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 2v49_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.102 63.100 0.002 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 L N -0.607 120.624 121.223 0.014 0.000 1.217 3 L HA 0.117 4.457 4.340 -0.000 0.000 0.503 3 L C -1.852 175.032 176.870 0.022 0.000 0.787 3 L CA 1.028 55.885 54.840 0.029 0.000 2.047 3 L CB -0.434 41.637 42.059 0.020 0.000 1.280 3 L HN 0.225 nan 8.230 nan 0.000 0.437 4 D N -1.142 119.249 120.400 -0.015 0.000 2.645 4 D HA 0.786 5.426 4.640 -0.000 0.000 0.228 4 D C -0.157 176.110 176.300 -0.056 0.000 1.148 4 D CA -0.421 53.539 54.000 -0.066 0.000 0.860 4 D CB 2.312 43.033 40.800 -0.132 0.000 1.548 4 D HN -0.080 nan 8.370 nan 0.000 0.460 5 V N -0.668 119.196 119.914 -0.084 0.000 3.333 5 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 5 V C 1.459 177.504 176.094 -0.082 0.000 1.520 5 V CA -0.376 61.892 62.300 -0.052 0.000 0.973 5 V CB 0.306 32.131 31.823 0.004 0.000 1.061 5 V HN 0.788 nan 8.190 nan 0.000 0.483 6 A N -0.097 122.698 122.820 -0.042 0.000 2.021 6 A HA -0.143 4.177 4.320 -0.000 0.000 0.206 6 A C 1.919 179.451 177.584 -0.086 0.000 1.210 6 A CA 2.613 54.626 52.037 -0.040 0.000 0.733 6 A CB -1.210 17.793 19.000 0.005 0.000 0.839 6 A HN 0.760 nan 8.150 nan 0.000 0.495 7 L N -0.481 120.707 121.223 -0.059 0.000 2.040 7 L HA -0.386 3.954 4.340 -0.000 0.000 0.228 7 L C 2.715 179.324 176.870 -0.436 0.000 1.092 7 L CA 2.602 57.360 54.840 -0.137 0.000 0.805 7 L CB -0.751 41.339 42.059 0.052 0.000 0.905 7 L HN 0.702 nan 8.230 nan 0.000 0.443 8 K N 0.277 120.276 120.400 -0.668 0.000 2.001 8 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 8 K C 2.313 178.743 176.600 -0.283 0.000 1.050 8 K CA 1.984 57.829 56.287 -0.736 0.000 0.934 8 K CB -0.205 31.943 32.500 -0.586 0.000 0.718 8 K HN 0.121 nan 8.250 nan 0.000 0.443 9 R N -0.091 120.263 120.500 -0.242 0.000 2.280 9 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 9 R C 1.438 177.695 176.300 -0.071 0.000 1.043 9 R CA 0.700 56.701 56.100 -0.165 0.000 1.006 9 R CB 0.231 30.444 30.300 -0.146 0.000 0.885 9 R HN 0.076 nan 8.270 nan 0.000 0.467 10 K N -0.783 119.570 120.400 -0.077 0.000 2.314 10 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 10 K C 1.195 177.790 176.600 -0.009 0.000 1.045 10 K CA 0.634 56.898 56.287 -0.038 0.000 0.988 10 K CB -0.093 32.390 32.500 -0.027 0.000 0.783 10 K HN 0.184 nan 8.250 nan 0.000 0.484 11 Y N 0.628 120.863 120.300 -0.108 0.000 2.342 11 Y HA -0.217 4.333 4.550 -0.000 0.000 0.259 11 Y C 1.775 177.666 175.900 -0.015 0.000 1.049 11 Y CA 1.213 59.261 58.100 -0.087 0.000 1.059 11 Y CB -0.809 37.546 38.460 -0.174 0.000 1.026 11 Y HN -0.085 nan 8.280 nan 0.000 0.473 12 Y N 1.395 121.651 120.300 -0.074 0.000 2.248 12 Y HA -0.307 4.242 4.550 -0.000 0.000 0.274 12 Y C 0.907 176.681 175.900 -0.211 0.000 1.277 12 Y CA 1.796 59.815 58.100 -0.135 0.000 1.140 12 Y CB -1.130 37.296 38.460 -0.057 0.000 0.934 12 Y HN 0.357 nan 8.280 nan 0.000 0.529 13 E N -0.655 119.537 120.200 -0.013 0.000 2.266 13 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 13 E C 0.329 176.872 176.600 -0.096 0.000 0.879 13 E CA -0.016 56.346 56.400 -0.064 0.000 0.762 13 E CB 3.025 32.708 29.700 -0.027 0.000 1.199 13 E HN 0.267 nan 8.360 nan 0.000 0.422 14 E N 0.792 120.933 120.200 -0.099 0.000 3.696 14 E HA -0.311 4.039 4.350 -0.000 0.000 0.237 14 E C 0.946 177.476 176.600 -0.118 0.000 1.177 14 E CA 1.664 58.012 56.400 -0.086 0.000 2.065 14 E CB -1.404 28.262 29.700 -0.057 0.000 1.764 14 E HN 0.352 nan 8.360 nan 0.000 0.383 15 V N 2.482 122.324 119.914 -0.120 0.000 2.982 15 V HA -0.195 3.925 4.120 -0.000 0.000 0.265 15 V C 2.460 178.396 176.094 -0.263 0.000 1.122 15 V CA 2.124 64.346 62.300 -0.131 0.000 1.143 15 V CB -0.809 30.976 31.823 -0.064 0.000 0.726 15 V HN 0.274 nan 8.190 nan 0.000 0.507 16 R N 0.831 121.095 120.500 -0.393 0.000 2.052 16 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 16 R C -0.120 175.981 176.300 -0.331 0.000 1.149 16 R CA 1.672 57.412 56.100 -0.601 0.000 0.962 16 R CB -1.429 28.465 30.300 -0.676 0.000 0.856 16 R HN 0.471 nan 8.270 nan 0.000 0.433 17 P HA 0.006 nan 4.420 nan 0.000 0.249 17 P C 0.303 177.558 177.300 -0.075 0.000 1.229 17 P CA 0.546 63.573 63.100 -0.121 0.000 0.788 17 P CB 0.145 31.786 31.700 -0.098 0.000 1.072 18 E N 0.336 120.483 120.200 -0.089 0.000 2.533 18 E HA -0.057 4.293 4.350 -0.000 0.000 0.203 18 E C 1.418 178.002 176.600 -0.027 0.000 1.101 18 E CA 0.620 56.988 56.400 -0.053 0.000 0.894 18 E CB -0.903 28.761 29.700 -0.061 0.000 0.843 18 E HN 0.317 nan 8.360 nan 0.000 0.552 19 L N -1.552 119.662 121.223 -0.015 0.000 2.600 19 L HA 0.133 4.473 4.340 -0.000 0.000 0.213 19 L C 1.656 178.590 176.870 0.105 0.000 1.045 19 L CA -0.301 54.565 54.840 0.042 0.000 0.863 19 L CB -0.319 41.762 42.059 0.037 0.000 1.189 19 L HN 0.014 nan 8.230 nan 0.000 0.484 20 I N 1.539 122.161 120.570 0.087 0.000 2.530 20 I HA -0.211 3.959 4.170 -0.000 0.000 0.257 20 I C 2.576 178.718 176.117 0.042 0.000 1.179 20 I CA 1.436 62.785 61.300 0.081 0.000 1.440 20 I CB -1.020 37.011 38.000 0.052 0.000 1.087 20 I HN 0.444 nan 8.210 nan 0.000 0.440 21 R N 1.293 121.811 120.500 0.030 0.000 2.308 21 R HA 0.025 4.365 4.340 -0.000 0.000 0.202 21 R C 1.758 178.072 176.300 0.024 0.000 0.898 21 R CA 0.408 56.516 56.100 0.014 0.000 1.046 21 R CB 0.024 30.326 30.300 0.003 0.000 1.026 21 R HN 0.182 nan 8.270 nan 0.000 0.512 22 R N -0.722 119.814 120.500 0.060 0.000 2.437 22 R HA 0.143 4.483 4.340 -0.000 0.000 0.257 22 R C -0.330 176.107 176.300 0.228 0.000 0.927 22 R CA 0.144 56.305 56.100 0.101 0.000 1.078 22 R CB 0.258 30.613 30.300 0.093 0.000 1.161 22 R HN 0.130 nan 8.270 nan 0.000 0.529 23 F N -1.347 118.529 119.950 -0.123 0.000 1.837 23 F HA 0.383 4.910 4.527 -0.000 0.000 0.229 23 F C 0.192 175.830 175.800 -0.270 0.000 1.246 23 F CA 0.914 58.781 58.000 -0.222 0.000 1.302 23 F CB 0.740 39.540 39.000 -0.332 0.000 1.918 23 F HN 0.015 nan 8.300 nan 0.000 0.224 24 G N 0.557 109.276 108.800 -0.134 0.000 2.481 24 G HA2 0.086 4.046 3.960 -0.000 0.000 0.234 24 G HA3 0.086 4.046 3.960 -0.000 0.000 0.234 24 G C -1.813 172.975 174.900 -0.186 0.000 2.038 24 G CA -0.769 44.234 45.100 -0.161 0.000 0.899 24 G HN 0.105 nan 8.290 nan 0.000 0.543 25 Y N 0.919 121.273 120.300 0.090 0.000 2.335 25 