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 1ipa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRITSTANPR IKELARLLER KHRDSQRRFL IEGAREIERA LQAGIELEQA DATA SEQUENCE LVWEGGLNPE EQQVYAALXX XXXLALLEVS EAVLKKLSVR DNPAGLIALA DATA SEQUENCE RMPERTLEEY RPSPDALILV AVGLEKPGNL GAVLRSADAA GAEAVLVAGG DATA SEQUENCE VDLYSPQVIR NSTGVVFSLR TLAASESEVL DWIKQHNLPL VATTPHAEAL DATA SEQUENCE YWEANLRPPV AIAVGPEHEG LRAAWLEAAQ TQVRIPMQGQ ADSLNVSVSA DATA SEQUENCE ALLLYEALRQ RLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 R N 2.204 122.703 120.500 -0.002 0.000 2.288 2 R HA 0.630 4.917 4.340 -0.089 0.000 0.326 2 R C -1.718 174.587 176.300 0.007 0.000 0.959 2 R CA -0.305 55.794 56.100 -0.002 0.000 0.834 2 R CB 0.671 30.963 30.300 -0.013 0.000 1.157 2 R HN 0.463 nan 8.270 nan 0.000 0.470 3 I N 4.672 125.252 120.570 0.016 0.000 2.297 3 I HA 0.131 4.247 4.170 -0.089 0.000 0.291 3 I C 1.252 177.391 176.117 0.037 0.000 1.033 3 I CA -0.253 61.059 61.300 0.021 0.000 1.253 3 I CB 1.878 39.888 38.000 0.017 0.000 1.396 3 I HN 0.724 nan 8.210 nan 0.000 0.476 4 T N -0.091 114.484 114.554 0.036 0.000 2.985 4 T HA 0.080 4.376 4.350 -0.089 0.000 0.254 4 T C 0.724 175.449 174.700 0.041 0.000 1.021 4 T CA -0.212 61.919 62.100 0.052 0.000 0.957 4 T CB 0.380 69.278 68.868 0.049 0.000 1.047 4 T HN 0.397 nan 8.240 nan 0.000 0.511 5 S N 2.110 117.827 115.700 0.028 0.000 2.475 5 S HA 0.386 4.802 4.470 -0.089 0.000 0.281 5 S C 1.496 176.106 174.600 0.017 0.000 1.198 5 S CA -0.050 58.162 58.200 0.020 0.000 1.063 5 S CB 1.132 64.340 63.200 0.014 0.000 0.972 5 S HN 0.511 nan 8.310 nan 0.000 0.486 6 T N 2.492 117.055 114.554 0.015 0.000 3.072 6 T HA 0.067 4.364 4.350 -0.089 0.000 0.266 6 T C 1.543 176.247 174.700 0.006 0.000 1.127 6 T CA 0.724 62.830 62.100 0.010 0.000 1.107 6 T CB -0.215 68.658 68.868 0.008 0.000 0.910 6 T HN 0.614 nan 8.240 nan 0.000 0.513 7 A N 1.571 124.394 122.820 0.006 0.000 2.169 7 A HA 0.173 4.439 4.320 -0.089 0.000 0.212 7 A C 1.276 178.861 177.584 0.001 0.000 1.153 7 A CA -0.250 51.788 52.037 0.003 0.000 0.756 7 A CB -0.547 18.455 19.000 0.004 0.000 0.813 7 A HN 0.539 nan 8.150 nan 0.000 0.471 8 N N 1.362 120.063 118.700 0.003 0.000 2.365 8 N HA -0.032 4.654 4.740 -0.089 0.000 0.265 8 N C -1.416 174.092 175.510 -0.003 0.000 1.288 8 N CA -0.766 52.285 53.050 0.001 0.000 0.869 8 N CB 1.044 39.534 38.487 0.004 0.000 1.071 8 N HN 0.122 nan 8.380 nan 0.000 0.480 9 P HA -0.211 nan 4.420 nan 0.000 0.217 9 P C 1.104 178.396 177.300 -0.013 0.000 1.148 9 P CA 1.209 64.302 63.100 -0.010 0.000 0.834 9 P CB 0.303 31.997 31.700 -0.010 0.000 0.783 10 R N 0.256 120.750 120.500 -0.010 0.000 2.092 10 R HA -0.045 4.242 4.340 -0.089 0.000 0.231 10 R C 2.204 178.497 176.300 -0.012 0.000 1.119 10 R CA 1.275 57.367 56.100 -0.012 0.000 0.970 10 R CB -1.457 28.837 30.300 -0.009 0.000 0.864 10 R HN 0.136 nan 8.270 nan 0.000 0.440 11 I N 0.586 121.151 120.570 -0.007 0.000 2.617 11 I HA -0.114 4.003 4.170 -0.089 0.000 0.256 11 I C 1.679 177.792 176.117 -0.007 0.000 1.167 11 I CA 1.138 62.435 61.300 -0.004 0.000 1.469 11 I CB -0.786 37.215 38.000 0.002 0.000 1.098 11 I HN 0.162 nan 8.210 nan 0.000 0.436 12 K N 0.614 121.007 120.400 -0.011 0.000 2.155 12 K HA -0.166 4.100 4.320 -0.089 0.000 0.203 12 K C 2.002 178.585 176.600 -0.029 0.000 1.052 12 K CA 0.963 57.240 56.287 -0.016 0.000 0.948 12 K CB -0.011 32.478 32.500 -0.018 0.000 0.728 12 K HN 0.303 nan 8.250 nan 0.000 0.448 13 E N 1.041 121.223 120.200 -0.031 0.000 2.072 13 E HA -0.111 4.185 4.350 -0.089 0.000 0.190 13 E C 1.878 178.459 176.600 -0.032 0.000 0.982 13 E CA 0.618 56.992 56.400 -0.043 0.000 0.803 13 E CB 0.142 29.820 29.700 -0.036 0.000 0.755 13 E HN 0.199 nan 8.360 nan 0.000 0.453 14 L N 0.239 121.451 121.223 -0.017 0.000 2.109 14 L HA -0.070 4.216 4.340 -0.089 0.000 0.207 14 L C 2.615 179.492 176.870 0.011 0.000 1.086 14 L CA 0.797 55.634 54.840 -0.005 0.000 0.760 14 L CB -0.424 41.631 42.059 -0.008 0.000 0.910 14 L HN 0.180 nan 8.230 nan 0.000 0.437 15 A N 0.335 123.159 122.820 0.008 0.000 1.978 15 A HA -0.213 4.054 4.320 -0.089 0.000 0.220 15 A C 2.343 179.955 177.584 0.047 0.000 1.170 15 A CA 1.391 53.442 52.037 0.023 0.000 0.636 15 A CB -0.478 18.531 19.000 0.014 0.000 0.810 15 A HN 0.325 nan 8.150 nan 0.000 0.448 16 R N -1.085 119.430 120.500 0.024 0.000 2.193 16 R HA -0.054 4.232 4.340 -0.089 0.000 0.229 16 R C 1.203 177.618 176.300 0.192 0.000 1.110 16 R CA 0.816 56.953 56.100 0.062 0.000 0.988 16 R CB -0.326 29.850 30.300 -0.206 0.000 0.871 16 R HN 0.354 nan 8.270 nan 0.000 0.458 17 L N 0.557 121.850 121.223 0.117 0.000 2.549 17 L HA -0.066 4.220 4.340 -0.089 0.000 0.229 17 L C 1.625 178.578 176.870 0.138 0.000 1.158 17 L CA 1.265 56.189 54.840 0.140 0.000 0.842 17 L CB -0.445 41.679 42.059 0.109 0.000 0.952 17 L HN 0.229 nan 8.230 nan 0.000 0.452 18 L N -1.152 120.141 121.223 0.118 0.000 2.376 18 L HA -0.065 4.222 4.340 -0.089 0.000 0.219 18 L C 0.638 177.553 176.870 0.076 0.000 1.133 18 L CA 0.417 55.311 54.840 0.090 0.000 0.816 18 L CB -0.072 42.027 42.059 0.067 0.000 0.933 18 L HN 0.267 nan 8.230 nan 0.000 0.449 19 E N -0.579 119.676 120.200 0.091 0.000 2.204 19 E HA 0.157 4.453 4.350 -0.089 0.000 0.276 19 E C 0.457 177.045 176.600 -0.021 0.000 0.974 19 E CA -0.409 55.993 56.400 0.004 0.000 0.815 19 E CB 1.914 31.571 29.700 -0.072 0.000 1.119 19 E HN 0.004 nan 8.360 nan 0.000 0.393 20 R N 2.231 122.704 120.500 -0.044 0.000 2.073 20 R HA -0.193 4.093 4.340 -0.089 0.000 0.234 20 R C 1.441 177.713 176.300 -0.046 0.000 1.134 20 R CA 1.640 57.726 56.100 -0.024 0.000 0.952 20 R CB 0.097 30.383 30.300 -0.023 0.000 0.850 20 R HN 0.224 nan 8.270 nan 0.000 0.433 21 K N -0.243 120.077 120.400 -0.133 0.000 2.074 21 K HA -0.167 4.099 4.320 -0.089 0.000 0.209 21 K C 1.813 178.391 176.600 -0.037 0.000 1.048 21 K CA 2.073 58.287 56.287 -0.121 0.000 0.926 21 K CB -0.386 31.995 32.500 -0.198 0.000 0.713 21 K HN 0.536 nan 8.250 nan 0.000 0.444 22 H N -1.131 117.952 119.070 0.022 0.000 2.423 22 H HA 0.044 4.546 4.556 -0.089 0.000 0.297 22 H C 1.963 177.309 175.328 0.030 0.000 1.075 22 H CA 0.887 56.949 56.048 0.023 0.000 1.342 22 H CB 0.196 29.972 29.762 0.024 0.000 1.395 22 H HN 0.085 nan 8.280 nan 0.000 0.530 23 R N 0.559 121.148 120.500 0.148 0.000 2.073 23 R HA -0.102 4.185 4.340 -0.089 0.000 0.229 23 R C 1.486 177.822 176.300 0.061 0.000 1.120 23 R CA 1.381 57.551 56.100 0.116 0.000 0.967 23 R CB 0.009 30.383 30.300 0.123 0.000 0.862 23 R HN 0.401 nan 8.270 nan 0.000 0.436 24 D N 0.373 120.798 120.400 0.041 0.000 2.117 24 D HA -0.126 4.460 4.640 -0.089 0.000 0.198 24 D C 2.059 178.371 176.300 0.019 0.000 0.982 24 D CA 1.843 55.851 54.000 0.015 0.000 0.828 24 D CB -0.258 40.549 40.800 0.012 0.000 0.967 24 D HN 0.201 nan 8.370 nan 0.000 0.464 25 S N 0.202 115.927 115.700 0.042 0.000 2.387 25 S HA -0.130 4.286 4.470 -0.089 0.000 0.226 25 S C 1.764 176.384 174.600 0.033 0.000 1.026 25 S CA 0.762 58.986 58.200 0.040 0.000 0.972 25 S CB -0.269 62.968 63.200 0.061 0.000 0.814 25 S HN 0.227 nan 8.310 nan 0.000 0.477 26 Q N 0.246 120.071 119.800 0.042 0.000 2.392 26 Q HA 0.320 4.607 4.340 -0.089 0.000 0.203 26 Q C -0.216 175.794 176.000 0.017 0.000 0.917 26 Q CA -0.244 55.576 55.803 0.027 0.000 0.939 26 Q CB 0.092 28.849 28.738 0.031 0.000 1.063 26 Q HN 0.469 nan 8.270 nan 0.000 0.516 27 R N 0.710 121.217 120.500 0.011 0.000 3.416 27 R HA -0.192 4.095 4.340 -0.089 0.000 0.263 27 R C -0.765 175.547 176.300 0.021 0.000 1.053 27 R CA 0.616 56.708 56.100 -0.013 0.000 0.705 27 R CB -1.423 28.863 30.300 -0.023 0.000 1.124 27 R HN 0.193 nan 8.270 nan 0.000 0.444 28 R N -0.061 120.482 120.500 0.073 0.000 2.740 28 R HA 0.684 4.971 4.340 -0.089 0.000 0.273 28 R C -0.817 175.633 176.300 0.250 0.000 0.998 28 R CA -0.778 55.386 56.100 0.106 0.000 0.900 28 R CB 1.688 31.998 30.300 0.016 0.000 1.223 28 R HN 0.127 nan 8.270 nan 0.000 0.466 29 F N -0.944 118.998 119.950 -0.013 0.000 2.693 29 F HA 0.559 5.032 4.527 -0.089 0.000 0.309 29 F C -1.742 174.091 175.800 0.055 0.000 1.129 29 F CA -1.418 56.610 58.000 0.047 0.000 0.948 29 F CB 1.114 40.183 39.000 0.115 0.000 1.315 29 F HN 0.160 nan 8.300 nan 0.000 0.447 30 L N 2.852 124.150 121.223 0.125 0.000 2.357 30 L HA 0.588 4.875 4.340 -0.089 0.000 0.273 30 L C -0.523 176.405 176.870 0.097 0.000 1.080 30 L CA -0.799 54.051 54.840 0.017 0.000 0.803 30 L CB 1.630 43.723 42.059 0.056 0.000 1.174 30 L HN 0.595 nan 8.230 nan 0.000 0.443 31 I N 2.163 122.739 120.570 0.010 0.000 2.466 31 I HA 0.219 4.335 4.170 -0.089 0.000 0.279 31 I C -0.272 175.882 176.117 0.062 0.000 1.033 31 I CA -0.338 61.023 61.300 0.101 0.000 1.123 31 I CB 1.693 39.719 38.000 0.043 0.000 1.237 31 I HN 0.645 nan 8.210 nan 0.000 0.460 32 E N 6.050 126.298 120.200 0.080 0.000 2.229 32 E HA 0.597 4.893 4.350 -0.089 0.000 0.283 32 E C -0.009 176.620 176.600 0.048 0.000 1.030 32 E CA -0.240 56.185 56.400 