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_G 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 32.364 32.600 -0.394 0.000 1.302 2 P HA 0.296 nan 4.420 nan 0.000 0.293 2 P C -0.641 176.403 177.300 -0.427 0.000 1.300 2 P CA -0.600 62.406 63.100 -0.157 0.000 0.792 2 P CB 1.197 32.802 31.700 -0.158 0.000 0.925 3 L N 5.474 126.557 121.223 -0.232 0.000 2.540 3 L HA 0.052 4.392 4.340 -0.000 0.000 0.276 3 L C -0.068 176.550 176.870 -0.420 0.000 1.212 3 L CA 0.800 55.453 54.840 -0.313 0.000 0.893 3 L CB -0.775 41.207 42.059 -0.128 0.000 1.138 3 L HN 0.470 nan 8.230 nan 0.000 0.491 4 H N 4.281 123.219 119.070 -0.221 0.000 2.928 4 H HA 0.535 5.091 4.556 -0.000 0.000 0.371 4 H C -0.258 174.964 175.328 -0.176 0.000 1.186 4 H CA -1.169 54.796 56.048 -0.139 0.000 1.134 4 H CB 1.196 30.913 29.762 -0.075 0.000 1.824 4 H HN 0.576 nan 8.280 nan 0.000 0.554 5 M N 1.922 121.541 119.600 0.032 0.000 2.516 5 M HA -0.246 4.234 4.480 -0.000 0.000 0.183 5 M C -0.132 176.132 176.300 -0.059 0.000 0.928 5 M CA -0.006 55.282 55.300 -0.021 0.000 0.573 5 M CB -1.221 31.363 32.600 -0.027 0.000 1.126 5 M HN 0.552 nan 8.290 nan 0.000 0.859 6 I N 1.334 121.877 120.570 -0.045 0.000 2.099 6 I HA -0.183 3.987 4.170 -0.000 0.000 0.239 6 I C -0.332 175.710 176.117 -0.125 0.000 1.066 6 I CA 2.080 63.334 61.300 -0.076 0.000 1.324 6 I CB -1.400 36.581 38.000 -0.031 0.000 1.037 6 I HN 0.342 nan 8.210 nan 0.000 0.401 7 P HA -0.188 nan 4.420 nan 0.000 0.218 7 P C 1.441 178.519 177.300 -0.370 0.000 1.146 7 P CA 1.432 64.389 63.100 -0.239 0.000 0.813 7 P CB -0.042 31.558 31.700 -0.168 0.000 0.778 8 Q N -0.912 118.796 119.800 -0.155 0.000 2.033 8 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 8 Q C 2.182 178.175 176.000 -0.012 0.000 0.970 8 Q CA 1.083 56.879 55.803 -0.012 0.000 0.828 8 Q CB -1.475 27.294 28.738 0.052 0.000 0.895 8 Q HN 0.052 nan 8.270 nan 0.000 0.440 9 V N 1.215 121.078 119.914 -0.084 0.000 2.594 9 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 9 V C 2.140 178.159 176.094 -0.125 0.000 1.069 9 V CA 1.611 63.847 62.300 -0.106 0.000 1.082 9 V CB -1.249 30.456 31.823 -0.197 0.000 0.680 9 V HN 0.404 nan 8.190 nan 0.000 0.469 10 A N -0.847 121.853 122.820 -0.201 0.000 1.902 10 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 10 A C 2.120 179.577 177.584 -0.212 0.000 1.181 10 A CA 1.850 53.695 52.037 -0.319 0.000 0.623 10 A CB -0.767 17.962 19.000 -0.451 0.000 0.818 10 A HN 0.591 nan 8.150 nan 0.000 0.443 11 H N -0.023 118.959 119.070 -0.146 0.000 2.289 11 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 11 H C 2.555 177.817 175.328 -0.111 0.000 1.095 11 H CA 1.646 57.611 56.048 -0.137 0.000 1.256 11 H CB -0.804 28.900 29.762 -0.096 0.000 1.359 11 H HN 0.490 nan 8.280 nan 0.000 0.487 12 A N 0.893 123.757 122.820 0.072 0.000 1.877 12 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 12 A C 2.667 180.262 177.584 0.019 0.000 1.186 12 A CA 1.709 53.767 52.037 0.035 0.000 0.620 12 A CB -0.764 18.257 19.000 0.034 0.000 0.822 12 A HN 0.438 nan 8.150 nan 0.000 0.443 13 M N -0.555 119.040 119.600 -0.008 0.000 2.110 13 M HA -0.189 4.291 4.480 -0.000 0.000 0.257 13 M C 2.079 178.387 176.300 0.013 0.000 1.071 13 M CA 2.479 57.778 55.300 -0.002 0.000 1.096 13 M CB -0.350 32.219 32.600 -0.051 0.000 1.300 13 M HN 0.238 nan 8.290 nan 0.000 0.411 14 V N 0.289 120.200 119.914 -0.006 0.000 2.594 14 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 14 V C 2.400 178.488 176.094 -0.010 0.000 1.069 14 V CA 2.074 64.379 62.300 0.009 0.000 1.082 14 V CB -0.677 31.156 31.823 0.017 0.000 0.680 14 V HN 0.549 nan 8.190 nan 0.000 0.469 15 R N 0.766 121.256 120.500 -0.017 0.000 2.120 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 15 R C 2.100 178.393 176.300 -0.012 0.000 1.123 15 R CA 1.869 57.955 56.100 -0.023 0.000 0.975 15 R CB -0.863 29.425 30.300 -0.019 0.000 0.866 15 R HN 0.496 nan 8.270 nan 0.000 0.446 16 A N 0.115 122.940 122.820 0.009 0.000 1.933 16 A HA -0.020 4.300 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 1.620 53.666 52.037 0.014 0.000 0.628 16 A CB -0.947 18.080 19.000 0.045 0.000 0.814 16 A HN 0.458 nan 8.150 nan 0.000 0.444 17 A N -0.057 122.768 122.820 0.007 0.000 1.877 17 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 17 A C 2.480 180.050 177.584 -0.024 0.000 1.186 17 A CA 2.067 54.104 52.037 0.001 0.000 0.620 17 A CB -0.992 18.020 19.000 0.020 0.000 0.822 17 A HN 1.076 nan 8.150 nan 0.000 0.443 18 A N -0.778 122.023 122.820 -0.032 0.000 2.015 18 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 18 A C 1.844 179.391 177.584 -0.062 0.000 1.163 18 A CA 1.525 53.531 52.037 -0.052 0.000 0.646 18 A CB -0.511 18.455 19.000 -0.056 0.000 0.806 18 A HN 1.156 nan 8.150 nan 0.000 0.448 19 A N -1.566 121.216 122.820 -0.064 0.000 2.842 19 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 19 A C 1.658 179.180 177.584 -0.103 0.000 1.293 19 A CA 0.830 52.815 52.037 -0.087 0.000 0.959 19 A CB -1.173 17.764 19.000 -0.104 0.000 1.119 19 A HN 1.699 nan 8.150 nan 0.000 0.564 20 G N 0.546 109.304 108.800 -0.069 0.000 3.246 20 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.227 20 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.227 20 G C 0.745 175.616 174.900 -0.047 0.000 1.291 20 G CA 0.481 45.547 45.100 -0.056 0.000 0.900 20 G HN 0.533 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 0.331 4.671 4.340 -0.000 0.000 0.306 21 R C -0.373 175.940 176.300 0.020 0.000 1.271 21 R CA 0.078 56.161 56.100 -0.027 0.000 1.022 21 R CB -0.212 30.048 30.300 -0.066 0.000 1.054 21 R HN 0.504 nan 8.270 nan 0.000 0.500 22 L N 2.189 123.430 121.223 0.031 0.000 2.372 22 L HA 0.253 4.593 4.340 -0.000 0.000 0.274 22 L C 0.110 177.020 176.870 0.066 0.000 0.988 22 L CA -0.265 54.607 54.840 0.054 0.000 0.833 22 L CB 1.949 44.034 42.059 0.043 0.000 1.236 22 L HN 0.455 nan 8.230 nan 0.000 0.410 23 T N 2.680 117.294 114.554 0.100 0.000 3.416 23 T HA 0.122 4.472 4.350 -0.000 0.000 0.247 23 T C 0.380 175.150 174.700 0.117 0.000 0.973 23 T CA -0.194 61.979 62.100 0.122 0.000 1.166 23 T CB -0.548 68.423 68.868 0.172 0.000 1.040 23 T HN 0.421 nan 8.240 nan 0.000 0.746 24 L N 4.262 125.516 121.223 0.051 0.000 2.583 24 L HA 0.358 4.698 4.340 -0.000 0.000 0.239 24 L C -0.566 176.270 176.870 -0.056 0.000 1.347 24 L CA -0.798 54.055 54.840 0.022 0.000 1.246 24 L CB -1.004 41.053 42.059 -0.002 0.000 1.496 24 L HN 0.702 nan 8.230 nan 0.000 0.413 25 Y N 0.730 120.932 120.300 -0.163 0.000 2.434 25 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 25 Y C 0.811 176.427 175.900 -0.473 0.000 0.965 25 Y CA -0.387 57.438 58.100 -0.459 0.000 1.205 25 Y CB 0.887 38.787 38.460 -0.933 0.000 1.121 25 Y HN 0.309 nan 8.280 nan 0.000 0.507 26 T N 5.280 119.788 114.554 -0.077 0.000 2.874 26 T HA 0.147 4.497 4.350 -0.000 0.000 0.281 26 T C 1.326 176.186 174.700 0.266 0.000 0.994 26 T CA -0.828 61.355 62.100 0.138 0.000 1.015 26 T CB 0.581 69.482 68.868 0.056 0.000 1.028 26 T HN 0.871 nan 8.240 nan 0.000 0.523 27 R N 1.889 122.639 120.500 0.417 0.000 2.271 27 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 27 R C 1.977 178.569 176.300 0.487 0.000 1.112 27 R CA 3.102 59.488 56.100 0.478 0.000 0.886 27 R CB -2.516 27.997 30.300 0.354 0.000 0.934 27 R HN 0.776 nan 8.270 nan 0.000 0.420 28 T N -2.734 112.028 114.554 0.347 0.000 3.044 28 T HA 0.132 4.482 4.350 -0.000 0.000 0.255 28 T C 1.248 176.137 174.700 0.316 0.000 1.073 28 T CA 0.084 62.381 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 0.317 nan 8.240 nan 0.000 0.480 29 R N 1.302 121.854 120.500 0.086 0.000 2.255 29 R HA 0.356 4.696 4.340 -0.000 0.000 0.326 29 R C 0.697 176.491 176.300 -0.842 0.000 0.986 29 R CA -0.091 55.871 56.100 -0.230 0.000 0.847 29 R CB 0.814 31.027 30.300 -0.144 0.000 1.111 29 R HN 0.163 nan 8.270 nan 0.000 0.452 30 T N 1.781 115.664 114.554 -1.118 0.000 2.803 30 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 30 T C 0.195 174.392 174.700 -0.838 0.000 1.052 30 T CA 1.377 62.533 62.100 -1.574 0.000 1.136 30 T CB -0.061 68.426 68.868 -0.635 0.000 0.864 30 T HN 0.469 nan 8.240 nan 0.000 0.467 31 E N 0.007 119.923 120.200 -0.474 0.000 2.293 31 E HA 0.362 4.712 4.350 -0.000 0.000 0.270 31 E C -0.836 175.631 176.600 -0.220 0.000 0.879 31 E CA -0.280 55.952 56.400 -0.280 0.000 0.756 31 E CB 1.480 31.071 29.700 -0.182 0.000 1.208 31 E HN -0.188 nan 8.360 nan 0.000 0.428 32 T N 2.896 117.360 114.554 -0.151 0.000 4.280 32 T HA 0.004 4.354 4.350 -0.000 0.000 0.245 32 T C 1.303 175.927 174.700 -0.126 0.000 1.100 32 T CA 0.745 62.786 62.100 -0.098 0.000 1.137 32 T CB -0.713 68.143 68.868 -0.021 0.000 1.296 32 T HN 0.639 nan 8.240 nan 0.000 0.998 33 T N 0.974 115.445 114.554 -0.138 0.000 2.668 33 T HA -0.107 4.243 4.350 -0.000 0.000 0.262 33 T C 0.980 175.576 174.700 -0.173 0.000 1.045 33 T CA 0.571 62.584 62.100 -0.146 0.000 1.152 33 T CB -0.532 68.264 68.868 -0.121 0.000 0.864 33 T HN 0.645 nan 8.240 nan 0.000 0.419 34 N N 0.180 118.800 118.700 -0.133 0.000 2.467 34 N HA 0.146 4.886 4.740 -0.000 0.000 0.262 34 N C -0.207 175.257 175.510 -0.077 0.000 1.234 34 N CA -0.780 52.200 53.050 -0.116 0.000 0.952 34 N CB 0.008 38.451 38.487 -0.072 0.000 1.158 34 N HN 0.008 nan 8.380 nan 0.000 0.463 35 F N 0.104 119.971 119.950 -0.139 0.000 2.712 35 F HA 0.056 4.583 4.527 0.000 0.000 0.297 35 F C 0.432 176.055 175.800 -0.295 0.000 1.278 35 F CA -0.649 57.245 58.000 -0.177 0.000 1.441 35 F CB -1.582 37.333 39.000 -0.142 0.000 1.063 35 F HN 0.633 nan 8.300 nan 0.000 0.511 36 D N 0.895 121.251 120.400 -0.073 0.000 2.558 36 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 