 184 P C 0.017 176.999 177.300 -0.529 0.000 1.357 184 P CA 0.067 62.847 63.100 -0.535 0.000 0.839 184 P CB -0.189 31.197 31.700 -0.523 0.000 1.356 185 F N 1.052 120.901 119.950 -0.169 0.000 2.371 185 F HA 0.316 4.843 4.527 -0.001 0.000 0.329 185 F C 1.218 176.513 175.800 -0.841 0.000 1.107 185 F CA -0.970 56.797 58.000 -0.388 0.000 1.137 185 F CB 0.703 39.528 39.000 -0.292 0.000 1.214 185 F HN -0.240 nan 8.300 nan 0.000 0.536 186 V N -1.537 118.037 119.914 -0.565 0.000 3.001 186 V HA 0.541 4.661 4.120 -0.001 0.000 0.314 186 V C -0.949 174.829 176.094 -0.526 0.000 1.099 186 V CA -1.209 60.711 62.300 -0.633 0.000 0.989 186 V CB 1.932 33.627 31.823 -0.213 0.000 1.040 186 V HN 0.683 nan 8.190 nan 0.000 0.434 187 D N 1.656 121.937 120.400 -0.198 0.000 2.619 187 D HA 0.323 4.962 4.640 -0.001 0.000 0.224 187 D C 0.013 176.427 176.300 0.189 0.000 1.133 187 D CA 0.081 54.170 54.000 0.148 0.000 1.017 187 D CB -0.012 41.048 40.800 0.434 0.000 1.077 187 D HN 0.783 nan 8.370 nan 0.000 0.503 188 R N 0.862 121.397 120.500 0.058 0.000 2.535 188 R HA 0.166 4.506 4.340 -0.001 0.000 0.274 188 R C -1.213 175.086 176.300 -0.002 0.000 1.090 188 R CA -0.743 55.385 56.100 0.046 0.000 0.930 188 R CB 1.227 31.552 30.300 0.040 0.000 1.223 188 R HN -0.046 nan 8.270 nan 0.000 0.441 189 Q N 2.826 122.618 119.800 -0.013 0.000 2.837 189 Q HA 0.177 4.516 4.340 -0.001 0.000 0.235 189 Q C -0.998 174.994 176.000 -0.013 0.000 1.348 189 Q CA 0.315 56.103 55.803 -0.024 0.000 0.990 189 Q CB 0.179 28.897 28.738 -0.034 0.000 1.570 189 Q HN 0.680 nan 8.270 nan 0.000 0.575 190 T N -2.775 111.776 114.554 -0.006 0.000 2.742 190 T HA 0.728 5.078 4.350 -0.001 0.000 0.282 190 T C 0.058 174.766 174.700 0.013 0.000 1.025 190 T CA -0.556 61.545 62.100 0.002 0.000 1.020 190 T CB 0.935 69.805 68.868 0.003 0.000 1.317 190 T HN 0.199 nan 8.240 nan 0.000 0.538 191 A N 0.913 123.744 122.820 0.018 0.000 2.958 191 A HA 0.253 4.572 4.320 -0.001 0.000 0.247 191 A C 0.518 178.132 177.584 0.050 0.000 1.679 191 A CA -0.404 51.650 52.037 0.028 0.000 1.345 191 A CB -1.277 17.736 19.000 0.021 0.000 1.013 191 A HN 0.636 nan 8.150 nan 0.000 0.641 192 Q N 1.098 120.941 119.800 0.073 0.000 2.324 192 Q HA 0.418 4.758 4.340 -0.001 0.000 0.257 192 Q C 0.197 176.311 176.000 0.190 0.000 1.080 192 Q CA -0.107 55.784 55.803 0.147 0.000 0.907 192 Q CB 0.830 29.706 28.738 0.230 0.000 1.274 192 Q HN 0.610 nan 8.270 nan 0.000 0.434 193 A N 2.320 125.240 122.820 0.167 0.000 2.331 193 A HA 0.644 4.963 4.320 -0.001 0.000 0.283 193 A C 0.012 177.762 177.584 0.277 0.000 1.142 193 A CA -0.449 51.690 52.037 0.170 0.000 0.812 193 A CB 0.703 19.762 19.000 0.099 0.000 1.074 193 A HN 0.776 nan 8.150 nan 0.000 0.497 194 A N 1.845 124.848 122.820 0.305 0.000 2.351 194 A HA 0.584 4.904 4.320 -0.001 0.000 0.257 194 A C 0.973 178.684 177.584 0.211 0.000 1.087 194 A CA 0.201 52.476 52.037 0.397 0.000 0.798 194 A CB -0.134 19.069 19.000 0.338 0.000 1.033 194 A HN 1.736 nan 8.150 nan 0.000 0.488 195 G N -0.151 108.761 108.800 0.187 0.000 2.614 195 G HA2 0.388 4.348 3.960 -0.001 0.000 0.239 195 G HA3 0.388 4.348 3.960 -0.001 0.000 0.239 195 G C 0.452 175.417 174.900 0.109 0.000 1.240 195 G CA 0.505 45.676 45.100 0.118 0.000 0.842 195 G HN 0.972 nan 8.290 nan 0.000 0.584 196 T N 0.256 114.855 114.554 0.075 0.000 2.829 196 T HA 0.129 4.479 4.350 -0.001 0.000 0.293 196 T C 0.232 174.963 174.700 0.053 0.000 0.970 196 T CA -0.219 61.916 62.100 0.058 0.000 1.168 196 T CB 0.174 69.067 68.868 0.042 0.000 0.911 196 T HN 0.489 nan 8.240 nan 0.000 0.535 197 D N 2.820 123.246 120.400 0.043 0.000 2.344 197 D HA 0.431 5.071 4.640 -0.001 0.000 0.244 197 D C 0.247 176.544 176.300 -0.005 0.000 1.134 197 D CA 0.100 54.112 54.000 0.020 0.000 0.930 197 D CB 1.021 41.826 40.800 0.008 0.000 1.175 197 D HN 0.730 nan 8.370 nan 0.000 0.437 198 T N -1.663 112.870 114.554 -0.036 0.000 2.901 198 T HA 0.545 4.895 4.350 -0.001 0.000 0.293 198 T C -0.332 174.268 174.700 -0.166 0.000 1.084 198 T CA -0.953 61.105 62.100 -0.070 0.000 1.008 198 T CB 1.215 70.064 68.868 -0.031 0.000 1.170 198 T HN 0.184 nan 8.240 nan 0.000 0.509 199 T N 2.066 116.423 114.554 -0.328 0.000 2.869 199 T HA 0.395 4.744 4.350 -0.001 0.000 0.295 