0.042 0.000 0.836 32 E CB 1.196 30.914 29.700 0.031 0.000 1.068 32 E HN 0.818 nan 8.360 nan 0.000 0.401 33 G N 2.501 111.318 108.800 0.028 0.000 3.069 33 G HA2 0.016 3.923 3.960 -0.089 0.000 0.686 33 G HA3 0.016 3.923 3.960 -0.089 0.000 0.686 33 G C 0.351 175.275 174.900 0.040 0.000 1.161 33 G CA -0.300 44.819 45.100 0.032 0.000 0.804 33 G HN 0.710 nan 8.290 nan 0.000 0.608 34 A N 1.717 124.558 122.820 0.034 0.000 1.933 34 A HA -0.004 4.262 4.320 -0.089 0.000 0.218 34 A C 2.397 180.012 177.584 0.051 0.000 1.175 34 A CA 2.525 54.586 52.037 0.040 0.000 0.628 34 A CB -0.210 18.816 19.000 0.043 0.000 0.814 34 A HN 1.107 nan 8.150 nan 0.000 0.444 35 R N -0.080 120.453 120.500 0.055 0.000 2.073 35 R HA -0.037 4.249 4.340 -0.089 0.000 0.229 35 R C 1.857 178.216 176.300 0.098 0.000 1.120 35 R CA 1.753 57.892 56.100 0.065 0.000 0.967 35 R CB -0.515 29.817 30.300 0.054 0.000 0.862 35 R HN 0.506 nan 8.270 nan 0.000 0.436 36 E N 0.180 120.451 120.200 0.118 0.000 2.058 36 E HA -0.147 4.150 4.350 -0.089 0.000 0.194 36 E C 1.927 178.658 176.600 0.218 0.000 0.997 36 E CA 1.627 58.157 56.400 0.217 0.000 0.801 36 E CB -0.293 29.537 29.700 0.217 0.000 0.746 36 E HN 0.348 nan 8.360 nan 0.000 0.450 37 I N 0.708 121.343 120.570 0.109 0.000 2.208 37 I HA -0.289 3.828 4.170 -0.089 0.000 0.245 37 I C 2.529 178.652 176.117 0.010 0.000 1.097 37 I CA 1.353 62.670 61.300 0.028 0.000 1.363 37 I CB -0.215 37.788 38.000 0.006 0.000 1.051 37 I HN 0.187 nan 8.210 nan 0.000 0.413 38 E N 1.225 121.451 120.200 0.043 0.000 2.051 38 E HA -0.237 4.059 4.350 -0.089 0.000 0.192 38 E C 2.370 178.996 176.600 0.044 0.000 0.991 38 E CA 1.169 57.591 56.400 0.037 0.000 0.799 38 E CB 0.052 29.780 29.700 0.047 0.000 0.748 38 E HN 0.372 nan 8.360 nan 0.000 0.449 39 R N 0.059 120.617 120.500 0.096 0.000 2.127 39 R HA -0.125 4.162 4.340 -0.089 0.000 0.238 39 R C 2.354 178.714 176.300 0.100 0.000 1.134 39 R CA 1.093 57.277 56.100 0.141 0.000 0.975 39 R CB -0.290 30.154 30.300 0.239 0.000 0.865 39 R HN 0.173 nan 8.270 nan 0.000 0.447 40 A N 1.079 123.869 122.820 -0.051 0.000 1.930 40 A HA -0.094 4.173 4.320 -0.089 0.000 0.217 40 A C 2.135 179.601 177.584 -0.196 0.000 1.175 40 A CA 1.019 52.798 52.037 -0.429 0.000 0.627 40 A CB -0.400 18.162 19.000 -0.729 0.000 0.815 40 A HN 0.171 nan 8.150 nan 0.000 0.443 41 L N -0.981 120.180 121.223 -0.103 0.000 2.056 41 L HA -0.226 4.061 4.340 -0.089 0.000 0.207 41 L C 2.787 179.643 176.870 -0.023 0.000 1.078 41 L CA 1.448 56.254 54.840 -0.057 0.000 0.749 41 L CB -0.550 41.490 42.059 -0.031 0.000 0.901 41 L HN 0.464 nan 8.230 nan 0.000 0.433 42 Q N -0.465 119.334 119.800 -0.000 0.000 2.291 42 Q HA -0.126 4.160 4.340 -0.089 0.000 0.206 42 Q C 1.979 177.995 176.000 0.027 0.000 0.976 42 Q CA 1.238 57.053 55.803 0.020 0.000 0.875 42 Q CB -0.069 28.692 28.738 0.038 0.000 0.927 42 Q HN 0.535 nan 8.270 nan 0.000 0.450 43 A N -0.695 122.139 122.820 0.023 0.000 2.275 43 A HA 0.372 4.638 4.320 -0.089 0.000 0.212 43 A C 1.393 178.993 177.584 0.027 0.000 1.201 43 A CA 0.666 52.730 52.037 0.044 0.000 0.843 43 A CB 0.137 19.194 19.000 0.095 0.000 0.873 43 A HN 0.400 nan 8.150 nan 0.000 0.492 44 G N -0.705 108.096 108.800 0.002 0.000 2.176 44 G HA2 -0.193 3.714 3.960 -0.089 0.000 0.232 44 G HA3 -0.193 3.714 3.960 -0.089 0.000 0.232 44 G C 0.124 175.020 174.900 -0.007 0.000 0.986 44 G CA 0.046 45.148 45.100 0.003 0.000 0.643 44 G HN 0.417 nan 8.290 nan 0.000 0.522 45 I N 1.908 122.456 120.570 -0.036 0.000 2.533 45 I HA 0.179 4.296 4.170 -0.089 0.000 0.284 45 I C 0.737 176.813 176.117 -0.069 0.000 1.109 45 I CA 0.071 61.345 61.300 -0.045 0.000 1.412 45 I CB 0.525 38.454 38.000 -0.119 0.000 1.396 45 I HN 0.201 nan 8.210 nan 0.000 0.543 46 E N 6.170 126.338 120.200 -0.052 0.000 2.313 46 E HA 0.374 4.670 4.350 -0.089 0.000 0.276 46 E C -0.989 175.548 176.600 -0.105 0.000 1.031 46 E CA -0.812 55.551 56.400 -0.062 0.000 0.857 46 E CB 1.394 31.070 29.700 -0.040 0.000 1.040 46 E HN 0.244 nan 8.360 nan 0.000 0.408 47 L N 2.318 123.481 121.223 -0.099 0.000 2.334 47 L HA 0.190 4.476 4.340 -0.089 0.000 0.272 47 L C 1.002 177.820 176.870 -0.087 0.000 1.020 47 L CA 0.240 55.008 54.840 -0.121 0.000 0.812 47 L CB 1.248 43.245 42.059 -0.104 0.000 1.264 47 L HN 0.646 nan 8.230 nan 0.000 0.439 48 E N 0.702 120.846 120.200 -0.094 0.000 2.332 48 E HA 0.112 4.409 4.350 -0.089 0.000 0.202 48 E C -0.481 176.088 176.600 -0.052 0.000 0.877 48 E CA 0.139 56.500 56.400 -0.065 0.000 0.979 48 E CB 1.034 30.695 29.700 -0.066 0.000 0.969 48 E HN 0.677 nan 8.360 nan 0.000 0.495 49 Q N -0.215 119.547 119.800 -0.064 0.000 2.522 49 Q HA 0.713 4.999 4.340 -0.089 0.000 0.285 49 Q C -1.755 174.207 176.000 -0.063 0.000 0.982 49 Q CA -1.044 54.730 55.803 -0.049 0.000 0.805 49 Q CB 1.943 30.657 28.738 -0.041 0.000 1.457 49 Q HN -0.006 nan 8.270 nan 0.000 0.394 50 A N 1.769 124.554 122.820 -0.058 0.000 2.356 50 A HA 0.703 4.969 4.320 -0.089 0.000 0.310 50 A C -1.520 176.001 177.584 -0.104 0.000 1.075 50 A CA -0.612 51.370 52.037 -0.092 0.000 0.746 50 A CB 1.234 20.166 19.000 -0.114 0.000 1.221 50 A HN 0.484 nan 8.150 nan 0.000 0.443 51 L N 1.792 122.956 121.223 -0.098 0.000 2.325 51 L HA 0.684 4.970 4.340 -0.089 0.000 0.279 51 L C -0.247 176.558 176.870 -0.107 0.000 1.054 51 L CA -0.219 54.576 54.840 -0.075 0.000 0.804 51 L CB 1.846 43.885 42.059 -0.035 0.000 1.200 51 L HN 0.444 nan 8.230 nan 0.000 0.436 52 V N 1.110 120.976 119.914 -0.079 0.000 2.638 52 V HA 0.262 4.329 4.120 -0.089 0.000 0.306 52 V C -0.751 175.403 176.094 0.100 0.000 1.052 52 V CA -1.026 61.232 62.300 -0.069 0.000 0.885 52 V CB 1.978 33.676 31.823 -0.208 0.000 0.999 52 V HN 0.824 nan 8.190 nan 0.000 0.424 53 W N 5.361 126.618 121.300 -0.072 0.000 2.347 53 W HA 0.073 4.680 4.660 -0.088 0.000 0.333 53 W C 1.350 177.856 176.519 -0.020 0.000 1.383 53 W CA -0.016 57.307 57.345 -0.037 0.000 1.283 53 W CB 0.854 30.299 29.460 -0.026 0.000 1.253 53 W HN 1.020 nan 8.180 nan 0.000 0.563 54 E N 3.092 123.127 120.200 -0.275 0.000 2.265 54 E HA -0.139 4.158 4.350 -0.089 0.000 0.196 54 E C 1.697 177.734 176.600 -0.938 0.000 0.996 54 E CA 1.312 57.401 56.400 -0.517 0.000 0.832 54 E CB -0.441 29.027 29.700 -0.387 0.000 0.756 54 E HN 0.642 nan 8.360 nan 0.000 0.491 55 G N 0.817 108.325 108.800 -2.153 0.000 3.026 55 G HA2 0.363 4.270 3.960 -0.089 0.000 0.208 55 G HA3 0.363 4.270 3.960 -0.089 0.000 0.208 55 G C 0.589 175.044 174.900 -0.742 0.000 1.169 55 G CA 0.090 44.223 45.100 -1.613 0.000 0.788 55 G HN 0.619 nan 8.290 nan 0.000 0.533 56 G N -1.017 107.486 108.800 -0.495 0.000 2.612 56 G HA2 -0.040 3.866 3.960 -0.089 0.000 0.686 56 G HA3 -0.040 3.866 3.960 -0.089 0.000 0.686 56 G C -0.740 174.250 174.900 0.151 0.000 1.274 56 G CA -0.721 44.332 45.100 -0.079 0.000 0.849 56 G HN 0.546 nan 8.290 nan 0.000 0.595 57 L N 0.414 121.720 121.223 0.139 0.000 2.323 57 L HA 0.556 4.842 4.340 -0.089 0.000 0.265 57 L C 0.579 177.523 176.870 0.125 0.000 1.012 57 L CA -1.290 53.645 54.840 0.158 0.000 0.820 57 L CB 2.111 44.257 42.059 0.144 0.000 1.334 57 L HN 0.940 nan 8.230 nan 0.000 0.427 58 N N 0.629 119.393 118.700 0.108 0.000 2.408 58 N HA 0.295 4.982 4.740 -0.089 0.000 0.260 58 N C -2.320 173.233 175.510 0.072 0.000 1.242 58 N CA -1.483 51.615 53.050 0.081 0.000 0.959 58 N CB -0.051 38.475 38.487 0.065 0.000 1.201 58 N HN 0.174 nan 8.380 nan 0.000 0.511 59 P HA -0.257 nan 4.420 nan 0.000 0.215 59 P C 1.086 178.418 177.300 0.053 0.000 1.163 59 P CA 1.754 64.884 63.100 0.050 0.000 0.894 59 P CB 0.100 31.823 31.700 0.038 0.000 0.791 60 E N -0.033 120.196 120.200 0.050 0.000 2.051 60 E HA -0.241 4.056 4.350 -0.089 0.000 0.192 60 E C 1.879 178.517 176.600 0.063 0.000 0.991 60 E CA 1.284 57.713 56.400 0.049 0.000 0.799 60 E CB -0.368 29.357 29.700 0.042 0.000 0.748 60 E HN 0.252 nan 8.360 nan 0.000 0.449 61 E N -0.198 120.043 120.200 0.069 0.000 2.204 61 E HA -0.239 4.057 4.350 -0.089 0.000 0.195 61 E C 2.073 178.751 176.600 0.129 0.000 0.990 61 E CA 1.026 57.474 56.400 0.081 0.000 0.821 61 E CB 0.016 29.760 29.700 0.072 0.000 0.750 61 E HN 0.184 nan 8.360 nan 0.000 0.477 62 Q N 0.691 120.566 119.800 0.125 0.000 2.083 62 Q HA -0.192 4.094 4.340 -0.089 0.000 0.198 62 Q C 1.951 178.019 176.000 0.113 0.000 0.969 62 Q CA 1.795 57.686 55.803 0.146 0.000 0.838 62 Q CB 0.066 28.861 28.738 0.095 0.000 0.900 62 Q HN 0.282 nan 8.270 nan 0.000 0.436 63 Q N -1.496 118.350 119.800 0.078 0.000 2.230 63 Q HA -0.014 4.272 4.340 -0.089 0.000 0.202 63 Q C 1.653 177.694 176.000 0.068 0.000 0.963 63 Q CA 1.490 57.326 55.803 0.054 0.000 0.866 63 Q CB -0.500 28.261 28.738 0.039 0.000 0.931 63 Q HN 0.195 nan 8.270 nan 0.000 0.452 64 V N 0.165 120.134 119.914 0.092 0.000 2.407 64 V HA -0.203 3.863 4.120 -0.089 0.000 0.245 64 V C 2.100 178.285 176.094 0.152 0.000 1.041 64 V CA 1.737 64.093 62.300 0.093 0.000 1.040 64 V CB -0.853 31.016 31.823 0.076 0.000 0.671 64 V HN 0.524 