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 2g9h_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.282 176.600 -0.530 0.000 1.382 4 E CA 0.000 56.241 56.400 -0.264 0.000 0.976 4 E CB 0.000 29.604 29.700 -0.159 0.000 0.812 5 H N -0.187 118.844 119.070 -0.064 0.000 2.895 5 H HA 0.592 5.147 4.556 -0.001 0.000 0.373 5 H C -1.139 174.104 175.328 -0.142 0.000 1.174 5 H CA -0.481 55.476 56.048 -0.152 0.000 1.144 5 H CB 2.285 32.004 29.762 -0.073 0.000 1.793 5 H HN -0.058 nan 8.280 nan 0.000 0.551 6 V N 3.412 123.263 119.914 -0.104 0.000 2.623 6 V HA 0.343 4.462 4.120 -0.001 0.000 0.304 6 V C -0.152 175.902 176.094 -0.067 0.000 1.054 6 V CA -0.562 61.699 62.300 -0.066 0.000 0.882 6 V CB 2.122 33.899 31.823 -0.078 0.000 1.002 6 V HN 0.506 nan 8.190 nan 0.000 0.424 7 I N 5.605 126.202 120.570 0.045 0.000 2.378 7 I HA 0.555 4.724 4.170 -0.001 0.000 0.291 7 I C -0.715 175.410 176.117 0.013 0.000 0.992 7 I CA -0.365 61.006 61.300 0.119 0.000 1.154 7 I CB 1.754 39.911 38.000 0.263 0.000 1.315 7 I HN 0.430 nan 8.210 nan 0.000 0.448 8 I N 5.820 126.351 120.570 -0.065 0.000 2.436 8 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 8 I C -0.279 175.539 176.117 -0.497 0.000 1.010 8 I CA -0.599 60.577 61.300 -0.207 0.000 1.098 8 I CB 1.886 39.797 38.000 -0.150 0.000 1.266 8 I HN 0.583 nan 8.210 nan 0.000 0.434 9 Q N 6.096 125.448 119.800 -0.747 0.000 2.349 9 Q HA 0.652 4.992 4.340 -0.001 0.000 0.254 9 Q C -1.163 174.430 176.000 -0.679 0.000 0.980 9 Q CA -0.540 54.543 55.803 -1.200 0.000 0.924 9 Q CB 1.342 29.297 28.738 -1.304 0.000 1.209 9 Q HN 0.796 nan 8.270 nan 0.000 0.445 10 A N 4.937 127.399 122.820 -0.597 0.000 2.330 10 A HA 0.575 4.894 4.320 -0.001 0.000 0.313 10 A C -1.163 176.260 177.584 -0.268 0.000 1.124 10 A CA -0.671 51.182 52.037 -0.307 0.000 0.774 10 A CB 1.088 19.999 19.000 -0.149 0.000 1.198 10 A HN 0.873 nan 8.150 nan 0.000 0.465 11 E N 0.848 120.972 120.200 -0.127 0.000 2.336 11 E HA 0.761 5.110 4.350 -0.001 0.000 0.267 11 E C -1.216 175.484 176.600 0.167 0.000 0.906 11 E CA -0.646 55.737 56.400 -0.027 0.000 0.781 11 E CB 2.400 32.111 29.700 0.018 0.000 1.261 11 E HN 0.696 nan 8.360 nan 0.000 0.436 12 F N -0.915 119.111 119.950 0.127 0.000 2.645 12 F HA 0.637 5.164 4.527 -0.001 0.000 0.310 12 F C -1.931 173.973 175.800 0.173 0.000 1.102 12 F CA -1.181 56.901 58.000 0.136 0.000 0.952 12 F CB 1.103 40.194 39.000 0.152 0.000 1.326 12 F HN 0.466 nan 8.300 nan 0.000 0.456 13 Y N 2.437 122.911 120.300 0.290 0.000 2.462 13 Y HA 0.761 5.311 4.550 -0.001 0.000 0.346 13 Y C -1.791 174.279 175.900 0.283 0.000 0.976 13 Y CA -1.267 56.959 58.100 0.210 0.000 1.044 13 Y CB 2.091 40.609 38.460 0.096 0.000 1.230 13 Y HN 0.909 nan 8.280 nan 0.000 0.455 14 L N 6.119 127.283 121.223 -0.100 0.000 2.381 14 L HA 0.575 4.914 4.340 -0.001 0.000 0.274 14 L C -1.701 175.165 176.870 -0.007 0.000 0.988 14 L CA -0.334 54.519 54.840 0.022 0.000 0.824 14 L CB 1.287 43.352 42.059 0.010 0.000 1.263 14 L HN 0.636 nan 8.230 nan 0.000 0.410 15 N N 4.868 123.632 118.700 0.108 0.000 2.430 15 N HA 0.588 5.327 4.740 -0.001 0.000 0.298 15 N C -2.060 173.479 175.510 0.049 0.000 1.130 15 N CA -1.297 51.819 53.050 0.110 0.000 0.894 15 N CB 1.795 40.373 38.487 0.152 0.000 1.209 15 N HN 0.479 nan 8.380 nan 0.000 0.503 16 P HA 0.161 nan 4.420 nan 0.000 0.253 16 P C -0.445 176.889 177.300 0.057 0.000 1.260 16 P CA 0.328 63.459 63.100 0.052 0.000 0.800 16 P CB 0.365 32.079 31.700 0.023 0.000 1.162 17 D N 0.452 120.882 120.400 0.051 0.000 2.219 17 D HA -0.105 4.534 4.640 -0.001 0.000 0.205 17 D C 0.512 176.817 176.300 0.008 0.000 0.970 17 D CA 0.576 54.606 54.000 0.049 0.000 0.851 17 D CB -0.309 40.532 40.800 0.069 0.000 0.943 17 D HN 0.132 nan 8.370 nan 0.000 0.488 18 Q N -0.337 119.446 119.800 -0.028 0.000 2.460 18 Q HA -0.157 4.182 4.340 -0.001 0.000 0.311 18 Q C -0.955 174.901 176.000 -0.240 0.000 1.396 18 Q CA 0.629 56.413 55.803 -0.032 0.000 0.838 18 Q CB -2.103 26.721 28.738 0.144 0.000 1.140 18 Q HN 0.452 nan 8.270 nan 0.000 0.415 19 S N -1.592 113.800 115.700 -0.513 0.000 2.538 19 S HA 0.908 5.377 4.470 -0.001 0.000 0.288 19 S C 0.041 174.281 174.600 -0.599 0.000 1.108 19 S CA -0.077 57.907 58.200 -0.359 0.000 0.971 19 S CB 2.758 65.902 63.200 -0.093 0.000 1.041 19 S HN 0.443 nan 8.310 nan 0.000 0.483 20 G N 0.897 109.436 108.800 -0.435 0.000 2.642 20 G HA2 0.711 4.670 3.960 -0.001 0.000 0.293 20 G HA3 0.711 4.670 3.960 -0.001 0.000 0.293 20 G C -1.674 172.928 174.900 -0.497 0.000 1.341 20 G CA -0.805 43.991 45.100 -0.507 0.000 0.916 20 G HN 0.726 nan 8.290 nan 0.000 0.474 21 E N -0.894 118.848 120.200 -0.763 0.000 2.383 21 E HA 0.480 4.829 4.350 -0.001 0.000 0.275 21 E C -2.074 174.465 176.600 -0.102 0.000 0.918 21 E CA -0.704 55.477 56.400 -0.366 0.000 0.764 21 E CB 3.219 32.698 29.700 -0.368 0.000 1.252 21 E HN 0.316 nan 8.360 nan 0.000 0.449 22 F N 3.408 123.329 119.950 -0.049 0.000 2.579 22 F HA 0.494 5.020 4.527 -0.001 0.000 0.325 22 F C -1.455 174.355 175.800 0.017 0.000 1.162 22 F CA -0.597 57.404 58.000 0.002 0.000 0.946 22 F CB 1.006 40.051 39.000 0.075 0.000 1.211 22 F HN 0.480 nan 8.300 nan 0.000 0.447 23 M N 4.382 123.780 119.600 -0.336 0.000 2.618 23 M HA 0.696 5.175 4.480 -0.001 0.000 0.281 23 M C -2.290 173.678 176.300 -0.554 0.000 1.267 23 M CA -0.613 54.524 55.300 -0.271 0.000 0.845 23 M CB 1.973 34.557 32.600 -0.027 0.000 1.732 23 M HN 0.286 nan 8.290 nan 0.000 0.461 24 F N 0.686 120.189 119.950 -0.745 0.000 2.495 24 F HA 0.638 5.164 4.527 -0.001 0.000 0.327 24 F C -0.494 175.169 175.800 -0.227 0.000 1.103 24 F CA -0.232 57.437 58.000 -0.550 0.000 0.949 24 F CB 1.552 40.108 39.000 -0.740 0.000 1.142 24 F HN 0.704 nan 8.300 nan 0.000 0.457 25 D N 3.241 123.662 120.400 0.035 0.000 2.505 25 D HA 0.228 4.867 4.640 -0.001 0.000 0.249 25 D C -1.769 174.654 176.300 0.206 0.000 1.082 25 D CA -0.286 53.780 54.000 0.110 0.000 0.839 25 D CB 1.733 42.549 40.800 0.028 0.000 1.317 25 D HN 0.367 nan 8.370 nan 0.000 0.497 26 F N 3.586 123.595 119.950 0.098 0.000 2.445 26 F HA 0.224 4.750 4.527 -0.001 0.000 0.348 26 F C -0.039 175.821 175.800 0.101 0.000 1.125 26 F CA -0.638 57.418 