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 3k1q_1_M DATA FIRST_RESID 1 DATA SEQUENCE MPLHMIPQVA HAMVRAAAAG RLTLYTRTRT ETTNFDHAEY VTCGRYTICA DATA SEQUENCE FCLTTLAPHA NVKTIQDSHA CSRQPNEAIR SLVEVSDKAQ TALVGSRTVD DATA SEQUENCE YHELDVKAGF VAPTADETIA PSKDIVELPF RTCDLDDSSA TACVRNHCQA DATA SEQUENCE GHDGVIHLPI LSGDFKLPNE HPTKPLDDTH PHDKVLTRCP KTGLLLVHDT DATA SEQUENCE HAHATAVVAT AATRAILMHD LLTSANADDG HQARSACYGP AFNNLTFACH DATA SEQUENCE STCASDMAHF DCGQIVGLDL HVEPSD 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.391 0.000 1.302 2 P HA 0.295 nan 4.420 nan 0.000 0.287 2 P C -0.661 176.383 177.300 -0.426 0.000 1.281 2 P CA -0.599 62.407 63.100 -0.157 0.000 0.781 2 P CB 1.194 32.799 31.700 -0.158 0.000 0.903 3 L N 5.487 126.569 121.223 -0.235 0.000 2.540 3 L HA 0.067 4.407 4.340 -0.000 0.000 0.276 3 L C -0.066 176.554 176.870 -0.417 0.000 1.212 3 L CA 0.737 55.390 54.840 -0.312 0.000 0.893 3 L CB -0.765 41.218 42.059 -0.127 0.000 1.138 3 L HN 0.468 nan 8.230 nan 0.000 0.491 4 H N 4.264 123.202 119.070 -0.221 0.000 2.928 4 H HA 0.539 5.095 4.556 -0.000 0.000 0.371 4 H C -0.270 174.952 175.328 -0.177 0.000 1.186 4 H CA -1.169 54.795 56.048 -0.139 0.000 1.134 4 H CB 1.200 30.917 29.762 -0.075 0.000 1.824 4 H HN 0.574 nan 8.280 nan 0.000 0.554 5 M N 1.899 121.519 119.600 0.033 0.000 2.516 5 M HA -0.244 4.236 4.480 -0.000 0.000 0.183 5 M C -0.154 176.111 176.300 -0.058 0.000 0.928 5 M CA -0.005 55.283 55.300 -0.021 0.000 0.573 5 M CB -1.217 31.367 32.600 -0.027 0.000 1.126 5 M HN 0.550 nan 8.290 nan 0.000 0.859 6 I N 1.356 121.900 120.570 -0.044 0.000 2.099 6 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 6 I C -0.332 175.711 176.117 -0.123 0.000 1.066 6 I CA 2.048 63.303 61.300 -0.075 0.000 1.324 6 I CB -1.397 36.585 38.000 -0.031 0.000 1.037 6 I HN 0.340 nan 8.210 nan 0.000 0.401 7 P HA -0.196 nan 4.420 nan 0.000 0.218 7 P C 1.433 178.514 177.300 -0.366 0.000 1.146 7 P CA 1.459 64.417 63.100 -0.236 0.000 0.813 7 P CB -0.045 31.555 31.700 -0.166 0.000 0.778 8 Q N -0.941 118.768 119.800 -0.151 0.000 2.033 8 Q HA -0.042 4.298 4.340 -0.000 0.000 0.196 8 Q C 2.186 178.181 176.000 -0.010 0.000 0.970 8 Q CA 1.070 56.867 55.803 -0.009 0.000 0.828 8 Q CB -1.460 27.310 28.738 0.054 0.000 0.895 8 Q HN 0.053 nan 8.270 nan 0.000 0.440 9 V N 1.217 121.082 119.914 -0.083 0.000 2.594 9 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 9 V C 2.133 178.153 176.094 -0.123 0.000 1.069 9 V CA 1.602 63.839 62.300 -0.105 0.000 1.082 9 V CB -1.238 30.468 31.823 -0.196 0.000 0.680 9 V HN 0.403 nan 8.190 nan 0.000 0.469 10 A N -0.840 121.860 122.820 -0.199 0.000 1.902 10 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 10 A C 2.119 179.575 177.584 -0.213 0.000 1.181 10 A CA 1.841 53.686 52.037 -0.319 0.000 0.623 10 A CB -0.768 17.963 19.000 -0.448 0.000 0.818 10 A HN 0.590 nan 8.150 nan 0.000 0.443 11 H N -0.027 118.955 119.070 -0.147 0.000 2.289 11 H HA -0.173 4.383 4.556 -0.000 0.000 0.294 11 H C 2.549 177.810 175.328 -0.112 0.000 1.095 11 H CA 1.651 57.616 56.048 -0.138 0.000 1.256 11 H CB -0.797 28.906 29.762 -0.098 0.000 1.359 11 H HN 0.493 nan 8.280 nan 0.000 0.487 12 A N 0.862 123.724 122.820 0.071 0.000 1.877 12 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 12 A C 2.665 180.260 177.584 0.018 0.000 1.186 12 A CA 1.665 53.722 52.037 0.034 0.000 0.620 12 A CB -0.745 18.275 19.000 0.034 0.000 0.822 12 A HN 0.433 nan 8.150 nan 0.000 0.443 13 M N -0.547 119.048 119.600 -0.008 0.000 2.110 13 M HA -0.184 4.296 4.480 -0.000 0.000 0.257 13 M C 2.072 178.379 176.300 0.012 0.000 1.071 13 M CA 2.448 57.746 55.300 -0.003 0.000 1.096 13 M CB -0.335 32.234 32.600 -0.051 0.000 1.300 13 M HN 0.237 nan 8.290 nan 0.000 0.411 14 V N 0.289 120.198 119.914 -0.008 0.000 2.594 14 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 14 V C 2.391 178.479 176.094 -0.011 0.000 1.069 14 V CA 2.030 64.335 62.300 0.008 0.000 1.082 14 V CB -0.676 31.156 31.823 0.015 0.000 0.680 14 V HN 0.546 nan 8.190 nan 0.000 0.469 15 R N 0.774 121.263 120.500 -0.018 0.000 2.115 15 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 15 R C 2.099 178.391 176.300 -0.012 0.000 1.111 15 R CA 1.862 57.947 56.100 -0.024 0.000 0.976 15 R CB -0.854 29.434 30.300 -0.020 0.000 0.870 15 R HN 0.494 nan 8.270 nan 0.000 0.445 16 A N 0.120 122.945 122.820 0.009 0.000 1.933 16 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 16 A C 2.340 179.924 177.584 -0.000 0.000 1.175 16 A CA 1.608 53.653 52.037 0.014 0.000 0.628 16 A CB -0.947 18.079 19.000 0.045 0.000 0.814 16 A HN 0.456 nan 8.150 nan 0.000 0.444 17 A N -0.034 122.790 122.820 0.007 0.000 1.877 17 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 17 A C 2.486 180.055 177.584 -0.024 0.000 1.186 17 A CA 2.098 54.135 52.037 0.000 0.000 0.620 17 A CB -1.010 18.002 19.000 0.019 0.000 0.822 17 A HN 1.081 nan 8.150 nan 0.000 0.443 18 A N -0.773 122.028 122.820 -0.033 0.000 2.015 18 A HA 0.342 4.662 4.320 -0.000 0.000 0.219 18 A C 1.853 179.400 177.584 -0.063 0.000 1.163 18 A CA 1.543 53.549 52.037 -0.052 0.000 0.646 18 A CB -0.522 18.444 19.000 -0.056 0.000 0.806 18 A HN 1.164 nan 8.150 nan 0.000 0.448 19 A N -1.564 121.218 122.820 -0.064 0.000 2.842 19 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 19 A C 1.660 179.182 177.584 -0.104 0.000 1.293 19 A CA 0.832 52.816 52.037 -0.088 0.000 0.959 19 A CB -1.183 17.754 19.000 -0.105 0.000 1.119 19 A HN 1.704 nan 8.150 nan 0.000 0.564 20 G N 0.534 109.293 108.800 -0.069 0.000 3.246 20 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.227 20 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.227 20 G C 0.745 175.616 174.900 -0.048 0.000 1.291 20 G CA 0.477 45.542 45.100 -0.057 0.000 0.900 20 G HN 0.532 nan 8.290 nan 0.000 0.538 21 R N 0.781 121.238 120.500 -0.072 0.000 2.488 21 R HA 0.337 4.677 4.340 -0.000 0.000 0.306 21 R C -0.379 175.933 176.300 0.020 0.000 1.271 21 R CA 0.075 56.158 56.100 -0.028 0.000 1.022 21 R CB -0.202 30.059 30.300 -0.065 0.000 1.054 21 R HN 0.506 nan 8.270 nan 0.000 0.500 22 L N 2.172 123.414 121.223 0.030 0.000 2.372 22 L HA 0.256 4.596 4.340 -0.000 0.000 0.274 22 L C 0.106 177.016 176.870 0.066 0.000 0.988 22 L CA -0.267 54.605 54.840 0.053 0.000 0.833 22 L CB 1.962 44.047 42.059 0.042 0.000 1.236 22 L HN 0.456 nan 8.230 nan 0.000 0.410 23 T N 2.673 117.287 114.554 0.100 0.000 3.416 23 T HA 0.124 4.474 4.350 -0.000 0.000 0.247 23 T C 0.383 175.153 174.700 0.116 0.000 0.973 23 T CA -0.194 61.978 62.100 0.121 0.000 1.166 23 T CB -0.546 68.425 68.868 0.171 0.000 1.040 23 T HN 0.422 nan 8.240 nan 0.000 0.746 24 L N 4.270 125.523 121.223 0.050 0.000 2.583 24 L HA 0.357 4.697 4.340 -0.000 0.000 0.239 24 L C -0.567 176.269 176.870 -0.058 0.000 1.347 24 L CA -0.787 54.065 54.840 0.021 0.000 1.246 24 L CB -1.017 41.040 42.059 -0.003 0.000 1.496 24 L HN 0.704 nan 8.230 nan 0.000 0.413 25 Y N 0.706 120.909 120.300 -0.162 0.000 2.434 25 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 25 Y C 0.797 176.416 175.900 -0.468 0.000 0.965 25 Y CA -0.389 57.438 58.100 -0.455 0.000 1.205 25 Y CB 0.895 38.796 38.460 -0.931 0.000 1.121 25 Y HN 0.306 nan 8.280 nan 0.000 0.507 26 T N 5.284 119.793 114.554 -0.075 0.000 2.874 26 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 26 T C 1.319 176.180 174.700 0.268 0.000 0.994 26 T CA -0.823 61.361 62.100 0.140 0.000 1.015 26 T CB 0.585 69.486 68.868 0.056 0.000 1.028 26 T HN 0.872 nan 8.240 nan 0.000 0.523 27 R N 1.883 122.632 120.500 0.416 0.000 2.290 27 R HA -0.233 4.107 4.340 -0.000 0.000 0.232 27 R C 1.974 178.564 176.300 0.484 0.000 1.110 27 R CA 3.109 59.493 56.100 0.474 0.000 0.871 27 R CB -2.517 27.995 30.300 0.353 0.000 0.964 27 R HN 0.775 nan 8.270 nan 0.000 0.410 28 T N -2.709 112.053 114.554 0.347 0.000 3.044 28 T HA 0.131 4.481 4.350 -0.000 0.000 0.255 28 T C 1.247 176.137 174.700 0.318 0.000 1.073 28 T CA 0.091 62.388 62.100 0.328 0.000 1.125 28 T CB 0.133 69.115 68.868 0.191 0.000 0.908 28 T HN 0.322 nan 8.240 nan 0.000 0.480 29 R N 1.268 121.820 120.500 0.087 0.000 2.255 29 R HA 0.359 4.699 4.340 -0.000 0.000 0.326 29 R C 0.704 176.497 176.300 -0.845 0.000 0.986 29 R CA -0.091 55.873 56.100 -0.227 0.000 0.847 29 R CB 0.827 31.042 30.300 -0.143 0.000 1.111 29 R HN 0.162 nan 8.270 nan 0.000 0.452 30 T N 1.790 115.675 114.554 -1.114 0.000 2.803 30 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 30 T C 0.185 174.385 174.700 -0.834 0.000 1.052 30 T CA 1.374 62.532 62.100 -1.572 0.000 1.136 30 T CB -0.061 68.427 68.868 -0.633 0.000 0.864 30 T HN 0.470 nan 8.240 nan 0.000 0.467 31 E N 0.013 119.929 120.200 -0.474 0.000 2.293 31 E HA 0.362 4.712 4.350 -0.000 0.000 0.270 31 E C -0.836 175.632 176.600 -0.220 0.000 0.879 31 E CA -0.279 55.953 56.400 -0.280 0.000 0.756 31 E CB 1.482 31.072 29.700 -0.182 0.000 1.208 31 E HN -0.187 nan 8.360 nan 0.000 0.428 32 T N 2.890 117.354 114.554 -0.151 0.000 4.280 32 T HA 0.003 4.353 4.350 -0.000 0.000 0.245 32 T C 1.316 175.942 174.700 -0.125 0.000 1.100 32 T CA 0.734 62.775 62.100 -0.098 0.000 1.137 32 T CB -0.717 68.139 68.868 -0.020 0.000 1.296 32 T HN 0.644 nan 8.240 nan 0.000 0.998 33 T N 1.028 115.499 114.554 -0.137 0.000 2.639 33 T HA -0.116 4.234 4.350 -0.000 0.000 0.261 33 T C 0.982 175.579 174.700 -0.172 0.000 1.053 33 T CA 0.638 62.651 62.100 -0.145 0.000 1.158 33 T CB -0.549 68.247 68.868 -0.120 0.000 0.863 33 T HN 0.648 nan 8.240 nan 0.000 0.413 34 N N 0.163 118.784 118.700 -0.132 0.000 2.467 34 N HA 0.151 4.891 4.740 -0.000 0.000 0.262 34 N C -0.235 175.231 175.510 -0.074 0.000 1.234 34 N CA -0.782 52.200 53.050 -0.114 0.000 0.952 34 N CB 0.010 38.455 38.487 -0.071 0.000 1.158 34 N HN 0.017 nan 8.380 nan 0.000 0.463 35 F N 0.119 119.986 119.950 -0.138 