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 2qbh_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.079 52.037 0.069 0.000 0.836 1 A CB 0.000 19.044 19.000 0.073 0.000 0.831 2 R N -0.938 119.625 120.500 0.106 0.000 2.490 2 R HA 0.226 4.566 4.340 -0.000 0.000 0.410 2 R C 0.025 176.454 176.300 0.215 0.000 0.876 2 R CA 0.515 56.696 56.100 0.135 0.000 1.061 2 R CB -0.161 30.205 30.300 0.110 0.000 1.553 2 R HN 1.357 nan 8.270 nan 0.000 0.593 3 Y N 0.780 121.099 120.300 0.031 0.000 2.765 3 Y HA -0.469 4.081 4.550 -0.000 0.000 0.475 3 Y C -0.018 175.895 175.900 0.021 0.000 1.140 3 Y CA 2.428 60.542 58.100 0.023 0.000 2.801 3 Y CB -1.026 37.445 38.460 0.019 0.000 1.100 3 Y HN 0.139 nan 8.280 nan 0.000 0.598 4 L N -0.579 120.568 121.223 -0.126 0.000 3.472 4 L HA 0.039 4.379 4.340 -0.000 0.000 0.485 4 L C 0.220 176.798 176.870 -0.488 0.000 1.312 4 L CA 1.133 55.846 54.840 -0.212 0.000 0.869 4 L CB -2.017 39.972 42.059 -0.116 0.000 1.687 4 L HN 1.050 nan 8.230 nan 0.000 0.853 5 G N -1.136 107.188 108.800 -0.793 0.000 2.921 5 G HA2 0.793 4.753 3.960 -0.000 0.000 0.291 5 G HA3 0.793 4.753 3.960 -0.000 0.000 0.291 5 G C -2.921 171.900 174.900 -0.132 0.000 1.370 5 G CA -0.868 43.818 45.100 -0.691 0.000 0.847 5 G HN -0.040 nan 8.290 nan 0.000 0.532 6 P HA 0.150 nan 4.420 nan 0.000 0.262 6 P C 0.314 177.733 177.300 0.198 0.000 1.455 6 P CA 0.022 63.178 63.100 0.093 0.000 1.217 6 P CB 0.767 32.502 31.700 0.059 0.000 1.625 7 K N 1.713 122.233 120.400 0.200 0.000 2.293 7 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 7 K C 1.862 178.499 176.600 0.062 0.000 1.045 7 K CA 1.014 57.394 56.287 0.155 0.000 0.933 7 K CB -0.280 32.281 32.500 0.102 0.000 0.736 7 K HN 0.324 nan 8.250 nan 0.000 0.463 8 L N 1.098 122.353 121.223 0.054 0.000 2.083 8 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 8 L C 2.121 178.998 176.870 0.011 0.000 1.083 8 L CA 1.713 56.566 54.840 0.020 0.000 0.752 8 L CB -0.837 41.234 42.059 0.021 0.000 0.899 8 L HN 0.216 nan 8.230 nan 0.000 0.433 9 K N -0.163 120.261 120.400 0.040 0.000 2.000 9 K HA -0.230 4.090 4.320 -0.000 0.000 0.218 9 K C 2.135 178.728 176.600 -0.013 0.000 1.053 9 K CA 1.732 58.038 56.287 0.031 0.000 0.946 9 K CB -0.175 32.376 32.500 0.085 0.000 0.723 9 K HN 0.204 nan 8.250 nan 0.000 0.446 10 L N 0.084 121.279 121.223 -0.047 0.000 1.963 10 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 10 L C 2.537 179.352 176.870 -0.092 0.000 1.076 10 L CA 1.712 56.488 54.840 -0.107 0.000 0.772 10 L CB -0.991 40.958 42.059 -0.182 0.000 0.892 10 L HN 0.209 nan 8.230 nan 0.000 0.435 11 S N -0.741 114.904 115.700 -0.093 0.000 2.380 11 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 11 S C 2.115 176.669 174.600 -0.076 0.000 1.043 11 S CA 1.403 59.541 58.200 -0.104 0.000 1.038 11 S CB -0.288 62.848 63.200 -0.106 0.000 0.872 11 S HN 0.303 nan 8.310 nan 0.000 0.456 12 R N 0.314 120.785 120.500 -0.049 0.000 2.073 12 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 12 R C 2.584 178.863 176.300 -0.034 0.000 1.134 12 R CA 1.427 57.507 56.100 -0.034 0.000 0.952 12 R CB -0.255 30.036 30.300 -0.016 0.000 0.850 12 R HN 0.191 nan 8.270 nan 0.000 0.433 13 R N 1.371 121.849 120.500 -0.036 0.000 2.075 13 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 13 R C 1.960 178.232 176.300 -0.046 0.000 1.140 13 R CA 1.771 57.850 56.100 -0.034 0.000 0.928 13 R CB -0.516 29.763 30.300 -0.036 0.000 0.834 13 R HN 0.066 nan 8.270 nan 0.000 0.429 14 E N -0.865 119.297 120.200 -0.064 0.000 2.070 14 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 14 E C 1.455 178.017 176.600 -0.063 0.000 1.004 14 E CA 1.780 58.137 56.400 -0.071 0.000 0.805 14 E CB -0.383 29.262 29.700 -0.093 0.000 0.744 14 E HN 0.655 nan 8.360 nan 0.000 0.451 15 G N -0.753 108.008 108.800 -0.066 0.000 3.435 15 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 15 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 15 G C 0.588 175.445 174.900 -0.071 0.000 1.497 15 G CA 0.132 45.198 45.100 -0.056 0.000 1.043 15 G HN 0.287 nan 8.290 nan 0.000 0.466 16 T N 1.389 115.886 114.554 -0.096 0.000 2.847 16 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 16 T C -0.559 174.025 174.700 -0.193 0.000 0.984 16 T CA 0.384 62.407 62.100 -0.128 0.000 0.988 16 T CB 1.660 70.445 68.868 -0.138 0.000 1.040 16 T HN 0.338 nan 8.240 nan 0.000 0.528 17 D N 1.654 121.906 120.400 -0.246 0.000 2.374 17 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 17 D C 0.474 176.376 176.300 -0.664 0.000 1.229 17 D CA -0.558 53.258 54.000 -0.308 0.000 0.895 17 D CB 0.036 40.724 40.800 -0.187 0.000 1.046 17 D HN 0.092 nan 8.370 nan 0.000 0.498 18 L N 4.911 125.825 121.223 -0.514 0.000 2.821 18 L HA 0.036 4.376 4.340 -0.000 0.000 0.254 18 L C 0.625 177.189 176.870 -0.510 0.000 1.151 18 L CA 0.330 54.807 54.840 -0.604 0.000 0.937 18 L CB -2.187 39.705 42.059 -0.279 0.000 1.141 18 L HN 0.481 nan 8.230 nan 0.000 0.425 19 F N -3.350 116.571 119.950 -0.049 0.000 3.059 19 F HA -0.320 4.207 4.527 -0.000 0.000 0.290 19 F C 1.549 177.311 175.800 -0.063 0.000 0.786 19 F CA 0.366 58.345 58.000 -0.035 0.000 1.060 19 F CB -2.391 36.583 39.000 -0.043 0.000 1.327 19 F HN 0.130 nan 8.300 nan 0.000 0.409 20 L N -1.364 119.864 121.223 0.008 0.000 2.349 20 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 20 L C 1.543 178.439 176.870 0.044 0.000 1.130 20 L CA 1.548 56.388 54.840 0.000 0.000 0.791 20 L CB -0.333 41.710 42.059 -0.027 0.000 0.918 20 L HN 0.057 nan 8.230 nan 0.000 0.444 21 K N -0.566 119.872 120.400 0.064 0.000 3.163 21 K HA 0.200 4.520 4.320 -0.000 0.000 0.186 21 K C 0.623 177.286 176.600 0.105 0.000 1.111 21 K CA -0.007 56.323 56.287 0.072 0.000 0.918 21 K CB 0.524 33.053 32.500 0.048 0.000 1.059 21 K HN -0.229 nan 8.250 nan 0.000 0.558 22 S N 0.180 115.972 115.700 0.154 0.000 2.894 22 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 22 S C 0.975 175.644 174.600 0.116 0.000 0.971 22 S CA 0.294 58.606 58.200 0.187 0.000 1.005 22 S CB -0.471 62.915 63.200 0.309 0.000 0.799 22 S HN 0.619 nan 8.310 nan 0.000 0.527 23 G N 1.260 110.111 108.800 0.085 0.000 2.590 23 G HA2 0.247 4.207 3.960 -0.000 0.000 0.276 23 G HA3 0.247 4.207 3.960 -0.000 0.000 0.276 23 G C 1.249 176.174 174.900 0.041 0.000 1.337 23 G CA -0.096 45.037 45.100 0.055 0.000 1.030 23 G HN 0.265 nan 8.290 nan 0.000 0.534 24 V N 0.033 119.962 119.914 0.026 0.000 2.276 24 V HA -0.098 4.022 4.120 -0.000 0.000 0.224 24 V C 2.236 178.343 176.094 0.022 0.000 0.988 24 V CA 2.280 64.591 62.300 0.017 0.000 1.003 24 V CB -1.322 30.507 31.823 0.011 0.000 0.653 24 V HN 0.864 nan 8.190 nan 0.000 0.478 25 R N 2.123 122.634 120.500 0.019 0.000 0.882 25 R HA 0.576 4.916 4.340 -0.000 0.000 0.048 25 R C 1.171 177.487 176.300 0.027 0.000 0.434 25 R CA 0.382 56.494 56.100 0.020 0.000 2.152 25 R CB -1.525 28.784 30.300 0.015 0.000 0.480 25 R HN 1.821 nan 8.270 nan 0.000 0.799 26 A N -0.648 122.186 122.820 0.023 0.000 5.457 26 A HA -0.186 4.134 4.320 -0.000 0.000 0.283 26 A C 0.033 177.634 177.584 0.028 0.000 2.087 26 A CA 0.790 52.842 52.037 0.025 0.000 0.716 26 A CB -2.071 16.947 19.000 0.030 0.000 1.174 26 A HN 1.377 nan 8.150 nan 0.000 0.356 27 I N 0.045 120.635 120.570 0.033 0.000 8.033 27 I HA -0.079 4.091 4.170 -0.000 0.000 0.126 27 I C -0.027 