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 2qan_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.037 19.000 0.062 0.000 0.831 2 R N -1.388 119.176 120.500 0.107 0.000 2.490 2 R HA 0.218 4.558 4.340 -0.000 0.000 0.410 2 R C 0.084 176.518 176.300 0.224 0.000 0.876 2 R CA 0.582 56.769 56.100 0.145 0.000 1.061 2 R CB -0.073 30.302 30.300 0.124 0.000 1.553 2 R HN 1.349 nan 8.270 nan 0.000 0.593 3 Y N 1.471 121.793 120.300 0.038 0.000 2.728 3 Y HA -0.461 4.089 4.550 0.000 0.000 0.481 3 Y C -0.204 175.711 175.900 0.026 0.000 1.108 3 Y CA 2.374 60.492 58.100 0.029 0.000 2.921 3 Y CB -1.213 37.264 38.460 0.027 0.000 1.016 3 Y HN 0.179 nan 8.280 nan 0.000 0.580 4 L N -0.600 120.624 121.223 0.003 0.000 3.642 4 L HA 0.181 4.521 4.340 -0.000 0.000 0.613 4 L C 0.162 176.820 176.870 -0.354 0.000 1.064 4 L CA 1.442 56.226 54.840 -0.093 0.000 1.039 4 L CB -2.080 39.951 42.059 -0.045 0.000 1.226 4 L HN 1.226 nan 8.230 nan 0.000 0.764 5 G N 0.917 109.489 108.800 -0.381 0.000 2.578 5 G HA2 0.707 4.667 3.960 -0.000 0.000 0.302 5 G HA3 0.707 4.667 3.960 -0.000 0.000 0.302 5 G C -3.088 171.839 174.900 0.045 0.000 1.243 5 G CA -0.227 44.654 45.100 -0.364 0.000 0.843 5 G HN 0.295 nan 8.290 nan 0.000 0.486 6 P HA 0.173 nan 4.420 nan 0.000 0.262 6 P C 0.364 177.812 177.300 0.245 0.000 1.455 6 P CA 0.170 63.362 63.100 0.154 0.000 1.217 6 P CB 0.775 32.536 31.700 0.101 0.000 1.625 7 K N 1.768 122.296 120.400 0.214 0.000 2.063 7 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 7 K C 1.945 178.568 176.600 0.037 0.000 1.048 7 K CA 1.033 57.396 56.287 0.126 0.000 0.928 7 K CB -0.245 32.313 32.500 0.096 0.000 0.713 7 K HN 0.299 nan 8.250 nan 0.000 0.442 8 L N 1.566 122.812 121.223 0.037 0.000 2.042 8 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 8 L C 2.333 179.202 176.870 -0.001 0.000 1.076 8 L CA 1.746 56.590 54.840 0.005 0.000 0.749 8 L CB -0.915 41.148 42.059 0.008 0.000 0.893 8 L HN 0.267 nan 8.230 nan 0.000 0.432 9 K N 0.138 120.554 120.400 0.026 0.000 2.059 9 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 9 K C 2.186 178.779 176.600 -0.012 0.000 1.050 9 K CA 1.481 57.782 56.287 0.023 0.000 0.927 9 K CB -0.103 32.438 32.500 0.068 0.000 0.714 9 K HN 0.260 nan 8.250 nan 0.000 0.447 10 L N 0.438 121.635 121.223 -0.044 0.000 2.013 10 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 10 L C 2.547 179.366 176.870 -0.086 0.000 1.073 10 L CA 1.526 56.300 54.840 -0.109 0.000 0.753 10 L CB -0.657 41.270 42.059 -0.219 0.000 0.890 10 L HN 0.191 nan 8.230 nan 0.000 0.432 11 S N -0.740 114.915 115.700 -0.075 0.000 2.419 11 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 11 S C 2.057 176.620 174.600 -0.062 0.000 1.016 11 S CA 0.980 59.135 58.200 -0.076 0.000 0.974 11 S CB -0.179 62.971 63.200 -0.084 0.000 0.786 11 S HN 0.334 nan 8.310 nan 0.000 0.492 12 R N 0.561 121.034 120.500 -0.046 0.000 2.090 12 R HA 0.041 4.381 4.340 -0.000 0.000 0.228 12 R C 2.526 178.806 176.300 -0.035 0.000 1.110 12 R CA 1.003 57.082 56.100 -0.035 0.000 0.973 12 R CB -0.209 30.078 30.300 -0.020 0.000 0.869 12 R HN 0.151 nan 8.270 nan 0.000 0.440 13 R N 1.582 122.059 120.500 -0.038 0.000 2.062 13 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 13 R C 1.799 178.069 176.300 -0.049 0.000 1.136 13 R CA 1.662 57.738 56.100 -0.040 0.000 0.948 13 R CB -0.309 29.964 30.300 -0.045 0.000 0.845 13 R HN 0.060 nan 8.270 nan 0.000 0.430 14 E N -0.394 119.771 120.200 -0.059 0.000 2.265 14 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 14 E C 1.041 177.611 176.600 -0.050 0.000 0.996 14 E CA 1.126 57.490 56.400 -0.060 0.000 0.832 14 E CB -0.372 29.290 29.700 -0.063 0.000 0.756 14 E HN 0.620 nan 8.360 nan 0.000 0.491 15 G N 0.879 109.650 108.800 -0.049 0.000 2.160 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 15 G C 0.189 175.059 174.900 -0.051 0.000 1.022 15 G CA 0.708 45.781 45.100 -0.044 0.000 0.741 15 G HN 0.299 nan 8.290 nan 0.000 0.508 16 T N -1.006 113.509 114.554 -0.066 0.000 2.762 16 T HA 0.474 4.824 4.350 -0.000 0.000 0.301 16 T C -1.612 173.009 174.700 -0.130 0.000 1.299 16 T CA -0.537 61.511 62.100 -0.087 0.000 1.005 16 T CB 2.101 70.928 68.868 -0.068 0.000 1.377 16 T HN 0.065 nan 8.240 nan 0.000 0.504 17 D N 2.239 122.512 120.400 -0.211 0.000 2.456 17 D HA 0.178 4.818 4.640 -0.000 0.000 0.219 17 D C 0.537 176.566 176.300 -0.452 0.000 1.126 17 D CA -0.474 53.336 54.000 -0.318 0.000 0.890 17 D CB 0.577 41.137 40.800 -0.400 0.000 1.025 17 D HN 0.166 nan 8.370 nan 0.000 0.511 18 L N 4.091 125.178 121.223 -0.225 0.000 2.675 18 L HA 0.027 4.367 4.340 -0.000 0.000 0.238 18 L C 0.737 177.657 176.870 0.083 0.000 1.155 18 L CA 0.356 55.157 54.840 -0.065 0.000 0.881 18 L CB -1.808 40.235 42.059 -0.028 0.000 1.008 18 L HN 0.463 nan 8.230 nan 0.000 0.443 19 F N -2.874 117.046 119.950 -0.050 0.000 2.953 19 F HA -0.288 4.239 4.527 -0.000 0.000 0.292 19 F C 1.443 177.203 175.800 -0.066 0.000 0.747 19 F CA 0.198 58.173 58.000 -0.041 0.000 1.222 19 F CB -2.179 36.785 39.000 -0.059 0.000 1.457 19 F HN 0.065 nan 8.300 nan 0.000 0.383 20 L N -1.058 120.191 121.223 0.045 0.000 2.376 20 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 20 L C 1.662 178.559 176.870 0.045 0.000 1.133 20 L CA 1.452 56.305 54.840 0.020 0.000 0.816 20 L CB -0.249 41.803 42.059 -0.011 0.000 0.933 20 L HN 0.096 nan 8.230 nan 0.000 0.449 21 K N -0.381 120.049 120.400 0.050 0.000 3.278 21 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 21 K C 0.479 177.126 176.600 0.079 0.000 1.107 21 K CA -0.007 56.314 56.287 0.056 0.000 0.923 21 K CB 0.338 32.856 32.500 0.029 0.000 0.787 21 K HN -0.219 nan 8.250 nan 0.000 0.481 22 S N 0.545 116.330 115.700 0.143 0.000 3.150 22 S HA 0.034 4.504 4.470 -0.000 0.000 0.252 22 S C 0.869 175.551 174.600 0.137 0.000 1.061 22 S CA 0.313 58.631 58.200 0.198 0.000 1.201 22 S CB -0.653 62.756 63.200 0.348 0.000 0.905 22 S HN 0.589 nan 8.310 nan 0.000 0.498 23 G N 1.099 109.953 108.800 0.090 0.000 2.712 23 G HA2 0.246 4.206 3.960 -0.000 0.000 0.258 23 G HA3 0.246 4.206 3.960 -0.000 0.000 0.258 23 G C 1.294 176.226 174.900 0.054 0.000 1.241 23 G CA -0.156 44.983 45.100 0.065 0.000 0.923 23 G HN 0.297 nan 8.290 nan 0.000 0.548 24 V N 0.038 119.975 119.914 0.038 0.000 2.231 24 V HA -0.102 4.018 4.120 -0.000 0.000 0.239 24 V C 2.145 178.254 176.094 0.025 0.000 1.035 24 V CA 2.268 64.585 62.300 0.028 0.000 0.989 24 V CB -1.307 30.527 31.823 0.019 0.000 0.636 24 V HN 0.867 nan 8.190 nan 0.000 0.457 25 R N 1.819 122.330 120.500 0.019 0.000 2.244 25 R HA 0.632 4.972 4.340 -0.000 0.000 0.111 25 R C 1.152 177.460 176.300 0.014 0.000 0.601 25 R CA 0.358 56.467 56.100 0.014 0.000 1.800 25 R CB -1.306 29.000 30.300 0.010 0.000 0.620 25 R HN 1.607 nan 8.270 nan 0.000 0.671 26 A N -0.803 122.021 122.820 0.007 0.000 5.226 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.286 26 A C 0.055 177.635 177.584 -0.006 0.000 2.103 26 A CA 0.910 52.948 52.037 0.002 0.000 0.716 26 A CB -2.149 16.854 19.000 0.006 0.000 1.182 26 A HN 1.462 nan 8.150 nan 0.000 0.350 27 I N 0.336 120.898 120.570 -0.014 0.000 7.863 27 I HA -0.024 4.146 4.170 -0.000 0.000 0.126 27 I C -0.047 176.047 176.117 -0.039 0.000 1.842 27 I CA 1.955 63.234 61.300 -0.034 0.000 2.048 27 I CB -1.590 