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 3p2u_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLTLTLTGTG GAQGVPAWGC ECAACARARR SPQYRRQPCS GVVKFNDAIT DATA SEQUENCE LIDAGLHDLA DRWSPGSFQQ FLLTHYHMDH VQGLFPLRWG VGDPIPVYGP DATA SEQUENCE PDEQGCDDLF KHPGLLDFSH TVEPFVVFDL QGLQVTPLPL NHSKLTFGYL DATA SEQUENCE LETAHSRVAW LSDTAGLPEK TLKFLRNNQP QVMVMDCSHP PRADAPRNHC DATA SEQUENCE DLNTVLALNQ VIRSPRVILT HISHQFDAWL MENALPSGFE VGFDGMEIGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.677 174.600 0.129 0.000 1.055 2 S CA 0.000 58.224 58.200 0.040 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 L N 3.791 125.124 121.223 0.184 0.000 2.298 3 L HA 0.925 5.271 4.340 0.010 0.000 0.284 3 L C 0.093 177.028 176.870 0.110 0.000 1.013 3 L CA 0.258 55.227 54.840 0.214 0.000 0.824 3 L CB 1.535 43.706 42.059 0.187 0.000 1.221 3 L HN 0.866 nan 8.230 nan 0.000 0.418 4 T N 2.638 117.248 114.554 0.093 0.000 2.906 4 T HA 0.743 5.100 4.350 0.010 0.000 0.295 4 T C -1.133 173.601 174.700 0.057 0.000 1.061 4 T CA -0.771 61.367 62.100 0.064 0.000 1.000 4 T CB 1.687 70.587 68.868 0.054 0.000 1.103 4 T HN 0.605 nan 8.240 nan 0.000 0.486 5 L N 1.406 122.663 121.223 0.057 0.000 2.410 5 L HA 0.745 5.091 4.340 0.010 0.000 0.270 5 L C -0.758 176.150 176.870 0.063 0.000 0.983 5 L CA -0.101 54.780 54.840 0.067 0.000 0.822 5 L CB 2.320 44.448 42.059 0.114 0.000 1.285 5 L HN 0.968 nan 8.230 nan 0.000 0.409 6 T N 5.824 120.415 114.554 0.062 0.000 2.779 6 T HA 0.523 4.879 4.350 0.010 0.000 0.280 6 T C -0.233 174.517 174.700 0.084 0.000 0.987 6 T CA -0.366 61.763 62.100 0.049 0.000 0.966 6 T CB 0.975 69.872 68.868 0.049 0.000 0.933 6 T HN 0.462 nan 8.240 nan 0.000 0.442 7 L N 3.958 125.214 121.223 0.055 0.000 2.342 7 L HA 0.239 4.585 4.340 0.010 0.000 0.285 7 L C 1.889 178.802 176.870 0.071 0.000 1.095 7 L CA -0.481 54.426 54.840 0.111 0.000 0.843 7 L CB 0.270 42.334 42.059 0.010 0.000 1.201 7 L HN 0.872 nan 8.230 nan 0.000 0.445 8 T N -1.315 113.303 114.554 0.107 0.000 3.043 8 T HA 0.139 4.496 4.350 0.010 0.000 0.263 8 T C 0.805 175.549 174.700 0.072 0.000 1.094 8 T CA 0.385 62.533 62.100 0.080 0.000 1.127 8 T CB 0.306 69.227 68.868 0.088 0.000 0.905 8 T HN 0.615 nan 8.240 nan 0.000 0.490 9 G N 0.323 109.176 108.800 0.089 0.000 2.719 9 G HA2 0.479 4.445 3.960 0.010 0.000 0.298 9 G HA3 0.479 4.445 3.960 0.010 0.000 0.298 9 G C -0.006 174.936 174.900 0.070 0.000 1.411 9 G CA -0.192 44.944 45.100 0.060 0.000 0.991 9 G HN 0.199 nan 8.290 nan 0.000 0.509 10 T N -1.372 113.204 114.554 0.038 0.000 3.209 10 T HA 0.496 4.852 4.350 0.010 0.000 0.295 10 T C 0.880 175.576 174.700 -0.006 0.000 0.977 10 T CA 0.500 62.618 62.100 0.030 0.000 0.922 10 T CB 0.614 69.506 68.868 0.040 0.000 1.152 10 T HN 0.942 nan 8.240 nan 0.000 0.527 11 G N -0.131 108.631 108.800 -0.064 0.000 2.552 11 G HA2 0.693 4.659 3.960 0.010 0.000 0.318 11 G HA3 0.693 4.659 3.960 0.010 0.000 0.318 11 G C 0.181 174.834 174.900 -0.412 0.000 1.240 11 G CA -0.403 44.614 45.100 -0.138 0.000 1.002 11 G HN 0.443 nan 8.290 nan 0.000 0.493 12 G N -1.601 106.914 108.800 -0.474 0.000 2.531 12 G HA2 0.505 4.471 3.960 0.010 0.000 0.281 12 G HA3 0.505 4.471 3.960 0.010 0.000 0.281 12 G C 1.337 176.090 174.900 -0.246 0.000 1.382 12 G CA 0.588 45.268 45.100 -0.699 0.000 1.045 12 G HN 1.041 nan 8.290 nan 0.000 0.533 13 A N -1.265 121.513 122.820 -0.071 0.000 1.940 13 A HA -0.135 4.192 4.320 0.010 0.000 0.219 13 A C 2.207 179.789 177.584 -0.003 0.000 1.176 13 A CA 2.237 54.274 52.037 0.001 0.000 0.631 13 A CB -0.587 18.456 19.000 0.072 0.000 0.814 13 A HN 0.673 nan 8.150 nan 0.000 0.446 14 Q N -1.047 118.752 119.800 -0.002 0.000 2.172 14 Q HA 0.265 4.611 4.340 0.010 0.000 0.200 14 Q C 0.987 176.974 176.000 -0.023 0.000 0.964 14 Q CA 0.844 56.646 55.803 -0.001 0.000 0.855 14 Q CB -0.282 28.456 28.738 0.000 0.000 0.918 14 Q HN 0.955 nan 8.270 nan 0.000 0.444 15 G N -0.065 108.714 108.800 -0.036 0.000 2.829 15 G HA2 -0.239 3.728 3.960 0.010 0.000 0.628 15 G HA3 -0.239 3.728 3.960 0.010 0.000 0.628 15 G C -1.136 173.756 174.900 -0.012 0.000 1.412 15 G CA -0.250 44.836 45.100 -0.023 0.000 0.864 15 G HN 0.507 nan 8.290 nan 0.000 0.544 16 V N 2.809 122.739 119.914 0.026 0.000 2.531 16 V HA 0.753 4.879 4.120 0.010 0.000 0.301 16 V C -1.933 174.201 176.094 0.066 0.000 1.034 16 V CA -1.377 60.955 62.300 0.053 0.000 0.865 16 V CB 2.283 34.169 31.823 0.104 0.000 0.995 16 V HN 0.888 nan 8.190 nan 0.000 0.424 17 P HA 0.281 nan 4.420 nan 0.000 0.275 17 P C -0.570 176.737 177.300 0.012 0.000 1.228 17 P CA -0.125 63.005 63.100 0.050 0.000 0.786 17 P CB 1.190 32.932 31.700 0.070 0.000 0.927 18 A N 3.261 126.025 122.820 -0.094 0.000 2.440 18 A HA 0.114 4.440 4.320 0.010 0.000 0.251 18 A C -0.281 177.333 177.584 0.049 0.000 1.089 18 A CA -0.478 51.476 52.037 -0.139 0.000 0.779 18 A CB -0.387 18.294 19.000 -0.531 0.000 1.022 18 A HN 0.624 nan 8.150 nan 0.000 0.492 19 W N 2.676 123.928 121.300 -0.081 0.000 2.505 19 W HA 0.369 5.034 4.660 0.008 0.000 0.332 19 W C 1.184 177.687 176.519 -0.027 0.000 1.434 19 W CA 1.247 58.569 57.345 -0.040 0.000 1.320 19 W CB -0.161 29.282 29.460 -0.029 0.000 1.363 19 W HN 1.652 nan 8.180 nan 0.000 0.565 20 G N 3.191 111.836 108.800 -0.258 0.000 2.205 20 G HA2 -0.344 3.622 3.960 0.010 0.000 0.261 20 G HA3 -0.344 3.622 3.960 0.010 0.000 0.261 20 G C 0.344 175.160 174.900 -0.141 0.000 0.980 20 G CA -0.076 44.820 45.100 -0.341 0.000 0.632 20 G HN 0.923 nan 8.290 nan 0.000 0.533 21 C N 1.265 120.533 119.300 -0.053 0.000 2.593 21 C HA 0.639 5.105 4.460 0.010 0.000 0.409 21 C C 1.265 176.272 174.990 0.028 0.000 1.304 21 C CA -0.228 58.798 59.018 0.014 0.000 2.007 21 C CB 0.570 28.352 27.740 0.069 0.000 2.614 21 C HN 0.402 nan 8.230 nan 0.000 0.585 22 E N 3.160 123.379 120.200 0.031 0.000 2.496 22 E HA 0.103 4.459 4.350 0.010 0.000 0.200 22 E C 0.901 177.524 176.600 0.038 0.000 1.016 22 E CA -0.043 56.372 56.400 0.025 0.000 0.962 22 E CB -0.163 29.539 29.700 0.003 0.000 1.071 22 E HN 0.872 nan 8.360 nan 0.000 0.457 23 C N -1.197 118.148 119.300 0.074 0.000 2.705 23 C HA 0.511 4.977 4.460 0.010 0.000 0.365 23 C C 2.259 177.274 174.990 0.042 0.000 1.353 23 C CA 0.100 59.154 59.018 0.061 0.000 2.339 23 C CB 0.785 28.574 27.740 0.081 0.000 2.576 23 C HN 0.395 nan 8.230 nan 0.000 0.716 24 A N 1.603 124.433 122.820 0.017 0.000 1.940 24 A HA 0.122 4.449 4.320 0.010 0.000 0.219 24 A C 2.390 179.964 177.584 -0.017 0.000 1.176 24 A CA 2.551 54.582 52.037 -0.010 0.000 0.631 24 A CB -1.306 17.678 19.000 -0.026 0.000 0.814 24 A HN 1.647 nan 8.150 nan 0.000 0.446 25 A N -1.219 121.610 122.820 0.015 0.000 1.897 25 A HA -0.109 4.217 4.320 0.010 0.000 0.215 25 A C 2.289 179.901 177.584 0.047 0.000 1.181 25 A CA 1.578 53.626 52.037 0.018 0.000 0.620 25 A CB -1.117 17.927 19.000 0.073 0.000 0.821 25 A HN 0.592 nan 8.150 nan 0.000 0.443 26 C N -1.060 118.296 119.300 0.093 0.000 2.466 26 C HA 0.151 4.617 4.460 0.010 0.000 0.278 26 C C 3.304 178.323 174.990 0.049 0.000 1.288 26 C CA 0.587 59.657 59.018 0.087 0.000 1.722 26 C CB -1.220 26.585 27.740 0.108 0.000 2.017 26 C HN 0.696 nan 8.230 nan 0.000 0.488 27 A N 0.709 123.546 122.820 0.030 0.000 1.902 27 A HA -0.234 4.092 4.320 0.010 0.000 0.217 27 A C 2.262 179.843 177.584 -0.005 0.000 1.181 27 A CA 1.882 53.926 52.037 0.012 0.000 0.623 27 A CB -0.652 18.348 19.000 0.001 0.000 0.818 27 A HN 0.661 nan 8.150 nan 0.000 0.443 28 R N -0.337 120.139 120.500 -0.040 0.000 2.081 28 R HA -0.102 4.244 4.340 0.010 0.000 0.235 28 R C 2.227 178.516 176.300 -0.018 0.000 1.131 28 R CA 1.504 57.547 56.100 -0.095 0.000 0.960 28 R CB -0.415 29.733 30.300 -0.254 0.000 0.856 28 R HN 0.421 nan 8.270 nan 0.000 0.436 29 A N 0.929 123.770 122.820 0.035 0.000 1.969 29 A HA -0.114 4.212 4.320 0.010 0.000 0.218 29 A C 2.114 179.756 177.584 0.097 0.000 1.169 29 A CA 1.136 53.246 52.037 0.121 0.000 0.635 29 A CB -0.344 18.731 19.000 0.126 0.000 0.810 29 A HN 0.354 nan 8.150 nan 0.000 0.445 30 R N -1.067 119.472 120.500 0.066 0.000 2.073 30 R HA -0.052 4.294 4.340 0.010 0.000 0.229 30 R C 2.506 178.838 176.300 0.053 0.000 1.120 30 R CA 1.393 57.528 56.100 0.058 0.000 0.967 30 R CB -0.264 30.064 30.300 0.047 0.000 0.862 30 R HN 0.539 nan 8.270 nan 0.000 0.436 31 R N 0.450 120.977 120.500 0.044 0.000 2.073 31 R HA 0.007 4.353 4.340 0.010 0.000 0.229 31 R C -0.123 176.213 176.300 0.060 0.000 1.120 31 R CA 1.133 57.256 56.100 0.039 0.000 0.967 31 R CB 0.286 30.598 30.300 0.019 0.000 0.862 31 R HN -0.010 nan 8.270 nan 0.000 0.436 32 S N 1.017 116.776 115.700 0.099 0.000 2.532 32 S HA 0.272 4.748 4.470 0.010 