36 D C 0.070 176.182 176.300 -0.314 0.000 1.143 36 D CA -0.259 53.518 54.000 -0.371 0.000 1.010 36 D CB -0.778 39.903 40.800 -0.199 0.000 1.068 36 D HN 0.295 nan 8.370 nan 0.000 0.511 37 H N 0.973 119.887 119.070 -0.261 0.000 2.801 37 H HA -0.074 4.482 4.556 -0.000 0.000 0.226 37 H C 0.125 175.170 175.328 -0.472 0.000 0.679 37 H CA -0.024 55.792 56.048 -0.385 0.000 1.495 37 H CB -1.443 27.954 29.762 -0.608 0.000 1.319 37 H HN 0.331 nan 8.280 nan 0.000 0.428 38 A N 2.576 125.416 122.820 0.033 0.000 2.492 38 A HA 0.133 4.453 4.320 -0.000 0.000 0.236 38 A C 1.398 179.202 177.584 0.367 0.000 1.078 38 A CA 0.472 52.592 52.037 0.138 0.000 0.773 38 A CB 0.108 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 -0.920 119.548 120.200 0.446 0.000 2.367 39 E HA 0.116 4.466 4.350 -0.000 0.000 0.204 39 E C -0.670 176.209 176.600 0.466 0.000 0.840 39 E CA 0.192 56.902 56.400 0.516 0.000 1.051 39 E CB 0.334 30.400 29.700 0.611 0.000 1.051 39 E HN 0.784 nan 8.360 nan 0.000 0.509 40 Y N -0.722 119.688 120.300 0.184 0.000 2.681 40 Y HA 0.598 5.148 4.550 -0.000 0.000 0.347 40 Y C -1.241 174.751 175.900 0.153 0.000 1.029 40 Y CA -1.342 56.832 58.100 0.124 0.000 1.279 40 Y CB 0.757 39.245 38.460 0.046 0.000 1.096 40 Y HN -0.325 nan 8.280 nan 0.000 0.580 41 V N 3.036 123.120 119.914 0.284 0.000 2.304 41 V HA 0.127 4.247 4.120 -0.000 0.000 0.269 41 V C 0.665 176.866 176.094 0.178 0.000 1.036 41 V CA -0.473 61.952 62.300 0.208 0.000 0.840 41 V CB 0.994 32.916 31.823 0.166 0.000 1.036 41 V HN 0.865 nan 8.190 nan 0.000 0.466 42 T N 0.970 115.627 114.554 0.172 0.000 3.333 42 T HA -0.055 4.295 4.350 -0.000 0.000 0.240 42 T C 0.312 175.089 174.700 0.128 0.000 0.961 42 T CA -0.194 61.987 62.100 0.134 0.000 1.215 42 T CB -0.709 68.232 68.868 0.121 0.000 1.031 42 T HN 0.649 nan 8.240 nan 0.000 0.709 43 C N 4.910 124.298 119.300 0.146 0.000 2.400 43 C HA 0.625 5.085 4.460 -0.000 0.000 0.457 43 C C 1.643 176.728 174.990 0.157 0.000 1.020 43 C CA 0.129 59.231 59.018 0.141 0.000 1.258 43 C CB -2.525 25.295 27.740 0.133 0.000 1.532 43 C HN 1.291 nan 8.230 nan 0.000 0.537 44 G N 5.870 114.743 108.800 0.121 0.000 2.352 44 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.283 44 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.283 44 G C 0.864 175.831 174.900 0.110 0.000 0.946 44 G CA 0.736 45.901 45.100 0.109 0.000 1.317 44 G HN 0.972 nan 8.290 nan 0.000 0.478 45 R N -1.831 118.707 120.500 0.063 0.000 3.928 45 R HA -0.253 4.087 4.340 -0.000 0.000 0.417 45 R C 0.710 176.968 176.300 -0.071 0.000 0.647 45 R CA 2.098 58.195 56.100 -0.005 0.000 1.610 45 R CB -1.580 28.693 30.300 -0.044 0.000 2.164 45 R HN 0.692 nan 8.270 nan 0.000 0.406 46 Y N 3.136 123.447 120.300 0.018 0.000 2.683 46 Y HA -0.012 4.538 4.550 -0.000 0.000 0.355 46 Y C 0.708 176.622 175.900 0.023 0.000 1.199 46 Y CA 1.138 59.244 58.100 0.011 0.000 1.654 46 Y CB 0.246 38.711 38.460 0.008 0.000 1.361 46 Y HN 0.048 nan 8.280 nan 0.000 0.493 47 T N 2.534 117.099 114.554 0.018 0.000 3.213 47 T HA 0.116 4.466 4.350 -0.000 0.000 0.235 47 T C 0.393 175.165 174.700 0.119 0.000 0.979 47 T CA -0.395 61.747 62.100 0.071 0.000 1.308 47 T CB -1.029 67.838 68.868 -0.002 0.000 1.040 47 T HN 0.384 nan 8.240 nan 0.000 0.664 48 I N 2.356 123.021 120.570 0.158 0.000 2.752 48 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 48 I C 0.938 177.152 176.117 0.162 0.000 1.197 48 I CA -0.096 61.292 61.300 0.146 0.000 1.432 48 I CB 0.233 38.312 38.000 0.132 0.000 1.359 48 I HN 0.685 nan 8.210 nan 0.000 0.571 49 C N 6.855 126.230 119.300 0.125 0.000 2.386 49 C HA 0.574 5.034 4.460 -0.000 0.000 0.318 49 C C 1.366 176.423 174.990 0.112 0.000 1.128 49 C CA -0.526 58.579 59.018 0.145 0.000 1.438 49 C CB -0.066 27.707 27.740 0.055 0.000 1.987 49 C HN 0.957 nan 8.230 nan 0.000 0.426 50 A N 3.809 126.736 122.820 0.177 0.000 1.972 50 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 50 A C 1.626 179.278 177.584 0.113 0.000 1.169 50 A CA 1.453 53.564 52.037 0.123 0.000 0.635 50 A CB -0.635 18.438 19.000 0.121 0.000 0.810 50 A HN 0.885 nan 8.150 nan 0.000 0.446 51 F N 0.068 120.005 119.950 -0.022 0.000 2.101 51 F HA -0.383 4.144 4.527 -0.000 0.000 0.298 51 F C 2.315 177.863 175.800 -0.420 0.000 1.076 51 F CA 1.857 59.770 58.000 -0.146 0.000 1.248 51 F CB -0.582 38.264 39.000 -0.257 0.000 0.999 51 F HN 0.527 nan 8.300 nan 0.000 0.488 52 C N -2.992 116.026 119.300 -0.470 0.000 3.386 52 C HA 0.582 5.042 4.460 -0.000 0.000 0.279 52 C C 1.505 175.906 174.990 -0.981 0.000 1.508 52 C CA -0.885 57.346 59.018 -1.312 0.000 1.801 52 C CB -0.734 26.302 27.740 -1.174 0.000 2.798 52 C HN 0.577 nan 8.230 nan 0.000 0.605 53 L N 0.775 121.765 121.223 -0.388 0.000 5.465 53 L HA -0.315 4.025 4.340 -0.000 0.000 0.446 53 L C 1.663 178.542 176.870 0.014 0.000 0.961 53 L CA 1.928 56.740 54.840 -0.045 0.000 1.155 53 L CB -2.484 39.639 42.059 0.107 0.000 1.456 53 L HN 0.620 nan 8.230 nan 0.000 0.681 54 T N -1.027 113.437 114.554 -0.150 0.000 4.842 54 T HA 0.316 4.666 4.350 -0.000 0.000 0.411 54 T C 0.565 175.241 174.700 -0.041 0.000 1.089 54 T CA 0.522 62.575 62.100 -0.079 0.000 0.931 54 T CB 0.185 69.001 68.868 -0.086 0.000 1.582 54 T HN 0.506 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 0.661 175.346 174.700 -0.025 0.000 1.093 55 T CA -0.751 61.362 62.100 0.021 0.000 1.002 55 T CB 1.503 70.438 68.868 0.112 0.000 1.127 55 T HN 0.514 nan 8.240 nan 0.000 0.488 56 L N -0.837 120.373 121.223 -0.022 0.000 3.449 56 L HA -0.282 4.058 4.340 -0.000 0.000 0.077 56 L C 1.110 177.904 176.870 -0.128 0.000 4.433 56 L CA 1.940 56.741 54.840 -0.066 0.000 0.491 56 L CB -1.771 40.235 42.059 -0.089 0.000 3.547 56 L HN 1.135 nan 8.230 nan 0.000 0.760 57 A N 0.516 123.248 122.820 -0.146 0.000 2.324 57 A HA 0.705 5.025 4.320 -0.000 0.000 0.330 57 A C -2.335 175.093 177.584 -0.260 0.000 1.165 57 A CA -1.249 50.658 52.037 -0.217 0.000 0.813 57 A CB 0.792 19.710 19.000 -0.136 0.000 1.197 57 A HN 0.159 nan 8.150 nan 0.000 0.484 58 P HA 0.057 nan 4.420 nan 0.000 0.267 58 P C 0.187 177.436 177.300 -0.084 0.000 1.200 58 P CA 0.361 63.274 63.100 -0.310 0.000 0.772 58 P CB 0.228 31.660 31.700 -0.445 0.000 0.855 59 H N 0.790 119.811 119.070 -0.083 0.000 2.353 59 H HA 0.060 4.616 4.556 -0.000 0.000 0.300 59 H C 0.958 176.303 175.328 0.029 0.000 1.090 59 H CA 0.918 56.965 56.048 -0.002 0.000 1.327 59 H CB 0.229 30.046 29.762 0.092 0.000 1.383 59 H HN 0.545 nan 8.280 nan 0.000 0.508 60 A N -0.089 122.841 122.820 0.183 0.000 2.552 60 A HA 0.322 4.642 4.320 -0.000 0.000 0.288 60 A C -0.472 177.159 177.584 0.077 0.000 1.193 60 A CA -0.780 51.321 52.037 0.107 0.000 0.713 60 A CB 0.805 19.873 19.000 0.114 0.000 1.305 60 A HN 0.206 nan 8.150 nan 0.000 0.424 61 N N -0.561 118.175 118.700 0.059 0.000 2.421 61 N HA 0.216 4.956 4.740 -0.000 0.000 0.201 61 N C -0.532 175.030 175.510 0.087 0.000 1.198 61 N CA 0.257 53.345 53.050 0.064 0.000 0.838 61 N CB 0.240 38.751 38.487 0.041 0.000 1.011 61 N HN 0.309 nan 8.380 nan 0.000 0.463 62 V N 0.817 120.794 119.914 0.105 0.000 2.184 62 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 62 V C 0.999 177.176 176.094 0.138 0.000 1.209 62 V CA -0.423 61.937 62.300 0.100 0.000 1.070 62 V CB 0.680 32.549 31.823 0.077 0.000 1.244 62 V HN 0.025 nan 8.190 nan 0.000 0.477 63 K N 1.940 122.433 120.400 0.155 0.000 2.286 63 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 63 K C 2.251 178.933 176.600 0.138 0.000 1.045 63 K CA 1.788 58.205 56.287 0.217 0.000 0.935 63 K CB -0.501 32.137 32.500 0.230 0.000 0.737 63 K HN 0.884 nan 8.250 nan 0.000 0.460 64 T N -0.665 113.934 114.554 0.074 0.000 2.674 64 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 64 T C 1.922 176.627 174.700 0.008 0.000 1.039 64 T CA 1.507 63.621 62.100 0.022 0.000 1.150 64 T CB -0.667 68.207 68.868 0.010 0.000 0.864 64 T HN 0.370 nan 8.240 nan 0.000 0.427 65 I N -0.044 120.545 120.570 0.031 0.000 2.394 65 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 65 I C 2.628 178.793 176.117 0.079 0.000 1.136 65 I CA 1.215 62.508 61.300 -0.011 0.000 1.425 65 I CB -0.690 37.286 38.000 -0.039 0.000 1.079 65 I HN 0.067 nan 8.210 nan 0.000 0.425 66 Q N 1.529 121.490 119.800 0.268 0.000 2.084 66 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 66 Q C 1.951 178.193 176.000 0.402 0.000 0.978 66 Q CA 2.030 58.111 55.803 0.464 0.000 0.844 66 Q CB -0.374 28.643 28.738 0.464 0.000 0.898 66 Q HN 0.571 nan 8.270 nan 0.000 0.426 67 D N -0.825 119.669 120.400 0.156 0.000 2.144 67 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 67 D C 1.796 177.909 176.300 -0.311 0.000 0.984 67 D CA 0.999 54.859 54.000 -0.233 0.000 0.834 67 D CB 0.008 40.603 40.800 -0.341 0.000 0.955 67 D HN 0.124 nan 8.370 nan 0.000 0.465 68 S N -0.060 115.535 115.700 -0.175 0.000 2.359 68 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 68 S C 1.744 176.231 174.600 -0.188 0.000 1.035 68 S CA 0.770 58.843 58.200 -0.213 0.000 1.018 68 S CB -0.337 62.758 63.200 -0.174 0.000 0.876 68 S HN 0.402 nan 8.310 nan 0.000 0.448 69 H N 1.341 120.332 119.070 -0.131 0.000 2.321 69 H HA -0.165 4.391 4.556 -0.000 0.000 0.295 69 H C 2.454 177.657 175.328 -0.209 0.000 1.102 69 H CA 1.615 57.594 56.048 -0.116 0.000 1.266 69 H CB -0.695 29.047 29.762 -0.033 0.000 1.363 69 H HN 0.452 nan 8.280 nan 0.000 0.492 70 A N 0.945 123.667 122.820 -0.164 0.000 1.834 70 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 70 A C 2.923 179.949 177.584 -0.930 0.000 1.203 70 A CA 1.763 53.530 52.037 -0.450 0.000 0.621 70 A CB -1.322 17.326 19.000 -0.587 0.000 0.841 70 A HN 0.572 nan 8.150 nan 0.000 0.446 71 C N -0.196 118.182 