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 2zea_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 L N 2.491 123.700 121.223 -0.023 0.000 3.154 2 L HA 0.339 4.678 4.340 -0.002 0.000 0.266 2 L C -0.784 176.059 176.870 -0.046 0.000 1.300 2 L CA -0.506 54.312 54.840 -0.038 0.000 1.028 2 L CB 0.338 42.388 42.059 -0.014 0.000 1.412 2 L HN 0.033 nan 8.230 nan 0.000 0.564 3 K N 0.658 121.032 120.400 -0.044 0.000 2.401 3 K HA 0.415 4.733 4.320 -0.002 0.000 0.278 3 K C 1.248 177.813 176.600 -0.059 0.000 1.018 3 K CA 0.754 57.020 56.287 -0.036 0.000 0.981 3 K CB 0.414 32.898 32.500 -0.027 0.000 0.933 3 K HN 0.276 nan 8.250 nan 0.000 0.477 4 G N 1.092 109.866 108.800 -0.043 0.000 2.205 4 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.261 4 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.261 4 G C -0.041 174.815 174.900 -0.074 0.000 0.980 4 G CA -0.052 45.013 45.100 -0.057 0.000 0.632 4 G HN 0.395 nan 8.290 nan 0.000 0.533 5 K N 0.772 121.128 120.400 -0.074 0.000 2.154 5 K HA 0.472 4.790 4.320 -0.002 0.000 0.264 5 K C 0.319 176.907 176.600 -0.021 0.000 1.008 5 K CA -0.101 56.144 56.287 -0.070 0.000 0.937 5 K CB 0.882 33.345 32.500 -0.062 0.000 1.002 5 K HN 0.396 nan 8.250 nan 0.000 0.469 6 K N 1.197 121.593 120.400 -0.007 0.000 2.425 6 K HA 0.486 4.805 4.320 -0.002 0.000 0.259 6 K C -0.722 175.888 176.600 0.017 0.000 0.978 6 K CA -0.568 55.718 56.287 -0.002 0.000 0.883 6 K CB 1.812 34.295 32.500 -0.028 0.000 1.110 6 K HN 0.562 nan 8.250 nan 0.000 0.436 7 A N 2.420 125.254 122.820 0.024 0.000 2.340 7 A HA 0.713 5.032 4.320 -0.002 0.000 0.331 7 A C -0.721 176.881 177.584 0.029 0.000 1.140 7 A CA -0.731 51.326 52.037 0.034 0.000 0.801 7 A CB 1.187 20.212 19.000 0.041 0.000 1.234 7 A HN 0.422 nan 8.150 nan 0.000 0.469 8 V N 2.330 122.265 119.914 0.035 0.000 2.482 8 V HA 0.412 4.531 4.120 -0.002 0.000 0.295 8 V C -0.799 175.355 176.094 0.102 0.000 1.026 8 V CA -0.445 61.889 62.300 0.056 0.000 0.856 8 V CB 1.560 33.383 31.823 0.001 0.000 1.001 8 V HN 0.653 nan 8.190 nan 0.000 0.424 9 V N 4.027 124.019 119.914 0.130 0.000 2.350 9 V HA 0.436 4.555 4.120 -0.002 0.000 0.285 9 V C 0.619 176.785 176.094 0.119 0.000 1.014 9 V CA -0.489 61.875 62.300 0.107 0.000 0.831 9 V CB 1.842 33.713 31.823 0.080 0.000 1.000 9 V HN 0.994 nan 8.190 nan 0.000 0.433 10 T N 1.167 115.767 114.554 0.076 0.000 2.868 10 T HA 0.485 4.834 4.350 -0.002 0.000 0.292 10 T C 1.052 175.711 174.700 -0.067 0.000 1.028 10 T CA 0.407 62.480 62.100 -0.044 0.000 1.059 10 T CB 1.249 70.048 68.868 -0.114 0.000 0.991 10 T HN 1.966 nan 8.240 nan 0.000 0.531 11 G N 1.536 110.251 108.800 -0.142 0.000 2.393 11 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.299 11 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.299 11 G C 0.400 175.280 174.900 -0.034 0.000 0.990 11 G CA 0.309 45.335 45.100 -0.124 0.000 1.118 11 G HN 1.724 nan 8.290 nan 0.000 0.513 12 S N -1.668 114.042 115.700 0.015 0.000 2.664 12 S HA 0.268 4.737 4.470 -0.002 0.000 0.245 12 S C 1.687 176.329 174.600 0.071 0.000 1.019 12 S CA 0.792 59.024 58.200 0.052 0.000 0.996 12 S CB 0.486 63.732 63.200 0.077 0.000 0.878 12 S HN 1.037 nan 8.310 nan 0.000 0.493 13 T N -0.383 114.210 114.554 0.065 0.000 3.055 13 T HA 0.222 4.571 4.350 -0.002 0.000 0.265 13 T C 0.882 175.606 174.700 0.039 0.000 1.111 13 T CA 0.704 62.839 62.100 0.058 0.000 1.118 13 T CB -0.411 68.493 68.868 0.060 0.000 0.909 13 T HN 0.693 nan 8.240 nan 0.000 0.501 14 S N -1.383 114.339 115.700 0.037 0.000 2.661 14 S HA 0.657 5.125 4.470 -0.002 0.000 0.268 14 S C 0.400 175.020 174.600 0.033 0.000 1.162 14 S CA -0.494 57.726 58.200 0.033 0.000 0.817 14 S CB 1.037 64.257 63.200 0.032 0.000 1.141 14 S HN 1.324 nan 8.310 nan 0.000 0.477 15 G N 0.848 109.667 108.800 0.032 0.000 2.598 15 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.269 15 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.269 15 G C 0.644 175.567 174.900 0.039 0.000 1.289 15 G CA 0.201 45.321 45.100 0.035 0.000 0.926 15 G HN 1.357 nan 8.290 nan 0.000 0.567 16 I N 1.308 121.905 120.570 0.045 0.000 2.248 16 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 16 I C 3.080 179.220 176.117 0.039 0.000 1.107 16 I CA 2.077 63.404 61.300 0.045 0.000 1.373 16 I CB -0.861 37.169 38.000 0.051 0.000 1.055 16 I HN 0.700 nan 8.210 nan 0.000 0.418 17 G N 1.163 109.984 108.800 0.034 0.000 2.440 17 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 17 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 17 G C 1.653 176.579 174.900 0.043 0.000 1.154 17 G CA 0.766 45.886 45.100 0.033 0.000 0.767 17 G HN 0.293 nan 8.290 nan 0.000 0.552 18 L N 1.214 122.464 121.223 0.046 0.000 2.093 18 L HA 0.234 4.573 4.340 -0.002 0.000 0.208 18 L C 3.009 179.911 176.870 0.053 0.000 1.085 18 L CA 2.015 56.888 54.840 0.055 0.000 0.755 18 L CB -0.598 41.493 42.059 0.052 0.000 0.904 18 L HN 0.220 nan 8.230 nan 0.000 0.435 19 A N -0.871 121.976 122.820 0.045 0.000 1.969 19 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 19 A C 2.192 179.792 177.584 0.026 0.000 1.169 19 A CA 1.780 53.841 52.037 0.040 0.000 0.635 19 A CB -0.461 18.563 19.000 0.040 0.000 0.810 19 A HN 0.453 nan 8.150 nan 0.000 0.445 20 M N -0.317 119.301 119.600 0.029 0.000 2.065 20 M HA -0.165 4.313 4.480 -0.002 0.000 0.259 20 M C 2.599 178.906 176.300 0.012 0.000 1.071 20 M CA 1.883 57.196 55.300 0.022 0.000 1.109 20 M CB -1.509 31.109 32.600 0.029 0.000 1.313 20 M HN 0.472 nan 8.290 nan 0.000 0.408 21 A N -0.297 122.540 122.820 0.028 0.000 1.940 21 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 21 A C 2.278 179.856 177.584 -0.011 0.000 1.176 21 A CA 2.321 54.376 52.037 0.029 0.000 0.631 21 A CB -1.200 17.842 19.000 0.070 0.000 0.814 21 A HN 0.541 nan 8.150 nan 0.000 0.446 22 T N -0.651 113.903 114.554 -0.001 0.000 2.788 22 T HA -0.125 4.223 4.350 -0.002 0.000 0.268 22 T C 1.863 176.409 174.700 -0.256 0.000 1.044 22 T CA 1.802 63.876 62.100 -0.044 0.000 1.139 22 T CB -0.159 68.747 68.868 0.063 0.000 0.867 22 T HN 0.567 nan 8.240 nan 0.000 0.454 23 E N 0.432 120.543 120.200 -0.148 0.000 2.230 23 E HA 0.140 4.489 4.350 -0.002 0.000 0.192 23 E C 1.957 178.453 176.600 -0.174 0.000 0.987 23 E CA 0.389 56.689 56.400 -0.166 0.000 0.841 23 E CB -0.254 29.409 29.700 -0.061 0.000 0.783 23 E HN 0.426 nan 8.360 nan 0.000 0.481 24 L N -0.560 120.589 121.223 -0.124 0.000 2.131 24 L HA -0.001 4.338 4.340 -0.002 0.000 0.206 24 L C 2.334 179.127 176.870 -0.128 0.000 1.087 24 L CA 0.956 55.746 54.840 -0.084 0.000 0.767 24 L CB -0.398 41.645 42.059 -0.025 0.000 0.917 24 L HN 0.150 nan 8.230 nan 0.000 0.441 25 A N 0.128 122.832 122.820 -0.194 0.000 1.898 25 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 25 A C 2.351 179.705 177.584 -0.384 0.000 1.181 25 A CA 1.744 53.664 52.037 -0.194 0.000 0.620 25 A CB -0.408 18.527 19.000 -0.108 0.000 0.819 25 A HN 0.287 nan 8.150 nan 0.000 0.442 26 K N -0.280 119.618 120.400 -0.837 0.000 2.209 26 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 26 K C 1.695 178.157 176.600 -0.231 0.000 1.048 26 K CA 1.071 56.886 56.287 -0.786 0.000 0.940 26 K CB -0.236 31.791 32.500 -0.788 0.000 0.729 26 K HN 0.398 nan 8.250 nan 0.000 0.451 27 A N -0.291 122.425 122.820 -0.174 0.000 2.238 27 A HA 0.207 4.525 4.320 -0.002 0.000 0.208 27 A C 1.249 178.811 177.584 -0.038 0.000 1.177 27 A CA 0.799 52.794 52.037 -0.071 0.000 0.804 27 A CB -0.106 18.864 19.000 -0.051 0.000 0.823 27 A HN 0.511 nan 8.150 nan 0.000 0.482 28 G N -2.491 106.288 108.800 -0.036 0.000 2.168 28 G HA2 0.186 4.145 3.960 -0.002 0.000 0.197 28 G HA3 0.186 4.145 3.960 -0.002 0.000 0.197 28 G C 0.282 175.183 174.900 0.002 0.000 0.997 28 G CA 0.075 45.175 45.100 -0.000 0.000 0.658 28 G HN 1.463 nan 8.290 nan 0.000 0.513 29 A N 0.150 122.966 122.820 -0.007 0.000 2.304 29 A HA 0.650 4.969 4.320 -0.002 0.000 0.301 29 A C -0.131 177.476 177.584 0.039 0.000 1.132 29 A CA -0.327 51.715 52.037 0.008 0.000 0.819 29 A CB 0.647 19.650 19.000 0.005 0.000 1.094 29 A HN 0.163 nan 8.150 nan 0.000 0.492 30 D N 1.081 121.513 120.400 0.054 0.000 2.308 30 D HA 0.404 5.043 4.640 -0.002 0.000 0.251 30 D C 0.075 176.435 176.300 0.100 0.000 1.127 30 D CA 0.289 54.349 54.000 0.101 0.000 0.876 30 D CB 1.534 42.406 40.800 0.121 0.000 1.176 30 D HN 0.449 nan 8.370 nan 0.000 0.446 31 V N -0.470 119.527 119.914 0.139 0.000 2.769 31 V HA 0.652 4.771 4.120 -0.002 0.000 0.312 31 V C -0.315 175.889 176.094 0.183 0.000 1.061 31 V CA -0.872 61.505 62.300 0.129 0.000 0.931 31 V CB 2.081 33.969 31.823 0.108 0.000 1.010 31 V HN 0.179 nan 8.190 nan 0.000 0.433 32 V N 5.743 125.741 119.914 0.141 0.000 2.326 32 V HA 0.457 4.576 4.120 -0.002 0.000 0.281 32 V C 0.182 176.396 176.094 0.200 0.000 1.015 32 V CA -0.344 62.053 62.300 0.162 0.000 0.823 32 V CB 1.076 32.916 31.823 0.030 0.000 1.009 32 V HN 0.931 nan 8.190 nan 0.000 0.436 33 I N 2.727 123.451 120.570 0.256 0.000 2.797 33 I HA 0.684 4.853 4.170 -0.002 0.000 0.310 33 I C -0.195 176.119 176.117 0.328 0.000 0.990 33 I CA -0.190 61.272 61.300 0.270 0.000 1.228 33 I CB 1.607 39.763 38.000 0.261 0.000 1.406 33 I HN 0.645 nan 8.210 nan 0.000 0.534 34 N N 2.150 120.999 118.700 0.248 0.000 2.610 34 N HA 0.718 5.457 4.740 -0.002 