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 1vay_1_H 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 0.000 174.699 174.700 -0.002 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 12 K N 2.252 122.651 120.400 -0.002 0.000 2.263 12 K HA 0.755 5.075 4.320 -0.000 0.000 0.282 12 K C -0.121 176.477 176.600 -0.003 0.000 1.089 12 K CA -0.364 55.922 56.287 -0.002 0.000 0.907 12 K CB 0.374 32.873 32.500 -0.002 0.000 1.148 12 K HN 0.687 nan 8.250 nan 0.000 0.470 13 V N 1.918 121.830 119.914 -0.003 0.000 2.617 13 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 13 V C -0.037 176.054 176.094 -0.006 0.000 1.048 13 V CA -0.732 61.565 62.300 -0.004 0.000 0.964 13 V CB 1.728 33.550 31.823 -0.003 0.000 1.004 13 V HN 0.618 nan 8.190 nan 0.000 0.466 14 V N 3.800 123.708 119.914 -0.010 0.000 2.971 14 V HA 0.408 4.528 4.120 -0.000 0.000 0.309 14 V C -0.777 175.302 176.094 -0.025 0.000 1.130 14 V CA -0.765 61.526 62.300 -0.015 0.000 0.964 14 V CB 2.117 33.931 31.823 -0.014 0.000 1.029 14 V HN 0.698 nan 8.190 nan 0.000 0.427 15 L N 3.336 124.536 121.223 -0.038 0.000 2.313 15 L HA 0.753 5.093 4.340 -0.000 0.000 0.282 15 L C 0.687 177.515 176.870 -0.070 0.000 1.092 15 L CA 1.012 55.808 54.840 -0.073 0.000 0.831 15 L CB 0.662 42.651 42.059 -0.118 0.000 1.159 15 L HN 0.796 nan 8.230 nan 0.000 0.442 16 G N 3.727 112.487 108.800 -0.066 0.000 2.882 16 G HA2 0.238 4.198 3.960 -0.000 0.000 0.164 16 G HA3 0.238 4.198 3.960 -0.000 0.000 0.164 16 G C -0.601 174.267 174.900 -0.053 0.000 1.429 16 G CA -0.627 44.445 45.100 -0.047 0.000 1.059 16 G HN 0.666 nan 8.290 nan 0.000 0.581 17 Q N 0.292 120.073 119.800 -0.032 0.000 2.386 17 Q HA 0.317 4.657 4.340 -0.000 0.000 0.282 17 Q C -0.496 175.489 176.000 -0.025 0.000 1.050 17 Q CA 0.686 56.477 55.803 -0.020 0.000 0.918 17 Q CB 0.453 29.184 28.738 -0.012 0.000 1.266 17 Q HN 0.678 nan 8.270 nan 0.000 0.423 18 N N -0.210 118.493 118.700 0.005 0.000 2.745 18 N HA 0.349 5.089 4.740 -0.000 0.000 0.256 18 N C -1.940 173.625 175.510 0.092 0.000 1.268 18 N CA -0.940 52.127 53.050 0.029 0.000 0.887 18 N CB 1.362 39.819 38.487 -0.050 0.000 1.575 18 N HN 0.605 nan 8.380 nan 0.000 0.496 19 Q N -0.881 118.966 119.800 0.079 0.000 2.578 19 Q HA 0.563 4.903 4.340 -0.000 0.000 0.284 19 Q C -1.893 174.131 176.000 0.039 0.000 0.960 19 Q CA -1.111 54.713 55.803 0.034 0.000 0.809 19 Q CB 1.917 30.609 28.738 -0.077 0.000 1.462 19 Q HN 0.843 nan 8.270 nan 0.000 0.392 20 Y N -1.522 118.611 120.300 -0.277 0.000 2.677 20 Y HA 0.882 5.432 4.550 -0.000 0.000 0.334 20 Y C -0.732 174.981 175.900 -0.312 0.000 1.196 20 Y CA -0.020 57.914 58.100 -0.277 0.000 1.059 20 Y CB 1.302 39.575 38.460 -0.313 0.000 1.315 20 Y HN 1.149 nan 8.280 nan 0.000 0.455 21 G N 1.487 109.975 108.800 -0.520 0.000 2.323 21 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 21 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 21 G C -2.197 172.539 174.900 -0.273 0.000 1.278 21 G CA -1.207 43.548 45.100 -0.575 0.000 0.860 21 G HN 0.617 nan 8.290 nan 0.000 0.504 22 K N 0.443 120.696 120.400 -0.245 0.000 2.234 22 K HA 0.769 5.089 4.320 -0.000 0.000 0.277 22 K C 0.119 176.641 176.600 -0.131 0.000 1.038 22 K CA 0.269 56.474 56.287 -0.137 0.000 0.888 22 K CB 0.989 33.431 32.500 -0.096 0.000 1.091 22 K HN 1.018 nan 8.250 nan 0.000 0.467 23 A N 3.813 126.577 122.820 -0.093 0.000 2.312 23 A HA 0.425 4.745 4.320 -0.000 0.000 0.326 23 A C -0.818 176.741 177.584 -0.041 0.000 1.172 23 A CA -0.426 51.564 52.037 -0.079 0.000 0.821 23 A CB 0.137 19.093 19.000 -0.073 0.000 1.166 23 A HN 0.927 nan 8.150 nan 0.000 0.493 24 E N -0.004 120.177 120.200 -0.031 0.000 2.240 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 24 E C -0.867 175.745 176.600 0.019 0.000 1.385 24 E CA 0.395 56.797 56.400 0.002 0.000 0.686 24 E CB -1.359 28.350 29.700 0.014 0.000 1.125 24 E HN 0.398 nan 8.360 nan 0.000 0.359 25 V N 2.545 122.460 119.914 0.000 0.000 2.353 25 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 25 V C 0.835 176.949 176.094 0.032 0.000 1.049 25 V CA -0.261 62.043 62.300 0.007 0.000 0.896 25 V CB 0.949 32.711 31.823 -0.102 0.000 1.025 25 V HN 0.215 nan 8.190 nan 0.000 0.475 26 R N 4.273 124.843 120.500 0.117 0.000 2.267 26 R HA 0.423 4.763 4.340 -0.000 0.000 0.319 26 R C -0.667 175.752 176.300 0.198 0.000 1.067 26 R CA -0.450 55.738 56.100 0.145 0.000 0.936 26 R CB 1.129 31.511 30.300 0.137 0.000 1.006 26 R HN 0.534 nan 8.270 nan 0.000 0.452 27 L N 3.191 124.496 121.223 0.137 0.000 2.385 27 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 27 L C -1.185 175.757 176.870 0.120 0.000 0.990 27 L CA -0.662 54.272 54.840 0.157 0.000 0.821 27 L CB 2.266 44.309 42.059 -0.027 0.000 1.279 27 L HN 0.254 nan 8.230 nan 0.000 0.412 28 V N 4.421 124.406 119.914 0.119 0.000 2.444 28 V HA 0.553 4.673 4.120 -0.000 0.000 0.294 28 V C -0.632 175.470 176.094 0.014 0.000 1.022 28 V CA -0.656 61.665 62.300 0.035 0.000 0.850 28 V CB 1.601 33.412 31.823 -0.020 0.000 0.992 28 V HN 0.748 nan 8.190 nan 0.000 0.426 29 K N 4.675 125.063 120.400 -0.019 0.000 2.339 29 K HA 0.652 4.972 4.320 -0.000 0.000 0.264 29 K C -1.185 175.321 176.600 -0.158 0.000 0.986 29 K CA -0.322 55.934 56.287 -0.052 0.000 0.866 29 K CB 1.617 34.103 32.500 -0.024 0.000 1.103 29 K HN 0.395 nan 8.250 nan 0.000 0.441 30 V N 3.728 123.550 119.914 -0.153 0.000 2.472 30 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 30 V C -0.232 175.741 176.094 -0.202 0.000 1.037 30 V CA -0.694 61.489 62.300 -0.194 0.000 0.908 30 V CB 1.784 33.498 31.823 -0.183 0.000 0.985 30 V HN 0.835 nan 8.190 nan 0.000 0.454 31 T N 5.395 119.828 114.554 -0.202 0.000 2.770 31 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 31 T C 0.401 174.968 174.700 -0.223 0.000 0.997 31 T CA -0.528 61.465 62.100 -0.178 0.000 0.949 31 T CB 0.313 69.100 68.868 -0.136 0.000 0.941 31 T HN 0.843 nan 8.240 nan 0.000 0.457 32 R N 1.337 121.671 120.500 -0.277 0.000 2.637 32 R HA 0.204 4.544 4.340 -0.000 0.000 0.446 32 R C 0.533 176.759 176.300 -0.124 0.000 1.024 32 R CA -0.517 55.359 56.100 -0.373 0.000 1.080 32 R CB -0.734 29.026 30.300 -0.899 0.000 1.421 32 R HN 0.373 nan 8.270 nan 0.000 0.593 33 N N 0.166 118.827 118.700 -0.066 0.000 2.453 33 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 33 N C 0.380 175.898 175.510 0.014 0.000 1.041 33 N CA 1.341 54.376 53.050 -0.025 0.000 0.900 33 N CB 0.062 38.535 38.487 -0.024 0.000 0.961 33 N HN 0.483 nan 8.380 nan 0.000 0.443 34 T N -5.475 109.107 114.554 0.047 0.000 2.858 34 T HA 0.731 5.081 4.350 -0.000 0.000 0.285 34 T C 0.736 175.540 174.700 0.173 0.000 1.052 34 T CA -0.561 61.589 62.100 0.083 0.000 1.009 34 T CB 1.391 70.300 68.868 0.069 0.000 1.241 34 T HN -0.013 nan 8.240 nan 0.000 0.542 35 A N -0.152 122.754 122.820 0.143 0.000 2.206 35 A HA 0.259 4.579 4.320 -0.000 0.000 0.211 35 A C 1.416 179.097 177.584 0.160 0.000 1.158 35 A CA 0.373 52.501 52.037 0.152 0.000 0.761 35 A CB -0.576 18.464 19.000 0.067 0.000 0.801 35 A HN 0.603 nan 8.150 nan 0.000 0.473 36 R N 1.376 121.989 120.500 0.187 0.000 2.565 36 R HA 0.238 4.578 4.340 -0.000 0.000 0.286 36 R C -0.766 175.717 176.300 0.304 0.000 1.256 36 R CA -0.287 55.916 56.100 0.171 0.000 1.238 36 R CB -1.061 29.300 30.300 0.102 0.000 1.153 36 R HN 0.622 nan 8.270 nan 0.000 0.553 37 H N 1.823 121.002 119.070 0.181 0.000 2.732 37 H HA 0.137 4.693 4.556 -0.000 0.000 0.351 37 H C -0.105 175.384 175.328 0.269 0.000 1.090 37 H CA -0.285 55.891 56.048 0.213 0.000 1.431 37 H CB 1.098 31.034 29.762 0.289 0.000 1.447 37 H HN 0.388 nan 8.280 nan 0.000 0.582 38 E N 2.489 122.804 120.200 0.192 0.000 2.244 38 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 38 E C -0.333 176.173 176.600 -0.157 0.000 0.914 38 E CA -0.794 55.641 56.400 0.059 0.000 0.794 38 E CB 2.593 32.293 29.700 -0.000 0.000 1.210 38 E HN 0.357 nan 8.360 nan 0.000 0.414 39 I N 1.449 121.842 120.570 -0.295 0.000 2.509 39 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 39 I C -0.280 175.704 176.117 -0.222 0.000 1.020 39 I CA -0.612 60.429 61.300 -0.431 0.000 1.088 39 I CB 1.650 39.112 38.000 -0.898 0.000 1.267 39 I HN 0.354 nan 8.210 nan 0.000 0.430 40 Q N 3.605 123.295 119.800 -0.183 0.000 2.290 40 Q HA 0.341 4.681 4.340 -0.000 0.000 0.269 40 Q C -1.408 174.604 176.000 0.020 0.000 1.016 40 Q CA -0.623 55.145 55.803 -0.058 0.000 0.754 40 Q CB 2.810 31.462 28.738 -0.144 0.000 1.247 40 Q HN 0.388 nan 8.270 nan 0.000 0.451 41 D N 3.802 124.264 120.400 0.104 0.000 2.440 41 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 41 D C -1.166 175.207 176.300 0.123 0.000 1.084 41 D CA -0.165 53.964 54.000 0.214 0.000 0.843 41 D CB 0.854 41.973 40.800 0.531 0.000 1.097 41 D HN 0.458 nan 8.370 nan 0.000 0.531 42 L N 2.610 123.878 121.223 0.075 0.000 2.309 42 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 42 L C 0.150 177.053 176.870 0.055 0.000 1.021 42 L CA -1.021 53.776 54.840 -0.072 0.000 0.823 42 L CB 2.300 44.259 42.059 -0.167 0.000 1.366 42 L HN 0.251 nan 8.230 nan 0.000 0.423 43 N N 0.579 119.267 118.700 -0.020 0.000 2.623 43 N HA 0.425 5.165 4.740 -0.000 0.000 0.256 43 N C -1.619 173.876 175.510 -0.025 0.000 1.045 43 N CA -0.306 52.787 53.050 0.073 0.000 0.863 43 N CB 1.533 40.131 38.487 0.185 0.000 1.182 43 N HN 0.267 nan 8.380 nan 0.000 0.523 44 V N 2.165 122.064 119.914 -0.026 0.000 2.481 44 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 44 V C 0.363 176.435 176.094 -0.037 0.000 1.042 44 V CA -0.127 62.157 62.300 -0.026 0.000 0.928 44 V CB 1.553 33.382 31.823 0.010 0.000 0.986 44 V HN 0.516 nan 8.190 nan 0.000 0.462 45 T N 3.195 117.721 114.554 -0.046 0.000 2.848 45 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 45 T C -0.460 174.162 174.700 -0.130 0.000 0.995 45 T CA -0.389 61.655 62.100 -0.094 0.000 0.970 45 T CB 1.518 70.319 68.868 -0.112 0.000 0.976 45 T HN 0.709 nan 8.240 nan 0.000 0.441 46 S N 3.356 118.932 115.700 -0.207 0.000 2.561 46 S HA 0.566 5.036 4.470 -0.000 0.000 0.303 46 S C -1.281 172.974 174.600 -0.574 0.000 1.110 46 S CA -0.633 57.355 58.200 -0.353 0.000 1.034 46 S CB 0.762 63.872 63.200 -0.150 0.000 1.010 46 S HN 0.666 nan 8.310 nan 0.000 0.482 47 Q N 3.586 122.868 119.800 -0.864 0.000 2.331 47 Q HA 0.534 4.874 4.340 -0.000 0.000 0.272 47 Q