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 3fyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GICVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQXXXXXXXX XGGRRAQALD LALAGMATRL AGLFLESHXX XXXXXXXXXX DATA SEQUENCE ALPLHLLEDF LIRIKALDDL IKSQPI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.620 32.600 0.032 0.000 1.302 2 D N 4.103 124.518 120.400 0.025 0.000 2.294 2 D HA 0.687 5.328 4.640 0.002 0.000 0.250 2 D C -0.695 175.620 176.300 0.026 0.000 1.058 2 D CA 0.116 54.133 54.000 0.027 0.000 0.950 2 D CB 1.642 42.455 40.800 0.022 0.000 1.158 2 D HN 0.531 nan 8.370 nan 0.000 0.453 3 I N 1.318 121.906 120.570 0.029 0.000 2.466 3 I HA 0.162 4.334 4.170 0.002 0.000 0.289 3 I C -0.011 176.118 176.117 0.020 0.000 1.026 3 I CA -0.977 60.338 61.300 0.025 0.000 1.078 3 I CB 1.555 39.572 38.000 0.028 0.000 1.249 3 I HN -0.172 nan 8.210 nan 0.000 0.429 4 K N 7.013 127.419 120.400 0.011 0.000 2.297 4 K HA 0.499 4.820 4.320 0.002 0.000 0.286 4 K C -0.561 176.038 176.600 -0.002 0.000 1.053 4 K CA -0.149 56.140 56.287 0.003 0.000 0.940 4 K CB 1.153 33.654 32.500 0.001 0.000 1.019 4 K HN 0.523 nan 8.250 nan 0.000 0.475 5 I N 4.030 124.592 120.570 -0.012 0.000 2.502 5 I HA 0.067 4.238 4.170 0.002 0.000 0.276 5 I C 0.586 176.684 176.117 -0.033 0.000 1.057 5 I CA -0.277 61.009 61.300 -0.023 0.000 1.163 5 I CB 0.087 38.067 38.000 -0.035 0.000 1.288 5 I HN 0.750 nan 8.210 nan 0.000 0.479 6 N N 3.272 121.959 118.700 -0.022 0.000 1.629 6 N HA -0.308 4.433 4.740 0.002 0.000 0.153 6 N C 0.499 175.998 175.510 -0.018 0.000 0.652 6 N CA 1.918 54.956 53.050 -0.019 0.000 1.156 6 N CB -0.626 37.848 38.487 -0.023 0.000 1.324 6 N HN 0.791 nan 8.380 nan 0.000 0.449 7 D N 1.441 121.828 120.400 -0.022 0.000 2.349 7 D HA 0.107 4.748 4.640 0.002 0.000 0.215 7 D C 0.479 176.763 176.300 -0.026 0.000 1.016 7 D CA 0.570 54.558 54.000 -0.019 0.000 0.870 7 D CB 0.112 40.903 40.800 -0.016 0.000 0.917 7 D HN 0.394 nan 8.370 nan 0.000 0.524 8 I N 1.150 121.699 120.570 -0.036 0.000 2.392 8 I HA 0.125 4.296 4.170 0.002 0.000 0.295 8 I C -0.153 175.948 176.117 -0.027 0.000 0.985 8 I CA -0.374 60.898 61.300 -0.046 0.000 1.221 8 I CB 1.892 39.844 38.000 -0.081 0.000 1.366 8 I HN -0.289 nan 8.210 nan 0.000 0.467 9 T N 7.212 121.755 114.554 -0.019 0.000 2.756 9 T HA 0.416 4.767 4.350 0.002 0.000 0.290 9 T C -0.494 174.213 174.700 0.011 0.000 0.985 9 T CA -0.335 61.765 62.100 -0.001 0.000 0.955 9 T CB 0.957 69.827 68.868 0.003 0.000 0.930 9 T HN 0.211 nan 8.240 nan 0.000 0.451 10 L N 3.922 125.163 121.223 0.030 0.000 2.280 10 L HA 0.813 5.154 4.340 0.002 0.000 0.287 10 L C 0.103 177.012 176.870 0.066 0.000 1.023 10 L CA 0.395 55.274 54.840 0.066 0.000 0.819 10 L CB 0.506 42.626 42.059 0.103 0.000 1.212 10 L HN 0.805 nan 8.230 nan 0.000 0.420 11 G N 2.874 111.717 108.800 0.072 0.000 2.547 11 G HA2 0.123 4.085 3.960 0.002 0.000 0.291 11 G HA3 0.123 4.085 3.960 0.002 0.000 0.291 11 G C -0.341 174.596 174.900 0.062 0.000 1.471 11 G CA -0.704 44.431 45.100 0.059 0.000 0.798 11 G HN 0.384 nan 8.290 nan 0.000 0.504 12 N N 0.117 118.846 118.700 0.048 0.000 2.550 12 N HA -0.045 4.696 4.740 0.002 0.000 0.186 12 N C 1.017 176.546 175.510 0.032 0.000 1.110 12 N CA 0.432 53.505 53.050 0.038 0.000 0.912 12 N CB 0.301 38.803 38.487 0.026 0.000 0.968 12 N HN 0.396 nan 8.380 nan 0.000 0.448 13 N N -0.654 118.067 118.700 0.034 0.000 2.197 13 N HA 0.112 4.853 4.740 0.002 0.000 0.201 13 N C -0.331 175.201 175.510 0.036 0.000 1.148 13 N CA 0.084 53.151 53.050 0.029 0.000 0.883 13 N CB 0.695 39.195 38.487 0.022 0.000 1.012 13 N HN -0.057 nan 8.380 nan 0.000 0.507 14 S N 1.305 117.034 115.700 0.047 0.000 2.687 14 S HA 0.494 4.965 4.470 0.002 0.000 0.283 14 S C -2.537 172.105 174.600 0.070 0.000 1.170 14 S CA -1.041 57.187 58.200 0.047 0.000 1.008 14 S CB 1.675 64.899 63.200 0.040 0.000 1.026 14 S HN -0.029 nan 8.310 nan 0.000 0.541 15 P HA 0.036 nan 4.420 nan 0.000 0.264 15 P C -0.267 177.090 177.300 0.096 0.000 1.183 15 P CA -0.082 63.065 63.100 0.078 0.000 0.763 15 P CB -0.163 31.546 31.700 0.015 0.000 0.807 16 F N 2.970 122.945 119.950 0.042 0.000 2.563 16 F HA 0.306 4.834 4.527 0.002 0.000 0.363 16 F C -0.515 175.332 175.800 0.077 0.000 1.123 16 F CA -0.685 57.357 58.000 0.070 0.000 1.307 16 F CB 0.122 39.168 39.000 0.077 0.000 1.115 16 F HN 0.005 nan 8.300 nan 0.000 0.592 17 V N 5.933 125.870 119.914 0.038 0.000 2.427 17 V HA 0.269 4.390 4.120 0.002 0.000 0.286 17 V C -0.244 175.887 176.094 0.062 0.000 1.034 17 V CA -0.843 61.381 62.300 -0.126 0.000 0.893 17 V CB 1.224 32.989 31.823 -0.096 0.000 0.982 17 V HN 0.837 nan 8.190 nan 0.000 0.452 18 L N 5.832 127.008 121.223 -0.078 0.000 2.290 18 L HA 0.551 4.892 4.340 0.002 0.000 0.284 18 L C -0.921 175.940 176.870 -0.015 0.000 1.078 18 L CA 0.434 55.391 54.840 0.194 0.000 0.815 18 L CB 0.386 42.603 42.059 0.263 0.000 1.162 18 L HN 0.439 nan 8.230 nan 0.000 0.435 19 F N 4.135 124.061 119.950 -0.041 0.000 2.388 19 F HA 0.764 5.292 4.527 0.002 0.000 0.358 19 F C 0.805 176.359 175.800 -0.409 0.000 1.122 19 F CA -0.491 57.308 58.000 -0.335 0.000 1.056 19 F CB 1.749 40.435 39.000 -0.523 0.000 1.155 19 F HN 0.581 nan 8.300 nan 0.000 0.461 20 G N 0.617 109.244 108.800 -0.290 0.000 2.755 20 G HA2 0.583 4.544 3.960 0.002 0.000 0.297 20 G HA3 0.583 4.544 3.960 0.002 0.000 0.297 20 G C -0.724 173.701 174.900 -0.792 0.000 1.441 20 G CA -0.081 44.804 45.100 -0.358 0.000 0.964 20 G HN 0.991 nan 8.290 nan 0.000 0.540 21 G N 0.056 108.449 108.800 -0.678 0.000 3.074 21 G HA2 0.654 4.615 3.960 0.002 0.000 0.127 21 G HA3 0.654 4.615 3.960 0.002 0.000 0.127 21 G C -0.703 174.113 174.900 -0.139 0.000 1.216 21 G CA 0.435 45.153 45.100 -0.638 0.000 1.390 21 G HN 1.535 nan 8.290 nan 0.000 0.676 22 I N -2.439 118.038 120.570 -0.156 0.000 3.343 22 I HA 0.675 4.846 4.170 0.002 0.000 0.315 22 I C 1.077 177.198 176.117 0.006 0.000 1.153 22 I CA -0.990 60.320 61.300 0.018 0.000 0.952 22 I CB 1.402 39.466 38.000 0.107 0.000 1.287 22 I HN 0.535 nan 8.210 nan 0.000 0.472 23 C N 0.696 120.026 119.300 0.050 0.000 2.631 23 C HA 0.450 4.911 4.460 0.002 0.000 0.283 23 C C 0.789 175.813 174.990 0.056 0.000 1.295 23 C CA 0.831 59.889 59.018 0.066 0.000 1.697 23 C CB 0.237 28.018 27.740 0.068 0.000 2.128 23 C HN 0.618 nan 8.230 nan 0.000 0.503 24 V N 1.621 121.566 119.914 0.052 0.000 2.888 24 V HA 0.498 4.619 4.120 0.002 0.000 0.309 24 V C -1.027 175.100 176.094 0.055 0.000 1.114 24 V CA -0.810 61.519 62.300 0.047 0.000 0.940 24 V CB 1.846 33.694 31.823 0.041 0.000 1.021 24 V HN 0.419 nan 8.190 nan 0.000 0.426 25 L N 4.669 125.925 121.223 0.055 0.000 2.426 25 L HA 0.462 4.803 4.340 0.002 0.000 0.271 25 L C 0.784 177.683 176.870 0.048 0.000 1.169 25 L CA 0.396 55.262 54.840 0.044 0.000 0.836 25 L CB 0.927 42.983 42.059 -0.004 0.000 1.112 25 L HN 0.825 nan 8.230 nan 0.000 0.465 26 E N 0.156 120.381 120.200 0.043 0.000 2.520 26 E HA 0.097 4.448 4.350 0.002 0.000 0.201 26 E C -0.321 176.297 176.600 0.031 0.000 0.894 26 E CA 0.146 56.570 56.400 0.040 0.000 1.161 26 E CB 0.993 30.718 29.700 0.042 0.000 1.137 26 E HN 0.684 nan 8.360 nan 0.000 0.510 27 S N -0.482 115.234 115.700 0.027 0.000 2.588 27 S HA 0.253 4.724 4.470 0.002 0.000 0.275 27 S C 0.352 174.959 174.600 0.012 0.000 1.130 27 S CA -0.793 57.419 58.200 0.019 0.000 0.855 27 S CB 1.775 64.988 63.200 0.022 0.000 1.116 27 S HN 0.098 nan 8.310 nan 0.000 0.472 28 L N 1.204 122.430 121.223 0.005 0.000 2.017 28 L HA 0.055 4.396 4.340 0.002 0.000 0.208 28 L C 1.593 178.466 176.870 0.005 0.000 1.073 28 L CA 2.220 57.058 54.840 -0.003 0.000 0.745 28 L CB -1.128 40.928 42.059 -0.005 0.000 0.894 28 L HN 0.832 nan 8.230 nan 0.000 0.432 29 D N -1.310 119.097 120.400 0.013 0.000 2.183 29 D HA -0.117 4.524 4.640 0.002 0.000 0.203 29 D C 2.286 178.606 176.300 0.033 0.000 0.969 29 D CA 1.250 55.262 54.000 0.021 0.000 0.842 29 D CB 0.087 40.897 40.800 0.017 0.000 0.957 29 D HN 0.372 nan 8.370 nan 0.000 0.484 30 S N -0.149 115.572 115.700 0.034 0.000 2.406 30 S HA -0.103 4.368 4.470 0.002 0.000 0.228 30 S C 2.059 176.698 174.600 0.065 0.000 1.020 30 S CA 1.686 59.914 58.200 0.048 0.000 0.965 30 S CB -0.158 63.071 63.200 0.047 0.000 0.798 30 S HN 0.467 nan 8.310 nan 0.000 0.488 31 T N 0.049 114.632 114.554 0.049 0.000 2.942 31 T HA 0.129 4.480 4.350 0.002 0.000 0.265 31 T C 1.738 176.431 174.700 -0.013 0.000 1.062 31 T CA 0.685 62.811 62.100 0.044 0.000 1.139 31 T CB -0.424 68.445 68.868 0.001 0.000 0.883 31 T HN 0.352 nan 8.240 nan 0.000 0.468 32 L N 0.775 122.018 121.223 0.033 0.000 2.179 32 L HA 0.053 4.394 4.340 0.002 0.000 0.208 32 L C 3.090 180.054 176.870 0.157 0.000 1.096 32 L CA 1.319 56.236 54.840 0.128 0.000 0.779 32 L CB -0.642 41.489 42.059 0.119 0.000 0.922 32 L HN 0.357 nan 8.230 nan 0.000 0.443 33 Q N 0.217 120.080 119.800 0.106 0.000 2.079 33 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 33 Q C 1.941 178.008 176.000 0.111 0.000 0.974 33 Q CA 2.334 58.198 55.803 0.102 0.000 0.840 33 Q CB -0.066 28.714 28.738 0.070 0.000 0.898 33 Q HN 0.355 nan 8.270 nan 0.000 0.430 34 T N -0.050 114.580 114.554 0.128 0.000 2.812 34 T HA -0.151 4.200 4.350 0.002 0.000 0.264 34 T C 1.940 176.798 174.700 0.263 0.000 1.042 34 T CA 1.036 63.264 62.100 0.214 0.000 1.140 34 T CB -0.696 68.336 68.868 0.274 0.000 0.870 34 T HN 0.486 nan 8.240 nan 0.000 0.445 35 C N 1.844 121.189 119.300 0.076 0.000 2.422 35 C HA 0.167 4.628 4.460 0.002 0.000 0.279 35 C C 3.122 177.879 174.990 -0.389 0.000 1.305 35 C CA 0.584 59.506 59.018 -0.159 0.000 1.757 35 C CB -1.517 25.829 27.740 -0.657 0.000 1.962 35 C HN 0.595 nan 8.230 nan 0.000 0.499 36 A N -0.938 121.720 122.820 -0.270 0.000 1.933 36 A HA -0.242 4.079 4.320 0.002 0.000 0.218 36 A C 2.223 179.776 177.584 -0.052 0.000 1.175 36 A CA 1.949 53.895 52.037 -0.152 0.000 0.628 36 A CB -1.228 17.888 19.000 0.194 0.000 0.814 36 A HN 0.878 nan 8.150 nan 0.000 0.444 37 H N -2.428 116.599 119.070 -0.072 0.000 2.363 37 H HA -0.144 4.414 4.556 0.002 0.000 0.301 37 H C 1.942 177.162 175.328 -0.181 0.000 1.074 37 H CA 1.878 57.863 56.048 -0.104 0.000 1.354 37 H CB -0.070 29.627 29.762 -0.109 0.000 1.397 37 H HN 0.590 nan 8.280 nan 0.000 0.516 38 Y N 0.268 120.353 120.300 -0.359 0.000 2.165 38 Y HA -0.227 4.325 4.550 0.002 0.000 0.286 38 Y C 2.883 178.325 175.900 -0.764 0.000 1.155 38 Y CA 1.373 59.091 58.100 -0.637 0.000 1.164 38 Y CB -0.197 37.827 38.460 -0.728 0.000 0.978 38 Y HN 0.027 nan 8.280 nan 0.000 0.513 39 V N -0.091 119.571 119.914 -0.419 0.000 2.358 39 V HA -0.244 3.877 4.120 0.002 0.000 0.246 39 V C 2.365 178.337 176.094 -0.204 0.000 1.047 39 V CA 2.041 64.157 62.300 -0.307 0.000 1.035 39 V CB -0.508 31.152 31.823 -0.271 0.000 0.658 39 V HN 0.414 nan 8.190 nan 0.000 0.452 40 E N 0.497 120.587 120.200 -0.185 0.000 2.038 40 E HA -0.200 4.151 4.350 0.002 0.000 0.195 40 E C 2.245 178.742 176.600 -0.172 0.000 1.000 40 E CA 1.914 58.241 56.400 -0.122 0.000 0.803 40 E CB -0.130 29.531 29.700 -0.066 0.000 0.750 40 E HN 0.407 nan 8.360 nan 0.000 0.448 41 V N 1.290 121.018 119.914 -0.310 0.000 2.307 41 V HA -0.256 3.866 4.120 0.002 0.000 0.245 41 V C 2.801 178.778 176.094 -0.194 0.000 1.045 41 V CA 2.365 64.498 62.300 -0.278 0.000 1.024 41 V CB -1.047 30.516 31.823 -0.433 0.000 0.651 41 V HN 0.527 nan 8.190 nan 0.000 0.449 42 T N -0.562 113.849 114.554 -0.237 0.000 2.788 42 T HA -0.287 4.064 4.350 0.002 0.000 0.268 42 T C 1.933 176.570 174.700 -0.104 0.000 1.044 42 T CA 1.668 63.669 62.100 -0.165 0.000 1.139 42 T CB -0.429 68.317 68.868 -0.204 0.000 0.867 42 T HN 0.461 nan 8.240 nan 0.000 0.454 43 R N 2.443 122.885 120.500 -0.096 0.000 2.073 43 R HA -0.113 4.228 4.340 0.002 0.000 0.234 43 R C 2.547 178.822 176.300 -0.041 0.000 1.134 43 R CA 1.880 57.949 56.100 -0.051 0.000 0.952 43 R CB -0.285 29.997 30.300 -0.031 0.000 0.850 43 R HN 0.652 nan 8.270 nan 0.000 0.433 44 K N 0.153 120.525 120.400 -0.047 0.000 2.366 44 K HA -0.051 4.270 4.320 0.002 0.000 0.198 44 K C 1.706 178.291 176.600 -0.024 0.000 1.044 44 K CA 1.032 57.302 56.287 -0.029 0.000 0.973 44 K CB 0.045 32.529 32.500 -0.026 0.000 0.767 44 K HN 0.300 nan 8.250 nan 0.000 0.475 45 L N 0.528 121.732 121.223 -0.032 0.000 2.529 45 L HA 0.193 4.534 4.340 0.002 0.000 0.223 45 L C 0.779 177.639 176.870 -0.018 0.000 1.113 45 L CA 0.449 55.280 54.840 -0.015 0.000 0.861 45 L CB -0.008 42.048 42.059 -0.005 0.000 1.012 45 L HN 0.578 nan 8.230 nan 0.000 0.461 46 G N 1.617 110.397 108.800 -0.033 0.000 2.212 46 G HA2 -0.258 3.703 3.960 0.002 0.000 0.255 46 G HA3 -0.258 3.703 3.960 0.002 0.000 0.255 46 G C -0.118 174.740 174.900 -0.069 0.000 1.062 46 G CA -0.204 44.873 45.100 -0.038 0.000 0.815 46 G HN 0.278 nan 8.290 nan 0.000 0.497 47 I N 0.955 121.466 120.570 -0.099 0.000 2.378 47 I HA 0.339 4.510 4.170 0.002 0.000 0.291 47 I C -1.916 174.104 176.117 -0.161 0.000 0.992 47 I CA -2.636 58.546 61.300 -0.197 0.000 1.154 47 I CB 1.973 39.831 38.000 -0.236 0.000 1.315 47 I HN -0.111 nan 8.210 nan 0.000 0.448 48 P HA 0.070 nan 4.420 nan 0.000 0.269 48 P C -1.461 175.774 177.300 -0.108 0.000 1.209 48 P CA 0.106 63.127 63.100 -0.132 0.000 0.776 48 P CB 0.358 31.966 31.700 -0.154 0.000 0.876 49 Y N 2.012 122.176 120.300 -0.226 0.000 2.441 49 Y HA 0.593 5.144 4.550 0.002 0.000 0.334 49 Y C -1.590 174.156 175.900 -0.258 0.000 1.061 49 Y CA -1.061 56.899 58.100 -0.233 0.000 1.032 49 Y CB 1.275 39.653 38.460 -0.138 0.000 1.266 49 Y HN 0.221 nan 8.280 nan 0.000 0.441 50 I N 7.126 127.051 120.570 -1.074 0.000 2.466 50 I HA 0.280 4.452 4.170 0.002 0.000 0.289 50 I C -1.144 174.310 176.117 -1.104 0.000 1.026 50 I CA -0.917 59.807 61.300 -0.959 0.000 1.078 50 I CB 1.607 39.097 38.000 -0.850 0.000 1.249 50 I HN 0.601 nan 8.210 nan 0.000 0.429 51 F N 7.815 127.219 119.950 -0.910 0.000 2.427 51 F HA 0.375 4.902 4.527 0.002 0.000 0.352 51 F C -0.006 175.652 175.800 -0.237 0.000 1.100 51 F CA -0.026 57.631 58.000 -0.572 0.000 1.191 51 F CB 0.595 39.441 39.000 -0.257 0.000 1.128 51 F HN 0.314 nan 8.300 nan 0.000 0.533 52 K N 5.388 125.109 120.400 -1.132 0.000 2.270 52 K HA 0.816 5.137 4.320 0.002 0.000 0.255 52 K C -1.874 174.238 176.600 -0.813 0.000 0.936 52 K CA -0.573 55.288 56.287 -0.709 0.000 0.809 52 K CB 1.509 33.694 32.500 -0.525 0.000 1.131 52 K HN 0.873 nan 8.250 nan 0.000 0.427 53 A N 2.147 124.833 122.820 -0.223 0.000 2.605 53 A HA 0.502 4.823 4.320 0.002 0.000 0.294 53 A C -1.395 176.301 177.584 0.186 0.000 1.062 53 A CA -0.700 51.316 52.037 -0.036 0.000 0.682 53 A CB 1.358 20.336 19.000 -0.036 0.000 1.278 53 A HN 0.569 nan 8.150 nan 0.000 0.410 54 S N 0.364 116.115 115.700 0.085 0.000 2.525 54 S HA 0.529 5.000 4.470 0.002 0.000 0.290 54 S C 0.551 175.171 174.600 0.033 0.000 1.152 54 S CA -0.229 57.969 58.200 -0.003 0.000 1.072 54 S CB 0.449 63.610 63.200 -0.064 0.000 1.027 54 S HN 0.917 nan 8.310 nan 0.000 0.500 55 F N -0.385 119.680 119.950 0.191 0.000 2.615 55 F HA 0.419 4.947 4.527 0.002 0.000 0.297 55 F C 0.011 175.867 175.800 0.093 0.000 1.124 55 F CA -0.269 57.809 58.000 0.129 0.000 1.451 55 F CB -0.029 39.072 39.000 0.168 0.000 1.103 55 F HN 0.237 nan 8.300 nan 0.000 0.569 56 D N 0.241 120.560 120.400 -0.136 0.000 2.738 56 D HA 0.175 4.816 4.640 0.002 0.000 0.237 56 D C -1.157 175.088 176.300 -0.092 0.000 1.123 56 D CA -0.548 53.425 54.000 -0.045 0.000 0.856 56 D CB 2.282 43.053 40.800 -0.047 0.000 1.552 56 D HN -0.165 nan 8.370 nan 0.000 0.480 57 K N 0.972 121.347 120.400 -0.042 0.000 2.300 57 K HA 0.561 4.882 4.320 0.002 0.000 0.264 57 K C 0.665 177.217 176.600 -0.080 0.000 1.083 57 K CA -0.211 56.050 56.287 -0.043 0.000 0.958 57 K CB 0.367 32.862 32.500 -0.008 0.000 1.318 57 K HN 0.542 nan 8.250 nan 0.000 0.448 58 A N 3.346 126.084 122.820 -0.137 0.000 1.897 58 A HA 0.011 4.332 4.320 0.002 0.000 0.215 58 A C 1.219 178.727 177.584 -0.128 0.000 1.181 58 A CA 1.162 53.091 52.037 -0.181 0.000 0.620 58 A CB -0.334 18.491 19.000 -0.292 0.000 0.821 58 A HN 0.694 nan 8.150 nan 0.000 0.443 59 N N 0.619 119.245 118.700 -0.122 0.000 2.500 59 N HA 0.308 5.049 4.740 0.002 0.000 0.236 59 N C -0.934 174.538 175.510 -0.064 0.000 1.022 59 N CA -0.207 52.775 53.050 -0.114 0.000 0.935 59 N CB 0.202 38.598 38.487 -0.153 0.000 1.147 59 N HN 0.222 nan 8.380 nan 0.000 0.512 60 R N 1.038 121.508 120.500 -0.050 0.000 2.474 60 R HA 0.287 4.629 4.340 0.002 0.000 0.295 60 R C 1.586 177.876 176.300 -0.017 0.000 0.980 60 R CA -0.516 55.569 56.100 -0.025 0.000 0.934 60 R CB 1.041 31.329 30.300 -0.020 0.000 1.101 60 R HN 0.676 nan 8.270 nan 0.000 0.469 61 S N 0.737 116.435 115.700 -0.003 0.000 2.392 61 S HA -0.186 4.285 4.470 0.002 0.000 0.225 61 S C 1.084 175.689 174.600 0.008 0.000 1.041 61 S CA 1.072 59.274 58.200 0.003 0.000 1.100 61 S CB -0.256 62.951 63.200 0.012 0.000 1.029 61 S HN 0.464 nan 8.310 nan 0.000 0.424 62 S N 0.223 115.937 115.700 0.022 0.000 2.722 62 S HA 0.549 5.021 4.470 0.002 0.000 0.292 62 S C 1.100 175.710 174.600 0.017 0.000 1.135 62 S CA -0.416 57.808 58.200 0.040 0.000 1.003 62 S CB 0.890 64.141 63.200 0.085 0.000 1.067 62 S HN 0.504 nan 8.310 nan 0.000 0.546 63 I N -0.146 120.424 120.570 -0.001 0.000 3.334 63 I HA 0.139 4.310 4.170 0.002 0.000 0.282 63 I C 0.915 176.922 176.117 -0.183 0.000 1.313 63 I CA 1.332 62.572 61.300 -0.100 0.000 1.396 63 I CB -0.338 37.571 38.000 -0.152 0.000 1.054 63 I HN 0.606 nan 8.210 nan 0.000 0.495 64 H N -0.315 118.754 119.070 -0.000 0.000 2.986 64 H HA 