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 1n4h_1_A DATA FIRST_RESID 1 DATA SEQUENCE TMSEIDRIAQ NIIKSHLETC QYTMEELHQL AWQTHTYEEI KAYQSKSREA DATA SEQUENCE LWQQCAIQIT HAIQYVVEFA KRITGFMELC QNDQILLLKS GCLEVVLVRM DATA SEQUENCE CRAFNPLNNT VLFEGKYGGM QMFKALGSDD LVNEAFDFAK NLCSLQLTEE DATA SEQUENCE EIALFSSAVL ISPDRAWLLE PRKVQKLQEK IYFALQHVIQ KNHLDDETLA DATA SEQUENCE KLIAKIPTIT AVCNLHGEKL QVFKQSHPDI VNTLFPPLYK ELFN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.871 68.868 0.006 0.000 0.612 2 M N 3.992 123.572 119.600 -0.033 0.000 2.267 2 M HA 0.037 4.519 4.480 0.003 0.000 0.263 2 M C 2.289 178.570 176.300 -0.031 0.000 1.063 2 M CA 2.562 57.830 55.300 -0.053 0.000 1.090 2 M CB -0.342 32.210 32.600 -0.080 0.000 1.392 2 M HN 0.661 nan 8.290 nan 0.000 0.422 3 S N -0.240 115.449 115.700 -0.018 0.000 2.359 3 S HA -0.252 4.220 4.470 0.003 0.000 0.224 3 S C 1.938 176.538 174.600 0.001 0.000 1.035 3 S CA 1.953 60.148 58.200 -0.009 0.000 1.018 3 S CB -0.434 62.763 63.200 -0.005 0.000 0.876 3 S HN 0.740 nan 8.310 nan 0.000 0.448 4 E N 0.053 120.257 120.200 0.007 0.000 2.047 4 E HA -0.106 4.246 4.350 0.003 0.000 0.191 4 E C 2.058 178.673 176.600 0.025 0.000 0.987 4 E CA 1.311 57.722 56.400 0.017 0.000 0.799 4 E CB -0.186 29.527 29.700 0.023 0.000 0.752 4 E HN 0.489 nan 8.360 nan 0.000 0.449 5 I N 2.055 122.642 120.570 0.028 0.000 2.163 5 I HA -0.258 3.914 4.170 0.003 0.000 0.243 5 I C 2.292 178.428 176.117 0.031 0.000 1.085 5 I CA 1.663 62.989 61.300 0.044 0.000 1.347 5 I CB -1.359 36.665 38.000 0.038 0.000 1.044 5 I HN 0.280 nan 8.210 nan 0.000 0.408 6 D N 0.819 121.224 120.400 0.008 0.000 2.117 6 D HA -0.172 4.470 4.640 0.003 0.000 0.197 6 D C 2.358 178.670 176.300 0.020 0.000 0.987 6 D CA 1.361 55.366 54.000 0.008 0.000 0.829 6 D CB 0.051 40.846 40.800 -0.007 0.000 0.961 6 D HN 0.207 nan 8.370 nan 0.000 0.460 7 R N -0.125 120.385 120.500 0.017 0.000 2.081 7 R HA -0.040 4.301 4.340 0.003 0.000 0.235 7 R C 2.624 178.938 176.300 0.025 0.000 1.131 7 R CA 1.136 57.247 56.100 0.019 0.000 0.960 7 R CB -0.354 29.955 30.300 0.015 0.000 0.856 7 R HN 0.319 nan 8.270 nan 0.000 0.436 8 I N 0.732 121.319 120.570 0.027 0.000 2.163 8 I HA -0.303 3.869 4.170 0.003 0.000 0.243 8 I C 2.664 178.803 176.117 0.036 0.000 1.085 8 I CA 1.361 62.678 61.300 0.028 0.000 1.347 8 I CB -0.485 37.535 38.000 0.033 0.000 1.044 8 I HN 0.223 nan 8.210 nan 0.000 0.408 9 A N 0.354 123.202 122.820 0.047 0.000 1.865 9 A HA -0.284 4.038 4.320 0.003 0.000 0.217 9 A C 2.246 179.865 177.584 0.058 0.000 1.191 9 A CA 1.788 53.860 52.037 0.059 0.000 0.623 9 A CB -0.793 18.246 19.000 0.065 0.000 0.826 9 A HN 0.482 nan 8.150 nan 0.000 0.444 10 Q N -0.570 119.259 119.800 0.048 0.000 2.096 10 Q HA -0.220 4.121 4.340 0.003 0.000 0.204 10 Q C 2.205 178.238 176.000 0.055 0.000 0.982 10 Q CA 1.534 57.367 55.803 0.049 0.000 0.850 10 Q CB -0.385 28.375 28.738 0.037 0.000 0.901 10 Q HN 0.836 nan 8.270 nan 0.000 0.422 11 N N 0.813 119.539 118.700 0.044 0.000 2.104 11 N HA -0.185 4.556 4.740 0.003 0.000 0.190 11 N C 1.804 177.346 175.510 0.054 0.000 1.024 11 N CA 1.093 54.166 53.050 0.039 0.000 0.853 11 N CB -0.029 38.469 38.487 0.019 0.000 1.008 11 N HN 0.229 nan 8.380 nan 0.000 0.424 12 I N 0.916 121.521 120.570 0.058 0.000 2.252 12 I HA -0.226 3.946 4.170 0.003 0.000 0.245 12 I C 2.251 178.499 176.117 0.219 0.000 1.102 12 I CA 0.757 62.118 61.300 0.102 0.000 1.385 12 I CB -0.171 37.879 38.000 0.083 0.000 1.064 12 I HN 0.157 nan 8.210 nan 0.000 0.414 13 I N 0.794 121.456 120.570 0.154 0.000 2.226 13 I HA -0.329 3.843 4.170 0.003 0.000 0.245 13 I C 2.671 178.900 176.117 0.186 0.000 1.100 13 I CA 1.438 62.831 61.300 0.155 0.000 1.374 13 I CB -0.399 37.657 38.000 0.094 0.000 1.057 13 I HN 0.220 nan 8.210 nan 0.000 0.413 14 K N 0.582 121.064 120.400 0.137 0.000 2.026 14 K HA -0.232 4.090 4.320 0.003 0.000 0.208 14 K C 2.360 179.047 176.600 0.146 0.000 1.048 14 K CA 1.962 58.318 56.287 0.115 0.000 0.929 14 K CB -0.156 32.391 32.500 0.078 0.000 0.713 14 K HN 0.136 nan 8.250 nan 0.000 0.439 15 S N -0.042 115.770 115.700 0.185 0.000 2.359 15 S HA -0.245 4.226 4.470 0.003 0.000 0.224 15 S C 1.976 176.785 174.600 0.348 0.000 1.035 15 S CA 1.864 60.210 58.200 0.243 0.000 1.018 15 S CB -0.523 62.796 63.200 0.198 0.000 0.876 15 S HN 0.652 nan 8.310 nan 0.000 0.448 16 H N 0.461 119.722 119.070 0.318 0.000 2.319 16 H HA -0.058 4.500 4.556 0.002 0.000 0.299 16 H C 2.036 177.355 175.328 -0.015 0.000 1.092 16 H CA 1.958 58.029 56.048 0.038 0.000 1.302 16 H CB -0.608 29.153 29.762 -0.001 0.000 1.373 16 H HN 0.374 nan 8.280 nan 0.000 0.497 17 L N 0.907 122.182 121.223 0.085 0.000 2.042 17 L HA -0.162 4.180 4.340 0.003 0.000 0.210 17 L C 1.602 178.429 176.870 -0.071 0.000 1.076 17 L CA 2.153 56.993 54.840 0.001 0.000 0.749 17 L CB -0.403 41.700 42.059 0.075 0.000 0.893 17 L HN 0.493 nan 8.230 nan 0.000 0.432 18 E N -1.870 118.322 120.200 -0.013 0.000 2.474 18 E HA 0.003 4.354 4.350 0.003 0.000 0.194 18 E C 0.948 177.542 176.600 -0.010 0.000 1.041 18 E CA 0.807 57.204 56.400 -0.006 0.000 0.874 18 E CB 0.044 29.768 29.700 0.039 0.000 0.914 18 E HN 0.640 nan 8.360 nan 0.000 0.498 19 T N -2.581 111.940 114.554 -0.055 0.000 3.231 19 T HA 0.240 4.592 4.350 0.003 0.000 0.292 19 T C 0.354 174.929 174.700 -0.208 0.000 1.001 19 T CA -0.512 61.584 62.100 -0.006 0.000 0.920 19 T CB -0.506 68.451 68.868 0.147 0.000 1.140 19 T HN -0.043 nan 8.240 nan 0.000 0.525 20 C N 2.193 121.235 119.300 -0.430 0.000 2.466 20 C HA 0.374 4.835 4.460 0.003 0.000 0.379 20 C C 2.152 176.651 174.990 -0.819 0.000 1.251 20 C CA -0.435 58.258 59.018 -0.542 0.000 2.263 20 C CB 1.084 28.518 27.740 -0.511 0.000 2.511 20 C HN 0.730 nan 8.230 nan 0.000 0.573 21 Q N 0.627 119.834 119.800 -0.988 0.000 2.170 21 Q HA -0.133 4.209 4.340 0.003 0.000 0.203 21 Q C -0.660 174.780 176.000 -0.933 0.000 0.976 21 Q CA 1.776 56.758 55.803 -1.369 0.000 0.858 21 Q CB 0.102 28.277 28.738 -0.938 0.000 0.907 21 Q HN 0.794 nan 8.270 nan 0.000 0.433 22 Y N 0.485 120.542 120.300 -0.404 0.000 2.338 22 Y HA 0.230 4.782 4.550 0.003 0.000 0.333 22 Y C 0.042 175.806 175.900 -0.226 0.000 0.968 22 Y CA -0.946 57.006 58.100 -0.247 0.000 1.123 22 Y CB 1.684 40.047 38.460 -0.162 0.000 1.165 22 Y HN -0.008 nan 8.280 nan 0.000 0.452 23 T N -0.219 114.317 114.554 -0.031 0.000 2.828 23 T HA 0.116 4.468 4.350 0.003 0.000 0.290 23 T C 1.412 176.070 174.700 -0.069 0.000 1.019 23 T CA -0.745 61.306 62.100 -0.081 0.000 1.031 23 T CB 0.739 69.561 68.868 -0.076 0.000 1.001 23 T HN 0.608 nan 8.240 nan 0.000 0.531 24 M N 0.579 120.107 119.600 -0.121 0.000 2.159 24 M HA -0.079 4.402 4.480 0.003 0.000 0.263 24 M C 2.267 178.318 176.300 -0.416 0.000 1.063 24 M CA 1.655 56.807 55.300 -0.247 0.000 1.110 24 M CB -1.172 31.279 32.600 -0.248 0.000 1.374 24 M HN 0.780 nan 8.290 nan 0.000 0.411 25 E N 0.172 120.224 120.200 -0.246 0.000 2.051 25 E HA -0.210 4.142 4.350 0.003 0.000 0.192 25 E C 1.827 178.399 176.600 -0.046 0.000 0.991 25 E CA 1.281 57.589 56.400 -0.154 0.000 0.799 25 E CB -0.302 29.364 29.700 -0.057 0.000 0.748 25 E HN 0.643 nan 8.360 nan 0.000 0.449 26 E N 0.581 120.776 120.200 -0.008 0.000 2.110 26 E HA -0.173 4.179 4.350 0.003 0.000 0.193 26 E C 2.094 178.719 176.600 0.041 0.000 0.988 26 E CA 0.580 57.016 56.400 0.060 0.000 0.804 26 E CB -0.012 29.778 29.700 0.150 0.000 0.745 26 E HN 0.069 nan 8.360 nan 0.000 0.458 27 L N 0.750 121.973 121.223 0.001 0.000 2.046 27 L HA -0.165 4.176 4.340 0.003 0.000 0.208 27 L C 2.069 179.028 176.870 0.149 0.000 1.077 27 L CA 1.836 56.686 54.840 0.016 0.000 0.747 27 L CB -1.227 40.842 42.059 0.015 0.000 0.896 27 L HN 0.274 nan 8.230 nan 0.000 0.432 28 H N -1.431 117.664 119.070 0.041 0.000 2.387 28 H HA -0.203 4.354 4.556 0.003 0.000 0.299 28 H C 2.142 177.516 175.328 0.078 0.000 1.099 28 H CA 1.142 57.225 56.048 0.058 0.000 1.315 28 H CB 0.324 30.116 29.762 0.051 0.000 1.380 28 H HN 0.379 nan 8.280 nan 0.000 0.513 29 Q N 0.364 120.276 119.800 0.187 0.000 2.230 29 Q HA 0.004 4.345 4.340 0.003 0.000 0.202 29 Q C 1.833 177.905 176.000 0.120 0.000 0.963 29 Q CA 0.619 56.498 55.803 0.127 0.000 0.866 29 Q CB 0.294 29.085 28.738 0.088 0.000 0.931 29 Q HN 0.434 nan 8.270 nan 0.000 0.452 30 L N -0.194 121.092 121.223 0.104 0.000 2.591 30 L HA 0.170 4.511 4.340 0.003 0.000 0.228 30 L C 1.860 178.801 176.870 0.118 0.000 1.133 30 L CA 0.001 54.897 54.840 0.093 0.000 0.880 30 L CB -0.308 41.759 42.059 0.013 0.000 1.033 30 L HN 0.191 nan 8.230 nan 0.000 0.450 31 A N 0.369 123.251 122.820 