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 3lw8_1_C DATA FIRST_RESID -3 DATA SEQUENCE GPLGSAAIRK KLVIVGDGAC GKTCLLIVFS KDQFPEVYVP TVFENYVADI DATA SEQUENCE EVDGKQVELA LWDTAGQEDY DRLRPLSYPD TDVILMCFSI DSPDSLENIP DATA SEQUENCE EKWTPEVKHF CPNVPIILVG NKKDLRNDEH TRRELAKMKQ EPVKPEEGRD DATA SEQUENCE MANRIGAFGY MECSAKTKDG VREVFEMATR AALQA 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -3 G C 0.000 174.905 174.900 0.008 0.000 0.946 -3 G CA 0.000 45.105 45.100 0.009 0.000 0.502 -2 P HA 0.476 nan 4.420 nan 0.000 0.269 -2 P C -0.140 177.165 177.300 0.008 0.000 1.217 -2 P CA -0.392 62.713 63.100 0.008 0.000 0.783 -2 P CB 0.637 32.343 31.700 0.010 0.000 0.898 -1 L N 0.313 121.539 121.223 0.006 0.000 2.358 -1 L HA 0.547 4.887 4.340 0.001 0.000 0.268 -1 L C 1.362 178.236 176.870 0.006 0.000 1.032 -1 L CA -0.075 54.768 54.840 0.005 0.000 0.805 -1 L CB 0.858 42.918 42.059 0.002 0.000 1.253 -1 L HN 0.817 nan 8.230 nan 0.000 0.452 0 G N 1.019 109.823 108.800 0.005 0.000 2.574 0 G HA2 -0.382 3.578 3.960 0.001 0.000 0.286 0 G HA3 -0.382 3.578 3.960 0.001 0.000 0.286 0 G C 0.822 175.729 174.900 0.013 0.000 1.212 0 G CA 0.502 45.607 45.100 0.007 0.000 0.979 0 G HN 0.874 nan 8.290 nan 0.000 0.557 1 S N 0.300 116.009 115.700 0.015 0.000 2.474 1 S HA 0.284 4.755 4.470 0.001 0.000 0.235 1 S C 2.481 177.091 174.600 0.018 0.000 0.997 1 S CA 1.656 59.867 58.200 0.019 0.000 0.949 1 S CB -0.262 62.950 63.200 0.020 0.000 0.766 1 S HN 2.040 nan 8.310 nan 0.000 0.517 2 A N 1.550 124.378 122.820 0.014 0.000 2.066 2 A HA 0.578 4.898 4.320 0.001 0.000 0.218 2 A C 1.382 178.974 177.584 0.015 0.000 1.157 2 A CA 0.603 52.648 52.037 0.013 0.000 0.670 2 A CB -1.048 17.959 19.000 0.011 0.000 0.804 2 A HN 0.845 nan 8.150 nan 0.000 0.453 3 A N -0.168 122.662 122.820 0.016 0.000 2.466 3 A HA 0.449 4.770 4.320 0.001 0.000 0.238 3 A C 0.222 177.819 177.584 0.022 0.000 1.074 3 A CA -0.308 51.740 52.037 0.018 0.000 0.774 3 A CB -0.235 18.776 19.000 0.017 0.000 1.015 3 A HN 0.406 nan 8.150 nan 0.000 0.498 4 I N 1.923 122.507 120.570 0.024 0.000 2.576 4 I HA 0.072 4.243 4.170 0.001 0.000 0.288 4 I C 0.583 176.722 176.117 0.036 0.000 1.126 4 I CA 0.827 62.143 61.300 0.027 0.000 1.362 4 I CB -0.238 37.779 38.000 0.027 0.000 1.419 4 I HN 0.540 nan 8.210 nan 0.000 0.533 5 R N 6.320 126.844 120.500 0.039 0.000 2.476 5 R HA 0.501 4.841 4.340 0.001 0.000 0.305 5 R C -0.986 175.347 176.300 0.055 0.000 0.965 5 R CA -1.001 55.132 56.100 0.054 0.000 0.867 5 R CB 1.992 32.326 30.300 0.057 0.000 1.176 5 R HN 0.332 nan 8.270 nan 0.000 0.447 6 K N 2.571 123.013 120.400 0.070 0.000 2.345 6 K HA 0.274 4.594 4.320 0.001 0.000 0.255 6 K C -0.793 175.862 176.600 0.092 0.000 0.934 6 K CA -0.760 55.561 56.287 0.057 0.000 0.801 6 K CB 2.634 35.157 32.500 0.039 0.000 1.137 6 K HN 0.415 nan 8.250 nan 0.000 0.424 7 K N 3.896 124.327 120.400 0.051 0.000 2.234 7 K HA 0.352 4.672 4.320 0.001 0.000 0.277 7 K C -0.881 175.728 176.600 0.015 0.000 1.038 7 K CA -0.556 55.760 56.287 0.048 0.000 0.888 7 K CB 0.812 33.243 32.500 -0.115 0.000 1.091 7 K HN 0.582 nan 8.250 nan 0.000 0.467 8 L N 5.098 126.393 121.223 0.119 0.000 2.307 8 L HA 0.511 4.851 4.340 0.001 0.000 0.284 8 L C -1.478 175.468 176.870 0.126 0.000 1.023 8 L CA -0.815 54.084 54.840 0.097 0.000 0.810 8 L CB 1.663 43.812 42.059 0.151 0.000 1.231 8 L HN 0.453 nan 8.230 nan 0.000 0.423 9 V N 6.316 126.264 119.914 0.055 0.000 2.540 9 V HA 0.433 4.553 4.120 0.001 0.000 0.302 9 V C -0.275 175.847 176.094 0.046 0.000 1.035 9 V CA -0.512 61.838 62.300 0.083 0.000 0.873 9 V CB 1.898 33.753 31.823 0.054 0.000 0.992 9 V HN 0.676 nan 8.190 nan 0.000 0.428 10 I N 6.371 126.959 120.570 0.029 0.000 2.354 10 I HA 0.742 4.912 4.170 0.001 0.000 0.292 10 I C -0.474 175.578 176.117 -0.108 0.000 0.989 10 I CA -0.364 60.902 61.300 -0.057 0.000 1.188 10 I CB 1.318 39.273 38.000 -0.075 0.000 1.342 10 I HN 0.599 nan 8.210 nan 0.000 0.457 11 V N 4.003 123.799 119.914 -0.196 0.000 3.102 11 V HA 1.117 5.237 4.120 0.001 0.000 0.312 11 V C -0.270 175.398 176.094 -0.710 0.000 1.135 11 V CA -0.015 62.033 62.300 -0.419 0.000 1.022 11 V CB 1.203 32.858 31.823 -0.281 0.000 1.056 11 V HN 1.117 nan 8.190 nan 0.000 0.436 12 G N 0.537 108.515 108.800 -1.370 0.000 2.347 12 G HA2 0.288 4.248 3.960 0.001 0.000 0.321 12 G HA3 0.288 4.248 3.960 0.001 0.000 0.321 12 G C -1.665 172.930 174.900 -0.508 0.000 1.412 12 G CA -0.588 43.803 45.100 -1.182 0.000 0.990 12 G HN 0.967 nan 8.290 nan 0.000 0.637 13 D N 0.097 120.535 120.400 0.063 0.000 2.449 13 D HA 0.434 5.075 4.640 0.001 0.000 0.236 13 D C 1.419 177.811 176.300 0.153 0.000 1.149 13 D CA 1.303 55.500 54.000 0.327 0.000 0.878 13 D CB 0.590 41.578 40.800 0.313 0.000 1.198 13 D HN 0.884 nan 8.370 nan 0.000 0.446 14 G N 0.392 109.305 108.800 0.189 0.000 2.287 14 G HA2 0.281 4.241 3.960 0.001 0.000 0.235 14 G HA3 0.281 4.241 3.960 0.001 0.000 0.235 14 G C 0.848 175.803 174.900 0.091 0.000 1.258 14 G CA 0.276 45.450 45.100 0.125 0.000 0.884 14 G HN 0.990 nan 8.290 nan 0.000 0.518 15 A N 0.103 122.956 122.820 0.054 0.000 3.021 15 A HA -0.280 4.040 4.320 0.001 0.000 0.257 15 A C 1.919 179.527 177.584 0.041 0.000 1.277 15 A CA 1.899 53.962 52.037 0.045 0.000 1.012 15 A CB -2.223 16.812 19.000 0.059 0.000 1.147 15 A HN 2.439 nan 8.150 nan 0.000 0.861 16 C N -1.714 117.603 119.300 0.029 0.000 2.576 16 C HA 0.549 5.010 4.460 0.001 0.000 0.267 16 C C 2.039 177.016 174.990 -0.023 0.000 1.364 16 C CA 0.695 59.722 59.018 0.015 0.000 1.723 16 C CB -1.051 26.703 27.740 0.024 0.000 1.778 16 C HN 2.620 nan 8.230 nan 0.000 0.572 17 G N 0.980 109.770 108.800 -0.017 0.000 2.134 17 G HA2 -0.217 3.744 3.960 0.001 0.000 0.209 17 G HA3 -0.217 3.744 3.960 0.001 0.000 0.209 17 G C 0.733 175.604 174.900 -0.048 0.000 0.993 17 G CA 0.385 45.477 45.100 -0.013 0.000 0.669 17 G HN 0.587 nan 8.290 nan 0.000 0.519 18 K N -0.318 120.034 120.400 -0.081 0.000 2.002 18 K HA -0.038 4.282 4.320 0.001 0.000 0.209 18 K C 2.588 179.099 176.600 -0.148 0.000 1.048 18 K CA 1.864 58.081 56.287 -0.116 0.000 0.930 18 K CB -0.381 32.038 32.500 -0.135 0.000 0.714 18 K HN 0.291 nan 8.250 nan 0.000 0.438 19 T N 1.092 115.555 114.554 -0.153 0.000 2.746 19 T HA -0.172 4.179 4.350 0.001 0.000 0.267 19 T C 2.183 176.756 174.700 -0.212 0.000 1.039 19 T CA 1.288 63.257 62.100 -0.217 0.000 1.142 19 T CB -0.478 68.312 