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 3lzg_1_J DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KYSEEAKLNR EE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.872 174.900 -0.046 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 L N 0.346 121.530 121.223 -0.065 0.000 1.989 2 L HA 0.216 4.556 4.340 -0.001 0.000 0.211 2 L C 2.546 179.195 176.870 -0.369 0.000 1.071 2 L CA 2.155 56.855 54.840 -0.233 0.000 0.749 2 L CB -0.654 41.209 42.059 -0.327 0.000 0.890 2 L HN 0.386 nan 8.230 nan 0.000 0.431 3 F N -0.666 119.268 119.950 -0.027 0.000 2.811 3 F HA 0.251 4.777 4.527 -0.001 0.000 0.301 3 F C 1.945 177.760 175.800 0.025 0.000 1.151 3 F CA 0.647 58.641 58.000 -0.010 0.000 1.412 3 F CB -0.517 38.463 39.000 -0.033 0.000 1.113 3 F HN 0.229 nan 8.300 nan 0.000 0.579 4 G N 0.105 108.953 108.800 0.079 0.000 2.245 4 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.264 4 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.264 4 G C 1.349 176.215 174.900 -0.056 0.000 0.985 4 G CA 0.552 45.702 45.100 0.083 0.000 0.625 4 G HN 0.561 nan 8.290 nan 0.000 0.536 5 A N 0.016 122.673 122.820 -0.272 0.000 1.850 5 A HA 0.570 4.889 4.320 -0.001 0.000 0.212 5 A C 1.304 178.499 177.584 -0.647 0.000 1.208 5 A CA 1.086 52.554 52.037 -0.947 0.000 0.609 5 A CB -0.085 18.506 19.000 -0.683 0.000 0.860 5 A HN 0.753 nan 8.150 nan 0.000 0.448 6 I N -0.074 120.287 120.570 -0.347 0.000 2.533 6 I HA 0.275 4.445 4.170 -0.001 0.000 0.284 6 I C 1.232 177.231 176.117 -0.196 0.000 1.109 6 I CA 0.579 61.726 61.300 -0.255 0.000 1.412 6 I CB 0.830 38.732 38.000 -0.164 0.000 1.396 6 I HN 0.592 nan 8.210 nan 0.000 0.543 7 A N 4.332 127.041 122.820 -0.186 0.000 2.826 7 A HA -0.165 4.155 4.320 -0.001 0.000 0.274 7 A C 0.796 178.310 177.584 -0.117 0.000 1.443 7 A CA 1.100 53.060 52.037 -0.129 0.000 0.833 7 A CB -2.103 16.843 19.000 -0.092 0.000 1.023 7 A HN 1.027 nan 8.150 nan 0.000 0.600 8 G N -1.348 107.351 108.800 -0.168 0.000 3.359 8 G HA2 0.530 4.489 3.960 -0.001 0.000 0.187 8 G HA3 0.530 4.489 3.960 -0.001 0.000 0.187 8 G C 0.695 175.533 174.900 -0.104 0.000 1.294 8 G CA 0.208 45.239 45.100 -0.116 0.000 0.769 8 G HN 1.063 nan 8.290 nan 0.000 0.733 9 F N 0.659 120.533 119.950 -0.127 0.000 2.171 9 F HA 0.312 4.839 4.527 -0.000 0.000 0.300 9 F C 1.134 176.830 175.800 -0.172 0.000 1.090 9 F CA 0.426 58.330 58.000 -0.160 0.000 1.293 9 F CB -0.422 38.451 39.000 -0.212 0.000 1.013 9 F HN -0.092 nan 8.300 nan 0.000 0.486 10 I N 1.885 122.114 120.570 -0.569 0.000 2.268 10 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 10 I C 1.276 177.215 176.117 -0.297 0.000 1.125 10 I CA -0.087 60.971 61.300 -0.403 0.000 1.236 10 I CB 0.489 38.172 38.000 -0.529 0.000 1.469 10 I HN 0.258 nan 8.210 nan 0.000 0.512 11 E N 3.818 123.920 120.200 -0.164 0.000 2.086 11 E HA -0.173 4.177 4.350 -0.001 0.000 0.205 11 E C 1.072 177.601 176.600 -0.118 0.000 1.027 11 E CA 1.392 57.725 56.400 -0.111 0.000 0.830 11 E CB 0.238 29.907 29.700 -0.051 0.000 0.751 11 E HN 0.793 nan 8.360 nan 0.000 0.456 12 G N -1.513 107.214 108.800 -0.122 0.000 3.015 12 G HA2 0.538 4.498 3.960 -0.001 0.000 0.281 12 G HA3 0.538 4.498 3.960 -0.001 0.000 0.281 12 G C -0.537 174.242 174.900 -0.201 0.000 1.386 12 G CA -0.224 44.807 45.100 -0.114 0.000 0.959 12 G HN 0.279 nan 8.290 nan 0.000 0.522 13 G N -1.825 106.887 108.800 -0.147 0.000 2.511 13 G HA2 0.503 4.463 3.960 -0.001 0.000 0.316 13 G HA3 0.503 4.463 3.960 -0.001 0.000 0.316 13 G C -1.302 173.598 174.900 0.001 0.000 1.210 13 G CA -0.589 44.402 45.100 -0.180 0.000 0.969 13 G HN 0.363 nan 8.290 nan 0.000 0.492 14 W N 0.841 122.121 121.300 -0.033 0.000 2.362 14 W HA 0.379 5.039 4.660 -0.001 0.000 0.316 14 W C 0.921 177.329 176.519 -0.185 0.000 1.024 14 W CA -1.067 56.224 57.345 -0.090 0.000 1.270 14 W CB 0.743 30.189 29.460 -0.024 0.000 1.273 14 W HN 0.602 nan 8.180 nan 0.000 0.424 15 T N -0.667 113.898 114.554 0.019 0.000 2.995 15 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 15 T C 1.940 176.528 174.700 -0.185 0.000 1.091 15 T CA 1.269 63.332 62.100 -0.062 0.000 1.128 15 T CB 0.105 68.951 68.868 -0.037 0.000 0.891 15 T HN 0.525 nan 8.240 nan 0.000 0.492 16 G N 0.745 109.275 108.800 -0.450 0.000 2.598 16 G HA2 0.079 4.038 3.960 -0.001 0.000 0.215 16 G HA3 0.079 4.038 3.960 -0.001 0.000 0.215 16 G C 0.707 175.219 174.900 -0.646 0.000 1.131 16 G CA -0.229 44.436 45.100 -0.726 0.000 0.785 16 G HN 0.493 nan 8.290 nan 0.000 0.539 17 M N 1.949 121.293 119.600 -0.428 0.000 3.028 17 M HA 0.332 4.812 4.480 -0.001 0.000 0.296 17 M C 0.622 176.919 176.300 -0.005 0.000 1.314 17 M CA -0.383 54.874 55.300 -0.072 0.000 1.383 17 M CB 0.952 33.677 32.600 0.209 0.000 1.128 17 M HN -0.079 nan 8.290 nan 0.000 0.544 18 V N 1.909 121.808 119.914 -0.025 0.000 2.719 18 V HA -0.145 3.975 4.120 -0.001 0.000 0.252 18 V C 1.552 177.645 176.094 -0.002 0.000 1.065 18 V CA 1.394 63.685 62.300 -0.015 0.000 1.086 18 V CB -0.503 31.306 31.823 -0.023 0.000 0.700 18 V HN 0.693 nan 8.190 nan 0.000 0.467 19 D N 1.041 121.454 120.400 0.021 0.000 2.158 19 D HA -0.033 4.607 4.640 -0.001 0.000 0.197 19 D C 1.048 177.347 176.300 -0.002 0.000 0.995 19 D CA 1.825 55.841 54.000 0.026 0.000 0.846 19 D CB 0.090 40.933 40.800 0.073 0.000 0.941 19 D HN 0.562 nan 8.370 nan 0.000 0.456 20 G N -1.973 106.831 108.800 0.006 0.000 2.490 20 G HA2 0.178 4.138 3.960 -0.001 0.000 0.308 20 G HA3 0.178 4.138 3.960 -0.001 0.000 0.308 20 G C -0.702 174.204 174.900 0.010 0.000 1.286 20 G CA -0.521 44.550 45.100 -0.049 0.000 0.825 20 G HN -0.094 nan 8.290 nan 0.000 0.479 21 W N -0.130 120.991 121.300 -0.297 0.000 2.441 21 W HA 0.278 4.937 4.660 -0.001 0.000 0.302 21 W C 0.265 176.422 176.519 -0.603 0.000 1.191 21 W CA 0.774 57.766 57.345 -0.590 0.000 1.327 21 W CB -0.428 28.449 29.460 -0.972 0.000 1.128 21 W HN 0.325 nan 8.180 nan 0.000 0.522 22 Y N -0.869 119.542 120.300 0.185 0.000 2.462 22 Y HA 0.709 5.259 4.550 -0.000 0.000 0.346 22 Y C 0.721 176.614 175.900 -0.011 0.000 0.976 22 Y CA -0.955 57.160 58.100 0.026 0.000 1.044 22 Y CB 1.249 39.695 38.460 -0.023 0.000 1.230 22 Y HN -0.078 nan 