C -1.305 174.178 176.000 -0.861 0.000 1.062 47 Q CA -0.718 54.622 55.803 -0.771 0.000 0.806 47 Q CB 2.308 30.716 28.738 -0.550 0.000 1.312 47 Q HN 0.634 nan 8.270 nan 0.000 0.431 48 L N 1.799 122.594 121.223 -0.712 0.000 2.331 48 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 48 L C -0.197 176.673 176.870 -0.000 0.000 1.022 48 L CA -0.816 53.820 54.840 -0.339 0.000 0.812 48 L CB 1.447 43.388 42.059 -0.197 0.000 1.257 48 L HN 0.409 nan 8.230 nan 0.000 0.435 49 R N 0.654 121.276 120.500 0.205 0.000 2.803 49 R HA 0.866 5.206 4.340 -0.000 0.000 0.276 49 R C -0.173 176.342 176.300 0.358 0.000 0.978 49 R CA -0.477 55.840 56.100 0.360 0.000 0.939 49 R CB 2.259 32.627 30.300 0.114 0.000 1.179 49 R HN 0.879 nan 8.270 nan 0.000 0.472 50 G N 0.761 109.671 108.800 0.183 0.000 2.441 50 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.222 50 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.222 50 G C -1.745 172.852 174.900 -0.504 0.000 1.254 50 G CA -0.735 44.228 45.100 -0.229 0.000 0.959 50 G HN 0.528 nan 8.290 nan 0.000 0.474 51 D N 0.391 120.398 120.400 -0.654 0.000 2.441 51 D HA 0.594 5.234 4.640 -0.000 0.000 0.221 51 D C -0.128 175.795 176.300 -0.628 0.000 1.156 51 D CA -0.390 53.324 54.000 -0.477 0.000 0.896 51 D CB -0.307 40.328 40.800 -0.275 0.000 1.028 51 D HN 0.226 nan 8.370 nan 0.000 0.509 52 F N 1.915 121.925 119.950 0.100 0.000 2.805 52 F HA 0.218 4.745 4.527 -0.000 0.000 0.317 52 F C 1.771 177.685 175.800 0.191 0.000 1.146 52 F CA -0.605 57.483 58.000 0.148 0.000 1.265 52 F CB 0.503 39.622 39.000 0.199 0.000 0.992 52 F HN 0.254 nan 8.300 nan 0.000 0.511 53 E N 1.998 122.301 120.200 0.172 0.000 2.049 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 53 E C 2.323 179.003 176.600 0.134 0.000 1.007 53 E CA 2.027 58.495 56.400 0.112 0.000 0.809 53 E CB -0.125 29.602 29.700 0.045 0.000 0.749 53 E HN 0.328 nan 8.360 nan 0.000 0.450 54 A N 0.483 123.364 122.820 0.102 0.000 1.969 54 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 54 A C 2.403 180.007 177.584 0.033 0.000 1.169 54 A CA 1.928 53.991 52.037 0.044 0.000 0.635 54 A CB -0.924 18.068 19.000 -0.013 0.000 0.810 54 A HN 0.400 nan 8.150 nan 0.000 0.445 55 A N -0.575 122.284 122.820 0.066 0.000 1.908 55 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 55 A C 1.967 179.485 177.584 -0.110 0.000 1.181 55 A CA 2.034 54.040 52.037 -0.053 0.000 0.627 55 A CB -0.761 18.183 19.000 -0.092 0.000 0.818 55 A HN 0.669 nan 8.150 nan 0.000 0.445 56 H N -0.604 118.451 119.070 -0.025 0.000 2.317 56 H HA -0.028 4.528 4.556 -0.000 0.000 0.304 56 H C 2.628 177.940 175.328 -0.027 0.000 1.067 56 H CA 2.152 58.181 56.048 -0.032 0.000 1.352 56 H CB -0.456 29.300 29.762 -0.009 0.000 1.398 56 H HN 0.618 nan 8.280 nan 0.000 0.510 57 T N -2.414 112.214 114.554 0.123 0.000 3.023 57 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 57 T C 1.831 176.541 174.700 0.017 0.000 1.093 57 T CA 0.815 62.948 62.100 0.054 0.000 1.129 57 T CB 0.025 68.918 68.868 0.042 0.000 0.899 57 T HN 0.337 nan 8.240 nan 0.000 0.491 58 A N 0.146 122.968 122.820 0.003 0.000 2.141 58 A HA 0.700 5.020 4.320 -0.000 0.000 0.201 58 A C 1.839 179.399 177.584 -0.040 0.000 1.344 58 A CA 0.566 52.591 52.037 -0.020 0.000 0.971 58 A CB -0.127 18.858 19.000 -0.024 0.000 1.035 58 A HN 1.361 nan 8.150 nan 0.000 0.480 59 G N 0.086 108.852 108.800 -0.056 0.000 2.130 59 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 59 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 59 G C -0.305 174.541 174.900 -0.090 0.000 0.999 59 G CA 0.256 45.308 45.100 -0.080 0.000 0.686 59 G HN 0.500 nan 8.290 nan 0.000 0.515 60 D N 0.782 121.127 120.400 -0.091 0.000 2.422 60 D HA 0.252 4.892 4.640 -0.000 0.000 0.227 60 D C 1.100 177.311 176.300 -0.148 0.000 1.190 60 D CA -0.543 53.386 54.000 -0.118 0.000 0.905 60 D CB -0.020 40.707 40.800 -0.122 0.000 1.034 60 D HN 0.208 nan 8.370 nan 0.000 0.507 61 N N 2.697 121.308 118.700 -0.148 0.000 2.434 61 N HA -0.011 4.729 4.740 -0.000 0.000 0.196 61 N C 1.441 176.843 175.510 -0.180 0.000 1.183 61 N CA 0.005 52.962 53.050 -0.155 0.000 0.849 61 N CB 0.506 38.915 38.487 -0.129 0.000 0.992 61 N HN 0.433 nan 8.380 nan 0.000 0.460 62 A N 0.733 123.392 122.820 -0.268 0.000 1.986 62 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 62 A C 1.580 178.856 177.584 -0.514 0.000 1.171 62 A CA 1.358 53.170 52.037 -0.375 0.000 0.640 62 A CB -0.440 18.263 19.000 -0.497 0.000 0.811 62 A HN 0.321 nan 8.150 nan 0.000 0.451 63 H N -1.377 117.407 119.070 -0.476 0.000 2.592 63 H HA 0.186 4.742 4.556 -0.000 0.000 0.265 63 H C 0.255 175.524 175.328 -0.098 0.000 0.955 63 H CA 0.257 55.822 56.048 -0.804 0.000 1.175 63 H CB -0.200 29.032 29.762 -0.882 0.000 1.433 63 H HN 0.196 nan 8.280 nan 0.000 0.537 64 V N 3.154 123.094 119.914 0.043 0.000 2.377 64 V HA -0.030 4.090 4.120 -0.000 0.000 0.254 64 V C 0.650 176.812 176.094 0.113 0.000 1.060 64 V CA -0.143 62.166 62.300 0.015 0.000 1.068 64 V CB -0.100 31.594 31.823 -0.215 0.000 1.113 64 V HN -0.051 nan 8.190 nan 0.000 0.484 65 V N 5.888 125.937 119.914 0.226 0.000 2.403 65 V HA 0.226 4.346 4.120 -0.000 0.000 0.265 65 V C 1.246 177.433 176.094 0.154 0.000 1.034 65 V CA -0.007 62.354 62.300 0.102 0.000 1.036 65 V CB 0.253 31.994 31.823 -0.138 0.000 1.032 65 V HN 0.985 nan 8.190 nan 0.000 0.478 66 A N 4.778 127.670 122.820 0.120 0.000 2.616 66 A HA 0.073 4.393 4.320 -0.000 0.000 0.234 66 A C 1.780 179.411 177.584 0.077 0.000 1.024 66 A CA 0.761 52.858 52.037 0.100 0.000 0.758 66 A CB -0.001 19.042 19.000 0.072 0.000 0.939 66 A HN 1.130 nan 8.150 nan 0.000 0.510 67 T N -0.198 114.396 114.554 0.066 0.000 2.788 67 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 67 T C 1.305 176.004 174.700 -0.001 0.000 1.044 67 T CA 1.882 63.971 62.100 -0.017 0.000 1.139 67 T CB -0.485 68.376 68.868 -0.013 0.000 0.867 67 T HN 0.747 nan 8.240 nan 0.000 0.454 68 D N 1.201 121.620 120.400 0.030 0.000 2.123 68 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 68 D C 2.123 178.463 176.300 0.066 0.000 0.992 68 D CA 1.699 55.726 54.000 0.046 0.000 0.833 68 D CB -0.439 40.389 40.800 0.046 0.000 0.954 68 D HN 0.428 nan 8.370 nan 0.000 0.455 69 T N -0.396 114.206 114.554 0.080 0.000 2.821 69 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 69 T C 1.849 176.634 174.700 0.141 0.000 1.046 69 T CA 0.904 63.076 62.100 0.120 0.000 1.139 69 T CB -0.185 68.778 68.868 0.160 0.000 0.871 69 T HN 0.283 nan 8.240 nan 0.000 0.454 70 Q N 0.602 120.457 119.800 0.092 0.000 2.119 70 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 70 Q C 2.381 178.410 176.000 0.049 0.000 0.972 70 Q CA 1.056 56.901 55.803 0.071 0.000 0.847 70 Q CB -0.115 28.485 28.738 -0.229 0.000 0.903 70 Q HN 0.441 nan 8.270 nan 0.000 0.433 71 K N 0.777 121.191 120.400 0.024 0.000 2.002 71 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 71 K C 1.623 178.274 176.600 0.084 0.000 1.048 71 K CA 1.397 57.703 56.287 0.031 0.000 0.930 71 K CB 0.050 32.604 32.500 0.090 0.000 0.714 71 K HN 0.135 nan 8.250 nan 0.000 0.438 72 N N 0.459 119.232 118.700 0.121 0.000 2.104 72 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 72 N C 1.733 177.265 175.510 0.036 0.000 1.024 72 N CA 1.912 55.045 53.050 0.139 0.000 0.853 72 N CB -0.830 37.716 38.487 0.098 0.000 1.008 72 N HN 0.286 nan 8.380 nan 0.000 0.424 73 T N 1.279 115.788 114.554 -0.075 0.000 2.720 73 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 73 T C 2.210 176.625 174.700 -0.475 0.000 1.037 73 T CA 1.013 62.870 62.100 -0.405 0.000 1.144 73 T CB -0.464 68.126 68.868 -0.462 0.000 0.864 73 T HN -0.011 nan 8.240 nan 0.000 0.444 74 V N 0.338 120.106 119.914 -0.243 0.000 2.255 74 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 74 V C 2.191 178.277 176.094 -0.013 0.000 1.051 74 V CA 1.726 63.927 62.300 -0.164 0.000 1.018 74 V CB -0.804 30.879 31.823 -0.235 0.000 0.641 74 V HN 0.479 nan 8.190 nan 0.000 0.445 75 Y N 0.414 120.766 120.300 0.087 0.000 2.242 75 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 75 Y C 2.475 178.447 175.900 0.120 0.000 1.137 75 Y CA 0.963 59.125 58.100 0.105 0.000 1.181 75 Y CB -1.008 37.487 38.460 0.058 0.000 0.989 75 Y HN 0.183 nan 8.280 nan 0.000 0.527 76 A N -0.365 122.580 122.820 0.207 0.000 1.898 76 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 76 A C 2.162 179.943 177.584 0.328 0.000 1.181 76 A CA 1.263 53.413 52.037 0.189 0.000 0.620 76 A CB -1.235 17.818 19.000 0.087 0.000 0.819 76 A HN 0.507 nan 8.150 nan 0.000 0.442 77 F N -0.186 119.800 119.950 0.060 0.000 2.206 77 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 77 F C 2.876 178.841 175.800 0.275 0.000 1.090 77 F CA 0.262 58.303 58.000 0.068 0.000 1.323 77 F CB -0.090 38.847 39.000 -0.104 0.000 1.028 77 F HN 0.327 nan 8.300 nan 0.000 0.492 78 A N 0.652 123.816 122.820 0.572 0.000 1.948 78 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 78 A C 1.979 179.759 177.584 0.327 0.000 1.177 78 A CA 1.953 54.266 52.037 0.461 0.000 0.636 78 A CB -0.767 18.405 19.000 0.286 0.000 0.815 78 A HN 0.284 nan 8.150 nan 0.000 0.449 79 R N 0.842 121.495 120.500 0.255 0.000 2.119 79 R HA -0.171 4.169 4.340 -0.000 0.000 0.246 79 R C 1.109 177.480 176.300 0.119 0.000 1.146 79 R CA 2.272 58.465 56.100 0.156 0.000 0.962 79 R CB -0.752 29.628 30.300 0.132 0.000 0.863 79 R HN 0.558 nan 8.270 nan 0.000 0.442 80 D N -0.334 120.151 120.400 0.142 0.000 2.348 80 D HA 0.101 4.741 4.640 -0.000 0.000 0.216 80 D C 0.744 177.100 176.300 0.092 0.000 0.970 80 D CA 1.289 55.339 54.000 0.084 0.000 0.889 80 D CB -0.092 40.732 40.800 0.040 0.000 0.912 80 D HN 0.480 nan 8.370 nan 0.000 0.524 81 G N 1.087 109.985 108.800 0.164 0.000 2.758 81 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 81 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 81 G C -0.682 174.367 174.900 0.248 0.000 1.389 81 G CA -0.474 44.666 45.100 0.068 0.000 0.845 81 G HN 0.214 nan 8.290 nan 0.000 0.572 82 F N -2.522 117.435 119.950 0.012 0.000 2.628 82 F HA 0.839 5.366 4.527 -0.000 0.000 0.309 82 F C 0.736 176.549 175.800 0.021 0.000 1.108 82 F CA -0.505 57.527 58.000 0.053 0.000 0.971 82 F CB 0.901 39.979 39.000 0.130 0.000 1.279 82 F HN 1.180 nan 8.300 nan 0.000 0.441 83 A N 0.993 123.900 122.820 0.144 0.000 1.897 