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 2wr9_1_C DATA FIRST_RESID 8 DATA SEQUENCE NRAGEFSIPP NTDFRAIFFA NAAEQQHIKL FIGDSQEPAA YHKLTTRDGP DATA SEQUENCE REATLNSGNG KIRFEVSVNG KPSATDARLA PINGKKSDGS PFTVNFGIVV DATA SEQUENCE SEDGHDSDYN DGIVVLQWPI G 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.475 175.510 -0.058 0.000 1.280 8 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 8 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 9 R N -0.746 119.733 120.500 -0.035 0.000 2.362 9 R HA 0.262 4.602 4.340 -0.000 0.000 0.227 9 R C 1.113 177.408 176.300 -0.008 0.000 0.905 9 R CA 0.548 56.641 56.100 -0.012 0.000 1.067 9 R CB 0.394 30.695 30.300 0.002 0.000 1.078 9 R HN 0.607 nan 8.270 nan 0.000 0.516 10 A N 1.105 123.910 122.820 -0.026 0.000 2.206 10 A HA 0.157 4.477 4.320 -0.000 0.000 0.211 10 A C 1.309 178.887 177.584 -0.009 0.000 1.158 10 A CA 0.641 52.667 52.037 -0.018 0.000 0.761 10 A CB -0.259 18.724 19.000 -0.029 0.000 0.801 10 A HN 0.368 nan 8.150 nan 0.000 0.473 11 G N 0.003 108.784 108.800 -0.032 0.000 2.371 11 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.299 11 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.299 11 G C -0.327 174.582 174.900 0.016 0.000 1.014 11 G CA 0.673 45.776 45.100 0.005 0.000 1.097 11 G HN 0.674 nan 8.290 nan 0.000 0.512 12 E N -1.350 118.759 120.200 -0.153 0.000 2.340 12 E HA 0.716 5.066 4.350 -0.000 0.000 0.273 12 E C -0.885 175.536 176.600 -0.298 0.000 0.891 12 E CA -0.863 55.466 56.400 -0.119 0.000 0.757 12 E CB 1.591 31.258 29.700 -0.055 0.000 1.231 12 E HN 0.112 nan 8.360 nan 0.000 0.439 13 F N 0.489 120.476 119.950 0.062 0.000 2.561 13 F HA 0.428 4.955 4.527 -0.000 0.000 0.321 13 F C 0.173 175.957 175.800 -0.027 0.000 1.065 13 F CA -0.774 57.246 58.000 0.033 0.000 0.934 13 F CB 2.348 41.363 39.000 0.025 0.000 1.215 13 F HN 0.212 nan 8.300 nan 0.000 0.471 14 S N 4.093 119.910 115.700 0.196 0.000 2.669 14 S HA 0.735 5.205 4.470 -0.000 0.000 0.315 14 S C -0.722 173.910 174.600 0.054 0.000 1.106 14 S CA -0.500 57.747 58.200 0.077 0.000 1.107 14 S CB -0.181 63.056 63.200 0.062 0.000 0.990 14 S HN 0.560 nan 8.310 nan 0.000 0.471 15 I N 1.736 122.262 120.570 -0.074 0.000 3.170 15 I HA 0.787 4.957 4.170 -0.000 0.000 0.312 15 I C -2.860 173.161 176.117 -0.160 0.000 1.085 15 I CA -3.218 57.979 61.300 -0.173 0.000 0.999 15 I CB 1.596 39.218 38.000 -0.630 0.000 1.233 15 I HN 0.275 nan 8.210 nan 0.000 0.467 16 P HA 0.284 nan 4.420 nan 0.000 0.268 16 P C -2.538 174.693 177.300 -0.114 0.000 1.205 16 P CA -0.608 62.449 63.100 -0.071 0.000 0.771 16 P CB -0.176 31.521 31.700 -0.005 0.000 0.858 17 P HA 0.070 nan 4.420 nan 0.000 0.272 17 P C -0.471 176.804 177.300 -0.042 0.000 1.240 17 P CA -0.110 62.960 63.100 -0.051 0.000 0.791 17 P CB 0.003 31.689 31.700 -0.024 0.000 0.978 18 N N -2.591 116.093 118.700 -0.026 0.000 2.714 18 N HA -0.140 4.600 4.740 -0.000 0.000 0.252 18 N C -0.994 174.508 175.510 -0.012 0.000 1.014 18 N CA 0.738 53.782 53.050 -0.011 0.000 0.735 18 N CB -1.699 36.785 38.487 -0.004 0.000 0.924 18 N HN 0.334 nan 8.380 nan 0.000 0.540 19 T N 0.101 114.638 114.554 -0.029 0.000 2.840 19 T HA 0.217 4.567 4.350 -0.000 0.000 0.287 19 T C -0.499 174.224 174.700 0.039 0.000 0.991 19 T CA -0.723 61.353 62.100 -0.040 0.000 0.964 19 T CB 1.327 70.086 68.868 -0.181 0.000 0.954 19 T HN -0.002 nan 8.240 nan 0.000 0.438 20 D N 3.038 123.468 120.400 0.051 0.000 2.382 20 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 20 D C -0.165 176.229 176.300 0.157 0.000 1.120 20 D CA 0.184 54.209 54.000 0.042 0.000 0.890 20 D CB 0.505 41.303 40.800 -0.004 0.000 1.201 20 D HN 0.501 nan 8.370 nan 0.000 0.433 21 F N -1.095 118.840 119.950 -0.025 0.000 2.645 21 F HA 0.577 5.103 4.527 -0.000 0.000 0.310 21 F C -0.512 175.327 175.800 0.064 0.000 1.102 21 F CA -1.391 56.634 58.000 0.042 0.000 0.952 21 F CB 1.091 40.069 39.000 -0.037 0.000 1.326 21 F HN -0.151 nan 8.300 nan 0.000 0.456 22 R N 1.756 122.383 120.500 0.211 0.000 2.459 22 R HA 0.760 5.100 4.340 -0.000 0.000 0.281 22 R C -0.847 175.625 176.300 0.287 0.000 1.050 22 R CA -0.728 55.456 56.100 0.140 0.000 1.055 22 R CB 1.374 31.752 30.300 0.130 0.000 1.045 22 R HN 0.950 nan 8.270 nan 0.000 0.495 23 A