119.300 -1.537 0.000 2.391 71 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 71 C C 3.167 178.020 174.990 -0.229 0.000 1.191 71 C CA 1.406 59.853 59.018 -0.953 0.000 1.808 71 C CB -1.804 25.617 27.740 -0.531 0.000 2.095 71 C HN 0.640 nan 8.230 nan 0.000 0.478 72 S N 0.727 116.295 115.700 -0.219 0.000 2.365 72 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 72 S C 1.573 176.108 174.600 -0.108 0.000 1.039 72 S CA 1.863 59.986 58.200 -0.129 0.000 1.033 72 S CB -0.421 62.702 63.200 -0.127 0.000 0.887 72 S HN 0.871 nan 8.310 nan 0.000 0.447 73 R N 1.357 121.777 120.500 -0.134 0.000 2.547 73 R HA 0.279 4.619 4.340 -0.000 0.000 0.258 73 R C 1.424 177.816 176.300 0.154 0.000 1.115 73 R CA 0.061 56.121 56.100 -0.067 0.000 1.152 73 R CB -0.198 29.994 30.300 -0.180 0.000 1.221 73 R HN 0.174 nan 8.270 nan 0.000 0.539 74 Q N 1.956 121.917 119.800 0.268 0.000 2.173 74 Q HA -0.101 4.239 4.340 -0.000 0.000 0.208 74 Q C -0.772 175.271 176.000 0.071 0.000 0.989 74 Q CA 1.987 57.940 55.803 0.250 0.000 0.872 74 Q CB -0.782 28.119 28.738 0.272 0.000 0.909 74 Q HN 0.322 nan 8.270 nan 0.000 0.420 75 P HA -0.139 nan 4.420 nan 0.000 0.216 75 P C 0.708 178.019 177.300 0.018 0.000 1.150 75 P CA 1.297 64.406 63.100 0.015 0.000 0.837 75 P CB -0.108 31.597 31.700 0.008 0.000 0.786 76 N N -0.433 118.293 118.700 0.043 0.000 2.135 76 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 76 N C 1.781 177.311 175.510 0.034 0.000 1.027 76 N CA 1.112 54.199 53.050 0.062 0.000 0.849 76 N CB -0.230 38.333 38.487 0.126 0.000 1.002 76 N HN 0.132 nan 8.380 nan 0.000 0.425 77 E N 0.451 120.668 120.200 0.029 0.000 2.023 77 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 77 E C 1.870 178.429 176.600 -0.070 0.000 1.003 77 E CA 1.559 57.937 56.400 -0.037 0.000 0.809 77 E CB -0.201 29.428 29.700 -0.118 0.000 0.755 77 E HN 0.373 nan 8.360 nan 0.000 0.449 78 A N 1.450 124.226 122.820 -0.074 0.000 1.917 78 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 78 A C 2.306 179.866 177.584 -0.040 0.000 1.182 78 A CA 1.986 53.986 52.037 -0.063 0.000 0.633 78 A CB -1.120 17.847 19.000 -0.056 0.000 0.819 78 A HN 0.604 nan 8.150 nan 0.000 0.448 79 I N -3.153 117.397 120.570 -0.033 0.000 2.226 79 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 79 I C 2.374 178.469 176.117 -0.038 0.000 1.100 79 I CA 1.991 63.266 61.300 -0.041 0.000 1.374 79 I CB -0.494 37.481 38.000 -0.042 0.000 1.057 79 I HN 0.220 nan 8.210 nan 0.000 0.413 80 R N 2.043 122.527 120.500 -0.026 0.000 2.080 80 R HA -0.138 4.202 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 2.603 58.689 56.100 -0.023 0.000 0.943 80 R CB -1.028 29.265 30.300 -0.011 0.000 0.846 80 R HN 0.532 nan 8.270 nan 0.000 0.431 81 S N 1.571 117.251 115.700 -0.033 0.000 2.370 81 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 81 S C 1.908 176.505 174.600 -0.004 0.000 1.033 81 S CA 1.248 59.431 58.200 -0.029 0.000 1.011 81 S CB -0.402 62.768 63.200 -0.050 0.000 0.852 81 S HN 0.306 nan 8.310 nan 0.000 0.457 82 L N 1.918 123.143 121.223 0.004 0.000 2.017 82 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 82 L C 2.202 179.113 176.870 0.069 0.000 1.073 82 L CA 1.545 56.414 54.840 0.048 0.000 0.745 82 L CB -0.597 41.485 42.059 0.037 0.000 0.894 82 L HN 0.134 nan 8.230 nan 0.000 0.432 83 V N -0.265 119.654 119.914 0.008 0.000 2.358 83 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 83 V C 2.583 178.690 176.094 0.023 0.000 1.047 83 V CA 1.603 63.903 62.300 -0.000 0.000 1.035 83 V CB -0.690 31.102 31.823 -0.051 0.000 0.658 83 V HN 0.449 nan 8.190 nan 0.000 0.452 84 E N 0.364 120.567 120.200 0.006 0.000 2.021 84 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 84 E C 2.321 178.939 176.600 0.029 0.000 1.015 84 E CA 1.854 58.257 56.400 0.004 0.000 0.824 84 E CB -0.724 28.972 29.700 -0.007 0.000 0.762 84 E HN 0.445 nan 8.360 nan 0.000 0.454 85 V N 1.719 121.659 119.914 0.042 0.000 2.223 85 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 85 V C 2.488 178.641 176.094 0.098 0.000 1.061 85 V CA 2.554 64.893 62.300 0.065 0.000 1.035 85 V CB -1.028 30.843 31.823 0.081 0.000 0.653 85 V HN 0.222 nan 8.190 nan 0.000 0.454 86 S N -0.357 115.448 115.700 0.174 0.000 2.402 86 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 86 S C 1.090 175.773 174.600 0.138 0.000 1.030 86 S CA 1.563 59.907 58.200 0.241 0.000 1.003 86 S CB -0.373 63.093 63.200 0.443 0.000 0.813 86 S HN 0.692 nan 8.310 nan 0.000 0.477 87 D N 0.373 120.828 120.400 0.092 0.000 2.894 87 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 87 D C 0.684 176.999 176.300 0.026 0.000 1.291 87 D CA 0.118 54.148 54.000 0.050 0.000 0.840 87 D CB 0.471 41.293 40.800 0.036 0.000 1.044 87 D HN 0.365 nan 8.370 nan 0.000 0.484 88 K N -0.686 119.730 120.400 0.027 0.000 2.954 88 K HA 0.345 4.665 4.320 -0.000 0.000 0.181 88 K C -0.350 176.251 176.600 0.002 0.000 2.022 88 K CA -0.036 56.259 56.287 0.013 0.000 1.440 88 K CB 1.200 33.708 32.500 0.012 0.000 2.298 88 K HN 0.022 nan 8.250 nan 0.000 0.597 89 A N 1.626 124.450 122.820 0.006 0.000 2.560 89 A HA 0.542 4.862 4.320 -0.000 0.000 0.300 89 A C -1.888 175.684 177.584 -0.020 0.000 1.062 89 A CA -0.639 51.386 52.037 -0.020 0.000 0.767 89 A CB 1.411 20.396 19.000 -0.025 0.000 1.288 89 A HN 0.145 nan 8.150 nan 0.000 0.396 90 Q N -0.364 119.390 119.800 -0.077 0.000 2.782 90 Q HA 0.662 5.002 4.340 -0.000 0.000 0.308 90 Q C -0.276 175.536 176.000 -0.314 0.000 0.883 90 Q CA -0.242 55.470 55.803 -0.152 0.000 0.755 90 Q CB -0.192 28.511 28.738 -0.060 0.000 1.454 90 Q HN 1.684 nan 8.270 nan 0.000 0.452 91 T N -0.526 113.703 114.554 -0.541 0.000 2.419 91 T HA 0.247 4.597 4.350 -0.000 0.000 0.229 91 T C 0.616 174.944 174.700 -0.621 0.000 1.095 91 T CA 0.142 61.909 62.100 -0.555 0.000 1.402 91 T CB -1.090 67.361 68.868 -0.695 0.000 1.078 91 T HN 1.001 nan 8.240 nan 0.000 0.485 92 A N 4.222 126.698 122.820 -0.573 0.000 2.520 92 A HA 0.342 4.662 4.320 -0.000 0.000 0.235 92 A C 0.905 178.125 177.584 -0.607 0.000 1.065 92 A CA -0.669 51.065 52.037 -0.506 0.000 0.764 92 A CB -0.047 18.756 19.000 -0.330 0.000 1.002 92 A HN 1.183 nan 8.150 nan 0.000 0.502 93 L N 3.745 124.763 121.223 -0.341 0.000 2.583 93 L HA 0.163 4.503 4.340 -0.000 0.000 0.280 93 L C -0.178 176.581 176.870 -0.185 0.000 1.261 93 L CA 0.482 55.184 54.840 -0.230 0.000 1.164 93 L CB -0.669 41.291 42.059 -0.165 0.000 1.402 93 L HN 0.347 nan 8.230 nan 0.000 0.443 94 V N 6.029 125.837 119.914 -0.176 0.000 2.338 94 V HA 0.539 4.659 4.120 -0.000 0.000 0.255 94 V C 1.078 177.171 176.094 -0.002 0.000 1.082 94 V CA 0.185 62.450 62.300 -0.058 0.000 0.951 94 V CB -0.583 31.253 31.823 0.022 0.000 1.102 94 V HN 1.021 nan 8.190 nan 0.000 0.489 95 G N 4.304 113.084 108.800 -0.034 0.000 2.881 95 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.681 95 G C -0.238 174.636 174.900 -0.043 0.000 1.567 95 G CA 0.015 45.097 45.100 -0.031 0.000 1.013 95 G HN 1.134 nan 8.290 nan 0.000 0.580 96 S N 0.294 115.964 115.700 -0.049 0.000 2.614 96 S HA 0.597 5.067 4.470 -0.000 0.000 0.288 96 S C 1.453 176.027 174.600 -0.044 0.000 1.137 96 S CA 0.057 58.218 58.200 -0.065 0.000 0.992 96 S CB 1.375 64.517 63.200 -0.096 0.000 1.026 96 S HN 0.796 nan 8.310 nan 0.000 0.486 97 R N 1.629 122.106 120.500 -0.038 0.000 2.122 97 R HA -0.094 4.246 4.340 -0.000 0.000 0.236 97 R C 1.153 177.469 176.300 0.026 0.000 1.129 97 R CA 2.186 58.283 56.100 -0.005 0.000 0.925 97 R CB -1.039 29.264 30.300 0.005 0.000 0.850 97 R HN 0.771 nan 8.270 nan 0.000 0.431 98 T N 0.108 114.691 114.554 0.049 0.000 3.500 98 T HA 0.241 4.591 4.350 -0.000 0.000 0.244 98 T C 1.246 176.041 174.700 0.158 0.000 0.962 98 T CA 0.119 62.307 62.100 0.147 0.000 0.932 98 T CB -0.621 68.383 68.868 0.226 0.000 1.096 98 T HN 0.126 nan 8.240 nan 0.000 0.617 99 V N -0.625 119.323 119.914 0.056 0.000 0.662 99 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 99 V C 0.508 176.607 176.094 0.007 0.000 1.183 99 V CA 2.165 64.474 62.300 0.015 0.000 3.189 99 V CB -1.529 30.285 31.823 -0.015 0.000 0.403 99 V HN 0.882 nan 8.190 nan 0.000 0.389 100 D N -1.892 118.524 120.400 0.028 0.000 2.491 100 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 100 D C -0.672 175.698 176.300 0.117 0.000 1.334 100 D CA -0.362 53.667 54.000 0.049 0.000 0.909 100 D CB -0.140 40.688 40.800 0.046 0.000 1.513 100 D HN 0.422 nan 8.370 nan 0.000 0.514 101 Y N 1.554 121.865 120.300 0.019 0.000 2.470 101 Y HA 0.190 4.740 4.550 -0.000 0.000 0.284 101 Y C 0.626 176.619 175.900 0.155 0.000 1.188 101 Y CA -0.106 58.035 58.100 0.068 0.000 1.269 101 Y CB 0.004 38.493 38.460 0.048 0.000 1.094 101 Y HN 0.414 nan 8.280 nan 0.000 0.518 102 H N -1.919 117.231 119.070 0.133 0.000 2.894 102 H HA 0.776 5.332 4.556 -0.000 0.000 0.368 102 H C -1.434 173.912 175.328 0.030 0.000 1.181 102 H CA -2.249 53.841 56.048 0.069 0.000 1.146 102 H CB 1.845 31.634 29.762 0.045 0.000 1.839 102 H HN -0.099 nan 8.280 nan 0.000 0.557 103 E N 0.818 120.927 120.200 -0.152 0.000 2.335 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 103 E C -1.983 174.484 176.600 -0.221 0.000 0.918 103 E CA -0.729 55.571 56.400 -0.166 0.000 0.765 103 E CB 1.848 31.519 29.700 -0.047 0.000 1.218 103 E HN 0.570 nan 8.360 nan 0.000 0.425 104 L N 4.104 125.197 121.223 -0.217 0.000 2.360 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 104 L C -1.198 175.563 176.870 -0.182 0.000 1.066 104 L CA -0.163 54.558 54.840 -0.199 0.000 0.929 104 L CB 0.638 42.563 42.059 -0.223 0.000 1.306 104 L HN 0.394 nan 8.230 nan 0.000 0.434 105 D N 4.166 124.475 120.400 -0.153 0.000 2.518 105 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 