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 2yzc_1_D DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.866 122.264 120.400 -0.004 0.000 2.293 12 K HA 0.807 5.127 4.320 -0.000 0.000 0.267 12 K C -0.466 176.130 176.600 -0.006 0.000 1.010 12 K CA -0.529 55.755 56.287 -0.005 0.000 0.875 12 K CB 1.147 33.644 32.500 -0.005 0.000 1.106 12 K HN 0.675 nan 8.250 nan 0.000 0.450 13 V N 2.376 122.286 119.914 -0.006 0.000 2.472 13 V HA 0.592 4.712 4.120 -0.000 0.000 0.290 13 V C -0.249 175.839 176.094 -0.010 0.000 1.037 13 V CA -0.774 61.522 62.300 -0.007 0.000 0.908 13 V CB 1.671 33.491 31.823 -0.006 0.000 0.985 13 V HN 0.633 nan 8.190 nan 0.000 0.454 14 V N 5.081 124.987 119.914 -0.014 0.000 2.735 14 V HA 0.432 4.552 4.120 -0.000 0.000 0.310 14 V C -0.518 175.556 176.094 -0.033 0.000 1.061 14 V CA -0.804 61.484 62.300 -0.020 0.000 0.913 14 V CB 2.012 33.824 31.823 -0.018 0.000 1.005 14 V HN 0.695 nan 8.190 nan 0.000 0.428 15 L N 4.273 125.467 121.223 -0.048 0.000 2.313 15 L HA 0.720 5.060 4.340 -0.000 0.000 0.282 15 L C 0.675 177.497 176.870 -0.080 0.000 1.092 15 L CA 0.945 55.731 54.840 -0.090 0.000 0.831 15 L CB 0.589 42.564 42.059 -0.140 0.000 1.159 15 L HN 0.751 nan 8.230 nan 0.000 0.442 16 G N 3.739 112.495 108.800 -0.075 0.000 2.882 16 G HA2 0.229 4.189 3.960 -0.000 0.000 0.164 16 G HA3 0.229 4.189 3.960 -0.000 0.000 0.164 16 G C -0.607 174.260 174.900 -0.054 0.000 1.429 16 G CA -0.635 44.435 45.100 -0.051 0.000 1.059 16 G HN 0.655 nan 8.290 nan 0.000 0.581 17 Q N 0.341 120.122 119.800 -0.031 0.000 2.349 17 Q HA 0.282 4.621 4.340 -0.000 0.000 0.287 17 Q C -0.467 175.522 176.000 -0.018 0.000 1.044 17 Q CA 0.722 56.515 55.803 -0.016 0.000 0.918 17 Q CB 0.424 29.157 28.738 -0.008 0.000 1.242 17 Q HN 0.661 nan 8.270 nan 0.000 0.405 18 N N 0.072 118.783 118.700 0.018 0.000 2.745 18 N HA 0.360 5.100 4.740 -0.000 0.000 0.256 18 N C -1.904 173.684 175.510 0.130 0.000 1.268 18 N CA -0.928 52.153 53.050 0.052 0.000 0.887 18 N CB 1.442 39.920 38.487 -0.015 0.000 1.575 18 N HN 0.572 nan 8.380 nan 0.000 0.496 19 Q N -0.648 119.225 119.800 0.122 0.000 2.522 19 Q HA 0.557 4.897 4.340 -0.000 0.000 0.285 19 Q C -1.872 174.180 176.000 0.087 0.000 0.982 19 Q CA -1.090 54.769 55.803 0.093 0.000 0.805 19 Q CB 2.041 30.754 28.738 -0.041 0.000 1.457 19 Q HN 0.825 nan 8.270 nan 0.000 0.394 20 Y N -1.513 118.657 120.300 -0.217 0.000 2.624 20 Y HA 0.867 5.417 4.550 -0.000 0.000 0.334 20 Y C -0.772 174.955 175.900 -0.287 0.000 1.155 20 Y CA 0.019 57.971 58.100 -0.246 0.000 1.046 20 Y CB 1.342 39.626 38.460 -0.293 0.000 1.316 20 Y HN 1.124 nan 8.280 nan 0.000 0.457 21 G N 1.706 110.199 108.800 -0.511 0.000 2.360 21 G HA2 0.392 4.352 3.960 -0.000 0.000 0.276 21 G HA3 0.392 4.352 3.960 -0.000 0.000 0.276 21 G C -2.184 172.555 174.900 -0.268 0.000 1.256 21 G CA -1.166 43.591 45.100 -0.572 0.000 0.890 21 G HN 0.624 nan 8.290 nan 0.000 0.486 22 K N 0.351 120.611 120.400 -0.233 0.000 2.235 22 K HA 0.786 5.106 4.320 -0.000 0.000 0.266 22 K C 0.066 176.599 176.600 -0.113 0.000 0.980 22 K CA 0.207 56.419 56.287 -0.126 0.000 0.849 22 K CB 1.201 33.650 32.500 -0.085 0.000 1.098 22 K HN 0.987 nan 8.250 nan 0.000 0.445 23 A N 3.456 126.230 122.820 -0.078 0.000 2.306 23 A HA 0.427 4.747 4.320 -0.000 0.000 0.330 23 A C -0.793 176.774 177.584 -0.028 0.000 1.146 23 A CA -0.413 51.586 52.037 -0.064 0.000 0.827 23 A CB 0.163 19.128 19.000 -0.059 0.000 1.178 23 A HN 0.934 nan 8.150 nan 0.000 0.490 24 E N -0.291 119.898 120.200 -0.019 0.000 2.230 24 E HA -0.134 4.216 4.350 -0.000 0.000 0.206 24 E C -0.814 175.804 176.600 0.030 0.000 1.309 24 E CA 0.407 56.815 56.400 0.014 0.000 0.697 24 E CB -1.562 28.154 29.700 0.026 0.000 1.146 24 E HN 0.378 nan 8.360 nan 0.000 0.363 25 V N 2.194 122.113 119.914 0.009 0.000 2.372 25 V HA 0.088 4.208 4.120 -0.000 0.000 0.261 25 V C 0.897 177.015 176.094 0.040 0.000 1.055 25 V CA -0.107 62.200 62.300 0.011 0.000 0.930 25 V CB 0.814 32.577 31.823 -0.100 0.000 1.031 25 V HN 0.201 nan 8.190 nan 0.000 0.479 26 R N 4.494 125.069 120.500 0.126 0.000 2.242 26 R HA 0.398 4.738 4.340 -0.000 0.000 0.334 26 R C -0.630 175.801 176.300 0.218 0.000 1.071 26 R CA -0.450 55.748 56.100 0.164 0.000 0.922 26 R CB 0.990 31.385 30.300 0.158 0.000 1.023 26 R HN 0.548 nan 8.270 nan 0.000 0.458 27 L N 3.161 124.481 121.223 0.162 0.000 2.362 27 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 27 L C -1.100 175.858 176.870 0.148 0.000 0.998 27 L CA -0.643 54.311 54.840 0.189 0.000 0.820 27 L CB 2.218 44.292 42.059 0.024 0.000 1.270 27 L HN 0.242 nan 8.230 nan 0.000 0.415 28 V N 4.398 124.393 119.914 0.135 0.000 2.443 28 V HA 0.518 4.638 4.120 -0.000 0.000 0.293 28 V C -0.580 175.519 176.094 0.007 0.000 1.021 28 V CA -0.664 61.665 62.300 0.047 0.000 0.848 28 V CB 1.469 33.292 31.823 0.001 0.000 0.998 28 V HN 0.751 nan 8.190 nan 0.000 0.424 29 K N 4.631 125.008 120.400 -0.039 0.000 2.293 29 K HA 0.624 4.943 4.320 -0.000 0.000 0.267 29 K C -1.159 175.333 176.600 -0.181 0.000 1.010 29 K CA -0.305 55.928 56.287 -0.090 0.000 0.875 29 K CB 1.560 33.988 32.500 -0.120 0.000 1.106 29 K HN 0.400 nan 8.250 nan 0.000 0.450 30 V N 4.354 124.166 119.914 -0.170 0.000 2.394 30 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 30 V C -0.285 175.682 176.094 -0.213 0.000 1.031 30 V CA -0.668 61.508 62.300 -0.207 0.000 0.881 30 V CB 1.622 33.328 31.823 -0.195 0.000 0.982 30 V HN 0.839 nan 8.190 nan 0.000 0.451 31 T N 6.028 120.458 114.554 -0.207 0.000 2.738 31 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 31 T C 0.467 175.046 174.700 -0.202 0.000 0.962 31 T CA -0.482 61.511 62.100 -0.179 0.000 0.972 31 T CB 0.174 68.956 68.868 -0.142 0.000 0.928 31 T HN 0.834 nan 8.240 nan 0.000 0.474 32 R N 1.498 121.850 120.500 -0.246 0.000 2.734 32 R HA 0.224 4.564 4.340 -0.000 0.000 0.395 32 R C 0.435 176.669 176.300 -0.109 0.000 1.096 32 R CA -0.568 55.343 56.100 -0.315 0.000 1.071 32 R CB -0.694 29.151 30.300 -0.758 0.000 1.348 32 R HN 0.365 nan 8.270 nan 0.000 0.600 33 N N 0.003 118.670 118.700 -0.055 0.000 2.381 33 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 33 N C 0.455 175.974 175.510 0.015 0.000 1.025 33 N CA 1.425 54.461 53.050 -0.023 0.000 0.888 33 N CB 0.045 38.518 38.487 -0.023 0.000 0.965 33 N HN 0.520 nan 8.380 nan 0.000 0.438 34 T N -5.375 109.209 114.554 0.051 0.000 2.858 34 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 34 T C 0.892 175.689 174.700 0.162 0.000 1.052 34 T CA -0.519 61.628 62.100 0.079 0.000 1.009 34 T CB 1.308 70.213 68.868 0.061 0.000 1.241 34 T HN -0.011 nan 8.240 nan 0.000 0.542 35 A N -0.016 122.878 122.820 0.123 0.000 2.121 35 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 35 A C 1.609 179.269 177.584 0.127 0.000 1.154 35 A CA 0.786 52.892 52.037 0.115 0.000 0.679 35 A CB -0.660 18.364 19.000 0.041 0.000 0.795 35 A HN 0.642 nan 8.150 nan 0.000 0.458 36 R N 1.513 122.103 120.500 0.150 0.000 2.608 36 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 36 R C -0.620 175.849 176.300 0.281 0.000 1.341 36 R CA -0.116 56.075 56.100 0.151 0.000 1.199 36 R CB -1.279 29.079 30.300 0.096 0.000 1.156 36 R HN 0.648 nan 8.270 nan 0.000 0.558 37 H N 1.648 120.825 119.070 0.177 0.000 2.790 37 H HA 0.111 4.667 4.556 -0.000 0.000 0.358 37 H C -0.065 175.403 175.328 0.234 0.000 1.103 37 H CA -0.214 55.953 56.048 0.199 0.000 1.426 37 H CB 1.017 30.949 29.762 0.284 0.000 1.424 37 H HN 0.399 nan 8.280 nan 0.000 0.599 38 E N 2.233 122.534 120.200 0.169 0.000 2.256 38 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 38 E C -0.495 175.993 176.600 -0.187 0.000 0.892 38 E CA -0.795 55.620 56.400 0.025 0.000 0.775 38 E CB 2.702 32.391 29.700 -0.017 0.000 1.207 38 E HN 0.339 nan 8.360 nan 0.000 0.420 39 I N 1.653 122.021 120.570 -0.337 0.000 2.545 39 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 39 I C -0.317 175.641 176.117 -0.264 0.000 1.040 39 I CA -0.576 60.446 61.300 -0.463 0.000 1.068 39 I CB 1.700 39.132 38.000 -0.947 0.000 1.251 39 I HN 0.352 nan 8.210 nan 0.000 0.424 40 Q N 3.769 123.438 119.800 -0.217 0.000 2.310 40 Q HA 0.361 4.701 4.340 -0.000 0.000 0.270 40 Q C -1.325 174.666 176.000 -0.015 0.000 1.025 40 Q CA -0.657 55.084 55.803 -0.104 0.000 0.772 40 Q CB 2.843 31.462 28.738 -0.199 0.000 1.253 40 Q HN 0.385 nan 8.270 nan 0.000 0.450 41 D N 3.808 124.262 120.400 0.090 0.000 2.440 41 D HA 0.475 5.115 4.640 -0.000 0.000 0.239 41 D C -1.289 175.093 176.300 0.138 0.000 1.084 41 D CA -0.229 53.904 54.000 0.222 0.000 0.843 41 D CB 0.864 41.997 40.800 0.555 0.000 1.097 41 D HN 0.458 nan 8.370 nan 0.000 0.531 42 L N 2.855 124.135 121.223 0.096 0.000 2.333 42 L HA 0.518 4.858 4.340 -0.000 0.000 0.263 42 L C 0.146 177.048 176.870 0.053 0.000 1.014 42 L CA -0.975 53.830 54.840 -0.059 0.000 0.820 42 L CB 2.383 44.380 42.059 -0.104 0.000 1.352 42 L HN 0.274 nan 8.230 nan 0.000 0.421 43 N N 0.859 119.529 118.700 -0.049 0.000 2.569 43 N HA 0.468 5.208 4.740 -0.000 0.000 0.254 43 N C -1.618 173.875 175.510 -0.028 0.000 1.004 43 N CA -0.343 52.744 53.050 0.062 0.000 0.904 43 N CB 1.544 40.125 38.487 0.157 0.000 1.165 43 N HN 0.241 nan 8.380 nan 0.000 0.513 44 V N 2.232 122.137 119.914 -0.015 0.000 2.472 44 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 44 V C 0.215 176.289 176.094 -0.032 0.000 1.037 44 V CA -0.305 61.982 62.300 -0.022 0.000 0.908 44 V CB 1.676 33.504 31.823 0.009 0.000 0.985 44 V HN 0.536 nan 8.190 nan 0.000 0.454 45 T N 2.996 117.525 114.554 -0.041 0.000 2.848 45 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 45 T C -0.481 174.155 174.700 -0.106 0.000 0.995 45 T CA -0.409 61.642 62.100 -0.081 0.000 0.970 45 T CB 1.545 70.354 68.868 -0.099 0.000 0.976 45 T HN 0.719 nan 8.240 nan 0.000 0.441 46 S N 3.302 118.901 115.700 -0.169 0.000 2.561 46 S HA 0.602 5.072 4.470 -0.000 0.000 0.303 46 S C -1.302 172.982 174.600 -0.527 0.000 1.110 46 S CA -0.605 57.421 58.200 -0.290 0.000 1.034 46 S CB 0.884 64.055 63.200 -0.048 0.000 1.010 46 S HN 0.673 nan 8.310 nan 0.000 0.482 47 Q N 3.401 122.709 119.800 -0.820 0.000 2.315 47 Q HA 0.520 4.860 4.340 -0.000 0.000 0.273 47 Q C -1.297 174.222 176.000 -0.801 0.000 1.053 47 Q CA -0.678 54.693 55.803 -0.721 0.000 0.817 47 Q CB 2.226 