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 2qou_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 0.000 177.632 177.584 0.079 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 R N 0.033 120.589 120.500 0.093 0.000 2.570 2 R HA 0.281 4.621 4.340 -0.000 0.000 0.246 2 R C -0.130 176.294 176.300 0.206 0.000 1.417 2 R CA 0.190 56.368 56.100 0.130 0.000 1.525 2 R CB 0.139 30.505 30.300 0.109 0.000 1.403 2 R HN 1.245 nan 8.270 nan 0.000 0.754 3 Y N 0.830 121.145 120.300 0.024 0.000 2.729 3 Y HA -0.483 4.067 4.550 -0.000 0.000 0.483 3 Y C 0.197 176.105 175.900 0.014 0.000 1.111 3 Y CA 2.541 60.651 58.100 0.016 0.000 2.927 3 Y CB -0.872 37.595 38.460 0.011 0.000 0.984 3 Y HN 0.328 nan 8.280 nan 0.000 0.571 4 L N -0.356 120.968 121.223 0.169 0.000 3.677 4 L HA -0.006 4.334 4.340 -0.000 0.000 0.464 4 L C 0.377 177.253 176.870 0.009 0.000 1.278 4 L CA 1.673 56.557 54.840 0.074 0.000 0.806 4 L CB -2.030 40.036 42.059 0.010 0.000 1.610 4 L HN 0.981 nan 8.230 nan 0.000 0.867 5 G N -1.786 107.127 108.800 0.187 0.000 2.650 5 G HA2 0.707 4.667 3.960 -0.000 0.000 0.310 5 G HA3 0.707 4.667 3.960 -0.000 0.000 0.310 5 G C -3.063 172.069 174.900 0.386 0.000 1.270 5 G CA -0.447 44.727 45.100 0.125 0.000 0.810 5 G HN -0.004 nan 8.290 nan 0.000 0.493 6 P HA 0.165 nan 4.420 nan 0.000 0.264 6 P C 0.280 177.689 177.300 0.183 0.000 1.236 6 P CA 0.140 63.369 63.100 0.215 0.000 0.811 6 P CB 1.217 33.001 31.700 0.140 0.000 0.840 7 K N 2.719 123.130 120.400 0.019 0.000 2.001 7 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 7 K C 1.976 178.493 176.600 -0.139 0.000 1.048 7 K CA 0.749 56.935 56.287 -0.168 0.000 0.932 7 K CB -0.376 32.049 32.500 -0.125 0.000 0.715 7 K HN 0.299 nan 8.250 nan 0.000 0.437 8 L N 2.285 123.467 121.223 -0.067 0.000 2.021 8 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 8 L C 2.498 179.338 176.870 -0.050 0.000 1.074 8 L CA 1.794 56.598 54.840 -0.059 0.000 0.760 8 L CB -0.964 41.075 42.059 -0.034 0.000 0.889 8 L HN 0.308 nan 8.230 nan 0.000 0.433 9 K N -0.209 120.183 120.400 -0.013 0.000 2.163 9 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 9 K C 2.123 178.716 176.600 -0.011 0.000 1.048 9 K CA 1.489 57.783 56.287 0.011 0.000 0.928 9 K CB -0.074 32.469 32.500 0.072 0.000 0.716 9 K HN 0.301 nan 8.250 nan 0.000 0.459 10 L N 0.231 121.417 121.223 -0.062 0.000 1.961 10 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 10 L C 2.516 179.340 176.870 -0.077 0.000 1.072 10 L CA 1.606 56.393 54.840 -0.088 0.000 0.749 10 L CB -0.709 41.230 42.059 -0.200 0.000 0.889 10 L HN 0.181 nan 8.230 nan 0.000 0.432 11 S N -0.194 115.448 115.700 -0.097 0.000 2.400 11 S HA -0.220 4.250 4.470 -0.000 0.000 0.234 11 S C 1.957 176.517 174.600 -0.066 0.000 1.049 11 S CA 1.303 59.447 58.200 -0.092 0.000 1.039 11 S CB -0.386 62.749 63.200 -0.108 0.000 0.856 11 S HN 0.347 nan 8.310 nan 0.000 0.465 12 R N 1.147 121.618 120.500 -0.049 0.000 2.082 12 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 12 R C 2.457 178.742 176.300 -0.024 0.000 1.136 12 R CA 1.540 57.621 56.100 -0.032 0.000 0.935 12 R CB -0.766 29.523 30.300 -0.019 0.000 0.842 12 R HN 0.284 nan 8.270 nan 0.000 0.430 13 R N 1.476 121.965 120.500 -0.018 0.000 2.062 13 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 13 R C 2.128 178.416 176.300 -0.020 0.000 1.136 13 R CA 1.582 57.676 56.100 -0.010 0.000 0.948 13 R CB -0.396 29.905 30.300 0.002 0.000 0.845 13 R HN 0.168 nan 8.270 nan 0.000 0.430 14 E N -0.789 119.391 120.200 -0.034 0.000 2.085 14 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 14 E C 1.339 177.915 176.600 -0.039 0.000 0.994 14 E CA 1.510 57.886 56.400 -0.041 0.000 0.801 14 E CB -0.282 29.385 29.700 -0.055 0.000 0.743 14 E HN 0.570 nan 8.360 nan 0.000 0.453 15 G N -0.368 108.406 108.800 -0.045 0.000 1.929 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 15 G C 0.108 174.972 174.900 -0.061 0.000 2.200 15 G CA -0.026 45.048 45.100 -0.043 0.000 1.552 15 G HN 0.227 nan 8.290 nan 0.000 0.498 16 T N 2.176 116.688 114.554 -0.071 0.000 2.913 16 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 16 T C -0.056 174.553 174.700 -0.151 0.000 1.029 16 T CA 0.535 62.573 62.100 -0.103 0.000 1.104 16 T CB 1.555 70.365 68.868 -0.095 0.000 0.964 16 T HN 0.610 nan 8.240 nan 0.000 0.532 17 D N 1.454 121.730 120.400 -0.206 0.000 2.455 17 D HA -0.008 4.632 4.640 -0.000 0.000 0.241 17 D C 0.266 176.325 176.300 -0.402 0.000 1.138 17 D CA -0.376 53.461 54.000 -0.272 0.000 0.877 17 D CB 0.391 41.017 40.800 -0.291 0.000 1.187 17 D HN 0.140 nan 8.370 nan 0.000 0.451 18 L N 4.819 125.862 121.223 -0.300 0.000 2.848 18 L HA 0.226 4.566 4.340 -0.000 0.000 0.240 18 L C 0.393 177.194 176.870 -0.116 0.000 1.232 18 L CA -0.378 54.328 54.840 -0.223 0.000 1.031 18 L CB -1.824 40.169 42.059 -0.110 0.000 1.338 18 L HN 0.527 nan 8.230 nan 0.000 0.509 19 F N -1.907 117.982 119.950 -0.102 0.000 3.069 19 F HA -0.297 4.230 4.527 -0.000 0.000 0.285 19 F C 1.532 177.230 175.800 -0.170 0.000 0.827 19 F CA 0.362 58.291 58.000 -0.118 0.000 1.108 19 F CB -2.172 36.745 39.000 -0.138 0.000 1.252 19 F HN 0.134 nan 8.300 nan 0.000 0.483 20 L N -1.366 119.823 121.223 -0.056 0.000 2.265 20 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 20 L C 1.457 178.292 176.870 -0.059 0.000 1.117 20 L CA 1.510 56.295 54.840 -0.090 0.000 0.782 20 L CB -0.267 41.717 42.059 -0.125 0.000 0.914 20 L HN 0.051 nan 8.230 nan 0.000 0.441 21 K N -0.497 119.884 120.400 -0.031 0.000 2.842 21 K HA 0.219 4.539 4.320 -0.000 0.000 0.176 21 K C 0.539 177.155 176.600 0.027 0.000 1.080 21 K CA -0.015 56.266 56.287 -0.011 0.000 0.954 21 K CB 0.696 33.183 32.500 -0.021 0.000 1.203 21 K HN -0.247 nan 8.250 nan 0.000 0.611 22 S N 0.467 116.201 115.700 0.056 0.000 2.795 22 S HA -0.026 4.444 4.470 -0.000 0.000 0.236 22 S C 0.859 175.504 174.600 0.074 0.000 0.973 22 S CA 0.447 58.712 58.200 0.108 0.000 0.982 22 S CB -0.546 62.737 63.200 0.137 0.000 0.786 22 S HN 0.646 nan 8.310 nan 0.000 0.538 23 G N 1.395 110.222 108.800 0.044 0.000 2.254 23 G HA2 0.214 4.174 3.960 -0.000 0.000 0.253 23 G HA3 0.214 4.174 3.960 -0.000 0.000 0.253 23 G C 1.269 176.190 174.900 0.034 0.000 1.246 23 G CA -0.069 45.050 45.100 0.032 0.000 0.946 23 G HN 0.330 nan 8.290 nan 0.000 0.474 24 V N 2.107 122.040 119.914 0.032 0.000 2.277 24 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 24 V C 1.845 177.951 176.094 0.021 0.000 1.067 24 V CA 2.171 64.488 62.300 0.028 0.000 1.047 24 V CB -1.148 30.686 31.823 0.019 0.000 0.649 24 V HN 0.881 nan 8.190 nan 0.000 0.447 25 R N 0.604 121.113 120.500 0.015 0.000 2.668 25 R HA 0.711 5.051 4.340 -0.000 0.000 0.268 25 R C 1.161 177.465 176.300 0.008 0.000 1.232 25 R CA 0.387 56.493 56.100 0.010 0.000 1.166 25 R CB -0.389 29.915 30.300 0.007 0.000 1.179 25 R HN 1.052 nan 8.270 nan 0.000 0.606 26 A N -0.229 122.593 122.820 0.002 0.000 3.386 26 A HA -0.324 3.996 4.320 -0.000 0.000 0.340 26 A C 0.549 178.130 177.584 -0.006 0.000 1.797 26 A CA 1.946 53.981 52.037 -0.003 0.000 0.939 26 A CB -2.461 16.537 19.000 -0.004 0.000 1.453 26 A HN 1.551 nan 8.150 nan 0.000 0.623 27 I N 0.135 120.702 120.570 -0.005 0.000 7.519 27 I HA -0.003 4.167 4.170 -0.000 0.000 0.126 27 I C -0.023 176.077 176.117 -0.029 0.000 1.690 27 I CA 1.679 