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 1nmz_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.006 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.307 30.300 0.012 0.000 0.687 5 R N 1.044 121.545 120.500 0.001 0.000 2.707 5 R HA 0.543 4.883 4.340 -0.001 0.000 0.270 5 R C 0.270 176.566 176.300 -0.007 0.000 1.083 5 R CA -0.155 55.943 56.100 -0.003 0.000 1.182 5 R CB 0.497 30.792 30.300 -0.008 0.000 1.084 5 R HN 0.515 nan 8.270 nan 0.000 0.528 6 G N -0.352 108.440 108.800 -0.013 0.000 2.562 6 G HA2 0.471 4.431 3.960 -0.001 0.000 0.275 6 G HA3 0.471 4.431 3.960 -0.001 0.000 0.275 6 G C -0.850 174.024 174.900 -0.043 0.000 1.196 6 G CA -0.587 44.499 45.100 -0.024 0.000 0.908 6 G HN 0.819 nan 8.290 nan 0.000 0.524 7 A N -0.688 122.093 122.820 -0.065 0.000 2.293 7 A HA 0.624 4.944 4.320 -0.001 0.000 0.302 7 A C -0.672 176.854 177.584 -0.096 0.000 1.119 7 A CA -0.507 51.482 52.037 -0.081 0.000 0.823 7 A CB 1.341 20.284 19.000 -0.096 0.000 1.097 7 A HN 0.934 nan 8.150 nan 0.000 0.491 8 L N 2.780 123.936 121.223 -0.111 0.000 2.277 8 L HA 0.581 4.920 4.340 -0.001 0.000 0.284 8 L C -0.987 175.782 176.870 -0.168 0.000 1.028 8 L CA 0.036 54.787 54.840 -0.148 0.000 0.835 8 L CB 0.129 42.086 42.059 -0.171 0.000 1.215 8 L HN 0.535 nan 8.230 nan 0.000 0.425 9 I N 5.430 125.906 120.570 -0.156 0.000 2.378 9 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 9 I C -0.621 175.406 176.117 -0.149 0.000 0.992 9 I CA -0.836 60.376 61.300 -0.146 0.000 1.154 9 I CB 1.925 39.856 38.000 -0.115 0.000 1.315 9 I HN 0.222 nan 8.210 nan 0.000 0.448 10 V N 7.205 127.029 119.914 -0.150 0.000 2.581 10 V HA 0.427 4.546 4.120 -0.001 0.000 0.303 10 V C -0.334 175.735 176.094 -0.042 0.000 1.041 10 V CA -0.659 61.585 62.300 -0.093 0.000 0.907 10 V CB 2.145 33.931 31.823 -0.062 0.000 0.994 10 V HN 0.381 nan 8.190 nan 0.000 0.442 11 L N 4.883 126.112 121.223 0.011 0.000 2.287 11 L HA 0.606 4.945 4.340 -0.001 0.000 0.287 11 L C 0.143 177.054 176.870 0.067 0.000 1.022 11 L CA 0.226 55.073 54.840 0.012 0.000 0.814 11 L CB 1.356 43.411 42.059 -0.006 0.000 1.217 11 L HN 0.573 nan 8.230 nan 0.000 0.420 12 E N 1.474 121.701 120.200 0.045 0.000 2.378 12 E HA 0.915 5.265 4.350 -0.001 0.000 0.265 12 E C -0.421 175.976 176.600 -0.339 0.000 0.932 12 E CA -0.749 55.683 56.400 0.053 0.000 0.795 12 E CB 2.537 32.413 29.700 0.294 0.000 1.296 12 E HN 0.631 nan 8.360 nan 0.000 0.438 13 G N -0.653 107.842 108.800 -0.509 0.000 2.336 13 G HA2 0.241 4.200 3.960 -0.001 0.000 0.300 13 G HA3 0.241 4.200 3.960 -0.001 0.000 0.300 13 G C -0.447 174.325 174.900 -0.214 0.000 1.375 13 G CA -0.342 44.241 45.100 -0.862 0.000 0.885 13 G HN 0.424 nan 8.290 nan 0.000 0.599 14 V N -1.326 118.540 119.914 -0.079 0.000 3.503 14 V HA 0.497 4.617 4.120 -0.001 0.000 0.300 14 V C 0.269 176.515 176.094 0.254 0.000 1.099 14 V CA -0.475 61.992 62.300 0.279 0.000 1.117 14 V CB 0.548 32.514 31.823 0.238 0.000 1.122 14 V HN 0.645 nan 8.190 nan 0.000 0.476 15 D N 0.960 121.586 120.400 0.376 0.000 2.472 15 D HA 0.184 4.824 4.640 -0.001 0.000 0.237 15 D C 1.024 177.422 176.300 0.163 0.000 1.141 15 D CA 0.687 54.852 54.000 0.276 0.000 0.875 15 D CB 0.154 41.172 40.800 0.364 0.000 1.192 15 D HN 0.714 nan 8.370 nan 0.000 0.450 16 R N 0.619 121.177 120.500 0.096 0.000 3.963 16 R HA -0.246 4.093 4.340 -0.001 0.000 0.394 16 R C 0.943 177.243 176.300 0.000 0.000 1.131 16 R CA 0.752 56.872 56.100 0.033 0.000 1.059 16 R CB -1.873 28.426 30.300 -0.002 0.000 1.614 16 R HN 0.487 nan 8.270 nan 0.000 0.546 17 A N 0.257 123.071 122.820 -0.011 0.000 2.168 17 A HA 0.300 4.620 4.320 -0.001 0.000 0.215 17 A C 1.716 179.264 177.584 -0.060 0.000 1.152 17 A CA 1.652 53.652 52.037 -0.062 0.000 0.716 17 A CB 0.082 18.997 19.000 -0.142 0.000 0.794 17 A HN 0.988 nan 8.150 nan 0.000 0.465 18 G N -1.034 107.745 108.800 -0.035 0.000 2.154 18 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.186 18 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.186 18 G C 0.820 175.703 174.900 -0.027 0.000 1.000 18 G CA 0.514 45.596 45.100 -0.029 0.000 0.664 18 G HN 0.474 nan 8.290 nan 0.000 0.513 19 K N 0.623 121.006 120.400 -0.028 0.000 2.032 19 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 19 K C 2.597 179.193 176.600 -0.006 0.000 1.048 19 K CA 1.837 58.112 56.287 -0.019 0.000 0.927 19 K CB -0.258 32.241 32.500 -0.002 0.000 0.712 19 K HN 0.327 nan 8.250 nan 0.000 0.441 20 S N 0.334 116.033 115.700 -0.001 0.000 2.371 20 S HA -0.090 4.380 4.470 -0.001 0.000 0.224 20 S C 2.074 176.666 174.600 -0.013 0.000 1.029 20 S CA 1.468 59.665 58.200 -0.005 0.000 0.978 20 S CB -0.254 62.946 63.200 -0.000 0.000 0.833 20 S HN 0.321 nan 8.310 nan 0.000 0.466 21 T N 2.302 116.847 114.554 -0.014 0.000 2.746 21 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 21 T C 1.921 176.609 174.700 -0.021 0.000 1.039 21 T CA 1.066 63.153 62.100 -0.022 0.000 1.142 21 T CB -0.252 68.603 68.868 -0.021 0.000 0.866 21 T HN 0.253 nan 8.240 nan 0.000 0.444 22 Q N 0.776 120.573 119.800 -0.005 0.000 2.172 22 Q HA 0.073 4.412 4.340 -0.001 0.000 0.200 22 Q C 2.656 178.669 176.000 0.023 0.000 0.964 22 Q CA 0.871 56.688 55.803 0.023 0.000 0.855 22 Q CB -0.473 28.278 28.738 0.023 0.000 0.918 22 Q HN 0.432 nan 8.270 nan 0.000 0.444 23 S N 0.600 116.301 115.700 0.001 0.000 2.371 23 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 23 S C 1.900 176.493 174.600 -0.011 0.000 1.029 23 S CA 0.712 58.909 58.200 -0.005 0.000 0.978 23 S CB -0.013 63.179 63.200 -0.014 0.000 0.833 23 S HN 0.339 nan 8.310 nan 0.000 0.466 24 R N 1.324 121.811 120.500 -0.022 0.000 2.073 24 R HA -0.025 4.315 4.340 -0.001 0.000 0.234 24 R C 2.307 178.581 176.300 -0.043 0.000 1.134 24 R CA 1.247 57.328 56.100 -0.032 0.000 0.952 24 R CB -0.243 30.034 30.300 -0.039 0.000 0.850 24 R HN 0.341 nan 8.270 nan 0.000 0.433 25 K N 0.431 120.791 120.400 -0.068 0.000 2.097 25 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 25 K C 2.055 178.638 176.600 -0.028 0.000 1.049 25 K CA 0.880 57.071 56.287 -0.160 0.000 0.933 25 K CB -0.196 32.088 32.500 -0.359 0.000 0.717 25 K HN 0.029 nan 8.250 nan 0.000 0.442 26 L N 0.990 122.268 121.223 0.092 0.000 1.994 26 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 26 L C 2.006 178.920 176.870 0.073 0.000 1.071 26 L CA 1.540 56.468 54.840 0.146 0.000 0.745 26 L CB -0.430 41.673 42.059 0.072 0.000 0.892 26 L HN -0.118 nan 8.230 nan 0.000 0.431 27 V N 0.131 120.059 119.914 0.023 0.000 2.332 27 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 27 V C 2.618 178.725 176.094 0.021 0.000 1.055 27 V CA 2.014 64.320 62.300 0.009 0.000 1.038 27 V CB -0.781 31.036 31.823 -0.010 0.000 0.651 27 V HN 0.658 nan 8.190 nan 0.000 0.450 28 E N 0.469 120.675 120.200 0.010 0.000 2.051 28 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 28 E C 2.205 178.827 176.600 0.036 0.000 0.991 28 E CA 1.550 57.953 56.400 0.005 0.000 0.799 28 E CB -0.245 29.436 29.700 -0.031 0.000 0.748 28 E HN 0.556 nan 8.360 nan 0.000 0.449 29 A N 1.019 123.884 122.820 0.076 0.000 1.930 29 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 29 A C 2.235 179.889 177.584 0.117 0.000 1.175 29 A CA 1.011 53.123 52.037 0.126 0.000 0.627 29 A CB -0.576 18.585 19.000 0.269 0.000 0.815 29 A HN 0.316 nan 8.150 nan 0.000 0.443 30 L N -0.860 120.429 121.223 0.110 0.000 2.046 30 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 