36.398 38.000 -0.019 0.000 3.719 27 I HN 2.260 nan 8.210 nan 0.000 0.172 28 D N 3.354 123.723 120.400 -0.052 0.000 10.852 28 D HA -0.191 4.449 4.640 -0.000 0.000 0.361 28 D C -0.083 176.200 176.300 -0.028 0.000 3.101 28 D CA 1.095 55.068 54.000 -0.045 0.000 2.575 28 D CB -0.306 40.468 40.800 -0.044 0.000 1.168 28 D HN 1.393 nan 8.370 nan 0.000 0.953 29 T N 0.068 114.608 114.554 -0.023 0.000 0.541 29 T HA -0.141 4.209 4.350 -0.000 0.000 0.774 29 T C 0.619 175.312 174.700 -0.012 0.000 0.992 29 T CA 1.649 63.740 62.100 -0.015 0.000 4.077 29 T CB -0.892 67.968 68.868 -0.012 0.000 2.303 29 T HN 1.179 nan 8.240 nan 0.000 0.398 30 K N -1.619 118.777 120.400 -0.008 0.000 3.130 30 K HA -0.223 4.097 4.320 -0.000 0.000 0.282 30 K C 0.853 177.451 176.600 -0.005 0.000 1.145 30 K CA 1.883 58.167 56.287 -0.005 0.000 0.831 30 K CB -2.259 30.240 32.500 -0.003 0.000 1.226 30 K HN 1.322 nan 8.250 nan 0.000 0.478 31 C N -5.478 113.818 119.300 -0.007 0.000 5.262 31 C HA 0.391 4.851 4.460 -0.000 0.000 0.426 31 C C 0.228 175.213 174.990 -0.008 0.000 1.393 31 C CA 0.005 59.019 59.018 -0.007 0.000 2.237 31 C CB 0.249 27.983 27.740 -0.010 0.000 2.827 31 C HN 0.393 nan 8.230 nan 0.000 0.519 32 K N 0.312 120.706 120.400 -0.011 0.000 3.241 32 K HA -0.154 4.166 4.320 -0.000 0.000 0.270 32 K C -0.438 176.153 176.600 -0.015 0.000 1.118 32 K CA 0.724 57.004 56.287 -0.011 0.000 0.792 32 K CB -1.728 30.768 32.500 -0.007 0.000 1.283 32 K HN 0.896 nan 8.250 nan 0.000 0.480 33 I N 1.782 122.339 120.570 -0.022 0.000 2.845 33 I HA 0.070 4.240 4.170 -0.000 0.000 0.296 33 I C 0.570 176.672 176.117 -0.025 0.000 1.216 33 I CA 0.918 62.200 61.300 -0.029 0.000 1.438 33 I CB 0.352 38.327 38.000 -0.042 0.000 1.342 33 I HN 0.530 nan 8.210 nan 0.000 0.577 34 E N 4.136 124.321 120.200 -0.025 0.000 2.302 34 E HA -0.280 4.070 4.350 -0.000 0.000 0.186 34 E C -0.430 176.162 176.600 -0.014 0.000 1.444 34 E CA 1.364 57.751 56.400 -0.021 0.000 0.671 34 E CB -1.261 28.425 29.700 -0.023 0.000 1.122 34 E HN 0.821 nan 8.360 nan 0.000 0.366 35 Q N -0.272 119.522 119.800 -0.009 0.000 2.353 35 Q HA 0.593 4.933 4.340 -0.000 0.000 0.226 35 Q C -0.893 175.109 176.000 0.002 0.000 0.741 35 Q CA 0.747 56.547 55.803 -0.004 0.000 0.934 35 Q CB 1.323 30.059 28.738 -0.004 0.000 1.292 35 Q HN 0.780 nan 8.270 nan 0.000 0.481 36 A N 0.215 123.036 122.820 0.002 0.000 1.819 36 A HA 0.364 4.684 4.320 -0.000 0.000 0.279 36 A C -2.583 175.005 177.584 0.007 0.000 1.037 36 A CA -0.683 51.360 52.037 0.011 0.000 0.917 36 A CB 0.134 19.145 19.000 0.018 0.000 1.193 36 A HN 0.002 nan 8.150 nan 0.000 0.343 37 P HA 0.027 nan 4.420 nan 0.000 0.224 37 P C 1.058 178.363 177.300 0.009 0.000 1.142 37 P CA 2.186 65.287 63.100 0.003 0.000 0.778 37 P CB 0.373 32.072 31.700 -0.002 0.000 0.764 38 G N -1.341 107.467 108.800 0.013 0.000 2.753 38 G HA2 0.243 4.203 3.960 -0.000 0.000 0.303 38 G HA3 0.243 4.203 3.960 -0.000 0.000 0.303 38 G C 0.072 174.970 174.900 -0.004 0.000 1.242 38 G CA 0.058 45.161 45.100 0.006 0.000 0.810 38 G HN -0.013 nan 8.290 nan 0.000 0.515 39 Q N -1.142 118.632 119.800 -0.042 0.000 2.119 39 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 39 Q C 1.330 177.289 176.000 -0.068 0.000 0.972 39 Q CA 2.275 58.019 55.803 -0.099 0.000 0.847 39 Q CB -0.166 28.451 28.738 -0.202 0.000 0.903 39 Q HN 0.503 nan 8.270 nan 0.000 0.433 40 H N -0.886 118.184 119.070 0.000 0.000 2.586 40 H HA 0.343 4.899 4.556 -0.000 0.000 0.273 40 H C 1.633 176.960 175.328 -0.003 0.000 0.997 40 H CA 0.406 56.453 56.048 -0.001 0.000 1.177 40 H CB 0.238 30.000 29.762 -0.000 0.000 1.471 40 H HN 0.490 nan 8.280 nan 0.000 0.538 41 G N 0.981 109.845 108.800 0.107 0.000 2.562 41 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.223 41 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.223 41 G C 1.930 176.856 174.900 0.044 0.000 1.102 41 G CA 1.124 46.258 45.100 0.057 0.000 0.742 41 G HN 0.467 nan 8.290 nan 0.000 0.587 42 A N 0.425 123.278 122.820 0.055 0.000 1.927 42 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 42 A C 1.770 179.366 177.584 0.020 0.000 1.185 42 A CA 1.079 53.138 52.037 0.037 0.000 0.639 42 A CB -0.222 18.808 19.000 0.049 0.000 0.820 42 A HN 0.312 nan 8.150 nan 0.000 0.451 43 R N -0.034 120.475 120.500 0.016 0.000 2.594 43 R HA 0.215 4.555 4.340 -0.000 0.000 0.272 43 R C 0.097 176.392 176.300 -0.008 0.000 1.074 43 R CA -0.166 55.928 56.100 -0.011 0.000 1.105 43 R CB 0.249 30.522 30.300 -0.045 0.000 1.008 43 R HN 0.397 nan 8.270 nan 0.000 0.472 44 K N 4.419 124.812 120.400 -0.013 0.000 2.360 44 K HA 0.207 4.527 4.320 -0.000 0.000 0.235 44 K C -1.821 174.770 176.600 -0.015 0.000 1.077 44 K CA -1.301 54.979 56.287 -0.012 0.000 1.035 44 K CB 0.478 32.972 32.500 -0.011 0.000 1.623 44 K HN 0.409 nan 8.250 nan 0.000 0.462 45 P HA 0.158 nan 4.420 nan 0.000 0.274 45 P C -0.986 176.305 177.300 -0.015 0.000 1.246 45 P CA -0.421 62.669 63.100 -0.017 0.000 0.795 45 P CB 0.850 32.541 31.700 -0.015 0.000 1.006 46 R N 0.959 121.452 120.500 -0.012 0.000 2.198 46 R HA 0.331 4.671 4.340 -0.000 0.000 0.339 46 R C -0.110 176.183 176.300 -0.010 0.000 1.020 46 R CA -1.008 55.086 56.100 -0.011 0.000 0.864 46 R CB 0.417 30.712 30.300 -0.007 0.000 1.105 46 R HN 0.350 nan 8.270 nan 0.000 0.463 47 L N 2.906 124.118 121.223 -0.018 0.000 2.453 47 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 47 L C 0.312 177.173 176.870 -0.015 0.000 1.182 47 L CA 0.491 55.316 54.840 -0.025 0.000 0.858 47 L CB 1.031 43.063 42.059 -0.045 0.000 1.120 47 L HN 0.685 nan 8.230 nan 0.000 0.474 48 S N 1.836 117.536 115.700 -0.001 0.000 2.617 48 S HA 0.157 4.627 4.470 -0.000 0.000 0.269 48 S C 0.887 175.497 174.600 0.017 0.000 1.292 48 S CA -0.164 58.051 58.200 0.025 0.000 1.010 48 S CB 0.875 64.117 63.200 0.069 0.000 0.944 48 S HN 0.752 nan 8.310 nan 0.000 0.536 49 D N 0.322 120.742 120.400 0.032 0.000 2.170 49 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 49 D C 1.513 177.833 176.300 0.034 0.000 1.004 49 D CA 2.222 56.237 54.000 0.025 0.000 0.860 49 D CB -0.312 40.509 40.800 0.036 0.000 0.931 49 D HN 0.761 nan 8.370 nan 0.000 0.448 50 Y N 0.275 120.555 120.300 -0.034 0.000 2.133 50 Y HA 0.002 4.552 4.550 -0.000 0.000 0.287 50 Y C 2.277 178.148 175.900 -0.050 0.000 1.134 50 Y CA 2.127 60.202 58.100 -0.042 0.000 1.133 50 Y CB -0.846 37.595 38.460 -0.032 0.000 0.987 50 Y HN -0.024 nan 8.280 nan 0.000 0.502 51 G N 0.219 108.819 108.800 -0.333 0.000 2.469 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 51 G C 1.744 176.455 174.900 -0.315 0.000 1.150 51 G CA 1.685 46.541 45.100 -0.407 0.000 0.763 51 G HN 0.397 nan 8.290 nan 0.000 0.561 52 V N 0.819 120.616 119.914 -0.194 0.000 2.380 52 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 52 V C 2.940 178.923 176.094 -0.186 0.000 1.063 52 V CA 2.453 64.665 62.300 -0.147 0.000 1.055 52 V CB -0.585 31.184 31.823 -0.091 0.000 0.657 52 V HN 0.546 nan 8.190 nan 0.000 0.455 53 Q N -0.725 118.935 119.800 -0.233 0.000 2.062 53 Q HA -0.060 4.280 4.340 -0.000 0.000 0.196 53 Q C 2.369 178.184 176.000 -0.307 0.000 0.967 53 Q CA 1.089 56.748 55.803 -0.240 0.000 0.832 53 Q CB -0.332 28.291 28.738 -0.192 0.000 0.899 53 Q HN 0.478 nan 8.270 nan 0.000 0.442 54 L N 1.158 122.100 121.223 -0.469 0.000 2.191 54 