0.365 4.921 4.556 0.001 0.000 0.267 64 H C 0.928 176.259 175.328 0.005 0.000 1.072 64 H CA -0.127 55.923 56.048 0.003 0.000 1.202 64 H CB 0.574 30.338 29.762 0.003 0.000 1.535 64 H HN 0.254 nan 8.280 nan 0.000 0.522 65 S N -0.307 115.451 115.700 0.096 0.000 2.600 65 S HA 0.158 4.629 4.470 0.002 0.000 0.265 65 S C 0.254 174.882 174.600 0.048 0.000 1.325 65 S CA -0.063 58.176 58.200 0.064 0.000 1.002 65 S CB 0.086 63.311 63.200 0.041 0.000 0.921 65 S HN 0.424 nan 8.310 nan 0.000 0.554 66 Y N 1.496 121.822 120.300 0.042 0.000 2.805 66 Y HA 0.165 4.716 4.550 0.002 0.000 0.337 66 Y C 1.453 177.372 175.900 0.031 0.000 1.252 66 Y CA 0.377 58.500 58.100 0.037 0.000 1.515 66 Y CB -0.464 38.017 38.460 0.036 0.000 1.305 66 Y HN 0.866 nan 8.280 nan 0.000 0.600 67 R N 1.828 122.348 120.500 0.034 0.000 2.344 67 R HA 0.512 4.853 4.340 0.002 0.000 0.209 67 R C 0.703 177.029 176.300 0.044 0.000 0.886 67 R CA 0.602 56.720 56.100 0.030 0.000 1.040 67 R CB 0.261 30.579 30.300 0.031 0.000 1.114 67 R HN 2.195 nan 8.270 nan 0.000 0.547 68 G N 0.489 109.322 108.800 0.054 0.000 2.541 68 G HA2 -0.223 3.738 3.960 0.002 0.000 0.686 68 G HA3 -0.223 3.738 3.960 0.002 0.000 0.686 68 G C -0.068 174.884 174.900 0.087 0.000 1.286 68 G CA -0.324 44.819 45.100 0.072 0.000 0.894 68 G HN 0.023 nan 8.290 nan 0.000 0.575 69 V N 1.474 121.446 119.914 0.096 0.000 3.510 69 V HA 0.457 4.579 4.120 0.002 0.000 0.270 69 V C 1.828 177.984 176.094 0.104 0.000 1.201 69 V CA 2.614 64.964 62.300 0.082 0.000 1.166 69 V CB -1.077 30.783 31.823 0.062 0.000 0.825 69 V HN 2.839 nan 8.190 nan 0.000 0.484 70 G N -0.511 108.388 108.800 0.165 0.000 2.855 70 G HA2 -0.293 3.668 3.960 0.002 0.000 0.352 70 G HA3 -0.293 3.668 3.960 0.002 0.000 0.352 70 G C 0.252 175.240 174.900 0.146 0.000 1.415 70 G CA 0.084 45.300 45.100 0.195 0.000 0.871 70 G HN 0.620 nan 8.290 nan 0.000 0.543 71 L N -0.193 121.036 121.223 0.011 0.000 2.056 71 L HA 0.244 4.586 4.340 0.002 0.000 0.207 71 L C 3.273 180.019 176.870 -0.206 0.000 1.078 71 L CA 2.962 57.564 54.840 -0.396 0.000 0.749 71 L CB -0.750 41.058 42.059 -0.419 0.000 0.901 71 L HN 1.149 nan 8.230 nan 0.000 0.433 72 E N 0.099 120.254 120.200 -0.075 0.000 2.077 72 E HA -0.228 4.123 4.350 0.002 0.000 0.193 72 E C 1.988 178.581 176.600 -0.011 0.000 0.989 72 E CA 1.752 58.130 56.400 -0.036 0.000 0.800 72 E CB -1.167 28.528 29.700 -0.007 0.000 0.746 72 E HN 0.764 nan 8.360 nan 0.000 0.452 73 E N 0.002 120.206 120.200 0.008 0.000 2.452 73 E HA 0.381 4.732 4.350 0.002 0.000 0.197 73 E C 2.350 178.968 176.600 0.028 0.000 1.022 73 E CA 0.821 57.234 56.400 0.021 0.000 0.890 73 E CB -0.493 29.222 29.700 0.026 0.000 0.918 73 E HN 0.564 nan 8.360 nan 0.000 0.496 74 G N 0.821 109.649 108.800 0.046 0.000 2.404 74 G HA2 -0.148 3.813 3.960 0.002 0.000 0.215 74 G HA3 -0.148 3.813 3.960 0.002 0.000 0.215 74 G C 1.788 176.752 174.900 0.106 0.000 1.174 74 G CA 1.072 46.224 45.100 0.086 0.000 0.780 74 G HN 0.432 nan 8.290 nan 0.000 0.537 75 L N 0.042 121.341 121.223 0.125 0.000 2.056 75 L HA -0.025 4.316 4.340 0.002 0.000 0.207 75 L C 2.965 179.940 176.870 0.175 0.000 1.078 75 L CA 1.012 55.987 54.840 0.225 0.000 0.749 75 L CB -0.333 41.775 42.059 0.082 0.000 0.901 75 L HN 0.149 nan 8.230 nan 0.000 0.433 76 K N 0.452 120.902 120.400 0.083 0.000 2.059 76 K HA -0.224 4.097 4.320 0.002 0.000 0.212 76 K C 2.046 178.680 176.600 0.057 0.000 1.050 76 K CA 1.659 57.980 56.287 0.057 0.000 0.927 76 K CB -0.405 32.113 32.500 0.029 0.000 0.714 76 K HN 0.305 nan 8.250 nan 0.000 0.447 77 I N 0.014 120.597 120.570 0.021 0.000 2.286 77 I HA -0.249 3.922 4.170 0.002 0.000 0.248 77 I C 2.144 178.265 176.117 0.006 0.000 1.115 77 I CA 1.287 62.569 61.300 -0.032 0.000 1.392 77 I CB -0.280 37.651 38.000 -0.115 0.000 1.065 77 I HN 0.070 nan 8.210 nan 0.000 0.418 78 F N 1.250 121.254 119.950 0.091 0.000 2.134 78 F HA -0.214 4.314 4.527 0.002 0.000 0.299 78 F C 2.532 178.367 175.800 0.058 0.000 1.097 78 F CA 1.248 59.309 58.000 0.103 0.000 1.264 78 F CB -0.246 38.831 39.000 0.128 0.000 1.001 78 F HN 0.069 nan 8.300 nan 0.000 0.479 79 E N 0.403 120.741 120.200 0.230 0.000 2.110 79 E HA -0.245 4.106 4.350 0.002 0.000 0.193 79 E C 2.466 179.112 176.600 0.076 0.000 0.988 79 E CA 1.518 57.993 56.400 0.124 0.000 0.804 79 E CB -0.305 29.445 29.700 0.083 0.000 0.745 79 E HN 0.461 nan 8.360 nan 0.000 0.458 80 K N 1.126 121.560 120.400 0.056 0.000 2.025 80 K HA -0.085 4.237 4.320 0.002 0.000 0.207 80 K C 2.210 178.810 176.600 0.001 0.000 1.049 80 K CA 1.397 57.687 56.287 0.006 0.000 0.933 80 K CB -1.249 31.244 32.500 -0.012 0.000 0.714 80 K HN -0.005 nan 8.250 nan 0.000 0.438 81 V N 1.994 121.939 119.914 0.052 0.000 2.287 81 V HA -0.330 3.791 4.120 0.002 0.000 0.248 81 V C 2.519 178.707 176.094 0.156 0.000 1.053 81 V CA 2.382 64.747 62.300 0.109 0.000 1.027 81 V CB -0.386 31.456 31.823 0.033 0.000 0.646 81 V HN 0.604 nan 8.190 nan 0.000 0.447 82 K N 0.226 120.699 120.400 0.122 0.000 2.057 82 K HA -0.086 4.235 4.320 0.002 0.000 0.206 82 K C 2.331 178.958 176.600 0.045 0.000 1.050 82 K CA 1.452 57.798 56.287 0.098 0.000 0.935 82 K CB -0.453 32.098 32.500 0.085 0.000 0.715 82 K HN 0.470 nan 8.250 nan 0.000 0.439 83 A N 2.031 124.855 122.820 0.007 0.000 1.858 83 A HA -0.249 4.073 4.320 0.002 0.000 0.216 83 A C 2.200 179.725 177.584 -0.100 0.000 1.190 83 A CA 1.886 53.902 52.037 -0.035 0.000 0.617 83 A CB -0.571 18.405 19.000 -0.040 0.000 0.827 83 A HN 0.452 nan 8.150 nan 0.000 0.443 84 E N -1.331 118.749 120.200 -0.200 0.000 2.051 84 E HA -0.170 4.181 4.350 0.002 0.000 0.192 84 E C 1.467 177.781 176.600 -0.476 0.000 0.991 84 E CA 1.673 57.804 56.400 -0.448 0.000 0.799 84 E CB -0.224 29.003 29.700 -0.789 0.000 0.748 84 E HN 0.654 nan 8.360 nan 0.000 0.449 85 F N -1.012 118.932 119.950 -0.011 0.000 2.717 85 F HA 0.334 4.862 4.527 0.002 0.000 0.295 85 F C 1.358 177.163 175.800 0.008 0.000 1.117 85 F CA 0.195 58.196 58.000 0.002 0.000 1.361 85 F CB 0.964 39.970 39.000 0.010 0.000 1.112 85 F HN 0.182 nan 8.300 nan 0.000 0.594 86 G N 2.694 111.577 108.800 0.138 0.000 2.295 86 G HA2 -0.299 3.663 3.960 0.002 0.000 0.287 86 G HA3 -0.299 3.663 3.960 0.002 0.000 0.287 86 G C 0.027 174.978 174.900 0.085 0.000 1.055 86 G CA 0.560 45.709 45.100 0.082 0.000 0.922 86 G HN 0.517 nan 8.290 nan 0.000 0.503 87 I N -3.271 117.360 120.570 0.103 0.000 3.023 87 I HA 0.890 5.061 4.170 0.002 0.000 0.312 87 I C -2.373 173.744 176.117 -0.000 0.000 1.056 87 I CA -3.406 57.916 61.300 0.038 0.000 1.033 87 I CB 1.926 39.947 38.000 0.036 0.000 1.233 87 I HN -0.101 nan 8.210 nan 0.000 0.462 88 P HA 0.379 nan 4.420 nan 0.000 0.278 88 P C -0.862 176.385 177.300 -0.089 0.000 1.258 88 P CA -0.377 62.675 63.100 -0.081 0.000 0.811 88 P CB 1.379 33.006 31.700 -0.121 0.000 1.063 89 V N -0.897 118.979 119.914 -0.064 0.000 3.130 89 V HA 0.743 4.864 4.120 0.002 0.000 0.310 89 V C -0.973 175.041 176.094 -0.133 0.000 1.158 89 V CA -1.042 61.234 62.300 -0.040 0.000 1.029 89 V CB 2.191 34.070 31.823 0.095 0.000 1.057 89 V HN 0.541 nan 8.190 nan 0.000 0.436 90 I N 1.427 121.921 120.570 -0.128 0.000 2.607 90 I HA 0.772 4.943 4.170 0.002 0.000 0.290 90 I C -0.841 175.230 176.117 -0.078 0.000 1.129 90 I CA 0.158 61.406 61.300 -0.087 0.000 1.042 90 I CB 2.074 40.101 38.000 0.044 0.000 1.242 90 I HN 1.094 nan 8.210 nan 0.000 0.421 91 T N 4.399 118.914 114.554 -0.066 0.000 2.843 91 T HA 0.421 4.772 4.350 0.002 0.000 0.302 91 T C -1.798 172.916 174.700 0.024 0.000 1.232 91 T CA -0.646 61.478 62.100 0.040 0.000 1.009 91 T CB 1.349 70.309 68.868 0.153 0.000 1.254 91 T HN 0.697 nan 8.240 nan 0.000 0.504 92 D N 1.734 122.123 120.400 -0.018 0.000 2.225 92 D HA 0.510 5.151 4.640 0.002 0.000 0.249 92 D C 0.275 176.515 176.300 -0.101 0.000 1.052 92 D CA -0.518 53.421 54.000 -0.101 0.000 0.909 92 D CB 1.316 42.032 40.800 -0.140 0.000 1.186 92 D HN 0.501 nan 8.370 nan 0.000 0.431 93 V N -1.718 118.112 119.914 -0.140 0.000 2.864 93 V HA 0.477 4.598 4.120 0.002 0.000 0.314 93 V C -0.093 175.841 176.094 -0.266 0.000 1.073 93 V CA -0.624 61.672 62.300 -0.005 0.000 0.956 93 V CB 2.188 34.053 31.823 0.070 0.000 1.023 93 V HN 0.752 nan 8.190 nan 0.000 0.435 94 H N -0.085 118.993 119.070 0.013 0.000 3.400 94 H HA 0.297 4.854 4.556 0.002 0.000 0.251 94 H C -0.347 174.970 175.328 -0.019 0.000 1.040 94 H CA 0.618 56.658 56.048 -0.013 0.000 1.175 94 H CB 1.377 31.173 29.762 0.056 0.000 1.487 94 H HN 0.744 nan 8.280 nan 0.000 0.505 95 E N 1.080 121.310 120.200 0.050 0.000 2.222 95 E HA 0.177 4.528 4.350 0.002 0.000 0.267 95 E C -2.161 174.348 176.600 -0.151 0.000 0.884 95 E CA -1.728 54.637 56.400 -0.058 0.000 0.764 95 E CB 2.496 32.103 29.700 -0.155 0.000 1.169 95 E HN 0.091 nan 8.360 nan 0.000 