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 25 Y C 1.448 177.372 175.900 0.040 0.000 0.987 25 Y CA -0.887 57.254 58.100 0.069 0.000 1.140 25 Y CB 1.787 40.278 38.460 0.052 0.000 1.173 25 Y HN 0.265 nan 8.280 nan 0.000 0.486 26 Q N 1.414 121.346 119.800 0.220 0.000 2.369 26 Q HA -0.040 4.300 4.340 -0.000 0.000 0.206 26 Q C -0.192 175.881 176.000 0.122 0.000 0.963 26 Q CA 0.746 56.629 55.803 0.133 0.000 0.894 26 Q CB 0.099 28.901 28.738 0.108 0.000 0.965 26 Q HN 0.664 nan 8.270 nan 0.000 0.475 27 N N -2.044 116.741 118.700 0.141 0.000 2.331 27 N HA 0.152 4.892 4.740 -0.000 0.000 0.280 27 N C -0.367 175.135 175.510 -0.014 0.000 1.155 27 N CA -0.264 52.838 53.050 0.088 0.000 0.822 27 N CB 2.113 40.690 38.487 0.149 0.000 1.619 27 N HN -0.329 nan 8.380 nan 0.000 0.476 28 V N 1.479 121.311 119.914 -0.137 0.000 3.602 28 V HA 0.084 4.204 4.120 -0.000 0.000 0.289 28 V C 0.294 176.087 176.094 -0.501 0.000 1.265 28 V CA 0.761 62.854 62.300 -0.344 0.000 1.202 28 V CB -1.270 30.289 31.823 -0.439 0.000 1.012 28 V HN 0.691 nan 8.190 nan 0.000 0.431 29 W N 0.089 121.330 121.300 -0.098 0.000 2.968 29 W HA 0.146 4.806 4.660 -0.000 0.000 0.253 29 W C 2.070 178.510 176.519 -0.132 0.000 1.150 29 W CA 0.049 57.341 57.345 -0.088 0.000 1.463 29 W CB 0.380 29.812 29.460 -0.046 0.000 0.906 29 W HN 0.288 nan 8.180 nan 0.000 0.650 30 E N 1.264 121.491 120.200 0.045 0.000 2.438 30 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 30 E C 0.329 176.655 176.600 -0.458 0.000 1.110 30 E CA 0.070 56.435 56.400 -0.059 0.000 0.893 30 E CB -0.060 29.673 29.700 0.056 0.000 0.990 30 E HN -0.022 nan 8.360 nan 0.000 0.490 31 V N 2.054 121.703 119.914 -0.442 0.000 2.607 31 V HA 0.179 4.299 4.120 -0.000 0.000 0.289 31 V C -2.272 173.638 176.094 -0.307 0.000 1.053 31 V CA -2.442 59.492 62.300 -0.610 0.000 0.996 31 V CB 1.355 32.960 31.823 -0.364 0.000 0.995 31 V HN 0.133 nan 8.190 nan 0.000 0.476 32 P HA 0.168 nan 4.420 nan 0.000 0.263 32 P C -0.445 176.874 177.300 0.032 0.000 1.276 32 P CA 0.474 63.529 63.100 -0.076 0.000 0.986 32 P CB -0.000 31.658 31.700 -0.069 0.000 1.105 33 R N 2.193 122.684 120.500 -0.015 0.000 2.524 33 R HA 0.677 5.017 4.340 -0.000 0.000 0.236 33 R C -0.410 175.827 176.300 -0.106 0.000 1.240 33 R CA -0.807 55.248 56.100 -0.076 0.000 1.111 33 R CB 0.548 30.824 30.300 -0.041 0.000 1.436 33 R HN 0.276 nan 8.270 nan 0.000 0.573 34 L N 0.505 121.628 121.223 -0.167 0.000 2.545 34 L HA 0.177 4.517 4.340 -0.000 0.000 0.258 34 L C -0.306 176.405 176.870 -0.265 0.000 0.942 34 L CA 0.151 54.858 54.840 -0.223 0.000 0.855 34 L CB 2.049 43.922 42.059 -0.310 0.000 1.374 34 L HN 0.907 nan 8.230 nan 0.000 0.411 35 E N 2.349 122.384 120.200 -0.275 0.000 2.461 35 E HA 0.071 4.421 4.350 -0.000 0.000 0.185 35 E C -0.776 175.693 176.600 -0.219 0.000 0.942 35 E CA 0.071 56.330 56.400 -0.235 0.000 1.434 35 E CB 1.195 30.827 29.700 -0.113 0.000 1.899 35 E HN 0.606 nan 8.360 nan 0.000 0.862 36 K N 1.040 121.318 120.400 -0.204 0.000 2.581 36 K HA 0.423 4.743 4.320 -0.000 0.000 0.249 36 K C -1.704 174.801 176.600 -0.159 0.000 0.966 36 K CA -0.513 55.676 56.287 -0.163 0.000 0.811 36 K CB 2.181 34.615 32.500 -0.109 0.000 1.223 36 K HN -0.105 nan 8.250 nan 0.000 0.438 37 V N 4.923 124.737 119.914 -0.166 0.000 2.284 37 V HA 0.235 4.355 4.120 -0.000 0.000 0.274 37 V C -0.496 175.499 176.094 -0.166 0.000 1.023 37 V CA -0.767 61.437 62.300 -0.161 0.000 0.808 37 V CB 1.393 33.110 31.823 -0.176 0.000 1.035 37 V HN 0.563 nan 8.190 nan 0.000 0.445 38 V N 6.679 126.512 119.914 -0.135 0.000 2.174 38 V HA 0.278 4.398 4.120 -0.000 0.000 0.259 38 V C 0.592 176.607 176.094 -0.131 0.000 1.261 38 V CA -0.170 62.055 62.300 -0.126 0.000 1.137 38 V CB 0.779 32.548 31.823 -0.090 0.000 1.290 38 V HN 0.815 nan 8.190 nan 0.000 0.486 39 I N 4.011 124.470 120.570 -0.185 0.000 2.725 39 I HA 0.051 4.221 4.170 -0.000 0.000 0.296 39 I C 0.839 176.893 176.117 -0.106 0.000 1.155 39 I CA 0.470 61.672 61.300 -0.164 0.000 1.450 39 I CB -0.244 37.586 38.000 -0.283 0.000 1.478 39 I HN 0.619 nan 8.210 nan 0.000 0.642 40 N N 6.100 124.756 118.700 -0.073 0.000 2.364 40 N HA 0.201 4.941 4.740 -0.000 0.000 0.264 40 N C -0.931 174.557 175.510 -0.036 0.000 1.263 40 N CA -0.274 52.743 53.050 -0.054 0.000 0.959 40 N CB 1.278 39.737 38.487 -0.047 0.000 1.204 40 N HN 0.750 nan 8.380 nan 0.000 0.550 41 Q N -0.113 119.668 119.800 -0.032 0.000 2.483 41 Q HA 0.337 4.677 4.340 -0.000 0.000 0.245 41 Q C -1.134 174.851 176.000 -0.025 0.000 0.902 41 Q CA -0.684 55.105 55.803 -0.023 0.000 0.767 41 Q CB 0.685 29.408 28.738 -0.024 0.000 1.341 41 Q HN 0.746 nan 8.270 nan 0.000 0.453 42 G N 5.248 114.034 108.800 -0.024 0.000 3.506 42 G HA2 0.260 4.220 3.960 -0.000 0.000 0.268 42 G HA3 0.260 4.220 3.960 -0.000 0.000 0.268 42 G C 0.522 175.403 174.900 -0.031 0.000 0.959 42 G CA -0.278 44.805 45.100 -0.028 0.000 1.823 42 G HN 0.529 nan 8.290 nan 0.000 0.615 43 L N 0.286 121.492 121.223 -0.029 0.000 2.350 43 L HA 0.848 5.188 4.340 -0.000 0.000 0.209 43 L C 1.095 177.944 176.870 -0.035 0.000 1.215 43 L CA 0.932 55.754 54.840 -0.030 0.000 2.667 43 L CB -1.776 40.269 42.059 -0.023 0.000 2.466 43 L HN 0.662 nan 8.230 nan 0.000 1.095 44 G N -1.364 107.422 108.800 -0.024 0.000 2.217 44 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.173 44 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.173 44 G C 0.161 175.062 174.900 0.002 0.000 1.324 44 G CA 1.010 46.100 45.100 -0.017 0.000 1.225 44 G HN 1.054 nan 8.290 nan 0.000 0.494 45 E N -1.001 119.212 120.200 0.021 0.000 3.649 45 E HA -0.325 4.025 4.350 -0.000 0.000 0.305 45 E C 1.385 178.006 176.600 0.035 0.000 0.760 45 E CA 2.177 58.601 56.400 0.039 0.000 1.038 45 E CB -1.707 28.006 29.700 0.021 0.000 1.531 45 E HN 2.203 nan 8.360 nan 0.000 0.459 46 A N 0.977 123.812 122.820 0.026 0.000 2.142 46 A HA 0.027 4.347 4.320 -0.000 0.000 0.208 46 A C 0.596 178.196 177.584 0.028 0.000 1.344 46 A CA 0.825 52.873 52.037 0.019 0.000 1.045 46 A CB -0.351 18.657 19.000 0.012 0.000 0.784 46 A HN 0.190 nan 8.150 nan 0.000 0.509 47 K N 1.022 121.446 120.400 0.040 0.000 2.295 47 K HA 0.231 4.551 4.320 -0.000 0.000 0.270 47 K C 0.788 177.401 176.600 0.022 0.000 1.011 47 K CA -0.231 56.080 56.287 0.039 0.000 0.953 47 K CB 0.487 33.019 32.500 0.054 0.000 0.956 47 K HN 0.554 nan 8.250 nan 0.000 