30.662 28.738 -0.503 0.000 1.326 47 Q HN 0.652 nan 8.270 nan 0.000 0.423 48 L N 1.569 122.406 121.223 -0.643 0.000 2.344 48 L HA 0.687 5.027 4.340 -0.000 0.000 0.272 48 L C -0.195 176.728 176.870 0.088 0.000 1.035 48 L CA -0.859 53.808 54.840 -0.288 0.000 0.807 48 L CB 1.341 43.296 42.059 -0.175 0.000 1.237 48 L HN 0.422 nan 8.230 nan 0.000 0.442 49 R N 0.209 120.850 120.500 0.235 0.000 2.744 49 R HA 0.833 5.173 4.340 -0.000 0.000 0.279 49 R C -0.317 176.102 176.300 0.198 0.000 0.977 49 R CA -0.448 55.836 56.100 0.306 0.000 0.906 49 R CB 2.308 32.661 30.300 0.089 0.000 1.197 49 R HN 0.886 nan 8.270 nan 0.000 0.463 50 G N 0.813 109.603 108.800 -0.017 0.000 2.441 50 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 50 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 50 G C -1.736 172.871 174.900 -0.489 0.000 1.254 50 G CA -0.709 44.218 45.100 -0.288 0.000 0.959 50 G HN 0.520 nan 8.290 nan 0.000 0.474 51 D N 0.490 120.563 120.400 -0.546 0.000 2.468 51 D HA 0.563 5.203 4.640 -0.000 0.000 0.218 51 D C -0.167 175.893 176.300 -0.401 0.000 1.155 51 D CA -0.417 53.381 54.000 -0.337 0.000 0.924 51 D CB -0.474 40.255 40.800 -0.118 0.000 1.029 51 D HN 0.234 nan 8.370 nan 0.000 0.515 52 F N 1.961 122.010 119.950 0.165 0.000 2.850 52 F HA 0.201 4.728 4.527 -0.000 0.000 0.329 52 F C 1.725 177.642 175.800 0.195 0.000 1.182 52 F CA -0.636 57.464 58.000 0.166 0.000 1.270 52 F CB 0.623 39.738 39.000 0.191 0.000 0.979 52 F HN 0.249 nan 8.300 nan 0.000 0.506 53 E N 1.960 122.279 120.200 0.199 0.000 2.023 53 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 53 E C 2.327 178.998 176.600 0.117 0.000 1.003 53 E CA 1.913 58.387 56.400 0.125 0.000 0.809 53 E CB -0.125 29.604 29.700 0.049 0.000 0.755 53 E HN 0.311 nan 8.360 nan 0.000 0.449 54 A N 0.647 123.495 122.820 0.047 0.000 1.972 54 A HA -0.051 4.268 4.320 -0.000 0.000 0.219 54 A C 2.404 179.969 177.584 -0.032 0.000 1.169 54 A CA 2.022 54.046 52.037 -0.023 0.000 0.635 54 A CB -0.972 17.961 19.000 -0.112 0.000 0.810 54 A HN 0.405 nan 8.150 nan 0.000 0.446 55 A N -0.784 122.028 122.820 -0.014 0.000 1.933 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 55 A C 1.952 179.429 177.584 -0.178 0.000 1.175 55 A CA 1.975 53.935 52.037 -0.128 0.000 0.628 55 A CB -0.724 18.168 19.000 -0.181 0.000 0.814 55 A HN 0.677 nan 8.150 nan 0.000 0.444 56 H N -0.679 118.361 119.070 -0.049 0.000 2.355 56 H HA -0.017 4.539 4.556 -0.000 0.000 0.303 56 H C 2.585 177.888 175.328 -0.041 0.000 1.061 56 H CA 2.010 58.031 56.048 -0.045 0.000 1.368 56 H CB -0.234 29.517 29.762 -0.018 0.000 1.412 56 H HN 0.628 nan 8.280 nan 0.000 0.523 57 T N -2.697 111.914 114.554 0.093 0.000 3.043 57 T HA 0.212 4.562 4.350 -0.000 0.000 0.263 57 T C 1.744 176.441 174.700 -0.005 0.000 1.094 57 T CA 0.751 62.871 62.100 0.034 0.000 1.127 57 T CB 0.133 69.016 68.868 0.025 0.000 0.905 57 T HN 0.315 nan 8.240 nan 0.000 0.490 58 A N -0.105 122.699 122.820 -0.026 0.000 2.548 58 A HA 0.703 5.023 4.320 -0.000 0.000 0.236 58 A C 1.740 179.283 177.584 -0.068 0.000 1.246 58 A CA 0.458 52.467 52.037 -0.046 0.000 0.993 58 A CB -0.155 18.814 19.000 -0.052 0.000 1.209 58 A HN 1.279 nan 8.150 nan 0.000 0.570 59 G N 0.546 109.293 108.800 -0.088 0.000 2.147 59 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 59 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 59 G C -0.173 174.655 174.900 -0.121 0.000 1.005 59 G CA 0.422 45.454 45.100 -0.114 0.000 0.713 59 G HN 0.697 nan 8.290 nan 0.000 0.515 60 D N 0.245 120.570 120.400 -0.126 0.000 2.336 60 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 60 D C 1.128 177.319 176.300 -0.181 0.000 1.213 60 D CA -0.617 53.295 54.000 -0.147 0.000 0.870 60 D CB 0.146 40.851 40.800 -0.159 0.000 1.076 60 D HN 0.101 nan 8.370 nan 0.000 0.483 61 N N 3.210 121.810 118.700 -0.167 0.000 2.313 61 N HA 0.052 4.792 4.740 -0.000 0.000 0.207 61 N C 1.254 176.659 175.510 -0.176 0.000 1.141 61 N CA 0.097 53.045 53.050 -0.171 0.000 0.830 61 N CB 0.633 39.038 38.487 -0.137 0.000 1.008 61 N HN 0.509 nan 8.380 nan 0.000 0.481 62 A N 0.544 123.214 122.820 -0.249 0.000 1.948 62 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 62 A C 1.430 178.794 177.584 -0.366 0.000 1.177 62 A CA 1.404 53.266 52.037 -0.292 0.000 0.636 62 A CB -0.435 18.329 19.000 -0.394 0.000 0.815 62 A HN 0.288 nan 8.150 nan 0.000 0.449 63 H N -1.426 117.332 119.070 -0.520 0.000 2.539 63 H HA 0.242 4.798 4.556 -0.000 0.000 0.269 63 H C 0.002 175.304 175.328 -0.043 0.000 0.980 63 H CA -0.124 55.405 56.048 -0.865 0.000 1.152 63 H CB -0.223 28.984 29.762 -0.924 0.000 1.407 63 H HN 0.179 nan 8.280 nan 0.000 0.564 64 V N 2.707 122.643 119.914 0.036 0.000 2.313 64 V HA 0.031 4.151 4.120 -0.000 0.000 0.252 64 V C 0.479 176.631 176.094 0.097 0.000 1.112 64 V CA -0.422 61.868 62.300 -0.016 0.000 0.984 64 V CB 0.353 32.022 31.823 -0.257 0.000 1.157 64 V HN -0.056 nan 8.190 nan 0.000 0.493 65 V N 5.332 125.368 119.914 0.203 0.000 2.425 65 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 65 V C 1.203 177.370 176.094 0.122 0.000 1.017 65 V CA -0.035 62.303 62.300 0.063 0.000 1.062 65 V CB 0.486 32.212 31.823 -0.162 0.000 0.997 65 V HN 0.944 nan 8.190 nan 0.000 0.476 66 A N 4.585 127.460 122.820 0.092 0.000 2.587 66 A HA 0.166 4.485 4.320 -0.000 0.000 0.233 66 A C 1.750 179.368 177.584 0.057 0.000 1.049 66 A CA 0.602 52.687 52.037 0.081 0.000 0.754 66 A CB 0.057 19.092 19.000 0.058 0.000 0.977 66 A HN 1.163 nan 8.150 nan 0.000 0.509 67 T N -0.563 114.021 114.554 0.050 0.000 2.881 67 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 67 T C 1.235 175.933 174.700 -0.004 0.000 1.068 67 T CA 1.951 64.035 62.100 -0.027 0.000 1.131 67 T CB -0.405 68.451 68.868 -0.021 0.000 0.871 67 T HN 0.727 nan 8.240 nan 0.000 0.479 68 D N 0.995 121.412 120.400 0.028 0.000 2.144 68 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 68 D C 2.174 178.515 176.300 0.068 0.000 0.984 68 D CA 1.507 55.535 54.000 0.047 0.000 0.834 68 D CB -0.402 40.426 40.800 0.047 0.000 0.955 68 D HN 0.401 nan 8.370 nan 0.000 0.465 69 T N -0.237 114.365 114.554 0.080 0.000 2.777 69 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 69 T C 1.873 176.664 174.700 0.151 0.000 1.040 69 T CA 1.062 63.236 62.100 0.124 0.000 1.141 69 T CB -0.228 68.736 68.868 0.160 0.000 0.868 69 T HN 0.275 nan 8.240 nan 0.000 0.444 70 Q N 0.642 120.505 119.800 0.106 0.000 2.096 70 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 70 Q C 2.412 178.458 176.000 0.077 0.000 0.982 70 Q CA 1.288 57.160 55.803 0.115 0.000 0.850 70 Q CB -0.174 28.451 28.738 -0.187 0.000 0.901 70 Q HN 0.439 nan 8.270 nan 0.000 0.422 71 K N 0.686 121.107 120.400 0.035 0.000 2.026 71 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 71 K C 1.582 178.234 176.600 0.086 0.000 1.048 71 K CA 1.420 57.726 56.287 0.032 0.000 0.929 71 K CB 0.032 32.583 32.500 0.085 0.000 0.713 71 K HN 0.134 nan 8.250 nan 0.000 0.439 72 N N 0.427 119.203 118.700 0.126 0.000 2.149 72 N HA -0.117 4.622 4.740 -0.000 0.000 0.188 72 N C 1.645 177.186 175.510 0.052 0.000 1.019 72 N CA 1.778 54.918 53.050 0.150 0.000 0.857 72 N CB -0.709 37.843 38.487 0.109 0.000 0.997 72 N HN 0.270 nan 8.380 nan 0.000 0.426 73 T N 0.781 115.299 114.554 -0.059 0.000 2.788 73 T HA -0.036 4.313 4.350 -0.000 0.000 0.268 73 T C 2.175 176.601 174.700 -0.457 0.000 1.044 73 T CA 0.712 62.587 62.100 -0.374 0.000 1.139 73 T CB -0.304 68.295 68.868 -0.450 0.000 0.867 73 T HN -0.021 nan 8.240 nan 0.000 0.454 74 V N 0.404 120.172 119.914 -0.243 0.000 2.287 74 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 74 V C 2.164 178.254 176.094 -0.006 0.000 1.053 74 V CA 1.648 63.846 62.300 -0.170 0.000 1.027 74 V CB -0.768 30.911 31.823 -0.239 0.000 0.646 74 V HN 0.465 nan 8.190 nan 0.000 0.447 75 Y N 0.518 120.872 120.300 0.090 0.000 2.242 75 Y HA -0.059 4.490 4.550 -0.000 0.000 0.291 75 Y C 2.506 178.479 175.900 0.121 0.000 1.137 75 Y CA 1.003 59.165 58.100 0.104 0.000 1.181 75 Y CB -1.068 37.428 38.460 0.061 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.363 122.590 122.820 0.222 0.000 1.902 76 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 76 A C 2.168 179.961 177.584 0.349 0.000 1.181 76 A CA 1.346 53.507 52.037 0.207 0.000 0.623 76 A CB -1.281 17.787 19.000 0.115 0.000 0.818 76 A HN 0.515 nan 8.150 nan 0.000 0.443 77 F N -0.249 119.743 119.950 0.070 0.000 2.259 77 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 77 F C 2.812 178.786 175.800 0.290 0.000 1.088 77 F CA 0.248 58.312 58.000 0.106 0.000 1.358 77 F CB -0.038 38.951 39.000 -0.019 0.000 1.040 77 F HN 0.325 nan 8.300 nan 0.000 0.505 78 A N 0.477 123.608 122.820 0.519 0.000 2.019 78 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 78 A C 1.967 179.705 177.584 0.256 0.000 1.164 78 A CA 1.635 53.877 52.037 0.343 0.000 0.644 78 A CB -0.674 18.451 19.000 0.208 0.000 0.805 78 A HN 0.266 nan 8.150 nan 0.000 0.449 79 R N 0.816 121.444 120.500 0.214 0.000 2.127 79 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 79 R C 0.904 177.254 176.300 0.084 0.000 1.134 79 R CA 2.062 58.236 56.100 0.123 0.000 0.975 79 R CB -0.570 29.796 30.300 0.110 0.000 0.865 79 R HN 0.513 nan 8.270 nan 0.000 0.447 80 D N -0.396 120.070 120.400 0.110 0.000 2.347 80 D HA 0.129 4.769 4.640 -0.000 0.000 0.213 80 D C 0.717 177.051 176.300 0.057 0.000 0.985 80 D CA 1.226 55.260 54.000 0.057 0.000 0.879 80 D CB 0.065 40.878 40.800 0.021 0.000 0.919 80 D HN 0.438 nan 8.370 nan 0.000 0.526 81 G N 1.093 109.958 108.800 0.107 0.000 2.781 81 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.683 81 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.683 81 G C -0.699 174.303 174.900 0.170 0.000 1.390 81 G CA -0.473 44.614 45.100 -0.021 0.000 0.850 81 G HN 0.224 nan 8.290 nan 0.000 0.557 82 F N -3.097 116.822 119.950 -0.051 0.000 2.635 82 F HA 0.810 5.336 4.527 -0.000 0.000 0.314 82 F C 0.730 176.520 175.800 -0.016 0.000 1.119 82 F CA -0.356 57.639 58.000 -0.008 0.000 1.000 82 F CB 0.718 39.735 39.000 0.028 0.000 1.278 82 F HN 1.290 nan 8.300 nan 0.000 0.446 83 A N 1.157 124.052 122.820 0.126 0.000 1.873 83 A HA 0.305 4.625 4.320 -0.000 0.000 0.215 83 A C 0.999 178.656 177.584 0.122 0.000 1.186 83 A CA 1.956 54.035 52.037 