0.413 96 P HA -0.263 nan 4.420 nan 0.000 0.216 96 P C 1.498 178.784 177.300 -0.024 0.000 1.150 96 P CA 1.646 64.730 63.100 -0.027 0.000 0.843 96 P CB -0.110 31.603 31.700 0.022 0.000 0.787 97 H N -0.384 118.711 119.070 0.041 0.000 2.421 97 H HA -0.057 4.500 4.556 0.002 0.000 0.298 97 H C 1.484 176.836 175.328 0.039 0.000 1.087 97 H CA 1.055 57.124 56.048 0.035 0.000 1.330 97 H CB -0.913 28.868 29.762 0.033 0.000 1.388 97 H HN 0.220 nan 8.280 nan 0.000 0.526 98 Q N 0.263 119.795 119.800 -0.446 0.000 2.291 98 Q HA -0.057 4.284 4.340 0.002 0.000 0.206 98 Q C 2.486 178.458 176.000 -0.048 0.000 0.976 98 Q CA 1.136 56.820 55.803 -0.198 0.000 0.875 98 Q CB -0.014 28.624 28.738 -0.167 0.000 0.927 98 Q HN 0.480 nan 8.270 nan 0.000 0.450 99 C N 0.055 119.335 119.300 -0.033 0.000 2.453 99 C HA -0.140 4.321 4.460 0.002 0.000 0.277 99 C C 2.619 177.617 174.990 0.012 0.000 1.262 99 C CA 0.883 59.903 59.018 0.002 0.000 1.718 99 C CB -0.600 27.144 27.740 0.006 0.000 2.031 99 C HN 0.522 nan 8.230 nan 0.000 0.480 100 Q N 1.030 120.840 119.800 0.016 0.000 2.083 100 Q HA -0.054 4.287 4.340 0.002 0.000 0.198 100 Q C -0.332 175.674 176.000 0.011 0.000 0.969 100 Q CA 2.012 57.825 55.803 0.017 0.000 0.838 100 Q CB -1.032 27.720 28.738 0.023 0.000 0.900 100 Q HN 0.472 nan 8.270 nan 0.000 0.436 101 P HA -0.116 nan 4.420 nan 0.000 0.218 101 P C 1.042 178.332 177.300 -0.016 0.000 1.149 101 P CA 1.039 64.138 63.100 -0.001 0.000 0.817 101 P CB 0.087 31.788 31.700 0.001 0.000 0.785 102 V N 0.794 120.697 119.914 -0.019 0.000 2.407 102 V HA -0.112 4.009 4.120 0.002 0.000 0.245 102 V C 2.772 178.854 176.094 -0.020 0.000 1.041 102 V CA 1.905 64.193 62.300 -0.019 0.000 1.040 102 V CB -1.600 30.242 31.823 0.030 0.000 0.671 102 V HN 0.082 nan 8.190 nan 0.000 0.455 103 A N -0.543 122.272 122.820 -0.008 0.000 2.125 103 A HA -0.169 4.152 4.320 0.002 0.000 0.219 103 A C 2.107 179.682 177.584 -0.015 0.000 1.156 103 A CA 1.265 53.294 52.037 -0.012 0.000 0.671 103 A CB -0.340 18.661 19.000 0.002 0.000 0.794 103 A HN 0.502 nan 8.150 nan 0.000 0.459 104 E N -0.338 119.856 120.200 -0.010 0.000 2.110 104 E HA -0.114 4.237 4.350 0.002 0.000 0.193 104 E C 1.940 178.534 176.600 -0.009 0.000 0.988 104 E CA 1.539 57.936 56.400 -0.005 0.000 0.804 104 E CB -0.227 29.473 29.700 0.000 0.000 0.745 104 E HN 0.449 nan 8.360 nan 0.000 0.458 105 V N -0.317 119.586 119.914 -0.019 0.000 3.048 105 V HA 0.022 4.143 4.120 0.002 0.000 0.241 105 V C 0.949 177.001 176.094 -0.070 0.000 1.129 105 V CA 0.320 62.611 62.300 -0.016 0.000 1.128 105 V CB 0.630 32.466 31.823 0.021 0.000 0.849 105 V HN 0.098 nan 8.190 nan 0.000 0.475 106 C N 1.717 120.940 119.300 -0.127 0.000 2.307 106 C HA 0.296 4.757 4.460 0.002 0.000 0.340 106 C C 1.484 176.400 174.990 -0.124 0.000 1.275 106 C CA -0.728 58.157 59.018 -0.220 0.000 1.811 106 C CB 0.329 27.869 27.740 -0.334 0.000 2.372 106 C HN 0.582 nan 8.230 nan 0.000 0.531 107 D N 1.227 121.562 120.400 -0.108 0.000 2.097 107 D HA -0.060 4.581 4.640 0.002 0.000 0.195 107 D C 0.358 176.630 176.300 -0.046 0.000 0.989 107 D CA 1.323 55.285 54.000 -0.062 0.000 0.827 107 D CB 0.057 40.823 40.800 -0.056 0.000 0.966 107 D HN 0.392 nan 8.370 nan 0.000 0.456 108 V N 1.818 121.702 119.914 -0.049 0.000 2.459 108 V HA 0.358 4.479 4.120 0.002 0.000 0.295 108 V C 0.019 176.092 176.094 -0.034 0.000 1.029 108 V CA -0.980 61.310 62.300 -0.017 0.000 0.874 108 V CB 1.611 33.464 31.823 0.050 0.000 0.985 108 V HN 0.086 nan 8.190 nan 0.000 0.438 109 I N 1.832 122.385 120.570 -0.028 0.000 2.493 109 I HA 0.742 4.913 4.170 0.002 0.000 0.298 109 I C -0.511 175.584 176.117 -0.037 0.000 0.998 109 I CA -0.655 60.631 61.300 -0.023 0.000 1.137 109 I CB 1.678 39.675 38.000 -0.006 0.000 1.310 109 I HN 0.700 nan 8.210 nan 0.000 0.445 110 Q N 4.635 124.408 119.800 -0.045 0.000 2.322 110 Q HA 0.448 4.789 4.340 0.002 0.000 0.265 110 Q C -1.582 174.339 176.000 -0.131 0.000 0.985 110 Q CA -0.976 54.781 55.803 -0.077 0.000 0.849 110 Q CB 2.293 31.005 28.738 -0.044 0.000 1.274 110 Q HN 0.795 nan 8.270 nan 0.000 0.449 111 L N 7.120 128.262 121.223 -0.135 0.000 2.283 111 L HA 0.465 4.807 4.340 0.002 0.000 0.287 111 L C -2.471 174.251 176.870 -0.247 0.000 1.073 111 L CA -1.677 53.064 54.840 -0.167 0.000 0.822 111 L CB 0.627 42.651 42.059 -0.059 0.000 1.186 111 L HN 0.560 nan 8.230 nan 0.000 0.436 112 P HA 0.109 nan 4.420 nan 0.000 0.269 112 P C 0.032 177.114 177.300 -0.365 0.000 1.215 112 P CA 0.052 62.909 63.100 -0.405 0.000 0.780 112 P CB 0.746 32.041 31.700 -0.676 0.000 0.898 113 A N 2.436 125.141 122.820 -0.192 0.000 1.972 113 A HA -0.170 4.151 4.320 0.002 0.000 0.219 113 A C 1.623 179.189 177.584 -0.029 0.000 1.169 113 A CA 1.544 53.509 52.037 -0.120 0.000 0.635 113 A CB -1.591 17.364 19.000 -0.076 0.000 0.810 113 A HN 0.706 nan 8.150 nan 0.000 0.446 114 F N -2.159 117.802 119.950 0.019 0.000 2.811 114 F HA 0.371 4.898 4.527 0.002 0.000 0.301 114 F C 0.917 176.778 175.800 0.102 0.000 1.151 114 F CA 0.223 58.293 58.000 0.116 0.000 1.412 114 F CB -0.101 38.961 39.000 0.103 0.000 1.113 114 F HN 0.023 nan 8.300 nan 0.000 0.579 115 L N 0.349 121.321 121.223 -0.419 0.000 2.959 115 L HA 0.445 4.786 4.340 0.002 0.000 0.259 115 L C 2.069 178.843 176.870 -0.160 0.000 1.185 115 L CA 0.260 54.904 54.840 -0.327 0.000 0.998 115 L CB 0.143 41.860 42.059 -0.571 0.000 1.337 115 L HN 0.247 nan 8.230 nan 0.000 0.555 116 A N 0.390 123.149 122.820 -0.101 0.000 2.119 116 A HA -0.060 4.261 4.320 0.002 0.000 0.217 116 A C 2.128 179.700 177.584 -0.021 0.000 1.153 116 A CA 0.990 52.989 52.037 -0.064 0.000 0.692 116 A CB -0.194 18.759 19.000 -0.080 0.000 0.799 116 A HN 0.371 nan 8.150 nan 0.000 0.458 117 R N -0.746 119.759 120.500 0.008 0.000 2.362 117 R HA 0.112 4.454 4.340 0.002 0.000 0.227 117 R C 0.526 176.820 176.300 -0.009 0.000 0.905 117 R CA -0.113 55.996 56.100 0.016 0.000 1.067 117 R CB 0.145 30.485 30.300 0.067 0.000 1.078 117 R HN 0.564 nan 8.270 nan 0.000 0.516 118 Q N 1.375 121.159 119.800 -0.028 0.000 2.381 118 Q HA 0.040 4.381 4.340 0.002 0.000 0.243 118 Q C 0.017 175.977 176.000 -0.066 0.000 1.154 118 Q CA 0.075 55.856 55.803 -0.035 0.000 0.899 118 Q CB 0.864 29.580 28.738 -0.036 0.000 1.396 118 Q HN 0.057 nan 8.270 nan 0.000 0.485 119 T N 3.130 117.646 114.554 -0.062 0.000 2.788 119 T HA -0.147 4.204 4.350 0.002 0.000 0.268 119 T C 0.709 175.349 174.700 -0.100 0.000 1.044 119 T CA 1.362 63.407 62.100 -0.092 0.000 1.139 119 T CB 0.006 68.834 68.868 -0.067 0.000 0.867 119 T HN 0.588 nan 8.240 nan 0.000 0.454 120 D N 0.883 121.245 120.400 -0.063 0.000 2.116 120 D HA -0.070 4.571 4.640 0.002 0.000 0.193 120 D C 1.935 178.196 176.300 -0.065 0.000 0.998 120 D CA 0.748 54.718 54.000 -0.050 0.000 0.836 120 D CB -0.423 40.366 40.800 -0.018 0.000 0.951 120 D HN 0.181 nan 8.370 nan 0.000 0.449 121 L N 0.198 121.379 121.223 -0.071 0.000 2.156 121 L HA -0.053 4.288 4.340 0.002 0.000 0.208 121 L C 2.156 178.962 176.870 -0.106 0.000 1.095 121 L CA 0.988 55.785 54.840 -0.072 0.000 0.770 121 L CB -0.324 41.691 42.059 -0.074 0.000 0.914 121 L HN -0.118 nan 8.230 nan 0.000 0.439 122 V N -1.202 118.597 119.914 -0.191 0.000 2.255 122 V HA -0.299 3.822 4.120 0.002 0.000 0.247 122 V C 2.497 178.325 176.094 -0.443 0.000 1.051 122 V CA 1.829 63.862 62.300 -0.445 0.000 1.018 122 V CB -0.553 30.920 31.823 -0.584 0.000 0.641 122 V HN 0.298 nan 8.190 nan 0.000 0.445 123 V N 0.119 119.868 119.914 -0.274 0.000 2.343 123 V HA -0.253 3.869 4.120 0.002 0.000 0.247 123 V C 2.634 178.671 176.094 -0.096 0.000 1.051 123 V CA 2.067 64.257 62.300 -0.183 0.000 1.036 123 V CB -1.017 30.736 31.823 -0.116 0.000 0.654 123 V HN 0.572 nan 8.190 nan 0.000 0.451 124 A N -0.870 121.910 122.820 -0.066 0.000 1.929 124 A HA -0.152 4.169 4.320 0.002 0.000 0.216 124 A C 2.229 179.820 177.584 0.011 0.000 1.176 124 A CA 1.782 53.808 52.037 -0.019 0.000 0.628 124 A CB -0.393 18.600 19.000 -0.013 0.000 0.816 124 A HN 0.480 nan 8.150 nan 0.000 0.444 125 M N -0.486 119.131 119.600 0.028 0.000 2.086 125 M HA -0.141 4.340 4.480 0.002 0.000 0.261 125 M C 2.575 178.971 176.300 0.160 0.000 1.067 125 M CA 1.472 56.839 55.300 0.111 0.000 1.116 125 M CB -0.490 32.237 32.600 0.213 0.000 1.348 125 M HN 0.469 nan 8.290 nan 0.000 0.407 126 A N 1.055 123.976 122.820 0.169 0.000 1.940 126 A HA -0.193 4.128 4.320 0.002 0.000 0.219 126 A C 2.350 179.998 177.584 0.106 0.000 1.176 126 A CA 2.537 54.699 52.037 0.208 0.000 0.631 126 A CB -1.066 18.001 19.000 0.112 0.000 0.814 126 A HN 0.502 nan 8.150 nan 0.000 0.446 127 K N -0.245 120.188 120.400 0.054 0.000 2.439 127 K HA -0.026 4.295 4.320 0.002 0.000 0.197 127 K C 1.903 178.527 176.600 0.038 0.000 1.041 127 K CA 1.905 58.214 56.287 0.037 