176.102 176.117 0.020 0.000 1.834 27 I CA 1.825 63.146 61.300 0.035 0.000 2.071 27 I CB -1.469 36.562 38.000 0.053 0.000 3.728 27 I HN 2.201 nan 8.210 nan 0.000 0.180 28 D N 3.733 124.138 120.400 0.008 0.000 10.788 28 D HA -0.161 4.479 4.640 -0.000 0.000 0.346 28 D C -0.183 176.121 176.300 0.006 0.000 3.133 28 D CA 1.001 55.003 54.000 0.003 0.000 2.671 28 D CB -0.215 40.588 40.800 0.005 0.000 1.209 28 D HN 1.220 nan 8.370 nan 0.000 0.941 29 T N 1.170 115.727 114.554 0.004 0.000 0.541 29 T HA -0.133 4.217 4.350 -0.000 0.000 0.774 29 T C 0.572 175.276 174.700 0.007 0.000 0.992 29 T CA 1.603 63.706 62.100 0.006 0.000 4.077 29 T CB -0.735 68.137 68.868 0.007 0.000 2.303 29 T HN 1.179 nan 8.240 nan 0.000 0.398 30 K N -1.683 118.721 120.400 0.007 0.000 3.160 30 K HA -0.211 4.109 4.320 -0.000 0.000 0.280 30 K C 0.746 177.351 176.600 0.009 0.000 1.154 30 K CA 1.659 57.951 56.287 0.008 0.000 0.822 30 K CB -2.349 30.157 32.500 0.010 0.000 1.239 30 K HN 1.379 nan 8.250 nan 0.000 0.489 31 C N -5.368 113.937 119.300 0.007 0.000 5.176 31 C HA 0.258 4.718 4.460 -0.000 0.000 0.383 31 C C 0.159 175.152 174.990 0.005 0.000 1.565 31 C CA -0.247 58.775 59.018 0.007 0.000 2.028 31 C CB 0.050 27.793 27.740 0.006 0.000 2.575 31 C HN 0.439 nan 8.230 nan 0.000 0.541 32 K N 0.169 120.571 120.400 0.004 0.000 3.161 32 K HA -0.177 4.143 4.320 -0.000 0.000 0.270 32 K C -0.122 176.478 176.600 -0.001 0.000 1.115 32 K CA 0.709 56.998 56.287 0.003 0.000 0.789 32 K CB -1.454 31.049 32.500 0.005 0.000 1.256 32 K HN 0.759 nan 8.250 nan 0.000 0.492 33 I N 1.915 122.482 120.570 -0.004 0.000 3.003 33 I HA -0.060 4.109 4.170 -0.000 0.000 0.294 33 I C 0.798 176.909 176.117 -0.010 0.000 1.237 33 I CA 0.825 62.119 61.300 -0.011 0.000 1.417 33 I CB 0.249 38.239 38.000 -0.017 0.000 1.340 33 I HN 0.433 nan 8.210 nan 0.000 0.594 34 E N 3.572 123.763 120.200 -0.015 0.000 2.452 34 E HA -0.283 4.067 4.350 -0.000 0.000 0.155 34 E C -0.601 175.995 176.600 -0.006 0.000 1.746 34 E CA 1.525 57.917 56.400 -0.012 0.000 0.636 34 E CB -0.897 28.795 29.700 -0.013 0.000 1.069 34 E HN 0.764 nan 8.360 nan 0.000 0.335 35 Q N 0.450 120.249 119.800 -0.003 0.000 1.903 35 Q HA 0.557 4.897 4.340 -0.000 0.000 0.149 35 Q C -1.058 174.946 176.000 0.007 0.000 0.581 35 Q CA 0.519 56.323 55.803 0.002 0.000 0.869 35 Q CB 0.569 29.310 28.738 0.004 0.000 1.030 35 Q HN 0.751 nan 8.270 nan 0.000 0.269 36 A N 0.520 123.345 122.820 0.009 0.000 2.604 36 A HA 0.538 4.858 4.320 -0.000 0.000 0.285 36 A C -2.547 175.046 177.584 0.014 0.000 1.095 36 A CA -0.935 51.112 52.037 0.017 0.000 0.842 36 A CB 0.835 19.851 19.000 0.026 0.000 1.385 36 A HN 0.098 nan 8.150 nan 0.000 0.404 37 P HA -0.050 nan 4.420 nan 0.000 0.216 37 P C 1.051 178.359 177.300 0.013 0.000 1.150 37 P CA 2.155 65.259 63.100 0.007 0.000 0.843 37 P CB 0.418 32.120 31.700 0.002 0.000 0.787 38 G N -1.890 106.922 108.800 0.020 0.000 3.105 38 G HA2 0.318 4.278 3.960 -0.000 0.000 0.277 38 G HA3 0.318 4.278 3.960 -0.000 0.000 0.277 38 G C 0.321 175.232 174.900 0.018 0.000 1.375 38 G CA 0.041 45.149 45.100 0.014 0.000 0.962 38 G HN 0.012 nan 8.290 nan 0.000 0.541 39 Q N -1.053 118.736 119.800 -0.017 0.000 2.112 39 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 39 Q C 1.404 177.449 176.000 0.075 0.000 0.987 39 Q CA 2.450 58.235 55.803 -0.030 0.000 0.858 39 Q CB -0.276 28.374 28.738 -0.146 0.000 0.905 39 Q HN 0.523 nan 8.270 nan 0.000 0.420 40 H N -0.937 118.136 119.070 0.006 0.000 2.551 40 H HA 0.340 4.896 4.556 -0.000 0.000 0.271 40 H C 1.639 176.969 175.328 0.003 0.000 0.984 40 H CA 0.350 56.401 56.048 0.005 0.000 1.164 40 H CB -0.004 29.761 29.762 0.006 0.000 1.437 40 H HN 0.497 nan 8.280 nan 0.000 0.550 41 G N 0.807 109.677 108.800 0.117 0.000 2.532 41 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.222 41 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.222 41 G C 1.777 176.704 174.900 0.045 0.000 1.102 41 G CA 0.843 45.981 45.100 0.063 0.000 0.742 41 G HN 0.468 nan 8.290 nan 0.000 0.577 42 A N -0.460 122.391 122.820 0.052 0.000 2.272 42 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 42 A C 1.614 179.204 177.584 0.009 0.000 1.183 42 A CA 0.699 52.753 52.037 0.028 0.000 0.719 42 A CB -0.148 18.872 19.000 0.033 0.000 0.771 42 A HN 0.251 nan 8.150 nan 0.000 0.484 43 R N -0.640 119.865 120.500 0.007 0.000 2.782 43 R HA 0.391 4.731 4.340 -0.000 0.000 0.258 43 R C -0.189 176.109 176.300 -0.003 0.000 1.055 43 R CA -0.609 55.484 56.100 -0.011 0.000 1.065 43 R CB 0.637 30.918 30.300 -0.031 0.000 1.172 43 R HN 0.189 nan 8.270 nan 0.000 0.510 44 K N 2.937 123.332 120.400 -0.007 0.000 2.432 44 K HA 0.253 4.573 4.320 -0.000 0.000 0.226 44 K C -1.971 174.627 176.600 -0.003 0.000 1.057 44 K CA -1.285 54.999 56.287 -0.004 0.000 1.034 44 K CB 0.497 32.994 32.500 -0.005 0.000 1.561 44 K HN 0.371 nan 8.250 nan 0.000 0.492 45 P HA 0.179 nan 4.420 nan 0.000 0.274 45 P C -0.920 176.382 177.300 0.003 0.000 1.231 45 P CA -0.364 62.738 63.100 0.003 0.000 0.790 45 P CB 0.996 32.702 31.700 0.010 0.000 0.951 46 R N 1.326 121.829 120.500 0.005 0.000 2.346 46 R HA 0.514 4.854 4.340 -0.000 0.000 0.311 46 R C -0.432 175.874 176.300 0.010 0.000 0.983 46 R CA -0.924 55.180 56.100 0.006 0.000 0.880 46 R CB 0.856 31.160 30.300 0.007 0.000 1.100 46 R HN 0.376 nan 8.270 nan 0.000 0.453 47 L N 1.000 122.226 121.223 0.004 0.000 2.325 47 L HA 0.354 4.694 4.340 -0.000 0.000 0.278 47 L C 0.371 177.248 176.870 0.012 0.000 1.023 47 L CA 0.083 54.925 54.840 0.004 0.000 0.811 47 L CB 1.878 43.925 42.059 -0.020 0.000 1.249 47 L HN 0.550 nan 8.230 nan 0.000 0.431 48 S N 0.421 116.140 115.700 0.033 0.000 2.722 48 S HA 0.255 4.725 4.470 -0.000 0.000 0.292 48 S C 0.722 175.349 174.600 0.044 0.000 1.135 48 S CA -0.410 57.817 58.200 0.046 0.000 1.003 48 S CB 0.877 64.121 63.200 0.073 0.000 1.067 48 S HN 0.771 nan 8.310 nan 0.000 0.546 49 D N 0.477 120.904 120.400 0.045 0.000 2.248 49 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 49 D C 1.364 177.691 176.300 0.045 0.000 1.011 49 D CA 2.542 56.563 54.000 0.034 0.000 0.868 49 D CB -0.356 40.469 40.800 0.042 0.000 0.931 49 D HN 0.667 nan 8.370 nan 0.000 0.449 50 Y N 0.845 121.135 120.300 -0.017 0.000 2.089 50 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 50 Y C 2.409 178.301 175.900 -0.014 0.000 1.139 50 Y CA 2.164 60.255 58.100 -0.016 0.000 1.123 50 Y CB -0.858 37.596 38.460 -0.010 0.000 0.980 50 Y HN -0.023 nan 8.280 nan 0.000 0.493 51 G N 0.185 108.875 108.800 -0.183 0.000 2.529 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 51 G C 1.728 176.486 174.900 -0.236 0.000 1.177 51 G CA 2.111 47.054 45.100 -0.261 0.000 0.773 51 G HN 0.411 nan 8.290 nan 0.000 0.573 52 V N 0.563 120.395 119.914 -0.136 0.000 2.255 52 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 52 V C 2.890 178.897 176.094 -0.145 0.000 1.051 52 V CA 2.469 64.704 62.300 -0.108 0.000 1.018 52 V CB -0.889 30.896 31.823 -0.063 0.000 0.641 52 V HN 0.455 nan 8.190 nan 0.000 0.445 53 Q N -0.718 118.981 119.800 -0.168 0.000 2.112 53 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 53 Q C 2.363 178.241 176.000 -0.203 0.000 0.987 53 Q CA 1.783 57.482 55.803 -0.174 0.000 0.858 53 Q CB -0.354 28.299 28.738 -0.142 0.000 0.905 53 Q HN 0.496 nan 8.270 nan 0.000 0.420 