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 2bco_1_B DATA FIRST_RESID 4 DATA SEQUENCE SLFRQSFLTD TLDVHIXVAP AEQVLSNGVQ LKLYQRGVLE VIPENPTQET DATA SEQUENCE KNIIISCGIH GDETAPXELV DSIIKDIESG FQKVDARCLF IIAHPESTLA DATA SEQUENCE HTRFLEENLN RLFDEKEHEP TKELAIADTL KLLVRDFYQD TEPKTRWHLD DATA SEQUENCE LHCAIRGSKH YTFAVSPKTR HPVRSKALVD FLDSAHIEAV LLSNSPSSTF DATA SEQUENCE SWYSAENYSA QALTXELGRV ARIGENALDR LTAFDLALRN LIAEXXXXXL DATA SEQUENCE SKPCIKYRVS RTXXXXXXXX XXXFDDNVEN FXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXAIVFP NRHVXXXXXX XLXVCEVKTR FEEGELVYD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.532 174.600 -0.114 0.000 1.055 4 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 4 S CB 0.000 63.212 63.200 0.019 0.000 0.593 5 L N 0.923 122.006 121.223 -0.234 0.000 2.556 5 L HA 0.542 4.883 4.340 0.002 0.000 0.226 5 L C -0.566 175.935 176.870 -0.616 0.000 1.089 5 L CA 0.843 55.387 54.840 -0.493 0.000 0.864 5 L CB -0.477 41.129 42.059 -0.756 0.000 1.067 5 L HN 0.645 nan 8.230 nan 0.000 0.477 6 F N -1.133 118.829 119.950 0.020 0.000 2.671 6 F HA 0.428 4.957 4.527 0.003 0.000 0.373 6 F C 1.683 177.498 175.800 0.025 0.000 1.122 6 F CA -0.794 57.229 58.000 0.037 0.000 1.082 6 F CB 0.676 39.712 39.000 0.060 0.000 1.399 6 F HN -0.403 nan 8.300 nan 0.000 0.509 7 R N -0.645 120.011 120.500 0.260 0.000 2.175 7 R HA 0.098 4.439 4.340 0.002 0.000 0.202 7 R C 1.102 177.469 176.300 0.111 0.000 1.018 7 R CA 0.725 56.906 56.100 0.136 0.000 1.029 7 R CB 0.321 30.682 30.300 0.101 0.000 0.959 7 R HN 0.716 nan 8.270 nan 0.000 0.480 8 Q N -1.390 118.479 119.800 0.115 0.000 2.485 8 Q HA 0.186 4.527 4.340 0.002 0.000 0.228 8 Q C -0.448 175.567 176.000 0.026 0.000 0.763 8 Q CA 0.030 55.867 55.803 0.056 0.000 0.959 8 Q CB 1.357 30.107 28.738 0.021 0.000 1.314 8 Q HN 0.042 nan 8.270 nan 0.000 0.508 9 S N -1.897 113.781 115.700 -0.038 0.000 2.643 9 S HA 0.217 4.688 4.470 0.002 0.000 0.266 9 S C -0.807 173.442 174.600 -0.585 0.000 1.130 9 S CA -0.516 57.553 58.200 -0.218 0.000 0.817 9 S CB 0.185 63.300 63.200 -0.142 0.000 1.107 9 S HN 0.239 nan 8.310 nan 0.000 0.471 10 F N 1.848 121.176 119.950 -1.037 0.000 2.128 10 F HA 0.145 4.673 4.527 0.001 0.000 0.295 10 F C 1.645 177.166 175.800 -0.465 0.000 1.100 10 F CA 1.839 59.142 58.000 -1.161 0.000 1.260 10 F CB -0.407 38.094 39.000 -0.832 0.000 1.009 10 F HN 0.504 nan 8.300 nan 0.000 0.476 11 L N 0.077 121.054 121.223 -0.410 0.000 2.072 11 L HA -0.091 4.250 4.340 0.002 0.000 0.205 11 L C 2.232 178.948 176.870 -0.256 0.000 1.079 11 L CA 2.414 57.033 54.840 -0.367 0.000 0.752 11 L CB -1.362 40.583 42.059 -0.191 0.000 0.906 11 L HN 0.169 nan 8.230 nan 0.000 0.436 12 T N -0.371 114.071 114.554 -0.187 0.000 2.708 12 T HA -0.165 4.186 4.350 0.002 0.000 0.266 12 T C 1.461 176.107 174.700 -0.091 0.000 1.037 12 T CA 1.684 63.717 62.100 -0.111 0.000 1.146 12 T CB -0.381 68.443 68.868 -0.073 0.000 0.865 12 T HN 0.352 nan 8.240 nan 0.000 0.435 13 D N 0.800 121.142 120.400 -0.096 0.000 2.117 13 D HA -0.039 4.602 4.640 0.002 0.000 0.198 13 D C 2.367 178.640 176.300 -0.044 0.000 0.982 13 D CA 1.071 55.064 54.000 -0.011 0.000 0.828 13 D CB -0.711 40.158 40.800 0.115 0.000 0.967 13 D HN 0.299 nan 8.370 nan 0.000 0.464 14 T N 0.634 115.092 114.554 -0.161 0.000 2.759 14 T HA -0.068 4.283 4.350 0.002 0.000 0.269 14 T C 1.859 176.493 174.700 -0.110 0.000 1.042 14 T CA 0.664 62.657 62.100 -0.179 0.000 1.140 14 T CB -0.136 68.496 68.868 -0.392 0.000 0.864 14 T HN 0.156 nan 8.240 nan 0.000 0.455 15 L N 0.563 121.722 121.223 -0.108 0.000 2.591 15 L HA 0.183 4.524 4.340 0.002 0.000 0.228 15 L C 0.821 177.675 176.870 -0.027 0.000 1.133 15 L CA 0.172 54.972 54.840 -0.068 0.000 0.880 15 L CB 0.061 42.076 42.059 -0.074 0.000 1.033 15 L HN 0.130 nan 8.230 nan 0.000 0.450 16 D N 0.890 121.285 120.400 -0.009 0.000 2.428 16 D HA 0.081 4.722 4.640 0.002 0.000 0.221 16 D C 1.201 177.543 176.300 0.070 0.000 1.123 16 D CA -0.093 53.927 54.000 0.034 0.000 0.869 16 D CB 1.816 42.637 40.800 0.036 0.000 1.032 16 D HN 0.012 nan 8.370 nan 0.000 0.506 17 V N 2.392 122.369 119.914 0.104 0.000 3.383 17 V HA -0.093 4.028 4.120 0.002 0.000 0.272 17 V C 0.645 176.777 176.094 0.063 0.000 1.181 17 V CA 1.171 63.524 62.300 0.088 0.000 1.171 17 V CB -1.002 30.871 31.823 0.082 0.000 0.800 17 V HN 0.412 nan 8.190 nan 0.000 0.515 18 H N -0.674 118.398 119.070 0.003 0.000 2.592 18 H HA 0.545 5.102 4.556 0.002 0.000 0.279 18 H C 0.634 175.970 175.328 0.014 0.000 1.089 18 H CA -0.483 55.569 56.048 0.007 0.000 1.150 18 H CB 0.195 29.960 29.762 0.005 0.000 1.575 18 H HN 0.430 nan 8.280 nan 0.000 0.547 22 A N 3.247 126.091 122.820 0.041 0.000 2.311 22 A HA 1.044 5.366 4.320 0.002 0.000 0.334 22 A C -2.690 174.916 177.584 0.037 0.000 1.139 22 A CA -1.847 50.212 52.037 0.037 0.000 0.830 22 A CB 0.872 19.886 19.000 0.024 0.000 1.234 22 A HN 0.482 nan 8.150 nan 0.000 0.483 23 P HA 0.375 nan 4.420 nan 0.000 0.263 23 P C -0.628 176.670 177.300 -0.004 0.000 1.195 23 P CA 0.626 63.753 63.100 0.045 0.000 0.762 23 P CB 0.790 32.539 31.700 0.082 0.000 0.799 24 A N 2.622 125.412 122.820 -0.050 0.000 2.486 24 A HA 0.634 4.956 4.320 0.002 0.000 0.300 24 A C -0.726 176.778 177.584 -0.134 0.000 1.048 24 A CA -0.583 51.403 52.037 -0.084 0.000 0.696 24 A CB 1.616 20.557 19.000 -0.099 0.000 1.278 24 A HN 0.515 nan 8.150 nan 0.000 0.405 25 E N 1.349 121.479 120.200 -0.117 0.000 2.359 25 E HA 0.699 5.050 4.350 0.002 0.000 0.266 25 E C -1.087 175.445 176.600 -0.115 0.000 0.920 25 E CA -0.857 55.466 56.400 -0.129 0.000 0.788 25 E CB 2.103 31.745 29.700 -0.096 0.000 1.279 25 E HN 0.644 nan 8.360 nan 0.000 0.438 26 Q N 0.794 120.527 119.800 -0.112 0.000 2.327 26 Q HA 0.348 4.689 4.340 0.002 0.000 0.265 26 Q C -2.122 173.836 176.000 -0.071 0.000 0.993 26 Q CA -0.698 55.050 55.803 -0.093 0.000 0.885 26 Q CB 2.702 31.370 28.738 -0.117 0.000 1.379 26 Q HN 0.460 nan 8.270 nan 0.000 0.408 27 V N 5.232 125.115 119.914 -0.052 0.000 2.407 27 V HA 0.481 4.602 4.120 0.002 0.000 0.278 27 V C -0.863 175.210 176.094 -0.034 0.000 1.037 27 V CA -0.316 61.960 62.300 -0.039 0.000 0.900 27 V CB 1.139 32.945 31.823 -0.029 0.000 0.983 27 V HN 0.799 nan 8.190 nan 0.000 0.459 28 L N 4.864 126.069 121.223 -0.029 0.000 2.400 28 L HA 0.510 4.851 4.340 0.002 0.000 0.264 28 L C 1.642 178.503 176.870 -0.016 0.000 1.061 28 L CA 0.651 55.478 54.840 -0.022 0.000 0.799 28 L CB 1.877 43.924 42.059 -0.020 0.000 1.240 28 L HN 0.765 nan 8.230 nan 0.000 0.461 29 S N 0.064 115.757 115.700 -0.012 0.000 2.359 29 S HA -0.162 4.309 4.470 0.002 0.000 0.224 29 S C 1.269 175.863 174.600 -0.010 0.000 1.035 29 S CA 1.755 59.950 58.200 -0.009 0.000 1.018 29 S CB -0.441 62.756 63.200 -0.005 0.000 0.876 29 S HN 0.729 nan 8.310 nan 0.000 0.448 30 N N 1.057 119.751 118.700 -0.010 0.000 2.635 30 N HA 0.117 4.858 4.740 0.002 0.000 0.191 30 N C 1.148 176.651 175.510 -0.013 0.000 1.155 30 N CA 0.799 53.842 53.050 -0.012 0.000 0.927 30 N CB -0.376 38.104 38.487 -0.012 0.000 0.976 30 N HN 0.526 nan 8.380 nan 0.000 0.448 31 G N -1.323 107.470 108.800 -0.013 0.000 2.143 31 G HA2 -0.268 3.693 3.960 0.002 0.000 0.249 31 G HA3 -0.268 3.693 3.960 0.002 0.000 0.249 31 G C -0.081 174.812 174.900 -0.013 0.000 0.981 31 G CA 0.232 45.325 45.100 -0.013 0.000 0.665 31 G HN 0.206 nan 8.290 nan 0.000 0.528 32 V N 0.886 120.792 119.914 -0.013 0.000 2.686 32 V HA 0.515 4.636 4.120 0.002 0.000 0.295 32 V C 0.423 176.505 176.094 -0.019 0.000 1.057 32 V CA -0.412 61.882 62.300 -0.011 0.000 1.012 32 V CB 1.794 33.612 31.823 -0.007 0.000 1.006 32 V HN 0.320 nan 8.190 nan 0.000 0.477 33 Q N 3.480 123.270 119.800 -0.017 0.000 2.333 33 Q HA 0.458 4.799 4.340 0.002 0.000 0.265 33 Q C -1.338 174.634 176.000 -0.047 0.000 0.989 33 Q CA -0.622 55.162 55.803 -0.032 0.000 0.842 33 Q CB 1.972 30.696 28.738 -0.023 0.000 1.262 33 Q HN 0.428 nan 8.270 nan 0.000 0.451 34 L N 2.850 124.025 121.223 -0.080 0.000 2.272 34 L HA 0.427 4.768 4.340 0.002 0.000 0.289 34 L C -0.015 176.753 176.870 -0.170 0.000 1.032 34 L CA -0.365 54.404 54.840 -0.118 0.000 0.810 34 L CB 1.117 43.090 42.059 -0.144 0.000 1.205 34 L HN 0.432 nan 8.230 nan 0.000 0.422 35 K N 3.759 124.028 120.400 -0.217 0.000 2.616 35 K HA 0.377 4.698 4.320 0.002 0.000 0.241 35 K C -1.117 175.217 176.600 -0.443 0.000 0.961 35 K CA -0.406 55.663 56.287 -0.364 0.000 0.942 35 K CB 0.945 33.160 32.500 -0.476 0.000 1.153 35 K HN 0.370 nan 8.250 nan 0.000 0.452 36 L N 5.489 126.528 121.223 -0.306 0.000 2.268 36 L HA 0.314 4.655 4.340 0.002 0.000 0.289 36 L C -0.323 176.478 176.870 -0.115 0.000 1.064 36 L CA 0.185 54.937 54.840 -0.147 0.000 0.824 36 L CB 0.143 42.162 42.059 -0.067 0.000 1.202 36 L HN 0.690 nan 8.230 nan 0.000 0.433 37 Y N 2.997 123.335 120.300 0.063 0.000 2.243 37 Y HA 0.022 4.572 4.550 0.001 0.000 0.293 37 Y C 1.132 177.067 175.900 0.058 0.000 1.124 37 Y CA 0.926 59.056 58.100 0.051 0.000 1.159 37 Y CB -0.023 38.465 38.460 0.047 0.000 1.008 37 Y HN 0.724 nan 8.280 nan 0.000 0.527 38 Q N -1.644 118.301 119.800 0.242 0.000 2.854 38 Q HA 0.233 4.574 4.340 0.002 0.000 0.328 38 Q C -0.869 175.234 176.000 0.172 0.000 0.808 38 Q CA -1.153 54.751 55.803 0.167 0.000 0.817 38 Q CB 1.015 29.833 28.738 0.133 0.000 1.377 38 Q HN 0.018 nan 8.270 nan 0.000 0.497 39 R N -0.014 120.560 120.500 0.122 0.000 2.488 39 R HA 0.206 4.547 4.340 0.002 0.000 0.317 39 R C 0.622 176.986 176.300 0.107 0.000 0.941 39 R CA 1.990 58.152 56.100 0.103 0.000 1.076 39 R CB -0.817 29.515 30.300 0.053 0.000 0.917 39 R HN 0.973 nan 8.270 nan 0.000 0.407 