0.103 0.000 1.869 31 A HA -0.210 4.112 4.320 0.003 0.000 0.218 31 A C 0.658 178.020 177.584 -0.370 0.000 1.203 31 A CA 1.467 53.449 52.037 -0.093 0.000 0.638 31 A CB -0.695 18.375 19.000 0.118 0.000 0.831 31 A HN 0.535 nan 8.150 nan 0.000 0.450 32 W N 0.507 121.701 121.300 -0.178 0.000 1.714 32 W HA 0.558 5.219 4.660 0.003 0.000 0.363 32 W C -0.147 176.301 176.519 -0.118 0.000 0.724 32 W CA -0.259 56.984 57.345 -0.170 0.000 1.804 32 W CB 0.163 29.552 29.460 -0.118 0.000 1.900 32 W HN 0.193 nan 8.180 nan 0.000 0.296 33 Q N 1.779 121.565 119.800 -0.024 0.000 2.483 33 Q HA 0.208 4.549 4.340 0.003 0.000 0.245 33 Q C -0.158 175.844 176.000 0.004 0.000 0.902 33 Q CA -0.099 55.715 55.803 0.018 0.000 0.767 33 Q CB 1.956 30.722 28.738 0.047 0.000 1.341 33 Q HN 0.275 nan 8.270 nan 0.000 0.453 34 T N -1.587 112.942 114.554 -0.042 0.000 2.888 34 T HA 0.588 4.940 4.350 0.003 0.000 0.284 34 T C 0.129 174.787 174.700 -0.070 0.000 1.017 34 T CA -0.633 61.445 62.100 -0.037 0.000 1.022 34 T CB 1.178 70.013 68.868 -0.055 0.000 1.013 34 T HN 0.392 nan 8.240 nan 0.000 0.465 35 H N 1.366 120.453 119.070 0.028 0.000 2.871 35 H HA 0.355 4.912 4.556 0.003 0.000 0.355 35 H C 1.390 176.691 175.328 -0.045 0.000 1.092 35 H CA 0.696 56.766 56.048 0.037 0.000 1.420 35 H CB 0.527 30.361 29.762 0.119 0.000 1.400 35 H HN 0.920 nan 8.280 nan 0.000 0.604 36 T N -0.542 114.073 114.554 0.101 0.000 2.766 36 T HA -0.011 4.341 4.350 0.003 0.000 0.295 36 T C 1.026 175.732 174.700 0.010 0.000 1.024 36 T CA -0.413 61.704 62.100 0.027 0.000 1.018 36 T CB 0.380 69.299 68.868 0.086 0.000 1.002 36 T HN 0.543 nan 8.240 nan 0.000 0.532 37 Y N 0.480 120.820 120.300 0.066 0.000 2.224 37 Y HA -0.049 4.503 4.550 0.003 0.000 0.289 37 Y C 2.705 178.628 175.900 0.039 0.000 1.146 37 Y CA 1.562 59.692 58.100 0.050 0.000 1.182 37 Y CB -0.515 37.965 38.460 0.033 0.000 0.983 37 Y HN 0.680 nan 8.280 nan 0.000 0.524 38 E N 0.242 120.550 120.200 0.180 0.000 2.072 38 E HA -0.169 4.182 4.350 0.003 0.000 0.191 38 E C 1.898 178.518 176.600 0.034 0.000 0.985 38 E CA 1.524 57.978 56.400 0.091 0.000 0.801 38 E CB -0.220 29.519 29.700 0.065 0.000 0.750 38 E HN 0.538 nan 8.360 nan 0.000 0.452 39 E N 0.090 120.314 120.200 0.041 0.000 2.106 39 E HA -0.132 4.220 4.350 0.003 0.000 0.192 39 E C 1.834 178.409 176.600 -0.041 0.000 0.984 39 E CA 0.598 56.978 56.400 -0.034 0.000 0.806 39 E CB -0.017 29.751 29.700 0.114 0.000 0.750 39 E HN 0.192 nan 8.360 nan 0.000 0.458 40 I N 1.290 121.911 120.570 0.086 0.000 2.252 40 I HA -0.193 3.978 4.170 0.003 0.000 0.245 40 I C 2.332 178.502 176.117 0.089 0.000 1.102 40 I CA 1.244 62.620 61.300 0.126 0.000 1.385 40 I CB -0.658 37.378 38.000 0.060 0.000 1.064 40 I HN -0.011 nan 8.210 nan 0.000 0.414 41 K N 1.407 121.845 120.400 0.065 0.000 2.057 41 K HA -0.079 4.242 4.320 0.003 0.000 0.207 41 K C 2.174 178.778 176.600 0.007 0.000 1.049 41 K CA 1.521 57.836 56.287 0.047 0.000 0.931 41 K CB -0.286 32.245 32.500 0.052 0.000 0.714 41 K HN 0.244 nan 8.250 nan 0.000 0.440 42 A N -0.305 122.480 122.820 -0.057 0.000 1.908 42 A HA -0.192 4.129 4.320 0.003 0.000 0.218 42 A C 2.006 179.513 177.584 -0.127 0.000 1.181 42 A CA 1.686 53.645 52.037 -0.130 0.000 0.627 42 A CB -0.988 17.865 19.000 -0.245 0.000 0.818 42 A HN 0.413 nan 8.150 nan 0.000 0.445 43 Y N 0.226 120.487 120.300 -0.064 0.000 2.224 43 Y HA -0.201 4.350 4.550 0.003 0.000 0.289 43 Y C 2.692 178.552 175.900 -0.068 0.000 1.146 43 Y CA 1.742 59.788 58.100 -0.090 0.000 1.182 43 Y CB -0.499 37.847 38.460 -0.190 0.000 0.983 43 Y HN 0.461 nan 8.280 nan 0.000 0.524 44 Q N -1.228 118.632 119.800 0.099 0.000 2.369 44 Q HA -0.080 4.262 4.340 0.003 0.000 0.206 44 Q C 2.044 178.075 176.000 0.051 0.000 0.963 44 Q CA 1.247 57.084 55.803 0.057 0.000 0.894 44 Q CB -0.090 28.673 28.738 0.041 0.000 0.965 44 Q HN 0.314 nan 8.270 nan 0.000 0.475 45 S N 0.066 115.791 115.700 0.041 0.000 2.501 45 S HA 0.035 4.507 4.470 0.003 0.000 0.220 45 S C 0.579 175.206 174.600 0.045 0.000 0.997 45 S CA 0.145 58.366 58.200 0.035 0.000 0.919 45 S CB 0.261 63.471 63.200 0.017 0.000 0.778 45 S HN 0.160 nan 8.310 nan 0.000 0.523 46 K N 3.183 123.615 120.400 0.054 0.000 2.440 46 K HA 0.108 4.430 4.320 0.003 0.000 0.270 46 K C 0.777 177.431 176.600 0.089 0.000 0.980 46 K CA 0.127 56.457 56.287 0.071 0.000 0.953 46 K CB 0.343 32.902 32.500 0.098 0.000 0.925 46 K HN 0.411 nan 8.250 nan 0.000 0.497 47 S N 0.819 116.578 115.700 0.099 0.000 2.608 47 S HA 0.130 4.602 4.470 0.003 0.000 0.261 47 S C 1.252 175.943 174.600 0.151 0.000 1.314 47 S CA -0.423 57.847 58.200 0.116 0.000 0.992 47 S CB 1.104 64.372 63.200 0.114 0.000 0.935 47 S HN 0.662 nan 8.310 nan 0.000 0.564 48 R N 0.467 121.075 120.500 0.180 0.000 2.092 48 R HA -0.091 4.251 4.340 0.003 0.000 0.231 48 R C 1.722 178.224 176.300 0.336 0.000 1.119 48 R CA 1.742 58.004 56.100 0.270 0.000 0.970 48 R CB -0.429 30.049 30.300 0.298 0.000 0.864 48 R HN 0.809 nan 8.270 nan 0.000 0.440 49 E N 0.402 120.739 120.200 0.229 0.000 2.047 49 E HA -0.095 4.257 4.350 0.003 0.000 0.191 49 E C 1.894 178.667 176.600 0.287 0.000 0.987 49 E CA 1.416 57.989 56.400 0.289 0.000 0.799 49 E CB -0.371 29.409 29.700 0.133 0.000 0.752 49 E HN 0.446 nan 8.360 nan 0.000 0.449 50 A N 0.957 123.900 122.820 0.204 0.000 1.877 50 A HA -0.158 4.163 4.320 0.003 0.000 0.216 50 A C 2.180 179.870 177.584 0.177 0.000 1.186 50 A CA 1.429 53.571 52.037 0.175 0.000 0.620 50 A CB -0.745 18.332 19.000 0.129 0.000 0.822 50 A HN 0.256 nan 8.150 nan 0.000 0.443 51 L N -1.826 119.496 121.223 0.165 0.000 2.056 51 L HA -0.073 4.268 4.340 0.003 0.000 0.207 51 L C 2.152 179.047 176.870 0.043 0.000 1.078 51 L CA 1.672 56.583 54.840 0.117 0.000 0.749 51 L CB -0.855 41.245 42.059 0.069 0.000 0.901 51 L HN 0.586 nan 8.230 nan 0.000 0.433 52 W N 0.102 121.367 121.300 -0.059 0.000 2.338 52 W HA -0.260 4.401 4.660 0.002 0.000 0.304 52 W C 2.906 179.301 176.519 -0.206 0.000 1.212 52 W CA 2.038 59.257 57.345 -0.210 0.000 1.264 52 W CB -0.278 28.841 29.460 -0.569 0.000 1.142 52 W HN 0.294 nan 8.180 nan 0.000 0.512 53 Q N 0.009 119.968 119.800 0.266 0.000 2.124 53 Q HA -0.272 4.069 4.340 0.003 0.000 0.202 53 Q C 2.124 178.101 176.000 -0.039 0.000 0.977 53 Q CA 1.846 57.743 55.803 0.158 0.000 0.850 53 Q CB -0.249 28.678 28.738 0.315 0.000 0.901 53 Q HN 0.389 nan 8.270 nan 0.000 0.429 54 Q N -0.799 119.032 119.800 0.052 0.000 2.079 54 Q HA -0.166 4.176 4.340 0.003 0.000 0.200 54 Q C 2.346 178.397 176.000 0.085 0.000 0.974 54 Q CA 1.549 57.401 55.803 0.083 0.000 0.840 54 Q CB -0.050 28.809 28.738 0.202 0.000 0.898 54 Q HN 0.479 nan 8.270 nan 0.000 0.430 55 C N 0.171 119.505 119.300 0.055 0.000 2.429 55 C HA -0.107 4.354 4.460 0.003 0.000 0.277 55 C C 2.854 177.764 174.990 -0.133 0.000 1.262 55 C CA 0.739 59.772 59.018 0.024 0.000 1.733 55 C CB -1.122 26.472 27.740 -0.243 0.000 2.010 55 C HN 0.619 nan 8.230 nan 0.000 0.483 56 A N 0.263 122.822 122.820 -0.435 0.000 1.933 56 A HA -0.118 4.203 4.320 0.003 0.000 0.218 56 A C 2.025 179.367 177.584 -0.404 0.000 1.175 56 A CA 1.545 53.062 52.037 -0.866 0.000 0.628 56 A CB -0.552 17.314 19.000 -1.890 0.000 0.814 56 A HN 0.612 nan 8.150 nan 0.000 0.444 57 I N -0.961 119.470 120.570 -0.232 0.000 2.202 57 I HA -0.240 3.932 4.170 0.003 0.000 0.242 57 I C 2.768 178.903 176.117 0.030 0.000 1.091 57 I CA 1.692 62.945 61.300 -0.078 0.000 1.368 57 I CB -0.256 37.705 38.000 -0.065 0.000 1.058 57 I HN 0.406 nan 8.210 nan 0.000 0.410 58 Q N 1.591 121.424 119.800 0.055 0.000 2.084 58 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 58 Q C 1.981 178.089 176.000 0.180 0.000 0.978 58 Q CA 1.921 57.806 55.803 0.136 0.000 0.844 58 Q CB -0.401 28.441 28.738 0.173 0.000 0.898 58 Q HN 0.508 nan 8.270 nan 0.000 0.426 59 I N -0.261 120.402 120.570 0.156 0.000 2.226 59 I HA -0.271 3.901 4.170 0.003 0.000 0.245 59 I C 1.973 178.229 176.117 0.232 0.000 1.100 59 I CA 1.594 63.000 61.300 0.178 0.000 1.374 59 I CB -0.476 37.651 38.000 0.213 0.000 1.057 59 I HN 0.231 nan 8.210 nan 0.000 0.413 60 T N -1.013 113.701 114.554 0.266 0.000 2.746 60 T HA -0.253 4.099 4.350 0.003 0.000 0.267 60 T C 1.895 176.721 174.700 0.211 0.000 1.039 60 T CA 1.593 63.848 62.100 0.259 0.000 1.142 60 T CB -0.404 68.598 68.868 0.223 0.000 0.866 60 T HN 0.354 nan 8.240 nan 0.000 0.444 61 H N 1.748 120.865 119.070 0.078 0.000 2.319 61 H HA 0.071 4.628 4.556 0.003 0.000 0.299 61 H C 2.259 177.667 175.328 0.134 0.000 1.092 61 H CA 1.638 57.725 56.048 0.064 0.000 1.302 61 H CB -0.728 29.069 29.762 0.058 0.000 1.373 61 