8.280 nan 0.000 0.455 23 G N 0.463 109.308 108.800 0.076 0.000 2.588 23 G HA2 0.552 4.511 3.960 -0.001 0.000 0.281 23 G HA3 0.552 4.511 3.960 -0.001 0.000 0.281 23 G C -2.376 172.499 174.900 -0.042 0.000 1.223 23 G CA -0.898 44.171 45.100 -0.051 0.000 0.871 23 G HN 0.399 nan 8.290 nan 0.000 0.492 24 Y N -0.771 119.867 120.300 0.565 0.000 2.457 24 Y HA 0.619 5.169 4.550 -0.001 0.000 0.343 24 Y C -0.579 175.458 175.900 0.228 0.000 0.994 24 Y CA -0.916 57.495 58.100 0.519 0.000 1.031 24 Y CB 2.286 40.930 38.460 0.307 0.000 1.246 24 Y HN 0.749 nan 8.280 nan 0.000 0.449 25 H N 2.623 121.681 119.070 -0.020 0.000 2.623 25 H HA 0.381 4.937 4.556 -0.001 0.000 0.299 25 H C -0.729 174.490 175.328 -0.182 0.000 1.052 25 H CA -0.762 54.935 56.048 -0.585 0.000 1.231 25 H CB 0.235 29.138 29.762 -1.430 0.000 1.389 25 H HN 0.809 nan 8.280 nan 0.000 0.469 26 H N 2.342 121.079 119.070 -0.555 0.000 2.496 26 H HA 0.495 5.051 4.556 -0.001 0.000 0.342 26 H C -0.792 174.272 175.328 -0.441 0.000 1.170 26 H CA -1.000 54.855 56.048 -0.322 0.000 1.274 26 H CB 1.325 30.986 29.762 -0.169 0.000 1.538 26 H HN 0.612 nan 8.280 nan 0.000 0.542 27 Q N 2.191 121.953 119.800 -0.062 0.000 2.334 27 Q HA 0.252 4.591 4.340 -0.001 0.000 0.249 27 Q C -1.744 174.291 176.000 0.059 0.000 0.909 27 Q CA -0.834 54.924 55.803 -0.075 0.000 0.823 27 Q CB 1.004 29.685 28.738 -0.095 0.000 1.353 27 Q HN 1.003 nan 8.270 nan 0.000 0.433 28 N N 0.786 119.523 118.700 0.061 0.000 3.167 28 N HA 0.292 5.031 4.740 -0.001 0.000 0.323 28 N C -0.087 175.420 175.510 -0.004 0.000 1.478 28 N CA -0.668 52.389 53.050 0.011 0.000 0.753 28 N CB 0.413 38.888 38.487 -0.021 0.000 1.721 28 N HN 0.296 nan 8.380 nan 0.000 0.618 29 E N -0.949 119.241 120.200 -0.017 0.000 2.338 29 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 29 E C 0.479 177.074 176.600 -0.008 0.000 1.007 29 E CA 0.925 57.317 56.400 -0.013 0.000 0.849 29 E CB -0.185 29.506 29.700 -0.015 0.000 0.774 29 E HN 0.668 nan 8.360 nan 0.000 0.506 30 Q N -0.026 119.773 119.800 -0.001 0.000 2.217 30 Q HA 0.271 4.611 4.340 -0.001 0.000 0.226 30 Q C 0.240 176.247 176.000 0.011 0.000 0.875 30 Q CA 0.212 56.018 55.803 0.005 0.000 0.974 30 Q CB 0.339 29.078 28.738 0.003 0.000 1.079 30 Q HN 0.042 nan 8.270 nan 0.000 0.463 31 G N 1.225 110.020 108.800 -0.009 0.000 2.663 31 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 31 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 31 G C -0.375 174.439 174.900 -0.143 0.000 1.246 31 G CA -0.343 44.726 45.100 -0.051 0.000 0.795 31 G HN 0.579 nan 8.290 nan 0.000 0.627 32 S N -0.168 115.381 115.700 -0.252 0.000 2.694 32 S HA 1.039 5.508 4.470 -0.001 0.000 0.278 32 S C 0.694 174.913 174.600 -0.635 0.000 1.152 32 S CA 0.417 58.294 58.200 -0.538 0.000 1.010 32 S CB 2.007 65.004 63.200 -0.338 0.000 1.104 32 S HN 2.852 nan 8.310 nan 0.000 0.547 33 G N -1.057 107.209 108.800 -0.889 0.000 2.329 33 G HA2 0.346 4.306 3.960 -0.001 0.000 0.308 33 G HA3 0.346 4.306 3.960 -0.001 0.000 0.308 33 G C -1.832 172.742 174.900 -0.543 0.000 1.587 33 G CA -1.078 43.708 45.100 -0.523 0.000 0.978 33 G HN 0.604 nan 8.290 nan 0.000 0.685 34 Y N -0.017 120.220 120.300 -0.105 0.000 2.354 34 Y HA 0.714 5.264 4.550 -0.000 0.000 0.322 34 Y C 0.844 176.788 175.900 0.073 0.000 1.253 34 Y CA 0.588 58.676 58.100 -0.021 0.000 1.272 34 Y CB 2.189 40.642 38.460 -0.012 0.000 1.255 34 Y HN 1.202 nan 8.280 nan 0.000 0.500 35 A N 0.942 123.967 122.820 0.342 0.000 2.547 35 A HA 0.717 5.036 4.320 -0.001 0.000 0.298 35 A C -1.405 176.388 177.584 0.349 0.000 1.062 35 A CA -0.458 51.761 52.037 0.304 0.000 0.748 35 A CB 0.225 19.400 19.000 0.291 0.000 1.288 35 A HN 0.903 nan 8.150 nan 0.000 0.396 36 A N 1.283 124.255 122.820 0.255 0.000 2.316 36 A HA 0.601 4.921 4.320 -0.001 0.000 0.284 36 A C -0.079 177.636 177.584 0.220 0.000 1.115 36 A CA -0.074 52.087 52.037 0.207 0.000 0.812 36 A CB 0.276 19.357 19.000 0.135 0.000 1.064 36 A HN 0.904 nan 8.150 nan 0.000 0.489 37 D N 2.115 122.614 120.400 0.164 0.000 2.359 37 D HA 0.252 4.892 4.640 -0.001 0.000 0.250 37 D C 1.039 177.450 176.300 0.185 0.000 1.264 37 D CA -0.029 54.105 54.000 0.224 0.000 0.911 37 D CB -0.044 40.850 40.800 0.157 0.000 1.056 37 D HN 0.430 nan 8.370 nan 0.000 0.499 38 L N 3.259 124.581 121.223 0.164 0.000 2.079 38 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 38 L C 2.423 179.360 176.870 0.111 0.000 1.081 38 L CA 1.057 55.965 54.840 0.113 0.000 0.752 38 L CB -0.324 41.790 42.059 0.092 0.000 0.896 38 L HN 0.486 nan 8.230 nan 0.000 0.433 39 K N 0.074 120.552 120.400 0.129 0.000 1.984 39 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 39 K C 2.436 179.126 176.600 0.149 0.000 1.046 39 K CA 1.716 58.075 56.287 0.120 0.000 0.934 39 K CB -0.036 32.529 32.500 0.109 0.000 0.717 39 K HN 0.350 nan 8.250 nan 0.000 0.438 40 S N 0.207 116.019 115.700 0.187 0.000 2.365 40 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 40 S C 2.052 176.877 174.600 0.375 0.000 1.039 40 S CA 2.052 60.401 58.200 0.247 0.000 1.033 40 S CB -1.065 62.274 63.200 0.232 0.000 0.887 40 S HN 0.281 nan 8.310 nan 0.000 0.447 41 T N 1.769 116.521 114.554 0.330 0.000 2.652 41 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 41 T C 2.000 176.774 174.700 0.123 0.000 1.039 41 T CA 1.830 64.053 62.100 0.205 0.000 1.153 41 T CB -0.580 68.314 68.868 0.043 0.000 0.863 41 T HN 0.413 nan 8.240 nan 0.000 0.428 42 Q N 1.350 121.202 119.800 0.087 0.000 2.084 42 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 42 Q C 1.982 178.041 176.000 0.099 0.000 0.978 42 Q CA 1.726 57.558 55.803 0.048 0.000 0.844 42 Q CB -0.608 28.152 28.738 0.037 0.000 0.898 42 Q HN 0.674 nan 8.270 nan 0.000 0.426 43 N N -0.584 118.209 118.700 0.155 0.000 2.025 43 N HA -0.197 4.542 4.740 -0.001 0.000 0.194 43 N C 1.694 177.361 175.510 0.262 0.000 1.044 43 N CA 1.144 54.301 53.050 0.178 0.000 0.851 43 N CB -0.341 38.254 38.487 0.179 0.000 1.036 43 N HN 0.326 nan 8.380 nan 0.000 0.422 44 A N 1.620 124.690 122.820 0.417 0.000 1.917 44 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 44 A C 2.128 180.080 177.584 0.612 0.000 1.182 44 A