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_L 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.868 174.900 -0.053 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 L N -0.643 120.535 121.223 -0.076 0.000 2.013 2 L HA 0.139 4.478 4.340 -0.002 0.000 0.212 2 L C 2.342 178.936 176.870 -0.461 0.000 1.073 2 L CA 2.026 56.702 54.840 -0.274 0.000 0.753 2 L CB -0.705 41.157 42.059 -0.328 0.000 0.890 2 L HN 0.487 nan 8.230 nan 0.000 0.432 3 F N -1.049 118.887 119.950 -0.024 0.000 2.765 3 F HA 0.303 4.829 4.527 -0.002 0.000 0.302 3 F C 1.891 177.703 175.800 0.020 0.000 1.111 3 F CA 0.487 58.482 58.000 -0.010 0.000 1.359 3 F CB -0.442 38.539 39.000 -0.032 0.000 1.097 3 F HN 0.177 nan 8.300 nan 0.000 0.577 4 G N 0.469 109.315 108.800 0.076 0.000 2.196 4 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.268 4 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.268 4 G C 1.358 176.249 174.900 -0.015 0.000 0.975 4 G CA 0.671 45.813 45.100 0.070 0.000 0.648 4 G HN 0.553 nan 8.290 nan 0.000 0.538 5 A N -0.078 122.639 122.820 -0.172 0.000 1.844 5 A HA 0.556 4.874 4.320 -0.002 0.000 0.212 5 A C 1.298 178.559 177.584 -0.537 0.000 1.221 5 A CA 1.053 52.663 52.037 -0.713 0.000 0.607 5 A CB -0.087 18.635 19.000 -0.464 0.000 0.878 5 A HN 0.768 nan 8.150 nan 0.000 0.451 6 I N 0.158 120.553 120.570 -0.292 0.000 2.517 6 I HA 0.290 4.459 4.170 -0.002 0.000 0.285 6 I C 1.053 177.061 176.117 -0.180 0.000 1.106 6 I CA 0.673 61.834 61.300 -0.232 0.000 1.402 6 I CB 0.566 38.469 38.000 -0.160 0.000 1.399 6 I HN 0.583 nan 8.210 nan 0.000 0.535 7 A N 4.398 127.109 122.820 -0.182 0.000 2.739 7 A HA -0.097 4.222 4.320 -0.002 0.000 0.296 7 A C 0.688 178.205 177.584 -0.112 0.000 1.488 7 A CA 0.877 52.838 52.037 -0.127 0.000 0.746 7 A CB -1.980 16.965 19.000 -0.091 0.000 1.047 7 A HN 1.080 nan 8.150 nan 0.000 0.477 8 G N -1.065 107.643 108.800 -0.154 0.000 3.433 8 G HA2 0.540 4.499 3.960 -0.002 0.000 0.173 8 G HA3 0.540 4.499 3.960 -0.002 0.000 0.173 8 G C 0.645 175.493 174.900 -0.085 0.000 1.196 8 G CA 0.232 45.274 45.100 -0.098 0.000 1.062 8 G HN 1.220 nan 8.290 nan 0.000 0.699 9 F N 0.843 120.720 119.950 -0.121 0.000 2.216 9 F HA 0.348 4.873 4.527 -0.002 0.000 0.300 9 F C 1.013 176.726 175.800 -0.145 0.000 1.085 9 F CA 0.419 58.330 58.000 -0.149 0.000 1.326 9 F CB -0.357 38.514 39.000 -0.215 0.000 1.027 9 F HN -0.074 nan 8.300 nan 0.000 0.497 10 I N 1.997 122.185 120.570 -0.636 0.000 2.276 10 I HA 0.103 4.272 4.170 -0.002 0.000 0.290 10 I C 0.987 176.936 176.117 -0.281 0.000 1.109 10 I CA -0.168 60.880 61.300 -0.420 0.000 1.229 10 I CB 0.690 38.374 38.000 -0.527 0.000 1.452 10 I HN 0.208 nan 8.210 nan 0.000 0.497 11 E N 3.974 124.087 120.200 -0.145 0.000 2.049 11 E HA -0.122 4.227 4.350 -0.002 0.000 0.198 11 E C 1.110 177.650 176.600 -0.099 0.000 1.007 11 E CA 1.080 57.424 56.400 -0.093 0.000 0.809 11 E CB 0.164 29.844 29.700 -0.035 0.000 0.749 11 E HN 0.783 nan 8.360 nan 0.000 0.450 12 G N -0.845 107.896 108.800 -0.097 0.000 2.798 12 G HA2 0.538 4.496 3.960 -0.002 0.000 0.286 12 G HA3 0.538 4.496 3.960 -0.002 0.000 0.286 12 G C -0.784 174.013 174.900 -0.171 0.000 1.389 12 G CA -0.240 44.804 45.100 -0.093 0.000 0.894 12 G HN 0.214 nan 8.290 nan 0.000 0.488 13 G N -1.492 107.226 108.800 -0.138 0.000 2.461 13 G HA2 0.513 4.472 3.960 -0.002 0.000 0.329 13 G HA3 0.513 4.472 3.960 -0.002 0.000 0.329 13 G C -1.052 173.833 174.900 -0.024 0.000 1.170 13 G CA -0.602 44.380 45.100 -0.198 0.000 0.935 13 G HN 0.389 nan 8.290 nan 0.000 0.492 14 W N 1.350 122.581 121.300 -0.116 0.000 2.314 14 W HA 0.342 5.001 4.660 -0.002 0.000 0.310 14 W C 1.279 177.649 176.519 -0.248 0.000 1.075 14 W CA -0.974 56.229 57.345 -0.237 0.000 1.253 14 W CB 0.612 29.827 29.460 -0.408 0.000 1.238 14 W HN 0.701 nan 8.180 nan 0.000 0.440 15 T N -1.284 113.267 114.554 -0.005 0.000 2.985 15 T HA -0.035 4.314 4.350 -0.002 0.000 0.266 15 T C 1.916 176.555 174.700 -0.102 0.000 1.076 15 T CA 1.245 63.323 62.100 -0.037 0.000 1.135 15 T CB -0.159 68.702 68.868 -0.012 0.000 0.890 15 T HN 0.448 nan 8.240 nan 0.000 0.480 16 G N 0.774 109.417 108.800 -0.263 0.000 2.509 16 G HA2 0.074 4.032 3.960 -0.002 0.000 0.218 16 G HA3 0.074 4.032 3.960 -0.002 0.000 0.218 16 G C 0.637 175.355 174.900 -0.303 0.000 1.124 16 G CA -0.025 44.892 45.100 -0.305 0.000 0.776 16 G HN 0.560 nan 8.290 nan 0.000 0.547 17 M N 1.341 120.727 119.600 -0.357 0.000 2.061 17 M HA 0.441 4.920 4.480 -0.002 0.000 0.346 17 M C -0.078 176.237 176.300 0.026 0.000 1.112 17 M CA -0.268 55.013 55.300 -0.032 0.000 1.021 17 M CB 1.591 34.296 32.600 0.175 0.000 1.530 17 M HN -0.100 nan 8.290 nan 0.000 0.437 18 V N 3.117 123.055 119.914 0.039 0.000 3.485 18 V HA 0.007 4.126 4.120 -0.002 0.000 0.280 18 V C 1.298 177.393 176.094 0.003 0.000 1.495 18 V CA 0.270 62.579 62.300 0.015 0.000 1.018 18 V CB 0.465 32.292 31.823 0.007 0.000 0.818 18 V HN 0.832 nan 8.190 nan 0.000 0.436 19 D N 1.645 122.066 120.400 0.034 0.000 2.263 19 D HA 0.095 4.734 4.640 -0.002 0.000 0.208 19 D C 1.011 177.301 176.300 -0.018 0.000 0.971 19 D CA 1.534 55.548 54.000 0.022 0.000 0.867 19 D CB 0.405 41.243 40.800 0.064 0.000 0.929 19 D HN 0.512 nan 8.370 nan 0.000 0.492 20 G N -1.866 106.920 108.800 -0.024 0.000 2.488 20 G HA2 0.196 4.155 3.960 -0.002 0.000 0.301 20 G HA3 0.196 4.155 3.960 -0.002 0.000 0.301 20 G C -0.734 174.129 174.900 -0.063 0.000 1.339 20 G CA -0.625 44.417 45.100 -0.097 0.000 0.803 20 G HN -0.101 nan 8.290 nan 0.000 0.482 21 W N -0.316 120.806 121.300 -0.297 0.000 2.407 21 W HA 0.221 4.880 4.660 -0.002 0.000 0.305 21 W C 0.290 176.520 176.519 -0.482 0.000 1.196 21 W CA 0.914 57.941 57.345 -0.530 0.000 1.311 21 W CB -0.387 28.490 29.460 -0.971 0.000 1.135 21 W HN 0.358 nan 8.180 nan 0.000 0.514 22 Y N -0.990 119.429 120.300 0.197 0.000 2.587 22 Y HA 0.726 5.275 4.550 -0.002 0.000 0.337 22 Y C 0.880 176.786 175.900 0.010 0.000 1.065 22 Y CA -0.916 57.200 58.100 0.026 0.000 1.126 22 Y CB 1.053 39.503 38.460 -0.017 0.000 1.279 22 Y HN -0.059 nan 8.280 nan 0.000 0.489 23 G N -0.346 108.495 108.800 0.069 0.000 2.399 23 