62.972 61.300 -0.012 0.000 2.282 27 I CB -1.837 36.165 38.000 0.004 0.000 3.386 27 I HN 2.110 nan 8.210 nan 0.000 0.238 28 D N 2.785 123.158 120.400 -0.044 0.000 10.807 28 D HA -0.190 4.450 4.640 -0.000 0.000 0.359 28 D C -0.074 176.207 176.300 -0.032 0.000 3.110 28 D CA 1.043 55.014 54.000 -0.049 0.000 2.589 28 D CB -0.489 40.278 40.800 -0.056 0.000 1.188 28 D HN 1.448 nan 8.370 nan 0.000 0.949 29 T N 0.017 114.553 114.554 -0.030 0.000 0.541 29 T HA -0.146 4.204 4.350 -0.000 0.000 0.774 29 T C 0.699 175.388 174.700 -0.018 0.000 0.992 29 T CA 1.861 63.949 62.100 -0.021 0.000 4.077 29 T CB -0.926 67.932 68.868 -0.017 0.000 2.303 29 T HN 1.215 nan 8.240 nan 0.000 0.398 30 K N -1.616 118.776 120.400 -0.013 0.000 3.193 30 K HA -0.232 4.088 4.320 -0.000 0.000 0.294 30 K C 0.809 177.402 176.600 -0.011 0.000 1.185 30 K CA 1.793 58.074 56.287 -0.010 0.000 0.866 30 K CB -2.275 30.219 32.500 -0.009 0.000 1.227 30 K HN 1.227 nan 8.250 nan 0.000 0.467 31 C N -4.576 114.715 119.300 -0.014 0.000 4.202 31 C HA 0.376 4.836 4.460 -0.000 0.000 0.333 31 C C 0.109 175.090 174.990 -0.016 0.000 2.116 31 C CA -0.357 58.652 59.018 -0.015 0.000 1.592 31 C CB -0.099 27.629 27.740 -0.019 0.000 2.912 31 C HN 0.393 nan 8.230 nan 0.000 0.558 32 K N 0.437 120.827 120.400 -0.016 0.000 3.353 32 K HA -0.190 4.130 4.320 -0.000 0.000 0.272 32 K C -0.303 176.285 176.600 -0.021 0.000 1.071 32 K CA 0.649 56.927 56.287 -0.016 0.000 0.789 32 K CB -1.113 31.380 32.500 -0.011 0.000 1.325 32 K HN 0.764 nan 8.250 nan 0.000 0.464 33 I N 1.135 121.688 120.570 -0.028 0.000 2.692 33 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 33 I C 1.075 177.172 176.117 -0.033 0.000 1.159 33 I CA 0.722 62.000 61.300 -0.038 0.000 1.423 33 I CB 0.563 38.532 38.000 -0.052 0.000 1.380 33 I HN 0.526 nan 8.210 nan 0.000 0.580 34 E N 1.650 121.829 120.200 -0.035 0.000 3.413 34 E HA -0.269 4.081 4.350 -0.000 0.000 0.300 34 E C -0.353 176.236 176.600 -0.018 0.000 0.891 34 E CA 1.011 57.394 56.400 -0.028 0.000 1.050 34 E CB -0.816 28.866 29.700 -0.030 0.000 1.534 34 E HN 0.794 nan 8.360 nan 0.000 0.436 35 Q N -0.855 118.936 119.800 -0.015 0.000 2.838 35 Q HA 0.750 5.090 4.340 -0.000 0.000 0.189 35 Q C -0.407 175.591 176.000 -0.003 0.000 1.029 35 Q CA 0.072 55.871 55.803 -0.008 0.000 0.919 35 Q CB 0.414 29.147 28.738 -0.008 0.000 2.121 35 Q HN 0.235 nan 8.270 nan 0.000 0.455 36 A N 1.600 124.422 122.820 0.002 0.000 2.513 36 A HA 0.176 4.496 4.320 -0.000 0.000 0.274 36 A C -1.715 175.873 177.584 0.006 0.000 1.115 36 A CA -0.736 51.307 52.037 0.009 0.000 0.792 36 A CB -0.699 18.308 19.000 0.011 0.000 1.053 36 A HN 0.441 nan 8.150 nan 0.000 0.515 37 P HA -0.045 nan 4.420 nan 0.000 0.222 37 P C 0.928 178.234 177.300 0.010 0.000 1.142 37 P CA 1.849 64.954 63.100 0.008 0.000 0.788 37 P CB 0.270 31.978 31.700 0.013 0.000 0.767 38 G N -2.328 106.477 108.800 0.008 0.000 2.578 38 G HA2 0.212 4.172 3.960 -0.000 0.000 0.302 38 G HA3 0.212 4.172 3.960 -0.000 0.000 0.302 38 G C 0.078 174.961 174.900 -0.028 0.000 1.243 38 G CA 0.117 45.213 45.100 -0.006 0.000 0.843 38 G HN -0.083 nan 8.290 nan 0.000 0.486 39 Q N -0.583 119.171 119.800 -0.077 0.000 1.998 39 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 39 Q C 1.700 177.603 176.000 -0.162 0.000 1.002 39 Q CA 2.873 58.572 55.803 -0.174 0.000 0.858 39 Q CB -0.486 28.061 28.738 -0.318 0.000 0.932 39 Q HN 0.585 nan 8.270 nan 0.000 0.416 40 H N -1.145 117.928 119.070 0.006 0.000 2.553 40 H HA 0.275 4.831 4.556 -0.000 0.000 0.265 40 H C 1.694 177.025 175.328 0.005 0.000 0.964 40 H CA 0.610 56.661 56.048 0.005 0.000 1.156 40 H CB -0.202 29.564 29.762 0.006 0.000 1.411 40 H HN 0.541 nan 8.280 nan 0.000 0.558 41 G N 1.257 110.116 108.800 0.099 0.000 2.550 41 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.222 41 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.222 41 G C 1.532 176.463 174.900 0.051 0.000 1.113 41 G CA 0.870 46.007 45.100 0.061 0.000 0.748 41 G HN 0.461 nan 8.290 nan 0.000 0.585 42 A N -0.089 122.763 122.820 0.054 0.000 2.150 42 A HA 0.339 4.659 4.320 -0.000 0.000 0.220 42 A C 1.181 178.790 177.584 0.043 0.000 1.356 42 A CA 0.258 52.319 52.037 0.041 0.000 1.145 42 A CB -0.240 18.782 19.000 0.037 0.000 0.826 42 A HN 0.190 nan 8.150 nan 0.000 0.524 43 R N -0.223 120.303 120.500 0.044 0.000 2.944 43 R HA 0.422 4.762 4.340 -0.000 0.000 0.233 43 R C -0.176 176.134 176.300 0.017 0.000 1.346 43 R CA -0.813 55.303 56.100 0.028 0.000 1.082 43 R CB 0.346 30.659 30.300 0.022 0.000 1.434 43 R HN 0.259 nan 8.270 nan 0.000 0.510 44 K N 3.058 123.464 120.400 0.009 0.000 2.356 44 K HA 0.269 4.589 4.320 -0.000 0.000 0.243 44 K C -1.956 174.648 176.600 0.007 0.000 1.072 44 K CA -1.276 55.015 56.287 0.007 0.000 1.014 44 K CB 0.322 32.825 32.500 0.004 0.000 1.523 44 K HN 0.278 nan 8.250 nan 0.000 0.455 45 P HA 0.139 nan 4.420 nan 0.000 0.275 45 P C -0.753 176.555 177.300 0.014 0.000 1.276 45 P CA -0.347 62.761 63.100 0.014 0.000 0.782 45 P CB 0.648 32.359 31.700 0.019 0.000 0.851 46 R N 2.824 123.333 120.500 0.014 0.000 3.710 46 R HA 0.166 4.506 4.340 -0.000 0.000 0.201 46 R C 0.386 176.700 176.300 0.023 0.000 1.641 46 R CA -0.822 55.287 56.100 0.015 0.000 1.390 46 R CB -0.502 29.806 30.300 0.013 0.000 1.341 46 R HN 0.474 nan 8.270 nan 0.000 0.728 47 L N 1.330 122.567 121.223 0.024 0.000 2.516 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.288 47 L C 0.620 177.513 176.870 0.038 0.000 1.246 47 L CA 0.979 55.838 54.840 0.032 0.000 0.844 47 L CB 0.687 42.758 42.059 0.020 0.000 1.106 47 L HN 0.451 nan 8.230 nan 0.000 0.509 48 S N 0.947 116.681 115.700 0.058 0.000 2.677 48 S HA 0.402 4.872 4.470 -0.000 0.000 0.304 48 S C 0.645 175.287 174.600 0.071 0.000 1.108 48 S CA -0.465 57.773 58.200 0.063 0.000 0.944 48 S CB 1.228 64.474 63.200 0.076 0.000 1.127 48 S HN 0.681 nan 8.310 nan 0.000 0.511 49 D N 0.283 120.723 120.400 0.066 0.000 2.268 49 D HA -0.237 4.403 4.640 -0.000 0.000 0.189 49 D C 1.487 177.827 176.300 0.066 0.000 1.010 49 D CA 2.625 56.659 54.000 0.057 0.000 0.862 49 D CB -0.519 40.319 40.800 0.063 0.000 0.943 49 D HN 0.668 nan 8.370 nan 0.000 0.451 50 Y N 0.615 120.914 120.300 -0.001 0.000 2.014 50 Y HA -0.240 4.310 4.550 -0.000 0.000 0.270 50 Y C 2.425 178.324 175.900 -0.001 0.000 1.145 50 Y CA 2.643 60.742 58.100 -0.001 0.000 1.106 50 Y CB -0.971 37.492 38.460 0.004 0.000 0.968 50 Y HN 0.034 nan 8.280 nan 0.000 0.484 51 G N -0.183 108.633 108.800 0.027 0.000 2.547 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.221 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.221 51 G C 1.670 176.488 174.900 -0.136 0.000 1.140 51 G CA 2.046 47.101 45.100 -0.075 0.000 0.760 51 G HN 0.443 nan 8.290 nan 0.000 0.583 52 V N 0.765 120.630 119.914 -0.082 0.000 2.237 52 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 52 V C 2.906 178.927 176.094 -0.123 0.000 1.046 52 V CA 2.489 64.746 62.300 -0.072 0.000 1.007 52 V CB -0.964 30.840 31.823 -0.032 0.000 0.638 52 V HN 0.512 nan 8.190 nan 0.000 0.445 53 Q N -0.161 119.541 119.800 -0.163 0.000 2.096 53 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 53 Q C 2.361 178.211 176.000 -0.250 0.000 0.982 53 Q CA 1.679 57.363 55.803 -0.198 0.000 0.850 53 Q CB -0.432 28.188 28.738 -0.196 0.000 0.901 53 Q HN 