H HN 0.316 nan 8.280 nan 0.000 0.497 62 A N 0.402 123.299 122.820 0.129 0.000 1.969 62 A HA -0.054 4.267 4.320 0.003 0.000 0.218 62 A C 2.720 180.362 177.584 0.097 0.000 1.169 62 A CA 1.389 53.471 52.037 0.075 0.000 0.635 62 A CB -0.714 18.320 19.000 0.056 0.000 0.810 62 A HN 0.490 nan 8.150 nan 0.000 0.445 63 I N -0.602 120.031 120.570 0.105 0.000 2.315 63 I HA -0.283 3.889 4.170 0.003 0.000 0.248 63 I C 2.681 178.824 176.117 0.044 0.000 1.117 63 I CA 1.218 62.567 61.300 0.083 0.000 1.404 63 I CB -0.410 37.655 38.000 0.108 0.000 1.071 63 I HN 0.448 nan 8.210 nan 0.000 0.419 64 Q N -0.188 119.622 119.800 0.017 0.000 2.124 64 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 64 Q C 2.077 177.995 176.000 -0.136 0.000 0.977 64 Q CA 1.686 57.443 55.803 -0.077 0.000 0.850 64 Q CB -0.152 28.514 28.738 -0.120 0.000 0.901 64 Q HN 0.510 nan 8.270 nan 0.000 0.429 65 Y N -0.516 119.748 120.300 -0.061 0.000 2.373 65 Y HA -0.150 4.402 4.550 0.003 0.000 0.293 65 Y C 2.182 178.062 175.900 -0.034 0.000 1.129 65 Y CA 0.580 58.630 58.100 -0.083 0.000 1.226 65 Y CB 0.003 38.360 38.460 -0.171 0.000 1.000 65 Y HN -0.090 nan 8.280 nan 0.000 0.549 66 V N -1.425 118.559 119.914 0.118 0.000 2.515 66 V HA -0.226 3.896 4.120 0.003 0.000 0.250 66 V C 2.151 178.295 176.094 0.084 0.000 1.058 66 V CA 1.330 63.703 62.300 0.122 0.000 1.064 66 V CB -0.738 31.132 31.823 0.077 0.000 0.675 66 V HN 0.198 nan 8.190 nan 0.000 0.461 67 V N -0.144 119.778 119.914 0.013 0.000 2.343 67 V HA -0.199 3.922 4.120 0.003 0.000 0.247 67 V C 2.581 178.646 176.094 -0.049 0.000 1.051 67 V CA 1.785 64.057 62.300 -0.046 0.000 1.036 67 V CB -0.591 31.209 31.823 -0.038 0.000 0.654 67 V HN 0.562 nan 8.190 nan 0.000 0.451 68 E N -0.417 119.784 120.200 0.001 0.000 2.110 68 E HA -0.210 4.141 4.350 0.003 0.000 0.193 68 E C 2.063 178.702 176.600 0.065 0.000 0.988 68 E CA 1.254 57.667 56.400 0.021 0.000 0.804 68 E CB -0.379 29.346 29.700 0.041 0.000 0.745 68 E HN 0.606 nan 8.360 nan 0.000 0.458 69 F N 2.002 121.909 119.950 -0.071 0.000 2.095 69 F HA -0.201 4.328 4.527 0.004 0.000 0.298 69 F C 2.296 177.993 175.800 -0.171 0.000 1.104 69 F CA 1.503 59.452 58.000 -0.085 0.000 1.232 69 F CB -0.662 38.296 39.000 -0.071 0.000 0.987 69 F HN -0.036 nan 8.300 nan 0.000 0.475 70 A N 0.318 122.886 122.820 -0.420 0.000 1.902 70 A HA -0.213 4.109 4.320 0.003 0.000 0.217 70 A C 2.242 179.502 177.584 -0.541 0.000 1.181 70 A CA 1.887 53.397 52.037 -0.878 0.000 0.623 70 A CB -0.742 17.471 19.000 -1.311 0.000 0.818 70 A HN 0.490 nan 8.150 nan 0.000 0.443 71 K N -0.541 119.709 120.400 -0.250 0.000 2.209 71 K HA -0.089 4.233 4.320 0.003 0.000 0.204 71 K C 1.718 178.294 176.600 -0.040 0.000 1.048 71 K CA 1.248 57.501 56.287 -0.058 0.000 0.940 71 K CB -0.121 32.366 32.500 -0.021 0.000 0.729 71 K HN 0.397 nan 8.250 nan 0.000 0.451 72 R N 0.492 120.943 120.500 -0.081 0.000 2.317 72 R HA 0.191 4.533 4.340 0.003 0.000 0.208 72 R C 0.143 176.399 176.300 -0.073 0.000 0.914 72 R CA 0.111 56.185 56.100 -0.044 0.000 1.060 72 R CB 0.200 30.500 30.300 -0.001 0.000 1.015 72 R HN 0.119 nan 8.270 nan 0.000 0.498 73 I N 1.481 121.969 120.570 -0.136 0.000 2.291 73 I HA 0.043 4.215 4.170 0.003 0.000 0.290 73 I C 1.117 177.233 176.117 -0.002 0.000 1.050 73 I CA -0.200 61.028 61.300 -0.120 0.000 1.245 73 I CB 1.775 39.625 38.000 -0.249 0.000 1.405 73 I HN 0.061 nan 8.210 nan 0.000 0.478 74 T N 4.411 118.966 114.554 0.002 0.000 2.597 74 T HA -0.221 4.131 4.350 0.003 0.000 0.267 74 T C 1.991 176.707 174.700 0.028 0.000 1.053 74 T CA 2.004 64.115 62.100 0.018 0.000 1.165 74 T CB -0.337 68.537 68.868 0.009 0.000 0.863 74 T HN 0.870 nan 8.240 nan 0.000 0.427 75 G N 0.284 109.097 108.800 0.021 0.000 2.450 75 G HA2 -0.197 3.765 3.960 0.003 0.000 0.220 75 G HA3 -0.197 3.765 3.960 0.003 0.000 0.220 75 G C 1.357 176.271 174.900 0.024 0.000 1.130 75 G CA 0.630 45.738 45.100 0.013 0.000 0.760 75 G HN 0.493 nan 8.290 nan 0.000 0.557 76 F N 0.903 120.799 119.950 -0.091 0.000 2.113 76 F HA 0.035 4.568 4.527 0.010 0.000 0.297 76 F C 2.505 178.264 175.800 -0.068 0.000 1.103 76 F CA 1.271 59.215 58.000 -0.093 0.000 1.248 76 F CB 0.064 38.984 39.000 -0.134 0.000 0.999 76 F HN -0.013 nan 8.300 nan 0.000 0.475 77 M N 0.254 119.944 119.600 0.150 0.000 2.549 77 M HA -0.114 4.367 4.480 0.003 0.000 0.260 77 M C 1.549 177.817 176.300 -0.053 0.000 1.076 77 M CA 1.109 56.442 55.300 0.055 0.000 1.090 77 M CB -1.305 31.353 32.600 0.096 0.000 1.418 77 M HN 0.325 nan 8.290 nan 0.000 0.486 78 E N -0.097 120.061 120.200 -0.070 0.000 2.442 78 E HA 0.128 4.480 4.350 0.003 0.000 0.195 78 E C 0.261 176.791 176.600 -0.116 0.000 1.030 78 E CA -0.120 56.237 56.400 -0.072 0.000 0.869 78 E CB 0.332 30.004 29.700 -0.046 0.000 0.857 78 E HN 0.411 nan 8.360 nan 0.000 0.505 79 L N 1.539 122.640 121.223 -0.204 0.000 2.417 79 L HA 0.102 4.444 4.340 0.003 0.000 0.268 79 L C 0.862 177.612 176.870 -0.199 0.000 1.158 79 L CA -0.892 53.810 54.840 -0.230 0.000 0.819 79 L CB 0.199 42.032 42.059 -0.376 0.000 1.112 79 L HN 0.223 nan 8.230 nan 0.000 0.458 80 C N 1.032 120.247 119.300 -0.142 0.000 2.665 80 C HA 0.002 4.464 4.460 0.003 0.000 0.416 80 C C 1.670 176.585 174.990 -0.126 0.000 1.305 80 C CA -0.507 58.448 59.018 -0.106 0.000 1.903 80 C CB 0.249 27.946 27.740 -0.072 0.000 2.704 80 C HN 1.030 nan 8.230 nan 0.000 0.629 81 Q N 1.683 121.429 119.800 -0.091 0.000 2.152 81 Q HA -0.251 4.091 4.340 0.003 0.000 0.206 81 Q C 2.309 178.268 176.000 -0.069 0.000 0.985 81 Q CA 2.294 58.050 55.803 -0.078 0.000 0.863 81 Q CB -0.312 28.400 28.738 -0.044 0.000 0.904 81 Q HN 0.959 nan 8.270 nan 0.000 0.422 82 N N 0.142 118.807 118.700 -0.058 0.000 2.069 82 N HA -0.190 4.552 4.740 0.003 0.000 0.191 82 N C 0.889 176.371 175.510 -0.045 0.000 1.031 82 N CA 1.818 54.842 53.050 -0.042 0.000 0.852 82 N CB -0.123 38.347 38.487 -0.029 0.000 1.018 82 N HN 0.286 nan 8.380 nan 0.000 0.423 83 D N 0.683 121.040 120.400 -0.073 0.000 2.183 83 D HA -0.084 4.558 4.640 0.003 0.000 0.203 83 D C 2.056 178.280 176.300 -0.127 0.000 0.969 83 D CA 0.662 54.613 54.000 -0.081 0.000 0.842 83 D CB -0.248 40.491 40.800 -0.103 0.000 0.957 83 D HN 0.462 nan 8.370 nan 0.000 0.484 84 Q N 0.026 119.692 119.800 -0.223 0.000 2.061 84 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 84 Q C 2.168 178.207 176.000 0.065 0.000 0.984 84 Q CA 0.800 56.436 55.803 -0.279 0.000 0.846 84 Q CB 0.027 28.598 28.738 -0.278 0.000 0.902 84 Q HN 0.277 nan 8.270 nan 0.000 0.421 85 I N 0.754 121.339 120.570 0.025 0.000 2.163 85 I HA -0.274 3.898 4.170 0.003 0.000 0.243 85 I C 2.320 178.461 176.117 0.039 0.000 1.085 85 I CA 1.450 62.773 61.300 0.038 0.000 1.347 85 I CB -1.058 36.940 38.000 -0.002 0.000 1.044 85 I HN 0.290 nan 8.210 nan 0.000 0.408 86 L N -0.058 121.182 121.223 0.029 0.000 2.017 86 L HA -0.227 4.114 4.340 0.003 0.000 0.208 86 L C 2.667 179.581 176.870 0.074 0.000 1.073 86 L CA 1.228 56.099 54.840 0.050 0.000 0.745 86 L CB -0.545 41.556 42.059 0.070 0.000 0.894 86 L HN 0.205 nan 8.230 nan 0.000 0.432 87 L N -0.669 120.610 121.223 0.092 0.000 2.046 87 L HA -0.255 4.087 4.340 0.003 0.000 0.208 87 L C 2.533 179.484 176.870 0.135 0.000 1.077 87 L CA 1.278 56.198 54.840 0.134 0.000 0.747 87 L CB -0.464 41.729 42.059 0.223 0.000 0.896 87 L HN 0.272 nan 8.230 nan 0.000 0.432 88 L N -0.196 121.122 121.223 0.159 0.000 2.027 88 L HA -0.230 4.112 4.340 0.003 0.000 0.206 88 L C 2.755 179.639 176.870 0.025 0.000 1.074 88 L CA 1.366 56.257 54.840 0.085 0.000 0.745 88 L CB -0.445 41.669 42.059 0.091 0.000 0.898 88 L HN 0.255 nan 8.230 nan 0.000 0.433 89 K N 0.096 120.501 120.400 0.008 0.000 2.057 89 K HA -0.190 4.131 4.320 0.003 0.000 0.207 89 K C 2.238 178.832 176.600 -0.010 0.000 1.049 89 K CA 1.882 58.141 56.287 -0.046 0.000 0.931 89 K CB -0.007 32.463 32.500 -0.051 0.000 0.714 89 K HN 0.365 nan 8.250 nan 0.000 0.440 90 S N -1.350 114.373 115.700 0.039 0.000 2.446 90 S HA 0.039 4.510 4.470 0.003 0.000 0.225 90 S C 1.796 176.430 174.600 0.057 0.000 1.016 90 S CA 0.552 58.790 58.200 0.065 0.000 0.943 90 S CB 0.464 63.713 63.200 0.083 0.000 0.786 90 S HN 0.412 nan 8.310 nan 0.000 0.508 91 G N 0.525 109.353 108.800 0.047 0.000 3.192 91 G HA2 0.083 4.045 3.960 0.003 0.000 0.239 91 G HA3 0.083 4.045 3.960 0.003 0.000 0.239 91 G C 1.376 176.292 174.900 0.026 0.000 1.084 91 G CA 0.314 45.432 45.100 0.030 0.000 0.784 91 G HN 0.688 nan 8.290 nan 0.000 0.540 92 C N -0.326 118.994 119.300 0.034 0.000 2.413 92 C HA -0.037 4.424 4.460 0.003 0.000 0.276 92 C C 2.475 177.492 174.990 0.045 