58.000 0.093 0.000 0.983 26 F CB 0.708 39.753 39.000 0.076 0.000 1.198 26 F HN 0.259 nan 8.300 nan 0.000 0.436 27 D N 4.584 124.738 120.400 -0.410 0.000 2.737 27 D HA -0.198 4.441 4.640 -0.001 0.000 0.233 27 D C 1.202 177.472 176.300 -0.050 0.000 1.155 27 D CA 1.878 55.706 54.000 -0.287 0.000 0.667 27 D CB -1.143 39.416 40.800 -0.402 0.000 1.060 27 D HN 1.231 nan 8.370 nan 0.000 0.427 28 G N -1.150 107.661 108.800 0.019 0.000 2.195 28 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.224 28 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.224 28 G C -0.213 174.777 174.900 0.151 0.000 0.990 28 G CA 0.142 45.293 45.100 0.084 0.000 0.639 28 G HN 0.429 nan 8.290 nan 0.000 0.514 29 D N 0.713 121.220 120.400 0.179 0.000 2.248 29 D HA 0.386 5.026 4.640 -0.001 0.000 0.246 29 D C -0.145 176.308 176.300 0.253 0.000 1.027 29 D CA -0.404 53.724 54.000 0.215 0.000 0.853 29 D CB 1.616 42.561 40.800 0.241 0.000 1.243 29 D HN 0.350 nan 8.370 nan 0.000 0.462 30 E N 2.359 122.707 120.200 0.245 0.000 2.299 30 E HA 0.054 4.403 4.350 -0.001 0.000 0.272 30 E C 0.833 177.648 176.600 0.359 0.000 1.043 30 E CA -0.210 56.343 56.400 0.255 0.000 0.895 30 E CB 0.692 30.536 29.700 0.241 0.000 1.011 30 E HN 0.424 nan 8.360 nan 0.000 0.432 31 I N 4.994 125.771 120.570 0.344 0.000 2.235 31 I HA -0.021 4.148 4.170 -0.001 0.000 0.241 31 I C 0.691 177.193 176.117 0.642 0.000 1.085 31 I CA 0.744 62.350 61.300 0.510 0.000 1.378 31 I CB -0.125 38.107 38.000 0.388 0.000 1.076 31 I HN 0.446 nan 8.210 nan 0.000 0.415 32 F N 0.046 120.135 119.950 0.232 0.000 2.741 32 F HA 0.527 5.054 4.527 -0.001 0.000 0.311 32 F C -0.758 175.087 175.800 0.076 0.000 1.149 32 F CA -1.190 56.808 58.000 -0.004 0.000 0.930 32 F CB 0.910 39.574 39.000 -0.560 0.000 1.312 32 F HN -0.006 nan 8.300 nan 0.000 0.450 33 H N -0.198 118.987 119.070 0.191 0.000 2.894 33 H HA 0.822 5.377 4.556 -0.001 0.000 0.368 33 H C -1.930 173.571 175.328 0.288 0.000 1.181 33 H CA -1.227 54.933 56.048 0.187 0.000 1.146 33 H CB 1.602 31.443 29.762 0.132 0.000 1.839 33 H HN 0.683 nan 8.280 nan 0.000 0.557 34 V N 1.791 121.946 119.914 0.402 0.000 2.394 34 V HA 0.027 4.146 4.120 -0.001 0.000 0.282 34 V C 0.218 176.498 176.094 0.309 0.000 1.031 34 V CA -0.569 61.881 62.300 0.251 0.000 0.881 34 V CB 1.182 33.140 31.823 0.226 0.000 0.982 34 V HN 0.752 nan 8.190 nan 0.000 0.451 35 D N 5.277 125.786 120.400 0.181 0.000 2.342 35 D HA 0.082 4.721 4.640 -0.001 0.000 0.260 35 D C 0.995 177.370 176.300 0.126 0.000 1.278 35 D CA -0.152 53.962 54.000 0.190 0.000 0.910 35 D CB 1.063 41.933 40.800 0.117 0.000 1.079 35 D HN 0.324 nan 8.370 nan 0.000 0.496 36 M N 3.046 122.722 119.600 0.127 0.000 2.229 36 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 36 M C 1.945 178.287 176.300 0.070 0.000 1.063 36 M CA 0.673 56.026 55.300 0.090 0.000 1.114 36 M CB -1.166 31.487 32.600 0.088 0.000 1.387 36 M HN 0.479 nan 8.290 nan 0.000 0.420 37 A N 0.528 123.391 122.820 0.073 0.000 1.855 37 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 37 A C 2.250 179.863 177.584 0.048 0.000 1.191 37 A CA 1.570 53.642 52.037 0.059 0.000 0.613 37 A CB -0.469 18.568 19.000 0.061 0.000 0.829 37 A HN 0.438 nan 8.150 nan 0.000 0.442 38 K N -0.761 119.670 120.400 0.051 0.000 2.459 38 K HA 0.013 4.332 4.320 -0.001 0.000 0.193 38 K C -0.411 176.203 176.600 0.024 0.000 1.030 38 K CA 0.164 56.473 56.287 0.037 0.000 1.026 38 K CB 0.256 32.779 32.500 0.039 0.000 0.809 38 K HN 0.231 nan 8.250 nan 0.000 0.504 39 K N 1.350 121.766 120.400 0.027 0.000 3.150 39 K HA -0.201 4.119 4.320 -0.001 0.000 0.267 39 K C -0.840 175.757 176.600 -0.005 0.000 1.028 39 K CA 1.274 57.566 56.287 0.009 0.000 0.753 39 K CB -2.391 30.107 32.500 -0.004 0.000 1.288 39 K HN 0.684 nan 8.250 nan 0.000 0.473 40 E N -1.795 118.408 120.200 0.004 0.000 2.383 40 E HA 0.461 4.810 4.350 -0.001 0.000 0.275 40 E C -1.010 175.563 176.600 -0.045 0.000 0.918 40 E CA -1.070 55.319 56.400 -0.019 0.000 0.764 40 E CB 1.225 30.918 29.700 -0.013 0.000 1.252 40 E HN -0.024 nan 8.360 nan 0.000 0.449 41 T N 1.349 115.847 114.554 -0.093 0.000 2.814 41 T HA 0.285 4.634 4.350 -0.001 0.000 0.297 41 T C -0.311 174.171 174.700 -0.363 0.000 0.956 41 T CA -0.376 61.574 62.100 -0.251 0.000 1.123 41 T CB 0.582 69.219 68.868 -0.385 0.000 0.902 41 T HN 0.305 nan 8.240 nan 0.000 0.528 42 V N 4.349 123.976 119.914 -0.479 0.000 2.350 42 V HA 0.317 4.436 4.120 -0.001 0.000 0.285 42 V C -0.567 175.317 176.094 -0.351 0.000 1.014 42 V CA -1.257 60.809 62.300 -0.391 0.000 0.831 42 V CB 0.705 32.217 31.823 -0.519 0.000 1.000 42 V HN 0.867 nan 8.190 nan 0.000 0.433 43 W N 3.648 124.980 121.300 0.053 0.000 2.218 43 W HA 0.481 5.140 4.660 -0.002 0.000 0.326 43 W C 1.476 178.053 176.519 0.096 0.000 1.276 43 W CA -0.446 56.995 57.345 0.160 0.000 1.210 43 W CB 0.560 30.105 29.460 0.143 0.000 1.143 43 W HN 0.471 nan 8.180 nan 0.000 0.563 44 R N 1.769 122.499 120.500 0.385 0.000 2.073 44 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 44 R C 0.018 176.259 176.300 -0.099 0.000 1.134 44 R CA 1.513 57.714 56.100 0.168 0.000 0.952 44 R CB -0.606 29.848 30.300 0.257 0.000 0.850 44 R HN 0.529 nan 8.270 nan 0.000 0.433 45 L N 0.906 121.831 121.223 -0.497 0.000 2.313 45 L HA 0.322 4.661 4.340 -0.001 0.000 0.283 45 L C 1.021 177.667 176.870 -0.373 0.000 1.013 45 L CA -0.580 53.912 54.840 -0.580 0.000 0.816 45 L CB 2.021 43.515 42.059 -0.943 0.000 1.236 45 L HN 0.166 nan 8.230 nan 0.000 0.419 46 E N 1.768 121.875 120.200 -0.154 0.000 2.130 46 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 46 E C 1.519 178.052 176.600 -0.111 0.000 0.998 46 E CA 1.734 58.100 56.400 -0.057 0.000 0.806 46 E CB 0.181 29.852 29.700 -0.048 0.000 0.738 46 E HN 0.717 nan 8.360 nan 0.000 0.459 47 E N 0.612 120.741 120.200 -0.117 0.000 2.265 47 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 47 E C 1.701 178.355 176.600 0.090 0.000 0.996 47 E CA 0.791 57.170 56.400 -0.035 0.000 0.832 47 E CB -0.341 29.407 29.700 0.080 0.000 0.756 47 E HN 0.227 nan 8.360 nan 0.000 0.491 48 F N 2.256 122.135 119.950 -0.118 0.000 2.120 48 F HA -0.026 4.500 4.527 -0.001 0.000 0.300 48 F C 2.675 177.942 