30 L C 2.672 179.649 176.870 0.178 0.000 1.077 30 L CA 1.289 56.223 54.840 0.157 0.000 0.747 30 L CB -0.722 41.362 42.059 0.041 0.000 0.896 30 L HN 0.467 nan 8.230 nan 0.000 0.432 31 C N -0.250 119.109 119.300 0.097 0.000 2.435 31 C HA -0.071 4.389 4.460 -0.001 0.000 0.279 31 C C 3.079 178.094 174.990 0.043 0.000 1.321 31 C CA 0.611 59.669 59.018 0.067 0.000 1.752 31 C CB -0.990 26.771 27.740 0.037 0.000 1.959 31 C HN 0.597 nan 8.230 nan 0.000 0.500 32 A N 0.076 122.923 122.820 0.044 0.000 2.067 32 A HA 0.234 4.553 4.320 -0.001 0.000 0.219 32 A C 2.019 179.614 177.584 0.018 0.000 1.158 32 A CA 1.589 53.642 52.037 0.027 0.000 0.661 32 A CB -0.421 18.597 19.000 0.029 0.000 0.801 32 A HN 0.576 nan 8.150 nan 0.000 0.452 33 A N -1.574 121.266 122.820 0.033 0.000 2.370 33 A HA 0.456 4.775 4.320 -0.001 0.000 0.238 33 A C 1.592 179.102 177.584 -0.123 0.000 1.289 33 A CA 0.912 52.944 52.037 -0.008 0.000 0.885 33 A CB -1.073 17.959 19.000 0.053 0.000 0.961 33 A HN 1.755 nan 8.150 nan 0.000 0.499 34 G N -0.815 107.933 108.800 -0.087 0.000 2.179 34 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.260 34 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.260 34 G C 0.200 175.009 174.900 -0.151 0.000 0.977 34 G CA 0.357 45.385 45.100 -0.121 0.000 0.641 34 G HN 0.685 nan 8.290 nan 0.000 0.533 35 H N 0.326 119.393 119.070 -0.005 0.000 2.615 35 H HA 0.363 4.918 4.556 -0.000 0.000 0.363 35 H C 0.899 176.222 175.328 -0.008 0.000 1.148 35 H CA 0.006 56.049 56.048 -0.007 0.000 1.401 35 H CB 0.551 30.308 29.762 -0.008 0.000 1.461 35 H HN 0.255 nan 8.280 nan 0.000 0.588 36 R N 1.079 121.658 120.500 0.131 0.000 2.196 36 R HA 0.532 4.872 4.340 -0.001 0.000 0.340 36 R C -0.617 175.716 176.300 0.055 0.000 1.043 36 R CA -0.388 55.752 56.100 0.066 0.000 0.883 36 R CB 0.761 31.084 30.300 0.039 0.000 1.078 36 R HN 0.578 nan 8.270 nan 0.000 0.462 37 A N 3.332 126.174 122.820 0.037 0.000 2.486 37 A HA 0.514 4.833 4.320 -0.001 0.000 0.300 37 A C -1.049 176.531 177.584 -0.006 0.000 1.048 37 A CA -0.809 51.231 52.037 0.005 0.000 0.696 37 A CB 1.644 20.645 19.000 0.001 0.000 1.278 37 A HN 0.685 nan 8.150 nan 0.000 0.405 38 E N 0.361 120.548 120.200 -0.021 0.000 2.393 38 E HA 0.498 4.847 4.350 -0.001 0.000 0.273 38 E C -1.579 174.997 176.600 -0.040 0.000 0.918 38 E CA -0.971 55.414 56.400 -0.026 0.000 0.773 38 E CB 2.624 32.310 29.700 -0.024 0.000 1.275 38 E HN 0.513 nan 8.360 nan 0.000 0.451 39 L N 2.510 123.707 121.223 -0.044 0.000 2.312 39 L HA 0.470 4.810 4.340 -0.001 0.000 0.281 39 L C -1.504 175.316 176.870 -0.084 0.000 1.070 39 L CA -0.003 54.803 54.840 -0.058 0.000 0.805 39 L CB 0.473 42.501 42.059 -0.051 0.000 1.174 39 L HN 0.453 nan 8.230 nan 0.000 0.434 40 L N 5.224 126.380 121.223 -0.112 0.000 2.333 40 L HA 0.750 5.090 4.340 -0.001 0.000 0.263 40 L C -0.659 176.057 176.870 -0.256 0.000 1.014 40 L CA -1.040 53.681 54.840 -0.199 0.000 0.820 40 L CB 1.962 43.898 42.059 -0.206 0.000 1.352 40 L HN 0.663 nan 8.230 nan 0.000 0.421 41 R N 1.109 121.349 120.500 -0.433 0.000 2.774 41 R HA 0.621 4.961 4.340 -0.001 0.000 0.272 41 R C -2.175 173.713 176.300 -0.687 0.000 1.000 41 R CA -0.630 55.259 56.100 -0.351 0.000 0.906 41 R CB 1.488 31.697 30.300 -0.152 0.000 1.227 41 R HN 0.383 nan 8.270 nan 0.000 0.468 42 F N 1.442 121.450 119.950 0.095 0.000 2.556 42 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 42 F C -1.883 173.997 175.800 0.133 0.000 1.106 42 F CA -1.952 56.119 58.000 0.120 0.000 0.911 42 F CB 2.584 41.663 39.000 0.132 0.000 1.190 42 F HN 0.369 nan 8.300 nan 0.000 0.448 43 P HA 0.034 nan 4.420 nan 0.000 0.272 43 P C -0.907 176.483 177.300 0.151 0.000 1.223 43 P CA -0.190 63.138 63.100 0.379 0.000 0.784 43 P CB 1.149 33.060 31.700 0.352 0.000 0.923 44 E N 1.844 122.117 120.200 0.122 0.000 2.028 44 E HA 0.131 4.481 4.350 -0.001 0.000 0.266 44 E C 0.584 177.198 176.600 0.023 0.000 0.962 44 E CA -0.250 56.136 56.400 -0.023 0.000 0.784 44 E CB -0.035 29.623 29.700 -0.071 0.000 1.114 44 E HN 0.183 nan 8.360 nan 0.000 0.414 45 R N 1.949 122.455 120.500 0.009 0.000 2.339 45 R HA -0.013 4.326 4.340 -0.001 0.000 0.199 45 R C 1.429 177.729 176.300 0.001 0.000 1.018 45 R CA 0.916 57.022 56.100 0.009 0.000 1.036 45 R CB 0.031 30.337 30.300 0.010 0.000 0.899 45 R HN 0.493 nan 8.270 nan 0.000 0.473 46 S N -0.203 115.495 115.700 -0.003 0.000 2.489 46 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 46 S C 1.264 175.866 174.600 0.003 0.000 0.995 46 S CA 0.383 58.581 58.200 -0.003 0.000 0.934 46 S CB -0.215 62.980 63.200 -0.009 0.000 0.771 46 S HN 0.307 nan 8.310 nan 0.000 0.522 47 T N -0.152 114.409 114.554 0.011 0.000 2.824 47 T HA 0.393 4.743 4.350 -0.001 0.000 0.277 47 T C 0.799 175.503 174.700 0.006 0.000 0.975 47 T CA -0.584 61.524 62.100 0.015 0.000 0.966 47 T CB 0.787 69.674 68.868 0.031 0.000 1.054 47 T HN 0.244 nan 8.240 nan 0.000 0.533 48 E N 0.052 120.256 120.200 0.006 0.000 2.085 48 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 48 E C 2.018 178.611 176.600 -0.011 0.000 0.994 48 E CA 1.231 57.630 56.400 -0.001 0.000 0.801 48 E CB -0.406 29.295 29.700 0.001 0.000 0.743 48 E HN 0.616 nan 8.360 nan 0.000 0.453 49 I N 1.010 121.574 120.570 -0.010 0.000 2.179 49 I HA -0.183 3.987 4.170 -0.001 0.000 0.242 49 I C 2.598 178.681 176.117 -0.056 0.000 1.088 49 I CA 1.255 62.535 61.300 -0.033 0.000 1.357 49 I CB -0.572 37.417 38.000 -0.019 0.000 1.051 49 I HN 0.176 nan 8.210 nan 0.000 0.409 50 G N 0.731 109.516 108.800 -0.024 0.000 2.432 50 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 50 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 50 G C 1.726 176.607 174.900 -0.032 0.000 1.135 50 G CA 0.576 45.661 45.100 -0.025 0.000 0.767 50 G HN 0.333 nan 8.290 nan 0.000 0.550 51 K N -0.154 120.233 120.400 -0.023 0.000 2.097 51 K HA 0.109 4.428 4.320 -0.001 0.000 0.205 51 K C 2.452 179.037 176.600 -0.024 0.000 1.050 51 K CA 0.579 56.855 56.287 -0.017 0.000 0.938 51 K CB -0.236 32.258 32.500 -0.010 0.000 0.718 51 K HN 0.283 nan 8.250 nan 0.000 0.442 52 L N 0.836 122.035 121.223 -0.040 0.000 2.046 52 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 52 L C 2.296 179.132 176.870 -0.057 0.000 1.077 52 L CA 1.094 55.908 54.840 -0.043 0.000 0.747 52 L CB -0.517 41.504 42.059 -0.064 0.000 0.896 52 L HN 0.176 nan 8.230 nan 0.000 0.432 53 L N -1.074 120.071 121.223 -0.129 0.000 2.093 53 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 53 L C 2.836 179.695 176.870 -0.019 0.000 1.085 53 L CA 1.051 55.772 54.840 -0.199 0.000 0.755 53 L CB -0.460 41.344 42.059 -0.426 0.000 0.904 53 L HN 0.215 nan 8.230 nan 0.000 0.435 54 S N -0.909 114.785 115.700 -0.010 0.000 2.368 54 S HA -0.204 4.266 4.470 -0.001 0.000 0.224 54 S C 2.305 176.914 174.600 0.016 0.000 1.029 54 S CA 1.663 59.872 58.200 0.016 0.000 0.988 54 S CB -0.128 63.076 63.200 0.007 0.000 0.838 54 S HN 0.427 nan 8.310 nan 0.000 0.462 55 S N -0.468 115.242 115.700 0.018 0.000 2.368 55 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 55 S C 1.715 176.335 174.600 0.033 0.000 1.030 55 S CA 1.484 59.694 58.200 0.017 0.000 0.999 55 S CB -0.732 62.479 63.200 0.019 0.000 0.844 55 S HN 0.746 nan 8.310 nan 0.000 0.459 56 Y N 1.888 122.147 120.300 -0.068 0.000 2.114 56 Y HA -0.045 4.505 4.550 -0.001 0.000 0.284 56 Y C 1.932 177.774 175.900 -0.096 0.000 1.143 56 Y CA 1.846 59.903 58.100 -0.073 0.000 1.135 56 Y CB -0.578 