0.000 1.236 92 C CA 0.852 59.892 59.018 0.036 0.000 1.735 92 C CB -1.184 26.571 27.740 0.025 0.000 2.031 92 C HN 0.247 nan 8.230 nan 0.000 0.474 93 L N 1.832 123.098 121.223 0.071 0.000 2.141 93 L HA -0.022 4.320 4.340 0.003 0.000 0.209 93 L C 2.682 179.527 176.870 -0.043 0.000 1.094 93 L CA 1.814 56.663 54.840 0.015 0.000 0.763 93 L CB -0.962 41.084 42.059 -0.021 0.000 0.908 93 L HN 0.434 nan 8.230 nan 0.000 0.437 94 E N -1.237 118.939 120.200 -0.040 0.000 2.110 94 E HA -0.180 4.171 4.350 0.003 0.000 0.193 94 E C 2.158 178.718 176.600 -0.066 0.000 0.988 94 E CA 1.402 57.752 56.400 -0.084 0.000 0.804 94 E CB -0.181 29.470 29.700 -0.082 0.000 0.745 94 E HN 0.385 nan 8.360 nan 0.000 0.458 95 V N 1.080 120.974 119.914 -0.032 0.000 2.358 95 V HA -0.204 3.918 4.120 0.003 0.000 0.246 95 V C 2.367 178.453 176.094 -0.013 0.000 1.047 95 V CA 1.158 63.447 62.300 -0.018 0.000 1.035 95 V CB -0.268 31.568 31.823 0.022 0.000 0.658 95 V HN 0.118 nan 8.190 nan 0.000 0.452 96 V N -0.257 119.652 119.914 -0.008 0.000 2.392 96 V HA -0.252 3.869 4.120 0.003 0.000 0.249 96 V C 2.374 178.471 176.094 0.005 0.000 1.059 96 V CA 2.072 64.370 62.300 -0.004 0.000 1.051 96 V CB -0.540 31.286 31.823 0.004 0.000 0.658 96 V HN 0.498 nan 8.190 nan 0.000 0.455 97 L N -0.244 120.973 121.223 -0.010 0.000 2.046 97 L HA -0.104 4.238 4.340 0.003 0.000 0.208 97 L C 2.348 179.319 176.870 0.168 0.000 1.077 97 L CA 1.804 56.657 54.840 0.022 0.000 0.747 97 L CB -0.442 41.556 42.059 -0.102 0.000 0.896 97 L HN 0.124 nan 8.230 nan 0.000 0.432 98 V N -0.214 119.795 119.914 0.158 0.000 2.295 98 V HA -0.284 3.837 4.120 0.003 0.000 0.246 98 V C 2.693 178.879 176.094 0.153 0.000 1.049 98 V CA 2.057 64.515 62.300 0.264 0.000 1.024 98 V CB -0.648 31.294 31.823 0.198 0.000 0.648 98 V HN 0.441 nan 8.190 nan 0.000 0.447 99 R N -0.651 119.894 120.500 0.074 0.000 2.120 99 R HA -0.143 4.199 4.340 0.003 0.000 0.234 99 R C 2.322 178.649 176.300 0.046 0.000 1.123 99 R CA 1.687 57.812 56.100 0.041 0.000 0.975 99 R CB -0.398 29.887 30.300 -0.025 0.000 0.866 99 R HN 0.488 nan 8.270 nan 0.000 0.446 100 M N 0.303 119.932 119.600 0.048 0.000 2.267 100 M HA -0.214 4.268 4.480 0.003 0.000 0.263 100 M C 1.643 177.965 176.300 0.035 0.000 1.063 100 M CA 1.528 56.851 55.300 0.038 0.000 1.090 100 M CB -0.135 32.480 32.600 0.025 0.000 1.392 100 M HN 0.264 nan 8.290 nan 0.000 0.422 101 C N 0.351 119.662 119.300 0.018 0.000 2.419 101 C HA -0.081 4.380 4.460 0.003 0.000 0.283 101 C C 2.424 177.444 174.990 0.050 0.000 1.373 101 C CA 0.714 59.712 59.018 -0.033 0.000 1.781 101 C CB -1.520 26.148 27.740 -0.121 0.000 1.886 101 C HN 0.567 nan 8.230 nan 0.000 0.520 102 R N 1.131 121.669 120.500 0.062 0.000 2.148 102 R HA 0.038 4.380 4.340 0.003 0.000 0.223 102 R C 1.478 177.833 176.300 0.090 0.000 1.088 102 R CA 1.267 57.413 56.100 0.076 0.000 0.985 102 R CB -0.154 30.190 30.300 0.074 0.000 0.880 102 R HN 0.445 nan 8.270 nan 0.000 0.451 103 A N 0.370 123.237 122.820 0.080 0.000 2.827 103 A HA 0.258 4.580 4.320 0.003 0.000 0.300 103 A C -0.743 176.909 177.584 0.113 0.000 1.237 103 A CA -0.475 51.588 52.037 0.043 0.000 0.964 103 A CB -0.022 18.908 19.000 -0.116 0.000 1.143 103 A HN 0.199 nan 8.150 nan 0.000 0.554 104 F N 0.725 120.695 119.950 0.033 0.000 2.507 104 F HA 0.536 5.065 4.527 0.003 0.000 0.325 104 F C -0.506 175.324 175.800 0.049 0.000 1.116 104 F CA -1.036 56.967 58.000 0.005 0.000 0.930 104 F CB 1.450 40.368 39.000 -0.137 0.000 1.146 104 F HN 0.155 nan 8.300 nan 0.000 0.447 105 N N 7.643 126.079 118.700 -0.440 0.000 2.527 105 N HA 0.316 5.058 4.740 0.003 0.000 0.236 105 N C -2.106 173.115 175.510 -0.482 0.000 0.999 105 N CA -2.645 50.170 53.050 -0.392 0.000 0.935 105 N CB 1.401 39.602 38.487 -0.478 0.000 1.132 105 N HN 0.333 nan 8.380 nan 0.000 0.511 106 P HA -0.039 nan 4.420 nan 0.000 0.242 106 P C 1.103 178.386 177.300 -0.028 0.000 1.197 106 P CA 0.554 63.693 63.100 0.065 0.000 0.765 106 P CB 0.598 32.384 31.700 0.143 0.000 0.936 107 L N 0.363 121.512 121.223 -0.123 0.000 2.127 107 L HA -0.009 4.333 4.340 0.003 0.000 0.203 107 L C 1.664 178.472 176.870 -0.104 0.000 1.080 107 L CA 1.388 56.163 54.840 -0.108 0.000 0.768 107 L CB -0.582 41.388 42.059 -0.149 0.000 0.924 107 L HN 0.133 nan 8.230 nan 0.000 0.444 108 N N -2.244 116.361 118.700 -0.158 0.000 2.200 108 N HA -0.024 4.718 4.740 0.003 0.000 0.224 108 N C -0.261 175.189 175.510 -0.100 0.000 1.179 108 N CA -0.276 52.704 53.050 -0.116 0.000 0.877 108 N CB -0.303 38.101 38.487 -0.138 0.000 1.072 108 N HN -0.022 nan 8.380 nan 0.000 0.519 109 N N 0.684 119.289 118.700 -0.159 0.000 2.688 109 N HA -0.148 4.594 4.740 0.003 0.000 0.258 109 N C -1.000 174.420 175.510 -0.149 0.000 1.016 109 N CA 1.566 54.535 53.050 -0.135 0.000 0.747 109 N CB -1.594 37.036 38.487 0.238 0.000 0.895 109 N HN 0.758 nan 8.380 nan 0.000 0.543 110 T N -3.870 110.388 114.554 -0.494 0.000 2.908 110 T HA 0.734 5.085 4.350 0.003 0.000 0.290 110 T C -0.079 174.384 174.700 -0.395 0.000 1.034 110 T CA -0.847 61.141 62.100 -0.187 0.000 1.010 110 T CB 2.951 71.808 68.868 -0.018 0.000 1.068 110 T HN 0.012 nan 8.240 nan 0.000 0.481 111 V N 2.531 122.358 119.914 -0.144 0.000 2.769 111 V HA 0.648 4.770 4.120 0.003 0.000 0.312 111 V C -0.775 175.143 176.094 -0.292 0.000 1.061 111 V CA -1.345 60.850 62.300 -0.175 0.000 0.931 111 V CB 1.766 33.547 31.823 -0.071 0.000 1.010 111 V HN 1.030 nan 8.190 nan 0.000 0.433 112 L N 6.379 127.214 121.223 -0.647 0.000 2.433 112 L HA 0.450 4.791 4.340 0.003 0.000 0.275 112 L C -1.049 175.782 176.870 -0.064 0.000 1.128 112 L CA 0.708 55.124 54.840 -0.706 0.000 0.875 112 L CB 0.091 41.626 42.059 -0.874 0.000 1.171 112 L HN 0.610 nan 8.230 nan 0.000 0.463 113 F N 4.650 124.543 119.950 -0.095 0.000 2.585 113 F HA 0.355 4.883 4.527 0.002 0.000 0.319 113 F C 0.200 176.095 175.800 0.158 0.000 1.165 113 F CA -0.679 57.352 58.000 0.052 0.000 0.949 113 F CB 0.907 39.908 39.000 0.001 0.000 1.218 113 F HN 0.758 nan 8.300 nan 0.000 0.453 114 E N 4.235 124.187 120.200 -0.413 0.000 2.252 114 E HA -0.225 4.126 4.350 0.003 0.000 0.218 114 E C 1.051 177.673 176.600 0.038 0.000 1.253 114 E CA 0.898 57.163 56.400 -0.226 0.000 0.705 114 E CB -1.353 28.170 29.700 -0.295 0.000 1.172 114 E HN 1.330 nan 8.360 nan 0.000 0.369 115 G N -0.352 108.474 108.800 0.043 0.000 2.253 115 G HA2 -0.358 3.603 3.960 0.003 0.000 0.251 115 G HA3 -0.358 3.603 3.960 0.003 0.000 0.251 115 G C 0.258 175.099 174.900 -0.099 0.000 0.998 115 G CA 0.936 46.049 45.100 0.021 0.000 0.621 115 G HN 0.333 nan 8.290 nan 0.000 0.524 116 K N -1.169 119.109 120.400 -0.203 0.000 2.509 116 K HA 0.602 4.924 4.320 0.003 0.000 0.266 116 K C -1.222 175.228 176.600 -0.250 0.000 0.987 116 K CA -1.067 55.009 56.287 -0.351 0.000 0.868 116 K CB 1.415 33.432 32.500 -0.806 0.000 1.421 116 K HN 0.017 nan 8.250 nan 0.000 0.444 117 Y N 0.149 120.327 120.300 -0.203 0.000 2.319 117 Y HA 0.478 5.030 4.550 0.003 0.000 0.328 117 Y C 0.831 176.763 175.900 0.054 0.000 1.133 117 Y CA 0.246 58.300 58.100 -0.076 0.000 1.265 117 Y CB 1.622 39.984 38.460 -0.163 0.000 1.218 117 Y HN 0.666 nan 8.280 nan 0.000 0.508 118 G N 0.791 109.717 108.800 0.210 0.000 2.667 118 G HA2 0.521 4.483 3.960 0.003 0.000 0.298 118 G HA3 0.521 4.483 3.960 0.003 0.000 0.298 118 G C -0.369 174.602 174.900 0.118 0.000 1.377 118 G CA -0.554 44.637 45.100 0.151 0.000 0.964 118 G HN 0.894 nan 8.290 nan 0.000 0.493 119 G N 0.233 109.077 108.800 0.074 0.000 2.611 119 G HA2 0.460 4.422 3.960 0.003 0.000 0.273 119 G HA3 0.460 4.422 3.960 0.003 0.000 0.273 119 G C 1.313 176.271 174.900 0.097 0.000 1.305 119 G CA 0.180 45.372 45.100 0.153 0.000 1.010 119 G HN 0.960 nan 8.290 nan 0.000 0.509 120 M N -0.301 119.240 119.600 -0.099 0.000 2.460 120 M HA -0.052 4.429 4.480 0.003 0.000 0.263 120 M C 1.984 178.192 176.300 -0.154 0.000 1.071 120 M CA 1.795 56.871 55.300 -0.374 0.000 1.096 120 M CB -0.554 31.538 32.600 -0.847 0.000 1.408 120 M HN 0.560 nan 8.290 nan 0.000 0.463 121 Q N 0.859 120.582 119.800 -0.129 0.000 2.500 121 Q HA -0.115 4.227 4.340 0.003 0.000 0.213 121 Q C 1.889 177.793 176.000 -0.160 0.000 0.974 121 Q CA 1.546 57.288 55.803 -0.102 0.000 0.918 121 Q CB -0.854 27.852 28.738 -0.054 0.000 0.980 121 Q HN 0.826 nan 8.270 nan 0.000 0.505 122 M N -0.195 119.216 119.600 -0.315 0.000 2.394 122 M HA 0.014 4.495 4.480 0.003 0.000 0.264 122 M C 0.121 175.958 176.300 -0.772 0.000 1.073 122 M CA 1.093 56.036 55.300 -0.595 0.000 1.111 122 M CB 0.205 32.256 32.600 -0.914 0.000 1.401 122 M HN 0.111 nan 8.290 nan 