0.000 0.256 32 S C -2.290 172.419 174.600 0.183 0.000 1.298 32 S CA -1.239 57.054 58.200 0.155 0.000 1.166 32 S CB 2.020 65.370 63.200 0.251 0.000 1.022 32 S HN 0.118 nan 8.310 nan 0.000 0.480 33 P HA -0.172 nan 4.420 nan 0.000 0.225 33 P C 1.753 179.087 177.300 0.056 0.000 1.148 33 P CA 0.714 63.863 63.100 0.081 0.000 0.779 33 P CB 0.100 31.830 31.700 0.051 0.000 0.780 34 Q N -1.452 118.345 119.800 -0.004 0.000 2.437 34 Q HA -0.164 4.182 4.340 0.010 0.000 0.210 34 Q C 0.795 176.667 176.000 -0.213 0.000 0.972 34 Q CA 1.540 57.266 55.803 -0.130 0.000 0.903 34 Q CB -1.068 27.519 28.738 -0.252 0.000 0.967 34 Q HN 0.343 nan 8.270 nan 0.000 0.486 35 Y N 0.995 121.306 120.300 0.019 0.000 2.466 35 Y HA 0.266 4.820 4.550 0.008 0.000 0.272 35 Y C 0.748 176.677 175.900 0.047 0.000 1.169 35 Y CA -0.461 57.656 58.100 0.028 0.000 1.285 35 Y CB 0.431 38.898 38.460 0.012 0.000 1.078 35 Y HN -0.025 nan 8.280 nan 0.000 0.523 36 R N 1.281 121.873 120.500 0.154 0.000 2.643 36 R HA 0.247 4.593 4.340 0.010 0.000 0.270 36 R C -0.180 176.180 176.300 0.099 0.000 1.061 36 R CA 0.145 56.314 56.100 0.115 0.000 1.107 36 R CB 0.391 30.742 30.300 0.086 0.000 0.999 36 R HN 0.096 nan 8.270 nan 0.000 0.460 37 R N 2.494 123.042 120.500 0.081 0.000 2.422 37 R HA 0.151 4.498 4.340 0.010 0.000 0.307 37 R C -0.413 175.904 176.300 0.028 0.000 1.004 37 R CA -0.530 55.606 56.100 0.059 0.000 0.882 37 R CB 1.841 32.176 30.300 0.057 0.000 1.164 37 R HN 0.543 nan 8.270 nan 0.000 0.489 38 Q N 2.425 122.240 119.800 0.026 0.000 2.316 38 Q HA 0.273 4.619 4.340 0.010 0.000 0.215 38 Q C -2.196 173.784 176.000 -0.034 0.000 1.020 38 Q CA -1.977 53.831 55.803 0.007 0.000 0.970 38 Q CB 0.414 29.166 28.738 0.023 0.000 1.187 38 Q HN 0.186 nan 8.270 nan 0.000 0.546 39 P HA -0.087 nan 4.420 nan 0.000 0.265 39 P C -0.601 176.639 177.300 -0.100 0.000 1.193 39 P CA -0.016 62.998 63.100 -0.143 0.000 0.765 39 P CB 0.307 31.895 31.700 -0.186 0.000 0.823 40 C N 4.916 124.146 119.300 -0.117 0.000 2.531 40 C HA 0.300 4.766 4.460 0.010 0.000 0.401 40 C C 0.383 175.508 174.990 0.226 0.000 1.473 40 C CA 0.876 59.950 59.018 0.094 0.000 1.472 40 C CB -2.651 25.243 27.740 0.257 0.000 2.429 40 C HN 0.684 nan 8.230 nan 0.000 0.620 41 S N 4.276 120.170 115.700 0.323 0.000 2.578 41 S HA 0.856 5.332 4.470 0.010 0.000 0.272 41 S C -0.697 174.054 174.600 0.252 0.000 1.145 41 S CA -0.146 58.201 58.200 0.245 0.000 0.835 41 S CB 1.131 64.378 63.200 0.078 0.000 1.104 41 S HN 1.450 nan 8.310 nan 0.000 0.458 42 G N -0.329 108.434 108.800 -0.061 0.000 2.690 42 G HA2 0.668 4.634 3.960 0.010 0.000 0.291 42 G HA3 0.668 4.634 3.960 0.010 0.000 0.291 42 G C -1.931 172.854 174.900 -0.191 0.000 1.403 42 G CA -0.835 44.200 45.100 -0.109 0.000 0.864 42 G HN 1.127 nan 8.290 nan 0.000 0.480 43 V N 0.589 120.448 119.914 -0.092 0.000 2.483 43 V HA 0.483 4.609 4.120 0.010 0.000 0.297 43 V C -0.333 175.719 176.094 -0.071 0.000 1.027 43 V CA -0.661 61.580 62.300 -0.097 0.000 0.855 43 V CB 1.541 33.395 31.823 0.051 0.000 0.995 43 V HN 0.600 nan 8.190 nan 0.000 0.424 44 V N 5.438 125.278 119.914 -0.123 0.000 2.394 44 V HA 0.479 4.605 4.120 0.010 0.000 0.282 44 V C -0.020 176.063 176.094 -0.019 0.000 1.031 44 V CA -0.790 61.469 62.300 -0.068 0.000 0.881 44 V CB 1.615 33.366 31.823 -0.119 0.000 0.982 44 V HN 0.801 nan 8.190 nan 0.000 0.451 45 K N 4.941 125.365 120.400 0.040 0.000 2.394 45 K HA 0.516 4.842 4.320 0.010 0.000 0.260 45 K C -1.368 175.318 176.600 0.143 0.000 0.967 45 K CA -0.444 55.885 56.287 0.070 0.000 0.855 45 K CB 1.934 34.472 32.500 0.063 0.000 1.101 45 K HN 0.541 nan 8.250 nan 0.000 0.433 46 F N 5.170 125.095 119.950 -0.042 0.000 2.445 46 F HA 0.295 4.827 4.527 0.009 0.000 0.348 46 F C 0.341 176.122 175.800 -0.032 0.000 1.125 46 F CA -0.415 57.560 58.000 -0.041 0.000 0.983 46 F CB 0.110 39.072 39.000 -0.063 0.000 1.198 46 F HN 0.633 nan 8.300 nan 0.000 0.436 47 N N 3.236 121.651 118.700 -0.474 0.000 1.347 47 N HA -0.346 4.400 4.740 0.010 0.000 0.141 47 N C 0.612 176.013 175.510 -0.181 0.000 0.677 47 N CA 2.111 54.924 53.050 -0.395 0.000 1.016 47 N CB -0.843 37.289 38.487 -0.593 0.000 1.268 47 N HN 0.666 nan 8.380 nan 0.000 0.487 48 D N 1.085 121.392 120.400 -0.155 0.000 2.333 48 D HA 0.393 5.039 4.640 0.010 0.000 0.208 48 D C 0.388 176.671 176.300 -0.029 0.000 0.984 48 D CA 0.923 54.881 54.000 -0.069 0.000 0.873 48 D CB 0.020 40.784 40.800 -0.060 0.000 0.935 48 D HN 0.628 nan 8.370 nan 0.000 0.521 49 A N 0.442 123.245 122.820 -0.028 0.000 2.316 49 A HA 0.607 4.934 4.320 0.010 0.000 0.284 49 A C -0.264 177.329 177.584 0.015 0.000 1.115 49 A CA -0.308 51.730 52.037 0.002 0.000 0.812 49 A CB 0.479 19.492 19.000 0.021 0.000 1.064 49 A HN 0.117 nan 8.150 nan 0.000 0.489 50 I N 1.322 121.887 120.570 -0.009 0.000 2.466 50 I HA 0.342 4.518 4.170 0.010 0.000 0.289 50 I C -0.435 175.603 176.117 -0.130 0.000 1.026 50 I CA -0.222 61.047 61.300 -0.052 0.000 1.078 50 I CB 2.482 40.464 38.000 -0.032 0.000 1.249 50 I HN 0.545 nan 8.210 nan 0.000 0.429 51 T N 6.713 121.153 114.554 -0.192 0.000 2.792 51 T HA 0.498 4.854 4.350 0.010 0.000 0.280 51 T C -0.485 173.979 174.700 -0.394 0.000 0.990 51 T CA -0.483 61.462 62.100 -0.259 0.000 0.960 51 T CB 1.391 70.121 68.868 -0.231 0.000 0.939 51 T HN 0.093 nan 8.240 nan 0.000 0.439 52 L N 4.025 124.920 121.223 -0.548 0.000 2.255 52 L HA 0.460 4.806 4.340 0.010 0.000 0.289 52 L C -0.006 176.675 176.870 -0.314 0.000 1.046 52 L CA -0.205 54.285 54.840 -0.583 0.000 0.816 52 L CB 0.415 41.843 42.059 -1.052 0.000 1.197 52 L HN 0.633 nan 8.230 nan 0.000 0.427 53 I N 4.706 125.068 120.570 -0.346 0.000 2.308 53 I HA 0.176 4.352 4.170 0.010 0.000 0.293 53 I C -0.328 175.672 176.117 -0.194 0.000 1.078 53 I CA -0.289 60.781 61.300 -0.383 0.000 1.292 53 I CB 0.105 37.586 38.000 -0.865 0.000 1.423 53 I HN 0.603 nan 8.210 nan 0.000 0.493 54 D N 4.881 125.268 120.400 -0.022 0.000 10.852 54 D HA -0.192 4.454 4.640 0.010 0.000 0.361 54 D C -0.227 176.107 176.300 0.058 0.000 3.101 54 D CA 1.007 55.048 54.000 0.068 0.000 2.575 54 D CB -0.082 40.839 40.800 0.200 0.000 1.168 54 D HN 0.755 nan 8.370 nan 0.000 0.953 55 A N 0.126 122.950 122.820 0.006 0.000 2.897 55 A HA 0.601 4.928 4.320 0.010 0.000 0.230 55 A C 1.112 178.654 177.584 -0.070 0.000 0.896 55 A CA 0.672 52.695 52.037 -0.023 0.000 1.114 55 A CB 0.220 19.102 19.000 -0.197 0.000 1.230 55 A HN 0.640 nan 8.150 nan 0.000 0.481 56 G N -0.358 108.383 108.800 -0.099 0.000 2.777 56 G HA2 0.343 4.309 3.960 0.010 0.000 0.211 56 G HA3 0.343 4.309 3.960 0.010 0.000 0.211 56 G C 0.474 175.195 174.900 -0.299 0.000 1.149 56 G CA 0.235 45.222 45.100 -0.187 0.000 0.785 56 G HN 0.345 nan 8.290 nan 0.000 0.536 57 L N 0.429 121.545 121.223 -0.178 0.000 2.461 57 L HA 0.263 4.609 4.340 0.010 0.000 0.272 57 L C 1.009 177.760 176.870 -0.198 0.000 1.197 57 L CA 0.162 54.907 54.840 -0.159 0.000 0.836 57 L CB 0.854 42.910 42.059 -0.005 0.000 1.105 57 L HN 0.227 nan 8.230 nan 0.000 0.477 58 H N -0.302 118.799 119.070 0.052 0.000 2.551 58 H HA 0.063 4.623 4.556 0.007 0.000 0.271 58 H C 0.080 175.450 175.328 0.070 0.000 0.984 58 H CA 0.500 56.582 56.048 0.058 0.000 1.164 58 H CB 0.327 30.108 29.762 0.033 0.000 1.437 58 H HN 0.636 nan 8.280 nan 0.000 0.550 59 D N 0.061 120.553 120.400 0.153 0.000 2.538 59 D HA -0.004 4.642 4.640 0.010 0.000 0.231 59 D C 1.227 177.606 176.300 0.132 0.000 1.229 59 D CA -0.161 53.913 54.000 0.124 0.000 0.828 59 D CB -0.487 40.364 40.800 0.086 0.000 1.035 59 D HN 0.296 nan 8.370 nan 0.000 0.495 60 L N 0.418 121.748 121.223 0.177 0.000 2.127 60 L HA -0.114 4.232 4.340 0.010 0.000 0.211 60 L C 2.506 179.550 176.870 0.290 0.000 1.089 60 L CA 1.538 56.547 54.840 0.281 0.000 0.757 60 L CB -0.360 41.863 42.059 0.274 0.000 0.899 60 L HN 0.173 nan 8.230 nan 0.000 0.434 61 A N -0.499 122.449 122.820 0.214 0.000 2.015 61 A HA -0.172 4.154 4.320 0.010 0.000 0.219 61 A C 1.827 179.494 177.584 0.139 0.000 1.163 61 A CA 1.570 53.724 52.037 0.196 0.000 0.646 61 A CB -0.285 18.815 19.000 0.166 0.000 0.806 61 A HN 0.370 nan 8.150 nan 0.000 0.448 62 D N -0.577 119.880 120.400 0.094 0.000 2.249 62 D HA -0.020 4.626 4.640 0.010 0.000 0.205 62 D C 2.076 178.348 176.300 -0.045 0.000 0.962 62 D CA 0.735 54.754 54.000 0.032 0.000 0.860 62 D CB -0.191 40.623 40.800 0.022 0.000 0.955 62 D HN 0.452 nan 8.370 nan 0.000 0.505 63 R N -0.892 119.552 120.500 -0.092 0.000 2.127 63 R HA 0.061 4.407 4.340 0.010 0.000 0.217 63 R C 0.207 176.126 176.300 -0.635 0.000 1.074 63 R CA 0.613 56.458 56.100 -0.424 0.000 0.991 63 R CB 0.295 30.274 30.300 -0.535 0.000 0.895 63 R HN 