G HA2 0.359 4.317 3.960 -0.002 0.000 0.256 23 G HA3 0.359 4.317 3.960 -0.002 0.000 0.256 23 G C -2.360 172.521 174.900 -0.032 0.000 1.236 23 G CA -0.937 44.138 45.100 -0.043 0.000 0.914 23 G HN 0.403 nan 8.290 nan 0.000 0.482 24 Y N -0.753 119.887 120.300 0.567 0.000 2.570 24 Y HA 0.777 5.326 4.550 -0.002 0.000 0.345 24 Y C -0.179 176.031 175.900 0.517 0.000 1.014 24 Y CA -0.826 57.636 58.100 0.602 0.000 1.063 24 Y CB 2.333 40.997 38.460 0.340 0.000 1.272 24 Y HN 0.822 nan 8.280 nan 0.000 0.477 25 H N 1.891 121.214 119.070 0.422 0.000 2.689 25 H HA 0.397 4.951 4.556 -0.002 0.000 0.346 25 H C -1.157 174.215 175.328 0.075 0.000 1.037 25 H CA -0.609 55.384 56.048 -0.091 0.000 1.234 25 H CB 0.794 30.135 29.762 -0.702 0.000 1.572 25 H HN 0.784 nan 8.280 nan 0.000 0.524 26 H N 3.327 122.091 119.070 -0.511 0.000 2.834 26 H HA 0.485 5.040 4.556 -0.002 0.000 0.369 26 H C -1.297 173.821 175.328 -0.351 0.000 1.174 26 H CA -1.083 54.812 56.048 -0.255 0.000 1.165 26 H CB 2.067 31.722 29.762 -0.179 0.000 1.820 26 H HN 0.498 nan 8.280 nan 0.000 0.558 27 Q N 2.086 121.791 119.800 -0.158 0.000 2.269 27 Q HA 0.236 4.575 4.340 -0.002 0.000 0.263 27 Q C -1.269 174.708 176.000 -0.038 0.000 0.983 27 Q CA -0.567 55.138 55.803 -0.163 0.000 0.777 27 Q CB 2.115 30.816 28.738 -0.063 0.000 1.273 27 Q HN 0.971 nan 8.270 nan 0.000 0.440 28 N N -0.245 118.438 118.700 -0.028 0.000 2.902 28 N HA 0.214 4.953 4.740 -0.002 0.000 0.268 28 N C 0.321 175.805 175.510 -0.044 0.000 1.450 28 N CA -0.552 52.472 53.050 -0.043 0.000 0.819 28 N CB 0.432 38.884 38.487 -0.058 0.000 1.540 28 N HN 0.244 nan 8.380 nan 0.000 0.545 29 E N -0.361 119.811 120.200 -0.046 0.000 2.160 29 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 29 E C 1.014 177.596 176.600 -0.029 0.000 0.991 29 E CA 1.496 57.875 56.400 -0.034 0.000 0.810 29 E CB -0.187 29.496 29.700 -0.028 0.000 0.742 29 E HN 0.583 nan 8.360 nan 0.000 0.466 30 Q N -0.421 119.365 119.800 -0.024 0.000 2.297 30 Q HA 0.051 4.390 4.340 -0.002 0.000 0.204 30 Q C 0.798 176.789 176.000 -0.014 0.000 0.962 30 Q CA 0.746 56.541 55.803 -0.014 0.000 0.879 30 Q CB 0.564 29.296 28.738 -0.010 0.000 0.947 30 Q HN 0.291 nan 8.270 nan 0.000 0.462 31 G N -0.602 108.181 108.800 -0.028 0.000 2.334 31 G HA2 0.172 4.130 3.960 -0.002 0.000 0.249 31 G HA3 0.172 4.130 3.960 -0.002 0.000 0.249 31 G C -1.372 173.399 174.900 -0.215 0.000 1.327 31 G CA -0.336 44.714 45.100 -0.084 0.000 0.979 31 G HN 0.316 nan 8.290 nan 0.000 0.471 32 S N -1.586 113.910 115.700 -0.340 0.000 2.625 32 S HA 1.047 5.516 4.470 -0.002 0.000 0.271 32 S C -0.095 174.109 174.600 -0.660 0.000 1.161 32 S CA 0.499 58.290 58.200 -0.682 0.000 0.820 32 S CB 1.604 64.541 63.200 -0.440 0.000 1.137 32 S HN 2.902 nan 8.310 nan 0.000 0.470 33 G N -0.249 107.952 108.800 -0.999 0.000 2.337 33 G HA2 0.378 4.337 3.960 -0.002 0.000 0.298 33 G HA3 0.378 4.337 3.960 -0.002 0.000 0.298 33 G C -2.349 172.147 174.900 -0.673 0.000 1.335 33 G CA -0.959 43.746 45.100 -0.658 0.000 0.875 33 G HN 0.748 nan 8.290 nan 0.000 0.579 34 Y N 0.340 120.597 120.300 -0.070 0.000 2.320 34 Y HA 0.628 5.177 4.550 -0.002 0.000 0.334 34 Y C 0.729 176.696 175.900 0.112 0.000 1.055 34 Y CA 0.236 58.359 58.100 0.037 0.000 1.143 34 Y CB 2.140 40.633 38.460 0.055 0.000 1.193 34 Y HN 0.884 nan 8.280 nan 0.000 0.477 35 A N 2.274 125.319 122.820 0.375 0.000 2.408 35 A HA 0.812 5.131 4.320 -0.002 0.000 0.295 35 A C -0.976 176.848 177.584 0.399 0.000 1.040 35 A CA -0.669 51.562 52.037 0.323 0.000 0.707 35 A CB 0.623 19.782 19.000 0.266 0.000 1.235 35 A HN 0.808 nan 8.150 nan 0.000 0.418 36 A N 1.592 124.588 122.820 0.293 0.000 2.322 36 A HA 0.565 4.884 4.320 -0.002 0.000 0.269 36 A C -0.111 177.637 177.584 0.272 0.000 1.094 36 A CA -0.150 52.039 52.037 0.255 0.000 0.807 36 A CB 0.194 19.288 19.000 0.157 0.000 1.047 36 A HN 0.858 nan 8.150 nan 0.000 0.487 37 D N 1.497 122.042 120.400 0.241 0.000 2.325 37 D HA 0.364 5.003 4.640 -0.002 0.000 0.251 37 D C 0.948 177.372 176.300 0.206 0.000 1.196 37 D CA -0.222 53.945 54.000 0.278 0.000 0.866 37 D CB 0.313 41.251 40.800 0.230 0.000 1.101 37 D HN 0.397 nan 8.370 nan 0.000 0.476 38 L N 3.833 125.158 121.223 0.171 0.000 1.988 38 L HA -0.093 4.246 4.340 -0.002 0.000 0.207 38 L C 2.456 179.400 176.870 0.123 0.000 1.071 38 L CA 0.926 55.837 54.840 0.118 0.000 0.744 38 L CB -0.432 41.681 42.059 0.090 0.000 0.893 38 L HN 0.468 nan 8.230 nan 0.000 0.433 39 K N 0.122 120.598 120.400 0.128 0.000 2.032 39 K HA -0.285 4.033 4.320 -0.002 0.000 0.218 39 K C 2.384 179.069 176.600 0.142 0.000 1.054 39 K CA 2.474 58.832 56.287 0.117 0.000 0.941 39 K CB -0.247 32.320 32.500 0.111 0.000 0.720 39 K HN 0.456 nan 8.250 nan 0.000 0.449 40 S N -0.491 115.318 115.700 0.181 0.000 2.355 40 S HA -0.124 4.345 4.470 -0.002 0.000 0.222 40 S C 2.081 176.913 174.600 0.385 0.000 1.031 40 S CA 1.719 60.063 58.200 0.240 0.000 0.993 40 S CB -0.715 62.618 63.200 0.222 0.000 0.859 40 S HN 0.260 nan 8.310 nan 0.000 0.453 41 T N 1.967 116.726 114.554 0.343 0.000 2.643 41 T HA -0.117 4.231 4.350 -0.002 0.000 0.264 41 T C 1.991 176.777 174.700 0.142 0.000 1.045 41 T CA 1.731 63.961 62.100 0.217 0.000 1.155 41 T CB -0.637 68.263 68.868 0.053 0.000 0.863 41 T HN 0.431 nan 8.240 nan 0.000 0.420 42 Q N 1.470 121.325 119.800 0.092 0.000 2.112 42 Q HA -0.132 4.206 4.340 -0.002 0.000 0.206 42 Q C 1.982 178.042 176.000 0.100 0.000 0.987 42 Q CA 1.964 57.800 55.803 0.055 0.000 0.858 42 Q CB -0.668 28.097 28.738 0.046 0.000 0.905 42 Q HN 0.532 nan 8.270 nan 0.000 0.420 43 N N -0.532 118.257 118.700 0.149 0.000 2.058 43 N HA -0.121 4.618 4.740 -0.002 0.000 0.191 43 N C 1.517 177.181 175.510 0.256 0.000 1.037 43 N CA 1.743 54.896 53.050 0.171 0.000 0.848 43 N CB -0.505 38.079 38.487 0.162 0.000 1.021 43 N HN 0.389 nan 8.380 nan 0.000 0.422 44 A N 1.236 124.292 122.820 0.394 0.000 1.892 44 A HA -0.188 4.130 4.320 -0.002 0.000 0.218 44 A C 1.995 179.907 177.584 0.546 0.000 1.188 44 A CA 1.255 53.664 52.037 0.622 0.000 0.631 44 A CB -0.787 18.750 19.000 0.894 0.000 0.822 44 A HN 0.196 nan 8.150 nan 0.000 0.447 45 