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 54 L C 2.240 178.928 176.870 -0.302 0.000 1.103 54 L CA 1.651 56.221 54.840 -0.450 0.000 0.769 54 L CB -0.240 41.389 42.059 -0.717 0.000 0.908 54 L HN 0.159 nan 8.230 nan 0.000 0.438 55 R N 0.175 120.518 120.500 -0.262 0.000 2.057 55 R HA -0.183 4.157 4.340 -0.000 0.000 0.224 55 R C 2.197 178.400 176.300 -0.162 0.000 1.136 55 R CA 1.392 57.382 56.100 -0.184 0.000 0.968 55 R CB -0.225 29.986 30.300 -0.148 0.000 0.863 55 R HN 0.277 nan 8.270 nan 0.000 0.433 56 E N 0.805 120.914 120.200 -0.152 0.000 2.147 56 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 56 E C 1.677 178.194 176.600 -0.138 0.000 1.005 56 E CA 1.724 58.054 56.400 -0.116 0.000 0.810 56 E CB -0.064 29.573 29.700 -0.105 0.000 0.736 56 E HN 0.142 nan 8.360 nan 0.000 0.460 57 K N 0.095 120.373 120.400 -0.203 0.000 2.062 57 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 57 K C 2.154 178.555 176.600 -0.332 0.000 1.051 57 K CA 1.573 57.694 56.287 -0.277 0.000 0.941 57 K CB -0.186 32.101 32.500 -0.355 0.000 0.719 57 K HN 0.113 nan 8.250 nan 0.000 0.440 58 Q N 1.518 121.158 119.800 -0.266 0.000 2.084 58 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 58 Q C 2.069 177.953 176.000 -0.195 0.000 0.978 58 Q CA 1.961 57.621 55.803 -0.237 0.000 0.844 58 Q CB -0.122 28.509 28.738 -0.177 0.000 0.898 58 Q HN 0.356 nan 8.270 nan 0.000 0.426 59 K N -0.500 119.813 120.400 -0.145 0.000 1.971 59 K HA -0.175 4.145 4.320 -0.000 0.000 0.221 59 K C 1.905 178.474 176.600 -0.053 0.000 1.050 59 K CA 1.818 58.051 56.287 -0.089 0.000 0.967 59 K CB -0.846 31.619 32.500 -0.059 0.000 0.733 59 K HN 0.201 nan 8.250 nan 0.000 0.445 60 V N 1.808 121.703 119.914 -0.032 0.000 2.636 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.258 60 V C 2.428 178.544 176.094 0.037 0.000 1.092 60 V CA 1.962 64.298 62.300 0.059 0.000 1.110 60 V CB -0.523 31.334 31.823 0.057 0.000 0.685 60 V HN 0.408 nan 8.190 nan 0.000 0.481 61 R N 0.047 120.440 120.500 -0.179 0.000 2.062 61 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 61 R C 2.484 178.765 176.300 -0.032 0.000 1.128 61 R CA 1.605 57.550 56.100 -0.258 0.000 0.960 61 R CB -0.261 29.725 30.300 -0.524 0.000 0.855 61 R HN 0.687 nan 8.270 nan 0.000 0.432 62 R N 0.130 120.591 120.500 -0.064 0.000 2.280 62 R HA 0.007 4.347 4.340 -0.000 0.000 0.207 62 R C 1.931 178.232 176.300 0.002 0.000 1.043 62 R CA 0.798 56.862 56.100 -0.060 0.000 1.006 62 R CB -0.364 29.840 30.300 -0.159 0.000 0.885 62 R HN 0.250 nan 8.270 nan 0.000 0.467 63 I N 0.433 121.054 120.570 0.086 0.000 2.252 63 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 63 I C 1.258 177.374 176.117 -0.002 0.000 1.102 63 I CA 1.362 62.704 61.300 0.070 0.000 1.385 63 I CB -0.097 37.996 38.000 0.154 0.000 1.064 63 I HN 0.084 nan 8.210 nan 0.000 0.414 64 Y N 0.365 120.669 120.300 0.007 0.000 2.466 64 Y HA 0.260 4.810 4.550 -0.000 0.000 0.272 64 Y C 1.922 177.849 175.900 0.044 0.000 1.169 64 Y CA 0.290 58.406 58.100 0.027 0.000 1.285 64 Y CB -0.056 38.450 38.460 0.077 0.000 1.078 64 Y HN 0.271 nan 8.280 nan 0.000 0.523 65 G N 0.041 108.939 108.800 0.164 0.000 2.267 65 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 65 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 65 G C 0.371 175.362 174.900 0.151 0.000 0.998 65 G CA 0.177 45.348 45.100 0.118 0.000 0.620 65 G HN 0.393 nan 8.290 nan 0.000 0.529 66 V N -0.045 119.999 119.914 0.217 0.000 2.788 66 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 66 V C 1.359 177.559 176.094 0.176 0.000 1.069 66 V CA -0.275 62.169 62.300 0.240 0.000 1.173 66 V CB 0.859 32.906 31.823 0.374 0.000 0.925 66 V HN 0.409 nan 8.190 nan 0.000 0.492 67 L N 1.751 123.074 121.223 0.166 0.000 2.488 67 L HA 0.377 4.717 4.340 -0.000 0.000 0.249 67 L C 1.798 178.763 176.870 0.158 0.000 1.151 67 L CA -0.204 54.711 54.840 0.126 0.000 0.806 67 L CB 0.619 42.744 42.059 0.111 0.000 1.261 67 L HN 0.910 nan 8.230 nan 0.000 0.484 68 E N 0.604 120.877 120.200 0.122 0.000 2.005 68 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 68 E C 1.998 178.725 176.600 0.212 0.000 1.010 68 E CA 1.737 58.237 56.400 0.166 0.000 0.825 68 E CB -0.103 29.668 29.700 0.118 0.000 0.769 68 E HN 0.427 nan 8.360 nan 0.000 0.456 69 R N 0.837 121.413 120.500 0.127 0.000 2.143 69 R HA -0.261 4.079 4.340 -0.000 0.000 0.239 69 R C 2.478 178.814 176.300 0.060 0.000 1.126 69 R CA 2.675 58.822 56.100 0.078 0.000 0.927 69 R CB -1.325 29.000 30.300 0.042 0.000 0.860 69 R HN 0.503 nan 8.270 nan 0.000 0.433 70 Q N -1.380 118.450 119.800 0.050 0.000 2.077 70 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 70 Q C 2.087 178.063 176.000 -0.040 0.000 0.989 70 Q CA 2.290 58.060 55.803 -0.056 0.000 0.853 70 Q CB -0.414 28.316 28.738 -0.012 0.000 0.907 70 Q HN 0.452 nan 8.270 nan 0.000 0.418 71 F N 0.812 120.811 119.950 0.083 0.000 2.095 71 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 71 F C 2.427 178.365 175.800 0.229 0.000 1.104 71 F CA 1.996 60.147 58.000 0.253 0.000 1.232 71 F CB -0.245 38.896 39.000 0.234 0.000 0.987 71 F HN 0.038 nan 8.300 nan 0.000 0.475 72 R N 0.888 121.566 120.500 0.295 0.000 2.112 72 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 72 R C 1.821 178.087 176.300 -0.057 0.000 1.137 72 R CA 2.570 58.693 56.100 0.038 0.000 0.944 72 R CB -1.069 29.216 30.300 -0.025 0.000 0.857 72 R HN 0.398 nan 8.270 nan 0.000 0.435 73 N N -1.233 117.411 118.700 -0.094 0.000 2.149 73 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 73 N C 1.381 176.815 175.510 -0.126 0.000 1.019 73 N CA 1.553 54.517 53.050 -0.143 0.000 0.857 73 N CB -0.353 38.005 38.487 -0.214 0.000 0.997 73 N HN 0.239 nan 8.380 nan 0.000 0.426 74 Y N -0.158 120.060 120.300 -0.136 0.000 2.165 74 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 74 Y C 2.241 178.026 175.900 -0.192 0.000 1.155 74 Y CA 0.889 58.871 58.100 -0.197 0.000 1.164 74 Y CB -0.978 37.292 38.460 -0.316 0.000 0.978 74 Y HN 0.187 nan 8.280 nan 0.000 0.513 75 Y N 0.906 121.122 120.300 -0.140 0.000 2.181 75 Y HA -0.225 4.324 4.550 -0.000 0.000 0.288 75 Y C 2.268 178.124 175.900 -0.074 0.000 1.146 75 Y CA 1.774 59.816 58.100 -0.095 0.000 1.164 75 Y CB -0.458 38.000 38.460 -0.003 0.000 0.982 75 Y HN -0.036 nan 8.280 nan 0.000 0.515 76 K N -0.234 120.067 120.400 -0.165 0.000 2.113 76 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 76 K C 2.043 178.506 176.600 -0.228 0.000 1.047 76 K CA 1.861 58.012 56.287 -0.226 0.000 0.928 76 K CB -0.139 32.295 32.500 -0.110 0.000 0.716 76 K HN 0.341 nan 8.250 nan 0.000 0.446 77 E N 0.515 120.622 120.200 -0.155 0.000 2.033 77 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 77 E C 1.744 178.256 176.600 -0.147 0.000 0.979 77 E CA 1.281 57.612 56.400 -0.113 0.000 0.802 77 E CB -0.194 29.484 29.700 -0.037 0.000 0.763 77 E HN 0.241 nan 8.360 nan 0.000 0.449 78 A N 0.795 123.515 122.820 -0.166 0.000 2.009 78 A HA -0.236 4.084 4.320 -0.000 0.000 0.222 78 A C 2.344 179.806 177.584 -0.202 0.000 1.175 78 A CA 2.438 54.376 52.037 -0.165 0.000 0.651 78 A CB -0.990 17.923 19.000 -0.145 0.000 0.815 78 A HN 0.404 nan 8.150 nan 0.000 0.459 79 A N 0.423 123.053 122.820 -0.317 0.000 1.878 79 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 79 A C 2.120 