0.000 0.448 123 F N -0.317 119.447 119.950 -0.310 0.000 2.639 123 F HA 0.254 4.783 4.527 0.003 0.000 0.300 123 F C 1.591 177.266 175.800 -0.209 0.000 1.109 123 F CA -0.210 57.594 58.000 -0.326 0.000 1.335 123 F CB -0.364 38.404 39.000 -0.386 0.000 1.014 123 F HN 0.023 nan 8.300 nan 0.000 0.537 124 K N 2.034 122.414 120.400 -0.032 0.000 2.044 124 K HA -0.179 4.143 4.320 0.003 0.000 0.210 124 K C 2.133 178.748 176.600 0.025 0.000 1.049 124 K CA 1.695 57.980 56.287 -0.005 0.000 0.927 124 K CB -0.618 31.878 32.500 -0.007 0.000 0.713 124 K HN 0.203 nan 8.250 nan 0.000 0.443 125 A N 0.235 123.074 122.820 0.031 0.000 2.178 125 A HA -0.070 4.252 4.320 0.003 0.000 0.218 125 A C 1.994 179.639 177.584 0.101 0.000 1.157 125 A CA 1.183 53.263 52.037 0.071 0.000 0.689 125 A CB -0.631 18.417 19.000 0.079 0.000 0.787 125 A HN 0.343 nan 8.150 nan 0.000 0.465 126 L N -1.434 119.814 121.223 0.042 0.000 2.240 126 L HA 0.061 4.402 4.340 0.003 0.000 0.211 126 L C 1.862 178.862 176.870 0.216 0.000 1.106 126 L CA 0.657 55.525 54.840 0.045 0.000 0.793 126 L CB -0.527 41.388 42.059 -0.240 0.000 0.927 126 L HN 0.570 nan 8.230 nan 0.000 0.446 127 G N 0.050 108.928 108.800 0.131 0.000 2.198 127 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 127 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 127 G C 0.338 175.315 174.900 0.129 0.000 1.025 127 G CA 0.496 45.678 45.100 0.136 0.000 0.769 127 G HN 0.364 nan 8.290 nan 0.000 0.507 128 S N -0.086 115.663 115.700 0.082 0.000 2.474 128 S HA 0.293 4.765 4.470 0.003 0.000 0.224 128 S C 0.770 175.359 174.600 -0.017 0.000 1.209 128 S CA -0.214 58.021 58.200 0.058 0.000 1.212 128 S CB 0.742 63.995 63.200 0.088 0.000 1.137 128 S HN 0.238 nan 8.310 nan 0.000 0.446 129 D N 2.821 123.211 120.400 -0.017 0.000 2.221 129 D HA -0.152 4.489 4.640 0.003 0.000 0.204 129 D C 1.843 178.110 176.300 -0.055 0.000 0.982 129 D CA 1.270 55.236 54.000 -0.055 0.000 0.857 129 D CB -0.007 40.769 40.800 -0.040 0.000 0.934 129 D HN 0.599 nan 8.370 nan 0.000 0.475 130 D N 0.666 121.053 120.400 -0.021 0.000 2.117 130 D HA -0.158 4.483 4.640 0.003 0.000 0.197 130 D C 2.234 178.523 176.300 -0.018 0.000 0.987 130 D CA 0.412 54.405 54.000 -0.011 0.000 0.829 130 D CB -0.750 40.055 40.800 0.009 0.000 0.961 130 D HN 0.229 nan 8.370 nan 0.000 0.460 131 L N 1.087 122.295 121.223 -0.025 0.000 2.005 131 L HA -0.117 4.225 4.340 0.003 0.000 0.207 131 L C 2.429 179.256 176.870 -0.071 0.000 1.072 131 L CA 1.374 56.193 54.840 -0.035 0.000 0.744 131 L CB -0.696 41.342 42.059 -0.036 0.000 0.895 131 L HN -0.063 nan 8.230 nan 0.000 0.433 132 V N 0.566 120.395 119.914 -0.141 0.000 2.255 132 V HA -0.357 3.764 4.120 0.003 0.000 0.247 132 V C 2.340 178.365 176.094 -0.116 0.000 1.051 132 V CA 2.423 64.599 62.300 -0.206 0.000 1.018 132 V CB -1.133 30.485 31.823 -0.341 0.000 0.641 132 V HN 0.581 nan 8.190 nan 0.000 0.445 133 N N -0.491 118.135 118.700 -0.123 0.000 2.104 133 N HA -0.220 4.521 4.740 0.003 0.000 0.190 133 N C 1.914 177.460 175.510 0.061 0.000 1.024 133 N CA 1.450 54.470 53.050 -0.050 0.000 0.853 133 N CB -0.119 38.342 38.487 -0.042 0.000 1.008 133 N HN 0.598 nan 8.380 nan 0.000 0.424 134 E N 0.455 120.680 120.200 0.043 0.000 2.072 134 E HA -0.130 4.221 4.350 0.003 0.000 0.191 134 E C 2.085 178.750 176.600 0.109 0.000 0.985 134 E CA 0.796 57.234 56.400 0.064 0.000 0.801 134 E CB -0.030 29.688 29.700 0.030 0.000 0.750 134 E HN 0.382 nan 8.360 nan 0.000 0.452 135 A N 0.790 123.679 122.820 0.114 0.000 1.877 135 A HA -0.177 4.145 4.320 0.003 0.000 0.216 135 A C 1.864 179.552 177.584 0.174 0.000 1.186 135 A CA 1.178 53.296 52.037 0.135 0.000 0.620 135 A CB -0.691 18.365 19.000 0.094 0.000 0.822 135 A HN 0.160 nan 8.150 nan 0.000 0.443 136 F N 0.840 120.767 119.950 -0.038 0.000 2.134 136 F HA -0.127 4.402 4.527 0.002 0.000 0.299 136 F C 2.068 177.782 175.800 -0.144 0.000 1.097 136 F CA 1.519 59.487 58.000 -0.055 0.000 1.264 136 F CB -0.565 38.518 39.000 0.138 0.000 1.001 136 F HN 0.227 nan 8.300 nan 0.000 0.479 137 D N -0.555 119.937 120.400 0.154 0.000 2.144 137 D HA -0.212 4.430 4.640 0.003 0.000 0.199 137 D C 2.105 178.395 176.300 -0.016 0.000 0.984 137 D CA 1.069 55.109 54.000 0.067 0.000 0.834 137 D CB -0.766 40.085 40.800 0.086 0.000 0.955 137 D HN 0.251 nan 8.370 nan 0.000 0.465 138 F N 1.821 121.707 119.950 -0.107 0.000 2.075 138 F HA -0.112 4.417 4.527 0.004 0.000 0.297 138 F C 2.209 177.870 175.800 -0.232 0.000 1.113 138 F CA 1.655 59.578 58.000 -0.128 0.000 1.218 138 F CB -0.559 38.383 39.000 -0.096 0.000 0.984 138 F HN -0.051 nan 8.300 nan 0.000 0.472 139 A N 0.586 123.007 122.820 -0.663 0.000 1.892 139 A HA -0.291 4.031 4.320 0.003 0.000 0.218 139 A C 2.366 179.395 177.584 -0.924 0.000 1.188 139 A CA 2.174 53.613 52.037 -0.997 0.000 0.631 139 A CB -1.062 17.116 19.000 -1.369 0.000 0.822 139 A HN 0.541 nan 8.150 nan 0.000 0.447 140 K N -0.541 119.394 120.400 -0.775 0.000 2.063 140 K HA -0.197 4.125 4.320 0.003 0.000 0.208 140 K C 1.673 178.136 176.600 -0.229 0.000 1.048 140 K CA 1.685 57.798 56.287 -0.289 0.000 0.928 140 K CB -0.217 32.268 32.500 -0.026 0.000 0.713 140 K HN 0.473 nan 8.250 nan 0.000 0.442 141 N N 0.954 119.488 118.700 -0.277 0.000 2.216 141 N HA -0.149 4.593 4.740 0.003 0.000 0.183 141 N C 1.753 177.082 175.510 -0.300 0.000 1.017 141 N CA 0.786 53.702 53.050 -0.224 0.000 0.861 141 N CB -0.215 38.178 38.487 -0.157 0.000 0.986 141 N HN 0.162 nan 8.380 nan 0.000 0.428 142 L N 0.899 121.815 121.223 -0.512 0.000 2.093 142 L HA -0.027 4.315 4.340 0.003 0.000 0.208 142 L C 2.129 178.821 176.870 -0.296 0.000 1.085 142 L CA 1.302 55.858 54.840 -0.473 0.000 0.755 142 L CB -0.594 41.030 42.059 -0.724 0.000 0.904 142 L HN 0.094 nan 8.230 nan 0.000 0.435 143 C N -0.463 118.680 119.300 -0.263 0.000 2.419 143 C HA -0.131 4.330 4.460 0.003 0.000 0.281 143 C C 3.128 178.063 174.990 -0.091 0.000 1.336 143 C CA 1.039 59.983 59.018 -0.124 0.000 1.770 143 C CB -1.406 26.314 27.740 -0.033 0.000 1.929 143 C HN 0.804 nan 8.230 nan 0.000 0.509 144 S N 0.658 116.292 115.700 -0.110 0.000 2.442 144 S HA -0.047 4.425 4.470 0.003 0.000 0.236 144 S C 1.472 176.015 174.600 -0.096 0.000 1.007 144 S CA 1.201 59.351 58.200 -0.082 0.000 0.965 144 S CB -0.632 62.520 63.200 -0.081 0.000 0.773 144 S HN 0.684 nan 8.310 nan 0.000 0.504 145 L N 0.125 121.262 121.223 -0.143 0.000 2.492 145 L HA 0.120 4.462 4.340 0.003 0.000 0.223 145 L C 0.505 177.285 176.870 -0.149 0.000 1.132 145 L CA 0.094 54.815 54.840 -0.198 0.000 0.850 145 L CB -0.599 41.291 42.059 -0.281 0.000 0.966 145 L HN 0.256 nan 8.230 nan 0.000 0.454 146 Q N 0.850 120.619 119.800 -0.052 0.000 2.453 146 Q HA -0.180 4.162 4.340 0.003 0.000 0.330 146 Q C -0.370 175.727 176.000 0.162 0.000 1.417 146 Q CA 0.843 56.676 55.803 0.049 0.000 0.902 146 Q CB -2.085 26.707 28.738 0.090 0.000 1.154 146 Q HN 0.472 nan 8.270 nan 0.000 0.395 147 L N 0.468 121.731 121.223 0.067 0.000 2.439 147 L HA 0.237 4.579 4.340 0.003 0.000 0.269 147 L C 1.579 178.514 176.870 0.108 0.000 1.179 147 L CA 0.185 55.099 54.840 0.124 0.000 0.828 147 L CB 0.505 42.573 42.059 0.014 0.000 1.106 147 L HN 0.319 nan 8.230 nan 0.000 0.467 148 T N -2.277 112.340 114.554 0.106 0.000 2.788 148 T HA 0.134 4.486 4.350 0.003 0.000 0.280 148 T C 0.940 175.654 174.700 0.023 0.000 0.984 148 T CA -0.787 61.343 62.100 0.050 0.000 0.972 148 T CB 1.257 70.136 68.868 0.019 0.000 1.039 148 T HN 0.517 nan 8.240 nan 0.000 0.530 149 E N 0.445 120.653 120.200 0.013 0.000 2.153 149 E HA -0.126 4.225 4.350 0.003 0.000 0.194 149 E C 2.033 178.543 176.600 -0.150 0.000 0.988 149 E CA 1.244 57.620 56.400 -0.040 0.000 0.811 149 E CB -0.087 29.643 29.700 0.049 0.000 0.746 149 E HN 0.772 nan 8.360 nan 0.000 0.466 150 E N 0.549 120.717 120.200 -0.052 0.000 2.106 150 E HA -0.162 4.190 4.350 0.003 0.000 0.192 150 E C 1.971 178.561 176.600 -0.016 0.000 0.984 150 E CA 0.806 57.184 56.400 -0.035 0.000 0.806 150 E CB -0.027 29.683 29.700 0.017 0.000 0.750 150 E HN 0.345 nan 8.360 nan 0.000 0.458 151 E N 0.601 120.813 120.200 0.021 0.000 2.107 151 E HA -0.127 4.225 4.350 0.003 0.000 0.191 151 E C 2.104 178.753 176.600 0.082 0.000 0.982 151 E CA 0.648 57.094 56.400 0.076 0.000 0.809 151 E CB -0.015 29.752 29.700 0.112 0.000 0.756 151 E HN 0.249 nan 8.360 nan 0.000 0.459 152 I N 1.227 121.798 120.570 0.001 0.000 2.252 152 I HA -0.251 3.921 4.170 0.003 0.000 0.245 152 I C 2.520 178.592 176.117 -0.075 0.000 1.102 152 I CA 0.812 62.118 61.300 0.010 0.000 1.385 152 I CB -0.245 37.725 38.000 -0.049 0.000 1.064 152 