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 3pca_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.281 121.852 120.570 0.002 0.000 2.474 2 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 2 I C 0.226 176.344 176.117 0.002 0.000 1.048 2 I CA 0.023 61.324 61.300 0.002 0.000 1.383 2 I CB 0.429 38.430 38.000 0.002 0.000 1.412 2 I HN 0.278 nan 8.210 nan 0.000 0.531 3 E N 5.624 125.825 120.200 0.001 0.000 2.224 3 E HA 0.428 4.778 4.350 -0.000 0.000 0.265 3 E C -0.624 175.976 176.600 0.001 0.000 0.878 3 E CA -0.872 55.529 56.400 0.001 0.000 0.759 3 E CB 2.596 32.296 29.700 0.001 0.000 1.164 3 E HN 0.199 nan 8.360 nan 0.000 0.414 4 L N 1.328 122.552 121.223 0.001 0.000 2.642 4 L HA 0.388 4.728 4.340 -0.000 0.000 0.229 4 L C 0.524 177.395 176.870 0.001 0.000 1.179 4 L CA -0.612 54.228 54.840 0.001 0.000 0.834 4 L CB 0.115 42.175 42.059 0.002 0.000 1.515 4 L HN 0.461 nan 8.230 nan 0.000 0.512 5 L N 1.791 123.014 121.223 0.000 0.000 2.456 5 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 5 L C -1.829 175.041 176.870 0.000 0.000 1.189 5 L CA -1.610 53.230 54.840 -0.000 0.000 0.846 5 L CB 0.010 42.069 42.059 -0.001 0.000 1.111 5 L HN 0.471 nan 8.230 nan 0.000 0.475 6 P HA 0.106 nan 4.420 nan 0.000 0.275 6 P C -0.613 176.688 177.300 0.001 0.000 1.227 6 P CA -0.500 62.601 63.100 0.000 0.000 0.781 6 P CB 0.611 32.311 31.700 -0.000 0.000 0.906 7 E N 1.278 121.479 120.200 0.003 0.000 2.373 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.267 7 E C -0.496 176.108 176.600 0.006 0.000 1.032 7 E CA -0.304 56.099 56.400 0.006 0.000 0.889 7 E CB 0.353 30.058 29.700 0.009 0.000 0.984 7 E HN 0.341 nan 8.360 nan 0.000 0.425 8 T N 6.258 120.817 114.554 0.008 0.000 2.908 8 T HA 0.079 4.429 4.350 -0.000 0.000 0.301 8 T C -2.190 172.519 174.700 0.014 0.000 1.019 8 T CA -0.803 61.302 62.100 0.008 0.000 1.152 8 T CB 0.343 69.215 68.868 0.007 0.000 0.966 8 T HN 0.416 nan 8.240 nan 0.000 0.540 9 P HA 0.220 nan 4.420 nan 0.000 0.271 9 P C -0.240 177.073 177.300 0.022 0.000 1.216 9 P CA -0.391 62.716 63.100 0.011 0.000 0.776 9 P CB 0.575 32.278 31.700 0.005 0.000 0.881 10 S N 2.192 117.909 115.700 0.029 0.000 2.603 10 S HA 0.260 4.730 4.470 -0.000 0.000 0.268 10 S C -0.534 174.088 174.600 0.036 0.000 1.317 10 S CA -0.334 57.898 58.200 0.053 0.000 1.012 10 S CB -0.019 63.223 63.200 0.070 0.000 0.926 10 S HN 0.319 nan 8.310 nan 0.000 0.539 11 Q N 1.088 120.918 119.800 0.050 0.000 2.456 11 Q HA 0.266 4.605 4.340 -0.000 0.000 0.284 11 Q C -0.514 175.518 176.000 0.053 0.000 1.061 11 Q CA -0.660 55.163 55.803 0.033 0.000 0.799 11 Q CB 1.525 30.274 28.738 0.018 0.000 1.445 11 Q HN 0.784 nan 8.270 nan 0.000 0.411 12 T N -0.033 114.541 114.554 0.034 0.000 2.906 12 T HA 0.158 4.507 4.350 -0.000 0.000 0.320 12 T C 1.159 175.883 174.700 0.040 0.000 1.088 12 T CA 0.840 62.965 62.100 0.042 0.000 1.120 12 T CB 0.519 69.393 68.868 0.010 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.550 13 A N 3.187 126.043 122.820 0.061 0.000 2.014 13 A HA 0.489 4.809 4.320 -0.000 0.000 0.218 13 A C 1.442 178.995 177.584 -0.051 0.000 1.163 13 A CA 1.059 53.094 52.037 -0.004 0.000 0.652 13 A CB -1.324 17.680 19.000 0.008 0.000 0.808 13 A HN 1.986 nan 8.150 nan 0.000 0.449 14 G N -1.490 107.283 108.800 -0.046 0.000 2.781 14 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.683 14 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.683 14 G C -1.388 173.409 174.900 -0.171 0.000 1.390 14 G CA -0.195 44.845 45.100 -0.100 0.000 0.850 14 G HN 0.174 nan 8.290 nan 0.000 0.557 15 P HA -0.023 nan 4.420 nan 0.000 0.223 15 P C 0.712 177.766 177.300 -0.410 0.000 1.151 15 P CA 1.489 64.321 63.100 -0.447 0.000 0.787 15 P CB -0.018 31.224 31.700 -0.762 0.000 0.788 16 Y N -1.351 118.946 120.300 -0.005 0.000 2.571 16 Y HA 0.153 4.702 4.550 -0.001 0.000 0.275 16 Y C 2.265 178.124 175.900 -0.068 0.000 1.179 16 Y CA -0.916 57.188 58.100 0.008 0.000 1.242 16 Y CB -1.195 37.262 38.460 -0.005 0.000 1.126 16 Y HN -0.235 nan 8.280 nan 0.000 0.524 17 V N 0.364 120.204 119.914 -0.124 0.000 2.439 17 V HA -0.388 3.731 4.120 -0.000 0.000 0.253 17 V C 1.862 177.753 176.094 -0.339 0.000 1.074 17 V CA 2.453 64.564 62.300 -0.314 0.000 1.076 17 V CB -0.257 31.296 31.823 -0.450 0.000 0.664 17 V HN 0.556 nan 8.190 nan 0.000 0.461 18 H N 0.287 119.369 119.070 0.021 0.000 2.387 18 H HA -0.146 4.409 4.556 -0.000 0.000 0.299 18 H C 2.270 177.595 175.328 -0.004 0.000 1.099 18 H CA 2.230 58.305 56.048 0.044 0.000 1.315 18 H CB -0.444 29.439 29.762 0.201 0.000 1.380 18 H HN 0.638 nan 8.280 nan 0.000 0.513 19 I N -0.464 120.180 120.570 0.124 0.000 2.335 19 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 19 I C 2.226 178.330 176.117 -0.021 0.000 1.129 19 I CA 2.001 63.329 61.300 0.046 0.000 1.402 19 I CB -0.404 37.621 38.000 0.042 0.000 1.069 19 I HN 0.264 nan 8.210 nan 0.000 0.424 20 G N 1.447 110.204 108.800 -0.071 0.000 2.441 20 G HA2 0.127 4.087 3.960 -0.000 0.000 0.212 20 G HA3 0.127 4.087 3.960 -0.000 0.000 0.212 20 G C 1.530 176.349 174.900 -0.135 0.000 1.164 20 G CA 0.324 45.358 45.100 -0.110 0.000 0.811 20 G HN 0.422 nan 8.290 nan 0.000 0.535 21 L N -0.227 120.866 121.223 -0.217 0.000 2.766 21 L HA 0.513 4.853 4.340 -0.000 0.000 0.242 21 L C 0.844 177.725 176.870 0.017 0.000 1.136 21 L CA 0.205 54.920 54.840 -0.207 0.000 0.933 21 L CB 0.759 42.385 42.059 -0.721 0.000 1.241 21 L HN 0.231 nan 8.230 nan 0.000 0.522 22 A N -0.094 122.734 122.820 0.014 0.000 3.422 22 A HA 0.392 4.712 4.320 -0.000 0.000 0.271 22 A C 0.505 178.011 177.584 -0.130 0.000 1.104 22 A CA -0.361 51.649 52.037 -0.045 0.000 0.899 22 A CB 0.140 19.342 19.000 0.336 0.000 1.309 22 A HN 0.049 nan 8.150 nan 0.000 0.580 23 L N 0.574 121.702 121.223 -0.159 0.000 1.991 23 L HA -0.266 4.074 4.340 -0.000 0.000 0.221 23 L C 2.508 179.296 176.870 -0.138 0.000 1.079 23 L CA 2.646 57.417 54.840 -0.115 0.000 0.778 23 L CB -0.620 41.385 42.059 -0.091 0.000 0.893 23 L HN 0.734 nan 8.230 nan 0.000 0.437 24 E N -0.711 119.339 120.200 -0.250 0.000 2.049 24 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 24 E C 2.221 178.724 176.600 -0.162 0.000 1.007 24 E CA 1.437 57.706 56.400 -0.218 0.000 0.809 24 E CB -0.419 29.092 29.700 -0.316 0.000 0.749 24 E HN 0.553 nan 8.360 nan 0.000 0.450 25 A N 1.453 124.139 122.820 -0.222 0.000 1.978 25 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 25 A C 2.354 179.891 177.584 -0.079 0.000 1.170 25 A CA 1.798 53.691 52.037 -0.239 0.000 0.636 25 A CB -0.556 18.246 19.000 -0.330 0.000 0.810 25 A HN 0.305 nan 8.150 nan 0.000 0.448 26 A N -1.674 121.177 122.820 0.052 0.000 2.168 26 A HA 0.375 4.695 4.320 -0.000 0.000 0.215 26 A C 1.777 179.434 177.584 0.120 0.000 1.152 26 A CA 1.300 53.449 52.037 0.187 0.000 0.716 26 A CB -0.995 18.101 19.000 0.160 0.000 0.794 26 A HN 2.023 nan 8.150 nan 0.000 0.465 27 G N -0.586 108.243 108.800 0.049 0.000 2.248 27 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.263 27 