68.868 -0.130 0.000 0.866 19 T HN 0.297 nan 8.240 nan 0.000 0.444 20 C N 0.925 120.148 119.300 -0.129 0.000 2.425 20 C HA 0.035 4.496 4.460 0.001 0.000 0.277 20 C C 2.622 177.598 174.990 -0.022 0.000 1.280 20 C CA 0.149 59.106 59.018 -0.101 0.000 1.744 20 C CB -1.364 26.372 27.740 -0.006 0.000 1.989 20 C HN 0.482 nan 8.230 nan 0.000 0.491 21 L N 0.634 121.852 121.223 -0.007 0.000 2.046 21 L HA -0.095 4.246 4.340 0.001 0.000 0.208 21 L C 2.297 179.184 176.870 0.028 0.000 1.077 21 L CA 1.855 56.728 54.840 0.056 0.000 0.747 21 L CB -0.648 41.442 42.059 0.053 0.000 0.896 21 L HN 0.307 nan 8.230 nan 0.000 0.432 22 L N -1.174 119.952 121.223 -0.161 0.000 2.093 22 L HA -0.220 4.121 4.340 0.001 0.000 0.208 22 L C 2.514 179.194 176.870 -0.317 0.000 1.085 22 L CA 1.368 55.978 54.840 -0.383 0.000 0.755 22 L CB -0.480 40.931 42.059 -1.081 0.000 0.904 22 L HN 0.290 nan 8.230 nan 0.000 0.435 23 I N -0.917 119.520 120.570 -0.222 0.000 2.202 23 I HA -0.231 3.940 4.170 0.001 0.000 0.242 23 I C 2.447 178.522 176.117 -0.069 0.000 1.091 23 I CA 0.893 62.168 61.300 -0.042 0.000 1.368 23 I CB -0.154 37.822 38.000 -0.040 0.000 1.058 23 I HN -0.007 nan 8.210 nan 0.000 0.410 24 V N 0.652 120.553 119.914 -0.022 0.000 2.407 24 V HA -0.302 3.819 4.120 0.001 0.000 0.248 24 V C 2.262 178.344 176.094 -0.020 0.000 1.055 24 V CA 1.890 64.206 62.300 0.025 0.000 1.049 24 V CB -0.679 31.222 31.823 0.130 0.000 0.662 24 V HN 0.383 nan 8.190 nan 0.000 0.455 25 F N 1.966 121.774 119.950 -0.238 0.000 2.146 25 F HA -0.180 4.348 4.527 0.000 0.000 0.298 25 F C 2.660 178.240 175.800 -0.367 0.000 1.096 25 F CA 1.771 59.528 58.000 -0.405 0.000 1.275 25 F CB -0.438 37.971 39.000 -0.985 0.000 1.008 25 F HN 0.249 nan 8.300 nan 0.000 0.480 26 S N -0.691 114.690 115.700 -0.531 0.000 2.414 26 S HA -0.050 4.420 4.470 0.001 0.000 0.227 26 S C 1.722 176.017 174.600 -0.508 0.000 1.022 26 S CA 0.845 58.587 58.200 -0.762 0.000 0.958 26 S CB -0.375 62.162 63.200 -1.104 0.000 0.797 26 S HN 0.495 nan 8.310 nan 0.000 0.493 27 K N 0.178 120.397 120.400 -0.301 0.000 2.380 27 K HA 0.200 4.520 4.320 0.001 0.000 0.198 27 K C -0.261 176.267 176.600 -0.120 0.000 1.070 27 K CA 0.333 56.516 56.287 -0.174 0.000 1.040 27 K CB 0.281 32.713 32.500 -0.113 0.000 0.903 27 K HN 0.198 nan 8.250 nan 0.000 0.549 28 D N 1.656 121.980 120.400 -0.127 0.000 3.012 28 D HA -0.196 4.444 4.640 0.001 0.000 0.222 28 D C -0.504 175.787 176.300 -0.014 0.000 1.167 28 D CA 1.206 55.166 54.000 -0.066 0.000 0.854 28 D CB -0.327 40.430 40.800 -0.073 0.000 1.107 28 D HN 0.346 nan 8.370 nan 0.000 0.421 29 Q N -0.036 119.763 119.800 -0.001 0.000 2.271 29 Q HA 0.338 4.678 4.340 0.001 0.000 0.268 29 Q C -1.145 174.898 176.000 0.072 0.000 1.021 29 Q CA -0.723 55.104 55.803 0.039 0.000 0.802 29 Q CB 1.327 30.071 28.738 0.011 0.000 1.282 29 Q HN 0.088 nan 8.270 nan 0.000 0.431 30 F N 6.374 126.314 119.950 -0.017 0.000 2.495 30 F HA 0.358 4.885 4.527 0.001 0.000 0.365 30 F C -1.877 173.917 175.800 -0.009 0.000 1.090 30 F CA -1.809 56.181 58.000 -0.016 0.000 1.235 30 F CB 0.934 39.926 39.000 -0.013 0.000 1.119 30 F HN 0.349 nan 8.300 nan 0.000 0.562 31 P HA 0.069 nan 4.420 nan 0.000 0.256 31 P C -0.208 176.820 177.300 -0.454 0.000 1.689 31 P CA 0.093 62.932 63.100 -0.435 0.000 1.124 31 P CB 1.122 32.580 31.700 -0.403 0.000 1.766 32 E N 2.748 122.897 120.200 -0.085 0.000 2.107 32 E HA -0.097 4.253 4.350 0.001 0.000 0.191 32 E C 1.410 178.046 176.600 0.060 0.000 0.982 32 E CA 1.314 57.786 56.400 0.120 0.000 0.809 32 E CB -0.696 29.133 29.700 0.215 0.000 0.756 32 E HN 0.110 nan 8.360 nan 0.000 0.459 33 V N -0.733 119.208 119.914 0.045 0.000 2.379 33 V HA -0.025 4.095 4.120 0.001 0.000 0.243 33 V C 0.361 176.534 176.094 0.131 0.000 1.035 33 V CA 1.477 63.823 62.300 0.077 0.000 1.035 33 V CB -0.217 31.649 31.823 0.071 0.000 0.673 33 V HN 0.340 nan 8.190 nan 0.000 0.457 34 Y N -0.968 119.296 120.300 -0.061 0.000 2.401 34 Y HA 0.559 5.109 4.550 0.000 0.000 0.330 34 Y C -0.884 174.957 175.900 -0.099 0.000 1.071 34 Y CA -1.145 56.918 58.100 -0.062 0.000 1.049 34 Y CB 1.737 40.171 38.460 -0.044 0.000 1.239 34 Y HN -0.182 nan 8.280 nan 0.000 0.437 35 V N 8.498 128.033 119.914 -0.632 0.000 2.385 35 V HA 0.326 4.447 4.120 0.001 0.000 0.269 35 V C -2.094 173.495 176.094 -0.842 0.000 1.043 35 V CA -1.768 60.193 62.300 -0.566 0.000 0.906 35 V CB 0.608 32.205 31.823 -0.376 0.000 0.995 35 V HN 0.680 nan 8.190 nan 0.000 0.467 36 P HA 0.089 nan 4.420 nan 0.000 0.265 36 P C 1.067 178.255 177.300 -0.188 0.000 1.193 36 P CA 0.269 63.230 63.100 -0.231 0.000 0.765 36 P CB 0.541 32.233 31.700 -0.013 0.000 0.823 37 T N 0.745 115.237 114.554 -0.103 0.000 2.821 37 T HA -0.009 4.341 4.350 0.001 0.000 0.267 37 T C 0.762 175.446 174.700 -0.027 0.000 1.046 37 T CA 1.029 63.092 62.100 -0.062 0.000 1.139 37 T CB 0.023 68.886 68.868 -0.008 0.000 0.871 37 T HN 0.166 nan 8.240 nan 0.000 0.454 38 V N 2.133 122.045 119.914 -0.003 0.000 2.326 38 V HA 0.411 4.531 4.120 0.001 0.000 0.281 38 V C -0.892 175.217 176.094 0.025 0.000 1.015 38 V CA -1.142 61.159 62.300 0.001 0.000 0.823 38 V CB 0.910 32.718 31.823 -0.026 0.000 1.009 38 V HN 0.304 nan 8.190 nan 0.000 0.436 39 F N 4.882 124.784 119.950 -0.079 0.000 2.421 39 F HA 0.449 4.977 4.527 0.000 0.000 0.358 39 F C 0.789 176.543 175.800 -0.077 0.000 1.115 39 F CA -0.227 57.729 58.000 -0.074 0.000 1.160 39 F CB 0.640 39.599 39.000 -0.069 0.000 1.123 39 F HN 0.464 nan 8.300 nan 0.000 0.508 40 E N 4.109 123.955 120.200 -0.591 0.000 2.331 40 E HA 0.064 4.415 4.350 0.001 0.000 0.272 40 E C -0.281 176.049 176.600 -0.451 0.000 1.036 40 E CA -0.540 55.615 56.400 -0.408 0.000 0.864 40 E CB 0.400 29.899 29.700 -0.335 0.000 1.035 40 E HN 0.544 nan 8.360 nan 0.000 0.408 41 N N 1.582 120.096 118.700 -0.311 0.000 2.292 41 N HA -0.117 4.623 4.740 0.001 0.000 0.258 41 N C -0.813 174.598 175.510 -0.165 0.000 1.261 41 N CA 0.806 53.666 53.050 -0.318 0.000 0.845 41 N CB -0.099 37.987 38.487 -0.667 0.000 1.064 41 N HN 0.420 nan 8.380 nan 0.000 0.471 42 Y N 1.181 121.412 120.300 -0.114 0.000 2.386 42 Y HA 0.426 4.976 4.550 0.001 0.000 0.334 42 Y C -1.168 174.755 175.900 0.038 0.000 1.002 42 Y CA -0.906 57.158 58.100 -0.060 0.000 1.068 42 Y CB 1.130 39.587 38.460 -0.006 0.000 1.203 42 Y HN 0.214 nan 8.280 nan 0.000 0.443 43 V N 6.190 125.884 119.914 -0.368 0.000 2.383 43 V HA 0.730 