0.000 0.970 127 K CB -1.641 30.870 32.500 0.018 0.000 0.773 127 K HN 0.876 nan 8.250 nan 0.000 0.479 128 T N -3.915 110.666 114.554 0.045 0.000 2.995 128 T HA 0.201 4.552 4.350 0.002 0.000 0.269 128 T C 2.029 176.750 174.700 0.034 0.000 1.091 128 T CA 1.273 63.394 62.100 0.035 0.000 1.128 128 T CB -0.338 68.549 68.868 0.032 0.000 0.891 128 T HN 1.370 nan 8.240 nan 0.000 0.492 129 G N 1.378 110.206 108.800 0.047 0.000 2.189 129 G HA2 -0.298 3.663 3.960 0.002 0.000 0.267 129 G HA3 -0.298 3.663 3.960 0.002 0.000 0.267 129 G C 0.056 174.975 174.900 0.030 0.000 0.975 129 G CA 0.208 45.333 45.100 0.042 0.000 0.644 129 G HN 0.683 nan 8.290 nan 0.000 0.537 130 N N -0.406 118.309 118.700 0.025 0.000 2.399 130 N HA 0.423 5.164 4.740 0.002 0.000 0.250 130 N C 0.713 176.221 175.510 -0.003 0.000 1.272 130 N CA -0.090 52.965 53.050 0.008 0.000 0.928 130 N CB 0.781 39.269 38.487 0.002 0.000 1.158 130 N HN 0.165 nan 8.380 nan 0.000 0.463 131 V N 1.234 121.140 119.914 -0.013 0.000 2.599 131 V HA 0.069 4.190 4.120 0.002 0.000 0.300 131 V C 0.117 176.179 176.094 -0.053 0.000 1.034 131 V CA -0.005 62.278 62.300 -0.028 0.000 1.115 131 V CB 0.329 32.148 31.823 -0.006 0.000 0.934 131 V HN 0.257 nan 8.190 nan 0.000 0.485 132 V N 4.282 124.125 119.914 -0.117 0.000 2.540 132 V HA 0.385 4.506 4.120 0.002 0.000 0.302 132 V C -0.081 175.893 176.094 -0.201 0.000 1.035 132 V CA -0.833 61.357 62.300 -0.184 0.000 0.873 132 V CB 1.945 33.546 31.823 -0.370 0.000 0.992 132 V HN 0.901 nan 8.190 nan 0.000 0.428 133 N N 4.238 122.848 118.700 -0.151 0.000 2.457 133 N HA 0.447 5.189 4.740 0.002 0.000 0.250 133 N C -0.775 174.623 175.510 -0.187 0.000 0.982 133 N CA -0.306 52.651 53.050 -0.155 0.000 0.941 133 N CB 0.724 39.153 38.487 -0.098 0.000 1.120 133 N HN 0.623 nan 8.380 nan 0.000 0.505 134 I N 3.408 123.849 120.570 -0.215 0.000 2.301 134 I HA 0.164 4.336 4.170 0.002 0.000 0.292 134 I C 0.463 176.476 176.117 -0.173 0.000 1.046 134 I CA -0.661 60.525 61.300 -0.190 0.000 1.282 134 I CB 0.609 38.490 38.000 -0.198 0.000 1.409 134 I HN 0.165 nan 8.210 nan 0.000 0.484 135 K N 6.549 126.840 120.400 -0.181 0.000 2.349 135 K HA 0.140 4.461 4.320 0.002 0.000 0.288 135 K C -0.052 176.439 176.600 -0.181 0.000 1.058 135 K CA -0.384 55.784 56.287 -0.197 0.000 0.953 135 K CB 0.991 33.361 32.500 -0.217 0.000 0.997 135 K HN 0.457 nan 8.250 nan 0.000 0.477 136 K N 4.979 125.274 120.400 -0.175 0.000 2.383 136 K HA 0.094 4.415 4.320 0.002 0.000 0.286 136 K C -2.326 174.124 176.600 -0.250 0.000 1.051 136 K CA -1.336 54.835 56.287 -0.194 0.000 0.974 136 K CB 0.345 32.741 32.500 -0.173 0.000 0.968 136 K HN 0.148 nan 8.250 nan 0.000 0.475 137 P HA -0.116 nan 4.420 nan 0.000 0.265 137 P C -0.325 176.650 177.300 -0.541 0.000 1.187 137 P CA 0.139 62.856 63.100 -0.639 0.000 0.766 137 P CB 0.643 31.603 31.700 -1.233 0.000 0.820 138 Q N 2.349 121.930 119.800 -0.365 0.000 2.364 138 Q HA -0.134 4.207 4.340 0.002 0.000 0.207 138 Q C 0.904 176.880 176.000 -0.040 0.000 0.970 138 Q CA 1.457 57.191 55.803 -0.114 0.000 0.888 138 Q CB -0.715 28.046 28.738 0.039 0.000 0.951 138 Q HN 0.554 nan 8.270 nan 0.000 0.469 139 F N -0.950 119.010 119.950 0.017 0.000 2.754 139 F HA 0.334 4.862 4.527 0.002 0.000 0.297 139 F C 0.400 176.201 175.800 0.001 0.000 1.122 139 F CA -0.936 57.073 58.000 0.015 0.000 1.400 139 F CB 0.048 39.062 39.000 0.022 0.000 1.117 139 F HN -0.032 nan 8.300 nan 0.000 0.587 140 L N 2.145 123.210 121.223 -0.264 0.000 2.292 140 L HA 0.423 4.764 4.340 0.002 0.000 0.284 140 L C 0.544 177.354 176.870 -0.099 0.000 1.065 140 L CA -0.790 53.963 54.840 -0.146 0.000 0.806 140 L CB 1.024 42.935 42.059 -0.245 0.000 1.175 140 L HN 0.253 nan 8.230 nan 0.000 0.431 141 S N 5.460 121.131 115.700 -0.048 0.000 2.572 141 S HA 0.305 4.776 4.470 0.002 0.000 0.279 141 S C -1.652 172.901 174.600 -0.077 0.000 1.341 141 S CA -0.696 57.471 58.200 -0.055 0.000 1.043 141 S CB 0.561 63.744 63.200 -0.028 0.000 0.887 141 S HN 0.660 nan 8.310 nan 0.000 0.516 142 P HA -0.114 nan 4.420 nan 0.000 0.218 142 P C 1.399 178.658 177.300 -0.069 0.000 1.148 142 P CA 1.530 64.569 63.100 -0.103 0.000 0.822 142 P CB -0.383 31.242 31.700 -0.126 0.000 0.784 143 S N -1.485 114.184 115.700 -0.051 0.000 2.607 143 S HA -0.022 4.449 4.470 0.002 0.000 0.224 143 S C 1.778 176.362 174.600 -0.025 0.000 0.969 143 S CA 0.304 58.485 58.200 -0.032 0.000 0.927 143 S CB -0.696 62.489 63.200 -0.024 0.000 0.772 143 S HN 0.112 nan 8.310 nan 0.000 0.533 144 Q N 0.103 119.884 119.800 -0.032 0.000 2.408 144 Q HA 0.256 4.597 4.340 0.002 0.000 0.205 144 Q C 1.542 177.525 176.000 -0.029 0.000 0.919 144 Q CA 0.204 55.994 55.803 -0.023 0.000 0.932 144 Q CB -0.159 28.568 28.738 -0.018 0.000 1.058 144 Q HN 0.521 nan 8.270 nan 0.000 0.517 145 M N 0.972 120.546 119.600 -0.044 0.000 2.267 145 M HA -0.180 4.301 4.480 0.002 0.000 0.263 145 M C 1.960 178.243 176.300 -0.029 0.000 1.063 145 M CA 1.456 56.728 55.300 -0.047 0.000 1.090 145 M CB -0.746 31.816 32.600 -0.063 0.000 1.392 145 M HN 0.178 nan 8.290 nan 0.000 0.422 146 K N -0.281 120.108 120.400 -0.018 0.000 2.209 146 K HA -0.122 4.200 4.320 0.002 0.000 0.204 146 K C 1.380 177.983 176.600 0.006 0.000 1.048 146 K CA 1.448 57.733 56.287 -0.003 0.000 0.940 146 K CB -0.339 32.165 32.500 0.007 0.000 0.729 146 K HN 0.250 nan 8.250 nan 0.000 0.451 147 N N 1.053 119.755 118.700 0.003 0.000 2.300 147 N HA -0.003 4.738 4.740 0.002 0.000 0.179 147 N C 1.811 177.329 175.510 0.013 0.000 1.016 147 N CA 1.188 54.243 53.050 0.009 0.000 0.876 147 N CB -0.089 38.402 38.487 0.006 0.000 0.979 147 N HN 0.305 nan 8.380 nan 0.000 0.432 148 I N 0.386 120.967 120.570 0.018 0.000 2.286 148 I HA -0.155 4.016 4.170 0.002 0.000 0.245 148 I C 2.075 178.264 176.117 0.119 0.000 1.104 148 I CA 0.623 61.961 61.300 0.063 0.000 1.397 148 I CB -0.340 37.702 38.000 0.070 0.000 1.072 148 I HN -0.138 nan 8.210 nan 0.000 0.417 149 V N 0.928 120.855 119.914 0.023 0.000 2.332 149 V HA -0.274 3.847 4.120 0.002 0.000 0.248 149 V C 2.664 178.686 176.094 -0.119 0.000 1.055 149 V CA 2.003 64.242 62.300 -0.102 0.000 1.038 149 V CB -0.684 31.047 31.823 -0.153 0.000 0.651 149 V HN 0.481 nan 8.190 nan 0.000 0.450 150 E N 0.735 120.938 120.200 0.005 0.000 2.110 150 E HA -0.247 4.104 4.350 0.002 0.000 0.193 150 E C 2.209 178.849 176.600 0.066 0.000 0.988 150 E CA 1.600 58.047 56.400 0.078 0.000 0.804 150 E CB -0.068 29.671 29.700 0.064 0.000 0.745 150 E HN 0.622 nan 8.360 nan 0.000 0.458 151 K N -0.747 119.663 120.400 0.016 0.000 2.057 151 K HA -0.086 4.235 4.320 0.002 0.000 0.206 151 K C 2.239 178.783 176.600 -0.095 0.000 1.050 151 K CA 1.340 57.592 56.287 -0.058 0.000 0.935 151 K CB -0.300 32.124 32.500 -0.126 0.000 0.715 151 K HN 0.071 nan 8.250 nan 0.000 0.439 152 F N 0.683 120.593 119.950 -0.068 0.000 2.134 152 F HA -0.193 4.335 4.527 0.002 0.000 0.299 152 F C 2.209 178.018 175.800 0.016 0.000 1.097 152 F CA 1.559 59.521 58.000 -0.064 0.000 1.264 152 F CB -0.324 38.596 39.000 -0.133 0.000 1.001 152 F HN 0.202 nan 8.300 nan 0.000 0.479 153 H N -1.343 117.826 119.070 0.165 0.000 2.357 153 H HA -0.164 4.393 4.556 0.002 0.000 0.301 153 H C 2.147 177.505 175.328 0.049 0.000 1.082 153 H CA 1.155 57.258 56.048 0.091 0.000 1.342 153 H CB -0.058 29.743 29.762 0.065 0.000 1.389 153 H HN 0.282 nan 8.280 nan 0.000 0.511 154 E N 0.617 120.911 120.200 0.158 0.000 2.204 154 E HA -0.106 4.245 4.350 0.002 0.000 0.194 154 E C 1.861 178.485 176.600 0.042 0.000 0.989 154 E CA 0.650 57.092 56.400 0.071 0.000 0.824 154 E CB 0.066 29.787 29.700 0.035 0.000 0.756 154 E HN 0.460 nan 8.360 nan 0.000 0.477 155 A N -0.333 122.507 122.820 0.032 0.000 2.251 155 A HA 0.295 4.616 4.320 0.002 0.000 0.209 155 A C 1.469 179.085 177.584 0.053 0.000 1.187 155 A CA 0.762 52.803 52.037 0.007 0.000 0.823 155 A CB -0.038 18.921 19.000 -0.070 0.000 0.846 155 A HN 0.392 nan 8.150 nan 0.000 0.486 156 G N -0.783 108.074 108.800 0.095 0.000 2.134 156 G HA2 -0.202 3.759 3.960 0.002 0.000 0.209 156 G HA3 -0.202 3.759 3.960 0.002 0.000 0.209 156 G C -0.254 174.720 174.900 0.123 0.000 0.993 156 G CA 0.119 45.275 45.100 0.093 0.000 0.669 156 G HN 0.582 nan 8.290 nan 0.000 0.519 157 N N 0.121 118.934 118.700 0.189 0.000 2.448 157 N HA 0.557 5.298 4.740 0.002 0.000 0.279 157 N C 0.929 176.576 175.510 0.229 0.000 1.025 157 N CA 0.313 53.474 53.050 0.185 0.000 0.898 157 N CB 1.277 39.886 38.487 0.204 0.000 1.303 157 N HN 0.322 nan 8.380 nan 0.000 0.495 158 G N 2.087 111.007 108.800 0.199 0.000 3.277 158 G HA2 0.057 4.018 3.960 0.002 0.000 0.243 158 G HA3 0.057 4.018 3.960 0.002 0.000 0.243 158 G C 0.262 175.218 174.900 0.093 0.000 1.107 158 G CA -0.116 45.134 45.100 0.249 0.000 0.771 158 G HN 0.420 nan 8.290 nan 