0.545 nan 8.270 nan 0.000 0.422 54 L N 0.937 121.935 121.223 -0.375 0.000 2.046 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 54 L C 2.273 179.024 176.870 -0.199 0.000 1.077 54 L CA 1.774 56.397 54.840 -0.360 0.000 0.747 54 L CB -0.365 41.353 42.059 -0.567 0.000 0.896 54 L HN 0.133 nan 8.230 nan 0.000 0.432 55 R N 0.509 120.914 120.500 -0.158 0.000 2.075 55 R HA -0.226 4.114 4.340 -0.000 0.000 0.230 55 R C 2.209 178.453 176.300 -0.095 0.000 1.140 55 R CA 1.896 57.937 56.100 -0.099 0.000 0.928 55 R CB -0.625 29.633 30.300 -0.070 0.000 0.834 55 R HN 0.323 nan 8.270 nan 0.000 0.429 56 E N 0.529 120.677 120.200 -0.087 0.000 2.136 56 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 56 E C 1.691 178.236 176.600 -0.093 0.000 1.019 56 E CA 1.830 58.190 56.400 -0.068 0.000 0.819 56 E CB -0.130 29.539 29.700 -0.053 0.000 0.739 56 E HN 0.146 nan 8.360 nan 0.000 0.458 57 K N 0.092 120.413 120.400 -0.132 0.000 2.057 57 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 57 K C 2.131 178.596 176.600 -0.226 0.000 1.050 57 K CA 1.618 57.804 56.287 -0.167 0.000 0.935 57 K CB -0.151 32.239 32.500 -0.183 0.000 0.715 57 K HN 0.094 nan 8.250 nan 0.000 0.439 58 Q N 1.527 121.231 119.800 -0.160 0.000 2.046 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 58 Q C 2.064 177.981 176.000 -0.138 0.000 0.975 58 Q CA 1.911 57.631 55.803 -0.139 0.000 0.836 58 Q CB -0.132 28.558 28.738 -0.080 0.000 0.896 58 Q HN 0.342 nan 8.270 nan 0.000 0.428 59 K N -0.568 119.769 120.400 -0.106 0.000 1.977 59 K HA -0.196 4.124 4.320 -0.000 0.000 0.218 59 K C 1.942 178.498 176.600 -0.073 0.000 1.051 59 K CA 1.963 58.203 56.287 -0.077 0.000 0.953 59 K CB -0.858 31.612 32.500 -0.050 0.000 0.727 59 K HN 0.211 nan 8.250 nan 0.000 0.445 60 V N 1.774 121.643 119.914 -0.075 0.000 2.380 60 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 60 V C 2.519 178.530 176.094 -0.138 0.000 1.063 60 V CA 2.041 64.322 62.300 -0.033 0.000 1.055 60 V CB -0.550 31.244 31.823 -0.048 0.000 0.657 60 V HN 0.434 nan 8.190 nan 0.000 0.455 61 R N 0.177 120.440 120.500 -0.395 0.000 2.091 61 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 61 R C 2.424 178.626 176.300 -0.164 0.000 1.136 61 R CA 2.049 57.827 56.100 -0.537 0.000 0.959 61 R CB -0.214 29.714 30.300 -0.619 0.000 0.856 61 R HN 0.739 nan 8.270 nan 0.000 0.437 62 R N -0.513 119.927 120.500 -0.098 0.000 2.280 62 R HA 0.094 4.434 4.340 -0.000 0.000 0.195 62 R C 1.949 178.231 176.300 -0.031 0.000 0.935 62 R CA 0.392 56.459 56.100 -0.055 0.000 1.033 62 R CB -0.173 30.070 30.300 -0.096 0.000 0.964 62 R HN 0.216 nan 8.270 nan 0.000 0.489 63 I N 0.389 120.982 120.570 0.038 0.000 2.394 63 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 63 I C 0.996 177.090 176.117 -0.037 0.000 1.136 63 I CA 1.312 62.630 61.300 0.030 0.000 1.425 63 I CB -0.001 38.084 38.000 0.142 0.000 1.079 63 I HN 0.106 nan 8.210 nan 0.000 0.425 64 Y N 0.239 120.523 120.300 -0.026 0.000 2.507 64 Y HA 0.332 4.882 4.550 0.000 0.000 0.254 64 Y C 1.803 177.717 175.900 0.023 0.000 1.171 64 Y CA 0.134 58.239 58.100 0.009 0.000 1.238 64 Y CB 0.227 38.716 38.460 0.048 0.000 1.148 64 Y HN 0.227 nan 8.280 nan 0.000 0.525 65 G N 0.021 108.894 108.800 0.121 0.000 2.435 65 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.245 65 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.245 65 G C 0.378 175.357 174.900 0.132 0.000 1.073 65 G CA 0.257 45.414 45.100 0.094 0.000 0.638 65 G HN 0.419 nan 8.290 nan 0.000 0.521 66 V N 0.898 120.926 119.914 0.190 0.000 2.583 66 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 66 V C 1.346 177.537 176.094 0.161 0.000 1.033 66 V CA 0.140 62.574 62.300 0.222 0.000 1.194 66 V CB 0.009 32.051 31.823 0.366 0.000 0.879 66 V HN 0.485 nan 8.190 nan 0.000 0.482 67 L N 2.442 123.757 121.223 0.153 0.000 2.479 67 L HA 0.276 4.616 4.340 -0.000 0.000 0.248 67 L C 1.863 178.837 176.870 0.172 0.000 1.205 67 L CA -0.094 54.823 54.840 0.129 0.000 0.817 67 L CB 0.290 42.413 42.059 0.107 0.000 1.162 67 L HN 0.854 nan 8.230 nan 0.000 0.486 68 E N 0.950 121.242 120.200 0.154 0.000 2.019 68 E HA -0.297 4.053 4.350 -0.000 0.000 0.208 68 E C 1.980 178.706 176.600 0.211 0.000 1.030 68 E CA 2.078 58.605 56.400 0.211 0.000 0.856 68 E CB -0.150 29.637 29.700 0.145 0.000 0.781 68 E HN 0.448 nan 8.360 nan 0.000 0.471 69 R N 0.464 121.029 120.500 0.109 0.000 2.179 69 R HA -0.261 4.079 4.340 -0.000 0.000 0.238 69 R C 2.586 178.899 176.300 0.022 0.000 1.119 69 R CA 2.665 58.794 56.100 0.049 0.000 0.915 69 R CB -1.157 29.156 30.300 0.022 0.000 0.870 69 R HN 0.522 nan 8.270 nan 0.000 0.432 70 Q N -1.531 118.278 119.800 0.015 0.000 2.077 70 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 70 Q C 2.030 177.921 176.000 -0.182 0.000 0.989 70 Q CA 2.222 57.960 55.803 -0.110 0.000 0.853 70 Q CB -0.351 28.375 28.738 -0.019 0.000 0.907 70 Q HN 0.411 nan 8.270 nan 0.000 0.418 71 F N 1.167 121.110 119.950 -0.012 0.000 2.046 71 F HA -0.276 4.251 4.527 0.000 0.000 0.297 71 F C 2.458 178.378 175.800 0.201 0.000 1.123 71 F CA 2.158 60.267 58.000 0.181 0.000 1.199 71 F CB -0.596 38.527 39.000 0.204 0.000 0.972 71 F HN 0.030 nan 8.300 nan 0.000 0.474 72 R N 0.916 121.532 120.500 0.194 0.000 2.162 72 R HA -0.307 4.033 4.340 -0.000 0.000 0.245 72 R C 1.832 178.156 176.300 0.039 0.000 1.129 72 R CA 2.617 58.804 56.100 0.144 0.000 0.940 72 R CB -1.354 28.944 30.300 -0.003 0.000 0.875 72 R HN 0.407 nan 8.270 nan 0.000 0.437 73 N N -0.975 117.675 118.700 -0.082 0.000 2.094 73 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 73 N C 1.492 176.944 175.510 -0.096 0.000 1.023 73 N CA 1.877 54.849 53.050 -0.129 0.000 0.857 73 N CB -0.482 37.867 38.487 -0.229 0.000 1.013 73 N HN 0.297 nan 8.380 nan 0.000 0.426 74 Y N -0.357 119.900 120.300 -0.072 0.000 2.165 74 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 74 Y C 2.260 178.084 175.900 -0.128 0.000 1.155 74 Y CA 0.971 59.001 58.100 -0.117 0.000 1.164 74 Y CB -1.073 37.288 38.460 -0.165 0.000 0.978 74 Y HN 0.234 nan 8.280 nan 0.000 0.513 75 Y N 0.989 121.228 120.300 -0.103 0.000 2.242 75 Y HA -0.201 4.349 4.550 0.000 0.000 0.291 75 Y C 2.449 178.339 175.900 -0.016 0.000 1.137 75 Y CA 1.914 59.965 58.100 -0.081 0.000 1.181 75 Y CB -0.405 38.053 38.460 -0.003 0.000 0.989 75 Y HN 0.048 nan 8.280 nan 0.000 0.527 76 K N 0.212 120.548 120.400 -0.108 0.000 2.063 76 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 76 K C 2.167 178.648 176.600 -0.197 0.000 1.048 76 K CA 1.895 58.070 56.287 -0.187 0.000 0.928 76 K CB -0.232 32.235 32.500 -0.055 0.000 0.713 76 K HN 0.410 nan 8.250 nan 0.000 0.442 77 E N 0.321 120.453 120.200 -0.114 0.000 2.031 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 77 E C 1.691 178.221 176.600 -0.118 0.000 0.994 77 E CA 1.543 57.893 56.400 -0.083 0.000 0.800 77 E CB -0.340 29.351 29.700 -0.016 0.000 0.752 77 E HN 0.365 nan 8.360 nan 0.000 0.447 78 A N 0.952 123.690 122.820 -0.138 0.000 2.009 78 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 78 A C 2.356 179.833 177.584 -0.179 0.000 1.175 78 A CA 2.368 54.318 52.037 -0.146 0.000 0.651 78 A CB -1.163 17.750 19.000 -0.145 0.000 0.815 78 A HN 0.455 nan 8.150 nan 0.000 0.459 79 A N 0.861 123.520 122.820 -0.267 0.000 1.824 79 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 