N 4.006 126.961 122.820 0.225 0.000 2.335 23 A HA 0.540 4.860 4.320 -0.000 0.000 0.304 23 A C -0.468 177.216 177.584 0.168 0.000 1.118 23 A CA -0.744 51.424 52.037 0.219 0.000 0.757 23 A CB 0.861 20.021 19.000 0.267 0.000 1.188 23 A HN 0.523 nan 8.150 nan 0.000 0.460 24 I N 2.700 123.319 120.570 0.083 0.000 2.339 24 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 24 I C -1.023 175.169 176.117 0.125 0.000 0.994 24 I CA -0.138 61.274 61.300 0.187 0.000 1.191 24 I CB 0.782 38.903 38.000 0.202 0.000 1.343 24 I HN 0.546 nan 8.210 nan 0.000 0.458 25 F N 7.134 127.196 119.950 0.186 0.000 2.469 25 F HA 0.658 5.184 4.527 -0.000 0.000 0.332 25 F C 0.072 176.029 175.800 0.261 0.000 1.103 25 F CA -0.770 57.323 58.000 0.155 0.000 0.979 25 F CB 1.680 40.733 39.000 0.088 0.000 1.137 25 F HN 0.404 nan 8.300 nan 0.000 0.463 26 F N 0.460 120.502 119.950 0.152 0.000 2.741 26 F HA 0.919 5.446 4.527 -0.000 0.000 0.313 26 F C -1.568 174.269 175.800 0.062 0.000 1.153 26 F CA -1.493 56.555 58.000 0.080 0.000 0.931 26 F CB 1.184 40.210 39.000 0.043 0.000 1.335 26 F HN 0.578 nan 8.300 nan 0.000 0.460 27 A N 1.259 124.180 122.820 0.168 0.000 2.475 27 A HA 0.716 5.036 4.320 -0.000 0.000 0.301 27 A C -1.697 175.939 177.584 0.086 0.000 1.059 27 A CA -0.935 51.118 52.037 0.027 0.000 0.710 27 A CB 1.475 20.490 19.000 0.025 0.000 1.288 27 A HN 0.755 nan 8.150 nan 0.000 0.408 28 N N 0.923 119.636 118.700 0.022 0.000 2.904 28 N HA 0.555 5.295 4.740 -0.000 0.000 0.257 28 N C -0.925 174.585 175.510 -0.001 0.000 1.363 28 N CA 0.203 53.277 53.050 0.040 0.000 0.856 28 N CB 1.506 40.023 38.487 0.051 0.000 1.166 28 N HN 0.973 nan 8.380 nan 0.000 0.499 29 A N -0.346 122.471 122.820 -0.004 0.000 2.594 29 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 29 A C 0.188 177.760 177.584 -0.020 0.000 1.056 29 A CA -0.400 51.617 52.037 -0.035 0.000 0.693 29 A CB 0.658 19.616 19.000 -0.069 0.000 1.278 29 A HN 0.307 nan 8.150 nan 0.000 0.408 30 A N 0.541 123.347 122.820 -0.022 0.000 1.930 30 A HA 0.240 4.560 4.320 -0.000 0.000 0.215 30 A C 0.757 178.337 177.584 -0.007 0.000 1.176 30 A CA 0.937 52.973 52.037 -0.003 0.000 0.632 30 A CB -0.253 18.758 19.000 0.019 0.000 0.819 30 A HN 0.746 nan 8.150 nan 0.000 0.445 31 E N 1.031 121.210 120.200 -0.035 0.000 2.343 31 E HA 0.149 4.499 4.350 -0.000 0.000 0.269 31 E C -0.575 176.017 176.600 -0.014 0.000 1.047 31 E CA -0.298 56.091 56.400 -0.018 0.000 0.874 31 E CB 0.439 30.109 29.700 -0.049 0.000 1.033 31 E HN 0.417 nan 8.360 nan 0.000 0.409 32 Q N 1.985 121.790 119.800 0.009 0.000 2.255 32 Q HA -0.035 4.305 4.340 -0.000 0.000 0.280 32 Q C -0.376 175.634 176.000 0.016 0.000 1.068 32 Q CA 0.241 56.026 55.803 -0.030 0.000 0.911 32 Q CB 0.499 29.183 28.738 -0.089 0.000 1.157 32 Q HN 0.142 nan 8.270 nan 0.000 0.380 33 Q N 3.102 122.898 119.800 -0.006 0.000 2.349 33 Q HA 0.162 4.502 4.340 -0.000 0.000 0.254 33 Q C -0.564 175.485 176.000 0.082 0.000 0.980 33 Q CA -0.079 55.769 55.803 0.075 0.000 0.924 33 Q CB 0.729 29.495 28.738 0.047 0.000 1.209 33 Q HN 0.533 nan 8.270 nan 0.000 0.445 34 H N 3.708 122.870 119.070 0.154 0.000 3.004 34 H HA 0.300 4.856 4.556 -0.000 0.000 0.267 34 H C -0.071 175.444 175.328 0.311 0.000 1.165 34 H CA -0.073 56.152 56.048 0.294 0.000 1.450 34 H CB 0.317 30.264 29.762 0.308 0.000 1.488 34 H HN 0.411 nan 8.280 nan 0.000 0.478 35 I N 4.183 125.021 120.570 0.446 0.000 2.355 35 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 35 I C -0.070 176.349 176.117 0.503 0.000 0.999 35 I CA -0.412 61.156 61.300 0.446 0.000 1.163 35 I CB 1.193 39.492 38.000 0.499 0.000 1.316 35 I HN 0.295 nan 8.210 nan 0.000 0.454 36 K N 6.724 127.351 120.400 0.378 0.000 2.270 36 K HA 0.642 4.962 4.320 -0.000 0.000 0.255 36 K C -1.245 175.414 176.600 0.099 0.000 0.936 36 K CA -0.708 55.645 56.287 0.109 0.000 0.809 36 K CB 2.946 35.343 32.500 -0.173 0.000 1.131 36 K HN 0.465 nan 8.250 nan 0.000 0.427 37 L N 4.104 125.272 121.223 -0.092 0.000 2.333 37 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 37 L C -1.611 175.004 176.870 -0.426 0.000 1.004 37 L CA -0.662 54.042 54.840 -0.226 0.000 0.820 37 L CB 0.535 42.633 42.059 0.065 0.000 1.247 37 L HN 0.506 nan 8.230 nan 0.000 0.416 38 F N 4.934 