199 T C 0.470 174.912 174.700 -0.430 0.000 0.987 199 T CA -0.445 61.332 62.100 -0.539 0.000 1.109 199 T CB -0.068 68.085 68.868 -1.191 0.000 0.932 199 T HN 0.534 nan 8.240 nan 0.000 0.518 200 I N 3.819 124.220 120.570 -0.282 0.000 2.372 200 I HA 0.048 4.217 4.170 -0.001 0.000 0.298 200 I C 1.759 177.806 176.117 -0.117 0.000 1.137 200 I CA -0.243 60.959 61.300 -0.163 0.000 1.314 200 I CB -0.120 37.812 38.000 -0.114 0.000 1.444 200 I HN 0.723 nan 8.210 nan 0.000 0.541 201 T N 4.924 119.455 114.554 -0.037 0.000 2.635 201 T HA -0.240 4.110 4.350 -0.001 0.000 0.267 201 T C 1.858 176.597 174.700 0.064 0.000 1.040 201 T CA 1.566 63.758 62.100 0.153 0.000 1.156 201 T CB -0.168 68.886 68.868 0.310 0.000 0.863 201 T HN 0.590 nan 8.240 nan 0.000 0.430 202 L N 1.999 123.173 121.223 -0.082 0.000 2.043 202 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 202 L C 1.836 178.715 176.870 0.015 0.000 1.075 202 L CA 1.824 56.609 54.840 -0.092 0.000 0.752 202 L CB -0.822 41.083 42.059 -0.257 0.000 0.891 202 L HN 0.107 nan 8.230 nan 0.000 0.432 203 N N -0.745 117.968 118.700 0.023 0.000 2.216 203 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 203 N C 1.863 177.460 175.510 0.146 0.000 1.017 203 N CA 1.554 54.658 53.050 0.090 0.000 0.861 203 N CB -0.477 38.041 38.487 0.051 0.000 0.986 203 N HN 0.312 nan 8.380 nan 0.000 0.428 204 V N 1.473 121.454 119.914 0.112 0.000 2.358 204 V HA -0.129 3.991 4.120 -0.001 0.000 0.246 204 V C 2.313 178.526 176.094 0.198 0.000 1.047 204 V CA 1.092 63.492 62.300 0.168 0.000 1.035 204 V CB -0.518 31.424 31.823 0.197 0.000 0.658 204 V HN 0.213 nan 8.190 nan 0.000 0.452 205 L N 0.192 121.494 121.223 0.131 0.000 2.083 205 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 205 L C 2.722 179.689 176.870 0.162 0.000 1.083 205 L CA 1.586 56.470 54.840 0.074 0.000 0.752 205 L CB -0.808 41.288 42.059 0.061 0.000 0.899 205 L HN 0.361 nan 8.230 nan 0.000 0.433 206 A N -0.706 122.236 122.820 0.204 0.000 1.902 206 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 206 A C 2.021 179.702 177.584 0.160 0.000 1.181 206 A CA 1.547 53.710 52.037 0.209 0.000 0.623 206 A CB -0.985 18.102 19.000 0.145 0.000 0.818 206 A HN 0.647 nan 8.150 nan 0.000 0.443 207 W N 0.416 121.680 121.300 -0.060 0.000 2.436 207 W HA -0.008 4.652 4.660 -0.001 0.000 0.284 207 W C 1.599 177.941 176.519 -0.295 0.000 1.225 207 W CA 1.317 58.527 57.345 -0.225 0.000 1.271 207 W CB -0.147 29.249 29.460 -0.107 0.000 1.114 207 W HN 0.230 nan 8.180 nan 0.000 0.559 208 L N -0.493 120.619 121.223 -0.185 0.000 2.046 208 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 208 L C 2.276 178.945 176.870 -0.335 0.000 1.077 208 L CA 1.270 55.834 54.840 -0.460 0.000 0.747 208 L CB -1.055 40.772 42.059 -0.386 0.000 0.896 208 L HN -0.022 nan 8.230 nan 0.000 0.432 209 Y N -0.115 120.071 120.300 -0.190 0.000 2.224 209 Y HA -0.253 4.297 4.550 -0.001 0.000 0.289 209 Y C 2.612 178.352 175.900 -0.266 0.000 1.146 209 Y CA 1.209 59.207 58.100 -0.170 0.000 1.182 209 Y CB -0.685 37.698 38.460 -0.128 0.000 0.983 209 Y HN 0.139 nan 8.280 nan 0.000 0.524 210 A N -0.136 122.521 122.820 -0.270 0.000 1.902 210 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 210 A C 2.468 179.693 177.584 -0.599 0.000 1.181 210 A CA 1.772 53.483 52.037 -0.544 0.000 0.623 210 A CB -1.244 17.117 19.000 -1.064 0.000 0.818 210 A HN 0.399 nan 8.150 nan 0.000 0.443 211 A N -0.467 121.942 122.820 -0.686 0.000 1.883 211 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 211 A C 2.234 179.677 177.584 -0.235 0.000 1.186 211 A CA 1.915 53.640 52.037 -0.520 0.000 0.624 211 A CB -1.021 17.610 19.000 -0.615 0.000 0.822 211 A HN 0.422 nan 8.150 nan 0.000 0.444 212 V N 0.836 120.659 119.914 -0.152 0.000 2.343 212 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 212 V C 2.443 178.464 176.094 -0.122 0.000 1.051 212 V CA 1.778 63.992 62.300 -0.144 0.000 1.036 212 V CB -0.720 31.023 31.823 -0.134 0.000 0.654 212 V HN 0.536 nan 8.190 nan 0.000 0.451 213 I N 0.607 121.109 120.570 -0.113 0.000 2.208 213 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 213 I C 1.907 177.972 176.117 -0.087 0.000 1.097 213 I CA 1.733 62.981 61.300 -0.087 0.000 1.363 213 I CB -1.067 