0.477 48 E N 0.679 120.888 120.200 0.015 0.000 3.108 48 E HA -0.266 4.084 4.350 -0.000 0.000 0.359 48 E C -0.090 176.514 176.600 0.007 0.000 1.488 48 E CA 1.308 57.713 56.400 0.008 0.000 1.861 48 E CB 0.168 29.870 29.700 0.004 0.000 0.909 48 E HN 0.697 nan 8.360 nan 0.000 0.559 49 D N -2.803 117.599 120.400 0.003 0.000 2.075 49 D HA -0.182 4.458 4.640 -0.000 0.000 0.168 49 D C -0.881 175.420 176.300 0.002 0.000 1.113 49 D CA 1.509 55.511 54.000 0.003 0.000 1.082 49 D CB -1.148 39.655 40.800 0.005 0.000 1.171 49 D HN 0.645 nan 8.370 nan 0.000 0.531 50 A N -0.483 122.338 122.820 0.002 0.000 1.880 50 A HA 0.170 4.490 4.320 -0.000 0.000 0.233 50 A C -0.330 177.255 177.584 0.000 0.000 2.874 50 A CA -0.303 51.734 52.037 0.001 0.000 2.127 50 A CB -0.502 18.498 19.000 -0.000 0.000 0.244 50 A HN 0.032 nan 8.150 nan 0.000 0.947 51 R N 1.266 121.766 120.500 0.001 0.000 4.559 51 R HA 0.176 4.516 4.340 -0.000 0.000 0.177 51 R C 1.218 177.516 176.300 -0.003 0.000 1.875 51 R CA -0.527 55.573 56.100 0.001 0.000 1.509 51 R CB -0.750 29.552 30.300 0.003 0.000 1.395 51 R HN 0.652 nan 8.270 nan 0.000 0.830 52 I N 0.202 120.769 120.570 -0.005 0.000 2.439 52 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 52 I C 1.615 177.726 176.117 -0.010 0.000 1.139 52 I CA 0.344 61.640 61.300 -0.007 0.000 1.438 52 I CB -0.433 37.563 38.000 -0.007 0.000 1.085 52 I HN 0.435 nan 8.210 nan 0.000 0.427 53 L N 1.946 123.163 121.223 -0.010 0.000 4.924 53 L HA -0.261 4.079 4.340 -0.000 0.000 0.569 53 L C 0.235 177.094 176.870 -0.019 0.000 0.896 53 L CA 0.946 55.778 54.840 -0.014 0.000 0.744 53 L CB -1.012 41.039 42.059 -0.012 0.000 1.828 53 L HN 0.460 nan 8.230 nan 0.000 0.755 54 E N -0.474 119.715 120.200 -0.019 0.000 3.157 54 E HA 0.050 4.400 4.350 -0.000 0.000 0.203 54 E C 1.123 177.709 176.600 -0.024 0.000 0.982 54 E CA -0.220 56.166 56.400 -0.022 0.000 1.217 54 E CB 0.576 30.265 29.700 -0.018 0.000 1.123 54 E HN 0.216 nan 8.360 nan 0.000 0.457 55 K N -0.003 120.382 120.400 -0.026 0.000 2.502 55 K HA 0.237 4.557 4.320 -0.000 0.000 0.211 55 K C 1.099 177.676 176.600 -0.037 0.000 1.259 55 K CA 0.435 56.705 56.287 -0.028 0.000 0.983 55 K CB 0.761 33.248 32.500 -0.022 0.000 1.054 55 K HN 0.130 nan 8.250 nan 0.000 0.572 56 A N 0.329 123.126 122.820 -0.037 0.000 2.267 56 A HA 0.369 4.689 4.320 -0.000 0.000 0.213 56 A C 1.370 178.922 177.584 -0.054 0.000 1.192 56 A CA 0.756 52.766 52.037 -0.046 0.000 0.851 56 A CB 0.099 19.076 19.000 -0.037 0.000 0.881 56 A HN 0.199 nan 8.150 nan 0.000 0.494 57 A N -0.334 122.457 122.820 -0.048 0.000 2.594 57 A HA 0.402 4.722 4.320 -0.000 0.000 0.287 57 A C 1.287 178.840 177.584 -0.051 0.000 1.227 57 A CA 0.576 52.583 52.037 -0.051 0.000 0.952 57 A CB -0.106 18.869 19.000 -0.041 0.000 1.161 57 A HN 0.561 nan 8.150 nan 0.000 0.524 58 Q N -0.167 119.601 119.800 -0.053 0.000 2.511 58 Q HA 0.057 4.397 4.340 -0.000 0.000 0.236 58 Q C 1.562 177.525 176.000 -0.062 0.000 0.893 58 Q CA 0.753 56.527 55.803 -0.048 0.000 0.947 58 Q CB -0.263 28.452 28.738 -0.038 0.000 1.110 58 Q HN 0.372 nan 8.270 nan 0.000 0.591 59 E N 0.785 120.938 120.200 -0.078 0.000 2.170 59 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 59 E C 1.681 178.185 176.600 -0.161 0.000 0.981 59 E CA 0.513 56.850 56.400 -0.105 0.000 0.830 59 E CB 0.055 29.693 29.700 -0.103 0.000 0.775 59 E HN 0.374 nan 8.360 nan 0.000 0.470 60 L N 0.975 122.106 121.223 -0.153 0.000 2.313 60 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 60 L C 2.207 178.995 176.870 -0.136 0.000 1.119 60 L CA 1.262 55.989 54.840 -0.188 0.000 0.809 60 L CB -0.969 41.010 42.059 -0.134 0.000 0.933 60 L HN 0.193 nan 8.230 nan 0.000 0.449 61 A N -1.516 121.246 122.820 -0.096 0.000 2.278 61 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 61 A C 1.854 179.408 177.584 -0.051 0.000 1.213 61 A CA 0.367 52.364 52.037 -0.066 0.000 0.840 61 A CB -0.012 18.957 19.000 -0.052 0.000 0.866 61 A HN 0.398 nan 8.150 nan 0.000 0.489 62 L N -1.570 119.612 121.223 -0.068 0.000 2.953 62 L HA 0.137 4.477 4.340 -0.000 0.000 0.258 62 L C 1.769 178.615 176.870 -0.041 0.000 1.100 62 L CA 0.182 54.998 54.840 -0.042 0.000 0.971 62 L CB -0.091 41.941 42.059 -0.046 0.000 1.474 62 L HN 0.417 nan 8.230 nan 0.000 0.540 63 I N -2.642 117.841 120.570 -0.145 0.000 2.614 63 I HA -0.087 4.083 4.170 -0.000 0.000 0.258 63 I C 2.020 178.248 176.117 0.185 0.000 1.189 63 I CA 1.620 62.780 61.300 -0.235 0.000 1.462 63 I CB -0.962 36.408 38.000 -1.050 0.000 1.092 63 I HN 0.033 nan 8.210 nan 0.000 0.442 64 T N -0.970 113.666 114.554 0.137 0.000 3.000 64 T HA 0.426 4.776 4.350 -0.000 0.000 0.248 64 T C 1.610 176.386 174.700 0.127 0.000 1.034 64 T CA 0.889 63.106 62.100 0.195 0.000 1.060 64 T CB -0.373 68.455 68.868 -0.066 0.000 0.983 64 T HN 0.657 nan 8.240 nan 0.000 0.482 65 G N 1.218 110.052 108.800 0.057 0.000 2.550 65 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 65 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 65 G C 0.164 175.072 174.900 0.014 0.000 1.170 65 G CA 0.553 45.677 45.100 0.040 0.000 0.693 65 G HN 0.761 nan 8.290 nan 0.000 0.512 66 Q N 1.229 121.032 119.800 0.005 0.000 2.267 66 Q HA 0.516 4.856 4.340 -0.000 0.000 0.255 66 Q C -0.064 175.917 176.000 -0.033 0.000 0.923 66 Q CA -0.715 55.079 55.803 -0.014 0.000 0.925 66 Q CB 0.440 29.165 28.738 -0.021 0.000 1.195 66 Q HN 0.287 nan 8.270 nan 0.000 0.417 67 K N 4.160 124.544 120.400 -0.028 0.000 2.526 67 K HA -0.115 4.205 4.320 -0.000 0.000 0.267 67 K C -2.314 174.260 176.600 -0.043 0.000 1.009 67 K CA 0.332 56.600 56.287 -0.032 0.000 1.120 67 K CB -0.221 32.263 32.500 -0.027 0.000 0.797 67 K HN 0.429 nan 8.250 nan 0.000 0.476 68 P HA 0.240 nan 4.420 nan 0.000 0.297 68 P C -1.148 176.127 177.300 -0.041 0.000 1.331 68 P CA -0.584 62.487 63.100 -0.049 0.000 0.803 68 P CB 1.679 33.350 31.700 -0.049 0.000 0.929 69 A N 3.819 126.613 122.820 -0.044 0.000 2.279 69 A HA 0.626 4.946 4.320 -0.000 0.000 0.303 69 A C 0.102 177.666 177.584 -0.034 0.000 1.108 69 A CA -0.538 51.478 52.037 -0.036 0.000 0.830 69 A CB 0.769 19.746 19.000 -0.038 0.000 1.106 69 A HN 0.469 nan 8.150 nan 0.000 0.493 70 V N -0.560 119.338 119.914 -0.027 0.000 2.487 70 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 70 V C -0.234 175.848 176.094 -0.021 0.000 1.028 70 V CA -0.325 61.961 62.300 -0.024 