40 G N 2.634 111.506 108.800 0.120 0.000 2.143 40 G HA2 -0.245 3.716 3.960 0.002 0.000 0.248 40 G HA3 -0.245 3.716 3.960 0.002 0.000 0.248 40 G C -0.348 174.770 174.900 0.364 0.000 0.991 40 G CA 0.149 45.300 45.100 0.085 0.000 0.689 40 G HN 0.521 nan 8.290 nan 0.000 0.522 41 V N 0.519 120.690 119.914 0.429 0.000 2.398 41 V HA 0.650 4.771 4.120 0.002 0.000 0.282 41 V C -0.290 175.985 176.094 0.301 0.000 1.014 41 V CA -0.717 61.800 62.300 0.362 0.000 0.838 41 V CB 1.550 33.538 31.823 0.275 0.000 1.018 41 V HN 0.503 nan 8.190 nan 0.000 0.432 42 L N 4.140 125.475 121.223 0.188 0.000 2.343 42 L HA 0.674 5.015 4.340 0.002 0.000 0.278 42 L C -0.232 176.645 176.870 0.011 0.000 0.996 42 L CA 0.005 54.824 54.840 -0.034 0.000 0.831 42 L CB 1.702 43.505 42.059 -0.428 0.000 1.232 42 L HN 0.770 nan 8.230 nan 0.000 0.413 43 E N 3.882 124.050 120.200 -0.053 0.000 2.204 43 E HA 0.631 4.982 4.350 0.002 0.000 0.276 43 E C -1.679 174.936 176.600 0.024 0.000 0.974 43 E CA -0.781 55.621 56.400 0.005 0.000 0.815 43 E CB 1.677 31.409 29.700 0.053 0.000 1.119 43 E HN 0.518 nan 8.360 nan 0.000 0.393 44 V N 6.127 126.101 119.914 0.100 0.000 2.443 44 V HA 0.369 4.490 4.120 0.002 0.000 0.293 44 V C -0.323 175.825 176.094 0.090 0.000 1.021 44 V CA -0.618 61.739 62.300 0.096 0.000 0.848 44 V CB 1.169 33.102 31.823 0.183 0.000 0.998 44 V HN 0.623 nan 8.190 nan 0.000 0.424 45 I N 7.713 128.314 120.570 0.051 0.000 2.378 45 I HA 0.450 4.621 4.170 0.002 0.000 0.291 45 I C -2.044 174.085 176.117 0.020 0.000 0.992 45 I CA -2.012 59.314 61.300 0.042 0.000 1.154 45 I CB 2.366 40.384 38.000 0.030 0.000 1.315 45 I HN 0.409 nan 8.210 nan 0.000 0.448 46 P HA 0.048 nan 4.420 nan 0.000 0.275 46 P C 0.301 177.598 177.300 -0.004 0.000 1.270 46 P CA -0.122 62.979 63.100 0.002 0.000 0.791 46 P CB 1.232 32.928 31.700 -0.005 0.000 1.089 47 E N 0.029 120.224 120.200 -0.009 0.000 2.016 47 E HA -0.134 4.217 4.350 0.002 0.000 0.190 47 E C 0.020 176.613 176.600 -0.011 0.000 0.985 47 E CA 1.015 57.409 56.400 -0.011 0.000 0.802 47 E CB -0.159 29.534 29.700 -0.013 0.000 0.762 47 E HN 0.358 nan 8.360 nan 0.000 0.448 48 N N 1.732 120.424 118.700 -0.013 0.000 3.044 48 N HA 0.243 4.984 4.740 0.002 0.000 0.254 48 N C -2.650 172.851 175.510 -0.015 0.000 1.253 48 N CA -1.225 51.817 53.050 -0.013 0.000 0.944 48 N CB 1.517 39.995 38.487 -0.014 0.000 1.217 48 N HN 0.059 nan 8.380 nan 0.000 0.498 49 P HA 0.007 nan 4.420 nan 0.000 0.261 49 P C 0.493 177.782 177.300 -0.019 0.000 1.203 49 P CA 0.098 63.188 63.100 -0.017 0.000 0.767 49 P CB 0.583 32.273 31.700 -0.017 0.000 0.785 50 T N 0.248 114.790 114.554 -0.020 0.000 2.990 50 T HA 0.187 4.538 4.350 0.002 0.000 0.296 50 T C 0.973 175.661 174.700 -0.021 0.000 1.189 50 T CA 0.050 62.138 62.100 -0.019 0.000 0.938 50 T CB 0.445 69.302 68.868 -0.018 0.000 1.994 50 T HN 0.179 nan 8.240 nan 0.000 0.584 51 Q N -0.865 118.924 119.800 -0.018 0.000 2.350 51 Q HA 0.297 4.638 4.340 0.002 0.000 0.225 51 Q C 1.709 177.700 176.000 -0.015 0.000 0.878 51 Q CA 0.552 56.343 55.803 -0.019 0.000 0.935 51 Q CB 0.220 28.948 28.738 -0.017 0.000 1.099 51 Q HN 0.733 nan 8.270 nan 0.000 0.527 52 E N -0.598 119.595 120.200 -0.012 0.000 2.340 52 E HA 0.052 4.403 4.350 0.002 0.000 0.194 52 E C -0.164 176.434 176.600 -0.004 0.000 0.996 52 E CA 0.240 56.638 56.400 -0.005 0.000 0.869 52 E CB 0.277 29.973 29.700 -0.006 0.000 0.835 52 E HN 0.187 nan 8.360 nan 0.000 0.493 53 T N 0.988 115.532 114.554 -0.016 0.000 2.866 53 T HA -0.054 4.297 4.350 0.002 0.000 0.293 53 T C -0.021 174.670 174.700 -0.016 0.000 1.005 53 T CA 0.007 62.092 62.100 -0.025 0.000 1.162 53 T CB 0.154 69.005 68.868 -0.028 0.000 0.968 53 T HN -0.007 nan 8.240 nan 0.000 0.530 54 K N 4.474 124.854 120.400 -0.035 0.000 2.295 54 K HA 0.178 4.499 4.320 0.002 0.000 0.270 54 K C 0.232 176.845 176.600 0.021 0.000 1.011 54 K CA -0.481 55.800 56.287 -0.011 0.000 0.953 54 K CB 0.351 32.724 32.500 -0.211 0.000 0.956 54 K HN 0.576 nan 8.250 nan 0.000 0.477 55 N N 3.366 122.143 118.700 0.129 0.000 2.609 55 N HA 0.252 4.993 4.740 0.002 0.000 0.234 55 N C -0.859 174.920 175.510 0.447 0.000 1.001 55 N CA -0.221 52.943 53.050 0.189 0.000 0.926 55 N CB 0.689 39.192 38.487 0.026 0.000 1.130 55 N HN 0.366 nan 8.380 nan 0.000 0.510 56 I N 2.829 123.602 120.570 0.338 0.000 2.362 56 I HA 0.413 4.584 4.170 0.002 0.000 0.289 56 I C 0.293 176.364 176.117 -0.076 0.000 0.994 56 I CA -0.659 60.736 61.300 0.158 0.000 1.158 56 I CB 1.588 39.516 38.000 -0.121 0.000 1.315 56 I HN 0.161 nan 8.210 nan 0.000 0.451 57 I N 6.784 127.296 120.570 -0.096 0.000 2.312 57 I HA 0.269 4.440 4.170 0.002 0.000 0.291 57 I C -0.276 175.718 176.117 -0.206 0.000 1.031 57 I CA -0.394 60.662 61.300 -0.406 0.000 1.293 57 I CB 0.840 38.470 38.000 -0.617 0.000 1.403 57 I HN 0.352 nan 8.210 nan 0.000 0.484 58 I N 6.392 126.773 120.570 -0.314 0.000 2.371 58 I HA 0.212 4.383 4.170 0.002 0.000 0.282 58 I C 0.301 176.454 176.117 0.061 0.000 1.031 58 I CA -0.078 61.151 61.300 -0.118 0.000 1.180 58 I CB 0.848 38.663 38.000 -0.307 0.000 1.336 58 I HN 0.505 nan 8.210 nan 0.000 0.467 59 S N 5.602 121.425 115.700 0.204 0.000 2.537 59 S HA 0.867 5.338 4.470 0.002 0.000 0.301 59 S C -0.237 174.533 174.600 0.284 0.000 1.092 59 S CA -0.623 57.754 58.200 0.295 0.000 1.048 59 S CB 2.414 65.914 63.200 0.500 0.000 1.053 59 S HN 0.767 nan 8.310 nan 0.000 0.501 60 C N -1.394 118.045 119.300 0.231 0.000 3.318 60 C HA 0.949 5.410 4.460 0.002 0.000 0.322 60 C C 1.077 176.111 174.990 0.072 0.000 1.398 60 C CA -0.023 59.083 59.018 0.146 0.000 1.339 60 C CB 0.389 28.224 27.740 0.159 0.000 1.668 60 C HN 2.260 nan 8.230 nan 0.000 0.462 61 G N 0.649 109.445 108.800 -0.006 0.000 2.143 61 G HA2 -0.204 3.757 3.960 0.002 0.000 0.249 61 G HA3 -0.204 3.757 3.960 0.002 0.000 0.249 61 G C 0.467 175.362 174.900 -0.008 0.000 0.981 61 G CA 0.408 45.505 45.100 -0.006 0.000 0.665 61 G HN 0.995 nan 8.290 nan 0.000 0.528 62 I N 0.605 121.107 120.570 -0.113 0.000 2.264 62 I HA -0.080 4.091 4.170 0.002 0.000 0.248 62 I C 1.203 177.301 176.117 -0.032 0.000 1.111 62 I CA 1.482 62.707 61.300 -0.125 0.000 1.382 62 I CB -0.707 37.139 38.000 -0.258 0.000 1.060 62 I HN 0.464 nan 8.210 nan 0.000 0.418 63 H N -0.556 118.468 119.070 -0.076 0.000 2.673 63 H HA 0.257 4.814 4.556 0.002 0.000 0.293 63 H C 1.511 176.816 175.328 -0.039 0.000 1.065 63 H CA -0.134 55.907 56.048 -0.011 0.000 1.236 63 H CB 1.077 30.819 29.762 -0.034 0.000 1.389 63 H HN 0.149 nan 8.280 nan 0.000 0.481 64 G N 2.639 111.486 108.800 0.077 0.000 2.596 64 G HA2 -0.386 3.575 3.960 0.002 0.000 0.223 64 G HA3 -0.386 3.575 3.960 0.002 0.000 0.223 64 G C 1.285 176.172 174.900 -0.022 0.000 1.120 64 G CA 1.479 46.561 45.100 -0.029 0.000 0.752 64 G HN 0.708 nan 8.290 nan 0.000 0.596 65 D N 0.213 120.608 120.400 -0.009 0.000 2.340 65 D HA 0.069 4.710 4.640 0.002 0.000 0.220 65 D C 0.694 177.004 176.300 0.016 0.000 1.039 65 D CA 0.063 54.064 54.000 0.003 0.000 0.866 65 D CB -0.112 40.682 40.800 -0.010 0.000 0.913 65 D HN 0.210 nan 8.370 nan 0.000 0.523 66 E N 0.518 120.733 120.200 0.025 0.000 2.261 66 E HA 0.076 4.427 4.350 0.002 0.000 0.308 66 E C 1.211 177.817 176.600 0.011 0.000 1.400 66 E CA -0.049 56.364 56.400 0.022 0.000 1.542 66 E CB 0.098 29.808 29.700 0.018 0.000 1.369 66 E HN 0.322 nan 8.360 nan 0.000 0.493 67 T N -2.393 112.169 114.554 0.014 0.000 2.951 67 T HA -0.064 4.287 4.350 0.002 0.000 0.268 67 T C 2.011 176.724 174.700 0.022 0.000 1.073 67 T CA 0.634 62.742 62.100 0.014 0.000 1.134 67 T CB 0.049 68.925 68.868 0.014 0.000 0.884 67 T HN 0.224 nan 8.240 nan 0.000 0.479 68 A N 3.151 125.984 122.820 0.020 0.000 1.881 68 A HA 0.028 4.349 4.320 0.002 0.000 0.219 68 A C -0.822 176.790 177.584 0.045 0.000 1.215 68 A CA 0.958 53.012 52.037 0.028 0.000 0.648 68 A CB -1.831 17.176 19.000 0.013 0.000 0.832 68 A HN 0.484 nan 8.150 nan 0.000 0.455 72 L N 1.454 122.745 121.223 0.114 0.000 1.994 72 L HA -0.115 4.226 4.340 0.002 0.000 0.208 72 L C 2.492 179.451 176.870 0.148 0.000 1.071 72 L CA 1.317 56.248 54.840 0.153 0.000 0.745 72 L CB -0.537 41.669 42.059 0.244 0.000 0.892 72 L HN -0.006 nan 8.230 nan 0.000 0.431 73 V N 0.170 120.195 119.914 0.184 0.000 2.255 73 V HA -0.375 3.746 4.120 0.002 0.000 0.247 73 V C 2.380 178.503 176.094 0.048 0.000 1.051 73 V CA 2.303 64.711 62.300 0.181 0.000 1.018 73 V CB -0.613 31.389 31.823 0.298 0.000 0.641 73 V HN 0.613 nan 8.190 nan 0.000 0.445 74 D N -0.771 119.674 120.400 0.075 0.000 2.221 74 D HA -0.187 4.455 4.640 0.002 0.000 0.204 74 D C 2.279 178.564 176.300 -0.025 0.000 0.982 74 D CA 1.668 55.684 54.000 0.026 0.000 0.857 74 D CB 0.198 40.999 40.800 0.003 0.000 0.934 74 D HN 0.457 nan 8.370 nan 0.000 0.475 75 S N -0.617 115.082 115.700 -0.002 0.000 2.425 75 S HA 0.020 4.491 4.470 0.002 0.000 0.225 75 S C 2.196 176.789 174.600 -0.012 0.000 1.024 75 S CA -0.007 58.189 58.200 -0.008 0.000 0.951 75 S CB -0.022 63.185 63.200 0.011 0.000 0.796 75 S HN 0.273 nan 8.310 nan 0.000 0.498 76 I N 1.657 122.218 120.570 -0.016 0.000 2.252 76 I HA -0.151 4.020 4.170 0.002 0.000 0.245 76 I C 1.968 178.016 176.117 -0.115 0.000 1.102 76 I CA 0.808 62.093 61.300 -0.025 0.000 1.385 76 I CB -0.319 37.676 38.000 -0.008 0.000 1.064 76 I HN 0.315 nan 8.210 nan 0.000 0.414 77 I N 1.153 121.581 120.570 -0.237 0.000 2.226 77 I HA -0.269 3.902 4.170 0.002 0.000 0.245 77 I C 2.431 178.495 176.117 -0.089 0.000 1.100 77 I CA 1.696 62.831 61.300 -0.275 0.000 1.374 77 I CB -1.201 36.585 38.000 -0.357 0.000 1.057 77 I HN 0.277 nan 8.210 nan 0.000 0.413 78 K N 0.616 