83 A HA 0.342 4.661 4.320 -0.000 0.000 0.215 83 A C 0.975 178.639 177.584 0.133 0.000 1.181 83 A CA 1.798 53.881 52.037 0.077 0.000 0.620 83 A CB -0.677 18.380 19.000 0.095 0.000 0.821 83 A HN 1.107 nan 8.150 nan 0.000 0.443 84 T N -6.467 108.236 114.554 0.250 0.000 2.812 84 T HA 0.440 4.790 4.350 -0.000 0.000 0.294 84 T C 0.608 175.474 174.700 0.277 0.000 1.159 84 T CA 0.294 62.537 62.100 0.238 0.000 1.008 84 T CB 1.094 70.094 68.868 0.220 0.000 1.289 84 T HN -0.085 nan 8.240 nan 0.000 0.514 85 T N 0.619 115.249 114.554 0.126 0.000 2.857 85 T HA -0.009 4.340 4.350 -0.000 0.000 0.266 85 T C 1.610 176.273 174.700 -0.061 0.000 1.048 85 T CA 1.666 63.775 62.100 0.015 0.000 1.139 85 T CB -0.357 68.463 68.868 -0.079 0.000 0.874 85 T HN 0.736 nan 8.240 nan 0.000 0.455 86 E N 1.047 121.119 120.200 -0.213 0.000 2.106 86 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 86 E C 2.200 178.648 176.600 -0.252 0.000 0.984 86 E CA 0.798 56.925 56.400 -0.456 0.000 0.806 86 E CB -0.105 28.767 29.700 -1.380 0.000 0.750 86 E HN 0.559 nan 8.360 nan 0.000 0.458 87 E N -0.147 120.016 120.200 -0.062 0.000 2.072 87 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 87 E C 1.809 178.433 176.600 0.040 0.000 0.985 87 E CA 0.787 57.220 56.400 0.054 0.000 0.801 87 E CB -0.153 29.644 29.700 0.162 0.000 0.750 87 E HN 0.276 nan 8.360 nan 0.000 0.452 88 F N 1.570 121.457 119.950 -0.105 0.000 2.134 88 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 88 F C 2.056 177.737 175.800 -0.198 0.000 1.097 88 F CA 1.297 59.163 58.000 -0.223 0.000 1.264 88 F CB -0.217 38.423 39.000 -0.600 0.000 1.001 88 F HN 0.006 nan 8.300 nan 0.000 0.479 89 L N -0.558 120.570 121.223 -0.159 0.000 2.093 89 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 89 L C 2.472 179.169 176.870 -0.288 0.000 1.085 89 L CA 1.032 55.743 54.840 -0.216 0.000 0.755 89 L CB -0.763 41.246 42.059 -0.083 0.000 0.904 89 L HN 0.215 nan 8.230 nan 0.000 0.435 90 L N -0.405 120.690 121.223 -0.214 0.000 2.083 90 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 90 L C 2.841 179.558 176.870 -0.255 0.000 1.083 90 L CA 1.215 55.935 54.840 -0.199 0.000 0.752 90 L CB -0.480 41.518 42.059 -0.102 0.000 0.899 90 L HN 0.270 nan 8.230 nan 0.000 0.433 91 R N 0.539 120.882 120.500 -0.261 0.000 2.073 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 91 R C 2.326 178.480 176.300 -0.244 0.000 1.134 91 R CA 1.366 57.304 56.100 -0.271 0.000 0.952 91 R CB -0.224 29.880 30.300 -0.327 0.000 0.850 91 R HN 0.273 nan 8.270 nan 0.000 0.433 92 L N -0.196 120.820 121.223 -0.344 0.000 2.017 92 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 92 L C 2.653 179.191 176.870 -0.554 0.000 1.073 92 L CA 1.566 56.210 54.840 -0.327 0.000 0.745 92 L CB -0.808 41.005 42.059 -0.412 0.000 0.894 92 L HN 0.461 nan 8.230 nan 0.000 0.432 93 G N -0.188 107.949 108.800 -1.105 0.000 2.440 93 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 93 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 93 G C 1.684 176.213 174.900 -0.618 0.000 1.154 93 G CA 0.981 45.130 45.100 -1.585 0.000 0.767 93 G HN 0.319 nan 8.290 nan 0.000 0.552 94 K N -0.197 119.986 120.400 -0.362 0.000 2.097 94 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 94 K C 2.197 178.701 176.600 -0.161 0.000 1.050 94 K CA 1.407 57.575 56.287 -0.197 0.000 0.938 94 K CB -0.300 32.105 32.500 -0.158 0.000 0.718 94 K HN 0.466 nan 8.250 nan 0.000 0.442 95 H N -0.409 118.509 119.070 -0.253 0.000 2.321 95 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 95 H C 1.471 176.637 175.328 -0.270 0.000 1.087 95 H CA 2.426 58.309 56.048 -0.276 0.000 1.319 95 H CB -0.232 29.349 29.762 -0.301 0.000 1.379 95 H HN 0.187 nan 8.280 nan 0.000 0.501 96 F N 0.289 120.172 119.950 -0.111 0.000 2.259 96 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 96 F C 2.835 178.693 175.800 0.096 0.000 1.088 96 F CA 1.489 59.530 58.000 0.068 0.000 1.358 96 F CB -0.791 38.385 39.000 0.292 0.000 1.040 96 F HN 0.380 nan 8.300 nan 0.000 0.505 97 T N -2.166 112.490 114.554 0.170 0.000 2.770 97 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 97 T C 1.724 176.402 174.700 -0.038 0.000 1.039 97 T CA 1.334 63.496 62.100 0.104 0.000 1.142 97 T CB -0.556 68.363 68.868 0.084 0.000 0.868 97 T HN 0.288 nan 8.240 nan 0.000 0.435 98 E N 1.196 121.326 120.200 -0.117 0.000 2.152 98 E HA 0.063 4.413 4.350 -0.000 0.000 0.192 98 E C 2.493 178.916 176.600 -0.294 0.000 0.983 98 E CA 0.641 56.935 56.400 -0.176 0.000 0.818 98 E CB -0.445 29.157 29.700 -0.163 0.000 0.758 98 E HN 0.676 nan 8.360 nan 0.000 0.467 99 G N 0.355 108.896 108.800 -0.433 0.000 2.471 99 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 99 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 99 G C 0.194 174.448 174.900 -1.076 0.000 1.125 99 G CA 0.334 44.975 45.100 -0.764 0.000 0.775 99 G HN 0.014 nan 8.290 nan 0.000 0.548 100 F N -0.164 119.532 119.950 -0.422 0.000 2.547 100 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 100 F C 0.391 175.732 175.800 -0.765 0.000 1.121 100 F CA -1.269 56.257 58.000 -0.790 0.000 0.911 100 F CB 1.938 40.383 39.000 -0.925 0.000 1.179 100 F HN -0.156 nan 8.300 nan 0.000 0.443 101 D N 1.775 121.778 120.400 -0.661 0.000 2.097 101 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 101 D C 1.836 177.999 176.300 -0.228 0.000 0.984 101 D CA 1.697 55.516 54.000 -0.302 0.000 0.826 101 D CB -0.231 40.519 40.800 -0.083 0.000 0.973 101 D HN 0.771 nan 8.370 nan 0.000 0.460 102 W N 1.280 122.533 121.300 -0.078 0.000 2.961 102 W HA 0.183 4.843 4.660 -0.000 0.000 0.240 102 W C 0.112 176.475 176.519 -0.259 0.000 1.305 102 W CA -0.254 56.906 57.345 -0.309 0.000 1.465 102 W CB -0.650 28.356 29.460 -0.755 0.000 1.135 102 W HN -0.339 nan 8.180 nan 0.000 0.688 103 V N 3.163 122.926 119.914 -0.252 0.000 2.318 103 V HA 0.143 4.263 4.120 -0.000 0.000 0.271 103 V C 1.169 177.272 176.094 0.014 0.000 1.030 103 V CA 0.319 62.610 62.300 -0.015 0.000 0.844 103 V CB 0.751 32.635 31.823 0.102 0.000 1.015 103 V HN 0.293 nan 8.190 nan 0.000 0.460 104 T N 0.600 115.175 114.554 0.035 0.000 3.069 104 T HA 0.554 4.904 4.350 -0.000 0.000 0.252 104 T C 0.727 175.484 174.700 0.095 0.000 1.053 104 T CA 0.417 62.541 62.100 0.040 0.000 0.964 104 T CB 0.480 69.354 68.868 0.010 0.000 1.005 104 T HN 1.071 nan 8.240 nan 0.000 0.532 105 G N -1.184 107.716 108.800 0.166 0.000 2.333 105 G HA2 0.550 4.510 3.960 -0.000 0.000 0.288 105 G HA3 0.550 4.510 3.960 -0.000 0.000 0.288 105 G C -0.558 174.475 174.900 0.222 0.000 1.286 105 G CA -0.131 45.109 45.100 0.233 0.000 0.865 105 G HN 1.025 nan 8.290 nan 0.000 0.506 106 G N -1.318 107.521 108.800 0.065 0.000 2.317 106 G HA2 0.635 4.595 3.960 -0.000 0.000 0.293 106 G HA3 0.635 4.595 3.960 -0.000 0.000 0.293 106 G C -1.712 172.760 174.900 -0.713 0.000 1.287 106 G CA -0.080 44.692 45.100 -0.546 0.000 0.850 106 G HN 0.832 nan 8.290 nan 0.000 0.515 107 R N -0.170 119.679 120.500 -1.085 0.000 2.502 107 R HA 0.504 4.844 4.340 -0.000 0.000 0.300 107 R C -1.613 174.174 176.300 -0.855 0.000 0.984 107 R CA -0.809 54.911 56.100 -0.632 0.000 0.882 107 R CB 1.188 31.262 30.300 -0.377 0.000 1.180 107 R HN 0.522 nan 8.270 nan 0.000 0.444 108 W N 3.771 125.004 121.300 -0.112 0.000 2.475 108 W HA 0.613 5.273 4.660 -0.000 0.000 0.320 108 W C -0.665 175.778 176.519 -0.127 0.000 1.022 108 W CA -0.722 56.549 57.345 -0.123 0.000 1.240 108 W CB 2.083 31.480 29.460 -0.105 0.000 1.328 108 W HN 0.616 nan 8.180 nan 0.000 0.439 109 A N 2.282 125.103 122.820 0.001 0.000 2.430 109 A HA 1.033 5.353 4.320 -0.000 0.000 0.300 109 A C -1.261 176.292 177.584 -0.052 0.000 1.124 109 A CA -0.629 51.379 52.037 -0.049 0.000 0.766 109 A CB 1.932 20.876 19.000 -0.093 0.000 1.328 109 A HN 0.758 nan 8.150 nan 0.000 0.424 110 A N 0.236 122.999 122.820 -0.095 0.000 2.594 110 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 110 A C -1.239 176.219 177.584 -0.209 0.000 1.061 110 A CA -0.444 51.517 52.037 -0.127 0.000 0.689 110 A CB 1.069 20.005 19.000 -0.107 0.000 1.280 110 A HN 0.787 nan 8.150 nan 0.000 0.406 111 Q N 0.561 120.184 119.800 -0.295 0.000 2.274 111 Q HA 0.558 4.898 4.340 -0.000 0.000 0.260 111 Q C -0.767 174.767 176.000 -0.776 0.000 0.974 111 Q CA -0.473 55.034 55.803 -0.494 0.000 0.876 111 Q CB 2.345 30.783 28.738 -0.501 0.000 1.297 111 Q HN 0.699 nan 8.270 nan 0.000 0.446 112 Q N 2.703 122.001 119.800 -0.837 0.000 2.333 112 Q HA 0.401 4.741 4.340 -0.000 0.000 0.268 112 Q C -1.600 173.715 176.000 -1.141 0.000 1.007 112 Q CA -0.457 54.829 55.803 -0.862 0.000 0.810 112 Q CB 0.888 29.257 28.738 -0.615 0.000 1.264 112 Q HN 0.509 nan 8.270 nan 0.000 0.452 113 F N 3.422 123.110 119.950 -0.438 0.000 2.420 113 F HA 0.443 4.970 4.527 -0.000 0.000 0.342 113 F C -0.336 175.195 175.800 -0.447 0.000 1.113 113 F CA -0.759 56.980 58.000 -0.437 0.000 1.059 113 F CB 0.802 39.681 39.000 -0.201 0.000 1.128 113 F HN 0.423 nan 8.300 nan 0.000 0.475 114 F N 1.084 121.087 119.950 0.089 0.000 2.379 114 F HA 0.437 4.964 4.527 -0.000 0.000 0.332 114 F C -0.583 175.178 175.800 -0.065 0.000 1.096 114 F CA -0.791 57.259 58.000 0.083 0.000 1.105 114 F CB 0.882 39.926 39.000 0.074 0.000 1.189 114 F HN 0.366 nan 8.300 nan 0.000 0.515 115 W N 1.342 122.801 121.300 0.264 0.000 2.844 115 W HA 0.435 5.095 4.660 -0.000 0.000 0.340 115 W C -1.068 175.605 176.519 0.257 0.000 1.093 115 W CA -0.601 56.862 57.345 0.196 0.000 1.212 115 W CB 1.387 30.872 29.460 0.042 0.000 1.422 115 W HN 0.281 nan 8.180 nan 0.000 0.515 116 D N 1.708 122.405 120.400 0.495 0.000 2.350 116 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 116 D C -0.055 176.493 176.300 0.412 0.000 1.036 116 D CA -0.856 53.368 54.000 0.374 0.000 0.848 116 D CB 1.689 42.617 40.800 0.213 0.000 1.307 116 D HN 0.141 nan 8.370 nan 0.000 0.469 117 R N 0.911 121.579 120.500 0.279 0.000 2.694 117 R HA 0.288 4.628 4.340 -0.000 0.000 0.268 117 R C 0.236 176.550 176.300 0.023 0.000 1.061 117 R CA -0.118 55.998 56.100 0.027 0.000 1.133 117 R CB 0.784 31.059 30.300 -0.042 0.000 1.020 117 R HN 0.353 nan 8.270 nan 0.000 0.475 118 I N 3.371 123.906 120.570 -0.058 0.000 2.291 118 I HA 0.019 4.189 4.170 -0.000 0.000 0.292 118 I C -0.208 175.905 176.117 -0.007 0.000 1.064 118 I CA -0.133 61.161 61.300 -0.011 0.000 