0.070 0.000 0.616 83 A CB -0.747 18.308 19.000 0.092 0.000 0.823 83 A HN 1.152 nan 8.150 nan 0.000 0.442 84 T N -6.395 108.297 114.554 0.231 0.000 2.865 84 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 84 T C 0.631 175.478 174.700 0.245 0.000 1.119 84 T CA 0.232 62.463 62.100 0.217 0.000 1.007 84 T CB 1.201 70.199 68.868 0.217 0.000 1.225 84 T HN -0.037 nan 8.240 nan 0.000 0.515 85 T N 0.902 115.526 114.554 0.116 0.000 2.746 85 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 85 T C 1.638 176.291 174.700 -0.079 0.000 1.039 85 T CA 1.957 64.064 62.100 0.012 0.000 1.142 85 T CB -0.427 68.391 68.868 -0.082 0.000 0.866 85 T HN 0.768 nan 8.240 nan 0.000 0.444 86 E N 0.964 121.020 120.200 -0.239 0.000 2.077 86 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 86 E C 2.163 178.595 176.600 -0.280 0.000 0.989 86 E CA 0.983 57.099 56.400 -0.473 0.000 0.800 86 E CB -0.153 28.730 29.700 -1.362 0.000 0.746 86 E HN 0.584 nan 8.360 nan 0.000 0.452 87 E N -0.477 119.664 120.200 -0.099 0.000 2.110 87 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 87 E C 1.728 178.345 176.600 0.029 0.000 0.988 87 E CA 0.778 57.197 56.400 0.033 0.000 0.804 87 E CB -0.121 29.669 29.700 0.150 0.000 0.745 87 E HN 0.256 nan 8.360 nan 0.000 0.458 88 F N 1.286 121.139 119.950 -0.162 0.000 2.113 88 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 88 F C 1.903 177.555 175.800 -0.247 0.000 1.103 88 F CA 1.253 59.072 58.000 -0.302 0.000 1.248 88 F CB -0.280 38.270 39.000 -0.751 0.000 0.999 88 F HN -0.004 nan 8.300 nan 0.000 0.475 89 L N -0.445 120.639 121.223 -0.231 0.000 2.083 89 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 89 L C 2.499 179.173 176.870 -0.327 0.000 1.083 89 L CA 1.097 55.767 54.840 -0.282 0.000 0.752 89 L CB -0.822 41.163 42.059 -0.124 0.000 0.899 89 L HN 0.204 nan 8.230 nan 0.000 0.433 90 L N -0.524 120.557 121.223 -0.236 0.000 2.083 90 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 90 L C 2.864 179.576 176.870 -0.263 0.000 1.083 90 L CA 1.136 55.850 54.840 -0.210 0.000 0.752 90 L CB -0.438 41.554 42.059 -0.112 0.000 0.899 90 L HN 0.251 nan 8.230 nan 0.000 0.433 91 R N 0.417 120.758 120.500 -0.264 0.000 2.066 91 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 91 R C 2.348 178.500 176.300 -0.246 0.000 1.131 91 R CA 1.309 57.257 56.100 -0.254 0.000 0.955 91 R CB -0.194 29.947 30.300 -0.266 0.000 0.851 91 R HN 0.284 nan 8.270 nan 0.000 0.432 92 L N -0.311 120.671 121.223 -0.402 0.000 2.012 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 92 L C 2.592 179.017 176.870 -0.742 0.000 1.073 92 L CA 1.572 56.113 54.840 -0.499 0.000 0.748 92 L CB -0.792 40.880 42.059 -0.644 0.000 0.891 92 L HN 0.470 nan 8.230 nan 0.000 0.431 93 G N -0.328 107.775 108.800 -1.163 0.000 2.418 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 93 G C 1.681 176.204 174.900 -0.629 0.000 1.158 93 G CA 0.882 45.037 45.100 -1.575 0.000 0.771 93 G HN 0.284 nan 8.290 nan 0.000 0.545 94 K N -0.254 119.920 120.400 -0.376 0.000 2.057 94 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 94 K C 2.218 178.714 176.600 -0.174 0.000 1.049 94 K CA 1.527 57.691 56.287 -0.206 0.000 0.931 94 K CB -0.312 32.090 32.500 -0.162 0.000 0.714 94 K HN 0.460 nan 8.250 nan 0.000 0.440 95 H N -0.384 118.519 119.070 -0.279 0.000 2.290 95 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 95 H C 1.602 176.742 175.328 -0.312 0.000 1.087 95 H CA 2.572 58.440 56.048 -0.300 0.000 1.291 95 H CB -0.332 29.235 29.762 -0.326 0.000 1.369 95 H HN 0.180 nan 8.280 nan 0.000 0.492 96 F N 0.361 120.205 119.950 -0.177 0.000 2.146 96 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 96 F C 2.952 178.761 175.800 0.014 0.000 1.096 96 F CA 1.672 59.662 58.000 -0.016 0.000 1.275 96 F CB -1.035 38.118 39.000 0.255 0.000 1.008 96 F HN 0.410 nan 8.300 nan 0.000 0.480 97 T N -2.148 112.492 114.554 0.143 0.000 2.821 97 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 97 T C 1.578 176.241 174.700 -0.062 0.000 1.046 97 T CA 1.474 63.622 62.100 0.080 0.000 1.139 97 T CB -0.478 68.440 68.868 0.082 0.000 0.871 97 T HN 0.361 nan 8.240 nan 0.000 0.454 98 E N 0.953 121.068 120.200 -0.141 0.000 2.299 98 E HA 0.142 4.492 4.350 -0.000 0.000 0.193 98 E C 2.422 178.832 176.600 -0.317 0.000 0.998 98 E CA 0.453 56.738 56.400 -0.191 0.000 0.851 98 E CB -0.246 29.354 29.700 -0.167 0.000 0.795 98 E HN 0.679 nan 8.360 nan 0.000 0.492 99 G N 0.688 109.197 108.800 -0.485 0.000 2.511 99 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 99 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 99 G C 0.202 174.405 174.900 -1.162 0.000 1.133 99 G CA 0.141 44.729 45.100 -0.854 0.000 0.792 99 G HN 0.010 nan 8.290 nan 0.000 0.539 100 F N 0.207 119.894 119.950 -0.437 0.000 2.536 100 F HA 0.379 4.906 4.527 -0.000 0.000 0.322 100 F C 0.290 175.637 175.800 -0.755 0.000 1.144 100 F CA -1.369 56.146 58.000 -0.807 0.000 0.924 100 F CB 1.915 40.255 39.000 -1.099 0.000 1.181 100 F HN -0.164 nan 8.300 nan 0.000 0.438 101 D N 1.840 121.945 120.400 -0.492 0.000 2.182 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 101 D C 1.817 178.015 176.300 -0.171 0.000 0.986 101 D CA 1.693 55.558 54.000 -0.224 0.000 0.847 101 D CB -0.081 40.693 40.800 -0.043 0.000 0.942 101 D HN 0.781 nan 8.370 nan 0.000 0.467 102 W N 0.734 121.969 121.300 -0.107 0.000 3.047 102 W HA 0.215 4.875 4.660 -0.000 0.000 0.250 102 W C 0.135 176.511 176.519 -0.238 0.000 1.314 102 W CA -0.283 56.891 57.345 -0.285 0.000 1.540 102 W CB -0.492 28.548 29.460 -0.700 0.000 1.127 102 W HN -0.354 nan 8.180 nan 0.000 0.679 103 V N 3.339 123.049 119.914 -0.340 0.000 2.348 103 V HA 0.133 4.253 4.120 -0.000 0.000 0.270 103 V C 1.237 177.319 176.094 -0.019 0.000 1.037 103 V CA 0.532 62.783 62.300 -0.082 0.000 0.872 103 V CB 0.682 32.528 31.823 0.039 0.000 1.002 103 V HN 0.319 nan 8.190 nan 0.000 0.464 104 T N 0.813 115.371 114.554 0.007 0.000 3.022 104 T HA 0.497 4.847 4.350 -0.000 0.000 0.250 104 T C 0.751 175.497 174.700 0.076 0.000 1.060 104 T CA 0.494 62.607 62.100 0.022 0.000 1.013 104 T CB 0.620 69.486 68.868 -0.002 0.000 0.982 104 T HN 0.924 nan 8.240 nan 0.000 0.508 105 G N -1.119 107.758 108.800 0.128 0.000 2.428 105 G HA2 0.611 4.571 3.960 -0.000 0.000 0.305 105 G HA3 0.611 4.571 3.960 -0.000 0.000 0.305 105 G C -0.601 174.392 174.900 0.155 0.000 1.260 105 G CA -0.145 45.061 45.100 0.176 0.000 0.853 105 G HN 0.953 nan 8.290 nan 0.000 0.480 106 G N -1.334 107.448 108.800 -0.030 0.000 2.324 106 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 106 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 106 G C -1.782 172.662 174.900 -0.759 0.000 1.297 106 G CA -0.190 44.562 45.100 -0.580 0.000 0.853 106 G HN 0.805 nan 8.290 nan 0.000 0.535 107 R N -0.240 119.580 120.500 -1.133 0.000 2.514 107 R HA 0.505 4.845 4.340 -0.000 0.000 0.296 107 R C -1.651 174.111 176.300 -0.897 0.000 1.012 107 R CA -0.824 54.870 56.100 -0.676 0.000 0.897 107 R CB 1.209 31.277 30.300 -0.388 0.000 1.184 107 R HN 0.534 nan 8.270 nan 0.000 0.440 108 W N 3.623 124.856 121.300 -0.111 0.000 2.538 108 W HA 0.638 5.298 4.660 -0.000 0.000 0.322 108 W C -0.662 175.777 176.519 -0.134 0.000 1.028 108 W CA -0.750 56.519 57.345 -0.127 0.000 1.228 108 W CB 2.145 31.533 29.460 -0.119 0.000 1.356 108 W HN 0.624 nan 8.180 nan 0.000 0.452 109 A N 2.182 125.003 122.820 0.002 0.000 2.423 109 A HA 1.022 5.342 4.320 -0.000 0.000 0.304 109 A C -1.308 176.243 177.584 -0.056 0.000 1.104 109 A CA -0.626 51.381 52.037 -0.050 0.000 0.757 109 A CB 1.903 20.849 19.000 -0.090 0.000 1.313 109 A HN 0.735 nan 8.150 nan 0.000 0.423 110 A N 0.379 123.140 122.820 -0.097 0.000 2.574 110 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 110 A C -1.222 176.236 177.584 -0.210 0.000 1.062 110 A CA -0.448 51.511 52.037 -0.131 0.000 0.686 110 A CB 1.214 20.146 19.000 -0.113 0.000 1.285 110 A HN 0.778 nan 8.150 nan 0.000 0.403 111 Q N 0.740 120.360 119.800 -0.301 0.000 2.316 111 Q HA 0.501 4.841 4.340 -0.000 0.000 0.264 111 Q C -0.823 174.700 176.000 -0.796 0.000 0.987 111 Q CA -0.424 55.086 55.803 -0.489 0.000 0.852 111 Q CB 2.357 30.809 28.738 -0.476 0.000 1.287 111 Q HN 0.717 nan 8.270 nan 0.000 0.448 112 Q N 3.015 122.338 119.800 -0.794 0.000 2.322 112 Q HA 0.424 4.764 4.340 -0.000 0.000 0.265 112 Q C -1.537 173.841 176.000 -1.037 0.000 0.985 112 Q CA -0.444 54.865 55.803 -0.824 0.000 0.849 112 Q CB 0.894 29.261 28.738 -0.617 0.000 1.274 112 Q HN 0.505 nan 8.270 nan 0.000 0.449 113 F N 3.073 122.782 119.950 -0.401 0.000 2.421 113 F HA 0.462 4.989 4.527 -0.000 0.000 0.337 113 F C -0.385 175.158 175.800 -0.428 0.000 1.105 113 F CA -0.841 56.926 58.000 -0.387 0.000 1.049 113 F CB 0.953 39.848 39.000 -0.176 0.000 1.139 113 F HN 0.437 nan 8.300 nan 0.000 0.479 114 F N 0.919 120.930 119.950 0.102 0.000 2.399 114 F HA 0.454 4.981 4.527 -0.000 0.000 0.334 114 F C -0.704 175.064 175.800 -0.053 0.000 1.097 114 F CA -0.801 57.249 58.000 0.085 0.000 1.076 114 F CB 1.036 40.082 39.000 0.077 0.000 1.162 114 F HN 0.362 nan 8.300 nan 0.000 0.495 115 W N 1.504 122.964 121.300 0.267 0.000 2.844 115 W HA 0.462 5.122 4.660 -0.000 0.000 0.340 115 W C -1.116 175.542 176.519 0.231 0.000 1.093 115 W CA -0.583 56.876 57.345 0.191 0.000 1.212 115 W CB 1.435 30.930 29.460 0.058 0.000 1.422 115 W HN 0.274 nan 8.180 nan 0.000 0.515 116 D N 1.220 121.909 120.400 0.482 0.000 2.457 116 D HA 0.381 5.021 4.640 -0.000 0.000 0.240 116 D C -0.222 176.328 176.300 0.416 0.000 1.041 116 D CA -0.939 53.279 54.000 0.364 0.000 0.861 116 D CB 1.682 42.611 40.800 0.215 0.000 1.394 116 D HN 0.126 nan 8.370 nan 0.000 0.473 117 R N 0.669 121.351 120.500 0.304 0.000 2.594 117 R HA 0.346 4.686 4.340 -0.000 0.000 0.272 117 R C 0.203 176.534 176.300 0.051 0.000 1.074 117 R CA -0.271 55.893 56.100 0.106 0.000 1.105 117 R CB 0.822 31.139 30.300 0.027 0.000 1.008 117 R HN 0.338 nan 8.270 nan 0.000 0.472 118 I N 3.572 124.117 120.570 -0.042 0.000 2.308 118 I HA -0.002 4.168 4.170 -0.000 0.000 0.293 118 I C -0.161 175.953 176.117 -0.006 0.000 1.078 118 I CA -0.044 61.248 61.300 -0.013 0.000 1.292 118 I CB 0.344 38.308 38.000 -0.060 0.000 1.423 118 I HN 0.723 nan 8.210 nan 0.000 0.493 119 N N 4.355 123.061 118.700 0.011 