120.987 120.400 -0.048 0.000 2.026 78 K HA -0.185 4.136 4.320 0.002 0.000 0.208 78 K C 1.639 178.253 176.600 0.023 0.000 1.048 78 K CA 1.543 57.831 56.287 0.002 0.000 0.929 78 K CB -0.180 32.315 32.500 -0.010 0.000 0.713 78 K HN 0.318 nan 8.250 nan 0.000 0.439 79 D N 0.759 121.180 120.400 0.035 0.000 2.264 79 D HA -0.089 4.552 4.640 0.002 0.000 0.208 79 D C 1.820 178.178 176.300 0.097 0.000 0.966 79 D CA 0.901 54.968 54.000 0.111 0.000 0.864 79 D CB -0.015 40.915 40.800 0.216 0.000 0.933 79 D HN 0.242 nan 8.370 nan 0.000 0.499 80 I N 0.649 121.240 120.570 0.035 0.000 2.406 80 I HA -0.147 4.024 4.170 0.002 0.000 0.249 80 I C 2.449 178.575 176.117 0.015 0.000 1.122 80 I CA 0.658 61.967 61.300 0.015 0.000 1.431 80 I CB -0.019 37.965 38.000 -0.028 0.000 1.087 80 I HN -0.065 nan 8.210 nan 0.000 0.424 81 E N 1.033 121.245 120.200 0.020 0.000 2.072 81 E HA -0.208 4.143 4.350 0.002 0.000 0.191 81 E C 2.280 178.898 176.600 0.030 0.000 0.985 81 E CA 1.780 58.196 56.400 0.025 0.000 0.801 81 E CB 0.141 29.875 29.700 0.058 0.000 0.750 81 E HN 0.496 nan 8.360 nan 0.000 0.452 82 S N -1.454 114.273 115.700 0.045 0.000 2.336 82 S HA 0.109 4.580 4.470 0.002 0.000 0.216 82 S C 1.694 176.328 174.600 0.056 0.000 1.032 82 S CA 1.028 59.258 58.200 0.050 0.000 0.973 82 S CB 0.429 63.664 63.200 0.059 0.000 0.888 82 S HN 0.463 nan 8.310 nan 0.000 0.455 83 G N -0.259 108.589 108.800 0.080 0.000 3.246 83 G HA2 -0.125 3.836 3.960 0.002 0.000 0.218 83 G HA3 -0.125 3.836 3.960 0.002 0.000 0.218 83 G C 0.549 175.500 174.900 0.084 0.000 0.978 83 G CA 0.108 45.246 45.100 0.063 0.000 0.825 83 G HN 0.426 nan 8.290 nan 0.000 0.546 84 F N 1.683 121.630 119.950 -0.005 0.000 2.202 84 F HA 0.238 4.766 4.527 0.001 0.000 0.301 84 F C 1.238 177.036 175.800 -0.003 0.000 1.082 84 F CA 1.837 59.836 58.000 -0.003 0.000 1.313 84 F CB 0.333 39.332 39.000 -0.002 0.000 1.024 84 F HN 0.209 nan 8.300 nan 0.000 0.495 85 Q N 2.095 121.943 119.800 0.081 0.000 2.303 85 Q HA 0.181 4.522 4.340 0.002 0.000 0.257 85 Q C -0.758 175.218 176.000 -0.041 0.000 0.941 85 Q CA -0.434 55.370 55.803 0.001 0.000 0.931 85 Q CB 1.009 29.802 28.738 0.092 0.000 1.215 85 Q HN 0.244 nan 8.270 nan 0.000 0.437 86 K N 3.107 123.456 120.400 -0.085 0.000 2.297 86 K HA 0.362 4.683 4.320 0.002 0.000 0.286 86 K C -1.178 175.402 176.600 -0.033 0.000 1.053 86 K CA -0.520 55.728 56.287 -0.065 0.000 0.940 86 K CB 0.680 33.126 32.500 -0.090 0.000 1.019 86 K HN 0.480 nan 8.250 nan 0.000 0.475 87 V N 4.967 124.869 119.914 -0.019 0.000 2.333 87 V HA 0.081 4.202 4.120 0.002 0.000 0.274 87 V C 0.140 176.223 176.094 -0.018 0.000 1.028 87 V CA -0.288 62.009 62.300 -0.004 0.000 0.851 87 V CB 1.035 32.867 31.823 0.014 0.000 1.000 87 V HN 0.953 nan 8.190 nan 0.000 0.456 88 D N 3.332 123.713 120.400 -0.031 0.000 2.455 88 D HA 0.358 4.999 4.640 0.002 0.000 0.228 88 D C 0.864 177.136 176.300 -0.046 0.000 1.070 88 D CA 0.625 54.600 54.000 -0.041 0.000 0.881 88 D CB 0.628 41.396 40.800 -0.054 0.000 1.087 88 D HN 0.671 nan 8.370 nan 0.000 0.498 89 A N 0.227 123.013 122.820 -0.056 0.000 2.320 89 A HA 0.606 4.927 4.320 0.002 0.000 0.334 89 A C -0.235 177.339 177.584 -0.017 0.000 1.147 89 A CA -0.632 51.366 52.037 -0.065 0.000 0.820 89 A CB 1.061 19.976 19.000 -0.141 0.000 1.218 89 A HN 0.158 nan 8.150 nan 0.000 0.482 90 R N 0.704 121.212 120.500 0.013 0.000 2.389 90 R HA 0.454 4.795 4.340 0.002 0.000 0.295 90 R C -1.170 175.232 176.300 0.170 0.000 1.075 90 R CA 0.004 56.158 56.100 0.091 0.000 1.005 90 R CB 0.015 30.357 30.300 0.069 0.000 0.987 90 R HN 0.770 nan 8.270 nan 0.000 0.452 91 C N 4.181 123.558 119.300 0.128 0.000 2.779 91 C HA 0.545 5.006 4.460 0.002 0.000 0.314 91 C C -0.790 174.013 174.990 -0.310 0.000 1.231 91 C CA -0.937 58.004 59.018 -0.128 0.000 1.652 91 C CB 1.655 29.172 27.740 -0.372 0.000 2.198 91 C HN 0.731 nan 8.230 nan 0.000 0.483 92 L N 2.361 123.126 121.223 -0.764 0.000 2.471 92 L HA 0.515 4.856 4.340 0.002 0.000 0.263 92 L C -1.622 174.918 176.870 -0.550 0.000 0.985 92 L CA -0.065 54.328 54.840 -0.746 0.000 0.868 92 L CB 0.465 41.653 42.059 -1.453 0.000 1.203 92 L HN 0.668 nan 8.230 nan 0.000 0.429 93 F N 5.057 124.905 119.950 -0.170 0.000 2.404 93 F HA 0.494 5.021 4.527 0.001 0.000 0.345 93 F C 0.443 176.321 175.800 0.130 0.000 1.110 93 F CA -0.297 57.684 58.000 -0.030 0.000 1.130 93 F CB 1.221 40.160 39.000 -0.103 0.000 1.129 93 F HN 0.195 nan 8.300 nan 0.000 0.500 94 I N 4.894 125.665 120.570 0.336 0.000 2.466 94 I HA 0.361 4.532 4.170 0.002 0.000 0.289 94 I C -0.753 175.528 176.117 0.274 0.000 1.026 94 I CA -0.535 60.949 61.300 0.307 0.000 1.078 94 I CB 2.129 40.252 38.000 0.204 0.000 1.249 94 I HN 0.434 nan 8.210 nan 0.000 0.429 95 I N 5.335 126.019 120.570 0.191 0.000 2.337 95 I HA 0.291 4.462 4.170 0.002 0.000 0.285 95 I C 1.198 177.343 176.117 0.046 0.000 1.041 95 I CA -0.057 61.273 61.300 0.050 0.000 1.199 95 I CB 1.747 39.651 38.000 -0.160 0.000 1.370 95 I HN 0.780 nan 8.210 nan 0.000 0.470 96 A N 4.731 127.585 122.820 0.056 0.000 1.929 96 A HA -0.129 4.192 4.320 0.002 0.000 0.216 96 A C 1.186 178.795 177.584 0.041 0.000 1.176 96 A CA 1.454 53.502 52.037 0.019 0.000 0.628 96 A CB -0.106 18.881 19.000 -0.021 0.000 0.816 96 A HN 0.708 nan 8.150 nan 0.000 0.444 97 H N -1.015 118.035 119.070 -0.034 0.000 2.439 97 H HA 0.268 4.825 4.556 0.002 0.000 0.228 97 H C -2.221 173.085 175.328 -0.037 0.000 1.423 97 H CA -2.257 53.774 56.048 -0.029 0.000 1.386 97 H CB 0.801 30.558 29.762 -0.007 0.000 1.641 97 H HN 0.181 nan 8.280 nan 0.000 0.508 98 P HA -0.198 nan 4.420 nan 0.000 0.216 98 P C 1.454 178.727 177.300 -0.045 0.000 1.150 98 P CA 1.109 64.206 63.100 -0.005 0.000 0.843 98 P CB 0.703 32.389 31.700 -0.024 0.000 0.787 99 E N 0.627 120.833 120.200 0.010 0.000 2.153 99 E HA -0.133 4.218 4.350 0.002 0.000 0.194 99 E C 2.083 178.539 176.600 -0.240 0.000 0.988 99 E CA 1.616 57.977 56.400 -0.065 0.000 0.811 99 E CB -0.100 29.624 29.700 0.040 0.000 0.746 99 E HN 0.307 nan 8.360 nan 0.000 0.466 100 S N -0.845 114.539 115.700 -0.527 0.000 2.414 100 S HA -0.066 4.405 4.470 0.002 0.000 0.227 100 S C 2.025 176.436 174.600 -0.316 0.000 1.022 100 S CA 1.164 59.029 58.200 -0.557 0.000 0.958 100 S CB -0.266 62.383 63.200 -0.919 0.000 0.797 100 S HN 0.134 nan 8.310 nan 0.000 0.493 101 T N 3.152 117.565 114.554 -0.234 0.000 2.746 101 T HA 0.128 4.479 4.350 0.002 0.000 0.267 101 T C 1.624 176.196 174.700 -0.214 0.000 1.039 101 T CA 1.378 63.388 62.100 -0.149 0.000 1.142 101 T CB -0.530 68.284 68.868 -0.089 0.000 0.866 101 T HN 0.323 nan 8.240 nan 0.000 0.444 102 L N 0.558 121.637 121.223 -0.239 0.000 2.275 102 L HA 0.030 4.371 4.340 0.002 0.000 0.215 102 L C 2.461 178.975 176.870 -0.593 0.000 1.119 102 L CA 0.709 55.360 54.840 -0.315 0.000 0.790 102 L CB -0.391 41.560 42.059 -0.180 0.000 0.919 102 L HN 0.212 nan 8.230 nan 0.000 0.443 103 A N -2.341 120.191 122.820 -0.479 0.000 2.345 103 A HA 0.041 4.362 4.320 0.002 0.000 0.225 103 A C 0.478 177.824 177.584 -0.397 0.000 1.243 103 A CA -0.303 51.472 52.037 -0.437 0.000 0.875 103 A CB -0.442 18.415 19.000 -0.238 0.000 0.929 103 A HN 0.557 nan 8.150 nan 0.000 0.502 104 H N -0.341 118.673 119.070 -0.093 0.000 2.776 104 H HA -0.154 4.403 4.556 0.002 0.000 0.300 104 H C 0.374 175.635 175.328 -0.112 0.000 1.161 104 H CA 1.453 57.449 56.048 -0.088 0.000 1.147 104 H CB -2.237 27.483 29.762 -0.070 0.000 1.366 104 H HN 0.487 nan 8.280 nan 0.000 0.397 105 T N -1.533 112.959 114.554 -0.104 0.000 2.930 105 T HA 0.457 4.808 4.350 0.002 0.000 0.290 105 T C 1.390 175.982 174.700 -0.180 0.000 1.052 105 T CA -0.415 61.587 62.100 -0.163 0.000 1.017 105 T CB 2.620 71.357 68.868 -0.220 0.000 1.137 105 T HN 0.391 nan 8.240 nan 0.000 0.511 106 R N 0.514 120.861 120.500 -0.255 0.000 2.073 106 R HA 0.139 4.480 4.340 0.002 0.000 0.229 106 R C -0.075 176.220 176.300 -0.008 0.000 1.120 106 R CA 1.317 57.306 56.100 -0.185 0.000 0.967 106 R CB -0.012 30.101 30.300 -0.312 0.000 0.862 106 R HN 0.603 nan 8.270 nan 0.000 0.436 107 F N -4.242 115.677 119.950 -0.052 0.000 2.713 107 F HA 0.309 4.837 4.527 0.002 0.000 0.311 107 F C -0.189 175.597 175.800 -0.024 0.000 1.141 107 F CA -1.189 56.815 58.000 0.005 0.000 0.939 107 F CB 0.724 39.766 39.000 0.069 0.000 1.325 107 F HN -0.298 nan 8.300 nan 0.000 0.453 108 L N -0.320 121.114 121.223 0.352 0.000 2.221 108 L HA 0.341 4.682 4.340 0.002 0.000 0.202 108 L C 1.425 178.472 176.870 0.294 0.000 1.074 108 L CA 1.000 55.962 54.840 0.204 0.000 0.795 108 L CB -0.050 42.093 42.059 0.141 0.000 0.960 108 L HN 0.817 nan 8.230 nan 0.000 0.458 109 E N -1.130 119.268 120.200 0.330 0.000 2.406 109 E HA 0.134 4.485 4.350 0.002 0.000 0.204 109 E C 0.101 176.729 176.600 0.047 0.000 0.820 109 E CA -0.003 56.511 56.400 0.189 0.000 1.136 109 E CB 1.219 30.964 29.700 0.075 0.000 1.129 109 E HN 0.163 nan 8.360 nan 0.000 0.530 110 E N 0.701 120.790 120.200 -0.185 0.000 2.366 110 E HA 0.161 4.512 4.350 0.002 0.000 0.278 110 E C -1.325 174.752 176.600 -0.872 0.000 0.923 110 E CA -0.763 55.237 56.400 -0.665 0.000 0.761 110 E CB 1.188 30.677 29.700 -0.351 0.000 1.231 110 E HN -0.109 nan 8.360 nan 0.000 0.443 111 N N 3.678 121.655 118.700 -1.204 0.000 2.417 111 N HA -0.074 4.667 4.740 0.002 0.000 0.272 111 N C 0.733 176.147 175.510 -0.160 0.000 1.304 111 N CA 0.126 52.868 53.050 -0.513 0.000 0.906 111 N CB 0.740 39.062 38.487 -0.275 0.000 1.135 111 N HN 0.621 nan 8.380 nan 0.000 0.483 112 L N 4.488 125.728 121.223 0.029 0.000 2.131 112 L HA -0.039 4.302 4.340 0.002 0.000 0.210 112 L C 1.224 178.109 