1.269 118 I CB 0.446 38.424 38.000 -0.037 0.000 1.418 118 I HN 0.711 nan 8.210 nan 0.000 0.485 119 N N 4.410 123.113 118.700 0.005 0.000 2.725 119 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 119 N C 0.155 175.653 175.510 -0.020 0.000 1.031 119 N CA 0.994 54.043 53.050 -0.002 0.000 0.720 119 N CB -1.021 37.466 38.487 -0.000 0.000 0.930 119 N HN 0.782 nan 8.380 nan 0.000 0.543 120 D N -1.734 118.652 120.400 -0.022 0.000 2.882 120 D HA -0.294 4.346 4.640 -0.000 0.000 0.229 120 D C -0.252 175.991 176.300 -0.096 0.000 1.167 120 D CA 1.093 55.066 54.000 -0.045 0.000 0.759 120 D CB -0.798 39.978 40.800 -0.039 0.000 1.088 120 D HN 0.667 nan 8.370 nan 0.000 0.425 121 H N 0.239 119.178 119.070 -0.219 0.000 2.790 121 H HA 0.074 4.630 4.556 -0.000 0.000 0.358 121 H C 0.909 176.004 175.328 -0.388 0.000 1.103 121 H CA 0.697 56.558 56.048 -0.313 0.000 1.426 121 H CB 1.004 30.541 29.762 -0.374 0.000 1.424 121 H HN 0.055 nan 8.280 nan 0.000 0.599 122 D N 0.814 121.013 120.400 -0.334 0.000 2.219 122 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 122 D C 0.963 177.210 176.300 -0.089 0.000 0.970 122 D CA 1.378 55.272 54.000 -0.176 0.000 0.851 122 D CB 0.088 40.772 40.800 -0.194 0.000 0.943 122 D HN 0.735 nan 8.370 nan 0.000 0.488 123 H N -2.574 116.520 119.070 0.041 0.000 3.038 123 H HA 0.674 5.230 4.556 -0.000 0.000 0.238 123 H C -0.919 174.207 175.328 -0.336 0.000 1.246 123 H CA -0.507 55.449 56.048 -0.154 0.000 0.966 123 H CB -0.205 29.411 29.762 -0.244 0.000 2.394 123 H HN -0.057 nan 8.280 nan 0.000 0.633 124 A N 1.345 123.669 122.820 -0.827 0.000 2.359 124 A HA 0.636 4.956 4.320 -0.000 0.000 0.303 124 A C -1.670 175.514 177.584 -0.667 0.000 1.066 124 A CA -0.475 51.190 52.037 -0.619 0.000 0.730 124 A CB 1.225 19.703 19.000 -0.871 0.000 1.211 124 A HN 0.209 nan 8.150 nan 0.000 0.439 125 F N 0.639 120.617 119.950 0.046 0.000 2.640 125 F HA 0.776 5.303 4.527 -0.000 0.000 0.324 125 F C 0.595 176.603 175.800 0.346 0.000 1.077 125 F CA -0.638 57.490 58.000 0.212 0.000 0.965 125 F CB 2.318 41.488 39.000 0.283 0.000 1.351 125 F HN 0.569 nan 8.300 nan 0.000 0.487 126 S N 0.455 116.506 115.700 0.585 0.000 2.538 126 S HA 0.709 5.179 4.470 -0.000 0.000 0.288 126 S C -0.983 173.734 174.600 0.195 0.000 1.108 126 S CA -0.946 57.465 58.200 0.351 0.000 0.971 126 S CB 2.010 65.313 63.200 0.172 0.000 1.041 126 S HN 0.692 nan 8.310 nan 0.000 0.483 127 R N 2.128 122.474 120.500 -0.257 0.000 2.489 127 R HA 0.265 4.604 4.340 -0.000 0.000 0.287 127 R C -0.363 175.751 176.300 -0.310 0.000 1.053 127 R CA 0.148 55.783 56.100 -0.774 0.000 1.036 127 R CB 0.040 29.736 30.300 -1.007 0.000 0.966 127 R HN 0.746 nan 8.270 nan 0.000 0.432 128 N N 3.627 122.197 118.700 -0.216 0.000 2.500 128 N HA 0.093 4.833 4.740 -0.000 0.000 0.236 128 N C -0.717 174.783 175.510 -0.016 0.000 1.022 128 N CA -0.101 52.931 53.050 -0.030 0.000 0.935 128 N CB 0.764 39.308 38.487 0.095 0.000 1.147 128 N HN 0.608 nan 8.380 nan 0.000 0.512 129 K N 1.203 121.579 120.400 -0.040 0.000 2.387 129 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 129 K C 0.874 177.492 176.600 0.029 0.000 1.022 129 K CA -0.031 56.244 56.287 -0.021 0.000 1.128 129 K CB 0.440 32.898 32.500 -0.070 0.000 0.853 129 K HN 0.320 nan 8.250 nan 0.000 0.523 130 S N 1.589 117.318 115.700 0.048 0.000 2.555 130 S HA -0.094 4.375 4.470 -0.000 0.000 0.230 130 S C 0.285 174.930 174.600 0.075 0.000 0.978 130 S CA 0.715 58.941 58.200 0.043 0.000 0.934 130 S CB -0.243 62.974 63.200 0.028 0.000 0.766 130 S HN 0.522 nan 8.310 nan 0.000 0.533 131 E N -1.242 119.046 120.200 0.147 0.000 2.396 131 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 131 E C -1.921 174.837 176.600 0.263 0.000 1.065 131 E CA -0.963 55.554 56.400 0.194 0.000 0.831 131 E CB 1.291 31.129 29.700 0.230 0.000 1.272 131 E HN -0.115 nan 8.360 nan 0.000 0.443 132 V N 1.172 121.213 119.914 0.211 0.000 2.577 132 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 132 V C -0.277 175.873 176.094 0.092 0.000 1.042 132 V CA -0.792 61.566 62.300 0.096 0.000 0.872 132 V CB 1.643 33.501 31.823 0.058 0.000 0.998 132 V HN 0.693 nan 8.190 nan 0.000 0.423 133 R N 2.769 123.241 120.500 -0.048 0.000 2.410 133 R HA 0.700 5.040 4.340 -0.000 0.000 0.288 133 R C -0.155 176.035 176.300 -0.184 0.000 1.051 133 R CA -0.037 56.046 56.100 -0.029 0.000 1.021 133 R CB 1.383 31.526 30.300 -0.261 0.000 1.032 133 R HN 0.900 nan 8.270 nan 0.000 0.481 134 T N 0.182 114.665 114.554 -0.119 0.000 2.907 134 T HA 0.821 5.171 4.350 -0.000 0.000 0.292 134 T C -0.984 173.593 174.700 -0.204 0.000 1.043 134 T CA -0.868 61.126 62.100 -0.177 0.000 1.003 134 T CB 2.003 70.784 68.868 -0.145 0.000 1.084 134 T HN 0.674 nan 8.240 nan 0.000 0.483 135 A N 1.330 124.031 122.820 -0.198 0.000 2.488 135 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 135 A C -1.301 176.183 177.584 -0.167 0.000 1.044 135 A CA -0.777 51.140 52.037 -0.201 0.000 0.693 135 A CB 1.799 20.685 19.000 -0.191 0.000 1.272 135 A HN 1.039 nan 8.150 nan 0.000 0.402 136 V N 2.302 122.111 119.914 -0.175 0.000 2.623 136 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 136 V C -1.115 174.920 176.094 -0.099 0.000 1.054 136 V CA -0.449 61.770 62.300 -0.134 0.000 0.882 136 V CB 1.601 33.319 31.823 -0.175 0.000 1.002 136 V HN 0.949 nan 8.190 nan 0.000 0.424 137 L N 3.783 125.007 121.223 0.001 0.000 2.333 137 L HA 0.718 5.058 4.340 -0.000 0.000 0.280 137 L C -0.467 176.496 176.870 0.155 0.000 1.004 137 L CA 0.143 55.027 54.840 0.073 0.000 0.820 137 L CB 1.695 43.828 42.059 0.124 0.000 1.247 137 L HN 0.817 nan 8.230 nan 0.000 0.416 138 E N 5.160 125.422 120.200 0.104 0.000 2.224 138 E HA 0.497 4.847 4.350 -0.000 0.000 0.265 138 E C -1.473 175.230 176.600 0.173 0.000 0.878 138 E CA -0.546 55.920 56.400 0.111 0.000 0.759 138 E CB 1.452 31.163 29.700 0.018 0.000 1.164 138 E HN 0.678 nan 8.360 nan 0.000 0.414 139 I N 2.550 123.278 120.570 0.264 0.000 2.441 139 I HA 0.270 4.440 4.170 -0.000 0.000 0.295 139 I C -0.322 175.888 176.117 0.156 0.000 0.994 139 I CA -0.605 60.828 61.300 0.221 0.000 1.144 139 I CB 2.066 40.237 38.000 0.285 0.000 1.314 139 I HN 0.319 nan 8.210 nan 0.000 0.445 140 S N 4.146 119.907 115.700 0.102 0.000 2.746 140 S HA 0.628 5.098 4.470 -0.000 0.000 0.273 140 S C 0.227 174.857 174.600 0.050 0.000 1.172 140 S CA 0.282 58.520 58.200 0.064 0.000 1.116 140 S CB 0.611 63.831 63.200 0.034 0.000 1.057 140 S HN 1.120 nan 8.310 nan 0.000 0.483 141 G N 4.051 112.880 108.800 0.047 0.000 2.596 141 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.304 141 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.304 141 G C 1.012 175.930 174.900 0.030 0.000 1.189 141 G CA 0.881 45.999 45.100 0.029 0.000 0.986 141 G HN 1.800 nan 8.290 nan 0.000 0.548 142 S N 0.503 116.217 115.700 0.023 0.000 2.605 142 S HA 0.422 4.892 4.470 -0.000 0.000 0.217 142 S C 0.517 175.136 174.600 0.032 0.000 0.958 142 S CA 1.172 59.384 58.200 0.020 0.000 0.919 142 S CB 0.501 63.708 63.200 0.012 0.000 0.780 142 S HN 0.845 nan 8.310 nan 0.000 0.507 143 E N 1.585 121.811 120.200 0.044 0.000 2.195 143 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 143 E C -0.849 175.799 176.600 0.080 0.000 0.923 143 E CA -0.607 55.830 56.400 0.061 0.000 0.790 143 E CB 1.248 30.986 29.700 0.063 0.000 1.155 143 E HN 0.628 nan 8.360 nan 0.000 0.402 144 Q N 1.546 121.398 119.800 0.088 0.000 2.495 144 Q HA 0.835 5.175 4.340 -0.000 0.000 0.287 144 Q C -1.750 174.307 176.000 0.096 0.000 1.078 144 Q CA -1.235 54.625 55.803 0.096 0.000 0.793 144 Q CB 2.132 30.914 28.738 0.072 0.000 1.459 144 Q HN 0.415 nan 8.270 nan 0.000 0.422 145 A N 1.523 124.386 122.820 0.072 0.000 2.547 145 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 145 A C -1.458 176.107 177.584 -0.030 0.000 1.056 145 A CA -0.741 51.293 52.037 -0.005 0.000 0.688 145 A CB 1.430 20.348 19.000 -0.136 0.000 1.282 145 A HN 0.692 nan 8.150 nan 0.000 0.400 146 I N 1.736 122.308 120.570 0.004 0.000 2.406 146 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 146 I C -0.895 175.159 176.117 -0.105 0.000 0.999 146 I CA -0.972 60.335 61.300 0.012 0.000 1.124 146 I CB 2.097 40.214 38.000 0.194 0.000 1.289 146 I HN 0.322 nan 8.210 nan 0.000 0.441 147 V N 5.890 125.643 119.914 -0.269 0.000 2.378 147 V HA 0.609 4.729 4.120 -0.000 0.000 0.288 147 V C 0.321 176.113 176.094 -0.504 0.000 1.016 147 V CA -0.421 61.604 62.300 -0.458 0.000 0.840 147 V CB 1.435 32.934 31.823 -0.539 0.000 0.994 147 V HN 0.841 nan 8.190 nan 0.000 0.431 148 A N 3.888 126.208 122.820 -0.835 0.000 2.269 148 A HA 1.023 5.343 4.320 -0.000 0.000 0.319 148 A C 0.389 177.127 177.584 -1.411 0.000 1.110 148 A CA 0.182 51.716 52.037 -0.838 0.000 0.847 148 A CB 1.509 20.219 19.000 -0.484 0.000 1.161 148 A HN 1.231 nan 8.150 nan 0.000 0.497 149 G N -1.267 106.982 108.800 -0.917 0.000 2.548 149 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 149 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 149 G C -1.701 173.191 174.900 -0.014 0.000 1.349 149 G CA -0.166 44.498 45.100 -0.727 0.000 0.792 149 G HN 1.229 nan 8.290 nan 0.000 0.481 150 I N 0.076 120.736 120.570 0.150 0.000 2.752 150 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 150 I C -1.088 175.116 176.117 0.144 0.000 1.219 150 I CA -0.737 60.724 61.300 0.268 0.000 1.030 150 I CB 2.174 40.363 38.000 0.316 0.000 1.259 150 I HN 0.900 nan 8.210 nan 0.000 0.423 151 E N 4.537 124.809 120.200 0.120 0.000 2.449 151 E HA 0.555 4.905 4.350 -0.000 0.000 0.278 151 E C 0.167 176.802 176.600 0.058 0.000 0.992 151 E CA -0.555 55.883 56.400 0.063 0.000 0.807 151 E CB 1.751 31.473 29.700 0.037 0.000 1.350 151 E HN 0.941 nan 8.360 nan 0.000 0.462 152 G N 0.265 109.076 108.800 0.019 0.000 2.168 152 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 152 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 152 G C -0.275 174.625 174.900 -0.001 0.000 0.997 152 G CA 0.611 45.716 45.100 0.008 0.000 0.708 152 G HN 0.414 nan 8.290 nan 0.000 0.520 153 L N 2.384 123.599 121.223 -0.014 0.000 2.270 153 L HA 0.656 4.995 4.340 -0.000 0.000 0.286 153 L C 0.473 177.279 176.870 -0.107 0.000 1.059 153 L CA -0.405 54.411 54.840 -0.040 0.000 0.839 153 L CB 0.678 42.719 42.059 -0.029 0.000 1.221 153 L HN 0.070 nan 8.230 nan 