37.837 38.460 -0.075 0.000 0.980 56 Y HN 0.254 nan 8.280 nan 0.000 0.499 57 L N 0.094 121.270 121.223 -0.078 0.000 2.079 57 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 57 L C 2.186 178.914 176.870 -0.236 0.000 1.081 57 L CA 1.700 56.410 54.840 -0.216 0.000 0.752 57 L CB -0.516 41.540 42.059 -0.004 0.000 0.896 57 L HN 0.340 nan 8.230 nan 0.000 0.433 58 Q N -0.014 119.702 119.800 -0.141 0.000 2.444 58 Q HA -0.031 4.309 4.340 -0.001 0.000 0.206 58 Q C 0.047 175.968 176.000 -0.132 0.000 0.948 58 Q CA 0.004 55.740 55.803 -0.111 0.000 0.946 58 Q CB 0.274 28.978 28.738 -0.058 0.000 1.027 58 Q HN 0.306 nan 8.270 nan 0.000 0.513 59 K N -0.438 119.845 120.400 -0.195 0.000 3.160 59 K HA -0.241 4.079 4.320 -0.001 0.000 0.280 59 K C 0.223 176.768 176.600 -0.093 0.000 1.154 59 K CA 0.756 56.935 56.287 -0.179 0.000 0.822 59 K CB -1.127 31.270 32.500 -0.171 0.000 1.239 59 K HN 0.180 nan 8.250 nan 0.000 0.489 60 K N 0.625 120.988 120.400 -0.062 0.000 2.400 60 K HA 0.009 4.329 4.320 -0.001 0.000 0.194 60 K C 0.672 177.266 176.600 -0.010 0.000 1.033 60 K CA 0.907 57.176 56.287 -0.030 0.000 1.021 60 K CB 0.411 32.898 32.500 -0.020 0.000 0.808 60 K HN 0.426 nan 8.250 nan 0.000 0.505 61 S N -0.050 115.648 115.700 -0.002 0.000 2.570 61 S HA 0.377 4.846 4.470 -0.001 0.000 0.270 61 S C -1.824 172.826 174.600 0.083 0.000 1.149 61 S CA -1.157 57.068 58.200 0.040 0.000 0.837 61 S CB 2.225 65.461 63.200 0.060 0.000 1.124 61 S HN -0.144 nan 8.310 nan 0.000 0.465 62 D N 0.581 121.047 120.400 0.110 0.000 2.362 62 D HA 0.727 5.367 4.640 -0.001 0.000 0.247 62 D C -1.004 175.411 176.300 0.192 0.000 1.050 62 D CA -0.245 53.858 54.000 0.172 0.000 0.839 62 D CB 1.948 42.809 40.800 0.101 0.000 1.283 62 D HN 0.504 nan 8.370 nan 0.000 0.477 63 V N 1.574 121.646 119.914 0.263 0.000 2.760 63 V HA 0.208 4.328 4.120 -0.001 0.000 0.309 63 V C 0.184 176.337 176.094 0.100 0.000 1.077 63 V CA -1.035 61.320 62.300 0.091 0.000 0.910 63 V CB 2.149 33.903 31.823 -0.115 0.000 1.008 63 V HN 0.424 nan 8.190 nan 0.000 0.424 64 E N 2.587 122.847 120.200 0.100 0.000 2.442 64 E HA -0.056 4.294 4.350 -0.001 0.000 0.262 64 E C 0.418 177.114 176.600 0.160 0.000 1.004 64 E CA 0.187 56.676 56.400 0.148 0.000 0.928 64 E CB 0.982 30.772 29.700 0.150 0.000 0.937 64 E HN 0.677 nan 8.360 nan 0.000 0.446 65 D N 3.523 124.043 120.400 0.200 0.000 2.149 65 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 65 D C 1.484 177.867 176.300 0.138 0.000 0.990 65 D CA 1.423 55.499 54.000 0.126 0.000 0.839 65 D CB -0.101 40.751 40.800 0.087 0.000 0.948 65 D HN 0.567 nan 8.370 nan 0.000 0.460 66 H N 0.027 119.302 119.070 0.341 0.000 2.299 66 H HA -0.024 4.531 4.556 -0.001 0.000 0.302 66 H C 2.268 177.829 175.328 0.389 0.000 1.078 66 H CA 1.462 57.768 56.048 0.431 0.000 1.323 66 H CB -0.486 29.433 29.762 0.261 0.000 1.381 66 H HN -0.030 nan 8.280 nan 0.000 0.498 67 S N -0.015 115.896 115.700 0.353 0.000 2.365 67 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 67 S C 2.375 177.050 174.600 0.125 0.000 1.039 67 S CA 1.381 59.706 58.200 0.209 0.000 1.033 67 S CB -0.711 62.565 63.200 0.127 0.000 0.887 67 S HN 0.272 nan 8.310 nan 0.000 0.447 68 V N 1.114 121.052 119.914 0.040 0.000 2.515 68 V HA -0.110 4.009 4.120 -0.001 0.000 0.250 68 V C 2.245 178.438 176.094 0.165 0.000 1.058 68 V CA 2.670 64.910 62.300 -0.099 0.000 1.064 68 V CB -0.797 30.742 31.823 -0.473 0.000 0.675 68 V HN 0.803 nan 8.190 nan 0.000 0.461 69 H N -0.292 118.903 119.070 0.210 0.000 2.352 69 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 69 H C 1.978 177.456 175.328 0.249 0.000 1.097 69 H CA 2.448 58.672 56.048 0.292 0.000 1.311 69 H CB -0.153 29.804 29.762 0.325 0.000 1.377 69 H HN 0.442 nan 8.280 nan 0.000 0.504 70 L N -0.393 120.990 121.223 0.268 0.000 2.109 70 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 70 L C 2.440 179.342 176.870 0.053 0.000 1.086 70 L CA 0.732 55.653 54.840 0.135 0.000 0.760 70 L CB -0.333 41.841 42.059 0.192 0.000 0.910 70 L HN 0.311 nan 8.230 nan 0.000 0.437 71 L N -1.248 119.985 121.223 0.017 0.000 2.046 71 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 71 L C 2.540 179.357 176.870 -0.089 0.000 1.077 71 L CA 1.436 56.235 54.840 -0.069 0.000 0.747 71 L CB -0.566 41.388 42.059 -0.175 0.000 0.896 71 L HN 0.123 nan 8.230 nan 0.000 0.432 72 F N -0.482 119.426 119.950 -0.070 0.000 2.161 72 F HA -0.293 4.233 4.527 -0.001 0.000 0.300 72 F C 2.979 178.690 175.800 -0.149 0.000 1.089 72 F CA 1.781 59.727 58.000 -0.090 0.000 1.282 72 F CB -0.298 38.633 39.000 -0.115 0.000 1.010 72 F HN 0.052 nan 8.300 nan 0.000 0.485 73 S N -0.275 115.427 115.700 0.003 0.000 2.371 73 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 73 S C 2.255 176.897 174.600 0.069 0.000 1.029 73 S CA 0.902 59.065 58.200 -0.062 0.000 0.978 73 S CB -0.486 62.688 63.200 -0.043 0.000 0.833 73 S HN 0.279 nan 8.310 nan 0.000 0.466 74 A N 2.022 124.907 122.820 0.110 0.000 1.978 74 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 74 A C 2.051 179.707 177.584 0.120 0.000 1.170 74 A CA 1.757 53.884 52.037 0.150 0.000 0.636 74 A CB -1.117 17.926 19.000 0.071 0.000 0.810 74 A HN 0.781 nan 8.150 nan 0.000 0.448 75 N N -0.763 117.974 118.700 0.063 0.000 2.309 75 N HA -0.140 4.599 4.740 -0.001 0.000 0.182 75 N C 1.938 177.512 175.510 0.106 0.000 1.018 75 N CA 0.918 54.030 53.050 0.103 0.000 0.876 75 N CB -0.058 38.500 38.487 0.118 0.000 0.972 75 N HN 0.535 nan 8.380 nan 0.000 0.434 76 R N -0.675 119.724 120.500 -0.169 0.000 2.062 76 R HA -0.048 4.292 4.340 -0.001 0.000 0.226 76 R C 1.904 178.049 176.300 -0.259 0.000 1.125 76 R CA 1.258 57.033 56.100 -0.542 0.000 0.966 76 R CB -0.285 29.400 30.300 -1.025 0.000 0.861 76 R HN 0.302 nan 8.270 nan 0.000 0.433 77 W N 2.112 123.331 121.300 -0.134 0.000 2.374 77 W HA -0.183 4.477 4.660 -0.001 0.000 0.288 77 W C 2.143 178.657 176.519 -0.008 0.000 1.218 77 W CA 1.388 58.691 57.345 -0.071 0.000 1.245 77 W CB -0.072 29.345 29.460 -0.072 0.000 1.126 77 W HN 0.293 nan 8.180 nan 0.000 0.545 78 E N -0.275 120.062 120.200 0.229 0.000 2.333 78 E HA -0.223 4.127 4.350 -0.001 0.000 0.198 78 E C 1.473 178.165 176.600 0.154 0.000 1.007 78 E CA 1.001 57.501 56.400 0.167 0.000 0.845 78 E CB -0.374 29.404 29.700 0.128 0.000 0.766 78 E HN 0.273 nan 8.360 nan 0.000 0.507 79 Q N 0.467 120.371 119.800 0.174 0.000 2.319 79 Q HA 0.114 4.454 4.340 -0.001 0.000 0.202 79 Q C 2.109 178.191 176.000 0.137 0.000 0.896 79 Q CA 0.141 56.051 55.803 0.179 0.000 0.942 79 Q CB 0.818 29.748 28.738 0.320 0.000 1.083 79 Q HN 0.232 nan 8.270 nan 0.000 0.510 80 V N 1.687 121.671 119.914 0.116 0.000 2.343 80 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 80 V C -0.701 175.446 176.094 0.090 0.000 1.051 80 V CA 1.804 64.154 62.300 0.085 0.000 1.036 80 V CB -1.315 30.569 31.823 0.103 0.000 0.654 80 V HN 0.206 nan 8.190 nan 0.000 0.451 81 P HA -0.154 nan 4.420 nan 0.000 0.215 81 P C 1.927 179.260 177.300 0.056 0.000 1.157 81 P CA 1.176 64.320 63.100 0.074 0.000 0.868 81 P CB -0.070 31.673 31.700 0.072 0.000 0.788 82 L N -0.706 120.552 121.223 0.059 0.000 2.012 82 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 82 L C 2.186 179.078 176.870 0.037 0.000 1.073 82 L CA 1.839 56.706 54.840 0.045 0.000 0.748 82 L CB -1.229 40.859 42.059 0.048 0.000 0.891 82 L HN -0.130 nan 8.230 nan 0.000 0.431 83 I N -0.464 120.134 120.570 0.048 0.000 2.163 83 