124.804 119.950 -0.135 0.000 2.508 38 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 38 F C -0.009 175.745 175.800 -0.076 0.000 1.090 38 F CA -0.581 57.376 58.000 -0.072 0.000 0.945 38 F CB 1.817 40.779 39.000 -0.063 0.000 1.156 38 F HN 0.186 nan 8.300 nan 0.000 0.463 39 I N 2.111 122.773 120.570 0.153 0.000 2.378 39 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 39 I C 0.674 176.835 176.117 0.073 0.000 0.992 39 I CA -0.323 61.032 61.300 0.091 0.000 1.154 39 I CB 1.163 39.217 38.000 0.090 0.000 1.315 39 I HN 0.851 nan 8.210 nan 0.000 0.448 40 G N 5.589 114.412 108.800 0.039 0.000 2.574 40 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.286 40 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.286 40 G C 0.281 175.189 174.900 0.014 0.000 1.212 40 G CA 0.348 45.460 45.100 0.019 0.000 0.979 40 G HN 0.640 nan 8.290 nan 0.000 0.557 41 D N 0.828 121.232 120.400 0.006 0.000 2.328 41 D HA 0.295 4.935 4.640 -0.000 0.000 0.221 41 D C 1.248 177.542 176.300 -0.011 0.000 1.072 41 D CA 0.876 54.867 54.000 -0.014 0.000 0.850 41 D CB 0.335 41.125 40.800 -0.016 0.000 0.922 41 D HN 0.436 nan 8.370 nan 0.000 0.516 42 S N 0.324 116.044 115.700 0.033 0.000 2.562 42 S HA 0.031 4.501 4.470 -0.000 0.000 0.281 42 S C 1.226 175.871 174.600 0.075 0.000 1.333 42 S CA -0.128 58.111 58.200 0.065 0.000 1.052 42 S CB 1.275 64.541 63.200 0.110 0.000 0.884 42 S HN 0.063 nan 8.310 nan 0.000 0.506 43 Q N 1.174 121.007 119.800 0.055 0.000 2.354 43 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 43 Q C -0.295 175.845 176.000 0.234 0.000 0.933 43 Q CA 0.497 56.324 55.803 0.039 0.000 0.901 43 Q CB 0.202 28.938 28.738 -0.003 0.000 1.007 43 Q HN 0.610 nan 8.270 nan 0.000 0.495 44 E N 2.039 122.365 120.200 0.210 0.000 2.227 44 E HA 0.203 4.553 4.350 -0.000 0.000 0.282 44 E C -2.309 174.380 176.600 0.147 0.000 1.015 44 E CA -2.792 53.710 56.400 0.170 0.000 0.823 44 E CB 0.482 30.223 29.700 0.069 0.000 1.081 44 E HN 0.055 nan 8.360 nan 0.000 0.396 45 P HA 0.081 nan 4.420 nan 0.000 0.271 45 P C -0.039 177.126 177.300 -0.225 0.000 1.216 45 P CA -0.108 62.651 63.100 -0.569 0.000 0.776 45 P CB 1.110 32.312 31.700 -0.830 0.000 0.881 46 A N 2.578 125.291 122.820 -0.178 0.000 2.016 46 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 46 A C 1.074 178.626 177.584 -0.053 0.000 1.162 46 A CA 1.319 53.315 52.037 -0.067 0.000 0.662 46 A CB -0.445 18.544 19.000 -0.018 0.000 0.812 46 A HN 0.721 nan 8.150 nan 0.000 0.450 47 A N -1.641 121.147 122.820 -0.054 0.000 2.486 47 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 47 A C -1.503 176.041 177.584 -0.067 0.000 1.048 47 A CA -0.389 51.626 52.037 -0.036 0.000 0.696 47 A CB 1.071 20.182 19.000 0.185 0.000 1.278 47 A HN 0.773 nan 8.150 nan 0.000 0.405 48 Y N 2.628 122.651 120.300 -0.462 0.000 2.401 48 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 48 Y C -1.372 174.049 175.900 -0.800 0.000 1.071 48 Y CA -1.129 56.709 58.100 -0.436 0.000 1.049 48 Y CB 1.372 39.671 38.460 -0.269 0.000 1.239 48 Y HN 0.784 nan 8.280 nan 0.000 0.437 49 H N 4.569 123.401 119.070 -0.396 0.000 2.851 49 H HA 0.457 5.013 4.556 -0.000 0.000 0.372 49 H C -1.198 173.874 175.328 -0.426 0.000 1.158 49 H CA -1.035 54.688 56.048 -0.542 0.000 1.159 49 H CB 2.544 31.997 29.762 -0.515 0.000 1.757 49 H HN 0.553 nan 8.280 nan 0.000 0.546 50 K N 3.354 123.543 120.400 -0.353 0.000 2.367 50 K HA 0.526 4.846 4.320 -0.000 0.000 0.263 50 K C -0.697 175.796 176.600 -0.179 0.000 1.000 50 K CA -0.351 55.742 56.287 -0.322 0.000 0.891 50 K CB 1.462 33.668 32.500 -0.490 0.000 1.117 50 K HN 0.266 nan 8.250 nan 0.000 0.443 51 L N 1.984 123.150 121.223 -0.096 0.000 2.401 51 L HA 0.464 4.804 4.340 -0.000 0.000 0.266 51 L C 0.279 177.135 176.870 -0.023 0.000 0.991 51 L CA -0.835 53.982 54.840 -0.038 0.000 0.818 51 L CB 2.317 44.389 42.059 0.022 0.000 1.321 51 L HN 0.688 nan 8.230 nan 0.000 0.413 52 T N -2.999 111.547 114.554 -0.015 0.000 2.919 52 T HA 0.281 4.631 4.350 -0.000 0.000 0.282 52 T C 1.015 175.729 174.700 0.024 0.000 1.020 52 T CA -0.279 61.821 62.100 -0.001 0.000 0.994 52 T CB 1.541 70.406 68.868 -0.006 0.000 1.180 52 T HN 0.533 nan 8.240 nan 0.000 0.566 53 T N 0.895 115.466 114.554 0.028 0.000 2.653 53 