0.000 0.431 154 T N 4.989 119.479 114.554 -0.106 0.000 2.832 154 T HA 0.587 4.937 4.350 -0.000 0.000 0.296 154 T C -0.167 174.421 174.700 -0.186 0.000 0.968 154 T CA -0.156 61.856 62.100 -0.146 0.000 1.107 154 T CB 0.997 69.802 68.868 -0.105 0.000 0.916 154 T HN 0.542 nan 8.240 nan 0.000 0.517 155 V N 2.029 121.771 119.914 -0.288 0.000 3.040 155 V HA 0.915 5.035 4.120 -0.000 0.000 0.312 155 V C -1.043 174.907 176.094 -0.240 0.000 1.115 155 V CA -1.197 60.896 62.300 -0.345 0.000 0.998 155 V CB 2.074 33.447 31.823 -0.749 0.000 1.042 155 V HN 0.858 nan 8.190 nan 0.000 0.433 156 L N 1.438 122.643 121.223 -0.030 0.000 2.565 156 L HA 0.624 4.964 4.340 -0.000 0.000 0.261 156 L C -1.189 175.747 176.870 0.110 0.000 0.932 156 L CA -0.494 54.372 54.840 0.044 0.000 0.878 156 L CB 2.137 44.107 42.059 -0.148 0.000 1.333 156 L HN 0.835 nan 8.230 nan 0.000 0.409 157 K N 2.351 122.797 120.400 0.076 0.000 2.235 157 K HA 0.338 4.658 4.320 -0.000 0.000 0.266 157 K C 0.554 177.084 176.600 -0.115 0.000 0.980 157 K CA -0.180 56.082 56.287 -0.041 0.000 0.849 157 K CB 1.992 34.395 32.500 -0.162 0.000 1.098 157 K HN 0.743 nan 8.250 nan 0.000 0.445 158 S N 0.330 115.967 115.700 -0.106 0.000 2.562 158 S HA -0.006 4.464 4.470 -0.000 0.000 0.221 158 S C 0.874 175.437 174.600 -0.062 0.000 0.975 158 S CA 0.216 58.335 58.200 -0.135 0.000 0.918 158 S CB 0.190 63.334 63.200 -0.094 0.000 0.772 158 S HN 0.661 nan 8.310 nan 0.000 0.531 159 T N -1.077 113.452 114.554 -0.041 0.000 2.658 159 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 159 T C -0.003 174.687 174.700 -0.017 0.000 1.551 159 T CA 0.314 62.416 62.100 0.003 0.000 0.985 159 T CB 0.796 69.690 68.868 0.043 0.000 1.731 159 T HN 1.087 nan 8.240 nan 0.000 0.486 160 G N 0.938 109.761 108.800 0.037 0.000 2.182 160 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.248 160 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.248 160 G C -0.002 174.786 174.900 -0.186 0.000 1.042 160 G CA 0.887 46.020 45.100 0.055 0.000 0.775 160 G HN 1.328 nan 8.290 nan 0.000 0.501 161 S N -0.393 115.209 115.700 -0.163 0.000 2.572 161 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 161 S C -0.535 174.008 174.600 -0.094 0.000 1.150 161 S CA 0.315 58.388 58.200 -0.212 0.000 0.944 161 S CB 1.408 64.517 63.200 -0.152 0.000 1.071 161 S HN 0.854 nan 8.310 nan 0.000 0.479 162 E N 2.623 122.760 120.200 -0.105 0.000 2.433 162 E HA 0.728 5.078 4.350 -0.000 0.000 0.273 162 E C -1.731 174.904 176.600 0.059 0.000 0.950 162 E CA -1.022 55.392 56.400 0.024 0.000 0.796 162 E CB 1.669 31.415 29.700 0.077 0.000 1.330 162 E HN 0.382 nan 8.360 nan 0.000 0.455 163 F N 1.579 121.464 119.950 -0.107 0.000 2.839 163 F HA 0.359 4.886 4.527 -0.000 0.000 0.344 163 F C -1.858 174.037 175.800 0.159 0.000 1.242 163 F CA -0.061 57.894 58.000 -0.074 0.000 1.091 163 F CB 1.172 40.167 39.000 -0.008 0.000 1.374 163 F HN 0.766 nan 8.300 nan 0.000 0.553 164 H N 2.023 121.022 119.070 -0.118 0.000 2.967 164 H HA 0.678 5.234 4.556 -0.000 0.000 0.318 164 H C 0.354 175.526 175.328 -0.259 0.000 1.375 164 H CA -1.541 54.418 56.048 -0.149 0.000 1.132 164 H CB 1.301 31.019 29.762 -0.074 0.000 1.848 164 H HN 0.894 nan 8.280 nan 0.000 0.524 165 G N -0.531 108.148 108.800 -0.202 0.000 2.157 165 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 165 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 165 G C -0.006 174.766 174.900 -0.213 0.000 0.979 165 G CA 0.178 45.178 45.100 -0.166 0.000 0.650 165 G HN 0.864 nan 8.290 nan 0.000 0.529 166 F N 0.374 120.185 119.950 -0.232 0.000 2.382 166 F HA 0.740 5.267 4.527 -0.000 0.000 0.331 166 F C -1.308 174.451 175.800 -0.068 0.000 1.121 166 F CA -3.236 54.661 58.000 -0.173 0.000 1.183 166 F CB -0.743 38.105 39.000 -0.254 0.000 1.207 166 F HN -0.042 nan 8.300 nan 0.000 0.555 167 P HA 0.208 nan 4.420 nan 0.000 0.268 167 P C -1.108 176.268 177.300 0.128 0.000 1.208 167 P CA -0.306 62.846 63.100 0.086 0.000 0.777 167 P CB 0.450 32.216 31.700 0.110 0.000 0.875 168 R N 1.807 122.336 120.500 0.048 0.000 2.407 168 R HA 0.252 4.592 4.340 -0.000 0.000 0.298 168 R C -0.327 176.003 176.300 0.050 0.000 1.166 168 R CA -0.651 55.488 56.100 0.065 0.000 1.006 168 R CB 0.845 31.138 30.300 -0.012 0.000 1.145 168 R HN 0.546 nan 8.270 nan 0.000 0.538 169 D N 1.157 121.605 120.400 0.080 0.000 2.539 169 D HA 0.040 4.680 4.640 -0.000 0.000 0.280 169 D C 0.901 177.188 176.300 -0.022 0.000 1.208 169 D CA -0.800 53.224 54.000 0.040 0.000 1.088 169 D CB 0.657 41.511 40.800 0.090 0.000 1.149 169 D HN 0.276 nan 8.370 nan 0.000 0.596 170 K N -1.300 119.010 120.400 -0.149 0.000 2.360 170 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 170 K C 0.522 176.895 176.600 -0.378 0.000 1.046 170 K CA 1.079 57.175 56.287 -0.317 0.000 0.945 170 K CB -0.467 31.730 32.500 -0.505 0.000 0.750 170 K HN 0.360 nan 8.250 nan 0.000 0.464 171 Y N 1.494 121.819 120.300 0.040 0.000 2.555 171 Y HA 0.216 4.766 4.550 -0.000 0.000 0.259 171 Y C -0.042 175.893 175.900 0.060 0.000 1.179 171 Y CA -0.407 57.719 58.100 0.042 0.000 1.230 171 Y CB 0.642 39.123 38.460 0.036 0.000 1.146 171 Y HN -0.116 nan 8.280 nan 0.000 0.526 172 T N 0.360 115.016 114.554 0.170 0.000 2.744 172 T HA 0.253 4.603 4.350 -0.000 0.000 0.291 172 T C 1.089 175.879 174.700 0.150 0.000 0.957 172 T CA 0.011 62.220 62.100 0.181 0.000 1.002 172 T CB 1.068 70.061 68.868 0.207 0.000 0.919 172 T HN 0.406 nan 8.240 nan 0.000 0.468 173 T N 0.460 115.107 114.554 0.156 0.000 2.986 173 T HA 0.217 4.567 4.350 -0.000 0.000 0.264 173 T C 0.523 175.319 174.700 0.160 0.000 0.964 173 T CA -0.475 61.701 62.100 0.127 0.000 0.895 173 T CB -0.103 68.819 68.868 0.090 0.000 1.163 173 T HN 0.322 nan 8.240 nan 0.000 0.517 174 L N 3.375 124.726 121.223 0.213 0.000 2.513 174 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 174 L C -0.048 177.041 176.870 0.365 0.000 1.187 174 L CA 0.325 55.317 54.840 0.253 0.000 0.895 174 L CB 0.218 42.392 42.059 0.193 0.000 1.147 174 L HN 0.265 nan 8.230 nan 0.000 0.483 175 Q N 4.382 124.354 119.800 0.287 0.000 2.261 175 Q HA 0.253 4.593 4.340 -0.000 0.000 0.252 175 Q C -0.413 175.792 176.000 0.341 0.000 0.915 175 Q CA -0.546 55.409 55.803 0.253 0.000 0.915 175 Q CB 1.062 29.898 28.738 0.162 0.000 1.204 175 Q HN 0.620 nan 8.270 nan 0.000 0.421 176 E N 0.987 121.346 120.200 0.265 0.000 2.422 176 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 176 E C -0.302 176.453 176.600 0.258 0.000 1.108 176 E CA 0.384 56.956 56.400 0.286 0.000 0.943 176 E CB 0.822 30.567 29.700 0.075 0.000 0.961 176 E HN 0.372 nan 8.360 nan 0.000 0.443 177 T N -0.728 114.011 114.554 0.309 0.000 2.853 177 T HA 0.269 4.619 4.350 -0.000 0.000 0.311 177 T C -0.102 174.776 174.700 0.296 0.000 1.307 177 T CA -0.374 61.879 62.100 0.255 0.000 1.019 177 T CB 1.500 70.508 68.868 0.235 0.000 1.264 177 T HN 0.558 nan 8.240 nan 0.000 0.497 178 T N -0.751 113.942 114.554 0.232 0.000 3.091 178 T HA 0.384 4.734 4.350 -0.000 0.000 0.277 178 T C -0.351 174.456 174.700 0.178 0.000 0.996 178 T CA -0.236 62.007 62.100 0.240 0.000 0.897 178 T CB 0.130 69.124 68.868 0.210 0.000 1.109 178 T HN 0.455 nan 8.240 nan 0.000 0.534 179 D N 1.449 121.944 120.400 0.158 0.000 2.354 179 D HA 0.310 4.950 4.640 -0.000 0.000 0.230 179 D C -0.524 175.868 176.300 0.153 0.000 1.361 179 D CA -0.398 53.685 54.000 0.138 0.000 0.992 179 D CB 1.475 42.355 40.800 0.133 0.000 1.409 179 D HN 0.653 nan 8.370 nan 0.000 0.573 180 R N 1.984 122.558 120.500 0.123 0.000 2.831 180 R HA 0.657 4.997 4.340 -0.000 0.000 0.266 180 R C -0.722 175.601 176.300 0.039 0.000 1.051 180 R CA -0.937 55.247 56.100 0.140 0.000 0.943 180 R CB 1.012 31.388 30.300 0.126 0.000 1.228 180 R HN 0.117 nan 8.270 nan 0.000 0.467 181 I N 1.217 121.773 120.570 -0.024 0.000 2.440 181 I HA 0.247 4.417 4.170 -0.000 0.000 0.294 181 I C -0.758 175.272 176.117 -0.146 0.000 0.995 181 I CA -1.086 60.092 61.300 -0.203 0.000 1.306 181 I CB 1.679 39.374 38.000 -0.508 0.000 1.407 181 I HN 0.409 nan 8.210 nan 0.000 0.501 182 L N 6.976 128.114 121.223 -0.141 0.000 2.377 182 L HA 0.685 5.025 4.340 -0.000 0.000 0.270 182 L C -0.587 176.290 176.870 0.012 0.000 0.991 182 L CA -0.116 54.687 54.840 -0.062 0.000 0.851 182 L CB 0.994 43.011 42.059 -0.071 0.000 1.218 182 L HN 0.608 nan 8.230 nan 0.000 0.420 183 A N 3.085 125.869 122.820 -0.059 0.000 2.365 183 A HA 0.916 5.236 4.320 -0.000 0.000 0.318 183 A C -0.428 177.108 177.584 -0.080 0.000 1.091 183 A CA -0.293 51.694 52.037 -0.084 0.000 0.763 183 A CB 1.739 20.625 19.000 -0.190 0.000 1.248 183 A HN 0.651 nan 8.150 nan 0.000 0.442 184 T N 0.086 114.554 114.554 -0.144 0.000 2.769 184 T HA 0.479 4.829 4.350 -0.000 0.000 0.306 184 T C -2.181 172.393 174.700 -0.211 0.000 1.400 184 T CA -0.570 61.431 62.100 -0.164 0.000 1.007 184 T CB 1.437 70.231 68.868 -0.124 0.000 1.392 184 T HN 0.545 nan 8.240 nan 0.000 0.500 185 D N 2.058 122.355 120.400 -0.173 0.000 2.414 185 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 185 D C -0.148 176.076 176.300 -0.128 0.000 1.070 185 D CA -0.144 53.765 54.000 -0.152 0.000 0.839 185 D CB 1.719 42.442 40.800 -0.129 0.000 1.079 185 D HN 0.333 nan 8.370 nan 0.000 0.521 186 V N 2.435 122.264 119.914 -0.142 0.000 2.425 186 V HA 0.077 4.197 4.120 -0.000 0.000 0.276 186 V C 0.483 176.561 176.094 -0.026 0.000 1.017 186 V CA 0.343 62.585 62.300 -0.097 0.000 1.062 186 V CB 0.124 31.878 31.823 -0.116 0.000 0.997 186 V HN 0.412 nan 8.190 nan 0.000 0.476 187 S N 4.419 120.116 115.700 -0.005 0.000 2.669 187 S HA 0.799 5.269 4.470 -0.000 0.000 0.315 187 S C -0.027 174.608 174.600 0.057 0.000 1.106 187 S CA -0.365 57.850 58.200 0.026 0.000 1.107 187 S CB 1.476 64.681 63.200 0.009 0.000 0.990 187 S HN 1.014 nan 8.310 nan 0.000 0.471 188 A N 3.786 126.674 122.820 0.113 0.000 2.449 188 A HA 0.886 5.206 4.320 -0.000 0.000 0.302 188 A C -0.721 176.979 177.584 0.193 0.000 1.048 188 A CA -0.934 51.214 52.037 0.186 0.000 0.708 188 A CB 1.423 20.579 19.000 0.261 0.000 1.274 188 A HN 0.706 nan 8.150 nan 0.000 0.410 189 R N 0.580 121.193 120.500 0.189 0.000 2.533 189 R HA 0.518 4.858 4.340 -0.000 0.000 0.288 189 R C -1.820 174.631 176.300 0.253 0.000 1.039 189 R CA -0.285 55.825 56.100 0.017 0.000 0.909 189 R CB 1.797 32.171 30.300 0.123 0.000 1.195 189 