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.263 27 G C -0.518 174.387 174.900 0.007 0.000 1.082 27 G CA 0.140 45.257 45.100 0.028 0.000 0.863 27 G HN 0.494 nan 8.290 nan 0.000 0.495 28 N N 0.041 118.734 118.700 -0.012 0.000 2.312 28 N HA 0.633 5.373 4.740 -0.000 0.000 0.296 28 N C -2.694 172.795 175.510 -0.035 0.000 1.193 28 N CA -1.583 51.455 53.050 -0.019 0.000 0.773 28 N CB 2.080 40.558 38.487 -0.015 0.000 1.435 28 N HN 0.020 nan 8.380 nan 0.000 0.484 29 P HA 0.035 nan 4.420 nan 0.000 0.264 29 P C 0.017 177.294 177.300 -0.038 0.000 1.193 29 P CA 0.092 63.174 63.100 -0.030 0.000 0.763 29 P CB -0.019 31.668 31.700 -0.021 0.000 0.810 30 T N 1.389 115.916 114.554 -0.045 0.000 2.862 30 T HA 0.523 4.872 4.350 -0.000 0.000 0.276 30 T C 0.474 175.159 174.700 -0.025 0.000 0.974 30 T CA -0.836 61.235 62.100 -0.048 0.000 0.966 30 T CB 1.221 70.047 68.868 -0.069 0.000 1.072 30 T HN 0.245 nan 8.240 nan 0.000 0.538 31 R N -0.011 120.480 120.500 -0.015 0.000 2.608 31 R HA 0.342 4.681 4.340 -0.000 0.000 0.255 31 R C 0.961 177.269 176.300 0.012 0.000 1.086 31 R CA -0.868 55.232 56.100 0.000 0.000 1.125 31 R CB 0.326 30.630 30.300 0.006 0.000 1.193 31 R HN 0.638 nan 8.270 nan 0.000 0.553 32 D N 1.003 121.414 120.400 0.018 0.000 2.116 32 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 32 D C -0.068 176.259 176.300 0.044 0.000 0.998 32 D CA 1.744 55.761 54.000 0.027 0.000 0.836 32 D CB 0.282 41.098 40.800 0.026 0.000 0.951 32 D HN 0.348 nan 8.370 nan 0.000 0.449 33 Q N 0.574 120.407 119.800 0.055 0.000 2.325 33 Q HA 0.304 4.644 4.340 -0.000 0.000 0.270 33 Q C -0.681 175.380 176.000 0.102 0.000 1.020 33 Q CA -0.514 55.343 55.803 0.089 0.000 0.785 33 Q CB 2.284 31.083 28.738 0.102 0.000 1.259 33 Q HN 0.006 nan 8.270 nan 0.000 0.452 34 E N 2.349 122.628 120.200 0.132 0.000 2.277 34 E HA 0.465 4.814 4.350 -0.000 0.000 0.266 34 E C -0.539 176.217 176.600 0.259 0.000 0.901 34 E CA -0.819 55.672 56.400 0.150 0.000 0.782 34 E CB 2.299 32.055 29.700 0.093 0.000 1.228 34 E HN 0.538 nan 8.360 nan 0.000 0.424 35 I N 1.976 122.708 120.570 0.269 0.000 2.301 35 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 35 I C 0.227 176.631 176.117 0.478 0.000 1.046 35 I CA -0.363 61.130 61.300 0.321 0.000 1.282 35 I CB 0.681 38.782 38.000 0.168 0.000 1.409 35 I HN 0.261 nan 8.210 nan 0.000 0.484 36 W N 6.106 127.499 121.300 0.154 0.000 3.878 36 W HA 0.191 4.851 4.660 -0.001 0.000 0.372 36 W C 0.347 176.915 176.519 0.082 0.000 1.166 36 W CA -0.484 56.928 57.345 0.111 0.000 0.923 36 W CB 1.313 30.842 29.460 0.115 0.000 1.827 36 W HN 0.517 nan 8.180 nan 0.000 0.625 37 N N 1.803 120.175 118.700 -0.547 0.000 2.322 37 N HA 0.028 4.767 4.740 -0.000 0.000 0.216 37 N C -0.386 175.109 175.510 -0.024 0.000 1.144 37 N CA 0.116 52.917 53.050 -0.415 0.000 0.830 37 N CB -0.131 37.967 38.487 -0.649 0.000 1.034 37 N HN 0.201 nan 8.380 nan 0.000 0.484 38 R N 0.388 120.937 120.500 0.081 0.000 2.402 38 R HA 0.311 4.651 4.340 -0.000 0.000 0.290 38 R C 0.224 176.564 176.300 0.067 0.000 1.321 38 R CA -0.423 55.764 56.100 0.145 0.000 1.283 38 R CB 0.206 30.595 30.300 0.148 0.000 1.111 38 R HN -0.019 nan 8.270 nan 0.000 0.578 39 L N 1.343 122.576 121.223 0.016 0.000 2.156 39 L HA 0.178 4.518 4.340 -0.000 0.000 0.208 39 L C 0.866 177.656 176.870 -0.133 0.000 1.095 39 L CA 1.313 56.066 54.840 -0.145 0.000 0.770 39 L CB -0.187 41.744 42.059 -0.215 0.000 0.914 39 L HN 0.483 nan 8.230 nan 0.000 0.439 40 A N -0.855 122.024 122.820 0.099 0.000 2.350 40 A HA 0.559 4.878 4.320 -0.000 0.000 0.324 40 A C -0.198 177.493 177.584 0.179 0.000 1.118 40 A CA -0.671 51.489 52.037 0.205 0.000 0.783 40 A CB 0.781 19.890 19.000 0.183 0.000 1.236 40 A HN 0.033 nan 8.150 nan 0.000 0.457 41 K N 2.257 122.765 120.400 0.180 0.000 2.118 41 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 41 K C -1.845 174.905 176.600 0.250 0.000 1.000 41 K CA -1.770 54.610 56.287 0.155 0.000 0.929 41 K CB 1.058 33.619 32.500 0.102 0.000 1.021 41 K HN 0.306 nan 8.250 nan 0.000 0.463 42 P HA -0.240 nan 4.420 nan 0.000 0.217 42 P C 0.391 177.700 177.300 0.016 0.000 1.151 42 P CA 1.441 64.563 63.100 0.037 0.000 0.849 42 P CB 0.062 31.749 31.700 -0.023 0.000 0.787 43 D N -1.135 119.307 120.400 0.069 0.000 2.344 43 D HA 0.065 4.704 4.640 -0.000 0.000 0.242 43 D C 0.113 176.483 176.300 0.117 0.000 1.159 43 D CA -0.157 53.879 54.000 0.059 0.000 0.859 43 D CB -0.269 40.553 40.800 0.037 0.000 0.925 43 D HN 0.029 nan 8.370 nan 0.000 0.510 44 A N 1.879 124.843 122.820 0.240 0.000 2.301 44 A HA 0.498 4.817 4.320 -0.000 0.000 0.298 44 A C -2.339 175.364 177.584 0.199 0.000 1.185 44 A CA -1.397 50.753 52.037 0.189 0.000 0.830 44 A CB 0.627 19.727 19.000 0.167 0.000 1.112 44 A HN 0.075 nan 8.150 nan 0.000 0.508 45 P HA 0.445 nan 4.420 nan 0.000 0.271 45 P C 0.468 177.705 177.300 -0.105 0.000 1.218 45 P CA 1.111 64.203 63.100 -0.013 0.000 0.780 45 P CB 0.862 32.524 31.700 -0.063 0.000 0.901 46 G N 1.042 109.801 108.800 -0.069 0.000 2.462 46 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.685 46 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.685 46 G C -1.345 173.544 174.900 -0.019 0.000 1.295 46 G CA -0.796 44.226 45.100 -0.130 0.000 0.941 46 G HN 0.660 nan 8.290 nan 0.000 0.554 47 E N 0.414 120.579 120.200 -0.059 0.000 2.105 47 E HA 0.279 4.628 4.350 -0.000 0.000 0.285 47 E C 0.114 176.731 176.600 0.029 0.000 1.055 47 E CA -0.546 55.868 56.400 0.023 0.000 0.843 47 E CB 0.067 29.755 29.700 -0.020 0.000 1.067 47 E HN 0.493 nan 8.360 nan 0.000 0.398 48 H N 5.573 124.639 119.070 -0.007 0.000 2.929 48 H HA 0.161 4.717 4.556 -0.000 0.000 0.317 48 H C 0.402 175.766 175.328 0.060 0.000 1.031 48 H CA 0.223 56.293 56.048 0.036 0.000 1.466 48 H CB 0.447 30.238 29.762 0.048 0.000 1.482 48 H HN 0.479 nan 8.280 nan 0.000 0.561 49 I N 0.945 121.613 120.570 0.164 0.000 2.969 49 I HA 0.404 4.574 4.170 -0.000 0.000 0.307 49 I C -1.425 174.802 176.117 0.182 0.000 1.149 49 I CA -1.390 60.019 61.300 0.182 0.000 1.008 49 I CB 2.479 40.638 38.000 0.266 0.000 1.232 49 I HN 0.269 nan 8.210 nan 0.000 0.435 50 L N 5.022 126.338 121.223 0.155 0.000 2.313 50 L HA 0.644 4.984 4.340 -0.000 0.000 0.283 50 L C -1.469 175.467 176.870 0.109 0.000 1.013 50 L CA -0.236 54.650 54.840 0.076 0.000 0.816 50 L CB 1.478 43.569 42.059 0.053 0.000 1.236 50 L HN 0.626 nan 8.230 nan 0.000 0.419 51 L N 6.474 127.740 121.223 0.072 0.000 2.325 51 L HA 0.679 5.018 4.340 -0.000 0.000 0.278 51 L C -0.732 176.070 176.870 -0.114 0.000 1.023 51 L CA -0.877 54.040 54.840 0.129 0.000 0.811 51 L CB 1.763 43.993 42.059 0.284 0.000 1.249 51 L HN 0.616 nan 8.230 nan 0.000 0.431 52 L N 0.558 121.586 121.223 -0.325 0.000 2.540 52 L HA 1.040 5.379 4.340 -0.000 0.000 0.256 52 L C -0.822 175.471 176.870 -0.962 0.000 1.001 52 L CA -0.248 54.127 54.840 -0.774 0.000 0.843 52 L CB 1.518 43.334 42.059 -0.405 0.000 1.436 52 L HN 0.678 nan 8.230 nan 0.000 0.410 53 G N 0.947 108.932 108.800 -1.358 0.000 2.356 53 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 