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 53 T C 2.043 176.764 174.700 0.035 0.000 1.035 53 T CA 1.747 63.874 62.100 0.045 0.000 1.154 53 T CB -0.410 68.481 68.868 0.038 0.000 0.862 53 T HN 0.580 nan 8.240 nan 0.000 0.441 54 R N 0.982 121.494 120.500 0.019 0.000 2.200 54 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 54 R C 1.802 178.106 176.300 0.006 0.000 1.127 54 R CA 1.229 57.336 56.100 0.010 0.000 0.989 54 R CB -0.193 30.110 30.300 0.004 0.000 0.869 54 R HN 0.409 nan 8.270 nan 0.000 0.459 55 D N -0.200 120.204 120.400 0.007 0.000 2.363 55 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 55 D C 1.146 177.446 176.300 0.001 0.000 0.994 55 D CA 0.979 54.977 54.000 -0.004 0.000 0.890 55 D CB 0.115 40.906 40.800 -0.015 0.000 0.906 55 D HN 0.326 nan 8.370 nan 0.000 0.530 56 G N 1.818 110.630 108.800 0.020 0.000 2.645 56 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 56 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 56 G C -2.491 172.432 174.900 0.039 0.000 1.322 56 G CA -0.504 44.606 45.100 0.017 0.000 0.898 56 G HN 0.114 nan 8.290 nan 0.000 0.573 57 P HA 0.620 nan 4.420 nan 0.000 0.285 57 P C -0.737 176.557 177.300 -0.011 0.000 1.269 57 P CA -0.517 62.613 63.100 0.050 0.000 0.844 57 P CB 1.422 33.122 31.700 -0.000 0.000 1.094 58 R N 0.642 121.143 120.500 0.002 0.000 2.795 58 R HA 0.539 4.879 4.340 -0.000 0.000 0.275 58 R C -0.497 175.850 176.300 0.079 0.000 0.981 58 R CA -0.705 55.300 56.100 -0.157 0.000 0.917 58 R CB 2.177 32.009 30.300 -0.780 0.000 1.202 58 R HN 0.608 nan 8.270 nan 0.000 0.469 59 E N 0.806 121.042 120.200 0.060 0.000 2.275 59 E HA 0.633 4.982 4.350 -0.000 0.000 0.270 59 E C -1.631 175.079 176.600 0.183 0.000 0.882 59 E CA -0.584 55.926 56.400 0.183 0.000 0.758 59 E CB 2.019 31.785 29.700 0.111 0.000 1.195 59 E HN 0.696 nan 8.360 nan 0.000 0.419 60 A N 2.828 125.817 122.820 0.282 0.000 2.356 60 A HA 0.742 5.062 4.320 -0.000 0.000 0.323 60 A C -0.760 176.857 177.584 0.055 0.000 1.119 60 A CA -0.590 51.559 52.037 0.186 0.000 0.790 60 A CB 2.048 21.216 19.000 0.281 0.000 1.273 60 A HN 0.520 nan 8.150 nan 0.000 0.452 61 T N 1.952 116.481 114.554 -0.043 0.000 2.847 61 T HA 0.615 4.965 4.350 -0.000 0.000 0.291 61 T C -0.695 173.854 174.700 -0.252 0.000 0.998 61 T CA -0.031 61.977 62.100 -0.152 0.000 0.967 61 T CB 0.182 69.002 68.868 -0.079 0.000 0.954 61 T HN 0.479 nan 8.240 nan 0.000 0.441 62 L N 2.738 123.640 121.223 -0.534 0.000 2.359 62 L HA 0.633 4.973 4.340 -0.000 0.000 0.256 62 L C -0.217 176.329 176.870 -0.539 0.000 1.026 62 L CA -1.161 53.341 54.840 -0.562 0.000 0.828 62 L CB 2.174 43.816 42.059 -0.695 0.000 1.406 62 L HN 0.452 nan 8.230 nan 0.000 0.413 63 N N -0.157 118.425 118.700 -0.197 0.000 2.399 63 N HA 0.132 4.872 4.740 -0.000 0.000 0.295 63 N C 0.602 176.203 175.510 0.153 0.000 1.048 63 N CA -0.073 52.967 53.050 -0.017 0.000 0.886 63 N CB 2.078 40.555 38.487 -0.017 0.000 1.185 63 N HN 0.720 nan 8.380 nan 0.000 0.487 64 S N 2.195 118.030 115.700 0.225 0.000 2.515 64 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 64 S C 1.360 175.985 174.600 0.041 0.000 0.987 64 S CA 0.695 58.985 58.200 0.150 0.000 0.936 64 S CB -0.564 62.583 63.200 -0.089 0.000 0.766 64 S HN 0.976 nan 8.310 nan 0.000 0.528 65 G N 3.542 112.361 108.800 0.032 0.000 2.596 65 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.304 65 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.304 65 G C 0.506 175.404 174.900 -0.003 0.000 1.189 65 G CA 0.513 45.622 45.100 0.015 0.000 0.986 65 G HN 0.869 nan 8.290 nan 0.000 0.548 66 N N 2.573 121.271 118.700 -0.003 0.000 2.521 66 N HA 0.349 5.088 4.740 -0.000 0.000 0.188 66 N C 1.738 177.234 175.510 -0.023 0.000 1.146 66 N CA 1.855 54.899 53.050 -0.010 0.000 0.893 66 N CB 0.031 38.515 38.487 -0.005 0.000 0.975 66 N HN 2.393 nan 8.380 nan 0.000 0.451 67 G N -0.796 107.980 108.800 -0.039 0.000 2.213 67 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 67 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 67 G C -0.413 174.445 174.900 -0.071 0.000 0.992 67 G CA -0.126 44.928 45.100 -0.076 0.000 0.632 67 G HN 0.334 nan 8.290 nan 0.000 0.511 68 K N 1.242 121.621 120.400 -0.035 0.000 2.262 68 K HA 0.560 4.880 4.320 -0.000 0.000 0.282 68 K C -0.126 176.462 176.600 -0.019 0.000 1.066 68 K CA -0.385 55.893 56.287 -0.016 0.000 0.901 68 K CB 1.572 34.068 32.500 -0.007 0.000 1.089 68 K HN 0.220 nan 8.250 nan 0.000 0.476 69 I N 4.083 124.645 120.570 -0.014 0.000 2.378 69 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 69 I C 0.483 176.570 176.117 -0.051 0.000 0.992 69 I CA -0.814 60.454 61.300 -0.053 0.000 1.154 69 I CB 1.275 39.221 38.000 -0.091 0.000 1.315 69 I HN 0.495 nan 8.210 nan 0.000 0.448 70 R N 4.345 124.780 120.500 -0.108 0.000 2.740 70 R HA 0.781 5.121 4.340 -0.000 0.000 0.282 70 R C -1.847 174.359 176.300 -0.157 0.000 0.969 70 R CA -0.655 55.419 56.100 -0.042 0.000 0.918 70 R CB 1.821 32.142 30.300 0.035 0.000 1.175 70 R HN 0.170 nan 8.270 nan 0.000 0.464 71 F N 0.475 120.544 119.950 0.198 0.000 2.520 71 F HA 0.402 4.929 4.527 0.000 0.000 0.322 71 F C -0.104 175.818 175.800 0.203 0.000 1.103 71 F CA -0.679 57.448 58.000 0.213 0.000 0.926 71 F CB 2.528 41.614 39.000 0.144 0.000 1.154 71 F HN 0.487 nan 8.300 nan 0.000 0.453 72 E N 2.285 122.752 120.200 0.445 0.000 2.199 72 E HA 0.615 4.965 4.350 -0.000 0.000 0.265 72 E C -1.453 175.318 176.600 0.285 0.000 0.882 72 E CA -0.793 55.795 56.400 0.314 0.000 0.759 72 E CB 2.823 32.720 29.700 0.329 0.000 1.148 72 E HN 0.260 nan 8.360 nan 0.000 0.412 73 V N 2.288 122.323 119.914 0.203 0.000 2.495 73 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 73 V C -0.298 175.873 176.094 0.128 0.000 1.031 73 V CA -0.588 61.818 62.300 0.176 0.000 0.871 73 V CB 1.636 33.532 31.823 0.121 0.000 0.988 73 V HN 0.785 nan 8.190 nan 0.000 0.432 74 S N 3.342 119.130 115.700 0.148 0.000 2.564 74 S HA 0.906 5.376 4.470 -0.000 0.000 0.274 74 S C -1.317 173.357 174.600 0.123 0.000 1.124 74 S CA -0.735 57.517 58.200 0.087 0.000 0.869 74 S CB 2.220 65.435 63.200 0.024 0.000 1.105 74 S HN 0.515 nan 8.310 nan 0.000 0.472 75 V N 2.514 122.469 119.914 0.068 0.000 2.612 75 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 75 V C -0.557 175.570 176.094 0.054 0.000 1.059 75 V CA -0.946 61.414 62.300 0.101 0.000 0.886 75 V CB 1.303 33.154 31.823 0.047 0.000 1.007 75 V HN 1.056 nan 8.190 nan 0.000 0.426 76 N N 3.592 122.323 118.700 0.053 0.000 2.727 76 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 76 N C 1.231 176.733 175.510 -0.013 0.000 1.048 76 N CA 1.591 54.658 53.050 0.030 0.000 0.714 76 N CB -0.852 37.677 38.487 0.071 0.000 0.959 76 N HN 1.694 nan 8.380 nan 0.000 0.544 77 G N -1.344 107.411 108.800 -0.076 0.000 2.168 77 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 77 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 77 G C 0.015 174.895 174.900 -0.033 0.000 0.977 77 G CA 1.055 46.113 45.100 -0.070 0.000 0.659 77 G HN 0.545 nan 8.290 nan 0.000 0.533 78 K N 1.251 121.644 120.400 -0.012 0.000 2.244 78 K HA 0.524 4.844 4.320 -0.000 0.000 0.260 78 K C -2.493 174.115 176.600 0.013 0.000 0.951 78 K CA -2.125 54.165 56.287 0.006 0.000 0.826 78 K CB 2.419 34.933 32.500 0.022 0.000 1.108 78 K HN -0.016 nan 8.250 nan 0.000 0.433 79 P HA 0.052 nan 4.420 nan 0.000 0.271 79 P C -0.766 176.549 177.300 0.024 0.000 1.216 79 P CA -0.231 62.884 63.100 0.026 0.000 0.771 79 P CB 1.016 32.730 31.700 0.024 0.000 0.864 80 S N 1.286 117.002 115.700 0.027 0.000 2.584 80 S HA 0.462 4.932 4.470 -0.000 0.000 0.273 80 S C 0.481 175.088 174.600 0.010 0.000 1.311 80 S CA -0.486 57.713 58.200 -0.001 0.000 1.034 80 S CB 0.651 63.840 63.200 -0.018 0.000 0.939 80 S HN 0.611 nan 8.310 nan 0.000 0.513 81 A N 2.537 125.353 122.820 -0.006 0.000 2.462 81 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 81 A C 0.698 178.324 177.584 0.070 0.000 1.076 81 A CA -0.188 51.881 52.037 0.054 0.000 0.773 81 A CB -0.202 18.865 19.000 0.111 0.000 1.010 81 A HN 0.852 nan 8.150 nan 0.000 0.493 82 T N -0.884 113.738 114.554 0.113 0.000 2.901 82 T HA 0.702 5.052 4.350 -0.000 0.000 0.293 82 T C -1.331 173.435 174.700 0.110 0.000 1.084 82 T CA -0.696 61.466 62.100 0.102 0.000 1.008 82 T CB 2.089 70.988 68.868 0.052 0.000 1.170 82 T HN 0.584 nan 8.240 nan 0.000 0.509 83 D N -0.556 119.888 120.400 0.074 0.000 2.859 83 D HA 0.682 5.322 4.640 -0.000 0.000 0.223 83 D C -1.371 174.919 176.300 -0.017 0.000 1.218 83 