0.000 0.264 34 N C -0.763 174.809 175.510 0.103 0.000 1.348 34 N CA 0.316 53.445 53.050 0.131 0.000 0.819 34 N CB 2.448 40.870 38.487 -0.107 0.000 1.521 34 N HN 1.221 nan 8.380 nan 0.000 0.497 35 G N 0.211 109.049 108.800 0.064 0.000 2.346 35 G HA2 0.138 4.097 3.960 -0.002 0.000 0.294 35 G HA3 0.138 4.097 3.960 -0.002 0.000 0.294 35 G C -1.737 173.272 174.900 0.181 0.000 1.294 35 G CA -0.936 44.113 45.100 -0.084 0.000 0.962 35 G HN 0.415 nan 8.290 nan 0.000 0.508 36 F N 0.447 120.452 119.950 0.091 0.000 2.457 36 F HA 0.767 5.293 4.527 -0.002 0.000 0.330 36 F C 1.081 176.909 175.800 0.047 0.000 1.069 36 F CA 0.116 58.160 58.000 0.074 0.000 1.009 36 F CB 2.159 41.186 39.000 0.045 0.000 1.276 36 F HN 1.410 nan 8.300 nan 0.000 0.492 37 G N 0.547 109.490 108.800 0.239 0.000 2.351 37 G HA2 0.040 3.999 3.960 -0.002 0.000 0.353 37 G HA3 0.040 3.999 3.960 -0.002 0.000 0.353 37 G C -2.120 172.812 174.900 0.053 0.000 1.358 37 G CA -1.149 44.017 45.100 0.110 0.000 0.995 37 G HN 0.316 nan 8.290 nan 0.000 0.611 38 Q N 0.425 120.237 119.800 0.020 0.000 2.289 38 Q HA 0.223 4.562 4.340 -0.002 0.000 0.273 38 Q C -1.364 174.623 176.000 -0.022 0.000 1.029 38 Q CA -1.355 54.448 55.803 0.001 0.000 0.896 38 Q CB 1.210 29.947 28.738 -0.003 0.000 1.182 38 Q HN 0.223 nan 8.270 nan 0.000 0.385 39 P HA -0.252 nan 4.420 nan 0.000 0.219 39 P C 0.660 177.922 177.300 -0.062 0.000 1.158 39 P CA 1.556 64.632 63.100 -0.040 0.000 0.895 39 P CB 0.467 32.164 31.700 -0.006 0.000 0.792 40 E N -0.543 119.634 120.200 -0.038 0.000 2.012 40 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 40 E C 1.904 178.475 176.600 -0.049 0.000 1.007 40 E CA 1.478 57.856 56.400 -0.037 0.000 0.816 40 E CB -1.107 28.579 29.700 -0.022 0.000 0.762 40 E HN 0.285 nan 8.360 nan 0.000 0.451 41 D N 0.124 120.500 120.400 -0.041 0.000 2.172 41 D HA -0.198 4.441 4.640 -0.002 0.000 0.196 41 D C 2.033 178.293 176.300 -0.066 0.000 0.999 41 D CA 1.082 55.059 54.000 -0.039 0.000 0.856 41 D CB -0.183 40.603 40.800 -0.023 0.000 0.934 41 D HN 0.229 nan 8.370 nan 0.000 0.453 42 I N 0.786 121.287 120.570 -0.115 0.000 2.233 42 I HA -0.186 3.983 4.170 -0.002 0.000 0.243 42 I C 2.554 178.555 176.117 -0.192 0.000 1.093 42 I CA 0.753 61.925 61.300 -0.212 0.000 1.380 42 I CB -0.130 37.613 38.000 -0.429 0.000 1.067 42 I HN -0.132 nan 8.210 nan 0.000 0.413 43 E N 1.119 121.228 120.200 -0.153 0.000 2.038 43 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 43 E C 2.225 178.791 176.600 -0.058 0.000 1.000 43 E CA 1.286 57.630 56.400 -0.094 0.000 0.803 43 E CB -0.284 29.380 29.700 -0.060 0.000 0.750 43 E HN 0.308 nan 8.360 nan 0.000 0.448 44 R N 0.529 120.999 120.500 -0.049 0.000 2.105 44 R HA -0.191 4.148 4.340 -0.002 0.000 0.239 44 R C 2.050 178.335 176.300 -0.024 0.000 1.135 44 R CA 1.753 57.834 56.100 -0.033 0.000 0.967 44 R CB -0.055 30.228 30.300 -0.028 0.000 0.861 44 R HN -0.030 nan 8.270 nan 0.000 0.442 45 E N 0.091 120.275 120.200 -0.027 0.000 2.107 45 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 45 E C 1.953 178.563 176.600 0.016 0.000 0.982 45 E CA 0.995 57.393 56.400 -0.003 0.000 0.809 45 E CB -0.036 29.660 29.700 -0.007 0.000 0.756 45 E HN 0.216 nan 8.360 nan 0.000 0.459 46 R N -0.390 120.109 120.500 -0.002 0.000 2.062 46 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 46 R C 2.169 178.482 176.300 0.022 0.000 1.136 46 R CA 1.642 57.759 56.100 0.028 0.000 0.948 46 R CB -0.287 30.024 30.300 0.018 0.000 0.845 46 R HN 0.089 nan 8.270 nan 0.000 0.430 47 S N 0.021 115.718 115.700 -0.006 0.000 2.399 47 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 47 S C 1.796 176.383 174.600 -0.022 0.000 1.022 47 S CA 1.729 59.919 58.200 -0.018 0.000 0.983 47 S CB -0.229 62.955 63.200 -0.027 0.000 0.803 47 S HN 0.457 nan 8.310 nan 0.000 0.480 48 T N 2.755 117.299 114.554 -0.016 0.000 2.788 48 T HA 0.036 4.385 4.350 -0.002 0.000 0.268 48 T C 1.675 176.352 174.700 -0.039 0.000 1.044 48 T CA 0.841 62.918 62.100 -0.037 0.000 1.139 48 T CB -0.367 68.492 68.868 -0.015 0.000 0.867 48 T HN 0.277 nan 8.240 nan 0.000 0.454 49 L N 0.603 121.862 121.223 0.060 0.000 2.046 49 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 49 L C 2.751 179.702 176.870 0.135 0.000 1.077 49 L CA 1.473 56.429 54.840 0.194 0.000 0.747 49 L CB -0.504 41.679 42.059 0.208 0.000 0.896 49 L HN 0.352 nan 8.230 nan 0.000 0.432 50 E N -0.740 119.489 120.200 0.048 0.000 2.047 50 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 50 E C 2.312 178.887 176.600 -0.042 0.000 0.987 50 E CA 1.358 57.770 56.400 0.019 0.000 0.799 50 E CB -0.138 29.556 29.700 -0.010 0.000 0.752 50 E HN 0.303 nan 8.360 nan 0.000 0.449 51 S N 0.849 116.499 115.700 -0.084 0.000 2.359 51 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 51 S C 1.887 176.362 174.600 -0.208 0.000 1.035 51 S CA 1.414 59.544 58.200 -0.118 0.000 1.018 51 S CB 0.007 63.143 63.200 -0.107 0.000 0.876 51 S HN 0.094 nan 8.310 nan 0.000 0.448 52 K N -0.926 119.237 120.400 -0.396 0.000 2.167 52 K HA 0.071 4.390 4.320 -0.002 0.000 0.203 52 K C 0.702 176.812 176.600 -0.815 0.000 1.052 52 K CA 0.999 56.843 56.287 -0.738 0.000 0.956 52 K CB -0.038 31.709 32.500 -1.255 0.000 0.735 52 K HN 0.460 nan 8.250 nan 0.000 0.451 53 F N -0.549 119.407 119.950 0.010 0.000 2.688 53 F HA 0.301 4.827 4.527 -0.002 0.000 0.310 53 F C 0.953 176.760 175.800 0.011 0.000 1.098 53 F CA -0.446 57.562 58.000 0.013 0.000 1.228 53 F CB 0.474 39.486 39.000 0.019 0.000 1.042 53 F HN -0.007 nan 8.300 nan 0.000 0.557 54 G N 2.006 110.861 108.800 0.091 0.000 2.379 54 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.297 54 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.297 54 G C -0.017 174.934 174.900 0.084 0.000 1.004 54 G CA 0.554 45.693 45.100 0.065 0.000 0.921 54 G HN 0.536 nan 8.290 nan 0.000 0.511 55 V N -4.409 115.572 119.914 0.111 0.000 3.046 55 V HA 0.911 5.030 4.120 -0.002 0.000 0.316 55 V C 0.055 176.198 176.094 0.081 0.000 1.104 55 V CA -2.259 60.102 62.300 0.101 0.000 1.006 55 V CB 1.875 33.773 31.823 0.124 0.000 1.058 55 V HN 0.107 nan 8.190 nan 0.000 0.440 56 K N 2.112 122.567 120.400 0.091 0.000 2.349 56 K HA 0.710 5.029 4.320 -0.002 0.000 0.289 56 K C -0.070 176.602 176.600 0.120 0.000 1.064 56 K CA 0.517 56.842 56.287 0.064 0.000 0.947 56 K CB 0.931 33.550 32.500 0.199 0.000 1.007 56 K HN 1.088 nan 8.250 nan 0.000 0.478 57 A N 4.277 127.099 122.820 0.004 0.000 2.328 57 A HA 0.473 4.791 4.320 -0.002 0.000 0.318 57 A C -1.201 176.411 177.584 0.046 0.000 1.347 57 A CA -0.705 51.393 52.037 0.102 0.000 0.842 57 A CB 0.012 19.071 19.000 0.098 0.000 1.148 57 A HN 0.573 nan 8.150 nan 0.000 0.499 58 Y N 0.181 120.538 120.300 0.095 0.000 2.392 58 Y HA 0.564 5.113 4.550 -0.002 0.000 0.323 58 Y C -0.201 175.814 175.900 0.191 0.000 1.291 58 Y CA -0.579 57.588 58.100 0.111 0.000 1.345 58 Y CB 0.904 39.398 38.460 0.057 0.000 1.320 58 Y HN 0.620 nan 8.280 nan 0.000 0.518 59 Y N 1.425 121.864 120.300 0.232 0.000 2.361 59 Y HA 0.623 5.171 4.550 -0.002 0.000 0.328 59 Y C -2.086 173.926 175.900 0.185 0.000 1.044 59 Y CA -1.255 56.953 58.100 0.180 0.000 1.085 59 Y CB 0.843 39.379 38.460 0.126 0.000 1.194 59 Y HN 0.509 nan 8.280 nan 0.000 0.438 60 L N 5.815 126.731 121.223 -0.513 0.000 2.362 60 L HA 0.454 4.793 4.340 -0.002 0.000 0.275 60 L C -0.787 175.731 176.870 -0.586 0.000 0.998 60 L CA -1.000 53.621 54.840 -0.365 0.000 0.820 60 L CB 2.066 44.127 42.059 0.002 0.000 1.270 60 L HN 0.699 nan 8.230 nan 0.000 0.415 61 N N 2.337 120.794 118.700 -0.405 0.000 2.479 61 N HA 0.743 5.482 4.740 -0.002 0.000 0.285 61 N C -1.109 174.389 175.510 -0.019 0.000 1.075 61 N CA -0.148 52.796 53.050 -0.178 0.000 0.967 61 N CB 1.585 40.100 38.487 0.045 0.000 1.137 61 N HN 0.755 nan 8.380 nan 0.000 0.472 62 A N 2.296 125.098 122.820 -0.030 0.000 2.547 62 A HA 0.209 4.528 4.320 -0.002 0.000 0.300 62 A C -1.785 175.775 177.584 -0.040 0.000 1.061 62 A CA -0.832 51.180 52.037 -0.042 0.000 0.808 62 A CB 0.790 19.707 19.000 -0.139 0.000 1.304 62 A HN 0.678 nan 8.150 nan 0.000 0.393 63 D N 3.250 123.708 120.400 0.096 0.000 2.422 63 D HA 0.285 4.924 4.640 -0.002 0.000 0.227 63 D C 0.923 177.228 176.300 0.009 0.000 1.190 63 D CA -0.277 53.826 54.000 0.171 0.000 0.905 63 D CB 0.360 41.323 40.800 0.272 0.000 1.034 63 D HN 0.472 nan 8.370 nan 0.000 0.507 64 L N 2.700 123.858 121.223 -0.108 0.000 2.642 64 L HA -0.136 4.203 4.340 -0.002 0.000 0.236 64 L C 2.158 179.015 176.870 -0.021 0.000 1.169 64 L CA 0.674 55.452 54.840 -0.104 0.000 0.851 64 L CB -0.546 41.406 42.059 -0.179 0.000 0.968 64 L HN 0.358 nan 8.230 nan 0.000 0.453 65 S N -2.197 113.511 115.700 0.014 0.000 2.522 65 S HA -0.091 4.378 4.470 -0.002 0.000 0.227 65 S C 0.784 175.405 174.600 0.035 0.000 0.986 65 S CA -0.021 58.202 58.200 0.037 0.000 0.929 65 S CB -0.219 63.015 63.200 0.057 0.000 0.769 65 S HN 0.349 nan 8.310 nan 0.000 0.529 66 D N 1.327 121.738 120.400 0.018 0.000 2.359 66 D HA 0.601 5.240 4.640 -0.002 0.000 0.230 66 D C 1.088 177.355 176.300 -0.055 0.000 1.118 66 D CA 0.085 54.083 54.000 -0.004 0.000 0.844 66 D CB 1.343 42.147 40.800 0.007 0.000 1.059 66 D HN 0.130 nan 8.370 nan 0.000 0.493 67 A N 4.079 126.827 122.820 -0.119 0.000 1.892 67 