I HN 0.084 nan 8.210 nan 0.000 0.414 153 A N 1.103 123.733 122.820 -0.317 0.000 1.865 153 A HA -0.184 4.138 4.320 0.003 0.000 0.217 153 A C 2.284 179.924 177.584 0.093 0.000 1.191 153 A CA 1.553 53.438 52.037 -0.253 0.000 0.623 153 A CB -0.945 17.891 19.000 -0.274 0.000 0.826 153 A HN 0.365 nan 8.150 nan 0.000 0.444 154 L N -2.240 119.041 121.223 0.096 0.000 2.046 154 L HA -0.143 4.198 4.340 0.003 0.000 0.208 154 L C 2.531 179.502 176.870 0.168 0.000 1.077 154 L CA 1.601 56.524 54.840 0.138 0.000 0.747 154 L CB -0.597 41.545 42.059 0.139 0.000 0.896 154 L HN 0.483 nan 8.230 nan 0.000 0.432 155 F N 1.310 121.296 119.950 0.060 0.000 2.102 155 F HA -0.242 4.288 4.527 0.004 0.000 0.298 155 F C 2.882 178.729 175.800 0.079 0.000 1.105 155 F CA 1.430 59.479 58.000 0.082 0.000 1.239 155 F CB -0.505 38.553 39.000 0.097 0.000 0.991 155 F HN 0.138 nan 8.300 nan 0.000 0.474 156 S N -0.380 115.319 115.700 -0.002 0.000 2.400 156 S HA -0.222 4.250 4.470 0.003 0.000 0.232 156 S C 2.258 176.876 174.600 0.030 0.000 1.025 156 S CA 1.406 59.562 58.200 -0.074 0.000 0.993 156 S CB -1.387 61.812 63.200 -0.001 0.000 0.808 156 S HN 0.562 nan 8.310 nan 0.000 0.478 157 S N 2.335 118.127 115.700 0.152 0.000 2.406 157 S HA 0.194 4.666 4.470 0.003 0.000 0.228 157 S C 2.064 176.609 174.600 -0.092 0.000 1.020 157 S CA 0.694 58.952 58.200 0.096 0.000 0.965 157 S CB -0.840 62.403 63.200 0.071 0.000 0.798 157 S HN 0.805 nan 8.310 nan 0.000 0.488 158 A N 1.314 124.012 122.820 -0.205 0.000 1.968 158 A HA 0.160 4.481 4.320 0.003 0.000 0.217 158 A C 2.358 179.770 177.584 -0.288 0.000 1.169 158 A CA 1.338 53.152 52.037 -0.373 0.000 0.638 158 A CB -0.962 17.644 19.000 -0.657 0.000 0.812 158 A HN 0.448 nan 8.150 nan 0.000 0.446 159 V N -0.278 119.431 119.914 -0.340 0.000 2.343 159 V HA -0.216 3.906 4.120 0.003 0.000 0.247 159 V C 2.479 178.500 176.094 -0.123 0.000 1.051 159 V CA 1.963 64.098 62.300 -0.274 0.000 1.036 159 V CB -0.643 30.950 31.823 -0.383 0.000 0.654 159 V HN 0.613 nan 8.190 nan 0.000 0.451 160 L N -0.099 121.077 121.223 -0.079 0.000 2.044 160 L HA 0.046 4.388 4.340 0.003 0.000 0.205 160 L C 1.361 178.247 176.870 0.027 0.000 1.075 160 L CA 1.816 56.652 54.840 -0.006 0.000 0.747 160 L CB -0.259 41.805 42.059 0.007 0.000 0.903 160 L HN 0.158 nan 8.230 nan 0.000 0.435 161 I N 1.071 121.638 120.570 -0.006 0.000 2.212 161 I HA 0.128 4.300 4.170 0.003 0.000 0.285 161 I C 0.413 176.509 176.117 -0.034 0.000 1.116 161 I CA 0.305 61.611 61.300 0.010 0.000 1.644 161 I CB -1.654 36.335 38.000 -0.018 0.000 1.485 161 I HN 0.183 nan 8.210 nan 0.000 0.728 162 S N 6.560 122.255 115.700 -0.009 0.000 2.422 162 S HA 0.440 4.911 4.470 0.003 0.000 0.308 162 S C -1.246 173.354 174.600 0.000 0.000 1.097 162 S CA -1.276 56.920 58.200 -0.008 0.000 1.099 162 S CB 1.263 64.462 63.200 -0.001 0.000 0.976 162 S HN 0.301 nan 8.310 nan 0.000 0.471 163 P HA 0.090 nan 4.420 nan 0.000 0.242 163 P C 0.032 177.328 177.300 -0.006 0.000 1.197 163 P CA 0.437 63.534 63.100 -0.006 0.000 0.765 163 P CB 0.181 31.876 31.700 -0.007 0.000 0.936 164 D N -0.565 119.835 120.400 -0.001 0.000 2.360 164 D HA 0.036 4.678 4.640 0.003 0.000 0.210 164 D C 0.663 176.953 176.300 -0.017 0.000 1.047 164 D CA 0.139 54.132 54.000 -0.011 0.000 0.854 164 D CB 0.181 40.980 40.800 -0.003 0.000 0.936 164 D HN 0.061 nan 8.370 nan 0.000 0.514 165 R N 1.449 121.950 120.500 0.001 0.000 2.585 165 R HA 0.273 4.615 4.340 0.003 0.000 0.275 165 R C 0.325 176.621 176.300 -0.006 0.000 1.018 165 R CA -0.180 55.932 56.100 0.019 0.000 1.072 165 R CB -0.020 30.311 30.300 0.052 0.000 0.953 165 R HN -0.048 nan 8.270 nan 0.000 0.419 166 A N 2.091 124.884 122.820 -0.044 0.000 2.386 166 A HA 0.292 4.614 4.320 0.003 0.000 0.248 166 A C -0.101 177.440 177.584 -0.071 0.000 1.082 166 A CA -0.029 51.861 52.037 -0.245 0.000 0.789 166 A CB -0.202 18.484 19.000 -0.523 0.000 1.025 166 A HN 0.912 nan 8.150 nan 0.000 0.490 167 W N -1.167 120.128 121.300 -0.007 0.000 1.619 167 W HA -0.201 4.452 4.660 -0.011 0.000 0.250 167 W C 0.106 176.614 176.519 -0.017 0.000 1.014 167 W CA -0.004 57.335 57.345 -0.011 0.000 0.427 167 W CB -2.204 27.251 29.460 -0.010 0.000 2.027 167 W HN 0.517 nan 8.180 nan 0.000 1.216 168 L N 1.790 123.094 121.223 0.135 0.000 2.490 168 L HA -0.022 4.320 4.340 0.003 0.000 0.274 168 L C 1.783 178.684 176.870 0.052 0.000 1.201 168 L CA 0.079 54.962 54.840 0.073 0.000 0.869 168 L CB 0.170 42.244 42.059 0.026 0.000 1.123 168 L HN 0.067 nan 8.230 nan 0.000 0.484 169 L N 2.180 123.424 121.223 0.036 0.000 2.209 169 L HA 0.024 4.366 4.340 0.003 0.000 0.207 169 L C 0.626 177.496 176.870 0.001 0.000 1.094 169 L CA 0.970 55.824 54.840 0.023 0.000 0.790 169 L CB 0.008 42.076 42.059 0.015 0.000 0.932 169 L HN 0.655 nan 8.230 nan 0.000 0.447 170 E N -0.029 120.163 120.200 -0.012 0.000 3.568 170 E HA 0.120 4.472 4.350 0.003 0.000 0.213 170 E C -1.761 174.823 176.600 -0.025 0.000 1.197 170 E CA -1.297 55.090 56.400 -0.021 0.000 1.126 170 E CB 0.960 30.640 29.700 -0.032 0.000 1.285 170 E HN 0.103 nan 8.360 nan 0.000 0.418 171 P HA -0.206 nan 4.420 nan 0.000 0.215 171 P C 1.325 178.612 177.300 -0.020 0.000 1.153 171 P CA 0.827 63.915 63.100 -0.019 0.000 0.853 171 P CB 0.381 32.070 31.700 -0.018 0.000 0.788 172 R N 0.585 121.075 120.500 -0.018 0.000 2.117 172 R HA -0.112 4.230 4.340 0.003 0.000 0.243 172 R C 2.309 178.598 176.300 -0.018 0.000 1.143 172 R CA 1.423 57.515 56.100 -0.015 0.000 0.968 172 R CB -0.491 29.802 30.300 -0.011 0.000 0.863 172 R HN 0.329 nan 8.270 nan 0.000 0.444 173 K N -0.185 120.200 120.400 -0.025 0.000 2.097 173 K HA -0.059 4.262 4.320 0.003 0.000 0.205 173 K C 2.080 178.657 176.600 -0.039 0.000 1.050 173 K CA 1.114 57.382 56.287 -0.032 0.000 0.938 173 K CB -0.014 32.460 32.500 -0.044 0.000 0.718 173 K HN -0.016 nan 8.250 nan 0.000 0.442 174 V N 1.572 121.460 119.914 -0.042 0.000 2.358 174 V HA -0.259 3.863 4.120 0.003 0.000 0.246 174 V C 2.511 178.585 176.094 -0.033 0.000 1.047 174 V CA 1.745 64.019 62.300 -0.043 0.000 1.035 174 V CB -0.467 31.333 31.823 -0.039 0.000 0.658 174 V HN 0.399 nan 8.190 nan 0.000 0.452 175 Q N 0.332 120.118 119.800 -0.024 0.000 2.096 175 Q HA -0.273 4.068 4.340 0.003 0.000 0.204 175 Q C 2.263 178.250 176.000 -0.020 0.000 0.982 175 Q CA 1.978 57.771 55.803 -0.017 0.000 0.850 175 Q CB -0.105 28.627 28.738 -0.010 0.000 0.901 175 Q HN 0.604 nan 8.270 nan 0.000 0.422 176 K N -0.017 120.374 120.400 -0.016 0.000 2.057 176 K HA -0.166 4.156 4.320 0.003 0.000 0.207 176 K C 2.109 178.703 176.600 -0.010 0.000 1.049 176 K CA 1.244 57.527 56.287 -0.006 0.000 0.931 176 K CB -0.195 32.305 32.500 0.000 0.000 0.714 176 K HN 0.195 nan 8.250 nan 0.000 0.440 177 L N 1.570 122.780 121.223 -0.022 0.000 2.072 177 L HA -0.143 4.199 4.340 0.003 0.000 0.205 177 L C 2.322 179.161 176.870 -0.052 0.000 1.079 177 L CA 1.680 56.505 54.840 -0.025 0.000 0.752 177 L CB -0.524 41.518 42.059 -0.028 0.000 0.906 177 L HN 0.177 nan 8.230 nan 0.000 0.436 178 Q N -0.552 119.202 119.800 -0.078 0.000 2.170 178 Q HA -0.223 4.119 4.340 0.003 0.000 0.203 178 Q C 1.940 177.850 176.000 -0.150 0.000 0.976 178 Q CA 1.830 57.537 55.803 -0.160 0.000 0.858 178 Q CB 0.015 28.665 28.738 -0.147 0.000 0.907 178 Q HN 0.672 nan 8.270 nan 0.000 0.433 179 E N 0.143 120.296 120.200 -0.078 0.000 2.106 179 E HA -0.172 4.180 4.350 0.003 0.000 0.192 179 E C 1.936 178.460 176.600 -0.127 0.000 0.984 179 E CA 0.939 57.253 56.400 -0.144 0.000 0.806 179 E CB 0.090 29.690 29.700 -0.168 0.000 0.750 179 E HN 0.271 nan 8.360 nan 0.000 0.458 180 K N 0.571 120.978 120.400 0.011 0.000 2.097 180 K HA -0.073 4.248 4.320 0.003 0.000 0.205 180 K C 2.116 178.792 176.600 0.127 0.000 1.050 180 K CA 0.870 57.236 56.287 0.132 0.000 0.938 180 K CB -0.019 32.539 32.500 0.097 0.000 0.718 180 K HN 0.106 nan 8.250 nan 0.000 0.442 181 I N -0.132 120.450 120.570 0.021 0.000 2.202 181 I HA -0.289 3.883 4.170 0.003 0.000 0.242 181 I C 1.960 178.125 176.117 0.080 0.000 1.091 181 I CA 1.465 62.766 61.300 0.001 0.000 1.368 181 I CB -0.289 37.631 38.000 -0.133 0.000 1.058 181 I HN 0.186 nan 8.210 nan 0.000 0.410 182 Y N -0.158 120.168 120.300 0.043 0.000 2.224 182 Y HA -0.242 4.309 4.550 0.002 0.000 0.289 182 Y C 2.449 178.442 175.900 0.155 0.000 1.146 182 Y CA 1.090 59.218 58.100 0.046 0.000 1.182 182 Y CB -0.168 38.246 38.460 -0.077 0.000 0.983 182 Y HN 0.046 nan 8.280 nan 0.000 0.524 183 F N -1.015 119.094 119.950 0.265 0.000 2.186 183 F HA -0.246 4.283 4.527 0.003 0.000 0.299 183 F C 2.481 178.462 175.800 0.302 0.000 1.090 