CA 1.186 53.632 52.037 0.682 0.000 0.633 44 A CB -0.606 18.979 19.000 0.974 0.000 0.819 44 A HN 0.218 nan 8.150 nan 0.000 0.448 45 I N 0.407 121.143 120.570 0.276 0.000 2.226 45 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 45 I C 1.747 177.900 176.117 0.061 0.000 1.100 45 I CA 1.694 62.979 61.300 -0.025 0.000 1.374 45 I CB -1.298 36.530 38.000 -0.287 0.000 1.057 45 I HN 0.347 nan 8.210 nan 0.000 0.413 46 D N 0.660 121.108 120.400 0.080 0.000 2.084 46 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 46 D C 2.033 178.371 176.300 0.063 0.000 0.985 46 D CA 1.017 55.051 54.000 0.057 0.000 0.826 46 D CB -0.362 40.471 40.800 0.054 0.000 0.978 46 D HN 0.394 nan 8.370 nan 0.000 0.456 47 E N 0.375 120.627 120.200 0.087 0.000 2.097 47 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 47 E C 2.194 178.768 176.600 -0.043 0.000 1.000 47 E CA 0.648 57.051 56.400 0.004 0.000 0.804 47 E CB -0.013 29.677 29.700 -0.018 0.000 0.740 47 E HN 0.260 nan 8.360 nan 0.000 0.454 48 I N 1.127 121.734 120.570 0.062 0.000 2.315 48 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 48 I C 2.351 178.512 176.117 0.074 0.000 1.117 48 I CA 1.227 62.579 61.300 0.088 0.000 1.404 48 I CB -1.421 36.778 38.000 0.332 0.000 1.071 48 I HN 0.082 nan 8.210 nan 0.000 0.419 49 T N 0.842 115.440 114.554 0.073 0.000 2.720 49 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 49 T C 1.745 176.456 174.700 0.018 0.000 1.037 49 T CA 1.962 64.086 62.100 0.040 0.000 1.144 49 T CB -0.480 68.401 68.868 0.023 0.000 0.864 49 T HN 0.322 nan 8.240 nan 0.000 0.444 50 N N 0.880 119.584 118.700 0.008 0.000 2.018 50 N HA -0.172 4.568 4.740 -0.001 0.000 0.196 50 N C 1.803 177.306 175.510 -0.011 0.000 1.043 50 N CA 1.732 54.779 53.050 -0.004 0.000 0.856 50 N CB -0.164 38.316 38.487 -0.012 0.000 1.042 50 N HN 0.389 nan 8.380 nan 0.000 0.423 51 K N -0.032 120.350 120.400 -0.029 0.000 2.052 51 K HA -0.197 4.123 4.320 -0.001 0.000 0.215 51 K C 1.716 178.310 176.600 -0.010 0.000 1.053 51 K CA 1.934 58.200 56.287 -0.035 0.000 0.934 51 K CB -0.408 32.049 32.500 -0.073 0.000 0.717 51 K HN 0.084 nan 8.250 nan 0.000 0.450 52 V N 1.878 121.796 119.914 0.006 0.000 2.295 52 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 52 V C 2.016 178.115 176.094 0.009 0.000 1.049 52 V CA 2.151 64.461 62.300 0.016 0.000 1.024 52 V CB -0.761 31.082 31.823 0.032 0.000 0.648 52 V HN 0.441 nan 8.190 nan 0.000 0.447 53 N N 0.156 118.860 118.700 0.007 0.000 2.223 53 N HA -0.117 4.623 4.740 -0.001 0.000 0.185 53 N C 2.059 177.570 175.510 0.002 0.000 1.016 53 N CA 1.621 54.672 53.050 0.003 0.000 0.863 53 N CB -0.393 38.095 38.487 0.003 0.000 0.983 53 N HN 0.387 nan 8.380 nan 0.000 0.429 54 S N 0.022 115.723 115.700 0.001 0.000 2.383 54 S HA -0.002 4.468 4.470 -0.001 0.000 0.227 54 S C 2.131 176.736 174.600 0.008 0.000 1.026 54 S CA 0.456 58.658 58.200 0.003 0.000 0.981 54 S CB -0.007 63.192 63.200 -0.002 0.000 0.818 54 S HN 0.090 nan 8.310 nan 0.000 0.472 55 V N 1.582 121.500 119.914 0.008 0.000 2.548 55 V HA -0.068 4.052 4.120 -0.001 0.000 0.249 55 V C 1.928 178.028 176.094 0.010 0.000 1.055 55 V CA 1.278 63.587 62.300 0.015 0.000 1.065 55 V CB -0.525 31.306 31.823 0.014 0.000 0.681 55 V HN 0.434 nan 8.190 nan 0.000 0.462 56 I N -0.068 120.503 120.570 0.002 0.000 2.277 56 I HA -0.141 4.029 4.170 -0.001 0.000 0.243 56 I C 2.425 178.535 176.117 -0.012 0.000 1.094 56 I CA 1.374 62.668 61.300 -0.009 0.000 1.393 56 I CB -0.202 37.792 38.000 -0.009 0.000 1.078 56 I HN 0.315 nan 8.210 nan 0.000 0.417 57 E N 0.541 120.738 120.200 -0.005 0.000 2.285 57 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 57 E C 1.539 178.139 176.600 0.000 0.000 0.997 57 E CA 0.395 56.792 56.400 -0.005 0.000 0.845 57 E CB 0.132 29.831 29.700 -0.002 0.000 0.782 57 E HN 0.205 nan 8.360 nan 0.000 0.491 58 K N 0.294 120.700 120.400 0.009 0.000 2.555 58 K HA -0.003 4.317 4.320 -0.001 0.000 0.193 58 K C 1.622 178.239 176.600 0.029 0.000 1.032 58 K CA 0.405 56.705 56.287 0.022 0.000 1.004 58 K CB 0.005 32.524 32.500 0.031 0.000 0.804 58 K HN 0.161 nan 8.250 nan 0.000 0.496 59 M N 1.079 120.683 119.600 0.006 0.000 2.095 59 M HA -0.122 4.358 4.480 -0.001 0.000 0.257 59 M C 1.045 177.330 176.300 -0.024 0.000 1.089 59 M CA 1.713 57.001 55.300 -0.020 0.000 1.138 59 M CB -0.461 32.088 32.600 -0.085 0.000 1.303 59 M HN 0.263 nan 8.290 nan 0.000 0.422 60 N N -0.630 118.050 118.700 -0.033 0.000 3.921 60 N HA -0.248 4.492 4.740 -0.001 0.000 0.220 60 N C -0.560 174.925 175.510 -0.042 0.000 0.235 60 N CA 4.042 57.076 53.050 -0.026 0.000 2.805 60 N CB -1.462 37.022 38.487 -0.006 0.000 1.351 60 N HN 1.205 nan 8.380 nan 0.000 0.341 61 T N -3.643 110.889 114.554 -0.037 0.000 0.541 61 T HA -0.093 4.256 4.350 -0.001 0.000 0.774 61 T C -0.607 174.083 174.700 -0.016 0.000 0.992 61 T CA 1.125 63.197 62.100 -0.047 0.000 4.077 61 T CB -1.045 67.760 68.868 -0.106 0.000 2.303 61 T HN 0.728 nan 8.240 nan 0.000 0.398 62 Q N 1.346 121.148 119.800 0.003 0.000 2.221 62 Q HA 0.740 5.080 4.340 -0.001 0.000 0.242 62 Q C 0.218 176.261 176.000 0.070 0.000 0.940 62 Q CA -0.892 54.943 55.803 0.052 0.000 0.896 62 Q CB 0.550 29.327 28.738 0.064 0.000 1.226 62 Q HN 0.688 nan 8.270 nan 0.000 0.463 63 F N 1.186 121.128 119.950 -0.014 0.000 2.602 63 F HA 0.098 4.624 4.527 -0.001 0.000 0.385 63 F C -0.392 175.405 175.800 -0.006 0.000 1.063 63 F CA 0.864 58.857 58.000 -0.012 0.000 1.233 63 F CB 0.319 39.314 39.000 -0.008 0.000 1.067 63 F HN 0.351 nan 8.300 nan 0.000 0.564 64 T N 5.249 119.627 114.554 -0.292 0.000 2.906 64 T HA 0.610 4.960 4.350 -0.001 0.000 0.295 64 T C 0.389 174.947 174.700 -0.237 0.000 1.075 64 T CA -0.124 61.899 62.100 -0.127 0.000 1.005 64 T CB 1.812 70.626 68.868 -0.089 0.000 1.136 64 T HN 0.613 nan 8.240 nan 0.000 0.498 65 A N 0.797 123.588 122.820 -0.048 0.000 2.085 65 A HA 0.493 4.813 4.320 -0.001 0.000 0.208 65 A C 1.701 179.269 177.584 -0.026 0.000 1.191 65 A CA 0.853 52.872 52.037 -0.031 0.000 0.799 65 A CB -0.469 18.562 19.000 0.052 0.000 0.877 65 A HN 0.924 nan 8.150 nan 0.000 0.473 66 V N -0.928 118.989 119.914 0.005 0.000 0.595 66 V HA -0.343 3.777 4.120 -0.001 0.000 0.092 66 V C 1.648 177.766 176.094 0.040 0.000 1.786 66 V CA 1.653 63.974 62.300 0.035 0.000 3.384 66 V CB -2.274 29.562 31.823 0.022 0.000 0.670 66 V HN 1.147 nan 8.190 nan 0.000 0.691 67 G N 2.154 110.962 108.800 0.012 0.000 2.562 67 G HA2 0.379 4.339 3.960 -0.001 0.000 0.233 67 G HA3 0.379 4.339 3.960 -0.001 0.000 0.233 67 G C -0.358 174.522 174.900 -0.033 0.000 1.266 67 G CA 0.512 45.612 45.100 -0.001 0.000 0.852 67 G HN 0.569 nan 8.290 nan 0.000 0.581 68 K N 1.053 121.402 120.400 -0.086 0.000 2.527 68 K HA 0.302 4.622 4.320 -0.001 0.000 0.260 68 K C -0.822 175.486 176.600 -0.488 0.000 0.937 68 K CA -0.608 55.501 56.287 -0.297 0.000 0.826 68 K CB 2.792 35.131 32.500 -0.268 0.000 1.359 68 K HN 0.690 nan 8.250 nan 0.000 0.434 69 E N 1.608 121.404 120.200 -0.673 0.000 2.171 69 E HA 0.524 4.874 4.350 -0.001 0.000 0.271 69 E C -1.040 175.083 176.600 -0.794 0.000 0.916 69 E CA -0.603 55.490 56.400 -0.513 0.000 0.774 69 E CB 1.225 30.785 29.700 -0.232 0.000 1.128 69 E HN 0.199 nan 8.360 nan 0.000 0.403 70 F N 1.485 121.451 119.950 0.028 0.000 2.576 70 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 70 F C 0.402 176.230 175.800 0.047 0.000 1.078 70 F CA -1.263 56.755 58.000 0.031 0.000 0.921 70 F CB 1.263 40.277 39.000 0.022 0.000 1.232 70 F HN 0.406 nan 8.300 nan 0.000 0.459 71 N N -0.031 118.820 118.700 0.251 0.000 2.405 71 N HA 0.101 4.840 4.740 -0.001 0.000 0.269 71 N C 1.104 176.758 175.510 0.241 0.000 1.249 71 N CA -0.291 52.894 53.050 0.226 0.000 0.974 71 N CB 0.105 38.731 38.487 0.231 0.000 1.204 71 N HN 0.680 nan 8.380 nan 0.000 0.565 72 H N -0.365 118.739 119.070 0.057 0.000 2.422 72 H HA -0.082 4.473 4.556 -0.001 0.000 0.298 72 H C 0.914 176.260 175.328 0.031 0.000 1.098 72 H CA 1.374 57.447 56.048 0.041 0.000 1.315 72 H CB -0.581 29.198 29.762 0.028 0.000 1.382 72 H HN 0.509 nan 8.280 nan 0.000 0.523 73 L N 0.925 121.919 121.223 -0.381 0.000 2.672 73 L HA 0.169 4.509 4.340 -0.001 0.000 0.236 73 L C 0.381 177.187 176.870 -0.106 0.000 1.186 73 L CA 0.326 54.992 54.840 -0.292 0.000 0.977 73 L CB 0.041 41.897 42.059 -0.337 0.000 1.203 73 L HN 0.214 nan 8.230 nan 0.000 0.448 74 E N -0.408 119.771 120.200 -0.035 0.000 2.995 74 E HA 0.013 4.362 4.350 -0.001 0.000 0.203 74 E C 0.958 177.498 176.600 -0.099 0.000 0.980 74 E CA -0.159 56.223 56.400 -0.031 0.000 1.172 74 E CB 0.755 30.511 29.700 0.095 0.000 1.088 74 E HN 0.041 nan 8.360 nan 0.000 0.463 75 K N 1.413 121.767 120.400 -0.077 0.000 2.147 75 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 75 K C 1.730 178.249 176.600 -0.135 0.000 1.049 75 K CA 1.370 57.609 56.287 -0.080 0.000 0.936 75 K CB 0.166 32.642 32.500 -0.041 0.000 0.722 75 K HN 0.062 nan 8.250 nan 0.000 0.446 76 R N 0.251 120.665 120.500 -0.144 0.000 2.061 76 R HA -0.010 4.329 4.340 -0.001 0.000 0.230 76 R C 2.412 178.573 176.300 -0.233 0.000 1.140 76 R CA 1.891 57.901 56.100 -0.150 0.000 0.940 76 R CB -0.769 29.463 30.300 -0.112 0.000 0.839 76 R HN 0.374 nan 8.270 nan 0.000 0.429 77 I N -0.644 119.731 120.570 -0.325 0.000 2.335 77 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 77 I C 2.225 177.843 176.117 -0.831 0.000 1.129 77 I CA 1.619 62.625 61.300 -0.491 0.000 1.402 77 I CB -0.463 37.267 38.000 -0.451 0.000 1.069 77 I HN 0.211 nan 8.210 nan 0.000 0.424 78 E N 1.803 121.445 120.200 -0.931 0.000 2.077 78 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 78 E C 1.875 178.324 176.600 -0.250 0.000 0.989 78 E CA 1.502 57.498 56.400 -0.672 0.000 0.800 78 E CB 0.058 29.613 29.700 -0.242 0.000 0.746 78 E HN 0.547 nan 8.360 nan 0.000 0.452 79 N N 0.668 119.246 118.700 -0.204 0.000 2.171 79 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 79 N C 1.844 177.285 175.510 -0.114 0.000 1.021 79 N CA 0.684 53.664 53.050 -0.116 0.000 0.854 79 N CB -0.429 38.002 38.487 -0.093 0.000 0.994 79 N HN 0.187 nan 8.380 nan 0.000 0.426 80 L N 1.576 122.709 121.223 -0.149 0.000 2.042 80 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 80 L C 1.751 178.563 176.870 -0.098 0.000 1.076 80 L CA 1.797 56.565 54.840 -0.120 0.000 0.749 80 L CB -1.156 40.828 42.059 -0.125 0.000 0.893 80 L HN 0.135 nan 8.230 nan 0.000 0.432 81 N N -0.470 118.174 118.700 -0.093 0.000 2.120 81 N HA -0.257 4.483 4.740 -0.001 0.000 0.188 81 N C 2.011 177.527 175.510 0.009 0.000 1.024 81 N CA 1.669 54.726 53.050 0.012 0.000 0.852 81 N CB -0.253 38.338 38.487 0.172 0.000 1.003 81 N HN 0.414 nan 8.380 nan 0.000 0.424 82 K N 0.728 121.126 120.400 -0.003 0.000 2.026 82 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 82 K C 1.981 178.560 176.600 -0.035 0.000 1.048 82 K CA 1.358 57.645 56.287 0.002 0.000 0.929 82 K CB -0.184 32.316 32.500 0.001 0.000 0.713 82 K HN 0.157 nan 8.250 nan 0.000 0.439 83 K N 0.438 120.798 120.400 -0.066 0.000 2.113 83 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 83 K C 1.848 178.351 176.600 -0.162 0.000 1.047 83 K CA 1.514 57.745 56.287 -0.095 0.000 0.928 83 K CB 0.003 32.445 32.500 -0.096 0.000 0.716 83 K HN -0.008 nan 8.250 nan 0.000 0.446 84 V N 1.735 121.531 119.914 -0.196 0.000 2.237 84 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 84 V C 1.872 177.707 176.094 -0.432 0.000 1.046 84 V CA 2.162 64.225 62.300 -0.396 0.000 1.007 84 V CB -0.539 31.117 31.823 -0.278 0.000 0.638 84 V HN 0.413 nan 8.190 nan 0.000 0.445 85 D N 0.087 120.420 120.400 -0.112 0.000 2.092 85 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 85 D C 2.018 178.361 176.300 0.073 0.000 0.994 85 D CA 1.639 55.673 54.000 0.058 0.000 0.828 85 D CB -0.441 40.409 40.800 0.085 0.000 0.963 85 D HN 0.427 nan 8.370 nan 0.000 0.450 86 D N -0.112 120.298 120.400 0.016 0.000 2.144 86 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 86 D C 2.056 178.371 176.300 0.025 0.000 0.984 86 D CA 1.132 55.150 54.000 0.030 0.000 0.834 86 D CB -0.173 40.631 40.800 0.006 0.000 0.955 86 D HN 0.252 nan 8.370 nan 0.000 0.465 87 G N 0.270 109.035 108.800 -0.059 0.000 2.402 87 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 87 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 87 G C 1.393 176.328 