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 67 A C 1.882 179.271 177.584 -0.325 0.000 1.188 67 A CA 1.647 53.451 52.037 -0.390 0.000 0.631 67 A CB -0.425 18.240 19.000 -0.559 0.000 0.822 67 A HN 0.571 nan 8.150 nan 0.000 0.447 68 Q N -0.552 119.146 119.800 -0.170 0.000 2.172 68 Q HA 0.122 4.461 4.340 -0.002 0.000 0.200 68 Q C 2.004 177.976 176.000 -0.047 0.000 0.964 68 Q CA 1.720 57.462 55.803 -0.101 0.000 0.855 68 Q CB -0.602 28.102 28.738 -0.057 0.000 0.918 68 Q HN 0.561 nan 8.270 nan 0.000 0.444 69 A N -0.888 121.915 122.820 -0.029 0.000 1.969 69 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 69 A C 2.255 179.870 177.584 0.052 0.000 1.169 69 A CA 1.884 53.930 52.037 0.015 0.000 0.635 69 A CB -1.021 17.988 19.000 0.014 0.000 0.810 69 A HN 0.463 nan 8.150 nan 0.000 0.445 70 T N -0.971 113.594 114.554 0.018 0.000 2.812 70 T HA -0.104 4.245 4.350 -0.002 0.000 0.264 70 T C 2.064 176.850 174.700 0.144 0.000 1.042 70 T CA 1.352 63.498 62.100 0.078 0.000 1.140 70 T CB -0.270 68.624 68.868 0.043 0.000 0.870 70 T HN 0.545 nan 8.240 nan 0.000 0.445 71 R N 0.538 121.063 120.500 0.042 0.000 2.115 71 R HA -0.030 4.309 4.340 -0.002 0.000 0.230 71 R C 2.039 178.351 176.300 0.020 0.000 1.111 71 R CA 1.528 57.640 56.100 0.021 0.000 0.976 71 R CB -0.227 30.056 30.300 -0.028 0.000 0.870 71 R HN 0.426 nan 8.270 nan 0.000 0.445 72 D N 0.290 120.711 120.400 0.034 0.000 2.149 72 D HA -0.132 4.506 4.640 -0.002 0.000 0.201 72 D C 1.479 177.798 176.300 0.033 0.000 0.972 72 D CA 0.726 54.739 54.000 0.020 0.000 0.835 72 D CB -0.259 40.556 40.800 0.024 0.000 0.966 72 D HN 0.079 nan 8.370 nan 0.000 0.476 73 F N 1.623 121.543 119.950 -0.051 0.000 2.126 73 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 73 F C 1.883 177.647 175.800 -0.061 0.000 1.096 73 F CA 1.150 59.115 58.000 -0.058 0.000 1.255 73 F CB -0.117 38.850 39.000 -0.056 0.000 0.997 73 F HN -0.149 nan 8.300 nan 0.000 0.479 74 I N 1.002 121.440 120.570 -0.219 0.000 2.142 74 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 74 I C 2.815 178.764 176.117 -0.281 0.000 1.078 74 I CA 1.494 62.607 61.300 -0.313 0.000 1.343 74 I CB -2.132 35.812 38.000 -0.093 0.000 1.046 74 I HN 0.285 nan 8.210 nan 0.000 0.405 75 A N 0.585 123.302 122.820 -0.172 0.000 1.908 75 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 75 A C 2.450 179.930 177.584 -0.173 0.000 1.181 75 A CA 1.999 53.952 52.037 -0.140 0.000 0.627 75 A CB -0.591 18.356 19.000 -0.088 0.000 0.818 75 A HN 0.383 nan 8.150 nan 0.000 0.445 76 K N -0.537 119.745 120.400 -0.196 0.000 2.097 76 K HA -0.003 4.316 4.320 -0.002 0.000 0.205 76 K C 2.116 178.549 176.600 -0.279 0.000 1.050 76 K CA 1.018 57.190 56.287 -0.192 0.000 0.938 76 K CB -0.273 32.141 32.500 -0.143 0.000 0.718 76 K HN 0.387 nan 8.250 nan 0.000 0.442 77 A N 0.853 123.410 122.820 -0.437 0.000 1.930 77 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 77 A C 2.260 179.643 177.584 -0.334 0.000 1.175 77 A CA 1.692 53.444 52.037 -0.474 0.000 0.627 77 A CB -0.649 17.910 19.000 -0.736 0.000 0.815 77 A HN 0.432 nan 8.150 nan 0.000 0.443 78 A N -0.305 122.351 122.820 -0.273 0.000 1.898 78 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 78 A C 1.943 179.412 177.584 -0.192 0.000 1.181 78 A CA 1.549 53.467 52.037 -0.199 0.000 0.620 78 A CB -0.464 18.445 19.000 -0.151 0.000 0.819 78 A HN 0.612 nan 8.150 nan 0.000 0.442 79 E N -0.318 119.770 120.200 -0.187 0.000 2.051 79 E HA -0.132 4.216 4.350 -0.002 0.000 0.192 79 E C 2.342 178.810 176.600 -0.220 0.000 0.991 79 E CA 0.954 57.257 56.400 -0.161 0.000 0.799 79 E CB -0.267 29.360 29.700 -0.123 0.000 0.748 79 E HN 0.604 nan 8.360 nan 0.000 0.449 80 A N 0.853 123.475 122.820 -0.330 0.000 1.933 80 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 80 A C 2.117 179.216 177.584 -0.808 0.000 1.175 80 A CA 1.120 52.787 52.037 -0.617 0.000 0.628 80 A CB -0.426 18.093 19.000 -0.801 0.000 0.814 80 A HN 0.136 nan 8.150 nan 0.000 0.444 81 L N -2.117 118.792 121.223 -0.525 0.000 2.249 81 L HA 0.209 4.548 4.340 -0.002 0.000 0.207 81 L C 1.756 178.525 176.870 -0.168 0.000 1.090 81 L CA 0.723 55.367 54.840 -0.328 0.000 0.802 81 L CB -0.138 41.790 42.059 -0.218 0.000 0.947 81 L HN 0.581 nan 8.230 nan 0.000 0.453 82 G N -0.452 108.256 108.800 -0.153 0.000 2.134 82 G HA2 0.019 3.978 3.960 -0.002 0.000 0.209 82 G HA3 0.019 3.978 3.960 -0.002 0.000 0.209 82 G C 0.349 175.204 174.900 -0.076 0.000 0.993 82 G CA -0.123 44.922 45.100 -0.092 0.000 0.669 82 G HN 0.785 nan 8.290 nan 0.000 0.519 83 G N -1.406 107.340 108.800 -0.089 0.000 2.352 83 G HA2 0.552 4.511 3.960 -0.002 0.000 0.283 83 G HA3 0.552 4.511 3.960 -0.002 0.000 0.283 83 G C -1.615 173.244 174.900 -0.068 0.000 1.308 83 G CA -0.133 44.928 45.100 -0.064 0.000 0.892 83 G HN 1.346 nan 8.290 nan 0.000 0.504 84 L N 0.766 121.968 121.223 -0.034 0.000 2.752 84 L HA 0.395 4.734 4.340 -0.002 0.000 0.257 84 L C -0.482 176.410 176.870 0.037 0.000 0.968 84 L CA -0.667 54.160 54.840 -0.023 0.000 0.953 84 L CB 1.442 43.468 42.059 -0.054 0.000 1.286 84 L HN 0.680 nan 8.230 nan 0.000 0.443 85 D N 3.963 124.412 120.400 0.082 0.000 2.324 85 D HA 0.287 4.926 4.640 -0.002 0.000 0.212 85 D C 0.357 176.790 176.300 0.222 0.000 0.984 85 D CA 0.791 54.923 54.000 0.220 0.000 0.885 85 D CB 1.362 42.309 40.800 0.244 0.000 0.996 85 D HN 0.294 nan 8.370 nan 0.000 0.505 86 I N 1.574 122.221 120.570 0.128 0.000 2.466 86 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 86 I C -1.262 174.877 176.117 0.037 0.000 1.026 86 I CA -0.989 60.361 61.300 0.083 0.000 1.078 86 I CB 2.723 40.782 38.000 0.097 0.000 1.249 86 I HN -0.205 nan 8.210 nan 0.000 0.429 87 L N 8.358 129.590 121.223 0.015 0.000 2.349 87 L HA 0.588 4.926 4.340 -0.002 0.000 0.278 87 L C -1.024 175.855 176.870 0.015 0.000 0.996 87 L CA -0.455 54.395 54.840 0.017 0.000 0.825 87 L CB 1.749 43.810 42.059 0.004 0.000 1.243 87 L HN 0.319 nan 8.230 nan 0.000 0.412 88 V N 4.914 124.848 119.914 0.032 0.000 2.304 88 V HA 0.376 4.495 4.120 -0.002 0.000 0.278 88 V C -0.081 176.028 176.094 0.026 0.000 1.018 88 V CA -0.583 61.731 62.300 0.023 0.000 0.814 88 V CB 0.914 32.754 31.823 0.027 0.000 1.021 88 V HN 0.783 nan 8.190 nan 0.000 0.440 89 N N 3.712 122.417 118.700 0.009 0.000 2.508 89 N HA 0.121 4.860 4.740 -0.002 0.000 0.253 89 N C 0.927 176.427 175.510 -0.015 0.000 1.145 89 N CA -0.201 52.849 53.050 -0.000 0.000 0.973 89 N CB 0.301 38.783 38.487 -0.007 0.000 1.305 89 N HN 0.719 nan 8.380 nan 0.000 0.506 90 N N 1.995 120.686 118.700 -0.015 0.000 2.510 90 N HA 0.095 4.834 4.740 -0.002 0.000 0.186 90 N C 0.150 175.644 175.510 -0.027 0.000 1.051 90 N CA -0.142 52.899 53.050 -0.015 0.000 0.877 90 N CB 0.303 38.790 38.487 0.000 0.000 1.183 90 N HN 0.440 nan 8.380 nan 0.000 0.443 91 A N -0.140 122.647 122.820 -0.055 0.000 2.584 91 A HA 0.478 4.796 4.320 -0.002 0.000 0.239 91 A C 0.576 178.129 177.584 -0.051 0.000 1.043 91 A CA 0.827 52.817 52.037 -0.079 0.000 0.756 91 A CB -0.678 18.230 19.000 -0.153 0.000 0.963 91 A HN 0.504 nan 8.150 nan 0.000 0.511 92 G N 0.653 109.442 108.800 -0.018 0.000 2.547 92 G HA2 0.583 4.542 3.960 -0.002 0.000 0.291 92 G HA3 0.583 4.542 3.960 -0.002 0.000 0.291 92 G C -0.804 174.147 174.900 0.085 0.000 1.471 92 G CA -0.118 44.998 45.100 0.025 0.000 0.798 92 G HN 1.525 nan 8.290 nan 0.000 0.504 93 I N -2.983 117.667 120.570 0.133 0.000 3.145 93 I HA 0.828 4.997 4.170 -0.002 0.000 0.313 93 I C -1.177 175.089 176.117 0.249 0.000 1.122 93 I CA -1.168 60.228 61.300 0.161 0.000 0.987 93 I CB 2.529 40.603 38.000 0.124 0.000 1.236 93 I HN 0.406 nan 8.210 nan 0.000 0.453 94 Q N 1.149 121.061 119.800 0.186 0.000 2.456 94 Q HA 0.502 4.841 4.340 -0.002 0.000 0.283 94 Q C -1.883 174.227 176.000 0.182 0.000 1.084 94 Q CA -0.726 55.169 55.803 0.153 0.000 0.801 94 Q CB 2.952 31.668 28.738 -0.037 0.000 1.434 94 Q HN 0.873 nan 8.270 nan 0.000 0.419 95 H N -0.583 118.540 119.070 0.089 0.000 3.128 95 H HA 0.375 4.930 4.556 -0.001 0.000 0.336 95 H C -1.502 173.848 175.328 0.037 0.000 1.026 95 H CA -0.001 56.056 56.048 0.015 0.000 1.376 95 H CB 1.247 30.970 29.762 -0.065 0.000 1.882 95 H HN 0.390 nan 8.280 nan 0.000 0.479 96 T N 3.763 118.034 114.554 -0.471 0.000 2.799 96 T HA 0.803 5.152 4.350 -0.002 0.000 0.286 96 T C -0.793 173.733 174.700 -0.291 0.000 0.973 96 T CA 0.318 62.288 62.100 -0.216 0.000 1.035 96 T CB 0.790 69.576 68.868 -0.136 0.000 0.932 96 T HN 0.817 nan 8.240 nan 0.000 0.469 97 A N 5.035 127.874 122.820 0.031 0.000 2.592 97 A HA 0.600 4.919 4.320 -0.002 0.000 0.300 97 A C -3.284 174.493 177.584 0.322 0.000 0.994 97 A CA -1.390 50.699 52.037 0.087 0.000 0.707 97 A CB 0.428 19.391 19.000 -0.062 0.000 1.273 97 A HN 0.518 nan 8.150 nan 0.000 0.413 98 P HA 0.382 nan 4.420 nan 0.000 0.272 98 P C 1.068 178.528 177.300 0.266 0.000 1.223 98 P CA -0.382 62.837 63.100 0.198 0.000 0.784 98 P CB 0.421 32.191 31.700 0.116 0.000 0.923 99 I N 1.521 122.198 120.570 0.178 0.000 2.145 99 I HA -0.315 3.854 4.170 -0.002 0.000 0.244 99 I C 2.204 178.398 176.117 0.128 0.000 1.075 99 I CA 1.759 63.134 61.300 0.125 0.000 1.332 99 I CB -0.653 37.358 38.000 0.019 0.000 1.033 99 I HN 0.532 nan 8.210 nan 0.000 0.410 100 E N 1.456 121.710 120.200 0.091 0.000 2.265 100 