0.109 nan 8.270 nan 0.000 0.450 64 W N -0.235 121.095 121.300 0.050 0.000 2.950 64 W HA 0.374 5.044 4.660 0.018 0.000 0.340 64 W C -0.454 176.149 176.519 0.140 0.000 1.139 64 W CA -0.859 56.550 57.345 0.107 0.000 1.188 64 W CB 1.392 30.929 29.460 0.128 0.000 1.426 64 W HN -0.205 nan 8.180 nan 0.000 0.531 65 S N 0.532 116.468 115.700 0.393 0.000 2.607 65 S HA 0.704 5.180 4.470 0.010 0.000 0.303 65 S C -2.827 171.895 174.600 0.203 0.000 1.086 65 S CA -1.925 56.421 58.200 0.244 0.000 0.995 65 S CB 1.649 64.933 63.200 0.141 0.000 1.084 65 S HN 0.130 nan 8.310 nan 0.000 0.507 66 P HA 0.267 nan 4.420 nan 0.000 0.261 66 P C 1.008 178.247 177.300 -0.101 0.000 1.183 66 P CA 1.422 64.504 63.100 -0.030 0.000 0.761 66 P CB 0.072 31.770 31.700 -0.003 0.000 0.785 67 G N 2.725 111.357 108.800 -0.281 0.000 2.175 67 G HA2 -0.294 3.672 3.960 0.010 0.000 0.244 67 G HA3 -0.294 3.672 3.960 0.010 0.000 0.244 67 G C 1.033 175.838 174.900 -0.158 0.000 0.982 67 G CA 0.440 45.398 45.100 -0.237 0.000 0.641 67 G HN 0.606 nan 8.290 nan 0.000 0.527 68 S N -0.515 115.152 115.700 -0.056 0.000 2.593 68 S HA 0.580 5.057 4.470 0.010 0.000 0.217 68 S C 0.611 175.354 174.600 0.238 0.000 0.966 68 S CA 0.667 58.965 58.200 0.165 0.000 0.914 68 S CB -0.347 63.070 63.200 0.361 0.000 0.776 68 S HN 1.603 nan 8.310 nan 0.000 0.523 69 F N -1.600 118.287 119.950 -0.105 0.000 2.643 69 F HA 0.827 5.361 4.527 0.011 0.000 0.314 69 F C 0.650 176.297 175.800 -0.255 0.000 1.096 69 F CA -1.423 56.407 58.000 -0.284 0.000 0.953 69 F CB 0.994 39.569 39.000 -0.708 0.000 1.345 69 F HN -0.361 nan 8.300 nan 0.000 0.468 70 Q N 0.166 119.882 119.800 -0.140 0.000 2.226 70 Q HA 0.191 4.537 4.340 0.010 0.000 0.199 70 Q C -0.359 175.539 176.000 -0.169 0.000 0.945 70 Q CA 1.237 56.935 55.803 -0.175 0.000 0.861 70 Q CB 0.145 28.832 28.738 -0.085 0.000 0.953 70 Q HN 0.693 nan 8.270 nan 0.000 0.490 71 Q N -1.501 118.269 119.800 -0.050 0.000 2.633 71 Q HA 0.289 4.635 4.340 0.010 0.000 0.289 71 Q C -1.323 174.657 176.000 -0.033 0.000 0.940 71 Q CA -0.604 55.203 55.803 0.007 0.000 0.785 71 Q CB 0.202 29.022 28.738 0.137 0.000 1.467 71 Q HN 0.029 nan 8.270 nan 0.000 0.401 72 F N 0.756 120.763 119.950 0.096 0.000 2.375 72 F HA 0.565 5.096 4.527 0.007 0.000 0.333 72 F C 0.080 175.884 175.800 0.005 0.000 1.104 72 F CA -0.757 57.232 58.000 -0.019 0.000 1.149 72 F CB 1.214 40.188 39.000 -0.044 0.000 1.190 72 F HN 0.449 nan 8.300 nan 0.000 0.533 73 L N 4.668 125.955 121.223 0.106 0.000 2.372 73 L HA 0.540 4.886 4.340 0.010 0.000 0.273 73 L C -1.474 175.400 176.870 0.006 0.000 0.989 73 L CA -0.370 54.462 54.840 -0.012 0.000 0.841 73 L CB 0.968 42.868 42.059 -0.265 0.000 1.225 73 L HN 0.438 nan 8.230 nan 0.000 0.414 74 L N 4.115 125.391 121.223 0.088 0.000 2.317 74 L HA 0.499 4.846 4.340 0.010 0.000 0.281 74 L C 1.337 178.349 176.870 0.237 0.000 1.024 74 L CA -0.263 54.621 54.840 0.072 0.000 0.810 74 L CB 1.863 43.852 42.059 -0.117 0.000 1.240 74 L HN 0.779 nan 8.230 nan 0.000 0.427 75 T N -2.639 112.071 114.554 0.261 0.000 2.894 75 T HA 0.031 4.387 4.350 0.010 0.000 0.258 75 T C 0.476 175.291 174.700 0.191 0.000 1.043 75 T CA 0.691 62.987 62.100 0.327 0.000 1.141 75 T CB -0.050 69.047 68.868 0.381 0.000 0.873 75 T HN 0.775 nan 8.240 nan 0.000 0.449 76 H N -1.757 117.216 119.070 -0.161 0.000 2.917 76 H HA 0.228 4.790 4.556 0.011 0.000 0.299 76 H C -1.492 173.671 175.328 -0.276 0.000 1.418 76 H CA -1.348 54.580 56.048 -0.199 0.000 1.138 76 H CB -0.080 29.579 29.762 -0.173 0.000 1.830 76 H HN 0.039 nan 8.280 nan 0.000 0.514 77 Y N -0.146 120.054 120.300 -0.167 0.000 2.625 77 Y HA 0.200 4.757 4.550 0.011 0.000 0.285 77 Y C 0.736 176.561 175.900 -0.126 0.000 1.168 77 Y CA -0.235 57.761 58.100 -0.172 0.000 1.250 77 Y CB -0.286 38.059 38.460 -0.192 0.000 1.130 77 Y HN 0.513 nan 8.280 nan 0.000 0.526 78 H N -0.258 118.724 119.070 -0.147 0.000 2.871 78 H HA -0.083 4.479 4.556 0.010 0.000 0.355 78 H C 1.515 176.877 175.328 0.057 0.000 1.092 78 H CA -0.278 55.771 56.048 0.001 0.000 1.420 78 H CB 0.975 30.796 29.762 0.098 0.000 1.400 78 H HN 0.199 nan 8.280 nan 0.000 0.604 79 M N 2.303 122.051 119.600 0.248 0.000 2.149 79 M HA -0.194 4.293 4.480 0.010 0.000 0.261 79 M C 1.564 177.943 176.300 0.132 0.000 1.064 79 M CA 1.723 57.125 55.300 0.170 0.000 1.102 79 M CB -0.146 32.520 32.600 0.111 0.000 1.369 79 M HN 0.757 nan 8.290 nan 0.000 0.408 80 D N -2.243 118.245 120.400 0.148 0.000 2.378 80 D HA -0.192 4.454 4.640 0.010 0.000 0.227 80 D C 1.122 177.314 176.300 -0.179 0.000 1.012 80 D CA 1.080 55.087 54.000 0.011 0.000 0.905 80 D CB -0.800 40.008 40.800 0.013 0.000 0.895 80 D HN 0.582 nan 8.370 nan 0.000 0.532 81 H N -0.388 118.679 119.070 -0.004 0.000 3.046 81 H HA 0.168 4.732 4.556 0.013 0.000 0.262 81 H C 1.485 176.756 175.328 -0.095 0.000 1.044 81 H CA 0.604 56.621 56.048 -0.050 0.000 1.209 81 H CB 1.634 31.305 29.762 -0.153 0.000 1.507 81 H HN 0.178 nan 8.280 nan 0.000 0.507 82 V N -1.283 118.650 119.914 0.031 0.000 3.382 82 V HA 0.011 4.137 4.120 0.010 0.000 0.296 82 V C 1.967 178.127 176.094 0.110 0.000 1.529 82 V CA 0.075 62.371 62.300 -0.007 0.000 1.048 82 V CB 0.678 32.483 31.823 -0.030 0.000 0.878 82 V HN 0.191 nan 8.190 nan 0.000 0.442 83 Q N 2.232 122.127 119.800 0.158 0.000 2.181 83 Q HA -0.065 4.281 4.340 0.010 0.000 0.205 83 Q C 1.945 178.108 176.000 0.272 0.000 0.980 83 Q CA 2.271 58.246 55.803 0.288 0.000 0.862 83 Q CB -0.789 28.038 28.738 0.147 0.000 0.905 83 Q HN 0.610 nan 8.270 nan 0.000 0.429 84 G N 1.485 110.326 108.800 0.067 0.000 2.509 84 G HA2 -0.080 3.886 3.960 0.010 0.000 0.218 84 G HA3 -0.080 3.886 3.960 0.010 0.000 0.218 84 G C 1.392 176.323 174.900 0.053 0.000 1.124 84 G CA 0.291 45.428 45.100 0.062 0.000 0.776 84 G HN 0.272 nan 8.290 nan 0.000 0.547 85 L N -0.897 120.297 121.223 -0.048 0.000 2.291 85 L HA 0.121 4.467 4.340 0.010 0.000 0.214 85 L C 2.404 179.175 176.870 -0.165 0.000 1.120 85 L CA 0.243 54.959 54.840 -0.207 0.000 0.799 85 L CB -0.339 41.499 42.059 -0.368 0.000 0.925 85 L HN 0.117 nan 8.230 nan 0.000 0.446 86 F N 0.580 120.523 119.950 -0.013 0.000 2.134 86 F HA -0.103 4.429 4.527 0.008 0.000 0.299 86 F C -0.145 175.672 175.800 0.029 0.000 1.097 86 F CA 1.439 59.440 58.000 0.002 0.000 1.264 86 F CB -1.640 37.405 39.000 0.075 0.000 1.001 86 F HN 0.132 nan 8.300 nan 0.000 0.479 87 P HA -0.054 nan 4.420 nan 0.000 0.221 87 P C 1.769 179.187 177.300 0.196 0.000 1.155 87 P CA 1.188 64.469 63.100 0.301 0.000 0.812 87 P CB -0.009 31.845 31.700 0.255 0.000 0.801 88 L N 0.111 121.395 121.223 0.102 0.000 2.131 88 L HA -0.136 4.210 4.340 0.010 0.000 0.210 88 L C 2.690 179.556 176.870 -0.007 0.000 1.092 88 L CA 1.367 56.260 54.840 0.090 0.000 0.759 88 L CB -0.821 41.306 42.059 0.113 0.000 0.903 88 L HN 0.033 nan 8.230 nan 0.000 0.435 89 R N -0.246 120.128 120.500 -0.209 0.000 2.193 89 R HA -0.181 4.165 4.340 0.010 0.000 0.229 89 R C 1.341 177.470 176.300 -0.286 0.000 1.110 89 R CA 1.469 57.354 56.100 -0.358 0.000 0.988 89 R CB -0.714 29.218 30.300 -0.613 0.000 0.871 89 R HN 0.402 nan 8.270 nan 0.000 0.458 90 W N 2.069 123.414 121.300 0.074 0.000 3.345 90 W HA 0.313 4.977 4.660 0.007 0.000 0.282 90 W C 1.008 177.561 176.519 0.057 0.000 1.302 90 W CA -0.449 56.934 57.345 0.064 0.000 1.724 90 W CB 0.107 29.606 29.460 0.064 0.000 1.104 90 W HN 0.170 nan 8.180 nan 0.000 0.694 91 G N 0.514 109.435 108.800 0.202 0.000 2.653 91 G HA2 0.339 4.305 3.960 0.010 0.000 0.265 91 G HA3 0.339 4.305 3.960 0.010 0.000 0.265 91 G C -0.704 174.265 174.900 0.116 0.000 1.237 91 G CA -0.437 44.755 45.100 0.153 0.000 0.946 91 G HN -0.169 nan 8.290 nan 0.000 0.522 92 V N 0.426 120.394 119.914 0.090 0.000 2.398 92 V HA 0.819 4.945 4.120 0.010 0.000 0.286 92 V C 0.741 176.860 176.094 0.041 0.000 1.026 92 V CA 0.792 63.131 62.300 0.064 0.000 0.868 92 V CB 0.451 32.309 31.823 0.059 0.000 0.982 92 V HN 1.533 nan 8.190 nan 0.000 0.443 93 G N 3.729 112.543 108.800 0.024 0.000 2.356 93 G HA2 0.152 4.118 3.960 0.010 0.000 0.300 93 G HA3 0.152 4.118 3.960 0.010 0.000 0.300 93 G C -1.685 173.205 174.900 -0.016 0.000 1.331 93 G CA -0.938 44.161 45.100 -0.000 0.000 0.905 93 G HN 0.483 nan 8.290 nan 0.000 0.587 94 D N 0.917 121.294 120.400 -0.037 0.000 2.368 94 D HA 0.420 5.066 4.640 0.010 0.000 0.240 94 D C -1.928 174.334 176.300 -0.063 0.000 1.169 94 D CA -0.247 53.725 54.000 -0.047 0.000 0.906 94 D CB 0.587 41.352 40.800 -0.058 0.000 1.187 94 D HN 0.117 nan 8.370 nan 0.000 0.435 95 P HA 0.112 nan 4.420 nan 0.000 0.266 95 P C -0.381 176.856 177.300 -0.105 0.000 1.195 95 P CA 0.230 63.287 63.100 -0.071 0.000 0.768 95 