0.000 2.727 119 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 119 N C 0.190 175.696 175.510 -0.007 0.000 1.048 119 N CA 1.079 54.133 53.050 0.006 0.000 0.714 119 N CB -1.080 37.410 38.487 0.004 0.000 0.959 119 N HN 0.815 nan 8.380 nan 0.000 0.544 120 D N -2.103 118.295 120.400 -0.005 0.000 2.911 120 D HA -0.287 4.353 4.640 -0.000 0.000 0.227 120 D C -0.280 175.980 176.300 -0.067 0.000 1.164 120 D CA 1.081 55.068 54.000 -0.021 0.000 0.782 120 D CB -0.835 39.952 40.800 -0.021 0.000 1.094 120 D HN 0.675 nan 8.370 nan 0.000 0.425 121 H N 0.343 119.292 119.070 -0.202 0.000 2.790 121 H HA 0.054 4.610 4.556 -0.000 0.000 0.358 121 H C 0.941 176.048 175.328 -0.368 0.000 1.103 121 H CA 0.787 56.653 56.048 -0.303 0.000 1.426 121 H CB 0.974 30.506 29.762 -0.382 0.000 1.424 121 H HN 0.087 nan 8.280 nan 0.000 0.599 122 D N 1.172 121.370 120.400 -0.337 0.000 2.178 122 D HA -0.131 4.508 4.640 -0.000 0.000 0.202 122 D C 1.047 177.304 176.300 -0.071 0.000 0.974 122 D CA 1.423 55.326 54.000 -0.161 0.000 0.841 122 D CB 0.097 40.798 40.800 -0.165 0.000 0.953 122 D HN 0.741 nan 8.370 nan 0.000 0.478 123 H N -2.536 116.538 119.070 0.007 0.000 2.885 123 H HA 0.671 5.227 4.556 -0.000 0.000 0.237 123 H C -0.868 174.202 175.328 -0.429 0.000 1.229 123 H CA -0.489 55.440 56.048 -0.199 0.000 0.947 123 H CB -0.183 29.427 29.762 -0.255 0.000 2.223 123 H HN -0.061 nan 8.280 nan 0.000 0.628 124 A N 1.288 123.513 122.820 -0.991 0.000 2.359 124 A HA 0.641 4.961 4.320 -0.000 0.000 0.303 124 A C -1.672 175.408 177.584 -0.840 0.000 1.066 124 A CA -0.489 51.084 52.037 -0.772 0.000 0.730 124 A CB 1.285 19.714 19.000 -0.951 0.000 1.211 124 A HN 0.200 nan 8.150 nan 0.000 0.439 125 F N 0.606 120.565 119.950 0.016 0.000 2.650 125 F HA 0.782 5.309 4.527 -0.000 0.000 0.320 125 F C 0.581 176.588 175.800 0.345 0.000 1.091 125 F CA -0.618 57.491 58.000 0.181 0.000 0.962 125 F CB 2.278 41.404 39.000 0.210 0.000 1.363 125 F HN 0.589 nan 8.300 nan 0.000 0.482 126 S N 0.692 116.754 115.700 0.603 0.000 2.536 126 S HA 0.649 5.119 4.470 -0.000 0.000 0.287 126 S C -0.962 173.774 174.600 0.227 0.000 1.101 126 S CA -1.081 57.356 58.200 0.395 0.000 0.950 126 S CB 2.029 65.340 63.200 0.186 0.000 1.056 126 S HN 0.518 nan 8.310 nan 0.000 0.481 127 R N 2.145 122.500 120.500 -0.241 0.000 2.489 127 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 127 R C -0.357 175.793 176.300 -0.251 0.000 1.053 127 R CA -0.098 55.603 56.100 -0.664 0.000 1.036 127 R CB 0.028 29.820 30.300 -0.847 0.000 0.966 127 R HN 0.815 nan 8.270 nan 0.000 0.432 128 N N 2.631 121.232 118.700 -0.165 0.000 2.589 128 N HA 0.067 4.807 4.740 -0.000 0.000 0.232 128 N C -0.272 175.237 175.510 -0.003 0.000 1.015 128 N CA -0.095 52.948 53.050 -0.012 0.000 0.931 128 N CB 0.576 39.117 38.487 0.091 0.000 1.150 128 N HN 0.354 nan 8.380 nan 0.000 0.512 129 K N 1.046 121.424 120.400 -0.037 0.000 2.417 129 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 129 K C 0.702 177.320 176.600 0.030 0.000 1.023 129 K CA 0.026 56.300 56.287 -0.021 0.000 1.122 129 K CB 0.379 32.837 32.500 -0.069 0.000 0.850 129 K HN 0.351 nan 8.250 nan 0.000 0.521 130 S N 1.552 117.279 115.700 0.045 0.000 2.603 130 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 130 S C 0.194 174.837 174.600 0.072 0.000 0.972 130 S CA 0.528 58.752 58.200 0.040 0.000 0.935 130 S CB -0.339 62.873 63.200 0.021 0.000 0.769 130 S HN 0.518 nan 8.310 nan 0.000 0.536 131 E N -1.318 118.969 120.200 0.146 0.000 2.392 131 E HA 0.476 4.826 4.350 -0.000 0.000 0.281 131 E C -1.987 174.793 176.600 0.300 0.000 1.088 131 E CA -0.922 55.598 56.400 0.200 0.000 0.850 131 E CB 1.055 30.885 29.700 0.216 0.000 1.267 131 E HN -0.105 nan 8.360 nan 0.000 0.438 132 V N 1.209 121.277 119.914 0.257 0.000 2.638 132 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 132 V C -0.303 175.886 176.094 0.157 0.000 1.052 132 V CA -0.797 61.607 62.300 0.172 0.000 0.885 132 V CB 1.740 33.633 31.823 0.117 0.000 0.999 132 V HN 0.706 nan 8.190 nan 0.000 0.424 133 R N 2.594 123.100 120.500 0.010 0.000 2.404 133 R HA 0.744 5.084 4.340 -0.000 0.000 0.291 133 R C -0.242 175.956 176.300 -0.170 0.000 1.025 133 R CA -0.054 56.036 56.100 -0.018 0.000 0.991 133 R CB 1.544 31.648 30.300 -0.326 0.000 1.053 133 R HN 0.909 nan 8.270 nan 0.000 0.479 134 T N 0.031 114.515 114.554 -0.116 0.000 2.916 134 T HA 0.825 5.175 4.350 -0.000 0.000 0.292 134 T C -1.025 173.555 174.700 -0.200 0.000 1.055 134 T CA -0.865 61.132 62.100 -0.172 0.000 1.009 134 T CB 1.994 70.781 68.868 -0.135 0.000 1.118 134 T HN 0.685 nan 8.240 nan 0.000 0.497 135 A N 1.205 123.909 122.820 -0.193 0.000 2.488 135 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 135 A C -1.310 176.177 177.584 -0.163 0.000 1.044 135 A CA -0.772 51.149 52.037 -0.195 0.000 0.693 135 A CB 1.815 20.700 19.000 -0.190 0.000 1.272 135 A HN 1.051 nan 8.150 nan 0.000 0.402 136 V N 2.303 122.116 119.914 -0.169 0.000 2.623 136 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 136 V C -1.078 174.953 176.094 -0.104 0.000 1.054 136 V CA -0.441 61.780 62.300 -0.131 0.000 0.882 136 V CB 1.599 33.323 31.823 -0.164 0.000 1.002 136 V HN 0.967 nan 8.190 nan 0.000 0.424 137 L N 3.941 125.156 121.223 -0.013 0.000 2.333 137 L HA 0.714 5.054 4.340 -0.000 0.000 0.280 137 L C -0.423 176.523 176.870 0.128 0.000 1.004 137 L CA 0.306 55.178 54.840 0.054 0.000 0.820 137 L CB 1.685 43.809 42.059 0.107 0.000 1.247 137 L HN 0.726 nan 8.230 nan 0.000 0.416 138 E N 5.367 125.614 120.200 0.079 0.000 2.210 138 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 138 E C -1.296 175.396 176.600 0.152 0.000 0.883 138 E CA -0.564 55.888 56.400 0.087 0.000 0.761 138 E CB 2.186 31.886 29.700 0.000 0.000 1.156 138 E HN 0.584 nan 8.360 nan 0.000 0.412 139 I N 1.650 122.356 120.570 0.226 0.000 2.474 139 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 139 I C -0.251 175.947 176.117 0.135 0.000 1.005 139 I CA -0.573 60.849 61.300 0.203 0.000 1.113 139 I CB 2.047 40.222 38.000 0.291 0.000 1.289 139 I HN 0.267 nan 8.210 nan 0.000 0.436 140 S N 4.121 119.876 115.700 0.091 0.000 2.775 140 S HA 0.645 5.115 4.470 -0.000 0.000 0.277 140 S C 0.174 174.801 174.600 0.044 0.000 1.156 140 S CA 0.287 58.520 58.200 0.056 0.000 1.081 140 S CB 0.658 63.875 63.200 0.029 0.000 1.054 140 S HN 1.152 nan 8.310 nan 0.000 0.482 141 G N 4.192 113.016 108.800 0.040 0.000 2.596 141 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.304 141 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.304 141 G C 1.026 175.942 174.900 0.027 0.000 1.189 141 G CA 0.891 46.006 45.100 0.025 0.000 0.986 141 G HN 1.833 nan 8.290 nan 0.000 0.548 142 S N 0.658 116.370 115.700 0.021 0.000 2.575 142 S HA 0.429 4.899 4.470 -0.000 0.000 0.215 142 S C 0.529 175.146 174.600 0.030 0.000 0.966 142 S CA 1.068 59.279 58.200 0.019 0.000 0.911 142 S CB 0.397 63.604 63.200 0.011 0.000 0.780 142 S HN 0.705 nan 8.310 nan 0.000 0.514 143 E N 1.515 121.740 120.200 0.041 0.000 2.207 143 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 143 E C -0.576 176.070 176.600 0.076 0.000 0.927 143 E CA -0.741 55.693 56.400 0.058 0.000 0.799 143 E CB 1.388 31.125 29.700 0.061 0.000 1.172 143 E HN 0.579 nan 8.360 nan 0.000 0.404 144 Q N 0.128 119.978 119.800 0.084 0.000 2.416 144 Q HA 0.816 5.155 4.340 -0.000 0.000 0.281 144 Q C -1.741 174.308 176.000 0.082 0.000 1.067 144 Q CA -1.220 54.636 55.803 0.089 0.000 0.809 144 Q CB 2.196 30.975 28.738 0.069 0.000 1.418 144 Q HN 0.448 nan 8.270 nan 0.000 0.411 145 A N 2.169 125.021 122.820 0.054 0.000 2.515 145 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 145 A C -1.321 176.225 177.584 -0.062 0.000 1.059 145 A CA -0.787 51.226 52.037 -0.041 0.000 0.698 145 A CB 1.473 20.350 19.000 -0.205 0.000 1.289 145 A HN 0.712 nan 8.150 nan 0.000 0.404 146 I N 1.535 122.080 120.570 -0.041 0.000 2.465 146 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 146 I C -0.996 175.045 176.117 -0.126 0.000 1.014 146 I CA -0.983 60.304 61.300 -0.022 0.000 1.093 146 I CB 2.170 40.259 38.000 0.148 0.000 1.267 146 I HN 0.325 nan 8.210 nan 0.000 0.431 147 V N 5.229 124.984 119.914 -0.265 0.000 2.444 147 V HA 0.695 4.815 4.120 -0.000 0.000 0.294 147 V C 0.086 175.906 176.094 -0.457 0.000 1.022 147 V CA -0.418 61.617 62.300 -0.441 0.000 0.850 147 V CB 1.646 33.142 31.823 -0.545 0.000 0.992 147 V HN 0.845 nan 8.190 nan 0.000 0.426 148 A N 3.561 125.915 122.820 -0.777 0.000 2.311 148 A HA 1.048 5.368 4.320 -0.000 0.000 0.334 148 A C 0.201 176.959 177.584 -1.377 0.000 1.139 148 A CA 0.023 51.566 52.037 -0.823 0.000 0.830 148 A CB 1.820 20.506 19.000 -0.524 0.000 1.234 148 A HN 1.293 nan 8.150 nan 0.000 0.483 149 G N -1.031 107.230 108.800 -0.899 0.000 2.608 149 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 149 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 149 G C -1.731 173.161 174.900 -0.014 0.000 1.425 149 G CA -0.292 44.394 45.100 -0.690 0.000 0.787 149 G HN 1.095 nan 8.290 nan 0.000 0.484 150 I N -0.042 120.638 120.570 0.185 0.000 2.769 150 I HA 0.712 4.882 4.170 -0.000 0.000 0.298 150 I C -1.045 175.169 176.117 0.162 0.000 1.128 150 I CA -0.825 60.654 61.300 0.299 0.000 1.031 150 I CB 2.259 40.473 38.000 0.358 0.000 1.235 150 I HN 0.893 nan 8.210 nan 0.000 0.423 151 E N 4.163 124.445 120.200 0.137 0.000 2.445 151 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 151 E C 0.041 176.683 176.600 0.069 0.000 1.018 151 E CA -0.511 55.934 56.400 0.075 0.000 0.816 151 E CB 1.637 31.367 29.700 0.049 0.000 1.356 151 E HN 0.907 nan 8.360 nan 0.000 0.462 152 G N 0.322 109.139 108.800 0.027 0.000 2.155 152 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.257 152 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.257 152 G C -0.237 174.665 174.900 0.004 0.000 0.983 152 G CA 0.504 45.613 45.100 0.015 0.000 0.676 152 G HN 0.440 nan 8.290 nan 0.000 0.528 153 L N 2.637 123.855 121.223 -0.009 0.000 2.302 153 L HA 0.635 4.975 4.340 -0.000 0.000 0.285 153 L C 0.482 177.289 176.870 -0.104 0.000 1.090 153 L CA -0.330 54.488 54.840 -0.037 0.000 0.866 153 L CB 0.467 42.510 42.059 -0.028 0.000 1.244 153 L HN 0.075 nan 8.230 nan 0.000 0.435 154 T N 5.018 119.512 114.554 -0.101 0.000 2.780 154 T HA 