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 100 E C 1.224 177.878 176.600 0.092 0.000 0.996 100 E CA 1.356 57.796 56.400 0.067 0.000 0.832 100 E CB -0.382 29.344 29.700 0.043 0.000 0.756 100 E HN 0.654 nan 8.360 nan 0.000 0.491 101 E N -0.360 119.920 120.200 0.132 0.000 2.498 101 E HA 0.144 4.493 4.350 -0.002 0.000 0.203 101 E C -0.480 176.215 176.600 0.158 0.000 1.013 101 E CA -0.524 55.947 56.400 0.117 0.000 0.927 101 E CB 0.086 29.838 29.700 0.087 0.000 1.012 101 E HN 0.075 nan 8.360 nan 0.000 0.482 102 F N 3.068 123.074 119.950 0.092 0.000 2.533 102 F HA 0.112 4.638 4.527 -0.002 0.000 0.378 102 F C -1.972 173.883 175.800 0.092 0.000 1.070 102 F CA -2.270 55.812 58.000 0.138 0.000 1.172 102 F CB 0.491 39.593 39.000 0.170 0.000 1.085 102 F HN -0.157 nan 8.300 nan 0.000 0.552 103 P HA -0.059 nan 4.420 nan 0.000 0.267 103 P C 0.823 178.241 177.300 0.197 0.000 1.205 103 P CA -0.027 63.104 63.100 0.052 0.000 0.765 103 P CB 0.768 32.397 31.700 -0.119 0.000 0.828 104 V N 1.551 121.558 119.914 0.156 0.000 2.392 104 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 104 V C 1.585 177.810 176.094 0.218 0.000 1.059 104 V CA 2.231 64.644 62.300 0.189 0.000 1.051 104 V CB -1.299 30.581 31.823 0.095 0.000 0.658 104 V HN 0.553 nan 8.190 nan 0.000 0.455 105 D N -0.003 120.469 120.400 0.119 0.000 2.178 105 D HA -0.219 4.420 4.640 -0.002 0.000 0.201 105 D C 1.897 178.250 176.300 0.088 0.000 0.980 105 D CA 1.277 55.330 54.000 0.087 0.000 0.842 105 D CB -0.310 40.508 40.800 0.031 0.000 0.948 105 D HN 0.390 nan 8.370 nan 0.000 0.472 106 K N 0.442 120.877 120.400 0.058 0.000 2.062 106 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 106 K C 1.933 178.712 176.600 0.299 0.000 1.051 106 K CA 0.375 56.675 56.287 0.022 0.000 0.941 106 K CB -0.730 31.529 32.500 -0.402 0.000 0.719 106 K HN 0.447 nan 8.250 nan 0.000 0.440 107 W N 3.003 124.489 121.300 0.309 0.000 2.355 107 W HA -0.188 4.471 4.660 -0.002 0.000 0.309 107 W C 1.154 177.741 176.519 0.115 0.000 1.206 107 W CA 1.371 58.860 57.345 0.239 0.000 1.284 107 W CB -0.328 29.214 29.460 0.136 0.000 1.145 107 W HN 0.098 nan 8.180 nan 0.000 0.502 108 N N 1.032 119.882 118.700 0.250 0.000 2.188 108 N HA -0.140 4.598 4.740 -0.002 0.000 0.184 108 N C 1.947 177.458 175.510 0.003 0.000 1.018 108 N CA 2.162 55.282 53.050 0.116 0.000 0.858 108 N CB -0.986 37.610 38.487 0.182 0.000 0.989 108 N HN 0.214 nan 8.380 nan 0.000 0.426 109 A N 1.364 124.205 122.820 0.035 0.000 1.873 109 A HA -0.038 4.281 4.320 -0.002 0.000 0.215 109 A C 2.349 179.926 177.584 -0.011 0.000 1.186 109 A CA 0.865 52.917 52.037 0.025 0.000 0.616 109 A CB -0.672 18.356 19.000 0.045 0.000 0.823 109 A HN 0.180 nan 8.150 nan 0.000 0.442 110 I N -0.016 120.537 120.570 -0.028 0.000 2.226 110 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 110 I C 2.127 178.138 176.117 -0.177 0.000 1.100 110 I CA 0.891 62.158 61.300 -0.056 0.000 1.374 110 I CB -0.229 37.773 38.000 0.003 0.000 1.057 110 I HN 0.249 nan 8.210 nan 0.000 0.413 111 I N 0.936 121.311 120.570 -0.326 0.000 2.315 111 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 111 I C 2.830 178.856 176.117 -0.151 0.000 1.117 111 I CA 1.532 62.632 61.300 -0.334 0.000 1.404 111 I CB -1.556 36.164 38.000 -0.468 0.000 1.071 111 I HN 0.169 nan 8.210 nan 0.000 0.419 112 A N 0.514 123.283 122.820 -0.085 0.000 1.877 112 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 112 A C 2.318 179.905 177.584 0.005 0.000 1.186 112 A CA 1.629 53.663 52.037 -0.006 0.000 0.620 112 A CB -0.745 18.268 19.000 0.022 0.000 0.822 112 A HN 0.365 nan 8.150 nan 0.000 0.443 113 L N -0.353 120.859 121.223 -0.018 0.000 2.130 113 L HA 0.078 4.417 4.340 -0.002 0.000 0.200 113 L C 1.619 178.463 176.870 -0.043 0.000 1.075 113 L CA 1.981 56.809 54.840 -0.019 0.000 0.768 113 L CB -0.688 41.363 42.059 -0.013 0.000 0.933 113 L HN 0.293 nan 8.230 nan 0.000 0.451 114 N N -0.966 117.691 118.700 -0.072 0.000 2.381 114 N HA -0.099 4.640 4.740 -0.002 0.000 0.182 114 N C 1.283 176.719 175.510 -0.123 0.000 1.025 114 N CA 1.377 54.359 53.050 -0.114 0.000 0.888 114 N CB 0.107 38.491 38.487 -0.173 0.000 0.965 114 N HN 0.330 nan 8.380 nan 0.000 0.438 115 L N -1.394 119.766 121.223 -0.105 0.000 2.862 115 L HA 0.307 4.646 4.340 -0.002 0.000 0.169 115 L C 1.754 178.602 176.870 -0.037 0.000 1.164 115 L CA 0.704 55.489 54.840 -0.091 0.000 0.858 115 L CB -0.764 41.217 42.059 -0.131 0.000 1.329 115 L HN -0.175 nan 8.230 nan 0.000 0.514 116 S N 0.548 116.232 115.700 -0.026 0.000 2.387 116 S HA -0.200 4.269 4.470 -0.002 0.000 0.230 116 S C 1.962 176.639 174.600 0.129 0.000 1.035 116 S CA 1.444 59.662 58.200 0.029 0.000 1.014 116 S CB -0.607 62.641 63.200 0.079 0.000 0.836 116 S HN 0.610 nan 8.310 nan 0.000 0.466 117 A N 0.729 123.621 122.820 0.121 0.000 2.015 117 A HA -0.001 4.317 4.320 -0.002 0.000 0.219 117 A C 2.269 179.904 177.584 0.084 0.000 1.163 117 A CA 1.159 53.276 52.037 0.133 0.000 0.646 117 A CB -0.629 18.401 19.000 0.048 0.000 0.806 117 A HN 0.360 nan 8.150 nan 0.000 0.448 118 V N -0.986 118.956 119.914 0.047 0.000 2.307 118 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 118 V C 2.226 178.346 176.094 0.044 0.000 1.045 118 V CA 2.062 64.379 62.300 0.028 0.000 1.024 118 V CB -0.997 30.828 31.823 0.005 0.000 0.651 118 V HN 0.668 nan 8.190 nan 0.000 0.449 119 F N 1.055 120.938 119.950 -0.111 0.000 2.046 119 F HA -0.240 4.285 4.527 -0.002 0.000 0.297 119 F C 2.623 178.343 175.800 -0.133 0.000 1.123 119 F CA 2.213 60.113 58.000 -0.168 0.000 1.199 119 F CB -0.789 38.033 39.000 -0.297 0.000 0.972 119 F HN 0.236 nan 8.300 nan 0.000 0.474 120 H N -0.114 118.846 119.070 -0.183 0.000 2.352 120 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 120 H C 2.506 177.711 175.328 -0.206 0.000 1.097 120 H CA 1.333 57.204 56.048 -0.296 0.000 1.311 120 H CB -1.227 28.511 29.762 -0.040 0.000 1.377 120 H HN 0.490 nan 8.280 nan 0.000 0.504 121 G N -0.226 108.588 108.800 0.022 0.000 2.402 121 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 121 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 121 G C 1.859 176.734 174.900 -0.041 0.000 1.162 121 G CA 1.296 46.413 45.100 0.028 0.000 0.777 121 G HN 0.351 nan 8.290 nan 0.000 0.539 122 T N 1.620 116.120 114.554 -0.089 0.000 2.737 122 T HA 0.048 4.397 4.350 -0.002 0.000 0.265 122 T C 2.850 177.459 174.700 -0.150 0.000 1.038 122 T CA 1.469 63.508 62.100 -0.101 0.000 1.144 122 T CB -0.408 68.410 68.868 -0.082 0.000 0.866 122 T HN 0.352 nan 8.240 nan 0.000 0.434 123 A N 1.426 124.077 122.820 -0.281 0.000 1.908 123 A HA 0.054 4.373 4.320 -0.002 0.000 0.218 123 A C 2.577 180.064 177.584 -0.161 0.000 1.181 123 A CA 2.001 53.867 52.037 -0.286 0.000 0.627 123 A CB -1.020 17.660 19.000 -0.534 0.000 0.818 123 A HN 0.520 nan 8.150 nan 0.000 0.445 124 A N -0.665 122.078 122.820 -0.129 0.000 1.929 124 A HA 0.315 4.633 4.320 -0.002 0.000 0.216 124 A C 2.412 179.954 177.584 -0.070 0.000 1.176 124 A CA 1.693 53.682 52.037 -0.080 0.000 0.628 124 A CB -0.733 18.235 19.000 -0.053 0.000 0.816 124 A HN 0.981 nan 8.150 nan 0.000 0.444 125 A N -0.317 122.462 122.820 -0.068 0.000 1.970 125 A HA 0.139 4.457 4.320 -0.002 0.000 0.216 125 A C 2.076 179.628 177.584 -0.054 0.000 1.170 125 A CA 0.972 52.974 52.037 -0.058 0.000 0.645 125 A CB -0.498 18.474 19.000 -0.047 0.000 0.816 125 A HN 0.429 nan 8.150 nan 0.000 0.447 126 L N -0.407 120.779 121.223 -0.062 0.000 2.013 126 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 126 L C -0.457 176.387 176.870 -0.042 0.000 1.073 126 L CA 1.803 56.611 54.840 -0.054 0.000 0.753 126 L CB -1.465 40.558 42.059 -0.060 0.000 0.890 126 L HN 0.241 nan 8.230 nan 0.000 0.432 127 P HA -0.185 nan 4.420 nan 0.000 0.216 127 P C 1.790 179.074 177.300 -0.026 0.000 1.150 127 P CA 1.490 64.571 63.100 -0.032 0.000 0.837 127 P CB 0.044 31.724 31.700 -0.035 0.000 0.786 128 I N -1.947 118.605 120.570 -0.030 0.000 2.179 128 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 128 I C 2.355 178.470 176.117 -0.003 0.000 1.088 128 I CA 1.718 63.005 61.300 -0.022 0.000 1.357 128 I CB -0.577 37.403 38.000 -0.032 0.000 1.051 128 I HN -0.063 nan 8.210 nan 0.000 0.409 129 M N -0.214 119.383 119.600 -0.004 0.000 2.132 129 M HA -0.219 4.260 4.480 -0.002 0.000 0.263 129 M C 2.353 178.659 176.300 0.011 0.000 1.065 129 M CA 1.768 57.076 55.300 0.014 0.000 1.122 129 M CB -0.414 32.176 32.600 -0.015 0.000 1.365 129 M HN 0.205 nan 8.290 nan 0.000 0.411 130 Q N 0.172 119.966 119.800 -0.009 0.000 2.124 130 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 130 Q C 2.054 178.056 176.000 0.003 0.000 0.977 130 Q CA 1.448 57.245 55.803 -0.009 0.000 0.850 130 Q CB -0.176 28.551 28.738 -0.018 0.000 0.901 130 Q HN 0.428 nan 8.270 nan 0.000 0.429 131 K N 0.737 121.139 120.400 0.003 0.000 2.057 131 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 131 K C 1.927 178.538 176.600 0.019 0.000 1.050 131 K CA 1.316 57.606 56.287 0.006 0.000 0.935 131 K CB 0.152 32.651 32.500 -0.002 0.000 0.715 131 K HN 0.193 nan 8.250 nan 0.000 0.439 132 Q N -0.966 118.855 119.800 0.034 0.000 2.230 132 Q HA 0.019 4.357 4.340 -0.002 0.000 0.202 132 Q C 0.877 176.928 176.000 0.086 0.000 0.963 132 Q CA 0.841 56.678 55.803 0.056 0.000 0.866 