36.883 38.000 -0.084 0.000 1.051 213 I HN 0.439 nan 8.210 nan 0.000 0.413 214 N N 0.422 119.046 118.700 -0.126 0.000 2.336 214 N HA 0.057 4.796 4.740 -0.001 0.000 0.189 214 N C 1.406 176.875 175.510 -0.068 0.000 1.113 214 N CA 0.929 53.927 53.050 -0.087 0.000 0.858 214 N CB 1.031 39.456 38.487 -0.104 0.000 0.970 214 N HN 0.557 nan 8.380 nan 0.000 0.471 215 G N 0.629 109.381 108.800 -0.081 0.000 2.201 215 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.212 215 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.212 215 G C -0.481 174.384 174.900 -0.058 0.000 0.994 215 G CA -0.456 44.607 45.100 -0.061 0.000 0.644 215 G HN 0.227 nan 8.290 nan 0.000 0.508 216 D N 0.630 120.991 120.400 -0.065 0.000 2.316 216 D HA 0.478 5.118 4.640 -0.001 0.000 0.245 216 D C 1.547 177.693 176.300 -0.256 0.000 1.171 216 D CA 0.070 54.058 54.000 -0.020 0.000 0.856 216 D CB 0.869 41.714 40.800 0.075 0.000 1.090 216 D HN 0.714 nan 8.370 nan 0.000 0.476 217 R N 2.733 123.013 120.500 -0.367 0.000 2.517 217 R HA 0.062 4.401 4.340 -0.001 0.000 0.265 217 R C 1.741 177.613 176.300 -0.714 0.000 0.921 217 R CA -0.427 55.282 56.100 -0.652 0.000 1.054 217 R CB -0.367 29.737 30.300 -0.328 0.000 1.340 217 R HN 0.459 nan 8.270 nan 0.000 0.551 218 W N 2.211 123.302 121.300 -0.348 0.000 2.350 218 W HA -0.170 4.490 4.660 -0.000 0.000 0.289 218 W C 0.875 177.299 176.519 -0.160 0.000 1.215 218 W CA 0.681 57.918 57.345 -0.180 0.000 1.236 218 W CB -0.864 28.576 29.460 -0.034 0.000 1.130 218 W HN 0.089 nan 8.180 nan 0.000 0.541 219 F N 0.688 120.193 119.950 -0.740 0.000 2.748 219 F HA 0.336 4.863 4.527 -0.001 0.000 0.299 219 F C 0.954 176.575 175.800 -0.298 0.000 1.154 219 F CA -0.446 57.163 58.000 -0.652 0.000 1.446 219 F CB -1.397 36.933 39.000 -1.117 0.000 1.112 219 F HN -0.341 nan 8.300 nan 0.000 0.584 220 L N 2.942 123.797 121.223 -0.614 0.000 2.416 220 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 220 L C -0.267 176.497 176.870 -0.175 0.000 1.161 220 L CA -0.315 54.304 54.840 -0.368 0.000 0.845 220 L CB 0.309 42.091 42.059 -0.462 0.000 1.119 220 L HN 0.349 nan 8.230 nan 0.000 0.464 221 N N 1.600 120.234 118.700 -0.110 0.000 2.966 221 N HA 0.449 5.188 4.740 -0.001 0.000 0.314 221 N C -0.509 174.865 175.510 -0.227 0.000 1.397 221 N CA -1.052 51.922 53.050 -0.126 0.000 0.776 221 N CB 0.947 39.455 38.487 0.035 0.000 1.576 221 N HN 0.284 nan 8.380 nan 0.000 0.592 222 R N -0.923 119.294 120.500 -0.472 0.000 2.696 222 R HA 0.351 4.691 4.340 -0.001 0.000 0.355 222 R C -0.798 175.194 176.300 -0.515 0.000 1.138 222 R CA -0.300 55.538 56.100 -0.437 0.000 1.059 222 R CB -0.350 29.724 30.300 -0.377 0.000 1.380 222 R HN 0.359 nan 8.270 nan 0.000 0.578 223 F N -1.178 118.763 119.950 -0.014 0.000 2.470 223 F HA 0.443 4.969 4.527 -0.001 0.000 0.329 223 F C 0.929 176.725 175.800 -0.006 0.000 1.072 223 F CA -0.879 57.118 58.000 -0.004 0.000 0.989 223 F CB 1.566 40.569 39.000 0.006 0.000 1.193 223 F HN -0.296 nan 8.300 nan 0.000 0.481 224 T N -0.232 114.439 114.554 0.196 0.000 2.940 224 T HA 0.611 4.961 4.350 -0.001 0.000 0.288 224 T C -0.448 174.316 174.700 0.108 0.000 1.045 224 T CA -0.178 61.988 62.100 0.110 0.000 1.018 224 T CB 1.796 70.701 68.868 0.062 0.000 1.151 224 T HN 0.778 nan 8.240 nan 0.000 0.529 225 T N 0.000 114.600 114.554 0.076 0.000 2.645 225 T HA 0.797 5.146 4.350 -0.001 0.000 0.273 225 T C -1.035 173.705 174.700 0.067 0.000 0.960 225 T CA -0.307 61.843 62.100 0.082 0.000 1.051 225 T CB 1.255 70.196 68.868 0.122 0.000 1.366 225 T HN 0.903 nan 8.240 nan 0.000 0.536 226 T N 0.272 114.878 114.554 0.088 0.000 2.896 226 T HA 0.537 4.887 4.350 -0.001 0.000 0.297 226 T C 0.764 175.534 174.700 0.116 0.000 1.108 226 T CA -0.756 61.390 62.100 0.077 0.000 1.004 226 T CB 1.151 70.059 68.868 0.067 0.000 1.159 226 T HN 0.256 nan 8.240 nan 0.000 0.499 227 L N 1.899 123.180 121.223 0.097 0.000 2.042 227 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 227 L C 2.716 179.680 176.870 0.157 0.000 1.076 227 L CA 1.944 56.863 54.840 0.132 0.000 0.749 227 L CB -1.000 41.116 42.059 0.095 0.000 0.893 227 L HN 0.866 nan 8.230 nan 0.000 0.432 228 N N -1.422 117.344 118.700 0.109 0.000 2.188 228 N HA -0.223 4.517 4.740 -0.001 0.000 