174.900 0.059 0.000 1.162 87 G CA 0.107 45.165 45.100 -0.070 0.000 0.777 87 G HN 0.123 nan 8.290 nan 0.000 0.539 88 F N 0.624 120.620 119.950 0.076 0.000 2.102 88 F HA 0.015 4.542 4.527 -0.001 0.000 0.298 88 F C 2.485 178.412 175.800 0.211 0.000 1.105 88 F CA 0.491 58.576 58.000 0.141 0.000 1.239 88 F CB -1.117 38.010 39.000 0.211 0.000 0.991 88 F HN 0.139 nan 8.300 nan 0.000 0.474 89 L N 0.488 121.931 121.223 0.368 0.000 2.012 89 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 89 L C 1.987 178.993 176.870 0.227 0.000 1.073 89 L CA 2.057 57.062 54.840 0.275 0.000 0.748 89 L CB -1.054 41.110 42.059 0.176 0.000 0.891 89 L HN -0.014 nan 8.230 nan 0.000 0.431 90 D N -0.210 120.286 120.400 0.160 0.000 2.117 90 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 90 D C 2.300 178.679 176.300 0.132 0.000 0.987 90 D CA 1.991 56.062 54.000 0.120 0.000 0.829 90 D CB -0.149 40.684 40.800 0.055 0.000 0.961 90 D HN 0.487 nan 8.370 nan 0.000 0.460 91 I N -0.395 120.232 120.570 0.095 0.000 2.113 91 I HA -0.236 3.934 4.170 -0.001 0.000 0.238 91 I C 2.362 178.469 176.117 -0.016 0.000 1.070 91 I CA 1.104 62.393 61.300 -0.017 0.000 1.332 91 I CB -0.343 37.562 38.000 -0.159 0.000 1.044 91 I HN 0.065 nan 8.210 nan 0.000 0.402 92 W N 0.726 122.092 121.300 0.110 0.000 2.338 92 W HA -0.205 4.455 4.660 0.000 0.000 0.304 92 W C 2.798 179.355 176.519 0.064 0.000 1.212 92 W CA 1.328 58.714 57.345 0.067 0.000 1.264 92 W CB -0.742 28.744 29.460 0.044 0.000 1.142 92 W HN 0.023 nan 8.180 nan 0.000 0.512 93 T N -0.693 114.039 114.554 0.297 0.000 2.674 93 T HA -0.302 4.047 4.350 -0.001 0.000 0.265 93 T C 1.359 176.157 174.700 0.164 0.000 1.039 93 T CA 1.641 63.861 62.100 0.199 0.000 1.150 93 T CB -0.809 68.162 68.868 0.172 0.000 0.864 93 T HN 0.155 nan 8.240 nan 0.000 0.427 94 Y N 2.223 122.562 120.300 0.065 0.000 2.181 94 Y HA -0.121 4.428 4.550 -0.001 0.000 0.288 94 Y C 2.103 178.018 175.900 0.026 0.000 1.146 94 Y CA 1.332 59.451 58.100 0.032 0.000 1.164 94 Y CB -0.507 37.958 38.460 0.008 0.000 0.982 94 Y HN 0.314 nan 8.280 nan 0.000 0.515 95 N N -0.266 118.463 118.700 0.048 0.000 2.092 95 N HA -0.151 4.588 4.740 -0.001 0.000 0.189 95 N C 2.063 177.568 175.510 -0.009 0.000 1.040 95 N CA 0.828 53.864 53.050 -0.024 0.000 0.845 95 N CB -0.401 38.065 38.487 -0.035 0.000 1.017 95 N HN 0.378 nan 8.380 nan 0.000 0.426 96 A N 1.534 124.415 122.820 0.102 0.000 1.859 96 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 96 A C 1.331 178.921 177.584 0.010 0.000 1.198 96 A CA 1.301 53.394 52.037 0.094 0.000 0.629 96 A CB -0.523 18.562 19.000 0.141 0.000 0.830 96 A HN 0.307 nan 8.150 nan 0.000 0.446 97 E N -0.957 119.233 120.200 -0.016 0.000 1.852 97 E HA 0.406 4.755 4.350 -0.001 0.000 0.276 97 E C -0.183 176.322 176.600 -0.157 0.000 1.163 97 E CA -0.051 56.317 56.400 -0.054 0.000 1.117 97 E CB 0.060 29.748 29.700 -0.020 0.000 1.124 97 E HN 0.413 nan 8.360 nan 0.000 0.458 98 L N 2.543 123.677 121.223 -0.148 0.000 1.433 98 L HA -0.083 4.257 4.340 -0.001 0.000 0.146 98 L C 0.738 177.538 176.870 -0.117 0.000 1.334 98 L CA 0.426 55.144 54.840 -0.204 0.000 1.267 98 L CB -0.719 41.086 42.059 -0.424 0.000 2.547 98 L HN 0.436 nan 8.230 nan 0.000 0.476 99 L N 0.121 121.297 121.223 -0.079 0.000 2.027 99 L HA -0.016 4.324 4.340 -0.001 0.000 0.206 99 L C 2.055 178.911 176.870 -0.023 0.000 1.074 99 L CA 2.499 57.319 54.840 -0.034 0.000 0.745 99 L CB -0.541 41.519 42.059 0.001 0.000 0.898 99 L HN 0.116 nan 8.230 nan 0.000 0.433 100 V N -0.100 119.801 119.914 -0.020 0.000 2.343 100 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 100 V C 2.621 178.705 176.094 -0.017 0.000 1.051 100 V CA 2.086 64.379 62.300 -0.011 0.000 1.036 100 V CB -0.601 31.218 31.823 -0.006 0.000 0.654 100 V HN 0.461 nan 8.190 nan 0.000 0.451 101 L N -1.106 120.097 121.223 -0.032 0.000 2.017 101 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 101 L C 2.456 179.313 176.870 -0.023 0.000 1.073 101 L CA 1.302 56.124 54.840 -0.031 0.000 0.745 101 L CB -0.515 41.515 42.059 -0.050 0.000 0.894 101 L HN 0.303 nan 8.230 nan 0.000 0.432 102 L N -0.500 120.706 121.223 -0.028 0.000 2.027 102 L HA -0.176 4.164 4.340 -0.001 0.000 0.206 102 L C 2.646 179.511 176.870 -0.007 0.000 1.074 102 L CA 1.673 56.502 54.840 -0.019 0.000 0.745 102 L CB -0.933 41.112 42.059 -0.025 0.000 0.898 102 L HN 0.206 nan 8.230 nan 0.000 0.433 103 E N -0.646 119.549 120.200 -0.008 0.000 2.152 103 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 103 E C 1.954 178.557 176.600 0.004 0.000 0.983 103 E CA 0.414 56.812 56.400 -0.004 0.000 0.818 103 E CB -0.318 29.377 29.700 -0.007 0.000 0.758 103 E HN 0.460 nan 8.360 nan 0.000 0.467 104 N N 1.266 119.970 118.700 0.006 0.000 2.084 104 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 104 N C 1.819 177.342 175.510 0.022 0.000 1.030 104 N CA 1.131 54.190 53.050 0.015 0.000 0.849 104 N CB -0.287 38.206 38.487 0.010 0.000 1.012 104 N HN 0.157 nan 8.380 nan 0.000 0.423 105 E N 1.308 121.518 120.200 0.016 0.000 2.085 105 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 105 E C 1.889 178.514 176.600 0.042 0.000 0.994 105 E CA 1.107 57.520 56.400 0.023 0.000 0.801 105 E CB -0.014 29.693 29.700 0.012 0.000 0.743 105 E HN 0.192 nan 8.360 nan 0.000 0.453 106 R N -0.562 119.960 120.500 0.036 0.000 2.105 106 R HA -0.094 4.246 4.340 -0.001 0.000 0.239 106 R C 2.297 178.632 176.300 0.057 0.000 1.135 106 R CA 1.693 57.824 56.100 0.051 0.000 0.967 106 R CB -0.555 29.761 30.300 0.026 0.000 0.861 106 R HN 0.248 nan 8.270 nan 0.000 0.442 107 T N 1.557 116.130 114.554 0.031 0.000 2.777 107 T HA -0.025 4.324 4.350 -0.001 0.000 0.266 107 T C 1.901 176.643 174.700 0.069 0.000 1.040 107 T CA 0.853 62.964 62.100 0.017 0.000 1.141 107 T CB -0.031 68.855 68.868 0.030 0.000 0.868 107 T HN 0.137 nan 8.240 nan 0.000 0.444 108 L N 0.809 122.093 121.223 0.102 0.000 2.056 108 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 108 L C 2.396 179.329 176.870 0.105 0.000 1.078 108 L CA 1.131 56.040 54.840 0.116 0.000 0.749 108 L CB -0.612 41.483 42.059 0.060 0.000 0.901 108 L HN 0.178 nan 8.230 nan 0.000 0.433 