54 L N 0.712 121.738 121.223 -0.328 0.000 2.017 54 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 54 L C 2.238 179.008 176.870 -0.167 0.000 1.073 54 L CA 1.785 56.448 54.840 -0.296 0.000 0.745 54 L CB -0.432 41.326 42.059 -0.503 0.000 0.894 54 L HN 0.154 nan 8.230 nan 0.000 0.432 55 R N 0.461 120.866 120.500 -0.158 0.000 2.103 55 R HA -0.251 4.089 4.340 -0.000 0.000 0.234 55 R C 2.154 178.403 176.300 -0.084 0.000 1.132 55 R CA 1.941 57.978 56.100 -0.104 0.000 0.925 55 R CB -0.790 29.456 30.300 -0.090 0.000 0.842 55 R HN 0.412 nan 8.270 nan 0.000 0.430 56 E N 0.564 120.715 120.200 -0.081 0.000 2.086 56 E HA -0.267 4.083 4.350 -0.000 0.000 0.205 56 E C 1.789 178.359 176.600 -0.049 0.000 1.027 56 E CA 1.958 58.323 56.400 -0.059 0.000 0.830 56 E CB -0.160 29.505 29.700 -0.059 0.000 0.751 56 E HN 0.104 nan 8.360 nan 0.000 0.456 57 K N 0.105 120.473 120.400 -0.053 0.000 2.026 57 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 57 K C 2.194 178.799 176.600 0.009 0.000 1.048 57 K CA 1.910 58.201 56.287 0.007 0.000 0.929 57 K CB -0.286 32.200 32.500 -0.023 0.000 0.713 57 K HN 0.132 nan 8.250 nan 0.000 0.439 58 Q N 1.268 121.049 119.800 -0.032 0.000 2.084 58 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 58 Q C 2.053 177.995 176.000 -0.096 0.000 0.978 58 Q CA 1.948 57.719 55.803 -0.053 0.000 0.844 58 Q CB -0.141 28.561 28.738 -0.060 0.000 0.898 58 Q HN 0.368 nan 8.270 nan 0.000 0.426 59 K N -0.613 119.733 120.400 -0.089 0.000 1.965 59 K HA -0.150 4.170 4.320 -0.000 0.000 0.218 59 K C 1.922 178.461 176.600 -0.101 0.000 1.048 59 K CA 1.673 57.903 56.287 -0.096 0.000 0.960 59 K CB -0.848 31.606 32.500 -0.077 0.000 0.732 59 K HN 0.162 nan 8.250 nan 0.000 0.444 60 V N 1.953 121.815 119.914 -0.087 0.000 2.428 60 V HA -0.328 3.792 4.120 -0.000 0.000 0.255 60 V C 2.569 178.518 176.094 -0.241 0.000 1.080 60 V CA 2.462 64.705 62.300 -0.096 0.000 1.083 60 V CB -0.532 31.240 31.823 -0.085 0.000 0.665 60 V HN 0.483 nan 8.190 nan 0.000 0.461 61 R N 0.300 120.566 120.500 -0.390 0.000 2.056 61 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 61 R C 2.539 178.687 176.300 -0.253 0.000 1.149 61 R CA 1.563 57.300 56.100 -0.604 0.000 0.937 61 R CB -0.418 29.530 30.300 -0.586 0.000 0.835 61 R HN 0.698 nan 8.270 nan 0.000 0.430 62 R N 0.457 120.851 120.500 -0.176 0.000 2.341 62 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 62 R C 1.779 178.026 176.300 -0.088 0.000 1.082 62 R CA 1.097 57.113 56.100 -0.139 0.000 1.017 62 R CB -0.488 29.697 30.300 -0.190 0.000 0.860 62 R HN 0.355 nan 8.270 nan 0.000 0.473 63 I N 0.000 120.557 120.570 -0.023 0.000 2.761 63 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 63 I C 0.870 176.957 176.117 -0.049 0.000 1.198 63 I CA 0.999 62.301 61.300 0.004 0.000 1.482 63 I CB 0.083 38.154 38.000 0.119 0.000 1.100 63 I HN 0.124 nan 8.210 nan 0.000 0.445 64 Y N -0.084 120.135 120.300 -0.135 0.000 2.557 64 Y HA 0.342 4.892 4.550 0.000 0.000 0.247 64 Y C 1.749 177.609 175.900 -0.066 0.000 1.164 64 Y CA 0.071 58.111 58.100 -0.101 0.000 1.218 64 Y CB 0.442 38.832 38.460 -0.115 0.000 1.210 64 Y HN 0.186 nan 8.280 nan 0.000 0.529 65 G N 0.186 109.014 108.800 0.047 0.000 2.328 65 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.256 65 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.256 65 G C 0.413 175.348 174.900 0.057 0.000 1.014 65 G CA 0.248 45.371 45.100 0.039 0.000 0.620 65 G HN 0.407 nan 8.290 nan 0.000 0.530 66 V N -0.050 119.909 119.914 0.075 0.000 2.814 66 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 66 V C 1.229 177.364 176.094 0.069 0.000 1.089 66 V CA -0.007 62.354 62.300 0.102 0.000 1.212 66 V CB 0.806 32.710 31.823 0.135 0.000 0.912 66 V HN 0.441 nan 8.190 nan 0.000 0.497 67 L N 1.506 122.805 121.223 0.126 0.000 2.416 67 L HA 0.455 4.795 4.340 -0.000 0.000 0.263 67 L C 1.623 178.618 176.870 0.208 0.000 1.065 67 L CA -0.496 54.420 54.840 0.128 0.000 0.798 67 L CB 1.133 43.260 42.059 0.112 0.000 1.267 67 L HN 0.883 nan 8.230 nan 0.000 0.467 68 E N 0.877 121.195 120.200 0.197 0.000 2.028 68 E HA -0.312 4.038 4.350 -0.000 0.000 0.217 68 E C 1.953 178.693 176.600 0.233 0.000 1.039 68 E CA 2.172 58.720 56.400 0.247 0.000 0.882 68 E CB -0.107 29.690 29.700 0.161 0.000 0.794 68 E HN 0.449 nan 8.360 nan 0.000 0.488 69 R N 0.476 121.058 120.500 0.137 0.000 2.168 69 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 69 R C 2.538 178.901 176.300 0.104 0.000 1.123 69 R CA 2.585 58.738 56.100 0.089 0.000 0.928 69 R CB -1.094 29.238 30.300 0.054 0.000 0.873 69 R HN 0.467 nan 8.270 nan 0.000 0.434 70 Q N -1.498 118.372 119.800 0.116 0.000 2.077 70 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 70 Q C 1.991 178.115 176.000 0.206 0.000 0.989 70 Q CA 2.049 57.900 55.803 0.081 0.000 0.853 70 Q CB -0.331 28.479 28.738 0.120 0.000 0.907 70 Q HN 0.375 nan 8.270 nan 0.000 0.418 71 F N 1.195 121.265 119.950 0.199 0.000 2.102 71 F HA -0.194 4.333 4.527 0.000 0.000 0.298 71 F C 2.409 178.414 175.800 0.343 0.000 1.105 71 F CA 1.709 59.905 58.000 0.327 0.000 1.239 71 F CB -0.547 38.579 39.000 0.210 0.000 0.991 71 F HN -0.031 nan 8.300 nan 0.000 0.474 72 R N 0.790 121.443 120.500 0.256 0.000 2.122 72 R HA -0.267 4.073 4.340 -0.000 0.000 0.236 72 R C 1.999 178.399 176.300 0.166 0.000 1.129 72 R CA 2.613 58.823 56.100 0.185 0.000 0.925 72 R CB -0.977 29.340 30.300 0.028 0.000 0.850 72 R HN 0.488 nan 8.270 nan 0.000 0.431 73 N N -1.416 117.324 118.700 0.067 0.000 2.132 73 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 73 N C 1.515 177.041 175.510 0.027 0.000 1.015 73 N CA 1.693 54.740 53.050 -0.006 0.000 0.864 73 N CB -0.366 38.052 38.487 -0.114 0.000 1.006 73 N HN 0.233 nan 8.380 nan 0.000 0.430 74 Y N 0.123 120.484 120.300 0.101 0.000 2.114 74 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 74 Y C 2.385 178.313 175.900 0.047 0.000 1.143 74 Y CA 1.187 59.339 58.100 0.086 0.000 1.135 74 Y CB -1.010 37.553 38.460 0.171 0.000 0.980 74 Y HN 0.168 nan 8.280 nan 0.000 0.499 75 Y N 1.069 121.424 120.300 0.092 0.000 2.165 75 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 75 Y C 2.486 178.414 175.900 0.048 0.000 1.155 75 Y CA 2.108 60.217 58.100 0.015 0.000 1.164 75 Y CB -0.467 37.995 38.460 0.004 0.000 0.978 75 Y HN 0.036 nan 8.280 nan 0.000 0.513 76 K N 0.034 120.461 120.400 0.045 0.000 2.173 76 K HA -0.314 4.006 4.320 -0.000 0.000 0.207 76 K C 2.054 178.564 176.600 -0.150 0.000 1.046 76 K CA 2.086 58.332 56.287 -0.068 0.000 0.929 76 K CB -0.174 32.337 32.500 0.019 0.000 0.720 76 K HN 0.534 nan 8.250 nan 0.000 0.453 77 E N -0.444 119.703 120.200 -0.087 0.000 2.140 77 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 77 E C 1.659 178.193 176.600 -0.110 0.000 0.973 77 E CA 0.861 57.221 56.400 -0.066 0.000 0.829 77 E CB -0.081 29.624 29.700 0.009 0.000 0.781 77 E HN 0.324 nan 8.360 nan 0.000 0.466 78 A N 1.001 123.741 122.820 -0.134 0.000 1.958 78 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 78 A C 2.365 179.825 177.584 -0.208 0.000 1.178 78 A CA 2.281 54.230 52.037 -0.147 0.000 0.642 78 A CB -0.929 17.992 19.000 -0.132 0.000 0.816 78 A HN 0.426 nan 8.150 nan 0.000 0.453 79 A N 0.110 122.718 122.820 -0.354 0.000 1.943 79 A HA 0.030 4.350 4.320 -0.000 0.000 0.213 79 A C 2.142 179.632 