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 2zqz_1_C DATA FIRST_RESID 17 DATA SEQUENCE DKDHQKVILV GDGAVGSSYA YAMVLQGIAQ EIGIVDIFKD KTKGDAIDLS DATA SEQUENCE NALPFTSXPK KIYSAEYSDA KDADLVVITX XXXXXXXXXX XXXVNKNLKI DATA SEQUENCE LKSIVDPIVD SGFNGIFLVA ANPVDILTYA TWKLSGFPKN RVVGSGTSLD DATA SEQUENCE TARFRQSIAE MVNVDARSVH AYIMGEHGDT EFPVWSHANI GGVTIAEWVK DATA SEQUENCE AHPEIKEDKL VKMFEDVRDA AYEIIKLKGA TFYGIATALA RISKAILNDE DATA SEQUENCE NAVLPLSVYM DGQYGLNDIY IGTPAVINRN GIQNILEIPL TDHEEESMQK DATA SEQUENCE SASQLKKVLT DA 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.313 176.300 0.022 0.000 2.045 17 D CA 0.000 54.008 54.000 0.014 0.000 0.868 17 D CB 0.000 40.807 40.800 0.013 0.000 0.688 18 K N 1.224 121.638 120.400 0.023 0.000 2.477 18 K HA 0.004 4.324 4.320 -0.000 0.000 0.275 18 K C -0.516 176.120 176.600 0.061 0.000 1.054 18 K CA 0.602 56.911 56.287 0.036 0.000 1.135 18 K CB 0.322 32.837 32.500 0.025 0.000 0.854 18 K HN 0.171 nan 8.250 nan 0.000 0.484 19 D N 3.111 123.556 120.400 0.075 0.000 2.473 19 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 19 D C -0.778 175.610 176.300 0.147 0.000 1.089 19 D CA -0.226 53.826 54.000 0.086 0.000 0.883 19 D CB 0.723 41.557 40.800 0.058 0.000 1.029 19 D HN 0.502 nan 8.370 nan 0.000 0.517 20 H N 1.103 120.189 119.070 0.028 0.000 3.239 20 H HA 0.148 4.704 4.556 -0.000 0.000 0.320 20 H C -0.952 174.402 175.328 0.042 0.000 1.074 20 H CA -0.408 55.660 56.048 0.033 0.000 1.553 20 H CB 0.750 30.532 29.762 0.033 0.000 1.752 20 H HN 0.053 nan 8.280 nan 0.000 0.513 21 Q N 3.773 123.480 119.800 -0.155 0.000 2.295 21 Q HA 0.196 4.536 4.340 -0.000 0.000 0.259 21 Q C -0.494 175.420 176.000 -0.142 0.000 0.976 21 Q CA -0.266 55.484 55.803 -0.087 0.000 0.923 21 Q CB 1.675 30.382 28.738 -0.052 0.000 1.185 21 Q HN 0.434 nan 8.270 nan 0.000 0.410 22 K N 2.359 122.754 120.400 -0.009 0.000 2.323 22 K HA 0.496 4.816 4.320 -0.000 0.000 0.259 22 K C -1.461 175.167 176.600 0.046 0.000 0.947 22 K CA -0.575 55.731 56.287 0.032 0.000 0.819 22 K CB 1.325 33.905 32.500 0.134 0.000 1.109 22 K HN 0.371 nan 8.250 nan 0.000 0.429 23 V N 5.574 125.503 119.914 0.024 0.000 2.495 23 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 23 V C -0.483 175.603 176.094 -0.013 0.000 1.031 23 V CA -0.986 61.329 62.300 0.025 0.000 0.871 23 V CB 1.623 33.483 31.823 0.061 0.000 0.988 23 V HN 0.712 nan 8.190 nan 0.000 0.432 24 I N 5.630 126.166 120.570 -0.056 0.000 2.330 24 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 24 I C -0.360 175.719 176.117 -0.063 0.000 1.001 24 I CA -0.558 60.686 61.300 -0.093 0.000 1.193 24 I CB 1.456 39.366 38.000 -0.151 0.000 1.345 24 I HN 0.440 nan 8.210 nan 0.000 0.461 25 L N 8.962 130.168 121.223 -0.029 0.000 2.282 25 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 25 L C -0.675 176.188 176.870 -0.011 0.000 1.033 25 L CA -0.191 54.657 54.840 0.012 0.000 0.807 25 L CB 1.486 43.605 42.059 0.099 0.000 1.209 25 L HN 0.257 nan 8.230 nan 0.000 0.423 26 V N 5.230 125.146 119.914 0.004 0.000 2.370 26 V HA 0.847 4.967 4.120 -0.000 0.000 0.283 26 V C 0.430 176.542 176.094 0.030 0.000 1.023 26 V CA 0.049 62.376 62.300 0.045 0.000 0.857 26 V CB 0.600 32.495 31.823 0.121 0.000 0.985 26 V HN 1.109 nan 8.190 nan 0.000 0.443 27 G N 3.984 112.800 108.800 0.027 0.000 3.434 27 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 27 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 27 G C -0.643 174.257 174.900 0.001 0.000 1.099 27 G CA -0.260 44.852 45.100 0.020 0.000 0.931 27 G HN 0.859 nan 8.290 nan 0.000 0.520 28 D N 1.273 121.666 120.400 -0.012 0.000 3.008 28 D HA 0.491 5.131 4.640 -0.000 0.000 0.312 28 D C 1.274 177.523 176.300 -0.085 0.000 1.361 28 D CA 0.892 54.871 54.000 -0.036 0.000 0.858 28 D CB -0.261 40.519 40.800 -0.033 0.000 1.098 28 D HN 0.725 nan 8.370 nan 0.000 0.482 29 G N -0.684 108.062 108.800 -0.090 0.000 2.510 29 G HA2 0.428 4.388 3.960 -0.000 0.000 0.280 29 G HA3 0.428 4.388 3.960 -0.000 0.000 0.280 29 G C 1.207 175.995 174.900 -0.188 0.000 1.386 29 G CA -0.036 44.977 45.100 -0.144 0.000 1.047 29 G HN 0.212 nan 8.290 nan 0.000 0.527 30 A N -1.472 121.181 122.820 -0.277 0.000 1.986 30 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 30 A C 2.449 179.816 177.584 -0.361 0.000 1.171 30 A CA 2.166 53.880 52.037 -0.538 0.000 0.640 30 A CB -0.587 17.929 19.000 -0.807 0.000 0.811 30 A HN 0.440 nan 8.150 nan 0.000 0.451 31 V N -0.592 119.260 119.914 -0.103 0.000 2.302 31 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 31 V C 2.829 178.966 176.094 0.070 0.000 1.036 31 V CA 1.812 64.137 62.300 0.040 0.000 1.020 31 V CB -1.360 30.492 31.823 0.048 0.000 0.657 31 V HN 0.583 nan 8.190 nan 0.000 0.453 32 G N -1.017 107.803 108.800 0.033 0.000 2.421 32 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 32 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 32 G C 1.951 176.933 174.900 0.136 0.000 1.171 32 G CA 1.317 46.476 45.100 0.098 0.000 0.775 32 G HN 0.457 nan 8.290 nan 0.000 0.543 33 S N 0.439 116.153 115.700 0.022 0.000 2.359 33 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 33 S C 2.707 177.349 174.600 0.070 0.000 1.035 33 S CA 2.045 60.244 58.200 -0.002 0.000 1.018 33 S CB -0.451 62.686 63.200 -0.106 0.000 0.876 33 S HN 0.335 nan 8.310 nan 0.000 0.448 34 S N 0.158 115.904 115.700 0.076 0.000 2.382 34 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 34 S C 1.553 176.309 174.600 0.260 0.000 1.027 34 S CA 1.372 59.710 58.200 0.231 0.000 0.991 34 S CB -0.688 62.684 63.200 0.287 0.000 0.823 34 S HN 0.747 nan 8.310 nan 0.000 0.469 35 Y N 2.759 123.124 120.300 0.109 0.000 2.097 35 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 35 Y C 2.431 178.375 175.900 0.073 0.000 1.152 35 Y CA 1.056 59.205 58.100 0.081 0.000 1.136 35 Y CB -1.046 37.441 38.460 0.045 0.000 0.975 35 Y HN 0.183 nan 8.280 nan 0.000 0.498 36 A N -0.195 122.562 122.820 -0.105 0.000 1.883 36 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 36 A C 2.210 179.746 177.584 -0.081 0.000 1.186 36 A CA 1.858 53.775 52.037 -0.199 0.000 0.624 36 A CB -1.760 17.225 19.000 -0.025 0.000 0.822 36 A HN 0.704 nan 8.150 nan 0.000 0.444 37 Y N 0.786 121.033 120.300 -0.087 0.000 2.207 37 Y HA -0.119 4.431 4.550 0.000 0.000 0.287 37 Y C 2.652 178.518 175.900 -0.056 0.000 1.156 37 Y CA 0.800 58.874 58.100 -0.042 0.000 1.182 37 Y CB -0.766 37.705 38.460 0.017 0.000 0.979 37 Y HN 0.323 nan 8.280 nan 0.000 0.521 38 A N -0.013 122.745 122.820 -0.103 0.000 1.902 38 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 38 A C 2.238 179.689 177.584 -0.223 0.000 1.181 38 A CA 2.012 53.942 52.037 -0.177 0.000 0.623 38 A CB -0.636 18.332 19.000 -0.053 0.000 0.818 38 A HN 0.431 nan 8.150 nan 0.000 0.443 39 M N -0.499 118.927 119.600 -0.291 0.000 2.175 39 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 39 M C 2.219 178.418 176.300 -0.169 0.000 1.063 39 M CA 1.168 56.310 55.300 -0.264 0.000 1.119 39 M CB -1.282 31.087 32.600 -0.385 0.000 1.377 39 M HN 0.249 nan 8.290 nan 0.000 0.415 40 V N 0.820 120.647 119.914 -0.145 0.000 2.261 40 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 40 V C 2.555 178.585 176.094 -0.107 0.000 1.047 40 V CA 1.485 63.738 62.300 -0.078 0.000 1.015 40 V CB -0.690 31.143 31.823 0.017 0.000 0.642 40 V HN 0.401 nan 8.190 nan 0.000 0.446 41 L N -0.459 120.631 121.223 -0.221 0.000 2.131 41 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 41 L C 2.389 179.176 176.870 -0.138 0.000 1.092 41 L CA 1.560 56.266 54.840 -0.224 0.000 0.759 41 L CB -0.461 41.353 42.059 -0.408 0.000 0.903 41 L HN 0.438 nan 8.230 nan 0.000 0.435 42 Q N -0.558 119.165 119.800 -0.129 0.000 2.319 42 Q HA 0.140 4.480 4.340 -0.000 0.000 0.202 42 Q C 1.171 177.134 176.000 -0.061 0.000 0.896 42 Q CA 0.449 56.201 55.803 -0.086 0.000 0.942 42 Q CB 0.694 29.383 28.738 -0.081 0.000 1.083 42 Q HN 0.537 nan 8.270 nan 0.000 0.510 43 G N 1.996 110.759 108.800 -0.062 0.000 2.249 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 43 G C -0.011 174.861 174.900 -0.045 0.000 1.036 43 G CA 0.020 45.094 45.100 -0.043 0.000 0.824 43 G HN 0.338 nan 8.290 nan 0.000 0.504 44 I N 0.720 121.254 120.570 -0.061 0.000 2.325 44 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 44 I C 0.937 177.017 176.117 -0.062 0.000 1.019 44 I CA 0.290 61.559 61.300 -0.052 0.000 1.302 44 I CB 1.058 39.027 38.000 -0.051 0.000 1.401 44 I HN 1.274 nan 8.210 nan 0.000 0.485 45 A N 5.334 128.121 122.820 -0.055 0.000 2.436 45 A HA -0.154 4.166 4.320 -0.000 0.000 0.686 45 A C 0.134 177.652 177.584 -0.110 0.000 0.139 45 A CA -0.207 51.782 52.037 -0.079 0.000 0.025 45 A CB -0.579 18.384 19.000 -0.063 0.000 3.974 45 A HN 0.724 nan 8.150 nan 0.000 0.548 46 Q N 0.135 119.812 119.800 -0.205 0.000 2.247 46 Q HA 0.420 4.760 4.340 -0.000 0.000 0.211 46 Q C 0.350 176.250 176.000 -0.166 0.000 0.861 46 Q CA 1.219 56.889 55.803 -0.223 0.000 0.949 46 Q CB 0.947 29.453 28.738 -0.387 0.000 1.115 46 Q HN 0.766 nan 8.270 nan 0.000 0.507 47 E N 0.130 120.254 120.200 -0.128 0.000 2.347 47 E HA 0.427 4.777 4.350 -0.000 0.000 0.285 47 E C -1.472 175.136 176.600 0.013 0.000 0.925 47 E CA -0.349 56.068 56.400 0.030 0.000 0.779 47 E CB 1.240 31.032 29.700 0.153 0.000 1.233 47 E HN 0.051 nan 8.360 nan 0.000 0.414 48 I N 3.226 123.794 120.570 -0.004 0.000 2.468 48 I HA 0.434 4.604 4.170 -0.000 0.000 0.285 48 I C 0.081 175.996 176.117 -0.336 0.000 1.039 48 I CA -0.811 60.428 61.300 -0.102 0.000 1.074 48 I CB 2.087 40.034 38.000 -0.088 0.000 1.228 48 I HN 0.582 nan 8.210 nan 0.000 0.436 49 G N 7.327 115.888 108.800 -0.397 0.000 2.335 49 G HA2 0.682 4.642 3.960 -0.000 0.000 0.314 49 G HA3 0.682 4.642 3.960 -0.000 0.000 0.314 49 G C -0.543 174.128 174.900 -0.381 0.000 1.129 49 G CA -0.396 44.256 45.100 -0.748 0.000 0.912 49 G HN 0.504 nan 8.290 nan 0.000 0.443 50 I N 2.525 122.879 120.570 -0.360 0.000 2.315 50 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 50 I C -0.331 175.697 176.117 -0.148 0.000 1.006 50 I CA -0.718 60.477 61.300 -0.175 0.000 1.265 50 I CB 1.735 39.661 38.000 -0.123 0.000 1.387 50 I HN 0.010 nan 8.210 nan 0.000 0.475 51 V N 5.748 125.589 119.914 -0.121 0.000 2.495 51 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 51 V C -0.370 175.655 176.094 -0.116 0.000 1.031 51 V CA -0.393 61.807 62.300 -0.166 0.000 0.871 51 V CB 1.896 33.565 31.823 -0.258 0.000 0.988 51 V HN 0.747 nan 8.190 nan 0.000 0.432 52 D N 2.327 122.659 120.400 -0.113 0.000 2.653 52 D HA 0.334 4.974 4.640 -0.000 0.000 0.258 52 D C 0.696 176.989 176.300 -0.011 0.000 1.252 52 D