179.607 177.584 -0.161 0.000 1.192 79 A CA 1.244 53.118 52.037 -0.271 0.000 0.619 79 A CB -0.426 18.335 19.000 -0.399 0.000 0.837 79 A HN 0.688 nan 8.150 nan 0.000 0.446 80 R N -0.163 120.245 120.500 -0.152 0.000 2.285 80 R HA 0.137 4.477 4.340 -0.000 0.000 0.213 80 R C -0.052 176.201 176.300 -0.078 0.000 1.068 80 R CA 0.242 56.282 56.100 -0.100 0.000 1.004 80 R CB -0.807 29.438 30.300 -0.091 0.000 0.873 80 R HN 0.372 nan 8.270 nan 0.000 0.467 81 L N 2.408 123.581 121.223 -0.084 0.000 2.416 81 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 81 L C 0.837 177.675 176.870 -0.053 0.000 1.161 81 L CA -0.197 54.605 54.840 -0.063 0.000 0.845 81 L CB 1.032 43.053 42.059 -0.064 0.000 1.119 81 L HN 0.174 nan 8.230 nan 0.000 0.464 82 K N 2.138 122.514 120.400 -0.041 0.000 2.640 82 K HA -0.054 4.266 4.320 -0.000 0.000 0.193 82 K C 0.969 177.551 176.600 -0.030 0.000 1.036 82 K CA 0.428 56.696 56.287 -0.032 0.000 0.962 82 K CB -0.194 32.291 32.500 -0.026 0.000 0.791 82 K HN 0.856 nan 8.250 nan 0.000 0.491 83 G N 1.310 110.089 108.800 -0.035 0.000 2.945 83 G HA2 0.026 3.986 3.960 -0.000 0.000 0.156 83 G HA3 0.026 3.986 3.960 -0.000 0.000 0.156 83 G C -0.947 173.935 174.900 -0.030 0.000 1.375 83 G CA -0.586 44.496 45.100 -0.031 0.000 1.039 83 G HN 0.231 nan 8.290 nan 0.000 0.586 84 N N -0.375 118.309 118.700 -0.028 0.000 2.469 84 N HA 0.173 4.913 4.740 -0.000 0.000 0.253 84 N C 1.065 176.563 175.510 -0.020 0.000 0.970 84 N CA -0.240 52.799 53.050 -0.018 0.000 0.940 84 N CB 1.266 39.746 38.487 -0.012 0.000 1.128 84 N HN 0.229 nan 8.380 nan 0.000 0.503 85 T N 2.482 117.024 114.554 -0.020 0.000 2.680 85 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 85 T C 1.751 176.463 174.700 0.020 0.000 1.033 85 T CA 1.835 63.921 62.100 -0.024 0.000 1.152 85 T CB -0.514 68.347 68.868 -0.012 0.000 0.859 85 T HN 0.776 nan 8.240 nan 0.000 0.452 86 G N 1.360 110.185 108.800 0.043 0.000 2.701 86 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 86 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 86 G C 1.380 176.290 174.900 0.016 0.000 1.297 86 G CA 0.919 46.052 45.100 0.055 0.000 0.807 86 G HN 0.402 nan 8.290 nan 0.000 0.608 87 E N 0.867 121.063 120.200 -0.007 0.000 2.070 87 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 87 E C 2.584 179.153 176.600 -0.052 0.000 1.004 87 E CA 1.446 57.826 56.400 -0.033 0.000 0.805 87 E CB -0.351 29.324 29.700 -0.041 0.000 0.744 87 E HN 0.246 nan 8.360 nan 0.000 0.451 88 N N 0.943 119.613 118.700 -0.050 0.000 2.049 88 N HA -0.229 4.511 4.740 -0.000 0.000 0.198 88 N C 1.837 177.290 175.510 -0.095 0.000 1.030 88 N CA 1.223 54.232 53.050 -0.068 0.000 0.870 88 N CB -0.773 37.674 38.487 -0.066 0.000 1.045 88 N HN 0.166 nan 8.380 nan 0.000 0.434 89 L N 0.778 121.952 121.223 -0.080 0.000 1.989 89 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 89 L C 1.919 178.679 176.870 -0.184 0.000 1.071 89 L CA 1.515 56.280 54.840 -0.126 0.000 0.749 89 L CB -0.882 41.151 42.059 -0.044 0.000 0.890 89 L HN 0.109 nan 8.230 nan 0.000 0.431 90 L N -0.075 121.079 121.223 -0.115 0.000 2.012 90 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 90 L C 2.788 179.573 176.870 -0.142 0.000 1.073 90 L CA 2.137 56.906 54.840 -0.118 0.000 0.748 90 L CB -2.219 39.812 42.059 -0.045 0.000 0.891 90 L HN 0.462 nan 8.230 nan 0.000 0.431 91 A N -0.527 122.217 122.820 -0.127 0.000 1.902 91 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 91 A C 2.260 179.764 177.584 -0.134 0.000 1.181 91 A CA 1.140 53.107 52.037 -0.116 0.000 0.623 91 A CB -0.618 18.322 19.000 -0.100 0.000 0.818 91 A HN 0.304 nan 8.150 nan 0.000 0.443 92 L N -0.600 120.500 121.223 -0.205 0.000 2.081 92 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 92 L C 2.495 179.071 176.870 -0.490 0.000 1.080 92 L CA 1.728 56.382 54.840 -0.310 0.000 0.754 92 L CB -1.150 40.691 42.059 -0.362 0.000 0.893 92 L HN 0.434 nan 8.230 nan 0.000 0.433 93 L N -1.028 119.893 121.223 -0.504 0.000 2.023 93 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 93 L C 2.471 179.322 176.870 -0.031 0.000 1.073 93 L CA 0.790 55.328 54.840 -0.503 0.000 0.745 93 L CB -0.497 41.020 42.059 -0.903 0.000 0.900 93 L HN 0.101 nan 8.230 nan 0.000 0.435 94 E N 0.659 120.913 120.200 0.090 0.000 2.130 94 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 94 E C 2.149 178.895 176.600 0.244 0.000 0.998 94 E CA 1.340 57.896 56.400 0.260 0.000 0.806 94 E CB -0.456 29.324 29.700 0.133 0.000 0.738 94 E HN 0.390 nan 8.360 nan 0.000 0.459 95 G N 0.141 109.017 108.800 0.127 0.000 2.470 95 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 95 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 95 G C 0.461 175.434 174.900 0.122 0.000 1.121 95 G CA 0.002 45.167 45.100 0.108 0.000 0.766 95 G HN 0.136 nan 8.290 nan 0.000 0.553 96 R N 0.016 120.601 120.500 0.141 0.000 2.504 96 R HA 0.051 4.391 4.340 -0.000 0.000 0.291 96 R C 1.380 177.816 176.300 0.227 0.000 0.974 96 R CA -0.555 55.662 56.100 0.194 0.000 1.077 96 R CB 0.581 31.017 30.300 0.227 0.000 0.926 96 R HN 0.194 nan 8.270 nan 0.000 0.407 97 L N 4.261 125.628 121.223 0.241 0.000 1.990 97 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 97 L C 1.894 178.886 176.870 0.204 0.000 1.072 97 L CA 2.338 57.309 54.840 0.219 0.000 0.755 97 L CB -0.494 41.691 42.059 0.210 0.000 0.889 97 L HN 0.777 nan 8.230 nan 0.000 0.432 98 D N -1.353 119.167 120.400 0.200 0.000 2.190 98 D HA -0.285 4.355 4.640 -0.000 0.000 0.200 98 D C 1.798 178.212 176.300 0.189 0.000 0.992 98 D CA 1.828 55.938 54.000 0.184 0.000 0.854 98 D CB -0.837 40.066 40.800 0.172 0.000 0.936 98 D HN 0.585 nan 8.370 nan 0.000 0.462 99 N N 0.083 118.904 118.700 0.203 0.000 2.173 99 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 99 N C 1.781 177.436 175.510 0.242 0.000 1.025 99 N CA 1.506 54.667 53.050 0.186 0.000 0.852 99 N CB -0.034 38.590 38.487 0.229 0.000 0.998 99 N HN 0.031 nan 8.380 nan 0.000 0.427 100 V N 0.244 120.315 119.914 0.262 0.000 2.252 100 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 100 V C 2.344 178.550 176.094 0.187 0.000 1.056 100 V CA 1.637 64.103 62.300 0.275 0.000 1.022 100 V CB -0.758 31.253 31.823 0.313 0.000 0.641 100 V HN 0.211 nan 8.190 nan 0.000 0.445 101 V N -0.850 119.188 119.914 0.208 0.000 2.250 101 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 101 V C 2.200 178.367 176.094 0.122 0.000 1.060 101 V CA 2.837 65.274 62.300 0.227 0.000 1.030 101 V CB -0.782 31.205 31.823 0.274 0.000 0.643 101 V HN 0.695 nan 8.190 nan 0.000 0.445 102 Y N 1.533 121.855 120.300 0.037 0.000 2.053 102 Y HA -0.285 4.265 4.550 -0.000 0.000 0.277 102 Y C 2.627 178.460 175.900 -0.112 0.000 1.159 102 Y CA 1.990 60.076 58.100 -0.023 0.000 1.125 102 Y CB -0.355 38.086 38.460 -0.032 0.000 0.969 102 Y HN 0.113 nan 8.280 nan 0.000 0.492 103 R N -0.057 120.403 120.500 -0.068 0.000 2.377 103 R HA -0.073 4.267 4.340 -0.000 0.000 0.207 103 R C 0.718 176.798 176.300 -0.366 0.000 1.075 103 R CA 0.929 56.891 56.100 -0.230 0.000 1.035 103 R CB -0.418 29.862 30.300 -0.033 0.000 0.857 103 R HN 0.461 nan 8.270 nan 0.000 0.475 104 M N -0.274 119.061 119.600 -0.442 0.000 2.869 104 M HA 0.163 4.643 4.480 -0.000 0.000 0.338 104 M C 0.741 176.470 176.300 -0.951 0.000 1.227 104 M CA -0.083 54.807 55.300 -0.684 0.000 0.946 104 M CB 1.358 33.489 32.600 -0.782 0.000 1.299 104 M HN 0.364 nan 8.290 nan 0.000 0.518 105 G N 0.873 109.316 108.800 -0.596 0.000 3.163 105 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.227 105 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.227 105 G C 0.081 174.857 174.900 -0.207 0.000 1.300 105 G CA 0.014 44.873 45.100 -0.402 0.000 0.867 105 G HN 0.428 nan 8.290 nan 0.000 0.533 106 F N 2.537 122.427 119.950 -0.100 0.000 2.635 106 F HA 0.402 4.929 4.527 0.000 0.000 0.379 106 F C 1.452 177.227 175.800 -0.042 0.000 1.094 106 F CA 0.568 58.537 58.000 -0.053 0.000 1.300 106 F CB -0.775 38.213 39.000 -0.019 0.000 1.035 106 F HN 1.635 nan 8.300 nan 0.000 0.581 107 G N 1.412 110.319 108.800 0.177 0.000 3.276 107 G HA2 0.173 4.133 3.960 -0.000 0.000 0.679 107 G HA3 0.173 4.133 3.960 -0.000 0.000 0.679 107 G C 0.626 175.584 174.900 0.097 0.000 0.911 107 G CA -0.321 44.860 45.100 0.136 0.000 0.797 107 G HN 1.262 nan 8.290 nan 0.000 0.503 108 A N 2.414 125.293 122.820 0.099 0.000 1.883 108 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 108 A C 1.925 179.666 177.584 0.262 0.000 1.186 108 A CA 2.715 54.812 52.037 0.099 0.000 0.624 108 A CB -0.389 18.665 19.000 0.090 0.000 0.822 108 A HN 2.507 nan 8.150 nan 0.000 0.444 109 T N -5.105 109.638 114.554 0.315 0.000 2.924 109 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 109 T C 0.641 175.503 174.700 0.271 0.000 1.045 109 T CA -0.681 61.643 62.100 0.373 0.000 1.015 109 T CB 1.655 70.621 68.868 0.164 0.000 1.103 109 T HN 0.272 nan 8.240 nan 0.000 0.496 110 R N 0.740 121.148 120.500 -0.154 0.000 2.103 110 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 110 R C 2.659 178.974 176.300 0.025 0.000 1.142 110 R CA 1.591 57.606 56.100 -0.141 0.000 0.960 110 R CB -0.994 29.065 30.300 -0.402 0.000 0.858 110 R HN 0.849 nan 8.270 nan 0.000 0.439 111 A N 1.037 123.867 122.820 0.017 0.000 1.978 111 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 111 A C 2.020 179.653 177.584 0.081 0.000 1.170 111 A CA 1.701 53.774 52.037 0.060 0.000 0.636 111 A CB -0.397 18.640 19.000 0.063 0.000 0.810 111 A HN 0.480 nan 8.150 nan 0.000 0.448 112 E N -0.313 119.944 120.200 0.095 0.000 2.076 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 112 E C 2.139 178.799 176.600 0.101 0.000 0.979 112 E CA 0.796 57.250 56.400 0.090 0.000 0.807 112 E CB -0.264 29.497 29.700 0.101 0.000 0.761 112 E HN 0.507 nan 8.360 nan 0.000 0.454 113 A N 2.584 125.493 122.820 0.148 0.000 1.908 113 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 113 A C 2.244 179.909 177.584 0.135 0.000 1.181 113 A CA 1.683 53.818 52.037 0.164 0.000 0.627 113 A CB -0.785 18.349 19.000 0.223 0.000 0.818 113 A HN 0.247 nan 8.150 nan 0.000 0.445 114 R N 0.133 120.710 120.500 0.127 0.000 2.133 114 R HA -0.293 4.047 4.340 -0.000 0.000 0.245 114 R C 2.249 178.633 176.300 0.140 0.000 1.137 114 R CA 2.583 58.761 56.100 0.130 0.000 0.947 114 R CB -0.765 29.608 30.300 0.121 0.000 0.865 114 R HN 0.715 nan 8.270 nan 0.000 0.437 115 Q N 0.305 120.172 119.800 0.112 0.000 2.096 115 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 115 Q C 2.466 178.531 176.000 0.107 0.000 0.982 115 Q CA 1.905 57.766 55.803 0.097 0.000 0.850 115 Q CB -0.159 28.527 28.738 -0.087 0.000 0.901 115 Q HN 0.499 nan 8.270 nan 0.000 0.422 116 L N -0.256 121.001 121.223 0.057 0.000 2.042 116 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 116 L C 2.351 179.281 176.870 0.101 0.000 1.076 116 L CA 1.054 55.928 54.840 0.057 0.000 0.749 116 L CB -0.462 41.627 42.059 0.050 0.000 0.893 116 L HN 0.207 nan 8.230 nan 0.000 0.432 117 V N -1.206 118.778 119.914 0.117 0.000 2.223 117 V HA -0.297 3.823 4.120 -0.000 0.000 0.244 117 V C 2.600 178.762 176.094 0.113 0.000 1.045 117 V CA 2.040 64.402 62.300 0.103 0.000 1.000 117 V CB -0.816 31.074 31.823 0.113 0.000 0.635 117 V HN 0.496 nan 8.190 nan 0.000 0.445 118 S N -0.268 115.524 115.700 0.153 0.000 2.420 118 S HA -0.246 4.224 4.470 -0.000 0.000 0.237 118 S C 1.475 176.100 174.600 0.042 0.000 1.023 118 S CA 1.609 59.876 58.200 0.111 0.000 0.991 118 S CB -0.543 62.737 63.200 0.133 0.000 0.792 118 S HN 0.793 nan 8.310 nan 0.000 0.488 119 H N 0.827 119.911 119.070 0.024 0.000 2.660 119 H HA 0.430 4.986 4.556 -0.000 0.000 0.310 119 H C 0.408 175.737 175.328 0.003 0.000 1.080 119 H CA -0.050 56.006 56.048 0.014 0.000 1.145 119 H CB -0.197 29.573 29.762 0.014 0.000 1.432 119 H HN 0.247 nan 8.280 nan 0.000 0.542 120 K N -0.579 119.862 120.400 0.069 0.000 2.975 120 K HA -0.256 4.064 4.320 -0.000 0.000 0.257 120 K C 0.982 177.597 176.600 0.024 0.000 1.005 120 K CA 0.663 56.968 56.287 0.031 0.000 0.738 120 K CB -1.366 31.142 32.500 0.014 0.000 1.236 120 K HN 0.570 nan 8.250 nan 0.000 0.483 121 A N -0.375 122.466 122.820 0.035 0.000 2.238 121 A HA 0.203 4.523 4.320 -0.000 0.000 0.210 121 A C 0.490 178.044 177.584 -0.051 0.000 1.179 121 A CA 0.230 52.263 52.037 -0.007 0.000 0.827 121 A CB 0.219 19.218 19.000 -0.002 0.000 0.856 121 A HN 0.210 nan 8.150 nan 0.000 0.488 122 I N -1.126 119.425 120.570 -0.032 0.000 2.797 122 I HA 0.619 4.789 4.170 -0.000 0.000 0.307 122 I C -0.349 175.734 176.117 -0.058 0.000 1.033 122 I CA -0.957 60.312 61.300 -0.051 0.000 1.071 122 I CB 1.353 39.348 38.000 -0.008 0.000 1.255 122 I HN 0.298 nan 8.210 nan 0.000 0.445 123 M N 4.313 123.875 119.600 -0.063 0.000 2.238 123 M HA 0.517 4.997 4.480 -0.000 0.000 0.278 123 M C -2.112 174.149 176.300 -0.066 0.000 1.040 123 M CA -0.412 54.847 55.300 -0.069 0.000 0.969 123 M CB 1.881 34.450 32.600 -0.052 0.000 1.694 123 M HN 0.233 nan 8.290 nan 0.000 0.472 124 V N 5.537 125.382 119.914 -0.115 0.000 2.350 124 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 124 V C -0.124 175.940 176.094 -0.050 0.000 1.028 124 V CA -0.418 61.821 62.300 -0.102 0.000 0.860 124 V CB 0.880 32.559 31.823 -0.240 0.000 0.990 124 V HN 1.090 nan 8.190 nan 0.000 0.453 125 N N 4.277 122.974 118.700 -0.005 0.000 2.648 125 N HA -0.163 4.577 4.740 -0.000 0.000 0.265 125 N C 1.026 176.538 175.510 0.004 0.000 1.100 125 N CA 1.208 54.266 53.050 0.012 0.000 0.715 125 N CB -0.880 37.621 38.487 0.025 0.000 0.881 125 N HN 1.421 nan 8.380 nan 0.000 0.548 126 G N -0.672 108.128 108.800 -0.000 0.000 2.296 126 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.282 126 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.282 126 G C 0.115 175.010 174.900 -0.009 0.000 1.014 126 G CA 0.995 46.093 45.100 -0.003 0.000 0.812 126 G HN 0.606 nan 8.290 nan 0.000 0.508 127 R N -1.321 119.166 120.500 -0.021 0.000 2.533 127 R HA 0.577 4.917 4.340 -0.000 0.000 0.288 127 R C -0.170 176.099 176.300 -0.051 0.000 1.039 127 R CA -0.493 55.592 56.100 -0.026 0.000 0.909 127 R CB 1.944 32.235 30.300 -0.015 0.000 1.195 127 R HN 0.487 nan 8.270 nan 0.000 0.438 128 V N 4.730 124.621 119.914 -0.039 0.000 2.614 128 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 128 V C -0.760 175.299 176.094 -0.058 0.000 1.049 128 V CA 0.129 62.402 62.300 -0.046 0.000 1.038 128 V CB 1.142 32.950 31.823 -0.025 0.000 0.980 128 V HN 0.487 nan 8.190 nan 0.000 0.481 129 V N 6.695 126.560 119.914 -0.082 0.000 2.888 129 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 129 V C -0.158 