132 Q CB 0.305 29.092 28.738 0.082 0.000 0.931 132 Q HN 0.602 nan 8.270 nan 0.000 0.452 133 G N 0.203 109.053 108.800 0.082 0.000 2.160 133 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.244 133 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.244 133 G C -0.825 174.185 174.900 0.183 0.000 1.022 133 G CA 0.312 45.466 45.100 0.090 0.000 0.741 133 G HN 0.345 nan 8.290 nan 0.000 0.508 134 W N -1.179 120.102 121.300 -0.032 0.000 3.818 134 W HA 0.522 5.181 4.660 -0.002 0.000 0.283 134 W C -0.034 176.462 176.519 -0.039 0.000 1.265 134 W CA 0.403 57.726 57.345 -0.036 0.000 1.226 134 W CB 1.109 30.548 29.460 -0.035 0.000 1.281 134 W HN 0.941 nan 8.180 nan 0.000 0.539 135 G N 3.497 111.995 108.800 -0.503 0.000 2.547 135 G HA2 0.650 4.609 3.960 -0.002 0.000 0.291 135 G HA3 0.650 4.609 3.960 -0.002 0.000 0.291 135 G C -2.198 172.328 174.900 -0.622 0.000 1.471 135 G CA -1.141 43.752 45.100 -0.345 0.000 0.798 135 G HN 0.246 nan 8.290 nan 0.000 0.504 136 R N 0.117 120.425 120.500 -0.321 0.000 2.510 136 R HA 0.422 4.760 4.340 -0.002 0.000 0.294 136 R C -1.452 174.773 176.300 -0.125 0.000 1.056 136 R CA -0.672 55.270 56.100 -0.264 0.000 0.918 136 R CB 1.606 31.778 30.300 -0.213 0.000 1.187 136 R HN 0.414 nan 8.270 nan 0.000 0.437 137 I N 4.509 125.007 120.570 -0.120 0.000 2.330 137 I HA 0.407 4.576 4.170 -0.002 0.000 0.289 137 I C 0.162 176.240 176.117 -0.065 0.000 1.001 137 I CA -0.107 61.149 61.300 -0.073 0.000 1.193 137 I CB 1.250 39.208 38.000 -0.069 0.000 1.345 137 I HN 0.408 nan 8.210 nan 0.000 0.461 138 I N 6.565 127.110 120.570 -0.042 0.000 2.359 138 I HA 0.327 4.496 4.170 -0.002 0.000 0.284 138 I C -0.318 175.783 176.117 -0.027 0.000 1.018 138 I CA -0.392 60.888 61.300 -0.034 0.000 1.173 138 I CB 0.601 38.588 38.000 -0.021 0.000 1.326 138 I HN 0.561 nan 8.210 nan 0.000 0.462 139 N N 6.759 125.438 118.700 -0.035 0.000 2.479 139 N HA 0.384 5.123 4.740 -0.002 0.000 0.285 139 N C -0.673 174.812 175.510 -0.042 0.000 1.075 139 N CA -0.740 52.287 53.050 -0.038 0.000 0.967 139 N CB 1.630 40.089 38.487 -0.047 0.000 1.137 139 N HN 0.361 nan 8.380 nan 0.000 0.472 140 I N 2.672 123.218 120.570 -0.040 0.000 2.282 140 I HA 0.189 4.357 4.170 -0.002 0.000 0.290 140 I C 0.961 177.036 176.117 -0.069 0.000 1.090 140 I CA -0.025 61.250 61.300 -0.041 0.000 1.231 140 I CB -0.376 37.612 38.000 -0.020 0.000 1.434 140 I HN 0.622 nan 8.210 nan 0.000 0.487 141 A N 5.057 127.824 122.820 -0.088 0.000 3.988 141 A HA 0.717 5.036 4.320 -0.002 0.000 0.172 141 A C 0.620 178.126 177.584 -0.129 0.000 1.739 141 A CA 0.311 52.272 52.037 -0.127 0.000 1.323 141 A CB 0.356 19.275 19.000 -0.135 0.000 1.178 141 A HN 0.631 nan 8.150 nan 0.000 0.402 142 S N -5.410 110.195 115.700 -0.157 0.000 2.718 142 S HA 0.396 4.865 4.470 -0.002 0.000 0.271 142 S C 0.317 174.722 174.600 -0.325 0.000 0.999 142 S CA 0.631 58.715 58.200 -0.193 0.000 0.899 142 S CB 0.012 63.179 63.200 -0.055 0.000 1.148 142 S HN 1.832 nan 8.310 nan 0.000 0.463 143 A N 0.833 123.288 122.820 -0.607 0.000 2.070 143 A HA 0.040 4.359 4.320 -0.002 0.000 0.220 143 A C 1.255 178.472 177.584 -0.611 0.000 1.159 143 A CA 1.884 53.420 52.037 -0.835 0.000 0.656 143 A CB -1.079 16.848 19.000 -1.789 0.000 0.800 143 A HN 0.868 nan 8.150 nan 0.000 0.453 144 H N -1.305 117.564 119.070 -0.336 0.000 2.553 144 H HA 0.150 4.704 4.556 -0.002 0.000 0.269 144 H C 1.898 177.248 175.328 0.037 0.000 1.011 144 H CA 0.265 56.282 56.048 -0.051 0.000 1.150 144 H CB 0.236 30.076 29.762 0.131 0.000 1.339 144 H HN 0.504 nan 8.280 nan 0.000 0.604 145 G N -0.724 108.033 108.800 -0.071 0.000 2.986 145 G HA2 0.067 4.026 3.960 -0.002 0.000 0.213 145 G HA3 0.067 4.026 3.960 -0.002 0.000 0.213 145 G C 1.024 175.517 174.900 -0.678 0.000 1.156 145 G CA -0.029 44.932 45.100 -0.232 0.000 0.763 145 G HN 0.273 nan 8.290 nan 0.000 0.547 146 L N -0.317 120.662 121.223 -0.407 0.000 2.624 146 L HA 0.306 4.645 4.340 -0.002 0.000 0.222 146 L C 0.727 177.563 176.870 -0.056 0.000 1.046 146 L CA 0.093 54.733 54.840 -0.332 0.000 0.872 146 L CB 0.540 42.473 42.059 -0.210 0.000 1.190 146 L HN 0.110 nan 8.230 nan 0.000 0.487 147 V N -3.344 116.629 119.914 0.098 0.000 3.156 147 V HA 0.959 5.078 4.120 -0.002 0.000 0.311 147 V C -0.611 175.702 176.094 0.366 0.000 1.208 147 V CA -0.671 61.769 62.300 0.234 0.000 1.063 147 V CB 1.560 33.497 31.823 0.190 0.000 1.098 147 V HN -0.024 nan 8.190 nan 0.000 0.452 148 A N 0.159 123.170 122.820 0.318 0.000 2.387 148 A HA 0.989 5.308 4.320 -0.002 0.000 0.298 148 A C -0.264 177.539 177.584 0.365 0.000 1.165 148 A CA -0.601 51.630 52.037 0.324 0.000 0.814 148 A CB 1.775 20.858 19.000 0.138 0.000 1.357 148 A HN 1.206 nan 8.150 nan 0.000 0.443 149 S N -0.988 114.878 115.700 0.276 0.000 2.541 149 S HA 0.558 5.026 4.470 -0.002 0.000 0.271 149 S C -0.353 174.324 174.600 0.128 0.000 1.133 149 S CA -0.258 58.093 58.200 0.253 0.000 0.876 149 S CB 1.590 65.036 63.200 0.410 0.000 1.105 149 S HN 1.645 nan 8.310 nan 0.000 0.470 150 V N 1.800 121.787 119.914 0.121 0.000 2.999 150 V HA 0.372 4.491 4.120 -0.002 0.000 0.307 150 V C 0.441 176.594 176.094 0.098 0.000 1.084 150 V CA -0.365 61.992 62.300 0.095 0.000 1.155 150 V CB -0.213 31.661 31.823 0.085 0.000 0.975 150 V HN 0.990 nan 8.190 nan 0.000 0.490 151 N N 1.420 120.187 118.700 0.111 0.000 2.741 151 N HA -0.191 4.548 4.740 -0.002 0.000 0.251 151 N C 0.192 175.828 175.510 0.209 0.000 1.112 151 N CA 1.593 54.741 53.050 0.163 0.000 0.750 151 N CB -1.106 37.454 38.487 0.122 0.000 1.119 151 N HN 0.966 nan 8.380 nan 0.000 0.561 152 K N -0.555 119.926 120.400 0.136 0.000 2.826 152 K HA 0.174 4.493 4.320 -0.002 0.000 0.206 152 K C 1.256 177.891 176.600 0.058 0.000 1.116 152 K CA 0.443 56.800 56.287 0.117 0.000 1.045 152 K CB 0.568 33.028 32.500 -0.067 0.000 0.758 152 K HN 0.251 nan 8.250 nan 0.000 0.465 153 S N 0.633 116.325 115.700 -0.013 0.000 2.369 153 S HA -0.311 4.158 4.470 -0.002 0.000 0.225 153 S C 2.228 176.789 174.600 -0.065 0.000 1.043 153 S CA 1.534 59.693 58.200 -0.068 0.000 1.074 153 S CB -0.373 62.754 63.200 -0.123 0.000 0.962 153 S HN 0.360 nan 8.310 nan 0.000 0.433 154 A N 0.784 123.436 122.820 -0.279 0.000 1.883 154 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 154 A C 2.116 179.556 177.584 -0.241 0.000 1.186 154 A CA 1.744 53.523 52.037 -0.430 0.000 0.624 154 A CB -1.373 17.384 19.000 -0.404 0.000 0.822 154 A HN 0.692 nan 8.150 nan 0.000 0.444 155 Y N 0.500 120.715 120.300 -0.141 0.000 2.089 155 Y HA -0.203 4.346 4.550 -0.001 0.000 0.282 155 Y C 2.460 178.303 175.900 -0.095 0.000 1.139 155 Y CA 2.190 60.235 58.100 -0.091 0.000 1.123 155 Y CB -0.411 38.031 38.460 -0.031 0.000 0.980 155 Y HN 0.062 nan 8.280 nan 0.000 0.493 156 V N 0.533 120.510 119.914 0.105 0.000 2.380 156 V HA -0.389 3.730 4.120 -0.002 0.000 0.251 156 V C 2.598 178.662 176.094 -0.049 0.000 1.063 156 V CA 1.858 64.188 62.300 0.050 0.000 1.055 156 V CB -1.596 30.231 31.823 0.006 0.000 0.657 156 V HN 0.608 nan 8.190 nan 0.000 0.455 157 A N -0.186 122.570 122.820 -0.106 0.000 1.873 157 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 157 A C 2.437 179.946 177.584 -0.125 0.000 1.186 157 A CA 2.025 53.997 52.037 -0.109 0.000 0.616 157 A CB -0.773 18.187 19.000 -0.066 0.000 0.823 157 A HN 0.566 nan 8.150 nan 0.000 0.442 158 A N -0.263 122.422 122.820 -0.226 0.000 1.877 158 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 158 A C 2.107 179.580 177.584 -0.185 0.000 1.186 158 A CA 1.834 53.730 52.037 -0.234 0.000 0.620 158 A CB -0.385 18.435 19.000 -0.300 0.000 0.822 158 A HN 0.333 nan 8.150 nan 0.000 0.443 159 K N -0.471 119.791 120.400 -0.230 0.000 2.032 159 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 159 K C 1.861 178.426 176.600 -0.059 0.000 1.048 159 K CA 2.017 58.191 56.287 -0.188 0.000 0.927 159 K CB -0.862 31.502 32.500 -0.228 0.000 0.712 159 K HN 0.675 nan 8.250 nan 0.000 0.441 160 H N -0.220 118.779 119.070 -0.118 0.000 2.352 160 H HA -0.078 4.477 4.556 -0.002 0.000 0.299 160 H C 2.082 177.362 175.328 -0.080 0.000 1.097 160 H CA 1.804 57.806 56.048 -0.077 0.000 1.311 160 H CB -0.626 29.109 29.762 -0.046 0.000 1.377 160 H HN 0.412 nan 8.280 nan 0.000 0.504 161 G N -0.306 108.514 108.800 0.034 0.000 2.440 161 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 161 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 161 G C 1.886 176.755 174.900 -0.052 0.000 1.154 161 G CA 1.162 46.248 45.100 -0.024 0.000 0.767 161 G HN 0.325 nan 8.290 nan 0.000 0.552 162 V N 0.470 120.340 119.914 -0.074 0.000 2.343 162 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 162 V C 3.037 179.086 176.094 -0.074 0.000 1.051 162 V CA 1.518 63.771 62.300 -0.078 0.000 1.036 162 V CB -0.388 31.373 31.823 -0.103 0.000 0.654 162 V HN 0.254 nan 8.190 nan 0.000 0.451 163 V N 0.845 120.704 119.914 -0.092 0.000 2.287 163 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 163 V C 2.612 178.663 176.094 -0.073 0.000 1.053 163 V CA 2.327 64.567 62.300 -0.100 0.000 1.027 163 V CB -1.369 30.363 31.823 -0.153 0.000 0.646 163 V HN 0.622 nan 8.190 nan 0.000 0.447 164 G N -0.945 107.821 108.800 -0.057 0.000 2.402 164 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 164 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 