0.563 4.912 4.350 -0.000 0.000 0.294 154 T C -0.130 174.466 174.700 -0.172 0.000 0.949 154 T CA -0.189 61.828 62.100 -0.139 0.000 1.074 154 T CB 0.883 69.693 68.868 -0.097 0.000 0.910 154 T HN 0.511 nan 8.240 nan 0.000 0.501 155 V N 2.305 122.055 119.914 -0.274 0.000 3.040 155 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 155 V C -0.943 175.037 176.094 -0.190 0.000 1.115 155 V CA -1.199 60.918 62.300 -0.304 0.000 0.998 155 V CB 2.064 33.474 31.823 -0.688 0.000 1.042 155 V HN 0.837 nan 8.190 nan 0.000 0.433 156 L N 1.509 122.748 121.223 0.027 0.000 2.513 156 L HA 0.654 4.994 4.340 -0.000 0.000 0.261 156 L C -1.111 175.830 176.870 0.119 0.000 0.945 156 L CA -0.517 54.358 54.840 0.058 0.000 0.848 156 L CB 2.199 44.175 42.059 -0.138 0.000 1.334 156 L HN 0.828 nan 8.230 nan 0.000 0.407 157 K N 2.298 122.722 120.400 0.040 0.000 2.274 157 K HA 0.320 4.640 4.320 -0.000 0.000 0.262 157 K C 0.527 177.043 176.600 -0.139 0.000 0.961 157 K CA -0.228 56.010 56.287 -0.083 0.000 0.833 157 K CB 1.987 34.348 32.500 -0.232 0.000 1.102 157 K HN 0.745 nan 8.250 nan 0.000 0.436 158 S N 0.447 116.077 115.700 -0.117 0.000 2.527 158 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 158 S C 0.904 175.459 174.600 -0.075 0.000 0.985 158 S CA 0.329 58.449 58.200 -0.132 0.000 0.921 158 S CB 0.155 63.310 63.200 -0.074 0.000 0.772 158 S HN 0.655 nan 8.310 nan 0.000 0.529 159 T N -1.164 113.355 114.554 -0.060 0.000 2.658 159 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 159 T C -0.034 174.642 174.700 -0.039 0.000 1.551 159 T CA 0.292 62.382 62.100 -0.016 0.000 0.985 159 T CB 0.833 69.720 68.868 0.031 0.000 1.731 159 T HN 1.068 nan 8.240 nan 0.000 0.486 160 G N 0.938 109.744 108.800 0.009 0.000 2.171 160 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.238 160 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.238 160 G C -0.018 174.734 174.900 -0.248 0.000 1.039 160 G CA 0.772 45.873 45.100 0.001 0.000 0.759 160 G HN 1.224 nan 8.290 nan 0.000 0.501 161 S N -0.764 114.819 115.700 -0.195 0.000 2.575 161 S HA 0.709 5.179 4.470 -0.000 0.000 0.278 161 S C -0.560 173.990 174.600 -0.083 0.000 1.139 161 S CA -0.235 57.836 58.200 -0.215 0.000 0.954 161 S CB 1.672 64.782 63.200 -0.149 0.000 1.054 161 S HN 0.425 nan 8.310 nan 0.000 0.483 162 E N 1.882 122.042 120.200 -0.066 0.000 2.392 162 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 162 E C -1.866 174.832 176.600 0.164 0.000 0.924 162 E CA -0.833 55.623 56.400 0.093 0.000 0.784 162 E CB 2.103 31.891 29.700 0.147 0.000 1.292 162 E HN 0.428 nan 8.360 nan 0.000 0.447 163 F N 2.391 122.349 119.950 0.015 0.000 3.395 163 F HA 0.266 4.793 4.527 -0.000 0.000 0.382 163 F C -1.678 174.260 175.800 0.231 0.000 1.264 163 F CA -0.230 57.785 58.000 0.025 0.000 1.277 163 F CB 0.549 39.584 39.000 0.060 0.000 1.780 163 F HN 0.627 nan 8.300 nan 0.000 0.691 164 H N 1.506 120.507 119.070 -0.115 0.000 2.966 164 H HA 0.745 5.301 4.556 -0.000 0.000 0.330 164 H C 0.525 175.682 175.328 -0.284 0.000 1.292 164 H CA -1.287 54.642 56.048 -0.199 0.000 1.127 164 H CB 1.475 31.177 29.762 -0.101 0.000 1.863 164 H HN 0.759 nan 8.280 nan 0.000 0.543 165 G N -0.552 108.115 108.800 -0.223 0.000 2.159 165 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 165 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 165 G C -0.005 174.761 174.900 -0.223 0.000 0.977 165 G CA 0.223 45.220 45.100 -0.171 0.000 0.652 165 G HN 0.840 nan 8.290 nan 0.000 0.531 166 F N 1.106 120.911 119.950 -0.241 0.000 2.410 166 F HA 0.718 5.245 4.527 -0.000 0.000 0.334 166 F C -0.679 175.076 175.800 -0.075 0.000 1.134 166 F CA -2.822 55.071 58.000 -0.178 0.000 1.227 166 F CB -0.443 38.402 39.000 -0.259 0.000 1.194 166 F HN 0.049 nan 8.300 nan 0.000 0.571 167 P HA 0.291 nan 4.420 nan 0.000 0.272 167 P C -1.235 176.154 177.300 0.148 0.000 1.230 167 P CA -0.517 62.633 63.100 0.084 0.000 0.788 167 P CB 0.943 32.696 31.700 0.089 0.000 0.949 168 R N 1.319 121.862 120.500 0.073 0.000 2.534 168 R HA 0.435 4.775 4.340 -0.000 0.000 0.301 168 R C -0.215 176.124 176.300 0.066 0.000 0.961 168 R CA -0.668 55.489 56.100 0.094 0.000 0.871 168 R CB 1.620 31.943 30.300 0.037 0.000 1.170 168 R HN 0.596 nan 8.270 nan 0.000 0.446 169 D N 0.807 121.254 120.400 0.079 0.000 2.687 169 D HA 0.082 4.722 4.640 -0.000 0.000 0.264 169 D C 0.410 176.693 176.300 -0.028 0.000 1.091 169 D CA -0.919 53.104 54.000 0.039 0.000 1.123 169 D CB 0.631 41.486 40.800 0.092 0.000 1.407 169 D HN 0.415 nan 8.370 nan 0.000 0.591 170 K N -0.939 119.364 120.400 -0.161 0.000 2.360 170 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 170 K C 0.486 176.841 176.600 -0.408 0.000 1.046 170 K CA 1.133 57.223 56.287 -0.329 0.000 0.945 170 K CB -0.479 31.724 32.500 -0.494 0.000 0.750 170 K HN 0.329 nan 8.250 nan 0.000 0.464 171 Y N 1.614 121.936 120.300 0.036 0.000 2.485 171 Y HA 0.194 4.744 4.550 -0.000 0.000 0.260 171 Y C 0.137 176.066 175.900 0.048 0.000 1.173 171 Y CA -0.307 57.814 58.100 0.035 0.000 1.252 171 Y CB 0.518 38.995 38.460 0.029 0.000 1.123 171 Y HN -0.112 nan 8.280 nan 0.000 0.524 172 T N 0.426 115.069 114.554 0.147 0.000 2.771 172 T HA 0.243 4.592 4.350 -0.000 0.000 0.291 172 T C 1.134 175.912 174.700 0.129 0.000 0.954 172 T CA 0.241 62.435 62.100 0.156 0.000 1.045 172 T CB 1.066 70.044 68.868 0.185 0.000 0.917 172 T HN 0.420 nan 8.240 nan 0.000 0.484 173 T N 0.458 115.092 114.554 0.133 0.000 2.986 173 T HA 0.217 4.567 4.350 -0.000 0.000 0.264 173 T C 0.501 175.285 174.700 0.140 0.000 0.964 173 T CA -0.480 61.686 62.100 0.110 0.000 0.895 173 T CB -0.087 68.827 68.868 0.076 0.000 1.163 173 T HN 0.306 nan 8.240 nan 0.000 0.517 174 L N 2.958 124.285 121.223 0.174 0.000 2.525 174 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 174 L C -0.030 177.041 176.870 0.335 0.000 1.218 174 L CA 0.521 55.484 54.840 0.206 0.000 0.878 174 L CB 0.277 42.391 42.059 0.091 0.000 1.127 174 L HN 0.290 nan 8.230 nan 0.000 0.492 175 Q N 3.709 123.677 119.800 0.280 0.000 2.243 175 Q HA 0.292 4.632 4.340 -0.000 0.000 0.252 175 Q C -0.482 175.725 176.000 0.345 0.000 0.909 175 Q CA -0.542 55.415 55.803 0.257 0.000 0.922 175 Q CB 1.218 30.056 28.738 0.166 0.000 1.215 175 Q HN 0.612 nan 8.270 nan 0.000 0.427 176 E N 0.788 121.144 120.200 0.261 0.000 2.408 176 E HA 0.155 4.505 4.350 -0.000 0.000 0.259 176 E C -0.387 176.354 176.600 0.235 0.000 1.110 176 E CA 0.271 56.823 56.400 0.254 0.000 0.929 176 E CB 0.939 30.655 29.700 0.027 0.000 0.971 176 E HN 0.346 nan 8.360 nan 0.000 0.438 177 T N -0.721 114.001 114.554 0.280 0.000 2.889 177 T HA 0.244 4.594 4.350 -0.000 0.000 0.315 177 T C -0.070 174.795 174.700 0.275 0.000 1.291 177 T CA -0.441 61.803 62.100 0.240 0.000 1.028 177 T CB 1.415 70.429 68.868 0.243 0.000 1.235 177 T HN 0.548 nan 8.240 nan 0.000 0.491 178 T N -0.550 114.130 114.554 0.211 0.000 3.084 178 T HA 0.383 4.733 4.350 -0.000 0.000 0.270 178 T C -0.247 174.559 174.700 0.177 0.000 1.008 178 T CA -0.204 62.029 62.100 0.222 0.000 0.900 178 T CB 0.137 69.097 68.868 0.155 0.000 1.084 178 T HN 0.460 nan 8.240 nan 0.000 0.538 179 D N 1.444 121.939 120.400 0.159 0.000 2.354 179 D HA 0.319 4.959 4.640 -0.000 0.000 0.230 179 D C -0.648 175.739 176.300 0.145 0.000 1.361 179 D CA -0.442 53.639 54.000 0.135 0.000 0.992 179 D CB 1.455 42.332 40.800 0.130 0.000 1.409 179 D HN 0.632 nan 8.370 nan 0.000 0.573 180 R N 2.142 122.706 120.500 0.106 0.000 2.781 180 R HA 0.644 4.984 4.340 -0.000 0.000 0.269 180 R C -0.727 175.567 176.300 -0.010 0.000 1.025 180 R CA -0.926 55.236 56.100 0.104 0.000 0.914 180 R CB 0.999 31.368 30.300 0.116 0.000 1.236 180 R HN 0.130 nan 8.270 nan 0.000 0.465 181 I N 1.466 121.976 120.570 -0.101 0.000 2.519 181 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 181 I C -0.601 175.405 176.117 -0.185 0.000 1.047 181 I CA -0.853 60.289 61.300 -0.263 0.000 1.381 181 I CB 1.421 39.075 38.000 -0.577 0.000 1.417 181 I HN 0.435 nan 8.210 nan 0.000 0.540 182 L N 7.059 128.180 121.223 -0.171 0.000 2.377 182 L HA 0.686 5.026 4.340 -0.000 0.000 0.270 182 L C -0.617 176.243 176.870 -0.016 0.000 0.991 182 L CA -0.073 54.717 54.840 -0.084 0.000 0.851 182 L CB 1.064 43.076 42.059 -0.078 0.000 1.218 182 L HN 0.610 nan 8.230 nan 0.000 0.420 183 A N 3.089 125.857 122.820 -0.085 0.000 2.371 183 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 183 A C -0.467 177.058 177.584 -0.098 0.000 1.068 183 A CA -0.255 51.718 52.037 -0.106 0.000 0.744 183 A CB 1.771 20.622 19.000 -0.249 0.000 1.239 183 A HN 0.655 nan 8.150 nan 0.000 0.435 184 T N 0.080 114.538 114.554 -0.161 0.000 2.739 184 T HA 0.512 4.861 4.350 -0.000 0.000 0.303 184 T C -2.135 172.429 174.700 -0.227 0.000 1.389 184 T CA -0.567 61.421 62.100 -0.188 0.000 1.001 184 T CB 1.509 70.279 68.868 -0.163 0.000 1.436 184 T HN 0.535 nan 8.240 nan 0.000 0.500 185 D N 2.005 122.290 120.400 -0.191 0.000 2.414 185 D HA 0.404 5.044 4.640 -0.000 0.000 0.232 185 D C -0.287 175.928 176.300 -0.143 0.000 1.070 185 D CA -0.145 53.757 54.000 -0.164 0.000 0.839 185 D CB 1.795 42.510 40.800 -0.141 0.000 1.079 185 D HN 0.322 nan 8.370 nan 0.000 0.521 186 V N 2.334 122.157 119.914 -0.152 0.000 2.421 186 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 186 V C 0.514 176.590 176.094 -0.031 0.000 1.031 186 V CA 0.331 62.566 62.300 -0.108 0.000 1.032 186 V CB 0.493 32.237 31.823 -0.130 0.000 1.009 186 V HN 0.415 nan 8.190 nan 0.000 0.477 187 S N 4.355 120.050 115.700 -0.009 0.000 2.669 187 S HA 0.791 5.261 4.470 -0.000 0.000 0.315 187 S C -0.055 174.581 174.600 0.060 0.000 1.106 187 S CA -0.350 57.866 58.200 0.028 0.000 1.107 187 S CB 1.394 64.599 63.200 0.009 0.000 0.990 187 S HN 0.989 nan 8.310 nan 0.000 0.471 188 A N 3.924 126.819 122.820 0.125 0.000 2.475 188 A HA 0.894 5.214 4.320 -0.000 0.000 0.301 188 A C -0.661 177.062 177.584 0.232 0.000 1.059 188 A CA -0.895 51.262 52.037 0.200 0.000 0.710 188 A CB 1.397 20.556 19.000 0.266 0.000 1.288 188 A HN 0.714 nan 8.150 nan 0.000 0.408 189 R N 0.427 121.068 120.500 0.234 0.000 2.564 189 R HA 0.527 4.866 4.340 -0.000 0.000 0.284 189 R C -1.844 174.650 176.300 0.322 0.000 1.031 189 R CA -0.311 55.850 56.100 0.102 0.000 0.904 189 R CB 1.878 32.281 30.300 0.172 0.000 1.199 189 R HN 0.840 