0.000 0.544 159 K N 1.380 121.794 120.400 0.023 0.000 2.518 159 K HA 0.389 4.710 4.320 0.002 0.000 0.244 159 K C -0.590 175.959 176.600 -0.086 0.000 1.232 159 K CA -0.046 56.232 56.287 -0.014 0.000 1.189 159 K CB 0.212 32.709 32.500 -0.005 0.000 1.737 159 K HN 0.187 nan 8.250 nan 0.000 0.333 160 L N 2.465 123.619 121.223 -0.114 0.000 2.329 160 L HA 0.560 4.901 4.340 0.002 0.000 0.279 160 L C -0.242 176.544 176.870 -0.140 0.000 1.014 160 L CA -1.008 53.701 54.840 -0.219 0.000 0.814 160 L CB 1.535 43.399 42.059 -0.325 0.000 1.257 160 L HN 0.185 nan 8.230 nan 0.000 0.424 161 I N 3.649 124.129 120.570 -0.149 0.000 2.404 161 I HA 0.395 4.566 4.170 0.002 0.000 0.293 161 I C -0.476 175.562 176.117 -0.131 0.000 0.992 161 I CA -0.526 60.714 61.300 -0.100 0.000 1.149 161 I CB 1.812 39.764 38.000 -0.080 0.000 1.315 161 I HN 0.364 nan 8.210 nan 0.000 0.446 162 L N 5.752 126.921 121.223 -0.091 0.000 2.289 162 L HA 0.482 4.823 4.340 0.002 0.000 0.285 162 L C -0.507 176.325 176.870 -0.064 0.000 1.049 162 L CA -0.477 54.310 54.840 -0.089 0.000 0.804 162 L CB 1.597 43.619 42.059 -0.062 0.000 1.195 162 L HN 0.625 nan 8.230 nan 0.000 0.428 163 C N 3.268 122.511 119.300 -0.095 0.000 2.344 163 C HA 0.403 4.864 4.460 0.002 0.000 0.326 163 C C 0.162 175.114 174.990 -0.064 0.000 1.201 163 C CA -0.627 58.338 59.018 -0.089 0.000 1.410 163 C CB 0.700 28.317 27.740 -0.206 0.000 2.070 163 C HN 0.866 nan 8.230 nan 0.000 0.445 164 E N 3.443 123.677 120.200 0.056 0.000 2.360 164 E HA 0.352 4.703 4.350 0.002 0.000 0.269 164 E C 0.665 177.341 176.600 0.126 0.000 1.022 164 E CA 0.374 56.806 56.400 0.054 0.000 0.887 164 E CB 0.492 30.237 29.700 0.075 0.000 0.990 164 E HN 0.748 nan 8.360 nan 0.000 0.426 165 R N 2.662 123.184 120.500 0.036 0.000 2.569 165 R HA 0.463 4.805 4.340 0.002 0.000 0.422 165 R C 0.158 176.499 176.300 0.069 0.000 0.980 165 R CA -0.162 55.973 56.100 0.058 0.000 1.164 165 R CB 0.079 30.354 30.300 -0.042 0.000 1.520 165 R HN 0.659 nan 8.270 nan 0.000 0.567 166 G N -0.092 108.737 108.800 0.048 0.000 2.662 166 G HA2 -0.031 3.930 3.960 0.002 0.000 0.686 166 G HA3 -0.031 3.930 3.960 0.002 0.000 0.686 166 G C -0.885 174.001 174.900 -0.022 0.000 1.271 166 G CA -0.443 44.671 45.100 0.023 0.000 0.816 166 G HN 0.197 nan 8.290 nan 0.000 0.608 167 S N -0.327 115.364 115.700 -0.015 0.000 2.536 167 S HA 0.775 5.246 4.470 0.002 0.000 0.298 167 S C 0.370 175.020 174.600 0.083 0.000 1.083 167 S CA -0.271 57.931 58.200 0.004 0.000 0.995 167 S CB 1.849 65.032 63.200 -0.028 0.000 1.058 167 S HN 1.154 nan 8.310 nan 0.000 0.488 168 S N 1.933 117.703 115.700 0.118 0.000 2.549 168 S HA 0.339 4.810 4.470 0.002 0.000 0.283 168 S C -0.820 173.915 174.600 0.225 0.000 1.320 168 S CA 0.008 58.305 58.200 0.162 0.000 1.058 168 S CB -0.189 63.105 63.200 0.158 0.000 0.882 168 S HN 0.536 nan 8.310 nan 0.000 0.498 169 F N 3.147 123.108 119.950 0.019 0.000 2.824 169 F HA 0.519 5.047 4.527 0.002 0.000 0.375 169 F C 0.584 176.372 175.800 -0.020 0.000 1.190 169 F CA 0.349 58.347 58.000 -0.004 0.000 1.180 169 F CB -0.060 38.942 39.000 0.004 0.000 1.477 169 F HN 0.891 nan 8.300 nan 0.000 0.542 170 G N 2.795 111.399 108.800 -0.326 0.000 2.601 170 G HA2 -0.304 3.657 3.960 0.002 0.000 0.252 170 G HA3 -0.304 3.657 3.960 0.002 0.000 0.252 170 G C -1.140 173.652 174.900 -0.180 0.000 1.294 170 G CA -0.292 44.586 45.100 -0.370 0.000 0.912 170 G HN 0.502 nan 8.290 nan 0.000 0.574 171 Y N 1.730 121.996 120.300 -0.057 0.000 2.299 171 Y HA 0.433 4.984 4.550 0.002 0.000 0.326 171 Y C 1.324 177.229 175.900 0.007 0.000 1.164 171 Y CA 0.056 58.146 58.100 -0.017 0.000 1.234 171 Y CB 0.884 39.331 38.460 -0.021 0.000 1.219 171 Y HN 0.631 nan 8.280 nan 0.000 0.497 172 D N 0.606 121.126 120.400 0.201 0.000 2.945 172 D HA -0.253 4.388 4.640 0.002 0.000 0.225 172 D C -0.707 175.665 176.300 0.120 0.000 1.158 172 D CA 0.906 54.983 54.000 0.128 0.000 0.805 172 D CB -1.058 39.801 40.800 0.099 0.000 1.098 172 D HN 0.546 nan 8.370 nan 0.000 0.426 173 N N -0.517 118.267 118.700 0.139 0.000 2.416 173 N HA 0.688 5.429 4.740 0.002 0.000 0.276 173 N C -1.367 174.261 175.510 0.197 0.000 1.261 173 N CA -0.512 52.636 53.050 0.164 0.000 0.790 173 N CB 1.578 40.182 38.487 0.194 0.000 1.554 173 N HN -0.010 nan 8.380 nan 0.000 0.481 174 L N 0.849 122.179 121.223 0.178 0.000 2.370 174 L HA 0.717 5.058 4.340 0.002 0.000 0.266 174 L C -0.793 176.121 176.870 0.073 0.000 1.002 174 L CA -1.158 53.766 54.840 0.140 0.000 0.818 174 L CB 2.181 44.300 42.059 0.101 0.000 1.325 174 L HN 0.249 nan 8.230 nan 0.000 0.418 175 V N 2.942 122.841 119.914 -0.025 0.000 2.735 175 V HA 0.544 4.665 4.120 0.002 0.000 0.310 175 V C -0.759 175.262 176.094 -0.121 0.000 1.061 175 V CA -0.501 61.684 62.300 -0.191 0.000 0.913 175 V CB 2.562 34.031 31.823 -0.590 0.000 1.005 175 V HN 0.409 nan 8.190 nan 0.000 0.428 176 V N 5.175 125.034 119.914 -0.092 0.000 2.364 176 V HA 0.358 4.479 4.120 0.002 0.000 0.272 176 V C -0.104 175.883 176.094 -0.177 0.000 1.036 176 V CA -0.525 61.710 62.300 -0.109 0.000 0.880 176 V CB 1.380 33.199 31.823 -0.006 0.000 0.991 176 V HN 0.911 nan 8.190 nan 0.000 0.460 177 D N 5.372 125.630 120.400 -0.237 0.000 2.352 177 D HA 0.178 4.819 4.640 0.002 0.000 0.245 177 D C 1.015 177.143 176.300 -0.287 0.000 1.224 177 D CA -0.275 53.590 54.000 -0.225 0.000 0.879 177 D CB 1.137 41.815 40.800 -0.203 0.000 1.057 177 D HN 0.348 nan 8.370 nan 0.000 0.491 178 M N 3.377 122.885 119.600 -0.153 0.000 2.460 178 M HA -0.083 4.398 4.480 0.002 0.000 0.263 178 M C 1.619 177.919 176.300 0.001 0.000 1.071 178 M CA 0.659 55.944 55.300 -0.023 0.000 1.096 178 M CB -0.232 32.393 32.600 0.042 0.000 1.408 178 M HN 0.504 nan 8.290 nan 0.000 0.463 179 L N -0.927 120.251 121.223 -0.075 0.000 2.376 179 L HA -0.024 4.317 4.340 0.002 0.000 0.219 179 L C 2.521 179.331 176.870 -0.099 0.000 1.133 179 L CA 0.640 55.447 54.840 -0.056 0.000 0.816 179 L CB -1.020 41.005 42.059 -0.057 0.000 0.933 179 L HN 0.332 nan 8.230 nan 0.000 0.449 180 G N -0.192 108.469 108.800 -0.232 0.000 2.443 180 G HA2 -0.209 3.752 3.960 0.002 0.000 0.219 180 G HA3 -0.209 3.752 3.960 0.002 0.000 0.219 180 G C 1.389 176.144 174.900 -0.240 0.000 1.131 180 G CA 0.222 45.157 45.100 -0.275 0.000 0.775 180 G HN 0.234 nan 8.290 nan 0.000 0.547 181 F N 1.385 121.262 119.950 -0.121 0.000 2.095 181 F HA -0.023 4.505 4.527 0.002 0.000 0.298 181 F C 2.924 178.679 175.800 -0.076 0.000 1.104 181 F CA 0.957 58.890 58.000 -0.112 0.000 1.232 181 F CB -0.383 38.534 39.000 -0.139 0.000 0.987 181 F HN 0.198 nan 8.300 nan 0.000 0.475 182 G N -0.335 108.536 108.800 0.118 0.000 2.422 182 G HA2 -0.151 3.810 3.960 0.002 0.000 0.218 182 G HA3 -0.151 3.810 3.960 0.002 0.000 0.218 182 G C 1.691 176.603 174.900 0.019 0.000 1.140 182 G CA 0.939 46.072 45.100 0.055 0.000 0.775 182 G HN 0.242 nan 8.290 nan 0.000 0.545 183 V N 1.042 120.952 119.914 -0.007 0.000 2.427 183 V HA -0.166 3.955 4.120 0.002 0.000 0.248 183 V C 2.876 178.960 176.094 -0.018 0.000 1.051 183 V CA 1.852 64.139 62.300 -0.021 0.000 1.048 183 V CB -0.343 31.453 31.823 -0.044 0.000 0.666 183 V HN 0.373 nan 8.190 nan 0.000 0.456 184 M N -0.735 118.852 119.600 -0.021 0.000 2.132 184 M HA -0.170 4.311 4.480 0.002 0.000 0.263 184 M C 2.305 178.608 176.300 0.005 0.000 1.065 184 M CA 1.794 57.084 55.300 -0.017 0.000 1.122 184 M CB -0.496 32.090 32.600 -0.023 0.000 1.365 184 M HN 0.219 nan 8.290 nan 0.000 0.411 185 K N 0.309 120.723 120.400 0.022 0.000 2.032 185 K HA -0.252 4.069 4.320 0.002 0.000 0.209 185 K C 2.047 178.658 176.600 0.017 0.000 1.048 185 K CA 1.865 58.167 56.287 0.024 0.000 0.927 185 K CB -0.313 32.205 32.500 0.031 0.000 0.712 185 K HN 0.373 nan 8.250 nan 0.000 0.441 186 Q N 0.750 120.558 119.800 0.013 0.000 2.167 186 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 186 Q C 1.612 177.618 176.000 0.010 0.000 0.970 186 Q CA 2.047 57.856 55.803 0.010 0.000 0.855 186 Q CB 0.063 28.804 28.738 0.006 0.000 0.911 186 Q HN 0.352 nan 8.270 nan 0.000 0.438 187 T N -3.764 110.794 114.554 0.007 0.000 3.044 187 T HA 0.144 4.495 4.350 0.002 0.000 0.250 187 T C 1.223 175.933 174.700 0.017 0.000 1.081 187 T CA 0.206 62.311 62.100 0.008 0.000 1.040 187 T CB 0.106 68.974 68.868 -0.000 0.000 0.962 187 T HN 0.297 nan 8.240 nan 0.000 0.506 188 C N 1.642 120.953 119.300 0.017 0.000 2.976 188 C HA 0.738 5.199 4.460 0.002 0.000 0.274 188 C C 1.840 176.856 174.990 0.043 0.000 1.487 188 C CA -0.630 58.403 59.018 0.024 0.000 1.789 188 C CB -0.879 26.860 27.740 -0.003 0.000 2.771 188 C HN 0.844 nan 8.230 nan 0.000 0.551 189 G N 2.640 111.466 108.800 0.042 0.000 2.160 189 G HA2 -0.318 3.643 3.960 0.002 0.000 0.244 189 G HA3 -0.318 3.643 3.960 0.002 0.000 0.244 189 G C 0.334 