CA -0.574 53.417 54.000 -0.014 0.000 0.777 52 D CB 2.368 43.203 40.800 0.058 0.000 1.339 52 D HN 0.304 nan 8.370 nan 0.000 0.422 53 I N 0.566 121.167 120.570 0.051 0.000 2.226 53 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 53 I C 0.895 176.941 176.117 -0.118 0.000 1.100 53 I CA 0.900 62.166 61.300 -0.056 0.000 1.374 53 I CB -0.123 37.813 38.000 -0.106 0.000 1.057 53 I HN 0.220 nan 8.210 nan 0.000 0.413 54 F N 2.595 122.521 119.950 -0.041 0.000 2.651 54 F HA 0.087 4.614 4.527 -0.000 0.000 0.347 54 F C 1.463 177.237 175.800 -0.043 0.000 1.284 54 F CA -0.086 57.892 58.000 -0.037 0.000 1.175 54 F CB -0.253 38.726 39.000 -0.035 0.000 1.542 54 F HN -0.145 nan 8.300 nan 0.000 0.661 55 K N 1.195 121.621 120.400 0.043 0.000 2.442 55 K HA -0.150 4.170 4.320 -0.000 0.000 0.198 55 K C 1.413 178.037 176.600 0.041 0.000 1.044 55 K CA 0.891 57.191 56.287 0.021 0.000 0.948 55 K CB -0.197 32.293 32.500 -0.015 0.000 0.762 55 K HN 0.591 nan 8.250 nan 0.000 0.472 56 D N -0.066 120.380 120.400 0.076 0.000 2.201 56 D HA -0.109 4.531 4.640 -0.000 0.000 0.209 56 D C 1.794 178.127 176.300 0.055 0.000 0.961 56 D CA 0.618 54.656 54.000 0.063 0.000 0.861 56 D CB -0.200 40.645 40.800 0.075 0.000 0.997 56 D HN -0.061 nan 8.370 nan 0.000 0.486 57 K N 0.706 121.156 120.400 0.083 0.000 2.026 57 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 57 K C 2.273 178.874 176.600 0.001 0.000 1.048 57 K CA 2.342 58.640 56.287 0.019 0.000 0.929 57 K CB -0.676 31.817 32.500 -0.011 0.000 0.713 57 K HN 0.330 nan 8.250 nan 0.000 0.439 58 T N -1.393 113.171 114.554 0.017 0.000 2.746 58 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 58 T C 1.959 176.657 174.700 -0.003 0.000 1.039 58 T CA 1.367 63.463 62.100 -0.007 0.000 1.142 58 T CB -0.225 68.633 68.868 -0.017 0.000 0.866 58 T HN 0.194 nan 8.240 nan 0.000 0.444 59 K N 1.200 121.607 120.400 0.012 0.000 2.057 59 K HA 0.040 4.360 4.320 -0.000 0.000 0.206 59 K C 2.611 179.218 176.600 0.012 0.000 1.050 59 K CA 1.327 57.626 56.287 0.020 0.000 0.935 59 K CB -0.769 31.745 32.500 0.023 0.000 0.715 59 K HN 0.463 nan 8.250 nan 0.000 0.439 60 G N 0.176 108.978 108.800 0.004 0.000 2.448 60 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 60 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 60 G C 1.123 176.012 174.900 -0.018 0.000 1.135 60 G CA 0.818 45.915 45.100 -0.006 0.000 0.784 60 G HN 0.317 nan 8.290 nan 0.000 0.543 61 D N 0.485 120.870 120.400 -0.025 0.000 2.162 61 D HA 0.131 4.771 4.640 -0.000 0.000 0.203 61 D C 2.742 179.029 176.300 -0.022 0.000 0.967 61 D CA 0.956 54.934 54.000 -0.038 0.000 0.840 61 D CB -0.182 40.589 40.800 -0.048 0.000 0.972 61 D HN 0.190 nan 8.370 nan 0.000 0.482 62 A N 0.309 123.124 122.820 -0.009 0.000 1.933 62 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 62 A C 2.346 179.942 177.584 0.020 0.000 1.175 62 A CA 1.034 53.075 52.037 0.008 0.000 0.628 62 A CB -0.687 18.330 19.000 0.030 0.000 0.814 62 A HN 0.311 nan 8.150 nan 0.000 0.444 63 I N -0.745 119.834 120.570 0.014 0.000 2.202 63 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 63 I C 2.272 178.393 176.117 0.006 0.000 1.091 63 I CA 1.738 63.046 61.300 0.014 0.000 1.368 63 I CB -0.445 37.560 38.000 0.009 0.000 1.058 63 I HN 0.273 nan 8.210 nan 0.000 0.410 64 D N 1.040 121.434 120.400 -0.010 0.000 2.123 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 64 D C 2.236 178.525 176.300 -0.018 0.000 0.992 64 D CA 1.348 55.332 54.000 -0.026 0.000 0.833 64 D CB -0.053 40.712 40.800 -0.058 0.000 0.954 64 D HN 0.201 nan 8.370 nan 0.000 0.455 65 L N -0.310 120.910 121.223 -0.006 0.000 2.093 65 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 65 L C 2.512 179.420 176.870 0.064 0.000 1.085 65 L CA 0.778 55.639 54.840 0.036 0.000 0.755 65 L CB -0.260 41.822 42.059 0.039 0.000 0.904 65 L HN -0.031 nan 8.230 nan 0.000 0.435 66 S N -0.139 115.587 115.700 0.043 0.000 2.382 66 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 66 S C 1.597 176.221 174.600 0.039 0.000 1.027 66 S CA 1.283 59.508 58.200 0.042 0.000 0.991 66 S CB -0.528 62.693 63.200 0.035 0.000 0.823 66 S HN 0.505 nan 8.310 nan 0.000 0.469 67 N N 1.379 120.103 118.700 0.040 0.000 2.334 67 N HA -0.108 4.632 4.740 -0.000 0.000 0.187 67 N C 1.640 177.204 175.510 0.091 0.000 1.016 67 N CA 0.886 53.963 53.050 0.045 0.000 0.879 67 N CB -0.153 38.363 38.487 0.048 0.000 0.965 67 N HN 0.419 nan 8.380 nan 0.000 0.438 68 A N 0.809 123.713 122.820 0.140 0.000 2.072 68 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 68 A C 2.060 179.757 177.584 0.188 0.000 1.156 68 A CA 0.164 52.357 52.037 0.260 0.000 0.701 68 A CB -0.241 18.952 19.000 0.322 0.000 0.816 68 A HN 0.135 nan 8.150 nan 0.000 0.458 69 L N -0.319 120.950 121.223 0.077 0.000 2.051 69 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 69 L C -0.596 176.243 176.870 -0.051 0.000 1.076 69 L CA 1.561 56.416 54.840 0.025 0.000 0.758 69 L CB -1.658 40.407 42.059 0.009 0.000 0.890 69 L HN 0.226 nan 8.230 nan 0.000 0.433 70 P HA -0.174 nan 4.420 nan 0.000 0.222 70 P C 0.915 177.971 177.300 -0.407 0.000 1.142 70 P CA 1.413 64.297 63.100 -0.360 0.000 0.788 70 P CB -0.042 31.320 31.700 -0.563 0.000 0.767 71 F N -1.239 118.721 119.950 0.017 0.000 2.664 71 F HA 0.206 4.733 4.527 -0.000 0.000 0.303 71 F C 1.382 177.182 175.800 0.001 0.000 1.092 71 F CA 0.180 58.186 58.000 0.011 0.000 1.305 71 F CB -0.632 38.379 39.000 0.019 0.000 1.054 71 F HN -0.098 nan 8.300 nan 0.000 0.565 72 T N -4.120 110.504 114.554 0.118 0.000 2.681 72 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 72 T C 0.172 174.888 174.700 0.027 0.000 1.157 72 T CA -0.582 61.557 62.100 0.065 0.000 1.025 72 T CB 1.097 69.995 68.868 0.050 0.000 1.441 72 T HN -0.045 nan 8.240 nan 0.000 0.504 76 K N 0.096 120.516 120.400 0.033 0.000 2.578 76 K HA 0.375 4.695 4.320 -0.000 0.000 0.269 76 K C -1.204 175.443 176.600 0.079 0.000 0.941 76 K CA -0.843 55.470 56.287 0.043 0.000 0.847 76 K CB 3.113 35.624 32.500 0.019 0.000 1.397 76 K HN 0.486 nan 8.250 nan 0.000 0.422 77 K N 3.838 124.313 120.400 0.124 0.000 2.264 77 K HA 0.390 4.710 4.320 -0.000 0.000 0.277 77 K C -0.926 175.819 176.600 0.242 0.000 1.067 77 K CA -0.273 56.121 56.287 0.179 0.000 0.900 77 K CB 0.348 32.974 32.500 0.211 0.000 1.124 77 K HN 0.449 nan 8.250 nan 0.000 0.469 78 I N 5.635 126.334 120.570 0.215 0.000 2.530 78 I HA 0.463 4.633 4.170 -0.000 0.000 0.297 78 I C -0.929 175.343 176.117 0.258 0.000 1.011 78 I CA -1.162 60.227 61.300 0.148 0.000 1.107 78 I CB 1.337 39.369 38.000 0.053 0.000 1.285 78 I HN 0.656 nan 8.210 nan 0.000 0.436 79 Y N 1.966 122.272 120.300 0.011 0.000 2.732 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.342 79 Y C -0.825 175.074 175.900 -0.002 0.000 1.203 79 Y CA -1.319 56.784 58.100 0.005 0.000 1.092 79 Y CB 0.714 39.178 38.460 0.006 0.000 1.345 79 Y HN 0.382 nan 8.280 nan 0.000 0.458 80 S N 1.278 117.041 115.700 0.105 0.000 2.488 80 S HA 0.740 5.210 4.470 -0.000 0.000 0.278 80 S C -0.134 174.523 174.600 0.095 0.000 1.259 80 S CA 0.345 58.559 58.200 0.025 0.000 1.061 80 S CB -0.561 62.667 63.200 0.047 0.000 0.910 80 S HN 1.111 nan 8.310 nan 0.000 0.491 81 A N 4.647 127.436 122.820 -0.052 0.000 2.344 81 A HA 0.873 5.193 4.320 -0.000 0.000 0.307 81 A C -0.735 176.819 177.584 -0.050 0.000 1.151 81 A CA -0.749 51.303 52.037 0.026 0.000 0.842 81 A CB 0.866 19.804 19.000 -0.104 0.000 1.350 81 A HN 0.698 nan 8.150 nan 0.000 0.459 82 E N -0.718 119.475 120.200 -0.012 0.000 2.244 82 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 82 E C -0.235 176.342 176.600 -0.039 0.000 0.914 82 E CA -0.597 55.749 56.400 -0.090 0.000 0.794 82 E CB 0.675 30.369 29.700 -0.010 0.000 1.210 82 E HN 0.556 nan 8.360 nan 0.000 0.414 83 Y N 0.862 121.170 120.300 0.013 0.000 2.241 83 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 83 Y C 2.394 178.303 175.900 0.015 0.000 1.166 83 Y CA 1.739 59.839 58.100 -0.000 0.000 1.203 83 Y CB -0.703 37.761 38.460 0.006 0.000 0.977 83 Y HN 0.453 nan 8.280 nan 0.000 0.529 84 S N -0.973 114.835 115.700 0.181 0.000 2.474 84 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 84 S C 1.436 176.106 174.600 0.116 0.000 0.997 84 S CA 1.152 59.432 58.200 0.133 0.000 0.949 84 S CB -0.284 62.979 63.200 0.104 0.000 0.766 84 S HN 0.392 nan 8.310 nan 0.000 0.517 85 D N 2.040 122.509 120.400 0.115 0.000 2.348 85 D HA 0.135 4.775 4.640 -0.000 0.000 0.216 85 D C 1.861 178.230 176.300 0.114 0.000 0.970 85 D CA 0.946 55.024 54.000 0.131 0.000 0.889 85 D CB -0.251 40.663 40.800 0.190 0.000 0.912 85 D HN 0.630 nan 8.370 nan 0.000 0.524 86 A N 1.013 123.881 122.820 0.080 0.000 2.209 86 A HA -0.141 4.179 4.320 -0.000 0.000 0.212 86 A C 2.025 179.713 177.584 0.174 0.000 1.158 86 A CA 0.678 52.732 52.037 0.027 0.000 0.742 86 A CB -0.394 18.519 19.000 -0.145 0.000 0.790 86 A HN 0.122 nan 8.150 nan 0.000 0.472 87 K N 0.913 121.415 120.400 0.169 0.000 2.071 87 K HA -0.255 4.065 4.320 -0.000 0.000 0.217 87 K C 0.511 177.229 176.600 0.196 0.000 1.054 87 K CA 2.116 58.511 56.287 0.180 0.000 0.937 87 K CB -0.196 32.378 32.500 0.124 0.000 0.719 87 K HN 0.608 nan 8.250 nan 0.000 0.454 88 D N -0.939 119.564 120.400 0.172 0.000 2.559 88 D HA 0.185 4.825 4.640 -0.000 0.000 0.234 88 D C -0.496 175.917 176.300 0.189 0.000 1.226 88 D CA -0.315 53.780 54.000 0.159 0.000 0.830 88 D CB 0.307 41.176 40.800 0.116 0.000 1.028 88 D HN 0.284 nan 8.370 nan 0.000 0.492 89 A N 0.193 123.165 122.820 0.253 0.000 2.340 89 A HA 0.251 4.571 4.320 -0.000 0.000 0.268 89 A C 0.861 178.635 177.584 0.317 0.000 1.100 89 A CA -0.413 51.761 52.037 0.227 0.000 0.803 89 A CB 0.712 19.769 19.000 0.094 0.000 1.043 89 A HN 0.063 nan 8.150 nan 0.000 0.488 90 D N -0.288 120.239 120.400 0.212 0.000 2.183 90 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 90 D C -0.119 176.334 176.300 0.256 0.000 0.962 90 D CA 1.121 55.236 54.000 0.191 0.000 0.849 90 D CB 0.241 41.108 40.800 0.111 0.000 0.978 90 D HN 0.311 nan 8.370 nan 0.000 0.488 91 L N 0.256 121.595 121.223 0.194 0.000 2.409 91 L HA 0.388 4.728 4.340 -0.000 0.000 0.262 91 L C -1.533 175.274 176.870 -0.104 0.000 0.992 91 L CA -0.793 54.118 54.840 0.118 0.000 0.817 91 L CB 2.624 44.740 42.059 0.095 0.000 1.350 91 L HN -0.356 nan 8.230 nan 0.000 0.411 92 V N 4.481 124.254 119.914 -0.235 0.000 2.419 92 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 92 V C -0.818 175.195 176.094 -0.134 0.000 1.017 92 V CA -0.642 61.428 62.300 -0.383 0.000 0.844 92 V CB 1.876 33.138 31.823 -0.935 0.000 1.011 92 V HN 0.488 nan 8.190 nan 0.000 0.429 93 V N 