175.800 -0.890 0.000 1.095 48 F CA 1.236 59.068 58.000 -0.281 0.000 1.249 48 F CB -1.389 37.556 39.000 -0.091 0.000 0.995 48 F HN 0.193 nan 8.300 nan 0.000 0.480 49 G N -0.720 107.500 108.800 -0.967 0.000 2.559 49 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 49 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 49 G C 1.848 176.354 174.900 -0.656 0.000 1.126 49 G CA 0.088 44.422 45.100 -1.278 0.000 0.778 49 G HN 0.268 nan 8.290 nan 0.000 0.543 50 R N -1.079 119.055 120.500 -0.610 0.000 2.236 50 R HA 0.134 4.474 4.340 -0.001 0.000 0.208 50 R C 0.978 176.759 176.300 -0.864 0.000 1.036 50 R CA 0.495 56.146 56.100 -0.749 0.000 1.001 50 R CB -0.030 29.706 30.300 -0.939 0.000 0.896 50 R HN 0.463 nan 8.270 nan 0.000 0.464 51 F N -1.254 118.528 119.950 -0.281 0.000 2.746 51 F HA 0.415 4.941 4.527 -0.002 0.000 0.313 51 F C 0.491 176.142 175.800 -0.248 0.000 1.095 51 F CA -0.443 57.422 58.000 -0.226 0.000 1.224 51 F CB 0.787 39.668 39.000 -0.199 0.000 1.060 51 F HN -0.169 nan 8.300 nan 0.000 0.584 52 A N -0.218 122.455 122.820 -0.245 0.000 2.594 52 A HA 0.774 5.093 4.320 -0.001 0.000 0.291 52 A C -0.660 176.827 177.584 -0.160 0.000 1.105 52 A CA -0.237 51.679 52.037 -0.201 0.000 0.694 52 A CB 1.165 20.040 19.000 -0.209 0.000 1.291 52 A HN 0.051 nan 8.150 nan 0.000 0.410 53 S N -0.294 115.460 115.700 0.090 0.000 2.595 53 S HA 0.862 5.332 4.470 -0.001 0.000 0.281 53 S C -1.204 173.545 174.600 0.248 0.000 1.117 53 S CA -0.544 57.804 58.200 0.246 0.000 0.873 53 S CB 1.633 64.883 63.200 0.083 0.000 1.108 53 S HN 1.741 nan 8.310 nan 0.000 0.477 54 F N 1.298 121.211 119.950 -0.063 0.000 2.561 54 F HA 0.600 5.126 4.527 -0.001 0.000 0.313 54 F C -0.602 175.096 175.800 -0.171 0.000 1.126 54 F CA -0.654 57.197 58.000 -0.248 0.000 0.918 54 F CB 1.926 40.504 39.000 -0.704 0.000 1.199 54 F HN 0.777 nan 8.300 nan 0.000 0.444 55 E N 4.796 124.410 120.200 -0.977 0.000 2.081 55 E HA 0.377 4.726 4.350 -0.001 0.000 0.270 55 E C 0.724 176.758 176.600 -0.943 0.000 1.180 55 E CA 0.576 56.525 56.400 -0.750 0.000 0.926 55 E CB 0.904 30.301 29.700 -0.505 0.000 1.035 55 E HN 0.717 nan 8.360 nan 0.000 0.418 56 A N 4.609 127.159 122.820 -0.450 0.000 1.948 56 A HA -0.296 4.024 4.320 -0.001 0.000 0.220 56 A C 1.875 179.340 177.584 -0.198 0.000 1.177 56 A CA 1.877 53.791 52.037 -0.204 0.000 0.636 56 A CB -0.417 18.534 19.000 -0.082 0.000 0.815 56 A HN 0.775 nan 8.150 nan 0.000 0.449 57 Q N -0.968 118.708 119.800 -0.207 0.000 2.181 57 Q HA -0.141 4.198 4.340 -0.001 0.000 0.205 57 Q C 2.113 178.025 176.000 -0.147 0.000 0.980 57 Q CA 1.128 56.845 55.803 -0.143 0.000 0.862 57 Q CB -0.457 28.210 28.738 -0.117 0.000 0.905 57 Q HN 0.730 nan 8.270 nan 0.000 0.429 58 G N 0.356 109.024 108.800 -0.220 0.000 2.432 58 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 58 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 58 G C 1.410 176.235 174.900 -0.125 0.000 1.135 58 G CA 0.781 45.802 45.100 -0.132 0.000 0.767 58 G HN 0.429 nan 8.290 nan 0.000 0.550 59 A N 0.715 123.363 122.820 -0.287 0.000 1.898 59 A HA 0.121 4.441 4.320 -0.001 0.000 0.216 59 A C 2.338 179.820 177.584 -0.170 0.000 1.181 59 A CA 1.079 52.753 52.037 -0.605 0.000 0.620 59 A CB -0.315 18.229 19.000 -0.760 0.000 0.819 59 A HN 0.271 nan 8.150 nan 0.000 0.442 60 L N -0.612 120.556 121.223 -0.092 0.000 2.083 60 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 60 L C 3.013 179.881 176.870 -0.004 0.000 1.083 60 L CA 1.964 56.793 54.840 -0.019 0.000 0.752 60 L CB -1.752 40.295 42.059 -0.019 0.000 0.899 60 L HN 0.468 nan 8.230 nan 0.000 0.433 61 A N 0.195 123.004 122.820 -0.017 0.000 1.877 61 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 61 A C 2.111 179.712 177.584 0.029 0.000 1.186 61 A CA 1.815 53.853 52.037 0.001 0.000 0.620 61 A CB -0.591 18.407 19.000 -0.003 0.000 0.822 61 A HN 0.389 nan 8.150 nan 0.000 0.443 62 N N 0.150 118.885 118.700 0.060 0.000 2.104 62 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 62 N C 1.482 177.058 175.510 0.110 0.000 1.024 62 N CA 1.340 54.462 53.050 0.121 0.000 0.853 62 N CB -0.299 38.336 38.487 0.247 0.000 1.008 62 N HN 0.398 nan 8.380 nan 0.000 0.424 63 I N 0.691 121.326 120.570 0.108 0.000 2.286 63 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 63 I C 2.112 178.225 176.117 -0.007 0.000 1.115 63 I CA 0.709 62.073 61.300 0.107 0.000 1.392 63 I CB -1.332 36.760 38.000 0.154 0.000 1.065 63 I HN 0.054 nan 8.210 nan 0.000 0.418 64 A N 0.669 123.477 122.820 -0.020 0.000 1.883 64 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 64 A C 2.521 180.049 177.584 -0.092 0.000 1.186 64 A CA 1.788 53.782 52.037 -0.073 0.000 0.624 64 A CB -0.959 18.020 19.000 -0.036 0.000 0.822 64 A HN 0.243 nan 8.150 nan 0.000 0.444 65 V N 0.612 120.502 119.914 -0.040 0.000 2.407 65 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 65 V C 2.111 178.178 176.094 -0.045 0.000 1.055 65 V CA 2.289 64.570 62.300 -0.030 0.000 1.049 65 V CB -0.792 31.036 31.823 0.008 0.000 0.662 65 V HN 0.504 nan 8.190 nan 0.000 0.455 66 D N -0.189 120.190 120.400 -0.036 0.000 2.117 66 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 66 D C 2.142 178.367 176.300 -0.126 0.000 0.982 66 D CA 1.271 55.264 54.000 -0.012 0.000 0.828 66 D CB -0.204 40.649 40.800 0.088 0.000 0.967 66 D HN 0.402 nan 8.370 nan 0.000 0.464 67 K N 0.782 120.941 120.400 -0.402 0.000 2.009 67 K HA -0.124 4.195 4.320 -0.001 0.000 0.210 67 K C 2.034 178.449 176.600 -0.308 0.000 1.049 67 K CA 1.430 57.268 56.287 -0.747 0.000 0.929 67 K CB -0.098 31.777 32.500 -1.043 0.000 0.714 67 K HN 0.020 nan 8.250 nan 0.000 0.440 68 A N 1.530 124.230 122.820 -0.201 0.000 1.933 68 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 68 A C 1.798 179.340 177.584 -0.070 0.000 1.175 68 A CA 1.806 53.779 52.037 -0.107 0.000 0.628 68 A CB -0.606 18.347 19.000 -0.078 0.000 0.814 68 A HN 0.412 nan 8.150 nan 0.000 0.444 69 N N -0.349 118.316 118.700 -0.059 0.000 2.216 69 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 69 N C 1.564 177.062 175.510 -0.021 0.000 1.017 69 N CA 1.264 54.296 53.050 -0.031 0.000 0.861 69 N CB -0.520 37.959 38.487 -0.014 0.000 0.986 69 N HN 0.429 