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 3i0a_1_C DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKKVSQNREY FAITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcIDG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.640 174.600 0.067 0.000 1.055 3 S CA 0.000 58.241 58.200 0.068 0.000 1.107 3 S CB 0.000 63.224 63.200 0.039 0.000 0.593 4 T N 0.570 115.150 114.554 0.044 0.000 3.332 4 T HA 0.434 4.784 4.350 -0.000 0.000 0.304 4 T C 0.545 175.256 174.700 0.018 0.000 0.971 4 T CA 0.605 62.722 62.100 0.028 0.000 0.954 4 T CB 0.224 69.104 68.868 0.021 0.000 1.175 4 T HN 0.509 nan 8.240 nan 0.000 0.519 5 S N 1.078 116.794 115.700 0.026 0.000 2.625 5 S HA 0.418 4.888 4.470 -0.000 0.000 0.258 5 S C -0.260 174.345 174.600 0.007 0.000 1.256 5 S CA -0.395 57.816 58.200 0.020 0.000 0.983 5 S CB 0.102 63.321 63.200 0.031 0.000 1.032 5 S HN 0.257 nan 8.310 nan 0.000 0.572 6 D N 0.172 120.577 120.400 0.007 0.000 2.283 6 D HA 0.554 5.194 4.640 -0.000 0.000 0.248 6 D C -0.561 175.735 176.300 -0.007 0.000 1.072 6 D CA -0.108 53.889 54.000 -0.005 0.000 0.929 6 D CB 0.669 41.467 40.800 -0.003 0.000 1.182 6 D HN 0.438 nan 8.370 nan 0.000 0.433 7 L N 1.505 122.711 121.223 -0.029 0.000 2.381 7 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 7 L C 0.023 176.876 176.870 -0.029 0.000 0.997 7 L CA -0.961 53.857 54.840 -0.038 0.000 0.818 7 L CB 1.992 43.998 42.059 -0.088 0.000 1.310 7 L HN 0.194 nan 8.230 nan 0.000 0.416 8 I N 3.891 124.439 120.570 -0.037 0.000 2.618 8 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 8 I C -1.888 174.289 176.117 0.099 0.000 1.146 8 I CA -1.364 59.935 61.300 -0.001 0.000 1.425 8 I CB 0.531 38.501 38.000 -0.050 0.000 1.383 8 I HN 0.269 nan 8.210 nan 0.000 0.562 9 P HA 0.071 nan 4.420 nan 0.000 0.269 9 P C -0.553 176.736 177.300 -0.018 0.000 1.209 9 P CA -0.342 62.765 63.100 0.012 0.000 0.776 9 P CB 0.549 32.224 31.700 -0.041 0.000 0.876 10 A N 4.978 127.758 122.820 -0.067 0.000 2.540 10 A HA 0.287 4.607 4.320 -0.000 0.000 0.239 10 A C -1.750 175.586 177.584 -0.413 0.000 1.061 10 A CA -0.644 51.184 52.037 -0.348 0.000 0.758 10 A CB -1.244 17.689 19.000 -0.110 0.000 0.991 10 A HN 0.441 nan 8.150 nan 0.000 0.502 11 P HA 0.295 nan 4.420 nan 0.000 0.274 11 P C -2.694 174.434 177.300 -0.286 0.000 1.237 11 P CA -1.350 61.506 63.100 -0.406 0.000 0.793 11 P CB -0.138 31.279 31.700 -0.471 0.000 0.977 12 P HA 0.072 nan 4.420 nan 0.000 0.271 12 P C 0.972 178.139 177.300 -0.221 0.000 1.216 12 P CA -0.264 62.730 63.100 -0.177 0.000 0.776 12 P CB 0.534 32.153 31.700 -0.135 0.000 0.881 13 L N 2.943 124.042 121.223 -0.206 0.000 2.187 13 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 13 L C 2.619 179.361 176.870 -0.213 0.000 1.100 13 