4.850 4.120 0.001 0.000 0.275 43 V C 0.059 176.018 176.094 -0.226 0.000 1.036 43 V CA -0.295 61.908 62.300 -0.161 0.000 0.889 43 V CB 0.848 32.591 31.823 -0.133 0.000 0.985 43 V HN 0.876 nan 8.190 nan 0.000 0.459 44 A N 4.067 126.964 122.820 0.127 0.000 2.312 44 A HA 0.624 4.944 4.320 0.001 0.000 0.326 44 A C -0.379 177.264 177.584 0.100 0.000 1.172 44 A CA -0.706 51.430 52.037 0.165 0.000 0.821 44 A CB 0.537 19.712 19.000 0.292 0.000 1.166 44 A HN 0.765 nan 8.150 nan 0.000 0.493 45 D N 1.650 122.077 120.400 0.045 0.000 2.280 45 D HA 0.430 5.070 4.640 0.001 0.000 0.243 45 D C -0.819 175.527 176.300 0.076 0.000 1.129 45 D CA 0.562 54.591 54.000 0.048 0.000 0.848 45 D CB 1.752 42.560 40.800 0.013 0.000 1.107 45 D HN 0.508 nan 8.370 nan 0.000 0.471 46 I N 0.789 121.422 120.570 0.105 0.000 2.769 46 I HA 0.234 4.404 4.170 0.001 0.000 0.298 46 I C -1.148 175.025 176.117 0.093 0.000 1.128 46 I CA -0.744 60.633 61.300 0.128 0.000 1.031 46 I CB 2.601 40.734 38.000 0.222 0.000 1.235 46 I HN 0.143 nan 8.210 nan 0.000 0.423 47 E N 6.246 126.495 120.200 0.082 0.000 2.165 47 E HA 0.552 4.902 4.350 0.001 0.000 0.266 47 E C -1.975 174.665 176.600 0.065 0.000 0.889 47 E CA -0.601 55.837 56.400 0.063 0.000 0.756 47 E CB 2.126 31.854 29.700 0.048 0.000 1.131 47 E HN 0.441 nan 8.360 nan 0.000 0.411 48 V N 4.800 124.748 119.914 0.058 0.000 2.577 48 V HA 0.150 4.270 4.120 0.001 0.000 0.303 48 V C -0.811 175.308 176.094 0.043 0.000 1.042 48 V CA -0.577 61.755 62.300 0.053 0.000 0.872 48 V CB 1.821 33.677 31.823 0.054 0.000 0.998 48 V HN 0.902 nan 8.190 nan 0.000 0.423 49 D N 4.326 124.751 120.400 0.041 0.000 2.751 49 D HA -0.193 4.448 4.640 0.001 0.000 0.233 49 D C 1.249 177.568 176.300 0.031 0.000 1.149 49 D CA 1.731 55.752 54.000 0.036 0.000 0.682 49 D CB -1.167 39.656 40.800 0.038 0.000 1.068 49 D HN 1.480 nan 8.370 nan 0.000 0.429 50 G N -0.802 108.016 108.800 0.031 0.000 2.162 50 G HA2 -0.379 3.582 3.960 0.001 0.000 0.260 50 G HA3 -0.379 3.582 3.960 0.001 0.000 0.260 50 G C 0.195 175.111 174.900 0.027 0.000 0.976 50 G CA 0.764 45.880 45.100 0.027 0.000 0.655 50 G HN 0.503 nan 8.290 nan 0.000 0.533 51 K N -0.125 120.293 120.400 0.030 0.000 2.206 51 K HA 0.539 4.859 4.320 0.001 0.000 0.264 51 K C -0.208 176.413 176.600 0.035 0.000 0.967 51 K CA -0.845 55.460 56.287 0.030 0.000 0.844 51 K CB 1.471 33.988 32.500 0.028 0.000 1.099 51 K HN 0.043 nan 8.250 nan 0.000 0.441 52 Q N 2.788 122.607 119.800 0.032 0.000 2.337 52 Q HA 0.233 4.573 4.340 0.001 0.000 0.255 52 Q C -1.225 174.798 176.000 0.039 0.000 0.997 52 Q CA -0.291 55.532 55.803 0.034 0.000 0.925 52 Q CB 0.864 29.618 28.738 0.026 0.000 1.212 52 Q HN 0.376 nan 8.270 nan 0.000 0.436 53 V N 3.825 123.770 119.914 0.051 0.000 2.628 53 V HA 0.403 4.523 4.120 0.001 0.000 0.306 53 V C -0.276 175.859 176.094 0.069 0.000 1.045 53 V CA -0.883 61.452 62.300 0.058 0.000 0.905 53 V CB 2.069 33.932 31.823 0.067 0.000 0.997 53 V HN 0.704 nan 8.190 nan 0.000 0.436 54 E N 3.316 123.555 120.200 0.065 0.000 2.014 54 E HA 0.355 4.705 4.350 0.001 0.000 0.275 54 E C -1.060 175.605 176.600 0.108 0.000 0.997 54 E CA -0.588 55.854 56.400 0.071 0.000 0.804 54 E CB 1.660 31.388 29.700 0.048 0.000 1.090 54 E HN 0.406 nan 8.360 nan 0.000 0.401 55 L N 3.172 124.485 121.223 0.151 0.000 2.255 55 L HA 0.389 4.729 4.340 0.001 0.000 0.289 55 L C -0.549 176.475 176.870 0.257 0.000 1.046 55 L CA -0.293 54.669 54.840 0.204 0.000 0.816 55 L CB 0.769 42.979 42.059 0.252 0.000 1.197 55 L HN 0.489 nan 8.230 nan 0.000 0.427 56 A N 6.494 129.479 122.820 0.273 0.000 2.301 56 A HA 0.647 4.968 4.320 0.001 0.000 0.298 56 A C -0.744 177.134 177.584 0.490 0.000 1.185 56 A CA -0.484 51.761 52.037 0.347 0.000 0.830 56 A CB 0.192 19.445 19.000 0.421 0.000 1.112 56 A HN 0.720 nan 8.150 nan 0.000 0.508 57 L N 2.246 123.743 121.223 0.456 0.000 2.287 57 L HA 0.428 4.768 4.340 0.001 0.000 0.287 57 L C -1.318 175.818 176.870 0.442 0.000 1.022 57 L CA -0.266 54.861 54.840 0.480 0.000 0.814 57 L CB 1.114 43.461 42.059 0.480 0.000 1.217 57 L HN 0.759 nan 8.230 nan 0.000 0.420 58 W N 2.319 123.722 121.300 0.172 0.000 2.475 58 W HA 0.335 4.995 4.660 0.001 0.000 0.320 58 W C 0.025 176.583 176.519 0.064 0.000 1.022 58 W CA -0.526 56.897 57.345 0.130 0.000 1.240 58 W CB 1.282 30.783 29.460 0.068 0.000 1.328 58 W HN 0.311 nan 8.180 nan 0.000 0.439 59 D N 1.559 122.106 120.400 0.246 0.000 2.313 59 D HA 0.459 5.100 4.640 0.001 0.000 0.247 59 D C 0.122 176.469 176.300 0.078 0.000 1.094 59 D CA 0.310 54.365 54.000 0.092 0.000 0.925 59 D CB 1.341 42.191 40.800 0.084 0.000 1.188 59 D HN 0.319 nan 8.370 nan 0.000 0.430 60 T N -1.309 113.245 114.554 0.000 0.000 2.916 60 T HA 0.760 5.110 4.350 0.001 0.000 0.292 60 T C -0.704 173.974 174.700 -0.035 0.000 1.064 60 T CA -1.066 61.020 62.100 -0.023 0.000 1.011 60 T CB 1.480 70.315 68.868 -0.056 0.000 1.152 60 T HN 0.320 nan 8.240 nan 0.000 0.510 61 A N 0.530 123.337 122.820 -0.022 0.000 2.280 61 A HA 0.672 4.992 4.320 0.001 0.000 0.320 61 A C 1.305 179.004 177.584 0.191 0.000 1.366 61 A CA -0.342 51.688 52.037 -0.011 0.000 0.938 61 A CB -0.157 18.679 19.000 -0.274 0.000 1.157 61 A HN 1.209 nan 8.150 nan 0.000 0.536 62 G N 1.564 110.488 108.800 0.207 0.000 2.572 62 G HA2 0.150 4.111 3.960 0.001 0.000 0.216 62 G HA3 0.150 4.111 3.960 0.001 0.000 0.216 62 G C 0.594 175.772 174.900 0.465 0.000 1.133 62 G CA 0.255 45.586 45.100 0.385 0.000 0.791 62 G HN 0.704 nan 8.290 nan 0.000 0.538 63 Q N 0.433 120.471 119.800 0.398 0.000 2.394 63 Q HA 0.281 4.621 4.340 0.001 0.000 0.248 63 Q C 1.206 177.302 176.000 0.159 0.000 0.992 63 Q CA -0.214 55.760 55.803 0.286 0.000 0.888 63 Q CB 0.915 29.820 28.738 0.278 0.000 1.257 63 Q HN 0.124 nan 8.270 nan 0.000 0.462 64 E N 1.167 121.391 120.200 0.040 0.000 2.160 64 E HA -0.220 4.131 4.350 0.001 0.000 0.195 64 E C 0.678 177.189 176.600 -0.149 0.000 0.991 64 E CA 1.213 57.592 56.400 -0.035 0.000 0.810 64 E CB 0.075 29.750 29.700 -0.042 0.000 0.742 64 E HN 0.616 nan 8.360 nan 0.000 0.466 65 D N -0.154 120.044 120.400 -0.337 0.000 2.271 65 D HA -0.162 4.479 4.640 0.001 0.000 0.207 65 D C 0.819 176.668 176.300 -0.752 0.000 0.983 65 D CA 1.002 54.633 54.000 -0.614 0.000 0.878 65 D CB -0.181 40.082 40.800 -0.895 0.000 0.920 65 D HN 0.355 nan 8.370 nan 0.000 0.479 66 Y N -0.138 120.193 120.300 0.051 0.000 2.607 66 Y HA 0.198 4.748 