nan 8.380 nan 0.000 0.428 70 L N 1.892 123.110 121.223 -0.009 0.000 2.042 70 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 70 L C 1.754 178.620 176.870 -0.006 0.000 1.076 70 L CA 1.775 56.631 54.840 0.027 0.000 0.749 70 L CB -0.641 41.484 42.059 0.111 0.000 0.893 70 L HN 0.107 nan 8.230 nan 0.000 0.432 71 E N -0.368 119.819 120.200 -0.022 0.000 2.077 71 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 71 E C 2.234 178.793 176.600 -0.068 0.000 0.989 71 E CA 1.774 58.151 56.400 -0.037 0.000 0.800 71 E CB -0.254 29.431 29.700 -0.025 0.000 0.746 71 E HN 0.575 nan 8.360 nan 0.000 0.452 72 I N 0.510 121.047 120.570 -0.055 0.000 2.163 72 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 72 I C 2.330 178.399 176.117 -0.081 0.000 1.085 72 I CA 0.915 62.179 61.300 -0.060 0.000 1.347 72 I CB -0.211 37.765 38.000 -0.040 0.000 1.044 72 I HN 0.204 nan 8.210 nan 0.000 0.408 73 M N -0.216 119.343 119.600 -0.068 0.000 2.175 73 M HA -0.119 4.360 4.480 -0.001 0.000 0.264 73 M C 2.429 178.657 176.300 -0.121 0.000 1.063 73 M CA 1.683 56.940 55.300 -0.072 0.000 1.119 73 M CB -1.506 31.070 32.600 -0.040 0.000 1.377 73 M HN 0.231 nan 8.290 nan 0.000 0.415 74 T N 0.766 115.230 114.554 -0.150 0.000 2.759 74 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 74 T C 1.962 176.346 174.700 -0.526 0.000 1.042 74 T CA 1.315 63.260 62.100 -0.259 0.000 1.140 74 T CB -0.042 68.699 68.868 -0.212 0.000 0.864 74 T HN 0.406 nan 8.240 nan 0.000 0.455 75 K N 0.323 120.447 120.400 -0.460 0.000 2.098 75 K HA 0.124 4.443 4.320 -0.001 0.000 0.203 75 K C 2.575 179.031 176.600 -0.241 0.000 1.051 75 K CA 0.393 56.387 56.287 -0.488 0.000 0.957 75 K CB -0.079 32.271 32.500 -0.249 0.000 0.738 75 K HN 0.109 nan 8.250 nan 0.000 0.447 76 R N 1.256 121.663 120.500 -0.154 0.000 2.120 76 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 76 R C 1.934 178.192 176.300 -0.070 0.000 1.123 76 R CA 1.822 57.872 56.100 -0.084 0.000 0.975 76 R CB -0.042 30.220 30.300 -0.063 0.000 0.866 76 R HN 0.163 nan 8.270 nan 0.000 0.446 77 S N 0.254 115.897 115.700 -0.094 0.000 2.650 77 S HA 0.030 4.499 4.470 -0.001 0.000 0.219 77 S C 0.157 174.738 174.600 -0.031 0.000 0.960 77 S CA -0.006 58.160 58.200 -0.056 0.000 0.925 77 S CB -0.056 63.111 63.200 -0.055 0.000 0.775 77 S HN 0.372 nan 8.310 nan 0.000 0.525 78 N N 1.074 119.749 118.700 -0.041 0.000 2.738 78 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 78 N C -0.865 174.766 175.510 0.201 0.000 1.047 78 N CA 1.098 54.202 53.050 0.089 0.000 0.707 78 N CB -2.369 36.172 38.487 0.089 0.000 0.937 78 N HN 0.663 nan 8.380 nan 0.000 0.545 79 Y N -3.403 116.895 120.300 -0.004 0.000 3.589 79 Y HA -0.277 4.272 4.550 -0.001 0.000 0.218 79 Y C 0.547 176.441 175.900 -0.010 0.000 1.234 79 Y CA 1.062 59.158 58.100 -0.007 0.000 1.576 79 Y CB -2.556 35.898 38.460 -0.010 0.000 1.487 79 Y HN 0.137 nan 8.280 nan 0.000 0.616 80 T N 2.953 117.543 114.554 0.060 0.000 2.799 80 T HA 0.341 4.690 4.350 -0.001 0.000 0.296 80 T C -1.212 173.502 174.700 0.025 0.000 0.947 80 T CA -0.845 61.277 62.100 0.037 0.000 1.141 80 T CB 0.982 69.859 68.868 0.016 0.000 0.891 80 T HN 0.156 nan 8.240 nan 0.000 0.533 81 P HA 0.486 nan 4.420 nan 0.000 0.284 81 P C -0.127 177.176 177.300 0.005 0.000 1.287 81 P CA -0.986 62.119 63.100 0.009 0.000 0.824 81 P CB 1.074 32.770 31.700 -0.007 0.000 1.180 82 I N -0.014 120.559 120.570 0.004 0.000 2.638 82 I HA 0.073 4.242 4.170 -0.001 0.000 0.286 82 I C -0.059 176.070 176.117 0.020 0.000 1.088 82 I CA 0.021 61.333 61.300 0.020 0.000 1.397 82 I CB 0.722 38.744 38.000 0.036 0.000 1.414 82 I HN 0.262 nan 8.210 nan 0.000 0.566 83 T N 6.572 121.147 114.554 0.034 0.000 2.729 83 T HA 0.176 4.525 4.350 -0.001 0.000 0.296 83 T C -0.046 174.702 174.700 0.080 0.000 0.928 83 T CA -0.541 61.584 62.100 0.042 0.000 1.045 83 T CB -0.197 68.692 68.868 0.035 0.000 0.902 83 T HN 0.464 nan 8.240 nan 0.000 0.500 84 N N 2.643 121.404 118.700 0.101 0.000 2.359 84 N HA 0.051 4.790 4.740 -0.001 0.000 0.261 84 N C -0.552 175.072 175.510 0.190 0.000 1.267 84 N CA 0.160 53.325 53.050 0.191 0.000 0.864 84 N CB 0.487 39.086 38.487 0.187 0.000 1.063 84 N HN 0.300 nan 8.380 nan 0.000 0.474 85 V N 5.251 125.310 119.914 0.243 0.000 2.407 85 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 85 V C -2.014 174.160 176.094 0.134 0.000 1.018 85 V CA -1.661 60.727 62.300 0.148 0.000 0.842 85 V CB 1.987 33.863 31.823 0.087 0.000 0.996 85 V HN 0.563 nan 8.190 nan 0.000 0.426 86 P HA 0.276 nan 4.420 nan 0.000 0.271 86 P C -2.743 174.492 177.300 -0.107 0.000 1.218 86 P CA -1.705 61.393 63.100 -0.003 0.000 0.780 86 P CB 0.299 32.019 31.700 0.034 0.000 0.901 87 P HA 0.214 nan 4.420 nan 0.000 0.278 87 P C -0.363 176.848 177.300 -0.149 0.000 1.238 87 P CA -0.108 62.874 63.100 -0.197 0.000 0.794 87 P CB 0.835 32.255 31.700 -0.468 0.000 0.955 88 E N 1.305 121.431 120.200 -0.124 0.000 2.227 88 E HA 0.349 4.698 4.350 -0.001 0.000 0.282 88 E C -0.983 175.512 176.600 -0.175 0.000 1.015 88 E CA -0.738 55.594 56.400 -0.113 0.000 0.823 88 E CB 0.785 30.441 29.700 -0.074 0.000 1.081 88 E HN 0.143 nan 8.360 nan 0.000 0.396 89 V N 3.609 123.441 119.914 -0.135 0.000 2.628 89 V HA 0.438 4.558 4.120 -0.001 0.000 0.306 89 V C -0.306 175.763 176.094 -0.040 0.000 1.045 89 V CA -0.637 61.575 62.300 -0.148 0.000 0.905 89 V CB 2.117 33.839 31.823 -0.169 0.000 0.997 89 V HN 0.743 nan 8.190 nan 0.000 0.436 90 T N 3.277 117.840 114.554 0.015 0.000 2.928 90 T HA 0.531 4.880 4.350 -0.001 0.000 0.296 90 T C -0.679 174.101 174.700 0.133 0.000 1.000 90 T CA -0.403 61.769 62.100 0.119 0.000 0.989 90 T CB 1.706 70.709 68.868 0.225 0.000 1.005 90 T HN 0.339 nan 8.240 nan 0.000 0.442 91 V N 5.633 125.638 119.914 0.153 0.000 2.435 91 V HA 0.774 4.893 4.120 -0.001 0.000 0.290 91 V C -0.032 176.182 176.094 0.201 0.000 1.030 91 V CA -0.647 61.758 62.300 0.174 0.000 0.881 91 V CB 0.940 32.889 31.823 0.211 0.000 0.983 91 V HN 0.818 nan 8.190 nan 0.000 0.445 92 L N 2.579 123.866 121.223 0.106 0.000 2.502 92 L HA 0.979 5.318 4.340 -0.001 0.000 0.253 92 L C -0.232 176.602 176.870 -0.059 0.000 1.070 92 L CA -0.702 54.200 54.840 0.103 0.000 0.871 