0.000 2.712 35 F HA 0.068 4.595 4.527 0.000 0.000 0.297 35 F C 0.412 176.034 175.800 -0.295 0.000 1.278 35 F CA -0.706 57.188 58.000 -0.176 0.000 1.441 35 F CB -1.575 37.340 39.000 -0.142 0.000 1.063 35 F HN 0.630 nan 8.300 nan 0.000 0.511 36 D N 0.892 121.249 120.400 -0.072 0.000 2.558 36 D HA 0.000 4.640 4.640 -0.000 0.000 0.221 36 D C 0.070 176.184 176.300 -0.310 0.000 1.143 36 D CA -0.266 53.512 54.000 -0.369 0.000 1.010 36 D CB -0.758 39.923 40.800 -0.198 0.000 1.068 36 D HN 0.295 nan 8.370 nan 0.000 0.511 37 H N 0.973 119.886 119.070 -0.262 0.000 2.801 37 H HA -0.073 4.483 4.556 -0.000 0.000 0.226 37 H C 0.120 175.166 175.328 -0.470 0.000 0.679 37 H CA -0.021 55.795 56.048 -0.387 0.000 1.495 37 H CB -1.440 27.959 29.762 -0.606 0.000 1.319 37 H HN 0.329 nan 8.280 nan 0.000 0.428 38 A N 2.574 125.414 122.820 0.034 0.000 2.492 38 A HA 0.139 4.459 4.320 -0.000 0.000 0.236 38 A C 1.393 179.197 177.584 0.366 0.000 1.078 38 A CA 0.469 52.589 52.037 0.139 0.000 0.773 38 A CB 0.109 19.192 19.000 0.140 0.000 1.023 38 A HN 0.972 nan 8.150 nan 0.000 0.504 39 E N -0.973 119.494 120.200 0.445 0.000 2.391 39 E HA 0.117 4.467 4.350 -0.000 0.000 0.206 39 E C -0.686 176.194 176.600 0.468 0.000 0.851 39 E CA 0.176 56.885 56.400 0.516 0.000 1.059 39 E CB 0.346 30.412 29.700 0.610 0.000 1.065 39 E HN 0.782 nan 8.360 nan 0.000 0.512 40 Y N -0.719 119.691 120.300 0.184 0.000 2.681 40 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 40 Y C -1.252 174.740 175.900 0.154 0.000 1.029 40 Y CA -1.345 56.830 58.100 0.125 0.000 1.279 40 Y CB 0.754 39.241 38.460 0.047 0.000 1.096 40 Y HN -0.325 nan 8.280 nan 0.000 0.580 41 V N 3.014 123.098 119.914 0.285 0.000 2.304 41 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 41 V C 0.660 176.861 176.094 0.178 0.000 1.036 41 V CA -0.480 61.945 62.300 0.207 0.000 0.840 41 V CB 1.037 32.959 31.823 0.166 0.000 1.036 41 V HN 0.863 nan 8.190 nan 0.000 0.466 42 T N 0.956 115.613 114.554 0.171 0.000 3.738 42 T HA -0.053 4.297 4.350 -0.000 0.000 0.231 42 T C 0.321 175.098 174.700 0.128 0.000 0.967 42 T CA -0.197 61.984 62.100 0.134 0.000 1.227 42 T CB -0.711 68.230 68.868 0.121 0.000 1.136 42 T HN 0.652 nan 8.240 nan 0.000 0.807 43 C N 4.857 124.246 119.300 0.147 0.000 2.400 43 C HA 0.622 5.082 4.460 -0.000 0.000 0.457 43 C C 1.649 176.733 174.990 0.157 0.000 1.020 43 C CA 0.136 59.239 59.018 0.141 0.000 1.258 43 C CB -2.543 25.277 27.740 0.134 0.000 1.532 43 C HN 1.288 nan 8.230 nan 0.000 0.537 44 G N 5.805 114.678 108.800 0.121 0.000 2.352 44 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.283 44 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.283 44 G C 0.857 175.823 174.900 0.111 0.000 0.946 44 G CA 0.719 45.885 45.100 0.109 0.000 1.317 44 G HN 0.967 nan 8.290 nan 0.000 0.478 45 R N -1.890 118.648 120.500 0.064 0.000 3.928 45 R HA -0.251 4.089 4.340 -0.000 0.000 0.417 45 R C 0.702 176.959 176.300 -0.073 0.000 0.647 45 R CA 2.085 58.181 56.100 -0.006 0.000 1.610 45 R CB -1.582 28.691 30.300 -0.044 0.000 2.164 45 R HN 0.695 nan 8.270 nan 0.000 0.406 46 Y N 3.129 123.440 120.300 0.018 0.000 2.683 46 Y HA -0.011 4.539 4.550 -0.000 0.000 0.355 46 Y C 0.711 176.625 175.900 0.023 0.000 1.199 46 Y CA 1.145 59.252 58.100 0.011 0.000 1.654 46 Y CB 0.270 38.734 38.460 0.008 0.000 1.361 46 Y HN 0.048 nan 8.280 nan 0.000 0.493 47 T N 2.612 117.176 114.554 0.017 0.000 3.333 47 T HA 0.124 4.474 4.350 -0.000 0.000 0.240 47 T C 0.386 175.157 174.700 0.118 0.000 0.961 47 T CA -0.399 61.743 62.100 0.070 0.000 1.215 47 T CB -1.034 67.832 68.868 -0.003 0.000 1.031 47 T HN 0.385 nan 8.240 nan 0.000 0.709 48 I N 2.359 123.024 120.570 0.158 0.000 2.752 48 I HA 0.037 4.207 4.170 -0.000 0.000 0.289 48 I C 0.937 177.151 176.117 0.162 0.000 1.197 48 I CA -0.121 61.267 61.300 0.146 0.000 1.432 48 I CB 0.247 38.327 38.000 0.133 0.000 1.359 48 I HN 0.682 nan 8.210 nan 0.000 0.571 49 C N 6.853 126.227 119.300 0.124 0.000 2.335 49 C HA 0.575 5.035 4.460 -0.000 0.000 0.318 49 C C 1.368 176.424 174.990 0.111 0.000 1.150 49 C CA -0.529 58.575 59.018 0.143 0.000 1.466 49 C CB -0.081 27.692 27.740 0.055 0.000 2.024 49 C HN 0.957 nan 8.230 nan 0.000 0.429 50 A N 3.812 126.738 122.820 0.177 0.000 1.972 50 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 50 A C 1.622 179.274 177.584 0.112 0.000 1.169 50 A CA 1.420 53.530 52.037 0.122 0.000 0.635 50 A CB -0.627 18.445 19.000 0.121 0.000 0.810 50 A HN 0.883 nan 8.150 nan 0.000 0.446 51 F N 0.089 120.026 119.950 -0.023 0.000 2.101 51 F HA -0.383 4.144 4.527 -0.000 0.000 0.298 51 F C 2.311 177.858 175.800 -0.422 0.000 1.076 51 F CA 1.874 59.785 58.000 -0.147 0.000 1.248 51 F CB -0.581 38.264 39.000 -0.258 0.000 0.999 51 F HN 0.525 nan 8.300 nan 0.000 0.488 52 C N -2.968 116.051 119.300 -0.469 0.000 3.386 52 C HA 0.585 5.045 4.460 -0.000 0.000 0.279 52 C C 1.501 175.899 174.990 -0.985 0.000 1.508 52 C CA -0.894 57.337 59.018 -1.312 0.000 1.801 52 C CB -0.747 26.288 27.740 -1.175 0.000 2.798 52 C HN 0.579 nan 8.230 nan 0.000 0.605 53 L N 0.747 121.734 121.223 -0.393 0.000 5.465 53 L HA -0.316 4.024 4.340 -0.000 0.000 0.446 53 L C 1.671 178.549 176.870 0.013 0.000 0.961 53 L CA 1.935 56.746 54.840 -0.047 0.000 1.155 53 L CB -2.480 39.641 42.059 0.103 0.000 1.456 53 L HN 0.617 nan 8.230 nan 0.000 0.681 54 T N -1.010 113.453 114.554 -0.150 0.000 4.842 54 T HA 0.318 4.668 4.350 -0.000 0.000 0.411 54 T C 0.563 175.239 174.700 -0.040 0.000 1.089 54 T CA 0.537 62.590 62.100 -0.079 0.000 0.931 54 T CB 0.184 69.000 68.868 -0.086 0.000 1.582 54 T HN 0.509 nan 8.240 nan 0.000 0.470 55 T N -1.958 112.581 114.554 -0.025 0.000 2.903 55 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 55 T C 0.643 175.328 174.700 -0.025 0.000 1.093 55 T CA -0.749 61.364 62.100 0.021 0.000 1.002 55 T CB 1.517 70.452 68.868 0.111 0.000 1.127 55 T HN 0.510 nan 8.240 nan 0.000 0.488 56 L N -0.853 120.357 121.223 -0.023 0.000 3.449 56 L HA -0.281 4.059 4.340 -0.000 0.000 0.077 56 L C 1.116 177.909 176.870 -0.128 0.000 4.433 56 L CA 1.934 56.734 54.840 -0.066 0.000 0.491 56 L CB -1.768 40.237 42.059 -0.089 0.000 3.547 56 L HN 1.138 nan 8.230 nan 0.000 0.760 57 A N 0.568 123.300 122.820 -0.146 0.000 2.324 57 A HA 0.701 5.021 4.320 -0.000 0.000 0.330 57 A C -2.330 175.098 177.584 -0.260 0.000 1.165 57 A CA -1.242 50.666 52.037 -0.216 0.000 0.813 57 A CB 0.773 19.692 19.000 -0.136 0.000 1.197 57 A HN 0.161 nan 8.150 nan 0.000 0.484 58 P HA 0.063 nan 4.420 nan 0.000 0.267 58 P C 0.178 177.427 177.300 -0.085 0.000 1.200 58 P CA 0.347 63.261 63.100 -0.310 0.000 0.772 58 P CB 0.235 31.669 31.700 -0.444 0.000 0.855 59 H N 0.750 119.770 119.070 -0.083 0.000 2.353 59 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 59 H C 0.956 176.301 175.328 0.029 0.000 1.090 59 H CA 0.897 56.943 56.048 -0.003 0.000 1.327 59 H CB 0.243 30.060 29.762 0.092 0.000 1.383 59 H HN 0.543 nan 8.280 nan 0.000 0.508 60 A N -0.085 122.845 122.820 0.182 0.000 2.567 60 A HA 0.320 4.640 4.320 -0.000 0.000 0.289 60 A C -0.484 177.146 177.584 0.077 0.000 1.177 60 A CA -0.781 51.320 52.037 0.106 0.000 0.694 60 A CB 0.789 19.857 19.000 0.114 0.000 1.292 60 A HN 0.203 nan 8.150 nan 0.000 0.425 61 N N -0.565 118.170 118.700 0.059 0.000 2.413 61 N HA 0.221 4.961 4.740 -0.000 0.000 0.207 61 N C -0.553 175.009 175.510 0.087 0.000 1.206 61 N CA 0.261 53.349 53.050 0.063 0.000 0.832 61 N CB 0.250 38.761 38.487 0.040 0.000 1.037 61 N HN 0.307 nan 8.380 nan 0.000 0.467 62 V N 0.829 120.806 119.914 0.105 0.000 2.218 62 V HA 0.163 4.283 4.120 -0.000 0.000 0.261 62 V C 0.995 177.172 176.094 0.138 0.000 1.142 62 V CA -0.438 61.922 62.300 0.100 0.000 0.965 62 V CB 0.711 32.581 31.823 0.077 0.000 1.190 62 V HN 0.025 nan 8.190 nan 0.000 0.478 63 K N 1.956 122.449 120.400 0.154 0.000 2.286 63 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 63 K C 2.256 178.938 176.600 0.138 0.000 1.045 63 K CA 1.828 58.246 56.287 0.217 0.000 0.935 63 K CB -0.492 32.146 32.500 0.230 0.000 0.737 63 K HN 0.884 nan 8.250 nan 0.000 0.460 64 T N -0.709 113.890 114.554 0.074 0.000 2.674 64 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 64 T C 1.923 176.628 174.700 0.008 0.000 1.039 64 T CA 1.477 63.590 62.100 0.022 0.000 1.150 64 T CB -0.655 68.219 68.868 0.010 0.000 0.864 64 T HN 0.370 nan 8.240 nan 0.000 0.427 65 I N -0.086 120.504 120.570 0.032 0.000 2.394 65 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 65 I C 2.621 178.787 176.117 0.082 0.000 1.136 65 I CA 1.194 62.488 61.300 -0.010 0.000 1.425 65 I CB -0.682 37.295 38.000 -0.039 0.000 1.079 65 I HN 0.063 nan 8.210 nan 0.000 0.425 66 Q N 1.518 121.480 119.800 0.270 0.000 2.084 66 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 66 Q C 1.942 178.186 176.000 0.407 0.000 0.978 66 Q CA 1.998 58.080 55.803 0.465 0.000 0.844 66 Q CB -0.365 28.651 28.738 0.465 0.000 0.898 66 Q HN 0.570 nan 8.270 nan 0.000 0.426 67 D N -0.829 119.666 120.400 0.158 0.000 2.144 67 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 67 D C 1.785 177.899 176.300 -0.310 0.000 0.984 67 D CA 0.999 54.859 54.000 -0.233 0.000 0.834 67 D CB 0.011 40.605 40.800 -0.344 0.000 0.955 67 D HN 0.124 nan 8.370 nan 0.000 0.465 68 S N -0.056 115.540 115.700 -0.174 0.000 2.370 68 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 68 S C 1.743 176.231 174.600 -0.187 0.000 1.033 68 S CA 0.759 58.831 58.200 -0.213 0.000 1.011 68 S CB -0.333 62.762 63.200 -0.175 0.000 0.852 68 S HN 0.401 nan 8.310 nan 0.000 0.457 69 H N 1.356 120.347 119.070 -0.131 0.000 2.321 69 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 69 H C 2.448 177.651 175.328 -0.208 0.000 1.102 69 H CA 1.599 57.578 56.048 -0.116 0.000 1.266 69 H CB -0.688 29.054 29.762 -0.033 0.000 1.363 69 H HN 0.451 