105 D C 0.924 177.086 176.300 -0.231 0.000 1.138 105 D CA 0.030 53.945 54.000 -0.141 0.000 0.964 105 D CB 1.236 41.998 40.800 -0.062 0.000 1.011 105 D HN 0.359 nan 8.370 nan 0.000 0.517 106 V N -0.352 119.314 119.914 -0.414 0.000 3.297 106 V HA 0.092 4.212 4.120 -0.000 0.000 0.357 106 V C 0.553 176.385 176.094 -0.435 0.000 1.238 106 V CA -0.030 61.773 62.300 -0.827 0.000 1.454 106 V CB -1.007 30.183 31.823 -1.056 0.000 1.159 106 V HN 0.119 nan 8.190 nan 0.000 0.435 107 K N 1.644 121.969 120.400 -0.126 0.000 2.526 107 K HA 0.688 5.008 4.320 -0.000 0.000 0.214 107 K C 1.065 177.728 176.600 0.105 0.000 1.088 107 K CA 0.340 56.622 56.287 -0.008 0.000 1.058 107 K CB 0.779 33.269 32.500 -0.017 0.000 1.653 107 K HN 0.648 nan 8.250 nan 0.000 0.521 108 A N 1.321 124.255 122.820 0.189 0.000 1.282 108 A HA -0.221 4.099 4.320 -0.000 0.000 0.224 108 A C 0.975 178.729 177.584 0.282 0.000 0.457 108 A CA 1.356 53.527 52.037 0.223 0.000 1.095 108 A CB -1.938 17.130 19.000 0.113 0.000 1.470 108 A HN 0.646 nan 8.150 nan 0.000 0.723 109 G N -1.209 107.723 108.800 0.221 0.000 2.327 109 G HA2 0.531 4.491 3.960 -0.000 0.000 0.302 109 G HA3 0.531 4.491 3.960 -0.000 0.000 0.302 109 G C -0.328 174.787 174.900 0.357 0.000 1.113 109 G CA -0.188 45.039 45.100 0.213 0.000 0.921 109 G HN 0.515 nan 8.290 nan 0.000 0.425 110 F N 3.066 123.047 119.950 0.051 0.000 2.512 110 F HA 0.111 4.638 4.527 -0.000 0.000 0.350 110 F C 0.848 176.678 175.800 0.051 0.000 1.212 110 F CA -1.173 56.853 58.000 0.043 0.000 1.099 110 F CB 0.473 39.495 39.000 0.036 0.000 1.238 110 F HN 0.117 nan 8.300 nan 0.000 0.600 111 V N 3.605 123.616 119.914 0.162 0.000 2.324 111 V HA 0.274 4.394 4.120 -0.000 0.000 0.244 111 V C 0.711 176.828 176.094 0.038 0.000 1.144 111 V CA -0.385 61.966 62.300 0.085 0.000 1.158 111 V CB -0.723 31.130 31.823 0.048 0.000 1.254 111 V HN 0.722 nan 8.190 nan 0.000 0.492 112 A N 7.876 130.727 122.820 0.051 0.000 2.644 112 A HA 0.706 5.026 4.320 -0.000 0.000 0.343 112 A C -2.601 174.968 177.584 -0.024 0.000 1.324 112 A CA -1.630 50.393 52.037 -0.023 0.000 0.846 112 A CB 0.548 19.527 19.000 -0.036 0.000 1.128 112 A HN 0.512 nan 8.150 nan 0.000 0.484 113 P HA 0.263 nan 4.420 nan 0.000 0.276 113 P C -0.285 177.035 177.300 0.033 0.000 1.235 113 P CA 0.338 63.450 63.100 0.019 0.000 0.772 113 P CB 1.210 32.933 31.700 0.038 0.000 0.871 114 T N 2.419 117.012 114.554 0.066 0.000 2.772 114 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 114 T C -0.235 174.541 174.700 0.128 0.000 0.994 114 T CA -0.255 61.910 62.100 0.110 0.000 0.951 114 T CB 0.759 69.686 68.868 0.097 0.000 0.933 114 T HN 0.367 nan 8.240 nan 0.000 0.447 115 A N 3.479 126.398 122.820 0.166 0.000 2.335 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 115 A C 0.484 178.142 177.584 0.123 0.000 1.118 115 A CA -0.593 51.558 52.037 0.190 0.000 0.757 115 A CB 0.504 19.653 19.000 0.249 0.000 1.188 115 A HN 0.918 nan 8.150 nan 0.000 0.460 116 D N 1.622 122.052 120.400 0.051 0.000 4.304 116 D HA -0.274 4.366 4.640 -0.000 0.000 0.242 116 D C 0.408 176.546 176.300 -0.271 0.000 0.625 116 D CA 2.720 56.663 54.000 -0.095 0.000 0.997 116 D CB -0.419 40.341 40.800 -0.067 0.000 0.459 116 D HN 0.720 nan 8.370 nan 0.000 0.378 117 E N -0.003 119.765 120.200 -0.719 0.000 2.884 117 E HA 0.267 4.617 4.350 -0.000 0.000 0.221 117 E C 0.746 176.979 176.600 -0.612 0.000 1.137 117 E CA 0.322 56.332 56.400 -0.651 0.000 1.160 117 E CB 0.568 29.855 29.700 -0.688 0.000 1.385 117 E HN 0.481 nan 8.360 nan 0.000 0.442 118 T N 0.257 114.653 114.554 -0.263 0.000 2.280 118 T HA -0.185 4.165 4.350 -0.000 0.000 0.172 118 T C 0.896 175.553 174.700 -0.071 0.000 1.809 118 T CA 1.397 63.449 62.100 -0.079 0.000 1.280 118 T CB -0.343 68.526 68.868 0.002 0.000 0.877 118 T HN 0.408 nan 8.240 nan 0.000 0.369 119 I N -3.771 116.679 120.570 -0.201 0.000 2.959 119 I HA 0.642 4.812 4.170 -0.000 0.000 0.309 119 I C -1.678 174.286 176.117 -0.254 0.000 1.604 119 I CA -1.258 59.907 61.300 -0.225 0.000 0.932 119 I CB 1.376 39.223 38.000 -0.256 0.000 1.334 119 I HN 0.706 nan 8.210 nan 0.000 0.590 120 A N 2.093 124.786 122.820 -0.212 0.000 2.709 120 A HA 0.710 5.030 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 -1.285 50.630 52.037 -0.204 0.000 0.782 120 A CB -0.028 18.869 19.000 -0.171 0.000 1.109 120 A HN 0.691 nan 8.150 nan 0.000 0.472 121 P HA -0.115 nan 4.420 nan 0.000 0.216 121 P C 0.912 178.122 177.300 -0.150 0.000 1.153 121 P CA 0.903 63.928 63.100 -0.127 0.000 0.848 121 P CB 0.143 31.807 31.700 -0.060 0.000 0.787 122 S N -0.423 115.132 115.700 -0.242 0.000 2.546 122 S HA 0.008 4.478 4.470 -0.000 0.000 0.290 122 S C 1.135 175.659 174.600 -0.125 0.000 1.290 122 S CA -0.060 57.997 58.200 -0.239 0.000 1.069 122 S CB 0.299 63.177 63.200 -0.537 0.000 0.846 122 S HN -0.045 nan 8.310 nan 0.000 0.495 123 K N 3.101 123.460 120.400 -0.069 0.000 2.350 123 K HA 0.153 4.473 4.320 -0.000 0.000 0.196 123 K C 1.073 177.669 176.600 -0.006 0.000 1.084 123 K CA 1.136 57.394 56.287 -0.048 0.000 0.967 123 K CB -0.038 32.422 32.500 -0.067 0.000 0.950 123 K HN 0.843 nan 8.250 nan 0.000 0.512 124 D N -0.039 120.371 120.400 0.017 0.000 4.484 124 D HA -0.392 4.248 4.640 -0.000 0.000 0.247 124 D C 1.321 177.628 176.300 0.011 0.000 1.020 124 D CA 3.181 57.200 54.000 0.031 0.000 2.101 124 D CB -1.047 39.797 40.800 0.072 0.000 1.165 124 D HN 0.402 nan 8.370 nan 0.000 0.427 125 I N -2.958 117.615 120.570 0.005 0.000 4.869 125 I HA -0.453 3.717 4.170 -0.000 0.000 0.040 125 I C 1.186 177.310 176.117 0.011 0.000 0.634 125 I CA 2.586 63.888 61.300 0.003 0.000 0.364 125 I CB -2.226 35.765 38.000 -0.014 0.000 0.410 125 I HN 0.159 nan 8.210 nan 0.000 0.151 126 V N 1.598 121.516 119.914 0.007 0.000 3.484 126 V HA 0.077 4.197 4.120 -0.000 0.000 0.304 126 V C 1.219 177.321 176.094 0.014 0.000 1.116 126 V CA 0.647 62.953 62.300 0.009 0.000 1.187 126 V CB 0.378 32.205 31.823 0.007 0.000 1.062 126 V HN 0.838 nan 8.190 nan 0.000 0.489 127 E N -1.230 118.979 120.200 0.015 0.000 2.553 127 E HA -0.232 4.118 4.350 -0.000 0.000 0.264 127 E C 0.616 177.222 176.600 0.010 0.000 1.068 127 E CA 0.595 57.009 56.400 0.022 0.000 0.774 127 E CB -1.069 28.651 29.700 0.034 0.000 1.349 127 E HN 0.680 nan 8.360 nan 0.000 0.404 128 L N 1.371 122.587 121.223 -0.012 0.000 2.081 128 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 128 L C -1.265 175.530 176.870 -0.124 0.000 1.080 128 L CA 2.424 57.229 54.840 -0.059 0.000 0.754 128 L CB -0.843 41.182 42.059 -0.057 0.000 0.893 128 L HN 0.077 nan 8.230 nan 0.000 0.433 129 P HA -0.068 nan 4.420 nan 0.000 0.258 129 P C -0.242 177.166 177.300 0.180 0.000 1.563 129 P CA -0.030 63.066 63.100 -0.006 0.000 1.241 129 P CB -1.056 30.695 31.700 0.084 0.000 1.811 130 F N -0.380 119.586 119.950 0.026 0.000 3.082 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 130 F C 1.039 176.854 175.800 0.026 0.000 0.936 130 F CA 1.075 59.091 58.000 0.026 0.000 0.920 130 F CB -1.233 37.783 39.000 0.027 0.000 0.901 130 F HN 0.368 nan 8.300 nan 0.000 0.695 131 R N -0.555 120.044 120.500 0.164 0.000 2.888 131 R HA 0.529 4.869 4.340 -0.000 0.000 0.264 131 R C 0.100 176.444 176.300 0.074 0.000 1.045 131 R CA -0.192 55.975 56.100 0.111 0.000 0.962 131 R CB 1.547 31.903 30.300 0.093 0.000 1.210 131 R HN 0.064 nan 8.270 nan 0.000 0.479 132 T N -1.601 112.991 114.554 0.063 0.000 2.779 132 T HA 0.058 4.408 4.350 -0.000 0.000 0.296 132 T C 1.625 176.350 174.700 0.041 0.000 0.938 132 T CA -0.597 61.533 62.100 0.051 0.000 1.119 132 T CB 0.109 69.006 68.868 0.049 0.000 0.891 132 T HN 0.567 nan 8.240 nan 0.000 0.526 133 C N 3.263 122.585 119.300 0.036 0.000 2.353 133 C HA -0.165 4.295 4.460 -0.000 0.000 0.272 133 C C 1.100 176.105 174.990 0.025 0.000 1.165 133 C CA 0.988 60.023 59.018 0.029 0.000 1.786 133 C CB -1.274 26.482 27.740 0.027 0.000 2.071 133 C HN 0.906 nan 8.230 nan 0.000 0.451 134 D N 0.162 120.578 120.400 0.027 0.000 2.467 134 D HA 0.554 5.194 4.640 -0.000 0.000 0.220 134 D C 0.609 176.923 176.300 0.024 0.000 1.103 134 D CA -0.088 53.925 54.000 0.021 0.000 0.886 134 D CB 0.246 41.057 40.800 0.019 0.000 1.025 134 D HN 0.275 nan 8.370 nan 0.000 0.514 135 L N 0.954 122.191 121.223 0.023 0.000 6.079 135 L HA -0.349 3.991 4.340 -0.000 0.000 0.053 135 L C 0.771 177.659 176.870 0.031 0.000 2.483 135 L CA 1.225 56.080 54.840 0.024 0.000 1.581 135 L CB -0.736 41.335 42.059 0.019 0.000 2.843 135 L HN 0.409 nan 8.230 nan 0.000 1.020 136 D N -0.383 120.034 120.400 0.029 0.000 2.615 136 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 136 D C 0.535 176.855 176.300 0.033 0.000 1.233 136 D CA 0.670 54.690 54.000 0.033 0.000 0.829 136 D CB 0.021 40.839 40.800 0.031 0.000 1.024 136 D HN 0.575 nan 8.370 nan 0.000 0.490 137 D N -2.595 117.824 120.400 0.032 0.000 2.455 137 D HA 0.006 4.646 4.640 -0.000 0.000 0.228 137 D C 1.645 177.968 176.300 0.038 0.000 1.070 137 D CA 0.025 54.044 54.000 0.031 0.000 0.881 137 D CB -0.002 40.812 40.800 0.025 0.000 1.087 137 D HN -0.106 nan 8.370 nan 0.000 0.498 138 S N 0.655 116.381 115.700 0.042 0.000 2.461 138 S HA -0.369 4.101 4.470 -0.000 0.000 0.266 138 S C 2.089 176.725 174.600 0.059 0.000 1.138 138 S CA 2.363 60.595 58.200 0.053 0.000 1.146 138 S CB -0.998 62.232 63.200 0.051 0.000 1.042 138 S HN 0.612 nan 8.310 nan 0.000 0.448 139 S N 2.627 118.358 115.700 0.053 0.000 2.359 139 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 139 S C 2.092 176.726 174.600 0.057 0.000 1.038 139 S CA 1.263 59.496 58.200 0.055 0.000 1.051 139 S CB -0.985 62.245 63.200 0.051 0.000 0.944 139 S HN 0.671 nan 8.310 nan 0.000 0.433 140 