0.184 228 N C 1.597 177.160 175.510 0.090 0.000 1.018 228 N CA 1.604 54.707 53.050 0.089 0.000 0.858 228 N CB -0.698 37.826 38.487 0.061 0.000 0.989 228 N HN 0.457 nan 8.380 nan 0.000 0.426 229 D N 0.144 120.605 120.400 0.102 0.000 2.120 229 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 229 D C 1.588 177.952 176.300 0.108 0.000 0.972 229 D CA 0.405 54.458 54.000 0.087 0.000 0.837 229 D CB -0.101 40.748 40.800 0.081 0.000 0.989 229 D HN 0.143 nan 8.370 nan 0.000 0.469 230 F N 2.060 122.025 119.950 0.025 0.000 2.126 230 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 230 F C 1.910 177.735 175.800 0.041 0.000 1.096 230 F CA 1.359 59.374 58.000 0.026 0.000 1.255 230 F CB -0.320 38.699 39.000 0.031 0.000 0.997 230 F HN -0.077 nan 8.300 nan 0.000 0.479 231 N N 0.570 119.342 118.700 0.120 0.000 2.309 231 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 231 N C 1.974 177.465 175.510 -0.032 0.000 1.018 231 N CA 1.081 54.158 53.050 0.046 0.000 0.876 231 N CB -0.429 38.140 38.487 0.137 0.000 0.972 231 N HN 0.367 nan 8.380 nan 0.000 0.434 232 L N -0.191 121.014 121.223 -0.029 0.000 2.027 232 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 232 L C 2.025 178.850 176.870 -0.075 0.000 1.074 232 L CA 0.834 55.652 54.840 -0.037 0.000 0.745 232 L CB -0.480 41.569 42.059 -0.017 0.000 0.898 232 L HN -0.005 nan 8.230 nan 0.000 0.433 233 V N 0.170 120.009 119.914 -0.126 0.000 2.343 233 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 233 V C 2.769 178.782 176.094 -0.136 0.000 1.051 233 V CA 1.838 64.068 62.300 -0.117 0.000 1.036 233 V CB -0.957 30.742 31.823 -0.206 0.000 0.654 233 V HN 0.487 nan 8.190 nan 0.000 0.451 234 A N -0.602 122.004 122.820 -0.357 0.000 1.883 234 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 234 A C 2.296 179.880 177.584 0.001 0.000 1.186 234 A CA 2.447 54.347 52.037 -0.228 0.000 0.624 234 A CB -0.555 18.298 19.000 -0.244 0.000 0.822 234 A HN 0.508 nan 8.150 nan 0.000 0.444 235 M N -0.848 118.740 119.600 -0.020 0.000 2.082 235 M HA -0.243 4.237 4.480 -0.001 0.000 0.258 235 M C 2.201 178.487 176.300 -0.023 0.000 1.069 235 M CA 2.538 57.839 55.300 0.002 0.000 1.102 235 M CB -0.162 32.433 32.600 -0.009 0.000 1.336 235 M HN 0.372 nan 8.290 nan 0.000 0.404 236 K N -0.289 120.063 120.400 -0.079 0.000 2.063 236 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 236 K C 0.919 177.338 176.600 -0.302 0.000 1.048 236 K CA 1.799 57.956 56.287 -0.217 0.000 0.928 236 K CB -0.339 31.975 32.500 -0.311 0.000 0.713 236 K HN 0.486 nan 8.250 nan 0.000 0.442 237 Y N 1.061 121.338 120.300 -0.038 0.000 2.532 237 Y HA 0.248 4.798 4.550 -0.001 0.000 0.283 237 Y C -0.102 175.900 175.900 0.170 0.000 1.181 237 Y CA -0.279 57.832 58.100 0.019 0.000 1.256 237 Y CB -0.013 38.384 38.460 -0.105 0.000 1.112 237 Y HN 0.114 nan 8.280 nan 0.000 0.521 238 N N 0.393 119.210 118.700 0.196 0.000 2.725 238 N HA -0.276 4.464 4.740 -0.001 0.000 0.251 238 N C -1.223 174.415 175.510 0.213 0.000 1.031 238 N CA 0.801 53.947 53.050 0.160 0.000 0.720 238 N CB -1.339 37.205 38.487 0.094 0.000 0.930 238 N HN 0.343 nan 8.380 nan 0.000 0.543 239 Y N 0.410 120.731 120.300 0.036 0.000 2.453 239 Y HA 0.300 4.849 4.550 -0.001 0.000 0.326 239 Y C 1.180 177.106 175.900 0.043 0.000 1.186 239 Y CA -0.574 57.547 58.100 0.035 0.000 1.200 239 Y CB 0.778 39.252 38.460 0.022 0.000 1.247 239 Y HN -0.059 nan 8.280 nan 0.000 0.482 240 E N 3.301 123.585 120.200 0.139 0.000 2.392 240 E HA 0.147 4.497 4.350 -0.001 0.000 0.264 240 E C -2.410 174.317 176.600 0.212 0.000 1.024 240 E CA -1.666 54.812 56.400 0.129 0.000 0.903 240 E CB 0.364 30.103 29.700 0.065 0.000 0.963 240 E HN 0.290 nan 8.360 nan 0.000 0.432 241 P HA 0.055 nan 4.420 nan 0.000 0.268 241 P C -0.176 177.317 177.300 0.321 0.000 1.205 241 P CA 0.011 63.254 63.100 0.238 0.000 0.771 241 P CB 0.516 32.321 31.700 0.175 0.000 0.858 242 L N 3.105 124.556 121.223 0.381 0.000 2.331 242 L HA 0.252 4.591 4.340 -0.001 0.000 0.278 242 L C 0.990 178.031 176.870 0.285 0.000 1.106 242 L CA 0.185 55.256 54.840 0.385 0.000 0.824 242 L CB 0.834 43.036 42.059 0.239 0.000 1.142 242 L HN 0.511 nan 8.230 nan 0.000 0.443 243 T N -0.267 114.439 114.554 0.252 0.000 2.948 243 T HA 