109 D N -0.691 119.782 120.400 0.123 0.000 2.144 109 D HA -0.213 4.427 4.640 -0.001 0.000 0.200 109 D C 1.897 178.280 176.300 0.138 0.000 0.978 109 D CA 1.073 55.207 54.000 0.223 0.000 0.833 109 D CB -0.238 40.728 40.800 0.277 0.000 0.961 109 D HN 0.275 nan 8.370 nan 0.000 0.470 110 Y N 1.947 122.192 120.300 -0.093 0.000 2.081 110 Y HA -0.295 4.254 4.550 -0.001 0.000 0.280 110 Y C 2.379 178.079 175.900 -0.332 0.000 1.163 110 Y CA 1.858 59.797 58.100 -0.267 0.000 1.135 110 Y CB -0.475 37.791 38.460 -0.323 0.000 0.970 110 Y HN 0.121 nan 8.280 nan 0.000 0.498 111 H N -0.708 118.226 119.070 -0.226 0.000 2.421 111 H HA -0.149 4.406 4.556 -0.001 0.000 0.298 111 H C 1.946 177.090 175.328 -0.308 0.000 1.087 111 H CA 1.546 57.431 56.048 -0.271 0.000 1.330 111 H CB -0.448 29.217 29.762 -0.162 0.000 1.388 111 H HN 0.459 nan 8.280 nan 0.000 0.526 112 D N 0.279 120.616 120.400 -0.104 0.000 2.117 112 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 112 D C 2.387 178.547 176.300 -0.234 0.000 0.982 112 D CA 1.276 55.225 54.000 -0.084 0.000 0.828 112 D CB -0.004 40.866 40.800 0.118 0.000 0.967 112 D HN 0.260 nan 8.370 nan 0.000 0.464 113 S N -0.176 115.183 115.700 -0.568 0.000 2.399 113 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 113 S C 1.715 175.939 174.600 -0.626 0.000 1.022 113 S CA 1.088 58.710 58.200 -0.963 0.000 0.983 113 S CB -0.187 62.122 63.200 -1.485 0.000 0.803 113 S HN 0.171 nan 8.310 nan 0.000 0.480 114 N N 1.164 119.445 118.700 -0.699 0.000 2.171 114 N HA -0.007 4.733 4.740 -0.001 0.000 0.184 114 N C 1.810 176.930 175.510 -0.650 0.000 1.021 114 N CA 1.372 53.961 53.050 -0.768 0.000 0.854 114 N CB -0.836 36.936 38.487 -1.192 0.000 0.994 114 N HN 0.308 nan 8.380 nan 0.000 0.426 115 V N 1.519 121.092 119.914 -0.568 0.000 2.295 115 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 115 V C 2.431 178.450 176.094 -0.125 0.000 1.049 115 V CA 1.498 63.599 62.300 -0.331 0.000 1.024 115 V CB -0.455 31.202 31.823 -0.277 0.000 0.648 115 V HN 0.218 nan 8.190 nan 0.000 0.447 116 K N 1.152 121.496 120.400 -0.093 0.000 2.032 116 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 116 K C 1.837 178.508 176.600 0.117 0.000 1.048 116 K CA 1.987 58.342 56.287 0.114 0.000 0.927 116 K CB -0.564 32.019 32.500 0.139 0.000 0.712 116 K HN 0.433 nan 8.250 nan 0.000 0.441 117 N N 0.245 118.922 118.700 -0.039 0.000 2.223 117 N HA -0.133 4.606 4.740 -0.001 0.000 0.185 117 N C 1.539 177.058 175.510 0.014 0.000 1.016 117 N CA 0.969 54.002 53.050 -0.028 0.000 0.863 117 N CB -0.233 38.186 38.487 -0.113 0.000 0.983 117 N HN 0.159 nan 8.380 nan 0.000 0.429 118 L N -0.348 120.872 121.223 -0.006 0.000 2.109 118 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 118 L C 2.069 179.045 176.870 0.176 0.000 1.086 118 L CA 1.205 56.079 54.840 0.056 0.000 0.760 118 L CB -0.611 41.441 42.059 -0.012 0.000 0.910 118 L HN 0.116 nan 8.230 nan 0.000 0.437 119 Y N 0.034 120.411 120.300 0.128 0.000 2.200 119 Y HA -0.211 4.339 4.550 -0.001 0.000 0.290 119 Y C 2.410 178.452 175.900 0.237 0.000 1.137 119 Y CA 1.746 60.002 58.100 0.261 0.000 1.163 119 Y CB 0.109 38.772 38.460 0.338 0.000 0.988 119 Y HN 0.208 nan 8.280 nan 0.000 0.518 120 E N 0.651 120.993 120.200 0.238 0.000 2.077 120 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 120 E C 2.096 178.712 176.600 0.027 0.000 0.989 120 E CA 1.256 57.730 56.400 0.122 0.000 0.800 120 E CB -0.298 29.483 29.700 0.135 0.000 0.746 120 E HN 0.483 nan 8.360 nan 0.000 0.452 121 K N 0.297 120.715 120.400 0.030 0.000 2.113 121 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 121 K C 2.142 178.713 176.600 -0.048 0.000 1.047 121 K CA 1.273 57.567 56.287 0.011 0.000 0.928 121 K CB -0.011 32.515 32.500 0.043 0.000 0.716 121 K HN -0.038 nan 8.250 nan 0.000 0.446 122 V N 0.443 120.283 119.914 -0.124 0.000 2.302 122 V HA -0.153 3.966 4.120 -0.001 0.000 0.243 122 V C 2.249 178.046 176.094 -0.496 0.000 1.036 122 V CA 1.333 63.423 62.300 -0.351 0.000 1.020 122 V CB -0.444 31.106 31.823 -0.456 0.000 0.657 122 V HN 0.276 nan 8.190 nan 0.000 0.453 123 R N 0.238 120.513 120.500 -0.375 0.000 2.117 123 R HA -0.188 4.152 4.340 -0.001 0.000 0.243 123 R C 2.411 178.668 176.300 -0.072 0.000 1.143 123 R CA 1.979 58.010 56.100 -0.116 0.000 0.968 123 R CB -0.254 30.061 30.300 0.025 0.000 0.863 123 R HN 0.515 nan 8.270 nan 0.000 0.444 124 S N 0.187 115.848 115.700 -0.065 0.000 2.406 124 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 124 S C 1.722 176.313 174.600 -0.015 0.000 1.020 124 S CA 0.800 58.984 58.200 -0.027 0.000 0.965 124 S CB 0.026 63.220 63.200 -0.010 0.000 0.798 124 S HN 0.417 nan 8.310 nan 0.000 0.488 125 Q N 0.623 120.407 119.800 -0.027 0.000 1.994 125 Q HA 0.032 4.372 4.340 -0.001 0.000 0.198 125 Q C 2.091 178.215 176.000 0.207 0.000 0.976 125 Q CA 1.166 57.021 55.803 0.086 0.000 0.828 125 Q CB -0.295 28.468 28.738 0.042 0.000 0.894 125 Q HN 0.493 nan 8.270 nan 0.000 0.432 126 L N 0.507 121.693 121.223 -0.061 0.000 2.313 126 L HA -0.029 4.310 4.340 -0.001 0.000 0.214 126 L C 1.335 178.393 176.870 0.312 0.000 1.119 126 L CA 0.522 55.380 54.840 0.030 0.000 0.809 126 L CB -0.632 41.201 42.059 -0.377 0.000 0.933 126 L HN 0.166 nan 8.230 nan 0.000 0.449 127 K N 0.443 120.934 120.400 0.152 0.000 8.712 127 K HA -0.444 3.876 4.320 -0.001 0.000 0.470 127 K C 1.452 178.199 176.600 0.245 0.000 0.547 127 K CA 2.465 58.840 56.287 0.146 0.000 1.579 127 K CB -1.490 31.009 32.500 -0.002 0.000 0.837 127 K HN 0.428 nan 8.250 nan 0.000 1.053 128 N N 0.830 119.780 118.700 0.416 0.000 2.250 128 N HA 0.023 4.762 4.740 -0.001 0.000 0.190 128 N C 0.535 176.313 175.510 0.446 0.000 1.116 128 N CA 0.348 53.633 53.050 0.392 0.000 0.881 128 N CB 0.202 38.897 38.487 0.347 0.000 1.006 128 N HN 0.314 nan 8.380 nan 0.000 0.491 129 N N 0.682 119.680 118.700 0.496 0.000 2.463 129 N HA 0.118 4.857 4.740 -0.001 0.000 0.181 129 N C -0.039 175.759 175.510 0.480 0.000 1.078 129 N CA 0.261 53.584 53.050 0.456 0.000 0.902 129 N CB 0.597 39.315 38.487 0.384 0.000 0.970 129 N HN 0.316 nan 8.380 nan 0.000 0.451 130 A N -0.253 122.737 122.820 0.285 0.000 