P CB 0.459 32.127 31.700 -0.052 0.000 0.838 96 I N 5.074 125.573 120.570 -0.119 0.000 2.330 96 I HA 0.270 4.446 4.170 0.010 0.000 0.289 96 I C -2.208 173.829 176.117 -0.132 0.000 1.001 96 I CA -2.777 58.439 61.300 -0.140 0.000 1.193 96 I CB 1.667 39.614 38.000 -0.087 0.000 1.345 96 I HN 0.107 nan 8.210 nan 0.000 0.461 97 P HA 0.063 nan 4.420 nan 0.000 0.268 97 P C -0.721 176.470 177.300 -0.182 0.000 1.204 97 P CA -0.056 62.843 63.100 -0.336 0.000 0.768 97 P CB 0.692 32.010 31.700 -0.637 0.000 0.842 98 V N 5.298 125.081 119.914 -0.219 0.000 2.326 98 V HA 0.259 4.385 4.120 0.010 0.000 0.281 98 V C -0.434 175.626 176.094 -0.057 0.000 1.015 98 V CA -0.555 61.704 62.300 -0.068 0.000 0.823 98 V CB -0.053 31.615 31.823 -0.258 0.000 1.009 98 V HN 0.413 nan 8.190 nan 0.000 0.436 99 Y N 2.883 123.199 120.300 0.027 0.000 2.299 99 Y HA 0.755 5.311 4.550 0.009 0.000 0.326 99 Y C 0.999 176.942 175.900 0.071 0.000 1.164 99 Y CA 0.613 58.714 58.100 0.001 0.000 1.234 99 Y CB 1.865 40.258 38.460 -0.111 0.000 1.219 99 Y HN 0.798 nan 8.280 nan 0.000 0.497 100 G N 2.298 111.248 108.800 0.252 0.000 2.342 100 G HA2 0.314 4.280 3.960 0.010 0.000 0.297 100 G HA3 0.314 4.280 3.960 0.010 0.000 0.297 100 G C -3.380 171.653 174.900 0.222 0.000 1.313 100 G CA -1.280 43.992 45.100 0.286 0.000 0.830 100 G HN 0.273 nan 8.290 nan 0.000 0.506 101 P HA 0.281 nan 4.420 nan 0.000 0.272 101 P C -2.419 174.846 177.300 -0.059 0.000 1.223 101 P CA -1.243 61.622 63.100 -0.391 0.000 0.784 101 P CB 0.840 31.960 31.700 -0.966 0.000 0.923 102 P HA 0.050 nan 4.420 nan 0.000 0.225 102 P C -0.092 177.190 177.300 -0.031 0.000 1.768 102 P CA 0.162 63.254 63.100 -0.014 0.000 0.943 102 P CB -0.368 31.340 31.700 0.014 0.000 1.936 103 D N 1.293 121.683 120.400 -0.017 0.000 2.417 103 D HA -0.023 4.623 4.640 0.010 0.000 0.250 103 D C 0.844 177.135 176.300 -0.015 0.000 1.166 103 D CA 0.204 54.171 54.000 -0.056 0.000 0.881 103 D CB 0.951 41.691 40.800 -0.101 0.000 1.164 103 D HN 0.231 nan 8.370 nan 0.000 0.467 104 E N 2.074 122.257 120.200 -0.029 0.000 2.358 104 E HA -0.104 4.253 4.350 0.010 0.000 0.195 104 E C 1.152 177.773 176.600 0.035 0.000 1.010 104 E CA 0.456 56.861 56.400 0.009 0.000 0.856 104 E CB 0.473 30.159 29.700 -0.023 0.000 0.795 104 E HN 0.512 nan 8.360 nan 0.000 0.504 105 Q N -0.514 119.218 119.800 -0.113 0.000 2.442 105 Q HA 0.151 4.497 4.340 0.010 0.000 0.228 105 Q C 1.320 176.879 176.000 -0.735 0.000 0.902 105 Q CA 0.857 56.511 55.803 -0.249 0.000 0.933 105 Q CB 0.965 29.579 28.738 -0.206 0.000 1.071 105 Q HN 0.230 nan 8.270 nan 0.000 0.562 106 G N 1.202 109.327 108.800 -1.125 0.000 2.509 106 G HA2 -0.306 3.660 3.960 0.010 0.000 0.259 106 G HA3 -0.306 3.660 3.960 0.010 0.000 0.259 106 G C -0.353 174.005 174.900 -0.904 0.000 1.169 106 G CA -0.085 43.810 45.100 -2.007 0.000 0.953 106 G HN 0.479 nan 8.290 nan 0.000 0.563 107 C N 0.619 119.526 119.300 -0.655 0.000 2.446 107 C HA 0.651 5.117 4.460 0.010 0.000 0.329 107 C C 0.674 175.651 174.990 -0.023 0.000 1.166 107 C CA 1.171 60.102 59.018 -0.145 0.000 1.341 107 C CB 0.343 28.164 27.740 0.135 0.000 1.970 107 C HN 1.724 nan 8.230 nan 0.000 0.452 108 D N 2.880 123.289 120.400 0.014 0.000 3.417 108 D HA -0.266 4.380 4.640 0.010 0.000 0.163 108 D C 0.394 176.722 176.300 0.047 0.000 1.070 108 D CA 2.477 56.526 54.000 0.081 0.000 1.047 108 D CB -0.133 40.778 40.800 0.185 0.000 0.514 108 D HN 0.817 nan 8.370 nan 0.000 0.532 109 D N 0.099 120.610 120.400 0.185 0.000 2.460 109 D HA 0.102 4.748 4.640 0.010 0.000 0.229 109 D C 1.896 178.237 176.300 0.069 0.000 1.170 109 D CA -0.044 54.040 54.000 0.139 0.000 0.827 109 D CB -0.659 40.315 40.800 0.290 0.000 0.973 109 D HN 0.508 nan 8.370 nan 0.000 0.496 110 L N -0.536 120.618 121.223 -0.116 0.000 2.012 110 L HA -0.177 4.169 4.340 0.010 0.000 0.210 110 L C 1.897 178.720 176.870 -0.078 0.000 1.073 110 L CA 1.091 55.778 54.840 -0.255 0.000 0.748 110 L CB -0.457 41.265 42.059 -0.561 0.000 0.891 110 L HN 0.062 nan 8.230 nan 0.000 0.431 111 F N 0.467 120.194 119.950 -0.371 0.000 2.206 111 F HA -0.117 4.416 4.527 0.010 0.000 0.298 111 F C 2.441 178.128 175.800 -0.189 0.000 1.090 111 F CA 0.944 58.748 58.000 -0.328 0.000 1.323 111 F CB -0.785 37.995 39.000 -0.365 0.000 1.028 111 F HN 0.024 nan 8.300 nan 0.000 0.492 112 K N -1.092 119.295 120.400 -0.021 0.000 2.103 112 K HA -0.086 4.240 4.320 0.010 0.000 0.204 112 K C 0.130 176.487 176.600 -0.406 0.000 1.052 112 K CA 1.127 57.271 56.287 -0.238 0.000 0.945 112 K CB -0.081 32.223 32.500 -0.327 0.000 0.722 112 K HN 0.175 nan 8.250 nan 0.000 0.443 113 H N -0.119 119.003 119.070 0.088 0.000 2.380 113 H HA 0.144 4.707 4.556 0.010 0.000 0.231 113 H C -2.147 173.150 175.328 -0.052 0.000 1.415 113 H CA -1.762 54.337 56.048 0.083 0.000 1.433 113 H CB 1.066 30.960 29.762 0.220 0.000 1.544 113 H HN 0.098 nan 8.280 nan 0.000 0.503 114 P HA 0.040 nan 4.420 nan 0.000 0.240 114 P C 1.224 178.468 177.300 -0.093 0.000 1.190 114 P CA 1.033 64.192 63.100 0.098 0.000 0.781 114 P CB 1.134 32.980 31.700 0.243 0.000 0.931 115 G N 2.119 110.867 108.800 -0.088 0.000 2.622 115 G HA2 -0.346 3.620 3.960 0.010 0.000 0.307 115 G HA3 -0.346 3.620 3.960 0.010 0.000 0.307 115 G C 0.637 175.508 174.900 -0.049 0.000 1.226 115 G CA 0.778 45.831 45.100 -0.077 0.000 0.997 115 G HN 0.365 nan 8.290 nan 0.000 0.551 116 L N -0.067 121.116 121.223 -0.066 0.000 2.599 116 L HA 0.559 4.905 4.340 0.010 0.000 0.230 116 L C 1.214 178.013 176.870 -0.118 0.000 1.141 116 L CA 0.504 55.308 54.840 -0.060 0.000 0.877 116 L CB -0.720 41.322 42.059 -0.027 0.000 1.009 116 L HN 0.401 nan 8.230 nan 0.000 0.447 117 L N 1.362 122.467 121.223 -0.196 0.000 2.331 117 L HA 0.315 4.661 4.340 0.010 0.000 0.278 117 L C -0.195 176.430 176.870 -0.408 0.000 1.106 117 L CA -0.067 54.545 54.840 -0.379 0.000 0.824 117 L CB 0.619 42.292 42.059 -0.643 0.000 1.142 117 L HN 0.046 nan 8.230 nan 0.000 0.443 118 D N 2.613 122.787 120.400 -0.377 0.000 2.473 118 D HA 0.200 4.846 4.640 0.010 0.000 0.226 118 D C 0.176 176.329 176.300 -0.244 0.000 1.089 118 D CA -0.366 53.500 54.000 -0.224 0.000 0.883 118 D CB 0.653 41.414 40.800 -0.064 0.000 1.029 118 D HN 0.235 nan 8.370 nan 0.000 0.517 119 F N 1.193 121.085 119.950 -0.097 0.000 2.797 119 F HA 0.002 4.535 4.527 0.009 0.000 0.302 119 F C 2.481 178.134 175.800 -0.245 0.000 1.130 119 F CA 0.053 57.970 58.000 -0.138 0.000 1.387 119 F CB -0.066 38.797 39.000 -0.229 0.000 1.107 119 F HN 0.325 nan 8.300 nan 0.000 0.577 120 S N -1.404 114.202 115.700 -0.157 0.000 2.507 120 S HA -0.143 4.333 4.470 0.010 0.000 0.235 120 S C 0.996 175.377 174.600 -0.365 0.000 0.988 120 S CA 0.582 58.609 58.200 -0.288 0.000 0.944 120 S CB -0.811 62.184 63.200 -0.342 0.000 0.762 120 S HN 0.426 nan 8.310 nan 0.000 0.526 121 H N 3.579 122.488 119.070 -0.267 0.000 3.001 121 H HA 0.167 4.729 4.556 0.011 0.000 0.248 121 H C 0.565 175.741 175.328 -0.252 0.000 1.663 121 H CA 0.577 56.387 56.048 -0.398 0.000 1.258 121 H CB -1.042 28.151 29.762 -0.947 0.000 1.547 121 H HN 0.578 nan 8.280 nan 0.000 0.557 122 T N -0.928 113.581 114.554 -0.075 0.000 2.926 122 T HA 0.326 4.683 4.350 0.010 0.000 0.307 122 T C 0.893 175.598 174.700 0.008 0.000 1.059 122 T CA -0.726 61.375 62.100 0.002 0.000 1.122 122 T CB 1.481 70.344 68.868 -0.008 0.000 0.972 122 T HN 0.184 nan 8.240 nan 0.000 0.545 123 V N -0.635 119.335 119.914 0.094 0.000 3.113 123 V HA 0.789 4.916 4.120 0.010 0.000 0.316 123 V C -0.702 175.525 176.094 0.221 0.000 1.125 123 V CA -1.256 61.085 62.300 0.069 0.000 1.026 123 V CB 1.724 33.506 31.823 -0.068 0.000 1.080 123 V HN 1.026 nan 8.190 nan 0.000 0.444 124 E N 1.207 121.465 120.200 0.097 0.000 2.266 124 E HA 0.487 4.844 4.350 0.010 0.000 0.268 124 E C -2.892 173.588 176.600 -0.200 0.000 0.879 124 E CA -2.322 54.099 56.400 0.035 0.000 0.762 124 E CB 2.353 32.080 29.700 0.046 0.000 1.199 124 E HN 0.574 nan 8.360 nan 0.000 0.422 125 P HA -0.082 nan 4.420 nan 0.000 0.261 125 P C -0.701 176.393 177.300 -0.343 0.000 1.183 125 P CA 0.641 63.340 63.100 -0.668 0.000 0.761 125 P CB -0.047 31.428 31.700 -0.375 0.000 0.785 126 F N 0.032 119.783 119.950 -0.332 0.000 2.871 126 F HA -0.207 4.327 4.527 0.011 0.000 0.326 126 F C 0.287 176.014 175.800 -0.122 0.000 0.675 126 F CA 0.330 58.155 58.000 -0.293 0.000 1.188 126 F CB -2.201 36.643 39.000 -0.259 0.000 1.567 126 F HN 0.065 nan 8.300 nan 0.000 0.325 127 V N 1.766 121.698 119.914 0.029 0.000 2.333 127 V HA 0.403 4.529 4.120 0.010 0.000 0.274 127 V C 0.594 176.775 176.094 0.146 0.000 1.028 127 V CA -1.057 61.298 62.300 0.091 0.000 0.851 127 V CB 1.279 33.153 31.823 