177.584 -0.156 0.000 1.181 79 A CA 1.135 53.007 52.037 -0.276 0.000 0.653 79 A CB -0.382 18.378 19.000 -0.398 0.000 0.833 79 A HN 0.697 nan 8.150 nan 0.000 0.451 80 R N -0.062 120.351 120.500 -0.145 0.000 2.120 80 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 80 R C 0.165 176.428 176.300 -0.062 0.000 1.123 80 R CA 0.478 56.526 56.100 -0.086 0.000 0.975 80 R CB -0.887 29.369 30.300 -0.073 0.000 0.866 80 R HN 0.361 nan 8.270 nan 0.000 0.446 81 L N 2.421 123.606 121.223 -0.062 0.000 2.456 81 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 81 L C 1.185 178.033 176.870 -0.036 0.000 1.189 81 L CA -0.044 54.772 54.840 -0.041 0.000 0.846 81 L CB 0.694 42.733 42.059 -0.034 0.000 1.111 81 L HN 0.223 nan 8.230 nan 0.000 0.475 82 K N 2.075 122.460 120.400 -0.025 0.000 2.286 82 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 82 K C 1.023 177.612 176.600 -0.019 0.000 1.045 82 K CA 0.798 57.073 56.287 -0.020 0.000 0.935 82 K CB -0.234 32.258 32.500 -0.014 0.000 0.737 82 K HN 0.833 nan 8.250 nan 0.000 0.460 83 G N 1.698 110.486 108.800 -0.021 0.000 2.580 83 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.278 83 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.278 83 G C -0.501 174.385 174.900 -0.022 0.000 1.212 83 G CA -0.672 44.417 45.100 -0.019 0.000 0.939 83 G HN 0.250 nan 8.290 nan 0.000 0.513 84 N N -0.090 118.599 118.700 -0.018 0.000 2.440 84 N HA -0.044 4.696 4.740 -0.000 0.000 0.265 84 N C 1.276 176.776 175.510 -0.016 0.000 1.239 84 N CA 0.433 53.475 53.050 -0.013 0.000 0.909 84 N CB 0.740 39.222 38.487 -0.009 0.000 1.066 84 N HN 0.285 nan 8.380 nan 0.000 0.474 85 T N 3.282 117.825 114.554 -0.018 0.000 2.714 85 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 85 T C 1.741 176.445 174.700 0.007 0.000 1.036 85 T CA 1.827 63.911 62.100 -0.027 0.000 1.148 85 T CB -0.603 68.252 68.868 -0.022 0.000 0.856 85 T HN 0.771 nan 8.240 nan 0.000 0.462 86 G N 1.425 110.239 108.800 0.024 0.000 2.806 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.214 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.214 86 G C 1.319 176.223 174.900 0.007 0.000 1.331 86 G CA 0.941 46.060 45.100 0.031 0.000 0.807 86 G HN 0.397 nan 8.290 nan 0.000 0.644 87 E N 0.927 121.121 120.200 -0.011 0.000 2.086 87 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 87 E C 2.546 179.126 176.600 -0.033 0.000 1.012 87 E CA 1.684 58.066 56.400 -0.030 0.000 0.812 87 E CB -0.435 29.243 29.700 -0.037 0.000 0.743 87 E HN 0.288 nan 8.360 nan 0.000 0.453 88 N N 0.762 119.447 118.700 -0.026 0.000 2.112 88 N HA -0.248 4.492 4.740 -0.000 0.000 0.200 88 N C 1.794 177.287 175.510 -0.028 0.000 1.011 88 N CA 1.564 54.598 53.050 -0.027 0.000 0.891 88 N CB -0.779 37.689 38.487 -0.032 0.000 1.060 88 N HN 0.149 nan 8.380 nan 0.000 0.478 89 L N 0.496 121.709 121.223 -0.017 0.000 1.955 89 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 89 L C 1.901 178.719 176.870 -0.087 0.000 1.072 89 L CA 1.580 56.412 54.840 -0.013 0.000 0.755 89 L CB -0.862 41.222 42.059 0.042 0.000 0.888 89 L HN 0.149 nan 8.230 nan 0.000 0.432 90 L N -0.054 121.119 121.223 -0.082 0.000 2.021 90 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 90 L C 2.820 179.614 176.870 -0.126 0.000 1.074 90 L CA 2.248 57.011 54.840 -0.129 0.000 0.760 90 L CB -2.374 39.640 42.059 -0.075 0.000 0.889 90 L HN 0.505 nan 8.230 nan 0.000 0.433 91 A N -0.263 122.505 122.820 -0.087 0.000 1.903 91 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 91 A C 2.293 179.848 177.584 -0.049 0.000 1.191 91 A CA 1.637 53.640 52.037 -0.057 0.000 0.638 91 A CB -0.629 18.348 19.000 -0.038 0.000 0.823 91 A HN 0.331 nan 8.150 nan 0.000 0.451 92 L N -0.810 120.356 121.223 -0.095 0.000 2.017 92 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 92 L C 2.665 179.361 176.870 -0.289 0.000 1.073 92 L CA 1.596 56.354 54.840 -0.138 0.000 0.745 92 L CB -1.397 40.581 42.059 -0.134 0.000 0.894 92 L HN 0.421 nan 8.230 nan 0.000 0.432 93 L N -0.404 120.557 121.223 -0.437 0.000 2.042 93 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 93 L C 2.540 179.378 176.870 -0.053 0.000 1.076 93 L CA 1.331 55.844 54.840 -0.545 0.000 0.749 93 L CB -0.272 41.186 42.059 -1.001 0.000 0.893 93 L HN 0.264 nan 8.230 nan 0.000 0.432 94 E N -0.056 120.188 120.200 0.072 0.000 2.208 94 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 94 E C 2.009 178.774 176.600 0.275 0.000 0.988 94 E CA 0.981 57.559 56.400 0.297 0.000 0.828 94 E CB -0.106 29.718 29.700 0.207 0.000 0.763 94 E HN 0.348 nan 8.360 nan 0.000 0.478 95 G N 0.210 109.098 108.800 0.147 0.000 2.559 95 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 95 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 95 G C 0.451 175.411 174.900 0.099 0.000 1.126 95 G CA -0.204 44.949 45.100 0.088 0.000 0.778 95 G HN 0.090 nan 8.290 nan 0.000 0.543 96 R N 0.076 120.666 120.500 0.150 0.000 2.484 96 R HA 0.151 4.491 4.340 -0.000 0.000 0.293 96 R C 1.363 177.790 176.300 0.212 0.000 1.023 96 R CA -0.483 55.736 56.100 0.197 0.000 1.037 96 R CB 0.820 31.253 30.300 0.221 0.000 0.951 96 R HN 0.209 nan 8.270 nan 0.000 0.418 97 L N 3.821 125.182 121.223 0.229 0.000 1.978 97 L HA -0.335 4.005 4.340 -0.000 0.000 0.218 97 L C 1.876 178.853 176.870 0.178 0.000 1.075 97 L CA 2.378 57.334 54.840 0.193 0.000 0.767 97 L CB -0.350 41.815 42.059 0.176 0.000 0.890 97 L HN 0.799 nan 8.230 nan 0.000 0.434 98 D N -0.956 119.550 120.400 0.177 0.000 2.157 98 D HA -0.330 4.310 4.640 -0.000 0.000 0.191 98 D C 1.799 178.201 176.300 0.171 0.000 1.004 98 D CA 2.156 56.253 54.000 0.161 0.000 0.854 98 D CB -1.018 39.870 40.800 0.147 0.000 0.936 98 D HN 0.505 nan 8.370 nan 0.000 0.446 99 N N 0.180 118.988 118.700 0.179 0.000 2.084 99 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 99 N C 1.879 177.532 175.510 0.237 0.000 1.030 99 N CA 1.951 55.104 53.050 0.172 0.000 0.849 99 N CB -0.239 38.383 38.487 0.226 0.000 1.012 99 N HN 0.110 nan 8.380 nan 0.000 0.423 100 V N -0.012 120.053 119.914 0.251 0.000 2.278 100 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 100 V C 2.350 178.560 176.094 0.192 0.000 1.062 100 V CA 1.738 64.193 62.300 0.259 0.000 1.038 100 V CB -0.728 31.244 31.823 0.248 0.000 0.646 100 V HN 0.219 nan 8.190 nan 0.000 0.447 101 V N -0.969 119.072 119.914 0.212 0.000 2.252 101 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 101 V C 2.213 178.398 176.094 0.150 0.000 1.056 101 V CA 2.764 65.217 62.300 0.254 0.000 1.022 101 V CB -0.811 31.162 31.823 0.250 0.000 0.641 101 V HN 0.687 nan 8.190 nan 0.000 0.445 102 Y N 1.144 121.465 120.300 0.035 0.000 2.256 102 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 102 Y C 2.559 178.392 175.900 -0.111 0.000 1.155 102 Y CA 1.592 59.672 58.100 -0.033 0.000 1.203 102 Y CB -0.087 38.347 38.460 -0.043 0.000 0.980 102 Y HN 0.076 nan 8.280 nan 0.000 0.530 103 R N -0.132 120.352 120.500 -0.027 0.000 2.276 103 R HA 0.016 4.356 4.340 -0.000 0.000 0.203 103 R C 1.094 177.186 176.300 -0.346 0.000 1.017 103 R CA 0.946 56.951 56.100 -0.159 0.000 1.010 103 R CB -0.363 29.944 30.300 0.012 0.000 0.900 103 R HN 0.488 nan 8.270 nan 0.000 0.469 104 M N -0.624 118.721 119.600 -0.424 0.000 2.560 104 M HA 0.195 4.675 4.480 -0.000 0.000 0.297 104 M C 0.770 176.465 176.300 -1.009 0.000 