176.870 0.024 0.000 1.092 112 L CA 1.612 56.425 54.840 -0.045 0.000 0.759 112 L CB -0.803 41.260 42.059 0.007 0.000 0.903 112 L HN 0.562 nan 8.230 nan 0.000 0.435 113 N N 0.383 119.183 118.700 0.166 0.000 2.421 113 N HA -0.037 4.704 4.740 0.002 0.000 0.201 113 N C 0.743 176.388 175.510 0.225 0.000 1.198 113 N CA 0.288 53.496 53.050 0.262 0.000 0.838 113 N CB -0.117 38.481 38.487 0.186 0.000 1.011 113 N HN 0.609 nan 8.380 nan 0.000 0.463 114 R N -1.095 119.448 120.500 0.072 0.000 2.616 114 R HA 0.267 4.608 4.340 0.002 0.000 0.427 114 R C -0.093 176.120 176.300 -0.144 0.000 1.030 114 R CA -0.078 56.030 56.100 0.013 0.000 1.133 114 R CB -0.342 29.942 30.300 -0.027 0.000 1.444 114 R HN 0.080 nan 8.270 nan 0.000 0.578 115 L N 0.045 121.105 121.223 -0.272 0.000 2.906 115 L HA 0.408 4.749 4.340 0.002 0.000 0.255 115 L C 0.249 176.860 176.870 -0.431 0.000 1.166 115 L CA -0.138 54.321 54.840 -0.634 0.000 0.977 115 L CB 0.235 41.842 42.059 -0.754 0.000 1.313 115 L HN 0.114 nan 8.230 nan 0.000 0.549 116 F N 0.276 120.297 119.950 0.118 0.000 2.765 116 F HA 0.031 4.559 4.527 0.001 0.000 0.302 116 F C 1.533 177.676 175.800 0.571 0.000 1.111 116 F CA -0.642 57.529 58.000 0.284 0.000 1.359 116 F CB -0.035 39.205 39.000 0.399 0.000 1.097 116 F HN 0.181 nan 8.300 nan 0.000 0.577 117 D N 0.293 121.028 120.400 0.560 0.000 2.433 117 D HA 0.005 4.646 4.640 0.002 0.000 0.255 117 D C 0.027 176.567 176.300 0.400 0.000 1.226 117 D CA -0.271 54.021 54.000 0.486 0.000 1.015 117 D CB 0.521 41.393 40.800 0.121 0.000 1.091 117 D HN 0.277 nan 8.370 nan 0.000 0.527 118 E N -0.453 119.927 120.200 0.300 0.000 2.434 118 E HA 0.165 4.516 4.350 0.002 0.000 0.243 118 E C -0.280 176.349 176.600 0.049 0.000 1.250 118 E CA -0.200 56.314 56.400 0.190 0.000 1.568 118 E CB 0.360 30.184 29.700 0.207 0.000 1.435 118 E HN 0.224 nan 8.360 nan 0.000 0.432 119 K N 0.874 121.235 120.400 -0.065 0.000 2.295 119 K HA 0.316 4.637 4.320 0.002 0.000 0.239 119 K C -0.175 176.183 176.600 -0.402 0.000 0.991 119 K CA -0.790 55.377 56.287 -0.200 0.000 0.845 119 K CB 1.849 34.219 32.500 -0.216 0.000 1.197 119 K HN 0.058 nan 8.250 nan 0.000 0.441 120 E N 1.795 121.810 120.200 -0.310 0.000 2.360 120 E HA 0.075 4.427 4.350 0.002 0.000 0.269 120 E C -0.517 175.836 176.600 -0.411 0.000 1.022 120 E CA 0.061 56.301 56.400 -0.267 0.000 0.887 120 E CB 0.507 30.133 29.700 -0.123 0.000 0.990 120 E HN 0.305 nan 8.360 nan 0.000 0.426 121 H N 1.280 120.333 119.070 -0.029 0.000 2.747 121 H HA 0.238 4.795 4.556 0.002 0.000 0.371 121 H C -0.217 175.083 175.328 -0.046 0.000 1.161 121 H CA -0.732 55.288 56.048 -0.047 0.000 1.167 121 H CB 1.422 31.142 29.762 -0.071 0.000 1.732 121 H HN 0.423 nan 8.280 nan 0.000 0.544 122 E N 2.091 122.346 120.200 0.092 0.000 2.366 122 E HA 0.198 4.549 4.350 0.002 0.000 0.266 122 E C -2.221 174.385 176.600 0.010 0.000 1.051 122 E CA -1.834 54.584 56.400 0.030 0.000 0.884 122 E CB 0.440 30.147 29.700 0.012 0.000 1.006 122 E HN 0.264 nan 8.360 nan 0.000 0.417 123 P HA 0.027 nan 4.420 nan 0.000 0.264 123 P C -0.631 176.653 177.300 -0.026 0.000 1.229 123 P CA 0.348 63.438 63.100 -0.016 0.000 0.780 123 P CB 0.281 31.975 31.700 -0.010 0.000 0.808 124 T N -0.445 114.080 114.554 -0.048 0.000 2.864 124 T HA 0.391 4.742 4.350 0.002 0.000 0.289 124 T C 0.977 175.639 174.700 -0.063 0.000 1.082 124 T CA -0.906 61.163 62.100 -0.050 0.000 1.009 124 T CB 1.795 70.619 68.868 -0.073 0.000 1.234 124 T HN 0.024 nan 8.240 nan 0.000 0.526 125 K N 0.169 120.544 120.400 -0.042 0.000 2.057 125 K HA -0.085 4.236 4.320 0.002 0.000 0.206 125 K C 1.965 178.484 176.600 -0.136 0.000 1.050 125 K CA 1.540 57.795 56.287 -0.054 0.000 0.935 125 K CB -0.167 32.340 32.500 0.012 0.000 0.715 125 K HN 0.593 nan 8.250 nan 0.000 0.439 126 E N 0.969 121.082 120.200 -0.146 0.000 2.153 126 E HA -0.172 4.179 4.350 0.002 0.000 0.194 126 E C 1.709 178.136 176.600 -0.288 0.000 0.988 126 E CA 0.581 56.832 56.400 -0.248 0.000 0.811 126 E CB -0.092 29.498 29.700 -0.183 0.000 0.746 126 E HN 0.086 nan 8.360 nan 0.000 0.466 127 L N 0.180 121.260 121.223 -0.238 0.000 2.093 127 L HA -0.023 4.318 4.340 0.002 0.000 0.208 127 L C 1.994 178.737 176.870 -0.213 0.000 1.085 127 L CA 1.881 56.571 54.840 -0.250 0.000 0.755 127 L CB -0.742 41.218 42.059 -0.164 0.000 0.904 127 L HN 0.108 nan 8.230 nan 0.000 0.435 128 A N -0.423 122.299 122.820 -0.162 0.000 1.930 128 A HA -0.147 4.174 4.320 0.002 0.000 0.217 128 A C 2.255 179.746 177.584 -0.155 0.000 1.175 128 A CA 1.928 53.887 52.037 -0.129 0.000 0.627 128 A CB -0.780 18.163 19.000 -0.094 0.000 0.815 128 A HN 0.503 nan 8.150 nan 0.000 0.443 129 I N -0.424 120.021 120.570 -0.209 0.000 2.315 129 I HA -0.225 3.946 4.170 0.002 0.000 0.248 129 I C 2.936 178.909 176.117 -0.240 0.000 1.117 129 I CA 0.894 62.059 61.300 -0.225 0.000 1.404 129 I CB -0.313 37.495 38.000 -0.319 0.000 1.071 129 I HN 0.352 nan 8.210 nan 0.000 0.419 130 A N 0.555 123.163 122.820 -0.353 0.000 1.902 130 A HA -0.230 4.091 4.320 0.002 0.000 0.217 130 A C 1.962 179.390 177.584 -0.259 0.000 1.181 130 A CA 1.917 53.641 52.037 -0.521 0.000 0.623 130 A CB -0.548 17.850 19.000 -1.002 0.000 0.818 130 A HN 0.332 nan 8.150 nan 0.000 0.443 131 D N -0.723 119.557 120.400 -0.200 0.000 2.178 131 D HA -0.083 4.558 4.640 0.002 0.000 0.201 131 D C 1.855 178.126 176.300 -0.049 0.000 0.980 131 D CA 1.715 55.658 54.000 -0.095 0.000 0.842 131 D CB -0.375 40.383 40.800 -0.070 0.000 0.948 131 D HN 0.404 nan 8.370 nan 0.000 0.472 132 T N 0.888 115.403 114.554 -0.065 0.000 2.851 132 T HA 0.015 4.366 4.350 0.002 0.000 0.262 132 T C 2.246 176.936 174.700 -0.016 0.000 1.043 132 T CA 0.265 62.342 62.100 -0.038 0.000 1.140 132 T CB -0.055 68.782 68.868 -0.051 0.000 0.872 132 T HN 0.100 nan 8.240 nan 0.000 0.446 133 L N 0.667 121.874 121.223 -0.027 0.000 2.083 133 L HA -0.106 4.235 4.340 0.002 0.000 0.209 133 L C 2.590 179.536 176.870 0.127 0.000 1.083 133 L CA 1.353 56.198 54.840 0.008 0.000 0.752 133 L CB -0.468 41.483 42.059 -0.180 0.000 0.899 133 L HN 0.216 nan 8.230 nan 0.000 0.433 134 K N 0.084 120.546 120.400 0.103 0.000 2.147 134 K HA -0.143 4.178 4.320 0.002 0.000 0.205 134 K C 2.061 178.758 176.600 0.163 0.000 1.049 134 K CA 1.118 57.471 56.287 0.110 0.000 0.936 134 K CB -0.170 32.329 32.500 -0.000 0.000 0.722 134 K HN 0.297 nan 8.250 nan 0.000 0.446 135 L N 0.756 122.030 121.223 0.085 0.000 2.109 135 L HA -0.143 4.198 4.340 0.002 0.000 0.207 135 L C 2.287 179.161 176.870 0.007 0.000 1.086 135 L CA 0.863 55.735 54.840 0.054 0.000 0.760 135 L CB -0.485 41.584 42.059 0.016 0.000 0.910 135 L HN 0.151 nan 8.230 nan 0.000 0.437 136 L N -0.785 120.436 121.223 -0.004 0.000 2.017 136 L HA -0.201 4.140 4.340 0.002 0.000 0.208 136 L C 2.600 179.412 176.870 -0.097 0.000 1.073 136 L CA 0.976 55.785 54.840 -0.052 0.000 0.745 136 L CB -0.702 41.345 42.059 -0.020 0.000 0.894 136 L HN 0.066 nan 8.230 nan 0.000 0.432 137 V N 0.046 119.907 119.914 -0.088 0.000 2.287 137 V HA -0.298 3.823 4.120 0.002 0.000 0.248 137 V C 2.773 178.624 176.094 -0.404 0.000 1.053 137 V CA 1.993 64.115 62.300 -0.298 0.000 1.027 137 V CB -0.770 30.998 31.823 -0.092 0.000 0.646 137 V HN 0.510 nan 8.190 nan 0.000 0.447 138 R N 0.363 120.771 120.500 -0.153 0.000 2.073 138 R HA -0.196 4.145 4.340 0.002 0.000 0.234 138 R C 1.892 178.166 176.300 -0.043 0.000 1.134 138 R CA 2.318 58.391 56.100 -0.044 0.000 0.952 138 R CB -0.686 29.725 30.300 0.185 0.000 0.850 138 R HN 0.482 nan 8.270 nan 0.000 0.433 139 D N -0.203 120.169 120.400 -0.047 0.000 2.219 139 D HA -0.130 4.511 4.640 0.002 0.000 0.205 139 D C 1.513 177.794 176.300 -0.032 0.000 0.970 139 D CA 0.782 54.753 54.000 -0.050 0.000 0.851 139 D CB -0.294 40.442 40.800 -0.107 0.000 0.943 139 D HN 0.209 nan 8.370 nan 0.000 0.488 140 F N -0.037 119.756 119.950 -0.260 0.000 2.234 140 F HA -0.115 4.413 4.527 0.001 0.000 0.296 140 F C 1.480 177.149 175.800 -0.219 0.000 1.089 140 F CA 0.912 58.740 58.000 -0.288 0.000 1.343 140 F CB -0.093 38.624 39.000 -0.471 0.000 1.040 140 F HN -0.110 nan 8.300 nan 0.000 0.498 141 Y N 1.128 121.293 120.300 -0.225 0.000 2.511 141 Y HA 0.095 4.647 4.550 0.002 0.000 0.279 141 Y C 0.995 176.794 175.900 -0.167 0.000 1.157 141 Y CA -0.280 57.652 58.100 -0.281 0.000 1.300 141 Y CB -1.469 36.801 38.460 -0.316 0.000 1.052 141 Y HN 0.204 nan 8.280 nan 0.000 0.529 142 Q N 0.522 120.333 119.800 0.017 0.000 2.361 142 Q HA 0.012 4.353 4.340 0.002 0.000 0.276 142 Q C -0.422 175.568 176.000 -0.016 0.000 1.022 142 Q CA 0.287 56.106 55.803 0.027 0.000 0.898 142 Q CB 0.412 29.163 28.738 0.022 0.000 1.246 142 Q HN 0.291 nan 8.270 nan 0.000 0.410 143 D N 0.712 121.108 120.400 -0.006 0.000 2.772 143 D HA -0.149 4.492 4.640 0.002 0.000 0.233 143 D C -0.683 175.591 176.300 -0.043 0.000 1.143 143 D CA 1.721 55.707 54.000 -0.023 0.000 0.700 143 D CB -1.644 39.141 40.800 -0.025 0.000 1.076 143 D HN 0.851 nan 8.370 nan 0.000 0.430 144 T N -3.172 111.357 114.554 -0.042 0.000 2.906 144 T HA 0.570 4.921 4.350 0.002 0.000 0.295 144 T C -0.146 174.518 174.700 -0.060 0.000 1.061 144 T CA -0.951 61.112 62.100 -0.062 0.000 1.000 144 T CB 2.808 71.628 68.868 -0.080 0.000 1.103 144 T HN -0.031 nan 8.240 nan 0.000 0.486 145 E N 2.361 122.523 120.200 -0.063 0.000 2.301 145 E HA 0.235 4.586 4.350 0.002 0.000 0.275 145 E C -1.745 174.794 176.600 -0.102 0.000 1.030 145 E CA -2.243 54.117 56.400 -0.068 0.000 0.852 145 E CB 1.283 30.953 29.700 -0.051 0.000 1.060 145 E HN 0.419 nan 8.360 nan 0.000 0.401 146 P HA -0.236 nan 4.420 nan 0.000 0.215 146 P C 0.634 177.828 177.300 -0.176 0.000 1.163 146 P CA 1.526 64.515 63.100 -0.184 0.000 0.894 146 P CB 0.194 31.790 31.700 -0.173 0.000 0.791 147 K N -1.032 119.297 120.400 -0.119 0.000 2.362 147 K HA -0.117 4.205 4.320 0.002 0.000 0.202 147 K C 1.709 178.283 176.600 -0.043 0.000 1.045 147 K CA 1.789 58.018 56.287 -0.096 0.000 0.936 147 K CB -0.734 31.732 32.500 -0.056 0.000 0.747 147 K HN 0.383 nan 8.250 nan 0.000 0.467 148 T N -2.116 112.427 114.554 -0.019 0.000 3.060 148 T HA 0.081 4.432 4.350 0.002 0.000 0.249 148 T C 0.588 175.400 174.700 0.187 0.000 1.079 148 T CA -0.371 61.790 62.100 0.101 0.000 1.013 148 T CB 0.118 69.013 68.868 0.044 0.000 0.975 148 T HN 0.008 nan 8.240 nan 0.000 0.518 149 R N 1.009 121.485 120.500 -0.040 0.000 2.296 149 R HA 0.387 4.728 4.340 0.002 0.000 0.323 149 R C -1.400 174.880 176.300 -0.033 0.000 1.067 149 R CA -0.434 55.589 56.100 -0.129 0.000 0.946 149 R CB 0.260 30.117 30.300 -0.739 0.000 0.991 149 R HN 0.351 nan 8.270 nan 0.000 0.448 150 W N 1.599 122.931 121.300 0.052 0.000 2.736 150 W HA 0.307 4.968 4.660 0.001 0.000 0.335 150 W C -0.033 176.592 176.519 0.176 0.000 1.059 150 W CA -0.563 56.816 57.345 0.056 0.000 1.226 150 W CB 1.230 30.676 29.460 -0.023 0.000 1.416 150 W HN 0.505 nan 8.180 nan 0.000 0.505 151 H N 3.290 122.481 119.070 0.202 0.000 3.092 151 H HA 0.422 4.980 4.556 0.002 0.000 0.308 151 H C -1.346 174.013 175.328 0.052 0.000 1.047 151 H CA -0.584 55.510 56.048 0.076 0.000 1.466 151 H CB 0.641 30.387 29.762 -0.027 0.000 1.597 151 H HN 0.330 nan 8.280 nan 0.000 0.512 152 L N 4.928 126.336 121.223 0.308 0.000 2.272 152 L HA 0.181 4.522 4.340 0.002 0.000 0.284 152 L C -0.309 176.683 176.870 0.204 0.000 1.045 152 L CA -0.525 54.443 54.840 0.212 0.000 0.842 152 L CB 0.954 43.151 42.059 0.230 0.000 1.224 152 L HN 0.609 nan 8.230 nan 0.000 0.430 153 D N 4.653 125.081 120.400 0.047 0.000 2.428 153 D HA 0.301 4.942 4.640 0.002 0.000 0.221 153 D C -0.334 176.120 176.300 0.257 0.000 1.123 153 D CA -0.236 53.850 54.000 0.142 0.000 0.869 153 D CB 0.733 41.528 40.800 -0.009 0.000 1.032 153 D HN 0.276 nan 8.370 nan 0.000 0.506 154 L N 4.636 126.040 121.223 0.301 0.000 2.315 154 L HA 0.349 4.690 4.340 0.002 0.000 0.283 154 L C 0.836 177.878 176.870 0.287 0.000 1.089 154 L CA -0.248 54.737 54.840 0.242 0.000 0.833 154 L CB 0.460 42.637 42.059 0.196 0.000 1.170 154 L HN 0.392 nan 8.230 nan 0.000 0.442 155 H N 1.811 120.855 119.070 -0.043 0.000 2.995 155 H HA 0.608 5.165 4.556 0.002 0.000 0.305 155 H C -1.011 174.276 175.328 -0.069 0.000 1.510 155 H CA -0.882 55.149 56.048 -0.027 0.000 1.376 155 H CB 2.464 32.218 29.762 -0.014 0.000 1.918 155 H HN 0.510 nan 8.280 nan 0.000 0.709 156 C N 1.009 120.385 119.300 0.127 0.000 2.783 156 C HA 0.556 5.017 4.460 0.002 0.000 0.312 156 C C 0.099 175.142 174.990 0.088 0.000 1.182 156 C CA -0.654 58.381 59.018 0.028 0.000 1.432 156 C CB 1.178 28.926 27.740 0.013 0.000 1.933 156 C HN 0.842 nan 8.230 nan 0.000 0.473 157 A N 2.218 125.076 122.820 0.063 0.000 2.340 157 A HA 0.646 4.968 4.320 0.002 0.000 0.268 157 A C 0.704 178.370 177.584 0.137 0.000 1.100 157 A CA -0.396 51.742 52.037 0.169 0.000 0.803 157 A CB 0.129 19.275 19.000 0.242 0.000 1.043 157 A HN 1.071 nan 8.150 nan 0.000 0.488 158 I N -1.789 118.876 120.570 0.158 0.000 3.875 158 I HA 0.315 4.486 4.170 0.002 0.000 0.329 158 I C 0.446 176.625 176.117 0.103 0.000 1.295 158 I CA -0.069 61.291 61.300 0.101 0.000 1.129 158 I CB -0.349 37.694 38.000 0.073 0.000 1.008 158 I HN 0.452 nan 8.210 nan 0.000 0.413 159 R N 0.548 121.130 120.500 0.137 0.000 2.799 159 R HA 0.611 4.953 4.340 0.002 0.000 0.270 159 R C -0.145 176.229 176.300 0.122 0.000 1.010 159 R CA -0.699 55.468 56.100 0.113 0.000 0.916 159 R CB 1.629 31.994 30.300 0.109 0.000 1.228 159 R HN 0.146 nan 8.270 nan 0.000 0.469 160 G N 0.145 108.999 108.800 0.091 0.000 2.580 160 G HA2 0.480 4.441 3.960 0.002 0.000 0.278 160 G HA3 0.480 4.441 3.960 0.002 0.000 0.278 160 G C -0.489 174.460 174.900 0.083 0.000 1.212 160 G CA -0.048 45.110 45.100 0.098 0.000 0.939 160 G HN 0.601 nan 8.290 nan 0.000 0.513 161 S N -1.626 114.117 115.700 0.071 0.000 2.643 161 S HA 0.283 4.754 4.470 0.002 0.000 0.266 161 S C 0.582 175.139 174.600 -0.071 0.000 1.130 161 S CA -0.269 57.934 58.200 0.004 0.000 0.817 161 S CB 1.557 64.778 63.200 0.034 0.000 1.107 161 S HN 0.690 nan 8.310 nan 0.000 0.471 162 K N -0.026 120.236 120.400 -0.231 0.000 2.097 162 K HA -0.024 4.297 4.320 0.002 0.000 0.205 162 K C -0.084 176.284 176.600 -0.386 0.000 1.050 162 K CA 0.972 57.054 56.287 -0.341 0.000 0.938 162 K CB -0.263 31.933 32.500 -0.507 0.000 0.718 162 K HN 0.678 nan 8.250 nan 0.000 0.442 163 H N 0.333 119.218 119.070 -0.308 0.000 2.820 163 H HA -0.025 4.532 4.556 0.002 0.000 0.278 163 H C 0.106 175.481 175.328 0.079 0.000 1.142 163 H CA -0.248 55.675 56.048 -0.208 0.000 1.346 163 H CB 0.665 30.089 29.762 -0.564 0.000 1.438 163 H HN 0.212 nan 8.280 nan 0.000 0.473 164 Y N 3.597 123.969 120.300 0.121 0.000 2.207 164 Y HA -0.195 4.356 4.550 0.002 0.000 0.287 164 Y C 0.865 176.876 175.900 0.185 0.000 1.156 164 Y CA 1.317 59.496 58.100 0.132 0.000 1.182 164 Y CB 0.496 39.002 38.460 0.078 0.000 0.979 164 Y HN 0.520 nan 8.280 nan 0.000 0.521 165 T N -1.021 113.663 114.554 0.216 0.000 2.886 165 T HA 0.548 4.899 4.350 0.002 0.000 0.292 165 T C -1.094 173.759 174.700 0.255 0.000 1.012 165 T CA -0.529 61.620 62.100 0.083 0.000 0.982 165 T CB 1.544 70.437 68.868 0.043 0.000 1.018 165 T HN 0.289 nan 8.240 nan 0.000 0.451 166 F N 0.014 119.970 119.950 0.010 0.000 2.652 166 F HA 0.809 5.337 4.527 0.002 0.000 0.320 166 F C -0.756 175.105 175.800 0.103 0.000 1.115 166 F CA -1.387 56.638 58.000 0.042 0.000 1.053 166 F CB 0.468 39.483 39.000 0.024 0.000 1.297 166 F HN 0.900 nan 8.300 nan 0.000 0.471 167 A N 1.896 124.826 122.820 0.184 0.000 2.248 167 A HA 0.930 5.252 4.320 0.002 0.000 0.316 167 A C -1.211 176.511 177.584 0.230 0.000 1.101 167 A CA -0.924 51.185 52.037 0.120 0.000 0.875 167 A CB 1.582 20.669 19.000 0.145 0.000 1.207 167 A HN 1.133 nan 8.150 nan 0.000 0.504 168 V N 0.979 120.988 119.914 0.159 0.000 2.445 168 V HA 0.308 4.429 4.120 0.002 0.000 0.283 168 V C 0.136 176.306 176.094 0.126 0.000 1.014 168 V CA -0.436 61.975 62.300 0.185 0.000 0.852 168 V CB 1.121 33.070 31.823 0.210 0.000 1.021 168 V HN 0.895 nan 8.190 nan 0.000 0.435 169 S N 7.675 123.454 115.700 0.131 0.000 2.481 169 S HA 0.403 4.874 4.470 0.002 0.000 0.276 169 S C -1.866 172.803 174.600 0.115 0.000 1.247 169 S CA -0.938 57.324 58.200 0.103 0.000 1.053 169 S CB 0.824 64.081 63.200 0.095 0.000 0.925 169 S HN 0.611 nan 8.310 nan 0.000 0.491 170 P HA 0.191 nan 4.420 nan 0.000 0.272 170 P C -1.021 176.392 177.300 0.189 0.000 1.230 170 P CA -0.528 62.688 63.100 0.194 0.000 0.788 170 P CB 0.469 32.325 31.700 0.261 0.000 0.949 171 K N 0.999 121.539 120.400 0.233 0.000 2.253 171 K HA 0.496 4.817 4.320 0.002 0.000 0.277 171 K C -0.631 176.109 176.600 0.234 0.000 1.053 171 K CA -0.175 56.225 56.287 0.188 0.000 0.892 171 K CB -0.001 32.586 32.500 0.145 0.000 1.102 171 K HN 0.496 nan 8.250 nan 0.000 0.469 172 T N 2.191 116.831 114.554 0.142 0.000 2.868 172 T HA 0.301 4.652 4.350 0.002 0.000 0.306 172 T C 0.490 175.180 174.700 -0.016 0.000 1.224 172 T CA -0.784 61.368 62.100 0.085 0.000 1.012 172 T CB 0.764 69.671 68.868 0.066 0.000 1.221 172 T HN 0.724 nan 8.240 nan 0.000 0.499 173 R N 1.504 121.913 120.500 -0.151 0.000 2.285 173 R HA 0.051 4.392 4.340 0.002 0.000 0.213 173 R C 0.239 176.390 176.300 -0.248 0.000 1.068 173 R CA 0.510 56.486 56.100 -0.206 0.000 1.004 173 R CB -0.421 29.717 30.300 -0.269 0.000 0.873 173 R HN 0.530 nan 8.270 nan 0.000 0.467 174 H N 2.332 121.376 119.070 -0.043 0.000 2.551 174 H HA 0.180 4.737 4.556 0.002 0.000 0.358 174 H C -2.027 173.263 175.328 -0.063 0.000 1.151 174 H CA -2.551 53.456 56.048 -0.069 0.000 1.374 174 H CB 1.004 30.701 29.762 -0.109 0.000 1.473 174 H HN 0.083 nan 8.280 nan 0.000 0.574 175 P HA -0.012 nan 4.420 nan 0.000 0.252 175 P C 0.883 178.157 177.300 -0.043 0.000 1.727 175 P CA 0.005 63.101 63.100 -0.006 0.000 1.134 175 P CB -0.161 31.528 31.700 -0.018 0.000 1.876 176 V N 0.382 120.272 119.914 -0.040 0.000 3.660 176 V HA 0.273 4.394 4.120 0.002 0.000 0.276 176 V C 1.004 177.042 176.094 -0.094 0.000 1.317 176 V CA 0.220 62.464 62.300 -0.095 0.000 1.097 176 V CB -0.674 31.106 31.823 -0.072 0.000 0.863 176 V HN 0.095 nan 8.190 nan 0.000 0.438 177 R N 2.465 122.940 120.500 -0.042 0.000 4.017 177 R HA 0.396 4.737 4.340 0.002 0.000 0.272 177 R C 0.800 177.118 176.300 0.030 0.000 1.516 177 R CA 0.369 56.467 56.100 -0.004 0.000 1.519 177 R CB 0.514 30.820 30.300 0.010 0.000 1.422 177 R HN 0.736 nan 8.270 nan 0.000 0.719 178 S N -0.348 115.334 115.700 -0.030 0.000 2.633 178 S HA 0.063 4.534 4.470 0.002 0.000 0.257 178 S C 1.303 175.952 174.600 0.081 0.000 1.265 178 S CA -0.438 57.754 58.200 -0.014 0.000 0.980 178 S CB 1.138 64.259 63.200 -0.130 0.000 1.017 178 S HN 0.310 nan 8.310 nan 0.000 0.577 179 K N 0.561 120.929 120.400 -0.054 0.000 2.021 179 K HA 0.227 4.548 4.320 0.002 0.000 0.205 179 K C 2.205 178.749 176.600 -0.094 0.000 1.047 179 K CA 1.567 57.671 56.287 -0.306 0.000 0.943 179 K CB -1.300 30.884 32.500 -0.527 0.000 0.725 179 K HN 0.718 nan 8.250 nan 0.000 0.439 180 A N 0.751 123.571 122.820 -0.001 0.000 2.024 180 A HA -0.097 4.224 4.320 0.002 0.000 0.220 180 A C 2.074 179.872 177.584 0.358 0.000 1.164 180 A CA 1.589 53.737 52.037 0.185 0.000 0.643 180 A CB -0.644 18.537 19.000 0.301 0.000 0.806 180 A HN 0.385 nan 8.150 