4.550 0.001 0.000 0.266 66 Y C 1.296 177.226 175.900 0.050 0.000 1.178 66 Y CA -0.596 57.533 58.100 0.048 0.000 1.226 66 Y CB 0.156 38.648 38.460 0.054 0.000 1.144 66 Y HN -0.205 nan 8.280 nan 0.000 0.528 67 D N 0.723 121.173 120.400 0.083 0.000 2.182 67 D HA -0.134 4.506 4.640 0.001 0.000 0.201 67 D C 1.848 178.192 176.300 0.074 0.000 0.986 67 D CA 1.266 55.314 54.000 0.079 0.000 0.847 67 D CB 0.061 40.877 40.800 0.027 0.000 0.942 67 D HN 0.375 nan 8.370 nan 0.000 0.467 68 R N -0.296 120.240 120.500 0.061 0.000 2.153 68 R HA 0.124 4.464 4.340 0.001 0.000 0.218 68 R C 2.238 178.568 176.300 0.049 0.000 1.072 68 R CA 0.393 56.527 56.100 0.056 0.000 0.990 68 R CB 0.051 30.379 30.300 0.045 0.000 0.889 68 R HN 0.219 nan 8.270 nan 0.000 0.452 69 L N -0.288 120.976 121.223 0.067 0.000 2.298 69 L HA 0.080 4.421 4.340 0.001 0.000 0.209 69 L C 2.599 179.462 176.870 -0.012 0.000 1.084 69 L CA 0.373 55.239 54.840 0.044 0.000 0.816 69 L CB -0.252 41.857 42.059 0.084 0.000 0.967 69 L HN 0.090 nan 8.230 nan 0.000 0.460 70 R N 1.045 121.546 120.500 0.001 0.000 2.117 70 R HA -0.171 4.169 4.340 0.001 0.000 0.243 70 R C -0.702 175.403 176.300 -0.326 0.000 1.143 70 R CA 1.626 57.670 56.100 -0.094 0.000 0.968 70 R CB -0.924 29.394 30.300 0.031 0.000 0.863 70 R HN 0.236 nan 8.270 nan 0.000 0.444 71 P HA -0.050 nan 4.420 nan 0.000 0.234 71 P C 0.411 177.487 177.300 -0.373 0.000 1.167 71 P CA 0.726 63.500 63.100 -0.543 0.000 0.763 71 P CB 0.082 31.186 31.700 -0.994 0.000 0.835 72 L N -1.323 119.772 121.223 -0.215 0.000 2.552 72 L HA -0.011 4.329 4.340 0.001 0.000 0.227 72 L C 1.947 178.751 176.870 -0.111 0.000 1.146 72 L CA 1.400 56.179 54.840 -0.101 0.000 0.858 72 L CB -1.224 40.819 42.059 -0.027 0.000 0.969 72 L HN -0.092 nan 8.230 nan 0.000 0.451 73 S N -1.807 113.744 115.700 -0.248 0.000 2.461 73 S HA -0.045 4.425 4.470 0.001 0.000 0.228 73 S C 1.615 176.008 174.600 -0.344 0.000 1.005 73 S CA 0.482 58.530 58.200 -0.253 0.000 0.942 73 S CB -0.257 62.741 63.200 -0.335 0.000 0.776 73 S HN 0.359 nan 8.310 nan 0.000 0.514 74 Y N 1.348 121.549 120.300 -0.164 0.000 2.395 74 Y HA 0.194 4.745 4.550 0.001 0.000 0.293 74 Y C -1.825 173.986 175.900 -0.147 0.000 1.123 74 Y CA -1.479 56.535 58.100 -0.144 0.000 1.227 74 Y CB -1.953 36.470 38.460 -0.063 0.000 1.012 74 Y HN 0.142 nan 8.280 nan 0.000 0.552 75 P HA -0.039 nan 4.420 nan 0.000 0.262 75 P C -0.058 177.182 177.300 -0.099 0.000 1.182 75 P CA 1.083 64.172 63.100 -0.018 0.000 0.761 75 P CB 0.238 31.928 31.700 -0.017 0.000 0.795 76 D N -0.420 119.945 120.400 -0.058 0.000 2.945 76 D HA -0.131 4.510 4.640 0.001 0.000 0.225 76 D C -0.483 175.750 176.300 -0.112 0.000 1.158 76 D CA 1.061 55.018 54.000 -0.072 0.000 0.805 76 D CB -1.945 38.819 40.800 -0.061 0.000 1.098 76 D HN 0.336 nan 8.370 nan 0.000 0.426 77 T N 0.875 115.364 114.554 -0.109 0.000 2.870 77 T HA 0.088 4.438 4.350 0.001 0.000 0.300 77 T C 1.233 175.895 174.700 -0.064 0.000 0.989 77 T CA -0.148 61.885 62.100 -0.111 0.000 1.139 77 T CB 1.238 70.078 68.868 -0.047 0.000 0.920 77 T HN -0.005 nan 8.240 nan 0.000 0.537 78 D N 1.313 121.676 120.400 -0.060 0.000 2.338 78 D HA 0.156 4.796 4.640 0.001 0.000 0.208 78 D C 0.443 176.708 176.300 -0.059 0.000 0.997 78 D CA 0.496 54.468 54.000 -0.047 0.000 0.880 78 D CB 0.720 41.500 40.800 -0.033 0.000 0.980 78 D HN 0.293 nan 8.370 nan 0.000 0.509 79 V N 1.080 120.960 119.914 -0.058 0.000 2.969 79 V HA 0.300 4.420 4.120 0.001 0.000 0.304 79 V C -1.924 174.138 176.094 -0.053 0.000 1.192 79 V CA -0.805 61.448 62.300 -0.078 0.000 0.962 79 V CB 2.755 34.505 31.823 -0.122 0.000 1.045 79 V HN -0.171 nan 8.190 nan 0.000 0.428 80 I N 6.262 126.802 120.570 -0.051 0.000 2.404 80 I HA 0.449 4.619 4.170 0.001 0.000 0.293 80 I C -0.448 175.627 176.117 -0.069 0.000 0.992 80 I CA -0.533 60.752 61.300 -0.025 0.000 1.149 80 I CB 1.799 39.809 38.000 0.016 0.000 1.315 80 I HN 0.482 nan 8.210 nan 0.000 0.446 81 L N 6.601 127.765 121.223 -0.099 0.000 2.262 81 L HA 0.470 4.810 4.340 0.001 0.000 0.288 81 L C -0.027 176.776 176.870 -0.112 0.000 1.035 81 L CA -0.161 54.586 54.840 -0.154 0.000 0.820 81 L CB 1.267 43.170 42.059 -0.260 0.000 1.204 81 L HN 0.510 nan 8.230 nan 0.000 0.424 82 M N 4.197 123.757 119.600 -0.066 0.000 2.101 82 M HA 0.399 4.880 4.480 0.001 0.000 0.340 82 M C -1.255 175.029 176.300 -0.027 0.000 1.057 82 M CA -0.207 55.065 55.300 -0.046 0.000 0.984 82 M CB 0.940 33.572 32.600 0.054 0.000 1.560 82 M HN 0.620 nan 8.290 nan 0.000 0.435 83 C N 5.634 124.868 119.300 -0.110 0.000 2.435 83 C HA 0.816 5.276 4.460 0.001 0.000 0.333 83 C C -0.370 174.640 174.990 0.034 0.000 1.202 83 C CA -0.669 58.286 59.018 -0.105 0.000 1.830 83 C CB 0.769 28.399 27.740 -0.184 0.000 2.326 83 C HN 0.898 nan 8.230 nan 0.000 0.507 84 F N -0.027 119.917 119.950 -0.009 0.000 2.675 84 F HA 0.813 5.340 4.527 0.001 0.000 0.324 84 F C -0.295 175.522 175.800 0.029 0.000 1.106 84 F CA -0.834 57.182 58.000 0.027 0.000 0.970 84 F CB 1.085 40.128 39.000 0.071 0.000 1.385 84 F HN 0.418 nan 8.300 nan 0.000 0.489 85 S N 0.757 116.528 115.700 0.119 0.000 2.451 85 S HA 0.468 4.938 4.470 0.001 0.000 0.301 85 S C 0.759 175.472 174.600 0.188 0.000 1.116 85 S CA -0.748 57.459 58.200 0.012 0.000 1.093 85 S CB 0.664 63.899 63.200 0.058 0.000 1.017 85 S HN 0.727 nan 8.310 nan 0.000 0.482 86 I N 2.716 123.327 120.570 0.069 0.000 2.423 86 I HA -0.147 4.023 4.170 0.001 0.000 0.254 86 I C 1.774 177.979 176.117 0.147 0.000 1.151 86 I CA 1.281 62.689 61.300 0.180 0.000 1.421 86 I CB -0.151 37.905 38.000 0.094 0.000 1.079 86 I HN 0.733 nan 8.210 nan 0.000 0.431 87 D N -0.498 119.963 120.400 0.102 0.000 2.319 87 D HA -0.041 4.599 4.640 0.001 0.000 0.230 87 D C 0.591 176.944 176.300 0.090 0.000 1.094 87 D CA 0.223 54.272 54.000 0.081 0.000 0.856 87 D CB 0.204 41.041 40.800 0.060 0.000 0.915 87 D HN 0.090 nan 8.370 nan 0.000 0.517 88 S N 0.426 116.204 115.700 0.130 0.000 2.383 88 S HA 0.378 4.848 4.470 0.001 0.000 0.196 88 S C -2.171 172.508 174.600 0.132 0.000 1.364 88 S CA -1.161 57.112 58.200 0.122 0.000 1.212 88 S CB 1.505 64.781 63.200 0.128 0.000 1.171 88 S HN -0.264 nan 8.310 nan 0.000 0.456 89 P HA -0.112 nan 4.420 nan 0.000 0.216 89 P C 0.818 178.136 177.300 0.031 0.000 1.150 89 P CA 1.235 64.356 63.100 0.035 0.000 0.843 89 P CB 0.137 31.847 31.700 0.017 0.000 0.787 90 D N -0.749 119.682 120.400 