L CA 2.320 57.009 54.840 -0.253 0.000 0.765 13 L CB -1.767 40.183 42.059 -0.182 0.000 0.904 13 L HN 0.507 nan 8.230 nan 0.000 0.437 14 S N -1.153 114.456 115.700 -0.153 0.000 2.440 14 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 14 S C 1.791 176.324 174.600 -0.111 0.000 1.010 14 S CA 1.021 59.152 58.200 -0.116 0.000 0.972 14 S CB -0.433 62.714 63.200 -0.089 0.000 0.774 14 S HN 0.485 nan 8.310 nan 0.000 0.501 15 K N 0.675 120.989 120.400 -0.142 0.000 2.444 15 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 15 K C -0.664 175.885 176.600 -0.085 0.000 1.024 15 K CA 0.046 56.265 56.287 -0.114 0.000 1.077 15 K CB 0.506 32.915 32.500 -0.151 0.000 0.833 15 K HN 0.259 nan 8.250 nan 0.000 0.517 16 V N 3.421 123.237 119.914 -0.162 0.000 2.284 16 V HA 0.198 4.318 4.120 -0.000 0.000 0.274 16 V C -2.391 173.637 176.094 -0.111 0.000 1.023 16 V CA -2.158 60.056 62.300 -0.144 0.000 0.808 16 V CB 0.731 32.205 31.823 -0.582 0.000 1.035 16 V HN 0.012 nan 8.190 nan 0.000 0.445 17 P HA 0.150 nan 4.420 nan 0.000 0.268 17 P C -0.685 176.548 177.300 -0.113 0.000 1.208 17 P CA -0.254 62.794 63.100 -0.087 0.000 0.777 17 P CB 0.649 32.288 31.700 -0.101 0.000 0.875 18 L N 2.091 123.254 121.223 -0.099 0.000 2.313 18 L HA 0.380 4.720 4.340 -0.000 0.000 0.283 18 L C -0.228 176.603 176.870 -0.066 0.000 1.013 18 L CA -0.937 53.840 54.840 -0.105 0.000 0.816 18 L CB 1.329 43.325 42.059 -0.106 0.000 1.236 18 L HN 0.186 nan 8.230 nan 0.000 0.419 19 Q N 3.217 122.982 119.800 -0.058 0.000 2.269 19 Q HA -0.018 4.322 4.340 -0.000 0.000 0.300 19 Q C -0.433 175.614 176.000 0.079 0.000 1.070 19 Q CA 0.943 56.761 55.803 0.024 0.000 0.957 19 Q CB 0.282 29.075 28.738 0.091 0.000 1.131 19 Q HN 0.718 nan 8.270 nan 0.000 0.377 20 Q N 3.880 123.726 119.800 0.076 0.000 2.337 20 Q HA 0.024 4.364 4.340 -0.000 0.000 0.270 20 Q C -0.391 175.689 176.000 0.133 0.000 1.002 20 Q CA 0.215 56.066 55.803 0.080 0.000 0.888 20 Q CB 0.446 29.217 28.738 0.056 0.000 1.222 20 Q HN 0.865 nan 8.270 nan 0.000 0.400 21 N N 2.960 121.730 118.700 0.116 0.000 2.688 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.258 21 N C -1.434 174.183 175.510 0.179 0.000 1.016 21 N CA 0.501 53.621 53.050 0.117 0.000 0.747 21 N CB -1.269 37.264 38.487 0.076 0.000 0.895 21 N HN 0.577 nan 8.380 nan 0.000 0.543 22 F N 1.008 121.008 119.950 0.085 0.000 2.578 22 F HA 0.150 4.677 4.527 -0.000 0.000 0.376 22 F C 0.822 176.715 175.800 0.155 0.000 1.085 22 F CA 0.139 58.232 58.000 0.156 0.000 1.260 22 F CB 0.505 39.553 39.000 0.080 0.000 1.095 22 F HN 0.267 nan 8.300 nan 0.000 0.573 23 Q N 5.747 125.178 119.800 -0.616 0.000 2.431 23 Q HA 0.100 4.440 4.340 -0.000 0.000 0.249 23 Q C 0.467 176.093 176.000 -0.622 0.000 1.025 23 Q CA -0.632 