6.591 126.445 119.914 -0.100 0.000 2.350 93 V HA 0.477 4.597 4.120 -0.000 0.000 0.276 93 V C 0.038 176.079 176.094 -0.089 0.000 1.028 93 V CA -0.331 61.895 62.300 -0.124 0.000 0.860 93 V CB 1.486 33.128 31.823 -0.301 0.000 0.990 93 V HN 0.659 nan 8.190 nan 0.000 0.453 94 I N 5.728 126.269 120.570 -0.048 0.000 2.307 94 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 94 I C 0.700 176.788 176.117 -0.049 0.000 1.021 94 I CA -0.008 61.278 61.300 -0.023 0.000 1.224 94 I CB 1.464 39.468 38.000 0.008 0.000 1.376 94 I HN 0.749 nan 8.210 nan 0.000 0.470 111 N N 2.551 121.256 118.700 0.008 0.000 2.132 111 N HA -0.275 4.465 4.740 -0.000 0.000 0.191 111 N C 1.362 176.876 175.510 0.006 0.000 1.015 111 N CA 2.425 55.479 53.050 0.006 0.000 0.864 111 N CB -0.439 38.051 38.487 0.005 0.000 1.006 111 N HN 0.730 nan 8.380 nan 0.000 0.430 112 K N 0.352 120.757 120.400 0.009 0.000 2.001 112 K HA 0.016 4.336 4.320 -0.000 0.000 0.208 112 K C 1.494 178.100 176.600 0.010 0.000 1.048 112 K CA 1.051 57.344 56.287 0.010 0.000 0.932 112 K CB -0.039 32.469 32.500 0.013 0.000 0.715 112 K HN 0.117 nan 8.250 nan 0.000 0.437 113 N N 0.966 119.672 118.700 0.011 0.000 2.309 113 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 113 N C 1.865 177.376 175.510 0.001 0.000 1.018 113 N CA 0.796 53.852 53.050 0.009 0.000 0.876 113 N CB -0.031 38.463 38.487 0.012 0.000 0.972 113 N HN 0.215 nan 8.380 nan 0.000 0.434 114 L N 1.223 122.447 121.223 0.001 0.000 2.093 114 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 114 L C 2.251 179.113 176.870 -0.013 0.000 1.085 114 L CA 1.182 56.019 54.840 -0.005 0.000 0.755 114 L CB -0.113 41.948 42.059 0.003 0.000 0.904 114 L HN 0.068 nan 8.230 nan 0.000 0.435 115 K N -0.088 120.308 120.400 -0.007 0.000 2.103 115 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 115 K C 2.040 178.634 176.600 -0.011 0.000 1.052 115 K CA 1.091 57.373 56.287 -0.009 0.000 0.945 115 K CB -0.059 32.440 32.500 -0.002 0.000 0.722 115 K HN 0.265 nan 8.250 nan 0.000 0.443 116 I N 0.975 121.543 120.570 -0.003 0.000 2.315 116 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 116 I C 2.285 178.393 176.117 -0.015 0.000 1.117 116 I CA 0.657 61.959 61.300 0.004 0.000 1.404 116 I CB -0.135 37.876 38.000 0.019 0.000 1.071 116 I HN 0.104 nan 8.210 nan 0.000 0.419 117 L N 1.194 122.399 121.223 -0.031 0.000 2.056 117 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 117 L C 2.473 179.284 176.870 -0.098 0.000 1.078 117 L CA 1.833 56.635 54.840 -0.063 0.000 0.749 117 L CB -0.611 41.410 42.059 -0.065 0.000 0.901 117 L HN 0.075 nan 8.230 nan 0.000 0.433 118 K N -0.694 119.658 120.400 -0.080 0.000 2.103 118 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 118 K C 2.076 178.608 176.600 -0.113 0.000 1.048 118 K CA 1.598 57.830 56.287 -0.092 0.000 0.930 118 K CB -0.174 32.290 32.500 -0.061 0.000 0.716 118 K HN 0.592 nan 8.250 nan 0.000 0.444 119 S N 0.020 115.662 115.700 -0.096 0.000 2.474 119 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 119 S C 1.832 176.268 174.600 -0.274 0.000 0.997 119 S CA 0.774 58.907 58.200 -0.112 0.000 0.949 119 S CB -0.313 62.869 63.200 -0.031 0.000 0.766 119 S HN 0.302 nan 8.310 nan 0.000 0.517 120 I N 0.765 121.164 120.570 -0.285 0.000 2.522 120 I HA -0.026 4.144 4.170 -0.000 0.000 0.240 120 I C 2.382 178.235 176.117 -0.440 0.000 1.078 120 I CA 0.503 61.504 61.300 -0.498 0.000 1.422 120 I CB -0.507 37.386 38.000 -0.179 0.000 1.188 120 I HN 0.127 nan 8.210 nan 0.000 0.442 121 V N 1.381 121.148 119.914 -0.245 0.000 2.252 121 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 121 V C 2.032 178.047 176.094 -0.131 0.000 1.056 121 V CA 2.427 64.616 62.300 -0.184 0.000 1.022 121 V CB -0.914 30.746 31.823 -0.273 0.000 0.641 121 V HN 0.403 nan 8.190 nan 0.000 0.445 122 D N 0.218 120.530 120.400 -0.148 0.000 2.137 122 D HA -0.149 4.491 4.640 -0.000 0.000 0.189 122 D C -0.181 176.075 176.300 -0.073 0.000 0.998 122 D CA 2.285 56.230 54.000 -0.091 0.000 0.839 122 D CB -1.589 39.158 40.800 -0.087 0.000 0.962 122 D HN 0.417 nan 8.370 nan 0.000 0.446 123 P HA -0.109 nan 4.420 nan 0.000 0.217 123 P C 1.688 178.975 177.300 -0.021 0.000 1.150 123 P CA 1.059 64.108 63.100 -0.085 0.000 0.832 123 P CB 0.045 31.658 31.700 -0.147 0.000 0.787 124 I N -0.432 120.086 120.570 -0.087 0.000 2.179 124 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 124 I C 2.564 178.787 176.117 0.177 0.000 1.088 124 I CA 1.257 62.581 61.300 0.040 0.000 1.357 124 I CB -0.642 37.359 38.000 0.001 0.000 1.051 124 I HN -0.196 nan 8.210 nan 0.000 0.409 125 V N 0.788 120.819 119.914 0.196 0.000 2.392 125 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 125 V C 2.019 178.234 176.094 0.201 0.000 1.059 125 V CA 1.966 64.429 62.300 0.272 0.000 1.051 125 V CB -0.732 31.219 31.823 0.213 0.000 0.658 125 V HN 0.434 nan 8.190 nan 0.000 0.455 126 D N 0.505 120.980 120.400 0.125 0.000 2.144 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 126 D C 2.405 178.773 176.300 0.113 0.000 0.984 126 D CA 1.757 55.817 54.000 0.099 0.000 0.834 126 D CB -0.336 40.503 40.800 0.065 0.000 0.955 126 D HN 0.622 nan 8.370 nan 0.000 0.465 127 S N -0.271 115.509 115.700 0.134 0.000 2.420 127 S HA -0.066 4.404 4.470 -0.000 0.000 0.237 127 S C 1.823 176.511 174.600 0.145 0.000 1.023 127 S CA 1.671 59.953 58.200 0.137 0.000 0.991 127 S CB -0.181 63.111 63.200 0.153 0.000 0.792 127 S HN 0.402 nan 8.310 nan 0.000 0.488 128 G N -0.080 108.826 108.800 0.177 0.000 2.175 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.182 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.182 128 G C -0.157 174.858 174.900 0.192 0.000 1.003 128 G CA -0.210 44.980 45.100 0.150 0.000 0.666 128 G HN 0.662 nan 8.290 nan 0.000 0.506 129 F N 3.162 123.180 119.950 0.114 0.000 2.590 129 F HA 0.432 4.959 4.527 0.000 0.000 0.389 129 F C 0.670 176.625 175.800 0.259 0.000 1.049 129 F CA -0.130 57.941 58.000 0.119 0.000 1.199 129 F CB 0.600 39.623 39.000 0.039 0.000 1.058 129 F HN 0.237 nan 8.300 nan 0.000 0.556 130 N N 4.721 123.088 118.700 -0.555 0.000 2.672 130 N HA 0.260 5.000 4.740 -0.000 0.000 0.295 130 N C -0.163 174.966 175.510 -0.636 0.000 1.924 130 N CA -0.043 52.666 53.050 -0.568 0.000 0.851 130 N CB 0.248 38.523 38.487 -0.354 0.000 1.281 130 N HN 0.709 nan 8.380 nan 0.000 0.494 131 G N 0.433 108.504 108.800 -1.215 0.000 3.310 131 G HA2 0.599 4.559 3.960 -0.000 0.000 0.176 131 G HA3 0.599 4.559 3.960 -0.000 0.000 0.176 131 G C -0.571 174.263 174.900 -0.109 0.000 1.307 131 G CA -0.563 44.279 45.100 -0.430 0.000 0.935 131 G HN 0.211 nan 8.290 nan 0.000 0.628 132 I N 0.087 120.770 120.570 0.189 0.000 2.474 132 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 132 I C -1.270 174.997 176.117 0.251 0.000 1.005 132 I CA -0.488 60.959 61.300 0.245 0.000 1.113 132 I CB 2.369 40.480 38.000 0.185 0.000 1.289 132 I HN 0.107 nan 8.210 nan 0.000 0.436 133 F N 5.976 126.085 119.950 0.264 0.000 2.408 133 F HA 0.465 4.992 4.527 -0.000 0.000 0.344 133 F C -0.265 175.572 175.800 0.062 0.000 1.112 133 F CA -0.537 57.537 58.000 0.124 0.000 1.096 133 F CB 1.502 40.513 39.000 0.018 0.000 1.129 133 F HN 0.162 nan 8.300 nan 0.000 0.486 134 L N 5.526 126.867 121.223 0.197 0.000 2.372 134 L HA 0.617 4.957 4.340 -0.000 0.000 0.273 134 L C -1.401 175.491 176.870 0.035 0.000 0.989 134 L CA -0.581 54.311 54.840 0.086 0.000 0.841 134 L CB 1.248 43.322 42.059 0.025 0.000 1.225 134 L HN 0.289 nan 8.230 nan 0.000 0.414 135 V N 5.294 125.217 119.914 0.015 0.000 2.394 135 V HA 0.697 4.817 4.120 -0.000 0.000 0.282 135 V C 0.847 176.913 176.094 -0.048 0.000 1.031 135 V CA 0.349 62.634 62.300 -0.026 0.000 0.881 135 V CB 0.954 32.744 31.823 -0.056 0.000 0.982 135 V HN 0.930 nan 8.190 nan 0.000 0.451 136 A N 3.695 126.479 122.820 -0.060 0.000 2.390 136 A HA 0.713 5.033 4.320 -0.000 0.000 0.225 136 A C 1.155 178.712 177.584 -0.046 0.000 1.232 136 A CA 0.548 52.544 52.037 -0.068 0.000 0.964 136 A CB 0.171 19.113 19.000 -0.097 0.000 1.064 136 A HN 0.980 nan 8.150 nan 0.000 0.525 137 A N 0.665 123.467 122.820 -0.031 0.000 2.466 137 A HA 0.415 4.735 4.320 -0.000 0.000 0.238 137 A C 0.021 177.610 177.584 0.009 0.000 1.074 137 A CA -0.053 51.979 52.037 -0.009 0.000 0.774 137 A CB -0.194 18.802 19.000 -0.007 0.000 1.015 137 A HN 0.618 nan 8.150 nan 0.000 0.498 138 N N 1.191 119.909 118.700 0.030 0.000 2.473 138 N HA 0.428 5.168 4.740 -0.000 0.000 0.291 138 N C -2.823 172.712 175.510 0.043 0.000 1.083 138 N CA -1.311 51.774 53.050 0.058 0.000 0.951 138 N CB 1.085 39.623 38.487 0.086 0.000 1.164 138 N HN 0.390 nan 8.380 nan 0.000 0.480 139 P HA -0.004 nan 4.420 nan 0.000 0.276 139 P C 0.790 178.128 177.300 0.064 0.000 1.243 139 P CA -0.202 62.940 63.100 0.070 0.000 0.768 139 P CB 1.266 32.997 31.700 0.051 0.000 0.856 140 V N 3.703 123.668 119.914 0.085 0.000 2.233 140 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 140 V C 1.521 177.640 176.094 0.042 0.000 1.050 140 V CA 2.199 64.523 62.300 0.041 0.000 1.010 140 V CB -0.634 31.195 31.823 0.010 0.000 0.637 140 V HN 0.541 nan 8.190 nan 0.000 0.444 141 D N -0.220 120.230 120.400 0.082 0.000 2.116 141 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 141 D C 2.103 178.468 176.300 0.108 0.000 0.998 141 D CA 2.232 56.295 54.000 0.106 0.000 0.836 141 D CB -0.171 40.699 40.800 0.118 0.000 0.951 141 D HN 0.522 nan 8.370 nan 0.000 0.449 142 I N 0.821 121.439 120.570 0.081 0.000 2.179 142 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 142 I C 2.513 178.681 176.117 0.084 0.000 1.088 142 I CA 0.731 62.079 61.300 0.080 0.000 1.357 142 I CB -0.183 37.842 38.000 0.042 0.000 1.051 142 I HN -0.040 nan 8.210 nan 0.000 0.409 143 L N 0.030 121.275 121.223 0.036 0.000 2.275 143 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 143 L C 2.488 179.327 176.870 -0.053 0.000 1.119 143 L CA 1.069 55.910 54.840 0.000 0.000 0.790 143 L CB -0.724 41.325 42.059 -0.015 0.000 0.919 143 L HN 0.289 nan 8.230 nan 0.000 0.443 144 T N -1.469 113.031 114.554 -0.089 0.000 2.812 144 T HA -0.221 4.129 4.350 -0.000 0.000 0.264 144 T C 1.685 176.144 174.700 -0.401 0.000 1.042 144 T CA 1.140 63.068 62.100 -0.287 0.000 1.140 144 T CB -0.312 68.337 68.868 -0.365 0.000 0.870 144 T HN 0.281 nan 8.240 nan 0.000 0.445 145 Y N 2.168 122.310 120.300 -0.264 0.000 2.181 145 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 145 Y C 2.530 178.538 175.900 0.181 0.000 1.146 145 Y CA 0.898 59.066 58.100 0.113 0.000 1.164 145 Y CB -0.707 37.945 38.460 0.321 0.000 0.982 145 Y HN 0.178 nan 8.280 nan 0.000 0.515 146 A N -0.779 122.212 122.820 0.285 0.000 1.902 146 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 146 A C 2.236 179.790 177.584 -0.050 0.000 1.181 146 A CA 2.319 54.443 52.037 0.145 0.000 0.623 146 A CB -1.349 17.698 19.000 0.078 0.000 0.818 146 A HN 0.498 nan 8.150 nan 0.000 0.443 147 T N -1.537 112.931 114.554 -0.143 0.000 2.720 147 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 147 T C 1.479 175.978 174.700 -0.336 0.000 1.037 147 T CA 1.585 63.483 62.100 -0.336 0.000 1.144 147 T CB -0.365 68.244 68.868 -0.432 0.000 0.864 147 T HN 0.769 nan 8.240 nan 0.000 0.444 148 W N 2.255 123.341 121.300 -0.358 0.000 2.355 148 W HA -0.073 4.587 4.660 -0.000 0.000 0.309 148 W C 2.327 178.732 176.519 -0.191 0.000 1.206 148 W CA 1.121 58.321 57.345 -0.243 0.000 1.284 148 W CB -0.288 29.072 29.460 -0.167 0.000 1.145 148 W HN 0.107 nan 8.180 nan 0.000 0.502 149 K N -0.122 120.016 120.400 -0.438 0.000 2.103 149 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 149 K C 2.107 178.483 176.600 -0.374 0.000 1.052 149 K CA 1.649 57.583 56.287 -0.588 0.000 0.945 149 K CB -0.446 31.911 32.500 -0.238 0.000 0.722 149 K HN 0.243 nan 8.250 nan 0.000 0.443 150 L N 0.621 121.689 121.223 -0.259 0.000 2.291 150 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 150 L C 2.293 179.033 176.870 -0.215 0.000 1.120 150 L CA 1.098 55.814 54.840 -0.206 0.000 0.799 150 L CB -0.233 41.717 42.059 -0.182 0.000 0.925 150 L HN 0.283 nan 8.230 nan 0.000 0.446 151 S N -1.120 114.409 115.700 -0.284 0.000 2.470 151 S HA 0.132 4.602 4.470 -0.000 0.000 0.222 151 S C 1.667 176.295 174.600 0.048 0.000 1.024 151 S CA 0.451 58.542 58.200 -0.181 0.000 0.931 151 S CB 0.403 63.316 63.200 -0.479 0.000 0.791 151 S HN 0.437 nan 8.310 nan 0.000 0.513 152 G N 0.741 109.463 108.800 -0.131 0.000 2.143 152 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 152 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 152 G C -0.135 174.820 174.900 0.092 0.000 0.991 152 G CA 0.195 45.227 45.100 -0.114 0.000 0.689 152 G HN 0.433 nan 8.290 nan 0.000 0.522 153 F N 0.829 120.724 119.950 -0.092 0.000 2.380 153 F HA 0.523 5.050 4.527 0.000 0.000 0.325 153 F C -1.375 174.545 175.800 0.200 0.000 1.136 153 F CA -2.433 55.617 58.000 0.084 0.000 1.171 153 F CB 0.483 39.618 39.000 0.226 0.000 1.230 153 F HN -0.151 nan 8.300 nan 0.000 0.554 154 P HA 0.073 nan 4.420 nan 0.000 0.268 154 P C 0.085 177.592 177.300 0.345 0.000 1.205 154 P CA 0.072 63.322 63.100 0.249 0.000 0.771 154 P CB 0.543 32.298 31.700 0.091 0.000 0.858 155 K N 2.245 122.754 120.400 0.182 0.000 2.160 155 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 155 K C 1.510 178.136 176.600 0.044 0.000 1.047 155 K CA 1.697 57.889 56.287 -0.159 0.000 0.930 155 K CB -0.438 31.703 32.500 -0.598 0.000 0.720 155 K HN 0.556 nan 8.250 nan 0.000 0.450 156 N N 0.937 119.680 118.700 0.070 0.000 2.457 156 N HA -0.145 4.595 4.740 -0.000 0.000 0.180 156 N C 1.150 176.757 175.510 0.161 0.000 1.050 156 N CA 0.825 53.932 53.050 0.096 0.000 0.906 156 N CB 0.028 38.549 38.487 0.057 0.000 0.968 156 N HN 0.181 nan 8.380 nan 0.000 0.445 157 R N 0.094 120.732 120.500 0.230 0.000 2.334 157 R HA 0.274 4.614 4.340 -0.000 0.000 0.216 157 R C -0.424 176.117 176.300 0.401 0.000 0.905 157 R CA -0.036 56.243 56.100 0.298 0.000 1.064 157 R CB 0.824 31.318 30.300 0.322 0.000 1.046 157 R HN 0.016 nan 8.270 nan 0.000 0.508 158 V N 1.826 121.962 119.914 0.369 0.000 2.350 158 V HA 0.301 4.421 4.120 -0.000 0.000 0.285 158 V C -0.262 175.967 176.094 0.225 0.000 1.014 158 V CA -0.599 61.890 62.300 0.315 0.000 0.831 158 V CB 1.888 33.878 31.823 0.277 0.000 1.000 158 V HN -0.186 nan 8.190 nan 0.000 0.433 159 V N 3.340 123.358 119.914 0.173 0.000 2.960 159 V HA 0.937 5.057 4.120 -0.000 0.000 0.315 159 V C 0.498 176.627 176.094 0.058 0.000 1.087 159 V CA -0.491 61.893 62.300 0.141 0.000 0.982 159 V CB 2.222 34.129 31.823 0.140 0.000 1.039 159 V HN 0.878 nan 8.190 nan 0.000 0.437 160 G N 0.031 108.867 108.800 0.060 0.000 2.524 160 G HA2 0.503 4.463 3.960 -0.000 0.000 0.310 160 G HA3 0.503 4.463 3.960 -0.000 0.000 0.310 160 G C 0.606 175.518 174.900 0.021 0.000 1.279 160 G CA 0.239 45.348 45.100 0.016 0.000 0.974 160 G HN 0.856 nan 8.290 nan 0.000 0.484 161 S N 0.614 116.303 115.700 -0.017 0.000 2.423 161 S HA 0.171 4.641 4.470 -0.000 0.000 0.231 161 S C 2.107 176.684 174.600 -0.040 0.000 1.014 161 S CA 1.113 59.294 58.200 -0.033 0.000 0.965 161 S CB -0.704 62.453 63.200 -0.072 0.000 0.785 161 S HN 2.235 nan 8.310 nan 0.000 0.495 162 G N 2.121 110.898 108.800 -0.039 0.000 2.684 162 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.332 162 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.332 162 G C 0.834 175.696 174.900 -0.063 0.000 1.306 162 G CA 1.862 46.952 45.100 -0.016 0.000 1.002 162 G HN 1.270 nan 8.290 nan 0.000 0.545 163 T N -1.326 113.232 114.554 0.008 0.000 3.235 163 T HA 0.431 4.781 4.350 -0.000 0.000 0.251 163 T C 2.236 176.957 174.700 0.036 0.000 1.060 163 T CA 1.271 63.393 62.100 0.038 0.000 0.949 163 T CB 0.016 68.906 68.868 0.036 0.000 1.020 163 T HN 1.434 nan 8.240 nan 0.000 0.564 164 S N 1.973 117.682 115.700 0.015 0.000 2.359 164 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 164 S C 1.834 176.450 174.600 0.026 0.000 1.035 164 S CA 1.026 59.247 58.200 0.035 0.000 1.018 164 S CB -0.793 62.422 63.200 0.025 0.000 0.876 164 S HN 0.404 nan 8.310 nan 0.000 0.448 165 L N 2.536 123.756 121.223 -0.005 0.000 2.056 165 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 165 L C 1.855 178.748 176.870 0.039 0.000 1.078 165 L CA 2.053 56.897 54.840 0.007 0.000 0.749 165 L CB -1.031 41.016 42.059 -0.021 0.000 0.901 165 L HN 0.172 nan 8.230 nan 0.000 0.433 166 D N -0.882 119.554 120.400 0.059 0.000 2.123 166 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 166 D C 1.931 178.295 176.300 0.107 0.000 0.992 166 D CA 1.991 56.045 54.000 0.090 0.000 0.833 166 D CB -0.140 40.732 40.800 0.121 0.000 0.954 166 D HN 0.419 nan 8.370 nan 0.000 0.455 167 T N 1.075 115.692 114.554 0.104 0.000 2.708 167 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 167 T C 2.093 176.839 174.700 0.077 0.000 1.037 167 T CA 1.530 63.705 62.100 0.126 0.000 1.146 167 T CB -0.277 68.650 68.868 0.097 0.000 0.865 167 T HN 0.207 nan 8.240 nan 0.000 0.435 168 A N 2.262 125.105 122.820 0.039 0.000 1.883 168 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 168 A C 2.383 179.980 177.584 0.021 0.000 1.186 168 A CA 1.562 53.603 52.037 0.005 0.000 0.624 168 A CB -0.524 18.481 19.000 0.007 0.000 0.822 168 A HN 0.445 nan 8.150 nan 0.000 0.444 169 R N -1.881 118.652 120.500 0.055 0.000 2.083 169 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 169 R C 2.040 178.418 176.300 0.130 0.000 1.137 169 R CA 1.505 57.644 56.100 0.065 0.000 0.951 169 R CB -0.768 29.567 30.300 0.057 0.000 0.851 169 R HN 0.544 nan 8.270 nan 0.000 0.434 170 F N 2.466 122.387 119.950 -0.049 0.000 2.069 170 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 170 F C 2.286 178.024 175.800 -0.104 0.000 1.113 170 F CA 1.448 59.407 58.000 -0.069 0.000 1.214 170 F CB -0.399 38.543 39.000 -0.096 0.000 0.978 170 F HN -0.143 nan 8.300 nan 0.000 0.474 171 R N -0.473 119.946 120.500 -0.134 0.000 2.096 171 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 171 R C 2.163 178.344 176.300 -0.199 0.000 1.127 171 R CA 1.542 57.465 56.100 -0.296 0.000 0.968 171 R CB -0.602 29.538 30.300 -0.267 0.000 0.861 171 R HN 0.303 nan 8.270 nan 0.000 0.440 172 Q N 0.651 120.391 119.800 -0.099 0.000 2.079 172 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 172 Q C 2.092 178.059 176.000 -0.055 0.000 0.974 172 Q CA 1.879 57.637 55.803 -0.075 0.000 0.840 172 Q CB -0.279 28.435 28.738 -0.039 0.000 0.898 172 Q HN 0.149 nan 8.270 nan 0.000 0.430 173 S N -0.652 115.044 115.700 -0.007 0.000 2.359 173 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 173 S C 1.860 176.454 174.600 -0.010 0.000 1.035 173 S CA 1.480 59.700 58.200 0.034 0.000 1.018 173 S CB -0.392 62.892 63.200 0.140 0.000 0.876 173 S HN 0.507 nan 8.310 nan 0.000 0.448 174 I N 1.594 122.113 120.570 -0.084 0.000 2.226 174 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 174 I C 2.832 178.841 176.117 -0.180 0.000 1.100 174 I CA 1.088 62.296 61.300 -0.154 0.000 1.374 174 I CB -0.638 37.169 38.000 -0.322 0.000 1.057 174 I HN 0.398 nan 8.210 nan 0.000 0.413 175 A N 0.750 123.459 122.820 -0.185 0.000 1.917 175 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 175 A C 2.202 179.719 177.584 -0.112 0.000 1.182 175 A CA 1.981 53.917 52.037 -0.168 0.000 0.633 175 A CB -0.644 18.267 19.000 -0.149 0.000 0.819 175 A HN 0.502 nan 8.150 nan 0.000 0.448 176 E N -0.951 119.204 120.200 -0.076 0.000 2.072 176 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 176 E C 2.085 178.664 176.600 -0.036 0.000 0.985 176 E CA 1.214 57.587 56.400 -0.045 0.000 0.801 176 E CB -0.327 29.358 29.700 -0.025 0.000 0.750 176 E HN 0.760 nan 8.360 nan 0.000 0.452 177 M N 0.912 120.490 119.600 -0.035 0.000 2.108 177 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 177 M C 1.798 178.079 176.300 -0.032 0.000 1.066 177 M CA 1.506 56.795 55.300 -0.017 0.000 1.107 177 M CB 0.200 32.799 32.600 -0.002 0.000 1.356 177 M HN -0.027 nan 8.290 nan 0.000 0.406 178 V N 0.513 120.374 119.914 -0.089 0.000 3.650 178 V HA 0.023 4.143 4.120 -0.000 0.000 0.271 178 V C 0.396 176.463 176.094 -0.046 0.000 1.281 178 V CA 0.526 62.776 62.300 -0.085 0.000 1.120 178 V CB -0.875 30.771 31.823 -0.294 0.000 0.856 178 V HN 0.789 nan 8.190 nan 0.000 0.443 179 N N 0.612 119.279 118.700 -0.055 0.000 2.726 179 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 179 N C -0.950 174.538 175.510 -0.036 0.000 1.059 179 N CA 0.624 53.653 53.050 -0.035 0.000 0.701 179 N CB -0.813 37.668 38.487 -0.010 0.000 0.899 179 N HN 0.259 nan 8.380 nan 0.000 0.548 180 V N 0.478 120.347 119.914 -0.075 0.000 2.841 180 V HA 0.302 4.422 4.120 -0.000 0.000 0.310 180 V C 0.059 176.096 176.094 -0.095 0.000 1.090 180 V CA -1.055 61.201 62.300 -0.074 0.000 0.930 180 V CB 1.838 33.596 31.823 -0.108 0.000 1.014 180 V HN 0.359 nan 8.190 nan 0.000 0.425 181 D N 2.945 123.302 120.400 -0.072 0.000 2.586 181 D HA 0.063 4.703 4.640 -0.000 0.000 0.234 181 D C 1.203 177.428 176.300 -0.126 0.000 1.132 181 D CA 0.808 54.760 54.000 -0.080 0.000 0.860 181 D CB 1.699 42.465 40.800 -0.056 0.000 1.159 181 D HN 0.746 nan 8.370 nan 0.000 0.490 182 A N 4.828 127.567 122.820 -0.134 0.000 2.131 182 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 182 A C 1.974 