nan 8.280 nan 0.000 0.492 70 A N 0.958 123.679 122.820 -0.164 0.000 1.834 70 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 70 A C 2.921 179.954 177.584 -0.918 0.000 1.203 70 A CA 1.765 53.532 52.037 -0.451 0.000 0.621 70 A CB -1.331 17.317 19.000 -0.588 0.000 0.841 70 A HN 0.572 nan 8.150 nan 0.000 0.446 71 C N -0.206 118.173 119.300 -1.535 0.000 2.391 71 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 71 C C 3.165 178.019 174.990 -0.227 0.000 1.191 71 C CA 1.423 59.877 59.018 -0.940 0.000 1.808 71 C CB -1.819 25.605 27.740 -0.527 0.000 2.095 71 C HN 0.642 nan 8.230 nan 0.000 0.478 72 S N 0.708 116.277 115.700 -0.218 0.000 2.365 72 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 72 S C 1.567 176.103 174.600 -0.107 0.000 1.039 72 S CA 1.865 59.988 58.200 -0.128 0.000 1.033 72 S CB -0.426 62.699 63.200 -0.126 0.000 0.887 72 S HN 0.871 nan 8.310 nan 0.000 0.447 73 R N 1.359 121.780 120.500 -0.132 0.000 2.547 73 R HA 0.276 4.616 4.340 -0.000 0.000 0.258 73 R C 1.426 177.820 176.300 0.157 0.000 1.115 73 R CA 0.063 56.125 56.100 -0.064 0.000 1.152 73 R CB -0.198 29.998 30.300 -0.173 0.000 1.221 73 R HN 0.177 nan 8.270 nan 0.000 0.539 74 Q N 1.956 121.917 119.800 0.267 0.000 2.173 74 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 74 Q C -0.769 175.273 176.000 0.070 0.000 0.989 74 Q CA 1.987 57.938 55.803 0.247 0.000 0.872 74 Q CB -0.779 28.123 28.738 0.273 0.000 0.909 74 Q HN 0.320 nan 8.270 nan 0.000 0.420 75 P HA -0.141 nan 4.420 nan 0.000 0.216 75 P C 0.704 178.015 177.300 0.019 0.000 1.150 75 P CA 1.300 64.410 63.100 0.015 0.000 0.837 75 P CB -0.111 31.594 31.700 0.009 0.000 0.786 76 N N -0.435 118.292 118.700 0.044 0.000 2.135 76 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 76 N C 1.778 177.309 175.510 0.034 0.000 1.027 76 N CA 1.104 54.192 53.050 0.062 0.000 0.849 76 N CB -0.227 38.337 38.487 0.128 0.000 1.002 76 N HN 0.138 nan 8.380 nan 0.000 0.425 77 E N 0.448 120.665 120.200 0.028 0.000 2.023 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 77 E C 1.868 178.426 176.600 -0.070 0.000 1.003 77 E CA 1.563 57.940 56.400 -0.037 0.000 0.809 77 E CB -0.201 29.428 29.700 -0.119 0.000 0.755 77 E HN 0.370 nan 8.360 nan 0.000 0.449 78 A N 1.438 124.214 122.820 -0.074 0.000 1.917 78 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 78 A C 2.304 179.863 177.584 -0.041 0.000 1.182 78 A CA 1.974 53.973 52.037 -0.063 0.000 0.633 78 A CB -1.119 17.848 19.000 -0.056 0.000 0.819 78 A HN 0.603 nan 8.150 nan 0.000 0.448 79 I N -3.155 117.395 120.570 -0.034 0.000 2.226 79 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 79 I C 2.373 178.466 176.117 -0.039 0.000 1.100 79 I CA 1.981 63.256 61.300 -0.042 0.000 1.374 79 I CB -0.492 37.483 38.000 -0.042 0.000 1.057 79 I HN 0.219 nan 8.210 nan 0.000 0.413 80 R N 2.061 122.545 120.500 -0.027 0.000 2.080 80 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 80 R C 2.226 178.510 176.300 -0.026 0.000 1.137 80 R CA 2.596 58.682 56.100 -0.024 0.000 0.943 80 R CB -1.033 29.260 30.300 -0.012 0.000 0.846 80 R HN 0.529 nan 8.270 nan 0.000 0.431 81 S N 1.599 117.279 115.700 -0.033 0.000 2.370 81 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 81 S C 1.915 176.513 174.600 -0.004 0.000 1.033 81 S CA 1.285 59.468 58.200 -0.030 0.000 1.011 81 S CB -0.418 62.752 63.200 -0.050 0.000 0.852 81 S HN 0.312 nan 8.310 nan 0.000 0.457 82 L N 1.914 123.139 121.223 0.003 0.000 2.017 82 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 82 L C 2.202 179.113 176.870 0.068 0.000 1.073 82 L CA 1.542 56.410 54.840 0.047 0.000 0.745 82 L CB -0.592 41.488 42.059 0.035 0.000 0.894 82 L HN 0.136 nan 8.230 nan 0.000 0.432 83 V N -0.265 119.653 119.914 0.007 0.000 2.358 83 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 83 V C 2.585 178.692 176.094 0.022 0.000 1.047 83 V CA 1.599 63.898 62.300 -0.001 0.000 1.035 83 V CB -0.695 31.098 31.823 -0.051 0.000 0.658 83 V HN 0.449 nan 8.190 nan 0.000 0.452 84 E N 0.371 120.574 120.200 0.006 0.000 2.021 84 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 84 E C 2.320 178.937 176.600 0.029 0.000 1.015 84 E CA 1.854 58.257 56.400 0.004 0.000 0.824 84 E CB -0.732 28.964 29.700 -0.007 0.000 0.762 84 E HN 0.445 nan 8.360 nan 0.000 0.454 85 V N 1.707 121.646 119.914 0.042 0.000 2.230 85 V HA -0.366 3.754 4.120 -0.000 0.000 0.256 85 V C 2.486 178.639 176.094 0.098 0.000 1.064 85 V CA 2.561 64.900 62.300 0.064 0.000 1.050 85 V CB -1.039 30.833 31.823 0.081 0.000 0.666 85 V HN 0.222 nan 8.190 nan 0.000 0.457 86 S N -0.352 115.452 115.700 0.173 0.000 2.402 86 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 86 S C 1.091 175.774 174.600 0.137 0.000 1.030 86 S CA 1.563 59.907 58.200 0.240 0.000 1.003 86 S CB -0.376 63.087 63.200 0.439 0.000 0.813 86 S HN 0.693 nan 8.310 nan 0.000 0.477 87 D N 0.371 120.825 120.400 0.091 0.000 2.894 87 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 87 D C 0.682 176.997 176.300 0.026 0.000 1.291 87 D CA 0.119 54.150 54.000 0.050 0.000 0.840 87 D CB 0.475 41.297 40.800 0.036 0.000 1.044 87 D HN 0.367 nan 8.370 nan 0.000 0.484 88 K N -0.684 119.733 120.400 0.027 0.000 2.954 88 K HA 0.342 4.662 4.320 -0.000 0.000 0.181 88 K C -0.337 176.264 176.600 0.002 0.000 2.022 88 K CA -0.037 56.258 56.287 0.013 0.000 1.440 88 K CB 1.185 33.692 32.500 0.012 0.000 2.298 88 K HN 0.023 nan 8.250 nan 0.000 0.597 89 A N 1.603 124.427 122.820 0.006 0.000 2.560 89 A HA 0.551 4.871 4.320 -0.000 0.000 0.300 89 A C -1.896 175.677 177.584 -0.019 0.000 1.062 89 A CA -0.633 51.392 52.037 -0.020 0.000 0.767 89 A CB 1.444 20.429 19.000 -0.025 0.000 1.288 89 A HN 0.147 nan 8.150 nan 0.000 0.396 90 Q N -0.411 119.343 119.800 -0.076 0.000 2.782 90 Q HA 0.654 4.994 4.340 -0.000 0.000 0.308 90 Q C -0.283 175.531 176.000 -0.311 0.000 0.883 90 Q CA -0.243 55.470 55.803 -0.150 0.000 0.755 90 Q CB -0.206 28.497 28.738 -0.058 0.000 1.454 90 Q HN 1.687 nan 8.270 nan 0.000 0.452 91 T N -0.527 113.704 114.554 -0.537 0.000 2.419 91 T HA 0.248 4.598 4.350 -0.000 0.000 0.229 91 T C 0.621 174.950 174.700 -0.619 0.000 1.095 91 T CA 0.141 61.910 62.100 -0.551 0.000 1.402 91 T CB -1.100 67.352 68.868 -0.693 0.000 1.078 91 T HN 1.004 nan 8.240 nan 0.000 0.485 92 A N 4.219 126.697 122.820 -0.570 0.000 2.520 92 A HA 0.339 4.659 4.320 -0.000 0.000 0.235 92 A C 0.906 178.127 177.584 -0.605 0.000 1.065 92 A CA -0.666 51.070 52.037 -0.503 0.000 0.764 92 A CB -0.048 18.755 19.000 -0.328 0.000 1.002 92 A HN 1.181 nan 8.150 nan 0.000 0.502 93 L N 3.714 124.732 121.223 -0.342 0.000 2.583 93 L HA 0.165 4.505 4.340 -0.000 0.000 0.280 93 L C -0.183 176.576 176.870 -0.186 0.000 1.261 93 L CA 0.492 55.193 54.840 -0.231 0.000 1.164 93 L CB -0.666 41.293 42.059 -0.166 0.000 1.402 93 L HN 0.345 nan 8.230 nan 0.000 0.443 94 V N 6.018 125.824 119.914 -0.179 0.000 2.338 94 V HA 0.549 4.669 4.120 -0.000 0.000 0.255 94 V C 1.060 177.152 176.094 -0.004 0.000 1.082 94 V CA 0.181 62.445 62.300 -0.061 0.000 0.951 94 V CB -0.553 31.281 31.823 0.019 0.000 1.102 94 V HN 1.021 nan 8.190 nan 0.000 0.489 95 G N 4.286 113.065 108.800 -0.035 0.000 2.825 95 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.684 95 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.684 95 G C -0.246 174.628 174.900 -0.043 0.000 1.528 95 G CA 0.009 45.090 45.100 -0.032 0.000 0.963 95 G HN 1.127 nan 8.290 nan 0.000 0.577 96 S N 0.304 115.974 115.700 -0.050 0.000 2.571 96 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 96 S C 1.460 176.033 174.600 -0.045 0.000 1.128 96 S CA 0.045 58.205 58.200 -0.066 0.000 0.970 96 S CB 1.376 64.518 63.200 -0.096 0.000 1.039 96 S HN 0.792 nan 8.310 nan 0.000 0.485 97 R N 1.625 122.102 120.500 -0.038 0.000 2.122 97 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 97 R C 1.147 177.462 176.300 0.026 0.000 1.129 97 R CA 2.162 58.259 56.100 -0.006 0.000 0.925 97 R CB -1.013 29.290 30.300 0.004 0.000 0.850 97 R HN 0.767 nan 8.270 nan 0.000 0.431 98 T N 0.080 114.663 114.554 0.048 0.000 3.500 98 T HA 0.246 4.596 4.350 -0.000 0.000 0.244 98 T C 1.243 176.039 174.700 0.159 0.000 0.962 98 T CA 0.105 62.294 62.100 0.148 0.000 0.932 98 T CB -0.592 68.412 68.868 0.227 0.000 1.096 98 T HN 0.118 nan 8.240 nan 0.000 0.617 99 V N -0.639 119.309 119.914 0.056 0.000 0.662 99 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 99 V C 0.503 176.602 176.094 0.007 0.000 1.183 99 V CA 2.161 64.471 62.300 0.015 0.000 3.189 99 V CB -1.531 30.284 31.823 -0.014 0.000 0.403 99 V HN 0.878 nan 8.190 nan 0.000 0.389 100 D N -1.881 118.536 120.400 0.028 0.000 2.491 100 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 100 D C -0.675 175.694 176.300 0.116 0.000 1.334 100 D CA -0.363 53.666 54.000 0.049 0.000 0.909 100 D CB -0.139 40.689 40.800 0.046 0.000 1.513 100 D HN 0.422 nan 8.370 nan 0.000 0.514 101 Y N 1.568 121.879 120.300 0.019 0.000 2.470 101 Y HA 0.191 4.741 4.550 -0.000 0.000 0.284 101 Y C 0.617 176.610 175.900 0.156 0.000 1.188 101 Y CA -0.108 58.033 58.100 0.069 0.000 1.269 101 Y CB 0.007 38.496 38.460 0.048 0.000 1.094 101 Y HN 0.414 nan 8.280 nan 0.000 0.518 102 H N -1.961 117.189 119.070 0.133 0.000 2.894 102 H HA 0.777 5.333 4.556 -0.000 0.000 0.368 102 H C -1.438 173.908 175.328 0.029 0.000 1.181 102 H CA -2.256 53.834 56.048 0.069 0.000 1.146 102 H CB 1.831 31.620 29.762 0.045 0.000 1.839 102 H HN -0.104 nan 8.280 nan 0.000 0.557 103 E N 0.780 120.889 120.200 -0.152 0.000 2.335 103 E HA 0.407 4.756 4.350 -0.000 0.000 0.280 103 E C -1.988 174.480 176.600 -0.219 0.000 0.918 103 E CA -0.724 55.576 56.400 -0.166 0.000 0.765 103 E CB 1.853 31.525 29.700 -0.047 0.000 1.218 103 E HN 0.576 nan 8.360 nan 0.000 0.425 104 L N 4.129 125.222 121.223 -0.217 0.000 2.360 104 L HA 