nan 0.000 0.451 181 L N -0.290 121.038 121.223 0.176 0.000 2.049 181 L HA -0.044 4.297 4.340 0.002 0.000 0.203 181 L C 2.388 179.463 176.870 0.341 0.000 1.074 181 L CA 1.878 56.858 54.840 0.234 0.000 0.749 181 L CB -0.624 41.405 42.059 -0.050 0.000 0.907 181 L HN 0.133 nan 8.230 nan 0.000 0.439 182 V N 0.108 120.187 119.914 0.275 0.000 2.453 182 V HA -0.311 3.810 4.120 0.002 0.000 0.252 182 V C 2.251 178.507 176.094 0.270 0.000 1.068 182 V CA 1.930 64.409 62.300 0.298 0.000 1.070 182 V CB -0.935 31.162 31.823 0.457 0.000 0.664 182 V HN 0.457 nan 8.190 nan 0.000 0.461 183 D N -0.621 119.929 120.400 0.251 0.000 2.117 183 D HA -0.146 4.495 4.640 0.002 0.000 0.198 183 D C 1.833 178.267 176.300 0.224 0.000 0.982 183 D CA 1.068 55.183 54.000 0.192 0.000 0.828 183 D CB -0.268 40.616 40.800 0.139 0.000 0.967 183 D HN 0.455 nan 8.370 nan 0.000 0.464 184 F N 1.268 121.326 119.950 0.178 0.000 2.134 184 F HA -0.116 4.412 4.527 0.002 0.000 0.299 184 F C 2.043 177.944 175.800 0.168 0.000 1.097 184 F CA 1.044 59.145 58.000 0.170 0.000 1.264 184 F CB -0.445 38.710 39.000 0.258 0.000 1.001 184 F HN -0.096 nan 8.300 nan 0.000 0.479 185 L N 0.072 121.371 121.223 0.128 0.000 2.013 185 L HA -0.292 4.049 4.340 0.002 0.000 0.212 185 L C 2.270 179.119 176.870 -0.034 0.000 1.073 185 L CA 1.793 56.652 54.840 0.033 0.000 0.753 185 L CB -0.843 41.307 42.059 0.151 0.000 0.890 185 L HN 0.158 nan 8.230 nan 0.000 0.432 186 D N -1.112 119.290 120.400 0.003 0.000 2.084 186 D HA -0.172 4.469 4.640 0.002 0.000 0.196 186 D C 2.294 178.529 176.300 -0.109 0.000 0.985 186 D CA 1.545 55.522 54.000 -0.039 0.000 0.826 186 D CB -0.237 40.560 40.800 -0.005 0.000 0.978 186 D HN 0.120 nan 8.370 nan 0.000 0.456 187 S N -0.011 115.645 115.700 -0.073 0.000 2.440 187 S HA -0.112 4.359 4.470 0.002 0.000 0.238 187 S C 1.730 176.349 174.600 0.032 0.000 1.010 187 S CA 1.188 59.363 58.200 -0.041 0.000 0.972 187 S CB -0.078 63.129 63.200 0.012 0.000 0.774 187 S HN 0.267 nan 8.310 nan 0.000 0.501 188 A N -0.607 122.134 122.820 -0.131 0.000 2.275 188 A HA 0.322 4.643 4.320 0.002 0.000 0.212 188 A C 0.540 178.275 177.584 0.251 0.000 1.201 188 A CA 0.571 52.564 52.037 -0.074 0.000 0.843 188 A CB -0.628 18.075 19.000 -0.495 0.000 0.873 188 A HN 0.684 nan 8.150 nan 0.000 0.492 189 H N -1.739 117.317 119.070 -0.024 0.000 3.179 189 H HA -0.143 4.414 4.556 0.002 0.000 0.250 189 H C 0.006 175.372 175.328 0.063 0.000 1.142 189 H CA 0.610 56.679 56.048 0.034 0.000 1.165 189 H CB -2.055 27.743 29.762 0.059 0.000 1.253 189 H HN 0.400 nan 8.280 nan 0.000 0.325 190 I N 1.852 122.508 120.570 0.143 0.000 2.671 190 I HA -0.084 4.087 4.170 0.002 0.000 0.285 190 I C 1.757 177.934 176.117 0.100 0.000 1.148 190 I CA 0.776 62.154 61.300 0.131 0.000 1.386 190 I CB 0.192 38.261 38.000 0.115 0.000 1.406 190 I HN 0.435 nan 8.210 nan 0.000 0.540 191 E N 4.606 124.875 120.200 0.116 0.000 2.097 191 E HA -0.097 4.255 4.350 0.002 0.000 0.196 191 E C 0.596 177.136 176.600 -0.101 0.000 1.000 191 E CA 1.389 57.826 56.400 0.063 0.000 0.804 191 E CB 0.187 30.006 29.700 0.199 0.000 0.740 191 E HN 0.797 nan 8.360 nan 0.000 0.454 192 A N 0.166 122.910 122.820 -0.126 0.000 2.539 192 A HA 0.562 4.884 4.320 0.002 0.000 0.296 192 A C -1.486 176.199 177.584 0.169 0.000 1.073 192 A CA -0.625 51.364 52.037 -0.079 0.000 0.700 192 A CB 2.367 21.146 19.000 -0.367 0.000 1.296 192 A HN 0.009 nan 8.150 nan 0.000 0.405 193 V N 2.818 122.863 119.914 0.219 0.000 2.483 193 V HA 0.633 4.754 4.120 0.002 0.000 0.297 193 V C -1.025 175.238 176.094 0.281 0.000 1.027 193 V CA -0.631 61.813 62.300 0.240 0.000 0.855 193 V CB 1.237 33.159 31.823 0.165 0.000 0.995 193 V HN 0.919 nan 8.190 nan 0.000 0.424 194 L N 7.051 128.451 121.223 0.295 0.000 2.289 194 L HA 0.587 4.928 4.340 0.002 0.000 0.285 194 L C -0.862 176.121 176.870 0.188 0.000 1.049 194 L CA -0.609 54.381 54.840 0.251 0.000 0.804 194 L CB 1.244 43.448 42.059 0.242 0.000 1.195 194 L HN 0.639 nan 8.230 nan 0.000 0.428 195 L N 4.819 126.136 121.223 0.157 0.000 2.297 195 L HA 0.348 4.689 4.340 0.002 0.000 0.277 195 L C 0.394 177.335 176.870 0.118 0.000 1.040 195 L CA -0.412 54.503 54.840 0.126 0.000 0.867 195 L CB 1.113 43.235 42.059 0.105 0.000 1.244 195 L HN 0.632 nan 8.230 nan 0.000 0.433 196 S N 1.535 117.307 115.700 0.120 0.000 2.560 196 S HA -0.057 4.414 4.470 0.002 0.000 0.276 196 S C 1.022 175.680 174.600 0.096 0.000 1.350 196 S CA 0.004 58.268 58.200 0.106 0.000 1.024 196 S CB 0.276 63.543 63.200 0.110 0.000 0.864 196 S HN 0.872 nan 8.310 nan 0.000 0.536 197 N N -1.187 117.558 118.700 0.076 0.000 2.159 197 N HA 0.123 4.864 4.740 0.002 0.000 0.217 197 N C -0.533 175.008 175.510 0.052 0.000 1.223 197 N CA -0.304 52.785 53.050 0.066 0.000 0.896 197 N CB 0.543 39.061 38.487 0.050 0.000 1.064 197 N HN 0.482 nan 8.380 nan 0.000 0.518 198 S N -0.216 115.513 115.700 0.048 0.000 2.570 198 S HA 0.508 4.979 4.470 0.002 0.000 0.270 198 S C -3.258 171.347 174.600 0.009 0.000 1.149 198 S CA -1.068 57.149 58.200 0.028 0.000 0.837 198 S CB 1.636 64.837 63.200 0.002 0.000 1.124 198 S HN -0.183 nan 8.310 nan 0.000 0.465 199 P HA 0.334 nan 4.420 nan 0.000 0.266 199 P C -0.384 176.646 177.300 -0.451 0.000 1.195 199 P CA 0.101 63.139 63.100 -0.104 0.000 0.768 199 P CB 0.763 32.475 31.700 0.021 0.000 0.838 200 S N 0.718 115.807 115.700 -1.018 0.000 2.795 200 S HA 0.590 5.061 4.470 0.002 0.000 0.308 200 S C 0.309 174.178 174.600 -1.218 0.000 1.098 200 S CA -0.013 57.713 58.200 -0.790 0.000 0.934 200 S CB 0.555 63.559 63.200 -0.326 0.000 1.300 200 S HN 0.409 nan 8.310 nan 0.000 0.566 201 S N 0.367 115.794 115.700 -0.455 0.000 2.952 201 S HA 0.260 4.731 4.470 0.002 0.000 0.251 201 S C 0.162 174.970 174.600 0.348 0.000 1.021 201 S CA -0.060 58.072 58.200 -0.113 0.000 1.067 201 S CB -0.526 62.659 63.200 -0.025 0.000 1.002 201 S HN 0.869 nan 8.310 nan 0.000 0.574 202 T N -1.440 113.339 114.554 0.376 0.000 2.874 202 T HA 0.521 4.872 4.350 0.002 0.000 0.281 202 T C 0.666 175.627 174.700 0.435 0.000 0.994 202 T CA -0.663 61.688 62.100 0.418 0.000 1.015 202 T CB 0.451 69.457 68.868 0.229 0.000 1.028 202 T HN 0.013 nan 8.240 nan 0.000 0.523 203 F N 1.086 120.965 119.950 -0.117 0.000 2.134 203 F HA -0.025 4.503 4.527 0.001 0.000 0.299 203 F C 2.725 178.423 175.800 -0.170 0.000 1.097 203 F CA 1.658 59.258 58.000 -0.667 0.000 1.264 203 F CB -1.072 37.626 39.000 -0.504 0.000 1.001 203 F HN 0.692 nan 8.300 nan 0.000 0.479 204 S N -0.696 114.920 115.700 -0.140 0.000 2.356 204 S HA -0.281 4.190 4.470 0.002 0.000 0.223 204 S C 1.978 176.565 174.600 -0.022 0.000 1.032 204 S CA 1.442 59.443 58.200 -0.331 0.000 1.005 204 S CB -1.022 62.034 63.200 -0.240 0.000 0.867 204 S HN 0.623 nan 8.310 nan 0.000 0.449 205 W N 0.944 122.239 121.300 -0.009 0.000 2.342 205 W HA -0.186 4.476 4.660 0.002 0.000 0.297 205 W C 1.898 178.491 176.519 0.123 0.000 1.213 205 W CA 1.528 58.912 57.345 0.066 0.000 1.251 205 W CB -0.808 28.716 29.460 0.107 0.000 1.136 205 W HN 0.482 nan 8.180 nan 0.000 0.526 206 Y N 1.796 122.065 120.300 -0.052 0.000 2.165 206 Y HA -0.285 4.266 4.550 0.001 0.000 0.286 206 Y C 2.899 178.694 175.900 -0.175 0.000 1.155 206 Y CA 2.997 60.944 58.100 -0.254 0.000 1.164 206 Y CB -0.813 37.719 38.460 0.122 0.000 0.978 206 Y HN 0.067 nan 8.280 nan 0.000 0.513 207 S N -0.417 115.311 115.700 0.047 0.000 2.436 207 S HA -0.009 4.462 4.470 0.002 0.000 0.228 207 S C 2.126 176.710 174.600 -0.027 0.000 1.014 207 S CA 0.514 58.813 58.200 0.166 0.000 0.950 207 S CB -0.698 62.715 63.200 0.355 0.000 0.784 207 S HN 0.458 nan 8.310 nan 0.000 0.504 208 A N 1.971 124.702 122.820 -0.148 0.000 1.872 208 A HA 0.040 4.361 4.320 0.002 0.000 0.214 208 A C 2.181 179.634 177.584 -0.217 0.000 1.187 208 A CA 1.587 53.528 52.037 -0.160 0.000 0.614 208 A CB -0.851 18.092 19.000 -0.096 0.000 0.826 208 A HN 0.537 nan 8.150 nan 0.000 0.442 209 E N 0.735 120.666 120.200 -0.449 0.000 2.150 209 E HA -0.103 4.248 4.350 0.002 0.000 0.193 209 E C 1.347 177.715 176.600 -0.387 0.000 0.985 209 E CA 1.631 57.779 56.400 -0.420 0.000 0.814 209 E CB -0.180 28.931 29.700 -0.981 0.000 0.752 209 E HN 0.610 nan 8.360 nan 0.000 0.466 210 N N -1.278 117.043 118.700 -0.632 0.000 2.250 210 N HA 0.023 4.764 4.740 0.002 0.000 0.190 210 N C 0.011 174.895 175.510 -1.044 0.000 1.116 210 N CA 0.313 52.875 53.050 -0.813 0.000 0.881 210 N CB 0.534 38.366 38.487 -1.092 0.000 1.006 210 N HN 0.235 nan 8.380 nan 0.000 0.491 211 Y N -0.251 119.806 120.300 -0.405 0.000 2.666 211 Y HA 0.207 4.758 4.550 0.002 0.000 0.260 211 Y C 0.672 176.271 175.900 -0.501 0.000 1.089 211 Y CA -0.364 57.500 58.100 -0.393 0.000 1.246 211 Y CB 0.430 38.731 38.460 -0.266 0.000 1.353 211 Y HN -0.202 nan 8.280 nan 0.000 0.558 212 S N 0.126 115.564 115.700 -0.437 0.000 3.445 212 S HA -0.235 4.236 4.470 0.002 0.000 0.319 212 S C 0.746 175.175 174.600 -0.284 0.000 1.209 212 S CA 0.362 58.331 58.200 -0.386 0.000 0.934 212 S CB -1.667 61.255 63.200 -0.463 0.000 0.999 212 S HN 0.569 nan 8.310 nan 0.000 0.582 213 A N 0.856 123.513 122.820 -0.272 0.000 2.366 213 A HA 0.443 4.764 4.320 0.002 0.000 0.249 213 A C 0.721 178.160 177.584 -0.241 0.000 1.084 213 A CA -0.116 51.751 52.037 -0.283 0.000 0.794 213 A CB 0.224 19.102 19.000 -0.202 0.000 1.034 213 A HN 0.291 nan 8.150 nan 0.000 0.491 214 Q N 0.637 120.207 119.800 -0.383 0.000 2.489 214 Q HA 0.343 4.684 4.340 0.002 0.000 0.231 214 Q C 0.044 175.931 176.000 -0.188 0.000 1.273 214 Q CA 0.341 55.867 55.803 -0.462 0.000 0.898 214 Q CB -0.068 27.974 28.738 -1.160 0.000 1.545 214 Q HN 0.673 