nan 8.190 nan 0.000 0.455 65 Y N 1.063 121.369 120.300 0.010 0.000 2.181 65 Y HA -0.280 4.216 4.550 -0.089 0.000 0.288 65 Y C 2.505 178.407 175.900 0.003 0.000 1.146 65 Y CA 1.089 59.193 58.100 0.007 0.000 1.164 65 Y CB -0.090 38.378 38.460 0.013 0.000 0.982 65 Y HN 0.254 nan 8.280 nan 0.000 0.515 66 A N 0.951 123.790 122.820 0.032 0.000 1.883 66 A HA -0.119 4.147 4.320 -0.089 0.000 0.217 66 A C 1.839 179.406 177.584 -0.027 0.000 1.186 66 A CA 1.373 53.357 52.037 -0.088 0.000 0.624 66 A CB -1.286 17.680 19.000 -0.057 0.000 0.822 66 A HN 0.489 nan 8.150 nan 0.000 0.444 67 A N -0.246 122.586 122.820 0.020 0.000 2.958 67 A HA 0.521 4.787 4.320 -0.089 0.000 0.247 67 A C 0.342 177.945 177.584 0.032 0.000 1.679 67 A CA 0.014 52.063 52.037 0.020 0.000 1.345 67 A CB -0.896 18.118 19.000 0.024 0.000 1.013 67 A HN 0.425 nan 8.150 nan 0.000 0.641 75 A N 5.147 127.968 122.820 0.002 0.000 2.363 75 A HA 0.780 5.047 4.320 -0.089 0.000 0.270 75 A C -0.612 176.977 177.584 0.008 0.000 1.121 75 A CA -0.221 51.819 52.037 0.006 0.000 0.800 75 A CB 0.339 19.337 19.000 -0.004 0.000 1.052 75 A HN 0.677 nan 8.150 nan 0.000 0.493 76 L N 2.246 123.483 121.223 0.024 0.000 2.330 76 L HA 0.570 4.857 4.340 -0.089 0.000 0.271 76 L C -0.755 176.117 176.870 0.005 0.000 1.013 76 L CA -0.898 53.953 54.840 0.019 0.000 0.816 76 L CB 1.411 43.519 42.059 0.082 0.000 1.287 76 L HN 0.417 nan 8.230 nan 0.000 0.435 77 L N 2.066 123.279 121.223 -0.016 0.000 2.404 77 L HA 0.359 4.645 4.340 -0.089 0.000 0.272 77 L C -0.314 176.551 176.870 -0.009 0.000 0.980 77 L CA -0.164 54.670 54.840 -0.008 0.000 0.836 77 L CB 1.776 43.829 42.059 -0.010 0.000 1.238 77 L HN 0.691 nan 8.230 nan 0.000 0.408 78 E N 2.478 122.679 120.200 0.002 0.000 2.257 78 E HA 0.454 4.750 4.350 -0.089 0.000 0.278 78 E C -1.135 175.478 176.600 0.021 0.000 1.049 78 E CA -0.166 56.235 56.400 0.002 0.000 0.876 78 E CB 1.101 30.796 29.700 -0.009 0.000 1.035 78 E HN 0.353 nan 8.360 nan 0.000 0.419 79 V N 3.269 123.220 119.914 0.062 0.000 3.046 79 V HA 0.334 4.400 4.120 -0.089 0.000 0.316 79 V C -0.034 176.198 176.094 0.231 0.000 1.104 79 V CA -0.669 61.695 62.300 0.107 0.000 1.006 79 V CB 2.160 34.035 31.823 0.087 0.000 1.058 79 V HN 0.860 nan 8.190 nan 0.000 0.440 80 S N 0.604 116.441 115.700 0.227 0.000 2.669 80 S HA 0.303 4.720 4.470 -0.089 0.000 0.270 80 S C 0.923 175.718 174.600 0.325 0.000 1.225 80 S CA 0.162 58.591 58.200 0.382 0.000 0.991 80 S CB 1.298 64.629 63.200 0.218 0.000 0.987 80 S HN 0.847 nan 8.310 nan 0.000 0.552 81 E N 0.903 121.266 120.200 0.272 0.000 2.077 81 E HA -0.137 4.160 4.350 -0.089 0.000 0.193 81 E C 2.108 178.643 176.600 -0.109 0.000 0.989 81 E CA 1.167 57.406 56.400 -0.267 0.000 0.800 81 E CB -0.589 28.811 29.700 -0.499 0.000 0.746 81 E HN 0.837 nan 8.360 nan 0.000 0.452 82 A N 0.423 123.237 122.820 -0.010 0.000 1.972 82 A HA -0.132 4.134 4.320 -0.089 0.000 0.219 82 A C 2.331 179.911 177.584 -0.006 0.000 1.169 82 A CA 1.361 53.392 52.037 -0.010 0.000 0.635 82 A CB -0.445 18.566 19.000 0.018 0.000 0.810 82 A HN 0.238 nan 8.150 nan 0.000 0.446 83 V N -0.186 119.738 119.914 0.016 0.000 2.346 83 V HA -0.180 3.886 4.120 -0.089 0.000 0.244 83 V C 2.512 178.604 176.094 -0.004 0.000 1.037 83 V CA 1.676 63.984 62.300 0.015 0.000 1.029 83 V CB -0.629 31.216 31.823 0.036 0.000 0.663 83 V HN 0.571 nan 8.190 nan 0.000 0.454 84 L N 0.081 121.293 121.223 -0.019 0.000 2.083 84 L HA -0.220 4.067 4.340 -0.089 0.000 0.209 84 L C 2.543 179.378 176.870 -0.058 0.000 1.083 84 L CA 1.951 56.764 54.840 -0.044 0.000 0.752 84 L CB -0.585 41.422 42.059 -0.087 0.000 0.899 84 L HN 0.328 nan 8.230 nan 0.000 0.433 85 K N 0.605 120.961 120.400 -0.074 0.000 2.147 85 K HA -0.240 4.026 4.320 -0.089 0.000 0.205 85 K C 2.183 178.762 176.600 -0.035 0.000 1.049 85 K CA 1.302 57.550 56.287 -0.066 0.000 0.936 85 K CB 0.095 32.550 32.500 -0.074 0.000 0.722 85 K HN -0.078 nan 8.250 nan 0.000 0.446 86 K N 0.231 120.617 120.400 -0.023 0.000 2.148 86 K HA -0.036 4.231 4.320 -0.089 0.000 0.204 86 K C 1.413 178.012 176.600 -0.003 0.000 1.050 86 K CA 0.980 57.262 56.287 -0.009 0.000 0.942 86 K CB 0.096 32.594 32.500 -0.003 0.000 0.724 86 K HN 0.118 nan 8.250 nan 0.000 0.446 87 L N 0.261 121.481 121.223 -0.005 0.000 2.567 87 L HA 0.224 4.510 4.340 -0.089 0.000 0.225 87 L C 0.764 177.637 176.870 0.004 0.000 1.119 87 L CA 0.453 55.295 54.840 0.004 0.000 0.871 87 L CB -0.881 41.179 42.059 0.001 0.000 1.036 87 L HN 0.044 nan 8.230 nan 0.000 0.459 88 S N -0.804 114.889 115.700 -0.011 0.000 2.632 88 S HA 0.326 4.742 4.470 -0.089 0.000 0.271 88 S C 0.552 175.148 174.600 -0.007 0.000 1.260 88 S CA -0.251 57.941 58.200 -0.014 0.000 1.010 88 S CB 2.063 65.240 63.200 -0.038 0.000 0.965 88 S HN -0.040 nan 8.310 nan 0.000 0.534 89 V N 4.434 124.346 119.914 -0.004 0.000 3.159 89 V HA 0.425 4.491 4.120 -0.089 0.000 0.333 89 V C -0.047 176.040 176.094 -0.012 0.000 1.424 89 V CA -0.166 62.132 62.300 -0.003 0.000 1.125 89 V CB -0.502 31.326 31.823 0.008 0.000 1.075 89 V HN 0.793 nan 8.190 nan 0.000 0.482 90 R N -0.422 120.066 120.500 -0.021 0.000 2.902 90 R HA 0.484 4.771 4.340 -0.089 0.000 0.258 90 R C 0.266 176.545 176.300 -0.034 0.000 1.071 90 R CA -0.711 55.373 56.100 -0.027 0.000 1.024 90 R CB 0.917 31.199 30.300 -0.030 0.000 1.184 90 R HN 0.024 nan 8.270 nan 0.000 0.492 91 D N 0.845 121.224 120.400 -0.034 0.000 2.097 91 D HA -0.080 4.507 4.640 -0.089 0.000 0.197 91 D C -0.300 175.969 176.300 -0.052 0.000 0.984 91 D CA 1.634 55.611 54.000 -0.037 0.000 0.826 91 D CB 0.092 40.873 40.800 -0.032 0.000 0.973 91 D HN 0.383 nan 8.370 nan 0.000 0.460 92 N N 1.536 120.201 118.700 -0.058 0.000 2.524 92 N HA 0.232 4.918 4.740 -0.089 0.000 0.261 92 N C -2.523 172.933 175.510 -0.090 0.000 0.998 92 N CA -1.091 51.910 53.050 -0.082 0.000 0.915 92 N CB 2.212 40.654 38.487 -0.075 0.000 1.187 92 N HN -0.018 nan 8.380 nan 0.000 0.507 93 P HA 0.105 nan 4.420 nan 0.000 0.269 93 P C -0.459 176.767 177.300 -0.125 0.000 1.215 93 P CA -0.328 62.705 63.100 -0.112 0.000 0.780 93 P CB 0.767 32.389 31.700 -0.129 0.000 0.898 94 A N 1.990 124.762 122.820 -0.081 0.000 2.327 94 A HA 0.440 4.707 4.320 -0.089 0.000 0.255 94 A C 1.605 179.142 177.584 -0.079 0.000 1.099 94 A CA 0.250 52.250 52.037 -0.062 0.000 0.801 94 A CB -0.693 18.291 19.000 -0.025 0.000 1.062 94 A HN 0.639 nan 8.150 nan 0.000 0.496 95 G N -1.573 107.208 108.800 -0.031 0.000 3.088 95 G HA2 0.396 4.302 3.960 -0.089 0.000 0.217 95 G HA3 0.396 4.302 3.960 -0.089 0.000 0.217 95 G C -0.161 174.759 174.900 0.033 0.000 1.159 95 G CA 0.373 45.493 45.100 0.033 0.000 0.760 95 G HN 0.547 nan 8.290 nan 0.000 0.550 96 L N 1.098 122.313 121.223 -0.012 0.000 2.404 96 L HA 0.648 4.935 4.340 -0.089 0.000 0.272 96 L C -1.259 175.587 176.870 -0.041 0.000 0.980 96 L CA -0.819 53.990 54.840 -0.051 0.000 0.836 96 L CB 1.668 43.690 42.059 -0.061 0.000 1.238 96 L HN -0.064 nan 8.230 nan 0.000 0.408 97 I N 4.270 124.809 120.570 -0.051 0.000 2.498 97 I HA 0.786 4.903 4.170 -0.089 0.000 0.290 97 I C -0.267 175.813 176.117 -0.061 0.000 1.032 97 I CA -0.669 60.607 61.300 -0.040 0.000 1.073 97 I CB 2.080 40.064 38.000 -0.028 0.000 1.251 97 I HN 0.735 nan 8.210 nan 0.000 0.426 98 A N 5.575 128.353 122.820 -0.070 0.000 2.354 98 A HA 0.838 5.105 4.320 -0.089 0.000 0.321 98 A C -1.347 176.152 177.584 -0.141 0.000 1.125 98 A CA -0.555 51.420 52.037 -0.103 0.000 0.799 98 A CB 1.700 20.632 19.000 -0.114 0.000 1.293 98 A HN 0.582 nan 8.150 nan 0.000 0.452 99 L N 1.264 122.395 121.223 -0.154 0.000 2.272 99 L HA 0.768 5.054 4.340 -0.089 0.000 0.289 99 L C 0.138 176.840 176.870 -0.281 0.000 1.032 99 L CA 0.005 54.732 54.840 -0.188 0.000 0.810 99 L CB 0.883 42.871 42.059 -0.118 0.000 1.205 99 L HN 0.939 nan 8.230 nan 0.000 0.422 100 A N 5.083 127.607 122.820 -0.493 0.000 2.354 100 A HA 0.776 5.042 4.320 -0.089 0.000 0.321 100 A C -0.591 176.738 177.584 -0.425 0.000 1.125 100 A CA -0.863 50.818 52.037 -0.594 0.000 0.799 100 A CB 1.167 19.512 19.000 -1.091 0.000 1.293 100 A HN 0.626 nan 8.150 nan 0.000 0.452 101 R N 1.469 121.846 120.500 -0.205 0.000 2.254 101 R HA 0.207 4.494 4.340 -0.089 0.000 0.318 101 R C -0.388 175.970 176.300 0.097 0.000 1.031 101 R CA -0.344 55.727 56.100 -0.049 0.000 0.905 101 R CB 0.952 31.229 30.300 -0.039 0.000 1.050 101 R HN 0.885 nan 8.270 nan 0.000 0.456 102 M N 6.395 126.057 119.600 0.102 0.000 2.427 102 M HA 0.098 4.524 4.480 -0.089 0.000 0.345 102 M C -1.873 174.376 176.300 -0.085 0.000 1.653 102 M CA -1.008 54.234 55.300 -0.098 0.000 1.138 102 M CB 0.516 32.905 32.600 -0.351 0.000 1.995 102 M HN 0.236 nan 8.290 nan 0.000 0.459 103 P HA -0.149 nan 4.420 nan 0.000 0.271 103 P C -1.132 176.187 177.300 0.033 0.000 1.212 103 P CA 0.496 63.634 63.100 0.063 0.000 0.788 103 P CB 0.322 32.124 31.700 0.170 0.000 0.865 104 E N 1.433 121.658 120.200 0.042 0.000 1.852 104 E HA 0.002 4.298 4.350 -0.089 0.000 0.276 