164 G C 1.645 176.523 174.900 -0.036 0.000 1.162 164 G CA 0.855 45.930 45.100 -0.041 0.000 0.777 164 G HN 0.444 nan 8.290 nan 0.000 0.539 165 L N 0.592 121.794 121.223 -0.035 0.000 2.083 165 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 165 L C 2.988 179.847 176.870 -0.019 0.000 1.083 165 L CA 1.836 56.665 54.840 -0.018 0.000 0.752 165 L CB -0.506 41.548 42.059 -0.008 0.000 0.899 165 L HN 0.221 nan 8.230 nan 0.000 0.433 166 T N -0.031 114.502 114.554 -0.035 0.000 2.684 166 T HA -0.236 4.113 4.350 -0.002 0.000 0.267 166 T C 1.799 176.475 174.700 -0.041 0.000 1.036 166 T CA 1.720 63.795 62.100 -0.042 0.000 1.148 166 T CB -0.098 68.737 68.868 -0.054 0.000 0.863 166 T HN 0.368 nan 8.240 nan 0.000 0.436 167 K N 0.484 120.859 120.400 -0.041 0.000 2.057 167 K HA -0.021 4.298 4.320 -0.002 0.000 0.207 167 K C 2.348 178.929 176.600 -0.031 0.000 1.049 167 K CA 0.911 57.176 56.287 -0.038 0.000 0.931 167 K CB -0.398 32.080 32.500 -0.037 0.000 0.714 167 K HN 0.155 nan 8.250 nan 0.000 0.440 168 V N 1.471 121.371 119.914 -0.024 0.000 2.307 168 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 168 V C 2.147 178.231 176.094 -0.016 0.000 1.045 168 V CA 2.129 64.420 62.300 -0.016 0.000 1.024 168 V CB -0.725 31.095 31.823 -0.007 0.000 0.651 168 V HN 0.399 nan 8.190 nan 0.000 0.449 169 T N 0.727 115.271 114.554 -0.017 0.000 2.665 169 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 169 T C 2.084 176.760 174.700 -0.040 0.000 1.035 169 T CA 1.865 63.950 62.100 -0.025 0.000 1.151 169 T CB -0.558 68.291 68.868 -0.031 0.000 0.862 169 T HN 0.580 nan 8.240 nan 0.000 0.438 170 A N 1.373 124.165 122.820 -0.047 0.000 1.883 170 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 170 A C 2.373 179.928 177.584 -0.048 0.000 1.186 170 A CA 1.400 53.404 52.037 -0.056 0.000 0.624 170 A CB -0.969 17.998 19.000 -0.056 0.000 0.822 170 A HN 0.489 nan 8.150 nan 0.000 0.444 171 L N -0.834 120.367 121.223 -0.037 0.000 2.083 171 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 171 L C 2.509 179.362 176.870 -0.028 0.000 1.083 171 L CA 1.669 56.491 54.840 -0.030 0.000 0.752 171 L CB -0.660 41.384 42.059 -0.024 0.000 0.899 171 L HN 0.485 nan 8.230 nan 0.000 0.433 172 E N 0.138 120.323 120.200 -0.026 0.000 2.268 172 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 172 E C 0.613 177.195 176.600 -0.029 0.000 0.995 172 E CA 0.920 57.307 56.400 -0.022 0.000 0.836 172 E CB 0.025 29.716 29.700 -0.015 0.000 0.763 172 E HN 0.565 nan 8.360 nan 0.000 0.491 173 N N -0.437 118.238 118.700 -0.041 0.000 2.241 173 N HA 0.170 4.909 4.740 -0.002 0.000 0.238 173 N C -0.819 174.657 175.510 -0.058 0.000 1.244 173 N CA -0.098 52.922 53.050 -0.050 0.000 0.880 173 N CB 1.343 39.792 38.487 -0.063 0.000 1.179 173 N HN -0.012 nan 8.380 nan 0.000 0.513 174 A N 0.439 123.229 122.820 -0.051 0.000 2.567 174 A HA 0.428 4.747 4.320 -0.002 0.000 0.240 174 A C 1.629 179.185 177.584 -0.047 0.000 1.053 174 A CA 0.916 52.922 52.037 -0.052 0.000 0.755 174 A CB -0.535 18.441 19.000 -0.041 0.000 0.978 174 A HN 0.544 nan 8.150 nan 0.000 0.507 175 G N 1.842 110.610 108.800 -0.053 0.000 2.162 175 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 175 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 175 G C 0.698 175.574 174.900 -0.039 0.000 0.976 175 G CA 0.909 45.984 45.100 -0.041 0.000 0.655 175 G HN 0.841 nan 8.290 nan 0.000 0.533 176 K N -0.133 120.236 120.400 -0.053 0.000 2.374 176 K HA 0.411 4.730 4.320 -0.002 0.000 0.196 176 K C 1.884 178.450 176.600 -0.057 0.000 1.023 176 K CA 0.498 56.759 56.287 -0.044 0.000 1.103 176 K CB 0.339 32.812 32.500 -0.046 0.000 0.848 176 K HN 1.219 nan 8.250 nan 0.000 0.528 177 G N 1.726 110.468 108.800 -0.098 0.000 2.175 177 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 177 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 177 G C 0.098 174.772 174.900 -0.377 0.000 0.982 177 G CA -0.227 44.775 45.100 -0.163 0.000 0.641 177 G HN 0.229 nan 8.290 nan 0.000 0.527 178 I N 2.124 122.530 120.570 -0.273 0.000 2.377 178 I HA 0.555 4.723 4.170 -0.002 0.000 0.293 178 I C 0.605 176.564 176.117 -0.264 0.000 0.987 178 I CA -0.216 60.899 61.300 -0.309 0.000 1.185 178 I CB 1.948 39.837 38.000 -0.184 0.000 1.341 178 I HN 0.250 nan 8.210 nan 0.000 0.455 179 T N 2.061 116.432 114.554 -0.306 0.000 2.908 179 T HA 0.566 4.915 4.350 -0.002 0.000 0.290 179 T C -0.889 173.704 174.700 -0.177 0.000 1.034 179 T CA -0.782 61.185 62.100 -0.221 0.000 1.010 179 T CB 1.881 70.608 68.868 -0.235 0.000 1.068 179 T HN 0.675 nan 8.240 nan 0.000 0.481 180 C N 3.610 122.834 119.300 -0.126 0.000 2.446 180 C HA 0.758 5.217 4.460 -0.002 0.000 0.329 180 C C -1.251 173.692 174.990 -0.079 0.000 1.166 180 C CA -0.432 58.528 59.018 -0.097 0.000 1.341 180 C CB -0.317 27.376 27.740 -0.078 0.000 1.970 180 C HN 0.969 nan 8.230 nan 0.000 0.452 181 N N 2.792 121.449 118.700 -0.071 0.000 2.357 181 N HA 0.752 5.491 4.740 -0.002 0.000 0.284 181 N C -1.166 174.314 175.510 -0.050 0.000 1.236 181 N CA -0.367 52.649 53.050 -0.056 0.000 0.774 181 N CB 2.250 40.709 38.487 -0.047 0.000 1.534 181 N HN 0.849 nan 8.380 nan 0.000 0.478 182 A N 1.374 124.163 122.820 -0.051 0.000 2.304 182 A HA 0.571 4.890 4.320 -0.002 0.000 0.314 182 A C -0.127 177.424 177.584 -0.054 0.000 1.187 182 A CA -0.615 51.388 52.037 -0.057 0.000 0.810 182 A CB 0.210 19.165 19.000 -0.075 0.000 1.183 182 A HN 0.607 nan 8.150 nan 0.000 0.487 183 I N 1.941 122.484 120.570 -0.045 0.000 2.396 183 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 183 I C -0.445 175.630 176.117 -0.069 0.000 1.056 183 I CA -0.085 61.191 61.300 -0.040 0.000 1.365 183 I CB 0.862 38.852 38.000 -0.016 0.000 1.407 183 I HN 0.548 nan 8.210 nan 0.000 0.509 184 C N 8.111 127.356 119.300 -0.093 0.000 2.242 184 C HA 0.383 4.842 4.460 -0.002 0.000 0.317 184 C C -2.152 172.738 174.990 -0.166 0.000 1.087 184 C CA -1.602 57.327 59.018 -0.148 0.000 1.535 184 C CB -0.238 27.391 27.740 -0.184 0.000 1.893 184 C HN 0.479 nan 8.230 nan 0.000 0.426 185 P HA 0.423 nan 4.420 nan 0.000 0.278 185 P C 0.383 177.534 177.300 -0.249 0.000 1.258 185 P CA 0.344 63.374 63.100 -0.118 0.000 0.811 185 P CB 0.872 32.556 31.700 -0.028 0.000 1.063 186 G N -0.641 108.073 108.800 -0.143 0.000 2.641 186 G HA2 0.293 4.252 3.960 -0.002 0.000 0.239 186 G HA3 0.293 4.252 3.960 -0.002 0.000 0.239 186 G C -1.137 173.808 174.900 0.075 0.000 1.402 186 G CA -0.953 44.035 45.100 -0.187 0.000 1.046 186 G HN 0.407 nan 8.290 nan 0.000 0.565 187 W N -0.547 120.974 121.300 0.368 0.000 2.295 187 W HA 0.412 5.072 4.660 -0.001 0.000 0.335 187 W C -0.317 176.468 176.519 0.443 0.000 1.351 187 W CA -0.441 57.150 57.345 0.409 0.000 1.273 187 W CB 0.632 30.339 29.460 0.412 0.000 1.214 187 W HN 0.032 nan 8.180 nan 0.000 0.563 188 V N 4.757 125.055 119.914 0.640 0.000 2.482 188 V HA 0.216 4.335 4.120 -0.002 0.000 0.295 188 V C 0.184 176.366 176.094 0.145 0.000 1.026 188 V CA -1.395 61.120 62.300 0.359 0.000 0.856 188 V CB 1.486 33.438 31.823 0.216 0.000 1.001 188 V HN 0.491 nan 8.190 nan 0.000 0.424 189 R N 3.455 123.805 120.500 -0.251 0.000 3.572 189 R HA 0.179 4.518 4.340 -0.002 0.000 0.186 189 R C 0.559 176.730 176.300 -0.215 0.000 1.727 189 R CA 0.204 55.996 56.100 -0.514 0.000 1.267 189 R CB -0.264 29.377 30.300 -1.097 0.000 1.318 189 R HN 0.931 nan 8.270 nan 0.000 0.718 190 T N -1.173 113.337 114.554 -0.073 0.000 2.922 190 T HA 0.382 4.731 4.350 -0.002 0.000 0.281 190 T C -1.865 172.823 174.700 -0.020 0.000 1.005 190 T CA -1.982 60.103 62.100 -0.025 0.000 0.982 190 T CB 1.650 70.537 68.868 0.031 0.000 1.158 190 T HN 0.022 nan 8.240 nan 0.000 0.566 191 P HA 0.048 nan 4.420 nan 0.000 0.222 191 P C 1.563 178.875 177.300 0.020 0.000 1.147 191 P CA 0.371 63.472 63.100 0.003 0.000 0.790 191 P CB -0.020 31.689 31.700 0.014 0.000 0.780 192 L N -1.341 119.908 121.223 0.043 0.000 2.217 192 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 192 L C 1.738 178.651 176.870 0.073 0.000 1.107 192 L CA 1.266 56.146 54.840 0.066 0.000 0.783 192 L CB -0.141 41.974 42.059 0.094 0.000 0.919 192 L HN -0.158 nan 8.230 nan 0.000 0.442 193 V N -0.929 119.027 119.914 0.069 0.000 2.825 193 V HA -0.035 4.084 4.120 -0.002 0.000 0.246 193 V C 2.376 178.450 176.094 -0.034 0.000 1.068 193 V CA 0.690 63.025 62.300 0.059 0.000 1.088 193 V CB -0.153 31.734 31.823 0.106 0.000 0.733 193 V HN 0.317 nan 8.190 nan 0.000 0.468 194 E N 0.777 120.948 120.200 -0.048 0.000 2.118 194 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 194 E C 2.137 178.712 176.600 -0.042 0.000 0.992 194 E CA 1.355 57.718 56.400 -0.062 0.000 0.804 194 E CB -0.186 29.480 29.700 -0.056 0.000 0.741 194 E HN 0.559 nan 8.360 nan 0.000 0.458 195 K N 0.654 121.041 120.400 -0.022 0.000 2.103 195 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 195 K C 2.066 178.650 176.600 -0.027 0.000 1.048 195 K CA 1.442 57.719 56.287 -0.017 0.000 0.930 195 K CB 0.080 32.580 32.500 -0.001 0.000 0.716 195 K HN 0.106 nan 8.250 nan 0.000 0.444 196 Q N -0.123 119.658 119.800 -0.031 0.000 2.212 196 Q HA -0.002 4.337 4.340 -0.002 0.000 0.199 196 Q C 2.053 178.009 176.000 -0.073 0.000 0.950 196 Q CA 0.929 56.707 55.803 -0.041 0.000 0.863 196 Q CB 0.147 28.871 