183 F CA 0.254 58.395 58.000 0.235 0.000 1.307 183 F CB -0.170 38.947 39.000 0.196 0.000 1.019 183 F HN 0.054 nan 8.300 nan 0.000 0.489 184 A N 0.055 123.124 122.820 0.415 0.000 1.873 184 A HA -0.194 4.127 4.320 0.003 0.000 0.215 184 A C 1.943 179.697 177.584 0.283 0.000 1.186 184 A CA 1.284 53.498 52.037 0.295 0.000 0.616 184 A CB -0.959 18.151 19.000 0.183 0.000 0.823 184 A HN 0.348 nan 8.150 nan 0.000 0.442 185 L N -0.056 121.327 121.223 0.266 0.000 2.083 185 L HA -0.188 4.153 4.340 0.003 0.000 0.209 185 L C 2.453 179.448 176.870 0.209 0.000 1.083 185 L CA 2.595 57.576 54.840 0.235 0.000 0.752 185 L CB -0.716 41.512 42.059 0.282 0.000 0.899 185 L HN 0.609 nan 8.230 nan 0.000 0.433 186 Q N -1.624 118.306 119.800 0.217 0.000 2.124 186 Q HA -0.233 4.109 4.340 0.003 0.000 0.202 186 Q C 2.101 178.101 176.000 0.000 0.000 0.977 186 Q CA 1.634 57.494 55.803 0.094 0.000 0.850 186 Q CB -0.140 28.647 28.738 0.082 0.000 0.901 186 Q HN 0.675 nan 8.270 nan 0.000 0.429 187 H N -0.909 118.230 119.070 0.114 0.000 2.363 187 H HA -0.069 4.489 4.556 0.002 0.000 0.301 187 H C 2.274 177.639 175.328 0.061 0.000 1.074 187 H CA 1.498 57.589 56.048 0.071 0.000 1.354 187 H CB 0.101 29.898 29.762 0.058 0.000 1.397 187 H HN 0.148 nan 8.280 nan 0.000 0.516 188 V N 1.581 121.608 119.914 0.188 0.000 2.332 188 V HA -0.240 3.881 4.120 0.003 0.000 0.248 188 V C 2.670 178.813 176.094 0.081 0.000 1.055 188 V CA 1.478 63.848 62.300 0.117 0.000 1.038 188 V CB -0.568 31.322 31.823 0.112 0.000 0.651 188 V HN 0.302 nan 8.190 nan 0.000 0.450 189 I N -0.071 120.563 120.570 0.106 0.000 2.335 189 I HA -0.337 3.835 4.170 0.003 0.000 0.251 189 I C 2.650 178.808 176.117 0.068 0.000 1.129 189 I CA 1.528 62.909 61.300 0.135 0.000 1.402 189 I CB -0.372 37.723 38.000 0.158 0.000 1.069 189 I HN 0.460 nan 8.210 nan 0.000 0.424 190 Q N 0.496 120.321 119.800 0.043 0.000 2.170 190 Q HA -0.210 4.131 4.340 0.003 0.000 0.203 190 Q C 2.098 178.096 176.000 -0.004 0.000 0.976 190 Q CA 1.096 56.910 55.803 0.019 0.000 0.858 190 Q CB -0.182 28.567 28.738 0.019 0.000 0.907 190 Q HN 0.500 nan 8.270 nan 0.000 0.433 191 K N 0.309 120.704 120.400 -0.008 0.000 2.097 191 K HA -0.084 4.237 4.320 0.003 0.000 0.206 191 K C 1.154 177.702 176.600 -0.086 0.000 1.049 191 K CA 0.988 57.257 56.287 -0.031 0.000 0.933 191 K CB 0.096 32.583 32.500 -0.021 0.000 0.717 191 K HN 0.275 nan 8.250 nan 0.000 0.442 192 N N -0.078 118.517 118.700 -0.177 0.000 2.616 192 N HA 0.004 4.745 4.740 0.003 0.000 0.278 192 N C -0.219 175.118 175.510 -0.287 0.000 1.309 192 N CA -0.309 52.540 53.050 -0.336 0.000 0.806 192 N CB -0.742 37.346 38.487 -0.665 0.000 1.157 192 N HN 0.101 nan 8.380 nan 0.000 0.401 193 H N 1.748 120.813 119.070 -0.010 0.000 3.180 193 H HA -0.134 4.424 4.556 0.003 0.000 0.188 193 H C 0.255 175.574 175.328 -0.015 0.000 0.604 193 H CA 0.239 56.277 56.048 -0.016 0.000 1.391 193 H CB -1.057 28.690 29.762 -0.026 0.000 1.457 193 H HN 0.226 nan 8.280 nan 0.000 0.508 194 L N 3.441 124.693 121.223 0.047 0.000 2.397 194 L HA 0.055 4.396 4.340 0.003 0.000 0.271 194 L C 0.066 176.958 176.870 0.036 0.000 1.148 194 L CA 0.382 55.239 54.840 0.027 0.000 0.825 194 L CB -0.028 42.037 42.059 0.009 0.000 1.117 194 L HN 0.722 nan 8.230 nan 0.000 0.456 195 D N 1.832 122.246 120.400 0.023 0.000 6.041 195 D HA -0.177 4.465 4.640 0.003 0.000 0.239 195 D C -0.263 176.049 176.300 0.021 0.000 1.667 195 D CA 1.396 55.405 54.000 0.014 0.000 1.478 195 D CB 0.226 41.032 40.800 0.009 0.000 0.683 195 D HN 0.838 nan 8.370 nan 0.000 0.375 196 D N 1.584 121.989 120.400 0.008 0.000 3.387 196 D HA 0.543 5.184 4.640 0.003 0.000 0.216 196 D C 0.811 177.093 176.300 -0.030 0.000 1.147 196 D CA 0.262 54.261 54.000 -0.002 0.000 1.258 196 D CB 0.080 40.883 40.800 0.006 0.000 0.945 196 D HN 0.499 nan 8.370 nan 0.000 0.225 197 E N -2.137 118.040 120.200 -0.038 0.000 4.304 197 E HA -0.239 4.113 4.350 0.003 0.000 0.400 197 E C 0.898 177.452 176.600 -0.075 0.000 0.572 197 E CA 0.920 57.290 56.400 -0.050 0.000 1.465 197 E CB -1.982 27.690 29.700 -0.046 0.000 1.881 197 E HN 0.355 nan 8.360 nan 0.000 0.353 198 T N 1.786 116.288 114.554 -0.087 0.000 2.624 198 T HA -0.202 4.150 4.350 0.003 0.000 0.268 198 T C 1.712 176.326 174.700 -0.143 0.000 1.041 198 T CA 1.691 63.705 62.100 -0.144 0.000 1.159 198 T CB -0.358 68.410 68.868 -0.168 0.000 0.863 198 T HN 0.342 nan 8.240 nan 0.000 0.434 199 L N 0.402 121.568 121.223 -0.094 0.000 2.012 199 L HA -0.169 4.173 4.340 0.003 0.000 0.210 199 L C 2.873 179.667 176.870 -0.125 0.000 1.073 199 L CA 1.722 56.506 54.840 -0.092 0.000 0.748 199 L CB -0.702 41.327 42.059 -0.051 0.000 0.891 199 L HN 0.333 nan 8.230 nan 0.000 0.431 200 A N -0.163 122.593 122.820 -0.107 0.000 1.902 200 A HA -0.245 4.077 4.320 0.003 0.000 0.217 200 A C 2.216 179.746 177.584 -0.090 0.000 1.181 200 A CA 1.808 53.786 52.037 -0.099 0.000 0.623 200 A CB -0.366 18.590 19.000 -0.073 0.000 0.818 200 A HN 0.422 nan 8.150 nan 0.000 0.443 201 K N -0.462 119.877 120.400 -0.101 0.000 2.097 201 K HA 0.007 4.328 4.320 0.003 0.000 0.205 201 K C 1.862 178.391 176.600 -0.118 0.000 1.050 201 K CA 1.129 57.357 56.287 -0.099 0.000 0.938 201 K CB -0.330 32.099 32.500 -0.118 0.000 0.718 201 K HN 0.459 nan 8.250 nan 0.000 0.442 202 L N 0.807 121.914 121.223 -0.193 0.000 2.005 202 L HA -0.161 4.180 4.340 0.003 0.000 0.207 202 L C 2.375 179.211 176.870 -0.057 0.000 1.072 202 L CA 1.162 55.806 54.840 -0.327 0.000 0.744 202 L CB -0.382 41.303 42.059 -0.624 0.000 0.895 202 L HN 0.146 nan 8.230 nan 0.000 0.433 203 I N 0.112 120.686 120.570 0.007 0.000 2.264 203 I HA -0.305 3.867 4.170 0.003 0.000 0.248 203 I C 2.625 178.795 176.117 0.089 0.000 1.111 203 I CA 1.207 62.565 61.300 0.097 0.000 1.382 203 I CB -0.431 37.506 38.000 -0.106 0.000 1.060 203 I HN 0.223 nan 8.210 nan 0.000 0.418 204 A N 0.366 123.204 122.820 0.029 0.000 2.172 204 A HA -0.149 4.173 4.320 0.003 0.000 0.216 204 A C 2.144 179.770 177.584 0.070 0.000 1.154 204 A CA 1.190 53.246 52.037 0.032 0.000 0.701 204 A CB -0.356 18.644 19.000 0.001 0.000 0.789 204 A HN 0.378 nan 8.150 nan 0.000 0.465 205 K N -0.331 120.143 120.400 0.122 0.000 2.400 205 K HA 0.154 4.475 4.320 0.003 0.000 0.194 205 K C 1.289 177.998 176.600 0.181 0.000 1.033 205 K CA 0.000 56.398 56.287 0.184 0.000 1.021 205 K CB -0.006 32.666 32.500 0.285 0.000 0.808 205 K HN 0.338 nan 8.250 nan 0.000 0.505 206 I N 2.633 123.318 120.570 0.193 0.000 2.113 206 I HA -0.244 3.927 4.170 0.003 0.000 0.242 206 I C -0.712 175.426 176.117 0.036 0.000 1.064 206 I CA 1.838 63.214 61.300 0.127 0.000 1.320 206 I CB -2.097 35.979 38.000 0.127 0.000 1.028 206 I HN 0.070 nan 8.210 nan 0.000 0.406 207 P HA -0.125 nan 4.420 nan 0.000 0.219 207 P C 1.619 178.910 177.300 -0.016 0.000 1.146 207 P CA 1.582 64.687 63.100 0.008 0.000 0.808 207 P CB -0.261 31.449 31.700 0.016 0.000 0.779 208 T N 0.429 114.977 114.554 -0.011 0.000 2.812 208 T HA -0.026 4.325 4.350 0.003 0.000 0.264 208 T C 1.976 176.571 174.700 -0.175 0.000 1.042 208 T CA 0.882 62.958 62.100 -0.041 0.000 1.140 208 T CB -0.662 68.230 68.868 0.040 0.000 0.870 208 T HN 0.074 nan 8.240 nan 0.000 0.445 209 I N 1.259 121.662 120.570 -0.278 0.000 2.208 209 I HA -0.200 3.971 4.170 0.003 0.000 0.245 209 I C 2.650 178.621 176.117 -0.243 0.000 1.097 209 I CA 1.193 62.219 61.300 -0.456 0.000 1.363 209 I CB -0.690 37.077 38.000 -0.388 0.000 1.051 209 I HN 0.251 nan 8.210 nan 0.000 0.413 210 T N 0.657 115.133 114.554 -0.131 0.000 2.821 210 T HA -0.093 4.258 4.350 0.003 0.000 0.267 210 T C 2.035 176.705 174.700 -0.051 0.000 1.046 210 T CA 1.318 63.377 62.100 -0.069 0.000 1.139 210 T CB -0.217 68.632 68.868 -0.032 0.000 0.871 210 T HN 0.479 nan 8.240 nan 0.000 0.454 211 A N 0.957 123.745 122.820 -0.054 0.000 1.930 211 A HA -0.020 4.302 4.320 0.003 0.000 0.217 211 A C 2.549 180.113 177.584 -0.033 0.000 1.175 211 A CA 1.159 53.178 52.037 -0.029 0.000 0.627 211 A CB -0.902 18.086 19.000 -0.020 0.000 0.815 211 A HN 0.358 nan 8.150 nan 0.000 0.443 212 V N -0.774 119.095 119.914 -0.074 0.000 2.295 212 V HA -0.318 3.804 4.120 0.003 0.000 0.246 212 V C 2.618 178.687 176.094 -0.040 0.000 1.049 212 V CA 2.084 64.343 62.300 -0.068 0.000 1.024 212 V CB -1.122 30.621 31.823 -0.133 0.000 0.648 212 V HN 0.707 nan 8.190 nan 0.000 0.447 213 C N 0.337 119.600 119.300 -0.062 0.000 2.435 213 C HA -0.084 4.377 4.460 0.003 0.000 0.279 213 C C 2.665 177.686 174.990 0.052 0.000 1.321 213 C CA 0.681 59.681 59.018 -0.030 0.000 1.752 213 C CB -1.421 26.289 27.740 -0.051 0.000 1.959 213 