92 L CB 2.372 44.521 42.059 0.151 0.000 1.487 92 L HN 0.595 nan 8.230 nan 0.000 0.408 93 T N -2.563 111.990 114.554 -0.001 0.000 2.948 93 T HA 0.357 4.706 4.350 -0.001 0.000 0.285 93 T C 0.460 175.185 174.700 0.041 0.000 1.019 93 T CA -0.118 61.964 62.100 -0.030 0.000 1.013 93 T CB 1.300 70.165 68.868 -0.005 0.000 1.117 93 T HN 0.866 nan 8.240 nan 0.000 0.533 94 N N -0.123 118.592 118.700 0.026 0.000 2.412 94 N HA 0.119 4.858 4.740 -0.001 0.000 0.184 94 N C 0.068 175.584 175.510 0.010 0.000 1.101 94 N CA 0.107 53.170 53.050 0.022 0.000 0.881 94 N CB -0.178 38.308 38.487 -0.002 0.000 0.969 94 N HN 0.861 nan 8.380 nan 0.000 0.459 95 S N -2.497 113.211 115.700 0.014 0.000 2.595 95 S HA 0.537 5.006 4.470 -0.001 0.000 0.270 95 S C -3.326 171.291 174.600 0.028 0.000 1.145 95 S CA -1.252 56.954 58.200 0.010 0.000 0.825 95 S CB 1.246 64.432 63.200 -0.023 0.000 1.107 95 S HN -0.131 nan 8.310 nan 0.000 0.461 96 P HA 0.261 nan 4.420 nan 0.000 0.267 96 P C -0.936 176.376 177.300 0.020 0.000 1.201 96 P CA -0.371 62.766 63.100 0.062 0.000 0.775 96 P CB 0.287 32.021 31.700 0.057 0.000 0.854 97 V N 3.438 123.378 119.914 0.042 0.000 2.370 97 V HA 0.239 4.358 4.120 -0.001 0.000 0.279 97 V C 0.317 176.268 176.094 -0.239 0.000 1.029 97 V CA -0.169 62.047 62.300 -0.140 0.000 0.870 97 V CB 0.909 32.657 31.823 -0.125 0.000 0.984 97 V HN 0.462 nan 8.190 nan 0.000 0.451 98 E N 3.232 123.264 120.200 -0.280 0.000 2.222 98 E HA 0.364 4.713 4.350 -0.001 0.000 0.267 98 E C -0.655 175.818 176.600 -0.211 0.000 0.884 98 E CA -1.253 55.055 56.400 -0.153 0.000 0.764 98 E CB 2.731 32.390 29.700 -0.068 0.000 1.169 98 E HN 0.492 nan 8.360 nan 0.000 0.413 99 L N 4.544 125.759 121.223 -0.014 0.000 2.737 99 L HA -0.156 4.183 4.340 -0.001 0.000 0.279 99 L C 1.227 178.085 176.870 -0.019 0.000 1.200 99 L CA 1.181 56.062 54.840 0.067 0.000 0.952 99 L CB -0.571 41.607 42.059 0.198 0.000 1.240 99 L HN 0.693 nan 8.230 nan 0.000 0.486 100 R N 2.364 122.832 120.500 -0.054 0.000 3.627 100 R HA -0.222 4.118 4.340 -0.001 0.000 0.281 100 R C -0.918 175.317 176.300 -0.108 0.000 1.140 100 R CA 1.469 57.527 56.100 -0.069 0.000 0.761 100 R CB -2.368 27.923 30.300 -0.015 0.000 1.181 100 R HN 0.734 nan 8.270 nan 0.000 0.472 101 E N 1.083 121.183 120.200 -0.167 0.000 2.129 101 E HA 0.332 4.681 4.350 -0.001 0.000 0.268 101 E C -2.384 174.056 176.600 -0.267 0.000 0.900 101 E CA -2.555 53.741 56.400 -0.174 0.000 0.755 101 E CB 1.627 31.239 29.700 -0.146 0.000 1.117 101 E HN 0.105 nan 8.360 nan 0.000 0.410 102 P HA -0.113 nan 4.420 nan 0.000 0.263 102 P C -0.555 176.527 177.300 -0.364 0.000 1.168 102 P CA 0.553 63.471 63.100 -0.302 0.000 0.759 102 P CB 0.481 32.065 31.700 -0.193 0.000 0.782 103 N N 1.389 119.765 118.700 -0.541 0.000 3.157 103 N HA 0.556 5.296 4.740 -0.001 0.000 0.291 103 N C -1.907 173.429 175.510 -0.290 0.000 1.515 103 N CA -0.502 52.276 53.050 -0.452 0.000 0.807 103 N CB 1.838 39.970 38.487 -0.591 0.000 1.672 103 N HN -0.024 nan 8.380 nan 0.000 0.592 104 V N 1.600 121.471 119.914 -0.072 0.000 2.668 104 V HA 0.449 4.568 4.120 -0.001 0.000 0.304 104 V C -0.344 175.757 176.094 0.010 0.000 1.071 104 V CA -0.677 61.631 62.300 0.014 0.000 0.894 104 V CB 1.883 33.689 31.823 -0.029 0.000 1.008 104 V HN 0.473 nan 8.190 nan 0.000 0.425 105 L N 5.578 126.679 121.223 -0.203 0.000 2.290 105 L HA 0.538 4.877 4.340 -0.001 0.000 0.284 105 L C -0.534 176.292 176.870 -0.073 0.000 1.078 105 L CA -0.149 54.414 54.840 -0.461 0.000 0.815 105 L CB 1.124 42.538 42.059 -1.075 0.000 1.162 105 L HN 0.503 nan 8.230 nan 0.000 0.435 106 I N 3.035 123.663 120.570 0.097 0.000 2.354 106 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 106 I C -0.360 175.941 176.117 0.307 0.000 0.989 106 I CA -0.338 61.119 61.300 0.262 0.000 1.188 106 I CB 1.803 39.972 38.000 0.281 0.000 1.342 106 I HN 0.531 nan 8.210 nan 0.000 0.457 107 c N 7.752 126.532 118.600 0.299 0.000 2.239 107 c HA 0.462 5.031 4.570 -0.001 0.000 0.323 107 c C -0.361 173.764 174.090 0.058 0.000 1.205 107 c CA -0.584 55.772 56.329 0.044 0.000 1.584 107 c CB -0.547 41.719 42.510 -0.407 0.000 2.201 107 c HN 0.612 nan 8.230 nan 0.000 0.475 108 F N 7.550 127.436 119.950 -0.108 0.000 2.404 108 F HA 0.727 5.253 4.527 -0.002 0.000 0.354 108 F C -0.432 175.232 175.800 -0.227 0.000 1.122 108 F CA -1.212 56.634 58.000 -0.257 0.000 1.080 108 F CB 0.573 39.440 39.000 -0.221 0.000 1.131 108 F HN 0.480 nan 8.300 nan 0.000 0.471 109 I N 5.801 125.921 120.570 -0.749 0.000 2.378 109 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 109 I C -0.880 174.841 176.117 -0.660 0.000 0.992 109 I CA -0.404 60.532 61.300 -0.606 0.000 1.154 109 I CB 1.625 39.363 38.000 -0.437 0.000 1.315 109 I HN 0.486 nan 8.210 nan 0.000 0.448 110 D N 4.549 124.671 120.400 -0.463 0.000 2.661 110 D HA 0.387 5.026 4.640 -0.001 0.000 0.228 110 D C -0.871 175.401 176.300 -0.047 0.000 1.183 110 D CA -0.698 53.068 54.000 -0.389 0.000 0.844 110 D CB 1.509 41.916 40.800 -0.655 0.000 1.555 110 D HN 0.418 nan 8.370 nan 0.000 0.453 111 K N 0.861 121.201 120.400 -0.101 0.000 3.125 111 K HA -0.187 4.132 4.320 -0.001 0.000 0.268 111 K C -0.806 175.784 176.600 -0.017 0.000 1.078 111 K CA 0.792 57.028 56.287 -0.085 0.000 0.775 111 K CB -1.888 30.579 32.500 -0.055 0.000 1.253 111 K HN 0.381 nan 8.250 nan 0.000 0.486 112 F N -2.703 117.174 119.950 -0.121 0.000 2.603 112 F HA 0.839 5.365 4.527 -0.001 0.000 0.317 112 F C -0.208 175.613 175.800 0.035 0.000 1.066 112 F CA -0.931 56.963 58.000 -0.177 0.000 0.941 112 F CB 2.517 41.233 39.000 -0.473 0.000 1.291 112 F HN -0.155 nan 8.300 nan 0.000 0.472 113 T N 2.337 117.040 114.554 0.248 0.000 2.957 113 T HA 0.470 4.819 4.350 -0.001 0.000 0.336 113 T C -3.170 171.785 174.700 0.424 0.000 1.462 113 T CA -1.300 60.979 62.100 0.299 0.000 1.073 113 T CB 2.033 71.019 68.868 0.197 0.000 1.319 113 T HN 0.626 nan 8.240 nan 0.000 0.485 114 P HA 0.329 nan 4.420 nan 0.000 0.274 114 P C -2.713 174.515 177.300 -0.119 0.000 1.256 114 P CA -1.518 61.626 63.100 0.074 0.000 0.795 114 P CB -0.295 31.458 31.700 0.089 0.000 1.038 115 P HA 0.127 nan 4.420 nan 0.000 0.237 115 P C -0.825 175.751 177.300 -1.206 0.000 