175.256 174.900 0.038 0.000 1.022 189 G CA 0.675 45.803 45.100 0.047 0.000 0.741 189 G HN 0.686 nan 8.290 nan 0.000 0.508 190 N N -1.841 116.877 118.700 0.029 0.000 2.721 190 N HA -0.184 4.557 4.740 0.002 0.000 0.249 190 N C 0.627 176.154 175.510 0.027 0.000 1.072 190 N CA 1.288 54.353 53.050 0.026 0.000 0.710 190 N CB -1.383 37.118 38.487 0.023 0.000 0.993 190 N HN 0.903 nan 8.380 nan 0.000 0.547 191 L N -0.283 120.955 121.223 0.026 0.000 2.499 191 L HA 0.152 4.494 4.340 0.002 0.000 0.281 191 L C -1.320 175.561 176.870 0.019 0.000 1.234 191 L CA -1.238 53.613 54.840 0.018 0.000 0.839 191 L CB -0.066 41.990 42.059 -0.004 0.000 1.104 191 L HN 0.113 nan 8.230 nan 0.000 0.500 192 P HA -0.006 nan 4.420 nan 0.000 0.262 192 P C -0.946 176.371 177.300 0.029 0.000 1.182 192 P CA 0.143 63.265 63.100 0.036 0.000 0.761 192 P CB 0.445 32.175 31.700 0.051 0.000 0.795 193 V N 5.468 125.410 119.914 0.047 0.000 2.417 193 V HA 0.496 4.617 4.120 0.002 0.000 0.291 193 V C 0.544 176.687 176.094 0.082 0.000 1.024 193 V CA -0.553 61.786 62.300 0.066 0.000 0.861 193 V CB 1.218 33.107 31.823 0.109 0.000 0.985 193 V HN 0.426 nan 8.190 nan 0.000 0.436 194 I N 1.033 121.654 120.570 0.085 0.000 2.957 194 I HA 0.735 4.906 4.170 0.002 0.000 0.310 194 I C -1.545 174.724 176.117 0.254 0.000 1.063 194 I CA -0.801 60.573 61.300 0.124 0.000 1.033 194 I CB 2.446 40.441 38.000 -0.009 0.000 1.230 194 I HN 0.458 nan 8.210 nan 0.000 0.447 195 F N 3.488 123.498 119.950 0.099 0.000 2.496 195 F HA 0.411 4.939 4.527 0.002 0.000 0.341 195 F C -0.663 175.220 175.800 0.139 0.000 1.134 195 F CA -1.439 56.652 58.000 0.150 0.000 0.968 195 F CB 1.002 40.078 39.000 0.127 0.000 1.205 195 F HN 0.560 nan 8.300 nan 0.000 0.436 196 D N 5.614 126.064 120.400 0.084 0.000 2.483 196 D HA 0.047 4.688 4.640 0.002 0.000 0.220 196 D C 1.028 177.128 176.300 -0.334 0.000 1.173 196 D CA 0.252 54.166 54.000 -0.143 0.000 0.964 196 D CB 0.836 41.416 40.800 -0.367 0.000 1.046 196 D HN 0.447 nan 8.370 nan 0.000 0.517 197 V N 3.611 123.184 119.914 -0.568 0.000 2.515 197 V HA -0.181 3.940 4.120 0.002 0.000 0.250 197 V C 1.858 177.798 176.094 -0.257 0.000 1.058 197 V CA 2.113 64.030 62.300 -0.639 0.000 1.064 197 V CB -0.250 31.275 31.823 -0.496 0.000 0.675 197 V HN 0.564 nan 8.190 nan 0.000 0.461 198 T N -0.437 114.003 114.554 -0.191 0.000 2.737 198 T HA -0.179 4.172 4.350 0.002 0.000 0.265 198 T C 1.558 176.083 174.700 -0.292 0.000 1.038 198 T CA 2.247 64.209 62.100 -0.230 0.000 1.144 198 T CB -0.364 68.349 68.868 -0.260 0.000 0.866 198 T HN 0.762 nan 8.240 nan 0.000 0.434 199 H N 0.162 119.210 119.070 -0.037 0.000 2.535 199 H HA 0.229 4.786 4.556 0.002 0.000 0.273 199 H C 2.404 177.727 175.328 -0.008 0.000 0.983 199 H CA 0.666 56.699 56.048 -0.025 0.000 1.238 199 H CB 0.140 29.870 29.762 -0.052 0.000 1.412 199 H HN 0.179 nan 8.280 nan 0.000 0.562 200 S N 0.260 115.993 115.700 0.054 0.000 2.481 200 S HA 0.029 4.500 4.470 0.002 0.000 0.231 200 S C 0.652 175.295 174.600 0.072 0.000 0.996 200 S CA 0.397 58.652 58.200 0.092 0.000 0.942 200 S CB 0.049 63.347 63.200 0.163 0.000 0.768 200 S HN 0.190 nan 8.310 nan 0.000 0.520 201 L N 1.542 122.783 121.223 0.030 0.000 2.357 201 L HA 0.394 4.736 4.340 0.002 0.000 0.273 201 L C 0.237 177.131 176.870 0.039 0.000 1.080 201 L CA -0.489 54.369 54.840 0.031 0.000 0.803 201 L CB 0.736 42.796 42.059 0.003 0.000 1.174 201 L HN 0.217 nan 8.230 nan 0.000 0.443 213 G N 0.595 109.409 108.800 0.023 0.000 2.828 213 G HA2 0.370 4.331 3.960 0.002 0.000 0.201 213 G HA3 0.370 4.331 3.960 0.002 0.000 0.201 213 G C 1.742 176.660 174.900 0.030 0.000 1.102 213 G CA 1.483 46.599 45.100 0.026 0.000 0.815 213 G HN 1.052 nan 8.290 nan 0.000 0.590 214 R N 0.374 120.888 120.500 0.024 0.000 2.115 214 R HA -0.109 4.232 4.340 0.002 0.000 0.239 214 R C 2.735 179.053 176.300 0.029 0.000 1.133 214 R CA 3.216 59.329 56.100 0.022 0.000 0.935 214 R CB -1.682 28.623 30.300 0.009 0.000 0.853 214 R HN 0.568 nan 8.270 nan 0.000 0.433 215 R N 0.004 120.518 120.500 0.024 0.000 2.112 215 R HA 0.103 4.444 4.340 0.002 0.000 0.242 215 R C 2.898 179.252 176.300 0.089 0.000 1.137 215 R CA 2.696 58.820 56.100 0.040 0.000 0.944 215 R CB -1.639 28.674 30.300 0.021 0.000 0.857 215 R HN 1.070 nan 8.270 nan 0.000 0.435 216 A N 0.125 122.982 122.820 0.062 0.000 1.930 216 A HA -0.176 4.145 4.320 0.002 0.000 0.217 216 A C 2.339 179.960 177.584 0.062 0.000 1.175 216 A CA 1.538 53.609 52.037 0.057 0.000 0.627 216 A CB -0.281 18.740 19.000 0.035 0.000 0.815 216 A HN 0.709 nan 8.150 nan 0.000 0.443 217 Q N -0.832 119.004 119.800 0.060 0.000 2.079 217 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 217 Q C 2.467 178.517 176.000 0.084 0.000 0.974 217 Q CA 1.250 57.088 55.803 0.058 0.000 0.840 217 Q CB -0.319 28.448 28.738 0.048 0.000 0.898 217 Q HN 0.686 nan 8.270 nan 0.000 0.430 218 A N 0.874 123.765 122.820 0.119 0.000 1.902 218 A HA -0.185 4.136 4.320 0.002 0.000 0.217 218 A C 2.015 179.772 177.584 0.288 0.000 1.181 218 A CA 1.118 53.266 52.037 0.184 0.000 0.623 218 A CB -0.578 18.518 19.000 0.160 0.000 0.818 218 A HN 0.344 nan 8.150 nan 0.000 0.443 219 L N 0.179 121.555 121.223 0.255 0.000 2.017 219 L HA -0.152 4.189 4.340 0.002 0.000 0.208 219 L C 1.704 178.510 176.870 -0.106 0.000 1.073 219 L CA 2.600 57.384 54.840 -0.094 0.000 0.745 219 L CB -0.846 41.134 42.059 -0.131 0.000 0.894 219 L HN 0.328 nan 8.230 nan 0.000 0.432 220 D N -0.581 119.808 120.400 -0.019 0.000 2.116 220 D HA -0.225 4.417 4.640 0.002 0.000 0.193 220 D C 2.148 178.465 176.300 0.028 0.000 0.998 220 D CA 1.699 55.694 54.000 -0.008 0.000 0.836 220 D CB -0.316 40.493 40.800 0.014 0.000 0.951 220 D HN 0.305 nan 8.370 nan 0.000 0.449 221 L N 0.407 121.678 121.223 0.079 0.000 2.093 221 L HA 0.022 4.363 4.340 0.002 0.000 0.208 221 L C 2.063 179.083 176.870 0.249 0.000 1.085 221 L CA 1.563 56.503 54.840 0.167 0.000 0.755 221 L CB -0.790 41.376 42.059 0.178 0.000 0.904 221 L HN -0.010 nan 8.230 nan 0.000 0.435 222 A N -0.520 122.381 122.820 0.134 0.000 1.877 222 A HA -0.178 4.143 4.320 0.002 0.000 0.216 222 A C 2.249 179.844 177.584 0.018 0.000 1.186 222 A CA 2.014 54.109 52.037 0.096 0.000 0.620 222 A CB -0.871 18.147 19.000 0.029 0.000 0.822 222 A HN 0.473 nan 8.150 nan 0.000 0.443 223 L N -0.849 120.327 121.223 -0.079 0.000 2.046 223 L HA -0.189 4.152 4.340 0.002 0.000 0.208 223 L C 3.135 179.972 176.870 -0.056 0.000 1.077 223 L CA 1.056 55.830 54.840 -0.111 0.000 0.747 223 L CB -0.659 41.321 42.059 -0.131 0.000 0.896 223 L HN 0.444 nan 8.230 nan 0.000 0.432 224 A N 0.523 123.342 122.820 -0.002 0.000 1.865 224 A HA -0.165 4.156 4.320 0.002 0.000 0.217 224 A C 2.420 179.984 177.584 -0.034 0.000 1.191 224 A CA 1.940 53.976 52.037 -0.000 0.000 0.623 224 A CB -1.418 17.605 19.000 0.038 0.000 0.826 224 A HN 0.442 nan 8.150 nan 0.000 0.444 225 G N -0.937 107.870 108.800 0.013 0.000 2.446 225 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 225 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 225 G C 1.413 176.092 174.900 -0.367 0.000 1.168 225 G CA 1.365 46.305 45.100 -0.268 0.000 0.771 225 G HN 0.365 nan 8.290 nan 0.000 0.551 226 M N 1.169 120.665 119.600 -0.174 0.000 2.476 226 M HA 0.204 4.685 4.480 0.002 0.000 0.262 226 M C 2.795 178.987 176.300 -0.179 0.000 1.079 226 M CA 0.509 55.687 55.300 -0.203 0.000 1.104 226 M CB -0.951 31.521 32.600 -0.212 0.000 1.409 226 M HN 0.306 nan 8.290 nan 0.000 0.467 227 A N 0.443 123.173 122.820 -0.150 0.000 2.121 227 A HA -0.088 4.233 4.320 0.002 0.000 0.218 227 A C 2.135 179.651 177.584 -0.114 0.000 1.154 227 A CA 1.884 53.855 52.037 -0.110 0.000 0.679 227 A CB -0.958 17.994 19.000 -0.080 0.000 0.795 227 A HN 0.584 nan 8.150 nan 0.000 0.458 228 T N -3.959 110.490 114.554 -0.176 0.000 3.129 228 T HA 0.229 4.580 4.350 0.002 0.000 0.251 228 T C 0.540 175.148 174.700 -0.153 0.000 1.117 228 T CA 0.372 62.377 62.100 -0.158 0.000 1.034 228 T CB -0.388 68.370 68.868 -0.182 0.000 0.968 228 T HN 0.523 nan 8.240 nan 0.000 0.526 229 R N 0.169 120.578 120.500 -0.152 0.000 2.534 229 R HA -0.080 4.261 4.340 0.002 0.000 0.330 229 R C -1.436 174.804 176.300 -0.101 0.000 1.000 229 R CA 0.036 56.079 56.100 -0.095 0.000 0.702 229 R CB -1.794 28.476 30.300 -0.051 0.000 2.044 229 R HN 0.567 nan 8.270 nan 0.000 0.463 230 L N 1.861 123.024 121.223 -0.101 0.000 2.301 230 L HA 0.661 5.003 4.340 0.002 0.000 0.264 230 L C 1.375 178.274 176.870 0.048 0.000 1.016 230 L CA -0.302 54.494 54.840 -0.073 0.000 0.821 230 L CB 1.725 43.680 42.059 -0.173 0.000 1.346 230 L HN 0.509 nan 8.230 nan 0.000 0.429 231 A N 0.788 123.662 122.820 0.091 0.000 2.016 231 A HA 0.454 4.775 4.320 0.002 0.000 0.217 231 A C 0.808 178.553 177.584 0.268 0.000 1.162 