R HN 0.827 nan 8.270 nan 0.000 0.438 190 W N 1.517 122.853 121.300 0.060 0.000 2.702 190 W HA 0.592 5.252 4.660 -0.000 0.000 0.331 190 W C -0.595 175.832 176.519 -0.152 0.000 1.049 190 W CA -1.311 56.035 57.345 0.003 0.000 1.230 190 W CB 0.816 30.209 29.460 -0.112 0.000 1.408 190 W HN 0.262 nan 8.180 nan 0.000 0.492 191 R N 2.848 123.430 120.500 0.135 0.000 2.254 191 R HA 0.316 4.656 4.340 -0.000 0.000 0.318 191 R C -1.052 175.254 176.300 0.011 0.000 1.031 191 R CA -0.586 55.474 56.100 -0.067 0.000 0.905 191 R CB 0.481 30.779 30.300 -0.003 0.000 1.050 191 R HN 0.638 nan 8.270 nan 0.000 0.456 192 Y N 2.297 122.662 120.300 0.109 0.000 2.301 192 Y HA 0.070 4.620 4.550 -0.000 0.000 0.325 192 Y C 1.316 177.259 175.900 0.071 0.000 1.203 192 Y CA -0.528 57.659 58.100 0.145 0.000 1.255 192 Y CB 1.137 39.715 38.460 0.195 0.000 1.232 192 Y HN 0.660 nan 8.280 nan 0.000 0.501 193 N N -0.574 118.284 118.700 0.264 0.000 2.230 193 N HA 0.059 4.799 4.740 -0.000 0.000 0.202 193 N C -0.261 175.322 175.510 0.122 0.000 1.119 193 N CA 0.121 53.263 53.050 0.152 0.000 0.851 193 N CB 0.760 39.326 38.487 0.132 0.000 0.990 193 N HN 0.518 nan 8.380 nan 0.000 0.497 194 T N -0.759 113.874 114.554 0.133 0.000 2.957 194 T HA 0.137 4.487 4.350 -0.000 0.000 0.336 194 T C 0.533 175.261 174.700 0.046 0.000 1.462 194 T CA -0.644 61.495 62.100 0.065 0.000 1.073 194 T CB 1.553 70.431 68.868 0.016 0.000 1.319 194 T HN -0.023 nan 8.240 nan 0.000 0.485 195 V N 0.686 120.633 119.914 0.054 0.000 3.129 195 V HA 0.399 4.519 4.120 -0.000 0.000 0.259 195 V C 0.928 176.992 176.094 -0.050 0.000 1.116 195 V CA 0.654 63.020 62.300 0.109 0.000 1.127 195 V CB -0.378 31.526 31.823 0.136 0.000 0.742 195 V HN 0.768 nan 8.190 nan 0.000 0.474 196 E N 2.094 122.230 120.200 -0.107 0.000 2.222 196 E HA 0.359 4.709 4.350 -0.000 0.000 0.312 196 E C -0.546 175.862 176.600 -0.320 0.000 1.263 196 E CA 0.130 56.430 56.400 -0.167 0.000 1.356 196 E CB 0.462 30.107 29.700 -0.091 0.000 1.180 196 E HN 0.503 nan 8.360 nan 0.000 0.494 197 V N 1.143 120.667 119.914 -0.651 0.000 2.789 197 V HA 0.098 4.218 4.120 -0.000 0.000 0.311 197 V C 0.166 175.692 176.094 -0.948 0.000 1.073 197 V CA -1.060 60.725 62.300 -0.858 0.000 0.921 197 V CB 2.472 33.545 31.823 -1.251 0.000 1.009 197 V HN 0.221 nan 8.190 nan 0.000 0.426 198 D N 3.071 123.183 120.400 -0.481 0.000 2.551 198 D HA 0.138 4.778 4.640 -0.000 0.000 0.223 198 D C 0.991 177.196 176.300 -0.158 0.000 1.144 198 D CA -0.087 53.766 54.000 -0.246 0.000 1.025 198 D CB -0.006 40.739 40.800 -0.091 0.000 1.085 198 D HN 0.365 nan 8.370 nan 0.000 0.506 199 F N 0.979 120.931 119.950 0.004 0.000 2.085 199 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 199 F C 2.090 178.006 175.800 0.193 0.000 1.096 199 F CA 1.232 59.288 58.000 0.092 0.000 1.227 199 F CB -0.421 38.631 39.000 0.087 0.000 0.983 199 F HN 0.268 nan 8.300 nan 0.000 0.482 200 D N -0.224 120.369 120.400 0.322 0.000 2.117 200 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 200 D C 2.364 178.817 176.300 0.255 0.000 0.982 200 D CA 1.468 55.631 54.000 0.272 0.000 0.828 200 D CB -0.703 40.213 40.800 0.192 0.000 0.967 200 D HN 0.228 nan 8.370 nan 0.000 0.464 201 A N 0.479 123.403 122.820 0.173 0.000 1.902 201 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 201 A C 2.509 180.185 177.584 0.152 0.000 1.181 201 A CA 1.304 53.422 52.037 0.136 0.000 0.623 201 A CB -0.768 18.283 19.000 0.085 0.000 0.818 201 A HN 0.142 nan 8.150 nan 0.000 0.443 202 V N -1.330 118.675 119.914 0.152 0.000 2.295 202 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 202 V C 2.357 178.498 176.094 0.077 0.000 1.049 202 V CA 2.168 64.500 62.300 0.054 0.000 1.024 202 V CB -1.122 30.767 31.823 0.110 0.000 0.648 202 V HN 0.717 nan 8.190 nan 0.000 0.447 203 Y N 1.475 121.907 120.300 0.220 0.000 2.128 203 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 203 Y C 2.401 178.370 175.900 0.115 0.000 1.154 203 Y CA 1.940 60.213 58.100 0.288 0.000 1.149 203 Y CB -0.570 38.115 38.460 0.376 0.000 0.976 203 Y HN 0.149 nan 8.280 nan 0.000 0.505 204 A N -0.857 122.087 122.820 0.207 0.000 1.908 204 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 204 A C 2.498 180.053 177.584 -0.049 0.000 1.181 204 A CA 2.126 54.198 52.037 0.059 0.000 0.627 204 A CB -1.474 17.596 19.000 0.116 0.000 0.818 204 A HN 0.550 nan 8.150 nan 0.000 0.445 205 S N -0.758 114.938 115.700 -0.005 0.000 2.355 205 S HA -0.123 4.346 4.470 -0.000 0.000 0.222 205 S C 1.938 176.492 174.600 -0.076 0.000 1.031 205 S CA 1.611 59.823 58.200 0.019 0.000 0.993 205 S CB -0.583 62.744 63.200 0.212 0.000 0.859 205 S HN 0.291 nan 8.310 nan 0.000 0.453 206 V N 2.783 122.538 119.914 -0.264 0.000 2.287 206 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 206 V C 2.751 178.626 176.094 -0.364 0.000 1.053 206 V CA 2.408 64.428 62.300 -0.466 0.000 1.027 206 V CB -0.883 30.297 31.823 -1.072 0.000 0.646 206 V HN 0.549 nan 8.190 nan 0.000 0.447 207 R N 0.203 120.470 120.500 -0.388 0.000 2.096 207 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 207 R C 2.319 178.514 176.300 -0.174 0.000 1.139 207 R CA 2.093 58.011 56.100 -0.303 0.000 0.952 207 R CB -0.854 29.205 30.300 -0.403 0.000 0.854 207 R HN 0.535 nan 8.270 nan 0.000 0.436 208 G N 1.065 109.782 108.800 -0.139 0.000 2.421 208 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 208 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 208 G C 1.521 176.383 174.900 -0.064 0.000 1.171 208 G CA 0.801 45.853 45.100 -0.079 0.000 0.775 208 G HN 0.258 nan 8.290 nan 0.000 0.543 209 L N -0.040 121.137 121.223 -0.077 0.000 2.012 209 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 209 L C 2.967 179.804 176.870 -0.054 0.000 1.073 209 L CA 0.695 55.497 54.840 -0.063 0.000 0.748 209 L CB -0.443 41.573 42.059 -0.073 0.000 0.891 209 L HN 0.201 nan 8.230 nan 0.000 0.431 210 L N -0.992 120.183 121.223 -0.080 0.000 1.989 210 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 210 L C 2.582 179.461 176.870 0.015 0.000 1.071 210 L CA 1.046 55.860 54.840 -0.043 0.000 0.749 210 L CB -0.574 41.441 42.059 -0.073 0.000 0.890 210 L HN 0.215 nan 8.230 nan 0.000 0.431 211 L N 0.107 121.324 121.223 -0.010 0.000 2.012 211 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 211 L C 2.601 179.526 176.870 0.092 0.000 1.073 211 L CA 1.764 56.625 54.840 0.036 0.000 0.748 211 L CB -0.889 41.166 42.059 -0.007 0.000 0.891 211 L HN 0.216 nan 8.230 nan 0.000 0.431 212 K N -0.602 119.820 120.400 0.038 0.000 2.009 212 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 212 K C 2.084 178.706 176.600 0.037 0.000 1.049 212 K CA 1.562 57.867 56.287 0.030 0.000 0.929 212 K CB -0.184 32.316 32.500 0.001 0.000 0.714 212 K HN 0.272 nan 8.250 nan 0.000 0.440 213 A N 0.774 123.615 122.820 0.035 0.000 1.883 213 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 213 A C 2.053 179.663 177.584 0.042 0.000 1.186 213 A CA 1.606 53.659 52.037 0.027 0.000 0.624 213 A CB -0.929 18.080 19.000 0.016 0.000 0.822 213 A HN 0.567 nan 8.150 nan 0.000 0.444 214 F N 0.890 120.819 119.950 -0.035 0.000 2.134 214 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 214 F C 2.394 178.174 175.800 -0.033 0.000 1.097 214 F CA 1.472 59.450 58.000 -0.036 0.000 1.264 214 F CB -0.249 38.724 39.000 -0.044 0.000 1.001 214 F HN 0.235 nan 8.300 nan 0.000 0.479 215 A N -0.156 122.676 122.820 0.019 0.000 1.930 215 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 215 A C 2.011 179.539 177.584 -0.093 0.000 1.176 215 A CA 1.360 53.364 52.037 -0.055 0.000 0.632 215 A CB -0.573 18.477 19.000 0.083 0.000 0.819 215 A HN 0.552 nan 8.150 nan 0.000 0.445 216 E N -0.347 119.821 120.200 -0.054 0.000 2.400 216 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 216 E C -0.241 176.339 176.600 -0.033 0.000 1.012 216 E CA 0.176 56.556 56.400 -0.033 0.000 0.875 216 E CB 0.041 29.734 29.700 -0.012 0.000 0.859 216 E HN 0.331 nan 8.360 nan 0.000 0.498 217 T N 1.429 115.942 114.554 -0.067 0.000 2.737 217 T HA 0.036 4.386 4.350 -0.000 0.000 0.296 217 T C -0.399 174.270 174.700 -0.053 0.000 0.922 217 T CA -0.167 61.906 62.100 -0.044 0.000 1.079 217 T CB 0.245 69.080 68.868 -0.055 0.000 0.892 217 T HN 0.116 nan 8.240 nan 0.000 0.514 218 H N 2.940 121.972 119.070 -0.063 0.000 3.086 218 H HA 0.277 4.833 4.556 -0.000 0.000 0.265 218 H C 0.464 175.763 175.328 -0.049 0.000 1.092 218 H CA 0.120 56.135 56.048 -0.055 0.000 1.487 218 H CB 0.088 29.837 29.762 -0.021 0.000 1.514 218 H HN 0.473 nan 8.280 nan 0.000 0.497 219 S N 4.510 119.960 115.700 -0.416 0.000 2.528 219 S HA 0.147 4.617 4.470 -0.000 0.000 0.277 219 S C 1.049 175.470 174.600 -0.298 0.000 1.297 219 S CA -0.645 57.378 58.200 -0.296 0.000 1.052 219 S CB 0.206 63.255 63.200 -0.251 0.000 0.917 219 S HN 0.796 nan 8.310 nan 0.000 0.492 220 L N 3.633 124.775 121.223 -0.135 0.000 2.664 220 L HA 0.527 4.867 4.340 -0.000 0.000 0.233 220 L C 0.474 177.359 176.870 0.025 0.000 1.113 220 L CA -0.030 54.756 54.840 -0.090 0.000 0.896 220 L CB 0.202 42.239 42.059 -0.037 0.000 1.163 220 L HN 0.757 nan 8.230 nan 0.000 0.497 221 A N -0.652 122.186 122.820 0.029 0.000 2.592 221 A HA 0.220 4.540 4.320 -0.000 0.000 0.300 221 A C -0.067 177.513 177.584 -0.007 0.000 0.994 221 A CA -0.625 51.460 52.037 0.079 0.000 0.707 221 A CB 0.329 19.441 19.000 0.187 0.000 1.273 221 A HN -0.038 nan 8.150 nan 0.000 0.413 222 L N 0.336 121.525 121.223 -0.057 0.000 2.127 222 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 222 L C 2.427 179.307 176.870 0.016 0.000 1.089 222 L CA 2.205 57.028 54.840 -0.028 0.000 0.757 222 L CB -0.137 41.888 42.059 -0.057 0.000 0.899 222 L HN 1.038 nan 8.230 nan 0.000 0.434 223 Q N -0.670 119.142 119.800 0.021 0.000 2.096 223 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 223 Q C 2.097 178.145 176.000 0.081 0.000 0.982 223 Q CA 1.928 57.761 55.803 0.049 0.000 0.850 223 Q CB -0.216 28.550 28.738 0.047 0.000 0.901 223 Q HN 0.507 nan 8.270 nan 0.000 0.422 224 Q N -0.536 119.303 119.800 0.066 0.000 2.123 224 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 224 Q C 1.586 177.652 176.000 0.110 0.000 0.966 224 Q CA 1.576 57.431 55.803 0.086 0.000 0.845 224 Q CB 0.129 28.894 28.738 0.045 0.000 0.907 224 Q HN 0.395 nan 8.270 nan 0.000 0.439 225 T