0.052 0.000 2.123 90 D HA -0.152 4.488 4.640 0.001 0.000 0.196 90 D C 2.118 178.473 176.300 0.091 0.000 0.992 90 D CA 1.959 55.994 54.000 0.057 0.000 0.833 90 D CB -0.894 39.943 40.800 0.060 0.000 0.954 90 D HN 0.245 nan 8.370 nan 0.000 0.455 91 S N 0.183 115.965 115.700 0.137 0.000 2.382 91 S HA -0.142 4.328 4.470 0.001 0.000 0.228 91 S C 1.992 176.709 174.600 0.196 0.000 1.027 91 S CA 0.625 58.950 58.200 0.209 0.000 0.991 91 S CB -0.521 62.830 63.200 0.251 0.000 0.823 91 S HN 0.221 nan 8.310 nan 0.000 0.469 92 L N 1.951 123.210 121.223 0.059 0.000 2.056 92 L HA 0.080 4.420 4.340 0.001 0.000 0.207 92 L C 2.523 179.325 176.870 -0.115 0.000 1.078 92 L CA 2.152 56.852 54.840 -0.234 0.000 0.749 92 L CB -0.995 40.743 42.059 -0.534 0.000 0.901 92 L HN 0.259 nan 8.230 nan 0.000 0.433 93 E N 0.310 120.482 120.200 -0.047 0.000 2.118 93 E HA -0.247 4.103 4.350 0.001 0.000 0.195 93 E C 1.912 178.520 176.600 0.014 0.000 0.992 93 E CA 1.699 58.083 56.400 -0.026 0.000 0.804 93 E CB -0.487 29.204 29.700 -0.016 0.000 0.741 93 E HN 0.686 nan 8.360 nan 0.000 0.458 94 N N -0.464 118.280 118.700 0.073 0.000 2.573 94 N HA -0.085 4.656 4.740 0.001 0.000 0.187 94 N C 1.210 176.830 175.510 0.184 0.000 1.107 94 N CA 0.127 53.237 53.050 0.101 0.000 0.918 94 N CB 0.095 38.689 38.487 0.178 0.000 0.966 94 N HN 0.165 nan 8.380 nan 0.000 0.448 95 I N 1.691 122.377 120.570 0.193 0.000 2.133 95 I HA -0.139 4.031 4.170 0.001 0.000 0.238 95 I C -0.635 175.566 176.117 0.141 0.000 1.074 95 I CA 1.489 62.930 61.300 0.235 0.000 1.342 95 I CB -2.189 35.889 38.000 0.129 0.000 1.053 95 I HN 0.086 nan 8.210 nan 0.000 0.404 96 P HA -0.139 nan 4.420 nan 0.000 0.222 96 P C 1.434 178.736 177.300 0.004 0.000 1.153 96 P CA 1.437 64.552 63.100 0.024 0.000 0.798 96 P CB 0.190 31.886 31.700 -0.007 0.000 0.796 97 E N 0.423 120.614 120.200 -0.014 0.000 2.051 97 E HA -0.112 4.239 4.350 0.001 0.000 0.189 97 E C 2.190 178.725 176.600 -0.107 0.000 0.979 97 E CA 1.226 57.594 56.400 -0.054 0.000 0.803 97 E CB -0.137 29.530 29.700 -0.054 0.000 0.761 97 E HN 0.083 nan 8.360 nan 0.000 0.451 98 K N -1.638 118.654 120.400 -0.180 0.000 2.309 98 K HA 0.045 4.365 4.320 0.001 0.000 0.210 98 K C 1.904 178.303 176.600 -0.335 0.000 1.114 98 K CA 0.239 56.292 56.287 -0.390 0.000 0.912 98 K CB -0.355 31.711 32.500 -0.723 0.000 1.198 98 K HN 0.115 nan 8.250 nan 0.000 0.471 99 W N 1.502 122.845 121.300 0.072 0.000 2.407 99 W HA -0.044 4.616 4.660 0.001 0.000 0.305 99 W C 2.238 178.800 176.519 0.071 0.000 1.196 99 W CA 1.143 58.544 57.345 0.092 0.000 1.311 99 W CB -0.447 29.074 29.460 0.102 0.000 1.135 99 W HN 0.091 nan 8.180 nan 0.000 0.514 100 T N 0.721 115.421 114.554 0.243 0.000 2.652 100 T HA -0.167 4.183 4.350 0.001 0.000 0.267 100 T C -0.694 174.060 174.700 0.090 0.000 1.039 100 T CA 1.812 63.999 62.100 0.146 0.000 1.153 100 T CB -1.735 67.194 68.868 0.101 0.000 0.863 100 T HN -0.058 nan 8.240 nan 0.000 0.428 101 P HA -0.077 nan 4.420 nan 0.000 0.215 101 P C 1.450 178.779 177.300 0.048 0.000 1.153 101 P CA 1.130 64.242 63.100 0.021 0.000 0.853 101 P CB -0.021 31.666 31.700 -0.021 0.000 0.788 102 E N -0.371 119.882 120.200 0.089 0.000 2.051 102 E HA -0.147 4.204 4.350 0.001 0.000 0.192 102 E C 1.821 178.527 176.600 0.177 0.000 0.991 102 E CA 1.236 57.757 56.400 0.202 0.000 0.799 102 E CB -0.402 29.461 29.700 0.271 0.000 0.748 102 E HN -0.074 nan 8.360 nan 0.000 0.449 103 V N 1.351 121.325 119.914 0.100 0.000 2.358 103 V HA -0.204 3.917 4.120 0.001 0.000 0.246 103 V C 2.306 178.364 176.094 -0.061 0.000 1.047 103 V CA 1.576 63.838 62.300 -0.064 0.000 1.035 103 V CB -0.389 31.455 31.823 0.035 0.000 0.658 103 V HN 0.185 nan 8.190 nan 0.000 0.452 104 K N -0.344 120.056 120.400 0.001 0.000 2.097 104 K HA -0.210 4.110 4.320 0.001 0.000 0.206 104 K C 2.054 178.624 176.600 -0.051 0.000 1.049 104 K CA 1.807 58.084 56.287 -0.017 0.000 0.933 104 K CB -0.652 31.851 32.500 0.005 0.000 0.717 104 K HN 0.675 nan 8.250 nan 0.000 0.442 105 H N -0.468 118.507 119.070 -0.159 0.000 2.299 105 H HA -0.033 4.523 4.556 0.001 0.000 0.302 105 H C 1.520 176.614 175.328 -0.390 0.000 1.078 105 H CA 1.835 57.699 56.048 -0.307 0.000 1.323 105 H CB -0.144 29.355 29.762 -0.439 0.000 1.381 105 H HN 0.076 nan 8.280 nan 0.000 0.498 106 F N -1.086 118.737 119.950 -0.212 0.000 2.615 106 F HA 0.151 4.678 4.527 0.001 0.000 0.297 106 F C 1.039 176.695 175.800 -0.240 0.000 1.124 106 F CA 0.232 58.081 58.000 -0.252 0.000 1.451 106 F CB 0.370 39.253 39.000 -0.194 0.000 1.103 106 F HN 0.157 nan 8.300 nan 0.000 0.569 107 C N 1.870 121.105 119.300 -0.108 0.000 3.290 107 C HA 0.322 4.782 4.460 0.001 0.000 0.206 107 C C -2.228 172.717 174.990 -0.075 0.000 1.639 107 C CA -1.610 57.356 59.018 -0.087 0.000 1.408 107 C CB -0.957 26.713 27.740 -0.116 0.000 2.197 107 C HN -0.041 nan 8.230 nan 0.000 0.508 108 P HA 0.134 nan 4.420 nan 0.000 0.268 108 P C 0.235 177.512 177.300 -0.040 0.000 1.204 108 P CA 1.076 64.136 63.100 -0.066 0.000 0.768 108 P CB 0.446 32.097 31.700 -0.082 0.000 0.842 109 N N -1.197 117.489 118.700 -0.023 0.000 2.828 109 N HA -0.119 4.621 4.740 0.001 0.000 0.248 109 N C -0.386 175.120 175.510 -0.006 0.000 1.044 109 N CA 0.633 53.678 53.050 -0.008 0.000 0.851 109 N CB -2.085 36.396 38.487 -0.010 0.000 1.136 109 N HN 0.233 nan 8.380 nan 0.000 0.572 110 V N 2.889 122.795 119.914 -0.015 0.000 2.461 110 V HA 0.279 4.400 4.120 0.001 0.000 0.275 110 V C -1.457 174.633 176.094 -0.007 0.000 1.047 110 V CA -1.050 61.238 62.300 -0.019 0.000 0.955 110 V CB 1.259 33.064 31.823 -0.029 0.000 0.988 110 V HN 0.005 nan 8.190 nan 0.000 0.471 111 P HA 0.299 nan 4.420 nan 0.000 0.271 111 P C -0.777 176.518 177.300 -0.008 0.000 1.216 111 P CA 0.003 63.107 63.100 0.006 0.000 0.776 111 P CB 1.007 32.654 31.700 -0.088 0.000 0.881 112 I N 3.454 124.057 120.570 0.055 0.000 2.406 112 I HA 0.306 4.476 4.170 0.001 0.000 0.290 112 I C 0.233 176.400 176.117 0.083 0.000 0.999 112 I CA -0.991 60.339 61.300 0.049 0.000 1.124 112 I CB 1.545 39.588 38.000 0.072 0.000 1.289 112 I HN 0.082 nan 8.210 nan 0.000 0.441 113 I N 6.783 127.366 120.570 0.020 0.000 2.312 113 I HA 0.227 4.398 4.170 0.001 0.000 0.290 113 I C -0.184 175.957 176.117 0.041 0.000 1.008 113 I CA -0.709 60.612 61.300 0.035 0.000 1.226 113 I CB 1.210 39.164 38.000 -0.075 0.000 1.371 113 I HN 0.371 nan 8.210 nan 0.000 0.468 114 L N 