53 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 53 G C -2.150 172.379 174.900 -0.619 0.000 1.423 53 G CA -0.590 44.060 45.100 -0.750 0.000 0.806 53 G HN 0.790 nan 8.290 nan 0.000 0.527 54 Q N -1.273 118.436 119.800 -0.152 0.000 2.416 54 Q HA 0.718 5.058 4.340 -0.000 0.000 0.279 54 Q C -1.029 174.974 176.000 0.005 0.000 1.101 54 Q CA -1.048 54.696 55.803 -0.098 0.000 0.830 54 Q CB 3.201 31.800 28.738 -0.231 0.000 1.402 54 Q HN 0.411 nan 8.270 nan 0.000 0.445 55 V N 1.625 121.479 119.914 -0.099 0.000 2.487 55 V HA 0.434 4.553 4.120 -0.000 0.000 0.298 55 V C -1.387 174.569 176.094 -0.230 0.000 1.028 55 V CA -0.782 61.508 62.300 -0.017 0.000 0.860 55 V CB 0.721 32.605 31.823 0.102 0.000 0.991 55 V HN 0.609 nan 8.190 nan 0.000 0.427 56 Y N 2.424 122.767 120.300 0.073 0.000 2.429 56 Y HA 0.573 5.123 4.550 -0.001 0.000 0.342 56 Y C 0.350 176.281 175.900 0.052 0.000 1.004 56 Y CA -1.087 57.047 58.100 0.056 0.000 1.075 56 Y CB 1.501 39.973 38.460 0.020 0.000 1.214 56 Y HN 0.824 nan 8.280 nan 0.000 0.455 57 D N 0.042 120.560 120.400 0.196 0.000 2.466 57 D HA 0.198 4.838 4.640 -0.000 0.000 0.262 57 D C 1.392 177.747 176.300 0.091 0.000 1.177 57 D CA -0.550 53.523 54.000 0.122 0.000 1.035 57 D CB 0.598 41.464 40.800 0.111 0.000 1.105 57 D HN 0.661 nan 8.370 nan 0.000 0.551 58 G N -0.868 107.964 108.800 0.052 0.000 2.535 58 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 58 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 58 G C 0.903 175.785 174.900 -0.030 0.000 1.122 58 G CA 0.188 45.298 45.100 0.017 0.000 0.769 58 G HN 0.476 nan 8.290 nan 0.000 0.549 59 N N 0.177 118.836 118.700 -0.068 0.000 2.280 59 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 59 N C 1.634 176.901 175.510 -0.405 0.000 1.109 59 N CA 0.823 53.741 53.050 -0.220 0.000 0.855 59 N CB 0.580 38.945 38.487 -0.204 0.000 0.974 59 N HN 0.364 nan 8.380 nan 0.000 0.482 60 G N 0.633 109.312 108.800 -0.201 0.000 2.141 60 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 60 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 60 G C -0.390 174.565 174.900 0.091 0.000 0.982 60 G CA -0.115 44.931 45.100 -0.091 0.000 0.662 60 G HN 0.529 nan 8.290 nan 0.000 0.527 61 H N -0.644 118.552 119.070 0.211 0.000 2.481 61 H HA 0.600 5.156 4.556 -0.001 0.000 0.339 61 H C 0.972 176.366 175.328 0.110 0.000 1.131 61 H CA -1.002 55.144 56.048 0.162 0.000 1.301 61 H CB 1.188 31.003 29.762 0.088 0.000 1.476 61 H HN 0.172 nan 8.280 nan 0.000 0.529 62 L N 2.532 123.837 121.223 0.137 0.000 2.456 62 L HA 0.029 4.368 4.340 -0.000 0.000 0.272 62 L C -0.277 176.600 176.870 0.011 0.000 1.189 62 L CA -0.315 54.468 54.840 -0.094 0.000 0.846 62 L CB 0.524 42.526 42.059 -0.096 0.000 1.111 62 L HN 0.406 nan 8.230 nan 0.000 0.475 63 V N 4.787 124.694 119.914 -0.012 0.000 2.288 63 V HA 0.206 4.325 4.120 -0.000 0.000 0.266 63 V C 0.971 177.125 176.094 0.101 0.000 1.048 63 V CA -0.350 61.986 62.300 0.060 0.000 0.842 63 V CB 0.615 32.476 31.823 0.064 0.000 1.064 63 V HN 0.709 nan 8.190 nan 0.000 0.472 64 R N 1.909 122.490 120.500 0.135 0.000 2.313 64 R HA 0.045 4.384 4.340 -0.000 0.000 0.199 64 R C 0.342 176.865 176.300 0.371 0.000 0.958 64 R CA 0.572 56.804 56.100 0.220 0.000 1.047 64 R CB 0.129 30.559 30.300 0.217 0.000 0.955 64 R HN 0.838 nan 8.270 nan 0.000 0.481 65 D N -0.659 119.934 120.400 0.322 0.000 2.571 65 D HA -0.008 4.632 4.640 -0.000 0.000 0.239 65 D C -0.191 176.330 176.300 0.368 0.000 1.267 65 D CA -0.441 53.836 54.000 0.461 0.000 0.823 65 D CB 0.106 41.086 40.800 0.301 0.000 1.056 65 D HN -0.072 nan 8.370 nan 0.000 0.494 66 S N -0.118 115.765 115.700 0.305 0.000 2.585 66 S HA 0.503 4.972 4.470 -0.000 0.000 0.273 66 S C -0.325 174.480 174.600 0.341 0.000 1.339 66 S CA -0.857 57.495 58.200 0.253 0.000 1.028 66 S CB 0.847 64.144 63.200 0.162 0.000 0.906 66 S HN 0.269 nan 8.310 nan 0.000 0.528 67 F N 1.547 121.572 119.950 0.125 0.000 2.529 67 F HA 0.736 5.262 4.527 -0.001 0.000 0.320 67 F C -1.860 174.011 175.800 0.118 0.000 1.118 67 F CA -1.263 56.802 58.000 0.109 0.000 0.915 67 F CB 1.091 40.110 39.000 0.033 0.000 1.161 67 F HN 0.506 nan 8.300 nan 0.000 0.445 68 L N 4.865 125.604 121.223 -0.807 0.000 2.401 68 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 68 L C -1.044 175.325 176.870 -0.836 0.000 0.991 68 L CA -0.555 53.883 54.840 -0.669 0.000 0.818 68 L CB 2.328 43.989 42.059 -0.664 0.000 1.321 68 L HN 0.556 nan 8.230 nan 0.000 0.413 69 E N 1.724 121.660 120.200 -0.439 0.000 2.210 69 E HA 0.681 5.030 4.350 -0.000 0.000 0.266 69 E C -1.224 175.260 176.600 -0.193 0.000 0.883 69 E CA -0.858 55.346 56.400 -0.327 0.000 0.761 69 E CB 3.000 32.706 29.700 0.011 0.000 1.156 69 E HN 0.410 nan 8.360 nan 0.000 0.412 70 V N 0.002 119.735 119.914 -0.302 0.000 2.680 70 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 70 V C -1.079 175.110 176.094 0.158 0.000 1.052 70 V CA -0.806 61.444 62.300 -0.084 0.000 0.908 70 V CB 2.013 33.733 31.823 -0.171 0.000 1.001 70 V HN 0.835 nan 8.190 nan 0.000 0.431 71 W N 5.983 127.337 121.300 0.090 0.000 2.830 71 W HA 0.678 5.338 4.660 -0.000 0.000 0.335 71 W C -1.360 175.320 176.519 0.269 0.000 1.043 71 W CA -0.492 57.001 57.345 0.247 0.000 1.239 71 W CB 2.074 31.700 29.460 0.277 0.000 1.378 71 W HN 1.021 nan 8.180 nan 0.000 0.456 72 Q N 3.821 123.603 119.800 -0.029 0.000 2.462 72 Q HA 0.758 5.098 4.340 -0.000 0.000 0.285 72 Q C -1.438 174.246 176.000 -0.527 0.000 1.035 72 Q CA -0.949 54.749 55.803 -0.175 0.000 0.799 72 Q CB 1.979 30.679 28.738 -0.063 0.000 1.452 72 Q HN 0.379 nan 8.270 nan 0.000 0.404 73 A N 1.362 123.627 122.820 -0.926 0.000 2.332 73 A HA 0.445 4.765 4.320 -0.000 0.000 0.258 73 A C -0.283 176.996 177.584 -0.509 0.000 1.087 73 A CA 0.071 51.489 52.037 -1.031 0.000 0.802 73 A CB 0.034 18.421 19.000 -1.023 0.000 1.042 73 A HN 0.880 nan 8.150 nan 0.000 0.489 74 D N 0.123 120.230 120.400 -0.487 0.000 2.414 74 D HA 0.379 5.019 4.640 -0.000 0.000 0.259 74 D C 1.178 177.131 176.300 -0.579 0.000 1.269 74 D CA 0.184 53.710 54.000 -0.790 0.000 1.028 74 D CB 0.189 40.590 40.800 -0.664 0.000 1.093 74 D HN 0.468 nan 8.370 nan 0.000 0.545 75 A N -0.144 122.334 122.820 -0.569 0.000 1.978 75 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 75 A C 1.667 179.082 177.584 -0.282 0.000 1.170 75 A CA 1.473 53.281 52.037 -0.382 0.000 0.636 75 A CB -0.824 17.976 19.000 -0.335 0.000 0.810 75 A HN 0.547 nan 8.150 nan 0.000 0.448 76 N N -0.731 117.811 118.700 -0.262 0.000 2.461 76 N HA 0.167 4.907 4.740 -0.000 0.000 0.188 76 N C 1.017 176.409 175.510 -0.196 0.000 1.134 76 N CA 1.005 53.941 53.050 -0.191 0.000 0.878 76 N CB 0.082 38.479 38.487 -0.150 0.000 0.972 76 N HN 0.661 nan 8.380 nan 0.000 0.456 77 G N 0.858 109.498 108.800 -0.267 0.000 2.182 77 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 77 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 77 G C -0.243 174.481 174.900 -0.293 0.000 1.042 77 G CA 0.076 45.004 45.100 -0.287 0.000 0.775 77 G