2.469 130 A HA 0.582 4.901 4.320 -0.001 0.000 0.299 130 A C -0.565 177.017 177.584 -0.003 0.000 1.098 130 A CA -0.736 51.261 52.037 -0.066 0.000 0.737 130 A CB 1.879 20.712 19.000 -0.280 0.000 1.312 130 A HN 0.029 nan 8.150 nan 0.000 0.414 131 K N 0.678 120.892 120.400 -0.310 0.000 2.138 131 K HA 0.441 4.760 4.320 -0.001 0.000 0.263 131 K C -0.859 175.648 176.600 -0.155 0.000 0.965 131 K CA -0.216 55.978 56.287 -0.156 0.000 0.868 131 K CB 0.883 33.202 32.500 -0.302 0.000 1.083 131 K HN 0.690 nan 8.250 nan 0.000 0.443 132 E N 4.597 124.703 120.200 -0.156 0.000 2.042 132 E HA 0.070 4.419 4.350 -0.001 0.000 0.260 132 E C 0.663 177.146 176.600 -0.195 0.000 0.975 132 E CA -0.214 55.987 56.400 -0.332 0.000 0.799 132 E CB 0.335 29.870 29.700 -0.274 0.000 1.131 132 E HN 0.592 nan 8.360 nan 0.000 0.423 133 I N 0.687 121.150 120.570 -0.178 0.000 2.614 133 I HA 0.124 4.293 4.170 -0.001 0.000 0.258 133 I C 0.900 176.979 176.117 -0.064 0.000 1.189 133 I CA 0.937 62.183 61.300 -0.090 0.000 1.462 133 I CB -0.119 37.846 38.000 -0.059 0.000 1.092 133 I HN 0.467 nan 8.210 nan 0.000 0.442 134 G N 0.482 109.235 108.800 -0.078 0.000 2.555 134 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 134 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 134 G C -0.005 174.901 174.900 0.011 0.000 1.275 134 G CA -0.310 44.764 45.100 -0.045 0.000 0.871 134 G HN 0.576 nan 8.290 nan 0.000 0.603 135 N N -0.678 118.047 118.700 0.042 0.000 2.714 135 N HA -0.068 4.672 4.740 -0.001 0.000 0.250 135 N C 1.787 177.342 175.510 0.075 0.000 1.117 135 N CA 3.206 56.286 53.050 0.050 0.000 0.719 135 N CB -1.119 37.398 38.487 0.050 0.000 1.081 135 N HN 2.724 nan 8.380 nan 0.000 0.557 136 G N -2.336 106.517 108.800 0.088 0.000 2.179 136 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 136 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 136 G C 0.468 175.607 174.900 0.399 0.000 0.977 136 G CA 0.527 45.754 45.100 0.213 0.000 0.641 136 G HN 0.622 nan 8.290 nan 0.000 0.533 137 C N 0.208 119.636 119.300 0.214 0.000 2.405 137 C HA 0.803 5.263 4.460 -0.001 0.000 0.365 137 C C 0.278 175.227 174.990 -0.069 0.000 1.233 137 C CA -0.644 58.486 59.018 0.186 0.000 2.230 137 C CB 0.200 28.035 27.740 0.157 0.000 2.443 137 C HN 0.281 nan 8.230 nan 0.000 0.556 138 F N 0.978 120.915 119.950 -0.022 0.000 2.522 138 F HA 0.473 4.999 4.527 -0.001 0.000 0.324 138 F C 0.272 175.888 175.800 -0.306 0.000 1.077 138 F CA -0.493 57.369 58.000 -0.230 0.000 0.944 138 F CB 1.163 39.899 39.000 -0.440 0.000 1.175 138 F HN 0.537 nan 8.300 nan 0.000 0.468 139 E N 2.913 122.989 120.200 -0.207 0.000 2.182 139 E HA 0.350 4.699 4.350 -0.001 0.000 0.258 139 E C -1.387 174.967 176.600 -0.411 0.000 0.879 139 E CA -0.594 55.659 56.400 -0.245 0.000 0.754 139 E CB 0.837 30.418 29.700 -0.199 0.000 1.162 139 E HN 0.400 nan 8.360 nan 0.000 0.419 140 F N 2.829 122.608 119.950 -0.284 0.000 2.529 140 F HA 0.063 4.590 4.527 -0.001 0.000 0.365 140 F C 0.896 176.483 175.800 -0.356 0.000 1.102 140 F CA 0.227 57.999 58.000 -0.379 0.000 1.271 140 F CB 0.448 39.117 39.000 -0.553 0.000 1.120 140 F HN 0.661 nan 8.300 nan 0.000 0.579 141 Y N -0.154 120.216 120.300 0.117 0.000 2.420 141 Y HA -0.056 4.493 4.550 -0.001 0.000 0.292 141 Y C 1.016 176.987 175.900 0.118 0.000 1.119 141 Y CA 0.233 58.401 58.100 0.113 0.000 1.229 141 Y CB -0.193 38.350 38.460 0.138 0.000 1.026 141 Y HN 0.588 nan 8.280 nan 0.000 0.554 142 H N -1.741 117.466 119.070 0.229 0.000 2.559 142 H HA 0.428 4.984 4.556 -0.001 0.000 0.343 142 H C -0.727 174.597 175.328 -0.006 0.000 1.209 142 H CA -1.447 54.666 56.048 0.109 0.000 1.287 142 H CB 0.654 30.478 29.762 0.103 0.000 1.650 142 H HN -0.231 nan 8.280 nan 0.000 0.567 143 K N 1.435 121.845 120.400 0.016 0.000 2.262 143 K HA 0.176 4.495 4.320 -0.001 0.000 0.288 143 K C -1.011 175.469 176.600 -0.200 0.000 1.090 143 K CA -0.395 55.831 56.287 -0.102 0.000 0.918 143 K CB 0.155 32.649 32.500 -0.010 0.000 1.139 143 K HN 0.516 nan 8.250 nan 0.000 0.462 144 c N 5.473 123.742 118.600 -0.551 0.000 2.227 144 c HA 0.114 4.684 4.570 -0.001 0.000 0.333 144 c C 0.244 174.077 174.090 -0.427 0.000 1.145 144 c CA -0.973 54.926 56.329 -0.716 0.000 1.643 144 c CB -1.670 39.858 42.510 -1.636 0.000 2.185 144 c HN 0.872 nan 8.230 nan 0.000 0.497 145 D N 3.411 123.662 120.400 -0.249 0.000 2.372 145 D HA 0.005 4.645 4.640 -0.001 0.000 0.243 145 D C 1.048 177.230 176.300 -0.197 0.000 1.297 145 D CA -0.165 53.741 54.000 -0.157 0.000 0.958 145 D CB 0.504 41.261 40.800 -0.071 0.000 1.114 145 D HN 0.518 nan 8.370 nan 0.000 0.496 146 N N -1.690 116.919 118.700 -0.150 0.000 2.149 146 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 146 N C 1.485 176.889 175.510 -0.176 0.000 1.019 146 N CA 2.076 55.012 53.050 -0.190 0.000 0.857 146 N CB -0.120 38.304 38.487 -0.104 0.000 0.997 146 N HN 0.619 nan 8.380 nan 0.000 0.426 147 T N -2.832 111.660 114.554 -0.105 0.000 3.014 147 T HA -0.061 4.289 4.350 -0.001 0.000 0.263 147 T C 2.330 176.998 174.700 -0.054 0.000 1.078 147 T CA 0.725 62.785 62.100 -0.067 0.000 1.135 147 T CB -0.957 67.892 68.868 -0.032 0.000 0.895 147 T HN 0.407 nan 8.240 nan 0.000 0.480 148 c N 1.258 119.814 118.600 -0.072 0.000 2.453 148 c HA 0.075 4.645 4.570 -0.001 0.000 0.277 148 c C 2.591 176.614 174.090 -0.113 0.000 1.262 148 c CA 0.921 57.216 56.329 -0.056 0.000 1.718 148 c CB -1.341 41.050 42.510 -0.200 0.000 2.031 148 c HN 0.494 nan 8.230 nan 0.000 0.480 149 M N 0.870 120.321 119.600 -0.249 0.000 2.108 149 M HA -0.084 4.395 4.480 -0.001 0.000 0.261 149 M C 1.929 178.093 176.300 -0.226 0.000 1.066 149 M CA 1.888 57.013 55.300 -0.292 0.000 1.107 149 M CB -0.613 31.702 32.600 -0.475 0.000 1.356 149 M HN 0.372 nan 8.290 nan 0.000 0.406 150 E N -0.599 119.494 120.200 -0.178 0.000 2.106 150 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 150 E C 2.125 178.690 176.600 -0.058 0.000 0.984 150 E CA 1.500 57.831 56.400 -0.116 0.000 0.806 150 E CB -0.339 29.314 29.700 -0.079 0.000 0.750 150 E HN 0.644 nan 8.360 nan 0.000 0.458 151 S N -0.800 114.895 115.700 -0.009 0.000 2.382 151 S HA -0.131 4.339 4.470 -0.001 0.000 