8.644 129.948 121.223 0.135 0.000 2.361 114 L HA 0.308 4.649 4.340 0.001 0.000 0.278 114 L C -0.335 176.627 176.870 0.154 0.000 1.113 114 L CA 0.251 55.225 54.840 0.224 0.000 0.849 114 L CB 0.829 43.113 42.059 0.375 0.000 1.155 114 L HN 0.320 nan 8.230 nan 0.000 0.452 115 V N 5.020 124.945 119.914 0.019 0.000 2.409 115 V HA 0.556 4.677 4.120 0.001 0.000 0.291 115 V C 0.625 176.449 176.094 -0.450 0.000 1.020 115 V CA -0.534 61.632 62.300 -0.222 0.000 0.848 115 V CB 1.352 33.017 31.823 -0.263 0.000 0.990 115 V HN 0.881 nan 8.190 nan 0.000 0.430 116 G N 3.757 112.209 108.800 -0.579 0.000 2.350 116 G HA2 0.361 4.322 3.960 0.001 0.000 0.306 116 G HA3 0.361 4.322 3.960 0.001 0.000 0.306 116 G C -0.194 174.390 174.900 -0.526 0.000 1.094 116 G CA -0.360 44.168 45.100 -0.954 0.000 0.953 116 G HN 0.573 nan 8.290 nan 0.000 0.420 117 N N 1.066 119.475 118.700 -0.485 0.000 2.434 117 N HA 0.289 5.029 4.740 0.001 0.000 0.266 117 N C 0.504 175.917 175.510 -0.162 0.000 1.223 117 N CA -0.375 52.524 53.050 -0.251 0.000 0.972 117 N CB 0.786 39.160 38.487 -0.188 0.000 1.207 117 N HN 0.568 nan 8.380 nan 0.000 0.525 118 K N -0.671 119.670 120.400 -0.099 0.000 3.117 118 K HA -0.221 4.100 4.320 0.001 0.000 0.269 118 K C 0.652 177.219 176.600 -0.054 0.000 1.098 118 K CA 0.673 56.922 56.287 -0.063 0.000 0.785 118 K CB -1.303 31.181 32.500 -0.028 0.000 1.242 118 K HN 0.706 nan 8.250 nan 0.000 0.491 119 K N 0.633 120.992 120.400 -0.068 0.000 2.283 119 K HA -0.159 4.162 4.320 0.001 0.000 0.202 119 K C 1.240 177.821 176.600 -0.031 0.000 1.048 119 K CA 1.816 58.078 56.287 -0.042 0.000 0.948 119 K CB -0.054 32.416 32.500 -0.051 0.000 0.742 119 K HN 0.397 nan 8.250 nan 0.000 0.458 120 D N 1.523 121.893 120.400 -0.050 0.000 2.351 120 D HA -0.181 4.460 4.640 0.001 0.000 0.216 120 D C 1.571 177.856 176.300 -0.025 0.000 0.968 120 D CA 0.737 54.708 54.000 -0.048 0.000 0.899 120 D CB -0.059 40.690 40.800 -0.084 0.000 0.907 120 D HN 0.388 nan 8.370 nan 0.000 0.514 121 L N -0.207 121.009 121.223 -0.011 0.000 2.607 121 L HA 0.190 4.531 4.340 0.001 0.000 0.228 121 L C 2.652 179.536 176.870 0.022 0.000 1.123 121 L CA -0.275 54.572 54.840 0.012 0.000 0.890 121 L CB -0.127 41.946 42.059 0.024 0.000 1.103 121 L HN -0.073 nan 8.230 nan 0.000 0.468 122 R N 1.417 121.929 120.500 0.020 0.000 2.105 122 R HA -0.170 4.170 4.340 0.001 0.000 0.239 122 R C 0.880 177.196 176.300 0.026 0.000 1.135 122 R CA 2.071 58.189 56.100 0.030 0.000 0.967 122 R CB 0.007 30.327 30.300 0.034 0.000 0.861 122 R HN 0.400 nan 8.270 nan 0.000 0.442 123 N N -0.120 118.592 118.700 0.019 0.000 2.204 123 N HA 0.036 4.776 4.740 0.001 0.000 0.219 123 N C -1.165 174.357 175.510 0.020 0.000 1.151 123 N CA -0.232 52.829 53.050 0.017 0.000 0.867 123 N CB 0.688 39.183 38.487 0.013 0.000 1.043 123 N HN 0.214 nan 8.380 nan 0.000 0.516 124 D N 0.491 120.906 120.400 0.025 0.000 2.383 124 D HA -0.012 4.628 4.640 0.001 0.000 0.252 124 D C 1.173 177.501 176.300 0.046 0.000 1.166 124 D CA 0.024 54.047 54.000 0.038 0.000 0.879 124 D CB 0.971 41.801 40.800 0.050 0.000 1.164 124 D HN 0.005 nan 8.370 nan 0.000 0.462 125 E N 2.464 122.696 120.200 0.054 0.000 2.072 125 E HA -0.235 4.115 4.350 0.001 0.000 0.191 125 E C 1.458 178.098 176.600 0.066 0.000 0.985 125 E CA 1.493 57.922 56.400 0.049 0.000 0.801 125 E CB -0.212 29.515 29.700 0.045 0.000 0.750 125 E HN 0.746 nan 8.360 nan 0.000 0.452 126 H N -0.768 118.307 119.070 0.009 0.000 2.352 126 H HA -0.077 4.479 4.556 0.001 0.000 0.299 126 H C 1.813 177.150 175.328 0.014 0.000 1.097 126 H CA 2.434 58.489 56.048 0.011 0.000 1.311 126 H CB -0.352 29.416 29.762 0.011 0.000 1.377 126 H HN 0.140 nan 8.280 nan 0.000 0.504 127 T N 0.491 115.039 114.554 -0.009 0.000 2.708 127 T HA -0.161 4.189 4.350 0.001 0.000 0.266 127 T C 2.053 176.708 174.700 -0.074 0.000 1.037 127 T CA 1.380 63.448 62.100 -0.053 0.000 1.146 127 T CB -0.245 68.642 68.868 0.031 0.000 0.865 127 T HN 0.334 nan 8.240 nan 0.000 0.435 128 R N 0.755 121.235 120.500 -0.034 0.000 2.096 128 R HA -0.116 4.224 4.340 0.001 0.000 0.240 128 R C 2.604 178.874 176.300 -0.051 0.000 1.139 128 R CA 1.573 57.657 56.100 -0.027 0.000 0.952 128 R CB -0.111 30.185 30.300 -0.006 0.000 0.854 128 R HN 0.329 nan 8.270 nan 0.000 0.436 129 R N -0.151 120.303 120.500 -0.076 0.000 2.073 129 R HA -0.097 4.243 4.340 0.001 0.000 0.234 129 R C 2.289 178.522 176.300 -0.111 0.000 1.134 129 R CA 1.417 57.469 56.100 -0.080 0.000 0.952 129 R CB -0.148 30.106 30.300 -0.077 0.000 0.850 129 R HN 0.238 nan 8.270 nan 0.000 0.433 130 E N 0.770 120.848 120.200 -0.204 0.000 2.072 130 E HA -0.149 4.201 4.350 0.001 0.000 0.191 130 E C 2.110 178.656 176.600 -0.091 0.000 0.985 130 E CA 0.988 57.279 56.400 -0.182 0.000 0.801 130 E CB -0.104 29.420 29.700 -0.295 0.000 0.750 130 E HN 0.347 nan 8.360 nan 0.000 0.452 131 L N 0.333 121.512 121.223 -0.074 0.000 2.109 131 L HA -0.088 4.253 4.340 0.001 0.000 0.207 131 L C 2.487 179.343 176.870 -0.025 0.000 1.086 131 L CA 0.864 55.684 54.840 -0.033 0.000 0.760 131 L CB -0.463 41.586 42.059 -0.018 0.000 0.910 131 L HN 0.048 nan 8.230 nan 0.000 0.437 132 A N 0.351 123.153 122.820 -0.030 0.000 1.940 132 A HA -0.253 4.067 4.320 0.001 0.000 0.219 132 A C 2.274 179.848 177.584 -0.017 0.000 1.176 132 A CA 1.772 53.797 52.037 -0.020 0.000 0.631 132 A CB -0.367 18.621 19.000 -0.020 0.000 0.814 132 A HN 0.341 nan 8.150 nan 0.000 0.446 133 K N -0.936 119.451 120.400 -0.023 0.000 2.063 133 K HA -0.094 4.226 4.320 0.001 0.000 0.208 133 K C 1.384 177.979 176.600 -0.009 0.000 1.048 133 K CA 1.792 58.070 56.287 -0.015 0.000 0.928 133 K CB -0.257 32.232 32.500 -0.018 0.000 0.713 133 K HN 0.537 nan 8.250 nan 0.000 0.442 134 M N 1.000 120.595 119.600 -0.009 0.000 2.530 134 M HA 0.094 4.574 4.480 0.001 0.000 0.231 134 M C -0.582 175.716 176.300 -0.003 0.000 1.180 134 M CA 0.153 55.451 55.300 -0.004 0.000 0.985 134 M CB 0.548 33.148 32.600 -0.000 0.000 1.623 134 M HN -0.080 nan 8.290 nan 0.000 0.475 135 K N 0.676 121.073 120.400 -0.005 0.000 3.035 135 K HA -0.179 4.142 4.320 0.001 0.000 0.262 135 K C -0.633 175.965 176.600 -0.004 0.000 1.024 135 K CA 0.879 57.163 56.287 -0.005 0.000 0.748 135 K CB -2.060 30.438 32.500 -0.004 0.000 1.247 135 K HN 0.584 nan 8.250 nan 0.000 0.482 136 Q N -0.091 119.707 119.800 -0.004 0.000 2.572 136 Q HA 0.583 4.923 4.340 0.001 0.000 0.284 136 Q C 0.035 