79 A C 2.174 179.682 177.584 -0.128 0.000 1.209 79 A CA 1.921 53.823 52.037 -0.226 0.000 0.614 79 A CB -0.726 18.106 19.000 -0.280 0.000 0.852 79 A HN 0.712 nan 8.150 nan 0.000 0.447 80 R N 0.003 120.437 120.500 -0.111 0.000 2.139 80 R HA -0.039 4.301 4.340 -0.000 0.000 0.243 80 R C 0.130 176.394 176.300 -0.060 0.000 1.145 80 R CA 0.855 56.911 56.100 -0.072 0.000 0.976 80 R CB -1.224 29.038 30.300 -0.062 0.000 0.866 80 R HN 0.405 nan 8.270 nan 0.000 0.449 81 L N 2.703 123.886 121.223 -0.066 0.000 2.559 81 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 81 L C 1.134 177.977 176.870 -0.045 0.000 1.205 81 L CA 0.154 54.963 54.840 -0.052 0.000 0.907 81 L CB 0.486 42.512 42.059 -0.055 0.000 1.153 81 L HN 0.229 nan 8.230 nan 0.000 0.490 82 K N 2.343 122.722 120.400 -0.035 0.000 2.444 82 K HA -0.114 4.206 4.320 -0.000 0.000 0.200 82 K C 1.033 177.617 176.600 -0.027 0.000 1.045 82 K CA 0.829 57.099 56.287 -0.028 0.000 0.934 82 K CB -0.187 32.299 32.500 -0.023 0.000 0.756 82 K HN 0.826 nan 8.250 nan 0.000 0.477 83 G N 0.875 109.656 108.800 -0.032 0.000 2.511 83 G HA2 0.030 3.990 3.960 -0.000 0.000 0.316 83 G HA3 0.030 3.990 3.960 -0.000 0.000 0.316 83 G C -0.900 173.982 174.900 -0.030 0.000 1.210 83 G CA -0.754 44.328 45.100 -0.029 0.000 0.969 83 G HN 0.254 nan 8.290 nan 0.000 0.492 84 N N 0.017 118.704 118.700 -0.022 0.000 2.386 84 N HA -0.083 4.657 4.740 -0.000 0.000 0.273 84 N C 1.380 176.879 175.510 -0.019 0.000 1.331 84 N CA 0.403 53.445 53.050 -0.013 0.000 0.891 84 N CB 0.372 38.856 38.487 -0.006 0.000 1.139 84 N HN 0.334 nan 8.380 nan 0.000 0.487 85 T N 3.089 117.630 114.554 -0.022 0.000 2.721 85 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 85 T C 1.760 176.461 174.700 0.002 0.000 1.038 85 T CA 1.533 63.610 62.100 -0.039 0.000 1.145 85 T CB -0.451 68.386 68.868 -0.052 0.000 0.858 85 T HN 0.754 nan 8.240 nan 0.000 0.459 86 G N 1.408 110.226 108.800 0.030 0.000 2.736 86 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.214 86 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.214 86 G C 1.300 176.211 174.900 0.018 0.000 1.327 86 G CA 0.823 45.951 45.100 0.047 0.000 0.818 86 G HN 0.417 nan 8.290 nan 0.000 0.611 87 E N 1.051 121.253 120.200 0.004 0.000 2.108 87 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 87 E C 2.451 179.026 176.600 -0.042 0.000 1.022 87 E CA 1.798 58.187 56.400 -0.018 0.000 0.823 87 E CB -0.412 29.274 29.700 -0.025 0.000 0.744 87 E HN 0.282 nan 8.360 nan 0.000 0.456 88 N N 0.843 119.517 118.700 -0.043 0.000 2.096 88 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 88 N C 1.841 177.304 175.510 -0.078 0.000 1.017 88 N CA 1.267 54.280 53.050 -0.061 0.000 0.870 88 N CB -0.711 37.742 38.487 -0.058 0.000 1.024 88 N HN 0.180 nan 8.380 nan 0.000 0.434 89 L N 0.590 121.778 121.223 -0.057 0.000 1.989 89 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 89 L C 1.822 178.621 176.870 -0.117 0.000 1.071 89 L CA 1.544 56.341 54.840 -0.071 0.000 0.749 89 L CB -0.633 41.417 42.059 -0.015 0.000 0.890 89 L HN 0.122 nan 8.230 nan 0.000 0.431 90 L N -0.396 120.776 121.223 -0.086 0.000 2.079 90 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 90 L C 2.755 179.529 176.870 -0.159 0.000 1.081 90 L CA 1.875 56.646 54.840 -0.114 0.000 0.752 90 L CB -2.368 39.659 42.059 -0.054 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 A N -0.103 122.629 122.820 -0.146 0.000 1.858 91 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 91 A C 2.241 179.717 177.584 -0.180 0.000 1.190 91 A CA 1.142 53.087 52.037 -0.153 0.000 0.617 91 A CB -0.620 18.308 19.000 -0.120 0.000 0.827 91 A HN 0.268 nan 8.150 nan 0.000 0.443 92 L N -0.455 120.633 121.223 -0.225 0.000 2.081 92 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 92 L C 2.577 179.157 176.870 -0.482 0.000 1.080 92 L CA 1.676 56.306 54.840 -0.351 0.000 0.754 92 L CB -1.491 40.306 42.059 -0.438 0.000 0.893 92 L HN 0.413 nan 8.230 nan 0.000 0.433 93 L N -0.721 120.225 121.223 -0.462 0.000 1.988 93 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 93 L C 2.456 179.238 176.870 -0.146 0.000 1.071 93 L CA 1.121 55.675 54.840 -0.476 0.000 0.744 93 L CB -0.551 41.031 42.059 -0.796 0.000 0.893 93 L HN 0.122 nan 8.230 nan 0.000 0.433 94 E N 0.373 120.537 120.200 -0.060 0.000 2.333 94 E HA -0.142 4.208 4.350 -0.000 0.000 0.198 94 E C 1.960 178.583 176.600 0.037 0.000 1.007 94 E CA 0.990 57.452 56.400 0.104 0.000 0.845 94 E CB -0.226 29.447 29.700 -0.047 0.000 0.766 94 E HN 0.400 nan 8.360 nan 0.000 0.507 95 G N -0.370 108.389 108.800 -0.069 0.000 2.712 95 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 95 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 95 G C 0.391 175.210 174.900 -0.135 0.000 1.142 95 G CA -0.375 44.642 45.100 -0.139 0.000 0.789 95 G HN 0.075 nan 8.290 nan 0.000 0.535 96 R N 0.377 120.848 120.500 -0.047 0.000 2.484 96 R HA 0.111 4.451 4.340 -0.000 0.000 0.293 96 R C 1.340 177.690 176.300 0.084 0.000 1.023 96 R CA -0.578 55.545 56.100 0.039 0.000 1.037 96 R CB 0.906 31.274 30.300 0.112 0.000 0.951 96 R HN 0.170 nan 8.270 nan 0.000 0.418 97 L N 4.452 125.752 121.223 0.127 0.000 1.978 97 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 97 L C 1.892 178.850 176.870 0.147 0.000 1.075 97 L CA 2.412 57.348 54.840 0.160 0.000 0.767 97 L CB -0.583 41.626 42.059 0.249 0.000 0.890 97 L HN 0.801 nan 8.230 nan 0.000 0.434 98 D N -1.181 119.311 120.400 0.154 0.000 2.149 98 D HA -0.300 4.340 4.640 -0.000 0.000 0.194 98 D C 1.834 178.233 176.300 0.166 0.000 1.001 98 D CA 2.044 56.132 54.000 0.147 0.000 0.849 98 D CB -0.883 40.000 40.800 0.138 0.000 0.939 98 D HN 0.562 nan 8.370 nan 0.000 0.449 99 N N 0.142 118.953 118.700 0.185 0.000 2.092 99 N HA -0.120 4.619 4.740 -0.000 0.000 0.189 99 N C 1.946 177.602 175.510 0.244 0.000 1.040 99 N CA 1.852 55.035 53.050 0.221 0.000 0.845 99 N CB -0.249 38.411 38.487 0.289 0.000 1.017 99 N HN 0.055 nan 8.380 nan 0.000 0.426 100 V N 0.336 120.365 119.914 0.190 0.000 2.313 100 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 100 V C 2.330 178.526 176.094 0.170 0.000 1.070 100 V CA 1.753 64.157 62.300 0.173 0.000 1.057 100 V CB -0.779 31.067 31.823 0.038 0.000 0.653 100 V HN 0.200 nan 8.190 nan 0.000 0.450 101 V N -0.566 119.467 119.914 0.198 0.000 2.219 101 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 101 V C 2.222 178.418 176.094 0.171 0.000 1.053 101 V CA 2.798 65.259 62.300 0.267 0.000 1.009 101 V CB -0.985 30.999 31.823 0.268 0.000 0.636 101 V HN 0.676 nan 8.190 nan 0.000 0.445 102 Y N 1.485 121.821 120.300 0.060 0.000 2.102 102 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 102 Y C 2.705 178.553 175.900 -0.086 0.000 1.178 102 Y CA 2.028 60.117 58.100 -0.019 0.000 1.146 102 Y CB -0.461 37.974 38.460 -0.041 0.000 0.968 102 Y HN 0.042 nan 8.280 nan 0.000 0.504 103 R N 0.237 120.507 120.500 -0.382 0.000 2.080 103 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 103 R C 2.382 178.420 176.300 -0.436 0.000 1.137 103 R CA 2.100 57.916 56.100 -0.473 0.000 0.943 103 R CB -0.973 29.313 30.300 -0.024 0.000 0.846 103 R HN 0.521 nan 8.270 nan 0.000 0.431 104 M N -1.584 117.831 119.600 -0.308 0.000 2.115 104 M HA -0.151 4.329 4.480 -0.000 0.000 0.258 104 M C 1.856 177.799 