28.738 -0.023 0.000 0.944 196 Q HN 0.359 nan 8.270 nan 0.000 0.465 197 I N 0.836 121.352 120.570 -0.090 0.000 2.353 197 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 197 I C 1.869 177.951 176.117 -0.057 0.000 1.119 197 I CA 1.152 62.399 61.300 -0.089 0.000 1.417 197 I CB -0.152 37.798 38.000 -0.083 0.000 1.078 197 I HN 0.213 nan 8.210 nan 0.000 0.421 198 E N 1.135 121.308 120.200 -0.046 0.000 2.106 198 E HA -0.180 4.168 4.350 -0.002 0.000 0.192 198 E C 2.360 178.942 176.600 -0.030 0.000 0.984 198 E CA 1.210 57.590 56.400 -0.034 0.000 0.806 198 E CB -0.162 29.522 29.700 -0.028 0.000 0.750 198 E HN 0.498 nan 8.360 nan 0.000 0.458 199 A N 1.277 124.078 122.820 -0.032 0.000 1.902 199 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 199 A C 2.167 179.735 177.584 -0.027 0.000 1.181 199 A CA 1.023 53.043 52.037 -0.029 0.000 0.623 199 A CB -0.519 18.462 19.000 -0.031 0.000 0.818 199 A HN 0.131 nan 8.150 nan 0.000 0.443 200 I N -0.832 119.718 120.570 -0.033 0.000 2.315 200 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 200 I C 2.806 178.906 176.117 -0.027 0.000 1.117 200 I CA 1.355 62.636 61.300 -0.031 0.000 1.404 200 I CB -0.275 37.698 38.000 -0.045 0.000 1.071 200 I HN 0.415 nan 8.210 nan 0.000 0.419 201 S N 0.294 115.976 115.700 -0.029 0.000 2.370 201 S HA -0.265 4.203 4.470 -0.002 0.000 0.226 201 S C 2.011 176.600 174.600 -0.018 0.000 1.033 201 S CA 1.738 59.924 58.200 -0.024 0.000 1.011 201 S CB -0.100 63.086 63.200 -0.024 0.000 0.852 201 S HN 0.441 nan 8.310 nan 0.000 0.457 202 Q N -0.204 119.585 119.800 -0.018 0.000 2.008 202 Q HA -0.039 4.300 4.340 -0.002 0.000 0.196 202 Q C 2.662 178.654 176.000 -0.012 0.000 0.973 202 Q CA 1.124 56.919 55.803 -0.014 0.000 0.826 202 Q CB -0.263 28.466 28.738 -0.014 0.000 0.894 202 Q HN 0.490 nan 8.270 nan 0.000 0.439 203 Q N 0.927 120.719 119.800 -0.013 0.000 2.062 203 Q HA -0.208 4.131 4.340 -0.002 0.000 0.209 203 Q C 1.568 177.563 176.000 -0.009 0.000 0.996 203 Q CA 1.638 57.435 55.803 -0.010 0.000 0.859 203 Q CB -0.129 28.603 28.738 -0.010 0.000 0.920 203 Q HN 0.274 nan 8.270 nan 0.000 0.415 204 K N -0.914 119.479 120.400 -0.011 0.000 2.404 204 K HA 0.122 4.441 4.320 -0.002 0.000 0.194 204 K C 0.630 177.223 176.600 -0.011 0.000 1.023 204 K CA 0.423 56.703 56.287 -0.011 0.000 1.094 204 K CB 0.364 32.856 32.500 -0.013 0.000 0.841 204 K HN 0.366 nan 8.250 nan 0.000 0.523 205 G N 3.177 111.971 108.800 -0.011 0.000 2.366 205 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.299 205 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.299 205 G C 0.085 174.978 174.900 -0.011 0.000 1.020 205 G CA 0.798 45.892 45.100 -0.010 0.000 1.026 205 G HN 0.485 nan 8.290 nan 0.000 0.512 206 I N -4.174 116.388 120.570 -0.013 0.000 3.170 206 I HA 0.692 4.861 4.170 -0.002 0.000 0.312 206 I C 0.333 176.442 176.117 -0.014 0.000 1.085 206 I CA -1.572 59.720 61.300 -0.013 0.000 0.999 206 I CB 1.479 39.470 38.000 -0.015 0.000 1.233 206 I HN 0.007 nan 8.210 nan 0.000 0.467 207 D N 1.091 121.483 120.400 -0.012 0.000 2.474 207 D HA -0.077 4.562 4.640 -0.002 0.000 0.232 207 D C 0.747 177.039 176.300 -0.014 0.000 1.177 207 D CA 0.393 54.387 54.000 -0.011 0.000 0.876 207 D CB 1.076 41.870 40.800 -0.009 0.000 1.208 207 D HN 0.652 nan 8.370 nan 0.000 0.464 208 I N 2.310 122.872 120.570 -0.013 0.000 2.233 208 I HA -0.193 3.976 4.170 -0.002 0.000 0.243 208 I C 1.912 178.023 176.117 -0.011 0.000 1.093 208 I CA 1.363 62.653 61.300 -0.016 0.000 1.380 208 I CB -0.172 37.818 38.000 -0.017 0.000 1.067 208 I HN 0.363 nan 8.210 nan 0.000 0.413 209 E N 0.739 120.937 120.200 -0.004 0.000 2.274 209 E HA -0.032 4.317 4.350 -0.002 0.000 0.194 209 E C 2.186 178.789 176.600 0.005 0.000 0.996 209 E CA 1.031 57.436 56.400 0.009 0.000 0.840 209 E CB -0.429 29.278 29.700 0.012 0.000 0.772 209 E HN 0.605 nan 8.360 nan 0.000 0.491 210 A N 1.169 123.986 122.820 -0.006 0.000 1.968 210 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 210 A C 2.345 179.915 177.584 -0.023 0.000 1.169 210 A CA 1.412 53.441 52.037 -0.013 0.000 0.638 210 A CB -0.247 18.745 19.000 -0.014 0.000 0.812 210 A HN 0.240 nan 8.150 nan 0.000 0.446 211 A N -0.036 122.769 122.820 -0.025 0.000 1.897 211 A HA 0.264 4.583 4.320 -0.002 0.000 0.215 211 A C 2.458 180.011 177.584 -0.053 0.000 1.181 211 A CA 1.689 53.703 52.037 -0.039 0.000 0.620 211 A CB -0.919 18.058 19.000 -0.038 0.000 0.821 211 A HN 0.958 nan 8.150 nan 0.000 0.443 212 A N -0.288 122.519 122.820 -0.021 0.000 1.972 212 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 212 A C 2.231 179.799 177.584 -0.028 0.000 1.169 212 A CA 1.502 53.553 52.037 0.024 0.000 0.635 212 A CB -0.436 18.640 19.000 0.127 0.000 0.810 212 A HN 0.524 nan 8.150 nan 0.000 0.446 213 R N -0.872 119.609 120.500 -0.032 0.000 2.092 213 R HA -0.102 4.237 4.340 -0.002 0.000 0.231 213 R C 2.208 178.448 176.300 -0.099 0.000 1.119 213 R CA 1.434 57.494 56.100 -0.067 0.000 0.970 213 R CB -0.194 30.084 30.300 -0.036 0.000 0.864 213 R HN 0.721 nan 8.270 nan 0.000 0.440 214 E N 0.685 120.834 120.200 -0.085 0.000 2.072 214 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 214 E C 2.004 178.535 176.600 -0.116 0.000 0.985 214 E CA 0.683 57.033 56.400 -0.083 0.000 0.801 214 E CB 0.023 29.686 29.700 -0.061 0.000 0.750 214 E HN 0.190 nan 8.360 nan 0.000 0.452 215 L N 0.663 121.780 121.223 -0.177 0.000 2.083 215 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 215 L C 2.126 178.797 176.870 -0.332 0.000 1.083 215 L CA 1.101 55.761 54.840 -0.301 0.000 0.752 215 L CB -0.045 41.719 42.059 -0.491 0.000 0.899 215 L HN 0.184 nan 8.230 nan 0.000 0.433 216 L N -0.804 120.213 121.223 -0.344 0.000 2.023 216 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 216 L C 2.820 179.612 176.870 -0.131 0.000 1.073 216 L CA 1.071 55.743 54.840 -0.281 0.000 0.745 216 L CB -0.768 41.031 42.059 -0.434 0.000 0.900 216 L HN 0.329 nan 8.230 nan 0.000 0.435 217 A N -0.140 122.602 122.820 -0.130 0.000 1.927 217 A HA -0.330 3.988 4.320 -0.002 0.000 0.220 217 A C 2.211 179.738 177.584 -0.096 0.000 1.185 217 A CA 2.353 54.332 52.037 -0.097 0.000 0.639 217 A CB -0.676 18.276 19.000 -0.079 0.000 0.820 217 A HN 0.549 nan 8.150 nan 0.000 0.451 218 E N -1.184 118.964 120.200 -0.087 0.000 2.150 218 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 218 E C 1.323 177.802 176.600 -0.202 0.000 0.985 218 E CA 1.209 57.551 56.400 -0.097 0.000 0.814 218 E CB 0.078 29.751 29.700 -0.044 0.000 0.752 218 E HN 0.437 nan 8.360 nan 0.000 0.466 219 K N -0.490 119.742 120.400 -0.280 0.000 2.474 219 K HA 0.141 4.460 4.320 -0.002 0.000 0.204 219 K C 0.086 176.276 176.600 -0.683 0.000 1.220 219 K CA 0.061 55.880 56.287 -0.781 0.000 0.966 219 K CB 0.969 32.566 32.500 -1.506 0.000 1.049 219 K HN -0.005 nan 8.250 nan 0.000 0.554 220 Q N 1.447 121.101 119.800 -0.243 0.000 2.413 220 Q HA 0.205 4.544 4.340 -0.002 0.000 0.258 220 Q C -2.193 173.772 176.000 -0.057 0.000 1.037 220 Q CA -2.049 53.716 55.803 -0.063 0.000 0.764 220 Q CB 1.856 30.653 28.738 0.098 0.000 1.217 220 Q HN -0.177 nan 8.270 nan 0.000 0.490 221 P HA -0.278 nan 4.420 nan 0.000 0.217 221 P C 1.074 178.359 177.300 -0.024 0.000 1.151 221 P CA 1.752 64.830 63.100 -0.036 0.000 0.849 221 P CB 0.241 31.931 31.700 -0.018 0.000 0.787 222 S N -0.711 114.985 115.700 -0.007 0.000 2.419 222 S HA -0.125 4.344 4.470 -0.002 0.000 0.233 222 S C 1.230 175.815 174.600 -0.025 0.000 1.016 222 S CA 0.788 58.985 58.200 -0.005 0.000 0.974 222 S CB -1.345 61.864 63.200 0.015 0.000 0.786 222 S HN 0.125 nan 8.310 nan 0.000 0.492 223 L N -0.229 120.962 121.223 -0.053 0.000 3.865 223 L HA -0.210 4.129 4.340 -0.002 0.000 0.408 223 L C -0.488 176.321 176.870 -0.102 0.000 1.209 223 L CA 0.472 55.256 54.840 -0.092 0.000 0.940 223 L CB -2.224 39.796 42.059 -0.065 0.000 1.971 223 L HN 0.571 nan 8.230 nan 0.000 0.899 224 Q N -0.932 118.815 119.800 -0.089 0.000 2.331 224 Q HA 0.592 4.931 4.340 -0.002 0.000 0.272 224 Q C -0.598 175.385 176.000 -0.028 0.000 1.062 224 Q CA -0.795 54.989 55.803 -0.031 0.000 0.806 224 Q CB 2.119 30.879 28.738 0.036 0.000 1.312 224 Q HN 0.028 nan 8.270 nan 0.000 0.431 225 F N 0.421 120.431 119.950 0.100 0.000 2.440 225 F HA 0.202 4.728 4.527 -0.002 0.000 0.323 225 F C 0.477 176.352 175.800 0.125 0.000 1.192 225 F CA -0.432 57.653 58.000 0.142 0.000 1.252 225 F CB 0.703 39.771 39.000 0.114 0.000 1.214 225 F HN 0.185 nan 8.300 nan 0.000 0.578 226 V N 1.110 121.246 119.914 0.370 0.000 2.509 226 V HA 0.258 4.376 4.120 -0.002 0.000 0.284 226 V C 0.173 176.390 176.094 0.205 0.000 1.047 226 V CA -0.706 61.729 62.300 0.225 0.000 0.952 226 V CB 1.406 33.340 31.823 0.185 0.000 0.988 226 V HN 0.849 nan 8.190 nan 0.000 0.469 227 T N 2.630 117.267 114.554 0.138 0.000 2.909 227 T HA 0.372 4.721 4.350 -0.002 0.000 0.286 227 T C -1.908 172.840 174.700 0.080 0.000 1.002 227 T CA -1.962 60.200 62.100 0.103 0.000 1.074 227 T CB 1.739 70.656 68.868 0.081 0.000 0.984 227 T HN 0.405 nan 8.240 nan 0.000 0.495 228 P HA -0.067 nan 4.420 nan 0.000 0.218 228 P C 1.392 178.721 177.300 0.048 0.000 1.148 228 P CA 0.812 63.945 63.100 0.055 0.000 0.822 228 P CB 0.165 31.893 31.700 0.046 0.000 0.784 229 E N -0.151 120.078 120.200 0.048 0.000 2.077 229 