nan 8.270 nan 0.000 0.538 215 A N 3.505 126.267 122.820 -0.097 0.000 2.312 215 A HA 0.835 5.156 4.320 0.002 0.000 0.326 215 A C -0.482 177.085 177.584 -0.029 0.000 1.172 215 A CA -0.489 51.517 52.037 -0.051 0.000 0.821 215 A CB 0.935 19.887 19.000 -0.079 0.000 1.166 215 A HN 0.654 nan 8.150 nan 0.000 0.493 216 L N 1.151 122.349 121.223 -0.042 0.000 2.505 216 L HA 0.478 4.819 4.340 0.002 0.000 0.259 216 L C -0.189 176.648 176.870 -0.054 0.000 0.952 216 L CA -0.523 54.325 54.840 0.013 0.000 0.840 216 L CB 2.781 44.920 42.059 0.134 0.000 1.358 216 L HN 0.788 nan 8.230 nan 0.000 0.409 220 L N 1.842 122.872 121.223 -0.322 0.000 2.288 220 L HA 0.583 4.924 4.340 0.002 0.000 0.283 220 L C 1.183 177.820 176.870 -0.389 0.000 1.072 220 L CA 0.775 55.388 54.840 -0.379 0.000 0.862 220 L CB 0.593 42.386 42.059 -0.444 0.000 1.245 220 L HN 0.751 nan 8.230 nan 0.000 0.432 221 G N 2.975 111.366 108.800 -0.683 0.000 2.593 221 G HA2 -0.180 3.781 3.960 0.002 0.000 0.237 221 G HA3 -0.180 3.781 3.960 0.002 0.000 0.237 221 G C -0.094 174.613 174.900 -0.321 0.000 1.312 221 G CA -0.707 43.880 45.100 -0.855 0.000 0.896 221 G HN 0.438 nan 8.290 nan 0.000 0.574 222 R N -1.198 119.240 120.500 -0.104 0.000 2.797 222 R HA 0.685 5.026 4.340 0.002 0.000 0.251 222 R C 0.151 176.463 176.300 0.020 0.000 1.107 222 R CA -0.809 55.300 56.100 0.014 0.000 1.084 222 R CB 0.717 31.070 30.300 0.088 0.000 1.205 222 R HN 0.602 nan 8.270 nan 0.000 0.515 223 V N 0.955 120.888 119.914 0.033 0.000 2.555 223 V HA 0.541 4.662 4.120 0.002 0.000 0.286 223 V C 0.350 176.457 176.094 0.021 0.000 1.044 223 V CA 0.049 62.364 62.300 0.024 0.000 1.026 223 V CB 0.913 32.748 31.823 0.020 0.000 0.981 223 V HN 0.913 nan 8.190 nan 0.000 0.480 224 A N 5.267 128.097 122.820 0.017 0.000 2.601 224 A HA 0.762 5.083 4.320 0.002 0.000 0.291 224 A C -0.667 176.921 177.584 0.007 0.000 1.075 224 A CA -0.952 51.091 52.037 0.010 0.000 0.671 224 A CB 1.337 20.349 19.000 0.020 0.000 1.277 224 A HN 0.699 nan 8.150 nan 0.000 0.417 225 R N -0.073 120.423 120.500 -0.006 0.000 2.543 225 R HA 0.548 4.889 4.340 0.002 0.000 0.268 225 R C -0.364 175.938 176.300 0.003 0.000 1.067 225 R CA -0.576 55.523 56.100 -0.002 0.000 1.142 225 R CB 0.614 30.888 30.300 -0.043 0.000 1.110 225 R HN 0.637 nan 8.270 nan 0.000 0.549 226 I N 1.707 122.283 120.570 0.010 0.000 2.668 226 I HA -0.084 4.087 4.170 0.002 0.000 0.285 226 I C 1.298 177.414 176.117 -0.002 0.000 1.168 226 I CA 1.268 62.572 61.300 0.005 0.000 1.424 226 I CB 0.348 38.350 38.000 0.002 0.000 1.377 226 I HN 1.019 nan 8.210 nan 0.000 0.560 227 G N 4.672 113.472 108.800 0.000 0.000 2.195 227 G HA2 -0.250 3.711 3.960 0.002 0.000 0.246 227 G HA3 -0.250 3.711 3.960 0.002 0.000 0.246 227 G C 0.381 175.279 174.900 -0.003 0.000 0.984 227 G CA -0.005 45.093 45.100 -0.003 0.000 0.633 227 G HN 0.726 nan 8.290 nan 0.000 0.525 228 E N 0.374 120.574 120.200 -0.001 0.000 2.734 228 E HA 0.182 4.533 4.350 0.002 0.000 0.211 228 E C 0.192 176.800 176.600 0.013 0.000 0.991 228 E CA -0.540 55.859 56.400 -0.001 0.000 1.065 228 E CB 0.436 30.128 29.700 -0.014 0.000 1.047 228 E HN 0.367 nan 8.360 nan 0.000 0.470 229 N N 0.896 119.609 118.700 0.022 0.000 2.458 229 N HA 0.324 5.065 4.740 0.002 0.000 0.271 229 N C -0.334 175.207 175.510 0.050 0.000 1.210 229 N CA -0.178 52.896 53.050 0.040 0.000 0.978 229 N CB 1.488 39.999 38.487 0.041 0.000 1.206 229 N HN 0.059 nan 8.380 nan 0.000 0.536 230 A N 1.606 124.475 122.820 0.081 0.000 3.293 230 A HA 0.187 4.508 4.320 0.002 0.000 0.282 230 A C 1.096 178.741 177.584 0.101 0.000 1.394 230 A CA -0.309 51.780 52.037 0.087 0.000 1.118 230 A CB -0.608 18.462 19.000 0.118 0.000 1.133 230 A HN 0.498 nan 8.150 nan 0.000 0.627 231 L N 0.709 121.977 121.223 0.076 0.000 2.263 231 L HA -0.207 4.134 4.340 0.002 0.000 0.216 231 L C 2.305 179.222 176.870 0.078 0.000 1.111 231 L CA 2.247 57.135 54.840 0.079 0.000 0.773 231 L CB -0.399 41.695 42.059 0.059 0.000 0.906 231 L HN 0.762 nan 8.230 nan 0.000 0.439 232 D N -0.956 119.479 120.400 0.058 0.000 2.219 232 D HA -0.227 4.414 4.640 0.002 0.000 0.205 232 D C 1.680 178.007 176.300 0.045 0.000 0.970 232 D CA 0.822 54.846 54.000 0.040 0.000 0.851 232 D CB -0.239 40.571 40.800 0.017 0.000 0.943 232 D HN 0.369 nan 8.370 nan 0.000 0.488 233 R N -0.466 120.077 120.500 0.071 0.000 2.320 233 R HA 0.186 4.527 4.340 0.002 0.000 0.211 233 R C 0.533 176.939 176.300 0.177 0.000 0.931 233 R CA -0.097 56.051 56.100 0.081 0.000 1.071 233 R CB 0.294 30.591 30.300 -0.004 0.000 1.025 233 R HN 0.092 nan 8.270 nan 0.000 0.495 234 L N -0.387 120.931 121.223 0.159 0.000 3.069 234 L HA 0.079 4.420 4.340 0.002 0.000 0.271 234 L C 1.756 178.728 176.870 0.170 0.000 1.201 234 L CA 0.498 55.448 54.840 0.183 0.000 1.015 234 L CB 0.656 42.817 42.059 0.171 0.000 1.371 234 L HN 0.077 nan 8.230 nan 0.000 0.574 235 T N -3.371 111.240 114.554 0.095 0.000 2.849 235 T HA -0.187 4.164 4.350 0.002 0.000 0.270 235 T C 1.914 176.626 174.700 0.019 0.000 1.066 235 T CA 1.284 63.419 62.100 0.058 0.000 1.130 235 T CB -0.093 68.787 68.868 0.021 0.000 0.864 235 T HN 0.228 nan 8.240 nan 0.000 0.481 236 A N 1.075 123.874 122.820 -0.035 0.000 1.854 236 A HA 0.191 4.512 4.320 0.002 0.000 0.214 236 A C 2.015 179.597 177.584 -0.004 0.000 1.192 236 A CA 1.189 53.117 52.037 -0.182 0.000 0.611 236 A CB -1.138 17.557 19.000 -0.508 0.000 0.832 236 A HN 0.492 nan 8.150 nan 0.000 0.442 237 F N 1.328 121.262 119.950 -0.027 0.000 2.095 237 F HA -0.219 4.309 4.527 0.002 0.000 0.298 237 F C 1.874 177.717 175.800 0.073 0.000 1.104 237 F CA 2.273 60.284 58.000 0.019 0.000 1.232 237 F CB -0.463 38.568 39.000 0.052 0.000 0.987 237 F HN 0.383 nan 8.300 nan 0.000 0.475 238 D N 0.249 120.747 120.400 0.163 0.000 2.108 238 D HA -0.263 4.378 4.640 0.002 0.000 0.190 238 D C 2.202 178.499 176.300 -0.005 0.000 0.995 238 D CA 1.929 55.980 54.000 0.085 0.000 0.834 238 D CB -0.500 40.391 40.800 0.151 0.000 0.967 238 D HN 0.292 nan 8.370 nan 0.000 0.446 239 L N 0.379 121.612 121.223 0.016 0.000 2.013 239 L HA -0.125 4.216 4.340 0.002 0.000 0.212 239 L C 2.259 179.128 176.870 -0.001 0.000 1.073 239 L CA 2.362 57.213 54.840 0.019 0.000 0.753 239 L CB -1.033 41.037 42.059 0.018 0.000 0.890 239 L HN 0.162 nan 8.230 nan 0.000 0.432 240 A N -0.704 122.096 122.820 -0.033 0.000 1.865 240 A HA -0.267 4.054 4.320 0.002 0.000 0.217 240 A C 2.269 179.899 177.584 0.075 0.000 1.191 240 A CA 2.156 54.188 52.037 -0.008 0.000 0.623 240 A CB -1.217 17.704 19.000 -0.133 0.000 0.826 240 A HN 0.493 nan 8.150 nan 0.000 0.444 241 L N -0.489 120.703 121.223 -0.051 0.000 2.127 241 L HA -0.176 4.165 4.340 0.002 0.000 0.211 241 L C 2.408 179.265 176.870 -0.022 0.000 1.089 241 L CA 1.805 56.623 54.840 -0.035 0.000 0.757 241 L CB -0.427 41.459 42.059 -0.288 0.000 0.899 241 L HN 0.247 nan 8.230 nan 0.000 0.434 242 R N 0.005 120.502 120.500 -0.005 0.000 2.081 242 R HA -0.066 4.275 4.340 0.002 0.000 0.235 242 R C 1.980 178.275 176.300 -0.008 0.000 1.131 242 R CA 1.366 57.476 56.100 0.017 0.000 0.960 242 R CB -1.358 28.967 30.300 0.042 0.000 0.856 242 R HN 0.528 nan 8.270 nan 0.000 0.436 243 N N 1.107 119.805 118.700 -0.003 0.000 2.244 243 N HA -0.128 4.614 4.740 0.002 0.000 0.183 243 N C 1.805 177.284 175.510 -0.052 0.000 1.016 243 N CA 0.556 53.597 53.050 -0.016 0.000 0.866 243 N CB -0.233 38.260 38.487 0.011 0.000 0.980 243 N HN 0.084 nan 8.380 nan 0.000 0.430 244 L N 1.192 122.373 121.223 -0.070 0.000 2.083 244 L HA 0.024 4.365 4.340 0.002 0.000 0.209 244 L C 1.866 178.599 176.870 -0.228 0.000 1.083 244 L CA 1.217 55.925 54.840 -0.220 0.000 0.752 244 L CB -0.220 41.611 42.059 -0.379 0.000 0.899 244 L HN 0.063 nan 8.230 nan 0.000 0.433 245 I N -0.736 119.753 120.570 -0.135 0.000 2.480 245 I HA -0.033 4.138 4.170 0.002 0.000 0.251 245 I C 1.439 177.515 176.117 -0.069 0.000 1.124 245 I CA 0.770 62.016 61.300 -0.089 0.000 1.444 245 I CB -0.346 37.653 38.000 -0.002 0.000 1.098 245 I HN 0.239 nan 8.210 nan 0.000 0.428 246 A N 1.574 124.358 122.820 -0.061 0.000 3.293 246 A HA 0.186 4.507 4.320 0.002 0.000 0.282 246 A C 0.498 178.043 177.584 -0.065 0.000 1.394 246 A CA -0.314 51.687 52.037 -0.060 0.000 1.118 246 A CB -0.666 18.296 19.000 -0.064 0.000 1.133 246 A HN 0.342 nan 8.150 nan 0.000 0.627 254 S N 0.213 115.888 115.700 -0.042 0.000 2.584 254 S HA 0.561 5.032 4.470 0.002 0.000 0.280 254 S C -0.781 173.773 174.600 -0.076 0.000 1.162 254 S CA -0.785 57.351 58.200 -0.107 0.000 0.951 254 S CB 1.317 64.424 63.200 -0.156 0.000 1.108 254 S HN 0.208 nan 8.310 nan 0.000 0.464 255 K N 3.719 124.066 120.400 -0.087 0.000 2.230 255 K HA 0.314 4.635 4.320 0.002 0.000 0.253 255 K C -2.281 174.295 176.600 -0.040 0.000 1.008 255 K CA -1.376 54.883 56.287 -0.048 0.000 0.910 255 K CB 0.046 32.522 32.500 -0.040 0.000 0.994 255 K HN 0.478 nan 8.250 nan 0.000 0.495 256 P HA 0.069 nan 4.420 nan 0.000 0.278 256 P C -0.198 177.094 177.300 -0.013 0.000 1.238 256 P CA -0.590 62.509 63.100 -0.002 0.000 0.794 256 P CB 0.505 32.207 31.700 0.004 0.000 0.955 257 C N 2.356 121.654 119.300 -0.004 0.000 2.605 257 C HA 0.452 4.913 4.460 0.002 0.000 0.404 257 C C 1.168 176.132 174.990 -0.045 0.000 1.284 257 C CA -1.052 57.960 59.018 -0.010 0.000 2.199 257 C CB -0.961 26.792 27.740 0.022 0.000 2.647 257 C HN 0.464 nan 8.230 nan 0.000 0.604 258 I N 2.451 122.970 120.570 -0.086 0.000 2.577 258 I HA 0.023 4.194 4.170 0.002 0.000 0.299 258 I C 0.363 176.349 176.117 -0.217 0.000 1.157 258 I CA 0.479 61.661 61.300 -0.196 0.000 1.418 258 I CB -0.330 37.510 38.000 -0.267 0.000 