104 E C -0.027 176.600 176.600 0.045 0.000 1.163 104 E CA -0.189 56.231 56.400 0.032 0.000 1.117 104 E CB -0.346 29.370 29.700 0.028 0.000 1.124 104 E HN 0.287 nan 8.360 nan 0.000 0.458 105 R N 1.236 121.766 120.500 0.051 0.000 3.908 105 R HA -0.079 4.208 4.340 -0.089 0.000 0.299 105 R C 0.218 176.543 176.300 0.043 0.000 0.624 105 R CA 0.194 56.330 56.100 0.060 0.000 0.997 105 R CB -0.891 29.443 30.300 0.056 0.000 0.917 105 R HN 0.037 nan 8.270 nan 0.000 0.339 106 T N 3.717 118.297 114.554 0.043 0.000 2.779 106 T HA 0.178 4.475 4.350 -0.089 0.000 0.296 106 T C 0.993 175.712 174.700 0.032 0.000 0.938 106 T CA -0.605 61.516 62.100 0.035 0.000 1.119 106 T CB 0.333 69.223 68.868 0.036 0.000 0.891 106 T HN 0.578 nan 8.240 nan 0.000 0.526 107 L N 4.731 125.973 121.223 0.032 0.000 2.779 107 L HA 0.271 4.558 4.340 -0.089 0.000 0.239 107 L C 1.087 177.982 176.870 0.042 0.000 1.245 107 L CA -0.096 54.764 54.840 0.032 0.000 1.064 107 L CB -0.502 41.575 42.059 0.031 0.000 1.350 107 L HN 0.649 nan 8.230 nan 0.000 0.455 108 E N 1.887 122.114 120.200 0.046 0.000 2.384 108 E HA 0.045 4.342 4.350 -0.089 0.000 0.266 108 E C 0.161 176.811 176.600 0.083 0.000 1.012 108 E CA -0.089 56.348 56.400 0.062 0.000 0.901 108 E CB 0.707 30.444 29.700 0.061 0.000 0.967 108 E HN 0.361 nan 8.360 nan 0.000 0.435 109 E N 2.455 122.721 120.200 0.109 0.000 2.314 109 E HA 0.182 4.478 4.350 -0.089 0.000 0.262 109 E C -0.976 175.761 176.600 0.228 0.000 1.093 109 E CA -0.650 55.843 56.400 0.155 0.000 0.908 109 E CB 0.835 30.628 29.700 0.155 0.000 1.091 109 E HN 0.428 nan 8.360 nan 0.000 0.425 110 Y N 1.054 121.421 120.300 0.112 0.000 2.376 110 Y HA 0.451 4.947 4.550 -0.089 0.000 0.340 110 Y C -1.569 174.470 175.900 0.232 0.000 0.965 110 Y CA -1.260 56.913 58.100 0.122 0.000 1.078 110 Y CB 1.449 39.929 38.460 0.033 0.000 1.193 110 Y HN 0.578 nan 8.280 nan 0.000 0.452 111 R N 5.911 126.172 120.500 -0.399 0.000 2.502 111 R HA 0.521 4.808 4.340 -0.089 0.000 0.300 111 R C -3.179 172.724 176.300 -0.660 0.000 0.984 111 R CA -2.476 53.348 56.100 -0.461 0.000 0.882 111 R CB 0.509 30.772 30.300 -0.061 0.000 1.180 111 R HN 0.436 nan 8.270 nan 0.000 0.444 112 P HA -0.041 nan 4.420 nan 0.000 0.262 112 P C -0.491 176.738 177.300 -0.119 0.000 1.182 112 P CA 0.080 62.980 63.100 -0.334 0.000 0.761 112 P CB 0.862 32.442 31.700 -0.201 0.000 0.795 113 S N 3.740 119.438 115.700 -0.003 0.000 2.669 113 S HA 0.329 4.746 4.470 -0.089 0.000 0.270 113 S C -1.306 173.304 174.600 0.017 0.000 1.225 113 S CA -1.219 56.992 58.200 0.019 0.000 0.991 113 S CB 0.412 63.645 63.200 0.056 0.000 0.987 113 S HN 0.363 nan 8.310 nan 0.000 0.552 114 P HA -0.034 nan 4.420 nan 0.000 0.229 114 P C -0.070 177.242 177.300 0.019 0.000 1.150 114 P CA 1.028 64.135 63.100 0.011 0.000 0.765 114 P CB -0.054 31.651 31.700 0.009 0.000 0.783 115 D N -0.670 119.747 120.400 0.028 0.000 2.479 115 D HA 0.171 4.758 4.640 -0.089 0.000 0.218 115 D C 0.410 176.735 176.300 0.041 0.000 1.177 115 D CA -0.207 53.810 54.000 0.029 0.000 0.830 115 D CB 0.608 41.424 40.800 0.026 0.000 1.014 115 D HN 0.069 nan 8.370 nan 0.000 0.503 116 A N 1.440 124.293 122.820 0.054 0.000 2.526 116 A HA 0.159 4.425 4.320 -0.089 0.000 0.267 116 A C -0.022 177.607 177.584 0.075 0.000 1.095 116 A CA 0.069 52.157 52.037 0.086 0.000 0.775 116 A CB -0.124 18.941 19.000 0.108 0.000 1.036 116 A HN 0.208 nan 8.150 nan 0.000 0.510 117 L N 5.167 126.429 121.223 0.065 0.000 2.276 117 L HA 0.647 4.934 4.340 -0.089 0.000 0.286 117 L C -0.683 176.220 176.870 0.055 0.000 1.024 117 L CA -0.113 54.753 54.840 0.044 0.000 0.826 117 L CB 0.570 42.633 42.059 0.007 0.000 1.211 117 L HN 0.578 nan 8.230 nan 0.000 0.422 118 I N 5.328 125.944 120.570 0.076 0.000 2.433 118 I HA 0.359 4.476 4.170 -0.089 0.000 0.292 118 I C -0.970 175.171 176.117 0.040 0.000 1.001 118 I CA -0.845 60.505 61.300 0.084 0.000 1.119 118 I CB 2.004 40.113 38.000 0.182 0.000 1.289 118 I HN 0.464 nan 8.210 nan 0.000 0.438 119 L N 8.200 129.421 121.223 -0.004 0.000 2.287 119 L HA 0.544 4.830 4.340 -0.089 0.000 0.287 119 L C -0.845 175.991 176.870 -0.057 0.000 1.022 119 L CA -0.321 54.495 54.840 -0.039 0.000 0.814 119 L CB 1.510 43.529 42.059 -0.066 0.000 1.217 119 L HN 0.298 nan 8.230 nan 0.000 0.420 120 V N 5.568 125.438 119.914 -0.073 0.000 2.328 120 V HA 0.729 4.796 4.120 -0.089 0.000 0.278 120 V C 0.357 176.320 176.094 -0.219 0.000 1.021 120 V CA -0.409 61.820 62.300 -0.118 0.000 0.838 120 V CB 0.971 32.743 31.823 -0.084 0.000 0.999 120 V HN 0.947 nan 8.190 nan 0.000 0.447 121 A N 5.459 128.157 122.820 -0.203 0.000 2.276 121 A HA 0.801 5.067 4.320 -0.089 0.000 0.316 121 A C -0.541 176.889 177.584 -0.256 0.000 1.229 121 A CA -0.438 51.466 52.037 -0.222 0.000 0.851 121 A CB 1.030 19.930 19.000 -0.166 0.000 1.165 121 A HN 0.636 nan 8.150 nan 0.000 0.513 122 V N 1.977 121.697 119.914 -0.323 0.000 2.459 122 V HA 0.656 4.722 4.120 -0.089 0.000 0.295 122 V C 1.176 177.155 176.094 -0.191 0.000 1.029 122 V CA 0.578 62.690 62.300 -0.313 0.000 0.874 122 V CB 1.064 32.547 31.823 -0.566 0.000 0.985 122 V HN 1.880 nan 8.190 nan 0.000 0.438 123 G N 3.946 112.678 108.800 -0.113 0.000 2.160 123 G HA2 -0.222 3.685 3.960 -0.089 0.000 0.251 123 G HA3 -0.222 3.685 3.960 -0.089 0.000 0.251 123 G C -0.279 174.572 174.900 -0.082 0.000 1.008 123 G CA 0.261 45.316 45.100 -0.076 0.000 0.724 123 G HN 0.731 nan 8.290 nan 0.000 0.514 124 L N 0.339 121.505 121.223 -0.095 0.000 2.282 124 L HA 0.662 4.948 4.340 -0.089 0.000 0.287 124 L C 0.920 177.746 176.870 -0.075 0.000 1.075 124 L CA 0.119 54.903 54.840 -0.094 0.000 0.839 124 L CB 0.658 42.650 42.059 -0.112 0.000 1.219 124 L HN 0.278 nan 8.230 nan 0.000 0.434 125 E N 1.966 122.128 120.200 -0.062 0.000 2.465 125 E HA 0.155 4.452 4.350 -0.089 0.000 0.209 125 E C -0.239 176.331 176.600 -0.050 0.000 0.951 125 E CA -0.060 56.310 56.400 -0.050 0.000 0.997 125 E CB 0.503 30.182 29.700 -0.035 0.000 1.025 125 E HN 0.286 nan 8.360 nan 0.000 0.500 126 K N 1.732 122.099 120.400 -0.054 0.000 2.285 126 K HA 0.147 4.414 4.320 -0.089 0.000 0.286 126 K C -2.085 174.478 176.600 -0.062 0.000 1.072 126 K CA -2.195 54.062 56.287 -0.050 0.000 0.913 126 K CB 0.745 33.218 32.500 -0.045 0.000 1.067 126 K HN -0.139 nan 8.250 nan 0.000 0.479 127 P HA -0.208 nan 4.420 nan 0.000 0.217 127 P C 1.284 178.541 177.300 -0.073 0.000 1.151 127 P CA 1.380 64.438 63.100 -0.070 0.000 0.849 127 P CB 0.324 31.990 31.700 -0.057 0.000 0.787 128 G N -0.802 107.962 108.800 -0.059 0.000 2.421 128 G HA2 -0.267 3.639 3.960 -0.089 0.000 0.216 128 G HA3 -0.267 3.639 3.960 -0.089 0.000 0.216 128 G C 1.451 176.309 174.900 -0.069 0.000 1.171 128 G CA 0.915 45.980 45.100 -0.058 0.000 0.775 128 G HN 0.320 nan 8.290 nan 0.000 0.543 129 N N -0.054 118.604 118.700 -0.071 0.000 2.120 129 N HA -0.102 4.584 4.740 -0.089 0.000 0.188 129 N C 2.110 177.565 175.510 -0.092 0.000 1.024 129 N CA 0.876 53.877 53.050 -0.081 0.000 0.852 129 N CB -0.145 38.291 38.487 -0.086 0.000 1.003 129 N HN 0.229 nan 8.380 nan 0.000 0.424 130 L N 1.325 122.490 121.223 -0.096 0.000 2.012 130 L HA -0.064 4.223 4.340 -0.089 0.000 0.210 130 L C 2.156 178.955 176.870 -0.118 0.000 1.073 130 L CA 1.816 56.590 54.840 -0.110 0.000 0.748 130 L CB -1.100 40.890 42.059 -0.114 0.000 0.891 130 L HN 0.092 nan 8.230 nan 0.000 0.431 131 G N -1.194 107.537 108.800 -0.115 0.000 2.418 131 G HA2 -0.231 3.675 3.960 -0.089 0.000 0.217 131 G HA3 -0.231 3.675 3.960 -0.089 0.000 0.217 131 G C 1.602 176.441 174.900 -0.102 0.000 1.158 131 G CA 0.867 45.894 45.100 -0.122 0.000 0.771 131 G HN 0.677 nan 8.290 nan 0.000 0.545 132 A N 0.144 122.912 122.820 -0.086 0.000 1.902 132 A HA 0.059 4.325 4.320 -0.089 0.000 0.217 132 A C 2.606 180.146 177.584 -0.074 0.000 1.181 132 A CA 1.863 53.856 52.037 -0.073 0.000 0.623 132 A CB -0.655 18.304 19.000 -0.068 0.000 0.818 132 A HN 0.265 nan 8.150 nan 0.000 0.443 133 V N 0.267 120.130 119.914 -0.086 0.000 2.343 133 V HA -0.260 3.806 4.120 -0.089 0.000 0.247 133 V C 2.538 178.580 176.094 -0.085 0.000 1.051 133 V CA 1.939 64.187 62.300 -0.087 0.000 1.036 133 V CB -0.774 30.987 31.823 -0.103 0.000 0.654 133 V HN 0.577 nan 8.190 nan 0.000 0.451 134 L N -0.445 120.717 121.223 -0.101 0.000 2.131 134 L HA -0.175 4.112 4.340 -0.089 0.000 0.210 134 L C 2.699 179.518 176.870 -0.085 0.000 1.092 134 L CA 1.679 56.454 54.840 -0.107 0.000 0.759 134 L CB -0.622 41.352 42.059 -0.140 0.000 0.903 134 L HN 0.279 nan 8.230 nan 0.000 0.435 135 R N -0.135 120.321 120.500 -0.073 0.000 2.075 135 R HA -0.127 4.160 4.340 -0.089 0.000 0.232 135 R C 2.452 178.743 176.300 -0.014 0.000 1.126 135 R CA 1.664 57.736 56.100 -0.047 0.000 0.963 135 R CB -0.031 30.242 30.300 -0.045 0.000 0.858 135 R HN 0.182 nan 8.270 nan 0.000 0.435 136 S N 0.262 115.956 115.700 -0.011 0.000 2.368 136 S HA -0.086 4.330 4.470 -0.089 0.000 0.224 136 S C 1.902 176.519 174.600 0.028 0.000 1.029 136 S CA 