nan 8.270 nan 0.000 0.443 190 W N 1.450 122.797 121.300 0.077 0.000 2.819 190 W HA 0.597 5.257 4.660 -0.000 0.000 0.337 190 W C -0.821 175.594 176.519 -0.174 0.000 1.077 190 W CA -1.282 56.063 57.345 0.001 0.000 1.226 190 W CB 0.907 30.295 29.460 -0.121 0.000 1.419 190 W HN 0.277 nan 8.180 nan 0.000 0.502 191 R N 2.879 123.423 120.500 0.073 0.000 2.294 191 R HA 0.368 4.708 4.340 -0.000 0.000 0.319 191 R C -1.202 175.057 176.300 -0.068 0.000 0.984 191 R CA -0.676 55.340 56.100 -0.139 0.000 0.861 191 R CB 0.631 30.878 30.300 -0.088 0.000 1.104 191 R HN 0.654 nan 8.270 nan 0.000 0.451 192 Y N 2.456 122.812 120.300 0.093 0.000 2.309 192 Y HA 0.068 4.618 4.550 -0.000 0.000 0.327 192 Y C 1.330 177.267 175.900 0.061 0.000 1.172 192 Y CA -0.409 57.769 58.100 0.130 0.000 1.280 192 Y CB 1.098 39.665 38.460 0.178 0.000 1.234 192 Y HN 0.644 nan 8.280 nan 0.000 0.512 193 N N -0.372 118.478 118.700 0.250 0.000 2.268 193 N HA 0.049 4.789 4.740 -0.000 0.000 0.204 193 N C -0.125 175.460 175.510 0.125 0.000 1.124 193 N CA 0.146 53.284 53.050 0.147 0.000 0.838 193 N CB 0.675 39.239 38.487 0.128 0.000 0.994 193 N HN 0.532 nan 8.380 nan 0.000 0.489 194 T N -0.709 113.931 114.554 0.144 0.000 2.830 194 T HA 0.155 4.505 4.350 -0.000 0.000 0.322 194 T C 0.350 175.099 174.700 0.081 0.000 1.501 194 T CA -0.646 61.505 62.100 0.085 0.000 1.036 194 T CB 1.545 70.437 68.868 0.039 0.000 1.379 194 T HN -0.041 nan 8.240 nan 0.000 0.493 195 V N 0.056 120.012 119.914 0.070 0.000 3.608 195 V HA 0.499 4.619 4.120 -0.000 0.000 0.269 195 V C 0.651 176.745 176.094 -0.000 0.000 1.245 195 V CA 0.399 62.775 62.300 0.125 0.000 1.138 195 V CB -0.166 31.739 31.823 0.137 0.000 0.841 195 V HN 0.705 nan 8.190 nan 0.000 0.451 196 E N 2.022 122.171 120.200 -0.084 0.000 1.856 196 E HA 0.473 4.823 4.350 -0.000 0.000 0.263 196 E C -0.731 175.684 176.600 -0.309 0.000 1.137 196 E CA 0.146 56.452 56.400 -0.157 0.000 1.007 196 E CB 1.093 30.744 29.700 -0.082 0.000 1.117 196 E HN 0.472 nan 8.360 nan 0.000 0.438 197 V N 1.149 120.677 119.914 -0.643 0.000 2.925 197 V HA 0.137 4.257 4.120 -0.000 0.000 0.311 197 V C 0.039 175.581 176.094 -0.919 0.000 1.104 197 V CA -1.064 60.739 62.300 -0.829 0.000 0.954 197 V CB 2.584 33.675 31.823 -1.220 0.000 1.022 197 V HN 0.291 nan 8.190 nan 0.000 0.427 198 D N 2.249 122.359 120.400 -0.484 0.000 2.558 198 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 198 D C 0.900 177.089 176.300 -0.185 0.000 1.143 198 D CA -0.117 53.727 54.000 -0.258 0.000 1.010 198 D CB 0.115 40.859 40.800 -0.094 0.000 1.068 198 D HN 0.350 nan 8.370 nan 0.000 0.511 199 F N 1.130 121.077 119.950 -0.006 0.000 2.085 199 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 199 F C 2.099 178.005 175.800 0.176 0.000 1.096 199 F CA 1.203 59.240 58.000 0.061 0.000 1.227 199 F CB -0.417 38.612 39.000 0.048 0.000 0.983 199 F HN 0.278 nan 8.300 nan 0.000 0.482 200 D N -0.255 120.337 120.400 0.319 0.000 2.144 200 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 200 D C 2.328 178.788 176.300 0.268 0.000 0.978 200 D CA 1.389 55.558 54.000 0.283 0.000 0.833 200 D CB -0.630 40.293 40.800 0.205 0.000 0.961 200 D HN 0.252 nan 8.370 nan 0.000 0.470 201 A N 0.430 123.359 122.820 0.182 0.000 1.898 201 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 201 A C 2.483 180.161 177.584 0.156 0.000 1.181 201 A CA 1.068 53.191 52.037 0.143 0.000 0.620 201 A CB -0.667 18.386 19.000 0.089 0.000 0.819 201 A HN 0.136 nan 8.150 nan 0.000 0.442 202 V N -1.281 118.725 119.914 0.153 0.000 2.358 202 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 202 V C 2.339 178.485 176.094 0.087 0.000 1.047 202 V CA 2.026 64.361 62.300 0.058 0.000 1.035 202 V CB -1.096 30.775 31.823 0.081 0.000 0.658 202 V HN 0.712 nan 8.190 nan 0.000 0.452 203 Y N 1.622 122.058 120.300 0.228 0.000 2.097 203 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 203 Y C 2.423 178.403 175.900 0.134 0.000 1.152 203 Y CA 1.974 60.259 58.100 0.307 0.000 1.136 203 Y CB -0.536 38.157 38.460 0.389 0.000 0.975 203 Y HN 0.148 nan 8.280 nan 0.000 0.498 204 A N -0.920 122.014 122.820 0.191 0.000 1.940 204 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 204 A C 2.478 180.025 177.584 -0.061 0.000 1.176 204 A CA 2.020 54.082 52.037 0.043 0.000 0.631 204 A CB -1.399 17.674 19.000 0.122 0.000 0.814 204 A HN 0.550 nan 8.150 nan 0.000 0.446 205 S N -0.710 114.981 115.700 -0.015 0.000 2.345 205 S HA -0.121 4.349 4.470 -0.000 0.000 0.220 205 S C 1.934 176.478 174.600 -0.093 0.000 1.031 205 S CA 1.593 59.802 58.200 0.014 0.000 0.996 205 S CB -0.546 62.786 63.200 0.219 0.000 0.882 205 S HN 0.299 nan 8.310 nan 0.000 0.445 206 V N 2.771 122.508 119.914 -0.295 0.000 2.287 206 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 206 V C 2.716 178.570 176.094 -0.401 0.000 1.053 206 V CA 2.353 64.353 62.300 -0.500 0.000 1.027 206 V CB -0.882 30.276 31.823 -1.109 0.000 0.646 206 V HN 0.527 nan 8.190 nan 0.000 0.447 207 R N 0.344 120.594 120.500 -0.417 0.000 2.083 207 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 207 R C 2.329 178.519 176.300 -0.183 0.000 1.137 207 R CA 2.089 57.998 56.100 -0.320 0.000 0.951 207 R CB -0.841 29.221 30.300 -0.397 0.000 0.851 207 R HN 0.525 nan 8.270 nan 0.000 0.434 208 G N 0.829 109.542 108.800 -0.146 0.000 2.422 208 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 208 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 208 G C 1.493 176.353 174.900 -0.066 0.000 1.146 208 G CA 0.617 45.667 45.100 -0.082 0.000 0.769 208 G HN 0.253 nan 8.290 nan 0.000 0.547 209 L N -0.171 121.001 121.223 -0.084 0.000 2.056 209 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 209 L C 2.890 179.724 176.870 -0.061 0.000 1.078 209 L CA 0.500 55.299 54.840 -0.068 0.000 0.749 209 L CB -0.361 41.653 42.059 -0.074 0.000 0.901 209 L HN 0.185 nan 8.230 nan 0.000 0.433 210 L N -1.052 120.116 121.223 -0.090 0.000 2.017 210 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 210 L C 2.529 179.405 176.870 0.009 0.000 1.073 210 L CA 0.774 55.582 54.840 -0.054 0.000 0.745 210 L CB -0.499 41.507 42.059 -0.088 0.000 0.894 210 L HN 0.222 nan 8.230 nan 0.000 0.432 211 L N 0.216 121.433 121.223 -0.010 0.000 2.046 211 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 211 L C 2.573 179.496 176.870 0.090 0.000 1.077 211 L CA 1.706 56.571 54.840 0.041 0.000 0.747 211 L CB -0.945 41.112 42.059 -0.003 0.000 0.896 211 L HN 0.240 nan 8.230 nan 0.000 0.432 212 K N -0.716 119.705 120.400 0.034 0.000 2.026 212 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 212 K C 2.010 178.627 176.600 0.029 0.000 1.048 212 K CA 1.423 57.724 56.287 0.024 0.000 0.929 212 K CB -0.060 32.438 32.500 -0.003 0.000 0.713 212 K HN 0.259 nan 8.250 nan 0.000 0.439 213 A N 0.685 123.524 122.820 0.031 0.000 1.933 213 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 213 A C 1.976 179.588 177.584 0.045 0.000 1.175 213 A CA 1.247 53.299 52.037 0.025 0.000 0.628 213 A CB -0.765 18.244 19.000 0.015 0.000 0.814 213 A HN 0.532 nan 8.150 nan 0.000 0.444 214 F N 1.047 120.974 119.950 -0.039 0.000 2.075 214 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 214 F C 2.499 178.277 175.800 -0.037 0.000 1.113 214 F CA 1.405 59.381 58.000 -0.040 0.000 1.218 214 F CB -0.550 38.421 39.000 -0.049 0.000 0.984 214 F HN 0.233 nan 8.300 nan 0.000 0.472 215 A N -0.033 122.747 122.820 -0.067 0.000 1.898 215 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 215 A C 2.037 179.535 177.584 -0.143 0.000 1.181 215 A CA 1.711 53.661 52.037 -0.145 0.000 0.620 215 A CB -0.757 18.257 19.000 0.023 0.000 0.819 215 A HN 0.590 nan 8.150 nan 0.000 0.442 216 E N -0.422 119.732 120.200 -0.078 0.000 2.442 216 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 216 E C -0.240 176.335 176.600 -0.042 0.000 1.030 216 E CA 0.194 56.566 56.400 -0.048 0.000 0.869 216 E CB 0.005 29.693 29.700 -0.020 0.000 0.857 216 E HN 0.367 nan 8.360 nan 0.000 0.505 217 T N 1.301 115.810 114.554 -0.075 0.000 2.761 217 T HA 0.043 4.393 4.350 -0.000 0.000 0.296 217 T C -0.396 174.272 174.700 -0.053 0.000 0.934 217 T CA -0.210 61.864 62.100 -0.042 0.000 1.091 217 T CB 0.312 69.152 68.868 -0.046 0.000 0.896 217 T HN 0.118 nan 8.240 nan 0.000 0.515 218 H N 2.839 121.873 119.070 -0.060 0.000 3.086 218 H HA 0.286 4.842 4.556 -0.000 0.000 0.265 218 H C 0.407 175.711 175.328 -0.040 0.000 1.092 218 H CA 0.109 56.127 56.048 -0.051 0.000 1.487 218 H CB 0.140 29.891 29.762 -0.019 0.000 1.514 218 H HN 0.476 nan 8.280 nan 0.000 0.497 219 S N 4.876 120.337 115.700 -0.398 0.000 2.474 219 S HA 0.146 4.616 4.470 -0.000 0.000 0.276 219 S C 1.036 175.486 174.600 -0.250 0.000 1.227 219 S CA -0.677 57.366 58.200 -0.262 0.000 1.050 219 S CB 0.117 63.184 63.200 -0.222 0.000 0.939 219 S HN 0.797 nan 8.310 nan 0.000 0.490 220 L N 3.814 124.977 121.223 -0.099 0.000 2.664 220 L HA 0.507 4.847 4.340 -0.000 0.000 0.233 220 L C 0.599 177.490 176.870 0.036 0.000 1.113 220 L CA -0.064 54.744 54.840 -0.053 0.000 0.896 220 L CB 0.098 42.146 42.059 -0.019 0.000 1.163 220 L HN 0.725 nan 8.230 nan 0.000 0.497 221 A N -0.689 122.151 122.820 0.033 0.000 2.590 221 A HA 0.294 4.614 4.320 -0.000 0.000 0.294 221 A C -0.047 177.533 177.584 -0.007 0.000 1.046 221 A CA -0.588 51.489 52.037 0.068 0.000 0.684 221 A CB 0.685 19.758 19.000 0.122 0.000 1.279 221 A HN -0.040 nan 8.150 nan 0.000 0.415 222 L N 0.256 121.446 121.223 -0.056 0.000 2.141 222 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 222 L C 2.395 179.272 176.870 0.012 0.000 1.094 222 L CA 1.893 56.714 54.840 -0.032 0.000 0.763 222 L CB -0.137 41.881 42.059 -0.068 0.000 0.908 222 L HN 1.038 nan 8.230 nan 0.000 0.437 223 Q N -0.622 119.187 119.800 0.014 0.000 2.096 223 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 223 Q C 2.071 178.116 176.000 0.075 0.000 0.982 223 Q CA 1.834 57.661 55.803 0.041 0.000 0.850 223 Q CB -0.217 28.540 28.738 0.032 0.000 0.901 223 Q HN 0.496 nan 8.270 nan 0.000 0.422 224 Q N -0.443 119.394 119.800 0.061 0.000 2.046 224 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 224 Q C 1.716 177.783 176.000 0.110 0.000 0.975 224 Q CA 1.705 57.559 55.803 0.084 0.000 0.836 224 Q CB 0.034 28.800 28.738 0.048 0.000 0.896 224 Q HN 0.388 