0.000 0.860 70 V CB 0.989 32.800 31.823 -0.020 0.000 0.991 70 V HN 0.765 nan 8.190 nan 0.000 0.427 71 T N 5.024 119.566 114.554 -0.020 0.000 2.888 71 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 71 T C -0.283 174.409 174.700 -0.013 0.000 1.017 71 T CA -0.642 61.447 62.100 -0.017 0.000 1.022 71 T CB 1.448 70.304 68.868 -0.019 0.000 1.013 71 T HN 0.807 nan 8.240 nan 0.000 0.465 72 R N 1.096 121.590 120.500 -0.010 0.000 2.494 72 R HA 0.652 4.992 4.340 -0.000 0.000 0.305 72 R C -0.405 175.892 176.300 -0.004 0.000 0.959 72 R CA -0.912 55.184 56.100 -0.006 0.000 0.864 72 R CB 1.633 31.930 30.300 -0.004 0.000 1.159 72 R HN 0.709 nan 8.270 nan 0.000 0.446 73 A N 3.570 126.389 122.820 -0.001 0.000 2.473 73 A HA 0.052 4.372 4.320 -0.000 0.000 0.282 73 A C 0.851 178.436 177.584 0.003 0.000 1.163 73 A CA -0.003 52.035 52.037 0.001 0.000 0.827 73 A CB -0.048 18.954 19.000 0.004 0.000 1.098 73 A HN 0.854 nan 8.150 nan 0.000 0.515 74 K N 2.104 122.504 120.400 0.001 0.000 1.998 74 K HA -0.219 4.101 4.320 -0.000 0.000 0.228 74 K C 0.911 177.513 176.600 0.004 0.000 1.053 74 K CA 1.868 58.156 56.287 0.001 0.000 0.988 74 K CB -0.287 32.213 32.500 0.000 0.000 0.735 74 K HN 0.723 nan 8.250 nan 0.000 0.448 75 K N 0.532 120.935 120.400 0.006 0.000 2.386 75 K HA 0.126 4.446 4.320 -0.000 0.000 0.249 75 K C 0.237 176.845 176.600 0.013 0.000 1.055 75 K CA -0.309 55.983 56.287 0.008 0.000 0.930 75 K CB 0.996 33.501 32.500 0.009 0.000 1.230 75 K HN 0.142 nan 8.250 nan 0.000 0.507 76 S N -0.186 115.523 115.700 0.015 0.000 2.806 76 S HA 0.728 5.198 4.470 -0.000 0.000 0.315 76 S C -1.059 173.557 174.600 0.026 0.000 1.127 76 S CA -0.916 57.297 58.200 0.021 0.000 0.918 76 S CB 1.174 64.384 63.200 0.017 0.000 1.240 76 S HN 0.501 nan 8.310 nan 0.000 0.552 77 I N -2.033 118.558 120.570 0.035 0.000 2.733 77 I HA 0.333 4.503 4.170 -0.000 0.000 0.267 77 I C 0.359 176.506 176.117 0.051 0.000 1.506 77 I CA -0.658 60.667 61.300 0.043 0.000 1.231 77 I CB 0.357 38.388 38.000 0.052 0.000 1.596 77 I HN 0.531 nan 8.210 nan 0.000 0.413 78 S N 2.625 118.345 115.700 0.033 0.000 2.584 78 S HA -0.044 4.426 4.470 -0.000 0.000 0.240 78 S C 1.218 175.832 174.600 0.023 0.000 0.975 78 S CA 1.831 60.043 58.200 0.020 0.000 0.949 78 S CB -0.502 62.702 63.200 0.008 0.000 0.761 78 S HN 0.774 nan 8.310 nan 0.000 0.536 79 N N -0.113 118.622 118.700 0.059 0.000 2.409 79 N HA 0.128 4.868 4.740 -0.000 0.000 0.179 79 N C 0.386 175.977 175.510 0.136 0.000 1.032 79 N CA 0.742 53.841 53.050 0.083 0.000 0.898 79 N CB 0.046 38.597 38.487 0.107 0.000 0.971 79 N HN 0.423 nan 8.380 nan 0.000 0.441 80 F N 0.124 120.074 119.950 -0.001 0.000 2.779 80 F HA 0.307 4.834 4.527 0.000 0.000 0.345 80 F C -0.527 175.272 175.800 -0.002 0.000 1.270 80 F CA -0.326 57.673 58.000 -0.001 0.000 1.074 80 F CB 0.091 39.090 39.000 -0.001 0.000 1.268 80 F HN -0.268 nan 8.300 nan 0.000 0.508 81 K N -0.584 119.866 120.400 0.083 0.000 2.972 81 K HA -0.153 4.167 4.320 -0.000 0.000 0.853 81 K C -0.400 176.243 176.600 0.072 0.000 2.102 81 K CA -0.019 56.303 56.287 0.058 0.000 1.382 81 K CB -0.847 31.681 32.500 0.046 0.000 2.605 81 K HN 0.053 nan 8.250 nan 0.000 0.218 82 L N 1.418 122.672 121.223 0.051 0.000 3.893 82 L HA -0.320 4.020 4.340 -0.000 0.000 0.547 82 L C 0.395 177.285 176.870 0.034 0.000 1.000 82 L CA 0.843 55.706 54.840 0.039 0.000 0.988 82 L CB -0.544 41.540 42.059 0.042 0.000 0.738 82 L HN 0.396 nan 8.230 nan 0.000 0.831 83 R N 3.527 124.041 120.500 0.022 0.000 2.608 83 R HA 0.358 4.698 4.340 -0.000 0.000 0.255 83 R C 0.628 176.936 176.300 0.013 0.000 1.086 83 R CA -0.912 55.199 56.100 0.018 0.000 1.125 83 R CB 0.322 30.630 30.300 0.014 0.000 1.193 83 R HN 0.307 nan 8.270 nan 0.000 0.553 84 K N 0.437 120.844 120.400 0.011 0.000 2.951 84 K HA -0.286 4.034 4.320 -0.000 0.000 0.236 84 K C 0.267 176.871 176.600 0.006 0.000 0.844 84 K CA 0.984 57.275 56.287 0.008 0.000 0.616 84 K CB -1.559 30.944 32.500 0.006 0.000 1.343 84 K HN 0.939 nan 8.250 nan 0.000 0.488 85 G N -1.515 107.289 108.800 0.007 0.000 2.479 85 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 85 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 85 G C 0.099 175.002 174.900 0.005 0.000 1.295 85 G CA -0.518 44.584 45.100 0.005 0.000 0.922 85 G HN 0.218 nan 8.290 nan 0.000 0.582 86 M N -2.451 117.151 119.600 0.003 0.000 3.019 86 M HA -0.143 4.337 4.480 -0.000 0.000 0.214 86 M C -2.021 174.282 176.300 0.004 0.000 0.577 86 M CA 1.465 56.766 55.300 0.002 0.000 0.816 86 M CB -2.454 30.148 32.600 0.003 0.000 2.911 86 M HN 0.538 nan 8.290 nan 0.000 0.302 87 P HA 0.508 nan 4.420 nan 0.000 0.307 87 P C -0.249 177.052 177.300 0.002 0.000 1.306 87 P CA -0.329 62.775 63.100 0.008 0.000 0.742 87 P CB 0.641 32.348 31.700 0.012 0.000 1.349 88 I N -1.425 119.146 120.570 0.001 0.000 2.707 88 I HA 0.679 4.849 4.170 -0.000 0.000 0.309 88 I C 0.438 176.549 176.117 -0.010 0.000 1.001 88 I CA -0.100 61.196 61.300 -0.006 0.000 1.129 88 I CB 1.414 39.411 38.000 -0.005 0.000 1.308 88 I HN 0.452 nan 8.210 nan 0.000 0.466 89 G N 4.110 112.900 108.800 -0.015 0.000 2.667 89 G HA2 0.367 4.327 3.960 -0.000 0.000 0.244 89 G HA3 0.367 4.327 3.960 -0.000 0.000 0.244 89 G C -1.386 173.500 174.900 -0.024 0.000 3.242 89 G CA -0.724 44.364 45.100 -0.020 0.000 0.634 89 G HN 0.278 nan 8.290 nan 0.000 0.410 90 L N 2.079 123.285 121.223 -0.027 0.000 2.473 90 L HA 0.813 5.153 4.340 -0.000 0.000 0.268 90 L C 0.737 177.583 176.870 -0.039 0.000 1.215 90 L CA 0.004 54.823 54.840 -0.034 0.000 0.823 90 L CB 0.730 42.767 42.059 -0.037 0.000 1.099 90 L HN 0.672 nan 8.230 nan 0.000 0.483 91 R N 1.166 121.638 120.500 -0.046 0.000 2.728 91 R HA 0.676 5.016 4.340 -0.000 0.000 0.259 91 R C -2.308 173.953 176.300 -0.064 0.000 1.057 91 R CA -0.440 55.627 56.100 -0.055 0.000 0.908 91 R CB 1.021 31.293 30.300 -0.047 0.000 1.259 91 R HN 0.427 nan 8.270 nan 0.000 0.472 92 V N 1.359 121.223 119.914 -0.083 0.000 3.232 92 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 92 V C -1.195 174.834 176.094 -0.108 0.000 1.311 92 V CA -0.284 61.962 62.300 -0.091 0.000 1.061 92 V CB 2.805 34.566 31.823 -0.102 0.000 1.085 92 V HN 0.894 nan 8.190 nan 0.000 0.447 93 T N 4.577 119.071 114.554 -0.100 0.000 2.885 93 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 93 T C -0.858 173.772 174.700 -0.116 