D CA -0.286 53.725 54.000 0.019 0.000 0.850 83 D CB 2.230 43.035 40.800 0.009 0.000 1.656 83 D HN 1.048 nan 8.370 nan 0.000 0.484 84 A N 2.370 125.162 122.820 -0.048 0.000 2.539 84 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 84 A C -1.025 176.571 177.584 0.019 0.000 1.073 84 A CA -0.797 51.202 52.037 -0.063 0.000 0.700 84 A CB 1.662 20.471 19.000 -0.318 0.000 1.296 84 A HN 0.630 nan 8.150 nan 0.000 0.405 85 R N 1.010 121.616 120.500 0.176 0.000 2.680 85 R HA 0.748 5.088 4.340 -0.000 0.000 0.269 85 R C -1.981 174.543 176.300 0.374 0.000 1.026 85 R CA -0.796 55.428 56.100 0.207 0.000 0.889 85 R CB 0.943 31.310 30.300 0.111 0.000 1.241 85 R HN 0.503 nan 8.270 nan 0.000 0.463 86 L N 1.437 122.842 121.223 0.303 0.000 2.357 86 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 86 L C 0.007 176.951 176.870 0.123 0.000 1.080 86 L CA -0.731 54.242 54.840 0.222 0.000 0.803 86 L CB 1.868 44.050 42.059 0.206 0.000 1.174 86 L HN 0.971 nan 8.230 nan 0.000 0.443 87 A N 3.198 126.073 122.820 0.093 0.000 3.409 87 A HA 0.472 4.792 4.320 -0.000 0.000 0.282 87 A C -2.540 175.089 177.584 0.075 0.000 1.064 87 A CA -0.984 51.087 52.037 0.057 0.000 0.889 87 A CB -0.131 18.882 19.000 0.021 0.000 1.251 87 A HN 0.375 nan 8.150 nan 0.000 0.538 88 P HA 0.300 nan 4.420 nan 0.000 0.271 88 P C -0.398 176.927 177.300 0.041 0.000 1.218 88 P CA 0.137 63.249 63.100 0.019 0.000 0.780 88 P CB 1.100 32.764 31.700 -0.061 0.000 0.901 89 I N 3.140 123.766 120.570 0.094 0.000 2.297 89 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 89 I C 0.472 176.558 176.117 -0.051 0.000 1.033 89 I CA -0.276 61.054 61.300 0.051 0.000 1.253 89 I CB 0.254 38.344 38.000 0.152 0.000 1.396 89 I HN 0.128 nan 8.210 nan 0.000 0.476 90 N N 6.079 124.691 118.700 -0.148 0.000 2.546 90 N HA 0.393 5.133 4.740 -0.000 0.000 0.238 90 N C -0.024 175.220 175.510 -0.443 0.000 0.984 90 N CA -0.087 52.797 53.050 -0.277 0.000 0.935 90 N CB 2.121 40.505 38.487 -0.170 0.000 1.122 90 N HN 0.742 nan 8.380 nan 0.000 0.510 91 G N 0.660 108.866 108.800 -0.990 0.000 3.075 91 G HA2 0.570 4.530 3.960 -0.000 0.000 0.253 91 G HA3 0.570 4.530 3.960 -0.000 0.000 0.253 91 G C -0.894 173.459 174.900 -0.913 0.000 1.353 91 G CA -0.366 44.106 45.100 -1.047 0.000 1.051 91 G HN 0.282 nan 8.290 nan 0.000 0.553 92 K N -0.046 120.148 120.400 -0.344 0.000 2.535 92 K HA 0.344 4.664 4.320 -0.000 0.000 0.250 92 K C -0.508 176.223 176.600 0.219 0.000 0.948 92 K CA -0.599 55.670 56.287 -0.031 0.000 0.796 92 K CB 2.089 34.565 32.500 -0.039 0.000 1.216 92 K HN 0.375 nan 8.250 nan 0.000 0.432 93 K N 0.169 120.718 120.400 0.249 0.000 2.188 93 K HA -0.014 4.306 4.320 -0.000 0.000 0.246 93 K C 1.354 178.012 176.600 0.097 0.000 1.026 93 K CA 0.474 56.865 56.287 0.174 0.000 0.871 93 K CB 0.445 33.024 32.500 0.131 0.000 1.042 93 K HN 0.699 nan 8.250 nan 0.000 0.509 94 S N 0.434 116.174 115.700 0.068 0.000 2.383 94 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 94 S C 1.266 175.887 174.600 0.035 0.000 1.030 94 S CA 1.680 59.906 58.200 0.044 0.000 1.002 94 S CB -0.570 62.649 63.200 0.031 0.000 0.829 94 S HN 0.772 nan 8.310 nan 0.000 0.467 95 D N 0.733 121.154 120.400 0.036 0.000 2.378 95 D HA 0.258 4.897 4.640 -0.000 0.000 0.227 95 D C 1.422 177.739 176.300 0.027 0.000 1.012 95 D CA 0.689 54.705 54.000 0.028 0.000 0.905 95 D CB -0.841 39.975 40.800 0.026 0.000 0.895 95 D HN 0.663 nan 8.370 nan 0.000 0.532 96 G N -0.204 108.616 108.800 0.033 0.000 2.175 96 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 96 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 96 G C 0.373 175.288 174.900 0.024 0.000 0.982 96 G CA 0.321 45.435 45.100 0.023 0.000 0.641 96 G HN 0.886 nan 8.290 nan 0.000 0.527 97 S N 1.326 117.051 115.700 0.042 0.000 2.565 97 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 97 S C -1.891 172.743 174.600 0.058 0.000 1.309 97 S CA -0.933 57.292 58.200 0.043 0.000 1.043 97 S CB 2.339 65.569 63.200 0.049 0.000 0.939 97 S HN 0.325 nan 8.310 nan 0.000 0.504 98 P HA 0.390 nan 4.420 nan 0.000 0.278 98 P C -0.873 176.455 177.300 0.048 0.000 1.238 98 P CA -0.466 62.609 63.100 -0.041 0.000 0.794 98 P CB 0.322 31.985 31.700 -0.062 0.000 0.955 99 F N -1.250 118.696 119.950 -0.006 0.000 2.593 99 F HA 0.831 5.358 4.527 -0.000 0.000 0.320 99 F C -0.969 174.818 175.800 -0.020 0.000 1.060 99 F CA -0.948 57.046 58.000 -0.011 0.000 0.940 99 F CB 1.285 40.280 39.000 -0.009 0.000 1.268 99 F HN 0.084 nan 8.300 nan 0.000 0.475 100 T N 1.976 116.633 114.554 0.172 0.000 2.921 100 T HA 0.606 4.956 4.350 -0.000 0.000 0.297 100 T C -1.403 173.347 174.700 0.083 0.000 1.013 100 T CA -0.627 61.503 62.100 0.050 0.000 0.990 100 T CB 1.712 70.555 68.868 -0.041 0.000 1.023 100 T HN 0.608 nan 8.240 nan 0.000 0.447 101 V N 4.424 124.376 119.914 0.063 0.000 2.407 101 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 101 V C -0.194 175.725 176.094 -0.291 0.000 1.018 101 V CA -1.081 61.167 62.300 -0.086 0.000 0.842 101 V CB 1.497 33.375 31.823 0.092 0.000 0.996 101 V HN 0.780 nan 8.190 nan 0.000 0.426 102 N N 3.807 122.047 118.700 -0.766 0.000 2.498 102 N HA 0.650 5.390 4.740 -0.000 0.000 0.287 102 N C -1.154 173.619 175.510 -1.228 0.000 1.097 102 N CA -0.055 52.342 53.050 -1.087 0.000 0.973 102 N CB 1.953 39.152 38.487 -2.148 0.000 1.153 102 N HN 0.452 nan 8.380 nan 0.000 0.472 103 F N -0.645 118.973 119.950 -0.554 0.000 2.588 103 F HA 0.537 5.064 4.527 0.000 0.000 0.310 103 F C 0.699 176.381 175.800 -0.197 0.000 1.082 103 F CA -0.842 56.992 58.000 -0.276 0.000 0.929 103 F CB 2.299 41.219 39.000 -0.134 0.000 1.254 103 F HN 0.353 nan 8.300 nan 0.000 0.455 104 G N 2.186 111.012 108.800 0.044 0.000 2.542 104 G HA2 0.780 4.740 3.960 -0.000 0.000 0.311 104 G HA3 0.780 4.740 3.960 -0.000 0.000 0.311 104 G C -1.640 173.307 174.900 0.078 0.000 1.298 104 G CA -0.654 44.359 45.100 -0.144 0.000 0.973 104 G HN 0.551 nan 8.290 nan 0.000 0.487 105 I N 1.147 121.869 120.570 0.254 0.000 2.533 105 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 105 I C -0.660 175.571 176.117 0.190 0.000 1.056 105 I CA -1.065 60.337 61.300 0.171 0.000 1.057 105 I CB 2.539 40.604 38.000 0.108 0.000 1.240 105 I HN 0.147 nan 8.210 nan 0.000 0.423 106 V N 6.188 126.098 119.914 -0.008 0.000 2.604 106 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 106 V C -0.139 175.867 176.094 -0.146 0.000 1.043 106 V CA -0.754 61.472 62.300 -0.124 0.000 0.888 106 V CB 1.920 33.492 31.823 -0.418 0.000 0.995 106 V HN 0.541 nan 8.190 nan 0.000 0.429 107 V N 1.170 121.042 119.914 -0.070 0.000 3.074 107 V HA 1.072 5.192 4.120 -0.000 0.000 0.314 107 V C -0.234 175.862 176.094 0.003 0.000 1.117 107 V CA -0.510 61.763 62.300 -0.046 0.000 1.014 107 V CB 2.025 33.862 31.823 0.022 0.000 1.057 107 V HN 1.131 nan 8.190 nan 0.000 0.438 108 S N 0.451 116.134 115.700 -0.028 0.000 2.579 108 S HA 0.807 5.277 4.470 -0.000 0.000 0.272 108 S C -1.185 173.262 174.600 -0.254 0.000 1.141 108 S CA -0.563 57.591 58.200 -0.077 0.000 0.843 108 S CB 2.127 65.290 63.200 -0.061 0.000 1.122 108 S HN 1.319 nan 8.310 nan 0.000 0.468 109 E N 0.605 120.535 120.200 -0.450 0.000 2.224 109 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 109 E C -0.549 175.867 176.600 -0.305 0.000 0.878 109 E CA -0.593 55.455 56.400 -0.588 0.000 0.759 109 E CB 1.489 30.396 29.700 -1.322 0.000 1.164 109 E HN 0.684 nan 8.360 nan 0.000 0.414 110 D N 3.200 123.474 120.400 -0.210 0.000 2.339 110 D HA 0.190 4.830 4.640 -0.000 0.000 0.217 110 D C 1.151 177.450 176.300 -0.003 0.000 1.050 110 D CA 0.610 54.536 54.000 -0.123 0.000 0.856 110 D CB 0.374 41.062 40.800 -0.187 0.000 0.922 110 D HN 0.663 nan 8.370 nan 0.000 0.518 111 G N -0.082 108.724 108.800 0.010 0.000 2.253 111 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.209 111 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.209 111 G C 0.977 175.991 174.900 0.190 0.000 0.997 111 G CA 0.136 45.300 45.100 0.107 0.000 0.640 111 G HN 0.515 nan 8.290 nan 0.000 0.496 112 H N 1.107 120.155 119.070 -0.036 0.000 2.502 112 H HA 0.197 4.753 4.556 -0.000 0.000 0.283 112 H C 1.298 176.621 175.328 -0.009 0.000 1.015 112 H CA 1.102 57.141 56.048 -0.016 0.000 1.298 112 H CB 0.427 30.183 29.762 -0.010 0.000 1.411 112 H HN 0.699 nan 8.280 nan 0.000 0.556 113 D N -1.529 118.935 120.400 0.107 0.000 3.557 113 D HA 0.085 4.725 4.640 -0.000 0.000 0.331 113 D C -0.025 176.311 176.300 0.060 0.000 1.442 113 D CA -0.637 53.405 54.000 0.070 0.000 0.971 