0.085 0.000 1.000 127 V HN 0.026 nan 8.190 nan 0.000 0.456 128 V N 6.864 126.853 119.914 0.126 0.000 2.763 128 V HA 0.235 4.361 4.120 0.010 0.000 0.306 128 V C -0.019 176.198 176.094 0.206 0.000 1.059 128 V CA 0.341 62.705 62.300 0.107 0.000 1.138 128 V CB 0.180 32.027 31.823 0.040 0.000 0.940 128 V HN 0.786 nan 8.190 nan 0.000 0.489 129 F N 1.165 121.104 119.950 -0.018 0.000 2.620 129 F HA 0.705 5.238 4.527 0.009 0.000 0.320 129 F C -0.594 175.155 175.800 -0.086 0.000 1.069 129 F CA -1.205 56.778 58.000 -0.028 0.000 0.953 129 F CB 1.727 40.729 39.000 0.003 0.000 1.322 129 F HN 0.430 nan 8.300 nan 0.000 0.479 130 D N 2.535 122.932 120.400 -0.006 0.000 2.308 130 D HA 0.381 5.027 4.640 0.010 0.000 0.242 130 D C -1.402 174.827 176.300 -0.118 0.000 1.059 130 D CA -0.270 53.659 54.000 -0.118 0.000 0.830 130 D CB 1.831 42.618 40.800 -0.022 0.000 1.161 130 D HN 0.707 nan 8.370 nan 0.000 0.494 131 L N 4.213 125.306 121.223 -0.217 0.000 2.337 131 L HA 0.168 4.514 4.340 0.010 0.000 0.269 131 L C -0.019 176.823 176.870 -0.047 0.000 1.018 131 L CA -0.580 54.159 54.840 -0.169 0.000 0.876 131 L CB 1.057 42.945 42.059 -0.286 0.000 1.236 131 L HN 0.444 nan 8.230 nan 0.000 0.436 132 Q N 1.899 121.706 119.800 0.011 0.000 2.434 132 Q HA -0.251 4.095 4.340 0.010 0.000 0.299 132 Q C 1.121 177.240 176.000 0.197 0.000 1.286 132 Q CA 1.199 57.048 55.803 0.077 0.000 0.872 132 Q CB -1.521 27.260 28.738 0.071 0.000 1.193 132 Q HN 1.099 nan 8.270 nan 0.000 0.466 133 G N -2.357 106.522 108.800 0.132 0.000 2.232 133 G HA2 -0.300 3.666 3.960 0.010 0.000 0.226 133 G HA3 -0.300 3.666 3.960 0.010 0.000 0.226 133 G C -0.185 174.698 174.900 -0.028 0.000 0.996 133 G CA -0.204 45.018 45.100 0.203 0.000 0.626 133 G HN 0.481 nan 8.290 nan 0.000 0.509 134 L N 2.141 123.205 121.223 -0.265 0.000 2.360 134 L HA 0.586 4.932 4.340 0.010 0.000 0.276 134 L C 0.147 176.760 176.870 -0.429 0.000 1.121 134 L CA -0.595 53.857 54.840 -0.647 0.000 0.845 134 L CB 0.907 42.585 42.059 -0.636 0.000 1.143 134 L HN 0.209 nan 8.230 nan 0.000 0.452 135 Q N 4.924 124.488 119.800 -0.393 0.000 2.314 135 Q HA 0.403 4.749 4.340 0.010 0.000 0.257 135 Q C -0.994 174.786 176.000 -0.368 0.000 0.975 135 Q CA -0.247 55.366 55.803 -0.317 0.000 0.933 135 Q CB 1.567 30.180 28.738 -0.207 0.000 1.195 135 Q HN 0.463 nan 8.270 nan 0.000 0.426 136 V N 2.527 122.115 119.914 -0.543 0.000 2.448 136 V HA 0.473 4.599 4.120 0.010 0.000 0.295 136 V C -0.092 175.770 176.094 -0.387 0.000 1.025 136 V CA -0.665 61.272 62.300 -0.604 0.000 0.859 136 V CB 2.032 33.118 31.823 -1.228 0.000 0.988 136 V HN 0.674 nan 8.190 nan 0.000 0.431 137 T N 6.913 121.405 114.554 -0.102 0.000 2.791 137 T HA 0.437 4.793 4.350 0.010 0.000 0.288 137 T C -2.767 171.900 174.700 -0.055 0.000 0.999 137 T CA -1.394 60.678 62.100 -0.046 0.000 0.952 137 T CB 1.776 70.608 68.868 -0.061 0.000 0.938 137 T HN 0.381 nan 8.240 nan 0.000 0.444 138 P HA 0.316 nan 4.420 nan 0.000 0.271 138 P C -0.923 175.815 177.300 -0.936 0.000 1.216 138 P CA -0.328 62.511 63.100 -0.435 0.000 0.771 138 P CB 0.463 31.875 31.700 -0.480 0.000 0.864 139 L N 5.708 126.390 121.223 -0.902 0.000 2.372 139 L HA 0.424 4.770 4.340 0.010 0.000 0.273 139 L C -2.446 174.068 176.870 -0.593 0.000 0.989 139 L CA -2.644 51.692 54.840 -0.841 0.000 0.841 139 L CB 2.084 43.868 42.059 -0.459 0.000 1.225 139 L HN 0.106 nan 8.230 nan 0.000 0.414 140 P HA 0.157 nan 4.420 nan 0.000 0.268 140 P C -0.654 176.611 177.300 -0.059 0.000 1.204 140 P CA 0.273 63.286 63.100 -0.145 0.000 0.768 140 P CB 0.658 32.313 31.700 -0.075 0.000 0.842 141 L N 2.380 123.603 121.223 0.000 0.000 2.298 141 L HA 0.458 4.804 4.340 0.010 0.000 0.268 141 L C 0.820 177.686 176.870 -0.007 0.000 1.010 141 L CA -0.812 54.010 54.840 -0.032 0.000 0.812 141 L CB 1.250 43.255 42.059 -0.090 0.000 1.331 141 L HN 0.336 nan 8.230 nan 0.000 0.450 142 N N -0.030 118.661 118.700 -0.015 0.000 2.527 142 N HA 0.286 5.032 4.740 0.010 0.000 0.236 142 N C -1.332 174.198 175.510 0.033 0.000 0.999 142 N CA -0.219 52.833 53.050 0.004 0.000 0.935 142 N CB 0.461 38.948 38.487 -0.001 0.000 1.132 142 N HN 0.556 nan 8.380 nan 0.000 0.511 143 H N 0.282 119.276 119.070 -0.126 0.000 3.014 143 H HA 0.164 4.726 4.556 0.010 0.000 0.337 143 H C 0.456 175.721 175.328 -0.105 0.000 1.320 143 H CA -0.411 55.535 56.048 -0.168 0.000 1.128 143 H CB 1.470 31.063 29.762 -0.283 0.000 1.862 143 H HN 0.371 nan 8.280 nan 0.000 0.536 144 S N 0.569 115.945 115.700 -0.539 0.000 2.515 144 S HA 0.121 4.597 4.470 0.010 0.000 0.231 144 S C 0.460 174.946 174.600 -0.190 0.000 0.987 144 S CA 0.392 58.427 58.200 -0.274 0.000 0.936 144 S CB 0.053 63.129 63.200 -0.207 0.000 0.766 144 S HN 0.323 nan 8.310 nan 0.000 0.528 145 K N 0.702 120.954 120.400 -0.246 0.000 2.238 145 K HA 0.415 4.741 4.320 0.010 0.000 0.239 145 K C -0.821 175.725 176.600 -0.090 0.000 0.987 145 K CA -1.102 55.086 56.287 -0.165 0.000 0.857 145 K CB 1.510 33.854 32.500 -0.260 0.000 1.154 145 K HN 0.181 nan 8.250 nan 0.000 0.439 146 L N 1.694 122.870 121.223 -0.079 0.000 2.562 146 L HA 0.058 4.404 4.340 0.010 0.000 0.271 146 L C -0.754 176.028 176.870 -0.147 0.000 1.167 146 L CA 1.310 56.088 54.840 -0.103 0.000 0.917 146 L CB -0.290 41.692 42.059 -0.127 0.000 1.187 146 L HN 0.482 nan 8.230 nan 0.000 0.482 147 T N 5.989 120.458 114.554 -0.141 0.000 2.928 147 T HA 0.530 4.886 4.350 0.010 0.000 0.296 147 T C -0.952 173.757 174.700 0.014 0.000 1.000 147 T CA -0.257 61.753 62.100 -0.151 0.000 0.989 147 T CB 0.727 69.437 68.868 -0.265 0.000 1.005 147 T HN 0.154 nan 8.240 nan 0.000 0.442 148 F N 1.638 121.492 119.950 -0.161 0.000 2.469 148 F HA 0.721 5.254 4.527 0.010 0.000 0.332 148 F C 0.917 176.424 175.800 -0.488 0.000 1.103 148 F CA -1.435 56.348 58.000 -0.363 0.000 0.979 148 F CB 1.469 40.193 39.000 -0.460 0.000 1.137 148 F HN 0.698 nan 8.300 nan 0.000 0.463 149 G N 1.232 109.854 108.800 -0.297 0.000 2.537 149 G HA2 0.517 4.484 3.960 0.010 0.000 0.297 149 G HA3 0.517 4.484 3.960 0.010 0.000 0.297 149 G C -2.122 172.383 174.900 -0.658 0.000 1.310 149 G CA -0.336 44.613 45.100 -0.252 0.000 1.027 149 G HN 0.433 nan 8.290 nan 0.000 0.505 150 Y N -1.570 118.819 120.300 0.148 0.000 2.470 150 Y HA 0.425 4.981 4.550 0.010 0.000 0.341 150 Y C -0.368 175.569 175.900 0.062 0.000 1.021 150 Y CA -0.789 57.348 58.100 0.061 0.000 1.025 150 Y CB 2.311 40.804 38.460 0.056 0.000 1.266 150 Y HN 0.473 nan 8.280 nan 0.000 0.448 151 L N 4.442 125.754 121.223 0.148 0.000 2.292 151 L HA 0.585 4.931 4.340 0.010 0.000 0.284 151 L C -1.235 175.661 176.870 0.043 0.000 1.065 151 L CA -0.207 54.710 54.840 0.129 0.000 0.806 151 L CB 0.430 42.607 42.059 0.197 0.000 1.175 151 L HN 0.552 nan 8.230 nan 0.000 0.431 152 L N 5.135 126.364 121.223 0.011 0.000 2.313 152 L HA 0.618 4.964 4.340 0.010 0.000 0.283 152 L C -0.446 176.354 176.870 -0.117 0.000 1.013 152 L CA -0.449 54.331 54.840 -0.100 0.000 0.816 152 L CB 1.626 43.630 42.059 -0.091 0.000 1.236 152 L HN 0.615 nan 8.230 nan 0.000 0.419 153 E N 1.902 121.987 120.200 -0.191 0.000 2.292 153 E HA 0.602 4.959 4.350 0.010 0.000 0.272 153 E C -1.465 174.979 176.600 -0.260 0.000 0.881 153 E CA -0.452 55.843 56.400 -0.175 0.000 0.754 153 E CB 2.605 32.225 29.700 -0.132 0.000 1.201 153 E HN 0.481 nan 8.360 nan 0.000 0.425 154 T N 2.027 116.463 114.554 -0.197 0.000 3.041 154 T HA 0.510 4.866 4.350 0.010 0.000 0.321 154 T C -0.880 173.811 174.700 -0.014 0.000 1.184 154 T CA 0.392 62.397 62.100 -0.158 0.000 1.050 154 T CB 1.078 69.810 68.868 -0.227 0.000 1.159 154 T HN 1.088 nan 8.240 nan 0.000 0.469 155 A N 3.791 126.634 122.820 0.038 0.000 2.560 155 A HA -0.159 4.167 4.320 0.010 0.000 0.299 155 A C 0.701 178.405 177.584 0.200 0.000 1.484 155 A CA 2.147 54.267 52.037 0.138 0.000 0.749 155 A CB -2.704 16.372 19.000 0.127 0.000 1.072 155 A HN 1.851 nan 8.150 nan 0.000 0.426 156 H N -2.047 117.015 119.070 -0.012 0.000 3.141 156 H HA -0.175 4.387 4.556 0.010 0.000 0.260 156 H C 0.550 175.868 175.328 -0.016 0.000 1.132 156 H CA 1.348 57.386 56.048 -0.017 0.000 1.171 156 H CB -1.923 27.831 29.762 -0.012 0.000 1.274 156 H HN 0.846 nan 8.280 nan 0.000 0.329 157 S N 0.602 116.337 115.700 0.058 0.000 2.480 157 S HA 0.644 5.120 4.470 0.010 0.000 0.286 157 S C 0.428 175.021 174.600 -0.010 0.000 1.180 157 S CA -0.876 57.342 58.200 0.030 0.000 1.075 157 S CB 1.809 65.031 63.200 0.037 0.000 0.996 157 S HN 0.264 nan 8.310 nan 0.000 0.487 158 R N 1.686 122.184 120.500 -0.003 0.000 2.538 158 R HA 0.642 4.988 4.340 0.010 0.000 0.292 158 R C -1.655 174.653 176.300 0.013 0.000 1.008 158 R CA -0.617 55.478 56.100 -0.008 