I N 0.631 121.386 120.570 0.308 0.000 2.091 45 I HA -0.261 3.908 4.170 -0.002 0.000 0.239 45 I C 2.024 178.207 176.117 0.110 0.000 1.061 45 I CA 2.067 63.412 61.300 0.075 0.000 1.317 45 I CB -1.820 36.099 38.000 -0.135 0.000 1.031 45 I HN 0.325 nan 8.210 nan 0.000 0.401 46 D N 0.936 121.390 120.400 0.091 0.000 2.106 46 D HA -0.200 4.439 4.640 -0.002 0.000 0.191 46 D C 2.127 178.465 176.300 0.063 0.000 0.997 46 D CA 1.355 55.394 54.000 0.065 0.000 0.834 46 D CB -0.388 40.448 40.800 0.061 0.000 0.956 46 D HN 0.490 nan 8.370 nan 0.000 0.448 47 E N -0.047 120.203 120.200 0.084 0.000 2.110 47 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 47 E C 2.125 178.688 176.600 -0.062 0.000 0.988 47 E CA 0.442 56.843 56.400 0.003 0.000 0.804 47 E CB 0.092 29.793 29.700 0.001 0.000 0.745 47 E HN 0.256 nan 8.360 nan 0.000 0.458 48 I N 1.448 122.031 120.570 0.021 0.000 2.333 48 I HA -0.169 4.000 4.170 -0.002 0.000 0.246 48 I C 2.796 178.943 176.117 0.051 0.000 1.106 48 I CA 1.526 62.845 61.300 0.032 0.000 1.411 48 I CB -1.582 36.548 38.000 0.216 0.000 1.082 48 I HN 0.203 nan 8.210 nan 0.000 0.420 49 T N -1.060 113.535 114.554 0.069 0.000 2.759 49 T HA -0.232 4.116 4.350 -0.002 0.000 0.269 49 T C 1.708 176.418 174.700 0.017 0.000 1.042 49 T CA 1.922 64.046 62.100 0.041 0.000 1.140 49 T CB -0.890 67.996 68.868 0.031 0.000 0.864 49 T HN 0.287 nan 8.240 nan 0.000 0.455 50 N N 1.145 119.848 118.700 0.006 0.000 2.142 50 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 50 N C 1.961 177.460 175.510 -0.018 0.000 1.023 50 N CA 1.167 54.213 53.050 -0.007 0.000 0.852 50 N CB -0.220 38.260 38.487 -0.011 0.000 0.998 50 N HN 0.513 nan 8.380 nan 0.000 0.424 51 K N 0.057 120.435 120.400 -0.036 0.000 2.057 51 K HA -0.093 4.225 4.320 -0.002 0.000 0.207 51 K C 1.674 178.261 176.600 -0.020 0.000 1.049 51 K CA 1.206 57.465 56.287 -0.046 0.000 0.931 51 K CB -0.087 32.361 32.500 -0.087 0.000 0.714 51 K HN 0.035 nan 8.250 nan 0.000 0.440 52 V N 2.405 122.316 119.914 -0.005 0.000 2.343 52 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 52 V C 1.878 177.973 176.094 0.001 0.000 1.051 52 V CA 1.895 64.198 62.300 0.005 0.000 1.036 52 V CB -0.618 31.217 31.823 0.020 0.000 0.654 52 V HN 0.419 nan 8.190 nan 0.000 0.451 53 N N 0.102 118.801 118.700 -0.000 0.000 2.244 53 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 53 N C 2.058 177.566 175.510 -0.003 0.000 1.016 53 N CA 1.535 54.584 53.050 -0.002 0.000 0.866 53 N CB -0.292 38.195 38.487 -0.001 0.000 0.980 53 N HN 0.413 nan 8.380 nan 0.000 0.430 54 S N 0.620 116.317 115.700 -0.004 0.000 2.356 54 S HA -0.038 4.430 4.470 -0.002 0.000 0.223 54 S C 2.251 176.853 174.600 0.003 0.000 1.032 54 S CA 0.715 58.914 58.200 -0.002 0.000 1.005 54 S CB -0.271 62.924 63.200 -0.008 0.000 0.867 54 S HN 0.077 nan 8.310 nan 0.000 0.449 55 V N 1.731 121.647 119.914 0.002 0.000 2.515 55 V HA -0.121 3.998 4.120 -0.002 0.000 0.250 55 V C 1.896 177.992 176.094 0.003 0.000 1.058 55 V CA 1.369 63.674 62.300 0.008 0.000 1.064 55 V CB -0.646 31.180 31.823 0.006 0.000 0.675 55 V HN 0.413 nan 8.190 nan 0.000 0.461 56 I N 0.339 120.906 120.570 -0.005 0.000 2.272 56 I HA -0.103 4.066 4.170 -0.002 0.000 0.235 56 I C 2.571 178.678 176.117 -0.017 0.000 1.071 56 I CA 1.226 62.518 61.300 -0.014 0.000 1.374 56 I CB -0.551 37.440 38.000 -0.014 0.000 1.121 56 I HN 0.358 nan 8.210 nan 0.000 0.420 57 E N 1.163 121.356 120.200 -0.010 0.000 2.472 57 E HA -0.164 4.185 4.350 -0.002 0.000 0.200 57 E C 1.231 177.828 176.600 -0.004 0.000 1.046 57 E CA 0.681 57.076 56.400 -0.009 0.000 0.871 57 E CB -0.198 29.498 29.700 -0.006 0.000 0.806 57 E HN 0.348 nan 8.360 nan 0.000 0.533 58 K N 0.210 120.612 120.400 0.003 0.000 2.487 58 K HA 0.062 4.381 4.320 -0.002 0.000 0.192 58 K C 1.589 178.199 176.600 0.016 0.000 1.027 58 K CA 0.274 56.569 56.287 0.014 0.000 1.054 58 K CB -0.109 32.404 32.500 0.023 0.000 0.824 58 K HN 0.193 nan 8.250 nan 0.000 0.510 59 M N 1.121 120.717 119.600 -0.007 0.000 2.073 59 M HA -0.106 4.373 4.480 -0.002 0.000 0.259 59 M C 1.192 177.467 176.300 -0.041 0.000 1.079 59 M CA 1.500 56.777 55.300 -0.039 0.000 1.131 59 M CB -0.340 32.203 32.600 -0.095 0.000 1.316 59 M HN 0.265 nan 8.290 nan 0.000 0.415 60 N N -0.394 118.282 118.700 -0.040 0.000 3.535 60 N HA -0.316 4.422 4.740 -0.002 0.000 0.197 60 N C 0.013 175.498 175.510 -0.041 0.000 0.207 60 N CA 3.524 56.556 53.050 -0.030 0.000 2.472 60 N CB -1.399 37.082 38.487 -0.010 0.000 1.267 60 N HN 0.884 nan 8.380 nan 0.000 0.388 61 T N -1.570 112.963 114.554 -0.036 0.000 0.541 61 T HA -0.237 4.111 4.350 -0.002 0.000 0.774 61 T C -0.216 174.476 174.700 -0.013 0.000 0.992 61 T CA 1.793 63.868 62.100 -0.041 0.000 4.077 61 T CB -0.719 68.092 68.868 -0.095 0.000 2.303 61 T HN 0.829 nan 8.240 nan 0.000 0.398 62 Q N 1.597 121.399 119.800 0.003 0.000 2.712 62 Q HA 0.674 5.013 4.340 -0.002 0.000 0.267 62 Q C -0.451 175.593 176.000 0.075 0.000 1.062 62 Q CA -1.120 54.715 55.803 0.053 0.000 0.888 62 Q CB 1.106 29.884 28.738 0.066 0.000 1.374 62 Q HN 0.745 nan 8.270 nan 0.000 0.498 63 F N 1.399 121.343 119.950 -0.010 0.000 2.506 63 F HA 0.255 4.780 4.527 -0.002 0.000 0.371 63 F C -0.622 175.178 175.800 -0.000 0.000 1.078 63 F CA 0.787 58.782 58.000 -0.008 0.000 1.195 63 F CB 0.747 39.744 39.000 -0.005 0.000 1.099 63 F HN 0.416 nan 8.300 nan 0.000 0.548 64 T N 4.961 119.454 114.554 -0.102 0.000 2.912 64 T HA 0.542 4.891 4.350 -0.002 0.000 0.299 64 T C 0.398 175.032 174.700 -0.109 0.000 1.052 64 T CA -0.208 61.880 62.100 -0.020 0.000 0.996 64 T CB 1.813 70.666 68.868 -0.026 0.000 1.070 64 T HN 0.597 nan 8.240 nan 0.000 0.465 65 A N 1.575 124.404 122.820 0.014 0.000 1.956 65 A HA 0.434 4.753 4.320 -0.002 0.000 0.212 65 A C 1.780 179.364 177.584 -0.000 0.000 1.188 65 A CA 1.143 53.187 52.037 0.011 0.000 0.675 65 A CB -0.485 18.557 19.000 0.069 0.000 0.845 65 A HN 1.110 nan 8.150 nan 0.000 0.455 66 V N -1.479 118.453 119.914 0.031 0.000 0.524 66 V HA -0.305 3.814 4.120 -0.002 0.000 0.092 66 V C 1.493 177.613 176.094 0.044 0.000 2.204 66 V CA 1.550 63.881 62.300 0.051 0.000 3.556 66 