175.918 176.094 -0.030 0.000 1.114 129 V CA -0.488 61.759 62.300 -0.088 0.000 0.940 129 V CB 2.213 33.861 31.823 -0.292 0.000 1.021 129 V HN 0.964 nan 8.190 nan 0.000 0.426 130 N N 2.792 121.504 118.700 0.020 0.000 2.377 130 N HA 0.248 4.988 4.740 -0.000 0.000 0.259 130 N C -0.684 174.873 175.510 0.079 0.000 1.332 130 N CA -0.144 52.934 53.050 0.045 0.000 0.877 130 N CB 0.800 39.304 38.487 0.028 0.000 1.299 130 N HN 0.592 nan 8.380 nan 0.000 0.501 131 I N 1.393 122.033 120.570 0.116 0.000 2.412 131 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 131 I C 1.485 177.717 176.117 0.191 0.000 1.063 131 I CA -0.591 60.804 61.300 0.158 0.000 1.193 131 I CB 1.428 39.553 38.000 0.208 0.000 1.370 131 I HN 0.040 nan 8.210 nan 0.000 0.479 132 A N 4.014 126.930 122.820 0.160 0.000 1.940 132 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 132 A C 2.196 179.906 177.584 0.211 0.000 1.190 132 A CA 2.496 54.638 52.037 0.175 0.000 0.647 132 A CB -0.581 18.514 19.000 0.158 0.000 0.821 132 A HN 0.733 nan 8.150 nan 0.000 0.457 133 S N -2.126 113.695 115.700 0.202 0.000 2.786 133 S HA 0.104 4.574 4.470 -0.000 0.000 0.223 133 S C 0.266 174.991 174.600 0.209 0.000 0.956 133 S CA -0.347 57.985 58.200 0.219 0.000 0.961 133 S CB -0.825 62.478 63.200 0.172 0.000 0.784 133 S HN 0.456 nan 8.310 nan 0.000 0.519 134 Y N 2.540 122.899 120.300 0.098 0.000 2.544 134 Y HA 0.276 4.826 4.550 -0.000 0.000 0.330 134 Y C 0.519 176.453 175.900 0.056 0.000 1.136 134 Y CA -0.396 57.743 58.100 0.066 0.000 1.417 134 Y CB 0.402 38.893 38.460 0.051 0.000 1.229 134 Y HN 0.171 nan 8.280 nan 0.000 0.532 135 Q N 4.483 124.175 119.800 -0.181 0.000 2.295 135 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 135 Q C -1.337 174.656 176.000 -0.012 0.000 0.976 135 Q CA -0.283 55.477 55.803 -0.072 0.000 0.923 135 Q CB 0.825 29.485 28.738 -0.130 0.000 1.185 135 Q HN 0.588 nan 8.270 nan 0.000 0.410 136 V N 4.121 124.035 119.914 0.001 0.000 2.368 136 V HA 0.332 4.452 4.120 -0.000 0.000 0.266 136 V C 0.276 176.048 176.094 -0.537 0.000 1.045 136 V CA -0.486 61.710 62.300 -0.173 0.000 0.899 136 V CB 0.612 32.259 31.823 -0.293 0.000 1.006 136 V HN 0.922 nan 8.190 nan 0.000 0.470 137 S N 7.386 122.891 115.700 -0.325 0.000 2.655 137 S HA 0.559 5.029 4.470 -0.000 0.000 0.265 137 S C -2.238 172.185 174.600 -0.295 0.000 1.240 137 S CA -1.205 56.838 58.200 -0.261 0.000 0.986 137 S CB 1.245 64.397 63.200 -0.080 0.000 0.985 137 S HN 0.582 nan 8.310 nan 0.000 0.562 138 P HA 0.216 nan 4.420 nan 0.000 0.273 138 P C -0.175 177.261 177.300 0.227 0.000 1.250 138 P CA -0.019 63.297 63.100 0.359 0.000 0.793 138 P CB 0.102 31.971 31.700 0.280 0.000 1.011 139 N N -2.464 116.401 118.700 0.275 0.000 2.927 139 N HA -0.146 4.594 4.740 -0.000 0.000 0.220 139 N C -0.187 175.420 175.510 0.162 0.000 0.845 139 N CA 1.468 54.623 53.050 0.176 0.000 1.089 139 N CB -2.037 36.518 38.487 0.113 0.000 0.994 139 N HN 0.536 nan 8.380 nan 0.000 0.616 140 D N 1.209 121.705 120.400 0.160 0.000 2.472 140 D HA 0.183 4.823 4.640 -0.000 0.000 0.237 140 D C 0.772 177.164 176.300 0.153 0.000 1.141 140 D CA 0.206 54.273 54.000 0.112 0.000 0.875 140 D CB 0.896 41.718 40.800 0.035 0.000 1.192 140 D HN 0.191 nan 8.370 nan 0.000 0.450 141 V N -0.036 119.941 119.914 0.105 0.000 2.328 141 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 141 V C 0.109 176.265 176.094 0.102 0.000 1.021 141 V CA -0.963 61.402 62.300 0.108 0.000 0.838 141 V CB 1.337 33.206 31.823 0.077 0.000 0.999 141 V HN 0.164 nan 8.190 nan 0.000 0.447 142 V N 5.726 125.730 119.914 0.149 0.000 2.353 142 V HA 0.560 4.680 4.120 -0.000 0.000 0.264 142 V C 0.745 176.975 176.094 0.227 0.000 1.049 142 V CA 0.483 62.889 62.300 0.176 0.000 0.896 142 V CB 0.561 32.527 31.823 0.238 0.000 1.025 142 V HN 1.184 nan 8.190 nan 0.000 0.475 143 S N 5.811 121.577 115.700 0.110 0.000 2.715 143 S HA 0.818 5.288 4.470 -0.000 0.000 0.307 143 S C -0.717 173.795 174.600 -0.147 0.000 1.119 143 S CA -0.931 57.282 58.200 0.022 0.000 0.937 143 S CB 2.128 65.329 63.200 0.003 0.000 1.150 143 S HN 0.372 nan 8.310 nan 0.000 0.521 144 I N 0.898 121.299 120.570 -0.282 0.000 2.530 144 I HA 0.435 4.605 4.170 -0.000 0.000 0.297 144 I C 0.274 176.283 176.117 -0.179 0.000 1.011 144 I CA -1.022 60.081 61.300 -0.329 0.000 1.107 144 I CB 1.616 39.286 38.000 -0.550 0.000 1.285 144 I HN 0.502 nan 8.210 nan 0.000 0.436 145 R N 3.476 123.897 120.500 -0.132 0.000 2.421 145 R HA -0.007 4.333 4.340 -0.000 0.000 0.305 145 R C 0.892 177.144 176.300 -0.081 0.000 1.039 145 R CA -0.092 55.959 56.100 -0.082 0.000 1.003 145 R CB 0.728 30.994 30.300 -0.056 0.000 0.959 145 R HN 0.627 nan 8.270 nan 0.000 0.427 146 E N 3.656 123.819 120.200 -0.063 0.000 2.114 146 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 146 E C 1.030 177.603 176.600 -0.044 0.000 1.008 146 E CA 1.878 58.246 56.400 -0.053 0.000 0.810 146 E CB -0.367 29.311 29.700 -0.037 0.000 0.739 146 E HN 0.521 nan 8.360 nan 0.000 0.456 147 K N 0.268 120.647 120.400 -0.035 0.000 2.574 147 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 147 K C 1.289 177.871 176.600 -0.030 0.000 1.035 147 K CA 1.241 57.512 56.287 -0.026 0.000 0.982 147 K CB 0.083 32.573 32.500 -0.017 0.000 0.795 147 K HN 0.237 nan 8.250 nan 0.000 0.491 148 A N 0.957 123.749 122.820 -0.046 0.000 2.606 148 A HA 0.095 4.415 4.320 -0.000 0.000 0.230 148 A C 1.548 179.084 177.584 -0.080 0.000 1.279 148 A CA -0.172 51.832 52.037 -0.054 0.000 1.010 148 A CB 0.077 19.044 19.000 -0.054 0.000 1.271 148 A HN 0.338 nan 8.150 nan 0.000 0.584 149 K N -0.141 120.206 120.400 -0.089 0.000 2.296 149 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 149 K C 1.323 177.884 176.600 -0.065 0.000 1.048 149 K CA 1.457 57.680 56.287 -0.107 0.000 0.966 149 K CB -0.036 32.397 32.500 -0.112 0.000 0.754 149 K HN 0.041 nan 8.250 nan 0.000 0.466 150 K N 1.817 122.189 120.400 -0.046 0.000 2.387 150 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 150 K C 0.126 176.711 176.600 -0.025 0.000 1.022 150 K CA -0.096 56.173 56.287 -0.030 0.000 1.128 150 K CB 0.038 32.524 32.500 -0.023 0.000 0.853 150 K HN 0.326 nan 8.250 nan 0.000 0.523 151 Q N -0.598 119.183 119.800 -0.032 0.000 2.651 151 Q HA -0.002 4.338 4.340 -0.000 0.000 0.224 151 Q C 0.942 176.931 176.000 -0.017 0.000 1.094 151 Q CA 0.612 56.400 55.803 -0.025 0.000 1.018 151 Q CB 0.913 29.632 28.738 -0.033 0.000 1.292 151 Q HN 0.247 nan 8.270 nan 0.000 0.588 152 S N 0.369 116.062 115.700 -0.012 0.000 2.341 152 S HA -0.139 4.331 4.470 -0.000 0.000 0.216 152 S C 1.816 176.415 174.600 -0.001 0.000 1.034 152 S CA 1.073 59.270 58.200 -0.006 0.000 0.964 152 S CB -0.260 62.938 63.200 -0.004 0.000 0.882 152 S HN 0.716 nan 8.310 nan 0.000 0.469 153 R N 1.642 122.141 120.500 -0.001 0.000 2.113 153 R HA -0.131 4.209 4.340 -0.000 0.000 0.244 153 R C 2.084 178.396 176.300 0.020 0.000 1.142 153 R CA 2.162 58.267 56.100 0.008 0.000 0.953 153 R CB -1.919 28.384 30.300 0.004 0.000 0.860 153 R HN 0.436 nan 8.270 nan 0.000 0.438 154 V N 1.668 121.589 119.914 0.013 0.000 2.217 154 V HA -0.395 3.725 4.120 -0.000 0.000 0.248 154 V C 2.544 178.668 176.094 0.051 0.000 1.050 154 V CA 2.351 64.669 62.300 0.031 0.000 1.007 154 V CB -1.253 30.559 31.823 -0.019 0.000 0.639 154 V HN 