nan 8.270 nan 0.000 0.428 225 T N 1.353 115.944 114.554 0.063 0.000 2.684 225 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 225 T C 1.704 176.462 174.700 0.097 0.000 1.036 225 T CA 1.671 63.806 62.100 0.059 0.000 1.148 225 T CB -0.243 68.651 68.868 0.043 0.000 0.863 225 T HN 0.376 nan 8.240 nan 0.000 0.436 226 M N -0.202 119.459 119.600 0.102 0.000 2.117 226 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 226 M C 2.126 178.484 176.300 0.097 0.000 1.065 226 M CA 1.645 56.999 55.300 0.090 0.000 1.114 226 M CB -0.265 32.380 32.600 0.076 0.000 1.361 226 M HN 0.305 nan 8.290 nan 0.000 0.408 227 Y N 1.328 121.636 120.300 0.014 0.000 2.181 227 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 227 Y C 2.175 178.082 175.900 0.011 0.000 1.146 227 Y CA 1.911 60.018 58.100 0.011 0.000 1.164 227 Y CB -0.155 38.311 38.460 0.011 0.000 0.982 227 Y HN 0.294 nan 8.280 nan 0.000 0.515 228 E N -0.159 120.070 120.200 0.049 0.000 2.106 228 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 228 E C 2.238 178.796 176.600 -0.069 0.000 0.984 228 E CA 1.516 57.901 56.400 -0.025 0.000 0.806 228 E CB -0.414 29.310 29.700 0.040 0.000 0.750 228 E HN 0.601 nan 8.360 nan 0.000 0.458 229 M N -0.189 119.394 119.600 -0.029 0.000 2.086 229 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 229 M C 2.348 178.597 176.300 -0.084 0.000 1.067 229 M CA 1.813 57.095 55.300 -0.031 0.000 1.116 229 M CB -0.524 32.085 32.600 0.015 0.000 1.348 229 M HN 0.130 nan 8.290 nan 0.000 0.407 230 G N -0.241 108.493 108.800 -0.111 0.000 2.402 230 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 230 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 230 G C 1.599 176.386 174.900 -0.188 0.000 1.162 230 G CA 0.714 45.732 45.100 -0.136 0.000 0.777 230 G HN 0.360 nan 8.290 nan 0.000 0.539 231 R N 0.463 120.782 120.500 -0.302 0.000 2.091 231 R HA -0.029 4.310 4.340 -0.000 0.000 0.238 231 R C 2.897 179.107 176.300 -0.150 0.000 1.136 231 R CA 1.464 57.394 56.100 -0.283 0.000 0.959 231 R CB -0.379 29.694 30.300 -0.378 0.000 0.856 231 R HN 0.294 nan 8.270 nan 0.000 0.437 232 A N 0.105 122.852 122.820 -0.122 0.000 1.940 232 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 232 A C 2.239 179.780 177.584 -0.071 0.000 1.176 232 A CA 1.725 53.712 52.037 -0.084 0.000 0.631 232 A CB -0.507 18.452 19.000 -0.069 0.000 0.814 232 A HN 0.237 nan 8.150 nan 0.000 0.446 233 V N 0.501 120.366 119.914 -0.080 0.000 2.307 233 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 233 V C 2.441 178.537 176.094 0.003 0.000 1.045 233 V CA 1.688 63.956 62.300 -0.054 0.000 1.024 233 V CB -0.644 31.083 31.823 -0.161 0.000 0.651 233 V HN 0.509 nan 8.190 nan 0.000 0.449 234 I N 0.257 120.809 120.570 -0.031 0.000 2.226 234 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 234 I C 2.504 178.619 176.117 -0.004 0.000 1.100 234 I CA 1.625 62.924 61.300 -0.001 0.000 1.374 234 I CB -1.333 36.656 38.000 -0.018 0.000 1.057 234 I HN 0.462 nan 8.210 nan 0.000 0.413 235 E N 0.147 120.325 120.200 -0.037 0.000 2.204 235 E HA -0.150 4.199 4.350 -0.000 0.000 0.195 235 E C 1.984 178.541 176.600 -0.070 0.000 0.990 235 E CA 1.561 57.934 56.400 -0.044 0.000 0.821 235 E CB -0.013 29.656 29.700 -0.052 0.000 0.750 235 E HN 0.478 nan 8.360 nan 0.000 0.477 236 T N -0.730 113.762 114.554 -0.104 0.000 2.976 236 T HA -0.009 4.341 4.350 -0.000 0.000 0.257 236 T C 0.049 174.512 174.700 -0.396 0.000 1.051 236 T CA 0.653 62.601 62.100 -0.254 0.000 1.141 236 T CB 0.021 68.690 68.868 -0.332 0.000 0.881 236 T HN 0.135 nan 8.240 nan 0.000 0.461 237 H N 0.655 119.704 119.070 -0.034 0.000 2.638 237 H HA 0.305 4.861 4.556 -0.000 0.000 0.303 237 H C -2.000 173.344 175.328 0.028 0.000 1.034 237 H CA -2.019 54.027 56.048 -0.002 0.000 1.225 237 H CB 1.533 31.297 29.762 0.003 0.000 1.394 237 H HN -0.022 nan 8.280 nan 0.000 0.477 238 P HA -0.199 nan 4.420 nan 0.000 0.219 238 P C 1.276 178.651 177.300 0.124 0.000 1.146 238 P CA 1.033 64.184 63.100 0.085 0.000 0.808 238 P CB 0.438 32.166 31.700 0.048 0.000 0.779 239 E N -0.418 119.883 120.200 0.168 0.000 2.511 239 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 239 E C 0.414 177.202 176.600 0.313 0.000 1.066 239 E CA 0.436 56.958 56.400 0.203 0.000 0.871 239 E CB -0.419 29.378 29.700 0.161 0.000 0.863 239 E HN 0.313 nan 8.360 nan 0.000 0.520 240 I N 2.014 122.744 120.570 0.266 0.000 2.339 240 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 240 I C 0.281 176.493 176.117 0.159 0.000 0.994 240 I CA -0.528 60.908 61.300 0.227 0.000 1.191 240 I CB 1.532 39.627 38.000 0.158 0.000 1.343 240 I HN -0.261 nan 8.210 nan 0.000 0.458 241 D N 4.170 124.663 120.400 0.155 0.000 2.301 241 D HA 0.028 4.668 4.640 -0.000 0.000 0.206 241 D C 0.115 176.497 176.300 0.137 0.000 0.979 241 D CA 0.902 54.983 54.000 0.135 0.000 0.874 241 D CB 0.537 41.419 40.800 0.135 0.000 0.968 241 D HN 0.721 nan 8.370 nan 0.000 0.510 242 E N -0.662 119.641 120.200 0.171 0.000 2.401 242 E HA 0.455 4.805 4.350 -0.000 0.000 0.280 242 E C -1.297 175.431 176.600 0.214 0.000 1.039 242 E CA -0.842 55.659 56.400 0.168 0.000 0.814 242 E CB 1.799 31.613 29.700 0.191 0.000 1.275 242 E HN -0.057 nan 8.360 nan 0.000 0.448 243 I N 0.720 121.371 120.570 0.135 0.000 2.569 243 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 243 I C -1.666 174.470 176.117 0.032 0.000 1.088 243 I CA -0.741 60.659 61.300 0.167 0.000 1.047 243 I CB 1.599 39.681 38.000 0.137 0.000 1.237 243 I HN 0.507 nan 8.210 nan 0.000 0.421 244 K N 8.128 128.522 120.400 -0.009 0.000 2.244 244 K HA 0.667 4.987 4.320 -0.000 0.000 0.260 244 K C -1.247 175.336 176.600 -0.028 0.000 0.951 244 K CA -0.700 55.501 56.287 -0.144 0.000 0.826 244 K CB 2.347 34.582 32.500 -0.442 0.000 1.108 244 K HN 0.570 nan 8.250 nan 0.000 0.433 245 M N 0.912 120.494 119.600 -0.030 0.000 2.530 245 M HA 0.261 4.741 4.480 -0.000 0.000 0.307 245 M C -0.783 175.510 176.300 -0.012 0.000 1.161 245 M CA -0.710 54.592 55.300 0.003 0.000 0.903 245 M CB 2.515 35.125 32.600 0.017 0.000 1.711 245 M HN 0.430 nan 8.290 nan 0.000 0.451 246 S N 3.484 119.182 115.700 -0.003 0.000 2.774 246 S HA 0.671 5.141 4.470 -0.000 0.000 0.297 246 S C -1.465 173.130 174.600 -0.008 0.000 1.143 246 S CA -0.656 57.542 58.200 -0.004 0.000 1.090 246 S CB 0.396 63.597 63.200 0.002 0.000 1.019 246 S HN 0.645 nan 8.310 nan 0.000 0.482 247 L N 7.048 128.265 121.223 -0.009 0.000 2.319 247 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 247 L C -2.264 174.593 176.870 -0.021 0.000 1.005 247 L CA -2.079 52.745 54.840 -0.028 0.000 0.828 247 L CB 2.132 44.176 42.059 -0.024 0.000 1.227 247 L HN 0.439 nan 8.230 nan 0.000 0.415 248 P HA 0.105 nan 4.420 nan 0.000 0.282 248 P C -1.082 176.165 177.300 -0.088 0.000 1.249 248 P CA -0.573 62.522 63.100 -0.009 0.000 0.806 248 P CB 1.382 32.993 31.700 -0.149 0.000 0.984 249 N N 2.602 121.235 118.700 -0.111 0.000 2.589 249 N HA 0.081 4.821 4.740 -0.000 0.000 0.232 249 N C -0.464 174.787 175.510 -0.430 0.000 1.015 249 N CA -0.166 52.744 53.050 -0.232 0.000 0.931 249 N CB 0.083 38.429 38.487 -0.234 0.000 1.150 249 N HN 0.191 nan 8.380 nan 0.000 0.512 250 K N 3.136 123.365 120.400 -0.285 0.000 2.228 250 K HA 0.066 4.386 4.320 -0.000 0.000 0.284 250 K C -0.356 176.126 176.600 -0.195 0.000 1.088 250 K CA -0.304 55.827 56.287 -0.260 0.000 0.941 250 K CB 0.063 32.480 32.500 -0.139 0.000 1.158 250 K HN 0.525 nan 8.250 nan 0.000 0.438 251 H N 1.835 120.797 119.070 -0.180 0.000 3.070 251 H HA -0.026 4.530 4.556 -0.000 0.000 0.313 251 H C -0.419 174.554 175.328 -0.591 0.000 0.997 251 H CA 0.203 55.979 56.048 -0.452 0.000 1.438 251 H CB 0.192 29.509 29.762 -0.741 0.000 1.455 251 H HN 0.386 nan 8.280 nan 0.000 0.575 252 H N 3.450 122.272 119.070 -0.414 0.000 2.725 252 H HA 0.170 4.726 4.556 -0.000 0.000 0.283 252 H C -0.820 174.474 175.328 -0.055 0.000 1.110 252 H CA -0.631 55.278 56.048 -0.232 0.000 1.289 252 H CB -0.158 29.439 29.762 -0.277 0.000 1.400 252 H HN 0.454 nan 8.280 nan 0.000 0.493 253 F N 2.372 122.500 119.950 0.297 0.000 2.438 253 F HA 0.085 4.612 4.527 -0.000 0.000 0.356 253 F C 0.518 176.540 175.800 0.370 0.000 1.099 253 F CA -0.819 57.378 58.000 0.327 0.000 1.185 253 F CB 0.469 39.632 39.000 0.270 0.000 1.115 253 F HN 0.354 nan 8.300 nan 0.000 0.526 254 L N 5.427 126.910 121.223 0.434 0.000 2.456 254 L HA 0.226 4.566 4.340 -0.000 0.000 0.277 254 L C -0.333 176.583 176.870 0.077 0.000 1.124 254 L CA 0.099 54.950 54.840 0.020 0.000 0.880 254 L CB -0.085 41.980 42.059 0.010 0.000 1.192 254 L HN 0.348 nan 8.230 nan 0.000 0.463 255 V N 4.422 124.353 119.914 0.027 0.000 2.655 255 V HA 0.011 4.131 4.120 -0.000 0.000 0.300 255 V C 0.304 176.421 176.094 0.038 0.000 1.044 255 V CA -0.340 62.010 62.300 0.083 0.000 1.095 255 V CB 0.884 32.770 31.823 0.104 0.000 0.952 255 V HN 0.764 nan 8.190 nan 0.000 0.485 256 D N 4.197 124.617 120.400 0.034 0.000 2.336 256 D HA 0.230 4.870 4.640 -0.000 0.000 0.249 256 D C 0.529 176.798 176.300 -0.052 0.000 1.213 256 D CA 0.064 54.051 54.000 -0.023 0.000 0.870 256 D CB 0.758 41.524 40.800 -0.056 0.000 1.076 256 D HN 0.454 nan 8.370 nan 0.000 0.483 257 L N 3.022 124.227 121.223 -0.029 0.000 2.640 257 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 257 L C 1.944 178.723 176.870 -0.152 0.000 1.123 257 L CA -0.265 54.590 54.840 0.024 0.000 0.900 257 L CB 0.075 42.239 42.059 0.174 0.000 1.146 257 L HN 0.347 nan 8.230 nan 0.000 0.484 258 Q N 0.583 120.275 119.800 -0.180 0.000 2.181 258 Q HA -0.142 4.198 4.340 -0.000 0.000 0.205 258 Q C -0.391 175.445 176.000 -0.273 0.000 0.980 258 Q CA 1.471 57.178 55.803 -0.161 0.000 0.862 258 Q CB -1.325 27.344 28.738 -0.116 0.000 0.905 258 Q HN 0.408 nan 8.270 nan 0.000 0.429 259 P HA -0.112 nan 4.420 nan 0.000 0.225 259 P C 0.328 177.312 177.300 -0.526 0.000 1.148 259 P CA 1.051 63.788 63.100 -0.605 0.000 0.779 259 P CB -0.199 30.979 31.700 -0.870 0.000 0.780 260 F N -2.871 117.074 119.950 -0.008 0.000 2.653 260 F HA 0.432 4.959 4.527 -0.000 0.000 0.304 260 F C 1.506 177.303 175.800 -0.005 0.000 1.092 260 F CA -0.126 57.870 58.000 -0.006 0.000 1.279 260 F CB -0.155 38.841 39.000 -0.007 0.000 1.044 260 F HN -0.125 nan 8.300 nan 0.000 0.564 261 G N 1.190 110.022 108.800 0.052 0.000 