113 D CB 0.472 41.310 40.800 0.065 0.000 1.423 113 D HN -0.176 nan 8.370 nan 0.000 0.604 114 S N -0.825 114.929 115.700 0.090 0.000 2.749 114 S HA 0.144 4.613 4.470 -0.000 0.000 0.246 114 S C 0.249 174.993 174.600 0.240 0.000 1.023 114 S CA -0.003 58.304 58.200 0.178 0.000 1.012 114 S CB -0.094 63.200 63.200 0.156 0.000 0.942 114 S HN 0.543 nan 8.310 nan 0.000 0.531 115 D N 0.540 121.019 120.400 0.132 0.000 2.277 115 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 115 D C 0.182 176.601 176.300 0.197 0.000 0.962 115 D CA 0.269 54.347 54.000 0.130 0.000 0.865 115 D CB -0.594 40.245 40.800 0.065 0.000 0.939 115 D HN 0.311 nan 8.370 nan 0.000 0.510 116 Y N 0.292 120.588 120.300 -0.007 0.000 3.978 116 Y HA -0.286 4.264 4.550 -0.000 0.000 0.219 116 Y C 0.460 176.338 175.900 -0.037 0.000 1.153 116 Y CA 0.846 58.935 58.100 -0.020 0.000 1.718 116 Y CB -2.454 35.996 38.460 -0.016 0.000 1.541 116 Y HN 0.396 nan 8.280 nan 0.000 0.640 117 N N -2.213 116.497 118.700 0.016 0.000 2.235 117 N HA 0.086 4.826 4.740 -0.000 0.000 0.231 117 N C 0.623 176.087 175.510 -0.077 0.000 1.177 117 N CA 0.458 53.496 53.050 -0.020 0.000 0.874 117 N CB 0.276 38.774 38.487 0.019 0.000 1.097 117 N HN 0.203 nan 8.380 nan 0.000 0.518 118 D N 0.557 120.897 120.400 -0.100 0.000 2.103 118 D HA 0.054 4.694 4.640 -0.000 0.000 0.199 118 D C 0.568 176.805 176.300 -0.106 0.000 0.978 118 D CA 1.299 55.237 54.000 -0.103 0.000 0.829 118 D CB -0.095 40.627 40.800 -0.131 0.000 0.981 118 D HN 0.412 nan 8.370 nan 0.000 0.464 119 G N 0.114 108.841 108.800 -0.121 0.000 2.609 119 G HA2 0.609 4.569 3.960 -0.000 0.000 0.308 119 G HA3 0.609 4.569 3.960 -0.000 0.000 0.308 119 G C -0.839 173.934 174.900 -0.212 0.000 1.369 119 G CA -0.421 44.607 45.100 -0.121 0.000 0.958 119 G HN -0.004 nan 8.290 nan 0.000 0.499 120 I N 1.741 122.086 120.570 -0.375 0.000 2.545 120 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 120 I C -0.660 175.187 176.117 -0.450 0.000 1.040 120 I CA -1.138 59.858 61.300 -0.507 0.000 1.068 120 I CB 2.620 40.065 38.000 -0.925 0.000 1.251 120 I HN 0.121 nan 8.210 nan 0.000 0.424 121 V N 6.165 125.842 119.914 -0.395 0.000 2.656 121 V HA 0.505 4.624 4.120 -0.000 0.000 0.307 121 V C -0.451 175.518 176.094 -0.209 0.000 1.051 121 V CA -0.738 61.318 62.300 -0.407 0.000 0.893 121 V CB 2.468 33.861 31.823 -0.717 0.000 0.999 121 V HN 0.390 nan 8.190 nan 0.000 0.426 122 V N 5.449 125.332 119.914 -0.050 0.000 2.487 122 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 122 V C -0.310 175.862 176.094 0.130 0.000 1.028 122 V CA -0.464 61.894 62.300 0.096 0.000 0.860 122 V CB 1.710 33.660 31.823 0.211 0.000 0.991 122 V HN 0.635 nan 8.190 nan 0.000 0.427 123 L N 4.482 125.792 121.223 0.145 0.000 2.322 123 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 123 L C -0.219 176.768 176.870 0.194 0.000 1.036 123 L CA -0.330 54.636 54.840 0.211 0.000 0.807 123 L CB 1.553 43.660 42.059 0.080 0.000 1.226 123 L HN 0.560 nan 8.230 nan 0.000 0.433 124 Q N 3.190 123.123 119.800 0.222 0.000 2.309 124 Q HA 0.389 4.729 4.340 -0.000 0.000 0.273 124 Q C -2.106 174.011 176.000 0.196 0.000 1.040 124 Q CA -0.556 55.181 55.803 -0.110 0.000 0.834 124 Q CB 2.996 31.566 28.738 -0.279 0.000 1.345 124 Q HN 0.682 nan 8.270 nan 0.000 0.414 125 W N 2.997 124.140 121.300 -0.262 0.000 3.137 125 W HA 0.762 5.422 4.660 0.000 0.000 0.324 125 W C -2.970 173.461 176.519 -0.147 0.000 1.253 125 W CA -1.688 55.586 57.345 -0.118 0.000 1.183 125 W CB 0.388 29.840 29.460 -0.014 0.000 1.424 125 W HN 0.330 nan 8.180 nan 0.000 0.566 126 P HA 0.374 nan 4.420 nan 0.000 0.276 126 P C -0.381 176.973 177.300 0.089 0.000 1.261 126 P CA -0.050 63.158 63.100 0.179 0.000 0.800 126 P CB 1.912 33.687 31.700 0.126 0.000 1.066 127 I N -4.458 116.169 120.570 0.095 0.000 3.264 127 I HA 0.826 4.996 4.170 -0.000 0.000 0.309 127 I C 0.373 176.511 176.117 0.035 0.000 1.099 127 I CA -0.897 60.437 61.300 0.058 0.000 0.989 127 I CB 1.242 39.283 38.000 0.067 0.000 1.250 127 I HN 0.675 nan 8.210 nan 0.000 0.478 128 G N 0.000 108.813 108.800 0.022 0.000 5.446 128 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G CA 0.000 45.108 45.100 0.013 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925