1.096 59.318 58.200 0.037 0.000 0.988 136 S CB -0.088 63.123 63.200 0.018 0.000 0.838 136 S HN 0.555 nan 8.310 nan 0.000 0.462 137 A N 1.346 124.151 122.820 -0.026 0.000 1.930 137 A HA -0.156 4.110 4.320 -0.089 0.000 0.217 137 A C 1.822 179.372 177.584 -0.057 0.000 1.175 137 A CA 1.915 53.922 52.037 -0.050 0.000 0.627 137 A CB -0.731 18.227 19.000 -0.070 0.000 0.815 137 A HN 0.577 nan 8.150 nan 0.000 0.443 138 D N -0.374 119.998 120.400 -0.047 0.000 2.117 138 D HA 0.008 4.595 4.640 -0.089 0.000 0.198 138 D C 1.995 178.277 176.300 -0.030 0.000 0.982 138 D CA 1.475 55.449 54.000 -0.043 0.000 0.828 138 D CB -0.176 40.600 40.800 -0.039 0.000 0.967 138 D HN 0.311 nan 8.370 nan 0.000 0.464 139 A N 0.488 123.311 122.820 0.006 0.000 1.902 139 A HA 0.032 4.298 4.320 -0.089 0.000 0.217 139 A C 2.357 179.900 177.584 -0.069 0.000 1.181 139 A CA 1.982 54.051 52.037 0.052 0.000 0.623 139 A CB -1.055 18.053 19.000 0.179 0.000 0.818 139 A HN 0.363 nan 8.150 nan 0.000 0.443 140 A N -2.083 120.614 122.820 -0.205 0.000 2.066 140 A HA 0.369 4.636 4.320 -0.089 0.000 0.218 140 A C 1.877 179.280 177.584 -0.302 0.000 1.157 140 A CA 1.488 53.194 52.037 -0.552 0.000 0.670 140 A CB -0.786 17.934 19.000 -0.467 0.000 0.804 140 A HN 1.953 nan 8.150 nan 0.000 0.453 141 G N -2.220 106.484 108.800 -0.159 0.000 2.134 141 G HA2 0.176 4.082 3.960 -0.089 0.000 0.209 141 G HA3 0.176 4.082 3.960 -0.089 0.000 0.209 141 G C 0.387 175.243 174.900 -0.073 0.000 0.993 141 G CA 0.201 45.241 45.100 -0.101 0.000 0.669 141 G HN 1.538 nan 8.290 nan 0.000 0.519 142 A N -0.117 122.657 122.820 -0.076 0.000 2.555 142 A HA 0.525 4.792 4.320 -0.089 0.000 0.233 142 A C 1.187 178.747 177.584 -0.040 0.000 1.060 142 A CA 1.384 53.390 52.037 -0.051 0.000 0.759 142 A CB 0.288 19.253 19.000 -0.058 0.000 0.995 142 A HN 0.647 nan 8.150 nan 0.000 0.506 143 E N 0.242 120.436 120.200 -0.010 0.000 2.250 143 E HA 0.328 4.625 4.350 -0.089 0.000 0.192 143 E C 0.411 176.955 176.600 -0.093 0.000 0.986 143 E CA 0.876 57.274 56.400 -0.003 0.000 0.849 143 E CB 0.113 29.872 29.700 0.098 0.000 0.797 143 E HN 0.903 nan 8.360 nan 0.000 0.482 144 A N -0.333 122.430 122.820 -0.095 0.000 2.597 144 A HA 0.501 4.768 4.320 -0.089 0.000 0.292 144 A C -1.623 175.880 177.584 -0.134 0.000 1.057 144 A CA -0.659 51.257 52.037 -0.201 0.000 0.674 144 A CB 1.855 20.614 19.000 -0.403 0.000 1.278 144 A HN -0.031 nan 8.150 nan 0.000 0.416 145 V N 1.888 121.700 119.914 -0.169 0.000 2.407 145 V HA 0.430 4.496 4.120 -0.089 0.000 0.291 145 V C -0.611 175.387 176.094 -0.160 0.000 1.018 145 V CA -0.225 61.992 62.300 -0.139 0.000 0.842 145 V CB 1.206 32.947 31.823 -0.137 0.000 0.996 145 V HN 0.673 nan 8.190 nan 0.000 0.426 146 L N 5.693 126.835 121.223 -0.135 0.000 2.265 146 L HA 0.553 4.840 4.340 -0.089 0.000 0.289 146 L C -0.426 176.374 176.870 -0.117 0.000 1.033 146 L CA -0.674 54.077 54.840 -0.149 0.000 0.814 146 L CB 1.615 43.590 42.059 -0.141 0.000 1.203 146 L HN 0.335 nan 8.230 nan 0.000 0.423 147 V N 3.039 122.882 119.914 -0.118 0.000 2.364 147 V HA 0.345 4.412 4.120 -0.089 0.000 0.272 147 V C 0.711 176.768 176.094 -0.061 0.000 1.036 147 V CA -0.474 61.765 62.300 -0.102 0.000 0.880 147 V CB 1.430 33.188 31.823 -0.107 0.000 0.991 147 V HN 0.851 nan 8.190 nan 0.000 0.460 148 A N 4.253 127.047 122.820 -0.042 0.000 2.922 148 A HA 0.660 4.927 4.320 -0.089 0.000 0.298 148 A C 0.937 178.528 177.584 0.013 0.000 1.588 148 A CA 0.373 52.431 52.037 0.036 0.000 1.288 148 A CB -0.526 18.551 19.000 0.129 0.000 1.130 148 A HN 1.659 nan 8.150 nan 0.000 0.557 149 G N 1.137 109.936 108.800 -0.001 0.000 2.491 149 G HA2 0.505 4.411 3.960 -0.089 0.000 0.232 149 G HA3 0.505 4.411 3.960 -0.089 0.000 0.232 149 G C 0.552 175.436 174.900 -0.026 0.000 1.609 149 G CA 0.108 45.203 45.100 -0.007 0.000 0.880 149 G HN 2.431 nan 8.290 nan 0.000 0.515 150 G N -1.661 107.122 108.800 -0.028 0.000 2.978 150 G HA2 0.301 4.208 3.960 -0.089 0.000 0.686 150 G HA3 0.301 4.208 3.960 -0.089 0.000 0.686 150 G C -0.266 174.600 174.900 -0.056 0.000 1.288 150 G CA 0.229 45.307 45.100 -0.037 0.000 1.026 150 G HN 1.750 nan 8.290 nan 0.000 0.587 151 V N 2.529 122.405 119.914 -0.063 0.000 3.087 151 V HA 0.765 4.832 4.120 -0.089 0.000 0.306 151 V C -1.413 174.630 176.094 -0.085 0.000 1.187 151 V CA -0.298 61.950 62.300 -0.087 0.000 0.999 151 V CB 2.337 34.094 31.823 -0.110 0.000 1.049 151 V HN 1.138 nan 8.190 nan 0.000 0.431 152 D N 3.902 124.238 120.400 -0.106 0.000 2.389 152 D HA 0.343 4.929 4.640 -0.089 0.000 0.256 152 D C 0.648 176.831 176.300 -0.195 0.000 1.239 152 D CA -0.290 53.650 54.000 -0.100 0.000 0.925 152 D CB 1.276 42.040 40.800 -0.061 0.000 1.145 152 D HN 0.425 nan 8.370 nan 0.000 0.542 153 L N 2.354 123.384 121.223 -0.322 0.000 2.551 153 L HA -0.008 4.279 4.340 -0.089 0.000 0.228 153 L C 0.699 177.035 176.870 -0.889 0.000 1.153 153 L CA 0.662 55.132 54.840 -0.615 0.000 0.851 153 L CB -0.231 41.367 42.059 -0.769 0.000 0.959 153 L HN 0.435 nan 8.230 nan 0.000 0.451 154 Y N -1.167 118.980 120.300 -0.255 0.000 2.531 154 Y HA 0.152 4.650 4.550 -0.086 0.000 0.249 154 Y C 1.591 177.402 175.900 -0.148 0.000 1.168 154 Y CA -0.674 57.198 58.100 -0.381 0.000 1.226 154 Y CB 0.237 38.293 38.460 -0.674 0.000 1.177 154 Y HN 0.037 nan 8.280 nan 0.000 0.527 155 S N 0.485 116.169 115.700 -0.026 0.000 2.579 155 S HA 0.102 4.518 4.470 -0.089 0.000 0.275 155 S C -1.875 172.749 174.600 0.040 0.000 1.345 155 S CA -1.011 57.202 58.200 0.021 0.000 1.031 155 S CB 1.490 64.678 63.200 -0.020 0.000 0.892 155 S HN -0.039 nan 8.310 nan 0.000 0.529 156 P HA -0.139 nan 4.420 nan 0.000 0.217 156 P C 1.665 178.977 177.300 0.021 0.000 1.150 156 P CA 1.095 64.240 63.100 0.074 0.000 0.832 156 P CB 0.002 31.744 31.700 0.071 0.000 0.787 157 Q N -0.685 119.112 119.800 -0.005 0.000 2.172 157 Q HA -0.042 4.244 4.340 -0.089 0.000 0.200 157 Q C 2.014 177.979 176.000 -0.058 0.000 0.964 157 Q CA 1.339 57.125 55.803 -0.028 0.000 0.855 157 Q CB -1.652 27.068 28.738 -0.030 0.000 0.918 157 Q HN 0.156 nan 8.270 nan 0.000 0.444 158 V N 1.550 121.415 119.914 -0.082 0.000 2.427 158 V HA -0.198 3.869 4.120 -0.089 0.000 0.248 158 V C 2.435 178.429 176.094 -0.167 0.000 1.051 158 V CA 1.289 63.510 62.300 -0.133 0.000 1.048 158 V CB -0.519 31.201 31.823 -0.172 0.000 0.666 158 V HN 0.191 nan 8.190 nan 0.000 0.456 159 I N -0.477 120.007 120.570 -0.144 0.000 2.202 159 I HA -0.207 3.910 4.170 -0.089 0.000 0.242 159 I C 2.775 178.835 176.117 -0.094 0.000 1.091 159 I CA 1.577 62.778 61.300 -0.165 0.000 1.368 159 I CB -0.376 37.621 38.000 -0.004 0.000 1.058 159 I HN 0.188 nan 8.210 nan 0.000 0.410 160 R N 1.036 121.511 120.500 -0.042 0.000 2.062 160 R HA -0.145 4.141 4.340 -0.089 0.000 0.231 160 R C 1.924 178.196 176.300 -0.047 0.000 1.136 160 R CA 1.784 57.868 56.100 -0.027 0.000 0.948 160 R CB -0.196 30.097 30.300 -0.012 0.000 0.845 160 R HN 0.292 nan 8.270 nan 0.000 0.430 161 N N 0.189 118.853 118.700 -0.060 0.000 2.453 161 N HA -0.113 4.574 4.740 -0.089 0.000 0.183 161 N C 1.336 176.800 175.510 -0.078 0.000 1.041 161 N CA 1.477 54.489 53.050 -0.063 0.000 0.900 161 N CB 0.073 38.521 38.487 -0.066 0.000 0.961 161 N HN 0.296 nan 8.380 nan 0.000 0.443 162 S N -1.138 114.498 115.700 -0.106 0.000 2.556 162 S HA 0.009 4.426 4.470 -0.089 0.000 0.216 162 S C 0.613 175.152 174.600 -0.102 0.000 0.970 162 S CA 0.462 58.589 58.200 -0.122 0.000 0.912 162 S CB -0.665 62.421 63.200 -0.189 0.000 0.790 162 S HN 0.309 nan 8.310 nan 0.000 0.504 163 T N -1.899 112.610 114.554 -0.075 0.000 3.996 163 T HA -0.143 4.153 4.350 -0.089 0.000 0.348 163 T C 1.559 176.239 174.700 -0.034 0.000 0.757 163 T CA 1.141 63.219 62.100 -0.037 0.000 1.898 163 T CB -2.744 66.114 68.868 -0.017 0.000 1.861 163 T HN 2.041 nan 8.240 nan 0.000 0.821 164 G N -1.638 107.093 108.800 -0.114 0.000 2.199 164 G HA2 -0.291 3.616 3.960 -0.089 0.000 0.254 164 G HA3 -0.291 3.616 3.960 -0.089 0.000 0.254 164 G C 0.874 175.640 174.900 -0.224 0.000 0.982 164 G CA 0.237 45.244 45.100 -0.154 0.000 0.632 164 G HN 1.375 nan 8.290 nan 0.000 0.529 165 V N 1.552 121.364 119.914 -0.170 0.000 2.688 165 V HA -0.218 3.849 4.120 -0.089 0.000 0.256 165 V C 3.047 179.016 176.094 -0.208 0.000 1.084 165 V CA 2.417 64.639 62.300 -0.129 0.000 1.103 165 V CB -0.275 31.490 31.823 -0.097 0.000 0.688 165 V HN 1.031 nan 8.190 nan 0.000 0.480 166 V N -3.021 116.657 119.914 -0.393 0.000 2.720 166 V HA -0.233 3.834 4.120 -0.089 0.000 0.256 166 V C 2.049 177.940 176.094 -0.339 0.000 1.082 166 V CA 1.779 63.823 62.300 -0.426 0.000 1.101 166 V CB -1.379 30.102 31.823 -0.571 0.000 0.693 166 V HN 0.494 nan 8.190 nan 0.000 0.479 167 F N 1.868 121.777 119.950 -0.070 0.000 2.699 167 F HA 0.017 4.493 4.527 -0.085 0.000 0.298 167 F C 2.305 178.090 175.800 -0.026 0.000 1.154 167 F CA 0.797 58.780 58.000 -0.030 0.000 1.457 167 F CB -0.043 38.980 39.000 0.039 0.000 1.106 167 F HN 0.439 nan 8.300 nan 