176.300 -0.595 0.000 1.071 104 M CA 2.455 57.507 55.300 -0.412 0.000 1.100 104 M CB -0.342 32.007 32.600 -0.418 0.000 1.292 104 M HN 0.461 nan 8.290 nan 0.000 0.415 105 G N -1.599 106.746 108.800 -0.758 0.000 4.227 105 G HA2 0.074 4.034 3.960 -0.000 0.000 0.200 105 G HA3 0.074 4.034 3.960 -0.000 0.000 0.200 105 G C -0.077 174.567 174.900 -0.427 0.000 0.920 105 G CA -0.553 44.182 45.100 -0.608 0.000 0.953 105 G HN 0.277 nan 8.290 nan 0.000 0.323 106 F N 2.129 122.056 119.950 -0.039 0.000 2.657 106 F HA 0.388 4.915 4.527 -0.000 0.000 0.347 106 F C 1.394 177.205 175.800 0.018 0.000 1.180 106 F CA 0.534 58.528 58.000 -0.009 0.000 1.383 106 F CB -0.525 38.475 39.000 0.001 0.000 1.077 106 F HN 1.108 nan 8.300 nan 0.000 0.622 107 G N -0.197 108.729 108.800 0.209 0.000 2.801 107 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 107 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 107 G C 0.158 175.143 174.900 0.142 0.000 1.507 107 G CA -0.352 44.840 45.100 0.152 0.000 0.980 107 G HN 1.239 nan 8.290 nan 0.000 0.589 108 A N 1.354 124.245 122.820 0.119 0.000 2.250 108 A HA 0.731 5.051 4.320 -0.000 0.000 0.222 108 A C 1.944 179.625 177.584 0.162 0.000 1.768 108 A CA 2.131 54.241 52.037 0.123 0.000 0.660 108 A CB -0.803 18.239 19.000 0.070 0.000 1.318 108 A HN 2.533 nan 8.150 nan 0.000 0.527 109 T N -2.433 112.150 114.554 0.047 0.000 2.882 109 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 109 T C 0.794 175.394 174.700 -0.167 0.000 1.014 109 T CA -0.326 61.724 62.100 -0.084 0.000 1.049 109 T CB 0.888 69.717 68.868 -0.066 0.000 1.001 109 T HN 0.359 nan 8.240 nan 0.000 0.525 110 R N 1.190 121.436 120.500 -0.423 0.000 2.127 110 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 110 R C 2.614 178.846 176.300 -0.112 0.000 1.134 110 R CA 1.331 57.229 56.100 -0.337 0.000 0.975 110 R CB -0.946 29.087 30.300 -0.444 0.000 0.865 110 R HN 0.846 nan 8.270 nan 0.000 0.447 111 A N 1.150 123.913 122.820 -0.095 0.000 1.969 111 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 111 A C 2.046 179.625 177.584 -0.008 0.000 1.169 111 A CA 1.289 53.306 52.037 -0.033 0.000 0.635 111 A CB -0.312 18.669 19.000 -0.031 0.000 0.810 111 A HN 0.407 nan 8.150 nan 0.000 0.445 112 E N 0.091 120.285 120.200 -0.009 0.000 2.077 112 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 112 E C 2.099 178.713 176.600 0.022 0.000 0.989 112 E CA 1.057 57.461 56.400 0.007 0.000 0.800 112 E CB -0.281 29.433 29.700 0.023 0.000 0.746 112 E HN 0.521 nan 8.360 nan 0.000 0.452 113 A N 1.585 124.438 122.820 0.055 0.000 1.940 113 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 113 A C 2.179 179.801 177.584 0.064 0.000 1.176 113 A CA 1.390 53.480 52.037 0.088 0.000 0.631 113 A CB -0.591 18.493 19.000 0.139 0.000 0.814 113 A HN 0.193 nan 8.150 nan 0.000 0.446 114 R N -0.809 119.722 120.500 0.052 0.000 2.122 114 R HA -0.276 4.064 4.340 -0.000 0.000 0.236 114 R C 2.526 178.860 176.300 0.057 0.000 1.129 114 R CA 2.416 58.554 56.100 0.063 0.000 0.925 114 R CB -0.540 29.795 30.300 0.058 0.000 0.850 114 R HN 0.760 nan 8.270 nan 0.000 0.431 115 Q N 0.492 120.293 119.800 0.002 0.000 2.152 115 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 115 Q C 2.219 178.131 176.000 -0.147 0.000 0.985 115 Q CA 1.676 57.409 55.803 -0.117 0.000 0.863 115 Q CB -0.144 28.441 28.738 -0.255 0.000 0.904 115 Q HN 0.387 nan 8.270 nan 0.000 0.422 116 L N -0.715 120.468 121.223 -0.066 0.000 1.970 116 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 116 L C 2.371 179.261 176.870 0.033 0.000 1.071 116 L CA 1.388 56.211 54.840 -0.029 0.000 0.751 116 L CB -0.932 41.130 42.059 0.005 0.000 0.889 116 L HN 0.175 nan 8.230 nan 0.000 0.432 117 V N -0.314 119.632 119.914 0.052 0.000 2.220 117 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 117 V C 2.745 178.892 176.094 0.089 0.000 1.049 117 V CA 2.149 64.481 62.300 0.053 0.000 1.003 117 V CB -0.891 30.970 31.823 0.062 0.000 0.634 117 V HN 0.597 nan 8.190 nan 0.000 0.444 118 S N 0.013 115.798 115.700 0.143 0.000 2.413 118 S HA -0.298 4.172 4.470 -0.000 0.000 0.237 118 S C 1.421 176.128 174.600 0.178 0.000 1.044 118 S CA 2.135 60.442 58.200 0.178 0.000 1.024 118 S CB -0.596 62.755 63.200 0.252 0.000 0.829 118 S HN 0.799 nan 8.310 nan 0.000 0.475 119 H N 1.301 120.369 119.070 -0.003 0.000 2.640 119 H HA 0.435 4.991 4.556 -0.000 0.000 0.312 119 H C 0.383 175.698 175.328 -0.021 0.000 1.110 119 H CA -0.215 55.828 56.048 -0.009 0.000 1.098 119 H CB -0.403 29.356 29.762 -0.005 0.000 1.485 119 H HN 0.429 nan 8.280 nan 0.000 0.526 120 K N -0.107 120.326 120.400 0.054 0.000 3.003 120 K HA -0.228 4.092 4.320 -0.000 0.000 0.257 120 K C 0.323 176.922 176.600 -0.002 0.000 0.958 120 K CA 0.629 56.919 56.287 0.004 0.000 0.707 120 K CB -1.256 31.236 32.500 -0.013 0.000 1.279 120 K HN 0.473 nan 8.250 nan 0.000 0.479 121 A N 0.727 123.550 122.820 0.004 0.000 2.708 121 A HA 0.313 4.633 4.320 -0.000 0.000 0.293 121 A C 0.081 177.614 177.584 -0.085 0.000 1.303 121 A CA -0.322 51.696 52.037 -0.032 0.000 0.949 121 A CB 0.188 19.177 19.000 -0.018 0.000 1.121 121 A HN 0.241 nan 8.150 nan 0.000 0.542 122 I N -1.227 119.291 120.570 -0.087 0.000 2.969 122 I HA 0.570 4.740 4.170 -0.000 0.000 0.307 122 I C -0.843 175.206 176.117 -0.115 0.000 1.149 122 I CA -1.060 60.166 61.300 -0.122 0.000 1.008 122 I CB 1.821 39.766 38.000 -0.092 0.000 1.232 122 I HN 0.189 nan 8.210 nan 0.000 0.435 123 M N 4.729 124.259 119.600 -0.117 0.000 2.106 123 M HA 0.492 4.972 4.480 -0.000 0.000 0.288 123 M C -1.811 174.454 176.300 -0.058 0.000 0.941 123 M CA -0.636 54.612 55.300 -0.086 0.000 0.934 123 M CB 1.345 33.900 32.600 -0.074 0.000 1.551 123 M HN 0.241 nan 8.290 nan 0.000 0.437 124 V N 6.346 126.220 119.914 -0.066 0.000 2.313 124 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 124 V C 0.059 176.162 176.094 0.015 0.000 1.017 124 V CA -0.544 61.744 62.300 -0.020 0.000 0.823 124 V CB 0.730 32.508 31.823 -0.074 0.000 1.010 124 V HN 0.988 nan 8.190 nan 0.000 0.443 125 N N 4.376 123.102 118.700 0.043 0.000 2.714 125 N HA -0.195 4.545 4.740 -0.000 0.000 0.253 125 N C 1.118 176.644 175.510 0.027 0.000 1.024 125 N CA 1.516 54.595 53.050 0.048 0.000 0.726 125 N CB -0.918 37.612 38.487 0.072 0.000 0.908 125 N HN 1.355 nan 8.380 nan 0.000 0.542 126 G N -1.583 107.224 108.800 0.011 0.000 2.162 126 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 126 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 126 G C 0.094 174.988 174.900 -0.010 0.000 0.976 126 G CA 0.722 45.822 45.100 0.001 0.000 0.655 126 G HN 0.529 nan 8.290 nan 0.000 0.533 127 R N -0.777 119.710 120.500 -0.022 0.000 2.561 127 R HA 0.653 4.993 4.340 -0.000 0.000 0.297 127 R C -0.071 176.182 176.300 -0.079 0.000 0.969 127 R CA -0.454 55.622 56.100 -0.041 0.000 0.879 127 R CB 2.198 32.478 30.300 -0.034 0.000 1.178 127 R HN 0.432 nan 8.270 nan 0.000 0.445 128 V N 4.371 124.239 119.914 -0.077 0.000 2.583 128 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 128 V C -0.569 175.447 176.094 -0.131 0.000 1.051 128 V CA -0.075 62.169 62.300 -0.093 0.000 1.010 128 V CB 1.184 32.968 31.823 -0.065 0.000 0.988 128 V HN 0.484 nan 8.190 nan 0.000 0.478 129 V N 6.378 126.193 119.914 -0.165 0.000 3.001 129 V HA 0.609 4.729 4.120 -0.000 0.000 0.314 