HN 0.448 nan 8.290 nan 0.000 0.501 78 E N -0.478 119.532 120.200 -0.317 0.000 2.187 78 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 78 E C -0.619 175.806 176.600 -0.291 0.000 0.896 78 E CA -1.110 55.157 56.400 -0.221 0.000 0.766 78 E CB 0.895 30.524 29.700 -0.118 0.000 1.142 78 E HN 0.204 nan 8.360 nan 0.000 0.408 79 Y N 2.704 122.935 120.300 -0.115 0.000 2.365 79 Y HA 0.122 4.672 4.550 -0.000 0.000 0.340 79 Y C 0.120 175.993 175.900 -0.046 0.000 1.016 79 Y CA -0.279 57.705 58.100 -0.192 0.000 1.196 79 Y CB 1.029 39.372 38.460 -0.195 0.000 1.167 79 Y HN 0.310 nan 8.280 nan 0.000 0.509 80 Q N 4.056 123.917 119.800 0.101 0.000 2.509 80 Q HA 0.086 4.426 4.340 -0.000 0.000 0.236 80 Q C 0.213 176.379 176.000 0.277 0.000 1.073 80 Q CA -0.267 55.638 55.803 0.169 0.000 0.867 80 Q CB 0.916 29.758 28.738 0.174 0.000 1.181 80 Q HN 0.817 nan 8.270 nan 0.000 0.526 81 D N 0.445 121.056 120.400 0.352 0.000 2.289 81 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 81 D C 0.362 176.833 176.300 0.285 0.000 0.966 81 D CA 0.121 54.387 54.000 0.442 0.000 0.868 81 D CB 0.218 41.263 40.800 0.409 0.000 0.943 81 D HN 0.284 nan 8.370 nan 0.000 0.514 82 A N 0.708 123.650 122.820 0.203 0.000 2.797 82 A HA 0.149 4.468 4.320 -0.000 0.000 0.296 82 A C -0.694 176.986 177.584 0.159 0.000 1.580 82 A CA -0.504 51.625 52.037 0.153 0.000 1.277 82 A CB -1.420 17.642 19.000 0.103 0.000 1.101 82 A HN 0.286 nan 8.150 nan 0.000 0.562 83 Y N 3.280 123.635 120.300 0.092 0.000 2.569 83 Y HA 0.223 4.773 4.550 -0.000 0.000 0.332 83 Y C 0.270 176.212 175.900 0.070 0.000 1.120 83 Y CA 0.995 59.151 58.100 0.092 0.000 1.416 83 Y CB 0.215 38.733 38.460 0.096 0.000 1.210 83 Y HN 0.700 nan 8.280 nan 0.000 0.528 84 N N 5.499 123.972 118.700 -0.379 0.000 2.452 84 N HA 0.126 4.866 4.740 -0.000 0.000 0.277 84 N C -0.260 175.059 175.510 -0.319 0.000 1.078 84 N CA -0.513 52.417 53.050 -0.200 0.000 0.947 84 N CB 1.221 39.672 38.487 -0.061 0.000 1.655 84 N HN 0.794 nan 8.380 nan 0.000 0.490 85 L N 1.792 122.917 121.223 -0.164 0.000 2.362 85 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 85 L C 1.523 178.359 176.870 -0.057 0.000 1.134 85 L CA 0.977 55.761 54.840 -0.093 0.000 0.807 85 L CB 0.052 42.129 42.059 0.030 0.000 0.927 85 L HN 0.590 nan 8.230 nan 0.000 0.447 86 E N -0.499 119.672 120.200 -0.049 0.000 2.371 86 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 86 E C 0.234 176.819 176.600 -0.025 0.000 1.012 86 E CA -0.222 56.166 56.400 -0.021 0.000 0.860 86 E CB 0.247 29.944 29.700 -0.006 0.000 0.811 86 E HN 0.438 nan 8.360 nan 0.000 0.502 87 N N 0.365 119.029 118.700 -0.060 0.000 2.479 87 N HA 0.003 4.743 4.740 -0.000 0.000 0.257 87 N C 0.468 175.972 175.510 -0.009 0.000 1.232 87 N CA 0.227 53.254 53.050 -0.039 0.000 0.920 87 N CB 1.085 39.523 38.487 -0.081 0.000 1.105 87 N HN 0.025 nan 8.380 nan 0.000 0.444 88 A N 1.172 124.018 122.820 0.043 0.000 2.016 88 A HA 0.030 4.349 4.320 -0.000 0.000 0.217 88 A C 0.265 177.944 177.584 0.159 0.000 1.162 88 A CA 0.941 53.030 52.037 0.088 0.000 0.662 88 A CB -0.151 18.905 19.000 0.093 0.000 0.812 88 A HN 0.568 nan 8.150 nan 0.000 0.450 89 F N 0.100 120.027 119.950 -0.038 0.000 2.574 89 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 89 F C -1.530 174.239 175.800 -0.052 0.000 1.130 89 F CA -1.292 56.677 58.000 -0.051 0.000 0.936 89 F CB 1.437 40.393 39.000 -0.073 0.000 1.219 89 F HN -0.038 nan 8.300 nan 0.000 0.445 90 N N 3.628 121.764 118.700 -0.939 0.000 2.314 90 N HA 0.188 4.927 4.740 -0.000 0.000 0.294 90 N C -0.035 174.877 175.510 -0.997 0.000 1.029 90 N CA -0.365 52.299 53.050 -0.644 0.000 0.845 90 N CB 2.182 40.434 38.487 -0.393 0.000 1.321 90 N HN 0.571 nan 8.380 nan 0.000 0.481 91 S N 0.813 116.261 115.700 -0.420 0.000 2.481 91 S HA 0.027 4.496 4.470 -0.000 0.000 0.231 91 S C 0.233 174.931 174.600 0.164 0.000 0.996 91 S CA 0.648 58.725 58.200 -0.205 0.000 0.942 91 S CB -0.094 62.936 63.200 -0.282 0.000 0.768 91 S HN 0.507 nan 8.310 nan 0.000 0.520 92 F N 0.720 120.821 119.950 0.252 0.000 2.480 92 F HA 0.673 5.200 4.527 -0.001 0.000 0.329 92 F C 0.307 176.239 175.800 0.220 0.000 1.091 92 F CA -0.437 57.789 58.000 0.378 0.000 0.972 92 F CB 1.343 40.613 39.000 0.449 0.000 1.150 92 F HN -0.002 nan 8.300 nan 0.000 0.467 93 G N 4.587 112.917 108.800 -0.784 0.000 2.682 93 G HA2 0.678 4.638 3.960 -0.000 0.000 0.290 93 G HA3 0.678 4.638 3.960 -0.000 0.000 0.290 93 G C -1.908 172.480 174.900 -0.852 0.000 1.425 93 G CA -1.105 43.649 45.100 -0.578 0.000 0.807 93 G HN 0.644 nan 8.290 nan 0.000 0.482 94 R N -0.714 119.457 120.500 -0.550 0.000 2.698 94 R HA 0.792 5.132 4.340 -0.000 0.000 0.275 94 R C -1.326 174.461 176.300 -0.855 0.000 1.001 94 R CA -0.744 55.029 56.100 -0.545 0.000 0.896 94 R CB 2.382 32.643 30.300 -0.065 0.000 1.218 94 R HN 0.648 nan 8.270 nan 0.000 0.462 95 T N -0.270 113.784 114.554 -0.833 0.000 2.792 95 T HA 0.799 5.149 4.350 -0.000 0.000 0.303 95 T C -1.825 172.686 174.700 -0.315 0.000 1.310 95 T CA -0.351 61.222 62.100 -0.878 0.000 1.007 95 T CB 1.967 70.511 68.868 -0.540 0.000 1.335 95 T HN 0.745 nan 8.240 nan 0.000 0.504 96 A N 1.073 123.926 122.820 0.056 0.000 2.594 96 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 96 A C -0.197 177.568 177.584 0.302 0.000 1.105 96 A CA -0.479 51.751 52.037 0.322 0.000 0.694 96 A CB 1.213 20.614 19.000 0.668 0.000 1.291 96 A HN 1.127 nan 8.150 nan 0.000 0.410 97 T N -0.204 114.525 114.554 0.292 0.000 2.882 97 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 97 T C 0.517 175.248 174.700 0.051 0.000 0.992 97 T CA 0.259 62.497 62.100 0.231 0.000 1.076 97 T CB 0.665 69.684 68.868 0.251 0.000 0.961 97 T HN 1.444 nan 8.240 nan 0.000 0.490 98 T N 0.900 115.459 114.554 0.009 0.000 2.940 98 T HA 0.160 4.510 4.350 -0.000 0.000 0.309 98 T C 0.661 175.349 174.700 -0.020 0.000 1.056 98 T CA -0.620 61.413 62.100 -0.112 0.000 1.137 98 T CB -0.075 68.775 68.868 -0.030 0.000 0.976 98 T HN 0.415 nan 8.240 nan 0.000 0.547 99 F N 1.409 121.375 119.950 0.027 0.000 2.365 99 F HA 0.025 4.552 4.527 -0.001 0.000 0.300 99 F C 2.076 177.889 175.800 0.023 0.000 1.090 99 F CA 0.430 58.443 58.000 0.021 0.000 1.408 99 F CB -0.707 38.294 39.000 0.003 0.000 1.060 99 F HN 0.735 nan 8.300 nan 0.000 0.534 100 D N 0.269 120.764 120.400 0.158 0.000 2.306 100 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 100 D C 2.152 178.492 176.300 0.067 0.000 1.105 100 D CA 0.925 54.984 54.000 0.098 0.000 0.950 100 D CB -0.948 39.895 40.800 0.071 0.000 1.036 100 D HN 0.111 nan 8.370 nan 0.000 0.428 101 A N -0.032 122.815 122.820 0.043 0.000 2.066 101 A HA 0.311 4.630 4.320 -0.000 0.000 0.218 101 A C 1.939 179.532 177.584 0.015 0.000 1.157 101 A CA 1.697 53.749 52.037 0.025 0.000 0.670 101 A CB -0.983 18.024 19.000 0.011 0.000 0.804 101 A HN 0.855 nan 8.150 nan 0.000 0.453 102 G N -0.696 108.124 108.800 0.033 0.000 2.198 102 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 102 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 