0.177 4.526 4.350 -0.001 0.000 0.285 243 T C 0.546 175.231 174.700 -0.025 0.000 1.019 243 T CA -0.695 61.402 62.100 -0.004 0.000 1.013 243 T CB 1.908 70.654 68.868 -0.204 0.000 1.117 243 T HN 0.459 nan 8.240 nan 0.000 0.533 244 Q N 0.323 120.105 119.800 -0.029 0.000 2.170 244 Q HA -0.099 4.241 4.340 -0.001 0.000 0.203 244 Q C 1.410 177.392 176.000 -0.030 0.000 0.976 244 Q CA 1.971 57.766 55.803 -0.013 0.000 0.858 244 Q CB -0.864 27.870 28.738 -0.005 0.000 0.907 244 Q HN 0.807 nan 8.270 nan 0.000 0.433 245 D N -0.796 119.547 120.400 -0.095 0.000 2.116 245 D HA -0.186 4.453 4.640 -0.001 0.000 0.193 245 D C 1.651 177.934 176.300 -0.029 0.000 0.998 245 D CA 1.533 55.478 54.000 -0.092 0.000 0.836 245 D CB -0.277 40.426 40.800 -0.161 0.000 0.951 245 D HN 0.440 nan 8.370 nan 0.000 0.449 246 H N -0.228 118.870 119.070 0.048 0.000 2.387 246 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 246 H C 2.368 177.702 175.328 0.011 0.000 1.090 246 H CA 0.686 56.758 56.048 0.040 0.000 1.332 246 H CB -0.651 29.141 29.762 0.051 0.000 1.386 246 H HN 0.079 nan 8.280 nan 0.000 0.516 247 V N 1.402 121.384 119.914 0.114 0.000 2.343 247 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 247 V C 1.995 178.101 176.094 0.021 0.000 1.051 247 V CA 1.968 64.298 62.300 0.051 0.000 1.036 247 V CB -0.311 31.530 31.823 0.029 0.000 0.654 247 V HN 0.325 nan 8.190 nan 0.000 0.451 248 D N 0.012 120.424 120.400 0.020 0.000 2.144 248 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 248 D C 2.069 178.367 176.300 -0.003 0.000 0.978 248 D CA 1.152 55.156 54.000 0.007 0.000 0.833 248 D CB -0.179 40.629 40.800 0.014 0.000 0.961 248 D HN 0.403 nan 8.370 nan 0.000 0.470 249 I N 0.493 121.072 120.570 0.014 0.000 2.226 249 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 249 I C 2.039 178.077 176.117 -0.132 0.000 1.100 249 I CA 0.794 62.077 61.300 -0.028 0.000 1.374 249 I CB -0.073 37.946 38.000 0.033 0.000 1.057 249 I HN -0.057 nan 8.210 nan 0.000 0.413 250 L N 0.435 121.599 121.223 -0.099 0.000 2.610 250 L HA 0.027 4.367 4.340 -0.001 0.000 0.232 250 L C 2.409 179.141 176.870 -0.230 0.000 1.149 250 L CA 0.326 55.061 54.840 -0.174 0.000 0.872 250 L CB -0.821 41.200 42.059 -0.063 0.000 0.992 250 L HN 0.269 nan 8.230 nan 0.000 0.447 251 G N 1.605 110.320 108.800 -0.143 0.000 2.586 251 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 251 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 251 G C -0.601 174.200 174.900 -0.166 0.000 1.216 251 G CA 0.873 45.899 45.100 -0.123 0.000 0.786 251 G HN 0.303 nan 8.290 nan 0.000 0.583 252 P HA -0.071 nan 4.420 nan 0.000 0.216 252 P C 1.930 179.097 177.300 -0.221 0.000 1.150 252 P CA 0.630 63.640 63.100 -0.151 0.000 0.843 252 P CB -0.058 31.570 31.700 -0.121 0.000 0.787 253 L N -1.076 119.929 121.223 -0.364 0.000 2.156 253 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 253 L C 2.493 178.945 176.870 -0.697 0.000 1.095 253 L CA 1.703 56.207 54.840 -0.559 0.000 0.770 253 L CB -1.776 39.794 42.059 -0.814 0.000 0.914 253 L HN -0.024 nan 8.230 nan 0.000 0.439 254 S N -0.931 114.400 115.700 -0.614 0.000 2.383 254 S HA -0.115 4.355 4.470 -0.001 0.000 0.227 254 S C 2.152 176.688 174.600 -0.106 0.000 1.026 254 S CA 1.101 59.139 58.200 -0.269 0.000 0.981 254 S CB -0.051 63.076 63.200 -0.121 0.000 0.818 254 S HN 0.426 nan 8.310 nan 0.000 0.472 255 A N 0.905 123.650 122.820 -0.124 0.000 1.897 255 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 255 A C 2.238 179.784 177.584 -0.063 0.000 1.181 255 A CA 1.140 53.134 52.037 -0.073 0.000 0.620 255 A CB -0.733 18.226 19.000 -0.069 0.000 0.821 255 A HN 0.559 nan 8.150 nan 0.000 0.443 256 Q N -0.421 119.326 119.800 -0.088 0.000 2.096 256 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 256 Q C 2.243 178.221 176.000 -0.036 0.000 0.982 256 Q CA 2.323 58.087 55.803 -0.065 0.000 0.850 256 Q CB -0.325 28.363 28.738 -0.084 0.000 0.901 256 Q HN 0.857 nan 8.270 nan 0.000 0.422 257 T N -4.880 109.666 114.554 -0.014 0.000 3.037 257 T HA 0.249 4.599 4.350 -0.001 0.000 0.252 257 T C 1.340 176.050 174.700 0.016 0.000 1.073 257 T CA 0.806 62.924 62.100 0.030 0.000 1.091 257 T CB 0.489 69.447 68.868 0.151 0.000 0.935 257 T HN 0.391 nan 8.240 