V CB -2.287 29.561 31.823 0.041 0.000 0.846 66 V HN 1.143 nan 8.190 nan 0.000 0.884 67 G N 3.104 111.915 108.800 0.017 0.000 2.298 67 G HA2 0.398 4.357 3.960 -0.002 0.000 0.263 67 G HA3 0.398 4.357 3.960 -0.002 0.000 0.263 67 G C -0.269 174.612 174.900 -0.032 0.000 1.229 67 G CA 0.156 45.257 45.100 0.002 0.000 0.976 67 G HN 0.391 nan 8.290 nan 0.000 0.459 68 K N 2.797 123.167 120.400 -0.049 0.000 2.244 68 K HA 0.297 4.616 4.320 -0.002 0.000 0.260 68 K C -0.136 176.237 176.600 -0.378 0.000 0.951 68 K CA -0.429 55.726 56.287 -0.220 0.000 0.826 68 K CB 2.625 35.042 32.500 -0.138 0.000 1.108 68 K HN 0.621 nan 8.250 nan 0.000 0.433 69 E N 2.390 122.275 120.200 -0.525 0.000 2.156 69 E HA 0.394 4.743 4.350 -0.002 0.000 0.279 69 E C -0.875 175.350 176.600 -0.626 0.000 0.965 69 E CA -0.489 55.676 56.400 -0.391 0.000 0.789 69 E CB 0.935 30.521 29.700 -0.190 0.000 1.098 69 E HN 0.231 nan 8.360 nan 0.000 0.397 70 F N 1.849 121.814 119.950 0.024 0.000 2.561 70 F HA 0.303 4.829 4.527 -0.002 0.000 0.321 70 F C 0.541 176.367 175.800 0.043 0.000 1.065 70 F CA -1.180 56.837 58.000 0.028 0.000 0.934 70 F CB 1.196 40.208 39.000 0.020 0.000 1.215 70 F HN 0.366 nan 8.300 nan 0.000 0.471 71 N N 0.050 118.910 118.700 0.267 0.000 2.482 71 N HA 0.122 4.861 4.740 -0.002 0.000 0.279 71 N C 0.859 176.503 175.510 0.224 0.000 1.182 71 N CA -0.304 52.879 53.050 0.221 0.000 0.969 71 N CB 0.372 38.986 38.487 0.211 0.000 1.201 71 N HN 0.865 nan 8.380 nan 0.000 0.523 72 H N 0.417 119.521 119.070 0.057 0.000 2.400 72 H HA -0.125 4.430 4.556 -0.002 0.000 0.295 72 H C 0.477 175.821 175.328 0.027 0.000 1.118 72 H CA 1.661 57.731 56.048 0.037 0.000 1.256 72 H CB -0.210 29.567 29.762 0.026 0.000 1.365 72 H HN 0.400 nan 8.280 nan 0.000 0.502 73 L N 1.163 122.187 121.223 -0.331 0.000 2.928 73 L HA 0.210 4.548 4.340 -0.002 0.000 0.236 73 L C 0.039 176.851 176.870 -0.097 0.000 1.290 73 L CA 0.295 54.975 54.840 -0.266 0.000 1.099 73 L CB 0.190 42.042 42.059 -0.345 0.000 1.437 73 L HN 0.422 nan 8.230 nan 0.000 0.493 74 E N -0.985 119.189 120.200 -0.043 0.000 3.254 74 E HA 0.012 4.361 4.350 -0.002 0.000 0.184 74 E C 0.944 177.458 176.600 -0.143 0.000 0.967 74 E CA -0.143 56.223 56.400 -0.058 0.000 1.311 74 E CB 0.711 30.458 29.700 0.077 0.000 1.071 74 E HN 0.028 nan 8.360 nan 0.000 0.456 75 K N 1.486 121.825 120.400 -0.101 0.000 2.152 75 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 75 K C 1.727 178.235 176.600 -0.153 0.000 1.048 75 K CA 1.454 57.680 56.287 -0.100 0.000 0.933 75 K CB 0.146 32.612 32.500 -0.058 0.000 0.721 75 K HN 0.080 nan 8.250 nan 0.000 0.447 76 R N -0.005 120.396 120.500 -0.164 0.000 2.057 76 R HA 0.045 4.384 4.340 -0.002 0.000 0.229 76 R C 2.369 178.518 176.300 -0.251 0.000 1.136 76 R CA 1.730 57.730 56.100 -0.166 0.000 0.952 76 R CB -0.605 29.623 30.300 -0.120 0.000 0.848 76 R HN 0.308 nan 8.270 nan 0.000 0.430 77 I N -0.342 120.008 120.570 -0.366 0.000 2.361 77 I HA -0.192 3.977 4.170 -0.002 0.000 0.251 77 I C 2.322 177.911 176.117 -0.879 0.000 1.133 77 I CA 1.530 62.494 61.300 -0.560 0.000 1.413 77 I CB -0.537 37.134 38.000 -0.548 0.000 1.073 77 I HN 0.210 nan 8.210 nan 0.000 0.424 78 E N 1.969 121.588 120.200 -0.968 0.000 2.047 78 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 78 E C 1.873 178.327 176.600 -0.243 0.000 0.987 78 E CA 1.428 57.459 56.400 -0.615 0.000 0.799 78 E CB 0.035 29.590 29.700 -0.241 0.000 0.752 78 E HN 0.514 nan 8.360 nan 0.000 0.449 79 N N 0.800 119.379 118.700 -0.201 0.000 2.309 79 N HA -0.141 4.597 4.740 -0.002 0.000 0.182 79 N C 1.790 177.231 175.510 -0.114 0.000 1.018 79 N CA 0.520 53.499 53.050 -0.118 0.000 0.876 79 N CB -0.301 38.130 38.487 -0.094 0.000 0.972 79 N HN 0.206 nan 8.380 nan 0.000 0.434 80 L N 1.349 122.482 121.223 -0.151 0.000 2.056 80 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 80 L C 1.732 178.545 176.870 -0.095 0.000 1.078 80 L CA 1.683 56.451 54.840 -0.120 0.000 0.749 80 L CB -1.055 40.928 42.059 -0.128 0.000 0.901 80 L HN 0.042 nan 8.230 nan 0.000 0.433 81 N N -0.194 118.459 118.700 -0.079 0.000 2.188 81 N HA -0.236 4.503 4.740 -0.002 0.000 0.184 81 N C 1.953 177.457 175.510 -0.010 0.000 1.018 81 N CA 1.589 54.647 53.050 0.014 0.000 0.858 81 N CB -0.183 38.414 38.487 0.182 0.000 0.989 81 N HN 0.418 nan 8.380 nan 0.000 0.426 82 K N 0.651 121.038 120.400 -0.022 0.000 2.057 82 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 82 K C 1.959 178.525 176.600 -0.057 0.000 1.049 82 K CA 1.166 57.441 56.287 -0.021 0.000 0.931 82 K CB -0.126 32.363 32.500 -0.018 0.000 0.714 82 K HN 0.109 nan 8.250 nan 0.000 0.440 83 K N 0.416 120.768 120.400 -0.081 0.000 2.097 83 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 83 K C 1.862 178.357 176.600 -0.175 0.000 1.049 83 K CA 1.273 57.498 56.287 -0.104 0.000 0.933 83 K CB 0.069 32.513 32.500 -0.094 0.000 0.717 83 K HN -0.001 nan 8.250 nan 0.000 0.442 84 V N 2.098 121.879 119.914 -0.222 0.000 2.261 84 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 84 V C 1.859 177.626 176.094 -0.546 0.000 1.047 84 V CA 2.167 64.200 62.300 -0.446 0.000 1.015 84 V CB -0.483 31.147 31.823 -0.322 0.000 0.642 84 V HN 0.402 nan 8.190 nan 0.000 0.446 85 D N 0.122 120.390 120.400 -0.220 0.000 2.097 85 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 85 D C 1.875 178.166 176.300 -0.015 0.000 0.989 85 D CA 1.555 55.520 54.000 -0.057 0.000 0.827 85 D CB -0.413 40.404 40.800 0.029 0.000 0.966 85 D HN 0.433 nan 8.370 nan 0.000 0.456 86 D N 0.107 120.482 120.400 -0.041 0.000 2.264 86 D HA -0.061 4.577 4.640 -0.002 0.000 0.208 86 D C 2.089 178.385 176.300 -0.006 0.000 0.966 86 D CA 0.845 54.842 54.000 -0.005 0.000 0.864 86 D CB -0.399 40.391 40.800 -0.016 0.000 0.933 86 D HN 0.260 nan 8.370 nan 0.000 0.499 87 G N 0.337 109.082 108.800 -0.091 0.000 2.394 87 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.214 87 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.214 87 G C 1.296 176.242 174.900 0.078 0.000 1.176 87 G CA 0.105 45.158 45.100 -0.079 0.000 0.786 87 G HN 0.122 nan 8.290 nan 0.000 0.533 88 F N 0.630 120.621 119.950 