0.491 4.831 4.340 -0.000 0.000 0.265 104 L C -1.202 175.559 176.870 -0.182 0.000 1.066 104 L CA -0.176 54.545 54.840 -0.199 0.000 0.929 104 L CB 0.650 42.575 42.059 -0.223 0.000 1.306 104 L HN 0.393 nan 8.230 nan 0.000 0.434 105 D N 4.248 124.557 120.400 -0.152 0.000 2.518 105 D HA 0.095 4.735 4.640 -0.000 0.000 0.230 105 D C 0.962 177.124 176.300 -0.231 0.000 1.138 105 D CA 0.033 53.949 54.000 -0.141 0.000 0.964 105 D CB 1.235 41.998 40.800 -0.062 0.000 1.011 105 D HN 0.365 nan 8.370 nan 0.000 0.517 106 V N -0.386 119.280 119.914 -0.413 0.000 3.297 106 V HA 0.087 4.207 4.120 -0.000 0.000 0.357 106 V C 0.550 176.383 176.094 -0.435 0.000 1.238 106 V CA -0.031 61.773 62.300 -0.826 0.000 1.454 106 V CB -1.013 30.176 31.823 -1.056 0.000 1.159 106 V HN 0.119 nan 8.190 nan 0.000 0.435 107 K N 1.626 121.951 120.400 -0.126 0.000 2.457 107 K HA 0.689 5.009 4.320 -0.000 0.000 0.226 107 K C 1.063 177.726 176.600 0.105 0.000 1.114 107 K CA 0.343 56.626 56.287 -0.007 0.000 1.089 107 K CB 0.775 33.265 32.500 -0.017 0.000 1.739 107 K HN 0.643 nan 8.250 nan 0.000 0.473 108 A N 1.341 124.275 122.820 0.188 0.000 1.282 108 A HA -0.221 4.099 4.320 -0.000 0.000 0.224 108 A C 0.973 178.725 177.584 0.281 0.000 0.457 108 A CA 1.341 53.511 52.037 0.222 0.000 1.095 108 A CB -1.940 17.128 19.000 0.113 0.000 1.470 108 A HN 0.647 nan 8.150 nan 0.000 0.723 109 G N -1.220 107.711 108.800 0.220 0.000 2.327 109 G HA2 0.533 4.493 3.960 -0.000 0.000 0.302 109 G HA3 0.533 4.493 3.960 -0.000 0.000 0.302 109 G C -0.336 174.779 174.900 0.358 0.000 1.113 109 G CA -0.189 45.038 45.100 0.212 0.000 0.921 109 G HN 0.516 nan 8.290 nan 0.000 0.425 110 F N 3.052 123.033 119.950 0.051 0.000 2.512 110 F HA 0.115 4.642 4.527 -0.000 0.000 0.350 110 F C 0.839 176.670 175.800 0.051 0.000 1.212 110 F CA -1.187 56.838 58.000 0.043 0.000 1.099 110 F CB 0.531 39.553 39.000 0.035 0.000 1.238 110 F HN 0.117 nan 8.300 nan 0.000 0.600 111 V N 3.639 123.652 119.914 0.164 0.000 2.324 111 V HA 0.273 4.393 4.120 -0.000 0.000 0.244 111 V C 0.710 176.827 176.094 0.039 0.000 1.144 111 V CA -0.389 61.963 62.300 0.086 0.000 1.158 111 V CB -0.729 31.124 31.823 0.049 0.000 1.254 111 V HN 0.723 nan 8.190 nan 0.000 0.492 112 A N 7.869 130.720 122.820 0.051 0.000 2.644 112 A HA 0.708 5.028 4.320 -0.000 0.000 0.343 112 A C -2.605 174.965 177.584 -0.023 0.000 1.324 112 A CA -1.626 50.398 52.037 -0.022 0.000 0.846 112 A CB 0.546 19.524 19.000 -0.036 0.000 1.128 112 A HN 0.511 nan 8.150 nan 0.000 0.484 113 P HA 0.269 nan 4.420 nan 0.000 0.281 113 P C -0.293 177.027 177.300 0.033 0.000 1.252 113 P CA 0.318 63.430 63.100 0.020 0.000 0.778 113 P CB 1.232 32.955 31.700 0.038 0.000 0.895 114 T N 2.397 116.991 114.554 0.067 0.000 2.756 114 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 114 T C -0.226 174.551 174.700 0.128 0.000 0.985 114 T CA -0.258 61.908 62.100 0.110 0.000 0.955 114 T CB 0.745 69.671 68.868 0.097 0.000 0.930 114 T HN 0.367 nan 8.240 nan 0.000 0.451 115 A N 3.473 126.392 122.820 0.166 0.000 2.335 115 A HA 0.673 4.993 4.320 -0.000 0.000 0.304 115 A C 0.483 178.140 177.584 0.122 0.000 1.118 115 A CA -0.598 51.553 52.037 0.190 0.000 0.757 115 A CB 0.508 19.657 19.000 0.249 0.000 1.188 115 A HN 0.913 nan 8.150 nan 0.000 0.460 116 D N 1.619 122.049 120.400 0.049 0.000 4.304 116 D HA -0.274 4.366 4.640 -0.000 0.000 0.242 116 D C 0.402 176.540 176.300 -0.271 0.000 0.625 116 D CA 2.719 56.661 54.000 -0.096 0.000 0.997 116 D CB -0.414 40.344 40.800 -0.070 0.000 0.459 116 D HN 0.721 nan 8.370 nan 0.000 0.378 117 E N -0.001 119.770 120.200 -0.715 0.000 2.731 117 E HA 0.268 4.618 4.350 -0.000 0.000 0.220 117 E C 0.746 176.977 176.600 -0.616 0.000 1.087 117 E CA 0.319 56.327 56.400 -0.653 0.000 1.020 117 E CB 0.579 29.868 29.700 -0.686 0.000 1.339 117 E HN 0.481 nan 8.360 nan 0.000 0.444 118 T N 0.292 114.688 114.554 -0.262 0.000 2.280 118 T HA -0.179 4.171 4.350 -0.000 0.000 0.172 118 T C 0.894 175.552 174.700 -0.070 0.000 1.809 118 T CA 1.366 63.419 62.100 -0.078 0.000 1.280 118 T CB -0.343 68.526 68.868 0.002 0.000 0.877 118 T HN 0.410 nan 8.240 nan 0.000 0.369 119 I N -3.772 116.678 120.570 -0.201 0.000 2.959 119 I HA 0.637 4.807 4.170 -0.000 0.000 0.309 119 I C -1.680 174.283 176.117 -0.257 0.000 1.604 119 I CA -1.263 59.902 61.300 -0.225 0.000 0.932 119 I CB 1.371 39.217 38.000 -0.257 0.000 1.334 119 I HN 0.702 nan 8.210 nan 0.000 0.590 120 A N 2.160 124.853 122.820 -0.213 0.000 2.709 120 A HA 0.717 5.037 4.320 -0.000 0.000 0.332 120 A C -1.913 175.561 177.584 -0.183 0.000 1.241 120 A CA -1.298 50.616 52.037 -0.204 0.000 0.782 120 A CB -0.018 18.879 19.000 -0.172 0.000 1.109 120 A HN 0.691 nan 8.150 nan 0.000 0.472 121 P HA -0.108 nan 4.420 nan 0.000 0.216 121 P C 0.903 178.113 177.300 -0.150 0.000 1.153 121 P CA 0.859 63.883 63.100 -0.127 0.000 0.848 121 P CB 0.147 31.811 31.700 -0.060 0.000 0.787 122 S N -0.376 115.179 115.700 -0.241 0.000 2.546 122 S HA 0.007 4.477 4.470 -0.000 0.000 0.290 122 S C 1.133 175.659 174.600 -0.124 0.000 1.290 122 S CA -0.049 58.009 58.200 -0.238 0.000 1.069 122 S CB 0.290 63.171 63.200 -0.532 0.000 0.846 122 S HN -0.047 nan 8.310 nan 0.000 0.495 123 K N 3.103 123.463 120.400 -0.067 0.000 2.387 123 K HA 0.155 4.475 4.320 -0.000 0.000 0.197 123 K C 1.077 177.674 176.600 -0.006 0.000 1.127 123 K CA 1.108 57.367 56.287 -0.047 0.000 0.950 123 K CB -0.034 32.426 32.500 -0.066 0.000 1.017 123 K HN 0.840 nan 8.250 nan 0.000 0.519 124 D N 0.019 120.430 120.400 0.017 0.000 4.484 124 D HA -0.393 4.247 4.640 -0.000 0.000 0.247 124 D C 1.323 177.630 176.300 0.011 0.000 1.020 124 D CA 3.189 57.208 54.000 0.031 0.000 2.101 124 D CB -1.026 39.818 40.800 0.072 0.000 1.165 124 D HN 0.405 nan 8.370 nan 0.000 0.427 125 I N -2.976 117.596 120.570 0.005 0.000 4.869 125 I HA -0.454 3.716 4.170 -0.000 0.000 0.040 125 I C 1.196 177.320 176.117 0.011 0.000 0.634 125 I CA 2.580 63.882 61.300 0.003 0.000 0.364 125 I CB -2.232 35.760 38.000 -0.014 0.000 0.410 125 I HN 0.155 nan 8.210 nan 0.000 0.151 126 V N 1.570 121.488 119.914 0.007 0.000 3.484 126 V HA 0.069 4.189 4.120 -0.000 0.000 0.304 126 V C 1.228 177.330 176.094 0.014 0.000 1.116 126 V CA 0.649 62.955 62.300 0.009 0.000 1.187 126 V CB 0.352 32.180 31.823 0.007 0.000 1.062 126 V HN 0.838 nan 8.190 nan 0.000 0.489 127 E N -1.243 118.966 120.200 0.015 0.000 2.553 127 E HA -0.235 4.115 4.350 -0.000 0.000 0.264 127 E C 0.621 177.227 176.600 0.010 0.000 1.068 127 E CA 0.597 57.010 56.400 0.022 0.000 0.774 127 E CB -1.058 28.662 29.700 0.034 0.000 1.349 127 E HN 0.677 nan 8.360 nan 0.000 0.404 128 L N 1.308 122.524 121.223 -0.012 0.000 2.081 128 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 128 L C -1.278 175.517 176.870 -0.124 0.000 1.080 128 L CA 2.368 57.172 54.840 -0.059 0.000 0.754 128 L CB -0.817 41.207 42.059 -0.057 0.000 0.893 128 L HN 0.074 nan 8.230 nan 0.000 0.433 129 P HA -0.057 nan 4.420 nan 0.000 0.258 129 P C -0.243 177.167 177.300 0.184 0.000 1.563 129 P CA -0.067 63.031 63.100 -0.003 0.000 1.241 129 P CB -1.014 30.738 31.700 0.086 0.000 1.811 130 F N -0.276 119.690 119.950 0.026 0.000 3.082 130 F HA -0.274 4.253 4.527 -0.000 0.000 0.272 130 F C 1.036 176.851 175.800 0.026 0.000 0.936 130 F CA 1.080 59.096 58.000 0.026 0.000 0.920 130 F CB -1.216 37.800 39.000 0.027 0.000 0.901 130 F HN 0.372 nan 8.300 nan 0.000 0.695 131 R N -0.571 120.028 120.500 0.165 0.000 2.888 131 R HA 0.522 4.862 4.340 -0.000 0.000 0.264 131 R C 0.078 176.423 176.300 0.074 0.000 1.045 131 R CA -0.194 55.973 56.100 0.111 0.000 0.962 131 R CB 1.559 31.915 30.300 0.093 0.000 1.210 131 R HN 0.060 nan 8.270 nan 0.000 0.479 132 T N -1.560 113.032 114.554 0.063 0.000 2.779 132 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 132 T C 1.623 176.347 174.700 0.041 0.000 0.938 132 T CA -0.589 61.541 62.100 0.051 0.000 1.119 132 T CB 0.078 68.975 68.868 0.049 0.000 0.891 132 T HN 0.566 nan 8.240 nan 0.000 0.526 133 C N 3.285 122.606 119.300 0.036 0.000 2.353 133 C HA -0.165 4.295 4.460 -0.000 0.000 0.272 133 C C 1.098 176.103 174.990 0.025 0.000 1.165 133 C CA 0.981 60.017 59.018 0.029 0.000 1.786 133 C CB -1.270 26.487 27.740 0.028 0.000 2.071 133 C HN 0.904 nan 8.230 nan 0.000 0.451 134 D N 0.161 120.577 120.400 0.028 0.000 2.467 134 D HA 0.555 5.195 4.640 -0.000 0.000 0.220 134 D C 0.602 176.916 176.300 0.024 0.000 1.103 134 D CA -0.086 53.926 54.000 0.021 0.000 0.886 134 D CB 0.241 41.053 40.800 0.019 0.000 1.025 134 D HN 0.276 nan 8.370 nan 0.000 0.514 135 L N 0.936 122.173 121.223 0.023 0.000 6.079 135 L HA -0.347 3.993 4.340 -0.000 0.000 0.053 135 L C 0.756 177.644 176.870 0.031 0.000 2.483 135 L CA 1.223 56.078 54.840 0.024 0.000 1.581 135 L CB -0.730 41.340 42.059 0.019 0.000 2.843 135 L HN 0.407 nan 8.230 nan 0.000 1.020 136 D N -0.400 120.018 120.400 0.029 0.000 2.643 136 D HA 0.158 4.798 4.640 -0.000 0.000 0.244 136 D C 0.529 176.849 176.300 0.033 0.000 1.257 136 D CA 0.671 54.690 54.000 0.033 0.000 0.831 136 D CB 0.024 40.842 40.800 0.031 0.000 1.043 136 D HN 0.575 nan 8.370 nan 0.000 0.488 137 D N -2.588 117.832 120.400 0.032 0.000 2.455 137 D HA 0.006 4.646 4.640 -0.000 0.000 0.228 137 D C 1.644 177.966 176.300 0.038 0.000 1.070 137 D CA 0.028 54.047 54.000 0.031 0.000 0.881 137 D CB -0.005 40.810 40.800 0.025 0.000 1.087 137 D HN -0.106 nan 8.370 nan 0.000 0.498 138 S N 0.642 116.368 115.700 0.042 0.000 2.461 138 S HA -0.369 4.101 4.470 -0.000 0.000 0.266 138 S C 2.085 176.721 174.600 0.060 0.000 1.138 138 S CA 2.355 60.587 58.200 0.053 0.000 1.146 138 S CB -0.995 62.235 63.200 0.051 0.000 1.042 138 S HN 0.613 nan 8.310 nan 0.000 0.448 139 S N 2.616 118.347 115.700 0.053 0.000 2.359 139 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 