nan 0.000 0.488 258 G N 1.622 110.431 108.800 0.015 0.000 2.143 258 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.249 258 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.249 258 G C -0.040 174.870 174.900 0.016 0.000 0.981 258 G CA -0.002 45.099 45.100 0.002 0.000 0.665 258 G HN 0.566 nan 8.290 nan 0.000 0.528 259 I N 1.522 122.136 120.570 0.072 0.000 2.328 259 I HA 0.587 4.757 4.170 -0.001 0.000 0.287 259 I C 1.031 177.227 176.117 0.132 0.000 1.012 259 I CA -0.839 60.505 61.300 0.073 0.000 1.195 259 I CB 0.713 38.737 38.000 0.040 0.000 1.350 259 I HN 0.330 nan 8.210 nan 0.000 0.464 260 A N 6.001 128.857 122.820 0.061 0.000 2.511 260 A HA 0.246 4.566 4.320 -0.001 0.000 0.242 260 A C 1.459 179.096 177.584 0.088 0.000 1.069 260 A CA -0.251 51.822 52.037 0.060 0.000 0.763 260 A CB 0.470 19.484 19.000 0.023 0.000 1.001 260 A HN 0.625 nan 8.150 nan 0.000 0.498 261 V N 3.127 123.104 119.914 0.106 0.000 2.317 261 V HA -0.307 3.813 4.120 -0.001 0.000 0.251 261 V C 2.341 178.436 176.094 0.002 0.000 1.065 261 V CA 2.437 64.803 62.300 0.111 0.000 1.049 261 V CB -1.048 30.817 31.823 0.071 0.000 0.651 261 V HN 0.824 nan 8.190 nan 0.000 0.450 262 L N -0.309 120.908 121.223 -0.010 0.000 2.201 262 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 262 L C 2.304 179.159 176.870 -0.024 0.000 1.105 262 L CA 1.174 55.993 54.840 -0.035 0.000 0.775 262 L CB -0.650 41.404 42.059 -0.008 0.000 0.913 262 L HN 0.350 nan 8.230 nan 0.000 0.440 263 D N -0.299 120.095 120.400 -0.011 0.000 2.117 263 D HA -0.218 4.422 4.640 -0.001 0.000 0.198 263 D C 2.049 178.323 176.300 -0.044 0.000 0.982 263 D CA 1.205 55.197 54.000 -0.013 0.000 0.828 263 D CB -0.061 40.725 40.800 -0.023 0.000 0.967 263 D HN 0.154 nan 8.370 nan 0.000 0.464 264 M N 0.226 119.771 119.600 -0.092 0.000 2.175 264 M HA -0.093 4.387 4.480 -0.001 0.000 0.264 264 M C 1.910 178.130 176.300 -0.134 0.000 1.063 264 M CA 1.108 56.306 55.300 -0.169 0.000 1.119 264 M CB -0.327 32.052 32.600 -0.368 0.000 1.377 264 M HN 0.019 nan 8.290 nan 0.000 0.415 265 C N -0.235 118.967 119.300 -0.163 0.000 2.425 265 C HA -0.056 4.404 4.460 -0.001 0.000 0.277 265 C C 2.865 177.850 174.990 -0.009 0.000 1.280 265 C CA 0.900 59.762 59.018 -0.260 0.000 1.744 265 C CB -1.789 25.656 27.740 -0.491 0.000 1.989 265 C HN 0.704 nan 8.230 nan 0.000 0.491 266 A N 0.564 123.402 122.820 0.030 0.000 1.933 266 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 266 A C 2.361 180.008 177.584 0.106 0.000 1.175 266 A CA 2.081 54.181 52.037 0.105 0.000 0.628 266 A CB -0.829 18.253 19.000 0.135 0.000 0.814 266 A HN 0.576 nan 8.150 nan 0.000 0.444 267 A N -0.403 122.456 122.820 0.065 0.000 1.902 267 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 267 A C 2.213 179.823 177.584 0.044 0.000 1.181 267 A CA 1.454 53.535 52.037 0.073 0.000 0.623 267 A CB -0.593 18.462 19.000 0.091 0.000 0.818 267 A HN 0.512 nan 8.150 nan 0.000 0.443 268 L N -0.404 120.836 121.223 0.027 0.000 2.017 268 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 268 L C 2.667 179.548 176.870 0.019 0.000 1.073 268 L CA 2.318 57.174 54.840 0.027 0.000 0.745 268 L CB -0.404 41.721 42.059 0.111 0.000 0.894 268 L HN 0.552 nan 8.230 nan 0.000 0.432 269 K N 0.150 120.626 120.400 0.127 0.000 2.044 269 K HA -0.311 4.009 4.320 -0.001 0.000 0.210 269 K C 1.916 178.479 176.600 -0.062 0.000 1.049 269 K CA 2.193 58.492 56.287 0.020 0.000 0.927 269 K CB -0.183 32.390 32.500 0.121 0.000 0.713 269 K HN 0.395 nan 8.250 nan 0.000 0.443 270 E N 0.517 120.717 120.200 -0.000 0.000 2.058 270 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 270 E C 2.196 178.783 176.600 -0.022 0.000 0.997 270 E CA 1.217 57.621 56.400 0.007 0.000 0.801 270 E CB -0.070 29.680 29.700 0.082 0.000 0.746 270 E HN 0.349 nan 8.360 nan 0.000 0.450 271 L N 0.546 121.751 121.223 -0.030 0.000 2.127 271 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 271 L C 2.428 179.203 176.870 -0.159 0.000 1.089 271 L CA 0.763 55.577 54.840 -0.043 0.000 0.757 271 L CB -0.275 41.751 42.059 -0.055 0.000 0.899 271 L HN 0.261 nan 8.230 nan 0.000 0.434 272 L N -1.201 119.824 121.223 -0.329 0.000 2.109 272 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 272 L C 