0.069 0.000 2.171 88 F HA 0.055 4.580 4.527 -0.002 0.000 0.300 88 F C 2.420 178.353 175.800 0.222 0.000 1.090 88 F CA 0.154 58.239 58.000 0.142 0.000 1.293 88 F CB -1.199 37.957 39.000 0.260 0.000 1.013 88 F HN 0.111 nan 8.300 nan 0.000 0.486 89 L N 0.617 122.049 121.223 0.349 0.000 1.989 89 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 89 L C 2.033 179.028 176.870 0.208 0.000 1.071 89 L CA 2.051 57.044 54.840 0.255 0.000 0.749 89 L CB -1.090 41.063 42.059 0.156 0.000 0.890 89 L HN -0.007 nan 8.230 nan 0.000 0.431 90 D N -0.386 120.098 120.400 0.139 0.000 2.149 90 D HA -0.188 4.451 4.640 -0.002 0.000 0.198 90 D C 2.277 178.641 176.300 0.107 0.000 0.990 90 D CA 2.012 56.071 54.000 0.097 0.000 0.839 90 D CB -0.078 40.743 40.800 0.035 0.000 0.948 90 D HN 0.478 nan 8.370 nan 0.000 0.460 91 I N -0.506 120.107 120.570 0.072 0.000 2.162 91 I HA -0.205 3.964 4.170 -0.002 0.000 0.238 91 I C 2.361 178.470 176.117 -0.014 0.000 1.076 91 I CA 0.938 62.215 61.300 -0.039 0.000 1.353 91 I CB -0.367 37.509 38.000 -0.207 0.000 1.063 91 I HN 0.044 nan 8.210 nan 0.000 0.408 92 W N 0.929 122.296 121.300 0.111 0.000 2.342 92 W HA -0.197 4.462 4.660 -0.002 0.000 0.297 92 W C 2.734 179.294 176.519 0.069 0.000 1.213 92 W CA 1.325 58.712 57.345 0.071 0.000 1.251 92 W CB -0.794 28.695 29.460 0.048 0.000 1.136 92 W HN 0.061 nan 8.180 nan 0.000 0.526 93 T N -0.702 114.031 114.554 0.297 0.000 2.701 93 T HA -0.299 4.050 4.350 -0.002 0.000 0.263 93 T C 1.350 176.155 174.700 0.175 0.000 1.040 93 T CA 1.518 63.741 62.100 0.204 0.000 1.147 93 T CB -0.997 67.975 68.868 0.173 0.000 0.865 93 T HN 0.109 nan 8.240 nan 0.000 0.426 94 Y N 2.914 123.253 120.300 0.066 0.000 2.128 94 Y HA -0.203 4.346 4.550 -0.002 0.000 0.284 94 Y C 2.230 178.150 175.900 0.033 0.000 1.154 94 Y CA 1.434 59.555 58.100 0.035 0.000 1.149 94 Y CB -0.537 37.929 38.460 0.010 0.000 0.976 94 Y HN 0.124 nan 8.280 nan 0.000 0.505 95 N N 0.148 118.895 118.700 0.078 0.000 2.142 95 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 95 N C 1.954 177.469 175.510 0.008 0.000 1.023 95 N CA 1.470 54.524 53.050 0.006 0.000 0.852 95 N CB -0.871 37.628 38.487 0.019 0.000 0.998 95 N HN 0.483 nan 8.380 nan 0.000 0.424 96 A N 1.429 124.300 122.820 0.085 0.000 1.898 96 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 96 A C 2.053 179.636 177.584 -0.001 0.000 1.181 96 A CA 1.145 53.226 52.037 0.074 0.000 0.620 96 A CB -0.268 18.801 19.000 0.114 0.000 0.819 96 A HN 0.165 nan 8.150 nan 0.000 0.442 97 E N -0.256 119.918 120.200 -0.043 0.000 2.072 97 E HA -0.101 4.247 4.350 -0.002 0.000 0.191 97 E C 1.943 178.459 176.600 -0.140 0.000 0.985 97 E CA 0.709 57.059 56.400 -0.082 0.000 0.801 97 E CB -0.237 29.410 29.700 -0.088 0.000 0.750 97 E HN 0.441 nan 8.360 nan 0.000 0.452 98 L N 0.525 121.602 121.223 -0.243 0.000 2.131 98 L HA -0.087 4.252 4.340 -0.002 0.000 0.206 98 L C 2.535 179.333 176.870 -0.120 0.000 1.087 98 L CA 0.658 55.355 54.840 -0.238 0.000 0.767 98 L CB -0.948 40.883 42.059 -0.381 0.000 0.917 98 L HN 0.167 nan 8.230 nan 0.000 0.441 99 L N -0.242 120.932 121.223 -0.081 0.000 1.989 99 L HA -0.208 4.130 4.340 -0.002 0.000 0.211 99 L C 2.510 179.363 176.870 -0.028 0.000 1.071 99 L CA 1.713 56.533 54.840 -0.034 0.000 0.749 99 L CB -0.549 41.511 42.059 0.002 0.000 0.890 99 L HN -0.043 nan 8.230 nan 0.000 0.431 100 V N -0.497 119.401 119.914 -0.027 0.000 2.295 100 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 100 V C 2.540 178.620 176.094 -0.024 0.000 1.049 100 V CA 2.036 64.325 62.300 -0.019 0.000 1.024 100 V CB -0.624 31.192 31.823 -0.012 0.000 0.648 100 V HN 0.432 nan 8.190 nan 0.000 0.447 101 L N -0.962 120.237 121.223 -0.039 0.000 1.971 101 L HA -0.231 4.107 4.340 -0.002 0.000 0.215 101 L C 2.477 179.330 176.870 -0.028 0.000 1.072 101 L CA 1.451 56.269 54.840 -0.037 0.000 0.758 101 L CB -0.684 41.343 42.059 -0.055 0.000 0.889 101 L HN 0.277 nan 8.230 nan 0.000 0.433 102 L N -0.567 120.635 121.223 -0.035 0.000 2.017 102 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 102 L C 2.636 179.498 176.870 -0.013 0.000 1.073 102 L CA 1.644 56.470 54.840 -0.023 0.000 0.745 102 L CB -0.843 41.199 42.059 -0.028 0.000 0.894 102 L HN 0.211 nan 8.230 nan 0.000 0.432 103 E N -0.756 119.435 120.200 -0.015 0.000 2.208 103 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 103 E C 1.959 178.554 176.600 -0.007 0.000 0.988 103 E CA 0.395 56.787 56.400 -0.013 0.000 0.828 103 E CB -0.325 29.366 29.700 -0.016 0.000 0.763 103 E HN 0.432 nan 8.360 nan 0.000 0.478 104 N N 1.024 119.722 118.700 -0.003 0.000 2.142 104 N HA -0.161 4.578 4.740 -0.002 0.000 0.186 104 N C 1.776 177.295 175.510 0.015 0.000 1.023 104 N CA 1.053 54.106 53.050 0.005 0.000 0.852 104 N CB -0.144 38.344 38.487 0.001 0.000 0.998 104 N HN 0.145 nan 8.380 nan 0.000 0.424 105 E N 0.735 120.941 120.200 0.011 0.000 2.106 105 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 105 E C 1.921 178.543 176.600 0.038 0.000 0.984 105 E CA 0.851 57.263 56.400 0.019 0.000 0.806 105 E CB -0.035 29.670 29.700 0.008 0.000 0.750 105 E HN 0.053 nan 8.360 nan 0.000 0.458 106 R N -0.404 120.114 120.500 0.030 0.000 2.096 106 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 106 R C 2.144 178.471 176.300 0.046 0.000 1.127 106 R CA 2.121 58.244 56.100 0.039 0.000 0.968 106 R CB -0.899 29.408 30.300 0.012 0.000 0.861 106 R HN 0.195 nan 8.270 nan 0.000 0.440 107 T N 0.878 115.442 114.554 0.017 0.000 2.737 107 T HA -0.017 4.332 4.350 -0.002 0.000 0.265 107 T C 1.681 176.441 174.700 0.099 0.000 1.038 107 T CA 1.203 63.301 62.100 -0.003 0.000 1.144 107 T CB -0.153 68.716 68.868 0.001 0.000 0.866 107 T HN 0.100 nan 8.240 nan 0.000 0.434 108 L N 1.203 122.502 121.223 0.126 0.000 1.990 108 L HA -0.180 4.159 4.340 -0.002 0.000 0.213 108 L C 2.444 179.399 176.870 0.141 0.000 1.072 108 L CA 1.669 56.597 54.840 0.147 0.000 0.755 108 L CB -0.785 41.313 42.059 0.066 0.000 0.889 108 L HN 0.263 nan 8.230 nan 0.000 0.432 109 D N -1.062 119.419 120.400 0.134 0.000 2.182 109 D HA -0.242 4.397 4.640 -0.002 0.000 0.201 109 D C 1.848 178.255 