0.000 0.585 168 S N -1.334 114.414 115.700 0.080 0.000 2.691 168 S HA 0.177 4.593 4.470 -0.089 0.000 0.258 168 S C 0.076 174.659 174.600 -0.028 0.000 1.078 168 S CA -0.386 57.837 58.200 0.039 0.000 1.000 168 S CB -0.177 63.056 63.200 0.054 0.000 0.942 168 S HN 0.066 nan 8.310 nan 0.000 0.521 169 L N 4.337 125.519 121.223 -0.069 0.000 2.369 169 L HA 0.437 4.723 4.340 -0.089 0.000 0.279 169 L C 0.490 177.277 176.870 -0.139 0.000 1.108 169 L CA -0.410 54.369 54.840 -0.102 0.000 0.852 169 L CB 0.380 42.372 42.059 -0.112 0.000 1.169 169 L HN 0.282 nan 8.230 nan 0.000 0.452 170 R N 3.732 124.131 120.500 -0.167 0.000 2.561 170 R HA 0.061 4.348 4.340 -0.089 0.000 0.347 170 R C -0.968 175.185 176.300 -0.246 0.000 0.916 170 R CA 0.457 56.417 56.100 -0.232 0.000 1.063 170 R CB -0.326 29.757 30.300 -0.362 0.000 0.916 170 R HN 0.767 nan 8.270 nan 0.000 0.410 171 T N 6.505 120.931 114.554 -0.214 0.000 2.815 171 T HA 0.388 4.685 4.350 -0.089 0.000 0.289 171 T C -0.804 173.779 174.700 -0.195 0.000 1.000 171 T CA -0.759 61.219 62.100 -0.203 0.000 0.958 171 T CB 0.981 69.734 68.868 -0.191 0.000 0.944 171 T HN 0.259 nan 8.240 nan 0.000 0.442 172 L N 2.236 123.336 121.223 -0.206 0.000 2.341 172 L HA 0.946 5.232 4.340 -0.089 0.000 0.267 172 L C 0.165 176.941 176.870 -0.157 0.000 1.009 172 L CA -1.147 53.581 54.840 -0.187 0.000 0.819 172 L CB 1.272 43.190 42.059 -0.235 0.000 1.323 172 L HN 0.746 nan 8.230 nan 0.000 0.425 173 A N 1.042 123.788 122.820 -0.123 0.000 2.384 173 A HA 1.052 5.319 4.320 -0.089 0.000 0.312 173 A C -0.692 176.850 177.584 -0.069 0.000 1.113 173 A CA 0.071 52.055 52.037 -0.089 0.000 0.779 173 A CB 2.055 21.012 19.000 -0.072 0.000 1.307 173 A HN 1.227 nan 8.150 nan 0.000 0.436 174 A N -0.209 122.591 122.820 -0.034 0.000 2.489 174 A HA 0.639 4.905 4.320 -0.089 0.000 0.293 174 A C -0.094 177.509 177.584 0.031 0.000 1.004 174 A CA 0.075 52.108 52.037 -0.007 0.000 0.626 174 A CB -0.422 18.568 19.000 -0.017 0.000 1.345 174 A HN 2.396 nan 8.150 nan 0.000 0.447 175 S N -0.034 115.692 115.700 0.044 0.000 2.584 175 S HA 0.304 4.721 4.470 -0.089 0.000 0.270 175 S C 0.732 175.399 174.600 0.110 0.000 1.346 175 S CA 0.626 58.864 58.200 0.065 0.000 1.018 175 S CB 0.527 63.755 63.200 0.047 0.000 0.899 175 S HN 0.706 nan 8.310 nan 0.000 0.542 176 E N 1.658 121.951 120.200 0.155 0.000 2.070 176 E HA -0.157 4.139 4.350 -0.089 0.000 0.197 176 E C 2.218 178.850 176.600 0.053 0.000 1.004 176 E CA 1.735 58.287 56.400 0.254 0.000 0.805 176 E CB -0.421 29.468 29.700 0.316 0.000 0.744 176 E HN 0.762 nan 8.360 nan 0.000 0.451 177 S N 1.144 116.846 115.700 0.004 0.000 2.368 177 S HA -0.192 4.224 4.470 -0.089 0.000 0.225 177 S C 1.871 176.472 174.600 0.001 0.000 1.030 177 S CA 1.214 59.388 58.200 -0.044 0.000 0.999 177 S CB -0.240 62.947 63.200 -0.022 0.000 0.844 177 S HN 0.282 nan 8.310 nan 0.000 0.459 178 E N 0.536 120.764 120.200 0.047 0.000 2.077 178 E HA -0.096 4.200 4.350 -0.089 0.000 0.193 178 E C 2.110 178.796 176.600 0.142 0.000 0.989 178 E CA 1.133 57.582 56.400 0.083 0.000 0.800 178 E CB -0.199 29.541 29.700 0.068 0.000 0.746 178 E HN 0.249 nan 8.360 nan 0.000 0.452 179 V N 1.250 121.253 119.914 0.148 0.000 2.358 179 V HA -0.222 3.844 4.120 -0.089 0.000 0.246 179 V C 2.248 178.500 176.094 0.264 0.000 1.047 179 V CA 1.305 63.746 62.300 0.234 0.000 1.035 179 V CB -0.321 31.679 31.823 0.295 0.000 0.658 179 V HN 0.259 nan 8.190 nan 0.000 0.452 180 L N -0.185 121.064 121.223 0.044 0.000 2.046 180 L HA -0.181 4.105 4.340 -0.089 0.000 0.208 180 L C 2.316 179.193 176.870 0.012 0.000 1.077 180 L CA 1.557 56.330 54.840 -0.113 0.000 0.747 180 L CB -0.656 41.150 42.059 -0.422 0.000 0.896 180 L HN 0.343 nan 8.230 nan 0.000 0.432 181 D N -1.160 119.268 120.400 0.046 0.000 2.178 181 D HA -0.220 4.366 4.640 -0.089 0.000 0.202 181 D C 1.663 178.041 176.300 0.130 0.000 0.974 181 D CA 0.853 54.888 54.000 0.057 0.000 0.841 181 D CB -0.209 40.625 40.800 0.056 0.000 0.953 181 D HN 0.389 nan 8.370 nan 0.000 0.478 182 W N 1.589 122.920 121.300 0.051 0.000 2.379 182 W HA -0.144 4.461 4.660 -0.091 0.000 0.307 182 W C 1.864 178.478 176.519 0.159 0.000 1.200 182 W CA 0.981 58.398 57.345 0.120 0.000 1.297 182 W CB -0.122 29.403 29.460 0.109 0.000 1.140 182 W HN -0.194 nan 8.180 nan 0.000 0.507 183 I N 1.254 121.971 120.570 0.245 0.000 2.091 183 I HA -0.349 3.768 4.170 -0.089 0.000 0.239 183 I C 2.222 178.292 176.117 -0.078 0.000 1.061 183 I CA 1.789 63.129 61.300 0.066 0.000 1.317 183 I CB -1.788 36.321 38.000 0.182 0.000 1.031 183 I HN 0.015 nan 8.210 nan 0.000 0.401 184 K N 0.522 120.898 120.400 -0.039 0.000 2.147 184 K HA -0.204 4.063 4.320 -0.089 0.000 0.205 184 K C 1.993 178.519 176.600 -0.125 0.000 1.049 184 K CA 0.994 57.240 56.287 -0.069 0.000 0.936 184 K CB -0.548 31.921 32.500 -0.052 0.000 0.722 184 K HN 0.308 nan 8.250 nan 0.000 0.446 185 Q N 0.703 120.407 119.800 -0.160 0.000 2.181 185 Q HA -0.149 4.138 4.340 -0.089 0.000 0.205 185 Q C 0.624 176.345 176.000 -0.465 0.000 0.980 185 Q CA 1.711 57.349 55.803 -0.275 0.000 0.862 185 Q CB -0.139 28.435 28.738 -0.274 0.000 0.905 185 Q HN 0.510 nan 8.270 nan 0.000 0.429 186 H N -0.628 118.189 119.070 -0.421 0.000 2.505 186 H HA 0.315 4.818 4.556 -0.088 0.000 0.286 186 H C -0.436 174.735 175.328 -0.261 0.000 1.072 186 H CA -0.012 55.799 56.048 -0.394 0.000 1.141 186 H CB 0.226 29.616 29.762 -0.619 0.000 1.550 186 H HN 0.164 nan 8.280 nan 0.000 0.547 187 N N 0.891 119.518 118.700 -0.122 0.000 2.714 187 N HA -0.191 4.495 4.740 -0.089 0.000 0.252 187 N C -0.833 174.642 175.510 -0.059 0.000 1.014 187 N CA 0.270 53.272 53.050 -0.079 0.000 0.735 187 N CB -0.911 37.532 38.487 -0.072 0.000 0.924 187 N HN 0.294 nan 8.380 nan 0.000 0.540 188 L N 1.812 122.996 121.223 -0.065 0.000 2.261 188 L HA 0.407 4.694 4.340 -0.089 0.000 0.289 188 L C -1.757 175.119 176.870 0.010 0.000 1.059 188 L CA -1.556 53.263 54.840 -0.037 0.000 0.816 188 L CB 0.721 42.740 42.059 -0.065 0.000 1.191 188 L HN -0.005 nan 8.230 nan 0.000 0.431 189 P HA 0.029 nan 4.420 nan 0.000 0.265 189 P C -1.129 176.207 177.300 0.061 0.000 1.193 189 P CA -0.199 62.921 63.100 0.034 0.000 0.765 189 P CB 1.006 32.722 31.700 0.028 0.000 0.823 190 L N 4.618 125.884 121.223 0.073 0.000 2.362 190 L HA 0.452 4.738 4.340 -0.089 0.000 0.275 190 L C -1.080 175.843 176.870 0.089 0.000 0.998 190 L CA -0.699 54.204 54.840 0.104 0.000 0.820 190 L CB 2.154 44.301 42.059 0.147 0.000 1.270 190 L HN 0.072 nan 8.230 nan 0.000 0.415 191 V N 5.085 125.047 119.914 0.081 0.000 2.357 191 V HA 0.808 4.875 4.120 -0.089 0.000 0.284 191 V C 0.244 176.369 176.094 0.051 0.000 1.018 191 V CA -0.342 61.994 62.300 0.059 0.000 0.841 191 V CB 1.161 33.011 31.823 0.045 0.000 0.991 191 V HN 0.973 nan 8.190 nan 0.000 0.437 192 A N 3.667 126.520 122.820 0.054 0.000 2.305 192 A HA 0.761 5.028 4.320 -0.089 0.000 0.322 192 A C 0.250 177.820 177.584 -0.024 0.000 1.187 192 A CA -0.394 51.662 52.037 0.032 0.000 0.825 192 A CB 0.738 19.794 19.000 0.093 0.000 1.164 192 A HN 0.697 nan 8.150 nan 0.000 0.498 193 T N 2.479 116.987 114.554 -0.076 0.000 2.767 193 T HA 0.627 4.924 4.350 -0.089 0.000 0.288 193 T C 0.032 174.644 174.700 -0.147 0.000 0.963 193 T CA 0.074 62.104 62.100 -0.116 0.000 1.019 193 T CB 0.742 69.519 68.868 -0.152 0.000 0.923 193 T HN 0.957 nan 8.240 nan 0.000 0.468 194 T N 0.429 114.873 114.554 -0.183 0.000 2.982 194 T HA 0.450 4.746 4.350 -0.089 0.000 0.321 194 T C -2.488 172.039 174.700 -0.289 0.000 1.229 194 T CA -1.600 60.319 62.100 -0.302 0.000 1.044 194 T CB 2.285 70.845 68.868 -0.513 0.000 1.184 194 T HN 0.178 nan 8.240 nan 0.000 0.477 195 P HA -0.062 nan 4.420 nan 0.000 0.229 195 P C 0.665 177.923 177.300 -0.070 0.000 1.160 195 P CA 1.103 64.124 63.100 -0.131 0.000 0.777 195 P CB -0.324 31.337 31.700 -0.065 0.000 0.814 196 H N -1.831 117.241 119.070 0.004 0.000 2.517 196 H HA 0.617 5.122 4.556 -0.085 0.000 0.282 196 H C 0.556 175.893 175.328 0.016 0.000 1.023 196 H CA -0.808 55.247 56.048 0.012 0.000 1.169 196 H CB -0.765 29.006 29.762 0.013 0.000 1.454 196 H HN 0.006 nan 8.280 nan 0.000 0.556 197 A N 0.904 123.728 122.820 0.007 0.000 2.371 197 A HA 0.102 4.369 4.320 -0.089 0.000 0.257 197 A C 1.358 178.976 177.584 0.058 0.000 1.089 197 A CA -0.147 51.919 52.037 0.048 0.000 0.794 197 A CB 0.468 19.462 19.000 -0.010 0.000 1.029 197 A HN 0.624 nan 8.150 nan 0.000 0.488 198 E N 1.234 121.473 120.200 0.065 0.000 2.122 198 E HA 0.094 4.391 4.350 -0.089 0.000 0.190 198 E C 0.923 177.555 176.600 0.053 0.000 0.977 198 E CA 0.683 57.118 56.400 0.058 0.000 0.820 198 E CB 0.042 29.774 29.700 0.055 0.000 0.770 198 E HN 0.825 nan 8.360 nan 0.000 0.462 199 A N 1.301 124.151 122.820 0.049 0.000 2.401 199 A HA 0.342 4.609 4.320 -0.089 0.000 0.259 199 A C -0.176 177.438 177.584 0.050 0.000 1.103 199 A CA -0.308 51.761 52.037 0.052 0.000 0.789 199 A CB 0.334 19.363 19.000 0.048 0.000 1.035 199 A HN 