2.147 261 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 261 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 261 G C -0.253 174.676 174.900 0.048 0.000 1.005 261 G CA -0.203 44.921 45.100 0.040 0.000 0.713 261 G HN 0.446 nan 8.290 nan 0.000 0.515 262 Q N 0.043 119.877 119.800 0.056 0.000 2.451 262 Q HA 0.564 4.903 4.340 -0.000 0.000 0.281 262 Q C -0.713 175.304 176.000 0.028 0.000 1.099 262 Q CA -0.890 54.946 55.803 0.054 0.000 0.806 262 Q CB 1.974 30.765 28.738 0.088 0.000 1.419 262 Q HN 0.389 nan 8.270 nan 0.000 0.427 263 D N 0.197 120.610 120.400 0.021 0.000 2.437 263 D HA 0.226 4.866 4.640 -0.000 0.000 0.259 263 D C -0.582 175.723 176.300 0.009 0.000 1.118 263 D CA -0.597 53.409 54.000 0.009 0.000 1.017 263 D CB 0.798 41.604 40.800 0.009 0.000 1.120 263 D HN 0.392 nan 8.370 nan 0.000 0.541 264 N N 0.095 118.791 118.700 -0.007 0.000 2.675 264 N HA 0.223 4.963 4.740 -0.000 0.000 0.254 264 N C -2.674 172.815 175.510 -0.034 0.000 1.224 264 N CA -1.553 51.478 53.050 -0.031 0.000 0.777 264 N CB 1.302 39.752 38.487 -0.062 0.000 1.256 264 N HN 0.159 nan 8.380 nan 0.000 0.531 265 P HA 0.182 nan 4.420 nan 0.000 0.231 265 P C -0.809 176.511 177.300 0.033 0.000 1.756 265 P CA 0.004 63.115 63.100 0.018 0.000 0.990 265 P CB -0.521 31.197 31.700 0.029 0.000 1.973 266 N N 1.106 119.807 118.700 0.003 0.000 2.740 266 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 266 N C 0.468 176.054 175.510 0.128 0.000 1.062 266 N CA 0.949 54.047 53.050 0.079 0.000 0.704 266 N CB -1.245 37.369 38.487 0.213 0.000 0.968 266 N HN 0.558 nan 8.380 nan 0.000 0.547 267 E N -0.990 119.161 120.200 -0.081 0.000 2.354 267 E HA 0.130 4.479 4.350 -0.000 0.000 0.203 267 E C 0.146 176.750 176.600 0.007 0.000 0.841 267 E CA 0.256 56.696 56.400 0.067 0.000 1.046 267 E CB 0.688 30.419 29.700 0.052 0.000 1.040 267 E HN 0.053 nan 8.360 nan 0.000 0.504 268 V N 2.769 122.529 119.914 -0.256 0.000 2.350 268 V HA 0.321 4.441 4.120 -0.000 0.000 0.276 268 V C -0.859 175.038 176.094 -0.329 0.000 1.028 268 V CA -0.293 61.930 62.300 -0.128 0.000 0.860 268 V CB 0.212 32.014 31.823 -0.036 0.000 0.990 268 V HN 0.035 nan 8.190 nan 0.000 0.453 269 F N 3.379 123.429 119.950 0.167 0.000 2.577 269 F HA 0.520 5.047 4.527 -0.000 0.000 0.318 269 F C -0.411 175.535 175.800 0.243 0.000 1.065 269 F CA -1.061 57.065 58.000 0.210 0.000 0.929 269 F CB 1.758 40.885 39.000 0.212 0.000 1.237 269 F HN 0.496 nan 8.300 nan 0.000 0.468 270 Y N 1.582 122.081 120.300 0.332 0.000 2.331 270 Y HA 0.728 5.278 4.550 -0.000 0.000 0.338 270 Y C -0.752 175.228 175.900 0.133 0.000 0.976 270 Y CA -1.107 57.124 58.100 0.219 0.000 1.137 270 Y CB 0.996 39.599 38.460 0.238 0.000 1.172 270 Y HN 0.721 nan 8.280 nan 0.000 0.478 271 A N 5.947 128.571 122.820 -0.328 0.000 2.391 271 A HA 0.685 5.005 4.320 -0.000 0.000 0.316 271 A C -0.070 177.062 177.584 -0.754 0.000 1.381 271 A CA -0.204 51.403 52.037 -0.717 0.000 0.998 271 A CB -0.625 18.002 19.000 -0.623 0.000 1.147 271 A HN 0.980 nan 8.150 nan 0.000 0.545 272 A N 2.441 124.760 122.820 -0.835 0.000 2.388 272 A HA 0.452 4.772 4.320 -0.000 0.000 0.257 272 A C 0.548 178.033 177.584 -0.165 0.000 1.095 272 A CA -0.316 51.427 52.037 -0.490 0.000 0.791 272 A CB 0.212 19.166 19.000 -0.077 0.000 1.029 272 A HN 0.754 nan 8.150 nan 0.000 0.489 273 D N 0.664 121.052 120.400 -0.020 0.000 2.106 273 D HA 0.058 4.698 4.640 -0.000 0.000 0.203 273 D C 0.547 176.914 176.300 0.112 0.000 0.977 273 D CA 1.341 55.349 54.000 0.014 0.000 0.844 273 D CB 0.106 40.935 40.800 0.049 0.000 1.002 273 D HN 0.615 nan 8.370 nan 0.000 0.461 274 R N 0.216 120.821 120.500 0.175 0.000 2.771 274 R HA 0.458 4.798 4.340 -0.000 0.000 0.274 274 R C -2.191 174.232 176.300 0.205 0.000 0.987 274 R CA -1.287 54.960 56.100 0.245 0.000 0.908 274 R CB 2.159 32.578 30.300 0.198 0.000 1.213 274 R HN 0.056 nan 8.270 nan 0.000 0.468 275 P HA 0.282 nan 4.420 nan 0.000 0.282 275 P C -1.485 175.966 177.300 0.251 0.000 1.287 275 P CA -0.285 62.886 63.100 0.117 0.000 0.792 275 P CB 0.520 32.236 31.700 0.026 0.000 1.163 276 Y N -4.147 116.190 120.300 0.061 0.000 2.544 276 Y HA 0.633 5.183 4.550 -0.000 0.000 0.342 276 Y C 0.025 175.889 175.900 -0.060 0.000 1.062 276 Y CA -1.494 56.554 58.100 -0.087 0.000 1.023 276 Y CB 0.435 38.783 38.460 -0.187 0.000 1.308 276 Y HN 0.550 nan 8.280 nan 0.000 0.457 277 G N 1.509 110.297 108.800 -0.020 0.000 2.544 277 G HA2 0.420 4.380 3.960 -0.000 0.000 0.242 277 G HA3 0.420 4.380 3.960 -0.000 0.000 0.242 277 G C -1.659 173.259 174.900 0.030 0.000 1.247 277 G CA -0.410 44.686 45.100 -0.007 0.000 0.840 277 G HN 0.804 nan 8.290 nan 0.000 0.578 278 L N 1.821 123.043 121.223 -0.003 0.000 2.504 278 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 278 L C -1.306 175.564 176.870 0.000 0.000 0.975 278 L CA -0.701 54.161 54.840 0.038 0.000 0.864 278 L CB 1.622 43.701 42.059 0.034 0.000 1.212 278 L HN 0.317 nan 8.230 nan 0.000 0.416 279 I N 4.244 124.813 120.570 -0.002 0.000 2.354 279 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 279 I C -0.275 175.840 176.117 -0.002 0.000 0.989 279 I CA -0.110 61.185 61.300 -0.008 0.000 1.188 279 I CB 1.700 39.691 38.000 -0.016 0.000 1.342 279 I HN 0.569 nan 8.210 nan 0.000 0.457 280 E N 5.097 125.294 120.200 -0.005 0.000 2.293 280 E HA 0.907 5.257 4.350 -0.000 0.000 0.270 280 E C -1.255 175.336 176.600 -0.015 0.000 0.879 280 E CA -1.168 55.224 56.400 -0.013 0.000 0.756 280 E CB 2.684 32.371 29.700 -0.022 0.000 1.208 280 E HN 0.604 nan 8.360 nan 0.000 0.428 281 A N 1.380 124.186 122.820 -0.022 0.000 2.608 281 A HA 0.666 4.986 4.320 -0.000 0.000 0.292 281 A C -1.143 176.411 177.584 -0.050 0.000 1.066 281 A CA -0.724 51.302 52.037 -0.018 0.000 0.676 281 A CB 2.055 21.074 19.000 0.032 0.000 1.277 281 A HN 0.394 nan 8.150 nan 0.000 0.413 282 T N 2.242 116.762 114.554 -0.057 0.000 2.786 282 T HA 0.556 4.905 4.350 -0.000 0.000 0.283 282 T C -0.498 174.193 174.700 -0.015 0.000 0.992 282 T CA -0.223 61.822 62.100 -0.092 0.000 0.954 282 T CB 0.503 69.276 68.868 -0.158 0.000 0.934 282 T HN 0.416 nan 8.240 nan 0.000 0.440 283 I N 3.749 124.314 120.570 -0.009 0.000 2.354 283 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 283 I C 0.264 176.391 176.117 0.016 0.000 0.989 283 I CA -0.640 60.665 61.300 0.009 0.000 1.188 283 I CB 1.445 39.409 38.000 -0.060 0.000 1.342 283 I HN 0.608 nan 8.210 nan 0.000 0.457 284 Q N 4.028 123.851 119.800 0.038 0.000 2.399 284 Q HA 0.504 4.844 4.340 -0.000 0.000 0.276 284 Q C -0.366 175.666 176.000 0.053 0.000 1.098 284 Q CA -0.998 54.838 55.803 0.055 0.000 0.827 284 Q CB 3.092 31.869 28.738 0.066 0.000 1.386 284 Q HN 0.428 nan 8.270 nan 0.000 0.443 285 R N 1.611 122.149 120.500 0.063 0.000 2.347 285 R HA 0.046 4.386 4.340 -0.000 0.000 0.304 285 R C -0.343 175.993 176.300 0.060 0.000 1.072 285 R CA -0.054 56.080 56.100 0.057 0.000 0.980 285 R CB 0.638 30.977 30.300 0.066 0.000 0.986 285 R HN 0.620 nan 8.270 nan 0.000 0.448 286 E N 2.827 123.059 120.200 0.053 0.000 2.558 286 E HA -0.065 4.285 4.350 -0.000 0.000 0.255 286 E C 0.497 177.128 176.600 0.053 0.000 0.968 286 E CA 1.371 57.802 56.400 0.053 0.000 0.939 286 E CB 0.246 29.974 29.700 0.047 0.000 0.921 286 E HN 0.912 nan 8.360 nan 0.000 0.477 287 G N 3.129 111.962 108.800 0.054 0.000 2.217 287 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 287 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 287 G C 0.278 175.217 174.900 0.065 0.000 0.990 287 G CA 0.314 45.447 45.100 0.054 0.000 0.627 287 G HN 0.855 nan 8.290 nan 0.000 0.522 288 S N -0.044 115.701 115.700 0.076 0.000 2.608 288 S HA 0.561 5.031 4.470 -0.000 0.000 0.261 288 S C 0.554 175.218 174.600 0.106 0.000 1.314 288 S CA 0.245 58.502 58.200 0.094 0.000 0.992 288 S CB 1.303 64.567 63.200 0.106 0.000 0.935 288 S HN 0.790 nan 8.310 nan 0.000 0.564 289 R N 0.112 120.691 120.500 0.132 0.000 2.583 289 R HA 0.217 4.557 4.340 -0.000 0.000 0.274 289 R C 1.274 177.665 176.300 0.152 0.000 0.998 289 R CA 0.541 56.728 56.100 0.146 0.000 1.081 289 R CB -0.062 30.358 30.300 0.201 0.000 0.940 289 R HN 0.839 nan 8.270 nan 0.000 0.413 290 A N 3.372 126.264 122.820 0.120 0.000 1.872 290 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 290 A C 0.933 178.594 177.584 0.129 0.000 1.187 290 A CA 1.867 53.966 52.037 0.103 0.000 0.614 290 A CB -0.293 18.749 19.000 0.071 0.000 0.826 290 A HN 0.888 nan 8.150 nan 0.000 0.442 291 D N -1.306 119.186 120.400 0.153 0.000 2.517 291 D HA 0.458 5.098 4.640 -0.000 0.000 0.263 291 D C -0.493 175.952 176.300 0.240 0.000 1.233 291 D CA -0.472 53.647 54.000 0.197 0.000 0.849 291 D CB -0.492 40.378 40.800 0.117 0.000 1.261 291 D HN 0.549 nan 8.370 nan 0.000 0.516 292 H N 1.036 120.273 119.070 0.278 0.000 2.928 292 H HA 0.265 4.821 4.556 -0.000 0.000 0.338 292 H C -1.495 173.903 175.328 0.116 0.000 1.047 292 H CA -0.496 55.645 56.048 0.153 0.000 1.435 292 H CB 1.736 31.539 29.762 0.068 0.000 1.428 292 H HN 0.167 nan 8.280 nan 0.000 0.590 293 P HA -0.168 nan 4.420 nan 0.000 0.219 293 P C 1.536 178.873 177.300 0.062 0.000 1.146 293 P CA 1.057 64.139 63.100 -0.030 0.000 0.808 293 P CB 0.086 31.702 31.700 -0.140 0.000 0.779 294 I N -2.163 118.501 120.570 0.156 0.000 2.567 294 I HA -0.181 3.989 4.170 -0.000 0.000 0.257 294 I C 1.314 177.332 176.117 -0.165 0.000 1.184 294 I CA 1.238 62.490 61.300 -0.080 0.000 1.451 294 I CB -0.146 37.680 38.000 -0.290 0.000 1.089 294 I HN -0.001 nan 8.210 nan 0.000 0.441 295 W N -0.041 121.310 121.300 0.085 0.000 2.584 295 W HA -0.057 4.603 4.660 -0.000 0.000 0.264 295 W C 2.646 179.175 176.519 0.017 0.000 1.264 295 W CA 0.335 57.702 57.345 0.036 0.000 1.306 295 W CB -0.226 29.261 29.460 0.044 0.000 1.110 295 W HN -0.003 nan 8.180 nan 0.000 0.606 296 S N 0.214 116.039 115.700 0.208 0.000 2.368 296 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 296 S C 1.151 175.796 174.600 0.075 0.000 1.030 296 S CA 1.376 59.647 58.200 0.118 0.000 0.999 296 S CB -1.318 61.925 63.200 0.070 0.000 0.844 296 S HN 0.564 nan 8.310 nan 0.000 0.459 297 N N 0.000 118.726 118.700 0.044 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.052 53.050 0.004 0.000 0.885 297 N CB 0.000 38.501 38.487 0.024 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667