102 G C -0.118 174.788 174.900 0.010 0.000 1.042 102 G CA 0.602 45.724 45.100 0.037 0.000 0.791 102 G HN 0.797 nan 8.290 nan 0.000 0.502 103 E N 0.050 120.249 120.200 -0.002 0.000 2.199 103 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 103 E C 0.681 177.270 176.600 -0.019 0.000 0.899 103 E CA -1.416 54.931 56.400 -0.089 0.000 0.772 103 E CB 1.060 30.683 29.700 -0.129 0.000 1.155 103 E HN 0.426 nan 8.360 nan 0.000 0.408 104 W N 2.689 123.986 121.300 -0.004 0.000 2.576 104 W HA 0.690 5.349 4.660 -0.000 0.000 0.360 104 W C -0.988 175.506 176.519 -0.042 0.000 1.109 104 W CA -0.899 56.433 57.345 -0.022 0.000 1.237 104 W CB 0.765 30.204 29.460 -0.035 0.000 1.369 104 W HN 0.553 nan 8.180 nan 0.000 0.609 105 T N -0.159 114.548 114.554 0.256 0.000 2.900 105 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 105 T C -1.846 172.899 174.700 0.076 0.000 1.142 105 T CA -0.754 61.377 62.100 0.052 0.000 1.007 105 T CB 2.190 70.999 68.868 -0.097 0.000 1.156 105 T HN 0.459 nan 8.240 nan 0.000 0.490 106 L N 1.719 122.907 121.223 -0.058 0.000 2.455 106 L HA 0.543 4.882 4.340 -0.000 0.000 0.264 106 L C -1.357 175.335 176.870 -0.297 0.000 0.968 106 L CA -0.519 54.256 54.840 -0.108 0.000 0.827 106 L CB 2.093 44.213 42.059 0.102 0.000 1.317 106 L HN 0.866 nan 8.230 nan 0.000 0.407 107 H N 2.960 122.072 119.070 0.070 0.000 2.595 107 H HA 0.625 5.180 4.556 -0.000 0.000 0.313 107 H C -0.543 174.837 175.328 0.086 0.000 1.023 107 H CA -0.172 55.932 56.048 0.093 0.000 1.218 107 H CB 1.866 31.684 29.762 0.094 0.000 1.403 107 H HN 0.625 nan 8.280 nan 0.000 0.477 108 T N 1.531 116.187 114.554 0.171 0.000 2.612 108 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 108 T C -1.068 173.645 174.700 0.022 0.000 1.148 108 T CA -0.417 61.769 62.100 0.144 0.000 1.077 108 T CB 1.156 70.116 68.868 0.154 0.000 1.591 108 T HN 0.357 nan 8.240 nan 0.000 0.479 109 V N 0.500 120.397 119.914 -0.029 0.000 2.769 109 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 109 V C -0.362 175.622 176.094 -0.183 0.000 1.061 109 V CA -1.034 61.136 62.300 -0.216 0.000 0.931 109 V CB 1.550 33.111 31.823 -0.437 0.000 1.010 109 V HN 0.942 nan 8.190 nan 0.000 0.433 110 K N 5.035 125.294 120.400 -0.234 0.000 2.412 110 K HA 0.330 4.650 4.320 -0.000 0.000 0.284 110 K C -2.233 174.162 176.600 -0.341 0.000 1.046 110 K CA -1.284 54.786 56.287 -0.361 0.000 0.999 110 K CB 0.583 32.787 32.500 -0.494 0.000 0.941 110 K HN 0.717 nan 8.250 nan 0.000 0.474 111 P HA 0.048 nan 4.420 nan 0.000 0.271 111 P C -0.183 176.932 177.300 -0.307 0.000 1.218 111 P CA -0.303 62.605 63.100 -0.319 0.000 0.780 111 P CB 0.998 32.525 31.700 -0.288 0.000 0.901 112 G N 1.151 109.760 108.800 -0.318 0.000 2.547 112 G HA2 0.382 4.341 3.960 -0.000 0.000 0.291 112 G HA3 0.382 4.341 3.960 -0.000 0.000 0.291 112 G C -0.464 174.305 174.900 -0.218 0.000 1.211 112 G CA -0.635 44.320 45.100 -0.242 0.000 0.950 112 G HN 0.363 nan 8.290 nan 0.000 0.504 113 V N 0.082 119.912 119.914 -0.140 0.000 2.637 113 V HA 0.348 4.467 4.120 -0.000 0.000 0.296 113 V C 0.651 176.699 176.094 -0.077 0.000 1.046 113 V CA -0.112 62.141 62.300 -0.079 0.000 1.066 113 V CB 0.926 32.729 31.823 -0.034 0.000 0.968 113 V HN 0.739 nan 8.190 nan 0.000 0.483 114 V N 2.724 122.623 119.914 -0.026 0.000 2.735 114 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 114 V C -0.408 175.724 176.094 0.063 0.000 1.061 114 V CA -1.080 61.231 62.300 0.018 0.000 0.913 114 V CB 2.203 34.059 31.823 0.056 0.000 1.005 114 V HN 0.715 nan 8.190 nan 0.000 0.428 115 N N 3.504 122.234 118.700 0.050 0.000 2.524 115 N HA 0.358 5.098 4.740 -0.000 0.000 0.283 115 N C -0.072 175.466 175.510 0.046 0.000 1.142 115 N CA -0.263 52.813 53.050 0.042 0.000 0.984 115 N CB 1.133 39.635 38.487 0.026 0.000 1.155 115 N HN 1.051 nan 8.380 nan 0.000 0.467 116 N N 0.015 118.732 118.700 0.029 0.000 2.322 116 N HA 0.145 4.884 4.740 -0.000 0.000 0.270 116 N C 0.764 176.278 175.510 0.007 0.000 1.286 116 N CA -0.233 52.822 53.050 0.009 0.000 0.948 116 N CB -0.133 38.347 38.487 -0.011 0.000 1.164 116 N HN 0.412 nan 8.380 nan 0.000 0.551 117 A N -1.016 121.801 122.820 -0.004 0.000 2.019 117 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 117 A C 1.897 179.482 177.584 0.002 0.000 1.164 117 A CA 1.786 53.822 52.037 -0.001 0.000 0.644 117 A CB -1.248 17.747 19.000 -0.008 0.000 0.805 117 A HN 0.874 nan 8.150 nan 0.000 0.449 118 A N -1.822 120.998 122.820 -0.000 0.000 2.278 118 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 118 A C 1.665 179.252 177.584 0.004 0.000 1.213 118 A CA 1.040 53.077 52.037 0.001 0.000 0.840 118 A CB -0.932 18.067 19.000 -0.001 0.000 0.866 118 A HN 1.818 nan 8.150 nan 0.000 0.489 119 G N -1.440 107.364 108.800 0.007 0.000 2.159 119 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 119 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 119 G C 0.130 175.036 174.900 0.009 0.000 0.977 119 G CA 0.193 45.298 45.100 0.008 0.000 0.652 119 G HN 0.871 nan 8.290 nan 0.000 0.531 120 V N 2.291 122.210 119.914 0.009 0.000 2.465 120 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 120 V C -1.368 174.738 176.094 0.020 0.000 1.045 120 V CA -1.720 60.587 62.300 0.011 0.000 0.938 120 V CB 1.567 33.394 31.823 0.006 0.000 0.986 120 V HN 0.200 nan 8.190 nan 0.000 0.467 121 P HA 0.249 nan 4.420 nan 0.000 0.275 121 P C -0.737 176.597 177.300 0.057 0.000 1.227 121 P CA -0.150 62.972 63.100 0.036 0.000 0.781 121 P CB 0.759 32.475 31.700 0.026 0.000 0.906 122 M N 1.776 121.432 119.600 0.094 0.000 2.423 122 M HA 0.501 4.981 4.480 -0.000 0.000 0.335 122 M C 0.607 177.040 176.300 0.220 0.000 1.177 122 M CA -0.880 54.512 55.300 0.155 0.000 1.038 122 M CB 1.935 34.644 32.600 0.183 0.000 1.641 122 M HN 0.333 nan 8.290 nan 0.000 0.455 123 A N 3.037 126.044 122.820 0.312 0.000 2.425 123 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 123 A C -2.409 175.407 177.584 0.386 0.000 1.077 123 A CA -1.161 51.080 52.037 0.339 0.000 0.781 123 A CB -0.812 18.408 19.000 0.367 0.000 1.020 123 A HN 0.426 nan 8.150 nan 0.000 0.494 124 P HA 0.109 nan 4.420 nan 0.000 0.263 124 P C -0.520 176.844 177.300 0.106 0.000 1.175 124 P CA 1.038 64.188 63.100 0.083 0.000 0.761 124 P CB 0.171 31.901 31.700 0.050 0.000 0.794 125 H N 1.005 120.003 119.070 -0.120 0.000 3.003 125 H HA 0.513 5.069 4.556 -0.000 0.000 0.327 125 H C -1.486 173.693 175.328 -0.248 0.000 1.353 125 H CA -0.991 54.800 56.048 -0.429 0.000 1.142 125 H CB 0.667 29.880 29.762 -0.915 0.000 1.864 125 H HN 0.174 nan 8.280 nan 0.000 0.529 126 I N 2.202 122.643 120.570 -0.214 0.000 2.406 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 126 I C -0.390 175.733 176.117 0.011 0.000 0.999 126 I CA -0.825 60.416 61.300 -0.098 0.000 1.124 126 I CB 1.630 39.553 38.000 -0.128 0.000 1.289 126 I HN 0.388 nan 8.210 nan 0.000 0.441 127 N N 7.866 126.665 118.700 0.166 0.000 2.444 127 N HA 0.493 5.233 4.740 -0.000 0.000 0.271 127 N C -0.729 174.910 175.510 0.215 0.000 1.069 127 N CA -0.055 53.139 53.050 0.241 0.000 0.965 127 N CB 1.994 40.689 38.487 0.347 0.000 1.092 127 N HN 0.433 nan 8.380 nan 0.000 0.476 128 I N 0.771 121.469 120.570 0.213 0.000 2.509 128 I HA 0.216 4.386 4.170 -0.000 0.000 0.293 128 I C -0.149 176.096 176.117 0.214 0.000 1.020 128 I CA -0.609 60.779 61.300 0.147 0.000 1.088 128 I CB 1.961 40.017 38.000 0.094 0.000 1.267 128 I HN 0.220 nan 8.210 nan 0.000 0.430 129 S N 5.715 121.487 115.700 0.120 0.000 2.552 129 S HA 0.523 4.993 4.470 -0.000 0.000 0.314 129 S C -0.802 173.698 174.600 -0.167 0.000 1.099 129 S CA -0.432 57.779 58.200 0.018 0.000 1.070 129 S CB 1.450 64.722 63.200 0.121 0.000 0.998 129 S HN 0.360 nan 8.310 nan 0.000 0.474 130 L N 4.695 125.738 121.223 -0.300 0.000 2.282 130 L HA 0.726 5.065 4.340 -0.000 0.000 0.288 130 L C -1.679 174.937 176.870 -0.423 0.000 1.033 130 L CA -0.088 54.604 54.840 -0.247 0.000 0.807 130 L CB 0.068 42.037 42.059 -0.150 0.000 1.209 130 L HN 0.491 nan 8.230 nan 0.000 0.423 131 F N 4.261 124.229 119.950 0.029 0.000 2.563 131 F HA 0.921 5.448 4.527 -0.001 0.000 0.316 131 F C 0.251 176.102 175.800 0.085 0.000 1.076 131 F CA -0.159 57.898 58.000 0.096 0.000 0.921 131 F CB 1.994 41.131 39.000 0.228 0.000 1.209 131 F HN 0.734 nan 8.300 nan 0.000 0.462 132 A N 1.692 124.645 122.820 0.222 0.000 2.522 132 A HA 0.522 4.842 4.320 -0.000 0.000 0.294 132 A C -1.251 176.367 177.584 0.056 0.000 1.001 132 A CA -1.074 51.037 52.037 0.124 0.000 0.642 132 A CB 1.012 20.070 19.000 0.097 0.000 1.326 132 A HN 0.801 nan 8.150 nan 0.000 0.435 133 R N 0.213 120.725 120.500 0.019 0.000 2.538 133 R HA 0.385 4.725 4.340 -0.000 0.000 0.282 133 R C 1.238 177.533 176.300 -0.009 0.000 1.009 133 R CA 1.974 58.061 56.100 -0.021 0.000 1.063 133 R CB 0.002 30.269 30.300 -0.055 0.000 0.945 133 R HN 2.471 nan 8.270 nan 0.000 0.414 134 G N 3.881 112.671 108.800 -0.016 0.000 2.217 134 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.246 134 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.246 134 G C 0.152 175.035 174.900 -0.028 0.000 0.990 134 G CA 0.154 45.244 45.100 -0.017 0.000 0.627 134 G HN 0.579 nan 8.290 nan 0.000 0.522 135 I N 2.007 122.561 120.570 -0.027 0.000 2.337 135 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 135 I C 0.985 177.082 176.117 -0.034 0.000 1.041 135 I CA -0.952 60.314 61.300 -0.057 0.000 1.199 135 I CB 1.166 39.116 38.000 -0.084 0.000 1.370 135 I HN -0.059 nan 8.210 nan 0.000 0.470 136 N N 5.277 123.947 118.700 -0.050 0.000 2.188 136 N HA 0.033 4.773 4.740 -0.000 0.000 0.184 136 N C 0.299 175.795 175.510 -0.023 0.000 1.018 136 N CA 1.280 54.313 53.050 -0.030 0.000 0.858 136 N CB 0.624 39.088 38.487 -0.038 0.000 0.989 136 N HN 0.528 nan 8.380 nan 0.000 0.426 137 I N 1.534 122.052 120.570 -0.086 0.000 2.534 137 I HA 0.074 4.243 4.170 -0.000 0.000 0.288 137 I C -0.365 175.573 176.117 -0.300 0.000 1.077 137 I CA -0.902 60.319 61.300 -0.132 0.000 1.051 137 I CB 1.357 39.257 38.000 -0.167 0.000 1.234 137 I HN 0.139 nan 8.210 nan 0.000 0.425 138 H N 6.730 125.574 119.070 -0.376 0.000 3.016 138 H HA 0.124 4.679 4.556 -0.001 0.000 0.345 138 H C -1.335 173.569 175.328 -0.707 0.000 1.066 138 H CA -0.073 55.540 56.048 -0.725 0.000 1.390 138 H CB 0.384 29.257 29.762 -1.480 0.000 1.344 138 H HN 0.489 nan 8.280 nan 0.000 0.605 139 L N 3.438 124.264 121.223 -0.662 0.000 2.289 139 L HA 0.225 4.564 4.340 -0.000 0.000 0.285 139 L C 0.367 177.015 176.870 -0.370 0.000 1.049 139 L CA -0.617 53.850 54.840 -0.622 0.000 0.804 139 L CB 0.925 42.433 42.059 -0.919 0.000 1.195 139 L HN 0.577 nan 8.230 nan 0.000 0.428 140 H N 1.443 120.527 119.070 0.024 0.000 2.459 140 H HA 0.505 5.061 4.556 -0.001 0.000 0.332 140 H C -0.338 175.268 175.328 0.464 0.000 1.094 140 H CA -0.188 56.019 56.048 0.264 0.000 1.224 140 H CB 2.239 32.209 29.762 0.347 0.000 1.449 140 H HN 0.524 nan 8.280 nan 0.000 0.484 141 T N 2.030 116.939 114.554 0.591 0.000 2.681 141 T HA 0.559 4.909 4.350 -0.000 0.000 0.296 141 T C -0.994 173.991 174.700 0.474 0.000 1.157 141 T CA -0.752 61.648 62.100 0.499 0.000 1.025 141 T CB 1.905 70.994 68.868 0.368 0.000 1.441 141 T HN 0.625 nan 8.240 nan 0.000 0.504 142 R N 0.878 121.611 120.500 0.388 0.000 2.651 142 R HA 0.583 4.923 4.340 -0.000 0.000 0.278 142 R C -1.430 174.768 176.300 -0.169 0.000 1.010 142 R CA -0.749 55.426 56.100 0.125 0.000 0.896 142 R CB 2.069 32.435 30.300 0.111 0.000 1.211 142 R HN 0.534 nan 8.270 nan 0.000 0.456 143 L N 3.357 124.270 121.223 -0.518 0.000 2.272 143 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 143 L C -1.448 174.907 176.870 -0.859 0.000 1.032 143 L CA -0.449 53.789 54.840 -1.003 0.000 0.810 143 L CB 0.500 41.848 42.059 -1.185 0.000 1.205 143 L HN 0.579 nan 8.230 nan 0.000 0.422 144 Y N 3.623 123.550 120.300 -0.622 0.000 2.602 144 Y HA 0.556 5.106 4.550 -0.001 0.000 0.330 144 Y C -0.610 174.896 175.900 -0.657 0.000 1.114 144 Y CA -0.372 57.453 58.100 -0.459 0.000 1.182 144 Y CB 1.705 40.088 38.460 -0.128 0.000 1.305 144 Y HN 0.375 nan 8.280 nan 0.000 0.502 145 F N 0.725 120.693 119.950 0.029 0.000 2.469 145 F HA 0.217 4.744 4.527 -0.000 0.000 0.332 145 F C 0.979 176.815 175.800 0.060 0.000 1.103 145 F CA -1.184 56.759 58.000 -0.095 0.000 0.979 145 F CB 1.042 39.840 39.000 -0.336 0.000 1.137 145 F HN 0.557 nan 8.300 nan 0.000 0.463 146 D N 0.253 120.832 120.400 0.297 0.000 2.310 146 D HA -0.178 4.461 4.640 -0.000 0.000 0.212 146 D C 0.712 177.136 176.300 0.207 0.000 0.965 146 D CA 0.954 55.090 54.000 0.226 0.000 0.879 146 D CB -0.473 40.450 40.800 0.204 0.000 0.921 146 D HN 0.598 nan 8.370 nan 0.000 0.510 147 D N -0.189 120.366 120.400 0.258 0.000 2.395 147 D HA -0.004 4.635 4.640 -0.000 0.000 0.226 147 D C 0.248 176.625 176.300 0.128 0.000 1.146 147 D CA -0.108 54.001 54.000 0.182 0.000 0.830 147 D CB -0.091 40.833 40.800 0.206 0.000 0.958 147 D HN 0.088 nan 8.370 nan 0.000 0.501 148 E N 0.019 120.302 120.200 0.139 0.000 3.105 148 E HA 0.294 4.644 4.350 -0.000 0.000 0.198 148 E C 1.074 177.728 176.600 0.089 0.000 0.976 148 E CA -0.206 56.260 56.400 0.109 0.000 1.219 148 E CB 0.967 30.760 29.700 0.154 0.000 1.081 148 E HN 0.271 nan 8.360 nan 0.000 0.464 149 A N 0.834 123.698 122.820 0.073 0.000 1.917 149 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 149 A C 2.113 179.713 177.584 0.028 0.000 1.182 149 A CA 1.581 53.645 52.037 0.046 0.000 0.633 149 A CB -0.228 18.797 19.000 0.042 0.000 0.819 149 A HN 0.240 nan 8.150 nan 0.000 0.448 150 Q N -0.883 118.934 119.800 0.030 0.000 2.050 150 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 150 Q C 2.487 178.499 176.000 0.020 0.000 0.980 150 Q CA 1.486 57.301 55.803 0.019 0.000 0.840 150 Q CB -0.379 28.370 28.738 0.017 0.000 0.898 150 Q HN 0.699 nan 8.270 nan 0.000 0.424 151 A N 1.476 124.316 122.820 0.033 0.000 1.898 151 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 151 A C 1.768 179.372 177.584 0.032 0.000 1.181 151 A CA 1.402 53.464 52.037 0.043 0.000 0.620 151 A CB -0.489 18.551 19.000 0.066 