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 83 I C 2.501 178.627 176.117 0.014 0.000 1.085 83 I CA 1.702 63.020 61.300 0.030 0.000 1.347 83 I CB -0.359 37.667 38.000 0.044 0.000 1.044 83 I HN 0.281 nan 8.210 nan 0.000 0.408 84 K N 0.193 120.606 120.400 0.023 0.000 2.097 84 K HA -0.240 4.080 4.320 -0.001 0.000 0.206 84 K C 2.055 178.664 176.600 0.015 0.000 1.049 84 K CA 1.489 57.787 56.287 0.017 0.000 0.933 84 K CB -0.183 32.335 32.500 0.030 0.000 0.717 84 K HN 0.366 nan 8.250 nan 0.000 0.442 85 E N 1.295 121.507 120.200 0.020 0.000 2.031 85 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 85 E C 1.755 178.360 176.600 0.009 0.000 0.994 85 E CA 1.166 57.575 56.400 0.016 0.000 0.800 85 E CB 0.239 29.950 29.700 0.019 0.000 0.752 85 E HN 0.041 nan 8.360 nan 0.000 0.447 86 K N 0.544 120.949 120.400 0.007 0.000 2.009 86 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 86 K C 2.376 178.974 176.600 -0.004 0.000 1.049 86 K CA 1.190 57.478 56.287 0.001 0.000 0.929 86 K CB -0.602 31.897 32.500 -0.003 0.000 0.714 86 K HN 0.301 nan 8.250 nan 0.000 0.440 87 L N 1.474 122.692 121.223 -0.008 0.000 2.046 87 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 87 L C 2.655 179.521 176.870 -0.007 0.000 1.077 87 L CA 1.629 56.460 54.840 -0.014 0.000 0.747 87 L CB -0.741 41.305 42.059 -0.022 0.000 0.896 87 L HN 0.247 nan 8.230 nan 0.000 0.432 88 S N -0.843 114.856 115.700 -0.001 0.000 2.447 88 S HA -0.213 4.257 4.470 -0.001 0.000 0.233 88 S C 1.757 176.359 174.600 0.003 0.000 1.006 88 S CA 0.789 58.990 58.200 0.002 0.000 0.957 88 S CB -0.277 62.927 63.200 0.006 0.000 0.773 88 S HN 0.499 nan 8.310 nan 0.000 0.507 89 Q N 0.513 120.315 119.800 0.003 0.000 2.444 89 Q HA 0.307 4.646 4.340 -0.001 0.000 0.206 89 Q C 1.203 177.206 176.000 0.006 0.000 0.948 89 Q CA 0.316 56.122 55.803 0.005 0.000 0.946 89 Q CB 0.019 28.760 28.738 0.005 0.000 1.027 89 Q HN 0.812 nan 8.270 nan 0.000 0.513 90 G N 0.079 108.882 108.800 0.005 0.000 2.131 90 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.223 90 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.223 90 G C -0.068 174.839 174.900 0.012 0.000 0.990 90 G CA -0.109 44.997 45.100 0.010 0.000 0.671 90 G HN 0.193 nan 8.290 nan 0.000 0.521 91 V N 1.535 121.451 119.914 0.003 0.000 2.432 91 V HA 0.542 4.661 4.120 -0.001 0.000 0.275 91 V C 0.990 177.074 176.094 -0.016 0.000 1.043 91 V CA -0.011 62.290 62.300 0.001 0.000 0.925 91 V CB 1.460 33.281 31.823 -0.003 0.000 0.985 91 V HN 0.288 nan 8.190 nan 0.000 0.466 92 T N 6.885 121.425 114.554 -0.024 0.000 2.897 92 T HA 0.527 4.876 4.350 -0.001 0.000 0.294 92 T C -0.199 174.467 174.700 -0.056 0.000 1.004 92 T CA -0.029 62.037 62.100 -0.056 0.000 1.106 92 T CB 0.330 69.141 68.868 -0.096 0.000 0.949 92 T HN 0.367 nan 8.240 nan 0.000 0.520 93 L N 3.350 124.531 121.223 -0.070 0.000 2.333 93 L HA 0.553 4.892 4.340 -0.001 0.000 0.280 93 L C -0.547 176.271 176.870 -0.087 0.000 1.004 93 L CA -1.053 53.745 54.840 -0.071 0.000 0.820 93 L CB 1.778 43.795 42.059 -0.069 0.000 1.247 93 L HN 0.309 nan 8.230 nan 0.000 0.416 94 V N 4.494 124.363 119.914 -0.074 0.000 2.350 94 V HA 0.359 4.479 4.120 -0.001 0.000 0.276 94 V C -0.032 176.022 176.094 -0.067 0.000 1.028 94 V CA -0.530 61.727 62.300 -0.071 0.000 0.860 94 V CB 1.904 33.696 31.823 -0.052 0.000 0.990 94 V HN 0.431 nan 8.190 nan 0.000 0.453 95 V N 3.760 123.633 119.914 -0.067 0.000 2.409 95 V HA 0.362 4.481 4.120 -0.001 0.000 0.291 95 V C -0.241 175.868 176.094 0.025 0.000 1.020 95 V CA -0.662 61.618 62.300 -0.033 0.000 0.848 95 V CB 1.859 33.652 31.823 -0.051 0.000 0.990 95 V HN 0.851 nan 8.190 nan 0.000 0.430 96 D N 6.261 126.676 120.400 0.025 0.000 2.422 96 D HA 0.391 5.030 4.640 -0.001 0.000 0.227 96 D C 0.294 176.682 176.300 0.147 0.000 1.190 96 D CA 0.080 54.114 54.000 0.057 0.000 0.905 96 D CB -0.122 40.685 40.800 0.011 0.000 1.034 96 D HN 0.599 nan 8.370 nan 0.000 0.507 97 R N 0.999 121.628 120.500 0.215 0.000 0.959 97 R HA -0.217 4.122 4.340 -0.001 0.000 0.432 97 R C -1.407 175.184 176.300 0.484 0.000 1.366 97 R CA 0.046 56.340 56.100 0.324 0.000 1.194 97 R CB -1.007 29.457 30.300 0.273 0.000 3.435 97 R HN 0.543 nan 8.270 nan 0.000 0.516 98 Y N -0.313 120.139 120.300 0.253 0.000 3.129 98 Y HA 0.547 5.096 4.550 -0.001 0.000 0.266 98 Y C 0.605 176.420 175.900 -0.142 0.000 2.052 98 Y CA 0.358 58.482 58.100 0.041 0.000 1.035 98 Y CB 0.071 38.538 38.460 0.012 0.000 2.140 98 Y HN 0.591 nan 8.280 nan 0.000 0.420 99 A N 0.254 122.601 122.820 -0.788 0.000 2.070 99 A HA -0.051 4.268 4.320 -0.001 0.000 0.220 99 A C 1.715 179.105 177.584 -0.324 0.000 1.159 99 A CA 1.599 53.200 52.037 -0.727 0.000 0.656 99 A CB -1.261 17.061 19.000 -1.130 0.000 0.800 99 A HN 0.564 nan 8.150 nan 0.000 0.453 100 F N 0.054 120.160 119.950 0.260 0.000 2.102 100 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 100 F C 2.809 178.837 175.800 0.379 0.000 1.105 100 F CA 1.411 59.704 58.000 0.489 0.000 1.239 100 F CB -0.649 38.778 39.000 0.710 0.000 0.991 100 F HN 0.113 nan 8.300 nan 0.000 0.474 101 S N 0.137 116.188 115.700 0.586 0.000 2.383 101 S HA -0.138 4.332 4.470 -0.001 0.000 0.229 101 S C 2.441 177.174 174.600 0.222 0.000 1.030 101 S CA 1.179 59.675 58.200 0.493 0.000 1.002 101 S CB -1.026 62.404 63.200 0.383 0.000 0.829 101 S HN 0.521 nan 8.310 nan 0.000 0.467 102 G N 1.022 109.857 108.800 0.059 0.000 2.446 102 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 102 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 102 G C 1.448 176.424 174.900 0.127 0.000 1.168 102 G CA 1.158 46.223 45.100 -0.059 0.000 0.771 102 G HN 0.442 nan 8.290 nan 0.000 0.551 103 V N 1.395 121.408 119.914 0.164 0.000 2.379 103 V HA -0.043 4.077 4.120 -0.001 0.000 0.245 103 V C 3.294 179.376 176.094 -0.020 0.000 1.044 103 V CA 1.888 64.278 62.300 0.150 0.000 1.036 103 V CB -0.721 31.182 31.823 0.134 0.000 0.664 103 V HN 0.473 nan 8.190 nan 0.000 0.453 104 A N -0.594 122.127 122.820 -0.166 0.000 1.930 104 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 104 A C 2.022 179.326 177.584 -0.466 0.000 1.175 104 A CA 1.656 53.395 52.037 -0.495 0.000 0.627 104 A CB -0.611 17.611 19.000 -1.297 0.000 0.815 104 A HN 0.462 nan 8.150 nan 0.000 0.443 105 F N 0.229 120.026 119.950 -0.255 0.000 2.128 105 F HA -0.070 4.457 4.527 -0.000 0.000 0.295 105 F C 2.766 178.459 175.800 -0.179 0.000 1.100 105 F CA 1.919 59.798 58.000 -0.201 0.000 1.260 105 F CB -0.742 38.152 39.000 -0.175 0.000 1.009 105 F HN 0.114 nan 8.300 nan 0.000 0.476 106 T N -0.897 113.662 114.554 0.008 0.000 2.857 106 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 106 T C 2.282 176.807 174.700 -0.291 0.000 1.048 106 T CA 1.267 63.250 62.100 -0.195 0.000 1.139 106 T CB -0.909 67.861 68.868 -0.164 0.000 0.874 106 T HN 0.405 nan 8.240 nan 0.000 0.455 107 G N 0.926 109.622 108.800 -0.173 0.000 2.498 107 G HA2 0.020 3.980 3.960 -0.001 0.000 0.219 107 G HA3 0.020 3.980 3.960 -0.001 0.000 0.219 107 G C 1.609 176.391 174.900 -0.196 0.000 1.119 107 G CA 0.717 45.742 45.100 -0.124 0.000 0.766 107 G HN 0.571 nan 8.290 nan 0.000 0.552 108 A N -0.142 122.465 122.820 -0.355 0.000 2.167 108 A HA 0.243 4.563 4.320 -0.001 0.000 0.214 108 A C 1.376 178.763 177.584 -0.328 0.000 1.151 108 A CA 0.480 52.191 52.037 -0.543 0.000 0.735 108 A CB 0.010 18.251 19.000 -1.265 0.000 0.802 108 A HN 0.386 nan 8.150 nan 0.000 0.467 109 K N 0.996 121.328 