54.852 55.803 -0.532 0.000 0.835 23 Q CB 1.021 29.418 28.738 -0.569 0.000 1.207 23 Q HN 0.749 nan 8.270 nan 0.000 0.490 24 D N 0.899 121.120 120.400 -0.297 0.000 2.144 24 D HA -0.264 4.376 4.640 -0.000 0.000 0.199 24 D C 1.351 177.790 176.300 0.231 0.000 0.984 24 D CA 1.870 55.948 54.000 0.130 0.000 0.834 24 D CB -0.536 40.442 40.800 0.297 0.000 0.955 24 D HN 0.432 nan 8.370 nan 0.000 0.465 25 N N 0.174 118.914 118.700 0.067 0.000 2.120 25 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 25 N C 1.805 177.354 175.510 0.065 0.000 1.024 25 N CA 1.075 54.169 53.050 0.072 0.000 0.852 25 N CB -0.855 37.633 38.487 0.002 0.000 1.003 25 N HN 0.241 nan 8.380 nan 0.000 0.424 26 Q N -0.978 118.794 119.800 -0.047 0.000 2.230 26 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 26 Q C 1.458 177.612 176.000 0.258 0.000 0.963 26 Q CA 0.728 56.487 55.803 -0.073 0.000 0.866 26 Q CB -0.504 27.912 28.738 -0.537 0.000 0.931 26 Q HN 0.721 nan 8.270 nan 0.000 0.452 27 F N 1.342 121.450 119.950 0.265 0.000 2.710 27 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 27 F C 1.057 177.055 175.800 0.330 0.000 1.137 27 F CA 0.000 58.283 58.000 0.471 0.000 1.444 27 F CB 0.439 39.743 39.000 0.507 0.000 1.111 27 F HN 0.013 nan 8.300 nan 0.000 0.580 28 Q N 0.513 120.492 119.800 0.298 0.000 2.479 28 Q HA 0.360 4.700 4.340 -0.000 0.000 0.267 28 Q C 0.603 176.546 176.000 -0.096 0.000 1.071 28 Q CA 1.009 56.923 55.803 0.187 0.000 0.935 28 Q CB 0.384 29.235 28.738 0.189 0.000 1.295 28 Q HN 0.494 nan 8.270 nan 0.000 0.476 29 G N 1.029 109.776 108.800 -0.089 0.000 2.466 29 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.316 29 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.316 29 G C -1.307 173.393 174.900 -0.334 0.000 1.270 29 G CA -0.577 44.382 45.100 -0.235 0.000 0.982 29 G HN 0.564 nan 8.290 nan 0.000 0.506 30 K N -0.438 119.705 120.400 -0.428 0.000 2.234 30 K HA 0.514 4.834 4.320 -0.000 0.000 0.282 30 K C -0.985 175.190 176.600 -0.707 0.000 1.039 30 K CA -0.560 55.452 56.287 -0.459 0.000 0.928 30 K CB 0.563 32.803 32.500 -0.434 0.000 1.039 30 K HN 0.443 nan 8.250 nan 0.000 0.470 31 W N 3.399 124.402 121.300 -0.496 0.000 2.702 31 W HA 0.308 4.968 4.660 -0.000 0.000 0.331 31 W C -0.931 175.295 176.519 -0.489 0.000 1.049 31 W CA -0.764 56.259 57.345 -0.537 0.000 1.230 31 W CB 1.028 29.930 29.460 -0.929 0.000 1.408 31 W HN 0.438 nan 8.180 nan 0.000 0.492 32 Y N 1.608 121.982 120.300 0.124 0.000 2.308 32 Y HA 0.353 4.903 4.550 -0.000 0.000 0.329 32 Y C 0.478 176.440 175.900 0.103 0.000 1.111 32 Y CA -0.942 57.194 58.100 0.060 0.000 1.179 32 Y CB 0.861 39.349 38.460 0.046 0.000 1.201 32 Y HN -0.001 nan 8.280 nan 0.000 0.483 33 V N 5.460 125.419 119.914 0.074 0.000 2.287 33 V HA -0.024 4.096 4.120 -0.000 0.000 0.246 33 V C 0.946 177.030 176.094 -0.016 0.000 1.165 33 V CA 0.035 62.302 62.300 -0.056 0.000 1.088 33 V CB -0.316 31.147 31.823 -0.601 0.000 1.242 33 V HN 0.860 nan 8.190 nan 0.000 0.497 34 V N 2.042 121.987 119.914 0.052 0.000 3.129 34 V HA 0.453 4.573 4.120 -0.000 0.000 0.259 34 V C 0.872 176.996 176.094 0.050 0.000 1.116 34 V CA 1.147 63.493 62.300 0.076 0.000 1.127 34 V CB -0.046 31.846 31.823 0.116 0.000 0.742 34 V HN 0.677 nan 8.190 nan 0.000 0.474 35 G N 0.320 108.999 108.800 -0.203 0.000 2.701 35 G HA2 0.633 4.593 3.960 -0.000 0.000 0.300 35 G HA3 0.633 4.593 3.960 -0.000 0.000 0.300 35 G C -2.081 172.561 174.900 -0.430 0.000 1.410 35 G CA -0.559 44.232 45.100 -0.515 0.000 1.014 35 G HN 0.352 nan 8.290 nan 0.000 0.509 36 L N 1.620 122.748 121.223 -0.159 0.000 2.438 36 L HA 0.905 5.245 4.340 -0.000 0.000 0.270 36 L C -0.316 176.642 176.870 0.148 0.000 0.972 36 L CA -0.572 54.298 54.840 0.049 0.000 0.831 36 L CB 1.767 43.843 42.059 0.029 0.000 1.273 36 L HN 1.018 nan 8.230 nan 0.000 0.405 37 A N 2.772 125.722 122.820 0.217 0.000 2.454 37 A HA 1.054 5.373 4.320 -0.000 0.000 0.302 37 A C -0.396 177.153 177.584 -0.059 0.000 1.079 37 A CA -0.015 52.044 52.037 0.037 0.000 0.731 37 A CB 1.803 20.749 19.000 -0.091 0.000 1.299 37 A HN 1.397 nan 8.150 nan 0.000 0.413 38 G N 0.023 108.727 108.800 -0.161 0.000 2.355 38 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 38 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 38 G C -0.108 174.575 174.900 -0.362 0.000 1.507 38 G CA 0.082 44.935 45.100 -0.411 0.000 0.823 38 G HN 1.164 nan 8.290 nan 0.000 0.569 39 N N -0.736 117.563 118.700 -0.668 0.000 2.494 39 N HA 0.152 4.892 4.740 -0.000 0.000 0.182 39 N C 1.404 176.918 175.510 0.006 0.000 1.076 39 N CA 1.427 54.255 53.050 -0.371 0.000 0.908 39 N CB 0.241 38.525 38.487 -0.340 0.000 0.967 39 N HN 0.939 nan 8.380 nan 0.000 0.449 40 A N -0.034 122.815 122.820 0.048 0.000 2.503 40 A HA 0.376 4.696 4.320 -0.000 0.000 0.263 40 A C 0.086 177.671 177.584 0.002 0.000 1.258 40 A CA -0.444 51.654 52.037 0.102 0.000 0.936 40 A CB 0.214 19.282 19.000 0.113 0.000 1.070 40 A HN 0.130 nan 8.150 nan 0.000 0.522 41 I N 1.461 122.038 120.570 0.011 0.000 2.336 41 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 41 I C -0.772 175.242 176.117 -0.173 0.000 0.991 41 I CA -0.418 60.843 61.300 -0.064 0.000 1.227 41 I CB 1.409 39.373 38.000 -0.059 0.000 1.366 41 I HN 0.037 nan 8.210 nan 0.000 0.466 42 L N 6.668 127.761 121.223 -0.218 0.000 2.410 42 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 42 L C -0.032 176.730 176.870 -0.180 0.000 0.983 42 L CA -0.797 53.846 54.840 -0.329 0.000 0.822 42 L CB 2.005 43.893 42.059 -0.285 0.000 1.285 42 L