0.000 0.819 151 A HN 0.284 nan 8.150 nan 0.000 0.442 152 N N 0.831 119.545 118.700 0.024 0.000 2.149 152 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 152 N C 1.781 177.242 175.510 -0.081 0.000 1.019 152 N CA 1.573 54.588 53.050 -0.058 0.000 0.857 152 N CB -0.605 37.843 38.487 -0.066 0.000 0.997 152 N HN 0.487 nan 8.380 nan 0.000 0.426 153 A N 0.847 123.644 122.820 -0.038 0.000 1.972 153 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 153 A C 1.886 179.451 177.584 -0.032 0.000 1.169 153 A CA 1.347 53.363 52.037 -0.034 0.000 0.635 153 A CB -0.170 18.821 19.000 -0.015 0.000 0.810 153 A HN 0.272 nan 8.150 nan 0.000 0.446 154 K N -1.543 118.844 120.400 -0.021 0.000 2.358 154 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 154 K C 0.031 176.624 176.600 -0.012 0.000 1.025 154 K CA -0.297 55.983 56.287 -0.012 0.000 1.104 154 K CB 0.094 32.594 32.500 0.001 0.000 0.855 154 K HN 0.388 nan 8.250 nan 0.000 0.531 155 C N 3.849 123.133 119.300 -0.027 0.000 2.651 155 C HA 0.106 4.566 4.460 -0.000 0.000 0.410 155 C C -0.775 174.198 174.990 -0.029 0.000 1.372 155 C CA -1.914 57.094 59.018 -0.016 0.000 1.707 155 C CB 0.410 28.120 27.740 -0.049 0.000 2.501 155 C HN 0.359 nan 8.230 nan 0.000 0.598 156 P HA -0.107 nan 4.420 nan 0.000 0.220 156 P C 1.507 178.788 177.300 -0.032 0.000 1.148 156 P CA 1.494 64.582 63.100 -0.019 0.000 0.803 156 P CB 0.085 31.776 31.700 -0.015 0.000 0.782 157 V N 0.111 119.998 119.914 -0.044 0.000 2.283 157 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 157 V C 2.674 178.757 176.094 -0.017 0.000 1.039 157 V CA 1.250 63.505 62.300 -0.074 0.000 1.016 157 V CB -1.342 30.386 31.823 -0.158 0.000 0.650 157 V HN -0.004 nan 8.190 nan 0.000 0.449 158 L N 0.815 122.007 121.223 -0.052 0.000 2.127 158 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 158 L C 2.107 178.954 176.870 -0.037 0.000 1.089 158 L CA 1.770 56.554 54.840 -0.094 0.000 0.757 158 L CB -1.252 40.594 42.059 -0.353 0.000 0.899 158 L HN 0.388 nan 8.230 nan 0.000 0.434 159 N N -0.901 117.777 118.700 -0.037 0.000 2.512 159 N HA -0.067 4.672 4.740 -0.000 0.000 0.183 159 N C 1.663 177.177 175.510 0.007 0.000 1.073 159 N CA 0.543 53.582 53.050 -0.018 0.000 0.911 159 N CB 0.137 38.611 38.487 -0.023 0.000 0.964 159 N HN 0.396 nan 8.380 nan 0.000 0.447 160 L N 0.701 121.941 121.223 0.027 0.000 2.418 160 L HA 0.149 4.488 4.340 -0.000 0.000 0.218 160 L C 0.568 177.481 176.870 0.072 0.000 1.125 160 L CA 0.220 55.089 54.840 0.048 0.000 0.835 160 L CB 0.082 42.174 42.059 0.055 0.000 0.953 160 L HN 0.012 nan 8.230 nan 0.000 0.454 161 I N 0.422 121.039 120.570 0.078 0.000 2.406 161 I HA -0.045 4.124 4.170 -0.000 0.000 0.293 161 I C 1.406 177.539 176.117 0.027 0.000 1.101 161 I CA 0.032 61.371 61.300 0.065 0.000 1.334 161 I CB 0.758 38.794 38.000 0.059 0.000 1.421 161 I HN 0.173 nan 8.210 nan 0.000 0.513 162 E N 4.097 124.311 120.200 0.024 0.000 2.086 162 E HA -0.221 4.129 4.350 -0.000 0.000 0.205 162 E C 0.386 176.987 176.600 0.002 0.000 1.027 162 E CA 1.317 57.724 56.400 0.012 0.000 0.830 162 E CB 0.115 29.822 29.700 0.011 0.000 0.751 162 E HN 0.566 nan 8.360 nan 0.000 0.456 163 Q N -0.103 119.694 119.800 -0.004 0.000 2.322 163 Q HA 0.120 4.459 4.340 -0.000 0.000 0.256 163 Q C -1.921 174.070 176.000 -0.016 0.000 0.960 163 Q CA -1.704 54.093 55.803 -0.011 0.000 0.934 163 Q CB 1.250 29.980 28.738 -0.015 0.000 1.200 163 Q HN 0.015 nan 8.270 nan 0.000 0.435 164 P HA -0.235 nan 4.420 nan 0.000 0.216 164 P C 0.713 178.000 177.300 -0.023 0.000 1.154 164 P CA 1.532 64.621 63.100 -0.019 0.000 0.865 164 P CB 0.481 32.171 31.700 -0.016 0.000 0.789 165 Q N -0.959 118.828 119.800 -0.022 0.000 2.234 165 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 165 Q C 2.028 178.009 176.000 -0.033 0.000 0.980 165 Q CA 1.334 57.122 55.803 -0.025 0.000 0.869 165 Q CB -0.702 28.022 28.738 -0.024 0.000 0.912 165 Q HN 0.329 nan 8.270 nan 0.000 0.436 166 R N 0.077 120.555 120.500 -0.038 0.000 2.161 166 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 166 R C 2.063 178.332 176.300 -0.052 0.000 1.055 166 R CA 0.479 56.546 56.100 -0.054 0.000 0.996 166 R CB -0.014 30.250 30.300 -0.061 0.000 0.901 166 R HN 0.232 nan 8.270 nan 0.000 0.456 167 R N 1.034 121.512 120.500 -0.037 0.000 2.120 167 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 167 R C 1.709 177.994 176.300 -0.024 0.000 1.123 167 R CA 1.291 57.368 56.100 -0.037 0.000 0.975 167 R CB -0.100 30.169 30.300 -0.051 0.000 0.866 167 R HN 0.365 nan 8.270 nan 0.000 0.446 168 E N -0.112 120.078 120.200 -0.016 0.000 2.338 168 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 168 E C 1.779 178.398 176.600 0.032 0.000 1.007 168 E CA 1.448 57.852 56.400 0.008 0.000 0.849 168 E CB -0.013 29.688 29.700 0.001 0.000 0.774 168 E HN 0.447 nan 8.360 nan 0.000 0.506 169 T N -0.978 113.578 114.554 0.005 0.000 3.035 169 T HA -0.034 4.315 4.350 -0.000 0.000 0.268 169 T C 1.682 176.453 174.700 0.119 0.000 1.109 169 T CA 0.525 62.620 62.100 -0.008 0.000 1.119 169 T CB -0.084 68.722 68.868 -0.102 0.000 0.900 169 T HN 0.105 nan 8.240 nan 0.000 0.503 170 L N -0.100 121.224 121.223 0.169 0.000 2.592 170 L HA 0.452 4.792 4.340 -0.000 0.000 0.227 170 L C 0.254 177.318 176.870 0.322 0.000 1.127 170 L CA -0.070 54.972 54.840 0.337 0.000 0.884 170 L CB -0.043 42.181 42.059 0.275 0.000 1.065 170 L HN 0.267 nan 8.230 nan 0.000 0.457 171 I N 0.830 121.547 120.570 0.244 0.000 2.297 171 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 171 I C 0.686 176.937 176.117 0.224 0.000 1.033 171 I CA -0.228 61.175 61.300 0.171 0.000 1.253 171 I CB 1.372 39.439 38.000 0.112 0.000 1.396 171 I HN -0.054 nan 8.210 nan 0.000 0.476 172 A N 5.311 128.212 122.820 0.135 0.000 2.440 172 A HA 0.604 4.924 4.320 -0.000 0.000 0.251 172 A C 0.386 178.152 177.584 0.303 0.000 1.089 172 A CA -0.451 51.727 52.037 0.235 0.000 0.779 172 A CB 0.148 19.177 19.000 0.048 0.000 1.022 172 A HN 0.706 nan 8.150 nan 0.000 0.492 173 K N 2.774 123.352 120.400 0.296 0.000 2.253 173 K HA 0.438 4.757 4.320 -0.000 0.000 0.277 173 K C 0.171 176.910 176.600 0.232 0.000 1.053 173 K CA -0.532 55.898 56.287 0.238 0.000 0.892 173 K CB 0.361 32.946 32.500 0.141 0.000 1.102 173 K HN 0.908 nan 8.250 nan 0.000 0.469 174 R N 1.412 122.039 120.500 0.212 0.000 2.522 174 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 174 R C 0.217 176.444 176.300 -0.121 0.000 1.032 174 R CA 0.745 56.769 56.100 -0.127 0.000 1.049 174 R CB -0.310 29.928 30.300 -0.104 0.000 0.956 174 R HN 1.010 nan 8.270 nan 0.000 0.422 175 C N 0.664 119.838 119.300 -0.210 0.000 3.258 175 C HA 0.706 5.166 4.460 -0.000 0.000 0.376 175 C C -0.975 173.930 174.990 -0.141 0.000 1.869 175 C CA -0.979 57.968 59.018 -0.118 0.000 1.189 175 C CB 1.386 29.088 27.740 -0.062 0.000 2.230 175 C HN 0.900 nan 8.230 nan 0.000 0.432 176 E N -0.373 119.777 120.200 -0.084 0.000 2.314 176 E HA 0.734 5.084 4.350 -0.000 0.000 0.272 176 E C -1.899 174.677 176.600 -0.039 0.000 0.884 176 E