0.000 0.896 158 R CB 1.926 32.220 30.300 -0.010 0.000 1.187 158 R HN 0.385 nan 8.270 nan 0.000 0.440 159 V N 1.767 121.696 119.914 0.025 0.000 2.588 159 V HA 0.661 4.787 4.120 0.010 0.000 0.304 159 V C -0.452 175.701 176.094 0.098 0.000 1.042 159 V CA -0.904 61.431 62.300 0.058 0.000 0.877 159 V CB 1.875 33.740 31.823 0.070 0.000 0.996 159 V HN 0.910 nan 8.190 nan 0.000 0.425 160 A N 4.616 127.501 122.820 0.109 0.000 2.317 160 A HA 0.715 5.042 4.320 0.010 0.000 0.327 160 A C -0.967 176.737 177.584 0.200 0.000 1.178 160 A CA -0.540 51.585 52.037 0.147 0.000 0.817 160 A CB 1.037 20.098 19.000 0.103 0.000 1.189 160 A HN 0.952 nan 8.150 nan 0.000 0.489 161 W N 4.871 126.214 121.300 0.073 0.000 2.296 161 W HA 0.557 5.221 4.660 0.007 0.000 0.316 161 W C -2.056 174.503 176.519 0.068 0.000 1.022 161 W CA -0.646 56.753 57.345 0.090 0.000 1.324 161 W CB 1.178 30.723 29.460 0.142 0.000 1.227 161 W HN 0.527 nan 8.180 nan 0.000 0.409 162 L N 6.413 127.546 121.223 -0.151 0.000 2.556 162 L HA 0.241 4.587 4.340 0.010 0.000 0.243 162 L C -0.029 176.746 176.870 -0.158 0.000 1.331 162 L CA -0.110 54.680 54.840 -0.083 0.000 0.927 162 L CB 0.743 42.768 42.059 -0.057 0.000 1.219 162 L HN 0.200 nan 8.230 nan 0.000 0.490 163 S N 0.016 115.656 115.700 -0.100 0.000 2.536 163 S HA 0.534 5.010 4.470 0.010 0.000 0.271 163 S C -1.443 173.113 174.600 -0.074 0.000 1.134 163 S CA -0.652 57.492 58.200 -0.094 0.000 0.897 163 S CB 1.923 65.106 63.200 -0.029 0.000 1.094 163 S HN 0.330 nan 8.310 nan 0.000 0.473 164 D N 1.871 122.006 120.400 -0.443 0.000 2.193 164 D HA 0.684 5.330 4.640 0.010 0.000 0.249 164 D C -0.285 175.624 176.300 -0.652 0.000 1.034 164 D CA 0.227 53.849 54.000 -0.629 0.000 0.902 164 D CB 1.835 41.939 40.800 -1.161 0.000 1.182 164 D HN 0.399 nan 8.370 nan 0.000 0.436 165 T N -0.542 113.793 114.554 -0.365 0.000 2.957 165 T HA 0.630 4.986 4.350 0.010 0.000 0.336 165 T C -1.896 172.747 174.700 -0.094 0.000 1.462 165 T CA -0.657 61.323 62.100 -0.201 0.000 1.073 165 T CB 1.080 69.869 68.868 -0.132 0.000 1.319 165 T HN 0.289 nan 8.240 nan 0.000 0.485 166 A N 2.648 125.441 122.820 -0.045 0.000 2.328 166 A HA 0.809 5.135 4.320 0.010 0.000 0.318 166 A C 0.972 178.551 177.584 -0.008 0.000 1.347 166 A CA 0.430 52.462 52.037 -0.009 0.000 0.842 166 A CB -0.257 18.744 19.000 0.002 0.000 1.148 166 A HN 2.057 nan 8.150 nan 0.000 0.499 167 G N 0.726 109.523 108.800 -0.005 0.000 2.645 167 G HA2 -0.085 3.881 3.960 0.010 0.000 0.246 167 G HA3 -0.085 3.881 3.960 0.010 0.000 0.246 167 G C -0.529 174.371 174.900 0.000 0.000 1.322 167 G CA 0.151 45.250 45.100 -0.001 0.000 0.898 167 G HN 1.344 nan 8.290 nan 0.000 0.573 168 L N 0.220 121.450 121.223 0.012 0.000 2.445 168 L HA 0.489 4.835 4.340 0.010 0.000 0.262 168 L C -2.335 174.553 176.870 0.030 0.000 0.974 168 L CA -2.031 52.821 54.840 0.019 0.000 0.822 168 L CB 2.626 44.705 42.059 0.033 0.000 1.339 168 L HN 0.413 nan 8.230 nan 0.000 0.409 169 P HA 0.021 nan 4.420 nan 0.000 0.267 169 P C 0.245 177.582 177.300 0.062 0.000 1.200 169 P CA -0.139 62.990 63.100 0.048 0.000 0.772 169 P CB 0.658 32.395 31.700 0.062 0.000 0.855 170 E N 2.308 122.538 120.200 0.049 0.000 2.070 170 E HA -0.248 4.108 4.350 0.010 0.000 0.197 170 E C 1.621 178.255 176.600 0.057 0.000 1.004 170 E CA 1.609 58.035 56.400 0.043 0.000 0.805 170 E CB -0.266 29.449 29.700 0.025 0.000 0.744 170 E HN 0.518 nan 8.360 nan 0.000 0.451 171 K N 0.200 120.638 120.400 0.063 0.000 2.097 171 K HA -0.089 4.237 4.320 0.010 0.000 0.205 171 K C 2.081 178.779 176.600 0.163 0.000 1.050 171 K CA 1.509 57.819 56.287 0.038 0.000 0.938 171 K CB 0.037 32.512 32.500 -0.042 0.000 0.718 171 K HN 0.003 nan 8.250 nan 0.000 0.442 172 T N 1.734 116.440 114.554 0.254 0.000 2.777 172 T HA -0.128 4.229 4.350 0.010 0.000 0.266 172 T C 1.639 176.479 174.700 0.234 0.000 1.040 172 T CA 1.077 63.354 62.100 0.296 0.000 1.141 172 T CB -0.174 68.780 68.868 0.144 0.000 0.868 172 T HN 0.152 nan 8.240 nan 0.000 0.444 173 L N 1.423 122.733 121.223 0.144 0.000 2.012 173 L HA -0.087 4.259 4.340 0.010 0.000 0.210 173 L C 2.177 179.112 176.870 0.109 0.000 1.073 173 L CA 1.863 56.768 54.840 0.108 0.000 0.748 173 L CB -0.475 41.625 42.059 0.069 0.000 0.891 173 L HN 0.105 nan 8.230 nan 0.000 0.431 174 K N -1.405 119.055 120.400 0.100 0.000 2.057 174 K HA -0.204 4.122 4.320 0.010 0.000 0.206 174 K C 2.132 178.785 176.600 0.087 0.000 1.050 174 K CA 1.755 58.081 56.287 0.065 0.000 0.935 174 K CB -0.502 32.017 32.500 0.031 0.000 0.715 174 K HN 0.324 nan 8.250 nan 0.000 0.439 175 F N 1.987 121.945 119.950 0.013 0.000 2.095 175 F HA -0.194 4.339 4.527 0.010 0.000 0.298 175 F C 1.814 177.644 175.800 0.051 0.000 1.104 175 F CA 1.325 59.349 58.000 0.039 0.000 1.232 175 F CB -0.119 38.979 39.000 0.163 0.000 0.987 175 F HN -0.109 nan 8.300 nan 0.000 0.475 176 L N 0.070 121.443 121.223 0.251 0.000 2.083 176 L HA -0.197 4.149 4.340 0.010 0.000 0.209 176 L C 2.686 179.551 176.870 -0.010 0.000 1.083 176 L CA 1.568 56.479 54.840 0.118 0.000 0.752 176 L CB -0.686 41.467 42.059 0.156 0.000 0.899 176 L HN 0.127 nan 8.230 nan 0.000 0.433 177 R N 0.340 120.840 120.500 -0.001 0.000 2.081 177 R HA -0.154 4.192 4.340 0.010 0.000 0.235 177 R C 1.835 178.091 176.300 -0.074 0.000 1.131 177 R CA 1.653 57.739 56.100 -0.024 0.000 0.960 177 R CB -0.055 30.242 30.300 -0.006 0.000 0.856 177 R HN 0.365 nan 8.270 nan 0.000 0.436 178 N N 0.440 119.062 118.700 -0.129 0.000 2.457 178 N HA -0.047 4.699 4.740 0.010 0.000 0.180 178 N C -0.159 175.204 175.510 -0.244 0.000 1.050 178 N CA 0.718 53.662 53.050 -0.175 0.000 0.906 178 N CB 0.199 38.569 38.487 -0.194 0.000 0.968 178 N HN 0.279 nan 8.380 nan 0.000 0.445 179 N N 0.933 119.447 118.700 -0.309 0.000 2.599 179 N HA -0.009 4.737 4.740 0.010 0.000 0.309 179 N C -0.680 174.742 175.510 -0.147 0.000 1.743 179 N CA -0.088 52.782 53.050 -0.300 0.000 0.918 179 N CB 0.914 39.057 38.487 -0.573 0.000 1.339 179 N HN 0.259 nan 8.380 nan 0.000 0.493 180 Q N 2.213 121.957 119.800 -0.094 0.000 2.751 180 Q HA -0.037 4.309 4.340 0.010 0.000 0.338 180 Q C -2.360 173.622 176.000 -0.029 0.000 1.085 180 Q CA -0.433 55.342 55.803 -0.046 0.000 1.123 180 Q CB 0.358 29.074 28.738 -0.035 0.000 0.975 180 Q HN 0.109 nan 8.270 nan 0.000 0.399 181 P HA 0.035 nan 4.420 nan 0.000 0.275 181 P C -0.512 176.783 177.300 -0.008 0.000 1.227 181 P CA -0.061 63.040 63.100 0.001 0.000 0.781 181 P CB 0.911 32.624 31.700 0.022 0.000 0.906 182 Q N 0.575 120.373 119.800 -0.004 0.000 2.224 182 Q HA 0.025 4.372 4.340 0.010 0.000 0.203 182 Q C 0.152 176.142 176.000 -0.017 0.000 0.970 182 Q CA 1.156 56.954 55.803 -0.009 0.000 0.865 182 Q CB 0.026 28.765 28.738 0.002 0.000 0.922 182 Q HN 0.254 nan 8.270 nan 0.000 0.445 183 V N 0.425 120.335 119.914 -0.007 0.000 2.808 183 V HA 0.410 4.536 4.120 0.010 0.000 0.308 183 V C -0.864 175.230 176.094 -0.001 0.000 1.099 183 V CA -0.605 61.687 62.300 -0.012 0.000 0.920 183 V CB 2.084 33.909 31.823 0.003 0.000 1.014 183 V HN 0.139 nan 8.190 nan 0.000 0.425 184 M N 4.007 123.593 119.600 -0.022 0.000 2.190 184 M HA 0.527 5.013 4.480 0.010 0.000 0.312 184 M C -1.159 175.112 176.300 -0.049 0.000 0.990 184 M CA -0.728 54.562 55.300 -0.016 0.000 0.927 184 M CB 2.176 34.768 32.600 -0.014 0.000 1.571 184 M HN 0.383 nan 8.290 nan 0.000 0.427 185 V N 4.810 124.670 119.914 -0.090 0.000 2.364 185 V HA 0.442 4.568 4.120 0.010 0.000 0.272 185 V C -0.273 175.650 176.094 -0.285 0.000 1.036 185 V CA -0.237 61.925 62.300 -0.229 0.000 0.880 185 V CB 1.261 32.833 31.823 -0.419 0.000 0.991 185 V HN 0.901 nan 8.190 nan 0.000 0.460 186 M N 3.902 123.395 119.600 -0.178 0.000 2.395 186 M HA 0.488 4.974 4.480 0.010 0.000 0.307 186 M C -0.591 175.660 176.300 -0.082 0.000 1.091 186 M CA -0.682 54.546 55.300 -0.119 0.000 0.919 186 M CB 1.841 34.430 32.600 -0.019 0.000 1.662 186 M HN 0.615 nan 8.290 nan 0.000 0.440 187 D N 3.273 123.620 120.400 -0.088 0.000 2.502 187 D HA -0.011 4.635 4.640 0.010 0.000 0.249 187 D C -1.328 174.973 176.300 0.002 0.000 1.188 187 D CA 0.566 54.547 54.000 -0.032 0.000 0.890 187 D CB 0.432 41.188 40.800 -0.074 0.000 1.140 187 D HN 0.666 nan 8.370 nan 0.000 0.505 188 C N 4.535 123.862 119.300 0.045 0.000 3.418 188 C HA 0.275 4.741 4.460 0.010 0.000 0.238 188 C C 1.639 176.611 174.990 -0.029 0.000 1.205 188 C CA -0.451 58.566 59.018 -0.003 0.000 1.376 188 C CB -0.942 26.847 27.740 0.083 0.000 1.826 188 C HN 0.719 nan 8.230 nan 0.000 0.513 189 S N 1.696 117.293 115.700 -0.173 0.000 2.383 189 S HA -0.005 4.472 4.470 0.010 0.000 0.227 189 S C 0.787 175.151 174.600 -0.394 0.000 1.026 189 S CA 