A N 2.230 125.080 122.820 0.049 0.000 1.872 140 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 140 A C 2.605 180.216 177.584 0.044 0.000 1.187 140 A CA 2.195 54.259 52.037 0.044 0.000 0.614 140 A CB -1.672 17.349 19.000 0.035 0.000 0.826 140 A HN 0.786 nan 8.150 nan 0.000 0.442 141 T N -1.949 112.632 114.554 0.045 0.000 2.821 141 T HA 0.103 4.453 4.350 -0.000 0.000 0.267 141 T C 1.934 176.673 174.700 0.065 0.000 1.046 141 T CA 1.400 63.524 62.100 0.041 0.000 1.139 141 T CB -0.570 68.317 68.868 0.031 0.000 0.871 141 T HN 0.546 nan 8.240 nan 0.000 0.454 142 A N 0.821 123.699 122.820 0.097 0.000 2.024 142 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 142 A C 2.703 180.361 177.584 0.122 0.000 1.164 142 A CA 1.378 53.497 52.037 0.136 0.000 0.643 142 A CB -1.638 17.436 19.000 0.122 0.000 0.806 142 A HN 0.732 nan 8.150 nan 0.000 0.451 143 C N -1.020 118.341 119.300 0.101 0.000 2.367 143 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 143 C C 2.684 177.743 174.990 0.115 0.000 1.195 143 C CA 1.398 60.489 59.018 0.122 0.000 1.756 143 C CB -1.552 26.248 27.740 0.101 0.000 2.046 143 C HN 0.530 nan 8.230 nan 0.000 0.453 144 V N 0.780 120.711 119.914 0.029 0.000 2.287 144 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 144 V C 2.039 178.140 176.094 0.011 0.000 1.053 144 V CA 1.890 64.169 62.300 -0.036 0.000 1.027 144 V CB -0.793 30.998 31.823 -0.053 0.000 0.646 144 V HN 0.517 nan 8.190 nan 0.000 0.447 145 R N 0.471 121.010 120.500 0.066 0.000 2.391 145 R HA 0.101 4.441 4.340 -0.000 0.000 0.225 145 R C 1.482 177.900 176.300 0.197 0.000 1.079 145 R CA 0.332 56.499 56.100 0.111 0.000 1.147 145 R CB -0.348 30.005 30.300 0.089 0.000 1.103 145 R HN 0.621 nan 8.270 nan 0.000 0.499 146 N N -0.600 118.198 118.700 0.162 0.000 2.575 146 N HA -0.092 4.648 4.740 -0.000 0.000 0.258 146 N C 1.443 177.063 175.510 0.182 0.000 1.019 146 N CA 0.265 53.416 53.050 0.169 0.000 0.909 146 N CB 0.229 38.808 38.487 0.153 0.000 1.728 146 N HN 0.259 nan 8.380 nan 0.000 0.604 147 H N 0.643 119.775 119.070 0.103 0.000 2.370 147 H HA 0.238 4.794 4.556 -0.000 0.000 0.304 147 H C 2.078 177.480 175.328 0.123 0.000 1.055 147 H CA 2.040 58.158 56.048 0.116 0.000 1.373 147 H CB -0.468 29.373 29.762 0.131 0.000 1.423 147 H HN 0.162 nan 8.280 nan 0.000 0.533 148 C N -0.098 119.003 119.300 -0.332 0.000 2.587 148 C HA 0.074 4.534 4.460 -0.000 0.000 0.282 148 C C 1.368 176.277 174.990 -0.136 0.000 1.277 148 C CA 0.837 59.653 59.018 -0.338 0.000 1.702 148 C CB -0.423 27.120 27.740 -0.328 0.000 2.113 148 C HN 0.731 nan 8.230 nan 0.000 0.490 149 Q N 0.107 119.849 119.800 -0.097 0.000 3.484 149 Q HA 0.392 4.732 4.340 -0.000 0.000 0.255 149 Q C -0.896 175.134 176.000 0.051 0.000 0.909 149 Q CA -0.187 55.549 55.803 -0.112 0.000 0.774 149 Q CB 0.815 29.399 28.738 -0.257 0.000 1.431 149 Q HN 0.496 nan 8.270 nan 0.000 0.423 150 A N 1.029 123.942 122.820 0.155 0.000 2.569 150 A HA 0.236 4.556 4.320 -0.000 0.000 0.288 150 A C 1.038 178.745 177.584 0.206 0.000 1.326 150 A CA 0.852 53.002 52.037 0.188 0.000 0.978 150 A CB -0.490 18.599 19.000 0.149 0.000 1.054 150 A HN 0.662 nan 8.150 nan 0.000 0.558 151 G N 1.116 109.969 108.800 0.088 0.000 3.474 151 G HA2 0.376 4.336 3.960 -0.000 0.000 0.269 151 G HA3 0.376 4.336 3.960 -0.000 0.000 0.269 151 G C 0.475 175.146 174.900 -0.381 0.000 1.339 151 G CA 0.160 45.192 45.100 -0.113 0.000 1.258 151 G HN 0.923 nan 8.290 nan 0.000 0.560 152 H N -0.731 118.319 119.070 -0.032 0.000 2.258 152 H HA 0.092 4.648 4.556 -0.000 0.000 0.185 152 H C 0.983 176.255 175.328 -0.093 0.000 0.986 152 H CA -0.154 55.853 56.048 -0.068 0.000 1.166 152 H CB 0.257 29.992 29.762 -0.045 0.000 1.161 152 H HN 0.353 nan 8.280 nan 0.000 0.420 153 D N 0.993 121.451 120.400 0.097 0.000 2.307 153 D HA 0.185 4.825 4.640 -0.000 0.000 0.234 153 D C 0.781 177.103 176.300 0.036 0.000 1.308 153 D CA 1.249 55.290 54.000 0.068 0.000 0.886 153 D CB 1.339 42.162 40.800 0.037 0.000 1.202 153 D HN 0.563 nan 8.370 nan 0.000 0.479 154 G N -1.346 107.493 108.800 0.066 0.000 2.609 154 G HA2 0.098 4.058 3.960 -0.000 0.000 0.082 154 G HA3 0.098 4.058 3.960 -0.000 0.000 0.082 154 G C 0.677 175.462 174.900 -0.192 0.000 1.075 154 G CA 0.116 45.211 45.100 -0.008 0.000 1.172 154 G HN 0.425 nan 8.290 nan 0.000 0.532 155 V N 1.699 121.483 119.914 -0.216 0.000 2.220 155 V HA -0.060 4.060 4.120 -0.000 0.000 0.242 155 V C 2.231 177.601 176.094 -1.208 0.000 1.041 155 V CA 2.492 64.408 62.300 -0.639 0.000 0.990 155 V CB -0.864 30.730 31.823 -0.380 0.000 0.634 155 V HN 0.774 nan 8.190 nan 0.000 0.452 156 I N -1.338 118.384 120.570 -1.413 0.000 3.555 156 I HA 0.395 4.565 4.170 -0.000 0.000 0.343 156 I C -0.349 175.214 176.117 -0.923 0.000 1.426 156 I CA -0.040 60.625 61.300 -1.059 0.000 1.157 156 I CB -0.408 37.258 38.000 -0.556 0.000 1.526 156 I HN 0.256 nan 8.210 nan 0.000 0.461 157 H N 2.289 121.258 119.070 -0.169 0.000 2.782 157 H HA 0.472 5.028 4.556 -0.000 0.000 0.347 157 H C -0.580 174.706 175.328 -0.069 0.000 1.038 157 H CA -1.411 54.605 56.048 -0.053 0.000 1.255 157 H CB 1.936 31.663 29.762 -0.059 0.000 1.623 157 H HN 0.388 nan 8.280 nan 0.000 0.525 158 L N 3.951 125.225 121.223 0.086 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.439 174.403 176.870 -0.047 0.000 1.001 158 L CA -0.218 54.633 54.840 0.019 0.000 1.283 158 L CB -0.125 41.948 42.059 0.024 0.000 1.248 158 L HN 0.545 nan 8.230 nan 0.000 0.613 159 P HA 0.242 nan 4.420 nan 0.000 0.214 159 P C 1.055 178.254 177.300 -0.168 0.000 1.849 159 P CA -0.313 62.722 63.100 -0.107 0.000 1.022 159 P CB -0.173 31.474 31.700 -0.088 0.000 1.912 160 I N 0.260 120.734 120.570 -0.161 0.000 2.265 160 I HA -0.115 4.055 4.170 -0.000 0.000 0.225 160 I C 2.077 177.913 176.117 -0.469 0.000 1.061 160 I CA 0.934 62.101 61.300 -0.221 0.000 1.357 160 I CB -1.074 36.869 38.000 -0.096 0.000 1.150 160 I HN -0.085 nan 8.210 nan 0.000 0.402 161 L N 0.403 121.468 121.223 -0.263 0.000 2.675 161 L HA 0.042 4.382 4.340 -0.000 0.000 0.238 161 L C 0.871 177.708 176.870 -0.056 0.000 1.155 161 L CA 0.309 55.062 54.840 -0.145 0.000 0.881 161 L CB -0.224 41.887 42.059 0.086 0.000 1.008 161 L HN 0.280 nan 8.230 nan 0.000 0.443 162 S N -0.357 115.157 115.700 -0.309 0.000 2.399 162 S HA 0.590 5.060 4.470 -0.000 0.000 0.215 162 S C 0.401 174.784 174.600 -0.361 0.000 1.456 162 S CA 0.123 58.208 58.200 -0.191 0.000 1.199 162 S CB 0.499 63.717 63.200 0.031 0.000 1.063 162 S HN 0.543 nan 8.310 nan 0.000 0.476 163 G N 4.266 112.677 108.800 -0.648 0.000 2.261 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G C -0.300 174.353 174.900 -0.412 0.000 2.090 163 G CA 0.062 44.967 45.100 -0.325 0.000 1.588 163 G HN 0.749 nan 8.290 nan 0.000 0.520 164 D N 1.257 121.411 120.400 -0.409 0.000 3.168 164 D HA 0.532 5.172 4.640 -0.000 0.000 0.255 164 D C 1.296 177.444 176.300 -0.253 0.000 1.314 164 D CA -0.517 53.348 54.000 -0.225 0.000 0.900 164 D CB -0.457 40.286 40.800 -0.095 0.000 1.072 164 D HN 0.310 nan 8.370 nan 0.000 0.487 165 F N 0.867 120.842 119.950 0.042 0.000 2.222 165 F HA -0.345 4.182 4.527 -0.000 0.000 0.281 165 F C 1.386 177.220 175.800 0.056 0.000 1.130 165 F CA 1.370 59.397 58.000 0.045 0.000 1.368 165 F CB -0.400 38.622 39.000 0.035 0.000 0.890 165 F HN 0.122 nan 8.300 nan 0.000 0.524 166 K N 0.388 120.882 120.400 0.156 0.000 2.535 166 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 166 K C -0.066 176.589 176.600 0.091 0.000 0.953 166 K CA -0.399 55.962 56.287 0.123 0.000 0.863 166 K CB 1.672 34.233 32.500 0.102 0.000 1.111 166 K HN 0.030 nan 8.250 nan 0.000 0.431 167 L N 3.518 124.790 121.223 0.082 0.000 2.552 167 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 167 L C -1.141 175.779 176.870 0.085 0.000 1.146 167 L CA 0.241 55.124 54.840 0.072 0.000 0.858 167 L CB -0.642 41.444 42.059 0.044 0.000 0.969 167 L HN 0.409 nan 8.230 nan 0.000 0.451 168 P HA -0.124 nan 4.420 nan 0.000 0.218 168 P C 0.619 177.960 177.300 0.069 0.000 1.146 168 P CA 1.392 64.546 63.100 0.090 0.000 0.813 168 P CB 0.125 31.886 31.700 0.101 0.000 0.778 169 N N -2.184 116.555 118.700 0.065 0.000 2.382 169 N HA 0.048 4.788 4.740 -0.000 0.000 0.200 169 N C 0.101 175.651 175.510 0.067 0.000 1.122 169 N CA 0.226 53.310 53.050 0.057 0.000 0.870 169 N CB 0.196 38.704 38.487 0.035 0.000 1.176 169 N HN 0.142 nan 8.380 nan 0.000 0.474 170 E N 0.003 120.254 120.200 0.084 0.000 2.175 170 E HA 0.127 4.477 4.350 -0.000 0.000 0.278 170 E C -0.032 176.657 176.600 0.148 0.000 0.969 170 E CA -0.407 56.053 56.400 0.101 0.000 0.796 170 E CB 1.364 31.120 29.700 0.093 0.000 1.104 170 E HN 0.171 nan 8.360 nan 0.000 0.395 171 H N 3.134 122.223 119.070 0.031 0.000 2.297 171 H HA -0.145 4.411 4.556 -0.000 0.000 0.289 171 H C -1.269 174.075 175.328 0.028 0.000 1.105 171 H CA 1.724 57.789 56.048 0.028 0.000 1.219 171 H CB -0.888 28.890 29.762 0.026 0.000 1.351 171 H HN 0.512 nan 8.280 nan 0.000 0.481 172 P HA 0.071 nan 4.420 nan 0.000 0.306 172 P C -0.280 177.011 177.300 -0.015 0.000 1.301 172 P CA 0.349 63.445 63.100 -0.007 0.000 0.744 172 P CB 0.467 32.185 31.700 0.030 0.000 1.400 173 T N -3.783 110.786 114.554 0.024 0.000 2.912 173 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 173 T C -0.362 174.312 174.700 -0.043 0.000 1.030 173 T CA -0.957 61.149 62.100 0.010 0.000 1.020 173 T CB 1.224 70.176 68.868 0.140 0.000 1.056 173 T HN 0.179 nan 8.240 nan 0.000 0.480 174 K N 2.477 122.782 120.400 -0.159 0.000 2.367 174 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 174 K C -2.819 173.647 176.600 -0.223 0.000 1.000 174 K CA -2.038 54.121 56.287 -0.214 0.000 0.891 174 K CB 1.417 