129 V C 0.120 176.144 176.094 -0.117 0.000 1.099 129 V CA -0.356 61.817 62.300 -0.211 0.000 0.989 129 V CB 2.157 33.711 31.823 -0.448 0.000 1.040 129 V HN 0.955 nan 8.190 nan 0.000 0.434 130 N N 0.567 119.221 118.700 -0.078 0.000 2.081 130 N HA 0.204 4.944 4.740 -0.000 0.000 0.230 130 N C -0.597 174.925 175.510 0.020 0.000 1.351 130 N CA -0.108 52.933 53.050 -0.014 0.000 0.840 130 N CB 0.808 39.289 38.487 -0.009 0.000 1.189 130 N HN 0.583 nan 8.380 nan 0.000 0.503 131 I N 1.324 121.906 120.570 0.020 0.000 2.339 131 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 131 I C 1.369 177.566 176.117 0.134 0.000 0.994 131 I CA -0.652 60.699 61.300 0.085 0.000 1.191 131 I CB 1.908 39.978 38.000 0.117 0.000 1.343 131 I HN -0.014 nan 8.210 nan 0.000 0.458 132 A N 4.287 127.189 122.820 0.136 0.000 1.855 132 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 132 A C 2.224 179.926 177.584 0.197 0.000 1.191 132 A CA 1.876 54.007 52.037 0.158 0.000 0.613 132 A CB -0.735 18.352 19.000 0.144 0.000 0.829 132 A HN 0.793 nan 8.150 nan 0.000 0.442 133 S N -1.430 114.389 115.700 0.198 0.000 2.528 133 S HA -0.127 4.343 4.470 -0.000 0.000 0.244 133 S C 0.649 175.370 174.600 0.202 0.000 0.982 133 S CA 0.435 58.768 58.200 0.222 0.000 0.953 133 S CB -0.924 62.392 63.200 0.192 0.000 0.754 133 S HN 0.496 nan 8.310 nan 0.000 0.529 134 Y N 2.713 123.059 120.300 0.077 0.000 2.805 134 Y HA 0.177 4.727 4.550 0.000 0.000 0.337 134 Y C 0.441 176.356 175.900 0.026 0.000 1.252 134 Y CA -0.058 58.070 58.100 0.046 0.000 1.515 134 Y CB 0.278 38.755 38.460 0.029 0.000 1.305 134 Y HN 0.129 nan 8.280 nan 0.000 0.600 135 Q N 4.483 123.860 119.800 -0.705 0.000 2.368 135 Q HA 0.395 4.735 4.340 -0.000 0.000 0.256 135 Q C -1.400 174.197 176.000 -0.672 0.000 0.980 135 Q CA -0.496 55.008 55.803 -0.499 0.000 0.887 135 Q CB 0.908 29.460 28.738 -0.310 0.000 1.221 135 Q HN 0.588 nan 8.270 nan 0.000 0.458 136 V N 4.236 123.929 119.914 -0.369 0.000 2.352 136 V HA 0.178 4.298 4.120 -0.000 0.000 0.253 136 V C 0.228 176.174 176.094 -0.247 0.000 1.083 136 V CA -0.379 61.768 62.300 -0.254 0.000 0.993 136 V CB -0.348 31.276 31.823 -0.331 0.000 1.111 136 V HN 0.902 nan 8.190 nan 0.000 0.490 137 S N 7.437 123.104 115.700 -0.055 0.000 2.572 137 S HA 0.249 4.719 4.470 -0.000 0.000 0.267 137 S C -1.909 172.907 174.600 0.361 0.000 1.361 137 S CA -0.829 57.434 58.200 0.105 0.000 1.009 137 S CB 0.105 63.343 63.200 0.063 0.000 0.888 137 S HN 0.614 nan 8.310 nan 0.000 0.553 138 P HA 0.134 nan 4.420 nan 0.000 0.271 138 P C -0.096 177.346 177.300 0.236 0.000 1.233 138 P CA -0.044 63.252 63.100 0.326 0.000 0.789 138 P CB 0.108 31.851 31.700 0.071 0.000 0.951 139 N N -2.318 116.480 118.700 0.163 0.000 2.895 139 N HA -0.175 4.565 4.740 -0.000 0.000 0.237 139 N C -0.422 175.193 175.510 0.175 0.000 0.934 139 N CA 1.438 54.566 53.050 0.130 0.000 0.984 139 N CB -2.192 36.344 38.487 0.081 0.000 1.089 139 N HN 0.531 nan 8.380 nan 0.000 0.604 140 D N 0.775 121.325 120.400 0.251 0.000 2.425 140 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 140 D C 0.703 177.127 176.300 0.207 0.000 1.147 140 D CA -0.160 53.965 54.000 0.209 0.000 0.879 140 D CB 0.979 41.902 40.800 0.206 0.000 1.179 140 D HN 0.191 nan 8.370 nan 0.000 0.456 141 V N 0.464 120.466 119.914 0.146 0.000 2.607 141 V HA 0.657 4.777 4.120 -0.000 0.000 0.289 141 V C 0.039 176.206 176.094 0.122 0.000 1.053 141 V CA -0.601 61.778 62.300 0.132 0.000 0.996 141 V CB 1.461 33.340 31.823 0.093 0.000 0.995 141 V HN 0.216 nan 8.190 nan 0.000 0.476 142 V N 3.165 123.165 119.914 0.142 0.000 2.876 142 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 142 V C -0.036 176.122 176.094 0.106 0.000 1.085 142 V CA 0.145 62.523 62.300 0.129 0.000 0.945 142 V CB 1.737 33.686 31.823 0.209 0.000 1.017 142 V HN 1.360 nan 8.190 nan 0.000 0.428 143 S N 2.442 118.110 115.700 -0.054 0.000 2.636 143 S HA 0.700 5.170 4.470 -0.000 0.000 0.268 143 S C -1.439 172.911 174.600 -0.415 0.000 1.159 143 S CA -0.616 57.453 58.200 -0.217 0.000 0.815 143 S CB 1.308 64.458 63.200 -0.083 0.000 1.130 143 S HN 0.532 nan 8.310 nan 0.000 0.471 144 I N 1.757 122.037 120.570 -0.484 0.000 2.797 144 I HA 0.534 4.704 4.170 -0.000 0.000 0.310 144 I C 0.492 176.491 176.117 -0.196 0.000 0.990 144 I CA -1.112 59.953 61.300 -0.392 0.000 1.228 144 I CB 0.715 38.481 38.000 -0.389 0.000 1.406 144 I HN 0.437 nan 8.210 nan 0.000 0.534 145 R N 2.531 122.945 120.500 -0.142 0.000 2.248 145 R HA 0.075 4.415 4.340 -0.000 0.000 0.337 145 R C 0.743 177.004 176.300 -0.065 0.000 1.085 145 R CA -0.233 55.815 56.100 -0.086 0.000 0.934 145 R CB 0.650 30.913 30.300 -0.063 0.000 1.034 145 R HN 0.571 nan 8.270 nan 0.000 0.465 146 E N 2.961 123.128 120.200 -0.055 0.000 2.169 146 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 146 E C 1.369 177.953 176.600 -0.027 0.000 1.016 146 E CA 2.078 58.456 56.400 -0.037 0.000 0.817 146 E CB -0.337 29.347 29.700 -0.027 0.000 0.736 146 E HN 0.533 nan 8.360 nan 0.000 0.462 147 K N 0.691 121.076 120.400 -0.026 0.000 2.160 147 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 147 K C 1.518 178.109 176.600 -0.015 0.000 1.047 147 K CA 1.922 58.199 56.287 -0.017 0.000 0.930 147 K CB -0.168 32.323 32.500 -0.015 0.000 0.720 147 K HN 0.211 nan 8.250 nan 0.000 0.450 148 A N 0.616 123.423 122.820 -0.022 0.000 2.674 148 A HA 0.170 4.490 4.320 -0.000 0.000 0.274 148 A C 1.042 178.609 177.584 -0.027 0.000 1.065 148 A CA -0.193 51.833 52.037 -0.018 0.000 0.978 148 A CB -0.029 18.963 19.000 -0.012 0.000 1.242 148 A HN 0.374 nan 8.150 nan 0.000 0.583 149 K N -0.130 120.247 120.400 -0.038 0.000 2.585 149 K HA -0.007 4.313 4.320 -0.000 0.000 0.194 149 K C 1.079 177.668 176.600 -0.018 0.000 1.037 149 K CA 1.401 57.660 56.287 -0.047 0.000 0.964 149 K CB -0.075 32.389 32.500 -0.059 0.000 0.787 149 K HN 0.064 nan 8.250 nan 0.000 0.488 150 K N 1.385 121.778 120.400 -0.011 0.000 2.358 150 K HA 0.117 4.437 4.320 -0.000 0.000 0.197 150 K C -0.351 176.250 176.600 0.002 0.000 1.025 150 K CA -0.024 56.262 56.287 -0.001 0.000 1.104 150 K CB 0.284 32.783 32.500 -0.001 0.000 0.855 150 K HN 0.261 nan 8.250 nan 0.000 0.531 151 Q N 0.282 120.081 119.800 -0.001 0.000 2.348 151 Q HA -0.058 4.282 4.340 -0.000 0.000 0.331 151 Q C 0.469 176.473 176.000 0.008 0.000 1.099 151 Q CA 0.536 56.339 55.803 0.001 0.000 1.021 151 Q CB 0.616 29.351 28.738 -0.004 0.000 1.166 151 Q HN 0.130 nan 8.270 nan 0.000 0.393 152 S N 2.183 117.888 115.700 0.007 0.000 2.537 152 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 152 S C 1.392 176.001 174.600 0.014 0.000 0.981 152 S CA 1.258 59.464 58.200 0.010 0.000 0.948 152 S CB -0.081 63.123 63.200 0.007 0.000 0.759 152 S HN 0.560 nan 8.310 nan 0.000 0.531 153 R N 1.275 121.783 120.500 0.015 0.000 2.048 153 R HA 0.075 4.415 4.340 -0.000 0.000 0.221 153 R C 2.250 178.573 176.300 0.038 0.000 1.174 153 R CA 1.155 57.267 56.100 0.021 0.000 0.971 153 R CB -1.422 28.886 30.300 0.014 0.000 0.863 153 R HN 0.292 nan 8.270 nan 0.000 0.439 154 V N 1.948 121.891 119.914 0.048 0.000 2.277 154 V HA -0.405 3.715 4.120 -0.000 0.000 0.255 154 V C 2.464 178.607 176.094 0.082 0.000 1.074 154 V CA 2.489 64.841 62.300 0.088 0.000 1.058 154 V CB -1.148 30.724 31.823 0.083 0.000 0.656 154 V HN 0.546 nan 8.190 