1.201 104 M CA 0.201 55.076 55.300 -0.707 0.000 0.973 104 M CB 1.010 33.135 32.600 -0.792 0.000 1.401 104 M HN 0.301 nan 8.290 nan 0.000 0.497 105 G N 0.862 109.260 108.800 -0.669 0.000 2.640 105 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 105 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 105 G C 0.074 174.781 174.900 -0.322 0.000 1.222 105 G CA -0.269 44.526 45.100 -0.510 0.000 0.729 105 G HN 0.393 nan 8.290 nan 0.000 0.516 106 F N 2.473 122.356 119.950 -0.111 0.000 2.635 106 F HA 0.387 4.914 4.527 -0.000 0.000 0.379 106 F C 1.463 177.231 175.800 -0.052 0.000 1.094 106 F CA 0.900 58.861 58.000 -0.065 0.000 1.300 106 F CB -0.660 38.319 39.000 -0.035 0.000 1.035 106 F HN 1.627 nan 8.300 nan 0.000 0.581 107 G N 1.013 109.906 108.800 0.154 0.000 2.892 107 G HA2 0.209 4.169 3.960 -0.000 0.000 0.686 107 G HA3 0.209 4.169 3.960 -0.000 0.000 0.686 107 G C 0.432 175.372 174.900 0.066 0.000 1.244 107 G CA -0.413 44.751 45.100 0.108 0.000 0.947 107 G HN 1.177 nan 8.290 nan 0.000 0.584 108 A N 2.095 124.963 122.820 0.080 0.000 1.822 108 A HA 0.491 4.811 4.320 -0.000 0.000 0.214 108 A C 2.032 179.758 177.584 0.235 0.000 1.245 108 A CA 2.826 54.914 52.037 0.084 0.000 0.608 108 A CB -0.891 18.155 19.000 0.076 0.000 0.896 108 A HN 2.582 nan 8.150 nan 0.000 0.457 109 T N -3.811 110.900 114.554 0.262 0.000 2.927 109 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 109 T C 0.869 175.703 174.700 0.223 0.000 0.998 109 T CA -0.381 61.904 62.100 0.310 0.000 1.019 109 T CB 1.149 70.096 68.868 0.131 0.000 1.061 109 T HN 0.367 nan 8.240 nan 0.000 0.518 110 R N 0.723 121.137 120.500 -0.143 0.000 2.103 110 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 110 R C 2.669 178.975 176.300 0.011 0.000 1.142 110 R CA 1.506 57.520 56.100 -0.144 0.000 0.960 110 R CB -1.091 28.984 30.300 -0.375 0.000 0.858 110 R HN 0.834 nan 8.270 nan 0.000 0.439 111 A N 1.191 124.018 122.820 0.011 0.000 1.933 111 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 111 A C 2.059 179.685 177.584 0.070 0.000 1.175 111 A CA 1.570 53.638 52.037 0.050 0.000 0.628 111 A CB -0.388 18.645 19.000 0.055 0.000 0.814 111 A HN 0.448 nan 8.150 nan 0.000 0.444 112 E N -0.203 120.046 120.200 0.081 0.000 2.106 112 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 112 E C 2.013 178.664 176.600 0.085 0.000 0.984 112 E CA 0.911 57.356 56.400 0.075 0.000 0.806 112 E CB -0.236 29.515 29.700 0.084 0.000 0.750 112 E HN 0.531 nan 8.360 nan 0.000 0.458 113 A N 1.667 124.563 122.820 0.127 0.000 1.968 113 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 113 A C 2.181 179.835 177.584 0.117 0.000 1.169 113 A CA 1.091 53.213 52.037 0.141 0.000 0.638 113 A CB -0.519 18.604 19.000 0.205 0.000 0.812 113 A HN 0.182 nan 8.150 nan 0.000 0.446 114 R N 0.095 120.660 120.500 0.108 0.000 2.097 114 R HA -0.284 4.056 4.340 -0.000 0.000 0.236 114 R C 2.416 178.792 176.300 0.127 0.000 1.135 114 R CA 2.432 58.599 56.100 0.112 0.000 0.934 114 R CB -0.611 29.751 30.300 0.103 0.000 0.846 114 R HN 0.723 nan 8.270 nan 0.000 0.431 115 Q N 0.467 120.338 119.800 0.118 0.000 2.112 115 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 115 Q C 2.306 178.390 176.000 0.140 0.000 0.987 115 Q CA 2.098 57.990 55.803 0.149 0.000 0.858 115 Q CB -0.297 28.429 28.738 -0.021 0.000 0.905 115 Q HN 0.517 nan 8.270 nan 0.000 0.420 116 L N -0.107 121.147 121.223 0.051 0.000 2.127 116 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 116 L C 2.308 179.227 176.870 0.081 0.000 1.089 116 L CA 0.811 55.674 54.840 0.038 0.000 0.757 116 L CB -0.277 41.800 42.059 0.030 0.000 0.899 116 L HN 0.210 nan 8.230 nan 0.000 0.434 117 V N -1.354 118.621 119.914 0.103 0.000 2.255 117 V HA -0.252 3.868 4.120 -0.000 0.000 0.243 117 V C 2.599 178.752 176.094 0.099 0.000 1.038 117 V CA 1.829 64.181 62.300 0.087 0.000 1.008 117 V CB -0.565 31.315 31.823 0.094 0.000 0.645 117 V HN 0.524 nan 8.190 nan 0.000 0.449 118 S N 0.439 116.222 115.700 0.138 0.000 2.365 118 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 118 S C 1.632 176.255 174.600 0.039 0.000 1.039 118 S CA 1.953 60.206 58.200 0.088 0.000 1.033 118 S CB -0.641 62.610 63.200 0.085 0.000 0.887 118 S HN 0.755 nan 8.310 nan 0.000 0.447 119 H N 1.766 120.845 119.070 0.015 0.000 2.832 119 H HA 0.338 4.894 4.556 -0.000 0.000 0.297 119 H C 0.708 176.035 175.328 -0.002 0.000 1.103 119 H CA 0.429 56.481 56.048 0.007 0.000 1.201 119 H CB -0.696 29.070 29.762 0.007 0.000 1.291 119 H HN 0.452 nan 8.280 nan 0.000 0.614 120 K N -1.032 119.410 120.400 0.070 0.000 2.960 120 K HA -0.289 4.031 4.320 -0.000 0.000 0.259 120 K C 1.062 177.676 176.600 0.023 0.000 1.025 120 K CA 0.427 56.733 56.287 0.031 0.000 0.756 120 K CB -1.118 31.392 32.500 0.015 0.000 1.221 120 K HN 0.562 nan 8.250 nan 0.000 0.483 121 A N -0.004 122.836 122.820 0.034 0.000 2.132 121 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 121 A C 0.772 178.327 177.584 -0.048 0.000 1.154 121 A CA 0.340 52.374 52.037 -0.005 0.000 0.753 121 A CB 0.263 19.262 19.000 -0.002 0.000 0.826 121 A HN 0.208 nan 8.150 nan 0.000 0.469 122 I N -0.588 119.959 120.570 -0.039 0.000 2.676 122 I HA 0.588 4.758 4.170 -0.000 0.000 0.309 122 I C -0.058 176.011 176.117 -0.080 0.000 0.990 122 I CA -0.583 60.673 61.300 -0.072 0.000 1.168 122 I CB 1.187 39.163 38.000 -0.040 0.000 1.343 122 I HN 0.416 nan 8.210 nan 0.000 0.482 123 M N 4.261 123.801 119.600 -0.100 0.000 2.365 123 M HA 0.575 5.055 4.480 -0.000 0.000 0.287 123 M C -2.304 173.934 176.300 -0.102 0.000 1.154 123 M CA -0.467 54.774 55.300 -0.100 0.000 0.941 123 M CB 2.226 34.780 32.600 -0.078 0.000 1.704 123 M HN 0.200 nan 8.290 nan 0.000 0.479 124 V N 4.733 124.570 119.914 -0.128 0.000 2.487 124 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 124 V C -0.422 175.637 176.094 -0.057 0.000 1.028 124 V CA -0.450 61.786 62.300 -0.107 0.000 0.860 124 V CB 1.502 33.198 31.823 -0.211 0.000 0.991 124 V HN 1.107 nan 8.190 nan 0.000 0.427 125 N N 3.746 122.436 118.700 -0.015 0.000 2.738 125 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 125 N C 0.985 176.493 175.510 -0.002 0.000 1.047 125 N CA 1.456 54.509 53.050 0.006 0.000 0.707 125 N CB -1.105 37.396 38.487 0.023 0.000 0.937 125 N HN 1.548 nan 8.380 nan 0.000 0.545 126 G N -1.359 107.433 108.800 -0.012 0.000 2.168 126 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 126 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 126 G C 0.056 174.946 174.900 -0.018 0.000 0.997 126 G CA 0.760 45.852 45.100 -0.014 0.000 0.708 126 G HN 0.592 nan 8.290 nan 0.000 0.520 127 R N -1.020 119.462 120.500 -0.030 0.000 2.538 127 R HA 0.590 4.930 4.340 -0.000 0.000 0.292 127 R C 0.094 176.359 176.300 -0.057 0.000 1.008 127 R CA -0.430 55.651 56.100 -0.032 0.000 0.896 127 R CB 2.128 32.418 30.300 -0.018 0.000 1.187 127 R HN 0.423 nan 8.270 nan 0.000 0.440 128 V N 4.336 124.223 119.914 -0.045 0.000 2.963 128 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 128 V C -0.565 175.492 176.094 -0.062 0.000 1.077 128 V CA 0.238 62.506 62.300 -0.053 0.000 1.124 128 V CB 1.162 32.966 31.823 -0.031 0.000 0.987 128 V HN 0.497 nan 8.190 nan 0.000 0.487 129 V N 5.816 125.685 119.914 -0.076 0.000 3.049 129 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 129 V C -0.200 