33.634 32.500 -0.471 0.000 1.117 174 K HN 0.378 nan 8.250 nan 0.000 0.443 175 P HA 0.076 nan 4.420 nan 0.000 0.275 175 P C -0.824 176.361 177.300 -0.191 0.000 1.227 175 P CA -0.600 62.403 63.100 -0.162 0.000 0.781 175 P CB 0.608 32.285 31.700 -0.039 0.000 0.906 176 L N 3.320 124.369 121.223 -0.289 0.000 2.295 176 L HA 0.181 4.521 4.340 -0.000 0.000 0.288 176 L C 0.282 176.861 176.870 -0.484 0.000 1.079 176 L CA -0.123 54.568 54.840 -0.249 0.000 0.830 176 L CB -0.428 41.534 42.059 -0.161 0.000 1.200 176 L HN 0.282 nan 8.230 nan 0.000 0.438 177 D N 3.058 123.207 120.400 -0.418 0.000 2.376 177 D HA 0.130 4.770 4.640 -0.000 0.000 0.278 177 D C -1.041 175.115 176.300 -0.241 0.000 1.384 177 D CA 0.408 54.196 54.000 -0.353 0.000 1.033 177 D CB 0.118 40.838 40.800 -0.134 0.000 1.102 177 D HN 0.545 nan 8.370 nan 0.000 0.530 178 D N 0.437 120.687 120.400 -0.251 0.000 2.936 178 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 178 D C 1.015 177.258 176.300 -0.094 0.000 1.248 178 D CA -0.866 53.046 54.000 -0.146 0.000 0.903 178 D CB 1.267 41.983 40.800 -0.140 0.000 1.544 178 D HN 0.128 nan 8.370 nan 0.000 0.543 179 T N -1.473 113.058 114.554 -0.040 0.000 2.635 179 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 179 T C 1.048 175.752 174.700 0.007 0.000 1.040 179 T CA 1.062 63.156 62.100 -0.009 0.000 1.156 179 T CB -0.725 68.145 68.868 0.004 0.000 0.863 179 T HN 0.659 nan 8.240 nan 0.000 0.430 180 H N 4.798 123.828 119.070 -0.067 0.000 3.125 180 H HA 0.046 4.602 4.556 -0.000 0.000 0.310 180 H C -2.344 172.958 175.328 -0.044 0.000 0.980 180 H CA -1.527 54.484 56.048 -0.062 0.000 1.422 180 H CB 0.446 30.148 29.762 -0.100 0.000 1.432 180 H HN 0.132 nan 8.280 nan 0.000 0.577 181 P HA -0.091 nan 4.420 nan 0.000 0.250 181 P C -0.261 177.118 177.300 0.131 0.000 1.161 181 P CA 0.765 63.812 63.100 -0.090 0.000 0.863 181 P CB -0.525 31.099 31.700 -0.126 0.000 0.827 182 H N 0.751 119.841 119.070 0.034 0.000 2.731 182 H HA -0.177 4.379 4.556 -0.000 0.000 0.305 182 H C 0.540 175.962 175.328 0.157 0.000 1.132 182 H CA 1.039 57.144 56.048 0.095 0.000 1.148 182 H CB -1.092 28.754 29.762 0.139 0.000 1.379 182 H HN 0.626 nan 8.280 nan 0.000 0.398 183 D N 0.598 121.060 120.400 0.104 0.000 2.490 183 D HA -0.024 4.616 4.640 -0.000 0.000 0.255 183 D C 0.029 176.303 176.300 -0.043 0.000 1.248 183 D CA -0.126 53.878 54.000 0.005 0.000 0.887 183 D CB 0.010 40.732 40.800 -0.129 0.000 0.978 183 D HN 0.128 nan 8.370 nan 0.000 0.491 184 K N 1.043 121.404 120.400 -0.065 0.000 1.948 184 K HA 0.037 4.357 4.320 -0.000 0.000 0.231 184 K C 0.048 176.569 176.600 -0.131 0.000 1.136 184 K CA -0.026 56.140 56.287 -0.201 0.000 1.185 184 K CB 0.068 32.312 32.500 -0.425 0.000 1.090 184 K HN 0.218 nan 8.250 nan 0.000 0.302 185 V N 1.059 120.906 119.914 -0.111 0.000 2.299 185 V HA 0.233 4.353 4.120 -0.000 0.000 0.255 185 V C 0.020 176.019 176.094 -0.159 0.000 1.100 185 V CA -0.896 61.350 62.300 -0.089 0.000 0.938 185 V CB -0.002 31.806 31.823 -0.026 0.000 1.139 185 V HN 0.339 nan 8.190 nan 0.000 0.490 186 L N 5.171 126.213 121.223 -0.302 0.000 2.451 186 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 186 L C 1.205 177.927 176.870 -0.245 0.000 1.258 186 L CA 0.907 55.526 54.840 -0.368 0.000 1.132 186 L CB -0.487 41.159 42.059 -0.688 0.000 1.361 186 L HN 0.766 nan 8.230 nan 0.000 0.438 187 T N 2.888 117.290 114.554 -0.253 0.000 2.822 187 T HA 0.037 4.387 4.350 -0.000 0.000 0.288 187 T C 0.945 175.549 174.700 -0.159 0.000 0.991 187 T CA -0.133 61.845 62.100 -0.202 0.000 1.176 187 T CB -0.059 68.622 68.868 -0.312 0.000 0.951 187 T HN 0.404 nan 8.240 nan 0.000 0.526 188 R N 1.075 121.539 120.500 -0.060 0.000 2.827 188 R HA 0.163 4.503 4.340 -0.000 0.000 0.269 188 R C 0.908 177.189 176.300 -0.031 0.000 1.048 188 R CA -0.573 55.503 56.100 -0.040 0.000 1.173 188 R CB 0.221 30.507 30.300 -0.024 0.000 1.070 188 R HN 0.771 nan 8.270 nan 0.000 0.498 189 C N 3.319 122.614 119.300 -0.009 0.000 2.657 189 C HA 0.086 4.546 4.460 -0.000 0.000 0.420 189 C C -0.989 174.038 174.990 0.061 0.000 1.323 189 C CA -1.581 57.459 59.018 0.038 0.000 1.894 189 C CB 0.114 27.900 27.740 0.077 0.000 2.681 189 C HN 0.625 nan 8.230 nan 0.000 0.613 190 P HA -0.142 nan 4.420 nan 0.000 0.216 190 P C 1.354 178.701 177.300 0.078 0.000 1.153 190 P CA 1.833 64.976 63.100 0.072 0.000 0.858 190 P CB -0.038 31.707 31.700 0.076 0.000 0.789 191 K N -0.979 119.474 120.400 0.089 0.000 2.209 191 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 191 K C 1.879 178.553 176.600 0.123 0.000 1.048 191 K CA 1.257 57.599 56.287 0.093 0.000 0.940 191 K CB -1.581 30.966 32.500 0.079 0.000 0.729 191 K HN 0.201 nan 8.250 nan 0.000 0.451 192 T N -0.108 114.554 114.554 0.181 0.000 2.869 192 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 192 T C 1.536 176.317 174.700 0.135 0.000 1.082 192 T CA 1.428 63.658 62.100 0.217 0.000 1.123 192 T CB -0.295 68.656 68.868 0.138 0.000 0.856 192 T HN 0.514 nan 8.240 nan 0.000 0.499 193 G N 0.684 109.543 108.800 0.098 0.000 2.779 193 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.230 193 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.230 193 G C 0.045 174.991 174.900 0.076 0.000 1.243 193 G CA 0.295 45.442 45.100 0.079 0.000 0.769 193 G HN 0.576 nan 8.290 nan 0.000 0.516 194 L N 1.319 122.593 121.223 0.086 0.000 2.277 194 L HA 0.764 5.104 4.340 -0.000 0.000 0.284 194 L C -0.476 176.434 176.870 0.066 0.000 1.028 194 L CA -0.726 54.165 54.840 0.085 0.000 0.835 194 L CB 1.258 43.386 42.059 0.116 0.000 1.215 194 L HN 0.175 nan 8.230 nan 0.000 0.425 195 L N 6.495 127.752 121.223 0.055 0.000 2.288 195 L HA 0.413 4.753 4.340 -0.000 0.000 0.283 195 L C -0.194 176.695 176.870 0.032 0.000 1.072 195 L CA 0.426 55.289 54.840 0.038 0.000 0.862 195 L CB 0.447 42.530 42.059 0.039 0.000 1.245 195 L HN 0.491 nan 8.230 nan 0.000 0.432 196 L N 2.207 123.444 121.223 0.023 0.000 2.400 196 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 196 L C -0.111 176.773 176.870 0.024 0.000 1.061 196 L CA -0.910 53.940 54.840 0.016 0.000 0.799 196 L CB 1.752 43.809 42.059 -0.003 0.000 1.240 196 L HN 0.090 nan 8.230 nan 0.000 0.461 197 V N -0.061 119.870 119.914 0.028 0.000 2.495 197 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 197 V C -1.083 175.054 176.094 0.072 0.000 1.031 197 V CA -0.426 61.888 62.300 0.023 0.000 0.871 197 V CB 1.544 33.370 31.823 0.005 0.000 0.988 197 V HN 0.874 nan 8.190 nan 0.000 0.432 198 H N 2.487 121.554 119.070 -0.006 0.000 2.786 198 H HA 0.442 4.998 4.556 -0.000 0.000 0.284 198 H C -0.320 175.041 175.328 0.054 0.000 1.104 198 H CA -0.745 55.310 56.048 0.011 0.000 1.339 198 H CB 0.712 30.468 29.762 -0.011 0.000 1.427 198 H HN 0.530 nan 8.280 nan 0.000 0.497 199 D N 4.656 125.097 120.400 0.068 0.000 2.368 199 D HA -0.059 4.581 4.640 -0.000 0.000 0.268 199 D C 0.089 176.529 176.300 0.233 0.000 1.298 199 D CA 0.235 54.330 54.000 0.158 0.000 0.938 199 D CB 0.658 41.695 40.800 0.395 0.000 1.101 199 D HN 0.779 nan 8.370 nan 0.000 0.509 200 T N 1.893 116.528 114.554 0.136 0.000 3.462 200 T HA 0.043 4.393 4.350 -0.000 0.000 0.257 200 T C 1.429 176.306 174.700 0.296 0.000 1.015 200 T CA -0.298 61.938 62.100 0.228 0.000 1.135 200 T CB -0.410 68.630 68.868 0.286 0.000 1.061 200 T HN 0.424 nan 8.240 nan 0.000 0.772 201 H N 1.899 120.975 119.070 0.011 0.000 2.472 201 H HA -0.028 4.528 4.556 -0.000 0.000 0.296 201 H C 1.085 176.406 175.328 -0.012 0.000 1.120 201 H CA 0.745 56.707 56.048 -0.144 0.000 1.250 201 H CB 0.219 29.784 29.762 -0.329 0.000 1.366 201 H HN 0.783 nan 8.280 nan 0.000 0.524 202 A N 0.667 123.624 122.820 0.229 0.000 2.476 202 A HA 0.234 4.554 4.320 -0.000 0.000 0.280 202 A C -1.457 176.397 177.584 0.451 0.000 1.081 202 A CA -0.620 51.573 52.037 0.260 0.000 0.753 202 A CB 0.655 19.745 19.000 0.150 0.000 1.248 202 A HN 0.320 nan 8.150 nan 0.000 0.424 203 H N 2.408 121.674 119.070 0.327 0.000 2.746 203 H HA 0.716 5.272 4.556 -0.000 0.000 0.269 203 H C 0.360 175.745 175.328 0.094 0.000 1.248 203 H CA 0.584 56.809 56.048 0.295 0.000 1.258 203 H CB 0.641 30.680 29.762 0.462 0.000 1.441 203 H HN 0.895 nan 8.280 nan 0.000 0.508 204 A N 2.730 125.469 122.820 -0.135 0.000 2.373 204 A HA 0.075 4.395 4.320 -0.000 0.000 0.190 204 A C 0.942 178.461 177.584 -0.108 0.000 1.544 204 A CA 0.322 52.104 52.037 -0.425 0.000 1.699 204 A CB -0.480 18.023 19.000 -0.828 0.000 1.614 204 A HN 0.614 nan 8.150 nan 0.000 0.667 205 T N -2.142 112.486 114.554 0.124 0.000 2.914 205 T HA 0.616 4.965 4.350 -0.000 0.000 0.313 205 T C 1.349 176.166 174.700 0.194 0.000 1.137 205 T CA 0.748 62.972 62.100 0.207 0.000 0.946 205 T CB 0.728 69.769 68.868 0.288 0.000 1.558 205 T HN 1.346 nan 8.240 nan 0.000 0.565 206 A N -0.066 122.836 122.820 0.137 0.000 2.119 206 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 206 A C 2.431 180.068 177.584 0.088 0.000 1.152 206 A CA 1.529 53.624 52.037 0.097 0.000 0.708 206 A CB -1.514 17.521 19.000 0.059 0.000 0.805 206 A HN 1.757 nan 8.150 nan 0.000 0.460 207 V N -2.775 117.197 119.914 0.096 0.000 1.061 207 V HA -0.449 3.671 4.120 -0.000 0.000 0.116 207 V C 1.939 178.044 176.094 0.019 0.000 1.963 207 V CA 2.809 65.137 62.300 0.046 0.000 3.070 207 V CB -2.159 29.681 31.823 0.030 0.000 0.949 207 V HN 0.602 nan 8.190 nan 0.000 0.751 208 V N 1.274 121.188 119.914 0.001 0.000 2.469 208 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 208 V C 3.023 179.116 176.094 -0.002 0.000 1.064 208 V CA 3.316 65.601 62.300 -0.025 0.000 1.066 208 V CB -0.914 30.872 31.823 -0.062 0.000 0.667 208 V HN 1.206 nan 8.190 nan 0.000 0.461 209 A N -0.257 122.580 122.820 