0.228 151 S C 2.096 176.750 174.600 0.091 0.000 1.027 151 S CA 1.250 59.486 58.200 0.061 0.000 0.991 151 S CB -0.569 62.697 63.200 0.111 0.000 0.823 151 S HN 0.091 nan 8.310 nan 0.000 0.469 152 V N 2.410 122.357 119.914 0.055 0.000 2.307 152 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 152 V C 2.715 178.740 176.094 -0.115 0.000 1.045 152 V CA 2.122 64.408 62.300 -0.024 0.000 1.024 152 V CB -0.821 30.925 31.823 -0.129 0.000 0.651 152 V HN 0.496 nan 8.190 nan 0.000 0.449 153 K N 1.580 121.844 120.400 -0.228 0.000 2.009 153 K HA -0.204 4.115 4.320 -0.001 0.000 0.210 153 K C 1.806 178.411 176.600 0.008 0.000 1.049 153 K CA 1.847 57.982 56.287 -0.253 0.000 0.929 153 K CB -0.524 31.807 32.500 -0.282 0.000 0.714 153 K HN 0.647 nan 8.250 nan 0.000 0.440 154 N N 0.181 118.893 118.700 0.020 0.000 2.521 154 N HA -0.038 4.702 4.740 -0.001 0.000 0.188 154 N C 0.840 176.388 175.510 0.062 0.000 1.146 154 N CA 1.138 54.222 53.050 0.056 0.000 0.893 154 N CB 0.206 38.720 38.487 0.045 0.000 0.975 154 N HN 0.347 nan 8.380 nan 0.000 0.451 155 G N -0.585 108.253 108.800 0.063 0.000 2.136 155 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 155 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 155 G C 0.347 175.296 174.900 0.081 0.000 0.989 155 G CA 0.690 45.834 45.100 0.072 0.000 0.682 155 G HN 0.801 nan 8.290 nan 0.000 0.522 156 T N -2.562 112.044 114.554 0.087 0.000 3.308 156 T HA 0.478 4.827 4.350 -0.001 0.000 0.270 156 T C 0.316 175.085 174.700 0.114 0.000 0.992 156 T CA -0.345 61.803 62.100 0.080 0.000 0.931 156 T CB 0.110 69.005 68.868 0.045 0.000 1.142 156 T HN 0.861 nan 8.240 nan 0.000 0.525 157 Y N 2.288 122.618 120.300 0.049 0.000 2.526 157 Y HA 0.330 4.879 4.550 -0.001 0.000 0.330 157 Y C 0.094 176.068 175.900 0.123 0.000 1.156 157 Y CA -0.759 57.395 58.100 0.091 0.000 1.419 157 Y CB 0.572 39.091 38.460 0.099 0.000 1.250 157 Y HN 0.211 nan 8.280 nan 0.000 0.540 158 D N 6.210 126.296 120.400 -0.523 0.000 2.468 158 D HA -0.041 4.598 4.640 -0.001 0.000 0.218 158 D C 0.401 176.304 176.300 -0.662 0.000 1.155 158 D CA 0.034 53.772 54.000 -0.437 0.000 0.924 158 D CB 0.022 40.634 40.800 -0.313 0.000 1.029 158 D HN 0.840 nan 8.370 nan 0.000 0.515 159 Y N 5.217 125.241 120.300 -0.459 0.000 2.145 159 Y HA -0.055 4.494 4.550 -0.001 0.000 0.286 159 Y C -1.040 174.788 175.900 -0.120 0.000 1.145 159 Y CA 1.326 59.342 58.100 -0.140 0.000 1.148 159 Y CB -0.605 37.929 38.460 0.123 0.000 0.981 159 Y HN 0.345 nan 8.280 nan 0.000 0.507 160 P HA -0.166 nan 4.420 nan 0.000 0.222 160 P C 1.059 178.225 177.300 -0.222 0.000 1.147 160 P CA 1.810 64.888 63.100 -0.037 0.000 0.790 160 P CB -0.111 31.589 31.700 -0.000 0.000 0.780 161 K N -0.665 119.501 120.400 -0.389 0.000 2.026 161 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 161 K C 1.196 177.371 176.600 -0.708 0.000 1.048 161 K CA 1.494 57.407 56.287 -0.622 0.000 0.929 161 K CB -0.314 31.627 32.500 -0.933 0.000 0.713 161 K HN 0.122 nan 8.250 nan 0.000 0.439 162 Y N 0.316 120.368 120.300 -0.414 0.000 2.457 162 Y HA 0.200 4.750 4.550 -0.001 0.000 0.263 162 Y C 2.077 177.760 175.900 -0.361 0.000 1.164 162 Y CA -0.152 57.664 58.100 -0.474 0.000 1.274 162 Y CB 0.294 38.156 38.460 -0.997 0.000 1.097 162 Y HN 0.023 nan 8.280 nan 0.000 0.523 163 S N 0.333 115.858 115.700 -0.291 0.000 2.372 163 S HA -0.232 4.238 4.470 -0.001 0.000 0.227 163 S C 1.908 176.450 174.600 -0.096 0.000 1.044 163 S CA 1.809 59.846 58.200 -0.272 0.000 1.050 163 S CB -0.098 62.990 63.200 -0.187 0.000 0.901 163 S HN 0.460 nan 8.310 nan 0.000 0.447 164 E N 0.806 120.965 120.200 -0.069 0.000 2.028 164 E HA -0.085 4.264 4.350 -0.001 0.000 0.190 164 E C 2.194 178.799 176.600 0.007 0.000 0.984 164 E CA 0.660 57.044 56.400 -0.026 0.000 0.800 164 E CB -0.473 29.207 29.700 -0.032 0.000 0.758 164 E HN 0.612 nan 8.360 nan 0.000 0.448 165 E N 0.614 120.829 120.200 0.024 0.000 2.049 165 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 165 E C 1.950 178.629 176.600 0.131 0.000 1.007 165 E CA 1.300 57.752 56.400 0.087 0.000 0.809 165 E CB -0.075 29.708 29.700 0.138 0.000 0.749 165 E HN 0.161 nan 8.360 nan 0.000 0.450 166 A N 1.117 124.038 122.820 0.168 0.000 2.024 166 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 166 A C 2.046 179.685 177.584 0.093 0.000 1.164 166 A CA 1.688 53.865 52.037 0.233 0.000 0.643 166 A CB -0.424 18.740 19.000 0.273 0.000 0.806 166 A HN 0.186 nan 8.150 nan 0.000 0.451 167 K N -0.294 120.126 120.400 0.034 0.000 1.967 167 K HA -0.025 4.295 4.320 -0.001 0.000 0.212 167 K C 1.886 178.470 176.600 -0.027 0.000 1.044 167 K CA 1.368 57.647 56.287 -0.014 0.000 0.942 167 K CB -0.385 32.114 32.500 -0.001 0.000 0.726 167 K HN 0.453 nan 8.250 nan 0.000 0.440 168 L N 1.481 122.706 121.223 0.003 0.000 2.081 168 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 168 L C 1.788 178.662 176.870 0.008 0.000 1.080 168 L CA 1.833 56.676 54.840 0.006 0.000 0.754 168 L CB -0.881 41.189 42.059 0.018 0.000 0.893 168 L HN 0.394 nan 8.230 nan 0.000 0.433 169 N N -0.513 118.205 118.700 0.030 0.000 2.446 169 N HA -0.128 4.611 4.740 -0.001 0.000 0.179 169 N C 1.759 177.280 175.510 0.018 0.000 1.054 169 N CA 0.362 53.447 53.050 0.058 0.000 0.905 169 N CB -0.286 38.274 38.487 0.122 0.000 0.973 169 N HN 0.219 nan 8.380 nan 0.000 0.448 170 R N 0.550 120.967 120.500 -0.139 0.000 2.240 170 R HA 0.065 4.405 4.340 -0.001 0.000 0.203 170 R C -0.446 175.742 176.300 -0.188 0.000 1.011 170 R CA 0.293 56.149 56.100 -0.407 0.000 1.007 170 R CB 0.176 30.004 30.300 -0.787 0.000 0.911 170 R HN 0.164 nan 8.270 nan 0.000 0.468 171 E N 2.449 122.592 120.200 -0.094 0.000 2.104 171 E HA 0.026 4.375 4.350 -0.001 0.000 0.278 171 E C -0.297 176.291 176.600 -0.020 0.000 1.127 171 E CA 0.337 56.707 56.400 -0.049 0.000 0.897 171 E CB 0.817 30.499 29.700 -0.030 0.000 1.043 171 E HN 0.200 nan 8.360 nan 0.000 0.410 172 E N 0.000 120.191 120.200 -0.015 0.000 2.725 172 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 172 E CA 0.000 56.402 56.400 0.004 0.000 0.976 172 E CB 0.000 29.707 29.700 0.012 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440