0.000 1.019 93 T CA -0.371 61.667 62.100 -0.104 0.000 1.010 93 T CB 1.246 70.068 68.868 -0.078 0.000 1.022 93 T HN 0.567 nan 8.240 nan 0.000 0.466 94 L N 2.768 123.912 121.223 -0.132 0.000 2.454 94 L HA 0.438 4.778 4.340 -0.000 0.000 0.258 94 L C 0.437 177.229 176.870 -0.130 0.000 1.025 94 L CA -1.044 53.718 54.840 -0.130 0.000 0.901 94 L CB 0.778 42.733 42.059 -0.172 0.000 1.210 94 L HN 0.374 nan 8.230 nan 0.000 0.457 95 R N 1.801 122.244 120.500 -0.095 0.000 2.758 95 R HA -0.028 4.312 4.340 -0.000 0.000 0.263 95 R C 1.468 177.683 176.300 -0.140 0.000 1.010 95 R CA 0.104 56.148 56.100 -0.094 0.000 1.114 95 R CB 0.705 30.978 30.300 -0.044 0.000 0.985 95 R HN 0.691 nan 8.270 nan 0.000 0.439 96 R N 1.232 121.628 120.500 -0.174 0.000 2.191 96 R HA -0.339 4.001 4.340 -0.000 0.000 0.248 96 R C 1.401 177.559 176.300 -0.237 0.000 1.127 96 R CA 2.527 58.443 56.100 -0.307 0.000 0.943 96 R CB -0.815 29.424 30.300 -0.101 0.000 0.891 96 R HN 0.691 nan 8.270 nan 0.000 0.439 97 D N 0.075 120.522 120.400 0.079 0.000 2.108 97 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 97 D C 1.994 178.413 176.300 0.198 0.000 0.995 97 D CA 1.794 55.948 54.000 0.257 0.000 0.834 97 D CB -0.033 40.869 40.800 0.170 0.000 0.967 97 D HN 0.247 nan 8.370 nan 0.000 0.446 98 R N 0.124 120.673 120.500 0.081 0.000 2.152 98 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 98 R C 2.389 178.720 176.300 0.051 0.000 1.117 98 R CA 0.923 57.067 56.100 0.074 0.000 0.981 98 R CB -1.162 29.156 30.300 0.029 0.000 0.870 98 R HN 0.496 nan 8.270 nan 0.000 0.451 99 M N -0.020 119.533 119.600 -0.077 0.000 2.082 99 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 99 M C 1.582 177.849 176.300 -0.056 0.000 1.071 99 M CA 1.988 57.178 55.300 -0.184 0.000 1.103 99 M CB -0.355 31.976 32.600 -0.449 0.000 1.307 99 M HN 0.070 nan 8.290 nan 0.000 0.409 100 W N 0.740 122.093 121.300 0.088 0.000 2.289 100 W HA -0.239 4.421 4.660 0.000 0.000 0.328 100 W C 2.346 178.941 176.519 0.126 0.000 1.241 100 W CA 1.544 58.949 57.345 0.100 0.000 1.221 100 W CB -1.015 28.492 29.460 0.078 0.000 1.175 100 W HN 0.319 nan 8.180 nan 0.000 0.457 101 I N -0.365 120.430 120.570 0.376 0.000 2.178 101 I HA -0.475 3.695 4.170 -0.000 0.000 0.243 101 I C 2.419 178.678 176.117 0.238 0.000 1.019 101 I CA 2.309 63.760 61.300 0.251 0.000 1.294 101 I CB -0.540 37.581 38.000 0.202 0.000 0.996 101 I HN 0.097 nan 8.210 nan 0.000 0.415 102 F N 1.117 121.134 119.950 0.112 0.000 2.075 102 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 102 F C 2.178 178.028 175.800 0.084 0.000 1.113 102 F CA 1.901 59.958 58.000 0.095 0.000 1.218 102 F CB -0.395 38.654 39.000 0.081 0.000 0.984 102 F HN 0.017 nan 8.300 nan 0.000 0.472 103 L N 0.086 121.530 121.223 0.368 0.000 2.123 103 L HA -0.317 4.023 4.340 -0.000 0.000 0.217 103 L C 2.207 179.147 176.870 0.118 0.000 1.081 103 L CA 1.731 56.730 54.840 0.265 0.000 0.772 103 L CB -1.027 41.219 42.059 0.312 0.000 0.890 103 L HN 0.318 nan 8.230 nan 0.000 0.437 104 E N 0.515 120.776 120.200 0.103 0.000 1.977 104 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 104 E C 1.969 178.518 176.600 -0.085 0.000 0.976 104 E CA 1.140 57.564 56.400 0.039 0.000 0.868 104 E CB -0.153 29.582 29.700 0.058 0.000 0.816 104 E HN 0.320 nan 8.360 nan 0.000 0.522 105 K N 0.407 120.730 120.400 -0.130 0.000 2.259 105 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 105 K C 1.967 178.348 176.600 -0.366 0.000 1.044 105 K CA 1.117 57.280 56.287 -0.206 0.000 0.931 105 K CB -0.265 32.122 32.500 -0.188 0.000 0.726 105 K HN 0.117 nan 8.250 nan 0.000 0.467 106 L N 0.386 121.319 121.223 -0.482 0.000 1.984 106 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 106 L C 1.518 178.193 176.870 -0.324 0.000 1.111 106 L CA 1.251 55.754 54.840 -0.562 0.000 0.770 106 L CB -0.455 41.317 42.059 -0.477 0.000 0.900 106 L HN 0.034 nan 8.230 nan 0.000 0.441 107 L N 0.790 121.916 121.223 -0.162 0.000 2.740 107 L HA -0.131 4.209 4.340 -0.000 0.000 0.242 107 L C 1.162 177.987 176.870 -0.075 0.000 1.175 107 L CA 0.469 55.253 54.840 -0.093 0.000 0.859 107 L CB -1.027 41.083 42.059 0.085 0.000 0.992 107 L HN 0.505 nan 8.230 nan 0.000 0.454 108 N N -2.023 116.601 118.700 -0.128 0.000 2.684 108 N HA 0.031 4.771 4.740 -0.000 0.000 0.220 108 N C 1.480 176.903 175.510 -0.145 0.000 1.037 108 N CA 0.483 53.476 53.050 -0.095 0.000 0.975 108 N CB 0.215 38.663 38.487 -0.065 0.000 1.426 108 N HN -0.093 nan 8.380 nan 0.000 0.450 109 V N 0.553 120.346 119.914 -0.200 0.000 2.806 109 V HA 0.281 4.401 4.120 -0.000 0.000 0.239 109 V C 2.049 177.961 176.094 -0.303 0.000 1.113 109 V CA 1.105 63.283 62.300 -0.203 0.000 1.137 109 V CB -0.715 31.017 31.823 -0.152 0.000 0.865 109 V HN 0.267 nan 8.190 nan 0.000 0.482 110 A N 0.040 122.605 122.820 -0.426 0.000 2.009 110 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 110 A C 2.017 179.290 177.584 -0.518 0.000 1.175 110 A CA 2.193 53.890 52.037 -0.566 0.000 0.651 110 A CB -0.370 18.134 19.000 -0.826 0.000 0.815 110 A HN 0.508 nan 8.150 nan 0.000 0.459 111 L N -2.454 118.453 121.223 -0.528 0.000 2.985 111 L HA 0.131 4.471 4.340 -0.000 0.000 0.177 111 L C -1.421 175.077 176.870 -0.621 0.000 1.387 111 L CA -0.447 53.909 54.840 -0.807 0.000 0.982 111 L CB -1.067 40.554 42.059 -0.731 0.000 1.376 111 L HN -0.070 nan 8.230 nan 0.000 0.603 112 P HA -0.022 nan 4.420 nan 0.000 0.299 112 P C -0.038 177.193 177.300 -0.115 0.000 1.515 112 P CA 0.677 63.710 63.100 -0.110 0.000 0.770 112 P CB -0.094 31.602 31.700 -0.008 0.000 1.614 113 R N -0.109 120.305 120.500 -0.144 0.000 2.740 113 R HA 0.578 4.918 4.340 -0.000 0.000 0.223 113 R C 0.671 176.860 176.300 -0.185 0.000 1.362 113 R CA -0.720 55.305 56.100 -0.125 0.000 1.069 113 R CB 0.773 31.043 30.300 -0.051 0.000 1.739 113 R HN -0.020 nan 8.270 nan 0.000 0.533 114 I N -0.544 119.956 120.570 -0.116 0.000 3.458 114 I HA 0.307 4.477 4.170 -0.000 0.000 0.316 114 I C 1.269 177.377 176.117 -0.015 0.000 1.202 114 I CA -0.723 60.514 61.300 -0.105 0.000 0.929 114 I CB 1.242 39.193 38.000 -0.082 0.000 1.340 114 I HN 0.447 nan 8.210 nan 0.000 0.481 115 R N 0.561 121.069 120.500 0.014 0.000 2.075 115 R HA -0.018 4.322 4.340 -0.000 0.000 0.220 115 R C 0.683 177.011 176.300 0.048 0.000 1.118 115 R CA 1.713 57.831 56.100 0.029 0.000 0.986 115 R CB 0.137 30.454 30.300 