0.562 nan 8.190 nan 0.000 0.452 155 K N 2.649 123.066 120.400 0.028 0.000 2.020 155 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 155 K C 2.317 178.930 176.600 0.021 0.000 1.050 155 K CA 2.285 58.588 56.287 0.027 0.000 0.929 155 K CB -1.314 31.194 32.500 0.012 0.000 0.714 155 K HN 0.590 nan 8.250 nan 0.000 0.443 156 A N 1.948 124.777 122.820 0.016 0.000 1.986 156 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 156 A C 2.534 180.126 177.584 0.012 0.000 1.171 156 A CA 2.320 54.365 52.037 0.013 0.000 0.640 156 A CB -0.773 18.236 19.000 0.014 0.000 0.811 156 A HN 0.588 nan 8.150 nan 0.000 0.451 157 A N -0.415 122.418 122.820 0.021 0.000 1.873 157 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 157 A C 1.921 179.489 177.584 -0.026 0.000 1.186 157 A CA 1.511 53.553 52.037 0.009 0.000 0.616 157 A CB -0.581 18.443 19.000 0.039 0.000 0.823 157 A HN 0.467 nan 8.150 nan 0.000 0.442 158 L N 0.137 121.357 121.223 -0.006 0.000 2.551 158 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 158 L C 2.223 179.072 176.870 -0.035 0.000 1.153 158 L CA 1.131 55.950 54.840 -0.035 0.000 0.851 158 L CB -0.423 41.639 42.059 0.004 0.000 0.959 158 L HN 0.530 nan 8.230 nan 0.000 0.451 159 E N 1.126 121.314 120.200 -0.020 0.000 2.110 159 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 159 E C 1.519 178.105 176.600 -0.025 0.000 0.988 159 E CA 1.186 57.576 56.400 -0.016 0.000 0.804 159 E CB 0.174 29.871 29.700 -0.006 0.000 0.745 159 E HN 0.512 nan 8.360 nan 0.000 0.458 160 L N -2.647 118.557 121.223 -0.031 0.000 2.766 160 L HA 0.453 4.793 4.340 -0.000 0.000 0.242 160 L C 1.941 178.773 176.870 -0.062 0.000 1.136 160 L CA 0.694 55.515 54.840 -0.032 0.000 0.933 160 L CB -0.869 41.184 42.059 -0.010 0.000 1.241 160 L HN -0.058 nan 8.230 nan 0.000 0.522 161 A N 2.057 124.820 122.820 -0.095 0.000 1.845 161 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 161 A C 2.262 179.769 177.584 -0.128 0.000 1.195 161 A CA 1.874 53.820 52.037 -0.151 0.000 0.616 161 A CB -0.521 18.368 19.000 -0.186 0.000 0.832 161 A HN 0.571 nan 8.150 nan 0.000 0.443 162 E N 0.770 120.909 120.200 -0.101 0.000 2.204 162 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 162 E C 1.701 178.261 176.600 -0.066 0.000 0.990 162 E CA 1.702 58.050 56.400 -0.086 0.000 0.821 162 E CB -0.648 29.012 29.700 -0.067 0.000 0.750 162 E HN 0.789 nan 8.360 nan 0.000 0.477 163 Q N 0.033 119.801 119.800 -0.053 0.000 2.123 163 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 163 Q C 1.358 177.339 176.000 -0.031 0.000 0.966 163 Q CA 0.740 56.523 55.803 -0.033 0.000 0.845 163 Q CB 0.045 28.771 28.738 -0.020 0.000 0.907 163 Q HN 0.032 nan 8.270 nan 0.000 0.439 164 R N 0.765 121.237 120.500 -0.047 0.000 2.745 164 R HA 0.049 4.389 4.340 -0.000 0.000 0.251 164 R C 0.664 176.925 176.300 -0.066 0.000 1.257 164 R CA -0.174 55.901 56.100 -0.041 0.000 1.102 164 R CB 0.134 30.397 30.300 -0.063 0.000 1.151 164 R HN -0.038 nan 8.270 nan 0.000 0.571 165 E N 0.760 120.916 120.200 -0.074 0.000 4.318 165 E HA 0.123 4.473 4.350 -0.000 0.000 0.486 165 E C -0.738 175.774 176.600 -0.145 0.000 1.535 165 E CA 0.832 57.178 56.400 -0.090 0.000 3.006 165 E CB 0.324 29.977 29.700 -0.078 0.000 1.318 165 E HN 0.302 nan 8.360 nan 0.000 0.636 166 K N 0.146 120.439 120.400 -0.179 0.000 2.561 166 K HA 0.267 4.587 4.320 -0.000 0.000 0.254 166 K C -2.542 173.832 176.600 -0.376 0.000 0.942 166 K CA -1.572 54.565 56.287 -0.250 0.000 0.818 166 K CB 2.041 34.426 32.500 -0.192 0.000 1.306 166 K HN 0.361 nan 8.250 nan 0.000 0.435 167 P HA 0.029 nan 4.420 nan 0.000 0.260 167 P C -0.008 176.713 177.300 -0.964 0.000 1.651 167 P CA -0.238 62.188 63.100 -1.124 0.000 1.139 167 P CB -0.295 30.713 31.700 -1.153 0.000 1.756 168 T N -0.414 113.793 114.554 -0.578 0.000 4.354 168 T HA 0.128 4.478 4.350 -0.000 0.000 0.234 168 T C 0.081 174.791 174.700 0.016 0.000 0.798 168 T CA -0.485 61.497 62.100 -0.196 0.000 0.885 168 T CB -1.432 67.428 68.868 -0.013 0.000 1.350 168 T HN 0.663 nan 8.240 nan 0.000 0.755 169 W N 0.803 122.019 121.300 -0.139 0.000 0.655 169 W HA 0.454 5.114 4.660 -0.000 0.000 0.149 169 W C -1.468 174.891 176.519 -0.268 0.000 0.639 169 W CA -1.541 55.694 57.345 -0.183 0.000 0.626 169 W CB -0.591 28.750 29.460 -0.198 0.000 0.715 169 W HN 0.335 nan 8.180 nan 0.000 0.353 170 L N -1.356 119.658 121.223 -0.348 0.000 2.592 170 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 170 L C -0.531 176.204 176.870 -0.225 0.000 0.926 170 L CA -1.443 53.229 54.840 -0.280 0.000 0.885 170 L CB 1.435 43.268 42.059 -0.377 0.000 1.380 170 L HN -0.022 nan 8.230 nan 0.000 0.415 171 E N 1.228 121.358 120.200 -0.117 0.000 2.319 171 E HA 0.655 5.005 4.350 -0.000 0.000 0.268 171 E C -1.150 175.398 176.600 -0.088 0.000 1.050 171 E CA -0.820 55.525 56.400 -0.092 0.000 0.878 171 E CB 2.577 32.254 29.700 -0.038 0.000 1.066 171 E HN 0.584 nan 8.360 nan 0.000 0.406 172 V N 3.467 123.325 119.914 -0.094 0.000 2.614 172 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 172 V C -1.465 174.599 176.094 -0.050 0.000 1.031 172 V CA -0.666 61.580 62.300 -0.089 0.000 0.899 172 V CB 1.584 33.288 31.823 -0.197 0.000 1.037 172 V HN 0.707 nan 8.190 nan 0.000 0.456 173 D N 5.828 126.230 120.400 0.003 0.000 2.453 173 D HA 0.327 4.967 4.640 -0.000 0.000 0.223 173 D C 1.198 177.524 176.300 0.043 0.000 1.183 173 D CA 0.464 54.472 54.000 0.013 0.000 0.933 173 D CB 1.850 42.663 40.800 0.022 0.000 1.038 173 D HN 0.783 nan 8.370 nan 0.000 0.513 174 A N 3.457 126.291 122.820 0.023 0.000 2.084 174 A HA -0.123 4.197 4.320 -0.000 0.000 0.221 174 A C 2.029 179.644 177.584 0.052 0.000 1.161 174 A CA 1.654 53.723 52.037 0.052 0.000 0.653 174 A CB -0.468 18.538 19.000 0.011 0.000 0.802 174 A HN 0.623 nan 8.150 nan 0.000 0.457 175 G N 0.231 109.049 108.800 0.030 0.000 2.545 175 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 175 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 175 G C 1.154 176.069 174.900 0.024 0.000 1.218 175 G CA 1.240 46.353 45.100 0.021 0.000 0.787 175 G HN 0.580 nan 8.290 nan 0.000 0.571 176 K N 0.384 120.802 120.400 0.029 0.000 2.576 176 K HA 0.386 4.706 4.320 -0.000 0.000 0.209 176 K C 0.271 176.887 176.600 0.026 0.000 1.049 176 K CA -0.399 55.899 56.287 0.019 0.000 1.140 176 K CB 0.365 32.873 32.500 0.013 0.000 0.871 176 K HN 0.122 nan 8.250 nan 0.000 0.479 177 M N 0.435 120.077 119.600 0.070 0.000 2.399 177 M HA -0.199 4.281 4.480 -0.000 0.000 0.191 177 M C -0.846 175.568 176.300 0.190 0.000 0.732 177 M CA 0.941 56.314 55.300 0.121 0.000 0.512 177 M CB -2.275 30.252 32.600 -0.121 0.000 1.191 177 M HN 0.225 nan 8.290 nan 0.000 0.894 178 E N 0.461 120.794 120.200 0.221 0.000 2.446 178 E HA 0.882 5.232 4.350 -0.000 0.000 0.251 178 E C 0.980 177.717 176.600 0.228 0.000 1.087 178 E CA 0.005 56.516 56.400 0.185 0.000 0.937 178 E CB 1.556 31.311 29.700 0.092 0.000 1.254 178 E HN 0.541 nan 8.360 nan 0.000 0.479 179 G N 0.815 109.701 108.800 0.144 0.000 3.163 179 G HA2 0.135 4.095 3.960 -0.000 0.000 0.266 179 G HA3 0.135 4.095 3.960 -0.000 0.000 0.266 179 G C -0.708 174.257 174.900 0.108 0.000 3.692 179 G CA -0.642 44.511 45.100 0.089 0.000 0.490 179 G HN 0.233 nan 8.290 nan 0.000 0.318 180 T N 1.253 115.853 114.554 0.076 0.000 2.897 180 