175.880 176.094 -0.023 0.000 1.148 129 V CA -0.408 61.847 62.300 -0.075 0.000 0.990 129 V CB 2.229 33.920 31.823 -0.220 0.000 1.039 129 V HN 0.962 nan 8.190 nan 0.000 0.430 130 N N 1.625 120.335 118.700 0.018 0.000 2.390 130 N HA 0.251 4.991 4.740 -0.000 0.000 0.259 130 N C -0.939 174.611 175.510 0.067 0.000 1.395 130 N CA -0.103 52.970 53.050 0.039 0.000 0.852 130 N CB 0.899 39.399 38.487 0.023 0.000 1.371 130 N HN 0.586 nan 8.380 nan 0.000 0.491 131 I N 1.386 122.016 120.570 0.100 0.000 2.502 131 I HA 0.338 4.508 4.170 -0.000 0.000 0.276 131 I C 1.393 177.615 176.117 0.175 0.000 1.057 131 I CA -0.563 60.820 61.300 0.139 0.000 1.163 131 I CB 1.602 39.709 38.000 0.179 0.000 1.288 131 I HN 0.068 nan 8.210 nan 0.000 0.479 132 A N 3.612 126.521 122.820 0.147 0.000 1.997 132 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 132 A C 2.267 179.974 177.584 0.205 0.000 1.172 132 A CA 2.434 54.569 52.037 0.164 0.000 0.645 132 A CB -0.500 18.587 19.000 0.145 0.000 0.813 132 A HN 0.730 nan 8.150 nan 0.000 0.454 133 S N -2.221 113.600 115.700 0.200 0.000 2.607 133 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 133 S C 0.509 175.239 174.600 0.216 0.000 0.969 133 S CA -0.153 58.180 58.200 0.222 0.000 0.927 133 S CB -0.773 62.525 63.200 0.163 0.000 0.772 133 S HN 0.493 nan 8.310 nan 0.000 0.533 134 Y N 2.681 123.038 120.300 0.095 0.000 2.811 134 Y HA 0.138 4.688 4.550 0.000 0.000 0.334 134 Y C 0.559 176.497 175.900 0.064 0.000 1.247 134 Y CA 0.028 58.168 58.100 0.066 0.000 1.526 134 Y CB 0.363 38.853 38.460 0.049 0.000 1.284 134 Y HN 0.145 nan 8.280 nan 0.000 0.586 135 Q N 5.199 124.876 119.800 -0.205 0.000 2.421 135 Q HA 0.313 4.653 4.340 -0.000 0.000 0.242 135 Q C -1.323 174.655 176.000 -0.037 0.000 1.024 135 Q CA -0.371 55.390 55.803 -0.071 0.000 0.891 135 Q CB 0.379 29.054 28.738 -0.105 0.000 1.222 135 Q HN 0.569 nan 8.270 nan 0.000 0.483 136 V N 3.517 123.475 119.914 0.074 0.000 2.446 136 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 136 V C 0.370 176.226 176.094 -0.398 0.000 1.030 136 V CA -0.094 62.175 62.300 -0.053 0.000 1.033 136 V CB 0.551 32.259 31.823 -0.191 0.000 0.993 136 V HN 0.720 nan 8.190 nan 0.000 0.477 137 S N 7.777 123.361 115.700 -0.192 0.000 2.655 137 S HA 0.436 4.906 4.470 -0.000 0.000 0.265 137 S C -2.053 172.501 174.600 -0.076 0.000 1.240 137 S CA -0.800 57.317 58.200 -0.138 0.000 0.986 137 S CB 1.057 64.256 63.200 -0.002 0.000 0.985 137 S HN 0.695 nan 8.310 nan 0.000 0.562 138 P HA 0.163 nan 4.420 nan 0.000 0.274 138 P C -0.214 177.265 177.300 0.299 0.000 1.260 138 P CA -0.084 63.335 63.100 0.533 0.000 0.793 138 P CB 0.224 32.156 31.700 0.387 0.000 1.048 139 N N -2.723 116.147 118.700 0.284 0.000 2.922 139 N HA -0.150 4.590 4.740 -0.000 0.000 0.231 139 N C -0.197 175.411 175.510 0.163 0.000 0.889 139 N CA 1.450 54.606 53.050 0.177 0.000 1.027 139 N CB -1.752 36.810 38.487 0.125 0.000 1.059 139 N HN 0.533 nan 8.380 nan 0.000 0.613 140 D N 0.926 121.441 120.400 0.192 0.000 2.372 140 D HA 0.310 4.950 4.640 -0.000 0.000 0.243 140 D C 0.723 177.113 176.300 0.150 0.000 1.121 140 D CA -0.144 53.939 54.000 0.139 0.000 0.898 140 D CB 1.415 42.277 40.800 0.102 0.000 1.202 140 D HN 0.121 nan 8.370 nan 0.000 0.428 141 V N -0.702 119.272 119.914 0.099 0.000 2.435 141 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 141 V C -0.041 176.097 176.094 0.073 0.000 1.030 141 V CA -0.866 61.490 62.300 0.092 0.000 0.881 141 V CB 1.582 33.443 31.823 0.063 0.000 0.983 141 V HN 0.199 nan 8.190 nan 0.000 0.445 142 V N 4.777 124.757 119.914 0.110 0.000 2.240 142 V HA 0.426 4.546 4.120 -0.000 0.000 0.265 142 V C 0.799 176.942 176.094 0.081 0.000 1.073 142 V CA 0.173 62.535 62.300 0.103 0.000 0.857 142 V CB -0.134 31.806 31.823 0.195 0.000 1.114 142 V HN 1.139 nan 8.190 nan 0.000 0.469 143 S N 4.726 120.416 115.700 -0.016 0.000 2.713 143 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 143 S C -0.338 174.137 174.600 -0.209 0.000 1.168 143 S CA -0.747 57.399 58.200 -0.091 0.000 0.994 143 S CB 1.749 64.913 63.200 -0.059 0.000 1.054 143 S HN 0.391 nan 8.310 nan 0.000 0.555 144 I N 0.337 120.754 120.570 -0.256 0.000 2.608 144 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 144 I C -0.085 175.933 176.117 -0.163 0.000 1.049 144 I CA -1.029 60.104 61.300 -0.279 0.000 1.063 144 I CB 1.773 39.511 38.000 -0.437 0.000 1.248 144 I HN 0.447 nan 8.210 nan 0.000 0.424 145 R N 3.688 124.112 120.500 -0.126 0.000 2.399 145 R HA 0.003 4.343 4.340 -0.000 0.000 0.324 145 R C 0.873 177.127 176.300 -0.077 0.000 1.030 145 R CA -0.080 55.971 56.100 -0.081 0.000 0.984 145 R CB 0.350 30.615 30.300 -0.058 0.000 0.961 145 R HN 0.620 nan 8.270 nan 0.000 0.433 146 E N 3.599 123.760 120.200 -0.065 0.000 2.136 146 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 146 E C 1.108 177.682 176.600 -0.044 0.000 1.019 146 E CA 1.919 58.286 56.400 -0.054 0.000 0.819 146 E CB -0.344 29.332 29.700 -0.040 0.000 0.739 146 E HN 0.487 nan 8.360 nan 0.000 0.458 147 K N 0.546 120.924 120.400 -0.036 0.000 2.442 147 K HA 0.091 4.411 4.320 -0.000 0.000 0.198 147 K C 1.579 178.161 176.600 -0.030 0.000 1.044 147 K CA 1.533 57.803 56.287 -0.027 0.000 0.948 147 K CB -0.226 32.262 32.500 -0.020 0.000 0.762 147 K HN 0.256 nan 8.250 nan 0.000 0.472 148 A N 0.901 123.695 122.820 -0.043 0.000 2.551 148 A HA 0.136 4.456 4.320 -0.000 0.000 0.252 148 A C 1.660 179.204 177.584 -0.066 0.000 1.199 148 A CA -0.051 51.958 52.037 -0.047 0.000 0.972 148 A CB 0.013 18.986 19.000 -0.045 0.000 1.153 148 A HN 0.356 nan 8.150 nan 0.000 0.559 149 K N -0.290 120.064 120.400 -0.077 0.000 2.305 149 K HA 0.082 4.402 4.320 -0.000 0.000 0.199 149 K C 1.243 177.809 176.600 -0.057 0.000 1.047 149 K CA 1.255 57.486 56.287 -0.094 0.000 0.976 149 K CB -0.038 32.396 32.500 -0.110 0.000 0.765 149 K HN 0.011 nan 8.250 nan 0.000 0.474 150 K N 1.659 122.034 120.400 -0.041 0.000 2.458 150 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 150 K C -0.272 176.314 176.600 -0.023 0.000 1.024 150 K CA 0.022 56.292 56.287 -0.027 0.000 1.108 150 K CB 0.062 32.549 32.500 -0.023 0.000 0.846 150 K HN 0.254 nan 8.250 nan 0.000 0.518 151 Q N -0.308 119.476 119.800 -0.028 0.000 2.332 151 Q HA 0.019 4.359 4.340 -0.000 0.000 0.263 151 Q C 1.052 177.043 176.000 -0.015 0.000 0.979 151 Q CA 0.203 55.992 55.803 -0.023 0.000 0.885 151 Q CB 1.285 30.005 28.738 -0.030 0.000 1.218 151 Q HN 0.229 nan 8.270 nan 0.000 0.405 152 S N 3.837 119.529 115.700 -0.012 0.000 2.359 152 S HA -0.292 4.178 4.470 -0.000 0.000 0.222 152 S C 1.643 176.242 174.600 -0.003 0.000 1.038 152 S CA 2.015 60.211 58.200 -0.007 0.000 1.051 152 S CB -0.104 63.092 63.200 -0.007 0.000 0.944 152 S HN 0.785 nan 8.310 nan 0.000 0.433 153 R N 0.754 121.252 120.500 -0.004 0.000 2.134 153 R HA -0.138 4.202 4.340 -0.000 0.000 0.248 153 R C 2.044 178.353 176.300 0.014 0.000 1.143 153 R CA 2.010 58.112 56.100 0.002 0.000 0.957 153 R CB -1.675 28.622 30.300 -0.004 0.000 0.867 153 R HN 0.379 nan 8.270 nan 0.000 0.441 154 V N 2.947 122.870 119.914 0.015 0.000 2.215 154 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 154 V C 2.662 178.790 176.094 0.057 0.000 1.054 154 V CA 2.536 64.861 62.300 0.042 0.000 1.012 154 V CB -0.901 30.927 31.823 0.009 0.000 0.639 154 V HN 