176.036 176.000 0.000 0.000 1.091 136 Q CA -0.991 54.812 55.803 -0.000 0.000 0.840 136 Q CB 2.217 30.957 28.738 0.004 0.000 1.433 136 Q HN 0.363 nan 8.270 nan 0.000 0.471 137 E N -0.922 119.281 120.200 0.006 0.000 2.430 137 E HA 0.507 4.857 4.350 0.001 0.000 0.279 137 E C -2.875 173.739 176.600 0.024 0.000 1.003 137 E CA -2.225 54.181 56.400 0.010 0.000 0.801 137 E CB 1.440 31.145 29.700 0.008 0.000 1.313 137 E HN 0.162 nan 8.360 nan 0.000 0.459 138 P HA 0.003 nan 4.420 nan 0.000 0.268 138 P C -0.415 176.924 177.300 0.064 0.000 1.208 138 P CA -0.321 62.812 63.100 0.055 0.000 0.777 138 P CB 0.457 32.188 31.700 0.051 0.000 0.875 139 V N 3.263 123.239 119.914 0.103 0.000 2.599 139 V HA -0.044 4.076 4.120 0.001 0.000 0.300 139 V C 0.908 177.069 176.094 0.111 0.000 1.034 139 V CA 0.461 62.828 62.300 0.110 0.000 1.115 139 V CB -0.458 31.502 31.823 0.228 0.000 0.934 139 V HN 0.460 nan 8.190 nan 0.000 0.485 140 K N 6.245 126.685 120.400 0.067 0.000 2.185 140 K HA 0.270 4.591 4.320 0.001 0.000 0.271 140 K C -1.656 174.996 176.600 0.085 0.000 1.013 140 K CA -1.483 54.841 56.287 0.062 0.000 0.943 140 K CB 0.846 33.361 32.500 0.025 0.000 0.998 140 K HN 0.312 nan 8.250 nan 0.000 0.468 141 P HA -0.192 nan 4.420 nan 0.000 0.216 141 P C 0.277 177.613 177.300 0.060 0.000 1.150 141 P CA 1.339 64.541 63.100 0.169 0.000 0.843 141 P CB 0.290 32.081 31.700 0.152 0.000 0.787 142 E N -0.201 120.008 120.200 0.014 0.000 2.110 142 E HA -0.182 4.168 4.350 0.001 0.000 0.193 142 E C 1.898 178.436 176.600 -0.103 0.000 0.988 142 E CA 1.147 57.524 56.400 -0.038 0.000 0.804 142 E CB -0.778 28.910 29.700 -0.020 0.000 0.745 142 E HN 0.445 nan 8.360 nan 0.000 0.458 143 E N -0.133 120.010 120.200 -0.094 0.000 2.106 143 E HA -0.086 4.264 4.350 0.001 0.000 0.192 143 E C 2.188 178.633 176.600 -0.258 0.000 0.984 143 E CA 0.903 57.219 56.400 -0.140 0.000 0.806 143 E CB -0.237 29.403 29.700 -0.101 0.000 0.750 143 E HN 0.380 nan 8.360 nan 0.000 0.458 144 G N 1.193 109.798 108.800 -0.324 0.000 2.421 144 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 144 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 144 G C 1.555 175.761 174.900 -1.156 0.000 1.171 144 G CA 0.367 45.035 45.100 -0.721 0.000 0.775 144 G HN 0.072 nan 8.290 nan 0.000 0.543 145 R N 0.209 120.127 120.500 -0.970 0.000 2.091 145 R HA -0.081 4.259 4.340 0.001 0.000 0.238 145 R C 2.250 178.388 176.300 -0.270 0.000 1.136 145 R CA 1.574 57.376 56.100 -0.496 0.000 0.959 145 R CB -0.255 29.945 30.300 -0.166 0.000 0.856 145 R HN 0.253 nan 8.270 nan 0.000 0.437 146 D N 0.284 120.545 120.400 -0.230 0.000 2.117 146 D HA -0.173 4.467 4.640 0.001 0.000 0.197 146 D C 1.721 177.935 176.300 -0.143 0.000 0.987 146 D CA 1.107 55.019 54.000 -0.147 0.000 0.829 146 D CB -0.162 40.565 40.800 -0.123 0.000 0.961 146 D HN 0.030 nan 8.370 nan 0.000 0.460 147 M N 1.038 120.523 119.600 -0.193 0.000 2.108 147 M HA -0.103 4.377 4.480 0.001 0.000 0.261 147 M C 1.913 178.160 176.300 -0.088 0.000 1.066 147 M CA 1.442 56.652 55.300 -0.150 0.000 1.107 147 M CB -0.491 31.986 32.600 -0.205 0.000 1.356 147 M HN -0.002 nan 8.290 nan 0.000 0.406 148 A N 0.196 122.955 122.820 -0.101 0.000 1.908 148 A HA -0.212 4.109 4.320 0.001 0.000 0.218 148 A C 1.973 179.556 177.584 -0.003 0.000 1.181 148 A CA 2.160 54.198 52.037 0.002 0.000 0.627 148 A CB -1.042 17.994 19.000 0.059 0.000 0.818 148 A HN 0.654 nan 8.150 nan 0.000 0.445 149 N N -0.447 118.232 118.700 -0.037 0.000 2.084 149 N HA -0.170 4.571 4.740 0.001 0.000 0.190 149 N C 1.816 177.311 175.510 -0.025 0.000 1.030 149 N CA 1.552 54.584 53.050 -0.030 0.000 0.849 149 N CB -0.536 37.925 38.487 -0.042 0.000 1.012 149 N HN 0.600 nan 8.380 nan 0.000 0.423 150 R N 1.340 121.819 120.500 -0.035 0.000 2.112 150 R HA -0.114 4.227 4.340 0.001 0.000 0.242 150 R C 2.081 178.374 176.300 -0.011 0.000 1.137 150 R CA 1.704 57.787 56.100 -0.029 0.000 0.944 150 R CB -0.367 29.908 30.300 -0.042 0.000 0.857 150 R HN 0.453 nan 8.270 nan 0.000 0.435 151 I N -3.029 117.542 120.570 0.002 0.000 3.684 151 I HA 0.339 4.509 4.170 0.001 0.000 0.304 151 I C 0.710 176.844 176.117 0.029 0.000 1.278 151 I CA 0.545 61.858 61.300 0.022 0.000 1.272 151 I CB 0.172 38.199 38.000 0.044 0.000 1.029 151 I HN 0.341 nan 8.210 nan 0.000 0.458 152 G N 2.002 110.815 108.800 0.022 0.000 2.256 152 G HA2 -0.185 3.776 3.960 0.001 0.000 0.272 152 G HA3 -0.185 3.776 3.960 0.001 0.000 0.272 152 G C 0.326 175.257 174.900 0.051 0.000 1.076 152 G CA 0.087 45.202 45.100 0.026 0.000 0.882 152 G HN 0.954 nan 8.290 nan 0.000 0.497 153 A N -0.691 122.168 122.820 0.066 0.000 2.425 153 A HA 0.655 4.975 4.320 0.001 0.000 0.242 153 A C 1.070 178.731 177.584 0.129 0.000 1.077 153 A CA 0.651 52.755 52.037 0.112 0.000 0.781 153 A CB 0.332 19.410 19.000 0.131 0.000 1.020 153 A HN 1.235 nan 8.150 nan 0.000 0.494 154 F N 1.680 121.642 119.950 0.020 0.000 2.161 154 F HA 0.193 4.720 4.527 0.000 0.000 0.300 154 F C 1.133 176.946 175.800 0.022 0.000 1.089 154 F CA 1.912 59.919 58.000 0.012 0.000 1.282 154 F CB 0.067 39.066 39.000 -0.001 0.000 1.010 154 F HN 0.756 nan 8.300 nan 0.000 0.485 155 G N -2.052 106.874 108.800 0.209 0.000 2.547 155 G HA2 0.343 4.303 3.960 0.001 0.000 0.291 155 G HA3 0.343 4.303 3.960 0.001 0.000 0.291 155 G C -2.524 172.497 174.900 0.201 0.000 1.471 155 G CA -0.615 44.572 45.100 0.145 0.000 0.798 155 G HN 0.029 nan 8.290 nan 0.000 0.504 156 Y N 1.530 121.855 120.300 0.042 0.000 2.352 156 Y HA 0.833 5.384 4.550 0.001 0.000 0.339 156 Y C -0.563 175.352 175.900 0.025 0.000 0.992 156 Y CA -1.489 56.639 58.100 0.047 0.000 1.100 156 Y CB 1.600 40.092 38.460 0.054 0.000 1.192 156 Y HN 0.440 nan 8.280 nan 0.000 0.458 157 M N 5.029 124.233 119.600 -0.659 0.000 2.446 157 M HA 0.373 4.853 4.480 0.001 0.000 0.294 157 M C -1.263 174.620 176.300 -0.695 0.000 1.158 157 M CA -0.647 54.325 55.300 -0.548 0.000 0.899 157 M CB 2.422 34.852 32.600 -0.284 0.000 1.687 157 M HN 0.682 nan 8.290 nan 0.000 0.455 158 E N 1.465 121.373 120.200 -0.486 0.000 2.212 158 E HA 0.709 5.059 4.350 0.001 0.000 0.268 158 E C -1.016 175.457 176.600 -0.212 0.000 0.902 158 E CA -0.625 55.567 56.400 -0.347 0.000 0.779 158 E CB 2.549 32.117 29.700 -0.220 0.000 1.172 158 E HN 0.888 nan 8.360 nan 0.000 0.409 159 C N -0.175 119.016 119.300 -0.183 0.000 3.318 159 C HA 0.790 5.250 4.460 0.001 0.000 0.322 159 C C -0.664 