N 1.476 116.063 114.554 0.055 0.000 2.708 225 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 225 T C 1.751 176.504 174.700 0.088 0.000 1.037 225 T CA 1.576 63.700 62.100 0.039 0.000 1.146 225 T CB -0.245 68.619 68.868 -0.006 0.000 0.865 225 T HN 0.357 nan 8.240 nan 0.000 0.435 226 M N -0.046 119.614 119.600 0.101 0.000 2.108 226 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 226 M C 2.157 178.509 176.300 0.086 0.000 1.066 226 M CA 1.701 57.056 55.300 0.091 0.000 1.107 226 M CB -0.294 32.353 32.600 0.079 0.000 1.356 226 M HN 0.322 nan 8.290 nan 0.000 0.406 227 Y N 1.410 121.720 120.300 0.016 0.000 2.128 227 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 227 Y C 2.189 178.096 175.900 0.012 0.000 1.154 227 Y CA 2.126 60.233 58.100 0.012 0.000 1.149 227 Y CB -0.293 38.174 38.460 0.012 0.000 0.976 227 Y HN 0.294 nan 8.280 nan 0.000 0.505 228 E N -0.020 120.206 120.200 0.043 0.000 2.110 228 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 228 E C 2.230 178.779 176.600 -0.084 0.000 0.988 228 E CA 1.678 58.058 56.400 -0.034 0.000 0.804 228 E CB -0.432 29.295 29.700 0.046 0.000 0.745 228 E HN 0.620 nan 8.360 nan 0.000 0.458 229 M N -0.225 119.352 119.600 -0.039 0.000 2.067 229 M HA -0.080 4.400 4.480 -0.000 0.000 0.260 229 M C 2.388 178.634 176.300 -0.090 0.000 1.069 229 M CA 1.861 57.141 55.300 -0.033 0.000 1.117 229 M CB -0.553 32.060 32.600 0.021 0.000 1.334 229 M HN 0.135 nan 8.290 nan 0.000 0.407 230 G N -0.391 108.337 108.800 -0.121 0.000 2.432 230 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 230 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 230 G C 1.612 176.390 174.900 -0.203 0.000 1.135 230 G CA 0.698 45.712 45.100 -0.143 0.000 0.767 230 G HN 0.366 nan 8.290 nan 0.000 0.550 231 R N 0.370 120.678 120.500 -0.321 0.000 2.075 231 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 231 R C 2.902 179.108 176.300 -0.156 0.000 1.126 231 R CA 1.334 57.252 56.100 -0.302 0.000 0.963 231 R CB -0.336 29.725 30.300 -0.399 0.000 0.858 231 R HN 0.284 nan 8.270 nan 0.000 0.435 232 A N 0.110 122.855 122.820 -0.125 0.000 1.933 232 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 232 A C 2.203 179.742 177.584 -0.075 0.000 1.175 232 A CA 1.545 53.531 52.037 -0.086 0.000 0.628 232 A CB -0.396 18.563 19.000 -0.069 0.000 0.814 232 A HN 0.230 nan 8.150 nan 0.000 0.444 233 V N 0.479 120.345 119.914 -0.081 0.000 2.323 233 V HA -0.195 3.925 4.120 -0.000 0.000 0.244 233 V C 2.442 178.536 176.094 -0.001 0.000 1.041 233 V CA 1.559 63.831 62.300 -0.048 0.000 1.025 233 V CB -0.604 31.130 31.823 -0.148 0.000 0.656 233 V HN 0.498 nan 8.190 nan 0.000 0.451 234 I N 0.370 120.919 120.570 -0.035 0.000 2.163 234 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 234 I C 2.524 178.635 176.117 -0.009 0.000 1.085 234 I CA 1.788 63.085 61.300 -0.006 0.000 1.347 234 I CB -1.323 36.663 38.000 -0.023 0.000 1.044 234 I HN 0.457 nan 8.210 nan 0.000 0.408 235 E N 0.115 120.291 120.200 -0.041 0.000 2.153 235 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 235 E C 1.997 178.550 176.600 -0.077 0.000 0.988 235 E CA 1.668 58.039 56.400 -0.048 0.000 0.811 235 E CB -0.059 29.609 29.700 -0.053 0.000 0.746 235 E HN 0.474 nan 8.360 nan 0.000 0.466 236 T N -0.781 113.704 114.554 -0.115 0.000 3.009 236 T HA -0.005 4.345 4.350 -0.000 0.000 0.258 236 T C -0.064 174.370 174.700 -0.442 0.000 1.063 236 T CA 0.627 62.564 62.100 -0.272 0.000 1.139 236 T CB 0.039 68.705 68.868 -0.337 0.000 0.890 236 T HN 0.134 nan 8.240 nan 0.000 0.471 237 H N 0.369 119.414 119.070 -0.042 0.000 2.762 237 H HA 0.305 4.861 4.556 -0.000 0.000 0.310 237 H C -2.076 173.265 175.328 0.021 0.000 1.004 237 H CA -1.987 54.054 56.048 -0.012 0.000 1.267 237 H CB 1.687 31.443 29.762 -0.011 0.000 1.437 237 H HN -0.061 nan 8.280 nan 0.000 0.498 238 P HA -0.167 nan 4.420 nan 0.000 0.222 238 P C 1.199 178.571 177.300 0.120 0.000 1.147 238 P CA 0.874 64.023 63.100 0.082 0.000 0.790 238 P CB 0.470 32.196 31.700 0.043 0.000 0.780 239 E N -0.306 119.990 120.200 0.160 0.000 2.482 239 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 239 E C 0.460 177.248 176.600 0.314 0.000 1.047 239 E CA 0.442 56.956 56.400 0.191 0.000 0.869 239 E CB -0.427 29.349 29.700 0.128 0.000 0.836 239 E HN 0.323 nan 8.360 nan 0.000 0.520 240 I N 2.236 122.970 120.570 0.274 0.000 2.330 240 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 240 I C 0.281 176.503 176.117 0.175 0.000 1.001 240 I CA -0.518 60.933 61.300 0.252 0.000 1.193 240 I CB 1.387 39.494 38.000 0.178 0.000 1.345 240 I HN -0.270 nan 8.210 nan 0.000 0.461 241 D N 4.364 124.869 120.400 0.174 0.000 2.162 241 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 241 D C 0.323 176.708 176.300 0.142 0.000 0.967 241 D CA 1.256 55.343 54.000 0.145 0.000 0.840 241 D CB 0.470 41.357 40.800 0.146 0.000 0.972 241 D HN 0.735 nan 8.370 nan 0.000 0.482 242 E N -0.916 119.390 120.200 0.176 0.000 2.407 242 E HA 0.473 4.823 4.350 -0.000 0.000 0.279 242 E C -1.269 175.454 176.600 0.205 0.000 1.012 242 E CA -0.881 55.615 56.400 0.160 0.000 0.800 242 E CB 1.891 31.688 29.700 0.163 0.000 1.276 242 E HN -0.028 nan 8.360 nan 0.000 0.452 243 I N 0.758 121.406 120.570 0.130 0.000 2.534 243 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 243 I C -1.696 174.442 176.117 0.035 0.000 1.077 243 I CA -0.666 60.733 61.300 0.165 0.000 1.051 243 I CB 1.470 39.554 38.000 0.141 0.000 1.234 243 I HN 0.508 nan 8.210 nan 0.000 0.425 244 K N 8.086 128.477 120.400 -0.015 0.000 2.182 244 K HA 0.699 5.019 4.320 -0.000 0.000 0.262 244 K C -1.170 175.413 176.600 -0.029 0.000 0.957 244 K CA -0.665 55.537 56.287 -0.142 0.000 0.842 244 K CB 2.278 34.512 32.500 -0.443 0.000 1.099 244 K HN 0.560 nan 8.250 nan 0.000 0.438 245 M N 0.865 120.447 119.600 -0.029 0.000 2.518 245 M HA 0.268 4.748 4.480 -0.000 0.000 0.300 245 M C -0.868 175.427 176.300 -0.009 0.000 1.175 245 M CA -0.733 54.570 55.300 0.006 0.000 0.890 245 M CB 2.540 35.153 32.600 0.022 0.000 1.710 245 M HN 0.469 nan 8.290 nan 0.000 0.453 246 S N 3.432 119.133 115.700 0.000 0.000 2.774 246 S HA 0.691 5.161 4.470 -0.000 0.000 0.297 246 S C -1.518 173.082 174.600 0.000 0.000 1.143 246 S CA -0.682 57.518 58.200 0.001 0.000 1.090 246 S CB 0.427 63.630 63.200 0.005 0.000 1.019 246 S HN 0.660 nan 8.310 nan 0.000 0.482 247 L N 6.873 128.097 121.223 0.001 0.000 2.319 247 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 247 L C -2.342 174.524 176.870 -0.007 0.000 1.005 247 L CA -2.137 52.695 54.840 -0.013 0.000 0.828 247 L CB 2.240 44.294 42.059 -0.007 0.000 1.227 247 L HN 0.453 nan 8.230 nan 0.000 0.415 248 P HA 0.109 nan 4.420 nan 0.000 0.285 248 P C -1.028 176.223 177.300 -0.081 0.000 1.259 248 P CA -0.556 62.549 63.100 0.009 0.000 0.794 248 P CB 1.447 33.081 31.700 -0.110 0.000 0.940 249 N N 3.208 121.838 118.700 -0.117 0.000 2.602 249 N HA 0.047 4.787 4.740 -0.000 0.000 0.238 249 N C -0.237 174.988 175.510 -0.476 0.000 1.084 249 N CA -0.165 52.734 53.050 -0.252 0.000 0.952 249 N CB -0.114 38.223 38.487 -0.251 0.000 1.244 249 N HN 0.128 nan 8.380 nan 0.000 0.512 250 K N 3.149 123.376 120.400 -0.290 0.000 2.237 250 K HA 0.023 4.343 4.320 -0.000 0.000 0.283 250 K C -0.426 176.058 176.600 -0.193 0.000 1.080 250 K CA -0.197 55.936 56.287 -0.257 0.000 0.965 250 K CB -0.274 32.148 32.500 -0.130 0.000 1.098 250 K HN 0.593 nan 8.250 nan 0.000 0.434 251 H N 1.721 120.698 119.070 -0.156 0.000 3.004 251 H HA -0.012 4.544 4.556 -0.000 0.000 0.316 251 H C -0.401 174.622 175.328 -0.508 0.000 1.014 251 H CA 0.236 56.059 56.048 -0.375 0.000 1.454 251 H CB 0.219 29.601 29.762 -0.632 0.000 1.472 251 H HN 0.390 nan 8.280 nan 0.000 0.571 252 H N 3.215 122.092 119.070 -0.320 0.000 2.792 252 H HA 0.176 4.732 4.556 -0.000 0.000 0.298 252 H C -0.881 174.460 175.328 0.022 0.000 1.042 252 H CA -0.624 55.338 56.048 -0.142 0.000 1.300 252 H CB -0.092 29.574 29.762 -0.159 0.000 1.431 252 H HN 0.460 nan 8.280 nan 0.000 0.496 253 F N 2.588 122.721 119.950 0.305 0.000 2.445 253 F HA 0.087 4.614 4.527 -0.000 0.000 0.359 253 F C 0.460 176.431 175.800 0.284 0.000 1.101 253 F CA -0.825 57.357 58.000 0.302 0.000 1.177 253 F CB 0.472 39.640 39.000 0.280 0.000 1.110 253 F HN 0.366 nan 8.300 nan 0.000 0.522 254 L N 5.821 127.230 121.223 0.309 0.000 2.565 254 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 254 L C -0.215 176.672 176.870 0.029 0.000 1.137 254 L CA 0.184 54.959 54.840 -0.109 0.000 0.915 254 L CB -0.266 41.698 42.059 -0.157 0.000 1.232 254 L HN 0.340 nan 8.230 nan 0.000 0.473 255 V N 4.137 124.066 119.914 0.025 0.000 2.763 255 V HA -0.011 4.109 4.120 -0.000 0.000 0.306 255 V C 0.373 176.475 176.094 0.013 0.000 1.059 255 V CA -0.293 62.050 62.300 0.071 0.000 1.138 255 V CB 0.808 32.697 31.823 0.109 0.000 0.940 255 V HN 0.754 nan 8.190 nan 0.000 0.489 256 D N 3.588 123.986 120.400 -0.004 0.000 2.316 256 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 256 D C 0.443 176.660 176.300 -0.139 0.000 1.171 256 D CA 0.023 53.981 54.000 -0.070 0.000 0.856 256 D CB 0.875 41.617 40.800 -0.096 0.000 1.090 256 D HN 0.439 nan 8.370 nan 0.000 0.476 257 L N 3.189 124.338 121.223 -0.122 0.000 2.693 257 L HA 0.148 4.488 4.340 -0.000 0.000 0.235 257 L C 2.130 178.831 176.870 -0.281 0.000 1.127 257 L CA -0.186 54.570 54.840 -0.140 0.000 0.914 257 L CB -0.018 42.113 42.059 0.120 0.000 1.193 257 L HN 0.503 nan 8.230 nan 0.000 0.502 258 Q N 1.825 121.483 119.800 -0.238 0.000 2.112 258 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 258 Q C -0.639 175.193 176.000 -0.279 0.000 0.987 258 Q CA 1.964 57.656 55.803 -0.186 0.000 0.858 258 Q CB -0.623 28.034 28.738 -0.134 0.000 0.905 258 Q HN 0.276 nan 8.270 nan 0.000 0.420 259 P HA -0.159 nan 4.420 nan 0.000 0.220 259 P C -0.137 176.937 177.300 -0.376 0.000 1.144 259 P CA 1.275 64.069 63.100 -0.511 0.000 0.800 259 P CB -0.113 31.151 31.700 -0.727 0.000 0.772 260 F N -2.951 116.994 119.950 -0.007 0.000 2.639 260 F HA 0.430 4.957 4.527 -0.000 0.000 0.302 260 F C 1.580 177.378 175.800 -0.003 0.000 1.097 260 F CA -0.113 57.883 58.000 -0.005 0.000 1.294 260 F CB -0.218 38.779 39.000 -0.005 0.000 1.027 260 F HN -0.100 nan 8.300 nan 0.000 0.550 261 G N 0.891 109.730 108.800 0.064 0.000 2.143 261 