0.028 0.000 0.884 115 R HN 0.798 nan 8.270 nan 0.000 0.439 116 D N -2.056 118.392 120.400 0.081 0.000 2.712 116 D HA -0.080 4.560 4.640 -0.000 0.000 0.181 116 D C -0.111 176.298 176.300 0.182 0.000 1.434 116 D CA -0.347 53.707 54.000 0.089 0.000 1.446 116 D CB -0.057 40.774 40.800 0.051 0.000 1.609 116 D HN -0.022 nan 8.370 nan 0.000 0.340 117 F N 1.691 121.616 119.950 -0.041 0.000 2.111 117 F HA -0.192 4.335 4.527 -0.000 0.000 0.433 117 F C 0.566 176.337 175.800 -0.048 0.000 1.193 117 F CA 0.043 58.009 58.000 -0.057 0.000 1.413 117 F CB -0.346 38.615 39.000 -0.065 0.000 2.218 117 F HN 0.117 nan 8.300 nan 0.000 0.736 118 R N 2.929 123.144 120.500 -0.476 0.000 2.146 118 R HA 0.487 4.827 4.340 -0.000 0.000 0.206 118 R C 0.919 176.841 176.300 -0.629 0.000 1.049 118 R CA 0.385 56.237 56.100 -0.412 0.000 1.029 118 R CB 0.551 30.716 30.300 -0.226 0.000 0.949 118 R HN 1.061 nan 8.270 nan 0.000 0.471 119 G N 1.100 109.353 108.800 -0.911 0.000 2.220 119 G HA2 0.039 3.999 3.960 -0.000 0.000 0.232 119 G HA3 0.039 3.999 3.960 -0.000 0.000 0.232 119 G C -0.784 173.754 174.900 -0.603 0.000 1.680 119 G CA -1.151 43.489 45.100 -0.768 0.000 0.922 119 G HN 0.053 nan 8.290 nan 0.000 0.723 120 L N 2.385 123.213 121.223 -0.657 0.000 2.795 120 L HA -0.105 4.235 4.340 -0.000 0.000 0.290 120 L C 1.291 177.631 176.870 -0.883 0.000 1.206 120 L CA -0.061 54.313 54.840 -0.776 0.000 0.919 120 L CB 0.014 41.412 42.059 -1.101 0.000 1.227 120 L HN 0.716 nan 8.230 nan 0.000 0.483 121 N N 6.894 125.356 118.700 -0.397 0.000 2.492 121 N HA 0.102 4.842 4.740 -0.000 0.000 0.260 121 N C -1.652 173.866 175.510 0.012 0.000 1.215 121 N CA -1.264 51.689 53.050 -0.162 0.000 0.923 121 N CB 1.370 39.810 38.487 -0.078 0.000 1.092 121 N HN 0.316 nan 8.380 nan 0.000 0.448 122 P HA -0.159 nan 4.420 nan 0.000 0.198 122 P C -0.430 177.048 177.300 0.297 0.000 1.043 122 P CA 0.958 64.355 63.100 0.495 0.000 0.892 122 P CB -0.659 31.236 31.700 0.324 0.000 0.701 123 N N 0.376 119.176 118.700 0.165 0.000 2.102 123 N HA -0.045 4.695 4.740 -0.000 0.000 0.279 123 N C 0.195 175.698 175.510 -0.012 0.000 1.369 123 N CA 0.709 53.817 53.050 0.096 0.000 1.045 123 N CB -0.985 37.533 38.487 0.053 0.000 1.470 123 N HN 0.094 nan 8.380 nan 0.000 0.481 124 S N -0.576 115.074 115.700 -0.083 0.000 2.551 124 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 124 S C -0.116 174.123 174.600 -0.602 0.000 1.051 124 S CA -0.459 57.386 58.200 -0.592 0.000 1.377 124 S CB 0.063 62.420 63.200 -1.406 0.000 1.208 124 S HN 0.395 nan 8.310 nan 0.000 0.656 125 F N 1.416 121.164 119.950 -0.337 0.000 2.536 125 F HA 0.457 4.984 4.527 -0.000 0.000 0.278 125 F C 1.370 177.162 175.800 -0.013 0.000 0.945 125 F CA -0.107 57.875 58.000 -0.030 0.000 1.244 125 F CB -0.969 38.080 39.000 0.082 0.000 1.118 125 F HN -0.003 nan 8.300 nan 0.000 0.725 126 D N -0.393 120.180 120.400 0.289 0.000 3.475 126 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 126 D C 1.588 177.923 176.300 0.058 0.000 1.523 126 D CA 2.289 56.352 54.000 0.105 0.000 2.228 126 D CB -1.459 39.393 40.800 0.086 0.000 1.310 126 D HN 0.566 nan 8.370 nan 0.000 0.413 127 G N -2.311 106.546 108.800 0.095 0.000 3.531 127 G HA2 0.155 4.115 3.960 -0.000 0.000 0.212 127 G HA3 0.155 4.115 3.960 -0.000 0.000 0.212 127 G C -0.252 174.706 174.900 0.098 0.000 1.146 127 G CA -0.450 44.691 45.100 0.068 0.000 0.916 127 G HN 0.031 nan 8.290 nan 0.000 0.637 128 R N 1.693 122.287 120.500 0.157 0.000 2.310 128 R HA 0.471 4.811 4.340 -0.000 0.000 0.316 128 R C 0.819 177.291 176.300 0.287 0.000 1.004 128 R CA -0.278 55.928 56.100 0.176 0.000 0.900 128 R CB 0.936 31.327 30.300 0.152 0.000 1.152 128 R HN 0.197 nan 8.270 nan 0.000 0.513 129 G N 1.711 110.656 108.800 0.242 0.000 2.335 129 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.285 129 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.285 129 G C 0.321 175.409 174.900 0.314 0.000 1.448 129 G CA 0.007 45.302 45.100 0.326 0.000 1.070 129 G HN 0.719 nan 8.290 nan 0.000 0.564 130 N N -2.779 116.062 118.700 0.235 0.000 2.707 130 N HA -0.255 4.485 4.740 -0.000 0.000 0.245 130 N C 0.477 176.052 175.510 0.108 0.000 1.103 130 N CA 1.515 54.642 53.050 0.127 0.000 0.882 130 N CB -1.752 36.778 38.487 0.071 0.000 1.160 130 N HN 0.725 nan 8.380 nan 0.000 0.587 131 Y N 1.883 122.248 120.300 0.108 0.000 3.073 131 Y HA 0.038 4.588 4.550 -0.000 0.000 0.343 131 Y C 0.619 176.464 175.900 -0.091 0.000 1.274 131 Y CA 0.428 58.484 58.100 -0.073 0.000 1.554 131 Y CB 0.069 38.234 38.460 -0.491 0.000 1.250 131 Y HN 0.370 nan 8.280 nan 0.000 0.622 132 N N 2.558 120.891 118.700 -0.612 0.000 3.116 132 N HA 0.627 5.367 4.740 -0.000 0.000 0.244 132 N C -1.501 173.837 175.510 -0.285 0.000 1.485 132 N CA -0.226 52.443 53.050 -0.635 0.000 0.884 132 N CB 0.774 39.099 38.487 -0.270 0.000 1.415 132 N HN 0.486 nan 8.380 nan 0.000 0.524 133 L N -1.317 119.785 121.223 -0.203 0.000 3.366 133 L HA 0.901 5.241 4.340 -0.000 0.000 0.222 133 L C 0.720 177.551 176.870 -0.065 0.000 1.526 133 L CA 0.001 54.805 54.840 -0.060 0.000 1.981 133 L CB -0.415 41.650 42.059 0.010 0.000 1.995 133 L HN 0.719 nan 8.230 nan 0.000 0.669 134 G N -0.694 108.072 108.800 -0.057 0.000 2.428 134 G HA2 0.547 4.507 3.960 -0.000 0.000 0.305 134 G HA3 0.547 4.507 3.960 -0.000 0.000 0.305 134 G C -2.583 172.290 174.900 -0.044 0.000 1.260 134 G CA -0.322 44.751 45.100 -0.044 0.000 0.853 134 G HN 0.330 nan 8.290 nan 0.000 0.480 135 L N 0.172 121.380 121.223 -0.026 0.000 2.334 135 L HA 0.751 5.091 4.340 -0.000 0.000 0.276 135 L C 1.331 178.190 176.870 -0.017 0.000 1.014 135 L CA -0.915 53.904 54.840 -0.036 0.000 0.815 135 L CB 1.834 43.875 42.059 -0.031 0.000 1.268 135 L HN 0.508 nan 8.230 nan 0.000 0.428 136 R N 1.581 122.067 120.500 -0.024 0.000 2.246 136 R HA 0.151 4.491 4.340 -0.000 0.000 0.199 136 R C 0.510 176.804 176.300 -0.011 0.000 0.984 136 R CA 0.557 56.649 56.100 -0.013 0.000 1.015 136 R CB 0.202 30.497 30.300 -0.009 0.000 0.930 136 R HN 0.859 nan 8.270 nan 0.000 0.475 137 E N -1.368 118.824 120.200 -0.014 0.000 4.236 137 E HA 0.080 4.430 4.350 -0.000 0.000 0.249 137 E C 0.180 176.791 176.600 0.018 0.000 0.928 137 E CA -0.188 56.206 56.400 -0.010 0.000 1.368 137 E CB 0.845 30.531 29.700 -0.024 0.000 1.964 137 E HN -0.060 nan 8.360 nan 0.000 0.435 138 Q N -1.122 118.694 119.800 