0.028 0.000 1.917 209 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 209 A C 2.370 180.011 177.584 0.095 0.000 1.182 209 A CA 2.966 55.039 52.037 0.060 0.000 0.633 209 A CB -1.136 17.938 19.000 0.124 0.000 0.819 209 A HN 0.633 nan 8.150 nan 0.000 0.448 210 T N -0.003 114.629 114.554 0.129 0.000 2.732 210 T HA 0.109 4.459 4.350 -0.000 0.000 0.261 210 T C 2.244 177.030 174.700 0.144 0.000 1.040 210 T CA 1.484 63.690 62.100 0.176 0.000 1.145 210 T CB -0.821 68.162 68.868 0.192 0.000 0.866 210 T HN 0.638 nan 8.240 nan 0.000 0.427 211 A N 2.060 124.927 122.820 0.078 0.000 1.903 211 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 211 A C 2.674 180.272 177.584 0.025 0.000 1.191 211 A CA 2.400 54.459 52.037 0.037 0.000 0.638 211 A CB -1.367 17.631 19.000 -0.003 0.000 0.823 211 A HN 0.602 nan 8.150 nan 0.000 0.451 212 A N -0.624 122.199 122.820 0.005 0.000 1.841 212 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 212 A C 2.478 180.066 177.584 0.007 0.000 1.195 212 A CA 2.713 54.746 52.037 -0.007 0.000 0.611 212 A CB -1.581 17.397 19.000 -0.036 0.000 0.835 212 A HN 0.895 nan 8.150 nan 0.000 0.443 213 T N -1.550 112.977 114.554 -0.045 0.000 2.778 213 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 213 T C 1.921 176.701 174.700 0.133 0.000 1.050 213 T CA 1.504 63.588 62.100 -0.026 0.000 1.137 213 T CB -0.525 68.123 68.868 -0.366 0.000 0.860 213 T HN 0.503 nan 8.240 nan 0.000 0.468 214 R N 1.680 122.296 120.500 0.192 0.000 2.154 214 R HA -0.104 4.236 4.340 -0.000 0.000 0.248 214 R C 2.541 178.893 176.300 0.086 0.000 1.155 214 R CA 1.602 57.814 56.100 0.187 0.000 0.979 214 R CB -0.864 29.478 30.300 0.070 0.000 0.869 214 R HN 0.543 nan 8.270 nan 0.000 0.452 215 A N 1.255 124.123 122.820 0.081 0.000 2.125 215 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 215 A C 1.974 179.675 177.584 0.196 0.000 1.156 215 A CA 1.250 53.343 52.037 0.093 0.000 0.671 215 A CB -0.559 18.504 19.000 0.105 0.000 0.794 215 A HN 0.578 nan 8.150 nan 0.000 0.459 216 I N -2.130 118.558 120.570 0.196 0.000 2.614 216 I HA -0.138 4.032 4.170 -0.000 0.000 0.258 216 I C 1.904 178.099 176.117 0.131 0.000 1.189 216 I CA 1.291 62.695 61.300 0.174 0.000 1.462 216 I CB -0.527 37.429 38.000 -0.072 0.000 1.092 216 I HN 0.229 nan 8.210 nan 0.000 0.442 217 L N 0.141 121.425 121.223 0.103 0.000 1.989 217 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 217 L C 2.504 179.413 176.870 0.065 0.000 1.071 217 L CA 2.154 57.039 54.840 0.076 0.000 0.749 217 L CB -0.283 41.809 42.059 0.054 0.000 0.890 217 L HN 0.242 nan 8.230 nan 0.000 0.431 218 M N -0.963 118.663 119.600 0.043 0.000 2.082 218 M HA -0.247 4.233 4.480 -0.000 0.000 0.258 218 M C 2.159 178.474 176.300 0.026 0.000 1.069 218 M CA 1.709 57.012 55.300 0.005 0.000 1.102 218 M CB -1.204 31.366 32.600 -0.051 0.000 1.336 218 M HN 0.285 nan 8.290 nan 0.000 0.404 219 H N 0.706 119.791 119.070 0.026 0.000 2.296 219 H HA -0.210 4.346 4.556 -0.000 0.000 0.291 219 H C 1.758 177.108 175.328 0.037 0.000 1.074 219 H CA 2.238 58.304 56.048 0.029 0.000 1.176 219 H CB -0.864 28.899 29.762 0.002 0.000 1.357 219 H HN 0.386 nan 8.280 nan 0.000 0.520 220 D N 0.628 121.124 120.400 0.158 0.000 2.203 220 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 220 D C 2.526 178.878 176.300 0.086 0.000 0.997 220 D CA 0.662 54.715 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 0.315 nan 8.370 nan 0.000 0.458 221 L N -0.105 121.167 121.223 0.081 0.000 2.023 221 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 221 L C 2.365 179.289 176.870 0.090 0.000 1.073 221 L CA 0.753 55.632 54.840 0.064 0.000 0.745 221 L CB -0.168 41.914 42.059 0.039 0.000 0.900 221 L HN -0.000 nan 8.230 nan 0.000 0.435 222 L N -1.729 119.568 121.223 0.124 0.000 2.558 222 L HA 0.003 4.343 4.340 -0.000 0.000 0.225 222 L C 2.169 179.278 176.870 0.398 0.000 1.128 222 L CA 0.210 55.177 54.840 0.212 0.000 0.868 222 L CB -0.594 41.569 42.059 0.173 0.000 1.006 222 L HN 0.221 nan 8.230 nan 0.000 0.454 223 T N -1.325 113.395 114.554 0.277 0.000 2.755 223 T HA -0.099 4.251 4.350 -0.000 0.000 0.251 223 T C 1.429 176.252 174.700 0.205 0.000 1.044 223 T CA 1.204 63.471 62.100 0.279 0.000 1.154 223 T CB 0.035 69.004 68.868 0.169 0.000 0.866 223 T HN 0.107 nan 8.240 nan 0.000 0.416 224 S N -0.118 115.657 115.700 0.126 0.000 2.449 224 S HA 0.576 5.046 4.470 -0.000 0.000 0.237 224 S C 1.133 175.768 174.600 0.058 0.000 1.214 224 S CA 0.445 58.692 58.200 0.079 0.000 1.226 224 S CB -1.134 62.102 63.200 0.060 0.000 0.904 224 S HN 0.591 nan 8.310 nan 0.000 0.490 225 A N 1.575 124.433 122.820 0.063 0.000 1.692 225 A HA -0.234 4.086 4.320 -0.000 0.000 0.227 225 A C 0.518 178.123 177.584 0.035 0.000 0.391 225 A CA 1.662 53.723 52.037 0.040 0.000 1.099 225 A CB -1.583 17.429 19.000 0.020 0.000 1.456 225 A HN 0.621 nan 8.150 nan 0.000 0.714 226 N N -1.469 117.252 118.700 0.035 0.000 2.308 226 N HA 0.526 5.266 4.740 -0.000 0.000 0.283 226 N C -0.667 174.864 175.510 0.036 0.000 1.105 226 N CA 0.227 53.297 53.050 0.032 0.000 0.840 226 N CB 1.948 40.449 38.487 0.023 0.000 1.633 226 N HN 1.073 nan 8.380 nan 0.000 0.476 227 A N 1.739 124.582 122.820 0.038 0.000 2.541 227 A HA 0.038 4.358 4.320 -0.000 0.000 0.293 227 A C -0.002 177.607 177.584 0.041 0.000 1.307 227 A CA 0.203 52.265 52.037 0.043 0.000 0.978 227 A CB -0.659 18.371 19.000 0.050 0.000 1.111 227 A HN 0.538 nan 8.150 nan 0.000 0.535 228 D N 3.022 123.444 120.400 0.036 0.000 2.342 228 D HA 0.278 4.918 4.640 -0.000 0.000 0.260 228 D C 0.759 177.084 176.300 0.041 0.000 1.278 228 D CA 0.943 54.964 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 0.673 nan 8.370 nan 0.000 0.496 229 D N 2.466 122.894 120.400 0.045 0.000 4.400 229 D HA -0.361 4.279 4.640 -0.000 0.000 0.247 229 D C 1.473 177.820 176.300 0.079 0.000 1.182 229 D CA 2.622 56.655 54.000 0.055 0.000 2.203 229 D CB -1.241 39.585 40.800 0.044 0.000 1.203 229 D HN 0.660 nan 8.370 nan 0.000 0.438 230 G N -0.422 108.427 108.800 0.081 0.000 2.952 230 G HA2 -0.549 3.411 3.960 -0.000 0.000 0.346 230 G HA3 -0.549 3.411 3.960 -0.000 0.000 0.346 230 G C 0.869 175.855 174.900 0.142 0.000 1.191 230 G CA 1.748 46.914 45.100 0.111 0.000 0.961 230 G HN 0.630 nan 8.290 nan 0.000 0.588 231 H N 1.002 120.123 119.070 0.086 0.000 2.426 231 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 231 H C 2.637 178.012 175.328 0.077 0.000 1.107 231 H CA 2.375 58.479 56.048 0.093 0.000 1.298 231 H CB -0.091 29.712 29.762 0.069 0.000 1.377 231 H HN 0.503 nan 8.280 nan 0.000 0.519 232 Q N 0.234 120.088 119.800 0.090 0.000 2.173 232 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 232 Q C 2.148 178.142 176.000 -0.010 0.000 0.989 232 Q CA 1.872 57.701 55.803 0.043 0.000 0.872 232 Q CB -0.278 28.492 28.738 0.053 0.000 0.909 232 Q HN 0.590 nan 8.270 nan 0.000 0.420 233 A N 0.395 123.209 122.820 -0.010 0.000 1.887 233 A HA -0.002 4.318 4.320 -0.000 0.000 0.212 233 A C 2.127 179.673 177.584 -0.063 0.000 1.198 233 A CA 0.652 52.674 52.037 -0.024 0.000 0.628 233 A CB -0.305 18.710 19.000 0.026 0.000 0.847 233 A HN 0.360 nan 8.150 nan 0.000 0.449 234 R N 0.849 121.324 120.500 -0.041 0.000 2.159 234 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 234 R C 2.518 178.676 176.300 -0.238 0.000 1.131 234 R CA 1.639 57.731 56.100 -0.013 0.000 0.982 234 R CB -0.405 29.992 30.300 0.161 0.000 0.868 234 R HN 0.737 nan 8.270 nan 0.000 0.453 235 S N 0.768 116.156 115.700 -0.520 0.000 2.343 235 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 235 S C 2.268 176.788 174.600 -0.133 0.000 1.033 235 S CA 0.989 58.959 58.200 -0.383 0.000 1.014 235 S CB -0.501 62.572 63.200 -0.210 0.000 0.915 235 S HN 0.370 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 2.581 180.069 177.584 -0.159 0.000 1.190 236 A CA 1.591 53.568 52.037 -0.100 0.000 0.617 236 A CB -1.718 17.230 19.000 -0.086 0.000 0.827 236 A HN 0.726 nan 8.150 nan 0.000 0.443 237 C N -2.227 116.920 119.300 -0.256 0.000 2.382 237 C HA -0.169 4.291 4.460 -0.000 0.000 0.274 237 C C 0.723 175.239 174.990 -0.790 0.000 1.180 237 C CA 0.601 59.295 59.018 -0.539 0.000 1.799 237 C CB -1.645 25.659 27.740 -0.726 0.000 2.094 237 C HN 0.551 nan 8.230 nan 0.000 0.468 238 Y N 0.037 120.292 120.300 -0.075 0.000 2.328 238 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 238 Y C 0.968 176.853 175.900 -0.025 0.000 0.966 238 Y CA -0.425 57.640 58.100 -0.057 0.000 1.136 238 Y CB 0.087 38.507 38.460 -0.067 0.000 1.170 238 Y HN 0.215 nan 8.280 nan 0.000 0.470 239 G N 5.562 114.411 108.800 0.081 0.000 2.635 239 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.264 239 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.264 239 G C -2.497 172.453 174.900 0.084 0.000 0.583 239 G CA -0.887 44.255 45.100 0.070 0.000 1.071 239 G HN 0.407 nan 8.290 nan 0.000 0.270 240 P HA 0.279 nan 4.420 nan 0.000 0.271 240 P C -0.019 177.324 177.300 0.072 0.000 1.233 240 P CA 0.032 63.185 63.100 0.088 0.000 0.764 240 P CB 1.010 32.772 31.700 0.103 0.000 0.825 241 A N 5.022 127.882 122.820 0.067 0.000 2.444 241 A HA 0.318 4.638 4.320 -0.000 0.000 0.287 241 A C -0.652 176.939 177.584 0.013 0.000 1.195 241 A CA -0.112 51.938 52.037 0.022 0.000 0.858 241 A CB -0.989 18.030 19.000 0.031 0.000 1.117 241 A HN 0.576 nan 8.150 nan 0.000 0.521 242 F N 5.587 125.403 119.950 -0.223 0.000 2.518 242 F HA 0.435 4.962 4.527 -0.000 0.000 0.323 242 F C 0.407 176.057 175.800 -0.250 0.000 1.129 242 F CA -0.147 57.689 58.000 -0.274 0.000 0.920 242 F CB 1.178 39.912 39.000 -0.443 0.000 1.160 242 F HN 0.981 nan 8.300 nan 0.000 0.440 243 N N 4.952 123.262 118.700 -0.650 0.000 