2.504 178.955 176.870 -0.699 0.000 1.086 272 L CA 1.102 55.525 54.840 -0.696 0.000 0.760 272 L CB -0.375 41.033 42.059 -1.086 0.000 0.910 272 L HN 0.306 nan 8.230 nan 0.000 0.437 273 Q N -0.586 118.998 119.800 -0.360 0.000 2.250 273 Q HA -0.007 4.332 4.340 -0.001 0.000 0.200 273 Q C 1.368 177.354 176.000 -0.024 0.000 0.941 273 Q CA 0.721 56.462 55.803 -0.103 0.000 0.872 273 Q CB 0.211 28.933 28.738 -0.026 0.000 0.965 273 Q HN 0.435 nan 8.270 nan 0.000 0.480 274 N N -0.505 118.177 118.700 -0.030 0.000 2.220 274 N HA 0.109 4.848 4.740 -0.001 0.000 0.195 274 N C 0.563 176.093 175.510 0.035 0.000 1.123 274 N CA 0.896 53.958 53.050 0.021 0.000 0.874 274 N CB 1.425 39.940 38.487 0.046 0.000 0.995 274 N HN 0.238 nan 8.380 nan 0.000 0.498 275 G N 1.578 110.385 108.800 0.013 0.000 2.562 275 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.250 275 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.250 275 G C 0.344 175.308 174.900 0.107 0.000 1.269 275 G CA 0.214 45.338 45.100 0.040 0.000 0.919 275 G HN 0.211 nan 8.290 nan 0.000 0.574 276 M N 0.031 119.702 119.600 0.120 0.000 2.300 276 M HA 0.250 4.729 4.480 -0.001 0.000 0.313 276 M C 0.880 177.197 176.300 0.028 0.000 0.988 276 M CA 0.404 55.819 55.300 0.193 0.000 1.012 276 M CB 0.280 33.029 32.600 0.249 0.000 1.586 276 M HN 0.659 nan 8.290 nan 0.000 0.562 277 N N 1.552 120.261 118.700 0.014 0.000 2.721 277 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 277 N C 0.531 175.996 175.510 -0.075 0.000 1.072 277 N CA 0.834 53.864 53.050 -0.034 0.000 0.710 277 N CB -1.340 37.119 38.487 -0.047 0.000 0.993 277 N HN 0.704 nan 8.380 nan 0.000 0.547 278 G N -1.180 107.591 108.800 -0.049 0.000 2.221 278 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.265 278 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.265 278 G C 0.214 175.048 174.900 -0.110 0.000 1.041 278 G CA 0.664 45.731 45.100 -0.055 0.000 0.807 278 G HN 0.554 nan 8.290 nan 0.000 0.502 279 R N -0.872 119.526 120.500 -0.169 0.000 2.843 279 R HA 0.815 5.154 4.340 -0.001 0.000 0.232 279 R C 0.341 176.631 176.300 -0.016 0.000 1.305 279 R CA -0.015 55.915 56.100 -0.284 0.000 1.096 279 R CB 1.066 30.823 30.300 -0.905 0.000 1.455 279 R HN 0.451 nan 8.270 nan 0.000 0.520 280 T N -1.535 113.075 114.554 0.093 0.000 2.893 280 T HA 0.618 4.968 4.350 -0.001 0.000 0.291 280 T C -0.428 174.576 174.700 0.507 0.000 1.028 280 T CA -0.758 61.505 62.100 0.272 0.000 0.995 280 T CB 0.988 69.956 68.868 0.167 0.000 1.051 280 T HN 0.370 nan 8.240 nan 0.000 0.470 281 I N 3.643 124.440 120.570 0.378 0.000 2.418 281 I HA 0.362 4.532 4.170 -0.001 0.000 0.287 281 I C 0.118 176.278 176.117 0.072 0.000 1.008 281 I CA -1.078 60.307 61.300 0.141 0.000 1.104 281 I CB 1.555 39.424 38.000 -0.218 0.000 1.264 281 I HN 0.794 nan 8.210 nan 0.000 0.438 282 L N 7.019 128.225 121.223 -0.028 0.000 3.762 282 L HA -0.285 4.055 4.340 -0.001 0.000 0.460 282 L C 1.265 178.245 176.870 0.183 0.000 1.255 282 L CA 0.761 55.614 54.840 0.021 0.000 0.783 282 L CB -1.630 40.352 42.059 -0.127 0.000 1.600 282 L HN 1.160 nan 8.230 nan 0.000 0.862 283 G N -0.722 108.176 108.800 0.163 0.000 2.175 283 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.265 283 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.265 283 G C 0.273 175.281 174.900 0.179 0.000 0.979 283 G CA 0.715 45.908 45.100 0.155 0.000 0.663 283 G HN 0.763 nan 8.290 nan 0.000 0.533 284 S N -0.695 115.155 115.700 0.251 0.000 2.472 284 S HA 0.656 5.126 4.470 -0.001 0.000 0.303 284 S C 1.369 176.108 174.600 0.232 0.000 1.099 284 S CA 0.770 59.118 58.200 0.246 0.000 1.077 284 S CB 1.519 64.921 63.200 0.336 0.000 1.031 284 S HN 0.941 nan 8.310 nan 0.000 0.487 285 T N 1.687 116.330 114.554 0.150 0.000 3.060 285 T HA 0.244 4.594 4.350 -0.001 0.000 0.249 285 T C 0.619 175.384 174.700 0.108 0.000 1.079 285 T CA 0.048 62.227 62.100 0.132 0.000 1.013 285 T CB -0.776 68.141 68.868 0.082 0.000 0.975 285 T HN 0.604 nan 8.240 nan 0.000 0.518 286 I N -0.855 119.757 120.570 0.070 0.000 2.676 286 I HA 0.604 4.773 4.170 -0.001 0.000 0.309 286 I C -0.562 175.514 176.117 -0.069 0.000 0.990 286 I CA -1.744 59.558 61.300 0.004 0.000 1.168 286 I CB 0.955 38.929 38.000 -0.042 0.000 1.343 286 