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 229 E C 2.016 178.639 176.600 0.039 0.000 0.989 229 E CA 1.111 57.535 56.400 0.042 0.000 0.800 229 E CB -0.214 29.513 29.700 0.044 0.000 0.746 229 E HN 0.247 nan 8.360 nan 0.000 0.452 230 Q N 0.202 120.029 119.800 0.045 0.000 2.096 230 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 230 Q C 2.401 178.425 176.000 0.039 0.000 0.982 230 Q CA 1.530 57.357 55.803 0.041 0.000 0.850 230 Q CB -0.080 28.686 28.738 0.047 0.000 0.901 230 Q HN 0.359 nan 8.270 nan 0.000 0.422 231 L N -0.532 120.717 121.223 0.043 0.000 2.083 231 L HA -0.126 4.212 4.340 -0.002 0.000 0.209 231 L C 2.363 179.256 176.870 0.038 0.000 1.083 231 L CA 1.053 55.917 54.840 0.039 0.000 0.752 231 L CB -0.779 41.305 42.059 0.041 0.000 0.899 231 L HN 0.365 nan 8.230 nan 0.000 0.433 232 G N -0.208 108.613 108.800 0.034 0.000 2.418 232 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 232 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 232 G C 1.601 176.521 174.900 0.033 0.000 1.158 232 G CA 0.701 45.817 45.100 0.026 0.000 0.771 232 G HN 0.476 nan 8.290 nan 0.000 0.545 233 G N 1.171 109.993 108.800 0.037 0.000 2.440 233 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.218 233 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.218 233 G C 2.040 176.992 174.900 0.086 0.000 1.154 233 G CA 1.578 46.707 45.100 0.050 0.000 0.767 233 G HN 0.645 nan 8.290 nan 0.000 0.552 234 A N 1.164 124.030 122.820 0.077 0.000 1.902 234 A HA 0.264 4.583 4.320 -0.002 0.000 0.217 234 A C 2.835 180.504 177.584 0.142 0.000 1.181 234 A CA 2.273 54.378 52.037 0.114 0.000 0.623 234 A CB -0.813 18.228 19.000 0.069 0.000 0.818 234 A HN 0.814 nan 8.150 nan 0.000 0.443 235 A N -0.623 122.246 122.820 0.082 0.000 1.902 235 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 235 A C 2.234 179.853 177.584 0.058 0.000 1.181 235 A CA 1.800 53.871 52.037 0.056 0.000 0.623 235 A CB -0.947 18.073 19.000 0.034 0.000 0.818 235 A HN 0.388 nan 8.150 nan 0.000 0.443 236 V N -1.172 118.785 119.914 0.071 0.000 2.343 236 V HA -0.238 3.881 4.120 -0.002 0.000 0.247 236 V C 2.274 178.422 176.094 0.090 0.000 1.051 236 V CA 2.158 64.497 62.300 0.065 0.000 1.036 236 V CB -0.878 30.979 31.823 0.057 0.000 0.654 236 V HN 0.665 nan 8.190 nan 0.000 0.451 237 F N 0.378 120.335 119.950 0.011 0.000 2.134 237 F HA -0.153 4.374 4.527 -0.002 0.000 0.299 237 F C 2.013 177.823 175.800 0.015 0.000 1.097 237 F CA 1.604 59.612 58.000 0.014 0.000 1.264 237 F CB -0.323 38.681 39.000 0.006 0.000 1.001 237 F HN 0.033 nan 8.300 nan 0.000 0.479 238 L N -0.412 120.716 121.223 -0.158 0.000 2.265 238 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 238 L C 2.050 178.784 176.870 -0.227 0.000 1.117 238 L CA 1.310 56.003 54.840 -0.245 0.000 0.782 238 L CB -0.680 41.344 42.059 -0.058 0.000 0.914 238 L HN 0.109 nan 8.230 nan 0.000 0.441 239 S N -1.035 114.595 115.700 -0.117 0.000 2.593 239 S HA 0.021 4.490 4.470 -0.002 0.000 0.217 239 S C 0.954 175.585 174.600 0.053 0.000 0.966 239 S CA 0.080 58.283 58.200 0.004 0.000 0.914 239 S CB -0.012 63.236 63.200 0.081 0.000 0.776 239 S HN 0.527 nan 8.310 nan 0.000 0.523 240 S N 1.268 116.906 115.700 -0.104 0.000 2.645 240 S HA 0.644 5.113 4.470 -0.002 0.000 0.266 240 S C 1.297 175.865 174.600 -0.053 0.000 1.258 240 S CA -0.237 57.922 58.200 -0.067 0.000 0.990 240 S CB 1.159 64.282 63.200 -0.128 0.000 0.967 240 S HN 0.185 nan 8.310 nan 0.000 0.556 241 A N 0.997 123.824 122.820 0.013 0.000 2.066 241 A HA 0.292 4.610 4.320 -0.002 0.000 0.218 241 A C 2.246 179.814 177.584 -0.026 0.000 1.157 241 A CA 1.253 53.312 52.037 0.038 0.000 0.670 241 A CB -1.477 17.558 19.000 0.058 0.000 0.804 241 A HN 1.344 nan 8.150 nan 0.000 0.453 242 A N -0.519 122.264 122.820 -0.061 0.000 2.121 242 A HA 0.294 4.613 4.320 -0.002 0.000 0.218 242 A C 1.964 179.477 177.584 -0.118 0.000 1.154 242 A CA 1.472 53.489 52.037 -0.033 0.000 0.679 242 A CB -0.472 18.578 19.000 0.085 0.000 0.795 242 A HN 1.023 nan 8.150 nan 0.000 0.458 243 A N -0.836 121.806 122.820 -0.296 0.000 2.423 243 A HA 0.271 4.590 4.320 -0.002 0.000 0.246 243 A C 1.069 178.544 177.584 -0.181 0.000 1.278 243 A CA 0.526 52.376 52.037 -0.311 0.000 0.903 243 A CB -0.237 18.416 19.000 -0.579 0.000 0.997 243 A HN 0.297 nan 8.150 nan 0.000 0.510 244 D N 0.144 120.472 120.400 -0.119 0.000 2.158 244 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 244 D C 1.272 177.515 176.300 -0.095 0.000 0.995 244 D CA 1.268 55.209 54.000 -0.098 0.000 0.846 244 D CB 0.144 40.925 40.800 -0.032 0.000 0.941 244 D HN 0.295 nan 8.370 nan 0.000 0.456 245 Q N -0.739 119.022 119.800 -0.064 0.000 2.204 245 Q HA 0.199 4.538 4.340 -0.002 0.000 0.209 245 Q C 0.041 176.013 176.000 -0.046 0.000 0.861 245 Q CA -0.128 55.645 55.803 -0.049 0.000 0.971 245 Q CB 0.340 29.063 28.738 -0.025 0.000 1.095 245 Q HN 0.344 nan 8.270 nan 0.000 0.486 246 M N 0.771 120.333 119.600 -0.064 0.000 2.061 246 M HA 0.327 4.806 4.480 -0.002 0.000 0.346 246 M C -1.060 175.196 176.300 -0.072 0.000 1.112 246 M CA 0.120 55.393 55.300 -0.045 0.000 1.021 246 M CB 1.029 33.613 32.600 -0.026 0.000 1.530 246 M HN -0.091 nan 8.290 nan 0.000 0.437 247 T N 2.371 116.889 114.554 -0.060 0.000 2.942 247 T HA 0.567 4.916 4.350 -0.002 0.000 0.327 247 T C 0.220 174.887 174.700 -0.056 0.000 1.360 247 T CA 0.554 62.610 62.100 -0.072 0.000 1.055 247 T CB 1.355 70.170 68.868 -0.089 0.000 1.261 247 T HN 1.009 nan 8.240 nan 0.000 0.485 248 G N 2.184 110.949 108.800 -0.057 0.000 2.198 248 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.260 248 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.260 248 G C 0.221 175.094 174.900 -0.044 0.000 1.025 248 G CA 0.854 45.925 45.100 -0.049 0.000 0.769 248 G HN 1.042 nan 8.290 nan 0.000 0.507 249 T N -0.977 113.551 114.554 -0.043 0.000 2.773 249 T HA 0.819 5.168 4.350 -0.002 0.000 0.278 249 T C 0.355 175.029 174.700 -0.043 0.000 1.011 249 T CA 0.689 62.766 62.100 -0.039 0.000 1.014 249 T CB 1.568 70.421 68.868 -0.025 0.000 1.293 249 T HN 0.958 nan 8.240 nan 0.000 0.554 250 T N 0.829 115.356 114.554 -0.045 0.000 2.888 250 T HA 0.679 5.028 4.350 -0.002 0.000 0.284 250 T C -0.685 173.993 174.700 -0.037 0.000 1.017 250 T CA -0.837 61.230 62.100 -0.055 0.000 1.022 250 T CB 1.029 69.848 68.868 -0.082 0.000 1.013 250 T HN 0.475 nan 8.240 nan 0.000 0.465 251 L N 2.541 123.743 121.223 -0.034 0.000 2.337 251 L HA 0.417 4.756 4.340 -0.002 0.000 0.269 251 L C -0.363 176.483 176.870 -0.040 0.000 1.018 251 L CA -0.532 54.299 54.840 -0.016 0.000 0.876 251 L CB 1.173 43.243 42.059 0.019 0.000 1.236 251 L HN 0.801 nan 8.230 nan 0.000 0.436 252 S N 5.998 121.668 115.700 -0.050 0.000 2.411 252 S HA 0.442 4.911 4.470 -0.002 0.000 0.294 252 S C 0.004 174.577 174.600 -0.045 0.000 1.115 252 S CA -0.361 57.798 58.200 -0.068 0.000 1.071 252 S CB 0.385 63.538 63.200 -0.079 0.000 0.967 252 S HN 0.454 nan 8.310 nan 0.000 0.488 253 L N 4.405 125.603 121.223 -0.042 0.000 2.435 253 L HA 0.379 4.718 4.340 -0.002 0.000 0.253 253 L C -0.216 176.652 176.870 -0.003 0.000 1.087 253 L CA -0.423 54.410 54.840 -0.011 0.000 0.950 253 L CB 0.277 42.338 42.059 0.003 0.000 1.304 253 L HN 0.583 nan 8.230 nan 0.000 0.453 254 D N -0.565 119.841 120.400 0.011 0.000 2.563 254 D HA 0.132 4.771 4.640 -0.002 0.000 0.237 254 D C 1.169 177.556 176.300 0.144 0.000 1.282 254 D CA -0.063 53.972 54.000 0.058 0.000 0.816 254 D CB 0.776 41.565 40.800 -0.018 0.000 1.066 254 D HN 0.406 nan 8.370 nan 0.000 0.501 255 G N 0.190 109.047 108.800 0.095 0.000 2.296 255 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.282 255 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.282 255 G C 1.228 176.176 174.900 0.079 0.000 1.014 255 G CA 0.624 45.774 45.100 0.083 0.000 0.812 255 G HN 1.480 nan 8.290 nan 0.000 0.508 256 G N -2.310 106.542 108.800 0.087 0.000 2.179 256 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.220 256 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.220 256 G C 1.297 176.273 174.900 0.128 0.000 0.990 256 G CA 0.888 46.034 45.100 0.076 0.000 0.646 256 G HN 1.093 nan 8.290 nan 0.000 0.517 257 W N 2.398 123.661 121.300 -0.062 0.000 2.290 257 W HA -0.245 4.415 4.660 -0.000 0.000 0.328 257 W C 2.291 178.763 176.519 -0.079 0.000 1.272 257 W CA 3.587 60.879 57.345 -0.089 0.000 1.262 257 W CB -1.120 28.247 29.460 -0.156 0.000 1.151 257 W HN 0.663 nan 8.180 nan 0.000 0.473 258 T N -1.707 113.017 114.554 0.283 0.000 3.169 258 T HA 0.387 4.736 4.350 -0.002 0.000 0.250 258 T C 1.627 176.378 174.700 0.085 0.000 1.111 258 T CA 0.656 62.849 62.100 0.156 0.000 1.010 258 T CB -0.198 68.686 68.868 0.026 0.000 0.984 258 T HN 0.115 nan 8.240 nan 0.000 0.537 259 A N 2.034 124.900 122.820 0.076 0.000 2.067 259 A HA 0.240 4.559 4.320 -0.002 0.000 0.217 259 A C 1.468 179.072 177.584 0.034 0.000 1.156 259 A CA -0.004 52.057 52.037 0.041 0.000 0.683 259 A CB -0.185 18.834 19.000 0.031 0.000 0.808 259 A HN 0.761 nan 8.150 nan 0.000 0.455 260 R N 0.000 120.524 120.500 0.040 0.000 2.786 260 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 260 R CA 0.000 56.114 56.100 0.023 0.000 0.921 260 R CB 0.000 30.300 30.300 0.001 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535