1.788 115 P CA 0.145 62.305 63.100 -1.568 0.000 1.061 115 P CB -0.208 29.772 31.700 -2.866 0.000 1.967 116 V N 3.189 122.818 119.914 -0.476 0.000 2.711 116 V HA 0.459 4.578 4.120 -0.001 0.000 0.304 116 V C 0.061 175.997 176.094 -0.262 0.000 1.097 116 V CA -0.817 61.273 62.300 -0.350 0.000 0.906 116 V CB 2.592 34.085 31.823 -0.549 0.000 1.015 116 V HN 0.283 nan 8.190 nan 0.000 0.427 117 V N 1.345 121.197 119.914 -0.103 0.000 3.087 117 V HA 0.752 4.871 4.120 -0.001 0.000 0.306 117 V C -1.102 174.882 176.094 -0.184 0.000 1.187 117 V CA -0.855 61.325 62.300 -0.201 0.000 0.999 117 V CB 2.417 34.103 31.823 -0.227 0.000 1.049 117 V HN 0.776 nan 8.190 nan 0.000 0.431 118 N N 1.193 119.749 118.700 -0.241 0.000 2.483 118 N HA 0.698 5.437 4.740 -0.001 0.000 0.267 118 N C -1.283 174.069 175.510 -0.262 0.000 0.998 118 N CA -0.305 52.627 53.050 -0.196 0.000 0.918 118 N CB 1.856 40.244 38.487 -0.164 0.000 1.215 118 N HN 0.766 nan 8.380 nan 0.000 0.500 119 V N 2.553 122.280 119.914 -0.312 0.000 2.417 119 V HA 0.575 4.694 4.120 -0.001 0.000 0.291 119 V C -0.206 175.670 176.094 -0.363 0.000 1.024 119 V CA -0.495 61.505 62.300 -0.501 0.000 0.861 119 V CB 1.602 32.809 31.823 -1.026 0.000 0.985 119 V HN 0.676 nan 8.190 nan 0.000 0.436 120 T N 3.455 117.804 114.554 -0.343 0.000 2.848 120 T HA 0.443 4.792 4.350 -0.001 0.000 0.285 120 T C -0.925 173.645 174.700 -0.215 0.000 0.995 120 T CA -0.391 61.599 62.100 -0.183 0.000 0.970 120 T CB 1.013 69.830 68.868 -0.084 0.000 0.976 120 T HN 0.566 nan 8.240 nan 0.000 0.441 121 W N 2.881 124.177 121.300 -0.008 0.000 2.365 121 W HA 0.658 5.317 4.660 -0.002 0.000 0.316 121 W C -0.460 176.094 176.519 0.058 0.000 1.164 121 W CA -0.825 56.542 57.345 0.036 0.000 1.204 121 W CB 0.714 30.212 29.460 0.064 0.000 1.213 121 W HN 0.346 nan 8.180 nan 0.000 0.539 122 L N 3.690 125.127 121.223 0.357 0.000 2.386 122 L HA 0.579 4.918 4.340 -0.001 0.000 0.271 122 L C -0.117 176.853 176.870 0.166 0.000 0.993 122 L CA -1.196 53.766 54.840 0.203 0.000 0.819 122 L CB 1.976 44.109 42.059 0.123 0.000 1.294 122 L HN 0.324 nan 8.230 nan 0.000 0.414 123 R N 3.243 123.752 120.500 0.015 0.000 2.360 123 R HA 0.321 4.660 4.340 -0.001 0.000 0.318 123 R C -0.647 175.557 176.300 -0.160 0.000 0.950 123 R CA -0.412 55.528 56.100 -0.267 0.000 0.837 123 R CB 0.755 30.854 30.300 -0.336 0.000 1.165 123 R HN 0.807 nan 8.270 nan 0.000 0.458 124 N N 3.232 121.834 118.700 -0.162 0.000 2.740 124 N HA -0.219 4.521 4.740 -0.001 0.000 0.248 124 N C 0.647 176.147 175.510 -0.017 0.000 1.062 124 N CA 1.472 54.479 53.050 -0.071 0.000 0.704 124 N CB -1.109 37.335 38.487 -0.072 0.000 0.968 124 N HN 1.103 nan 8.380 nan 0.000 0.547 125 G N -1.771 107.034 108.800 0.009 0.000 2.320 125 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.242 125 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.242 125 G C 0.153 175.068 174.900 0.026 0.000 1.033 125 G CA 0.925 46.039 45.100 0.024 0.000 0.620 125 G HN 0.476 nan 8.290 nan 0.000 0.517 126 K N 1.901 122.313 120.400 0.020 0.000 2.156 126 K HA 0.597 4.916 4.320 -0.001 0.000 0.271 126 K C -2.439 174.193 176.600 0.054 0.000 0.995 126 K CA -2.067 54.238 56.287 0.030 0.000 0.890 126 K CB 1.440 33.953 32.500 0.020 0.000 1.073 126 K HN 0.081 nan 8.250 nan 0.000 0.454 127 P HA 0.057 nan 4.420 nan 0.000 0.268 127 P C -0.987 176.377 177.300 0.106 0.000 1.205 127 P CA -0.350 62.804 63.100 0.091 0.000 0.771 127 P CB 0.689 32.431 31.700 0.069 0.000 0.858 128 V N 2.676 122.685 119.914 0.158 0.000 2.531 128 V HA 0.338 4.457 4.120 -0.001 0.000 0.301 128 V C 0.906 177.100 176.094 0.166 0.000 1.034 128 V CA -0.111 62.278 62.300 0.149 0.000 0.865 128 V CB 1.727 33.650 31.823 0.166 0.000 0.995 128 V HN 0.734 nan 8.190 nan 0.000 0.424 129 T N -1.201 113.424 114.554 0.118 0.000 2.958 129 T HA 0.052 4.401 4.350 -0.001 0.000 0.256 129 T C 0.685 175.434 174.700 0.082 0.000 0.983 129 T CA 0.090 62.260 62.100 0.117 0.000 0.924 129 T CB 0.080 69.008 68.868 0.100 0.000 1.136 129 T HN 0.527 nan 8.240 nan 0.000 0.506 130 T N 2.825 117.414 114.554 0.060 0.000 2.738 130 T HA 0.401 4.750 4.350 -0.001 0.000 0.277 130 T C 1.586 176.300 174.700 0.024 0.000 0.981 130 T CA 0.823 62.947 62.100 0.040 0.000 1.211 130 T CB -0.237 68.651 68.868 0.035 0.000 0.932 130 T HN 0.900 nan 8.240 nan 0.000 0.522 131 G N 2.214 111.030 108.800 0.027 0.000 2.184 131 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 131 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 131 G C 0.385 175.303 174.900 0.031 0.000 0.975 131 G CA 0.113 45.223 45.100 0.016 0.000 0.642 131 G HN 1.390 nan 8.290 nan 0.000 0.536 132 V N -0.515 119.437 119.914 0.062 0.000 2.963 132 V HA 0.784 4.903 4.120 -0.001 0.000 0.306 132 V C 0.430 176.619 176.094 0.158 0.000 1.077 132 V CA 0.561 62.937 62.300 0.128 0.000 1.124 132 V CB 1.434 33.395 31.823 0.230 0.000 0.987 132 V HN 1.861 nan 8.190 nan 0.000 0.487 133 S N 2.273 118.108 115.700 0.225 0.000 2.688 133 S HA 0.847 5.316 4.470 -0.001 0.000 0.275 133 S C -1.002 173.721 174.600 0.204 0.000 1.175 133 S CA -0.380 57.937 58.200 0.195 0.000 0.818 133 S CB 2.151 65.451 63.200 0.168 0.000 1.157 133 S HN 1.400 nan 8.310 nan 0.000 0.482 134 E N -0.650 119.599 120.200 0.081 0.000 2.401 134 E HA 0.548 4.897 4.350 -0.001 0.000 0.280 134 E C -0.836 175.736 176.600 -0.048 0.000 1.039 134 E CA -1.129 55.156 56.400 -0.191 0.000 0.814 134 E CB 1.058 30.338 29.700 -0.701 0.000 1.275 134 E HN 0.795 nan 8.360 nan 0.000 0.448 135 T N -1.575 112.959 114.554 -0.034 0.000 2.810 135 T HA 0.542 4.891 4.350 -0.001 0.000 0.277 135 T C 0.966 175.584 174.700 -0.137 0.000 0.973 135 T CA -0.214 61.910 62.100 0.040 0.000 0.949 135 T CB 0.943 69.944 68.868 0.222 0.000 1.075 135 T HN 0.725 nan 8.240 nan 0.000 0.537 136 V N -1.757 118.089 119.914 -0.113 0.000 3.596 136 V HA 0.550 4.669 4.120 -0.001 0.000 0.288 136 V C 0.020 176.060 176.094 -0.091 0.000 1.021 136 V CA -1.293 60.903 62.300 -0.175 0.000 1.020 136 V CB -0.488 31.240 31.823 -0.159 0.000 1.243 136 V HN 0.740 nan 8.190 nan 0.000 0.433 137 F N 1.553 121.606 119.950 0.172 0.000 2.472 137 F HA 0.544 5.070 4.527 -0.002 0.000 0.364 137 F C 0.350 176.345 175.800 