5.411 243 N HA -0.293 4.447 4.740 -0.000 0.000 0.369 243 N C 0.399 175.803 175.510 -0.177 0.000 1.223 243 N CA 0.512 53.344 53.050 -0.364 0.000 2.614 243 N CB -0.450 37.936 38.487 -0.169 0.000 0.550 243 N HN 0.877 nan 8.380 nan 0.000 0.736 244 N N 0.911 119.531 118.700 -0.134 0.000 2.320 244 N HA -0.291 4.449 4.740 -0.000 0.000 0.202 244 N C 1.023 176.499 175.510 -0.057 0.000 0.950 244 N CA 2.725 55.725 53.050 -0.083 0.000 0.944 244 N CB -0.611 37.839 38.487 -0.062 0.000 1.044 244 N HN 0.820 nan 8.380 nan 0.000 0.563 245 L N -0.301 120.897 121.223 -0.041 0.000 3.678 245 L HA -0.166 4.174 4.340 -0.000 0.000 0.425 245 L C -0.780 176.115 176.870 0.043 0.000 1.240 245 L CA 1.504 56.341 54.840 -0.004 0.000 0.876 245 L CB -2.420 39.609 42.059 -0.050 0.000 1.766 245 L HN 0.424 nan 8.230 nan 0.000 0.917 246 T N -0.653 113.847 114.554 -0.091 0.000 2.906 246 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 246 T C 0.156 174.710 174.700 -0.243 0.000 1.002 246 T CA -0.627 61.284 62.100 -0.315 0.000 0.988 246 T CB 0.413 69.210 68.868 -0.120 0.000 0.972 246 T HN 0.041 nan 8.240 nan 0.000 0.447 247 F N 1.745 121.617 119.950 -0.131 0.000 2.084 247 F HA -0.020 4.507 4.527 -0.000 0.000 0.121 247 F C 0.999 176.806 175.800 0.012 0.000 1.059 247 F CA 0.001 57.975 58.000 -0.043 0.000 0.676 247 F CB -1.296 37.652 39.000 -0.087 0.000 0.559 247 F HN 0.700 nan 8.300 nan 0.000 0.758 248 A N 1.498 124.370 122.820 0.085 0.000 2.515 248 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 248 A C 0.798 178.197 177.584 -0.309 0.000 1.059 248 A CA -0.744 51.262 52.037 -0.051 0.000 0.698 248 A CB 0.428 19.419 19.000 -0.015 0.000 1.289 248 A HN 1.068 nan 8.150 nan 0.000 0.404 249 C N 1.220 120.193 119.300 -0.545 0.000 2.170 249 C HA -0.380 4.080 4.460 -0.000 0.000 0.240 249 C C 2.052 176.908 174.990 -0.222 0.000 1.059 249 C CA 2.623 61.260 59.018 -0.634 0.000 1.810 249 C CB -1.728 25.922 27.740 -0.150 0.000 1.640 249 C HN 2.195 nan 8.230 nan 0.000 0.374 250 H N 1.551 120.593 119.070 -0.048 0.000 5.313 250 H HA -0.299 4.257 4.556 -0.000 0.000 0.082 250 H C 1.292 176.552 175.328 -0.113 0.000 0.544 250 H CA 2.857 58.907 56.048 0.004 0.000 1.119 250 H CB -1.501 28.312 29.762 0.084 0.000 0.611 250 H HN 1.278 nan 8.280 nan 0.000 0.638 251 S N -2.214 113.430 115.700 -0.093 0.000 4.138 251 S HA -0.333 4.137 4.470 -0.000 0.000 0.574 251 S C 1.653 176.083 174.600 -0.283 0.000 1.895 251 S CA 3.968 62.089 58.200 -0.132 0.000 4.239 251 S CB -1.848 61.332 63.200 -0.034 0.000 0.264 251 S HN 1.998 nan 8.310 nan 0.000 0.489 252 T N -0.838 113.584 114.554 -0.220 0.000 13.950 252 T HA -0.441 3.909 4.350 -0.000 0.000 0.419 252 T C 1.512 176.083 174.700 -0.215 0.000 1.441 252 T CA 2.596 64.546 62.100 -0.251 0.000 2.339 252 T CB -2.136 66.504 68.868 -0.379 0.000 2.770 252 T HN 1.728 nan 8.240 nan 0.000 0.374 253 C N 3.501 122.634 119.300 -0.278 0.000 2.436 253 C HA 0.348 4.808 4.460 -0.000 0.000 0.277 253 C C 3.552 178.416 174.990 -0.211 0.000 1.241 253 C CA 2.525 61.418 59.018 -0.208 0.000 1.721 253 C CB -1.979 25.648 27.740 -0.188 0.000 2.043 253 C HN 1.103 nan 8.230 nan 0.000 0.472 254 A N -0.129 122.500 122.820 -0.318 0.000 2.019 254 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 254 A C 2.275 179.695 177.584 -0.274 0.000 1.164 254 A CA 2.141 53.965 52.037 -0.355 0.000 0.644 254 A CB -0.786 17.801 19.000 -0.688 0.000 0.805 254 A HN 0.671 nan 8.150 nan 0.000 0.449 255 S N -0.077 115.502 115.700 -0.201 0.000 2.419 255 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 255 S C 1.147 175.742 174.600 -0.008 0.000 1.016 255 S CA 1.720 59.867 58.200 -0.088 0.000 0.974 255 S CB -0.267 62.913 63.200 -0.034 0.000 0.786 255 S HN 0.763 nan 8.310 nan 0.000 0.492 256 D N 0.123 120.511 120.400 -0.019 0.000 3.032 256 D HA 0.206 4.846 4.640 -0.000 0.000 0.280 256 D C 1.751 178.093 176.300 0.070 0.000 1.381 256 D CA 0.200 54.265 54.000 0.109 0.000 1.068 256 D CB -0.325 40.540 40.800 0.109 0.000 1.148 256 D HN 0.052 nan 8.370 nan 0.000 0.401 257 M N 1.610 121.209 119.600 -0.001 0.000 2.399 257 M HA -0.207 4.273 4.480 -0.000 0.000 0.263 257 M C 1.941 178.193 176.300 -0.079 0.000 1.067 257 M CA 2.274 57.560 55.300 -0.023 0.000 1.084 257 M CB -0.514 32.064 32.600 -0.036 0.000 1.252 257 M HN 0.075 nan 8.290 nan 0.000 0.454 258 A N -1.452 121.287 122.820 -0.135 0.000 1.972 258 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 258 A C 2.176 179.620 177.584 -0.234 0.000 1.169 258 A CA 2.117 54.059 52.037 -0.158 0.000 0.635 258 A CB -1.291 17.614 19.000 -0.158 0.000 0.810 258 A HN 0.835 nan 8.150 nan 0.000 0.446 259 H N -0.531 118.238 119.070 -0.502 0.000 2.276 259 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 259 H C 1.746 176.557 175.328 -0.861 0.000 1.073 259 H CA 1.960 57.540 56.048 -0.780 0.000 1.311 259 H CB -0.681 28.400 29.762 -1.134 0.000 1.379 259 H HN 0.500 nan 8.280 nan 0.000 0.494 260 F N 0.669 120.651 119.950 0.052 0.000 2.128 260 F HA -0.040 4.487 4.527 -0.000 0.000 0.295 260 F C 2.061 177.850 175.800 -0.020 0.000 1.100 260 F CA 1.068 59.056 58.000 -0.020 0.000 1.260 260 F CB -0.349 38.607 39.000 -0.073 0.000 1.009 260 F HN 0.146 nan 8.300 nan 0.000 0.476 261 D N -0.690 119.733 120.400 0.038 0.000 2.371 261 D HA -0.099 4.541 4.640 -0.000 0.000 0.234 261 D C 1.840 178.097 176.300 -0.070 0.000 1.049 261 D CA 0.269 54.264 54.000 -0.008 0.000 0.907 261 D CB -0.334 40.451 40.800 -0.026 0.000 0.891 261 D HN 0.261 nan 8.370 nan 0.000 0.531 262 C N -0.389 118.867 119.300 -0.075 0.000 2.429 262 C HA 0.037 4.497 4.460 -0.000 0.000 0.277 262 C C 2.264 177.221 174.990 -0.054 0.000 1.262 262 C CA 1.380 60.347 59.018 -0.085 0.000 1.733 262 C CB -0.890 26.778 27.740 -0.119 0.000 2.010 262 C HN 0.518 nan 8.230 nan 0.000 0.483 263 G N -2.898 105.892 108.800 -0.017 0.000 2.613 263 G HA2 0.176 4.136 3.960 -0.000 0.000 0.218 263 G HA3 0.176 4.136 3.960 -0.000 0.000 0.218 263 G C 0.873 175.815 174.900 0.071 0.000 1.508 263 G CA 0.951 46.070 45.100 0.033 0.000 0.788 263 G HN 0.558 nan 8.290 nan 0.000 0.603 264 Q N -0.535 119.321 119.800 0.094 0.000 1.901 264 Q HA -0.371 3.969 4.340 -0.000 0.000 0.222 264 Q C 2.005 178.071 176.000 0.111 0.000 2.805 264 Q CA 2.633 58.504 55.803 0.113 0.000 0.387 264 Q CB -1.034 27.773 28.738 0.116 0.000 0.556 264 Q HN 0.492 nan 8.270 nan 0.000 0.493 265 I N -0.842 119.811 120.570 0.138 0.000 2.623 265 I HA -0.191 3.979 4.170 -0.000 0.000 0.214 265 I C 2.248 178.452 176.117 0.145 0.000 1.055 265 I CA 1.014 62.404 61.300 0.151 0.000 1.386 265 I CB -0.557 37.573 38.000 0.216 0.000 1.217 265 I HN 0.235 nan 8.210 nan 0.000 0.405 266 V N 1.045 121.078 119.914 0.198 0.000 2.469 266 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 266 V C 2.058 178.235 176.094 0.139 0.000 1.064 266 V CA 1.845 64.244 62.300 0.164 0.000 1.066 266 V CB -1.550 30.410 31.823 0.229 0.000 0.667 266 V HN 0.932 nan 8.190 nan 0.000 0.461 267 G N 0.112 108.996 108.800 0.139 0.000 2.480 267 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 267 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 267 G C 0.153 175.120 174.900 0.113 0.000 1.073 267 G CA 0.781 45.949 45.100 0.113 0.000 0.643 267 G HN 0.501 nan 8.290 nan 0.000 0.525 268 L N 0.578 121.875 121.223 0.123 0.000 2.334 268 L HA 0.755 5.095 4.340 -0.000 0.000 0.276 268 L C -0.839 176.116 176.870 0.141 0.000 1.014 268 L CA -0.924 53.989 54.840 0.122 0.000 0.815 268 L CB 2.041 44.165 42.059 0.108 0.000 1.268 268 L HN 0.108 nan 8.230 nan 0.000 0.428 269 D N 2.695 123.178 120.400 0.140 0.000 2.788 269 D HA 0.616 5.256 4.640 -0.000 0.000 0.247 269 D C -1.461 174.921 176.300 0.136 0.000 1.236 269 D CA -0.205 53.901 54.000 0.177 0.000 0.898 269 D CB 1.973 42.890 40.800 0.195 0.000 1.401 269 D HN 0.180 nan 8.370 nan 0.000 0.549 270 L N 2.741 124.058 121.223 0.157 0.000 2.341 270 L HA 0.519 4.859 4.340 -0.000 0.000 0.267 270 L C -0.805 176.098 176.870 0.056 0.000 1.009 270 L CA -0.661 54.227 54.840 0.079 0.000 0.819 270 L CB 2.287 44.394 42.059 0.080 0.000 1.323 270 L HN 0.440 nan 8.230 nan 0.000 0.425 271 H N 0.287 119.271 119.070 -0.142 0.000 2.609 271 H HA 0.505 5.061 4.556 -0.000 0.000 0.344 271 H C 0.102 175.438 175.328 0.014 0.000 1.040 271 H CA -0.541 55.457 56.048 -0.082 0.000 1.216 271 H CB 1.686 31.339 29.762 -0.181 0.000 1.529 271 H HN 0.314 nan 8.280 nan 0.000 0.519 272 V N 0.428 120.404 119.914 0.103 0.000 3.605 272 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 272 V C 0.210 176.398 176.094 0.156 0.000 1.386 272 V CA -0.133 62.249 62.300 0.136 0.000 1.053 272 V CB 0.293 32.152 31.823 0.060 0.000 0.857 272 V HN 0.483 nan 8.190 nan 0.000 0.436 273 E N 3.024 123.319 120.200 0.158 0.000 2.283 273 E HA 0.404 4.753 4.350 -0.000 0.000 0.278 273 E C -2.717 173.806 176.600 -0.128 0.000 1.027 273 E CA -2.479 53.950 56.400 0.050 0.000 0.843 273 E CB 0.726 30.409 29.700 -0.028 0.000 1.062 273 E HN 0.229 nan 8.360 nan 0.000 0.401 274 P HA -0.096 nan 4.420 nan 0.000 0.254 274 P C -0.318 176.433 177.300 -0.915 0.000 1.186 274 P CA 0.626 62.876 63.100 -1.416 0.000 0.868 274 P CB 0.371 31.543 31.700 -0.880 0.000 0.856 275 S N 1.951 117.112 115.700 -0.898 0.000 6.019 275 S HA 0.028 4.498 4.470 -0.000 0.000 0.113 275 S C -0.020 174.618 174.600 0.062 0.000 1.136 275 S CA -0.434 57.626 58.200 -0.234 0.000 1.404 275 S CB -0.544 62.584 63.200 -0.119 0.000 2.048 275 S HN 0.261 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.455 120.400 0.091 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.085 54.000 0.141 0.000 0.868 276 D CB 0.000 40.839 40.800 0.064 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683