179.424 177.584 -0.223 0.000 1.158 182 A CA 1.159 53.086 52.037 -0.184 0.000 0.665 182 A CB -0.191 18.721 19.000 -0.147 0.000 0.795 182 A HN 0.666 nan 8.150 nan 0.000 0.460 183 R N -0.467 119.936 120.500 -0.161 0.000 2.307 183 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 183 R C 1.449 177.643 176.300 -0.177 0.000 1.000 183 R CA 0.931 56.944 56.100 -0.145 0.000 1.023 183 R CB -0.012 30.250 30.300 -0.062 0.000 0.908 183 R HN 0.371 nan 8.270 nan 0.000 0.473 184 S N -0.439 115.135 115.700 -0.210 0.000 2.540 184 S HA 0.159 4.629 4.470 -0.000 0.000 0.218 184 S C 0.184 174.535 174.600 -0.414 0.000 0.977 184 S CA -0.189 57.926 58.200 -0.143 0.000 0.918 184 S CB 0.772 63.942 63.200 -0.050 0.000 0.806 184 S HN -0.082 nan 8.310 nan 0.000 0.496 185 V N 3.823 123.359 119.914 -0.629 0.000 2.394 185 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 185 V C -0.582 174.947 176.094 -0.942 0.000 1.031 185 V CA -0.631 61.285 62.300 -0.640 0.000 0.881 185 V CB 0.945 32.499 31.823 -0.448 0.000 0.982 185 V HN 0.397 nan 8.190 nan 0.000 0.451 186 H N 4.038 122.962 119.070 -0.243 0.000 2.762 186 H HA 0.784 5.340 4.556 0.000 0.000 0.310 186 H C -0.211 174.905 175.328 -0.354 0.000 1.004 186 H CA -0.258 55.618 56.048 -0.286 0.000 1.267 186 H CB 1.877 31.523 29.762 -0.194 0.000 1.437 186 H HN 0.770 nan 8.280 nan 0.000 0.498 187 A N 3.551 126.110 122.820 -0.435 0.000 2.547 187 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 187 A C -1.808 175.576 177.584 -0.335 0.000 1.056 187 A CA -0.661 51.124 52.037 -0.420 0.000 0.688 187 A CB 1.512 20.060 19.000 -0.754 0.000 1.282 187 A HN 0.524 nan 8.150 nan 0.000 0.400 188 Y N 0.946 121.255 120.300 0.015 0.000 2.602 188 Y HA 0.738 5.287 4.550 -0.000 0.000 0.330 188 Y C 0.195 176.093 175.900 -0.003 0.000 1.114 188 Y CA -1.072 57.036 58.100 0.014 0.000 1.182 188 Y CB 1.720 40.147 38.460 -0.055 0.000 1.305 188 Y HN 0.423 nan 8.280 nan 0.000 0.502 189 I N 2.604 123.227 120.570 0.088 0.000 2.500 189 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 189 I C -0.656 175.294 176.117 -0.279 0.000 1.063 189 I CA -0.682 60.515 61.300 -0.172 0.000 1.062 189 I CB 1.258 39.224 38.000 -0.056 0.000 1.223 189 I HN 0.682 nan 8.210 nan 0.000 0.435 190 M N 2.702 121.888 119.600 -0.691 0.000 2.821 190 M HA 0.801 5.281 4.480 -0.000 0.000 0.294 190 M C 0.730 176.709 176.300 -0.536 0.000 1.195 190 M CA -0.383 54.526 55.300 -0.652 0.000 0.784 190 M CB 2.235 34.386 32.600 -0.750 0.000 1.755 190 M HN 0.741 nan 8.290 nan 0.000 0.477 191 G N 0.827 109.485 108.800 -0.237 0.000 2.568 191 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.222 191 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.222 191 G C -0.808 174.095 174.900 0.005 0.000 1.321 191 G CA -0.465 44.639 45.100 0.007 0.000 0.893 191 G HN 0.835 nan 8.290 nan 0.000 0.569 192 E N 0.267 120.496 120.200 0.048 0.000 2.259 192 E HA 0.348 4.698 4.350 -0.000 0.000 0.281 192 E C 0.385 177.025 176.600 0.066 0.000 1.037 192 E CA -0.427 56.007 56.400 0.057 0.000 0.854 192 E CB 0.321 30.046 29.700 0.043 0.000 1.051 192 E HN 0.674 nan 8.360 nan 0.000 0.409 193 H N 3.738 122.815 119.070 0.011 0.000 3.070 193 H HA 0.266 4.822 4.556 -0.000 0.000 0.313 193 H C 0.347 175.685 175.328 0.017 0.000 0.997 193 H CA 1.820 57.874 56.048 0.010 0.000 1.438 193 H CB 0.236 30.005 29.762 0.010 0.000 1.455 193 H HN 0.772 nan 8.280 nan 0.000 0.575 194 G N 3.862 112.315 108.800 -0.579 0.000 2.297 194 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.209 194 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.209 194 G C 0.548 175.343 174.900 -0.174 0.000 1.267 194 G CA 0.116 44.955 45.100 -0.435 0.000 1.127 194 G HN 0.674 nan 8.290 nan 0.000 0.498 195 D N 0.002 120.334 120.400 -0.113 0.000 2.191 195 D HA -0.153 4.487 4.640 -0.000 0.000 0.190 195 D C 2.215 178.523 176.300 0.013 0.000 1.007 195 D CA 3.299 57.269 54.000 -0.050 0.000 0.865 195 D CB -0.198 40.578 40.800 -0.041 0.000 0.929 195 D HN 1.080 nan 8.370 nan 0.000 0.447 196 T N -1.523 113.046 114.554 0.025 0.000 3.240 196 T HA 0.191 4.541 4.350 -0.000 0.000 0.248 196 T C -0.029 174.760 174.700 0.149 0.000 0.929 196 T CA -0.665 61.483 62.100 0.079 0.000 0.939 196 T CB -0.502 68.396 68.868 0.049 0.000 1.114 196 T HN 0.345 nan 8.240 nan 0.000 0.558 197 E N 1.366 121.664 120.200 0.164 0.000 2.248 197 E HA 0.624 4.974 4.350 -0.000 0.000 0.272 197 E C -0.720 176.047 176.600 0.278 0.000 1.008 197 E CA -1.214 55.286 56.400 0.167 0.000 0.856 197 E CB 1.065 30.813 29.700 0.080 0.000 1.120 197 E HN 0.461 nan 8.360 nan 0.000 0.397 198 F N -1.362 118.547 119.950 -0.068 0.000 2.599 198 F HA 0.652 5.179 4.527 -0.000 0.000 0.311 198 F C -2.994 172.530 175.800 -0.459 0.000 1.076 198 F CA -3.361 54.423 58.000 -0.360 0.000 0.937 198 F CB 1.383 40.248 39.000 -0.225 0.000 1.282 198 F HN 0.216 nan 8.300 nan 0.000 0.460 199 P HA 0.259 nan 4.420 nan 0.000 0.286 199 P C -0.781 176.355 177.300 -0.273 0.000 1.261 199 P CA -0.418 62.250 63.100 -0.720 0.000 0.821 199 P CB 2.328 33.270 31.700 -1.262 0.000 1.013 200 V N 3.756 123.592 119.914 -0.129 0.000 2.154 200 V HA 0.088 4.208 4.120 -0.000 0.000 0.265 200 V C 1.147 177.352 176.094 0.185 0.000 1.293 200 V CA -0.180 62.197 62.300 0.128 0.000 1.205 200 V CB -1.154 30.770 31.823 0.170 0.000 1.306 200 V HN 0.643 nan 8.190 nan 0.000 0.479 201 W N 1.717 123.144 121.300 0.211 0.000 2.350 201 W HA -0.254 4.406 4.660 -0.000 0.000 0.289 201 W C 2.738 179.349 176.519 0.153 0.000 1.215 201 W CA 1.510 58.963 57.345 0.180 0.000 1.236 201 W CB -0.284 29.244 29.460 0.113 0.000 1.130 201 W HN 0.657 nan 8.180 nan 0.000 0.541 202 S N -0.304 115.631 115.700 0.391 0.000 2.365 202 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 202 S C 1.177 175.858 174.600 0.134 0.000 1.039 202 S CA 1.905 60.256 58.200 0.252 0.000 1.033 202 S CB -0.839 62.535 63.200 0.289 0.000 0.887 202 S HN 0.420 nan 8.310 nan 0.000 0.447 203 H N 1.435 120.616 119.070 0.186 0.000 2.586 203 H HA 0.674 5.230 4.556 -0.000 0.000 0.273 203 H C 0.765 176.171 175.328 0.129 0.000 0.997 203 H CA -0.053 56.091 56.048 0.159 0.000 1.177 203 H CB -0.107 29.762 29.762 0.180 0.000 1.471 203 H HN 0.624 nan 8.280 nan 0.000 0.538 204 A N 1.574 124.524 122.820 0.217 0.000 2.477 204 A HA 0.396 4.716 4.320 -0.000 0.000 0.246 204 A C 0.305 177.940 177.584 0.085 0.000 1.078 204 A CA -0.038 52.045 52.037 0.077 0.000 0.770 204 A CB -0.244 18.759 19.000 0.004 0.000 1.011 204 A HN 0.738 nan 8.150 nan 0.000 0.494 205 N N -0.316 118.398 118.700 0.024 0.000 2.823 205 N HA 0.593 5.333 4.740 -0.000 0.000 0.251 205 N C -1.522 173.988 175.510 -0.001 0.000 1.392 205 N CA -0.781 52.303 53.050 0.057 0.000 0.864 205 N CB 1.024 39.577 38.487 0.109 0.000 1.481 205 N HN 0.347 nan 8.380 nan 0.000 0.508 206 I N 0.491 121.064 120.570 0.005 0.000 2.420 206 I HA 0.508 4.678 4.170 -0.000 0.000 0.282 206 I C 0.760 176.945 176.117 0.114 0.000 1.019 206 I CA -0.713 60.531 61.300 -0.094 0.000 1.130 206 I CB 1.395 39.075 38.000 -0.534 0.000 1.262 206 I HN 1.031 nan 8.210 nan 0.000 0.454 207 G N 4.224 113.126 108.800 0.170 0.000 2.273 207 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.280 207 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.280 207 G C 0.990 175.975 174.900 0.142 0.000 1.047 207 G CA 0.588 45.793 45.100 0.176 0.000 0.869 207 G HN 1.404 nan 8.290 nan 0.000 0.502 208 G N -2.906 105.968 108.800 0.122 0.000 2.299 208 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.237 208 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.237 208 G C 0.619 175.590 174.900 0.119 0.000 1.027 208 G CA 0.345 45.492 45.100 0.079 0.000 0.619 208 G HN 1.637 nan 8.290 nan 0.000 0.513 209 V N 2.891 122.917 119.914 0.188 0.000 2.479 209 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 209 V C 1.318 177.556 176.094 0.240 0.000 1.031 209 V CA 0.672 63.117 62.300 0.241 0.000 1.038 209 V CB 1.086 33.155 31.823 0.410 0.000 0.981 209 V HN 0.380 nan 8.190 nan 0.000 0.478 210 T N 6.164 120.828 114.554 0.184 0.000 2.903 210 T HA 0.108 4.458 4.350 -0.000 0.000 0.314 210 T C 1.520 176.360 174.700 0.234 0.000 1.078 210 T CA -0.394 61.806 62.100 0.166 0.000 1.114 210 T CB 0.364 69.299 68.868 0.111 0.000 0.987 210 T HN 0.402 nan 8.240 nan 0.000 0.548 211 I N 2.218 122.919 120.570 0.219 0.000 2.208 211 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 211 I C 2.677 178.939 176.117 0.241 0.000 1.097 211 I CA 1.563 63.017 61.300 0.257 0.000 1.363 211 I CB -1.790 36.413 38.000 0.338 0.000 1.051 211 I HN 0.763 nan 8.210 nan 0.000 0.413 212 A N 0.925 123.847 122.820 0.169 0.000 1.865 212 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 212 A C 2.222 179.876 177.584 0.116 0.000 1.191 212 A CA 1.938 54.038 52.037 0.106 0.000 0.623 212 A CB -0.781 18.260 19.000 0.069 0.000 0.826 212 A HN 0.542 nan 8.150 nan 0.000 0.444 213 E N -1.437 118.839 120.200 0.126 0.000 2.085 213 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 213 E C 1.934 178.600 176.600 0.111 0.000 0.994 213 E CA 1.137 57.592 56.400 0.091 0.000 0.801 213 E CB -0.301 29.452 29.700 0.089 0.000 0.743 213 E HN 0.864 nan 8.360 nan 0.000 0.453 214 W N 1.487 122.821 121.300 0.057 0.000 2.355 214 W HA -0.144 4.516 4.660 0.000 0.000 0.309 214 W C 2.138 178.726 176.519 0.115 0.000 1.206 214 W CA 1.085 58.498 57.345 0.113 0.000 1.284 214 W CB -0.408 29.131 29.460 0.133 0.000 1.145 214 W HN -0.041 nan 8.180 nan 0.000 0.502 215 V N 1.933 122.056 119.914 0.349 0.000 2.913 215 V HA -0.235 3.885 4.120 -0.000 0.000 0.260 215 V C 2.402 178.541 176.094 0.075 0.000 1.098 215 V CA 2.248 64.680 62.300 0.220 0.000 1.121 215 V CB -0.641 31.260 31.823 0.131 0.000 0.714 215 V HN 0.136 nan 8.190 nan 0.000 0.487 216 K N -0.151 120.260 120.400 0.017 0.000 2.137 216 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 216 K C 1.959 178.472 176.600 -0.145 0.000 1.052 216 K CA 1.151 57.409 56.287 -0.049 0.000 0.961 216 K CB -0.158 32.317 32.500 -0.042 0.000 0.741 216 K HN 0.475 nan 8.250 nan 0.000 0.452 217 A N 0.491 123.142 122.820 -0.280 0.000 2.123 217 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 217 A C 0.221 177.338 177.584 -0.778 0.000 1.152 217 A CA 0.552 52.258 52.037 -0.551 0.000 0.728 217 A CB -0.092 18.452 19.000 -0.760 0.000 0.814 217 A HN 0.354 nan 8.150 nan 0.000 0.464 218 H N -0.667 118.312 119.070 -0.152 0.000 2.380 218 H HA 0.183 4.739 4.556 0.000 0.000 0.231 218 H C -2.178 173.153 175.328 0.005 0.000 1.415 218 H CA -1.524 54.481 56.048 -0.072 0.000 1.433 218 H CB 0.431 30.163 29.762 -0.049 0.000 1.544 218 H HN 0.315 nan 8.280 nan 