139 S C 2.095 176.729 174.600 0.057 0.000 1.038 139 S CA 1.245 59.478 58.200 0.055 0.000 1.051 139 S CB -0.982 62.249 63.200 0.052 0.000 0.944 139 S HN 0.671 nan 8.310 nan 0.000 0.433 140 A N 2.207 125.057 122.820 0.049 0.000 1.897 140 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 140 A C 2.596 180.207 177.584 0.044 0.000 1.181 140 A CA 2.160 54.224 52.037 0.045 0.000 0.620 140 A CB -1.650 17.371 19.000 0.035 0.000 0.821 140 A HN 0.785 nan 8.150 nan 0.000 0.443 141 T N -1.975 112.606 114.554 0.045 0.000 2.857 141 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 141 T C 1.942 176.682 174.700 0.065 0.000 1.048 141 T CA 1.390 63.515 62.100 0.042 0.000 1.139 141 T CB -0.576 68.311 68.868 0.032 0.000 0.874 141 T HN 0.545 nan 8.240 nan 0.000 0.455 142 A N 0.861 123.739 122.820 0.097 0.000 2.024 142 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 142 A C 2.708 180.365 177.584 0.123 0.000 1.164 142 A CA 1.419 53.537 52.037 0.136 0.000 0.643 142 A CB -1.660 17.413 19.000 0.123 0.000 0.806 142 A HN 0.735 nan 8.150 nan 0.000 0.451 143 C N -1.044 118.317 119.300 0.102 0.000 2.367 143 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 143 C C 2.682 177.742 174.990 0.116 0.000 1.195 143 C CA 1.412 60.503 59.018 0.122 0.000 1.756 143 C CB -1.567 26.234 27.740 0.101 0.000 2.046 143 C HN 0.530 nan 8.230 nan 0.000 0.453 144 V N 0.772 120.704 119.914 0.029 0.000 2.261 144 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 144 V C 2.060 178.161 176.094 0.012 0.000 1.047 144 V CA 1.898 64.176 62.300 -0.036 0.000 1.015 144 V CB -0.787 31.004 31.823 -0.053 0.000 0.642 144 V HN 0.515 nan 8.190 nan 0.000 0.446 145 R N 0.461 121.000 120.500 0.066 0.000 2.391 145 R HA 0.091 4.431 4.340 -0.000 0.000 0.225 145 R C 1.503 177.920 176.300 0.196 0.000 1.079 145 R CA 0.357 56.523 56.100 0.111 0.000 1.147 145 R CB -0.347 30.006 30.300 0.088 0.000 1.103 145 R HN 0.620 nan 8.270 nan 0.000 0.499 146 N N -0.598 118.199 118.700 0.162 0.000 2.575 146 N HA -0.092 4.648 4.740 -0.000 0.000 0.258 146 N C 1.451 177.069 175.510 0.180 0.000 1.019 146 N CA 0.263 53.414 53.050 0.169 0.000 0.909 146 N CB 0.221 38.800 38.487 0.153 0.000 1.728 146 N HN 0.252 nan 8.380 nan 0.000 0.604 147 H N 0.661 119.793 119.070 0.103 0.000 2.370 147 H HA 0.237 4.793 4.556 -0.000 0.000 0.304 147 H C 2.069 177.470 175.328 0.123 0.000 1.055 147 H CA 2.041 58.159 56.048 0.116 0.000 1.373 147 H CB -0.467 29.373 29.762 0.131 0.000 1.423 147 H HN 0.167 nan 8.280 nan 0.000 0.533 148 C N -0.116 118.985 119.300 -0.332 0.000 2.587 148 C HA 0.082 4.542 4.460 -0.000 0.000 0.282 148 C C 1.368 176.276 174.990 -0.137 0.000 1.277 148 C CA 0.814 59.628 59.018 -0.340 0.000 1.702 148 C CB -0.413 27.129 27.740 -0.330 0.000 2.113 148 C HN 0.728 nan 8.230 nan 0.000 0.490 149 Q N 0.128 119.870 119.800 -0.097 0.000 3.394 149 Q HA 0.392 4.732 4.340 -0.000 0.000 0.285 149 Q C -0.897 175.136 176.000 0.055 0.000 0.866 149 Q CA -0.186 55.550 55.803 -0.112 0.000 0.844 149 Q CB 0.809 29.394 28.738 -0.255 0.000 1.472 149 Q HN 0.497 nan 8.270 nan 0.000 0.401 150 A N 1.014 123.927 122.820 0.155 0.000 2.569 150 A HA 0.244 4.564 4.320 -0.000 0.000 0.288 150 A C 1.030 178.737 177.584 0.204 0.000 1.326 150 A CA 0.832 52.981 52.037 0.187 0.000 0.978 150 A CB -0.485 18.604 19.000 0.148 0.000 1.054 150 A HN 0.658 nan 8.150 nan 0.000 0.558 151 G N 1.141 109.992 108.800 0.086 0.000 3.530 151 G HA2 0.378 4.338 3.960 -0.000 0.000 0.269 151 G HA3 0.378 4.338 3.960 -0.000 0.000 0.269 151 G C 0.467 175.135 174.900 -0.386 0.000 1.314 151 G CA 0.140 45.171 45.100 -0.115 0.000 1.441 151 G HN 0.924 nan 8.290 nan 0.000 0.595 152 H N -0.735 118.315 119.070 -0.032 0.000 2.258 152 H HA 0.092 4.648 4.556 -0.000 0.000 0.185 152 H C 0.990 176.263 175.328 -0.092 0.000 0.986 152 H CA -0.154 55.853 56.048 -0.068 0.000 1.166 152 H CB 0.273 30.009 29.762 -0.044 0.000 1.161 152 H HN 0.359 nan 8.280 nan 0.000 0.420 153 D N 0.975 121.434 120.400 0.098 0.000 2.319 153 D HA 0.190 4.830 4.640 -0.000 0.000 0.235 153 D C 0.779 177.101 176.300 0.036 0.000 1.304 153 D CA 1.230 55.272 54.000 0.070 0.000 0.894 153 D CB 1.354 42.177 40.800 0.038 0.000 1.183 153 D HN 0.564 nan 8.370 nan 0.000 0.472 154 G N -1.362 107.476 108.800 0.064 0.000 2.609 154 G HA2 0.095 4.055 3.960 -0.000 0.000 0.082 154 G HA3 0.095 4.055 3.960 -0.000 0.000 0.082 154 G C 0.676 175.459 174.900 -0.196 0.000 1.075 154 G CA 0.113 45.207 45.100 -0.010 0.000 1.172 154 G HN 0.425 nan 8.290 nan 0.000 0.532 155 V N 1.690 121.472 119.914 -0.219 0.000 2.221 155 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 155 V C 2.219 177.586 176.094 -1.211 0.000 1.043 155 V CA 2.500 64.416 62.300 -0.640 0.000 0.996 155 V CB -0.869 30.726 31.823 -0.381 0.000 0.636 155 V HN 0.784 nan 8.190 nan 0.000 0.454 156 I N -1.319 118.402 120.570 -1.414 0.000 3.555 156 I HA 0.401 4.571 4.170 -0.000 0.000 0.343 156 I C -0.367 175.194 176.117 -0.928 0.000 1.426 156 I CA -0.053 60.610 61.300 -1.061 0.000 1.157 156 I CB -0.395 37.271 38.000 -0.556 0.000 1.526 156 I HN 0.257 nan 8.210 nan 0.000 0.461 157 H N 2.358 121.326 119.070 -0.171 0.000 2.782 157 H HA 0.474 5.029 4.556 -0.000 0.000 0.347 157 H C -0.580 174.707 175.328 -0.069 0.000 1.038 157 H CA -1.405 54.611 56.048 -0.055 0.000 1.255 157 H CB 1.939 31.665 29.762 -0.059 0.000 1.623 157 H HN 0.397 nan 8.280 nan 0.000 0.525 158 L N 3.953 125.227 121.223 0.084 0.000 3.147 158 L HA -0.154 4.186 4.340 -0.000 0.000 0.550 158 L C -2.433 174.408 176.870 -0.047 0.000 1.001 158 L CA -0.224 54.627 54.840 0.018 0.000 1.283 158 L CB -0.124 41.950 42.059 0.024 0.000 1.248 158 L HN 0.546 nan 8.230 nan 0.000 0.613 159 P HA 0.238 nan 4.420 nan 0.000 0.214 159 P C 1.066 178.266 177.300 -0.168 0.000 1.849 159 P CA -0.304 62.732 63.100 -0.106 0.000 1.022 159 P CB -0.187 31.460 31.700 -0.088 0.000 1.912 160 I N 0.182 120.655 120.570 -0.161 0.000 2.265 160 I HA -0.120 4.050 4.170 -0.000 0.000 0.225 160 I C 2.071 177.906 176.117 -0.471 0.000 1.061 160 I CA 0.952 62.118 61.300 -0.223 0.000 1.357 160 I CB -1.096 36.846 38.000 -0.097 0.000 1.150 160 I HN -0.089 nan 8.210 nan 0.000 0.402 161 L N 0.406 121.473 121.223 -0.261 0.000 2.675 161 L HA 0.043 4.383 4.340 -0.000 0.000 0.238 161 L C 0.865 177.703 176.870 -0.054 0.000 1.155 161 L CA 0.307 55.060 54.840 -0.145 0.000 0.881 161 L CB -0.236 41.874 42.059 0.086 0.000 1.008 161 L HN 0.284 nan 8.230 nan 0.000 0.443 162 S N -0.358 115.159 115.700 -0.304 0.000 2.399 162 S HA 0.590 5.060 4.470 -0.000 0.000 0.215 162 S C 0.406 174.792 174.600 -0.356 0.000 1.456 162 S CA 0.123 58.212 58.200 -0.186 0.000 1.199 162 S CB 0.507 63.726 63.200 0.032 0.000 1.063 162 S HN 0.543 nan 8.310 nan 0.000 0.476 163 G N 4.277 112.691 108.800 -0.644 0.000 2.261 163 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.228 163 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.228 163 G C -0.269 174.385 174.900 -0.410 0.000 2.090 163 G CA 0.067 44.974 45.100 -0.322 0.000 1.588 163 G HN 0.751 nan 8.290 nan 0.000 0.520 164 D N 1.268 121.422 120.400 -0.409 0.000 3.168 164 D HA 0.529 5.169 4.640 -0.000 0.000 0.255 164 D C 1.306 177.452 176.300 -0.257 0.000 1.314 164 D CA -0.501 53.362 54.000 -0.228 0.000 0.900 164 D CB -0.470 40.273 40.800 -0.096 0.000 1.072 164 D HN 0.313 nan 8.370 nan 0.000 0.487 165 F N 0.869 120.844 119.950 0.042 0.000 2.222 165 F HA -0.344 4.183 4.527 -0.000 0.000 0.281 165 F C 1.389 177.222 175.800 0.056 0.000 1.130 165 F CA 1.375 59.401 58.000 0.045 0.000 1.368 165 F CB -0.400 38.621 39.000 0.035 0.000 0.890 165 F HN 0.119 nan 8.300 nan 0.000 0.524 166 K N 0.389 120.882 120.400 0.154 0.000 2.535 166 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 166 K C -0.082 176.573 176.600 0.091 0.000 0.953 166 K CA -0.401 55.959 56.287 0.123 0.000 0.863 166 K CB 1.672 34.234 32.500 0.102 0.000 1.111 166 K HN 0.029 nan 8.250 nan 0.000 0.431 167 L N 3.577 124.849 121.223 0.082 0.000 2.610 167 L HA 0.038 4.378 4.340 -0.000 0.000 0.232 167 L C -1.157 175.764 176.870 0.085 0.000 1.149 167 L CA 0.170 55.054 54.840 0.073 0.000 0.872 167 L CB -0.630 41.456 42.059 0.045 0.000 0.992 167 L HN 0.409 nan 8.230 nan 0.000 0.447 168 P HA -0.127 nan 4.420 nan 0.000 0.218 168 P C 0.633 177.975 177.300 0.069 0.000 1.146 168 P CA 1.405 64.560 63.100 0.090 0.000 0.813 168 P CB 0.132 31.892 31.700 0.101 0.000 0.778 169 N N -2.194 116.545 118.700 0.065 0.000 2.382 169 N HA 0.048 4.788 4.740 -0.000 0.000 0.200 169 N C 0.114 175.664 175.510 0.067 0.000 1.122 169 N CA 0.239 53.323 53.050 0.057 0.000 0.870 169 N CB 0.187 38.695 38.487 0.035 0.000 1.176 169 N HN 0.143 nan 8.380 nan 0.000 0.474 170 E N -0.003 120.248 120.200 0.084 0.000 2.175 170 E HA 0.127 4.477 4.350 -0.000 0.000 0.278 170 E C -0.038 176.651 176.600 0.149 0.000 0.969 170 E CA -0.407 56.054 56.400 0.101 0.000 0.796 170 E CB 1.370 31.126 29.700 0.093 0.000 1.104 170 E HN 0.173 nan 8.360 nan 0.000 0.395 171 H N 3.129 122.218 119.070 0.031 0.000 2.304 171 H HA -0.148 4.408 4.556 -0.000 0.000 0.287 171 H C -1.268 174.077 175.328 0.027 0.000 1.112 171 H CA 1.777 57.842 56.048 0.028 0.000 1.200 171 H CB -0.879 28.899 29.762 0.026 0.000 1.349 171 H HN 0.511 nan 8.280 nan 0.000 0.477 172 P HA 0.074 nan 4.420 nan 0.000 0.306 172 P C -0.286 177.006 177.300 -0.014 0.000 1.301 172 P CA 0.353 63.450 63.100 -0.005 0.000 0.744 172 P CB 0.480 32.199 31.700 0.031 0.000 1.400 173 T N -3.807 110.762 114.554 0.025 0.000 2.912 173 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 173 T C -0.379 174.297 174.700 -0.040 0.000 1.030 173 T CA -0.958 61.149 62.100 0.013 0.000 1.020 173 T CB 1.258 70.214 68.868 0.146 0.000 1.056 173 T HN 0.177 nan 8.240 nan 0.000 0.480 174 K N 2.441 122.748 120.400 -0.156 0.000 2.367 174 K HA 