0.565 nan 8.190 nan 0.000 0.448 155 K N 1.748 122.168 120.400 0.034 0.000 2.063 155 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 155 K C 2.230 178.837 176.600 0.012 0.000 1.048 155 K CA 2.013 58.316 56.287 0.027 0.000 0.928 155 K CB -0.914 31.594 32.500 0.013 0.000 0.713 155 K HN 0.412 nan 8.250 nan 0.000 0.442 156 A N 1.951 124.775 122.820 0.007 0.000 1.986 156 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 156 A C 2.518 180.098 177.584 -0.006 0.000 1.171 156 A CA 2.114 54.151 52.037 -0.000 0.000 0.640 156 A CB -0.711 18.291 19.000 0.002 0.000 0.811 156 A HN 0.545 nan 8.150 nan 0.000 0.451 157 A N -0.167 122.654 122.820 0.001 0.000 1.855 157 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 157 A C 2.060 179.610 177.584 -0.056 0.000 1.191 157 A CA 1.418 53.445 52.037 -0.017 0.000 0.613 157 A CB -0.694 18.309 19.000 0.007 0.000 0.829 157 A HN 0.471 nan 8.150 nan 0.000 0.442 158 L N 0.059 121.257 121.223 -0.042 0.000 2.261 158 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 158 L C 2.459 179.282 176.870 -0.077 0.000 1.114 158 L CA 1.602 56.393 54.840 -0.082 0.000 0.777 158 L CB -0.612 41.425 42.059 -0.036 0.000 0.910 158 L HN 0.608 nan 8.230 nan 0.000 0.440 159 E N 1.303 121.474 120.200 -0.048 0.000 2.013 159 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 159 E C 2.107 178.674 176.600 -0.055 0.000 1.018 159 E CA 2.125 58.500 56.400 -0.042 0.000 0.834 159 E CB -0.119 29.565 29.700 -0.026 0.000 0.770 159 E HN 0.476 nan 8.360 nan 0.000 0.459 160 L N -0.642 120.549 121.223 -0.054 0.000 2.217 160 L HA 0.106 4.446 4.340 -0.000 0.000 0.211 160 L C 2.414 179.230 176.870 -0.090 0.000 1.107 160 L CA 1.692 56.498 54.840 -0.056 0.000 0.783 160 L CB -2.016 40.021 42.059 -0.037 0.000 0.919 160 L HN 0.138 nan 8.230 nan 0.000 0.442 161 A N 1.036 123.780 122.820 -0.127 0.000 1.972 161 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 161 A C 2.379 179.862 177.584 -0.169 0.000 1.169 161 A CA 1.548 53.470 52.037 -0.192 0.000 0.635 161 A CB -0.571 18.274 19.000 -0.259 0.000 0.810 161 A HN 0.648 nan 8.150 nan 0.000 0.446 162 E N 0.151 120.272 120.200 -0.132 0.000 2.077 162 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 162 E C 1.960 178.503 176.600 -0.094 0.000 0.989 162 E CA 1.551 57.883 56.400 -0.113 0.000 0.800 162 E CB -0.272 29.377 29.700 -0.086 0.000 0.746 162 E HN 0.796 nan 8.360 nan 0.000 0.452 163 Q N 0.246 119.999 119.800 -0.078 0.000 2.230 163 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 163 Q C 1.243 177.203 176.000 -0.066 0.000 0.963 163 Q CA 0.493 56.260 55.803 -0.060 0.000 0.866 163 Q CB -0.117 28.594 28.738 -0.044 0.000 0.931 163 Q HN 0.065 nan 8.270 nan 0.000 0.452 164 R N 1.603 122.050 120.500 -0.088 0.000 2.615 164 R HA 0.046 4.386 4.340 -0.000 0.000 0.270 164 R C -0.134 176.097 176.300 -0.116 0.000 1.081 164 R CA -0.397 55.645 56.100 -0.097 0.000 1.154 164 R CB 0.613 30.837 30.300 -0.126 0.000 1.063 164 R HN -0.161 nan 8.270 nan 0.000 0.519 165 E N 1.661 121.797 120.200 -0.107 0.000 2.485 165 E HA -0.089 4.261 4.350 -0.000 0.000 0.266 165 E C -0.983 175.524 176.600 -0.154 0.000 1.090 165 E CA 1.045 57.381 56.400 -0.107 0.000 0.987 165 E CB 0.529 30.179 29.700 -0.084 0.000 0.974 165 E HN 0.407 nan 8.360 nan 0.000 0.455 166 K N 3.865 124.175 120.400 -0.150 0.000 2.316 166 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 166 K C -2.206 174.248 176.600 -0.243 0.000 0.934 166 K CA -1.951 54.209 56.287 -0.211 0.000 0.802 166 K CB 1.607 33.995 32.500 -0.187 0.000 1.171 166 K HN 0.545 nan 8.250 nan 0.000 0.426 167 P HA 0.069 nan 4.420 nan 0.000 0.276 167 P C 0.059 177.055 177.300 -0.508 0.000 1.244 167 P CA -0.193 62.481 63.100 -0.709 0.000 0.801 167 P CB 0.752 31.598 31.700 -1.424 0.000 1.006 168 T N -3.621 110.776 114.554 -0.263 0.000 3.215 168 T HA 0.280 4.630 4.350 -0.000 0.000 0.271 168 T C -0.006 174.744 174.700 0.083 0.000 1.012 168 T CA -0.425 61.659 62.100 -0.028 0.000 0.899 168 T CB -1.039 67.895 68.868 0.110 0.000 1.089 168 T HN 0.686 nan 8.240 nan 0.000 0.552 169 W N 1.734 122.940 121.300 -0.156 0.000 1.408 169 W HA 0.703 5.363 4.660 0.000 0.000 0.292 169 W C -1.074 175.251 176.519 -0.324 0.000 0.873 169 W CA -1.541 55.663 57.345 -0.235 0.000 2.325 169 W CB -0.241 29.049 29.460 -0.283 0.000 1.280 169 W HN 0.254 nan 8.180 nan 0.000 0.508 170 L N -1.839 119.118 121.223 -0.444 0.000 2.731 170 L HA 0.587 4.927 4.340 -0.000 0.000 0.256 170 L C -1.067 175.649 176.870 -0.258 0.000 0.947 170 L CA -1.241 53.384 54.840 -0.360 0.000 0.914 170 L CB 1.437 43.212 42.059 -0.472 0.000 1.470 170 L HN -0.010 nan 8.230 nan 0.000 0.421 171 E N 1.515 121.629 120.200 -0.143 0.000 2.166 171 E HA 0.616 4.966 4.350 -0.000 0.000 0.275 171 E C -1.278 175.268 176.600 -0.089 0.000 0.941 171 E CA -1.043 55.291 56.400 -0.109 0.000 0.784 171 E CB 3.291 32.956 29.700 -0.057 0.000 1.115 171 E HN 0.480 nan 8.360 nan 0.000 0.399 172 V N 3.522 123.368 119.914 -0.112 0.000 2.376 172 V HA 0.150 4.270 4.120 -0.000 0.000 0.287 172 V C -0.929 175.136 176.094 -0.049 0.000 1.015 172 V CA -0.573 61.670 62.300 -0.096 0.000 0.834 172 V CB 1.501 33.186 31.823 -0.229 0.000 1.001 172 V HN 0.716 nan 8.190 nan 0.000 0.428 173 D N 5.941 126.350 120.400 0.015 0.000 2.639 173 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 173 D C 1.220 177.552 176.300 0.053 0.000 1.161 173 D CA 0.457 54.469 54.000 0.020 0.000 1.003 173 D CB 1.447 42.261 40.800 0.024 0.000 1.034 173 D HN 0.756 nan 8.370 nan 0.000 0.514 174 A N 2.193 125.034 122.820 0.035 0.000 2.042 174 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 174 A C 2.148 179.765 177.584 0.056 0.000 1.167 174 A CA 1.882 53.961 52.037 0.070 0.000 0.649 174 A CB -0.685 18.320 19.000 0.008 0.000 0.809 174 A HN 0.552 nan 8.150 nan 0.000 0.457 175 G N 0.430 109.245 108.800 0.026 0.000 2.505 175 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 175 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 175 G C 1.346 176.256 174.900 0.018 0.000 1.145 175 G CA 1.394 46.503 45.100 0.015 0.000 0.761 175 G HN 0.779 nan 8.290 nan 0.000 0.571 176 K N -1.018 119.397 120.400 0.024 0.000 2.469 176 K HA 0.481 4.801 4.320 -0.000 0.000 0.204 176 K C 0.370 176.977 176.600 0.011 0.000 1.047 176 K CA -0.537 55.758 56.287 0.012 0.000 1.072 176 K CB 0.346 32.849 32.500 0.006 0.000 0.863 176 K HN 0.021 nan 8.250 nan 0.000 0.530 177 M N 1.196 120.828 119.600 0.054 0.000 3.691 177 M HA -0.163 4.317 4.480 -0.000 0.000 0.163 177 M C -1.224 175.101 176.300 0.041 0.000 1.457 177 M CA 1.322 56.653 55.300 0.052 0.000 0.984 177 M CB -2.131 30.398 32.600 -0.119 0.000 1.313 177 M HN 0.528 nan 8.290 nan 0.000 0.471 178 E N -0.415 119.912 120.200 0.213 0.000 2.430 178 E HA 0.865 5.215 4.350 -0.000 0.000 0.279 178 E C 0.082 176.840 176.600 0.262 0.000 1.003 178 E CA -0.612 55.896 56.400 0.180 0.000 0.801 178 E CB 2.805 32.553 29.700 0.081 0.000 1.313 178 E HN 0.628 nan 8.360 nan 0.000 0.459 179 G N 0.493 109.411 108.800 0.197 0.000 2.760 179 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 179 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 179 G C -1.236 173.736 174.900 0.119 0.000 1.427 179 G CA -0.336 44.848 45.100 0.140 0.000 1.109 179 G HN 0.215 nan 8.290 nan 0.000 0.553 180 T N 1.620 116.222 114.554 0.080 