0.000 0.503 219 P HA -0.161 nan 4.420 nan 0.000 0.226 219 P C 0.584 177.919 177.300 0.059 0.000 1.146 219 P CA 0.935 64.059 63.100 0.040 0.000 0.773 219 P CB 0.434 32.136 31.700 0.004 0.000 0.772 220 E N 0.023 120.272 120.200 0.082 0.000 2.333 220 E HA -0.037 4.313 4.350 -0.000 0.000 0.198 220 E C 0.920 177.565 176.600 0.076 0.000 1.007 220 E CA 0.456 56.899 56.400 0.071 0.000 0.845 220 E CB -0.680 29.067 29.700 0.078 0.000 0.766 220 E HN 0.407 nan 8.360 nan 0.000 0.507 221 I N 2.250 122.883 120.570 0.104 0.000 2.301 221 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 221 I C 0.276 176.427 176.117 0.056 0.000 1.046 221 I CA -0.620 60.738 61.300 0.097 0.000 1.282 221 I CB 0.582 38.676 38.000 0.156 0.000 1.409 221 I HN -0.155 nan 8.210 nan 0.000 0.484 222 K N 5.763 126.183 120.400 0.033 0.000 2.118 222 K HA 0.209 4.529 4.320 -0.000 0.000 0.267 222 K C 0.955 177.543 176.600 -0.020 0.000 0.991 222 K CA -0.523 55.769 56.287 0.008 0.000 0.916 222 K CB 1.273 33.779 32.500 0.011 0.000 1.041 222 K HN 0.411 nan 8.250 nan 0.000 0.455 223 E N 1.119 121.290 120.200 -0.048 0.000 2.160 223 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 223 E C 1.170 177.732 176.600 -0.064 0.000 0.991 223 E CA 1.111 57.450 56.400 -0.100 0.000 0.810 223 E CB 0.144 29.782 29.700 -0.104 0.000 0.742 223 E HN 0.546 nan 8.360 nan 0.000 0.466 224 D N 1.202 121.588 120.400 -0.024 0.000 2.106 224 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 224 D C 1.898 178.211 176.300 0.022 0.000 0.997 224 D CA 1.542 55.544 54.000 0.003 0.000 0.834 224 D CB 0.027 40.833 40.800 0.009 0.000 0.956 224 D HN -0.036 nan 8.370 nan 0.000 0.448 225 K N 0.308 120.724 120.400 0.026 0.000 2.009 225 K HA -0.061 4.259 4.320 -0.000 0.000 0.210 225 K C 2.365 179.017 176.600 0.087 0.000 1.049 225 K CA 1.137 57.456 56.287 0.053 0.000 0.929 225 K CB -0.725 31.807 32.500 0.052 0.000 0.714 225 K HN 0.229 nan 8.250 nan 0.000 0.440 226 L N -0.049 121.199 121.223 0.043 0.000 2.079 226 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 226 L C 2.273 179.258 176.870 0.192 0.000 1.081 226 L CA 0.973 55.853 54.840 0.066 0.000 0.752 226 L CB -0.567 41.274 42.059 -0.364 0.000 0.896 226 L HN 0.014 nan 8.230 nan 0.000 0.433 227 V N 0.159 120.126 119.914 0.089 0.000 2.295 227 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 227 V C 2.571 178.793 176.094 0.213 0.000 1.049 227 V CA 2.027 64.423 62.300 0.161 0.000 1.024 227 V CB -0.522 31.349 31.823 0.080 0.000 0.648 227 V HN 0.444 nan 8.190 nan 0.000 0.447 228 K N -0.479 120.006 120.400 0.141 0.000 2.148 228 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 228 K C 2.224 178.898 176.600 0.123 0.000 1.050 228 K CA 1.455 57.804 56.287 0.104 0.000 0.942 228 K CB -0.145 32.398 32.500 0.070 0.000 0.724 228 K HN 0.417 nan 8.250 nan 0.000 0.446 229 M N 0.118 119.842 119.600 0.207 0.000 2.080 229 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 229 M C 1.858 178.300 176.300 0.238 0.000 1.068 229 M CA 1.749 57.203 55.300 0.257 0.000 1.109 229 M CB -0.211 32.629 32.600 0.400 0.000 1.342 229 M HN 0.242 nan 8.290 nan 0.000 0.405 230 F N 0.915 120.980 119.950 0.193 0.000 2.259 230 F HA -0.093 4.434 4.527 0.000 0.000 0.298 230 F C 1.857 177.639 175.800 -0.030 0.000 1.088 230 F CA 1.663 59.644 58.000 -0.033 0.000 1.358 230 F CB -0.370 38.632 39.000 0.002 0.000 1.040 230 F HN 0.238 nan 8.300 nan 0.000 0.505 231 E N 0.054 120.084 120.200 -0.283 0.000 2.077 231 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 231 E C 1.748 178.164 176.600 -0.307 0.000 0.989 231 E CA 1.380 57.567 56.400 -0.355 0.000 0.800 231 E CB -0.250 29.396 29.700 -0.089 0.000 0.746 231 E HN 0.423 nan 8.360 nan 0.000 0.452 232 D N 0.234 120.540 120.400 -0.158 0.000 2.218 232 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 232 D C 1.978 178.196 176.300 -0.136 0.000 0.976 232 D CA 0.589 54.532 54.000 -0.095 0.000 0.853 232 D CB 0.044 40.834 40.800 -0.018 0.000 0.939 232 D HN 0.044 nan 8.370 nan 0.000 0.481 233 V N 0.814 120.589 119.914 -0.233 0.000 2.283 233 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 233 V C 2.595 178.520 176.094 -0.281 0.000 1.039 233 V CA 1.309 63.477 62.300 -0.219 0.000 1.016 233 V CB -0.396 31.274 31.823 -0.254 0.000 0.650 233 V HN 0.097 nan 8.190 nan 0.000 0.449 234 R N 0.264 120.438 120.500 -0.543 0.000 2.105 234 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 234 R C 0.632 176.799 176.300 -0.221 0.000 1.135 234 R CA 1.782 57.628 56.100 -0.423 0.000 0.967 234 R CB -0.110 29.831 30.300 -0.599 0.000 0.861 234 R HN 0.505 nan 8.270 nan 0.000 0.442 235 D N -0.468 119.821 120.400 -0.184 0.000 2.895 235 D HA 0.140 4.780 4.640 -0.000 0.000 0.258 235 D C 0.339 176.643 176.300 0.008 0.000 1.311 235 D CA 0.125 54.084 54.000 -0.068 0.000 0.843 235 D CB 1.261 42.015 40.800 -0.078 0.000 1.055 235 D HN 0.284 nan 8.370 nan 0.000 0.486 236 A N 0.749 123.558 122.820 -0.019 0.000 1.855 236 A HA 0.084 4.404 4.320 -0.000 0.000 0.213 236 A C 2.274 179.872 177.584 0.023 0.000 1.195 236 A CA 1.385 53.423 52.037 0.002 0.000 0.610 236 A CB -0.293 18.702 19.000 -0.008 0.000 0.837 236 A HN 0.298 nan 8.150 nan 0.000 0.444 237 A N -1.081 121.761 122.820 0.037 0.000 1.865 237 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 237 A C 2.165 179.773 177.584 0.040 0.000 1.191 237 A CA 1.859 53.917 52.037 0.036 0.000 0.623 237 A CB -1.060 17.976 19.000 0.060 0.000 0.826 237 A HN 0.798 nan 8.150 nan 0.000 0.444 238 Y N 0.714 120.993 120.300 -0.034 0.000 2.114 238 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 238 Y C 2.334 178.216 175.900 -0.031 0.000 1.165 238 Y CA 2.582 60.663 58.100 -0.031 0.000 1.148 238 Y CB -0.292 38.146 38.460 -0.037 0.000 0.972 238 Y HN 0.420 nan 8.280 nan 0.000 0.504 239 E N 0.434 120.653 120.200 0.032 0.000 2.150 239 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 239 E C 1.905 178.435 176.600 -0.117 0.000 0.985 239 E CA 1.899 58.267 56.400 -0.052 0.000 0.814 239 E CB -0.503 29.224 29.700 0.045 0.000 0.752 239 E HN 0.675 nan 8.360 nan 0.000 0.466 240 I N -0.108 120.408 120.570 -0.091 0.000 2.333 240 I HA -0.146 4.024 4.170 -0.000 0.000 0.246 240 I C 2.165 178.206 176.117 -0.127 0.000 1.106 240 I CA 0.633 61.874 61.300 -0.099 0.000 1.411 240 I CB -0.160 37.786 38.000 -0.089 0.000 1.082 240 I HN 0.110 nan 8.210 nan 0.000 0.420 241 I N 1.041 121.527 120.570 -0.140 0.000 2.361 241 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 241 I C 2.608 178.620 176.117 -0.176 0.000 1.133 241 I CA 1.377 62.595 61.300 -0.137 0.000 1.413 241 I CB -0.402 37.528 38.000 -0.117 0.000 1.073 241 I HN 0.251 nan 8.210 nan 0.000 0.424 242 K N 1.486 121.721 120.400 -0.276 0.000 2.155 242 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 242 K C 2.040 178.548 176.600 -0.153 0.000 1.052 242 K CA 1.178 57.304 56.287 -0.268 0.000 0.948 242 K CB 0.104 32.358 32.500 -0.409 0.000 0.728 242 K HN 0.314 nan 8.250 nan 0.000 0.448 243 L N 0.560 121.706 121.223 -0.128 0.000 2.249 243 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 243 L C 1.883 178.715 176.870 -0.063 0.000 1.090 243 L CA 1.035 55.826 54.840 -0.082 0.000 0.802 243 L CB 0.082 42.099 42.059 -0.069 0.000 0.947 243 L HN 0.192 nan 8.230 nan 0.000 0.453 244 K N -1.778 118.580 120.400 -0.070 0.000 2.517 244 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 244 K C 1.066 177.647 176.600 -0.032 0.000 1.166 244 K CA 0.516 56.776 56.287 -0.046 0.000 1.030 244 K CB 1.215 33.681 32.500 -0.057 0.000 0.974 244 K HN 0.030 nan 8.250 nan 0.000 0.585 245 G N 0.658 109.428 108.800 -0.049 0.000 2.268 245 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.240 245 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.240 245 G C 0.239 175.132 174.900 -0.012 0.000 1.010 245 G CA 0.011 45.093 45.100 -0.030 0.000 0.618 245 G HN 0.895 nan 8.290 nan 0.000 0.516 246 A N -1.700 121.113 122.820 -0.010 0.000 2.540 246 A HA 0.985 5.305 4.320 -0.000 0.000 0.291 246 A C -0.296 177.229 177.584 -0.098 0.000 1.083 246 A CA 0.794 52.844 52.037 0.021 0.000 0.650 246 A CB 0.773 19.868 19.000 0.158 0.000 1.292 246 A HN 1.986 nan 8.150 nan 0.000 0.435 247 T N -1.724 112.788 114.554 -0.070 0.000 2.886 247 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 247 T C -0.212 174.420 174.700 -0.112 0.000 1.012 247 T CA 0.196 62.147 62.100 -0.247 0.000 0.982 247 T CB 0.882 69.685 68.868 -0.108 0.000 1.018 247 T HN 1.722 nan 8.240 nan 0.000 0.451 248 F N -1.211 118.648 119.950 -0.152 0.000 2.656 248 F HA 0.288 4.815 4.527 -0.000 0.000 0.384 248 F C 1.209 176.974 175.800 -0.059 0.000 0.822 248 F CA -0.837 57.080 58.000 -0.139 0.000 0.994 248 F CB -0.307 38.566 39.000 -0.212 0.000 1.019 248 F HN 0.460 nan 8.300 nan 0.000 0.611 249 Y N 2.754 123.042 120.300 -0.021 0.000 2.128 249 Y HA 0.062 4.612 4.550 -0.000 0.000 0.284 249 Y C 2.716 178.644 175.900 0.047 0.000 1.154 249 Y CA 1.472 59.616 58.100 0.074 0.000 1.149 249 Y CB -1.271 37.167 38.460 -0.037 0.000 0.976 249 Y HN 0.257 nan 8.280 nan 0.000 0.505 250 G N 0.084 108.972 108.800 0.146 0.000 2.514 250 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 250 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 250 G C 1.746 176.697 174.900 0.085 0.000 1.198 250 G CA 1.325 46.477 45.100 0.087 0.000 0.780 250 G HN 0.383 nan 8.290 nan 0.000 0.565 251 I N 1.737 122.350 120.570 0.073 0.000 2.361 251 I HA 0.032 4.202 4.170 -0.000 0.000 0.251 251 I C 2.911 179.089 176.117 0.103 0.000 1.133 251 I CA 1.183 62.516 61.300 0.055 0.000 1.413 251 I CB -0.387 37.627 38.000 0.023 0.000 1.073 251 I HN 0.203 nan 8.210 nan 0.000 0.424 252 A N -0.636 122.289 122.820 0.176 0.000 1.877 252 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 252 A C 2.333 180.061 177.584 0.240 0.000 1.186 252 A CA 2.452 54.643 52.037 0.257 0.000 0.620 252 A CB -1.414 17.778 19.000 0.320 0.000 0.822 252 A HN 0.460 nan 8.150 nan 0.000 0.443 253 T N 0.496 115.157 114.554 0.179 0.000 2.746 253 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 253 T C 2.198 176.960 174.700 0.103 0.000 1.039 253 T CA 1.577 63.749 62.100 0.119 0.000 1.142 253 T CB -0.500 68.418 68.868 0.083 0.000 0.866 253 T HN 0.593 nan 8.240 nan 0.000 0.444 254 A N 1.406 124.279 122.820 0.089 0.000 1.902 254 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 254 A C 2.155 179.786 177.584 0.078 0.000 1.181 254 A CA 1.161 53.236 52.037 0.064 0.000 0.623 254 A CB -0.718 18.303 19.000 0.035 0.000 0.818 254 A HN 0.328 nan 8.150 nan 0.000 0.443 255 L N -0.604 120.680 121.223 0.101 0.000 2.141 255 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 