CA -0.482 55.879 56.400 -0.066 0.000 0.753 176 E CB 2.336 32.006 29.700 -0.050 0.000 1.213 176 E HN 0.681 nan 8.360 nan 0.000 0.432 177 V N 4.425 124.323 119.914 -0.026 0.000 2.482 177 V HA 0.243 4.362 4.120 -0.000 0.000 0.295 177 V C -0.647 175.449 176.094 0.005 0.000 1.026 177 V CA -0.685 61.610 62.300 -0.008 0.000 0.856 177 V CB 1.739 33.559 31.823 -0.004 0.000 1.001 177 V HN 0.967 nan 8.190 nan 0.000 0.424 178 D N 4.213 124.616 120.400 0.004 0.000 2.708 178 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 178 D C 1.308 177.610 176.300 0.004 0.000 1.146 178 D CA 1.434 55.439 54.000 0.008 0.000 0.662 178 D CB -0.708 40.103 40.800 0.019 0.000 1.059 178 D HN 1.466 nan 8.370 nan 0.000 0.428 179 G N 0.291 109.089 108.800 -0.004 0.000 2.166 179 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.260 179 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.260 179 G C 0.285 175.180 174.900 -0.008 0.000 0.986 179 G CA 1.151 46.246 45.100 -0.008 0.000 0.683 179 G HN 0.604 nan 8.290 nan 0.000 0.527 180 K N 0.334 120.732 120.400 -0.004 0.000 2.203 180 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 180 K C 0.137 176.723 176.600 -0.024 0.000 0.944 180 K CA -0.432 55.856 56.287 0.002 0.000 0.829 180 K CB 0.893 33.413 32.500 0.034 0.000 1.125 180 K HN 0.005 nan 8.250 nan 0.000 0.430 181 T N 2.112 116.648 114.554 -0.030 0.000 2.769 181 T HA 0.334 4.683 4.350 -0.000 0.000 0.293 181 T C -0.436 174.204 174.700 -0.101 0.000 0.931 181 T CA -0.271 61.770 62.100 -0.099 0.000 1.139 181 T CB 0.676 69.495 68.868 -0.082 0.000 0.881 181 T HN 0.589 nan 8.240 nan 0.000 0.532 182 A N 3.592 126.289 122.820 -0.206 0.000 2.469 182 A HA 0.818 5.138 4.320 -0.000 0.000 0.299 182 A C -1.668 175.736 177.584 -0.300 0.000 1.098 182 A CA -0.911 51.047 52.037 -0.130 0.000 0.737 182 A CB 1.318 20.287 19.000 -0.053 0.000 1.312 182 A HN 0.736 nan 8.150 nan 0.000 0.414 183 Y N -0.123 120.230 120.300 0.088 0.000 2.442 183 Y HA 0.643 5.193 4.550 -0.000 0.000 0.344 183 Y C 0.250 176.190 175.900 0.067 0.000 0.976 183 Y CA -0.550 57.622 58.100 0.119 0.000 1.040 183 Y CB 1.980 40.570 38.460 0.217 0.000 1.228 183 Y HN 0.781 nan 8.280 nan 0.000 0.451 184 R N 3.139 123.769 120.500 0.216 0.000 2.294 184 R HA 0.538 4.878 4.340 -0.000 0.000 0.319 184 R C -2.028 174.418 176.300 0.244 0.000 0.984 184 R CA -0.460 55.713 56.100 0.120 0.000 0.861 184 R CB 0.522 30.851 30.300 0.048 0.000 1.104 184 R HN 0.662 nan 8.270 nan 0.000 0.451 185 F N 4.737 124.703 119.950 0.026 0.000 2.646 185 F HA 0.352 4.879 4.527 -0.001 0.000 0.364 185 F C -1.231 174.676 175.800 0.178 0.000 1.137 185 F CA -0.973 57.101 58.000 0.123 0.000 1.085 185 F CB 1.007 40.121 39.000 0.190 0.000 1.331 185 F HN 0.523 nan 8.300 nan 0.000 0.472 186 D N 6.159 126.439 120.400 -0.201 0.000 2.210 186 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 186 D C -0.098 176.002 176.300 -0.332 0.000 1.078 186 D CA 0.156 54.090 54.000 -0.109 0.000 0.875 186 D CB 2.288 43.133 40.800 0.075 0.000 1.175 186 D HN 0.401 nan 8.370 nan 0.000 0.440 187 I N 2.108 122.620 120.570 -0.098 0.000 2.354 187 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 187 I C 0.342 176.534 176.117 0.126 0.000 0.989 187 I CA -0.664 60.596 61.300 -0.068 0.000 1.188 187 I CB 1.202 39.246 38.000 0.073 0.000 1.342 187 I HN -0.045 nan 8.210 nan 0.000 0.457 188 R N 6.607 127.151 120.500 0.073 0.000 2.320 188 R HA 0.443 4.782 4.340 -0.000 0.000 0.319 188 R C 0.599 177.006 176.300 0.179 0.000 0.969 188 R CA -0.511 55.662 56.100 0.121 0.000 0.857 188 R CB 1.618 31.921 30.300 0.004 0.000 1.160 188 R HN 0.682 nan 8.270 nan 0.000 0.491 189 I N 0.809 121.521 120.570 0.237 0.000 2.315 189 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 189 I C 1.043 177.298 176.117 0.229 0.000 1.117 189 I CA 1.448 62.917 61.300 0.283 0.000 1.404 189 I CB 0.089 38.157 38.000 0.114 0.000 1.071 189 I HN 0.510 nan 8.210 nan 0.000 0.419 190 Q N -0.198 119.678 119.800 0.127 0.000 2.418 190 Q HA 0.483 4.823 4.340 -0.000 0.000 0.282 190 Q C -0.406 175.613 176.000 0.032 0.000 1.044 190 Q CA 0.034 55.881 55.803 0.074 0.000 0.813 190 Q CB 2.309 31.077 28.738 0.050 0.000 1.428 190 Q HN 0.283 nan 8.270 nan 0.000 0.402 191 G N 1.955 110.762 108.800 0.011 0.000 2.545 191 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 191 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 191 G C -0.840 174.041 174.900 -0.031 0.000 1.314 191 G CA -0.196 44.895 45.100 -0.014 0.000 0.906 191 G HN 0.725 nan 8.290 nan 0.000 0.563 192 E N 1.491 121.664 120.200 -0.045 0.000 2.585 192 E HA 0.336 4.685 4.350 -0.000 0.000 0.252 192 E C 1.421 177.978 176.600 -0.071 0.000 0.981 192 E CA 1.453 57.818 56.400 -0.057 0.000 0.943 192 E CB -0.423 29.236 29.700 -0.067 0.000 0.923 192 E HN 2.334 nan 8.360 nan 0.000 0.486 193 G N 4.105 112.863 108.800 -0.069 0.000 2.176 193 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 193 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 193 G C 0.130 174.975 174.900 -0.093 0.000 1.024 193 G CA 0.598 45.648 45.100 -0.082 0.000 0.755 193 G HN 0.689 nan 8.290 nan 0.000 0.507 194 E N 0.989 121.142 120.200 -0.077 0.000 2.480 194 E HA 0.258 4.608 4.350 -0.000 0.000 0.258 194 E C 0.710 177.196 176.600 -0.190 0.000 0.984 194 E CA 0.341 56.692 56.400 -0.081 0.000 0.930 194 E CB 0.222 29.904 29.700 -0.030 0.000 0.936 194 E HN 0.250 nan 8.360 nan 0.000 0.466 195 T N 3.330 117.700 114.554 -0.306 0.000 2.930 195 T HA 0.064 4.414 4.350 -0.000 0.000 0.306 195 T C -0.019 174.150 174.700 -0.885 0.000 1.045 195 T CA -0.634 61.140 62.100 -0.543 0.000 1.134 195 T CB 0.955 69.437 68.868 -0.644 0.000 0.961 195 T HN 0.284 nan 8.240 nan 0.000 0.545 196 V N 3.965 123.476 119.914 -0.672 0.000 2.637 196 V HA 0.266 4.386 4.120 -0.000 0.000 0.296 196 V C -0.326 175.190 176.094 -0.963 0.000 1.046 196 V CA 0.159 62.058 62.300 -0.668 0.000 1.066 196 V CB -0.252 31.256 31.823 -0.526 0.000 0.968 196 V HN 0.626 nan 8.190 nan 0.000 0.483 197 F N 4.253 123.993 119.950 -0.350 0.000 2.532 197 F HA 0.707 5.234 4.527 -0.000 0.000 0.321 197 F C -0.249 175.403 175.800 -0.247 0.000 1.089 197 F CA -0.886 56.959 58.000 -0.259 0.000 0.926 197 F CB 1.467 40.398 39.000 -0.115 0.000 1.168 197 F HN 0.242 nan 8.300 nan 0.000 0.459 198 F N 0.488 120.642 119.950 0.340 0.000 2.497 198 F HA 0.494 5.020 4.527 -0.001 0.000 0.331 198 F C -0.243 175.669 175.800 0.187 0.000 1.060 198 F CA -0.984 57.180 58.000 0.274 0.000 0.989 198 F CB 1.257 40.474 39.000 0.361 0.000 1.245 198 F HN 0.271 nan 8.300 nan 0.000 0.486 199 D N 0.979 121.588 120.400 0.348 0.000 2.649 199 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 199 D C -1.225 175.145 176.300 0.116 0.000 1.112 199 D CA -0.189 53.853 54.000 0.071 0.000 0.850 199 D CB 1.163 41.997 40.800 0.057 0.000 1.399 199 D HN 0.276 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.947 119.950 -0.005 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 200 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574