0.000 2.792 180 T HA 0.329 4.679 4.350 -0.000 0.000 0.280 180 T C -0.712 174.071 174.700 0.137 0.000 0.990 180 T CA -0.307 61.859 62.100 0.110 0.000 0.960 180 T CB 1.370 70.278 68.868 0.068 0.000 0.939 180 T HN 0.365 nan 8.240 nan 0.000 0.439 181 F N 4.263 124.252 119.950 0.065 0.000 2.651 181 F HA 0.239 4.766 4.527 -0.000 0.000 0.347 181 F C 1.566 177.435 175.800 0.116 0.000 1.284 181 F CA -0.414 57.650 58.000 0.107 0.000 1.175 181 F CB -0.129 38.958 39.000 0.144 0.000 1.542 181 F HN 0.570 nan 8.300 nan 0.000 0.661 182 K N 2.275 122.629 120.400 -0.077 0.000 2.052 182 K HA -0.215 4.105 4.320 -0.000 0.000 0.215 182 K C 0.125 176.718 176.600 -0.011 0.000 1.053 182 K CA 1.934 58.201 56.287 -0.034 0.000 0.934 182 K CB 0.056 32.521 32.500 -0.059 0.000 0.717 182 K HN 0.576 nan 8.250 nan 0.000 0.450 183 R N -1.587 118.826 120.500 -0.145 0.000 2.829 183 R HA 0.214 4.554 4.340 -0.000 0.000 0.283 183 R C -1.618 174.593 176.300 -0.148 0.000 1.013 183 R CA -0.995 55.085 56.100 -0.033 0.000 0.848 183 R CB 0.114 30.431 30.300 0.029 0.000 1.291 183 R HN -0.280 nan 8.270 nan 0.000 0.496 184 K N 2.047 122.482 120.400 0.059 0.000 2.530 184 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 184 K C -1.894 174.524 176.600 -0.304 0.000 1.004 184 K CA -0.715 55.578 56.287 0.010 0.000 1.071 184 K CB 0.113 32.643 32.500 0.050 0.000 0.876 184 K HN 0.520 nan 8.250 nan 0.000 0.487 185 P HA 0.038 nan 4.420 nan 0.000 0.271 185 P C 0.043 177.012 177.300 -0.550 0.000 1.380 185 P CA -0.089 62.321 63.100 -1.149 0.000 0.992 185 P CB 0.460 31.032 31.700 -1.880 0.000 1.230 186 E N 2.768 122.767 120.200 -0.335 0.000 2.459 186 E HA -0.114 4.236 4.350 -0.000 0.000 0.264 186 E C 1.319 177.809 176.600 -0.184 0.000 1.055 186 E CA 0.103 56.391 56.400 -0.186 0.000 0.957 186 E CB 0.677 30.314 29.700 -0.105 0.000 0.952 186 E HN 0.183 nan 8.360 nan 0.000 0.448 187 R N 1.836 122.264 120.500 -0.120 0.000 2.159 187 R HA -0.120 4.219 4.340 -0.000 0.000 0.237 187 R C 2.075 178.333 176.300 -0.070 0.000 1.131 187 R CA 1.852 57.897 56.100 -0.091 0.000 0.982 187 R CB -0.480 29.784 30.300 -0.060 0.000 0.868 187 R HN 0.348 nan 8.270 nan 0.000 0.453 188 S N 0.351 116.015 115.700 -0.060 0.000 2.348 188 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 188 S C 1.170 175.758 174.600 -0.019 0.000 1.033 188 S CA 1.804 59.985 58.200 -0.031 0.000 1.010 188 S CB -0.321 62.867 63.200 -0.021 0.000 0.891 188 S HN 0.725 nan 8.310 nan 0.000 0.442 189 D N 0.805 121.184 120.400 -0.034 0.000 2.183 189 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 189 D C 1.596 177.893 176.300 -0.005 0.000 0.962 189 D CA 0.371 54.386 54.000 0.024 0.000 0.849 189 D CB -0.400 40.463 40.800 0.106 0.000 0.978 189 D HN 0.256 nan 8.370 nan 0.000 0.488 190 L N 1.249 122.373 121.223 -0.166 0.000 2.610 190 L HA 0.097 4.437 4.340 -0.000 0.000 0.232 190 L C 0.758 177.612 176.870 -0.026 0.000 1.149 190 L CA -0.157 54.591 54.840 -0.154 0.000 0.872 190 L CB -0.295 41.590 42.059 -0.290 0.000 0.992 190 L HN 0.145 nan 8.230 nan 0.000 0.447 191 S N 0.044 115.735 115.700 -0.016 0.000 2.614 191 S HA 0.433 4.903 4.470 -0.000 0.000 0.251 191 S C 0.143 174.770 174.600 0.045 0.000 1.388 191 S CA -0.106 58.100 58.200 0.010 0.000 0.973 191 S CB 1.154 64.356 63.200 0.005 0.000 0.926 191 S HN 0.412 nan 8.310 nan 0.000 0.580 192 A N -0.441 122.406 122.820 0.045 0.000 2.330 192 A HA 0.396 4.716 4.320 -0.000 0.000 0.294 192 A C -0.940 176.673 177.584 0.048 0.000 1.004 192 A CA -0.335 51.740 52.037 0.064 0.000 0.569 192 A CB -0.492 18.567 19.000 0.100 0.000 1.464 192 A HN 0.679 nan 8.150 nan 0.000 0.565 193 D N 0.899 121.329 120.400 0.050 0.000 2.856 193 D HA 0.208 4.848 4.640 -0.000 0.000 0.242 193 D C -0.343 175.978 176.300 0.035 0.000 1.226 193 D CA 0.776 54.797 54.000 0.035 0.000 0.855 193 D CB -0.100 40.717 40.800 0.029 0.000 1.065 193 D HN 0.427 nan 8.370 nan 0.000 0.462 194 I N 1.736 122.331 120.570 0.042 0.000 2.537 194 I HA 0.118 4.288 4.170 -0.000 0.000 0.276 194 I C -1.017 175.130 176.117 0.051 0.000 1.063 194 I CA -0.914 60.412 61.300 0.044 0.000 1.144 194 I CB 0.262 38.292 38.000 0.051 0.000 1.252 194 I HN -0.196 nan 8.210 nan 0.000 0.480 195 N N 6.234 124.976 118.700 0.070 0.000 2.405 195 N HA 0.013 4.753 4.740 -0.000 0.000 0.260 195 N C 1.013 176.636 175.510 0.188 0.000 1.152 195 N CA -0.481 52.635 53.050 0.111 0.000 0.948 195 N CB 0.753 39.316 38.487 0.127 0.000 1.111 195 N HN 0.535 nan 8.380 nan 0.000 0.485 196 E N 2.962 123.246 120.200 0.140 0.000 2.106 196 E HA -0.316 4.034 4.350 -0.000 0.000 0.192 196 E C 1.337 178.020 176.600 0.138 0.000 0.984 196 E CA 1.245 57.711 56.400 0.110 0.000 0.806 196 E CB -0.855 28.886 29.700 0.069 0.000 0.750 196 E HN 0.833 nan 8.360 nan 0.000 0.458 197 H N 1.894 120.962 119.070 -0.003 0.000 2.362 197 H HA -0.178 4.378 4.556 -0.000 0.000 0.294 197 H C 2.112 177.432 175.328 -0.013 0.000 1.113 197 H CA 1.689 57.738 56.048 0.001 0.000 1.253 197 H CB -1.150 28.616 29.762 0.005 0.000 1.363 197 H HN 0.184 nan 8.280 nan 0.000 0.494 198 L N 1.531 122.337 121.223 -0.695 0.000 2.089 198 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 198 L C 2.962 179.668 176.870 -0.274 0.000 1.079 198 L CA 2.148 56.638 54.840 -0.583 0.000 0.758 198 L CB -0.678 41.188 42.059 -0.321 0.000 0.891 198 L HN 0.635 nan 8.230 nan 0.000 0.433 199 I N -3.201 117.256 120.570 -0.188 0.000 2.703 199 I HA -0.055 4.115 4.170 -0.000 0.000 0.259 199 I C 2.192 178.138 176.117 -0.285 0.000 1.151 199 I CA 1.133 62.300 61.300 -0.222 0.000 1.470 199 I CB -0.474 37.407 38.000 -0.198 0.000 1.112 199 I HN 0.036 nan 8.210 nan 0.000 0.437 200 V N 0.086 119.906 119.914 -0.156 0.000 2.828 200 V HA -0.179 3.941 4.120 -0.000 0.000 0.260 200 V C 1.946 178.012 176.094 -0.047 0.000 1.101 200 V CA 2.054 64.323 62.300 -0.051 0.000 1.123 200 V CB -1.014 30.884 31.823 0.125 0.000 0.704 200 V HN 0.618 nan 8.190 nan 0.000 0.493 201 E N 0.530 120.681 120.200 -0.082 0.000 2.099 201 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 201 E C 1.988 178.568 176.600 -0.033 0.000 0.962 201 E CA 0.894 57.269 56.400 -0.042 0.000 0.826 201 E CB -0.323 29.336 29.700 -0.069 0.000 0.788 201 E HN 0.505 nan 8.360 nan 0.000 0.461 202 L N 0.620 121.808 121.223 -0.058 0.000 2.263 202 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 202 L C 1.134 178.080 176.870 0.125 0.000 1.111 202 L CA 1.716 56.571 54.840 0.024 0.000 0.773 202 L CB -0.482 41.562 42.059 -0.024 0.000 0.906 202 L HN 0.190 nan 8.230 nan 0.000 0.439 203 Y N -1.247 118.893 120.300 -0.267 0.000 2.596 203 Y HA 0.138 4.688 4.550 -0.000 0.000 0.316 203 Y C 1.051 176.803 175.900 -0.246 0.000 1.156 203 Y CA -0.188 57.678 58.100 -0.390 0.000 1.300 203 Y CB 0.190 38.082 38.460 -0.946 0.000 1.130 203 Y HN 0.246 nan 8.280 nan 0.000 0.518 204 S N -1.454 114.249 115.700 0.006 0.000 2.904 204 S HA 0.051 4.521 4.470 -0.000 0.000 0.260 204 S C 0.304 174.911 174.600 0.012 0.000 1.000 204 S CA -0.589 57.621 58.200 0.016 0.000 1.274 204 S CB 0.491 63.719 63.200 0.047 0.000 1.196 204 S HN 0.251 nan 8.310 nan 0.000 0.678 205 K N 0.000 120.410 120.400 0.016 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.296 56.287 0.014 0.000 0.838 205 K CB 0.000 32.523 32.500 0.038 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543