HN 0.662 nan 8.230 nan 0.000 0.409 43 R N 2.296 122.700 120.500 -0.159 0.000 2.522 43 R HA 0.054 4.394 4.340 -0.000 0.000 0.284 43 R C -0.550 175.715 176.300 -0.059 0.000 1.032 43 R CA 0.237 56.293 56.100 -0.073 0.000 1.049 43 R CB 0.472 30.749 30.300 -0.038 0.000 0.956 43 R HN 0.556 nan 8.270 nan 0.000 0.422 44 E N 3.170 123.350 120.200 -0.033 0.000 2.346 44 E HA 0.040 4.390 4.350 -0.000 0.000 0.239 44 E C -0.083 176.512 176.600 -0.009 0.000 0.943 44 E CA -0.457 55.926 56.400 -0.028 0.000 0.751 44 E CB 0.658 30.337 29.700 -0.034 0.000 1.241 44 E HN 0.670 nan 8.360 nan 0.000 0.423 45 D N 3.273 123.669 120.400 -0.007 0.000 2.123 45 D HA -0.265 4.374 4.640 -0.000 0.000 0.196 45 D C 1.497 177.799 176.300 0.002 0.000 0.992 45 D CA 1.767 55.769 54.000 0.003 0.000 0.833 45 D CB -0.099 40.702 40.800 0.002 0.000 0.954 45 D HN 0.374 nan 8.370 nan 0.000 0.455 46 K N 0.120 120.517 120.400 -0.005 0.000 2.167 46 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 46 K C 0.942 177.539 176.600 -0.005 0.000 1.052 46 K CA 1.433 57.717 56.287 -0.005 0.000 0.956 46 K CB -0.232 32.262 32.500 -0.010 0.000 0.735 46 K HN 0.267 nan 8.250 nan 0.000 0.451 47 D N -0.071 120.325 120.400 -0.008 0.000 2.363 47 D HA 0.307 4.947 4.640 -0.000 0.000 0.258 47 D C -3.060 173.239 176.300 -0.003 0.000 1.259 47 D CA -2.385 51.610 54.000 -0.008 0.000 0.921 47 D CB 1.257 42.044 40.800 -0.022 0.000 1.201 47 D HN 0.054 nan 8.370 nan 0.000 0.524 48 P HA 0.105 nan 4.420 nan 0.000 0.268 48 P C -0.407 176.912 177.300 0.031 0.000 1.205 48 P CA -0.264 62.852 63.100 0.026 0.000 0.771 48 P CB 0.530 32.254 31.700 0.041 0.000 0.858 49 Q N 2.700 122.521 119.800 0.036 0.000 2.286 49 Q HA -0.002 4.338 4.340 -0.000 0.000 0.290 49 Q C -0.432 175.618 176.000 0.084 0.000 1.049 49 Q CA 1.002 56.834 55.803 0.048 0.000 0.923 49 Q CB 0.190 28.960 28.738 0.053 0.000 1.183 49 Q HN 0.220 nan 8.270 nan 0.000 0.383 50 K N 3.683 124.143 120.400 0.100 0.000 2.143 50 K HA 0.254 4.574 4.320 -0.000 0.000 0.272 50 K C -0.107 176.612 176.600 0.199 0.000 1.001 50 K CA -0.635 55.736 56.287 0.140 0.000 0.915 50 K CB 1.103 33.701 32.500 0.162 0.000 1.047 50 K HN 0.713 nan 8.250 nan 0.000 0.458 51 M N 4.049 123.754 119.600 0.174 0.000 2.248 51 M HA 0.029 4.509 4.480 -0.000 0.000 0.345 51 M C -1.015 175.447 176.300 0.269 0.000 1.243 51 M CA 0.313 55.719 55.300 0.176 0.000 1.090 51 M CB 0.179 32.846 32.600 0.111 0.000 1.683 51 M HN 0.567 nan 8.290 nan 0.000 0.450 52 Y N 2.987 123.370 120.300 0.138 0.000 2.659 52 Y HA 0.907 5.457 4.550 -0.000 0.000 0.333 52 Y C -1.275 174.724 175.900 0.165 0.000 1.064 52 Y CA -1.445 56.731 58.100 0.127 0.000 1.141 52 Y CB 0.806 39.307 38.460 0.068 0.000 1.316 52 Y HN 0.701 nan 8.280 nan 0.000 0.509 53 A N 