0.326 0.000 1.090 137 F CA -0.034 58.108 58.000 0.238 0.000 1.188 137 F CB 0.241 39.286 39.000 0.075 0.000 1.105 137 F HN 0.268 nan 8.300 nan 0.000 0.536 138 L N 5.870 127.341 121.223 0.413 0.000 2.334 138 L HA 0.536 4.875 4.340 -0.001 0.000 0.275 138 L C -2.198 174.777 176.870 0.176 0.000 1.036 138 L CA -2.306 52.702 54.840 0.280 0.000 0.807 138 L CB 1.299 43.519 42.059 0.269 0.000 1.231 138 L HN 0.330 nan 8.230 nan 0.000 0.438 139 P HA 0.341 nan 4.420 nan 0.000 0.274 139 P C -1.145 176.088 177.300 -0.112 0.000 1.246 139 P CA -0.484 62.558 63.100 -0.098 0.000 0.795 139 P CB 1.026 32.682 31.700 -0.073 0.000 1.006 140 R N 0.015 120.392 120.500 -0.206 0.000 2.837 140 R HA 0.256 4.595 4.340 -0.001 0.000 0.271 140 R C 1.043 177.225 176.300 -0.196 0.000 0.993 140 R CA -0.667 55.333 56.100 -0.166 0.000 0.931 140 R CB 1.340 31.521 30.300 -0.197 0.000 1.206 140 R HN 0.387 nan 8.270 nan 0.000 0.474 141 E N 0.612 120.699 120.200 -0.188 0.000 2.338 141 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 141 E C 0.300 176.593 176.600 -0.511 0.000 1.007 141 E CA 1.200 57.450 56.400 -0.249 0.000 0.849 141 E CB 0.152 29.753 29.700 -0.165 0.000 0.774 141 E HN 0.490 nan 8.360 nan 0.000 0.506 142 D N -1.350 118.781 120.400 -0.449 0.000 2.339 142 D HA -0.091 4.548 4.640 -0.001 0.000 0.217 142 D C 0.020 176.022 176.300 -0.497 0.000 1.050 142 D CA 0.098 53.803 54.000 -0.491 0.000 0.856 142 D CB -0.004 40.645 40.800 -0.251 0.000 0.922 142 D HN 0.117 nan 8.370 nan 0.000 0.518 143 H N -1.449 117.478 119.070 -0.238 0.000 3.428 143 H HA -0.144 4.411 4.556 -0.001 0.000 0.204 143 H C 0.215 175.234 175.328 -0.515 0.000 1.078 143 H CA 0.612 56.455 56.048 -0.342 0.000 1.183 143 H CB -2.198 27.427 29.762 -0.228 0.000 1.132 143 H HN 0.296 nan 8.280 nan 0.000 0.323 144 L N -0.503 120.494 121.223 -0.376 0.000 2.505 144 L HA 0.444 4.783 4.340 -0.001 0.000 0.226 144 L C 0.796 177.214 176.870 -0.752 0.000 1.211 144 L CA -0.225 54.348 54.840 -0.444 0.000 0.828 144 L CB 0.253 42.159 42.059 -0.255 0.000 1.331 144 L HN -0.149 nan 8.230 nan 0.000 0.513 145 F N -1.131 118.444 119.950 -0.626 0.000 2.579 145 F HA 0.600 5.126 4.527 -0.002 0.000 0.324 145 F C -0.028 175.385 175.800 -0.645 0.000 1.058 145 F CA -0.704 56.895 58.000 -0.668 0.000 0.944 145 F CB 1.765 40.212 39.000 -0.922 0.000 1.245 145 F HN 0.185 nan 8.300 nan 0.000 0.477 146 R N 0.989 121.456 120.500 -0.055 0.000 2.854 146 R HA 0.730 5.069 4.340 -0.001 0.000 0.271 146 R C -1.357 175.027 176.300 0.140 0.000 0.996 146 R CA -1.166 54.935 56.100 0.002 0.000 0.961 146 R CB 2.415 32.792 30.300 0.128 0.000 1.182 146 R HN 0.566 nan 8.270 nan 0.000 0.479 147 K N 1.619 122.019 120.400 -0.001 0.000 2.557 147 K HA 0.390 4.709 4.320 -0.001 0.000 0.261 147 K C -1.754 174.788 176.600 -0.098 0.000 0.932 147 K CA -0.560 55.734 56.287 0.012 0.000 0.829 147 K CB 1.261 33.752 32.500 -0.014 0.000 1.358 147 K HN 0.321 nan 8.250 nan 0.000 0.430 148 F N 1.925 121.897 119.950 0.037 0.000 2.495 148 F HA 0.425 4.951 4.527 -0.001 0.000 0.327 148 F C -0.087 175.479 175.800 -0.390 0.000 1.103 148 F CA -0.561 57.381 58.000 -0.097 0.000 0.949 148 F CB 1.609 40.507 39.000 -0.171 0.000 1.142 148 F HN 0.480 nan 8.300 nan 0.000 0.457 149 H N 1.166 120.089 119.070 -0.245 0.000 2.569 149 H HA 0.592 5.147 4.556 -0.001 0.000 0.357 149 H C -1.457 173.817 175.328 -0.090 0.000 1.153 149 H CA -0.908 55.059 56.048 -0.136 0.000 1.193 149 H CB 1.516 31.232 29.762 -0.077 0.000 1.602 149 H HN 0.428 nan 8.280 nan 0.000 0.523 150 Y N 1.282 121.895 120.300 0.521 0.000 2.442 150 Y HA 0.415 4.964 4.550 -0.001 0.000 0.344 150 Y C -1.099 174.788 175.900 -0.022 0.000 0.976 150 Y CA -1.008 57.240 58.100 0.247 0.000 1.040 150 Y CB 1.792 40.308 38.460 0.093 0.000 1.228 150 Y HN 0.392 nan 8.280 nan 0.000 0.451 151 L N 5.995 127.011 121.223 -0.345 0.000 2.415 151 L HA 0.681 5.020 4.340 -0.001 0.000 0.268 151 L C -3.011 173.660 176.870 -0.331 0.000 0.984 151 L CA -2.398 52.050 54.840 -0.653 0.000 0.853 151 L CB 1.614 42.683 42.059 -1.651 0.000 1.215 151 L HN 0.256 nan 8.230 nan 0.000 0.419 152 P HA 0.289 nan 4.420 nan 0.000 0.268 152 P C -1.381 175.923 177.300 0.007 0.000 1.204 152 P CA 0.362 63.422 63.100 -0.067 0.000 0.768 152 P CB 0.297 31.953 31.700 -0.073 0.000 0.842 153 F N 1.931 121.726 119.950 -0.257 0.000 2.662 153 F HA 0.655 5.181 4.527 -0.002 0.000 0.312 153 F C -2.197 173.522 175.800 -0.134 0.000 1.113 153 F CA -1.801 56.079 58.000 -0.200 0.000 0.951 153 F CB 0.721 39.516 39.000 -0.342 0.000 1.344 153 F HN 0.007 nan 8.300 nan 0.000 0.462 154 L N 3.924 125.055 121.223 -0.152 0.000 2.276 154 L HA 0.644 4.983 4.340 -0.001 0.000 0.286 154 L C -2.550 174.263 176.870 -0.095 0.000 1.024 154 L CA -2.304 52.400 54.840 -0.225 0.000 0.826 154 L CB 0.765 42.788 42.059 -0.061 0.000 1.211 154 L HN 0.409 nan 8.230 nan 0.000 0.422 155 P HA 0.161 nan 4.420 nan 0.000 0.262 155 P C -1.103 176.298 177.300 0.167 0.000 1.182 155 P CA 0.180 63.273 63.100 -0.012 0.000 0.761 155 P CB 0.656 32.111 31.700 -0.408 0.000 0.795 156 S N 0.403 116.332 115.700 0.381 0.000 2.579 156 S HA 0.433 4.902 4.470 -0.001 0.000 0.272 156 S C 0.960 175.799 174.600 0.398 0.000 1.141 156 S CA -0.030 58.371 58.200 0.336 0.000 0.843 156 S CB 1.047 64.384 63.200 0.228 0.000 1.122 156 S HN 0.393 nan 8.310 nan 0.000 0.468 157 T N -1.051 113.658 114.554 0.259 0.000 3.023 157 T HA 0.140 4.489 4.350 -0.001 0.000 0.266 157 T C 0.905 175.658 174.700 0.089 0.000 1.093 157 T CA 0.701 62.883 62.100 0.136 0.000 1.129 157 T CB -0.320 68.570 68.868 0.036 0.000 0.899 157 T HN 0.593 nan 8.240 nan 0.000 0.491 158 E N 1.348 121.608 120.200 0.100 0.000 2.442 158 E HA 0.117 4.466 4.350 -0.001 0.000 0.195 158 E C -0.248 176.378 176.600 0.043 0.000 1.030 158 E CA 0.213 56.646 56.400 0.056 0.000 0.869 158 E CB 0.070 29.798 29.700 0.047 0.000 0.857 158 E HN 0.620 nan 8.360 nan 0.000 0.505 159 D N 0.494 120.945 120.400 0.084 0.000 2.210 159 D HA 0.235 4.875 4.640 -0.001 0.000 0.249 159 D C -0.263 176.021 176.300 -0.027 0.000 1.062 159 D CA -0.370 53.629 54.000 -0.003 0.000 0.891 159 D CB 2.362 43.180 40.800 0.029 0.000 1.186 159 D HN -0.287 nan 8.370 nan 0.000 0.432 