120.400 -0.113 0.000 2.098 109 K HA 0.312 4.632 4.320 -0.001 0.000 0.257 109 K C -0.344 176.345 176.600 0.148 0.000 0.999 109 K CA -0.648 55.688 56.287 0.081 0.000 0.924 109 K CB 0.623 33.166 32.500 0.072 0.000 1.028 109 K HN 0.157 nan 8.250 nan 0.000 0.466 110 E N 1.944 122.238 120.200 0.157 0.000 2.392 110 E HA -0.033 4.317 4.350 -0.001 0.000 0.264 110 E C -0.247 176.415 176.600 0.104 0.000 1.024 110 E CA 0.197 56.658 56.400 0.101 0.000 0.903 110 E CB 0.353 30.090 29.700 0.062 0.000 0.963 110 E HN 0.520 nan 8.360 nan 0.000 0.432 111 N N 0.965 119.662 118.700 -0.005 0.000 2.776 111 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 111 N C -1.201 174.096 175.510 -0.355 0.000 1.111 111 N CA 0.806 53.763 53.050 -0.155 0.000 0.711 111 N CB -1.769 36.596 38.487 -0.204 0.000 1.065 111 N HN 0.305 nan 8.380 nan 0.000 0.556 112 F N 0.717 120.587 119.950 -0.134 0.000 2.434 112 F HA 0.328 4.855 4.527 -0.000 0.000 0.355 112 F C 0.761 176.516 175.800 -0.074 0.000 1.115 112 F CA -0.852 57.056 58.000 -0.154 0.000 1.010 112 F CB 1.123 40.017 39.000 -0.176 0.000 1.234 112 F HN 0.004 nan 8.300 nan 0.000 0.439 113 S N 2.884 118.635 115.700 0.086 0.000 2.576 113 S HA 0.169 4.638 4.470 -0.001 0.000 0.276 113 S C 1.061 175.726 174.600 0.108 0.000 1.339 113 S CA -0.730 57.516 58.200 0.077 0.000 1.039 113 S CB 1.182 64.420 63.200 0.063 0.000 0.902 113 S HN 0.654 nan 8.310 nan 0.000 0.516 114 L N 1.750 122.989 121.223 0.027 0.000 2.079 114 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 114 L C 2.213 179.061 176.870 -0.037 0.000 1.081 114 L CA 2.189 57.016 54.840 -0.022 0.000 0.752 114 L CB -0.982 41.032 42.059 -0.074 0.000 0.896 114 L HN 1.022 nan 8.230 nan 0.000 0.433 115 D N -1.909 118.484 120.400 -0.012 0.000 2.092 115 D HA -0.326 4.313 4.640 -0.001 0.000 0.193 115 D C 2.011 178.326 176.300 0.025 0.000 0.994 115 D CA 1.677 55.660 54.000 -0.028 0.000 0.828 115 D CB -0.339 40.465 40.800 0.007 0.000 0.963 115 D HN 0.410 nan 8.370 nan 0.000 0.450 116 W N 0.366 121.645 121.300 -0.034 0.000 2.358 116 W HA -0.197 4.463 4.660 -0.001 0.000 0.303 116 W C 2.304 178.833 176.519 0.016 0.000 1.208 116 W CA 1.339 58.688 57.345 0.006 0.000 1.274 116 W CB -0.450 29.023 29.460 0.022 0.000 1.138 116 W HN 0.119 nan 8.180 nan 0.000 0.515 117 C N 0.481 119.912 119.300 0.219 0.000 2.435 117 C HA -0.130 4.330 4.460 -0.001 0.000 0.279 117 C C 2.495 177.525 174.990 0.067 0.000 1.321 117 C CA 1.391 60.443 59.018 0.056 0.000 1.752 117 C CB -1.200 26.577 27.740 0.062 0.000 1.959 117 C HN 0.310 nan 8.230 nan 0.000 0.500 118 K N 0.226 120.563 120.400 -0.105 0.000 2.155 118 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 118 K C 2.273 178.857 176.600 -0.027 0.000 1.052 118 K CA 0.878 57.035 56.287 -0.217 0.000 0.948 118 K CB -0.153 31.932 32.500 -0.692 0.000 0.728 118 K HN 0.456 nan 8.250 nan 0.000 0.448 119 Q N 0.328 120.058 119.800 -0.116 0.000 2.077 119 Q HA -0.147 4.193 4.340 -0.001 0.000 0.206 119 Q C -0.743 175.256 176.000 -0.003 0.000 0.989 119 Q CA 1.713 57.468 55.803 -0.081 0.000 0.853 119 Q CB -1.649 26.973 28.738 -0.194 0.000 0.907 119 Q HN 0.303 nan 8.270 nan 0.000 0.418 120 P HA -0.103 nan 4.420 nan 0.000 0.218 120 P C 0.479 177.943 177.300 0.272 0.000 1.148 120 P CA 1.273 64.407 63.100 0.057 0.000 0.822 120 P CB -0.054 31.648 31.700 0.004 0.000 0.784 121 D N -1.222 119.292 120.400 0.191 0.000 2.340 121 D HA 0.025 4.665 4.640 -0.001 0.000 0.220 121 D C 0.308 176.700 176.300 0.153 0.000 1.039 121 D CA 0.169 54.219 54.000 0.083 0.000 0.866 121 D CB 0.034 40.764 40.800 -0.116 0.000 0.913 121 D HN 0.001 nan 8.370 nan 0.000 0.523 122 V N 0.562 120.655 119.914 0.298 0.000 2.599 122 V HA 0.267 4.387 4.120 -0.001 0.000 0.300 122 V C 1.671 177.942 176.094 0.294 0.000 1.034 122 V CA 1.343 63.817 62.300 0.291 0.000 1.115 122 V CB 0.756 32.719 31.823 0.233 0.000 0.934 122 V HN 0.496 nan 8.190 nan 0.000 0.485 123 G N 3.794 112.711 108.800 0.195 0.000 2.213 123 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.236 123 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.236 123 G C 0.177 175.143 174.900 0.109 0.000 0.991 123 G CA 0.044 45.287 45.100 0.237 0.000 0.629 123 G HN 0.554 nan 8.290 nan 0.000 0.517 124 L N 1.669 122.747 121.223 -0.241 0.000 2.479 124 L HA 0.286 4.625 4.340 -0.001 0.000 0.270 124 L C -1.505 175.210 176.870 -0.259 0.000 1.236 124 L CA -1.530 52.939 54.840 -0.619 0.000 0.823 124 L CB 0.188 41.743 42.059 -0.841 0.000 1.098 124 L HN -0.060 nan 8.230 nan 0.000 0.500 125 P HA -0.038 nan 4.420 nan 0.000 0.261 125 P C -0.996 176.266 177.300 -0.064 0.000 1.183 125 P CA 0.262 63.317 63.100 -0.076 0.000 0.761 125 P CB 0.305 31.973 31.700 -0.054 0.000 0.785 126 K N 5.796 126.149 120.400 -0.077 0.000 2.297 126 K HA 0.256 4.576 4.320 -0.001 0.000 0.286 126 K C -2.326 174.210 176.600 -0.106 0.000 1.053 126 K CA -2.026 54.207 56.287 -0.090 0.000 0.940 126 K CB 0.043 32.498 32.500 -0.076 0.000 1.019 126 K HN 0.267 nan 8.250 nan 0.000 0.475 127 P HA -0.004 nan 4.420 nan 0.000 0.268 127 P C -0.435 176.776 177.300 -0.148 0.000 1.205 127 P CA -0.062 62.932 63.100 -0.177 0.000 0.771 127 P CB 0.640 32.229 31.700 -0.185 0.000 0.858 128 D N 1.175 121.492 120.400 -0.138 0.000 2.277 128 D HA 0.007 4.646 4.640 -0.001 0.000 0.208 128 D C 0.403 176.628 176.300 -0.126 0.000 0.962 128 D CA 1.263 55.196 54.000 -0.112 0.000 0.865 128 D CB 0.249 40.994 40.800 -0.092 0.000 0.939 128 D HN 0.140 nan 8.370 nan 0.000 0.510 129 L N 0.229 121.357 121.223 -0.158 0.000 2.526 129 L HA 0.297 4.637 4.340 -0.001 0.000 0.263 129 L C -1.674 175.058 176.870 -0.231 0.000 0.943 129 L CA -0.685 54.056 54.840 -0.166 0.000 0.859 129 L CB 2.473 44.461 42.059 -0.118 0.000 1.313 129 L HN -0.359 nan 8.230 nan 0.000 0.406 130 V N 6.181 125.904 119.914 -0.319 0.000 2.349 130 V HA 0.443 4.563 4.120 -0.001 0.000 0.284 130 V C -0.082 175.903 176.094 -0.182 0.000 1.014 130 V CA -0.448 61.590 62.300 -0.437 0.000 0.826 130 V CB 1.292 32.425 31.823 -1.149 0.000 1.009 130 V HN 0.627 nan 8.190 nan 0.000 0.431 131 L N 5.064 126.246 121.223 -0.068 0.000 2.305 131 L HA 0.486 4.825 4.340 -0.001 0.000 0.281 131 L C -0.563 176.385 176.870 0.131 0.000 1.085 131 L CA -0.115 54.746 54.840 0.036 0.000 0.813 131 L CB 0.909 42.961 42.059 -0.011 0.000 1.157 131 L HN 0.554 nan 8.230 nan 0.000 0.436 132 F N 4.436 124.417 119.950 0.053 0.000 2.375 132 F HA 0.429 4.956 4.527 -0.001 0.000 0.361 132 F C -0.609 175.169 175.800 -0.035 0.000 1.117 132 F CA -0.788 57.217 58.000 0.007 0.000 1.037 132 F CB 1.018 40.040 39.000 0.037 0.000 1.192 132 F HN 0.165 nan 8.300 nan 0.000 0.452 133 L N 5.909 126.790 121.223 -0.570 0.000 2.385 133 L HA 0.247 4.587 4.340 -0.001 0.000 0.285 133 L C 0.110 176.696 176.870 -0.474 0.000 1.125 133 L CA 0.357 54.970 54.840 -0.378 0.000 0.890 133 L CB 0.418 42.310 42.059 -0.279 0.000 1.251 133 L HN 0.604 nan 8.230 nan 0.000 0.445 134 Q N 2.879 122.559 119.800 -0.199 0.000 2.286 134 Q HA 0.594 4.933 4.340 -0.001 0.000 0.257 134 Q C -1.240 174.741 176.000 -0.032 0.000 0.941 134 Q CA -0.312 55.463 55.803 -0.047 0.000 0.912 134 Q CB 0.974 29.789 28.738 0.128 0.000 1.192 134 Q HN 0.511 nan 8.270 nan 0.000 0.410 135 L N 2.670 123.889 121.223 -0.008 0.000 2.545 135 L HA 0.290 4.630 4.340 -0.001 0.000 0.258 135 L C -1.622 175.270 176.870 0.036 0.000 0.942 135 L CA -0.577 54.265 54.840 0.002 0.000 0.855 135 L CB 2.285 44.326 42.059 -0.029 0.000 1.374 135 L HN 0.606 nan 8.230 nan 0.000 0.411 136 Q N 3.887 123.708 119.800 0.034 0.000 2.330 136 Q HA 0.171 4.510 4.340 -0.001 0.000 0.279 136 Q C 1.135 177.162 176.000 0.046 0.000 1.024 136 Q CA 0.235 56.065 55.803 0.045 0.000 0.900 136 Q CB 0.981 29.738 28.738 0.032 0.000 1.221 136 Q HN 0.791 nan 8.270 nan 0.000 0.396 137 L N 1.559 122.824 121.223 0.070 0.000 2.081 137 L HA -0.325 4.015 4.340 -0.001 0.000 0.212 137 L C 2.049 178.951 176.870 0.053 0.000 1.080 137 L CA 1.692 56.582 54.840 0.084 0.000 0.754 137 L CB -0.504 41.625 42.059 0.117 0.000 0.893 137 L HN 0.771 nan 8.230 nan 0.000 0.433 138 A N 0.021 122.866 122.820 0.042 0.000 1.858 138 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 138 A C 1.883 179.464 177.584 -0.005 0.000 1.190 138 A CA 2.002 54.052 52.037 0.021 0.000 0.617 138 A CB -0.548 18.466 19.000 0.023 0.000 0.827 138 A HN 0.389 nan 8.150 nan 0.000 0.443 139 D N 0.278 120.678 120.400 -0.001 0.000 2.218 139 D HA -0.018 4.621 4.640 -0.001 0.000 0.204 139 D C 1.990 178.271 176.300 -0.032 0.000 0.976 139 D CA 1.333 55.325 54.000 -0.014 0.000 0.853 139 D CB -0.428 40.368 40.800 -0.007 0.000 0.939 139 D HN 0.457 nan 8.370 nan 0.000 0.481 140 A N 0.646 123.448 122.820 -0.029 0.000 2.066 140 A HA 0.124 4.444 4.320 -0.001 0.000 0.218 140 A C 2.206 179.712 177.584 -0.130 0.000 1.157 140 A CA 1.536 53.543 52.037 -0.051 0.000 0.670 140 A CB -0.271 18.723 19.000 -0.010 0.000 0.804 140 A HN 0.232 nan 8.150 nan 0.000 0.453 141 A N -0.738 121.989 122.820 -0.155 0.000 2.081 141 A HA 0.314 4.634 4.320 -0.001 0.000 0.214 141 A C 2.153 179.629 177.584 -0.180 0.000 1.158 141 A CA 1.539 53.404 52.037 -0.287 0.000 0.724 141 A CB -0.507 18.342 19.000 -0.252 0.000 0.826 141 A HN 0.569 nan 8.150 nan 0.000 0.463 142 K N 0.440 120.779 120.400 -0.101 0.000 2.504 142 K HA 0.063 4.383 4.320 -0.001 0.000 0.195 142 K C 1.211 177.771 176.600 -0.068 0.000 1.036 142 K CA 0.797 57.044 56.287 -0.067 0.000 0.984 142 K CB -0.633 31.843 32.500 -0.039 0.000 0.788 142 K HN 0.543 nan 8.250 nan 0.000 0.488 143 R N 0.087 120.534 120.500 -0.087 0.000 3.710 143 R HA 0.322 4.661 4.340 -0.001 0.000 0.201 143 R C 1.226 177.477 176.300 -0.082 0.000 1.641 143 R CA 0.514 56.571 56.100 -0.071 0.000 1.390 143 R CB -0.559 29.703 30.300 -0.063 0.000 1.341 143 R HN 0.616 nan 8.270 nan 0.000 0.728 144 G N 0.863 109.623 108.800 -0.066 0.000 2.720 144 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.293 144 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.293 144 G C -0.173 174.681 174.900 -0.078 0.000 1.256 144 G CA -0.186 44.881 45.100 -0.055 0.000 0.974 144 G HN 0.799 nan 8.290 nan 0.000 0.551 145 A N -1.750 121.015 122.820 -0.091 0.000 2.566 145 A HA 0.683 5.003 4.320 -0.001 0.000 0.290 145 A C -0.621 176.911 177.584 -0.086 0.000 1.071 145 A CA -0.115 51.855 52.037 -0.111 0.000 0.658 145 A CB 0.079 19.071 19.000 -0.014 0.000 1.285 145 A HN 1.364 nan 8.150 nan 0.000 0.427 146 F N 1.095 121.066 119.950 0.035 0.000 2.563 146 F HA 0.400 4.926 4.527 -0.001 0.000 0.363 146 F C 1.621 177.438 175.800 0.028 0.000 1.123 146 F CA 1.433 59.457 58.000 0.041 0.000 1.307 146 F CB 0.918 39.947 39.000 0.047 0.000 1.115 146 F HN 0.776 nan 8.300 nan 0.000 0.592 147 G N -0.243 108.724 108.800 0.278 0.000 2.563 147 G HA2 0.368 4.328 3.960 -0.001 0.000 0.283 147 G HA3 0.368 4.328 3.960 -0.001 0.000 0.283 147 G C 0.154 175.119 174.900 0.108 0.000 1.309 147 G CA -0.041 45.144 45.100 0.142 0.000 1.022 147 G HN 0.928 nan 8.290 nan 0.000 0.501 148 H N -0.734 118.363 119.070 0.045 0.000 2.537 148 H HA 0.457 5.013 4.556 -0.001 0.000 0.295 148 H C 0.738 176.041 175.328 -0.042 0.000 1.054 148 H CA 0.187 56.236 56.048 0.001 0.000 1.156 148 H CB -0.334 29.425 29.762 -0.005 0.000 1.468 148 H HN 0.529 nan 8.280 nan 0.000 0.551 149 E N 0.481 120.660 120.200 -0.036 0.000 2.314 149 E HA 0.264 4.614 4.350 -0.001 0.000 0.262 149 E C -0.104 176.392 176.600 -0.173 0.000 1.093 149 E CA -0.950 55.391 56.400 -0.098 0.000 0.908 149 E CB 1.704 31.366 29.700 -0.064 0.000 1.091 149 E HN 0.488 nan 8.360 nan 0.000 0.425 150 R N 0.502 120.805 120.500 -0.329 0.000 2.697 150 R HA -0.103 4.236 4.340 -0.001 0.000 0.265 150 R C -0.129 175.913 176.300 -0.429 0.000 1.009 150 R CA 1.053 56.835 56.100 -0.530 0.000 1.099 150 R CB 0.060 29.787 30.300 -0.954 0.000 0.965 150 R HN 0.741 nan 8.270 nan 0.000 0.428 151 Y N -1.538 118.573 120.300 -0.316 0.000 4.894 151 Y HA -0.306 4.243 4.550 -0.001 0.000 0.270 151 Y C -0.036 175.796 175.900 -0.113 0.000 0.930 151 Y CA 0.545 58.415 58.100 -0.384 0.000 1.814 151 Y CB -0.869 37.481 38.460 -0.183 0.000 1.235 151 Y HN 0.671 nan 8.280 nan 0.000 0.480 152 E N 2.489 122.678 120.200 -0.019 0.000 2.148 152 E HA 0.127 4.477 4.350 -0.001 0.000 0.308 152 E C -0.186 175.949 176.600 -0.776 0.000 1.278 152 E CA 0.178 56.487 56.400 -0.152 0.000 1.368 152 E CB -0.484 29.232 29.700 0.028 0.000 1.229 152 E HN 0.523 nan 8.360 nan 0.000 0.494 153 N N -2.257 116.100 118.700 -0.571 0.000 2.331 153 N HA 0.206 4.945 4.740 -0.001 0.000 0.280 153 N C 0.800 176.209 175.510 -0.168 0.000 1.155 153 N CA -0.790 51.902 53.050 -0.596 0.000 0.822 153 N CB 1.116 39.453 38.487 -0.251 0.000 1.619 153 N HN -0.028 nan 8.380 nan 0.000 0.476 154 G N 0.468 109.255 108.800 -0.021 0.000 2.469 154 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 154 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 154 G C 1.272 176.250 174.900 0.130 0.000 1.150 154 G CA 1.200 46.409 45.100 0.182 0.000 0.763 154 G HN 0.831 nan 8.290 nan 0.000 0.561 155 A N 0.143 123.020 122.820 0.095 0.000 1.902 155 A HA 0.086 4.405 4.320 -0.001 0.000 0.217 155 A C 2.209 179.834 177.584 0.068 0.000 1.181 155 A CA 1.566 53.648 52.037 0.075 0.000 0.623 155 A CB -0.528 18.515 19.000 0.071 0.000 0.818 155 A HN 0.406 nan 8.150 nan 0.000 0.443 156 F N 0.363 120.301 119.950 -0.019 0.000 2.146 156 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 156 F C 2.565 178.317 175.800 -0.080 0.000 1.096 156 F CA 1.844 59.812 58.000 -0.052 0.000 1.275 156 F CB -0.042 38.948 39.000 -0.017 0.000 1.008 156 F HN 0.182 nan 8.300 nan 0.000 0.480 157 Q N 0.361 120.269 119.800 0.181 0.000 2.124 157 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 157 Q C 2.200 178.198 176.000 -0.004 0.000 0.977 157 Q CA 1.411 57.288 55.803 0.125 0.000 0.850 157 Q CB -0.640 28.265 28.738 0.277 0.000 0.901 157 Q HN 0.498 nan 8.270 nan 0.000 0.429 158 E N 1.010 121.212 120.200 0.004 0.000 2.106 158 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 158 E C 1.897 178.437 176.600 -0.100 0.000 0.984 158 E CA 0.774 57.169 56.400 -0.008 0.000 0.806 158 E CB 0.154 29.862 29.700 0.013 0.000 0.750 158 E HN 0.291 nan 8.360 nan 0.000 0.458 159 R N -0.155 120.204 120.500 -0.235 0.000 2.090 159 R HA 0.017 4.356 4.340 -0.001 0.000 0.228 159 R C 2.414 178.463 176.300 -0.417 0.000 1.110 159 R CA 0.992 56.898 56.100 -0.324 0.000 0.973 159 R CB -0.233 29.809 30.300 -0.430 0.000 0.869 159 R HN 0.073 nan 8.270 nan 0.000 0.440 160 A N 1.335 123.800 122.820 -0.592 0.000 1.902 160 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 160 A C 2.046 179.464 177.584 -0.275 0.000 1.181 160 A CA 1.061 52.700 52.037 -0.663 0.000 0.623 160 A CB -0.493 17.895 19.000 -1.020 0.000 0.818 160 A HN 0.217 nan 8.150 nan 0.000 0.443 161 L N -0.166 121.044 121.223 -0.022 0.000 2.012 161 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 