0.027 0.000 1.611 138 Q HA 0.036 4.376 4.340 -0.000 0.000 0.145 138 Q C 1.506 177.606 176.000 0.168 0.000 0.483 138 Q CA 0.635 56.498 55.803 0.101 0.000 0.801 138 Q CB -0.690 28.056 28.738 0.014 0.000 0.863 138 Q HN 0.362 nan 8.270 nan 0.000 0.197 139 L N 1.890 123.129 121.223 0.028 0.000 2.661 139 L HA 0.027 4.367 4.340 -0.000 0.000 0.236 139 L C 1.556 178.469 176.870 0.071 0.000 1.176 139 L CA 1.269 56.125 54.840 0.027 0.000 0.836 139 L CB -1.224 40.749 42.059 -0.143 0.000 0.960 139 L HN 0.555 nan 8.230 nan 0.000 0.455 140 I N -3.946 116.644 120.570 0.033 0.000 2.850 140 I HA 0.036 4.206 4.170 -0.000 0.000 0.266 140 I C 1.285 177.352 176.117 -0.084 0.000 1.257 140 I CA -0.129 61.136 61.300 -0.057 0.000 1.465 140 I CB -1.656 36.249 38.000 -0.157 0.000 1.091 140 I HN 0.019 nan 8.210 nan 0.000 0.467 141 F N 2.991 122.883 119.950 -0.097 0.000 2.646 141 F HA 0.079 4.606 4.527 -0.000 0.000 0.321 141 F C -0.533 175.206 175.800 -0.102 0.000 1.241 141 F CA -0.712 57.220 58.000 -0.114 0.000 1.365 141 F CB -0.330 38.624 39.000 -0.077 0.000 1.143 141 F HN -0.039 nan 8.300 nan 0.000 0.601 142 P HA -0.085 nan 4.420 nan 0.000 0.200 142 P C 0.397 177.740 177.300 0.073 0.000 1.204 142 P CA 1.060 64.192 63.100 0.055 0.000 0.886 142 P CB -0.165 31.540 31.700 0.008 0.000 0.718 143 E N -0.127 120.113 120.200 0.066 0.000 2.526 143 E HA -0.101 4.249 4.350 -0.000 0.000 0.206 143 E C 1.110 177.722 176.600 0.020 0.000 1.139 143 E CA 0.114 56.535 56.400 0.035 0.000 0.913 143 E CB -0.980 28.734 29.700 0.024 0.000 0.868 143 E HN 0.193 nan 8.360 nan 0.000 0.564 144 I N 1.938 122.536 120.570 0.047 0.000 3.360 144 I HA 0.084 4.254 4.170 -0.000 0.000 0.249 144 I C 0.331 176.466 176.117 0.030 0.000 1.216 144 I CA 0.080 61.392 61.300 0.021 0.000 0.905 144 I CB 0.997 39.046 38.000 0.080 0.000 1.618 144 I HN 0.138 nan 8.210 nan 0.000 0.853 145 T N -0.272 114.297 114.554 0.025 0.000 2.739 145 T HA 0.294 4.644 4.350 -0.000 0.000 0.303 145 T C -0.340 174.405 174.700 0.074 0.000 1.389 145 T CA -0.254 61.880 62.100 0.057 0.000 1.001 145 T CB 0.540 69.432 68.868 0.040 0.000 1.436 145 T HN 0.576 nan 8.240 nan 0.000 0.500 146 Y N 0.022 120.325 120.300 0.005 0.000 2.500 146 Y HA 0.203 4.753 4.550 -0.000 0.000 0.246 146 Y C 1.320 177.221 175.900 0.001 0.000 1.146 146 Y CA 0.105 58.208 58.100 0.005 0.000 1.230 146 Y CB 0.634 39.097 38.460 0.005 0.000 1.214 146 Y HN 0.841 nan 8.280 nan 0.000 0.526 147 D N -0.879 119.625 120.400 0.174 0.000 2.423 147 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 147 D C 0.778 177.111 176.300 0.055 0.000 1.068 147 D CA 0.238 54.304 54.000 0.110 0.000 0.860 147 D CB 0.035 40.880 40.800 0.075 0.000 0.992 147 D HN 0.125 nan 8.370 nan 0.000 0.504 148 M N 1.946 121.566 119.600 0.033 0.000 3.462 148 M HA 0.341 4.821 4.480 -0.000 0.000 0.219 148 M C -0.681 175.607 176.300 -0.020 0.000 1.207 148 M CA -0.530 54.772 55.300 0.004 0.000 1.284 148 M CB 0.152 32.750 32.600 -0.003 0.000 1.160 148 M HN 0.096 nan 8.290 nan 0.000 0.598 149 V N -2.243 117.658 119.914 -0.021 0.000 4.306 149 V HA 0.778 4.898 4.120 -0.000 0.000 0.303 149 V C -0.234 175.844 176.094 -0.027 0.000 1.454 149 V CA 0.078 62.351 62.300 -0.045 0.000 0.910 149 V CB 1.806 33.575 31.823 -0.090 0.000 1.241 149 V HN 0.435 nan 8.190 nan 0.000 0.466 150 D N -0.648 119.733 120.400 -0.033 0.000 3.531 150 D HA 0.348 4.988 4.640 -0.000 0.000 0.443 150 D C -0.240 176.048 176.300 -0.021 0.000 0.722 150 D CA 0.984 54.974 54.000 -0.017 0.000 0.931 150 D CB 0.330 41.122 40.800 -0.014 0.000 1.666 150 D HN 1.989 nan 8.370 nan 0.000 0.244 151 A N -0.410 122.387 122.820 -0.039 0.000 2.366 151 A HA 0.441 4.761 4.320 -0.000 0.000 0.288 151 A C -2.131 175.419 177.584 -0.056 0.000 1.012 151 A CA -0.597 51.417 52.037 -0.038 0.000 0.554 151 A CB -0.231 18.755 19.000 -0.022 0.000 1.527 151 A HN 0.097 nan 8.150 nan 0.000 0.659 152 L N 0.214 121.411 121.223 -0.043 0.000 2.317 152 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 152 L C 0.080 176.933 176.870 -0.028 0.000 1.024 152 L CA -0.433 54.382 54.840 -0.042 0.000 0.810 152 L CB 1.660 43.699 42.059 -0.034 0.000 1.240 152 L HN 0.687 nan 8.230 nan 0.000 0.427 153 R N 2.253 122.739 120.500 -0.022 0.000 2.607 153 R HA 0.290 4.630 4.340 -0.000 0.000 0.278 153 R C 0.162 176.466 176.300 0.007 0.000 1.637 153 R CA -0.429 55.662 56.100 -0.014 0.000 1.325 153 R CB 1.609 31.894 30.300 -0.025 0.000 1.211 153 R HN 0.798 nan 8.270 nan 0.000 0.565 154 G N 2.533 111.336 108.800 0.006 0.000 2.593 154 G HA2 0.241 4.201 3.960 -0.000 0.000 0.279 154 G HA3 0.241 4.201 3.960 -0.000 0.000 0.279 154 G C 0.192 175.108 174.900 0.027 0.000 1.329 154 G CA -0.067 45.044 45.100 0.019 0.000 1.036 154 G HN 0.466 nan 8.290 nan 0.000 0.555 155 M N -1.523 118.093 119.600 0.027 0.000 2.414 155 M HA 0.360 4.840 4.480 -0.000 0.000 0.287 155 M C -2.199 174.101 176.300 0.001 0.000 1.181 155 M CA -0.794 54.519 55.300 0.022 0.000 0.933 155 M CB 2.457 35.098 32.600 0.068 0.000 1.732 155 M HN 0.241 nan 8.290 nan 0.000 0.486 156 D N 4.427 124.817 120.400 -0.016 0.000 3.088 156 D HA 0.356 4.996 4.640 -0.000 0.000 0.310 156 D C 0.906 177.181 176.300 -0.042 0.000 1.351 156 D CA -0.238 53.746 54.000 -0.027 0.000 0.921 156 D CB 0.252 41.038 40.800 -0.024 0.000 1.045 156 D HN 0.782 nan 8.370 nan 0.000 0.504 157 I N -1.430 119.112 120.570 -0.047 0.000 3.617 157 I HA 0.066 4.236 4.170 -0.000 0.000 0.210 157 I C 0.220 176.284 176.117 -0.088 0.000 1.401 157 I CA -0.114 61.143 61.300 -0.072 0.000 1.010 157 I CB 0.284 38.247 38.000 -0.063 0.000 1.569 157 I HN 0.089 nan 8.210 nan 0.000 0.878 158 A N 0.834 123.592 122.820 -0.104 0.000 2.602 158 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 158 A C -0.731 176.790 177.584 -0.104 0.000 1.114 158 A CA 0.049 52.025 52.037 -0.102 0.000 0.683 158 A CB 1.703 20.650 19.000 -0.088 0.000 1.281 158 A HN 1.778 nan 8.150 nan 0.000 0.416 159 V N -2.007 117.850 119.914 -0.095 0.000 2.823 159 V HA 0.651 4.771 4.120 -0.000 0.000 0.296 159 V C -0.763 175.290 176.094 -0.068 0.000 1.250 159 V CA -0.728 61.520 62.300 -0.087 0.000 0.939 159 V CB 0.413 32.200 31.823 -0.060 0.000 1.062 159 V HN 1.076 nan 8.190 nan 0.000 0.433 160 V N 3.697 123.557 119.914 -0.089 0.000 3.036 160 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 160 V C 0.425 176.488 176.094 -0.052 