176.300 0.177 0.000 0.986 109 D CA 1.173 55.293 54.000 0.201 0.000 0.847 109 D CB -0.290 40.642 40.800 0.220 0.000 0.942 109 D HN 0.369 nan 8.370 nan 0.000 0.467 110 Y N 1.649 121.918 120.300 -0.051 0.000 2.097 110 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 110 Y C 2.417 178.159 175.900 -0.263 0.000 1.152 110 Y CA 1.803 59.780 58.100 -0.204 0.000 1.136 110 Y CB -0.403 37.894 38.460 -0.271 0.000 0.975 110 Y HN 0.093 nan 8.280 nan 0.000 0.498 111 H N -0.542 118.427 119.070 -0.168 0.000 2.352 111 H HA -0.173 4.382 4.556 -0.002 0.000 0.299 111 H C 1.919 177.047 175.328 -0.333 0.000 1.097 111 H CA 1.750 57.650 56.048 -0.247 0.000 1.311 111 H CB -0.537 29.155 29.762 -0.117 0.000 1.377 111 H HN 0.445 nan 8.280 nan 0.000 0.504 112 D N 0.282 120.633 120.400 -0.081 0.000 2.117 112 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 112 D C 2.448 178.622 176.300 -0.209 0.000 0.987 112 D CA 1.471 55.430 54.000 -0.068 0.000 0.829 112 D CB -0.125 40.752 40.800 0.129 0.000 0.961 112 D HN 0.281 nan 8.370 nan 0.000 0.460 113 S N 0.010 115.399 115.700 -0.518 0.000 2.353 113 S HA -0.199 4.270 4.470 -0.002 0.000 0.222 113 S C 1.859 176.073 174.600 -0.644 0.000 1.035 113 S CA 1.521 59.105 58.200 -1.027 0.000 1.025 113 S CB -0.415 61.992 63.200 -1.322 0.000 0.902 113 S HN 0.203 nan 8.310 nan 0.000 0.440 114 N N 1.360 119.630 118.700 -0.717 0.000 2.061 114 N HA -0.088 4.650 4.740 -0.002 0.000 0.193 114 N C 1.908 177.013 175.510 -0.674 0.000 1.030 114 N CA 1.627 54.202 53.050 -0.791 0.000 0.856 114 N CB -1.152 36.603 38.487 -1.220 0.000 1.023 114 N HN 0.362 nan 8.380 nan 0.000 0.424 115 V N 1.520 121.075 119.914 -0.598 0.000 2.261 115 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 115 V C 2.465 178.467 176.094 -0.154 0.000 1.047 115 V CA 1.835 63.917 62.300 -0.363 0.000 1.015 115 V CB -0.503 31.146 31.823 -0.290 0.000 0.642 115 V HN 0.317 nan 8.190 nan 0.000 0.446 116 K N 0.748 121.087 120.400 -0.101 0.000 2.057 116 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 116 K C 1.868 178.539 176.600 0.118 0.000 1.049 116 K CA 1.800 58.153 56.287 0.110 0.000 0.931 116 K CB -0.378 32.213 32.500 0.152 0.000 0.714 116 K HN 0.441 nan 8.250 nan 0.000 0.440 117 N N 0.563 119.232 118.700 -0.052 0.000 2.120 117 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 117 N C 1.636 177.149 175.510 0.005 0.000 1.024 117 N CA 1.204 54.227 53.050 -0.046 0.000 0.852 117 N CB -0.343 38.056 38.487 -0.147 0.000 1.003 117 N HN 0.128 nan 8.380 nan 0.000 0.424 118 L N 0.286 121.496 121.223 -0.022 0.000 1.994 118 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 118 L C 2.239 179.171 176.870 0.104 0.000 1.071 118 L CA 1.427 56.276 54.840 0.016 0.000 0.745 118 L CB -0.937 41.079 42.059 -0.072 0.000 0.892 118 L HN 0.163 nan 8.230 nan 0.000 0.431 119 Y N 0.301 120.662 120.300 0.101 0.000 2.081 119 Y HA -0.295 4.253 4.550 -0.002 0.000 0.280 119 Y C 2.492 178.530 175.900 0.229 0.000 1.163 119 Y CA 2.117 60.365 58.100 0.246 0.000 1.135 119 Y CB -0.067 38.606 38.460 0.355 0.000 0.970 119 Y HN 0.246 nan 8.280 nan 0.000 0.498 120 E N 0.538 120.855 120.200 0.196 0.000 2.077 120 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 120 E C 2.115 178.717 176.600 0.003 0.000 0.989 120 E CA 1.261 57.724 56.400 0.104 0.000 0.800 120 E CB -0.305 29.482 29.700 0.144 0.000 0.746 120 E HN 0.543 nan 8.360 nan 0.000 0.452 121 K N 0.494 120.899 120.400 0.008 0.000 2.152 121 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 121 K C 2.156 178.716 176.600 -0.067 0.000 1.048 121 K CA 1.036 57.320 56.287 -0.005 0.000 0.933 121 K CB 0.023 32.540 32.500 0.028 0.000 0.721 121 K HN -0.018 nan 8.250 nan 0.000 0.447 122 V N 0.719 120.538 119.914 -0.158 0.000 2.346 122 V HA -0.149 3.970 4.120 -0.002 0.000 0.244 122 V C 2.369 178.144 176.094 -0.532 0.000 1.037 122 V CA 1.239 63.309 62.300 -0.384 0.000 1.029 122 V CB -0.424 31.100 31.823 -0.497 0.000 0.663 122 V HN 0.293 nan 8.190 nan 0.000 0.454 123 R N 0.929 121.186 120.500 -0.406 0.000 2.083 123 R HA -0.195 4.144 4.340 -0.002 0.000 0.237 123 R C 2.607 178.873 176.300 -0.058 0.000 1.137 123 R CA 2.190 58.223 56.100 -0.110 0.000 0.951 123 R CB -0.428 29.895 30.300 0.039 0.000 0.851 123 R HN 0.688 nan 8.270 nan 0.000 0.434 124 S N 0.140 115.811 115.700 -0.050 0.000 2.368 124 S HA -0.185 4.284 4.470 -0.002 0.000 0.225 124 S C 1.978 176.577 174.600 -0.003 0.000 1.030 124 S CA 1.017 59.209 58.200 -0.014 0.000 0.999 124 S CB -0.323 62.877 63.200 0.001 0.000 0.844 124 S HN 0.435 nan 8.310 nan 0.000 0.459 125 Q N 0.884 120.677 119.800 -0.012 0.000 2.050 125 Q HA 0.050 4.389 4.340 -0.002 0.000 0.202 125 Q C 2.397 178.502 176.000 0.175 0.000 0.980 125 Q CA 1.669 57.533 55.803 0.102 0.000 0.840 125 Q CB -0.415 28.351 28.738 0.048 0.000 0.898 125 Q HN 0.563 nan 8.270 nan 0.000 0.424 126 L N 0.586 121.749 121.223 -0.099 0.000 2.044 126 L HA -0.136 4.203 4.340 -0.002 0.000 0.205 126 L C 1.021 178.049 176.870 0.263 0.000 1.075 126 L CA 0.809 55.611 54.840 -0.062 0.000 0.747 126 L CB -0.652 41.141 42.059 -0.443 0.000 0.903 126 L HN 0.252 nan 8.230 nan 0.000 0.435 127 K N -0.922 119.567 120.400 0.149 0.000 2.020 127 K HA -0.369 3.950 4.320 -0.002 0.000 0.142 127 K C 0.831 177.606 176.600 0.291 0.000 1.458 127 K CA 1.561 57.950 56.287 0.170 0.000 0.544 127 K CB -1.350 31.154 32.500 0.005 0.000 0.566 127 K HN -0.022 nan 8.250 nan 0.000 0.927 128 N N 1.396 120.320 118.700 0.373 0.000 2.430 128 N HA -0.071 4.668 4.740 -0.002 0.000 0.186 128 N C 1.049 176.821 175.510 0.437 0.000 1.032 128 N CA 1.306 54.574 53.050 0.364 0.000 0.893 128 N CB -0.453 38.225 38.487 0.318 0.000 0.957 128 N HN 0.292 nan 8.380 nan 0.000 0.442 129 N N -0.150 118.847 118.700 0.496 0.000 2.550 129 N HA 0.082 4.821 4.740 -0.002 0.000 0.186 129 N C -0.526 175.209 175.510 0.375 0.000 1.110 129 N CA 0.383 53.709 53.050 0.459 0.000 0.912 129 N CB 0.222 38.980 38.487 0.451 0.000 0.968 129 N HN 0.190 nan 8.380 nan 0.000 0.448 130 A N -0.478 122.467 122.820 0.209 0.000 2.547 130 A HA 0.438 4.757 4.320 -0.002 0.000 0.297 130 A C -0.840 176.680 177.584 -0.107 