1.467 258 I HN 0.655 nan 8.210 nan 0.000 0.624 259 K N 6.183 126.490 120.400 -0.155 0.000 2.163 259 K HA 0.066 4.387 4.320 0.002 0.000 0.267 259 K C -0.824 175.716 176.600 -0.099 0.000 1.098 259 K CA 0.281 56.522 56.287 -0.078 0.000 1.062 259 K CB -0.528 31.927 32.500 -0.077 0.000 1.033 259 K HN 0.248 nan 8.250 nan 0.000 0.396 260 Y N 1.390 121.717 120.300 0.045 0.000 2.335 260 Y HA 0.152 4.703 4.550 0.002 0.000 0.331 260 Y C 1.517 177.447 175.900 0.051 0.000 1.094 260 Y CA 0.025 58.162 58.100 0.062 0.000 1.253 260 Y CB 1.022 39.548 38.460 0.111 0.000 1.203 260 Y HN 0.462 nan 8.280 nan 0.000 0.508 261 R N 1.607 122.214 120.500 0.178 0.000 1.792 261 R HA 0.290 4.631 4.340 0.002 0.000 0.139 261 R C -0.179 176.187 176.300 0.110 0.000 2.091 261 R CA -0.139 56.035 56.100 0.125 0.000 1.697 261 R CB -0.275 30.077 30.300 0.086 0.000 1.340 261 R HN 0.462 nan 8.270 nan 0.000 0.481 262 V N 2.181 122.147 119.914 0.087 0.000 2.832 262 V HA -0.126 3.995 4.120 0.002 0.000 0.299 262 V C -0.650 175.476 176.094 0.053 0.000 1.201 262 V CA 1.295 63.633 62.300 0.063 0.000 1.325 262 V CB 1.176 33.027 31.823 0.047 0.000 0.871 262 V HN 0.573 nan 8.190 nan 0.000 0.509 263 S N 7.029 122.754 115.700 0.042 0.000 2.143 263 S HA 0.397 4.868 4.470 0.002 0.000 0.188 263 S C -0.005 174.608 174.600 0.021 0.000 1.431 263 S CA -0.609 57.609 58.200 0.030 0.000 1.253 263 S CB 0.060 63.287 63.200 0.045 0.000 1.137 263 S HN 0.788 nan 8.310 nan 0.000 0.457 264 R N 2.020 122.529 120.500 0.015 0.000 2.586 264 R HA 0.074 4.415 4.340 0.002 0.000 0.346 264 R C 0.767 177.073 176.300 0.011 0.000 1.044 264 R CA 0.197 56.304 56.100 0.012 0.000 1.004 264 R CB -0.204 30.102 30.300 0.010 0.000 0.968 264 R HN 0.308 nan 8.270 nan 0.000 0.438 278 D N -1.152 119.475 120.400 0.379 0.000 2.529 278 D HA 0.279 4.920 4.640 0.002 0.000 0.273 278 D C -0.243 176.241 176.300 0.308 0.000 1.197 278 D CA -0.423 53.726 54.000 0.247 0.000 1.070 278 D CB 0.587 41.476 40.800 0.149 0.000 1.134 278 D HN 0.494 nan 8.370 nan 0.000 0.590 279 D N -1.263 119.262 120.400 0.208 0.000 2.319 279 D HA 0.023 4.664 4.640 0.002 0.000 0.230 279 D C 0.059 176.429 176.300 0.116 0.000 1.094 279 D CA 0.295 54.408 54.000 0.190 0.000 0.856 279 D CB -0.179 40.728 40.800 0.179 0.000 0.915 279 D HN 0.309 nan 8.370 nan 0.000 0.517 280 N N -0.364 118.394 118.700 0.096 0.000 2.254 280 N HA -0.004 4.737 4.740 0.002 0.000 0.190 280 N C 0.664 176.187 175.510 0.021 0.000 1.107 280 N CA -0.081 53.001 53.050 0.054 0.000 0.869 280 N CB 0.730 39.245 38.487 0.048 0.000 0.983 280 N HN 0.006 nan 8.380 nan 0.000 0.487 281 V N -0.867 119.043 119.914 -0.007 0.000 3.287 281 V HA 0.122 4.243 4.120 0.002 0.000 0.306 281 V C 0.435 176.468 176.094 -0.102 0.000 1.103 281 V CA -0.615 61.617 62.300 -0.112 0.000 1.159 281 V CB 0.725 32.339 31.823 -0.348 0.000 1.036 281 V HN 0.095 nan 8.190 nan 0.000 0.487 282 E N 1.585 121.714 120.200 -0.117 0.000 2.222 282 E HA 0.371 4.722 4.350 0.002 0.000 0.272 282 E C -0.497 176.039 176.600 -0.107 0.000 0.982 282 E CA -0.884 55.474 56.400 -0.071 0.000 0.842 282 E CB 0.872 30.546 29.700 -0.043 0.000 1.144 282 E HN 0.779 nan 8.360 nan 0.000 0.397 283 N N 1.201 119.871 118.700 -0.050 0.000 2.371 283 N HA 0.128 4.869 4.740 0.002 0.000 0.243 283 N C -0.100 175.428 175.510 0.029 0.000 1.287 283 N CA 0.332 53.325 53.050 -0.096 0.000 0.911 283 N CB 0.121 38.565 38.487 -0.072 0.000 1.142 283 N HN 0.343 nan 8.380 nan 0.000 0.451 310 I N 0.582 121.033 120.570 -0.198 0.000 2.785 310 I HA 0.733 4.904 4.170 0.002 0.000 0.302 310 I C -1.411 174.486 176.117 -0.367 0.000 1.069 310 I CA -1.055 60.123 61.300 -0.204 0.000 1.045 310 I CB 2.268 40.204 38.000 -0.106 0.000 1.236 310 I HN 0.395 nan 8.210 nan 0.000 0.429 311 V N 6.864 126.561 119.914 -0.360 0.000 2.888 311 V HA 0.466 4.587 4.120 0.002 0.000 0.309 311 V C -0.430 175.524 176.094 -0.233 0.000 1.114 311 V CA -0.774 61.187 62.300 -0.565 0.000 0.940 311 V CB 1.655 32.907 31.823 -0.951 0.000 1.021 311 V HN 0.773 nan 8.190 nan 0.000 0.426 312 F N 1.607 121.533 119.950 -0.040 0.000 3.091 312 F HA -0.139 4.389 4.527 0.002 0.000 0.288 312 F C -1.409 174.428 175.800 0.062 0.000 0.907 312 F CA -0.257 57.769 58.000 0.043 0.000 1.028 312 F CB -1.345 37.692 39.000 0.062 0.000 1.022 312 F HN 0.412 nan 8.300 nan 0.000 0.665 313 P HA 0.135 nan 4.420 nan 0.000 0.276 313 P C -0.681 176.763 177.300 0.241 0.000 1.230 313 P CA 0.134 63.373 63.100 0.232 0.000 0.776 313 P CB 1.556 33.426 31.700 0.284 0.000 0.888 314 N N 2.269 121.101 118.700 0.219 0.000 2.697 314 N HA 0.090 4.831 4.740 0.002 0.000 0.271 314 N C 0.594 176.210 175.510 0.178 0.000 1.149 314 N CA -0.574 52.611 53.050 0.225 0.000 0.939 314 N CB 1.113 39.721 38.487 0.202 0.000 1.534 314 N HN 0.313 nan 8.380 nan 0.000 0.556 315 R N 2.083 122.677 120.500 0.156 0.000 2.356 315 R HA 0.169 4.510 4.340 0.002 0.000 0.234 315 R C -0.384 175.816 176.300 -0.166 0.000 0.929 315 R CA 0.310 56.391 56.100 -0.033 0.000 1.084 315 R CB -0.275 29.946 30.300 -0.132 0.000 1.105 315 R HN 0.526 nan 8.270 nan 0.000 0.515 316 H N -0.364 118.740 119.070 0.056 0.000 2.505 316 H HA 0.300 4.857 4.556 0.002 0.000 0.286 316 H C -0.114 175.253 175.328 0.064 0.000 1.072 316 H CA -0.280 55.801 56.048 0.054 0.000 1.141 316 H CB 0.682 30.477 29.762 0.056 0.000 1.550 316 H HN -0.068 nan 8.280 nan 0.000 0.547 328 C N 1.863 121.339 119.300 0.294 0.000 3.146 328 C HA 0.564 5.025 4.460 0.002 0.000 0.405 328 C C -0.441 174.656 174.990 0.178 0.000 1.012 328 C CA 0.399 59.565 59.018 0.248 0.000 1.217 328 C CB 1.252 29.060 27.740 0.113 0.000 1.599 328 C HN 1.411 nan 8.230 nan 0.000 0.567 329 E N 4.515 124.720 120.200 0.008 0.000 1.852 329 E HA 0.384 4.736 4.350 0.002 0.000 0.276 329 E C -0.141 176.410 176.600 -0.081 0.000 1.163 329 E CA -0.264 56.021 56.400 -0.191 0.000 1.117 329 E CB 0.270 29.759 29.700 -0.352 0.000 1.124 329 E HN 0.496 nan 8.360 nan 0.000 0.458 330 V N 2.644 122.539 119.914 -0.032 0.000 2.834 330 V HA 0.070 4.191 4.120 0.002 0.000 0.301 330 V C 0.739 176.813 176.094 -0.034 0.000 1.066 330 V CA -0.705 61.587 62.300 -0.014 0.000 1.052 330 V CB 1.024 32.859 31.823 0.020 0.000 1.021 330 V HN 0.538 nan 8.190 nan 0.000 0.480 331 K N 2.168 122.552 120.400 -0.026 0.000 2.436 331 K HA 0.338 4.659 4.320 0.002 0.000 0.275 331 K C 0.050 176.621 176.600 -0.049 0.000 0.999 331 K CA 0.245 56.509 56.287 -0.039 0.000 0.980 331 K CB 0.345 32.831 32.500 -0.023 0.000 0.919 331 K HN 0.974 nan 8.250 nan 0.000 0.484 332 T N 0.838 115.337 114.554 -0.092 0.000 3.071 332 T HA 0.478 4.829 4.350 0.002 0.000 0.311 332 T C -0.620 173.947 174.700 -0.222 0.000 1.042 332 T CA -1.199 60.811 62.100 -0.151 0.000 1.028 332 T CB 1.257 70.013 68.868 -0.186 0.000 1.068 332 T HN 0.506 nan 8.240 nan 0.000 0.451 333 R N 1.592 121.956 120.500 -0.227 0.000 2.686 333 R HA 0.505 4.846 4.340 0.002 0.000 0.283 333 R C -1.170 174.989 176.300 -0.234 0.000 0.978 333 R CA -0.954 55.015 56.100 -0.218 0.000 0.897 333 R CB 1.830 32.086 30.300 -0.072 0.000 1.192 333 R HN 0.520 nan 8.270 nan 0.000 0.457 334 F N 1.759 121.692 119.950 -0.029 0.000 2.502 334 F HA 0.103 4.631 4.527 0.002 0.000 0.371 334 F C 0.908 176.684 175.800 -0.039 0.000 1.083 334 F CA 0.485 58.464 58.000 -0.037 0.000 1.174 334 F CB 0.438 39.425 39.000 -0.022 0.000 1.096 334 F HN 0.313 nan 8.300 nan 0.000 0.545 335 E N 3.477 123.753 120.200 0.126 0.000 2.234 335 E HA 0.187 4.538 4.350 0.002 0.000 0.266 335 E C -0.450 176.176 176.600 0.044 0.000 0.877 335 E CA -0.498 55.935 56.400 0.054 0.000 0.758 335 E CB 0.915 30.611 29.700 -0.005 0.000 1.170 335 E HN 0.577 nan 8.360 nan 0.000 0.415 336 E N 2.347 122.566 120.200 0.032 0.000 2.476 336 E HA -0.254 4.097 4.350 0.002 0.000 0.251 336 E C 0.486 177.095 176.600 0.014 0.000 1.130 336 E CA 1.098 57.506 56.400 0.014 0.000 0.736 336 E CB -1.850 27.852 29.700 0.002 0.000 1.298 336 E HN 1.058 nan 8.360 nan 0.000 0.400 337 G N 0.359 109.175 108.800 0.027 0.000 2.168 337 G HA2 -0.364 3.597 3.960 0.002 0.000 0.257 337 G HA3 -0.364 3.597 3.960 0.002 0.000 0.257 337 G C -0.008 174.926 174.900 0.057 0.000 0.997 337 G CA 0.914 46.011 45.100 -0.005 0.000 0.708 337 G HN 0.444 nan 8.290 nan 0.000 0.520 338 E N -0.289 119.995 120.200 0.139 0.000 2.256 338 E HA 0.477 4.828 4.350 0.002 0.000 0.268 338 E C -0.159 176.546 176.600 0.175 0.000 0.877 338 E CA -1.129 55.358 56.400 0.145 0.000 0.757 338 E CB 0.884 30.594 29.700 0.017 0.000 1.183 338 E HN 0.058 nan 8.360 nan 0.000 0.418 339 L N 6.594 127.906 121.223 0.148 0.000 2.565 339 L HA 0.132 4.473 4.340 0.002 0.000 0.275 339 L C -0.156 176.581 176.870 -0.222 0.000 1.137 339 L CA 0.332 55.048 54.840 -0.206 0.000 0.915 339 L CB 0.070 41.988 42.059 -0.235 0.000 1.232 339 L HN 0.477 nan 8.230 nan 0.000 0.473 340 V N 4.233 123.975 119.914 -0.288 0.000 3.170 340 V HA 0.284 4.405 4.120 0.002 0.000 0.309 340 V C 0.991 176.873 176.094 -0.352 0.000 1.071 340 V CA -0.466 61.556 62.300 -0.463 0.000 1.063 340 V CB 0.600 32.137 31.823 -0.477 0.000 1.123 340 V HN 0.685 nan 8.190 nan 0.000 0.464 341 Y N 1.686 121.966 120.300 -0.032 0.000 2.271 341 Y HA 0.118 4.669 4.550 0.002 0.000 0.244 341 Y C 1.203 177.082 175.900 -0.035 0.000 1.040 341 Y CA 0.586 58.670 58.100 -0.027 0.000 1.040 341 Y CB -1.557 36.897 38.460 -0.011 0.000 1.009 341 Y HN 0.792 nan 8.280 nan 0.000 0.478 342 D N 0.000 120.611 120.400 0.352 0.000 6.856 342 D HA 0.000 4.641 4.640 0.002 0.000 0.175 342 D CA 0.000 54.093 54.000 0.155 0.000 0.868 342 D CB 0.000 40.864 40.800 0.107 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683