0.000 1.070 160 V CA 0.447 62.709 62.300 -0.065 0.000 1.056 160 V CB 2.142 33.914 31.823 -0.085 0.000 1.084 160 V HN 1.236 nan 8.190 nan 0.000 0.471 161 T N 1.391 115.935 114.554 -0.017 0.000 4.128 161 T HA 0.073 4.423 4.350 -0.000 0.000 0.376 161 T C 0.358 175.068 174.700 0.017 0.000 1.109 161 T CA -0.423 61.677 62.100 0.001 0.000 1.087 161 T CB 1.135 70.031 68.868 0.047 0.000 1.190 161 T HN 0.575 nan 8.240 nan 0.000 0.473 162 T N 1.739 116.296 114.554 0.005 0.000 3.007 162 T HA 0.049 4.399 4.350 -0.000 0.000 0.270 162 T C 1.509 176.224 174.700 0.026 0.000 1.107 162 T CA 0.972 63.082 62.100 0.017 0.000 1.118 162 T CB -0.216 68.661 68.868 0.015 0.000 0.889 162 T HN 0.883 nan 8.240 nan 0.000 0.506 163 A N 2.215 125.050 122.820 0.024 0.000 2.899 163 A HA 0.037 4.357 4.320 -0.000 0.000 0.290 163 A C 1.205 178.821 177.584 0.054 0.000 1.768 163 A CA 0.111 52.165 52.037 0.029 0.000 1.304 163 A CB -0.523 18.489 19.000 0.019 0.000 0.990 163 A HN 0.556 nan 8.150 nan 0.000 0.596 164 E N 1.179 121.415 120.200 0.061 0.000 2.041 164 E HA -0.217 4.133 4.350 -0.000 0.000 0.227 164 E C 1.464 178.104 176.600 0.066 0.000 1.039 164 E CA 2.029 58.469 56.400 0.067 0.000 0.904 164 E CB -0.586 29.159 29.700 0.075 0.000 0.808 164 E HN 0.869 nan 8.360 nan 0.000 0.510 165 T N -1.065 113.526 114.554 0.061 0.000 2.729 165 T HA -0.026 4.324 4.350 -0.000 0.000 0.298 165 T C 0.942 175.631 174.700 -0.017 0.000 1.013 165 T CA -0.245 61.878 62.100 0.038 0.000 0.957 165 T CB 0.661 69.558 68.868 0.049 0.000 1.130 165 T HN 0.095 nan 8.240 nan 0.000 0.526 166 D N -0.642 119.711 120.400 -0.079 0.000 2.347 166 D HA -0.043 4.597 4.640 -0.000 0.000 0.213 166 D C 1.546 177.715 176.300 -0.219 0.000 0.985 166 D CA 0.436 54.278 54.000 -0.264 0.000 0.879 166 D CB 0.086 40.711 40.800 -0.292 0.000 0.919 166 D HN 0.526 nan 8.370 nan 0.000 0.526 167 E N 0.542 120.712 120.200 -0.051 0.000 2.107 167 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 167 E C 1.731 178.320 176.600 -0.019 0.000 0.982 167 E CA 0.923 57.367 56.400 0.073 0.000 0.809 167 E CB -0.013 29.852 29.700 0.274 0.000 0.756 167 E HN 0.251 nan 8.360 nan 0.000 0.459 168 E N -0.300 119.856 120.200 -0.073 0.000 2.299 168 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 168 E C 1.602 178.108 176.600 -0.156 0.000 0.998 168 E CA 0.851 57.130 56.400 -0.201 0.000 0.851 168 E CB 0.021 29.687 29.700 -0.057 0.000 0.795 168 E HN 0.245 nan 8.360 nan 0.000 0.492 169 A N 0.494 123.230 122.820 -0.141 0.000 1.943 169 A HA 0.017 4.337 4.320 -0.000 0.000 0.213 169 A C 2.033 179.482 177.584 -0.224 0.000 1.181 169 A CA 0.834 52.798 52.037 -0.122 0.000 0.653 169 A CB -0.173 18.756 19.000 -0.118 0.000 0.833 169 A HN 0.033 nan 8.150 nan 0.000 0.451 170 R N 0.603 120.903 120.500 -0.334 0.000 2.133 170 R HA -0.185 4.155 4.340 -0.000 0.000 0.245 170 R C 1.974 178.142 176.300 -0.219 0.000 1.137 170 R CA 2.328 58.240 56.100 -0.313 0.000 0.947 170 R CB -0.839 29.337 30.300 -0.206 0.000 0.865 170 R HN 0.478 nan 8.270 nan 0.000 0.437 171 A N -0.445 122.270 122.820 -0.176 0.000 2.172 171 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 171 A C 1.855 179.358 177.584 -0.134 0.000 1.610 171 A CA 0.715 52.666 52.037 -0.145 0.000 0.606 171 A CB -1.327 17.582 19.000 -0.152 0.000 1.182 171 A HN 0.308 nan 8.150 nan 0.000 0.499 172 L N -0.415 120.735 121.223 -0.121 0.000 2.425 172 L HA -0.342 3.998 4.340 -0.000 0.000 0.231 172 L C 2.339 179.149 176.870 -0.100 0.000 1.140 172 L CA 2.649 57.449 54.840 -0.067 0.000 0.856 172 L CB -0.799 41.237 42.059 -0.037 0.000 0.960 172 L HN 0.534 nan 8.230 nan 0.000 0.446 173 L N -1.846 119.286 121.223 -0.152 0.000 1.948 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 173 L C 2.525 179.161 176.870 -0.390 0.000 1.074 173 L CA 1.829 56.444 54.840 -0.375 0.000 0.753 173 L CB -1.105 40.860 42.059 -0.157 0.000 0.888 173 L HN 0.378 nan 8.230 nan 0.000 0.432 174 E N 0.907 120.980 120.200 -0.212 0.000 2.136 174 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 174 E C 1.937 178.530 176.600 -0.011 0.000 1.019 174 E CA 1.288 57.632 56.400 -0.095 0.000 0.819 174 E CB -0.364 29.227 29.700 -0.181 0.000 0.739 174 E HN 0.434 nan 8.360 nan 0.000 0.458 175 L N 0.799 121.991 121.223 -0.052 0.000 2.869 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.259 175 L C 1.119 178.003 176.870 0.023 0.000 1.162 175 L CA 0.063 54.896 54.840 -0.013 0.000 0.975 175 L CB -0.386 41.653 42.059 -0.034 0.000 1.217 175 L HN 0.066 nan 8.230 nan 0.000 0.418 176 L N -2.042 119.216 121.223 0.057 0.000 2.952 176 L HA 0.455 4.795 4.340 -0.000 0.000 0.222 176 L C 1.241 178.255 176.870 0.240 0.000 1.767 176 L CA -0.202 54.714 54.840 0.127 0.000 2.501 176 L CB -0.148 41.964 42.059 0.089 0.000 2.346 176 L HN -0.197 nan 8.230 nan 0.000 0.675 177 G N -0.338 108.708 108.800 0.410 0.000 4.098 177 G HA2 0.407 4.367 3.960 -0.000 0.000 0.300 177 G HA3 0.407 4.367 3.960 -0.000 0.000 0.300 177 G C -1.005 174.254 174.900 0.598 0.000 1.187 177 G CA 0.066 45.416 45.100 0.416 0.000 0.964 177 G HN -0.034 nan 8.290 nan 0.000 0.559 178 F N 1.883 121.988 119.950 0.257 0.000 2.444 178 F HA 0.498 5.025 4.527 -0.000 0.000 0.342 178 F C -2.108 173.957 175.800 0.441 0.000 1.121 178 F CA -3.447 54.792 58.000 0.398 0.000 0.997 178 F CB 2.790 42.147 39.000 0.595 0.000 1.130 178 F HN -0.028 nan 8.300 nan 0.000 0.454 179 P HA 0.473 nan 4.420 nan 0.000 0.303 179 P C -1.385 176.008 177.300 0.155 0.000 1.350 179 P CA -0.434 62.817 63.100 0.251 0.000 0.880 179 P CB 1.735 33.432 31.700 -0.005 0.000 1.018 180 F N 1.440 121.415 119.950 0.042 0.000 2.547 180 F HA 0.441 4.968 4.527 -0.000 0.000 0.316 180 F C 1.792 177.592 175.800 -0.001 0.000 1.121 180 F CA -0.807 57.218 58.000 0.042 0.000 0.911 180 F CB 2.195 41.265 39.000 0.117 0.000 1.179 180 F HN 0.178 nan 8.300 nan 0.000 0.443 181 R N 1.416 121.940 120.500 0.040 0.000 2.249 181 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 181 R C 0.532 176.879 176.300 0.078 0.000 1.121 181 R CA 0.674 56.784 56.100 0.016 0.000 0.997 181 R CB -0.132 30.151 30.300 -0.028 0.000 0.867 181 R HN 0.631 nan 8.270 nan 0.000 0.465 182 K N 0.000 120.498 120.400 0.163 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.368 56.287 0.135 0.000 0.838 182 K CB 0.000 32.579 32.500 0.131 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543