1.210 59.225 58.200 -0.309 0.000 0.981 189 S CB -0.206 62.565 63.200 -0.715 0.000 0.818 189 S HN 0.857 nan 8.310 nan 0.000 0.472 190 H N 1.287 120.195 119.070 -0.269 0.000 2.529 190 H HA 0.455 5.018 4.556 0.011 0.000 0.348 190 H C -2.575 172.201 175.328 -0.919 0.000 1.152 190 H CA -2.268 53.552 56.048 -0.380 0.000 1.202 190 H CB 1.037 30.661 29.762 -0.230 0.000 1.562 190 H HN 0.269 nan 8.280 nan 0.000 0.515 191 P HA 0.043 nan 4.420 nan 0.000 0.271 191 P C -2.587 174.279 177.300 -0.723 0.000 1.244 191 P CA -1.360 61.231 63.100 -0.848 0.000 0.793 191 P CB -0.357 31.109 31.700 -0.389 0.000 0.984 192 P HA 0.081 nan 4.420 nan 0.000 0.264 192 P C -0.107 177.005 177.300 -0.314 0.000 1.193 192 P CA 0.702 63.496 63.100 -0.510 0.000 0.763 192 P CB 0.409 31.826 31.700 -0.470 0.000 0.810 193 R N 2.097 122.464 120.500 -0.222 0.000 2.854 193 R HA 0.523 4.870 4.340 0.010 0.000 0.271 193 R C 1.167 177.402 176.300 -0.108 0.000 0.996 193 R CA -0.984 55.024 56.100 -0.153 0.000 0.961 193 R CB 1.365 31.569 30.300 -0.160 0.000 1.182 193 R HN 0.377 nan 8.270 nan 0.000 0.479 194 A N 0.568 123.341 122.820 -0.079 0.000 2.066 194 A HA -0.029 4.298 4.320 0.010 0.000 0.218 194 A C 0.103 177.654 177.584 -0.056 0.000 1.157 194 A CA 1.214 53.217 52.037 -0.056 0.000 0.670 194 A CB 0.021 18.997 19.000 -0.040 0.000 0.804 194 A HN 0.589 nan 8.150 nan 0.000 0.453 195 D N -1.160 119.200 120.400 -0.067 0.000 2.738 195 D HA 0.485 5.131 4.640 0.010 0.000 0.237 195 D C -0.761 175.497 176.300 -0.071 0.000 1.123 195 D CA -0.216 53.749 54.000 -0.059 0.000 0.856 195 D CB 1.805 42.574 40.800 -0.052 0.000 1.552 195 D HN 0.165 nan 8.370 nan 0.000 0.480 196 A N 2.670 125.457 122.820 -0.055 0.000 2.491 196 A HA 0.421 4.747 4.320 0.010 0.000 0.261 196 A C -2.116 175.441 177.584 -0.046 0.000 1.101 196 A CA -0.644 51.364 52.037 -0.049 0.000 0.772 196 A CB -0.365 18.616 19.000 -0.033 0.000 1.043 196 A HN 0.256 nan 8.150 nan 0.000 0.501 197 P HA 0.191 nan 4.420 nan 0.000 0.272 197 P C 0.787 178.091 177.300 0.006 0.000 1.230 197 P CA -0.523 62.550 63.100 -0.046 0.000 0.788 197 P CB 0.539 32.193 31.700 -0.078 0.000 0.949 198 R N 1.105 121.610 120.500 0.008 0.000 2.093 198 R HA 0.036 4.382 4.340 0.010 0.000 0.224 198 R C 0.964 177.262 176.300 -0.004 0.000 1.101 198 R CA 1.255 57.356 56.100 0.001 0.000 0.979 198 R CB -0.524 29.771 30.300 -0.008 0.000 0.877 198 R HN 0.498 nan 8.270 nan 0.000 0.441 199 N N -0.504 118.202 118.700 0.010 0.000 2.210 199 N HA 0.035 4.781 4.740 0.010 0.000 0.203 199 N C -0.470 174.869 175.510 -0.285 0.000 1.175 199 N CA 0.259 53.246 53.050 -0.104 0.000 0.894 199 N CB 0.967 39.355 38.487 -0.166 0.000 1.041 199 N HN 0.195 nan 8.380 nan 0.000 0.506 200 H N -0.846 118.308 119.070 0.140 0.000 2.996 200 H HA 0.241 4.804 4.556 0.011 0.000 0.368 200 H C -0.378 174.994 175.328 0.072 0.000 1.185 200 H CA -0.589 55.487 56.048 0.047 0.000 1.160 200 H CB 1.385 31.130 29.762 -0.028 0.000 1.820 200 H HN -0.092 nan 8.280 nan 0.000 0.547 201 C N 2.749 122.118 119.300 0.114 0.000 2.676 201 C HA 0.067 4.533 4.460 0.010 0.000 0.416 201 C C 1.039 176.049 174.990 0.033 0.000 1.299 201 C CA -0.147 58.899 59.018 0.047 0.000 2.048 201 C CB -0.270 27.464 27.740 -0.009 0.000 2.713 201 C HN 0.758 nan 8.230 nan 0.000 0.624 202 D N 1.567 121.950 120.400 -0.029 0.000 2.440 202 D HA 0.130 4.776 4.640 0.010 0.000 0.258 202 D C 0.850 176.985 176.300 -0.275 0.000 1.092 202 D CA -0.709 53.185 54.000 -0.178 0.000 1.016 202 D CB 0.628 41.323 40.800 -0.174 0.000 1.141 202 D HN 0.321 nan 8.370 nan 0.000 0.552 203 L N 0.993 121.939 121.223 -0.461 0.000 2.042 203 L HA -0.194 4.152 4.340 0.010 0.000 0.210 203 L C 1.645 178.359 176.870 -0.260 0.000 1.076 203 L CA 1.806 56.417 54.840 -0.381 0.000 0.749 203 L CB -1.060 40.703 42.059 -0.492 0.000 0.893 203 L HN 0.358 nan 8.230 nan 0.000 0.432 204 N N -1.017 117.542 118.700 -0.235 0.000 2.166 204 N HA -0.145 4.601 4.740 0.010 0.000 0.186 204 N C 1.700 177.143 175.510 -0.112 0.000 1.019 204 N CA 1.820 54.774 53.050 -0.160 0.000 0.856 204 N CB -0.571 37.836 38.487 -0.133 0.000 0.993 204 N HN 0.426 nan 8.380 nan 0.000 0.426 205 T N 1.046 115.541 114.554 -0.100 0.000 2.777 205 T HA -0.034 4.322 4.350 0.010 0.000 0.266 205 T C 2.196 176.875 174.700 -0.035 0.000 1.040 205 T CA 0.731 62.797 62.100 -0.055 0.000 1.141 205 T CB -0.268 68.575 68.868 -0.042 0.000 0.868 205 T HN -0.029 nan 8.240 nan 0.000 0.444 206 V N 1.733 121.619 119.914 -0.048 0.000 2.332 206 V HA -0.149 3.977 4.120 0.010 0.000 0.248 206 V C 2.493 178.609 176.094 0.036 0.000 1.055 206 V CA 1.510 63.818 62.300 0.013 0.000 1.038 206 V CB -0.759 31.083 31.823 0.031 0.000 0.651 206 V HN 0.446 nan 8.190 nan 0.000 0.450 207 L N 0.103 121.271 121.223 -0.092 0.000 2.012 207 L HA -0.187 4.159 4.340 0.010 0.000 0.210 207 L C 2.760 179.639 176.870 0.015 0.000 1.073 207 L CA 1.703 56.483 54.840 -0.100 0.000 0.748 207 L CB -0.890 41.048 42.059 -0.202 0.000 0.891 207 L HN 0.369 nan 8.230 nan 0.000 0.431 208 A N 0.129 122.946 122.820 -0.006 0.000 1.902 208 A HA -0.158 4.168 4.320 0.010 0.000 0.217 208 A C 2.265 179.872 177.584 0.038 0.000 1.181 208 A CA 1.435 53.479 52.037 0.012 0.000 0.623 208 A CB -0.684 18.313 19.000 -0.004 0.000 0.818 208 A HN 0.354 nan 8.150 nan 0.000 0.443 209 L N -0.738 120.512 121.223 0.045 0.000 2.046 209 L HA -0.169 4.177 4.340 0.010 0.000 0.208 209 L C 2.361 179.279 176.870 0.080 0.000 1.077 209 L CA 1.599 56.473 54.840 0.057 0.000 0.747 209 L CB -0.478 41.613 42.059 0.054 0.000 0.896 209 L HN 0.416 nan 8.230 nan 0.000 0.432 210 N N -0.389 118.389 118.700 0.129 0.000 2.494 210 N HA -0.133 4.613 4.740 0.010 0.000 0.182 210 N C 1.754 177.337 175.510 0.122 0.000 1.076 210 N CA 0.615 53.752 53.050 0.146 0.000 0.908 210 N CB 0.133 38.771 38.487 0.252 0.000 0.967 210 N HN 0.311 nan 8.380 nan 0.000 0.449 211 Q N -0.925 118.940 119.800 0.108 0.000 2.364 211 Q HA -0.014 4.332 4.340 0.010 0.000 0.207 211 Q C 1.354 177.386 176.000 0.052 0.000 0.970 211 Q CA 0.755 56.605 55.803 0.079 0.000 0.888 211 Q CB 0.405 29.181 28.738 0.063 0.000 0.951 211 Q HN 0.269 nan 8.270 nan 0.000 0.469 212 V N -0.094 119.849 119.914 0.049 0.000 2.575 212 V HA -0.114 4.013 4.120 0.010 0.000 0.242 212 V C 1.895 178.008 176.094 0.030 0.000 1.045 212 V CA 0.994 63.315 62.300 0.035 0.000 1.065 212 V CB -0.076 31.767 31.823 0.033 0.000 0.717 212 V HN 0.271 nan 8.190 nan 0.000 0.467 213 I N -0.580 120.013 120.570 0.038 0.000 2.406 213 I HA -0.032 4.144 4.170 0.010 0.000 0.249 213 I C 1.159 177.284 176.117 0.014 0.000 1.122 213 I CA 0.579 61.895 61.300 0.027 0.000 1.431 213 I CB -0.129 37.893 38.000 0.037 0.000 1.087 213 I HN 0.271 nan 8.210 nan 0.000 0.424 214 R N 0.708 121.221 120.500 0.021 0.000 3.531 214 R HA -0.139 4.207 4.340 0.010 0.000 0.280 214 R C 0.320 176.607 176.300 -0.021 0.000 1.130 214 R CA 0.354 56.458 56.100 0.006 0.000 0.757 214 R CB -2.404 27.900 30.300 0.007 0.000 1.218 214 R HN 0.341 nan 8.270 nan 0.000 0.454 215 S N 1.241 116.919 115.700 -0.036 0.000 2.549 215 S HA 0.257 4.733 4.470 0.010 0.000 0.279 215 S C -0.584 173.951 174.600 -0.108 0.000 1.321 215 S CA -1.319 56.844 58.200 -0.060 0.000 1.054 215 S CB 0.940 64.104 63.200 -0.060 0.000 0.899 215 S HN 0.155 nan 8.310 nan 0.000 0.497 216 P HA 0.043 nan 4.420 nan 0.000 0.236 216 P C -0.010 177.205 177.300 -0.142 0.000 1.177 216 P CA 0.512 63.553 63.100 -0.099 0.000 0.773 216 P CB 0.070 31.738 31.700 -0.054 0.000 0.878 217 R N 0.211 120.620 120.500 -0.152 0.000 2.569 217 R HA 0.418 4.764 4.340 0.010 0.000 0.293 217 R C -1.836 174.359 176.300 -0.175 0.000 1.186 217 R CA -0.410 55.595 56.100 -0.158 0.000 0.956 217 R CB 1.650 31.904 30.300 -0.077 0.000 1.196 217 R HN -0.262 nan 8.270 nan 0.000 0.444 218 V N 6.595 126.339 119.914 -0.283 0.000 2.384 218 V HA 0.462 4.588 4.120 0.010 0.000 0.287 218 V C 0.152 176.221 176.094 -0.042 0.000 1.020 218 V CA -0.597 61.594 62.300 -0.182 0.000 0.850 218 V CB 1.685 33.343 31.823 -0.274 0.000 0.987 218 V HN 0.633 nan 8.190 nan 0.000 0.436 219 I N 5.945 126.508 120.570 -0.011 0.000 2.330 219 I HA 0.388 4.564 4.170 0.010 0.000 0.289 219 I C -0.275 175.858 176.117 0.026 0.000 1.001 219 I CA -0.389 60.919 61.300 0.015 0.000 1.193 219 I CB 1.390 39.371 38.000 -0.032 0.000 1.345 219 I HN 0.361 nan 8.210 nan 0.000 0.461 220 L N 5.862 127.144 121.223 0.099 0.000 2.349 220 L HA 0.474 4.820 4.340 0.010 0.000 0.275 220 L C 0.372 177.286 176.870 0.073 0.000 1.115 220 L CA 0.148 55.066 54.840 0.129 0.000 0.820 220 L CB 1.199 43.415 42.059 0.263 0.000 1.135 220 L HN 0.602 nan 8.230 nan 0.000 0.445 221 T N -0.261 114.322 