255 L C 2.899 179.923 176.870 0.256 0.000 1.094 255 L CA 1.663 56.559 54.840 0.093 0.000 0.763 255 L CB -1.302 40.721 42.059 -0.060 0.000 0.908 255 L HN 0.414 nan 8.230 nan 0.000 0.437 256 A N -0.389 122.614 122.820 0.305 0.000 1.897 256 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 256 A C 2.461 180.121 177.584 0.127 0.000 1.181 256 A CA 1.489 53.664 52.037 0.230 0.000 0.620 256 A CB -0.417 18.642 19.000 0.098 0.000 0.821 256 A HN 0.358 nan 8.150 nan 0.000 0.443 257 R N 0.336 120.894 120.500 0.095 0.000 2.081 257 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 257 R C 1.675 178.017 176.300 0.071 0.000 1.131 257 R CA 1.953 58.091 56.100 0.064 0.000 0.960 257 R CB -0.711 29.619 30.300 0.050 0.000 0.856 257 R HN 0.505 nan 8.270 nan 0.000 0.436 258 I N 0.248 120.867 120.570 0.082 0.000 2.252 258 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 258 I C 2.050 178.220 176.117 0.088 0.000 1.102 258 I CA 1.423 62.769 61.300 0.076 0.000 1.385 258 I CB -0.251 37.788 38.000 0.064 0.000 1.064 258 I HN 0.183 nan 8.210 nan 0.000 0.414 259 S N 0.436 116.209 115.700 0.122 0.000 2.382 259 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 259 S C 1.998 176.651 174.600 0.089 0.000 1.027 259 S CA 1.424 59.704 58.200 0.133 0.000 0.991 259 S CB -0.222 63.111 63.200 0.222 0.000 0.823 259 S HN 0.372 nan 8.310 nan 0.000 0.469 260 K N 1.427 121.871 120.400 0.073 0.000 2.057 260 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 260 K C 2.175 178.802 176.600 0.044 0.000 1.050 260 K CA 1.061 57.376 56.287 0.046 0.000 0.935 260 K CB -0.330 32.190 32.500 0.033 0.000 0.715 260 K HN 0.277 nan 8.250 nan 0.000 0.439 261 A N 1.151 124.001 122.820 0.051 0.000 1.972 261 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 261 A C 2.020 179.635 177.584 0.050 0.000 1.169 261 A CA 1.249 53.315 52.037 0.048 0.000 0.635 261 A CB -0.459 18.572 19.000 0.053 0.000 0.810 261 A HN 0.338 nan 8.150 nan 0.000 0.446 262 I N -0.611 119.994 120.570 0.059 0.000 2.162 262 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 262 I C 2.231 178.380 176.117 0.053 0.000 1.076 262 I CA 1.069 62.406 61.300 0.062 0.000 1.353 262 I CB -0.369 37.677 38.000 0.076 0.000 1.063 262 I HN 0.247 nan 8.210 nan 0.000 0.408 263 L N 0.569 121.823 121.223 0.052 0.000 2.201 263 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 263 L C 1.243 178.132 176.870 0.030 0.000 1.105 263 L CA 0.927 55.792 54.840 0.040 0.000 0.775 263 L CB -0.535 41.546 42.059 0.035 0.000 0.913 263 L HN 0.315 nan 8.230 nan 0.000 0.440 264 N N -0.377 118.341 118.700 0.030 0.000 2.235 264 N HA -0.009 4.731 4.740 -0.000 0.000 0.209 264 N C -0.220 175.305 175.510 0.026 0.000 1.122 264 N CA 0.125 53.190 53.050 0.024 0.000 0.845 264 N CB -0.060 38.440 38.487 0.021 0.000 1.004 264 N HN 0.082 nan 8.380 nan 0.000 0.499 265 D N 1.223 121.641 120.400 0.030 0.000 2.802 265 D HA -0.193 4.447 4.640 -0.000 0.000 0.229 265 D C 0.435 176.752 176.300 0.028 0.000 1.203 265 D CA 0.659 54.677 54.000 0.030 0.000 0.712 265 D CB -0.617 40.199 40.800 0.026 0.000 0.973 265 D HN 0.419 nan 8.370 nan 0.000 0.407 266 E N 0.560 120.779 120.200 0.031 0.000 2.318 266 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 266 E C 0.544 177.163 176.600 0.031 0.000 0.998 266 E CA 0.093 56.511 56.400 0.030 0.000 0.859 266 E CB 0.098 29.817 29.700 0.032 0.000 0.812 266 E HN 0.389 nan 8.360 nan 0.000 0.492 267 N N 0.622 119.342 118.700 0.034 0.000 2.738 267 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 267 N C -0.902 174.631 175.510 0.038 0.000 1.047 267 N CA 0.867 53.937 53.050 0.034 0.000 0.707 267 N CB -1.199 37.304 38.487 0.028 0.000 0.937 267 N HN 0.206 nan 8.380 nan 0.000 0.545 268 A N -0.596 122.250 122.820 0.044 0.000 2.282 268 A HA 0.685 5.005 4.320 -0.000 0.000 0.319 268 A C 0.476 178.097 177.584 0.061 0.000 1.121 268 A CA -0.452 51.615 52.037 0.050 0.000 0.836 268 A CB 1.278 20.308 19.000 0.049 0.000 1.146 268 A HN 0.060 nan 8.150 nan 0.000 0.494 269 V N 1.976 121.935 119.914 0.075 0.000 2.350 269 V HA 0.478 4.598 4.120 -0.000 0.000 0.276 269 V C -0.281 175.891 176.094 0.130 0.000 1.028 269 V CA 0.117 62.478 62.300 0.102 0.000 0.860 269 V CB 0.243 32.142 31.823 0.126 0.000 0.990 269 V HN 0.670 nan 8.190 nan 0.000 0.453 270 L N 6.440 127.739 121.223 0.127 0.000 2.424 270 L HA 0.533 4.873 4.340 -0.000 0.000 0.258 270 L C -2.757 174.196 176.870 0.137 0.000 0.995 270 L CA -1.956 52.968 54.840 0.140 0.000 0.821 270 L CB 3.290 45.405 42.059 0.093 0.000 1.383 270 L HN 0.364 nan 8.230 nan 0.000 0.410 271 P HA 0.316 nan 4.420 nan 0.000 0.274 271 P C -1.223 176.112 177.300 0.058 0.000 1.291 271 P CA 0.209 63.372 63.100 0.106 0.000 0.815 271 P CB 0.266 32.074 31.700 0.178 0.000 0.897 272 L N 1.440 122.687 121.223 0.041 0.000 2.350 272 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 272 L C 0.311 177.221 176.870 0.068 0.000 1.015 272 L CA -1.050 53.824 54.840 0.055 0.000 0.821 272 L CB 2.143 44.246 42.059 0.073 0.000 1.370 272 L HN 0.135 nan 8.230 nan 0.000 0.416 273 S N 1.246 117.010 115.700 0.106 0.000 2.422 273 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 273 S C -0.398 174.392 174.600 0.318 0.000 1.163 273 S CA -0.626 57.679 58.200 0.176 0.000 1.054 273 S CB 0.479 63.787 63.200 0.180 0.000 0.967 273 S HN 0.482 nan 8.310 nan 0.000 0.499 274 V N 1.536 121.567 119.914 0.194 0.000 3.046 274 V HA 0.610 4.730 4.120 -0.000 0.000 0.316 274 V C -0.603 175.246 176.094 -0.409 0.000 1.104 274 V CA -1.538 60.794 62.300 0.054 0.000 1.006 274 V CB 0.856 32.688 31.823 0.015 0.000 1.058 274 V HN 0.792 nan 8.190 nan 0.000 0.440 275 Y N 2.141 121.865 120.300 -0.961 0.000 2.465 275 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 275 Y C 0.340 175.957 175.900 -0.472 0.000 1.102 275 Y CA -0.025 57.424 58.100 -1.085 0.000 1.358 275 Y CB 1.232 39.027 38.460 -1.109 0.000 1.213 275 Y HN 0.766 nan 8.280 nan 0.000 0.525 276 M N 6.046 125.192 119.600 -0.758 0.000 2.105 276 M HA 0.157 4.637 4.480 -0.000 0.000 0.350 276 M C -0.845 175.240 176.300 -0.360 0.000 1.308 276 M CA 0.391 55.449 55.300 -0.403 0.000 1.108 276 M CB 0.307 32.737 32.600 -0.283 0.000 1.622 276 M HN 0.514 nan 8.290 nan 0.000 0.468 277 D N 3.907 124.233 120.400 -0.124 0.000 2.886 277 D HA 0.424 5.064 4.640 -0.000 0.000 0.355 277 D C 0.854 177.136 176.300 -0.029 0.000 1.274 277 D CA 0.447 54.431 54.000 -0.026 0.000 0.836 277 D CB 0.796 41.632 40.800 0.060 0.000 1.109 277 D HN 0.922 nan 8.370 nan 0.000 0.488 278 G N 1.217 109.991 108.800 -0.044 0.000 2.376 278 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.208 278 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.208 278 G C 0.438 175.308 174.900 -0.049 0.000 1.032 278 G CA -0.670 44.408 45.100 -0.038 0.000 0.641 278 G HN 0.333 nan 8.290 nan 0.000 0.503 279 Q N 0.206 119.971 119.800 -0.059 0.000 2.320 279 Q HA 0.397 4.737 4.340 -0.000 0.000 0.311 279 Q C 0.539 176.559 176.000 0.033 0.000 1.083 279 Q CA 0.960 56.694 55.803 -0.114 0.000 1.001 279 Q CB -0.401 28.322 28.738 -0.025 0.000 1.074 279 Q HN 0.768 nan 8.270 nan 0.000 0.379 280 Y N 0.069 120.345 120.300 -0.039 0.000 4.604 280 Y HA -0.297 4.253 4.550 0.000 0.000 0.230 280 Y C 1.279 177.158 175.900 -0.035 0.000 1.066 280 Y CA 1.005 59.087 58.100 -0.029 0.000 1.990 280 Y CB -1.886 36.562 38.460 -0.020 0.000 1.619 280 Y HN 0.986 nan 8.280 nan 0.000 0.649 281 G N -0.407 108.418 108.800 0.042 0.000 2.160 281 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 281 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 281 G C -0.041 174.870 174.900 0.018 0.000 1.008 281 G CA 0.291 45.402 45.100 0.018 0.000 0.724 281 G HN 0.519 nan 8.290 nan 0.000 0.514 282 L N -0.377 120.863 121.223 0.028 0.000 2.352 282 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 282 L C 0.172 177.003 176.870 -0.065 0.000 1.034 282 L CA -1.208 53.624 54.840 -0.013 0.000 0.806 282 L CB 1.505 43.561 42.059 -0.004 0.000 1.244 282 L HN 0.069 nan 8.230 nan 0.000 0.447 283 N N 0.120 118.760 118.700 -0.100 0.000 2.484 283 N HA 0.162 4.902 4.740 -0.000 0.000 0.269 283 N C -1.463 173.931 175.510 -0.194 0.000 1.237 283 N CA -0.566 52.398 53.050 -0.143 0.000 0.838 283 N CB 2.179 40.635 38.487 -0.051 0.000 1.593 283 N HN 0.612 nan 8.380 nan 0.000 0.485 284 D N 0.616 120.822 120.400 -0.323 0.000 2.708 284 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 284 D C 0.012 176.255 176.300 -0.095 0.000 1.146 284 D CA 1.049 54.939 54.000 -0.184 0.000 0.662 284 D CB -1.294 39.601 40.800 0.158 0.000 1.059 284 D HN 0.574 nan 8.370 nan 0.000 0.428 285 I N -5.097 115.236 120.570 -0.394 0.000 2.984 285 I HA 0.561 4.731 4.170 -0.000 0.000 0.303 285 I C -1.317 174.697 176.117 -0.172 0.000 1.381 285 I CA -1.294 59.956 61.300 -0.084 0.000 0.988 285 I CB 1.718 39.653 38.000 -0.108 0.000 1.307 285 I HN -0.262 nan 8.210 nan 0.000 0.460 286 Y N 3.954 124.293 120.300 0.066 0.000 2.342 286 Y HA 0.827 5.377 4.550 0.000 0.000 0.334 286 Y C -0.073 175.833 175.900 0.009 0.000 1.067 286 Y CA -0.326 57.800 58.100 0.043 0.000 1.128 286 Y CB 1.819 40.360 38.460 0.134 0.000 1.200 286 Y HN 0.542 nan 8.280 nan 0.000 0.464 287 I N 0.313 120.948 120.570 0.109 0.000 3.021 287 I HA 0.506 4.676 4.170 -0.000 0.000 0.305 287 I C -0.476 175.650 176.117 0.015 0.000 1.434 287 I CA -0.958 60.372 61.300 0.050 0.000 0.969 287 I CB 2.011 40.002 38.000 -0.015 0.000 1.328 287 I HN 0.684 nan 8.210 nan 0.000 0.486 288 G N 2.229 111.020 108.800 -0.015 0.000 2.367 288 G HA2 0.479 4.439 3.960 -0.000 0.000 0.280 288 G HA3 0.479 4.439 3.960 -0.000 0.000 0.280 288 G C -0.539 174.275 174.900 -0.143 0.000 1.175 288 G CA 0.301 45.369 45.100 -0.053 0.000 1.001 288 G HN 0.618 nan 8.290 nan 0.000 0.437 289 T N 3.072 117.556 114.554 -0.116 0.000 2.885 289 T HA 0.552 4.902 4.350 -0.000 0.000 0.322 289 T C -2.988 171.616 174.700 -0.158 0.000 1.387 289 T CA -1.021 60.977 62.100 -0.170 0.000 1.041 289 T CB 2.035 70.868 68.868 -0.059 0.000 1.287 289 T HN 0.183 nan 8.240 nan 0.000 0.491 290 P HA 0.513 nan 4.420 nan 0.000 0.266 290 P C -1.409 175.848 177.300 -0.071 0.000 1.195 290 P CA -0.050 62.905 63.100 -0.243 0.000 0.768 290 P CB 0.583 31.980 31.700 -0.506 0.000 0.838 291 A N 2.285 125.108 122.820 0.004 0.000 2.606 291 A HA 0.551 4.871 4.320 -0.000 0.000 0.293 291 A C -1.249 176.361 177.584 0.043 0.000 1.082 291 A CA -0.570 51.480 52.037 0.022 0.000 0.685 291 A CB 1.053 20.070 19.000 0.029 0.000 1.284 291 A HN 0.261 nan 8.150 nan 0.000 0.408 292 V N 2.035 121.972 119.914 0.037 0.000 2.432 292 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 