0.442 4.762 4.320 -0.000 0.000 0.263 174 K C -2.822 173.647 176.600 -0.220 0.000 1.000 174 K CA -2.042 54.118 56.287 -0.211 0.000 0.891 174 K CB 1.428 33.649 32.500 -0.466 0.000 1.117 174 K HN 0.376 nan 8.250 nan 0.000 0.443 175 P HA 0.079 nan 4.420 nan 0.000 0.275 175 P C -0.827 176.361 177.300 -0.187 0.000 1.227 175 P CA -0.601 62.404 63.100 -0.159 0.000 0.781 175 P CB 0.610 32.290 31.700 -0.034 0.000 0.906 176 L N 3.319 124.370 121.223 -0.287 0.000 2.295 176 L HA 0.180 4.520 4.340 -0.000 0.000 0.288 176 L C 0.287 176.868 176.870 -0.481 0.000 1.079 176 L CA -0.121 54.569 54.840 -0.250 0.000 0.830 176 L CB -0.437 41.526 42.059 -0.161 0.000 1.200 176 L HN 0.283 nan 8.230 nan 0.000 0.438 177 D N 3.061 123.210 120.400 -0.418 0.000 2.376 177 D HA 0.125 4.765 4.640 -0.000 0.000 0.278 177 D C -1.039 175.116 176.300 -0.242 0.000 1.384 177 D CA 0.408 54.196 54.000 -0.354 0.000 1.033 177 D CB 0.115 40.836 40.800 -0.133 0.000 1.102 177 D HN 0.544 nan 8.370 nan 0.000 0.530 178 D N 0.452 120.701 120.400 -0.252 0.000 2.936 178 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 178 D C 1.020 177.263 176.300 -0.096 0.000 1.248 178 D CA -0.866 53.045 54.000 -0.148 0.000 0.903 178 D CB 1.276 41.991 40.800 -0.141 0.000 1.544 178 D HN 0.129 nan 8.370 nan 0.000 0.543 179 T N -1.462 113.067 114.554 -0.041 0.000 2.635 179 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 179 T C 1.049 175.752 174.700 0.006 0.000 1.040 179 T CA 1.058 63.152 62.100 -0.010 0.000 1.156 179 T CB -0.729 68.141 68.868 0.003 0.000 0.863 179 T HN 0.660 nan 8.240 nan 0.000 0.430 180 H N 4.799 123.828 119.070 -0.068 0.000 3.094 180 H HA 0.046 4.602 4.556 -0.000 0.000 0.320 180 H C -2.345 172.955 175.328 -0.046 0.000 1.000 180 H CA -1.509 54.501 56.048 -0.063 0.000 1.413 180 H CB 0.448 30.149 29.762 -0.101 0.000 1.405 180 H HN 0.132 nan 8.280 nan 0.000 0.586 181 P HA -0.089 nan 4.420 nan 0.000 0.250 181 P C -0.260 177.116 177.300 0.126 0.000 1.161 181 P CA 0.762 63.807 63.100 -0.092 0.000 0.863 181 P CB -0.513 31.111 31.700 -0.126 0.000 0.827 182 H N 0.728 119.817 119.070 0.032 0.000 2.731 182 H HA -0.177 4.379 4.556 -0.000 0.000 0.305 182 H C 0.551 175.970 175.328 0.151 0.000 1.132 182 H CA 1.052 57.155 56.048 0.093 0.000 1.148 182 H CB -1.118 28.727 29.762 0.137 0.000 1.379 182 H HN 0.625 nan 8.280 nan 0.000 0.398 183 D N 0.636 121.095 120.400 0.098 0.000 2.490 183 D HA -0.027 4.613 4.640 -0.000 0.000 0.255 183 D C 0.036 176.309 176.300 -0.046 0.000 1.248 183 D CA -0.100 53.900 54.000 -0.001 0.000 0.887 183 D CB 0.004 40.724 40.800 -0.132 0.000 0.978 183 D HN 0.128 nan 8.370 nan 0.000 0.491 184 K N 1.044 121.404 120.400 -0.066 0.000 1.948 184 K HA 0.038 4.358 4.320 -0.000 0.000 0.231 184 K C 0.033 176.553 176.600 -0.133 0.000 1.136 184 K CA -0.024 56.141 56.287 -0.203 0.000 1.185 184 K CB 0.055 32.300 32.500 -0.424 0.000 1.090 184 K HN 0.215 nan 8.250 nan 0.000 0.302 185 V N 1.046 120.893 119.914 -0.112 0.000 2.299 185 V HA 0.233 4.353 4.120 -0.000 0.000 0.255 185 V C 0.026 176.025 176.094 -0.158 0.000 1.100 185 V CA -0.904 61.342 62.300 -0.090 0.000 0.938 185 V CB 0.017 31.824 31.823 -0.027 0.000 1.139 185 V HN 0.335 nan 8.190 nan 0.000 0.490 186 L N 5.163 126.205 121.223 -0.302 0.000 2.451 186 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 186 L C 1.209 177.935 176.870 -0.240 0.000 1.258 186 L CA 0.902 55.523 54.840 -0.366 0.000 1.132 186 L CB -0.505 41.142 42.059 -0.687 0.000 1.361 186 L HN 0.768 nan 8.230 nan 0.000 0.438 187 T N 2.893 117.297 114.554 -0.250 0.000 2.822 187 T HA 0.027 4.377 4.350 -0.000 0.000 0.288 187 T C 0.951 175.556 174.700 -0.158 0.000 0.991 187 T CA -0.108 61.870 62.100 -0.204 0.000 1.176 187 T CB -0.091 68.588 68.868 -0.315 0.000 0.951 187 T HN 0.404 nan 8.240 nan 0.000 0.526 188 R N 1.101 121.566 120.500 -0.060 0.000 2.827 188 R HA 0.165 4.505 4.340 -0.000 0.000 0.269 188 R C 0.926 177.207 176.300 -0.031 0.000 1.048 188 R CA -0.579 55.497 56.100 -0.040 0.000 1.173 188 R CB 0.222 30.507 30.300 -0.025 0.000 1.070 188 R HN 0.772 nan 8.270 nan 0.000 0.498 189 C N 3.241 122.536 119.300 -0.008 0.000 2.657 189 C HA 0.088 4.548 4.460 -0.000 0.000 0.420 189 C C -0.988 174.038 174.990 0.061 0.000 1.323 189 C CA -1.582 57.459 59.018 0.038 0.000 1.894 189 C CB 0.118 27.904 27.740 0.078 0.000 2.681 189 C HN 0.624 nan 8.230 nan 0.000 0.613 190 P HA -0.139 nan 4.420 nan 0.000 0.216 190 P C 1.349 178.696 177.300 0.078 0.000 1.153 190 P CA 1.822 64.965 63.100 0.072 0.000 0.858 190 P CB -0.039 31.707 31.700 0.076 0.000 0.789 191 K N -0.980 119.473 120.400 0.089 0.000 2.209 191 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 191 K C 1.878 178.552 176.600 0.124 0.000 1.048 191 K CA 1.251 57.594 56.287 0.093 0.000 0.940 191 K CB -1.575 30.972 32.500 0.079 0.000 0.729 191 K HN 0.199 nan 8.250 nan 0.000 0.451 192 T N -0.107 114.556 114.554 0.182 0.000 2.869 192 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 192 T C 1.534 176.315 174.700 0.135 0.000 1.082 192 T CA 1.429 63.660 62.100 0.218 0.000 1.123 192 T CB -0.291 68.659 68.868 0.137 0.000 0.856 192 T HN 0.515 nan 8.240 nan 0.000 0.499 193 G N 0.674 109.533 108.800 0.098 0.000 2.779 193 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.230 193 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.230 193 G C 0.049 174.994 174.900 0.075 0.000 1.243 193 G CA 0.287 45.435 45.100 0.079 0.000 0.769 193 G HN 0.571 nan 8.290 nan 0.000 0.516 194 L N 1.356 122.630 121.223 0.085 0.000 2.277 194 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 194 L C -0.448 176.461 176.870 0.065 0.000 1.028 194 L CA -0.724 54.166 54.840 0.085 0.000 0.835 194 L CB 1.232 43.361 42.059 0.116 0.000 1.215 194 L HN 0.174 nan 8.230 nan 0.000 0.425 195 L N 6.480 127.736 121.223 0.055 0.000 2.288 195 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 195 L C -0.185 176.704 176.870 0.032 0.000 1.072 195 L CA 0.447 55.310 54.840 0.038 0.000 0.862 195 L CB 0.393 42.475 42.059 0.039 0.000 1.245 195 L HN 0.485 nan 8.230 nan 0.000 0.432 196 L N 2.200 123.436 121.223 0.023 0.000 2.400 196 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 196 L C -0.115 176.769 176.870 0.024 0.000 1.061 196 L CA -0.923 53.927 54.840 0.016 0.000 0.799 196 L CB 1.787 43.844 42.059 -0.004 0.000 1.240 196 L HN 0.085 nan 8.230 nan 0.000 0.461 197 V N -0.045 119.886 119.914 0.028 0.000 2.495 197 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 197 V C -1.061 175.077 176.094 0.073 0.000 1.031 197 V CA -0.425 61.889 62.300 0.024 0.000 0.871 197 V CB 1.524 33.350 31.823 0.005 0.000 0.988 197 V HN 0.870 nan 8.190 nan 0.000 0.432 198 H N 2.519 121.586 119.070 -0.006 0.000 2.786 198 H HA 0.440 4.996 4.556 -0.000 0.000 0.284 198 H C -0.303 175.058 175.328 0.054 0.000 1.104 198 H CA -0.742 55.313 56.048 0.012 0.000 1.339 198 H CB 0.705 30.460 29.762 -0.011 0.000 1.427 198 H HN 0.535 nan 8.280 nan 0.000 0.497 199 D N 4.664 125.104 120.400 0.066 0.000 2.368 199 D HA -0.060 4.580 4.640 -0.000 0.000 0.268 199 D C 0.087 176.524 176.300 0.229 0.000 1.298 199 D CA 0.238 54.332 54.000 0.156 0.000 0.938 199 D CB 0.663 41.699 40.800 0.393 0.000 1.101 199 D HN 0.780 nan 8.370 nan 0.000 0.509 200 T N 1.895 116.528 114.554 0.131 0.000 3.462 200 T HA 0.044 4.394 4.350 -0.000 0.000 0.257 200 T C 1.431 176.308 174.700 0.295 0.000 1.015 200 T CA -0.298 61.937 62.100 0.225 0.000 1.135 200 T CB -0.394 68.644 68.868 0.283 0.000 1.061 200 T HN 0.425 nan 8.240 nan 0.000 0.772 201 H N 1.931 121.008 119.070 0.011 0.000 2.472 201 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 201 H C 1.090 176.411 175.328 -0.012 0.000 1.120 201 H CA 0.772 56.734 56.048 -0.145 0.000 1.250 201 H CB 0.219 29.785 29.762 -0.328 0.000 1.366 201 H HN 0.782 nan 8.280 nan 0.000 0.524 202 A N 0.657 123.614 122.820 0.228 0.000 2.446 202 A HA 0.236 4.556 4.320 -0.000 0.000 0.282 202 A C -1.447 176.408 177.584 0.452 0.000 1.102 202 A CA -0.612 51.580 52.037 0.259 0.000 0.737 202 A CB 0.651 19.741 19.000 0.151 0.000 1.212 202 A HN 0.323 nan 8.150 nan 0.000 0.434 203 H N 2.419 121.684 119.070 0.325 0.000 2.746 203 H HA 0.713 5.269 4.556 -0.000 0.000 0.269 203 H C 0.359 175.743 175.328 0.094 0.000 1.248 203 H CA 0.591 56.815 56.048 0.294 0.000 1.258 203 H CB 0.619 30.659 29.762 0.462 0.000 1.441 203 H HN 0.885 nan 8.280 nan 0.000 0.508 204 A N 2.712 125.455 122.820 -0.128 0.000 2.665 204 A HA 0.078 4.398 4.320 -0.000 0.000 0.166 204 A C 0.943 178.464 177.584 -0.105 0.000 1.431 204 A CA 0.312 52.097 52.037 -0.421 0.000 1.883 204 A CB -0.480 18.025 19.000 -0.826 0.000 1.829 204 A HN 0.612 nan 8.150 nan 0.000 0.825 205 T N -2.078 112.553 114.554 0.128 0.000 2.914 205 T HA 0.607 4.957 4.350 -0.000 0.000 0.313 205 T C 1.358 176.176 174.700 0.196 0.000 1.137 205 T CA 0.748 62.975 62.100 0.211 0.000 0.946 205 T CB 0.695 69.738 68.868 0.291 0.000 1.558 205 T HN 1.354 nan 8.240 nan 0.000 0.565 206 A N -0.063 122.839 122.820 0.138 0.000 2.119 206 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 206 A C 2.438 180.075 177.584 0.089 0.000 1.152 206 A CA 1.602 53.698 52.037 0.098 0.000 0.708 206 A CB -1.526 17.510 19.000 0.061 0.000 0.805 206 A HN 1.769 nan 8.150 nan 0.000 0.460 207 V N -2.822 117.150 119.914 0.096 0.000 1.061 207 V HA -0.450 3.670 4.120 -0.000 0.000 0.116 207 V C 1.934 178.039 176.094 0.019 0.000 1.963 207 V CA 2.821 65.148 62.300 0.046 0.000 3.070 207 V CB -2.160 29.679 31.823 0.028 0.000 0.949 207 V HN 0.608 nan 8.190 nan 0.000 0.751 208 V N 1.289 121.204 119.914 0.002 0.000 2.469 208 V HA -0.127 3.993 4.120 -0.000 0.000 0.251 208 V C 3.033 179.127 176.094 -0.001 0.000 1.064 208 V CA 3.339 65.624 62.300 -0.024 0.000 1.066 208 V CB -0.922 30.863 31.823 -0.062 0.000 0.667 208 V HN 1.218 nan 