114.554 0.049 0.000 2.716 221 T HA 0.269 4.625 4.350 0.010 0.000 0.286 221 T C 0.033 174.816 174.700 0.138 0.000 1.052 221 T CA -0.272 61.852 62.100 0.039 0.000 1.024 221 T CB 0.786 69.601 68.868 -0.088 0.000 1.349 221 T HN 0.788 nan 8.240 nan 0.000 0.525 222 H N 0.220 119.296 119.070 0.010 0.000 2.791 222 H HA -0.124 4.440 4.556 0.013 0.000 0.302 222 H C -0.293 175.034 175.328 -0.001 0.000 1.198 222 H CA 0.660 56.714 56.048 0.008 0.000 1.145 222 H CB -1.270 28.496 29.762 0.006 0.000 1.385 222 H HN 0.424 nan 8.280 nan 0.000 0.409 223 I N 1.829 122.466 120.570 0.112 0.000 2.588 223 I HA -0.014 4.163 4.170 0.010 0.000 0.283 223 I C 1.257 177.451 176.117 0.128 0.000 1.119 223 I CA 0.626 62.038 61.300 0.187 0.000 1.419 223 I CB 0.994 39.096 38.000 0.170 0.000 1.394 223 I HN 0.354 nan 8.210 nan 0.000 0.562 224 S N 3.656 119.464 115.700 0.180 0.000 2.672 224 S HA 0.204 4.680 4.470 0.010 0.000 0.276 224 S C 1.048 175.822 174.600 0.289 0.000 1.207 224 S CA -0.438 57.883 58.200 0.202 0.000 1.002 224 S CB 0.872 64.185 63.200 0.189 0.000 0.998 224 S HN 0.826 nan 8.310 nan 0.000 0.542 225 H N 0.315 119.453 119.070 0.112 0.000 2.421 225 H HA -0.083 4.480 4.556 0.012 0.000 0.298 225 H C 1.682 177.096 175.328 0.144 0.000 1.087 225 H CA 1.343 57.458 56.048 0.111 0.000 1.330 225 H CB -0.324 29.491 29.762 0.087 0.000 1.388 225 H HN 0.623 nan 8.280 nan 0.000 0.526 226 Q N 0.028 119.769 119.800 -0.098 0.000 2.119 226 Q HA -0.078 4.268 4.340 0.010 0.000 0.201 226 Q C 1.871 178.001 176.000 0.217 0.000 0.972 226 Q CA 1.400 57.175 55.803 -0.047 0.000 0.847 226 Q CB -0.234 28.486 28.738 -0.031 0.000 0.903 226 Q HN 0.451 nan 8.270 nan 0.000 0.433 227 F N 1.539 121.535 119.950 0.077 0.000 2.146 227 F HA -0.145 4.388 4.527 0.011 0.000 0.298 227 F C 1.424 177.342 175.800 0.196 0.000 1.096 227 F CA 1.129 59.200 58.000 0.119 0.000 1.275 227 F CB -0.351 38.684 39.000 0.058 0.000 1.008 227 F HN 0.047 nan 8.300 nan 0.000 0.480 228 D N 0.379 120.873 120.400 0.158 0.000 2.123 228 D HA -0.170 4.476 4.640 0.010 0.000 0.196 228 D C 2.377 178.723 176.300 0.077 0.000 0.992 228 D CA 1.539 55.568 54.000 0.048 0.000 0.833 228 D CB -0.479 40.369 40.800 0.079 0.000 0.954 228 D HN 0.335 nan 8.370 nan 0.000 0.455 229 A N 0.019 122.907 122.820 0.115 0.000 1.902 229 A HA -0.183 4.143 4.320 0.010 0.000 0.217 229 A C 2.180 179.845 177.584 0.135 0.000 1.181 229 A CA 1.493 53.581 52.037 0.085 0.000 0.623 229 A CB -1.227 17.809 19.000 0.060 0.000 0.818 229 A HN 0.431 nan 8.150 nan 0.000 0.443 230 W N 0.493 121.828 121.300 0.057 0.000 2.358 230 W HA -0.117 4.548 4.660 0.009 0.000 0.303 230 W C 1.685 178.228 176.519 0.040 0.000 1.208 230 W CA 1.782 59.179 57.345 0.087 0.000 1.274 230 W CB -0.235 29.353 29.460 0.213 0.000 1.138 230 W HN 0.243 nan 8.180 nan 0.000 0.515 231 L N 0.316 121.690 121.223 0.252 0.000 2.265 231 L HA -0.226 4.120 4.340 0.010 0.000 0.215 231 L C 2.357 179.166 176.870 -0.102 0.000 1.117 231 L CA 1.089 55.946 54.840 0.028 0.000 0.782 231 L CB -0.605 41.416 42.059 -0.063 0.000 0.914 231 L HN 0.072 nan 8.230 nan 0.000 0.441 232 M N -1.081 118.467 119.600 -0.087 0.000 2.460 232 M HA -0.147 4.339 4.480 0.010 0.000 0.263 232 M C 1.315 177.525 176.300 -0.150 0.000 1.071 232 M CA 1.516 56.750 55.300 -0.110 0.000 1.096 232 M CB 0.015 32.558 32.600 -0.095 0.000 1.408 232 M HN 0.210 nan 8.290 nan 0.000 0.463 233 E N -0.674 119.387 120.200 -0.230 0.000 2.572 233 E HA 0.184 4.540 4.350 0.010 0.000 0.220 233 E C -0.389 175.973 176.600 -0.396 0.000 0.945 233 E CA -0.057 56.184 56.400 -0.266 0.000 1.070 233 E CB 0.718 30.276 29.700 -0.237 0.000 1.090 233 E HN 0.411 nan 8.360 nan 0.000 0.506 234 N N 0.773 119.122 118.700 -0.585 0.000 2.260 234 N HA 0.408 5.154 4.740 0.010 0.000 0.293 234 N C -1.190 174.035 175.510 -0.474 0.000 1.058 234 N CA -0.339 52.258 53.050 -0.754 0.000 0.824 234 N CB 2.219 39.648 38.487 -1.764 0.000 1.551 234 N HN -0.054 nan 8.380 nan 0.000 0.475 235 A N 1.928 124.615 122.820 -0.222 0.000 2.316 235 A HA 0.562 4.888 4.320 0.010 0.000 0.284 235 A C 0.287 177.939 177.584 0.114 0.000 1.115 235 A CA -0.474 51.542 52.037 -0.034 0.000 0.812 235 A CB 0.430 19.425 19.000 -0.007 0.000 1.064 235 A HN 0.620 nan 8.150 nan 0.000 0.489 236 L N 2.098 123.432 121.223 0.184 0.000 2.436 236 L HA 0.290 4.636 4.340 0.010 0.000 0.265 236 L C -1.817 175.168 176.870 0.192 0.000 1.168 236 L CA -1.637 53.349 54.840 0.244 0.000 0.815 236 L CB 0.488 42.707 42.059 0.268 0.000 1.109 236 L HN 0.499 nan 8.230 nan 0.000 0.462 237 P HA 0.058 nan 4.420 nan 0.000 0.272 237 P C -0.759 176.723 177.300 0.304 0.000 1.230 237 P CA -0.535 62.676 63.100 0.186 0.000 0.788 237 P CB 0.479 32.248 31.700 0.115 0.000 0.949 238 S N 0.142 115.979 115.700 0.229 0.000 2.558 238 S HA 0.345 4.821 4.470 0.010 0.000 0.288 238 S C 1.263 176.001 174.600 0.230 0.000 1.318 238 S CA 0.309 58.623 58.200 0.191 0.000 1.056 238 S CB -0.402 62.868 63.200 0.118 0.000 0.853 238 S HN 1.035 nan 8.310 nan 0.000 0.505 239 G N 0.998 109.851 108.800 0.089 0.000 2.175 239 G HA2 -0.201 3.765 3.960 0.010 0.000 0.244 239 G HA3 -0.201 3.765 3.960 0.010 0.000 0.244 239 G C -0.221 174.415 174.900 -0.440 0.000 0.982 239 G CA 0.020 45.032 45.100 -0.148 0.000 0.641 239 G HN 0.731 nan 8.290 nan 0.000 0.527 240 F N 1.494 121.484 119.950 0.067 0.000 2.529 240 F HA 0.643 5.176 4.527 0.009 0.000 0.320 240 F C 0.228 176.080 175.800 0.086 0.000 1.118 240 F CA -0.677 57.370 58.000 0.079 0.000 0.915 240 F CB 1.834 40.894 39.000 0.100 0.000 1.161 240 F HN 0.298 nan 8.300 nan 0.000 0.445 241 E N 1.024 121.352 120.200 0.214 0.000 2.393 241 E HA 0.612 4.968 4.350 0.010 0.000 0.273 241 E C -1.498 175.201 176.600 0.164 0.000 0.918 241 E CA -1.307 55.196 56.400 0.172 0.000 0.773 241 E CB 2.596 32.372 29.700 0.126 0.000 1.275 241 E HN 0.438 nan 8.360 nan 0.000 0.451 242 V N 0.042 120.045 119.914 0.149 0.000 2.461 242 V HA 0.621 4.747 4.120 0.010 0.000 0.275 242 V C 0.533 176.726 176.094 0.164 0.000 1.047 242 V CA 0.307 62.681 62.300 0.123 0.000 0.955 242 V CB 0.534 32.389 31.823 0.053 0.000 0.988 242 V HN 0.787 nan 8.190 nan 0.000 0.471 243 G N 4.948 113.802 108.800 0.091 0.000 2.636 243 G HA2 0.533 4.499 3.960 0.010 0.000 0.246 243 G HA3 0.533 4.499 3.960 0.010 0.000 0.246 243 G C -0.773 174.203 174.900 0.126 0.000 1.216 243 G CA -0.041 45.060 45.100 0.003 0.000 0.854 243 G HN 1.509 nan 8.290 nan 0.000 0.572 244 F N -2.164 117.791 119.950 0.008 0.000 2.668 244 F HA 0.496 5.026 4.527 0.006 0.000 0.309 244 F C -1.084 174.717 175.800 0.002 0.000 1.117 244 F CA -1.821 56.174 58.000 -0.009 0.000 0.951 244 F CB 0.879 39.845 39.000 -0.056 0.000 1.323 244 F HN 0.274 nan 8.300 nan 0.000 0.451 245 D N 1.235 121.745 120.400 0.183 0.000 2.450 245 D HA 0.422 5.068 4.640 0.010 0.000 0.247 245 D C 1.096 177.473 176.300 0.128 0.000 1.162 245 D CA 1.957 56.017 54.000 0.100 0.000 0.879 245 D CB 0.991 41.848 40.800 0.095 0.000 1.163 245 D HN 1.120 nan 8.370 nan 0.000 0.472 246 G N 2.525 111.344 108.800 0.031 0.000 2.175 246 G HA2 -0.309 3.657 3.960 0.010 0.000 0.244 246 G HA3 -0.309 3.657 3.960 0.010 0.000 0.244 246 G C 0.518 175.394 174.900 -0.039 0.000 0.982 246 G CA 0.087 45.213 45.100 0.044 0.000 0.641 246 G HN 0.554 nan 8.290 nan 0.000 0.527 247 M N 1.469 120.841 119.600 -0.379 0.000 2.260 247 M HA 0.310 4.796 4.480 0.010 0.000 0.348 247 M C 0.166 176.329 176.300 -0.229 0.000 1.342 247 M CA 0.585 55.488 55.300 -0.663 0.000 1.040 247 M CB 0.390 32.221 32.600 -1.282 0.000 1.810 247 M HN 0.229 nan 8.290 nan 0.000 0.453 248 E N 5.760 125.898 120.200 -0.102 0.000 2.166 248 E HA 0.457 4.813 4.350 0.010 0.000 0.275 248 E C -1.561 175.030 176.600 -0.016 0.000 0.941 248 E CA -0.523 55.862 56.400 -0.025 0.000 0.784 248 E CB 1.194 30.904 29.700 0.017 0.000 1.115 248 E HN 0.699 nan 8.360 nan 0.000 0.399 249 I N 2.777 123.349 120.570 0.003 0.000 2.436 249 I HA 0.408 4.584 4.170 0.010 0.000 0.289 249 I C 0.480 176.616 176.117 0.031 0.000 1.010 249 I CA -0.635 60.674 61.300 0.015 0.000 1.098 249 I CB 2.041 40.054 38.000 0.021 0.000 1.266 249 I HN 0.450 nan 8.210 nan 0.000 0.434 250 G N 4.659 113.478 108.800 0.030 0.000 2.537 250 G HA2 0.857 4.823 3.960 0.010 0.000 0.323 250 G HA3 0.857 4.823 3.960 0.010 0.000 0.323 250 G C -0.755 174.166 174.900 0.034 0.000 1.207 250 G CA -0.394 44.728 45.100 0.036 0.000 0.976 250 G HN 0.643 nan 8.290 nan 0.000 0.487 251 V N 0.000 119.937 119.914 0.039 0.000 2.409 251 V HA 0.000 4.126 4.120 0.010 0.000 0.244 251 V CA 0.000 62.321 62.300 0.035 0.000 1.235 251 V CB 0.000 nan 31.823 nan 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556