I HN -0.120 nan 8.210 nan 0.000 0.482 287 L N 2.908 124.071 121.223 -0.100 0.000 2.278 287 L HA 0.432 4.772 4.340 -0.001 0.000 0.287 287 L C -0.029 176.565 176.870 -0.460 0.000 1.072 287 L CA -0.262 54.444 54.840 -0.222 0.000 0.819 287 L CB 0.714 42.786 42.059 0.022 0.000 1.176 287 L HN 0.650 nan 8.230 nan 0.000 0.435 288 E N 2.815 122.372 120.200 -1.071 0.000 2.200 288 E HA 0.081 4.431 4.350 -0.001 0.000 0.283 288 E C -0.176 176.107 176.600 -0.528 0.000 1.015 288 E CA -0.324 55.528 56.400 -0.913 0.000 0.819 288 E CB 0.910 29.778 29.700 -1.387 0.000 1.081 288 E HN 0.530 nan 8.360 nan 0.000 0.397 289 D N 3.233 123.452 120.400 -0.303 0.000 2.535 289 D HA 0.017 4.656 4.640 -0.001 0.000 0.229 289 D C -0.241 175.976 176.300 -0.138 0.000 1.238 289 D CA -0.000 53.896 54.000 -0.173 0.000 0.824 289 D CB 0.190 40.870 40.800 -0.202 0.000 1.045 289 D HN 0.506 nan 8.370 nan 0.000 0.500 290 E N 0.051 120.138 120.200 -0.189 0.000 2.496 290 E HA 0.168 4.518 4.350 -0.001 0.000 0.200 290 E C -0.735 175.621 176.600 -0.407 0.000 1.016 290 E CA -0.281 55.945 56.400 -0.289 0.000 0.962 290 E CB 0.346 29.822 29.700 -0.373 0.000 1.071 290 E HN 0.177 nan 8.360 nan 0.000 0.457 291 F N 1.262 121.220 119.950 0.014 0.000 2.460 291 F HA 0.154 4.681 4.527 -0.001 0.000 0.341 291 F C 0.964 176.830 175.800 0.111 0.000 1.130 291 F CA -1.014 57.055 58.000 0.115 0.000 0.962 291 F CB 1.460 40.624 39.000 0.274 0.000 1.171 291 F HN -0.203 nan 8.300 nan 0.000 0.436 292 T N 0.423 115.142 114.554 0.275 0.000 2.828 292 T HA 0.219 4.568 4.350 -0.001 0.000 0.290 292 T C -1.964 172.843 174.700 0.177 0.000 1.019 292 T CA -1.647 60.592 62.100 0.232 0.000 1.031 292 T CB 1.244 70.310 68.868 0.329 0.000 1.001 292 T HN 0.255 nan 8.240 nan 0.000 0.531 293 P HA -0.062 nan 4.420 nan 0.000 0.216 293 P C 1.053 178.232 177.300 -0.200 0.000 1.150 293 P CA 1.179 64.155 63.100 -0.206 0.000 0.843 293 P CB -0.201 31.199 31.700 -0.499 0.000 0.787 294 F N -0.331 119.688 119.950 0.114 0.000 2.186 294 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 294 F C 2.012 177.892 175.800 0.134 0.000 1.090 294 F CA 1.174 59.241 58.000 0.112 0.000 1.307 294 F CB -1.264 37.804 39.000 0.113 0.000 1.019 294 F HN -0.085 nan 8.300 nan 0.000 0.489 295 D N 0.308 120.906 120.400 0.330 0.000 2.117 295 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 295 D C 2.575 179.046 176.300 0.286 0.000 0.982 295 D CA 1.186 55.358 54.000 0.288 0.000 0.828 295 D CB -0.698 40.316 40.800 0.357 0.000 0.967 295 D HN 0.112 nan 8.370 nan 0.000 0.464 296 V N 0.945 121.027 119.914 0.280 0.000 2.295 296 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 296 V C 2.722 178.902 176.094 0.142 0.000 1.049 296 V CA 1.078 63.513 62.300 0.224 0.000 1.024 296 V CB -0.555 31.329 31.823 0.102 0.000 0.648 296 V HN 0.050 nan 8.190 nan 0.000 0.447 297 V N 0.056 120.023 119.914 0.090 0.000 2.332 297 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 297 V C 2.552 178.705 176.094 0.098 0.000 1.055 297 V CA 2.496 64.837 62.300 0.067 0.000 1.038 297 V CB -0.797 31.058 31.823 0.053 0.000 0.651 297 V HN 0.518 nan 8.190 nan 0.000 0.450 298 R N -0.585 119.994 120.500 0.131 0.000 2.189 298 R HA -0.152 4.187 4.340 -0.001 0.000 0.218 298 R C 2.220 178.569 176.300 0.080 0.000 1.074 298 R CA 1.472 57.642 56.100 0.116 0.000 0.991 298 R CB -0.017 30.364 30.300 0.135 0.000 0.883 298 R HN 0.617 nan 8.270 nan 0.000 0.457 299 Q N -0.751 119.104 119.800 0.092 0.000 2.349 299 Q HA 0.023 4.362 4.340 -0.001 0.000 0.209 299 Q C -0.240 175.811 176.000 0.085 0.000 0.920 299 Q CA 0.784 56.624 55.803 0.062 0.000 0.901 299 Q CB 0.801 29.553 28.738 0.023 0.000 1.021 299 Q HN 0.515 nan 8.270 nan 0.000 0.519 300 C N 0.938 120.303 119.300 0.107 0.000 3.328 300 C HA 0.812 5.271 4.460 -0.001 0.000 0.230 300 C C -0.148 174.868 174.990 0.043 0.000 1.232 300 C CA -0.969 58.094 59.018 0.076 0.000 1.431 300 C CB -0.670 27.124 27.740 0.089 0.000 1.818 300 C HN 0.286 nan 8.230 nan 0.000 0.484 301 S N 0.000 115.722 115.700 0.037 0.000 2.498 301 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 301 S CA 0.000 58.226 58.200 0.044 0.000 1.107 301 S CB 0.000 63.220 63.200 0.033 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517