292 V C -0.059 176.062 176.094 0.045 0.000 1.043 292 V CA -0.093 62.232 62.300 0.042 0.000 0.925 292 V CB 1.029 32.872 31.823 0.032 0.000 0.985 292 V HN 0.718 nan 8.190 nan 0.000 0.466 293 I N 5.508 126.109 120.570 0.051 0.000 2.647 293 I HA 0.640 4.810 4.170 -0.000 0.000 0.295 293 I C -0.702 175.445 176.117 0.050 0.000 1.078 293 I CA -0.283 61.050 61.300 0.055 0.000 1.048 293 I CB 2.118 40.157 38.000 0.065 0.000 1.239 293 I HN 0.897 nan 8.210 nan 0.000 0.421 294 N N 5.250 123.980 118.700 0.050 0.000 3.522 294 N HA 0.271 5.011 4.740 -0.000 0.000 0.328 294 N C 0.424 175.963 175.510 0.048 0.000 1.623 294 N CA -0.683 52.393 53.050 0.044 0.000 0.812 294 N CB 0.215 38.724 38.487 0.036 0.000 2.008 294 N HN 0.584 nan 8.380 nan 0.000 0.601 295 R N -0.426 120.098 120.500 0.040 0.000 2.154 295 R HA -0.055 4.285 4.340 -0.000 0.000 0.248 295 R C -0.395 175.931 176.300 0.042 0.000 1.155 295 R CA 1.708 57.832 56.100 0.040 0.000 0.979 295 R CB -0.574 29.744 30.300 0.031 0.000 0.869 295 R HN 0.540 nan 8.270 nan 0.000 0.452 296 N N 0.496 119.219 118.700 0.040 0.000 2.279 296 N HA 0.145 4.885 4.740 -0.000 0.000 0.226 296 N C 0.297 175.842 175.510 0.057 0.000 1.126 296 N CA 0.831 53.904 53.050 0.039 0.000 0.846 296 N CB 1.232 39.734 38.487 0.024 0.000 1.050 296 N HN 0.514 nan 8.380 nan 0.000 0.502 297 G N 1.031 109.873 108.800 0.070 0.000 2.527 297 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 297 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 297 G C -0.419 174.526 174.900 0.074 0.000 1.291 297 G CA -0.761 44.392 45.100 0.089 0.000 0.904 297 G HN 0.109 nan 8.290 nan 0.000 0.577 298 I N 2.116 122.735 120.570 0.081 0.000 2.668 298 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 298 I C 1.465 177.608 176.117 0.043 0.000 1.168 298 I CA 0.553 61.891 61.300 0.063 0.000 1.424 298 I CB 1.035 39.074 38.000 0.066 0.000 1.377 298 I HN 0.592 nan 8.210 nan 0.000 0.560 299 Q N 4.270 124.091 119.800 0.035 0.000 2.499 299 Q HA 0.234 4.574 4.340 -0.000 0.000 0.213 299 Q C -0.049 175.961 176.000 0.015 0.000 0.929 299 Q CA 0.799 56.617 55.803 0.024 0.000 0.904 299 Q CB 0.469 29.222 28.738 0.024 0.000 1.052 299 Q HN 0.617 nan 8.270 nan 0.000 0.589 300 N N 0.408 119.117 118.700 0.016 0.000 2.238 300 N HA 0.439 5.179 4.740 -0.000 0.000 0.302 300 N C -0.811 174.702 175.510 0.005 0.000 1.072 300 N CA -0.324 52.730 53.050 0.007 0.000 0.792 300 N CB 2.458 40.949 38.487 0.006 0.000 1.425 300 N HN 0.001 nan 8.380 nan 0.000 0.478 301 I N 2.379 122.945 120.570 -0.007 0.000 2.371 301 I HA 0.245 4.415 4.170 -0.000 0.000 0.282 301 I C 0.109 176.211 176.117 -0.024 0.000 1.031 301 I CA -0.576 60.719 61.300 -0.008 0.000 1.180 301 I CB 0.963 38.958 38.000 -0.009 0.000 1.336 301 I HN 0.235 nan 8.210 nan 0.000 0.467 302 L N 6.158 127.366 121.223 -0.025 0.000 2.477 302 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 302 L C 0.667 177.498 176.870 -0.064 0.000 1.157 302 L CA 0.292 55.105 54.840 -0.045 0.000 0.889 302 L CB 0.201 42.234 42.059 -0.043 0.000 1.158 302 L HN 0.658 nan 8.230 nan 0.000 0.473 303 E N 5.164 125.286 120.200 -0.131 0.000 2.035 303 E HA 0.305 4.655 4.350 -0.000 0.000 0.271 303 E C -0.494 175.978 176.600 -0.213 0.000 0.953 303 E CA -0.606 55.618 56.400 -0.294 0.000 0.777 303 E CB 0.678 30.110 29.700 -0.446 0.000 1.104 303 E HN 0.482 nan 8.360 nan 0.000 0.408 304 I N 7.099 127.619 120.570 -0.083 0.000 2.471 304 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 304 I C -1.740 174.330 176.117 -0.079 0.000 1.079 304 I CA -1.968 59.253 61.300 -0.131 0.000 1.398 304 I CB 0.675 38.560 38.000 -0.191 0.000 1.403 304 I HN 0.449 nan 8.210 nan 0.000 0.530 305 P HA 0.167 nan 4.420 nan 0.000 0.273 305 P C -0.557 176.840 177.300 0.162 0.000 1.319 305 P CA 0.064 63.192 63.100 0.048 0.000 0.885 305 P CB 0.234 31.994 31.700 0.101 0.000 1.015 306 L N 1.952 123.285 121.223 0.183 0.000 2.456 306 L HA 0.355 4.695 4.340 -0.000 0.000 0.257 306 L C 1.583 178.577 176.870 0.205 0.000 1.162 306 L CA -0.457 54.527 54.840 0.240 0.000 0.808 306 L CB 0.124 42.339 42.059 0.260 0.000 1.136 306 L HN 0.245 nan 8.230 nan 0.000 0.466 307 T N -1.094 113.585 114.554 0.208 0.000 2.828 307 T HA 0.006 4.356 4.350 -0.000 0.000 0.290 307 T C 0.914 175.689 174.700 0.125 0.000 1.019 307 T CA -0.511 61.684 62.100 0.159 0.000 1.031 307 T CB 0.560 69.525 68.868 0.161 0.000 1.001 307 T HN 0.625 nan 8.240 nan 0.000 0.531 308 D N 0.480 120.939 120.400 0.098 0.000 2.158 308 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 308 D C 1.645 177.970 176.300 0.043 0.000 0.995 308 D CA 1.290 55.325 54.000 0.057 0.000 0.846 308 D CB -0.299 40.526 40.800 0.041 0.000 0.941 308 D HN 0.609 nan 8.370 nan 0.000 0.456 309 H N 1.514 120.575 119.070 -0.015 0.000 2.293 309 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 309 H C 1.727 176.978 175.328 -0.128 0.000 1.082 309 H CA 1.605 57.624 56.048 -0.048 0.000 1.308 309 H CB 0.246 30.004 29.762 -0.007 0.000 1.375 309 H HN 0.220 nan 8.280 nan 0.000 0.495 310 E N 0.069 120.363 120.200 0.157 0.000 2.110 310 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 310 E C 2.293 178.705 176.600 -0.313 0.000 0.988 310 E CA 0.701 57.064 56.400 -0.061 0.000 0.804 310 E CB 0.127 29.963 29.700 0.227 0.000 0.745 310 E HN 0.376 nan 8.360 nan 0.000 0.458 311 E N 1.086 121.238 120.200 -0.080 0.000 2.077 311 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 311 E C 1.935 178.434 176.600 -0.167 0.000 0.989 311 E CA 0.986 57.352 56.400 -0.058 0.000 0.800 311 E CB 0.030 29.750 29.700 0.033 0.000 0.746 311 E HN 0.327 nan 8.360 nan 0.000 0.452 312 E N -0.100 119.983 120.200 -0.195 0.000 2.077 312 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 312 E C 2.083 178.498 176.600 -0.307 0.000 0.989 312 E CA 1.199 57.469 56.400 -0.217 0.000 0.800 312 E CB 0.087 29.647 29.700 -0.234 0.000 0.746 312 E HN 0.036 nan 8.360 nan 0.000 0.452 313 S N 0.619 116.024 115.700 -0.491 0.000 2.359 313 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 313 S C 1.819 176.051 174.600 -0.614 0.000 1.035 313 S CA 1.627 59.434 58.200 -0.655 0.000 1.018 313 S CB -0.306 62.191 63.200 -1.172 0.000 0.876 313 S HN 0.299 nan 8.310 nan 0.000 0.448 314 M N 1.730 120.890 119.600 -0.734 0.000 2.159 314 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 314 M C 1.983 178.209 176.300 -0.122 0.000 1.063 314 M CA 1.458 56.630 55.300 -0.213 0.000 1.110 314 M CB -0.519 32.005 32.600 -0.127 0.000 1.374 314 M HN 0.131 nan 8.290 nan 0.000 0.411 315 Q N 0.268 119.982 119.800 -0.144 0.000 2.020 315 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 315 Q C 2.187 178.140 176.000 -0.079 0.000 0.982 315 Q CA 1.941 57.692 55.803 -0.086 0.000 0.838 315 Q CB -0.495 28.192 28.738 -0.086 0.000 0.899 315 Q HN 0.609 nan 8.270 nan 0.000 0.423 316 K N 0.426 120.765 120.400 -0.102 0.000 2.009 316 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 316 K C 2.396 178.969 176.600 -0.044 0.000 1.049 316 K CA 1.405 57.648 56.287 -0.074 0.000 0.929 316 K CB -0.324 32.124 32.500 -0.087 0.000 0.714 316 K HN 0.024 nan 8.250 nan 0.000 0.440 317 S N 0.459 116.141 115.700 -0.030 0.000 2.359 317 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 317 S C 2.054 176.653 174.600 -0.002 0.000 1.035 317 S CA 1.440 59.648 58.200 0.013 0.000 1.018 317 S CB -0.247 63.004 63.200 0.084 0.000 0.876 317 S HN 0.405 nan 8.310 nan 0.000 0.448 318 A N 0.329 123.140 122.820 -0.015 0.000 1.873 318 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 318 A C 2.386 179.950 177.584 -0.033 0.000 1.186 318 A CA 2.098 54.119 52.037 -0.027 0.000 0.616 318 A CB -1.515 17.464 19.000 -0.035 0.000 0.823 318 A HN 0.577 nan 8.150 nan 0.000 0.442 319 S N -0.825 114.854 115.700 -0.035 0.000 2.377 319 S HA -0.298 4.172 4.470 -0.000 0.000 0.224 319 S C 2.302 176.882 174.600 -0.033 0.000 1.042 319 S CA 2.006 60.185 58.200 -0.035 0.000 1.086 319 S CB -0.473 62.706 63.200 -0.036 0.000 0.995 319 S HN 0.629 nan 8.310 nan 0.000 0.428 320 Q N 0.531 120.314 119.800 -0.028 0.000 2.135 320 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 320 Q C 2.188 178.173 176.000 -0.025 0.000 0.981 320 Q CA 1.483 57.271 55.803 -0.024 0.000 0.856 320 Q CB -0.703 28.023 28.738 -0.019 0.000 0.902 320 Q HN 0.623 nan 8.270 nan 0.000 0.425 321 L N 0.857 122.066 121.223 -0.023 0.000 2.093 321 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 321 L C 2.193 179.035 176.870 -0.047 0.000 1.085 321 L CA 1.957 56.782 54.840 -0.024 0.000 0.755 321 L CB -0.615 41.438 42.059 -0.012 0.000 0.904 321 L HN 0.209 nan 8.230 nan 0.000 0.435 322 K N 0.041 120.407 120.400 -0.056 0.000 2.211 322 K HA -0.209 4.111 4.320 -0.000 0.000 0.203 322 K C 2.196 178.756 176.600 -0.067 0.000 1.050 322 K CA 1.092 57.331 56.287 -0.080 0.000 0.945 322 K CB 0.103 32.562 32.500 -0.069 0.000 0.732 322 K HN 0.282 nan 8.250 nan 0.000 0.451 323 K N 0.327 120.699 120.400 -0.046 0.000 1.984 323 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 323 K C 1.780 178.359 176.600 -0.036 0.000 1.046 323 K CA 1.496 57.761 56.287 -0.036 0.000 0.934 323 K CB -0.038 32.446 32.500 -0.027 0.000 0.717 323 K HN -0.047 nan 8.250 nan 0.000 0.438 324 V N 2.110 122.005 119.914 -0.033 0.000 2.490 324 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 324 V C 1.748 177.820 176.094 -0.037 0.000 1.061 324 V CA 0.875 63.159 62.300 -0.027 0.000 1.064 324 V CB -0.424 31.387 31.823 -0.019 0.000 0.670 324 V HN 0.443 nan 8.190 nan 0.000 0.461 325 L N 1.845 123.031 121.223 -0.061 0.000 3.053 325 L HA 0.092 4.432 4.340 -0.000 0.000 0.244 325 L C 0.024 176.837 176.870 -0.095 0.000 1.430 325 L CA 1.200 55.979 54.840 -0.100 0.000 1.143 325 L CB -1.364 40.584 42.059 -0.184 0.000 1.539 325 L HN 0.317 nan 8.230 nan 0.000 0.442 326 T N 1.420 115.946 114.554 -0.047 0.000 3.327 326 T HA 0.230 4.580 4.350 -0.000 0.000 0.373 326 T C -0.191 174.505 174.700 -0.007 0.000 1.589 326 T CA -0.684 61.399 62.100 -0.027 0.000 1.497 326 T CB 0.469 69.325 68.868 -0.021 0.000 1.032 326 T HN 0.437 nan 8.240 nan 0.000 0.640 327 D N 2.011 122.414 120.400 0.005 0.000 4.100 327 D HA -0.120 4.520 4.640 -0.000 0.000 0.287 327 D C 0.261 176.567 176.300 0.010 0.000 2.266 327 D CA 1.347 55.358 54.000 0.018 0.000 1.075 327 D CB -0.453 40.360 40.800 0.021 0.000 1.032 327 D HN 0.883 nan 8.370 nan 0.000 1.209 328 A N 0.000 122.826 122.820 0.010 0.000 2.254 328 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 328 A CA 0.000 52.041 52.037 0.006 0.000 0.836 328 A CB 0.000 19.003 19.000 0.006 0.000 0.831 328 A HN 0.000 nan 8.150 nan 0.000 0.486