0.586 123.516 122.820 0.183 0.000 2.374 53 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 53 A C -1.060 176.565 177.584 0.068 0.000 1.094 53 A CA -0.765 51.264 52.037 -0.015 0.000 0.765 53 A CB 1.180 20.089 19.000 -0.152 0.000 1.268 53 A HN 0.777 nan 8.150 nan 0.000 0.438 54 T N 2.113 116.655 114.554 -0.019 0.000 2.841 54 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 54 T C -0.560 174.108 174.700 -0.053 0.000 0.991 54 T CA 0.002 62.110 62.100 0.013 0.000 0.966 54 T CB 0.627 69.566 68.868 0.119 0.000 0.962 54 T HN 0.446 nan 8.240 nan 0.000 0.438 55 I N 3.226 123.729 120.570 -0.112 0.000 2.362 55 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 55 I C -1.000 175.026 176.117 -0.151 0.000 0.994 55 I CA -0.949 60.299 61.300 -0.087 0.000 1.158 55 I CB 1.224 39.175 38.000 -0.082 0.000 1.315 55 I HN 0.627 nan 8.210 nan 0.000 0.451 56 Y N 4.623 124.851 120.300 -0.121 0.000 2.417 56 Y HA 0.333 4.883 4.550 -0.000 0.000 0.336 56 Y C 0.116 176.055 175.900 0.065 0.000 0.961 56 Y CA -0.583 57.445 58.100 -0.120 0.000 1.215 56 Y CB 0.990 39.255 38.460 -0.326 0.000 1.120 56 Y HN 0.503 nan 8.280 nan 0.000 0.499 57 E N 3.965 124.308 120.200 0.239 0.000 2.134 57 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 57 E C -0.875 175.940 176.600 0.358 0.000 0.959 57 E CA -0.604 55.936 56.400 0.235 0.000 0.783 57 E CB 1.497 31.256 29.700 0.097 0.000 1.095 57 E HN 0.522 nan 8.360 nan 0.000 0.399 58 L N 3.946 125.363 121.223 0.323 0.000 2.360 58 L HA 0.214 4.554 4.340 -0.000 0.000 0.276 58 L C -0.194 176.719 176.870 0.072 0.000 1.121 58 L CA 0.112 55.041 54.840 0.148 0.000 0.845 58 L CB 0.385 42.512 42.059 0.113 0.000 1.143 58 L HN 0.430 nan 8.230 nan 0.000 0.452 59 K N 2.801 123.219 120.400 0.031 0.000 2.090 59 K HA 0.113 4.432 4.320 -0.000 0.000 0.249 59 K C 0.687 177.297 176.600 0.017 0.000 0.995 59 K CA -0.504 55.801 56.287 0.031 0.000 0.914 59 K CB 1.377 33.900 32.500 0.037 0.000 1.057 59 K HN 0.539 nan 8.250 nan 0.000 0.462 60 E N 1.182 121.393 120.200 0.019 0.000 2.160 60 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 60 E C 0.704 177.314 176.600 0.016 0.000 0.991 60 E CA 1.716 58.125 56.400 0.015 0.000 0.810 60 E CB 0.146 29.854 29.700 0.014 0.000 0.742 60 E HN 0.602 nan 8.360 nan 0.000 0.466 61 D N -0.389 120.023 120.400 0.021 0.000 2.328 61 D HA -0.099 4.541 4.640 -0.000 0.000 0.226 61 D C 0.189 176.508 176.300 0.030 0.000 1.066 61 D CA 0.193 54.210 54.000 0.027 0.000 0.861 61 D CB 0.232 41.053 40.800 0.034 0.000 0.912 61 D HN -0.050 nan 8.370 nan 0.000 0.521 62 K N -0.549 119.859 120.400 0.014 0.000 3.472 62 K HA -0.159 4.161 4.320 -0.000 0.000 0.315 62 K C 0.181 176.780 176.600 -0.000 0.000 1.320 62 K CA 1.032 57.317 56.287 -0.004 0.000 0.962 62 K