C HN 0.620 nan 8.230 nan 0.000 0.500 214 N N 1.068 119.792 118.700 0.040 0.000 2.188 214 N HA -0.072 4.670 4.740 0.003 0.000 0.184 214 N C 1.533 177.080 175.510 0.062 0.000 1.018 214 N CA 0.806 53.893 53.050 0.061 0.000 0.858 214 N CB -0.543 37.970 38.487 0.043 0.000 0.989 214 N HN 0.346 nan 8.380 nan 0.000 0.426 215 L N 1.568 122.821 121.223 0.049 0.000 2.083 215 L HA -0.150 4.191 4.340 0.003 0.000 0.209 215 L C 2.338 179.248 176.870 0.067 0.000 1.083 215 L CA 1.687 56.556 54.840 0.048 0.000 0.752 215 L CB -0.960 41.119 42.059 0.033 0.000 0.899 215 L HN 0.347 nan 8.230 nan 0.000 0.433 216 H N -0.801 118.257 119.070 -0.021 0.000 2.293 216 H HA -0.127 4.430 4.556 0.002 0.000 0.300 216 H C 1.911 177.243 175.328 0.008 0.000 1.082 216 H CA 1.776 57.808 56.048 -0.027 0.000 1.308 216 H CB -0.311 29.363 29.762 -0.147 0.000 1.375 216 H HN 0.412 nan 8.280 nan 0.000 0.495 217 G N 0.441 109.244 108.800 0.005 0.000 2.440 217 G HA2 -0.266 3.695 3.960 0.003 0.000 0.218 217 G HA3 -0.266 3.695 3.960 0.003 0.000 0.218 217 G C 1.705 176.596 174.900 -0.016 0.000 1.154 217 G CA 0.883 45.977 45.100 -0.009 0.000 0.767 217 G HN 0.536 nan 8.290 nan 0.000 0.552 218 E N 0.204 120.414 120.200 0.016 0.000 2.031 218 E HA -0.097 4.254 4.350 0.003 0.000 0.193 218 E C 2.613 179.228 176.600 0.025 0.000 0.994 218 E CA 0.866 57.282 56.400 0.027 0.000 0.800 218 E CB -0.025 29.698 29.700 0.037 0.000 0.752 218 E HN 0.126 nan 8.360 nan 0.000 0.447 219 K N 0.678 121.104 120.400 0.043 0.000 2.103 219 K HA -0.157 4.165 4.320 0.003 0.000 0.207 219 K C 2.175 178.785 176.600 0.017 0.000 1.048 219 K CA 0.647 56.999 56.287 0.109 0.000 0.930 219 K CB -0.452 32.198 32.500 0.251 0.000 0.716 219 K HN 0.109 nan 8.250 nan 0.000 0.444 220 L N 1.792 122.979 121.223 -0.061 0.000 2.056 220 L HA -0.149 4.192 4.340 0.003 0.000 0.207 220 L C 2.176 179.026 176.870 -0.035 0.000 1.078 220 L CA 1.702 56.453 54.840 -0.149 0.000 0.749 220 L CB -0.542 41.458 42.059 -0.099 0.000 0.901 220 L HN 0.090 nan 8.230 nan 0.000 0.433 221 Q N -0.556 119.244 119.800 -0.001 0.000 2.096 221 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 221 Q C 2.334 178.330 176.000 -0.008 0.000 0.982 221 Q CA 1.936 57.747 55.803 0.014 0.000 0.850 221 Q CB -0.861 27.891 28.738 0.023 0.000 0.901 221 Q HN 0.475 nan 8.270 nan 0.000 0.422 222 V N 0.526 120.437 119.914 -0.005 0.000 2.358 222 V HA -0.203 3.919 4.120 0.003 0.000 0.246 222 V C 2.021 178.094 176.094 -0.035 0.000 1.047 222 V CA 1.523 63.817 62.300 -0.011 0.000 1.035 222 V CB -0.734 31.102 31.823 0.021 0.000 0.658 222 V HN 0.189 nan 8.190 nan 0.000 0.452 223 F N 1.397 121.209 119.950 -0.229 0.000 2.161 223 F HA -0.197 4.331 4.527 0.002 0.000 0.300 223 F C 2.429 178.117 175.800 -0.186 0.000 1.089 223 F CA 2.198 60.009 58.000 -0.314 0.000 1.282 223 F CB -0.246 38.252 39.000 -0.836 0.000 1.010 223 F HN 0.014 nan 8.300 nan 0.000 0.485 224 K N -0.029 120.287 120.400 -0.140 0.000 2.147 224 K HA -0.219 4.102 4.320 0.003 0.000 0.205 224 K C 2.063 178.539 176.600 -0.207 0.000 1.049 224 K CA 1.668 57.854 56.287 -0.169 0.000 0.936 224 K CB -0.135 32.339 32.500 -0.043 0.000 0.722 224 K HN 0.449 nan 8.250 nan 0.000 0.446 225 Q N -0.243 119.456 119.800 -0.169 0.000 1.993 225 Q HA -0.117 4.224 4.340 0.003 0.000 0.202 225 Q C 2.246 178.098 176.000 -0.247 0.000 0.984 225 Q CA 1.949 57.655 55.803 -0.161 0.000 0.837 225 Q CB -0.038 28.633 28.738 -0.111 0.000 0.902 225 Q HN 0.245 nan 8.270 nan 0.000 0.423 226 S N 0.070 115.580 115.700 -0.315 0.000 2.368 226 S HA -0.104 4.368 4.470 0.003 0.000 0.224 226 S C 0.178 174.255 174.600 -0.872 0.000 1.029 226 S CA 1.138 59.021 58.200 -0.528 0.000 0.988 226 S CB -0.064 62.861 63.200 -0.458 0.000 0.838 226 S HN 0.421 nan 8.310 nan 0.000 0.462 227 H N -0.349 118.338 119.070 -0.639 0.000 2.379 227 H HA 0.274 4.831 4.556 0.002 0.000 0.229 227 H C -2.016 173.000 175.328 -0.520 0.000 1.423 227 H CA -1.792 53.886 56.048 -0.616 0.000 1.375 227 H CB 0.502 29.736 29.762 -0.880 0.000 1.592 227 H HN 0.155 nan 8.280 nan 0.000 0.507 228 P HA -0.224 nan 4.420 nan 0.000 0.215 228 P C 1.165 178.375 177.300 -0.149 0.000 1.157 228 P CA 1.414 64.402 63.100 -0.186 0.000 0.868 228 P CB 0.741 32.356 31.700 -0.140 0.000 0.788 229 D N -0.240 120.087 120.400 -0.121 0.000 2.104 229 D HA -0.161 4.480 4.640 0.003 0.000 0.194 229 D C 1.896 178.144 176.300 -0.087 0.000 0.994 229 D CA 1.032 54.983 54.000 -0.080 0.000 0.830 229 D CB -0.700 40.067 40.800 -0.055 0.000 0.959 229 D HN -0.027 nan 8.370 nan 0.000 0.452 230 I N -0.124 120.379 120.570 -0.112 0.000 2.264 230 I HA -0.231 3.941 4.170 0.003 0.000 0.248 230 I C 2.400 178.343 176.117 -0.291 0.000 1.111 230 I CA 0.697 61.926 61.300 -0.118 0.000 1.382 230 I CB -0.484 37.476 38.000 -0.067 0.000 1.060 230 I HN 0.027 nan 8.210 nan 0.000 0.418 231 V N 0.696 120.377 119.914 -0.388 0.000 2.323 231 V HA -0.200 3.921 4.120 0.003 0.000 0.244 231 V C 2.059 178.089 176.094 -0.107 0.000 1.041 231 V CA 1.842 63.860 62.300 -0.470 0.000 1.025 231 V CB -0.733 30.935 31.823 -0.258 0.000 0.656 231 V HN 0.453 nan 8.190 nan 0.000 0.451 232 N N 0.320 118.988 118.700 -0.054 0.000 2.457 232 N HA -0.079 4.663 4.740 0.003 0.000 0.180 232 N C 1.809 177.340 175.510 0.034 0.000 1.050 232 N CA 1.735 54.794 53.050 0.015 0.000 0.906 232 N CB 0.093 38.580 38.487 -0.001 0.000 0.968 232 N HN 0.722 nan 8.380 nan 0.000 0.445 233 T N -3.344 111.222 114.554 0.020 0.000 2.959 233 T HA 0.311 4.662 4.350 0.003 0.000 0.254 233 T C 1.671 176.416 174.700 0.074 0.000 1.003 233 T CA -0.168 61.957 62.100 0.042 0.000 0.950 233 T CB 0.072 68.953 68.868 0.022 0.000 1.090 233 T HN -0.040 nan 8.240 nan 0.000 0.503 234 L N -0.903 120.376 121.223 0.093 0.000 2.526 234 L HA 0.495 4.837 4.340 0.003 0.000 0.210 234 L C 0.335 177.393 176.870 0.313 0.000 1.048 234 L CA -0.264 54.677 54.840 0.169 0.000 0.852 234 L CB 0.080 42.238 42.059 0.165 0.000 1.128 234 L HN 0.142 nan 8.230 nan 0.000 0.482 235 F N 1.726 121.729 119.950 0.089 0.000 2.545 235 F HA 0.151 4.679 4.527 0.002 0.000 0.348 235 F C -1.687 174.166 175.800 0.088 0.000 1.163 235 F CA -3.132 54.905 58.000 0.062 0.000 1.331 235 F CB -0.739 38.325 39.000 0.107 0.000 1.138 235 F HN -0.239 nan 8.300 nan 0.000 0.602 236 P HA 0.064 nan 4.420 nan 0.000 0.264 236 P C -2.041 175.402 177.300 0.238 0.000 1.193 236 P CA -0.654 62.552 63.100 0.177 0.000 0.763 236 P CB 0.274 32.051 31.700 0.128 0.000 0.810 237 P HA -0.217 nan 4.420 nan 0.000 0.216 237 P C 1.399 178.786 177.300 0.145 0.000 1.157 237 P CA 1.002 64.189 63.100 0.146 0.000 0.880 237 P CB -0.138 31.616 31.700 0.091 0.000 0.791 238 L N -1.952 119.347 121.223 0.127 0.000 2.083 238 L HA -0.171 4.171 4.340 0.003 0.000 0.209 238 L C 2.313 179.246 176.870 0.105 0.000 1.083 238 L CA 1.712 56.601 54.840 0.082 0.000 0.752 238 L CB -1.438 40.659 42.059 0.063 0.000 0.899 238 L HN -0.063 nan 8.230 nan 0.000 0.433 239 Y N 0.343 120.708 120.300 0.108 0.000 2.200 239 Y HA -0.265 4.288 4.550 0.004 0.000 0.290 239 Y C 2.698 178.757 175.900 0.266 0.000 1.137 239 Y CA 2.327 60.567 58.100 0.232 0.000 1.163 239 Y CB -0.103 38.531 38.460 0.289 0.000 0.988 239 Y HN 0.261 nan 8.280 nan 0.000 0.518 240 K N 0.448 121.118 120.400 0.451 0.000 2.026 240 K HA -0.265 4.057 4.320 0.003 0.000 0.208 240 K C 2.213 178.887 176.600 0.123 0.000 1.048 240 K CA 1.837 58.326 56.287 0.336 0.000 0.929 240 K CB -0.321 32.347 32.500 0.279 0.000 0.713 240 K HN 0.500 nan 8.250 nan 0.000 0.439 241 E N 0.524 120.752 120.200 0.047 0.000 2.110 241 E HA -0.195 4.157 4.350 0.003 0.000 0.193 241 E C 1.971 178.480 176.600 -0.152 0.000 0.988 241 E CA 1.154 57.532 56.400 -0.037 0.000 0.804 241 E CB -0.008 29.672 29.700 -0.035 0.000 0.745 241 E HN 0.368 nan 8.360 nan 0.000 0.458 242 L N -0.766 120.251 121.223 -0.343 0.000 2.179 242 L HA -0.010 4.331 4.340 0.003 0.000 0.208 242 L C 1.272 177.707 176.870 -0.724 0.000 1.096 242 L CA 0.611 55.051 54.840 -0.665 0.000 0.779 242 L CB 0.012 41.387 42.059 -1.139 0.000 0.922 242 L HN 0.137 nan 8.230 nan 0.000 0.443 243 F N -1.300 118.611 119.950 -0.066 0.000 2.668 243 F HA 0.278 4.807 4.527 0.004 0.000 0.301 243 F C 0.601 176.414 175.800 0.022 0.000 1.106 243 F CA -0.546 57.431 58.000 -0.039 0.000 1.289 243 F CB 0.166 39.094 39.000 -0.119 0.000 1.006 243 F HN -0.006 nan 8.300 nan 0.000 0.535 244 N N 0.000 118.771 118.700 0.118 0.000 1.763 244 N HA 0.000 4.742 4.740 0.003 0.000 0.220 244 N CA 0.000 53.112 53.050 0.103 0.000 0.885 244 N CB 0.000 38.563 38.487 0.127 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667