T HA 0.357 4.707 4.350 -0.000 0.000 0.294 180 T C -0.235 174.556 174.700 0.151 0.000 1.004 180 T CA 0.039 62.207 62.100 0.113 0.000 1.106 180 T CB 1.513 70.424 68.868 0.072 0.000 0.949 180 T HN 0.344 nan 8.240 nan 0.000 0.520 181 F N 3.272 123.266 119.950 0.074 0.000 2.395 181 F HA 0.313 4.840 4.527 0.000 0.000 0.347 181 F C 1.456 177.326 175.800 0.118 0.000 1.157 181 F CA -0.705 57.364 58.000 0.115 0.000 1.272 181 F CB -0.145 38.929 39.000 0.124 0.000 1.607 181 F HN 0.551 nan 8.300 nan 0.000 0.571 182 K N 1.817 122.226 120.400 0.014 0.000 2.013 182 K HA -0.224 4.096 4.320 -0.000 0.000 0.225 182 K C 0.218 176.862 176.600 0.073 0.000 1.056 182 K CA 2.009 58.319 56.287 0.038 0.000 0.971 182 K CB 0.049 32.551 32.500 0.004 0.000 0.731 182 K HN 0.544 nan 8.250 nan 0.000 0.450 183 R N -1.383 119.105 120.500 -0.020 0.000 2.741 183 R HA 0.271 4.611 4.340 -0.000 0.000 0.276 183 R C -1.485 174.751 176.300 -0.107 0.000 1.028 183 R CA -1.019 55.106 56.100 0.041 0.000 0.865 183 R CB 0.248 30.577 30.300 0.050 0.000 1.268 183 R HN -0.285 nan 8.270 nan 0.000 0.475 184 K N 2.029 122.432 120.400 0.005 0.000 2.489 184 K HA 0.146 4.466 4.320 -0.000 0.000 0.278 184 K C -1.962 174.390 176.600 -0.414 0.000 1.000 184 K CA -1.147 55.066 56.287 -0.123 0.000 1.012 184 K CB 0.151 32.633 32.500 -0.031 0.000 0.903 184 K HN 0.555 nan 8.250 nan 0.000 0.485 185 P HA 0.041 nan 4.420 nan 0.000 0.275 185 P C 0.094 177.075 177.300 -0.532 0.000 1.276 185 P CA -0.152 62.245 63.100 -1.172 0.000 0.782 185 P CB 0.636 31.037 31.700 -2.165 0.000 0.851 186 E N 3.085 123.107 120.200 -0.298 0.000 2.438 186 E HA -0.107 4.243 4.350 -0.000 0.000 0.261 186 E C 1.311 177.826 176.600 -0.142 0.000 1.103 186 E CA 0.047 56.353 56.400 -0.157 0.000 0.959 186 E CB 0.582 30.237 29.700 -0.075 0.000 0.958 186 E HN 0.236 nan 8.360 nan 0.000 0.447 187 R N 1.646 122.092 120.500 -0.091 0.000 2.211 187 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 187 R C 1.756 178.036 176.300 -0.035 0.000 1.144 187 R CA 2.063 58.126 56.100 -0.061 0.000 0.992 187 R CB -0.184 30.093 30.300 -0.040 0.000 0.869 187 R HN 0.359 nan 8.270 nan 0.000 0.462 188 S N 0.685 116.369 115.700 -0.025 0.000 2.311 188 S HA -0.106 4.364 4.470 -0.000 0.000 0.209 188 S C 1.160 175.783 174.600 0.037 0.000 1.029 188 S CA 1.205 59.410 58.200 0.007 0.000 0.968 188 S CB -0.482 62.726 63.200 0.013 0.000 0.946 188 S HN 0.635 nan 8.310 nan 0.000 0.450 189 D N 1.236 121.674 120.400 0.064 0.000 2.389 189 D HA -0.053 4.587 4.640 -0.000 0.000 0.221 189 D C 1.255 177.689 176.300 0.222 0.000 0.974 189 D CA 0.465 54.577 54.000 0.186 0.000 0.923 189 D CB -0.204 40.798 40.800 0.337 0.000 0.892 189 D HN 0.277 nan 8.370 nan 0.000 0.518 190 L N 0.160 121.396 121.223 0.022 0.000 2.638 190 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 190 L C 0.824 177.723 176.870 0.049 0.000 1.099 190 L CA -0.105 54.730 54.840 -0.008 0.000 0.883 190 L CB 0.106 42.044 42.059 -0.202 0.000 1.136 190 L HN 0.089 nan 8.230 nan 0.000 0.492 191 S N 0.469 116.195 115.700 0.044 0.000 2.658 191 S HA 0.505 4.975 4.470 -0.000 0.000 0.249 191 S C 0.187 174.831 174.600 0.074 0.000 1.363 191 S CA 0.101 58.330 58.200 0.049 0.000 0.964 191 S CB 1.296 64.517 63.200 0.035 0.000 0.973 191 S HN 0.433 nan 8.310 nan 0.000 0.588 192 A N -0.457 122.403 122.820 0.067 0.000 2.366 192 A HA 0.365 4.685 4.320 -0.000 0.000 0.288 192 A C -0.818 176.804 177.584 0.064 0.000 1.012 192 A CA -0.216 51.868 52.037 0.078 0.000 0.554 192 A CB -0.647 18.416 19.000 0.105 0.000 1.527 192 A HN 0.688 nan 8.150 nan 0.000 0.659 193 D N 0.933 121.372 120.400 0.065 0.000 2.494 193 D HA 0.136 4.776 4.640 -0.000 0.000 0.249 193 D C -0.087 176.245 176.300 0.054 0.000 1.223 193 D CA 0.779 54.809 54.000 0.050 0.000 0.865 193 D CB -0.108 40.717 40.800 0.041 0.000 0.974 193 D HN 0.435 nan 8.370 nan 0.000 0.491 194 I N 1.549 122.158 120.570 0.066 0.000 2.359 194 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 194 I C -1.150 175.012 176.117 0.076 0.000 1.018 194 I CA -0.882 60.461 61.300 0.072 0.000 1.173 194 I CB 0.454 38.509 38.000 0.092 0.000 1.326 194 I HN -0.221 nan 8.210 nan 0.000 0.462 195 N N 6.644 125.399 118.700 0.092 0.000 2.500 195 N HA 0.118 4.858 4.740 -0.000 0.000 0.236 195 N C 0.827 176.458 175.510 0.202 0.000 1.022 195 N CA -0.751 52.386 53.050 0.145 0.000 0.935 195 N CB 0.996 39.599 38.487 0.192 0.000 1.147 195 N HN 0.548 nan 8.380 nan 0.000 0.512 196 E N 2.715 123.015 120.200 0.167 0.000 2.058 196 E HA -0.363 3.987 4.350 -0.000 0.000 0.194 196 E C 1.386 178.091 176.600 0.175 0.000 0.997 196 E CA 1.628 58.116 56.400 0.147 0.000 0.801 196 E CB -1.007 28.763 29.700 0.117 0.000 0.746 196 E HN 0.822 nan 8.360 nan 0.000 0.450 197 H N 2.035 121.127 119.070 0.037 0.000 2.407 197 H HA -0.168 4.388 4.556 0.000 0.000 0.293 197 H C 2.292 177.634 175.328 0.023 0.000 1.122 197 H CA 1.726 57.798 56.048 0.041 0.000 1.232 197 H CB -1.189 28.593 29.762 0.033 0.000 1.361 197 H HN 0.252 nan 8.280 nan 0.000 0.498 198 L N 0.918 121.778 121.223 -0.605 0.000 2.081 198 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 198 L C 2.956 179.669 176.870 -0.260 0.000 1.080 198 L CA 1.966 56.486 54.840 -0.534 0.000 0.754 198 L CB -0.278 41.607 42.059 -0.291 0.000 0.893 198 L HN 0.497 nan 8.230 nan 0.000 0.433 199 I N -3.035 117.438 120.570 -0.161 0.000 2.494 199 I HA -0.091 4.079 4.170 -0.000 0.000 0.250 199 I C 2.362 178.368 176.117 -0.186 0.000 1.112 199 I CA 1.073 62.260 61.300 -0.188 0.000 1.438 199 I CB -0.472 37.446 38.000 -0.136 0.000 1.111 199 I HN 0.039 nan 8.210 nan 0.000 0.431 200 V N 0.085 119.984 119.914 -0.026 0.000 2.688 200 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 200 V C 2.055 178.185 176.094 0.060 0.000 1.084 200 V CA 2.073 64.440 62.300 0.111 0.000 1.103 200 V CB -1.101 30.886 31.823 0.273 0.000 0.688 200 V HN 0.576 nan 8.190 nan 0.000 0.480 201 E N 0.439 120.628 120.200 -0.018 0.000 2.086 201 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 201 E C 2.022 178.609 176.600 -0.022 0.000 0.975 201 E CA 1.046 57.443 56.400 -0.004 0.000 0.813 201 E CB -0.228 29.441 29.700 -0.051 0.000 0.768 201 E HN 0.566 nan 8.360 nan 0.000 0.457 202 L N 0.301 121.469 121.223 -0.093 0.000 2.261 202 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 202 L C 1.244 178.107 176.870 -0.012 0.000 1.114 202 L CA 1.666 56.463 54.840 -0.071 0.000 0.777 202 L CB -0.395 41.557 42.059 -0.177 0.000 0.910 202 L HN 0.173 nan 8.230 nan 0.000 0.440 203 Y N -1.257 118.922 120.300 -0.202 0.000 2.537 203 Y HA 0.134 4.684 4.550 -0.000 0.000 0.303 203 Y C 1.027 176.834 175.900 -0.155 0.000 1.176 203 Y CA -0.211 57.691 58.100 -0.331 0.000 1.273 203 Y CB 0.239 38.086 38.460 -1.022 0.000 1.110 203 Y HN 0.240 nan 8.280 nan 0.000 0.518 204 S N -1.128 114.634 115.700 0.103 0.000 3.053 204 S HA 0.078 4.548 4.470 -0.000 0.000 0.255 204 S C 0.223 174.867 174.600 0.072 0.000 0.976 204 S CA -0.543 57.721 58.200 0.107 0.000 1.159 204 S CB 0.518 63.796 63.200 0.130 0.000 1.110 204 S HN 0.228 nan 8.310 nan 0.000 0.633 205 K N 0.000 120.439 120.400 0.066 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.312 56.287 0.042 0.000 0.838 205 K CB 0.000 32.525 32.500 0.042 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543