8.190 nan 0.000 0.461 209 A N -0.263 122.574 122.820 0.028 0.000 1.917 209 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 209 A C 2.369 180.011 177.584 0.096 0.000 1.182 209 A CA 2.980 55.053 52.037 0.061 0.000 0.633 209 A CB -1.137 17.938 19.000 0.126 0.000 0.819 209 A HN 0.633 nan 8.150 nan 0.000 0.448 210 T N -0.016 114.616 114.554 0.129 0.000 2.732 210 T HA 0.113 4.463 4.350 -0.000 0.000 0.261 210 T C 2.246 177.031 174.700 0.142 0.000 1.040 210 T CA 1.480 63.686 62.100 0.176 0.000 1.145 210 T CB -0.822 68.161 68.868 0.192 0.000 0.866 210 T HN 0.640 nan 8.240 nan 0.000 0.427 211 A N 2.075 124.941 122.820 0.078 0.000 1.903 211 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 211 A C 2.675 180.274 177.584 0.025 0.000 1.191 211 A CA 2.411 54.470 52.037 0.037 0.000 0.638 211 A CB -1.378 17.620 19.000 -0.003 0.000 0.823 211 A HN 0.601 nan 8.150 nan 0.000 0.451 212 A N -0.603 122.220 122.820 0.005 0.000 1.841 212 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 212 A C 2.483 180.071 177.584 0.007 0.000 1.195 212 A CA 2.779 54.812 52.037 -0.007 0.000 0.611 212 A CB -1.611 17.367 19.000 -0.037 0.000 0.835 212 A HN 0.914 nan 8.150 nan 0.000 0.443 213 T N -1.496 113.030 114.554 -0.046 0.000 2.778 213 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 213 T C 1.921 176.701 174.700 0.132 0.000 1.050 213 T CA 1.560 63.644 62.100 -0.028 0.000 1.137 213 T CB -0.536 68.110 68.868 -0.370 0.000 0.860 213 T HN 0.508 nan 8.240 nan 0.000 0.468 214 R N 1.672 122.287 120.500 0.192 0.000 2.139 214 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 214 R C 2.547 178.899 176.300 0.087 0.000 1.145 214 R CA 1.554 57.768 56.100 0.191 0.000 0.976 214 R CB -0.849 29.495 30.300 0.074 0.000 0.866 214 R HN 0.547 nan 8.270 nan 0.000 0.449 215 A N 1.267 124.136 122.820 0.081 0.000 2.125 215 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 215 A C 1.973 179.673 177.584 0.195 0.000 1.156 215 A CA 1.235 53.328 52.037 0.093 0.000 0.671 215 A CB -0.546 18.516 19.000 0.105 0.000 0.794 215 A HN 0.574 nan 8.150 nan 0.000 0.459 216 I N -2.169 118.517 120.570 0.193 0.000 2.614 216 I HA -0.130 4.040 4.170 -0.000 0.000 0.258 216 I C 1.900 178.095 176.117 0.130 0.000 1.189 216 I CA 1.263 62.666 61.300 0.172 0.000 1.462 216 I CB -0.518 37.437 38.000 -0.076 0.000 1.092 216 I HN 0.227 nan 8.210 nan 0.000 0.442 217 L N 0.158 121.442 121.223 0.102 0.000 1.989 217 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 217 L C 2.505 179.415 176.870 0.066 0.000 1.071 217 L CA 2.141 57.027 54.840 0.076 0.000 0.749 217 L CB -0.283 41.809 42.059 0.055 0.000 0.890 217 L HN 0.239 nan 8.230 nan 0.000 0.431 218 M N -0.935 118.691 119.600 0.044 0.000 2.082 218 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 218 M C 2.161 178.477 176.300 0.026 0.000 1.069 218 M CA 1.734 57.038 55.300 0.005 0.000 1.102 218 M CB -1.237 31.333 32.600 -0.050 0.000 1.336 218 M HN 0.287 nan 8.290 nan 0.000 0.404 219 H N 0.696 119.782 119.070 0.026 0.000 2.296 219 H HA -0.210 4.346 4.556 -0.000 0.000 0.291 219 H C 1.760 177.111 175.328 0.037 0.000 1.074 219 H CA 2.237 58.303 56.048 0.029 0.000 1.176 219 H CB -0.865 28.898 29.762 0.002 0.000 1.357 219 H HN 0.390 nan 8.280 nan 0.000 0.520 220 D N 0.637 121.132 120.400 0.158 0.000 2.203 220 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 220 D C 2.517 178.868 176.300 0.086 0.000 0.997 220 D CA 0.664 54.718 54.000 0.089 0.000 0.863 220 D CB -0.423 40.405 40.800 0.047 0.000 0.928 220 D HN 0.318 nan 8.370 nan 0.000 0.458 221 L N -0.100 121.172 121.223 0.081 0.000 2.023 221 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 221 L C 2.386 179.309 176.870 0.089 0.000 1.073 221 L CA 0.759 55.638 54.840 0.064 0.000 0.745 221 L CB -0.176 41.906 42.059 0.039 0.000 0.900 221 L HN 0.001 nan 8.230 nan 0.000 0.435 222 L N -1.766 119.531 121.223 0.124 0.000 2.509 222 L HA -0.001 4.339 4.340 -0.000 0.000 0.222 222 L C 2.196 179.304 176.870 0.396 0.000 1.123 222 L CA 0.243 55.211 54.840 0.212 0.000 0.856 222 L CB -0.632 41.530 42.059 0.173 0.000 0.985 222 L HN 0.220 nan 8.230 nan 0.000 0.456 223 T N -1.283 113.438 114.554 0.278 0.000 2.706 223 T HA -0.102 4.248 4.350 -0.000 0.000 0.255 223 T C 1.424 176.247 174.700 0.204 0.000 1.048 223 T CA 1.232 63.499 62.100 0.279 0.000 1.153 223 T CB 0.021 68.990 68.868 0.169 0.000 0.865 223 T HN 0.110 nan 8.240 nan 0.000 0.414 224 S N -0.100 115.675 115.700 0.126 0.000 2.438 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.227 224 S C 1.137 175.771 174.600 0.058 0.000 1.265 224 S CA 0.439 58.686 58.200 0.079 0.000 1.265 224 S CB -1.144 62.092 63.200 0.060 0.000 0.987 224 S HN 0.594 nan 8.310 nan 0.000 0.502 225 A N 1.592 124.450 122.820 0.063 0.000 1.692 225 A HA -0.235 4.085 4.320 -0.000 0.000 0.227 225 A C 0.529 178.134 177.584 0.035 0.000 0.391 225 A CA 1.690 53.751 52.037 0.040 0.000 1.099 225 A CB -1.582 17.430 19.000 0.020 0.000 1.456 225 A HN 0.623 nan 8.150 nan 0.000 0.714 226 N N -1.523 117.198 118.700 0.035 0.000 2.308 226 N HA 0.525 5.265 4.740 -0.000 0.000 0.283 226 N C -0.671 174.861 175.510 0.036 0.000 1.105 226 N CA 0.230 53.299 53.050 0.032 0.000 0.840 226 N CB 1.942 40.443 38.487 0.023 0.000 1.633 226 N HN 1.069 nan 8.380 nan 0.000 0.476 227 A N 1.725 124.568 122.820 0.038 0.000 2.541 227 A HA 0.038 4.357 4.320 -0.000 0.000 0.293 227 A C -0.003 177.605 177.584 0.041 0.000 1.307 227 A CA 0.210 52.272 52.037 0.042 0.000 0.978 227 A CB -0.663 18.367 19.000 0.050 0.000 1.111 227 A HN 0.537 nan 8.150 nan 0.000 0.535 228 D N 3.036 123.458 120.400 0.036 0.000 2.342 228 D HA 0.284 4.924 4.640 -0.000 0.000 0.260 228 D C 0.749 177.074 176.300 0.041 0.000 1.278 228 D CA 0.949 54.969 54.000 0.034 0.000 0.910 228 D CB 0.064 40.880 40.800 0.027 0.000 1.079 228 D HN 0.674 nan 8.370 nan 0.000 0.496 229 D N 2.440 122.867 120.400 0.045 0.000 4.331 229 D HA -0.358 4.282 4.640 -0.000 0.000 0.234 229 D C 1.469 177.816 176.300 0.079 0.000 1.221 229 D CA 2.601 56.634 54.000 0.055 0.000 2.279 229 D CB -1.258 39.569 40.800 0.044 0.000 1.210 229 D HN 0.659 nan 8.370 nan 0.000 0.417 230 G N -0.398 108.451 108.800 0.081 0.000 2.774 230 G HA2 -0.549 3.411 3.960 -0.000 0.000 0.342 230 G HA3 -0.549 3.411 3.960 -0.000 0.000 0.342 230 G C 0.864 175.849 174.900 0.141 0.000 1.185 230 G CA 1.773 46.939 45.100 0.110 0.000 0.956 230 G HN 0.636 nan 8.290 nan 0.000 0.561 231 H N 0.983 120.104 119.070 0.086 0.000 2.426 231 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 231 H C 2.641 178.015 175.328 0.077 0.000 1.107 231 H CA 2.405 58.509 56.048 0.092 0.000 1.298 231 H CB -0.092 29.712 29.762 0.069 0.000 1.377 231 H HN 0.505 nan 8.280 nan 0.000 0.519 232 Q N 0.220 120.074 119.800 0.091 0.000 2.173 232 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 232 Q C 2.162 178.157 176.000 -0.008 0.000 0.989 232 Q CA 1.879 57.709 55.803 0.045 0.000 0.872 232 Q CB -0.281 28.489 28.738 0.054 0.000 0.909 232 Q HN 0.590 nan 8.270 nan 0.000 0.420 233 A N 0.406 123.220 122.820 -0.009 0.000 1.887 233 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 233 A C 2.131 179.677 177.584 -0.062 0.000 1.198 233 A CA 0.663 52.686 52.037 -0.023 0.000 0.628 233 A CB -0.312 18.704 19.000 0.026 0.000 0.847 233 A HN 0.361 nan 8.150 nan 0.000 0.449 234 R N 0.841 121.317 120.500 -0.040 0.000 2.139 234 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 234 R C 2.528 178.688 176.300 -0.234 0.000 1.145 234 R CA 1.659 57.753 56.100 -0.010 0.000 0.976 234 R CB -0.414 29.980 30.300 0.157 0.000 0.866 234 R HN 0.738 nan 8.270 nan 0.000 0.449 235 S N 0.773 116.163 115.700 -0.516 0.000 2.343 235 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 235 S C 2.267 176.788 174.600 -0.132 0.000 1.033 235 S CA 1.007 58.980 58.200 -0.378 0.000 1.014 235 S CB -0.513 62.563 63.200 -0.207 0.000 0.915 235 S HN 0.373 nan 8.310 nan 0.000 0.435 236 A N 1.248 123.998 122.820 -0.116 0.000 1.858 236 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 236 A C 2.584 180.071 177.584 -0.161 0.000 1.190 236 A CA 1.594 53.570 52.037 -0.100 0.000 0.617 236 A CB -1.721 17.227 19.000 -0.086 0.000 0.827 236 A HN 0.729 nan 8.150 nan 0.000 0.443 237 C N -2.244 116.901 119.300 -0.258 0.000 2.382 237 C HA -0.172 4.288 4.460 -0.000 0.000 0.274 237 C C 0.738 175.253 174.990 -0.792 0.000 1.180 237 C CA 0.616 59.309 59.018 -0.542 0.000 1.799 237 C CB -1.643 25.658 27.740 -0.731 0.000 2.094 237 C HN 0.551 nan 8.230 nan 0.000 0.468 238 Y N 0.015 120.270 120.300 -0.075 0.000 2.328 238 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 238 Y C 0.967 176.852 175.900 -0.025 0.000 0.966 238 Y CA -0.405 57.661 58.100 -0.057 0.000 1.136 238 Y CB 0.112 38.532 38.460 -0.067 0.000 1.170 238 Y HN 0.218 nan 8.280 nan 0.000 0.470 239 G N 5.560 114.410 108.800 0.082 0.000 2.411 239 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.256 239 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.256 239 G C -2.494 172.456 174.900 0.085 0.000 0.757 239 G CA -0.889 44.253 45.100 0.070 0.000 0.985 239 G HN 0.407 nan 8.290 nan 0.000 0.334 240 P HA 0.272 nan 4.420 nan 0.000 0.271 240 P C 0.001 177.343 177.300 0.071 0.000 1.233 240 P CA 0.047 63.200 63.100 0.088 0.000 0.764 240 P CB 0.980 32.742 31.700 0.103 0.000 0.825 241 A N 5.036 127.895 122.820 0.065 0.000 2.444 241 A HA 0.307 4.627 4.320 -0.000 0.000 0.287 241 A C -0.631 176.958 177.584 0.009 0.000 1.195 241 A CA -0.082 51.967 52.037 0.020 0.000 0.858 241 A CB -1.027 17.991 19.000 0.030 0.000 1.117 241 A HN 0.575 nan 8.150 nan 0.000 0.521 242 F N 5.493 125.308 119.950 -0.225 0.000 2.529 242 F HA 0.437 4.964 4.527 -0.000 0.000 0.320 242 F C 0.419 176.069 175.800 -0.250 0.000 1.118 242 F CA -0.160 57.676 58.000 -0.273 0.000 0.915 242 F CB 1.202 39.935 