161 L C 2.444 179.403 176.870 0.147 0.000 1.073 161 L CA 1.894 56.860 54.840 0.210 0.000 0.748 161 L CB -0.624 41.572 42.059 0.228 0.000 0.891 161 L HN 0.263 nan 8.230 nan 0.000 0.431 162 R N -0.693 119.838 120.500 0.052 0.000 2.096 162 R HA -0.189 4.151 4.340 -0.001 0.000 0.240 162 R C 2.339 178.624 176.300 -0.024 0.000 1.139 162 R CA 1.794 57.915 56.100 0.035 0.000 0.952 162 R CB -1.814 28.457 30.300 -0.048 0.000 0.854 162 R HN 0.474 nan 8.270 nan 0.000 0.436 163 C N -0.183 119.034 119.300 -0.137 0.000 2.429 163 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 163 C C 2.622 177.520 174.990 -0.153 0.000 1.262 163 C CA 0.309 59.218 59.018 -0.182 0.000 1.733 163 C CB -1.281 26.279 27.740 -0.299 0.000 2.010 163 C HN 0.371 nan 8.230 nan 0.000 0.483 164 F N 0.187 120.043 119.950 -0.156 0.000 2.091 164 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 164 F C 2.790 178.271 175.800 -0.532 0.000 1.103 164 F CA 1.887 59.710 58.000 -0.294 0.000 1.228 164 F CB -0.597 38.183 39.000 -0.367 0.000 0.984 164 F HN 0.410 nan 8.300 nan 0.000 0.477 165 H N -0.221 118.753 119.070 -0.159 0.000 2.421 165 H HA -0.126 4.430 4.556 -0.001 0.000 0.298 165 H C 2.205 177.392 175.328 -0.235 0.000 1.087 165 H CA 1.273 57.158 56.048 -0.272 0.000 1.330 165 H CB -0.293 29.359 29.762 -0.182 0.000 1.388 165 H HN 0.338 nan 8.280 nan 0.000 0.526 166 Q N 0.562 120.328 119.800 -0.057 0.000 2.119 166 Q HA -0.057 4.282 4.340 -0.001 0.000 0.201 166 Q C 2.690 178.647 176.000 -0.071 0.000 0.972 166 Q CA 0.582 56.346 55.803 -0.065 0.000 0.847 166 Q CB -0.348 28.357 28.738 -0.056 0.000 0.903 166 Q HN 0.473 nan 8.270 nan 0.000 0.433 167 L N -0.314 120.878 121.223 -0.052 0.000 2.291 167 L HA -0.040 4.300 4.340 -0.001 0.000 0.214 167 L C 2.264 179.087 176.870 -0.078 0.000 1.120 167 L CA 0.442 55.348 54.840 0.110 0.000 0.799 167 L CB -0.281 42.015 42.059 0.394 0.000 0.925 167 L HN 0.197 nan 8.230 nan 0.000 0.446 168 M N -0.686 118.574 119.600 -0.568 0.000 2.476 168 M HA -0.126 4.354 4.480 -0.001 0.000 0.262 168 M C 1.755 177.783 176.300 -0.454 0.000 1.079 168 M CA 1.263 55.913 55.300 -1.084 0.000 1.104 168 M CB -0.074 31.875 32.600 -1.084 0.000 1.409 168 M HN 0.089 nan 8.290 nan 0.000 0.467 169 K N -0.104 120.180 120.400 -0.193 0.000 2.504 169 K HA -0.064 4.255 4.320 -0.001 0.000 0.195 169 K C 0.313 176.936 176.600 0.038 0.000 1.036 169 K CA 0.339 56.586 56.287 -0.067 0.000 0.984 169 K CB -0.143 32.330 32.500 -0.044 0.000 0.788 169 K HN 0.146 nan 8.250 nan 0.000 0.488 170 D N 1.843 122.323 120.400 0.134 0.000 2.383 170 D HA -0.023 4.617 4.640 -0.001 0.000 0.245 170 D C 0.535 177.016 176.300 0.302 0.000 1.263 170 D CA 0.199 54.359 54.000 0.265 0.000 0.936 170 D CB 0.913 41.986 40.800 0.455 0.000 1.053 170 D HN 0.156 nan 8.370 nan 0.000 0.507 171 T N -0.695 113.977 114.554 0.196 0.000 3.160 171 T HA -0.101 4.249 4.350 -0.001 0.000 0.257 171 T C 1.662 176.463 174.700 0.168 0.000 1.147 171 T CA 0.620 62.828 62.100 0.181 0.000 1.064 171 T CB -0.331 68.605 68.868 0.113 0.000 0.949 171 T HN 0.359 nan 8.240 nan 0.000 0.526 172 T N -0.038 114.629 114.554 0.189 0.000 3.072 172 T HA 0.247 4.596 4.350 -0.001 0.000 0.266 172 T C 0.486 175.255 174.700 0.116 0.000 1.127 172 T CA 0.033 62.221 62.100 0.146 0.000 1.107 172 T CB -0.466 68.498 68.868 0.159 0.000 0.910 172 T HN 0.387 nan 8.240 nan 0.000 0.513 173 L N 1.772 123.084 121.223 0.148 0.000 2.334 173 L HA 0.486 4.825 4.340 -0.001 0.000 0.276 173 L C 0.127 176.975 176.870 -0.037 0.000 1.014 173 L CA -1.093 53.737 54.840 -0.017 0.000 0.815 173 L CB 1.462 43.412 42.059 -0.182 0.000 1.268 173 L HN -0.054 nan 8.230 nan 0.000 0.428 174 N N 2.190 120.808 118.700 -0.136 0.000 2.895 174 N HA 0.074 4.814 4.740 -0.001 0.000 0.277 174 N C -1.241 174.201 175.510 -0.114 0.000 1.185 174 N CA -0.280 52.727 53.050 -0.072 0.000 1.106 174 N CB -0.033 38.407 38.487 -0.077 0.000 1.422 174 N HN 0.281 nan 8.380 nan 0.000 0.521 175 W N 2.736 124.004 121.300 -0.053 0.000 2.272 175 W HA 0.361 5.021 4.660 -0.000 0.000 0.318 175 W C 0.415 176.913 176.519 -0.036 0.000 1.255 175 W CA -0.543 56.760 57.345 -0.070 0.000 1.200 175 W CB 0.880 30.290 29.460 -0.084 0.000 1.170 175 W HN -0.057 nan 8.180 nan 0.000 0.549 176 K N 4.385 124.923 120.400 0.230 0.000 2.426 176 K HA 0.379 4.699 4.320 -0.001 0.000 0.254 176 K C -0.434 176.274 176.600 0.181 0.000 0.936 176 K CA -0.939 55.438 56.287 0.149 0.000 0.801 176 K CB 1.669 34.210 32.500 0.069 0.000 1.139 176 K HN 0.281 nan 8.250 nan 0.000 0.424 177 M N 2.434 122.125 119.600 0.152 0.000 2.211 177 M HA 0.283 4.763 4.480 -0.001 0.000 0.356 177 M C 0.050 176.409 176.300 0.098 0.000 1.216 177 M CA -0.700 54.696 55.300 0.160 0.000 1.134 177 M CB 0.651 33.328 32.600 0.128 0.000 1.564 177 M HN 0.149 nan 8.290 nan 0.000 0.463 178 V N 2.147 122.110 119.914 0.081 0.000 2.540 178 V HA 0.204 4.324 4.120 -0.001 0.000 0.302 178 V C -0.311 175.793 176.094 0.016 0.000 1.035 178 V CA -0.989 61.328 62.300 0.029 0.000 0.873 178 V CB 2.086 33.908 31.823 -0.002 0.000 0.992 178 V HN 0.732 nan 8.190 nan 0.000 0.428 179 D N 3.858 124.266 120.400 0.012 0.000 2.435 179 D HA 0.316 4.955 4.640 -0.001 0.000 0.230 179 D C 0.896 177.191 176.300 -0.008 0.000 1.215 179 D CA 0.047 54.051 54.000 0.008 0.000 0.947 179 D CB 1.386 42.193 40.800 0.012 0.000 1.048 179 D HN 0.645 nan 8.370 nan 0.000 0.512 180 A N 2.761 125.566 122.820 -0.024 0.000 2.235 180 A HA -0.038 4.281 4.320 -0.001 0.000 0.208 180 A C 1.946 179.516 177.584 -0.023 0.000 1.172 180 A CA 0.762 52.777 52.037 -0.036 0.000 0.786 180 A CB -0.303 18.652 19.000 -0.075 0.000 0.804 180 A HN 0.519 nan 8.150 nan 0.000 0.479 181 S N -0.401 115.292 115.700 -0.012 0.000 2.527 181 S HA 0.068 4.538 4.470 -0.001 0.000 0.222 181 S C 0.888 175.485 174.600 -0.005 0.000 0.985 181 S CA -0.003 58.192 58.200 -0.008 0.000 0.921 181 S CB -0.118 63.081 63.200 -0.002 0.000 0.772 181 S HN 0.537 nan 8.310 nan 0.000 0.529 182 K N 2.138 122.536 120.400 -0.003 0.000 2.273 182 K HA 0.287 4.607 4.320 -0.001 0.000 0.240 182 K C 0.707 177.308 176.600 0.001 0.000 1.056 182 K CA 0.131 56.419 56.287 0.000 0.000 0.910 182 K CB 0.177 32.679 32.500 0.003 0.000 1.196 182 K HN 0.410 nan 8.250 nan 0.000 0.509 183 S N -0.326 115.377 115.700 0.005 0.000 2.576 183 S HA 0.026 4.495 4.470 -0.001 0.000 0.272 183 S C 1.497 176.105 174.600 0.013 0.000 1.352 183 S CA -0.413 57.790 58.200 0.006 0.000 1.021 183 S CB 0.157 63.362 63.200 0.008 0.000 0.887 183 S HN 0.516 nan 8.310 nan 0.000 0.542 184 I N 0.979 121.555 120.570 0.009 0.000 2.151 184 I HA -0.177 3.993 4.170 -0.001 0.000 0.243 184 I C 2.590 178.736 176.117 0.048 0.000 1.080 184 I CA 1.592 62.901 61.300 0.016 0.000 1.339 184 I CB -0.409 37.588 38.000 -0.005 0.000 1.039 184 I HN 0.687 nan 8.210 nan 0.000 0.409 185 E N 0.742 120.968 120.200 0.043 0.000 2.106 185 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 185 E C 2.297 178.951 176.600 0.091 0.000 0.984 185 E CA 1.368 57.817 56.400 0.082 0.000 0.806 185 E CB -0.242 29.488 29.700 0.050 0.000 0.750 185 E HN 0.513 nan 8.360 nan 0.000 0.458 186 A N 0.896 123.744 122.820 0.048 0.000 1.929 186 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 186 A C 2.581 180.178 177.584 0.022 0.000 1.176 186 A CA 1.068 53.122 52.037 0.028 0.000 0.628 186 A CB -0.511 18.498 19.000 0.015 0.000 0.816 186 A HN 0.123 nan 8.150 nan 0.000 0.444 187 V N -0.233 119.700 119.914 0.032 0.000 2.343 187 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 187 V C 2.488 178.601 176.094 0.032 0.000 1.051 187 V CA 2.464 64.777 62.300 0.022 0.000 1.036 187 V CB -0.990 30.845 31.823 0.020 0.000 0.654 187 V HN 0.877 nan 8.190 nan 0.000 0.451 188 H N 0.806 119.867 119.070 -0.016 0.000 2.321 188 H HA -0.211 4.344 4.556 -0.001 0.000 0.300 188 H C 2.189 177.510 175.328 -0.013 0.000 1.087 188 H CA 2.349 58.387 56.048 -0.016 0.000 1.319 188 H CB -0.073 29.680 29.762 -0.014 0.000 1.379 188 H HN 0.446 nan 8.280 nan 0.000 0.501 189 E N 0.266 120.354 120.200 -0.187 0.000 2.077 189 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 189 E C 1.719 178.213 176.600 -0.178 0.000 0.989 189 E CA 1.662 57.919 56.400 -0.238 0.000 0.800 189 E CB -0.320 29.332 29.700 -0.081 0.000 0.746 189 E HN 0.560 nan 8.360 nan 0.000 0.452 190 D N 0.084 120.424 120.400 -0.101 0.000 2.104 190 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 190 D C 2.065 178.314 176.300 -0.085 0.000 0.994 190 D CA 1.285 55.242 54.000 -0.071 0.000 0.830 190 D CB -0.280 40.498 40.800 -0.036 0.000 0.959 190 D HN 0.311 nan 8.370 nan 0.000 0.452 191 I N 0.517 121.028 120.570 -0.098 0.000 2.226 191 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 191 I C 2.646 178.688 176.117 -0.125 0.000 1.100 191 I CA 0.862 62.109 61.300 -0.088 0.000 1.374 191 I CB -0.138 37.831 38.000 -0.052 0.000 1.057 191 I HN -0.051 nan 8.210 nan 0.000 0.413 192 R N 0.668 121.030 120.500 -0.229 0.000 2.073 192 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 192 R C 2.289 178.512 176.300 -0.127 0.000 1.134 192 R CA 1.684 57.652 56.100 -0.219 0.000 0.952 192 R CB -0.177 29.885 30.300 -0.396 0.000 0.850 192 R HN 0.164 nan 8.270 nan 0.000 0.433 193 V N 1.367 121.213 119.914 -0.115 0.000 2.427 193 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 193 V C 2.362 178.423 176.094 -0.055 0.000 1.051 193 V CA 1.519 63.778 62.300 -0.068 0.000 1.048 193 V CB -0.340 31.449 31.823 -0.057 0.000 0.666 193 V HN 0.328 nan 8.190 nan 0.000 0.456 194 L N -0.227 120.961 121.223 -0.058 0.000 2.046 194 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 194 L C 2.631 179.466 176.870 -0.058 0.000 1.077 194 L CA 1.773 56.585 54.840 -0.046 0.000 0.747 194 L CB -0.656 41.380 42.059 -0.038 0.000 0.896 194 L HN 0.308 nan 8.230 nan 0.000 0.432 195 S N -0.666 114.989 115.700 -0.075 0.000 2.356 195 S HA -0.164 4.305 4.470 -0.001 0.000 0.223 195 S C 1.844 176.380 174.600 -0.108 0.000 1.032 195 S CA 1.039 59.182 58.200 -0.094 0.000 1.005 195 S CB -0.240 62.898 63.200 -0.103 0.000 0.867 195 S HN 0.390 nan 8.310 nan 0.000 0.449 196 E N 1.056 121.203 120.200 -0.088 0.000 2.097 196 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 196 E C 1.788 178.365 176.600 -0.039 0.000 1.000 196 E CA 1.356 57.720 56.400 -0.060 0.000 0.804 196 E CB -0.449 29.254 29.700 0.005 0.000 0.740 196 E HN 0.506 nan 8.360 nan 0.000 0.454 197 D N 0.142 120.521 120.400 -0.035 0.000 2.117 197 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 197 D C 1.888 178.168 176.300 -0.033 0.000 0.987 197 D CA 1.620 55.605 54.000 -0.025 0.000 0.829 197 D CB -0.031 40.756 40.800 -0.022 0.000 0.961 197 D HN 0.140 nan 8.370 nan 0.000 0.460 198 A N 0.106 122.896 122.820 -0.051 0.000 1.902 198 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 198 A C 2.377 179.923 177.584 -0.062 0.000 1.181 198 A CA 1.154 53.156 52.037 -0.058 0.000 0.623 198 A CB -0.822 18.133 19.000 -0.075 0.000 0.818 198 A HN 0.373 nan 8.150 nan 0.000 0.443 199 I N -0.377 120.142 120.570 -0.085 0.000 2.208 199 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 199 I C 2.918 179.016 176.117 -0.031 0.000 1.097 199 I CA 1.048 62.294 61.300 -0.091 0.000 1.363 199 I CB -0.318 37.567 38.000 -0.193 0.000 1.051 199 I HN 0.392 nan 8.210 nan 0.000 0.413 200 A N 0.615 123.428 122.820 -0.012 0.000 1.826 200 A HA -0.201 4.119 4.320 -0.001 0.000 0.214 200 A C 2.455 180.039 177.584 0.000 0.000 1.212 200 A CA 2.412 54.457 52.037 0.012 0.000 0.605 200 A CB -1.166 17.846 19.000 0.019 0.000 0.861 200 A HN 0.454 nan 8.150 nan 0.000 0.447 201 T N -3.127 111.422 114.554 -0.007 0.000 2.976 201 T HA 0.294 4.643 4.350 -0.001 0.000 0.257 201 T C 1.912 176.604 174.700 -0.013 0.000 1.051 201 T CA 1.370 63.465 62.100 -0.008 0.000 1.141 201 T CB -0.382 68.482 68.868 -0.007 0.000 0.881 201 T HN 0.532 nan 8.240 nan 0.000 0.461 202 A N 2.004 124.810 122.820 -0.023 0.000 2.067 202 A HA 0.029 4.349 4.320 -0.001 0.000 0.219 202 A C 2.549 180.116 177.584 -0.027 0.000 1.158 202 A CA 1.936 53.956 52.037 -0.029 0.000 0.661 202 A CB -1.275 17.699 19.000 -0.044 0.000 0.801 202 A HN 0.754 nan 8.150 nan 0.000 0.452 203 T N -2.918 111.621 114.554 -0.025 0.000 3.129 203 T HA 0.102 4.452 4.350 -0.001 0.000 0.251 203 T C 1.135 175.828 174.700 -0.012 0.000 1.117 203 T CA 0.790 62.877 62.100 -0.021 0.000 1.034 203 T CB -0.185 68.671 68.868 -0.020 0.000 0.968 203 T HN 0.584 nan 8.240 nan 0.000 0.526 204 E N 1.266 121.462 120.200 -0.008 0.000 2.331 204 E HA 0.039 4.389 4.350 -0.001 0.000 0.199 204 E C 1.092 177.690 176.600 -0.003 0.000 1.008 204 E CA 0.939 57.338 56.400 -0.003 0.000 0.843 204 E CB -0.159 29.540 29.700 -0.001 0.000 0.761 204 E HN 0.802 nan 8.360 nan 0.000 0.507 205 K N 1.803 122.200 120.400 -0.005 0.000 2.156 205 K HA 0.385 4.704 4.320 -0.001 0.000 0.250 205 K C -2.794 173.803 176.600 -0.006 0.000 0.955 205 K CA -2.043 54.242 56.287 -0.003 0.000 0.855 205 K CB 0.136 32.633 32.500 -0.004 0.000 1.101 205 K HN -0.219 nan 8.250 nan 0.000 0.434 206 P HA 0.113 nan 4.420 nan 0.000 0.270 206 P C -0.220 177.075 177.300 -0.008 0.000 1.223 206 P CA -0.703 62.395 63.100 -0.003 0.000 0.785 206 P CB 0.318 32.020 31.700 0.003 0.000 0.923 207 L N 1.682 122.899 121.223 -0.010 0.000 2.513 207 L HA 0.317 4.657 4.340 -0.001 0.000 0.272 207 L C 0.729 177.592 176.870 -0.012 0.000 1.187 207 L CA 0.772 55.601 54.840 -0.019 0.000 0.895 207 L CB -0.639 41.409 42.059 -0.019 0.000 1.147 207 L HN 0.472 nan 8.230 nan 0.000 0.483 208 G N 4.039 112.827 108.800 -0.020 0.000 2.543 208 G HA2 0.407 4.367 3.960 -0.001 0.000 0.290 208 G HA3 0.407 4.367 3.960 -0.001 0.000 0.290 208 G C -0.972 173.919 174.900 -0.014 0.000 1.310 208 G CA -0.602 44.492 45.100 -0.010 0.000 1.025 208 G HN 0.710 nan 8.290 nan 0.000 0.502 209 E N -0.712 119.487 120.200 -0.001 0.000 2.176 209 E HA 0.282 4.631 4.350 -0.001 0.000 0.267 209 E C -0.875 175.713 176.600 -0.019 0.000 0.893 209 E CA -0.765 55.636 56.400 0.002 0.000 0.761 209 E CB 2.431 32.158 29.700 0.044 0.000 1.133 209 E HN 0.253 nan 8.360 nan 0.000 0.409 210 L N 3.943 125.108 121.223 -0.096 0.000 2.455 210 L HA 0.009 4.349 4.340 -0.001 0.000 0.272 210 L C -0.305 176.564 176.870 -0.001 0.000 1.174 210 L CA 0.471 55.182 54.840 -0.216 0.000 0.869 210 L CB -0.207 41.548 42.059 -0.507 0.000 1.130 210 L HN 0.726 nan 8.230 nan 0.000 0.474 211 W N 3.419 124.752 121.300 0.056 0.000 4.849 211 W HA -0.280 4.380 4.660 -0.000 0.000 0.358 211 W C 0.569 177.118 176.519 0.050 0.000 1.331 211 W CA 0.835 58.216 57.345 0.060 0.000 0.844 211 W CB -1.594 27.892 29.460 0.043 0.000 2.434 211 W HN 0.713 nan 8.180 nan 0.000 1.458 212 K N 0.000 120.533 120.400 0.222 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.376 56.287 0.148 0.000 0.838 212 K CB 0.000 32.575 32.500 0.125 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543