nan 0.000 0.449 155 K N 2.648 123.080 120.400 0.053 0.000 1.978 155 K HA -0.136 4.184 4.320 -0.000 0.000 0.214 155 K C 2.357 178.974 176.600 0.028 0.000 1.049 155 K CA 2.094 58.404 56.287 0.039 0.000 0.939 155 K CB -1.285 31.231 32.500 0.026 0.000 0.721 155 K HN 0.585 nan 8.250 nan 0.000 0.441 156 A N 1.808 124.642 122.820 0.025 0.000 2.032 156 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 156 A C 2.449 180.046 177.584 0.021 0.000 1.165 156 A CA 2.036 54.084 52.037 0.019 0.000 0.645 156 A CB -0.715 18.296 19.000 0.019 0.000 0.807 156 A HN 0.594 nan 8.150 nan 0.000 0.453 157 A N 0.189 123.029 122.820 0.032 0.000 1.832 157 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 157 A C 1.922 179.503 177.584 -0.004 0.000 1.200 157 A CA 1.368 53.425 52.037 0.033 0.000 0.610 157 A CB -0.851 18.189 19.000 0.067 0.000 0.842 157 A HN 0.529 nan 8.150 nan 0.000 0.444 158 L N 0.231 121.449 121.223 -0.010 0.000 2.556 158 L HA -0.193 4.147 4.340 -0.000 0.000 0.230 158 L C 2.288 179.126 176.870 -0.053 0.000 1.163 158 L CA 1.487 56.290 54.840 -0.061 0.000 0.819 158 L CB -0.679 41.361 42.059 -0.033 0.000 0.939 158 L HN 0.617 nan 8.230 nan 0.000 0.452 159 E N 1.379 121.563 120.200 -0.026 0.000 2.006 159 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 159 E C 2.072 178.655 176.600 -0.029 0.000 0.993 159 E CA 1.214 57.601 56.400 -0.021 0.000 0.808 159 E CB -0.042 29.654 29.700 -0.006 0.000 0.764 159 E HN 0.495 nan 8.360 nan 0.000 0.449 160 L N -0.187 121.024 121.223 -0.020 0.000 2.651 160 L HA 0.020 4.360 4.340 -0.000 0.000 0.236 160 L C 2.077 178.919 176.870 -0.046 0.000 1.173 160 L CA 1.422 56.252 54.840 -0.017 0.000 0.843 160 L CB -2.035 40.030 42.059 0.010 0.000 0.964 160 L HN 0.074 nan 8.230 nan 0.000 0.454 161 A N 0.657 123.430 122.820 -0.079 0.000 2.186 161 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 161 A C 2.377 179.901 177.584 -0.100 0.000 1.159 161 A CA 1.458 53.420 52.037 -0.125 0.000 0.680 161 A CB -0.422 18.485 19.000 -0.156 0.000 0.787 161 A HN 0.691 nan 8.150 nan 0.000 0.467 162 E N -0.091 120.069 120.200 -0.067 0.000 2.014 162 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 162 E C 1.584 178.160 176.600 -0.041 0.000 0.980 162 E CA 1.204 57.572 56.400 -0.052 0.000 0.807 162 E CB -0.202 29.476 29.700 -0.036 0.000 0.770 162 E HN 0.614 nan 8.360 nan 0.000 0.451 163 Q N 0.282 120.068 119.800 -0.024 0.000 2.515 163 Q HA 0.025 4.365 4.340 -0.000 0.000 0.212 163 Q C 0.160 176.159 176.000 -0.002 0.000 0.970 163 Q CA 0.435 56.234 55.803 -0.006 0.000 0.941 163 Q CB 0.083 28.826 28.738 0.008 0.000 0.998 163 Q HN -0.058 nan 8.270 nan 0.000 0.518 164 R N 0.396 120.876 120.500 -0.034 0.000 2.732 164 R HA 0.317 4.657 4.340 -0.000 0.000 0.278 164 R C -1.012 175.229 176.300 -0.097 0.000 0.976 164 R CA -0.718 55.346 56.100 -0.060 0.000 0.963 164 R CB 1.001 31.237 30.300 -0.106 0.000 1.150 164 R HN -0.170 nan 8.270 nan 0.000 0.478 165 E N 1.900 122.032 120.200 -0.112 0.000 2.313 165 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 165 E C -0.906 175.570 176.600 -0.206 0.000 1.038 165 E CA -0.074 56.249 56.400 -0.128 0.000 0.863 165 E CB 0.787 30.433 29.700 -0.091 0.000 1.060 165 E HN 0.376 nan 8.360 nan 0.000 0.402 166 K N 4.241 124.515 120.400 -0.210 0.000 2.130 166 K HA 0.375 4.695 4.320 -0.000 0.000 0.268 166 K C -2.100 174.283 176.600 -0.361 0.000 0.983 166 K CA -1.840 54.278 56.287 -0.281 0.000 0.893 166 K CB 1.148 33.509 32.500 -0.232 0.000 1.066 166 K HN 0.525 nan 8.250 nan 0.000 0.450 167 P HA 0.073 nan 4.420 nan 0.000 0.278 167 P C -0.118 176.775 177.300 -0.678 0.000 1.238 167 P CA -0.206 62.350 63.100 -0.906 0.000 0.794 167 P CB 0.741 31.559 31.700 -1.469 0.000 0.955 168 T N -2.427 111.806 114.554 -0.535 0.000 3.251 168 T HA 0.216 4.566 4.350 -0.000 0.000 0.259 168 T C 0.184 174.838 174.700 -0.076 0.000 0.998 168 T CA -0.356 61.608 62.100 -0.227 0.000 0.905 168 T CB -0.931 67.886 68.868 -0.085 0.000 1.067 168 T HN 0.655 nan 8.240 nan 0.000 0.569 169 W N 1.658 122.911 121.300 -0.078 0.000 2.407 169 W HA 0.685 5.345 4.660 0.000 0.000 0.370 169 W C -1.045 175.382 176.519 -0.154 0.000 0.928 169 W CA -1.753 55.513 57.345 -0.131 0.000 2.005 169 W CB -0.393 28.974 29.460 -0.155 0.000 1.171 169 W HN 0.165 nan 8.180 nan 0.000 0.572 170 L N -1.731 119.428 121.223 -0.107 0.000 2.591 170 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 170 L C -0.940 175.884 176.870 -0.076 0.000 0.935 170 L CA -1.887 52.939 54.840 -0.023 0.000 0.873 170 L CB 1.448 43.555 42.059 0.080 0.000 1.397 170 L HN 0.003 nan 8.230 nan 0.000 0.414 171 E N 1.880 122.069 120.200 -0.018 0.000 2.070 171 E HA 0.496 4.846 4.350 -0.000 0.000 0.261 171 E C -1.006 175.585 176.600 -0.015 0.000 0.926 171 E CA -0.690 55.691 56.400 -0.031 0.000 0.760 171 E CB 2.372 32.065 29.700 -0.011 0.000 1.133 171 E HN 0.511 nan 8.360 nan 0.000 0.420 172 V N 2.983 122.863 119.914 -0.057 0.000 2.394 172 V HA 0.200 4.320 4.120 -0.000 0.000 0.282 172 V C -0.891 175.177 176.094 -0.044 0.000 1.031 172 V CA -0.528 61.741 62.300 -0.051 0.000 0.881 172 V CB 1.657 33.388 31.823 -0.153 0.000 0.982 172 V HN 0.540 nan 8.190 nan 0.000 0.451 173 D N 5.393 125.797 120.400 0.007 0.000 2.373 173 D HA 0.520 5.160 4.640 -0.000 0.000 0.227 173 D C 0.903 177.220 176.300 0.028 0.000 1.091 173 D CA 0.239 54.245 54.000 0.010 0.000 0.840 173 D CB 1.810 42.626 40.800 0.026 0.000 1.060 173 D HN 0.671 nan 8.370 nan 0.000 0.502 174 A N 3.504 126.323 122.820 -0.002 0.000 2.131 174 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 174 A C 1.776 179.384 177.584 0.041 0.000 1.158 174 A CA 1.564 53.608 52.037 0.011 0.000 0.665 174 A CB -0.746 18.243 19.000 -0.018 0.000 0.795 174 A HN 0.636 nan 8.150 nan 0.000 0.460 175 G N 0.142 108.963 108.800 0.034 0.000 2.707 175 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.192 175 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.192 175 G C 0.765 175.693 174.900 0.047 0.000 1.471 175 G CA 0.633 45.752 45.100 0.033 0.000 0.865 175 G HN 0.418 nan 8.290 nan 0.000 0.529 176 K N 1.191 121.617 120.400 0.044 0.000 3.025 176 K HA 0.236 4.556 4.320 -0.000 0.000 0.260 176 K C 0.392 177.030 176.600 0.062 0.000 1.023 176 K CA -0.088 56.223 56.287 0.040 0.000 1.194 176 K CB -0.390 32.126 32.500 0.027 0.000 1.094 176 K HN 0.218 nan 8.250 nan 0.000 0.460 177 M N -0.407 119.263 119.600 0.116 0.000 2.206 177 M HA -0.255 4.225 4.480 -0.000 0.000 0.197 177 M C -0.093 176.359 176.300 0.253 0.000 0.375 177 M CA 0.787 56.231 55.300 0.241 0.000 0.410 177 M CB -2.204 30.431 32.600 0.059 0.000 1.204 177 M HN 0.275 nan 8.290 nan 0.000 0.932 178 E N 1.184 121.504 120.200 0.200 0.000 4.521 178 E HA 0.621 4.971 4.350 -0.000 0.000 0.562 178 E C 1.181 177.939 176.600 0.263 0.000 1.127 178 E CA 1.286 57.787 56.400 0.169 0.000 3.733 178 E CB 0.159 29.917 29.700 0.097 0.000 1.950 178 E HN 0.723 nan 8.360 nan 0.000 0.434 179 G N 0.784 109.684 108.800 0.166 0.000 2.673 179 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.566 179 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.566 179 G C -0.689 174.314 174.900 0.172 0.000 1.170 179 G CA -0.224 44.973 45.100 0.161 0.000 1.242 179 G HN 0.263 nan 8.290 nan 0.000 0.568 180 T N 2.269 116.906 114.554 0.138 0.000 2.767 180 