231 A CA 1.142 53.272 52.037 0.154 0.000 0.662 231 A CB -0.143 18.939 19.000 0.136 0.000 0.812 231 A HN 0.839 nan 8.150 nan 0.000 0.450 232 G N -2.123 106.856 108.800 0.299 0.000 2.576 232 G HA2 0.500 4.461 3.960 0.002 0.000 0.290 232 G HA3 0.500 4.461 3.960 0.002 0.000 0.290 232 G C -1.945 173.205 174.900 0.416 0.000 1.442 232 G CA -0.417 44.968 45.100 0.475 0.000 0.792 232 G HN 0.573 nan 8.290 nan 0.000 0.491 233 L N 0.031 121.581 121.223 0.544 0.000 2.386 233 L HA 0.884 5.225 4.340 0.002 0.000 0.271 233 L C -1.607 175.538 176.870 0.458 0.000 0.993 233 L CA -0.998 54.085 54.840 0.406 0.000 0.819 233 L CB 1.856 44.100 42.059 0.309 0.000 1.294 233 L HN 0.545 nan 8.230 nan 0.000 0.414 234 F N 7.015 127.050 119.950 0.141 0.000 2.477 234 F HA 0.717 5.245 4.527 0.002 0.000 0.335 234 F C -1.167 174.656 175.800 0.039 0.000 1.130 234 F CA -0.686 57.375 58.000 0.102 0.000 0.948 234 F CB 1.347 40.324 39.000 -0.038 0.000 1.154 234 F HN 0.566 nan 8.300 nan 0.000 0.439 235 L N 2.914 124.236 121.223 0.164 0.000 2.963 235 L HA 0.690 5.031 4.340 0.002 0.000 0.273 235 L C -1.951 174.946 176.870 0.045 0.000 1.078 235 L CA -1.025 53.888 54.840 0.121 0.000 0.970 235 L CB 1.840 43.922 42.059 0.039 0.000 1.564 235 L HN 0.546 nan 8.230 nan 0.000 0.381 236 E N -0.302 119.915 120.200 0.028 0.000 2.413 236 E HA 0.851 5.202 4.350 0.002 0.000 0.277 236 E C -1.597 175.028 176.600 0.040 0.000 0.958 236 E CA -0.922 55.509 56.400 0.051 0.000 0.779 236 E CB 2.305 32.008 29.700 0.005 0.000 1.278 236 E HN 0.720 nan 8.360 nan 0.000 0.456 237 S N -0.703 115.056 115.700 0.099 0.000 2.558 237 S HA 0.713 5.184 4.470 0.002 0.000 0.277 237 S C -0.980 173.658 174.600 0.063 0.000 1.143 237 S CA -0.527 57.693 58.200 0.034 0.000 0.865 237 S CB 1.225 64.402 63.200 -0.037 0.000 1.102 237 S HN 0.700 nan 8.310 nan 0.000 0.454 252 L N 4.216 125.378 121.223 -0.102 0.000 2.410 252 L HA 0.775 5.116 4.340 0.002 0.000 0.270 252 L C -2.383 174.409 176.870 -0.131 0.000 0.983 252 L CA -1.584 53.166 54.840 -0.149 0.000 0.822 252 L CB 2.201 44.096 42.059 -0.273 0.000 1.285 252 L HN 0.431 nan 8.230 nan 0.000 0.409 253 P HA 0.049 nan 4.420 nan 0.000 0.296 253 P C 0.234 177.461 177.300 -0.121 0.000 1.407 253 P CA 0.334 63.372 63.100 -0.103 0.000 0.793 253 P CB 0.343 31.976 31.700 -0.112 0.000 1.675 254 L N -3.499 117.662 121.223 -0.102 0.000 3.481 254 L HA 0.092 4.433 4.340 0.002 0.000 0.338 254 L C 2.154 179.062 176.870 0.063 0.000 1.039 254 L CA 0.069 54.890 54.840 -0.032 0.000 1.313 254 L CB -0.317 41.692 42.059 -0.084 0.000 2.046 254 L HN 0.327 nan 8.230 nan 0.000 0.609 255 H N -0.688 118.381 119.070 -0.002 0.000 2.470 255 H HA 0.008 4.565 4.556 0.002 0.000 0.289 255 H C 1.757 177.102 175.328 0.028 0.000 1.033 255 H CA 0.778 56.839 56.048 0.022 0.000 1.331 255 H CB -0.066 29.697 29.762 0.001 0.000 1.414 255 H HN 0.275 nan 8.280 nan 0.000 0.545 256 L N 0.584 121.456 121.223 -0.585 0.000 2.275 256 L HA -0.091 4.251 4.340 0.002 0.000 0.215 256 L C 2.609 179.412 176.870 -0.112 0.000 1.119 256 L CA 0.501 55.136 54.840 -0.342 0.000 0.790 256 L CB -0.579 41.259 42.059 -0.368 0.000 0.919 256 L HN 0.197 nan 8.230 nan 0.000 0.443 257 L N -0.303 120.848 121.223 -0.120 0.000 1.994 257 L HA -0.226 4.115 4.340 0.002 0.000 0.208 257 L C 2.440 179.309 176.870 -0.002 0.000 1.071 257 L CA 1.849 56.621 54.840 -0.112 0.000 0.745 257 L CB -0.663 41.278 42.059 -0.197 0.000 0.892 257 L HN 0.364 nan 8.230 nan 0.000 0.431 258 E N -0.615 119.580 120.200 -0.010 0.000 2.033 258 E HA -0.287 4.064 4.350 0.002 0.000 0.199 258 E C 1.808 178.446 176.600 0.063 0.000 1.011 258 E CA 1.915 58.325 56.400 0.017 0.000 0.815 258 E CB -0.111 29.607 29.700 0.030 0.000 0.755 258 E HN 0.572 nan 8.360 nan 0.000 0.451 259 D N -0.269 120.170 120.400 0.065 0.000 2.149 259 D HA -0.182 4.459 4.640 0.002 0.000 0.198 259 D C 1.734 178.094 176.300 0.100 0.000 0.990 259 D CA 0.822 54.863 54.000 0.068 0.000 0.839 259 D CB -0.465 40.367 40.800 0.053 0.000 0.948 259 D HN 0.212 nan 8.370 nan 0.000 0.460 260 F N 1.267 121.195 119.950 -0.038 0.000 2.051 260 F HA -0.152 4.376 4.527 0.002 0.000 0.296 260 F C 2.305 178.102 175.800 -0.006 0.000 1.122 260 F CA 1.253 59.235 58.000 -0.030 0.000 1.201 260 F CB -0.218 38.758 39.000 -0.040 0.000 0.978 260 F HN -0.139 nan 8.300 nan 0.000 0.472 261 L N -0.143 121.260 121.223 0.300 0.000 2.083 261 L HA -0.234 4.107 4.340 0.002 0.000 0.209 261 L C 2.420 179.366 176.870 0.128 0.000 1.083 261 L CA 1.116 56.099 54.840 0.239 0.000 0.752 261 L CB -0.699 41.503 42.059 0.237 0.000 0.899 261 L HN 0.221 nan 8.230 nan 0.000 0.433 262 I N -0.225 120.392 120.570 0.078 0.000 2.194 262 I HA -0.354 3.817 4.170 0.002 0.000 0.246 262 I C 2.737 178.859 176.117 0.008 0.000 1.093 262 I CA 1.544 62.870 61.300 0.044 0.000 1.355 262 I CB -0.238 37.780 38.000 0.029 0.000 1.046 262 I HN 0.241 nan 8.210 nan 0.000 0.413 263 R N 0.212 120.686 120.500 -0.045 0.000 2.093 263 R HA 0.005 4.346 4.340 0.002 0.000 0.224 263 R C 2.280 178.495 176.300 -0.141 0.000 1.101 263 R CA 1.026 57.065 56.100 -0.102 0.000 0.979 263 R CB -0.153 30.053 30.300 -0.156 0.000 0.877 263 R HN 0.314 nan 8.270 nan 0.000 0.441 264 I N 0.959 121.417 120.570 -0.187 0.000 2.315 264 I HA -0.257 3.914 4.170 0.002 0.000 0.248 264 I C 2.549 178.576 176.117 -0.150 0.000 1.117 264 I CA 1.199 62.344 61.300 -0.259 0.000 1.404 264 I CB -0.158 37.622 38.000 -0.367 0.000 1.071 264 I HN 0.099 nan 8.210 nan 0.000 0.419 265 K N 1.372 121.814 120.400 0.070 0.000 2.097 265 K HA -0.165 4.156 4.320 0.002 0.000 0.205 265 K C 2.230 178.883 176.600 0.089 0.000 1.050 265 K CA 1.342 57.765 56.287 0.226 0.000 0.938 265 K CB -0.080 32.566 32.500 0.243 0.000 0.718 265 K HN 0.279 nan 8.250 nan 0.000 0.442 266 A N 1.571 124.409 122.820 0.029 0.000 1.883 266 A HA -0.190 4.131 4.320 0.002 0.000 0.217 266 A C 2.041 179.617 177.584 -0.013 0.000 1.186 266 A CA 1.516 53.556 52.037 0.005 0.000 0.624 266 A CB -0.675 18.317 19.000 -0.013 0.000 0.822 266 A HN 0.388 nan 8.150 nan 0.000 0.444 267 L N 0.289 121.483 121.223 -0.048 0.000 2.027 267 L HA -0.108 4.233 4.340 0.002 0.000 0.206 267 L C 1.920 178.760 176.870 -0.051 0.000 1.074 267 L CA 2.815 57.617 54.840 -0.063 0.000 0.745 267 L CB -1.033 40.964 42.059 -0.105 0.000 0.898 267 L HN 0.498 nan 8.230 nan 0.000 0.433 268 D N -0.752 119.615 120.400 -0.056 0.000 2.104 268 D HA -0.234 4.407 4.640 0.002 0.000 0.194 268 D C 1.710 178.036 176.300 0.044 0.000 0.994 268 D CA 1.559 55.556 54.000 -0.006 0.000 0.830 268 D CB -0.010 40.833 40.800 0.071 0.000 0.959 268 D HN 0.391 nan 8.370 nan 0.000 0.452 269 D N -0.469 119.967 120.400 0.060 0.000 2.123 269 D HA -0.151 4.491 4.640 0.002 0.000 0.196 269 D C 2.051 178.366 176.300 0.024 0.000 0.992 269 D CA 0.555 54.585 54.000 0.051 0.000 0.833 269 D CB -0.442 40.386 40.800 0.048 0.000 0.954 269 D HN 0.249 nan 8.370 nan 0.000 0.455 270 L N 0.676 121.905 121.223 0.009 0.000 1.994 270 L HA -0.137 4.204 4.340 0.002 0.000 0.208 270 L C 2.058 178.925 176.870 -0.004 0.000 1.071 270 L CA 1.383 56.222 54.840 -0.001 0.000 0.745 270 L CB -0.508 41.544 42.059 -0.011 0.000 0.892 270 L HN -0.036 nan 8.230 nan 0.000 0.431 271 I N 0.031 120.594 120.570 -0.011 0.000 2.208 271 I HA -0.268 3.903 4.170 0.002 0.000 0.245 271 I C 2.256 178.370 176.117 -0.004 0.000 1.097 271 I CA 1.387 62.677 61.300 -0.016 0.000 1.363 271 I CB -1.309 36.672 38.000 -0.032 0.000 1.051 271 I HN 0.361 nan 8.210 nan 0.000 0.413 272 K N 0.748 121.153 120.400 0.009 0.000 2.439 272 K HA 0.005 4.326 4.320 0.002 0.000 0.197 272 K C 1.864 178.472 176.600 0.014 0.000 1.041 272 K CA 0.968 57.265 56.287 0.017 0.000 0.970 272 K CB -0.184 32.338 32.500 0.036 0.000 0.773 272 K HN 0.441 nan 8.250 nan 0.000 0.479 273 S N -0.144 115.562 115.700 0.010 0.000 2.575 273 S HA 0.048 4.519 4.470 0.002 0.000 0.215 273 S C 0.559 175.161 174.600 0.003 0.000 0.966 273 S CA -0.325 57.880 58.200 0.008 0.000 0.911 273 S CB 0.072 63.276 63.200 0.007 0.000 0.780 273 S HN 0.187 nan 8.310 nan 0.000 0.514 274 Q N 2.392 122.192 119.800 0.001 0.000 2.257 274 Q HA 0.457 4.798 4.340 0.002 0.000 0.255 274 Q C -2.732 173.267 176.000 -0.001 0.000 0.920 274 Q CA -2.412 53.390 55.803 -0.002 0.000 0.927 274 Q CB 0.738 29.473 28.738 -0.005 0.000 1.229 274 Q HN 0.217 nan 8.270 nan 0.000 0.433 275 P HA -0.021 nan 4.420 nan 0.000 0.266 275 P C -0.150 177.149 177.300 -0.001 0.000 1.195 275 P CA 0.211 63.311 63.100 0.001 0.000 0.768 275 P CB 0.602 32.303 31.700 0.000 0.000 0.838 276 I N 0.000 120.570 120.570 0.000 0.000 2.984 276 I HA 0.000 4.171 4.170 0.002 0.000 0.288 276 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 276 I CB 0.000 38.001 38.000 0.002 0.000 1.214 276 I HN 0.000 nan 8.210 nan 0.000 0.494