160 V N 2.683 122.493 119.914 -0.174 0.000 2.483 160 V HA 0.306 4.425 4.120 -0.001 0.000 0.297 160 V C -0.833 175.127 176.094 -0.223 0.000 1.027 160 V CA -0.817 61.390 62.300 -0.156 0.000 0.855 160 V CB 0.734 32.469 31.823 -0.147 0.000 0.995 160 V HN 0.390 nan 8.190 nan 0.000 0.424 161 Y N 1.672 122.000 120.300 0.047 0.000 2.457 161 Y HA 0.630 5.179 4.550 -0.001 0.000 0.333 161 Y C 0.268 176.279 175.900 0.185 0.000 1.119 161 Y CA -0.670 57.512 58.100 0.137 0.000 1.143 161 Y CB 1.631 40.180 38.460 0.149 0.000 1.230 161 Y HN 0.531 nan 8.280 nan 0.000 0.469 162 D N 0.561 121.191 120.400 0.385 0.000 2.738 162 D HA 0.200 4.839 4.640 -0.001 0.000 0.237 162 D C -1.519 174.903 176.300 0.203 0.000 1.123 162 D CA -0.345 53.829 54.000 0.289 0.000 0.856 162 D CB 2.624 43.545 40.800 0.202 0.000 1.552 162 D HN 0.507 nan 8.370 nan 0.000 0.480 163 c N 2.963 121.568 118.600 0.008 0.000 2.239 163 c HA 0.395 4.964 4.570 -0.001 0.000 0.325 163 c C 0.342 174.272 174.090 -0.268 0.000 1.231 163 c CA -0.566 55.545 56.329 -0.363 0.000 1.652 163 c CB -0.671 41.476 42.510 -0.605 0.000 2.284 163 c HN 0.500 nan 8.230 nan 0.000 0.499 164 R N 4.921 125.259 120.500 -0.269 0.000 2.229 164 R HA 0.650 4.989 4.340 -0.001 0.000 0.328 164 R C -1.302 174.826 176.300 -0.285 0.000 1.009 164 R CA -0.232 55.743 56.100 -0.208 0.000 0.864 164 R CB 0.829 31.047 30.300 -0.137 0.000 1.085 164 R HN 0.651 nan 8.270 nan 0.000 0.453 165 V N 4.604 124.361 119.914 -0.262 0.000 2.448 165 V HA 0.311 4.430 4.120 -0.001 0.000 0.295 165 V C -0.568 175.385 176.094 -0.235 0.000 1.025 165 V CA -0.737 61.379 62.300 -0.306 0.000 0.859 165 V CB 1.838 33.452 31.823 -0.349 0.000 0.988 165 V HN 0.820 nan 8.190 nan 0.000 0.431 166 E N 4.055 124.108 120.200 -0.244 0.000 2.176 166 E HA 0.558 4.907 4.350 -0.001 0.000 0.267 166 E C -1.083 175.370 176.600 -0.245 0.000 0.893 166 E CA -0.582 55.691 56.400 -0.211 0.000 0.761 166 E CB 2.075 31.652 29.700 -0.204 0.000 1.133 166 E HN 0.721 nan 8.360 nan 0.000 0.409 167 H N 2.873 121.745 119.070 -0.331 0.000 3.038 167 H HA 0.053 4.608 4.556 -0.001 0.000 0.362 167 H C -0.156 175.038 175.328 -0.222 0.000 1.167 167 H CA -0.652 55.158 56.048 -0.396 0.000 1.197 167 H CB 0.884 30.431 29.762 -0.358 0.000 1.840 167 H HN 0.686 nan 8.280 nan 0.000 0.540 168 W N 2.581 123.547 121.300 -0.557 0.000 2.341 168 W HA -0.082 4.577 4.660 -0.002 0.000 0.283 168 W C 1.891 178.343 176.519 -0.113 0.000 1.215 168 W CA 1.508 58.668 57.345 -0.308 0.000 1.211 168 W CB -1.092 28.169 29.460 -0.331 0.000 1.131 168 W HN 0.779 nan 8.180 nan 0.000 0.552 169 G N 0.028 108.997 108.800 0.281 0.000 2.598 169 G HA2 0.062 4.021 3.960 -0.001 0.000 0.215 169 G HA3 0.062 4.021 3.960 -0.001 0.000 0.215 169 G C 0.562 175.568 174.900 0.177 0.000 1.131 169 G CA -0.055 45.226 45.100 0.302 0.000 0.785 169 G HN 0.011 nan 8.290 nan 0.000 0.539 170 L N 0.528 121.837 121.223 0.144 0.000 2.325 170 L HA 0.314 4.654 4.340 -0.001 0.000 0.279 170 L C 0.550 177.445 176.870 0.041 0.000 1.054 170 L CA -0.830 54.045 54.840 0.060 0.000 0.804 170 L CB 1.674 43.743 42.059 0.016 0.000 1.200 170 L HN -0.009 nan 8.230 nan 0.000 0.436 171 D N 1.365 121.778 120.400 0.022 0.000 2.269 171 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 171 D C 0.291 176.594 176.300 0.004 0.000 0.963 171 D CA 1.008 55.017 54.000 0.015 0.000 0.864 171 D CB 0.538 41.343 40.800 0.007 0.000 0.936 171 D HN 0.702 nan 8.370 nan 0.000 0.505 172 E N -0.046 120.150 120.200 -0.007 0.000 2.423 172 E HA 0.437 4.786 4.350 -0.001 0.000 0.280 172 E C -3.098 173.480 176.600 -0.036 0.000 1.030 172 E CA -1.922 54.468 56.400 -0.018 0.000 0.812 172 E CB 1.158 30.846 29.700 -0.020 0.000 1.313 172 E HN -0.329 nan 8.360 nan 0.000 0.456 173 P HA -0.004 nan 4.420 nan 0.000 0.264 173 P C -0.880 176.375 177.300 -0.075 0.000 1.183 173 P CA -0.357 62.699 63.100 -0.073 0.000 0.763 173 P CB 0.240 31.895 31.700 -0.075 0.000 0.807 174 L N 5.173 126.337 121.223 -0.098 0.000 2.278 174 L HA 0.247 4.586 4.340 -0.001 0.000 0.287 174 L C -0.835 175.976 176.870 -0.099 0.000 1.072 174 L CA -0.112 54.671 54.840 -0.095 0.000 0.819 174 L CB -0.403 41.587 42.059 -0.115 0.000 1.176 174 L HN 0.210 nan 8.230 nan 0.000 0.435 175 L N 5.597 126.779 121.223 -0.069 0.000 2.265 175 L HA 0.431 4.770 4.340 -0.001 0.000 0.289 175 L C -0.204 176.657 176.870 -0.014 0.000 1.033 175 L CA -0.268 54.545 54.840 -0.046 0.000 0.814 175 L CB 1.034 43.074 42.059 -0.032 0.000 1.203 175 L HN 0.444 nan 8.230 nan 0.000 0.423 176 K N 2.356 122.762 120.400 0.009 0.000 2.389 176 K HA 0.341 4.661 4.320 -0.001 0.000 0.261 176 K C -0.753 175.971 176.600 0.206 0.000 1.014 176 K CA -0.521 55.808 56.287 0.071 0.000 0.920 176 K CB 0.222 32.732 32.500 0.016 0.000 1.149 176 K HN 0.330 nan 8.250 nan 0.000 0.444 177 H N 2.235 121.371 119.070 0.110 0.000 2.629 177 H HA 0.405 4.960 4.556 -0.001 0.000 0.357 177 H C -1.324 174.167 175.328 0.271 0.000 1.121 177 H CA 0.221 56.367 56.048 0.162 0.000 1.406 177 H CB 0.492 30.309 29.762 0.092 0.000 1.456 177 H HN 0.667 nan 8.280 nan 0.000 0.579 178 W N 4.264 125.582 121.300 0.030 0.000 3.259 178 W HA 0.328 4.987 4.660 -0.001 0.000 0.331 178 W C -1.441 175.069 176.519 -0.015 0.000 1.144 178 W CA -0.494 56.869 57.345 0.030 0.000 1.227 178 W CB 1.109 30.603 29.460 0.057 0.000 1.371 178 W HN 0.713 nan 8.180 nan 0.000 0.491 179 E N 4.102 123.910 120.200 -0.653 0.000 2.393 179 E HA 0.454 4.803 4.350 -0.001 0.000 0.273 179 E C -1.693 174.253 176.600 -1.091 0.000 0.918 179 E CA -1.234 54.816 56.400 -0.584 0.000 0.773 179 E CB 2.398 31.931 29.700 -0.278 0.000 1.275 179 E HN 0.238 nan 8.360 nan 0.000 0.451 180 F N 3.156 122.685 119.950 -0.702 0.000 2.404 180 F HA 0.296 4.822 4.527 -0.001 0.000 0.359 180 F C -1.093 174.582 175.800 -0.208 0.000 1.134 180 F CA -0.844 56.915 58.000 -0.401 0.000 1.160 180 F CB -0.169 38.883 39.000 0.086 0.000 1.186 180 F HN 0.514 nan 8.300 nan 0.000 0.526 181 D N 0.000 120.121 120.400 -0.464 0.000 6.856 181 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 181 D CA 0.000 53.724 54.000 -0.460 0.000 0.868 181 D CB 0.000 40.641 40.800 -0.265 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683