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 180 T C 0.051 174.891 174.700 0.234 0.000 0.973 180 T CA -0.393 61.806 62.100 0.165 0.000 0.996 180 T CB 1.483 70.414 68.868 0.106 0.000 0.927 180 T HN 0.618 nan 8.240 nan 0.000 0.456 181 F N 4.310 124.331 119.950 0.117 0.000 2.678 181 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 181 F C 1.475 177.357 175.800 0.136 0.000 1.256 181 F CA -1.126 56.967 58.000 0.155 0.000 1.278 181 F CB -0.734 38.353 39.000 0.144 0.000 1.681 181 F HN 0.579 nan 8.300 nan 0.000 0.661 182 K N 1.653 122.031 120.400 -0.037 0.000 2.031 182 K HA -0.277 4.043 4.320 -0.000 0.000 0.228 182 K C 0.306 176.776 176.600 -0.217 0.000 1.050 182 K CA 2.409 58.643 56.287 -0.089 0.000 0.980 182 K CB -0.085 32.388 32.500 -0.046 0.000 0.738 182 K HN 0.545 nan 8.250 nan 0.000 0.451 183 R N -1.610 118.630 120.500 -0.433 0.000 2.789 183 R HA 0.278 4.618 4.340 -0.000 0.000 0.279 183 R C -1.531 174.408 176.300 -0.601 0.000 1.010 183 R CA -1.042 54.793 56.100 -0.441 0.000 0.855 183 R CB 0.105 30.294 30.300 -0.186 0.000 1.312 183 R HN -0.271 nan 8.270 nan 0.000 0.479 184 K N 2.331 122.516 120.400 -0.358 0.000 2.491 184 K HA 0.111 4.431 4.320 -0.000 0.000 0.279 184 K C -1.910 174.484 176.600 -0.345 0.000 1.026 184 K CA -0.811 55.299 56.287 -0.296 0.000 1.070 184 K CB 0.050 32.462 32.500 -0.147 0.000 0.887 184 K HN 0.512 nan 8.250 nan 0.000 0.481 185 P HA 0.059 nan 4.420 nan 0.000 0.276 185 P C -0.003 177.121 177.300 -0.292 0.000 1.264 185 P CA -0.177 62.545 63.100 -0.632 0.000 0.769 185 P CB 0.721 31.456 31.700 -1.608 0.000 0.840 186 E N 3.138 123.272 120.200 -0.110 0.000 2.398 186 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 186 E C 1.267 177.849 176.600 -0.029 0.000 1.046 186 E CA -0.143 56.225 56.400 -0.054 0.000 0.908 186 E CB 0.772 30.468 29.700 -0.007 0.000 0.963 186 E HN 0.218 nan 8.360 nan 0.000 0.431 187 R N 2.129 122.615 120.500 -0.024 0.000 2.154 187 R HA -0.161 4.179 4.340 -0.000 0.000 0.248 187 R C 1.911 178.231 176.300 0.033 0.000 1.155 187 R CA 2.174 58.273 56.100 -0.001 0.000 0.979 187 R CB -0.437 29.862 30.300 -0.002 0.000 0.869 187 R HN 0.411 nan 8.270 nan 0.000 0.452 188 S N 0.738 116.461 115.700 0.037 0.000 2.380 188 S HA -0.168 4.302 4.470 -0.000 0.000 0.217 188 S C 1.159 175.812 174.600 0.089 0.000 1.036 188 S CA 1.724 59.955 58.200 0.052 0.000 1.050 188 S CB -0.576 62.648 63.200 0.041 0.000 1.016 188 S HN 0.685 nan 8.310 nan 0.000 0.419 189 D N 0.811 121.286 120.400 0.125 0.000 2.403 189 D HA -0.019 4.621 4.640 -0.000 0.000 0.227 189 D C 1.117 177.610 176.300 0.321 0.000 0.995 189 D CA 0.399 54.518 54.000 0.197 0.000 0.928 189 D CB -0.138 40.808 40.800 0.244 0.000 0.887 189 D HN 0.288 nan 8.370 nan 0.000 0.529 190 L N 0.067 121.432 121.223 0.236 0.000 2.858 190 L HA 0.177 4.517 4.340 -0.000 0.000 0.251 190 L C 0.589 177.553 176.870 0.156 0.000 1.149 190 L CA -0.172 54.811 54.840 0.239 0.000 0.955 190 L CB 0.209 42.298 42.059 0.049 0.000 1.289 190 L HN 0.066 nan 8.230 nan 0.000 0.542 191 S N 0.444 116.215 115.700 0.117 0.000 2.611 191 S HA 0.542 5.012 4.470 -0.000 0.000 0.252 191 S C 0.210 174.872 174.600 0.104 0.000 1.369 191 S CA 0.099 58.352 58.200 0.089 0.000 0.975 191 S CB 1.336 64.575 63.200 0.065 0.000 0.937 191 S HN 0.413 nan 8.310 nan 0.000 0.584 192 A N -0.390 122.480 122.820 0.084 0.000 2.645 192 A HA 0.393 4.713 4.320 -0.000 0.000 0.291 192 A C 0.010 177.633 177.584 0.064 0.000 1.030 192 A CA -0.045 52.044 52.037 0.088 0.000 0.566 192 A CB -0.718 18.355 19.000 0.121 0.000 1.527 192 A HN 0.653 nan 8.150 nan 0.000 0.684 193 D N 0.096 120.533 120.400 0.060 0.000 2.277 193 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 193 D C 1.033 177.359 176.300 0.044 0.000 0.962 193 D CA 1.007 55.032 54.000 0.042 0.000 0.865 193 D CB 0.029 40.849 40.800 0.032 0.000 0.939 193 D HN 0.526 nan 8.370 nan 0.000 0.510 194 I N 2.666 123.272 120.570 0.060 0.000 2.662 194 I HA -0.105 4.065 4.170 -0.000 0.000 0.285 194 I C -0.703 175.454 176.117 0.065 0.000 1.161 194 I CA -0.187 61.151 61.300 0.063 0.000 1.415 194 I CB 0.121 38.169 38.000 0.081 0.000 1.385 194 I HN -0.155 nan 8.210 nan 0.000 0.552 195 N N 6.211 124.958 118.700 0.078 0.000 2.936 195 N HA 0.058 4.798 4.740 -0.000 0.000 0.243 195 N C 0.846 176.467 175.510 0.185 0.000 1.149 195 N CA -0.737 52.381 53.050 0.113 0.000 0.914 195 N CB 1.006 39.559 38.487 0.109 0.000 1.179 195 N HN 0.645 nan 8.380 nan 0.000 0.502 196 E N 2.516 122.790 120.200 0.123 0.000 2.147 196 E HA -0.416 3.934 4.350 -0.000 0.000 0.199 196 E C 1.254 177.918 176.600 0.107 0.000 1.005 196 E CA 1.712 58.171 56.400 0.097 0.000 0.810 196 E CB -0.639 29.107 29.700 0.076 0.000 0.736 196 E HN 0.826 nan 8.360 nan 0.000 0.460 197 H N 1.747 120.819 119.070 0.004 0.000 2.400 197 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 197 H C 2.332 177.654 175.328 -0.010 0.000 1.118 197 H CA 1.735 57.787 56.048 0.006 0.000 1.256 197 H CB -1.014 28.754 29.762 0.010 0.000 1.365 197 H HN 0.295 nan 8.280 nan 0.000 0.502 198 L N 0.602 121.495 121.223 -0.550 0.000 2.012 198 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 198 L C 3.000 179.686 176.870 -0.307 0.000 1.073 198 L CA 1.943 56.453 54.840 -0.550 0.000 0.748 198 L CB -0.365 41.564 42.059 -0.217 0.000 0.891 198 L HN 0.411 nan 8.230 nan 0.000 0.431 199 I N -1.366 119.076 120.570 -0.214 0.000 2.286 199 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 199 I C 2.355 178.254 176.117 -0.364 0.000 1.115 199 I CA 1.770 62.905 61.300 -0.274 0.000 1.392 199 I CB -1.035 36.847 38.000 -0.198 0.000 1.065 199 I HN 0.100 nan 8.210 nan 0.000 0.418 200 V N -0.068 119.716 119.914 -0.216 0.000 2.828 200 V HA -0.207 3.913 4.120 -0.000 0.000 0.260 200 V C 2.044 178.078 176.094 -0.100 0.000 1.101 200 V CA 2.137 64.373 62.300 -0.107 0.000 1.123 200 V CB -1.089 30.798 31.823 0.106 0.000 0.704 200 V HN 0.671 nan 8.190 nan 0.000 0.493 201 E N 0.390 120.502 120.200 -0.147 0.000 2.075 201 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 201 E C 2.066 178.629 176.600 -0.062 0.000 0.969 201 E CA 1.008 57.354 56.400 -0.090 0.000 0.815 201 E CB -0.316 29.301 29.700 -0.139 0.000 0.776 201 E HN 0.535 nan 8.360 nan 0.000 0.457 202 L N 0.757 121.912 121.223 -0.113 0.000 2.197 202 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 202 L C 1.236 178.189 176.870 0.138 0.000 1.095 202 L CA 1.745 56.566 54.840 -0.031 0.000 0.764 202 L CB -0.540 41.443 42.059 -0.126 0.000 0.897 202 L HN 0.194 nan 8.230 nan 0.000 0.436 203 Y N -1.226 118.931 120.300 -0.238 0.000 2.676 203 Y HA 0.141 4.691 4.550 -0.000 0.000 0.331 203 Y C 1.264 177.077 175.900 -0.145 0.000 1.128 203 Y CA -0.262 57.651 58.100 -0.313 0.000 1.360 203 Y CB 0.100 38.025 38.460 -0.892 0.000 1.176 203 Y HN 0.209 nan 8.280 nan 0.000 0.518 204 S N -1.091 114.661 115.700 0.087 0.000 2.817 204 S HA 0.083 4.553 4.470 -0.000 0.000 0.262 204 S C 0.268 174.908 174.600 0.067 0.000 1.051 204 S CA -0.417 57.834 58.200 0.085 0.000 1.185 204 S CB 0.755 64.005 63.200 0.084 0.000 1.152 204 S HN 0.284 nan 8.310 nan 0.000 0.653 205 K N 0.000 120.446 120.400 0.076 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.332 56.287 0.075 0.000 0.838 205 K CB 0.000 32.568 32.500 0.114 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543