0.000 1.056 130 A CA -0.819 51.078 52.037 -0.234 0.000 0.688 130 A CB 1.297 19.982 19.000 -0.526 0.000 1.282 130 A HN 0.028 nan 8.150 nan 0.000 0.400 131 K N 1.361 121.500 120.400 -0.436 0.000 2.312 131 K HA 0.273 4.592 4.320 -0.002 0.000 0.287 131 K C -0.382 176.111 176.600 -0.179 0.000 1.062 131 K CA 0.066 56.231 56.287 -0.203 0.000 0.934 131 K CB 0.441 32.746 32.500 -0.324 0.000 1.027 131 K HN 0.708 nan 8.250 nan 0.000 0.478 132 E N 4.296 124.404 120.200 -0.153 0.000 2.129 132 E HA 0.049 4.398 4.350 -0.002 0.000 0.283 132 E C 0.395 176.875 176.600 -0.200 0.000 1.080 132 E CA -0.100 56.105 56.400 -0.325 0.000 0.867 132 E CB 0.399 29.953 29.700 -0.244 0.000 1.056 132 E HN 0.572 nan 8.360 nan 0.000 0.404 133 I N 0.718 121.170 120.570 -0.197 0.000 3.914 133 I HA 0.393 4.561 4.170 -0.002 0.000 0.333 133 I C 0.658 176.744 176.117 -0.053 0.000 1.449 133 I CA -0.395 60.850 61.300 -0.092 0.000 1.135 133 I CB 0.122 38.087 38.000 -0.059 0.000 1.073 133 I HN 0.530 nan 8.210 nan 0.000 0.401 134 G N 1.759 110.518 108.800 -0.069 0.000 2.819 134 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.682 134 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.682 134 G C 0.243 175.173 174.900 0.051 0.000 1.481 134 G CA -0.043 45.046 45.100 -0.018 0.000 0.904 134 G HN 0.549 nan 8.290 nan 0.000 0.563 135 N N -0.802 117.957 118.700 0.099 0.000 2.800 135 N HA -0.134 4.605 4.740 -0.002 0.000 0.250 135 N C 1.715 177.323 175.510 0.163 0.000 1.078 135 N CA 3.126 56.242 53.050 0.111 0.000 0.804 135 N CB -1.201 37.343 38.487 0.096 0.000 1.135 135 N HN 2.711 nan 8.380 nan 0.000 0.565 136 G N -1.761 107.176 108.800 0.228 0.000 2.143 136 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.249 136 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.249 136 G C 0.350 175.528 174.900 0.464 0.000 0.981 136 G CA 0.446 45.786 45.100 0.400 0.000 0.665 136 G HN 0.564 nan 8.290 nan 0.000 0.528 137 C N -0.114 119.324 119.300 0.231 0.000 2.364 137 C HA 0.838 5.297 4.460 -0.002 0.000 0.356 137 C C 0.047 174.968 174.990 -0.114 0.000 1.201 137 C CA -0.716 58.417 59.018 0.191 0.000 2.227 137 C CB 0.408 28.257 27.740 0.182 0.000 2.387 137 C HN 0.299 nan 8.230 nan 0.000 0.546 138 F N 0.995 120.969 119.950 0.041 0.000 2.493 138 F HA 0.416 4.942 4.527 -0.002 0.000 0.329 138 F C 0.252 175.935 175.800 -0.196 0.000 1.126 138 F CA -0.430 57.472 58.000 -0.163 0.000 0.937 138 F CB 1.049 39.835 39.000 -0.356 0.000 1.146 138 F HN 0.552 nan 8.300 nan 0.000 0.442 139 E N 3.518 123.637 120.200 -0.134 0.000 2.092 139 E HA 0.360 4.708 4.350 -0.002 0.000 0.271 139 E C -1.078 175.305 176.600 -0.363 0.000 0.919 139 E CA -0.638 55.671 56.400 -0.151 0.000 0.760 139 E CB 0.848 30.454 29.700 -0.157 0.000 1.106 139 E HN 0.368 nan 8.360 nan 0.000 0.408 140 F N 2.164 121.944 119.950 -0.283 0.000 2.450 140 F HA 0.058 4.584 4.527 -0.002 0.000 0.339 140 F C 0.772 176.364 175.800 -0.346 0.000 1.146 140 F CA 0.353 58.125 58.000 -0.379 0.000 1.267 140 F CB 0.454 39.147 39.000 -0.512 0.000 1.178 140 F HN 0.607 nan 8.300 nan 0.000 0.585 141 Y N -0.634 119.717 120.300 0.085 0.000 2.485 141 Y HA 0.127 4.676 4.550 -0.002 0.000 0.260 141 Y C -0.079 175.935 175.900 0.189 0.000 1.173 141 Y CA -0.501 57.673 58.100 0.123 0.000 1.252 141 Y CB -0.093 38.447 38.460 0.134 0.000 1.123 141 Y HN 0.599 nan 8.280 nan 0.000 0.524 142 H N -3.020 116.210 119.070 0.268 0.000 3.016 142 H HA 0.452 5.007 4.556 -0.002 0.000 0.362 142 H C -1.214 174.135 175.328 0.036 0.000 1.233 142 H CA -1.759 54.383 56.048 0.158 0.000 1.124 142 H CB 0.768 30.634 29.762 0.173 0.000 1.850 142 H HN -0.225 nan 8.280 nan 0.000 0.549 143 K N 1.228 121.719 120.400 0.152 0.000 2.402 143 K HA 0.242 4.561 4.320 -0.002 0.000 0.285 143 K C -0.968 175.593 176.600 -0.065 0.000 1.054 143 K CA -0.172 56.115 56.287 0.000 0.000 1.001 143 K CB 0.304 32.822 32.500 0.030 0.000 0.946 143 K HN 0.552 nan 8.250 nan 0.000 0.473 144 c N 6.359 124.738 118.600 -0.367 0.000 2.317 144 c HA 0.162 4.731 4.570 -0.002 0.000 0.306 144 c C 0.188 174.052 174.090 -0.377 0.000 1.087 144 c CA -0.940 55.066 56.329 -0.538 0.000 1.529 144 c CB -1.142 40.620 42.510 -1.247 0.000 1.880 144 c HN 0.920 nan 8.230 nan 0.000 0.417 145 D N 3.818 124.093 120.400 -0.209 0.000 2.380 145 D HA 0.005 4.644 4.640 -0.002 0.000 0.254 145 D C 0.899 177.096 176.300 -0.172 0.000 1.288 145 D CA -0.087 53.828 54.000 -0.142 0.000 1.008 145 D CB 0.507 41.268 40.800 -0.064 0.000 1.099 145 D HN 0.408 nan 8.370 nan 0.000 0.537 146 N N -0.614 118.003 118.700 -0.138 0.000 2.061 146 N HA -0.193 4.546 4.740 -0.002 0.000 0.193 146 N C 1.925 177.351 175.510 -0.140 0.000 1.030 146 N CA 2.758 55.708 53.050 -0.167 0.000 0.856 146 N CB -1.075 37.345 38.487 -0.111 0.000 1.023 146 N HN 0.769 nan 8.380 nan 0.000 0.424 147 T N -1.973 112.535 114.554 -0.076 0.000 2.746 147 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 147 T C 2.449 177.141 174.700 -0.015 0.000 1.039 147 T CA 1.379 63.458 62.100 -0.035 0.000 1.142 147 T CB -1.070 67.797 68.868 -0.003 0.000 0.866 147 T HN 0.369 nan 8.240 nan 0.000 0.444 148 c N 0.770 119.360 118.600 -0.016 0.000 2.432 148 c HA 0.090 4.659 4.570 -0.002 0.000 0.277 148 c C 2.699 176.746 174.090 -0.071 0.000 1.249 148 c CA 1.244 57.578 56.329 0.008 0.000 1.725 148 c CB -1.419 41.015 42.510 -0.128 0.000 2.028 148 c HN 0.594 nan 8.230 nan 0.000 0.477 149 M N 1.022 120.496 119.600 -0.210 0.000 2.117 149 M HA -0.078 4.401 4.480 -0.002 0.000 0.262 149 M C 1.942 178.092 176.300 -0.250 0.000 1.065 149 M CA 2.140 57.262 55.300 -0.296 0.000 1.114 149 M CB -0.757 31.577 32.600 -0.443 0.000 1.361 149 M HN 0.487 nan 8.290 nan 0.000 0.408 150 E N -0.603 119.483 120.200 -0.191 0.000 2.106 150 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 150 E C 1.980 178.534 176.600 -0.076 0.000 0.984 150 E CA 1.601 57.915 56.400 -0.144 0.000 0.806 150 E CB -0.310 29.329 29.700 -0.101 0.000 0.750 150 E HN 0.627 nan 8.360 nan 0.000 0.458 151 S N -0.794 114.901 115.700 -0.008 0.000 2.383 151 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 151 S C 2.061 176.708 174.600 0.080 