0.271 nan 8.150 nan 0.000 0.491 200 L N 2.095 123.357 121.223 0.065 0.000 2.436 200 L HA 0.117 4.404 4.340 -0.089 0.000 0.265 200 L C 1.507 178.371 176.870 -0.010 0.000 1.168 200 L CA -0.291 54.574 54.840 0.043 0.000 0.815 200 L CB 0.677 42.824 42.059 0.146 0.000 1.109 200 L HN 1.014 nan 8.230 nan 0.000 0.462 201 Y N -0.350 119.798 120.300 -0.253 0.000 2.315 201 Y HA -0.187 4.319 4.550 -0.075 0.000 0.288 201 Y C 1.742 177.555 175.900 -0.145 0.000 1.154 201 Y CA 0.629 58.581 58.100 -0.247 0.000 1.229 201 Y CB -0.405 37.837 38.460 -0.364 0.000 0.980 201 Y HN 0.492 nan 8.280 nan 0.000 0.540 202 W N 1.858 122.814 121.300 -0.573 0.000 2.465 202 W HA -0.066 4.534 4.660 -0.100 0.000 0.268 202 W C 1.460 177.877 176.519 -0.170 0.000 1.242 202 W CA 1.339 58.425 57.345 -0.433 0.000 1.248 202 W CB -0.365 28.834 29.460 -0.434 0.000 1.118 202 W HN 0.441 nan 8.180 nan 0.000 0.587 203 E N -0.100 120.162 120.200 0.103 0.000 2.385 203 E HA 0.141 4.437 4.350 -0.089 0.000 0.194 203 E C 1.160 177.795 176.600 0.059 0.000 1.013 203 E CA -0.060 56.388 56.400 0.080 0.000 0.866 203 E CB 0.057 29.802 29.700 0.075 0.000 0.832 203 E HN -0.066 nan 8.360 nan 0.000 0.500 204 A N 2.001 124.855 122.820 0.056 0.000 2.366 204 A HA 0.091 4.357 4.320 -0.089 0.000 0.249 204 A C 0.017 177.633 177.584 0.054 0.000 1.084 204 A CA -0.219 51.850 52.037 0.053 0.000 0.794 204 A CB 0.102 19.136 19.000 0.058 0.000 1.034 204 A HN 0.215 nan 8.150 nan 0.000 0.491 205 N N 1.601 120.329 118.700 0.046 0.000 2.500 205 N HA 0.343 5.029 4.740 -0.089 0.000 0.236 205 N C -0.541 174.995 175.510 0.044 0.000 1.022 205 N CA -0.432 52.643 53.050 0.042 0.000 0.935 205 N CB 0.119 38.626 38.487 0.033 0.000 1.147 205 N HN 0.579 nan 8.380 nan 0.000 0.512 206 L N 3.691 124.943 121.223 0.049 0.000 2.968 206 L HA 0.212 4.498 4.340 -0.089 0.000 0.235 206 L C 1.011 177.904 176.870 0.038 0.000 1.323 206 L CA -0.429 54.440 54.840 0.047 0.000 1.159 206 L CB -0.646 41.448 42.059 0.058 0.000 1.523 206 L HN 0.498 nan 8.230 nan 0.000 0.468 207 R N 1.564 122.083 120.500 0.033 0.000 2.537 207 R HA -0.003 4.283 4.340 -0.089 0.000 0.281 207 R C -1.374 174.942 176.300 0.025 0.000 0.988 207 R CA -0.761 55.355 56.100 0.026 0.000 1.077 207 R CB 0.494 30.807 30.300 0.022 0.000 0.932 207 R HN -0.054 nan 8.270 nan 0.000 0.409 208 P HA -0.270 nan 4.420 nan 0.000 0.237 208 P C -1.998 175.319 177.300 0.028 0.000 1.091 208 P CA 1.870 64.984 63.100 0.023 0.000 1.015 208 P CB -0.700 31.011 31.700 0.019 0.000 0.745 209 P HA 0.251 nan 4.420 nan 0.000 0.274 209 P C -0.859 176.460 177.300 0.032 0.000 1.504 209 P CA 0.532 63.648 63.100 0.026 0.000 1.011 209 P CB 0.815 32.522 31.700 0.011 0.000 1.366 210 V N 2.647 122.590 119.914 0.048 0.000 3.167 210 V HA 0.779 4.845 4.120 -0.089 0.000 0.293 210 V C -1.724 174.417 176.094 0.079 0.000 1.379 210 V CA -0.876 61.457 62.300 0.056 0.000 1.019 210 V CB 2.286 34.137 31.823 0.047 0.000 1.115 210 V HN 0.404 nan 8.190 nan 0.000 0.442 211 A N 6.104 128.980 122.820 0.093 0.000 2.331 211 A HA 0.927 5.194 4.320 -0.089 0.000 0.320 211 A C -1.024 176.610 177.584 0.084 0.000 1.138 211 A CA -0.574 51.532 52.037 0.114 0.000 0.790 211 A CB 1.129 20.237 19.000 0.180 0.000 1.206 211 A HN 0.826 nan 8.150 nan 0.000 0.470 212 I N 2.153 122.752 120.570 0.048 0.000 2.418 212 I HA 0.529 4.645 4.170 -0.089 0.000 0.287 212 I C 0.450 176.544 176.117 -0.039 0.000 1.008 212 I CA -0.417 60.889 61.300 0.009 0.000 1.104 212 I CB 1.885 39.878 38.000 -0.011 0.000 1.264 212 I HN 0.705 nan 8.210 nan 0.000 0.438 213 A N 6.422 129.206 122.820 -0.061 0.000 2.303 213 A HA 0.874 5.141 4.320 -0.089 0.000 0.317 213 A C -0.603 176.852 177.584 -0.214 0.000 1.149 213 A CA -0.448 51.475 52.037 -0.190 0.000 0.822 213 A CB 1.261 20.107 19.000 -0.256 0.000 1.131 213 A HN 0.473 nan 8.150 nan 0.000 0.493 214 V N 1.285 121.034 119.914 -0.276 0.000 2.808 214 V HA 0.676 4.743 4.120 -0.089 0.000 0.308 214 V C 0.758 176.683 176.094 -0.282 0.000 1.099 214 V CA -0.035 62.121 62.300 -0.241 0.000 0.920 214 V CB 1.932 33.637 31.823 -0.198 0.000 1.014 214 V HN 1.279 nan 8.190 nan 0.000 0.425 215 G N 3.451 112.106 108.800 -0.241 0.000 2.671 215 G HA2 0.707 4.614 3.960 -0.089 0.000 0.275 215 G HA3 0.707 4.614 3.960 -0.089 0.000 0.275 215 G C -2.891 171.905 174.900 -0.174 0.000 1.368 215 G CA -1.622 43.345 45.100 -0.223 0.000 1.044 215 G HN 0.546 nan 8.290 nan 0.000 0.543 216 P HA 0.119 nan 4.420 nan 0.000 0.270 216 P C 0.654 177.858 177.300 -0.159 0.000 1.223 216 P CA -0.072 62.948 63.100 -0.134 0.000 0.785 216 P CB 0.738 32.390 31.700 -0.080 0.000 0.923 217 E N 0.678 120.732 120.200 -0.244 0.000 2.208 217 E HA -0.201 4.096 4.350 -0.089 0.000 0.193 217 E C 0.444 176.897 176.600 -0.244 0.000 0.988 217 E CA 1.182 57.407 56.400 -0.293 0.000 0.828 217 E CB -0.468 28.988 29.700 -0.407 0.000 0.763 217 E HN 0.472 nan 8.360 nan 0.000 0.478 218 H N 0.447 119.490 119.070 -0.045 0.000 2.537 218 H HA 0.403 4.909 4.556 -0.084 0.000 0.295 218 H C -0.396 174.917 175.328 -0.026 0.000 1.054 218 H CA 0.217 56.246 56.048 -0.032 0.000 1.156 218 H CB 0.189 29.935 29.762 -0.027 0.000 1.468 218 H HN 0.364 nan 8.280 nan 0.000 0.551 219 E N -0.510 119.715 120.200 0.040 0.000 2.401 219 E HA 0.453 4.750 4.350 -0.089 0.000 0.280 219 E C -0.591 176.001 176.600 -0.013 0.000 1.039 219 E CA -0.741 55.674 56.400 0.025 0.000 0.814 219 E CB 1.815 31.532 29.700 0.029 0.000 1.275 219 E HN 0.278 nan 8.360 nan 0.000 0.448 220 G N 1.304 110.108 108.800 0.007 0.000 2.535 220 G HA2 0.510 4.416 3.960 -0.089 0.000 0.303 220 G HA3 0.510 4.416 3.960 -0.089 0.000 0.303 220 G C -0.487 174.409 174.900 -0.007 0.000 1.237 220 G CA -0.705 44.387 45.100 -0.014 0.000 0.986 220 G HN 0.393 nan 8.290 nan 0.000 0.494 221 L N 0.529 121.743 121.223 -0.016 0.000 2.371 221 L HA 0.307 4.593 4.340 -0.089 0.000 0.272 221 L C 1.130 178.087 176.870 0.145 0.000 1.124 221 L CA -0.535 54.315 54.840 0.017 0.000 0.816 221 L CB 0.833 42.886 42.059 -0.010 0.000 1.129 221 L HN 0.490 nan 8.230 nan 0.000 0.448 222 R N 1.597 122.236 120.500 0.232 0.000 2.827 222 R HA 0.061 4.348 4.340 -0.089 0.000 0.269 222 R C 1.217 177.647 176.300 0.217 0.000 1.048 222 R CA 0.211 56.443 56.100 0.221 0.000 1.173 222 R CB 0.199 30.642 30.300 0.238 0.000 1.070 222 R HN 0.826 nan 8.270 nan 0.000 0.498 223 A N 1.584 124.486 122.820 0.136 0.000 1.940 223 A HA -0.239 4.027 4.320 -0.089 0.000 0.219 223 A C 2.284 179.912 177.584 0.073 0.000 1.176 223 A CA 2.040 54.138 52.037 0.101 0.000 0.631 223 A CB -0.885 18.151 19.000 0.059 0.000 0.814 223 A HN 0.864 nan 8.150 nan 0.000 0.446 224 A N -1.115 121.720 122.820 0.025 0.000 1.903 224 A HA -0.239 4.028 4.320 -0.089 0.000 0.219 224 A C 1.972 179.450 177.584 -0.177 0.000 1.191 224 A CA 1.706 53.673 52.037 -0.117 0.000 0.638 224 A CB -1.004 17.862 19.000 -0.222 0.000 0.823 224 A HN 0.779 nan 8.150 nan 0.000 0.451 225 W N -0.254 121.061 121.300 0.025 0.000 2.418 225 W HA 0.058 4.670 4.660 -0.080 0.000 0.292 225 W C 2.056 178.589 176.519 0.024 0.000 1.213 225 W CA 0.777 58.136 57.345 0.024 0.000 1.283 225 W CB -0.358 29.112 29.460 0.016 0.000 1.119 225 W HN 0.200 nan 8.180 nan 0.000 0.542 226 L N -0.061 121.297 121.223 0.226 0.000 2.156 226 L HA -0.114 4.172 4.340 -0.089 0.000 0.208 226 L C 1.956 178.884 176.870 0.096 0.000 1.095 226 L CA 1.280 56.212 54.840 0.154 0.000 0.770 226 L CB -0.710 41.441 42.059 0.154 0.000 0.914 226 L HN 0.068 nan 8.230 nan 0.000 0.439 227 E N 0.326 120.562 120.200 0.061 0.000 2.216 227 E HA -0.067 4.229 4.350 -0.089 0.000 0.192 227 E C 2.155 178.763 176.600 0.013 0.000 0.988 227 E CA 0.833 57.249 56.400 0.027 0.000 0.834 227 E CB 0.025 29.727 29.700 0.004 0.000 0.772 227 E HN 0.444 nan 8.360 nan 0.000 0.479 228 A N 1.347 124.170 122.820 0.004 0.000 2.123 228 A HA 0.294 4.560 4.320 -0.089 0.000 0.214 228 A C 1.306 178.914 177.584 0.041 0.000 1.152 228 A CA 0.333 52.365 52.037 -0.009 0.000 0.728 228 A CB 0.050 19.003 19.000 -0.080 0.000 0.814 228 A HN 0.198 nan 8.150 nan 0.000 0.464 229 A N -0.572 122.295 122.820 0.079 0.000 2.388 229 A HA 0.441 4.707 4.320 -0.089 0.000 0.257 229 A C 0.732 178.352 177.584 0.059 0.000 1.095 229 A CA -0.228 51.862 52.037 0.089 0.000 0.791 229 A CB 0.321 19.387 19.000 0.110 0.000 1.029 229 A HN 0.292 nan 8.150 nan 0.000 0.489 230 Q N 0.122 119.954 119.800 0.054 0.000 2.331 230 Q HA 0.115 4.402 4.340 -0.089 0.000 0.203 230 Q C -0.071 175.954 176.000 0.042 0.000 0.944 230 Q CA 1.540 57.367 55.803 0.040 0.000 0.892 230 Q CB 0.373 29.132 28.738 0.035 0.000 0.983 230 Q HN 0.785 nan 8.270 nan 0.000 0.482 231 T N -0.214 114.369 114.554 0.049 0.000 2.956 231 T HA 0.462 4.759 4.350 -0.089 0.000 0.312 231 T C -1.064 173.666 174.700 0.049 0.000 1.151 231 T CA -0.796 61.332 62.100 0.046 0.000 1.024 231 T CB 2.080 70.974 68.868 0.043 0.000 1.140 231 T HN -0.143 nan 8.240 nan 0.000 0.473 232 Q N 1.186 121.013 119.800 0.045 0.000 2.337 232 Q HA 0.829 