39.000 -0.446 0.000 1.161 242 F HN 0.978 nan 8.300 nan 0.000 0.445 243 N N 4.954 123.258 118.700 -0.661 0.000 5.411 243 N HA -0.297 4.443 4.740 -0.000 0.000 0.369 243 N C 0.421 175.823 175.510 -0.179 0.000 1.223 243 N CA 0.523 53.352 53.050 -0.369 0.000 2.614 243 N CB -0.445 37.940 38.487 -0.170 0.000 0.550 243 N HN 0.888 nan 8.380 nan 0.000 0.736 244 N N 0.900 119.519 118.700 -0.135 0.000 2.320 244 N HA -0.294 4.446 4.740 -0.000 0.000 0.202 244 N C 1.021 176.496 175.510 -0.057 0.000 0.950 244 N CA 2.751 55.751 53.050 -0.084 0.000 0.944 244 N CB -0.614 37.836 38.487 -0.062 0.000 1.044 244 N HN 0.828 nan 8.380 nan 0.000 0.563 245 L N -0.350 120.848 121.223 -0.042 0.000 3.634 245 L HA -0.164 4.176 4.340 -0.000 0.000 0.423 245 L C -0.781 176.114 176.870 0.042 0.000 1.253 245 L CA 1.508 56.344 54.840 -0.006 0.000 0.885 245 L CB -2.428 39.600 42.059 -0.052 0.000 1.789 245 L HN 0.432 nan 8.230 nan 0.000 0.904 246 T N -0.672 113.827 114.554 -0.091 0.000 2.906 246 T HA 0.510 4.860 4.350 -0.000 0.000 0.302 246 T C 0.161 174.716 174.700 -0.242 0.000 1.002 246 T CA -0.627 61.284 62.100 -0.316 0.000 0.988 246 T CB 0.420 69.216 68.868 -0.120 0.000 0.972 246 T HN 0.039 nan 8.240 nan 0.000 0.447 247 F N 1.756 121.627 119.950 -0.133 0.000 2.084 247 F HA -0.022 4.505 4.527 -0.000 0.000 0.121 247 F C 1.005 176.812 175.800 0.013 0.000 1.059 247 F CA 0.002 57.976 58.000 -0.044 0.000 0.676 247 F CB -1.285 37.661 39.000 -0.088 0.000 0.559 247 F HN 0.699 nan 8.300 nan 0.000 0.758 248 A N 1.492 124.364 122.820 0.087 0.000 2.515 248 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 248 A C 0.800 178.197 177.584 -0.312 0.000 1.059 248 A CA -0.746 51.261 52.037 -0.050 0.000 0.698 248 A CB 0.434 19.425 19.000 -0.014 0.000 1.289 248 A HN 1.069 nan 8.150 nan 0.000 0.404 249 C N 1.224 120.197 119.300 -0.545 0.000 2.170 249 C HA -0.383 4.077 4.460 -0.000 0.000 0.240 249 C C 2.049 176.902 174.990 -0.228 0.000 1.059 249 C CA 2.620 61.260 59.018 -0.630 0.000 1.810 249 C CB -1.732 25.918 27.740 -0.150 0.000 1.640 249 C HN 2.203 nan 8.230 nan 0.000 0.374 250 H N 1.578 120.618 119.070 -0.050 0.000 5.313 250 H HA -0.298 4.258 4.556 -0.000 0.000 0.082 250 H C 1.291 176.551 175.328 -0.114 0.000 0.544 250 H CA 2.846 58.896 56.048 0.004 0.000 1.119 250 H CB -1.500 28.311 29.762 0.083 0.000 0.611 250 H HN 1.304 nan 8.280 nan 0.000 0.638 251 S N -2.249 113.393 115.700 -0.096 0.000 4.138 251 S HA -0.332 4.138 4.470 -0.000 0.000 0.574 251 S C 1.649 176.079 174.600 -0.284 0.000 1.895 251 S CA 3.951 62.071 58.200 -0.134 0.000 4.239 251 S CB -1.850 61.329 63.200 -0.035 0.000 0.264 251 S HN 1.992 nan 8.310 nan 0.000 0.489 252 T N -0.821 113.600 114.554 -0.221 0.000 13.950 252 T HA -0.443 3.907 4.350 -0.000 0.000 0.419 252 T C 1.519 176.090 174.700 -0.215 0.000 1.441 252 T CA 2.615 64.564 62.100 -0.252 0.000 2.339 252 T CB -2.138 66.501 68.868 -0.381 0.000 2.770 252 T HN 1.731 nan 8.240 nan 0.000 0.374 253 C N 3.497 122.630 119.300 -0.278 0.000 2.436 253 C HA 0.356 4.816 4.460 -0.000 0.000 0.277 253 C C 3.547 178.411 174.990 -0.210 0.000 1.241 253 C CA 2.507 61.401 59.018 -0.207 0.000 1.721 253 C CB -1.974 25.653 27.740 -0.187 0.000 2.043 253 C HN 1.101 nan 8.230 nan 0.000 0.472 254 A N -0.145 122.485 122.820 -0.317 0.000 2.019 254 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 254 A C 2.271 179.692 177.584 -0.273 0.000 1.164 254 A CA 2.104 53.929 52.037 -0.353 0.000 0.644 254 A CB -0.761 17.826 19.000 -0.689 0.000 0.805 254 A HN 0.670 nan 8.150 nan 0.000 0.449 255 S N -0.080 115.500 115.700 -0.200 0.000 2.419 255 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 255 S C 1.138 175.734 174.600 -0.006 0.000 1.016 255 S CA 1.709 59.856 58.200 -0.088 0.000 0.974 255 S CB -0.255 62.925 63.200 -0.033 0.000 0.786 255 S HN 0.762 nan 8.310 nan 0.000 0.492 256 D N 0.117 120.507 120.400 -0.017 0.000 3.032 256 D HA 0.207 4.847 4.640 -0.000 0.000 0.280 256 D C 1.750 178.093 176.300 0.072 0.000 1.381 256 D CA 0.193 54.259 54.000 0.111 0.000 1.068 256 D CB -0.321 40.544 40.800 0.109 0.000 1.148 256 D HN 0.052 nan 8.370 nan 0.000 0.401 257 M N 1.603 121.203 119.600 -0.000 0.000 2.399 257 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 257 M C 1.942 178.195 176.300 -0.078 0.000 1.067 257 M CA 2.246 57.533 55.300 -0.022 0.000 1.084 257 M CB -0.511 32.068 32.600 -0.036 0.000 1.252 257 M HN 0.074 nan 8.290 nan 0.000 0.454 258 A N -1.404 121.335 122.820 -0.134 0.000 1.933 258 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 258 A C 2.181 179.625 177.584 -0.235 0.000 1.175 258 A CA 2.126 54.069 52.037 -0.158 0.000 0.628 258 A CB -1.304 17.600 19.000 -0.159 0.000 0.814 258 A HN 0.832 nan 8.150 nan 0.000 0.444 259 H N -0.506 118.263 119.070 -0.502 0.000 2.270 259 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 259 H C 1.753 176.562 175.328 -0.866 0.000 1.077 259 H CA 1.993 57.572 56.048 -0.783 0.000 1.294 259 H CB -0.697 28.388 29.762 -1.129 0.000 1.371 259 H HN 0.501 nan 8.280 nan 0.000 0.491 260 F N 0.668 120.650 119.950 0.053 0.000 2.128 260 F HA -0.043 4.484 4.527 -0.000 0.000 0.295 260 F C 2.087 177.875 175.800 -0.020 0.000 1.100 260 F CA 1.091 59.080 58.000 -0.019 0.000 1.260 260 F CB -0.369 38.588 39.000 -0.073 0.000 1.009 260 F HN 0.148 nan 8.300 nan 0.000 0.476 261 D N -0.694 119.729 120.400 0.038 0.000 2.371 261 D HA -0.100 4.540 4.640 -0.000 0.000 0.234 261 D C 1.838 178.095 176.300 -0.070 0.000 1.049 261 D CA 0.271 54.266 54.000 -0.007 0.000 0.907 261 D CB -0.332 40.453 40.800 -0.025 0.000 0.891 261 D HN 0.261 nan 8.370 nan 0.000 0.531 262 C N -0.391 118.864 119.300 -0.075 0.000 2.429 262 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 262 C C 2.251 177.208 174.990 -0.054 0.000 1.262 262 C CA 1.373 60.340 59.018 -0.085 0.000 1.733 262 C CB -0.894 26.774 27.740 -0.120 0.000 2.010 262 C HN 0.519 nan 8.230 nan 0.000 0.483 263 G N -2.915 105.875 108.800 -0.017 0.000 2.613 263 G HA2 0.178 4.138 3.960 -0.000 0.000 0.218 263 G HA3 0.178 4.138 3.960 -0.000 0.000 0.218 263 G C 0.864 175.806 174.900 0.071 0.000 1.508 263 G CA 0.951 46.070 45.100 0.033 0.000 0.788 263 G HN 0.551 nan 8.290 nan 0.000 0.603 264 Q N -0.555 119.301 119.800 0.094 0.000 1.901 264 Q HA -0.371 3.969 4.340 -0.000 0.000 0.222 264 Q C 1.996 178.063 176.000 0.111 0.000 2.805 264 Q CA 2.630 58.501 55.803 0.113 0.000 0.387 264 Q CB -1.028 27.780 28.738 0.117 0.000 0.556 264 Q HN 0.495 nan 8.270 nan 0.000 0.493 265 I N -0.896 119.757 120.570 0.138 0.000 3.062 265 I HA -0.179 3.991 4.170 -0.000 0.000 0.217 265 I C 2.236 178.440 176.117 0.145 0.000 1.045 265 I CA 0.967 62.358 61.300 0.151 0.000 1.415 265 I CB -0.538 37.590 38.000 0.214 0.000 1.269 265 I HN 0.222 nan 8.210 nan 0.000 0.414 266 V N 1.073 121.106 119.914 0.198 0.000 2.469 266 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 266 V C 2.060 178.237 176.094 0.139 0.000 1.064 266 V CA 1.818 64.216 62.300 0.163 0.000 1.066 266 V CB -1.540 30.420 31.823 0.228 0.000 0.667 266 V HN 0.928 nan 8.190 nan 0.000 0.461 267 G N 0.132 109.015 108.800 0.138 0.000 2.480 267 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.246 267 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.246 267 G C 0.156 175.123 174.900 0.112 0.000 1.073 267 G CA 0.819 45.987 45.100 0.113 0.000 0.643 267 G HN 0.502 nan 8.290 nan 0.000 0.525 268 L N 0.540 121.836 121.223 0.123 0.000 2.334 268 L HA 0.750 5.090 4.340 -0.000 0.000 0.276 268 L C -0.862 176.093 176.870 0.141 0.000 1.014 268 L CA -0.927 53.987 54.840 0.122 0.000 0.815 268 L CB 2.059 44.183 42.059 0.108 0.000 1.268 268 L HN 0.100 nan 8.230 nan 0.000 0.428 269 D N 2.735 123.219 120.400 0.140 0.000 2.788 269 D HA 0.611 5.251 4.640 -0.000 0.000 0.247 269 D C -1.450 174.933 176.300 0.139 0.000 1.236 269 D CA -0.204 53.903 54.000 0.178 0.000 0.898 269 D CB 1.968 42.885 40.800 0.196 0.000 1.401 269 D HN 0.181 nan 8.370 nan 0.000 0.549 270 L N 2.744 124.063 121.223 0.160 0.000 2.341 270 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 270 L C -0.778 176.129 176.870 0.062 0.000 1.009 270 L CA -0.664 54.226 54.840 0.083 0.000 0.819 270 L CB 2.272 44.379 42.059 0.081 0.000 1.323 270 L HN 0.438 nan 8.230 nan 0.000 0.425 271 H N 0.259 119.245 119.070 -0.139 0.000 2.589 271 H HA 0.506 5.062 4.556 -0.000 0.000 0.351 271 H C 0.095 175.433 175.328 0.015 0.000 1.074 271 H CA -0.544 55.456 56.048 -0.080 0.000 1.203 271 H CB 1.689 31.342 29.762 -0.183 0.000 1.558 271 H HN 0.313 nan 8.280 nan 0.000 0.522 272 V N 0.410 120.388 119.914 0.107 0.000 3.528 272 V HA 0.361 4.481 4.120 -0.000 0.000 0.294 272 V C 0.192 176.380 176.094 0.157 0.000 1.404 272 V CA -0.138 62.245 62.300 0.138 0.000 1.065 272 V CB 0.310 32.170 31.823 0.061 0.000 0.904 272 V HN 0.482 nan 8.190 nan 0.000 0.435 273 E N 3.039 123.335 120.200 0.159 0.000 2.283 273 E HA 0.408 4.758 4.350 -0.000 0.000 0.278 273 E C -2.721 173.801 176.600 -0.131 0.000 1.027 273 E CA -2.494 53.934 56.400 0.047 0.000 0.843 273 E CB 0.755 30.439 29.700 -0.027 0.000 1.062 273 E HN 0.226 nan 8.360 nan 0.000 0.401 274 P HA -0.106 nan 4.420 nan 0.000 0.254 274 P C -0.320 176.435 177.300 -0.908 0.000 1.186 274 P CA 0.649 62.901 63.100 -1.413 0.000 0.868 274 P CB 0.344 31.515 31.700 -0.882 0.000 0.856 275 S N 1.949 117.110 115.700 -0.899 0.000 6.019 275 S HA 0.029 4.499 4.470 -0.000 0.000 0.113 275 S C -0.020 174.617 174.600 0.061 0.000 1.136 275 S CA -0.438 57.618 58.200 -0.239 0.000 1.404 275 S CB -0.534 62.594 63.200 -0.120 0.000 2.048 275 S HN 0.262 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.453 120.400 0.088 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.084 54.000 0.139 0.000 0.868 276 D CB 0.000 40.839 40.800 0.066 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683