0.000 1.030 151 S CA 1.372 59.614 58.200 0.070 0.000 1.002 151 S CB -0.709 62.584 63.200 0.154 0.000 0.829 151 S HN 0.123 nan 8.310 nan 0.000 0.467 152 V N 2.523 122.452 119.914 0.024 0.000 2.270 152 V HA -0.137 3.982 4.120 -0.002 0.000 0.245 152 V C 2.577 178.602 176.094 -0.116 0.000 1.043 152 V CA 2.110 64.372 62.300 -0.064 0.000 1.014 152 V CB -0.774 30.942 31.823 -0.178 0.000 0.645 152 V HN 0.526 nan 8.190 nan 0.000 0.447 153 K N 0.379 120.635 120.400 -0.242 0.000 2.365 153 K HA -0.101 4.218 4.320 -0.002 0.000 0.199 153 K C 1.962 178.548 176.600 -0.023 0.000 1.045 153 K CA 0.967 57.084 56.287 -0.282 0.000 0.962 153 K CB -0.222 31.938 32.500 -0.568 0.000 0.759 153 K HN 0.388 nan 8.250 nan 0.000 0.469 154 N N 0.263 118.956 118.700 -0.011 0.000 2.305 154 N HA -0.077 4.662 4.740 -0.002 0.000 0.179 154 N C 1.201 176.742 175.510 0.052 0.000 1.019 154 N CA 1.655 54.723 53.050 0.031 0.000 0.869 154 N CB 0.625 39.126 38.487 0.024 0.000 1.000 154 N HN 0.274 nan 8.380 nan 0.000 0.431 155 G N -1.142 107.692 108.800 0.057 0.000 2.192 155 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.193 155 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.193 155 G C 0.565 175.518 174.900 0.088 0.000 0.999 155 G CA 0.714 45.856 45.100 0.070 0.000 0.659 155 G HN 0.553 nan 8.290 nan 0.000 0.503 156 T N -1.747 112.863 114.554 0.092 0.000 3.244 156 T HA 0.424 4.772 4.350 -0.002 0.000 0.254 156 T C 0.739 175.518 174.700 0.132 0.000 1.024 156 T CA -0.112 62.041 62.100 0.089 0.000 0.920 156 T CB -0.055 68.846 68.868 0.055 0.000 1.042 156 T HN 0.777 nan 8.240 nan 0.000 0.572 157 Y N 2.549 122.885 120.300 0.059 0.000 2.717 157 Y HA 0.209 4.758 4.550 -0.002 0.000 0.330 157 Y C 0.222 176.203 175.900 0.135 0.000 1.217 157 Y CA -0.537 57.628 58.100 0.109 0.000 1.506 157 Y CB 0.387 38.916 38.460 0.115 0.000 1.268 157 Y HN 0.157 nan 8.280 nan 0.000 0.561 158 D N 6.235 126.342 120.400 -0.488 0.000 2.499 158 D HA -0.037 4.602 4.640 -0.002 0.000 0.225 158 D C 0.531 176.425 176.300 -0.675 0.000 1.124 158 D CA -0.105 53.634 54.000 -0.435 0.000 0.938 158 D CB -0.151 40.465 40.800 -0.306 0.000 1.014 158 D HN 0.814 nan 8.370 nan 0.000 0.517 159 Y N 4.733 124.693 120.300 -0.568 0.000 2.114 159 Y HA -0.134 4.415 4.550 -0.002 0.000 0.282 159 Y C -1.045 174.767 175.900 -0.147 0.000 1.165 159 Y CA 1.677 59.646 58.100 -0.218 0.000 1.148 159 Y CB -0.671 37.833 38.460 0.074 0.000 0.972 159 Y HN 0.335 nan 8.280 nan 0.000 0.504 160 P HA -0.115 nan 4.420 nan 0.000 0.226 160 P C 1.080 178.222 177.300 -0.264 0.000 1.153 160 P CA 1.502 64.540 63.100 -0.104 0.000 0.777 160 P CB -0.113 31.580 31.700 -0.011 0.000 0.794 161 K N -0.511 119.630 120.400 -0.431 0.000 2.097 161 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 161 K C 0.786 176.945 176.600 -0.735 0.000 1.050 161 K CA 1.369 57.263 56.287 -0.655 0.000 0.938 161 K CB -0.141 31.759 32.500 -1.000 0.000 0.718 161 K HN 0.193 nan 8.250 nan 0.000 0.442 162 Y N -0.259 119.807 120.300 -0.391 0.000 2.555 162 Y HA 0.237 4.785 4.550 -0.002 0.000 0.259 162 Y C 1.905 177.577 175.900 -0.380 0.000 1.179 162 Y CA -0.432 57.385 58.100 -0.473 0.000 1.230 162 Y CB 0.448 38.305 38.460 -1.005 0.000 1.146 162 Y HN -0.041 nan 8.280 nan 0.000 0.526 163 S N 1.032 116.555 115.700 -0.295 0.000 2.365 163 S HA -0.296 4.172 4.470 -0.002 0.000 0.221 163 S C 1.997 176.537 174.600 -0.100 0.000 1.037 163 S CA 2.253 60.284 58.200 -0.282 0.000 1.060 163 S CB -0.319 62.738 63.200 -0.238 0.000 0.974 163 S HN 0.769 nan 8.310 nan 0.000 0.427 164 E N 1.343 121.505 120.200 -0.064 0.000 2.106 164 E HA -0.132 4.216 4.350 -0.002 0.000 0.192 164 E C 2.009 178.616 176.600 0.012 0.000 0.984 164 E CA 1.150 57.538 56.400 -0.020 0.000 0.806 164 E CB -0.328 29.361 29.700 -0.018 0.000 0.750 164 E HN 0.594 nan 8.360 nan 0.000 0.458 165 E N 0.969 121.189 120.200 0.032 0.000 2.058 165 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 165 E C 2.085 178.767 176.600 0.137 0.000 0.997 165 E CA 1.252 57.706 56.400 0.090 0.000 0.801 165 E CB -0.168 29.612 29.700 0.132 0.000 0.746 165 E HN 0.392 nan 8.360 nan 0.000 0.450 166 A N 1.203 124.123 122.820 0.166 0.000 1.969 166 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 166 A C 2.079 179.699 177.584 0.059 0.000 1.169 166 A CA 1.359 53.532 52.037 0.226 0.000 0.635 166 A CB -0.333 18.853 19.000 0.310 0.000 0.810 166 A HN 0.123 nan 8.150 nan 0.000 0.445 167 K N -0.462 119.950 120.400 0.020 0.000 2.057 167 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 167 K C 1.875 178.458 176.600 -0.029 0.000 1.050 167 K CA 1.207 57.482 56.287 -0.019 0.000 0.935 167 K CB -0.269 32.231 32.500 -0.001 0.000 0.715 167 K HN 0.453 nan 8.250 nan 0.000 0.439 168 L N 0.896 122.121 121.223 0.003 0.000 2.017 168 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 168 L C 1.768 178.644 176.870 0.009 0.000 1.073 168 L CA 1.690 56.536 54.840 0.010 0.000 0.745 168 L CB -0.390 41.686 42.059 0.027 0.000 0.894 168 L HN 0.231 nan 8.230 nan 0.000 0.432 169 N N -1.054 117.669 118.700 0.037 0.000 2.396 169 N HA -0.087 4.651 4.740 -0.002 0.000 0.180 169 N C 1.794 177.286 175.510 -0.030 0.000 1.028 169 N CA 0.363 53.453 53.050 0.067 0.000 0.893 169 N CB -0.001 38.596 38.487 0.183 0.000 0.967 169 N HN 0.155 nan 8.380 nan 0.000 0.440 170 R N 0.777 121.144 120.500 -0.222 0.000 2.153 170 R HA 0.035 4.374 4.340 -0.002 0.000 0.218 170 R C -0.277 175.903 176.300 -0.200 0.000 1.072 170 R CA 0.573 56.395 56.100 -0.462 0.000 0.990 170 R CB 0.238 30.175 30.300 -0.606 0.000 0.889 170 R HN 0.171 nan 8.270 nan 0.000 0.452 171 E N 2.108 122.247 120.200 -0.101 0.000 1.833 171 E HA 0.015 4.364 4.350 -0.002 0.000 0.258 171 E C -0.340 176.245 176.600 -0.024 0.000 1.257 171 E CA 0.694 57.065 56.400 -0.049 0.000 1.003 171 E CB 0.206 29.890 29.700 -0.026 0.000 1.068 171 E HN 0.133 nan 8.360 nan 0.000 0.422 172 E N 0.000 120.188 120.200 -0.020 0.000 2.725 172 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 172 E CA 0.000 56.403 56.400 0.006 0.000 0.976 172 E CB 0.000 29.717 29.700 0.028 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440