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 261 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 261 G C -0.082 174.848 174.900 0.050 0.000 0.991 261 G CA 0.008 45.136 45.100 0.046 0.000 0.689 261 G HN 0.449 nan 8.290 nan 0.000 0.522 262 Q N -0.238 119.597 119.800 0.058 0.000 2.712 262 Q HA 0.645 4.985 4.340 -0.000 0.000 0.267 262 Q C -0.529 175.484 176.000 0.022 0.000 1.062 262 Q CA -0.607 55.230 55.803 0.056 0.000 0.888 262 Q CB 1.392 30.191 28.738 0.103 0.000 1.374 262 Q HN 0.400 nan 8.270 nan 0.000 0.498 263 D N -0.643 119.771 120.400 0.022 0.000 2.497 263 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 263 D C -0.914 175.390 176.300 0.007 0.000 1.039 263 D CA -0.731 53.272 54.000 0.005 0.000 1.052 263 D CB 0.988 41.792 40.800 0.006 0.000 1.344 263 D HN 0.362 nan 8.370 nan 0.000 0.553 264 N N 0.199 118.892 118.700 -0.012 0.000 2.707 264 N HA 0.253 4.993 4.740 -0.000 0.000 0.249 264 N C -2.639 172.846 175.510 -0.042 0.000 1.299 264 N CA -1.482 51.548 53.050 -0.034 0.000 0.769 264 N CB 1.347 39.794 38.487 -0.066 0.000 1.236 264 N HN 0.167 nan 8.380 nan 0.000 0.524 265 P HA 0.189 nan 4.420 nan 0.000 0.231 265 P C -0.779 176.538 177.300 0.027 0.000 1.756 265 P CA 0.026 63.133 63.100 0.012 0.000 0.990 265 P CB -0.509 31.207 31.700 0.028 0.000 1.973 266 N N 0.753 119.441 118.700 -0.020 0.000 2.754 266 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 266 N C 0.509 176.103 175.510 0.141 0.000 1.093 266 N CA 0.931 54.006 53.050 0.042 0.000 0.699 266 N CB -1.324 37.276 38.487 0.188 0.000 1.016 266 N HN 0.527 nan 8.380 nan 0.000 0.552 267 E N -0.701 119.475 120.200 -0.040 0.000 2.288 267 E HA 0.141 4.491 4.350 -0.000 0.000 0.200 267 E C 0.095 176.782 176.600 0.143 0.000 0.880 267 E CA 0.282 56.768 56.400 0.143 0.000 0.971 267 E CB 0.670 30.424 29.700 0.088 0.000 0.954 267 E HN 0.048 nan 8.360 nan 0.000 0.489 268 V N 2.890 122.733 119.914 -0.119 0.000 2.348 268 V HA 0.273 4.393 4.120 -0.000 0.000 0.270 268 V C -0.863 175.146 176.094 -0.142 0.000 1.037 268 V CA -0.153 62.149 62.300 0.003 0.000 0.872 268 V CB 0.060 31.900 31.823 0.029 0.000 1.002 268 V HN 0.051 nan 8.190 nan 0.000 0.464 269 F N 3.570 123.623 119.950 0.173 0.000 2.561 269 F HA 0.529 5.056 4.527 -0.000 0.000 0.321 269 F C -0.361 175.593 175.800 0.257 0.000 1.065 269 F CA -1.256 56.877 58.000 0.221 0.000 0.934 269 F CB 1.619 40.755 39.000 0.227 0.000 1.215 269 F HN 0.488 nan 8.300 nan 0.000 0.471 270 Y N 1.451 121.954 120.300 0.339 0.000 2.342 270 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 270 Y C -0.767 175.206 175.900 0.122 0.000 0.965 270 Y CA -1.125 57.105 58.100 0.217 0.000 1.159 270 Y CB 1.027 39.621 38.460 0.224 0.000 1.157 270 Y HN 0.734 nan 8.280 nan 0.000 0.486 271 A N 5.921 128.518 122.820 -0.373 0.000 2.391 271 A HA 0.689 5.009 4.320 -0.000 0.000 0.316 271 A C -0.051 177.051 177.584 -0.804 0.000 1.381 271 A CA -0.162 51.418 52.037 -0.762 0.000 0.998 271 A CB -0.697 17.923 19.000 -0.634 0.000 1.147 271 A HN 0.985 nan 8.150 nan 0.000 0.545 272 A N 2.418 124.714 122.820 -0.873 0.000 2.371 272 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 272 A C 0.521 177.988 177.584 -0.195 0.000 1.089 272 A CA -0.361 51.364 52.037 -0.520 0.000 0.794 272 A CB 0.239 19.166 19.000 -0.121 0.000 1.029 272 A HN 0.749 nan 8.150 nan 0.000 0.488 273 D N 0.725 121.095 120.400 -0.050 0.000 2.154 273 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 273 D C 0.496 176.854 176.300 0.097 0.000 0.977 273 D CA 1.276 55.269 54.000 -0.010 0.000 0.869 273 D CB 0.082 40.897 40.800 0.025 0.000 1.022 273 D HN 0.612 nan 8.370 nan 0.000 0.461 274 R N 0.410 121.009 120.500 0.163 0.000 2.771 274 R HA 0.473 4.813 4.340 -0.000 0.000 0.274 274 R C -2.176 174.243 176.300 0.199 0.000 0.987 274 R CA -1.295 54.950 56.100 0.242 0.000 0.908 274 R CB 2.090 32.515 30.300 0.208 0.000 1.213 274 R HN 0.070 nan 8.270 nan 0.000 0.468 275 P HA 0.260 nan 4.420 nan 0.000 0.279 275 P C -1.465 175.995 177.300 0.267 0.000 1.282 275 P CA -0.264 62.915 63.100 0.132 0.000 0.788 275 P CB 0.521 32.240 31.700 0.032 0.000 1.139 276 Y N -3.880 116.461 120.300 0.068 0.000 2.562 276 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 276 Y C -0.032 175.850 175.900 -0.030 0.000 1.045 276 Y CA -1.537 56.532 58.100 -0.053 0.000 1.028 276 Y CB 0.507 38.866 38.460 -0.168 0.000 1.297 276 Y HN 0.530 nan 8.280 nan 0.000 0.463 277 G N 1.564 110.365 108.800 0.001 0.000 2.432 277 G HA2 0.447 4.407 3.960 -0.000 0.000 0.257 277 G HA3 0.447 4.407 3.960 -0.000 0.000 0.257 277 G C -1.727 173.181 174.900 0.013 0.000 1.238 277 G CA -0.505 44.591 45.100 -0.006 0.000 0.838 277 G HN 0.726 nan 8.290 nan 0.000 0.547 278 L N 2.786 123.998 121.223 -0.018 0.000 2.377 278 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 278 L C -1.098 175.770 176.870 -0.003 0.000 0.991 278 L CA -0.770 54.085 54.840 0.025 0.000 0.851 278 L CB 1.415 43.482 42.059 0.013 0.000 1.218 278 L HN 0.309 nan 8.230 nan 0.000 0.420 279 I N 4.432 125.001 120.570 -0.001 0.000 2.339 279 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 279 I C -0.215 175.903 176.117 0.002 0.000 0.994 279 I CA -0.048 61.249 61.300 -0.006 0.000 1.191 279 I CB 1.497 39.490 38.000 -0.012 0.000 1.343 279 I HN 0.572 nan 8.210 nan 0.000 0.458 280 E N 5.139 125.337 120.200 -0.002 0.000 2.340 280 E HA 0.914 5.264 4.350 -0.000 0.000 0.273 280 E C -1.272 175.321 176.600 -0.012 0.000 0.891 280 E CA -1.218 55.176 56.400 -0.010 0.000 0.757 280 E CB 2.669 32.357 29.700 -0.020 0.000 1.231 280 E HN 0.600 nan 8.360 nan 0.000 0.439 281 A N 1.265 124.073 122.820 -0.020 0.000 2.597 281 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 281 A C -1.151 176.407 177.584 -0.043 0.000 1.057 281 A CA -0.784 51.244 52.037 -0.015 0.000 0.674 281 A CB 1.866 20.887 19.000 0.034 0.000 1.278 281 A HN 0.396 nan 8.150 nan 0.000 0.416 282 T N 2.507 117.029 114.554 -0.052 0.000 2.758 282 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 282 T C -0.300 174.393 174.700 -0.012 0.000 0.981 282 T CA -0.202 61.849 62.100 -0.082 0.000 0.965 282 T CB 0.407 69.193 68.868 -0.137 0.000 0.927 282 T HN 0.407 nan 8.240 nan 0.000 0.448 283 I N 4.350 124.914 120.570 -0.010 0.000 2.330 283 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 283 I C 0.488 176.612 176.117 0.012 0.000 1.025 283 I CA -0.549 60.751 61.300 -0.000 0.000 1.197 283 I CB 0.654 38.611 38.000 -0.071 0.000 1.358 283 I HN 0.612 nan 8.210 nan 0.000 0.467 284 Q N 4.768 124.589 119.800 0.035 0.000 2.252 284 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 284 Q C -0.111 175.920 176.000 0.052 0.000 1.020 284 Q CA -1.000 54.835 55.803 0.053 0.000 0.913 284 Q CB 2.286 31.061 28.738 0.062 0.000 1.286 284 Q HN 0.421 nan 8.270 nan 0.000 0.480 285 R N 1.362 121.900 120.500 0.064 0.000 2.229 285 R HA 0.097 4.437 4.340 -0.000 0.000 0.328 285 R C -0.518 175.818 176.300 0.061 0.000 1.009 285 R CA -0.218 55.917 56.100 0.058 0.000 0.864 285 R CB 0.856 31.196 30.300 0.066 0.000 1.085 285 R HN 0.642 nan 8.270 nan 0.000 0.453 286 E N 2.973 123.206 120.200 0.055 0.000 2.694 286 E HA -0.084 4.266 4.350 -0.000 0.000 0.250 286 E C 0.497 177.129 176.600 0.053 0.000 0.963 286 E CA 1.583 58.015 56.400 0.053 0.000 0.949 286 E CB 0.228 29.957 29.700 0.048 0.000 0.911 286 E HN 0.911 nan 8.360 nan 0.000 0.500 287 G N 3.220 112.053 108.800 0.055 0.000 2.345 287 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 287 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 287 G C 0.283 175.223 174.900 0.067 0.000 1.058 287 G CA 0.148 45.282 45.100 0.056 0.000 0.632 287 G HN 1.056 nan 8.290 nan 0.000 0.508 288 S N 1.339 117.085 115.700 0.076 0.000 2.559 288 S HA 0.339 4.809 4.470 -0.000 0.000 0.282 288 S C 0.650 175.314 174.600 0.106 0.000 1.336 288 S CA 0.750 59.007 58.200 0.095 0.000 1.037 288 S CB 1.020 64.282 63.200 0.105 0.000 0.853 288 S HN 0.927 nan 8.310 nan 0.000 0.523 289 R N 1.138 121.715 120.500 0.129 0.000 2.740 289 R HA 0.203 4.543 4.340 -0.000 0.000 0.263 289 R C 0.590 176.981 176.300 0.151 0.000 0.997 289 R CA 0.799 56.986 56.100 0.145 0.000 1.108 289 R CB -0.092 30.325 30.300 0.195 0.000 0.969 289 R HN 0.911 nan 8.270 nan 0.000 0.431 290 A N 2.136 125.035 122.820 0.130 0.000 2.631 290 A HA 0.303 4.623 4.320 -0.000 0.000 0.294 290 A C -0.028 177.628 177.584 0.121 0.000 1.156 290 A CA 0.471 52.575 52.037 0.112 0.000 0.963 290 A CB 0.068 19.112 19.000 0.073 0.000 1.202 290 A HN 0.905 nan 8.150 nan 0.000 0.523 291 D N -0.821 119.688 120.400 0.182 0.000 4.099 291 D HA 0.285 4.925 4.640 -0.000 0.000 0.262 291 D C -0.359 176.083 176.300 0.236 0.000 1.445 291 D CA -0.401 53.713 54.000 0.190 0.000 0.779 291 D CB -1.324 39.539 40.800 0.105 0.000 1.348 291 D HN 0.565 nan 8.370 nan 0.000 0.803 292 H N 0.486 119.722 119.070 0.278 0.000 2.972 292 H HA 0.311 4.867 4.556 -0.000 0.000 0.343 292 H C -1.522 173.879 175.328 0.121 0.000 1.054 292 H CA -0.071 56.077 56.048 0.166 0.000 1.412 292 H CB 1.676 31.496 29.762 0.096 0.000 1.385 292 H HN 0.090 nan 8.280 nan 0.000 0.600 293 P HA -0.151 nan 4.420 nan 0.000 0.219 293 P C 1.548 178.855 177.300 0.011 0.000 1.146 293 P CA 1.033 64.079 63.100 -0.090 0.000 0.808 293 P CB 0.110 31.694 31.700 -0.194 0.000 0.779 294 I N -2.047 118.581 120.570 0.097 0.000 2.567 294 I HA -0.162 4.008 4.170 -0.000 0.000 0.257 294 I C 1.035 177.016 176.117 -0.227 0.000 1.184 294 I CA 1.117 62.347 61.300 -0.117 0.000 1.451 294 I CB -0.129 37.691 38.000 -0.299 0.000 1.089 294 I HN 0.008 nan 8.210 nan 0.000 0.441 295 W N -0.156 121.197 121.300 0.087 0.000 3.180 295 W HA 0.048 4.708 4.660 -0.000 0.000 0.254 295 W C 1.805 178.334 176.519 0.016 0.000 1.318 295 W CA -0.261 57.106 57.345 0.037 0.000 1.608 295 W CB -0.018 29.469 29.460 0.045 0.000 1.124 295 W HN -0.007 nan 8.180 nan 0.000 0.694 296 S N 0.464 116.266 115.700 0.171 0.000 2.677 296 S HA 0.101 4.571 4.470 -0.000 0.000 0.246 296 S C 0.969 175.596 174.600 0.046 0.000 1.005 296 S CA 0.161 58.420 58.200 0.099 0.000 1.062 296 S CB -1.690 61.547 63.200 0.063 0.000 0.778 296 S HN 0.407 nan 8.310 nan 0.000 0.461 297 N N 0.000 118.728 118.700 0.046 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 297 N CB 0.000 38.495 38.487 0.014 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667