174.268 174.990 -0.098 0.000 1.398 159 C CA -0.905 58.043 59.018 -0.117 0.000 1.339 159 C CB 1.382 29.063 27.740 -0.099 0.000 1.668 159 C HN 0.595 nan 8.230 nan 0.000 0.462 160 S N 0.119 115.777 115.700 -0.070 0.000 2.756 160 S HA 0.633 5.104 4.470 0.001 0.000 0.303 160 S C 0.742 175.308 174.600 -0.057 0.000 1.135 160 S CA 0.306 58.458 58.200 -0.079 0.000 1.066 160 S CB 1.238 64.380 63.200 -0.097 0.000 1.008 160 S HN 1.905 nan 8.310 nan 0.000 0.482 161 A N 5.133 127.941 122.820 -0.020 0.000 1.933 161 A HA -0.047 4.273 4.320 0.001 0.000 0.218 161 A C 1.998 179.547 177.584 -0.058 0.000 1.175 161 A CA 1.698 53.781 52.037 0.077 0.000 0.628 161 A CB -0.491 18.644 19.000 0.225 0.000 0.814 161 A HN 0.822 nan 8.150 nan 0.000 0.444 162 K N -0.502 119.631 120.400 -0.445 0.000 2.057 162 K HA -0.126 4.194 4.320 0.001 0.000 0.207 162 K C 1.646 177.964 176.600 -0.470 0.000 1.049 162 K CA 1.822 57.480 56.287 -1.049 0.000 0.931 162 K CB -0.156 31.730 32.500 -1.023 0.000 0.714 162 K HN 0.615 nan 8.250 nan 0.000 0.440 163 T N -2.127 112.276 114.554 -0.251 0.000 3.105 163 T HA 0.227 4.577 4.350 0.001 0.000 0.253 163 T C -0.189 174.469 174.700 -0.070 0.000 1.047 163 T CA -0.403 61.614 62.100 -0.139 0.000 0.944 163 T CB -0.054 68.750 68.868 -0.108 0.000 1.016 163 T HN 0.171 nan 8.240 nan 0.000 0.544 164 K N 1.410 121.781 120.400 -0.049 0.000 3.257 164 K HA -0.153 4.167 4.320 0.001 0.000 0.270 164 K C -0.884 175.717 176.600 0.001 0.000 0.984 164 K CA 0.662 56.951 56.287 0.004 0.000 0.739 164 K CB -1.310 31.201 32.500 0.019 0.000 1.351 164 K HN 0.491 nan 8.250 nan 0.000 0.463 165 D N 0.250 120.641 120.400 -0.016 0.000 2.392 165 D HA 0.382 5.022 4.640 0.001 0.000 0.228 165 D C 1.078 177.369 176.300 -0.014 0.000 1.074 165 D CA 0.866 54.855 54.000 -0.018 0.000 0.838 165 D CB 0.912 41.690 40.800 -0.036 0.000 1.067 165 D HN 0.386 nan 8.370 nan 0.000 0.511 166 G N 2.571 111.371 108.800 0.000 0.000 2.159 166 G HA2 -0.305 3.655 3.960 0.001 0.000 0.256 166 G HA3 -0.305 3.655 3.960 0.001 0.000 0.256 166 G C 1.186 176.097 174.900 0.018 0.000 0.977 166 G CA 0.360 45.456 45.100 -0.007 0.000 0.652 166 G HN 0.495 nan 8.290 nan 0.000 0.531 167 V N 0.590 120.544 119.914 0.067 0.000 2.270 167 V HA -0.150 3.971 4.120 0.001 0.000 0.245 167 V C 2.777 179.011 176.094 0.233 0.000 1.043 167 V CA 2.840 65.232 62.300 0.155 0.000 1.014 167 V CB -0.513 31.420 31.823 0.183 0.000 0.645 167 V HN 0.542 nan 8.190 nan 0.000 0.447 168 R N 0.186 120.813 120.500 0.211 0.000 2.105 168 R HA -0.215 4.125 4.340 0.001 0.000 0.239 168 R C 2.180 178.575 176.300 0.157 0.000 1.135 168 R CA 1.848 58.100 56.100 0.253 0.000 0.967 168 R CB -0.191 30.232 30.300 0.205 0.000 0.861 168 R HN 0.532 nan 8.270 nan 0.000 0.442 169 E N -0.358 119.891 120.200 0.082 0.000 2.110 169 E HA -0.135 4.216 4.350 0.001 0.000 0.193 169 E C 1.887 178.467 176.600 -0.034 0.000 0.988 169 E CA 1.284 57.701 56.400 0.027 0.000 0.804 169 E CB -0.084 29.620 29.700 0.006 0.000 0.745 169 E HN 0.116 nan 8.360 nan 0.000 0.458 170 V N 0.187 120.050 119.914 -0.084 0.000 2.295 170 V HA -0.250 3.870 4.120 0.001 0.000 0.246 170 V C 1.762 177.613 176.094 -0.405 0.000 1.049 170 V CA 1.776 63.912 62.300 -0.272 0.000 1.024 170 V CB -0.465 31.119 31.823 -0.398 0.000 0.648 170 V HN 0.226 nan 8.190 nan 0.000 0.447 171 F N 0.191 119.937 119.950 -0.340 0.000 2.259 171 F HA -0.046 4.481 4.527 0.000 0.000 0.298 171 F C 2.389 178.053 175.800 -0.227 0.000 1.088 171 F CA 1.216 58.938 58.000 -0.463 0.000 1.358 171 F CB -0.477 37.802 39.000 -1.203 0.000 1.040 171 F HN 0.166 nan 8.300 nan 0.000 0.505 172 E N 0.123 120.344 120.200 0.034 0.000 2.058 172 E HA -0.305 4.045 4.350 0.001 0.000 0.194 172 E C 2.216 178.812 176.600 -0.007 0.000 0.997 172 E CA 1.710 58.135 56.400 0.042 0.000 0.801 172 E CB -0.314 29.426 29.700 0.066 0.000 0.746 172 E HN 0.409 nan 8.360 nan 0.000 0.450 173 M N 0.475 120.054 119.600 -0.036 0.000 2.117 173 M HA -0.168 4.312 4.480 0.001 0.000 0.262 173 M C 2.267 178.478 176.300 -0.148 0.000 1.065 173 M CA 1.769 57.053 55.300 -0.026 0.000 1.114 173 M CB -0.043 32.564 32.600 0.010 0.000 1.361 173 M HN 0.133 nan 8.290 nan 0.000 0.408 174 A N -0.373 122.325 122.820 -0.203 0.000 1.933 174 A HA -0.145 4.175 4.320 0.001 0.000 0.218 174 A C 2.044 179.510 177.584 -0.197 0.000 1.175 174 A CA 2.244 54.131 52.037 -0.251 0.000 0.628 174 A CB -1.232 17.597 19.000 -0.285 0.000 0.814 174 A HN 0.594 nan 8.150 nan 0.000 0.444 175 T N -0.350 114.142 114.554 -0.104 0.000 2.777 175 T HA -0.122 4.228 4.350 0.001 0.000 0.266 175 T C 2.044 176.695 174.700 -0.083 0.000 1.040 175 T CA 1.359 63.431 62.100 -0.048 0.000 1.141 175 T CB -0.243 68.642 68.868 0.029 0.000 0.868 175 T HN 0.497 nan 8.240 nan 0.000 0.444 176 R N 1.040 121.487 120.500 -0.088 0.000 2.096 176 R HA -0.070 4.270 4.340 0.001 0.000 0.240 176 R C 2.820 178.986 176.300 -0.223 0.000 1.139 176 R CA 1.482 57.535 56.100 -0.079 0.000 0.952 176 R CB -0.571 29.743 30.300 0.023 0.000 0.854 176 R HN 0.389 nan 8.270 nan 0.000 0.436 177 A N 1.210 123.688 122.820 -0.571 0.000 1.877 177 A HA -0.089 4.231 4.320 0.001 0.000 0.216 177 A C 2.393 179.736 177.584 -0.403 0.000 1.186 177 A CA 1.619 53.075 52.037 -0.969 0.000 0.620 177 A CB -0.631 17.472 19.000 -1.495 0.000 0.822 177 A HN 0.405 nan 8.150 nan 0.000 0.443 178 A N -0.490 122.168 122.820 -0.268 0.000 1.978 178 A HA -0.041 4.279 4.320 0.001 0.000 0.220 178 A C 2.073 179.609 177.584 -0.080 0.000 1.170 178 A CA 1.506 53.462 52.037 -0.136 0.000 0.636 178 A CB -0.541 18.406 19.000 -0.088 0.000 0.810 178 A HN 0.474 nan 8.150 nan 0.000 0.448 179 L N -0.831 120.349 121.223 -0.071 0.000 2.395 179 L HA -0.127 4.214 4.340 0.001 0.000 0.218 179 L C 2.606 179.470 176.870 -0.010 0.000 1.130 179 L CA 0.587 55.412 54.840 -0.026 0.000 0.826 179 L CB -0.300 41.754 42.059 -0.009 0.000 0.941 179 L HN 0.466 nan 8.230 nan 0.000 0.451 180 Q N 0.224 120.015 119.800 -0.015 0.000 2.224 180 Q HA -0.045 4.295 4.340 0.001 0.000 0.203 180 Q C 1.322 177.335 176.000 0.021 0.000 0.970 180 Q CA 0.638 56.457 55.803 0.026 0.000 0.865 180 Q CB -0.092 28.690 28.738 0.074 0.000 0.922 180 Q HN 0.541 nan 8.270 nan 0.000 0.445 181 A N 0.000 122.821 122.820 0.002 0.000 2.254 181 A HA 0.000 4.320 4.320 0.001 0.000 0.244 181 A CA 0.000 52.039 52.037 0.004 0.000 0.836 181 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486