5.116 4.340 -0.089 0.000 0.266 232 Q C -1.255 174.758 176.000 0.023 0.000 1.023 232 Q CA -0.763 55.061 55.803 0.035 0.000 0.829 232 Q CB 2.680 31.446 28.738 0.047 0.000 1.306 232 Q HN 0.409 nan 8.270 nan 0.000 0.449 233 V N 1.997 121.911 119.914 0.001 0.000 3.159 233 V HA 0.655 4.721 4.120 -0.089 0.000 0.308 233 V C -1.387 174.685 176.094 -0.036 0.000 1.190 233 V CA -0.704 61.597 62.300 0.003 0.000 1.037 233 V CB 2.654 34.495 31.823 0.031 0.000 1.060 233 V HN 0.859 nan 8.190 nan 0.000 0.437 234 R N 2.874 123.361 120.500 -0.022 0.000 2.837 234 R HA 0.730 5.017 4.340 -0.089 0.000 0.271 234 R C -1.723 174.540 176.300 -0.062 0.000 0.993 234 R CA -0.835 55.226 56.100 -0.064 0.000 0.931 234 R CB 1.950 32.220 30.300 -0.051 0.000 1.206 234 R HN 0.551 nan 8.270 nan 0.000 0.474 235 I N 3.472 123.950 120.570 -0.154 0.000 2.306 235 I HA 0.288 4.404 4.170 -0.089 0.000 0.288 235 I C -1.814 174.241 176.117 -0.103 0.000 1.036 235 I CA -2.462 58.698 61.300 -0.233 0.000 1.221 235 I CB 1.684 39.446 38.000 -0.397 0.000 1.385 235 I HN 0.488 nan 8.210 nan 0.000 0.472 236 P HA 0.034 nan 4.420 nan 0.000 0.265 236 P C -0.949 176.370 177.300 0.032 0.000 1.193 236 P CA 0.016 63.137 63.100 0.035 0.000 0.765 236 P CB 0.757 32.532 31.700 0.125 0.000 0.823 237 M N 3.302 122.919 119.600 0.029 0.000 2.114 237 M HA 0.181 4.607 4.480 -0.089 0.000 0.332 237 M C 1.051 177.376 176.300 0.041 0.000 1.014 237 M CA -0.260 55.054 55.300 0.023 0.000 0.956 237 M CB 1.777 34.381 32.600 0.006 0.000 1.551 237 M HN 0.338 nan 8.290 nan 0.000 0.427 238 Q N 0.976 120.805 119.800 0.047 0.000 2.319 238 Q HA 0.254 4.540 4.340 -0.089 0.000 0.202 238 Q C 0.949 176.970 176.000 0.034 0.000 0.896 238 Q CA 0.226 56.058 55.803 0.049 0.000 0.942 238 Q CB 1.365 30.140 28.738 0.061 0.000 1.083 238 Q HN 0.984 nan 8.270 nan 0.000 0.510 239 G N -0.490 108.326 108.800 0.026 0.000 3.340 239 G HA2 0.086 3.993 3.960 -0.089 0.000 0.176 239 G HA3 0.086 3.993 3.960 -0.089 0.000 0.176 239 G C 0.522 175.432 174.900 0.016 0.000 1.103 239 G CA -0.096 45.016 45.100 0.020 0.000 0.779 239 G HN -0.112 nan 8.290 nan 0.000 0.673 240 Q N 0.125 119.933 119.800 0.012 0.000 2.163 240 Q HA 0.241 4.528 4.340 -0.089 0.000 0.198 240 Q C 1.602 177.608 176.000 0.010 0.000 0.954 240 Q CA 0.694 56.503 55.803 0.010 0.000 0.851 240 Q CB -0.587 28.156 28.738 0.008 0.000 0.928 240 Q HN 0.540 nan 8.270 nan 0.000 0.459 241 A N 3.262 126.087 122.820 0.009 0.000 2.565 241 A HA -0.045 4.222 4.320 -0.089 0.000 0.237 241 A C 0.850 178.439 177.584 0.008 0.000 1.053 241 A CA 0.654 52.696 52.037 0.008 0.000 0.755 241 A CB 0.038 19.039 19.000 0.002 0.000 0.980 241 A HN 0.403 nan 8.150 nan 0.000 0.506 242 D N 0.496 120.904 120.400 0.013 0.000 2.367 242 D HA 0.070 4.657 4.640 -0.089 0.000 0.207 242 D C 0.385 176.688 176.300 0.005 0.000 1.034 242 D CA 0.917 54.925 54.000 0.015 0.000 0.861 242 D CB 0.074 40.889 40.800 0.025 0.000 0.943 242 D HN 0.642 nan 8.370 nan 0.000 0.515 243 S N -0.793 114.906 115.700 -0.002 0.000 2.655 243 S HA 0.611 5.028 4.470 -0.089 0.000 0.266 243 S C -1.319 173.252 174.600 -0.050 0.000 1.149 243 S CA -1.025 57.156 58.200 -0.032 0.000 0.818 243 S CB 1.616 64.800 63.200 -0.028 0.000 1.130 243 S HN 0.091 nan 8.310 nan 0.000 0.476 244 L N 1.330 122.502 121.223 -0.086 0.000 2.350 244 L HA 0.579 4.866 4.340 -0.089 0.000 0.260 244 L C 0.015 176.811 176.870 -0.123 0.000 1.015 244 L CA -1.037 53.748 54.840 -0.093 0.000 0.821 244 L CB 1.733 43.731 42.059 -0.101 0.000 1.370 244 L HN 0.833 nan 8.230 nan 0.000 0.416 245 N N 0.462 119.095 118.700 -0.111 0.000 2.395 245 N HA -0.020 4.667 4.740 -0.089 0.000 0.246 245 N C 0.965 176.395 175.510 -0.133 0.000 1.246 245 N CA 0.155 53.131 53.050 -0.124 0.000 0.879 245 N CB 1.754 40.184 38.487 -0.094 0.000 1.098 245 N HN 0.552 nan 8.380 nan 0.000 0.444 246 V N 1.316 121.143 119.914 -0.145 0.000 2.490 246 V HA -0.190 3.877 4.120 -0.089 0.000 0.250 246 V C 2.311 178.332 176.094 -0.123 0.000 1.061 246 V CA 2.065 64.279 62.300 -0.143 0.000 1.064 246 V CB -1.258 30.476 31.823 -0.148 0.000 0.670 246 V HN 0.751 nan 8.190 nan 0.000 0.461 247 S N 0.355 115.992 115.700 -0.105 0.000 2.402 247 S HA -0.100 4.316 4.470 -0.089 0.000 0.229 247 S C 1.861 176.414 174.600 -0.078 0.000 1.021 247 S CA 1.476 59.624 58.200 -0.086 0.000 0.974 247 S CB -0.528 62.627 63.200 -0.075 0.000 0.800 247 S HN 0.454 nan 8.310 nan 0.000 0.484 248 V N 1.820 121.681 119.914 -0.088 0.000 2.379 248 V HA -0.082 3.985 4.120 -0.089 0.000 0.245 248 V C 2.880 178.907 176.094 -0.112 0.000 1.044 248 V CA 1.938 64.185 62.300 -0.088 0.000 1.036 248 V CB -1.088 30.683 31.823 -0.087 0.000 0.664 248 V HN 0.534 nan 8.190 nan 0.000 0.453 249 S N 0.347 115.963 115.700 -0.140 0.000 2.368 249 S HA -0.150 4.266 4.470 -0.089 0.000 0.225 249 S C 2.213 176.710 174.600 -0.173 0.000 1.030 249 S CA 1.410 59.497 58.200 -0.190 0.000 0.999 249 S CB -0.440 62.642 63.200 -0.197 0.000 0.844 249 S HN 0.639 nan 8.310 nan 0.000 0.459 250 A N 1.377 124.123 122.820 -0.124 0.000 1.933 250 A HA 0.136 4.402 4.320 -0.089 0.000 0.218 250 A C 2.306 179.870 177.584 -0.034 0.000 1.175 250 A CA 1.632 53.614 52.037 -0.092 0.000 0.628 250 A CB -0.922 18.028 19.000 -0.085 0.000 0.814 250 A HN 0.507 nan 8.150 nan 0.000 0.444 251 A N -0.139 122.679 122.820 -0.003 0.000 1.873 251 A HA 0.013 4.279 4.320 -0.089 0.000 0.215 251 A C 2.162 179.841 177.584 0.159 0.000 1.186 251 A CA 1.364 53.477 52.037 0.127 0.000 0.616 251 A CB -0.608 18.430 19.000 0.064 0.000 0.823 251 A HN 0.455 nan 8.150 nan 0.000 0.442 252 L N -0.565 120.653 121.223 -0.009 0.000 1.970 252 L HA -0.242 4.044 4.340 -0.089 0.000 0.212 252 L C 2.652 179.510 176.870 -0.020 0.000 1.071 252 L CA 1.594 56.403 54.840 -0.052 0.000 0.751 252 L CB -0.746 41.135 42.059 -0.298 0.000 0.889 252 L HN 0.381 nan 8.230 nan 0.000 0.432 253 L N -0.673 120.454 121.223 -0.160 0.000 2.042 253 L HA -0.246 4.040 4.340 -0.089 0.000 0.210 253 L C 2.501 179.400 176.870 0.048 0.000 1.076 253 L CA 1.258 56.054 54.840 -0.074 0.000 0.749 253 L CB -0.548 41.431 42.059 -0.134 0.000 0.893 253 L HN 0.265 nan 8.230 nan 0.000 0.432 254 L N -2.037 119.206 121.223 0.033 0.000 2.109 254 L HA -0.200 4.086 4.340 -0.089 0.000 0.207 254 L C 2.498 179.356 176.870 -0.021 0.000 1.086 254 L CA 1.163 56.003 54.840 -0.000 0.000 0.760 254 L CB -0.552 41.483 42.059 -0.040 0.000 0.910 254 L HN 0.175 nan 8.230 nan 0.000 0.437 255 Y N 0.335 120.660 120.300 0.042 0.000 2.373 255 Y HA -0.220 4.312 4.550 -0.031 0.000 0.293 255 Y C 2.643 178.608 175.900 0.107 0.000 1.129 255 Y CA 1.356 59.496 58.100 0.066 0.000 1.226 255 Y CB -0.005 38.496 38.460 0.068 0.000 1.000 255 Y HN 0.187 nan 8.280 nan 0.000 0.549 256 E N 0.351 120.718 120.200 0.278 0.000 2.152 256 E HA -0.125 4.171 4.350 -0.089 0.000 0.192 256 E C 2.102 178.797 176.600 0.159 0.000 0.983 256 E CA 1.171 57.731 56.400 0.268 0.000 0.818 256 E CB -0.272 29.644 29.700 0.360 0.000 0.758 256 E HN 0.302 nan 8.360 nan 0.000 0.467 257 A N 0.500 123.382 122.820 0.104 0.000 1.897 257 A HA -0.052 4.214 4.320 -0.089 0.000 0.215 257 A C 2.159 179.760 177.584 0.027 0.000 1.181 257 A CA 1.313 53.383 52.037 0.055 0.000 0.620 257 A CB -0.738 18.277 19.000 0.026 0.000 0.821 257 A HN 0.389 nan 8.150 nan 0.000 0.443 258 L N -0.183 121.035 121.223 -0.009 0.000 2.141 258 L HA -0.063 4.223 4.340 -0.089 0.000 0.209 258 L C 2.372 179.256 176.870 0.024 0.000 1.094 258 L CA 2.138 56.956 54.840 -0.036 0.000 0.763 258 L CB -0.478 41.490 42.059 -0.153 0.000 0.908 258 L HN 0.446 nan 8.230 nan 0.000 0.437 259 R N -1.026 119.518 120.500 0.074 0.000 2.092 259 R HA -0.141 4.146 4.340 -0.089 0.000 0.231 259 R C 2.235 178.572 176.300 0.062 0.000 1.119 259 R CA 1.596 57.748 56.100 0.087 0.000 0.970 259 R CB -0.147 30.230 30.300 0.129 0.000 0.864 259 R HN 0.536 nan 8.270 nan 0.000 0.440 260 Q N -0.456 119.381 119.800 0.062 0.000 2.172 260 Q HA -0.157 4.129 4.340 -0.089 0.000 0.200 260 Q C 2.068 178.088 176.000 0.033 0.000 0.964 260 Q CA 1.238 57.069 55.803 0.048 0.000 0.855 260 Q CB 0.023 28.793 28.738 0.053 0.000 0.918 260 Q HN 0.095 nan 8.270 nan 0.000 0.444 261 R N 0.920 121.437 120.500 0.028 0.000 2.092 261 R HA -0.066 4.221 4.340 -0.089 0.000 0.231 261 R C 1.535 177.845 176.300 0.017 0.000 1.119 261 R CA 1.155 57.266 56.100 0.018 0.000 0.970 261 R CB -0.272 30.034 30.300 0.009 0.000 0.864 261 R HN 0.199 nan 8.270 nan 0.000 0.440 262 L N 0.524 121.759 121.223 0.020 0.000 2.675 262 L HA 0.053 4.340 4.340 -0.089 0.000 0.238 262 L C 0.068 176.949 176.870 0.019 0.000 1.155 262 L CA -0.294 54.558 54.840 0.020 0.000 0.881 262 L CB -0.214 41.861 42.059 0.026 0.000 1.008 262 L HN 0.111 nan 8.230 nan 0.000 0.443 263 L N 0.000 121.235 121.223 0.019 0.000 2.949 263 L HA 0.000 4.287 4.340 -0.089 0.000 0.249 263 L CA 0.000 54.849 54.840 0.016 0.000 0.813 263 L CB 0.000 42.069 42.059 0.017 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502