CB -2.927 29.587 32.500 0.023 0.000 1.251 62 K HN 0.583 nan 8.250 nan 0.000 0.443 63 S N -0.464 115.259 115.700 0.038 0.000 2.632 63 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 63 S C 0.057 174.687 174.600 0.050 0.000 1.260 63 S CA -0.723 57.542 58.200 0.109 0.000 1.010 63 S CB 0.975 64.263 63.200 0.147 0.000 0.965 63 S HN 0.170 nan 8.310 nan 0.000 0.534 64 Y N 1.047 121.478 120.300 0.218 0.000 2.320 64 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 64 Y C 0.627 176.529 175.900 0.004 0.000 1.055 64 Y CA -0.598 57.580 58.100 0.129 0.000 1.143 64 Y CB 1.172 39.716 38.460 0.140 0.000 1.193 64 Y HN 0.729 nan 8.280 nan 0.000 0.477 65 N N 2.424 121.214 118.700 0.149 0.000 2.408 65 N HA 0.341 5.081 4.740 -0.000 0.000 0.257 65 N C -1.630 173.794 175.510 -0.142 0.000 1.064 65 N CA -0.146 52.897 53.050 -0.012 0.000 0.952 65 N CB 0.760 39.245 38.487 -0.003 0.000 1.093 65 N HN 0.290 nan 8.380 nan 0.000 0.490 66 V N 2.833 122.539 119.914 -0.346 0.000 2.378 66 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 66 V C -0.225 175.636 176.094 -0.389 0.000 1.016 66 V CA -0.655 61.291 62.300 -0.590 0.000 0.840 66 V CB 1.506 32.635 31.823 -1.156 0.000 0.994 66 V HN 0.626 nan 8.190 nan 0.000 0.431 67 T N 3.303 117.699 114.554 -0.264 0.000 2.791 67 T HA 0.380 4.730 4.350 -0.000 0.000 0.288 67 T C -0.029 174.659 174.700 -0.019 0.000 0.999 67 T CA -0.328 61.715 62.100 -0.095 0.000 0.952 67 T CB 1.325 70.183 68.868 -0.016 0.000 0.938 67 T HN 0.551 nan 8.240 nan 0.000 0.444 68 S N 2.193 117.942 115.700 0.081 0.000 2.462 68 S HA 0.549 5.019 4.470 -0.000 0.000 0.294 68 S C -0.293 174.394 174.600 0.145 0.000 1.144 68 S CA -0.667 57.638 58.200 0.174 0.000 1.088 68 S CB 1.376 64.735 63.200 0.265 0.000 1.009 68 S HN 0.615 nan 8.310 nan 0.000 0.484 69 V N 6.523 126.505 119.914 0.113 0.000 2.378 69 V HA 0.674 4.794 4.120 -0.000 0.000 0.288 69 V C -1.565 174.537 176.094 0.015 0.000 1.016 69 V CA -0.525 61.738 62.300 -0.061 0.000 0.840 69 V CB 0.594 32.394 31.823 -0.039 0.000 0.994 69 V HN 0.696 nan 8.190 nan 0.000 0.431 70 L N 6.318 127.491 121.223 -0.082 0.000 2.333 70 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 70 L C -0.608 176.288 176.870 0.044 0.000 1.014 70 L CA -0.430 54.416 54.840 0.010 0.000 0.820 70 L CB 1.795 43.778 42.059 -0.126 0.000 1.352 70 L HN 0.653 nan 8.230 nan 0.000 0.421 71 F N 2.176 122.092 119.950 -0.057 0.000 2.293 71 F HA 0.540 5.067 4.527 -0.000 0.000 0.370 71 F C -0.094 175.674 175.800 -0.053 0.000 1.090 71 F CA -0.320 57.649 58.000 -0.052 0.000 1.133 71 F CB 0.134 39.126 39.000 -0.013 0.000 1.360 71 F HN 0.330 nan 8.300 nan 0.000 0.489 72 R N 5.501 125.793 120.500 -0.346 0.000 2.439 72 R HA 0.293 4.633 4.340 -0.000 0.000 0.310 72 R C -0.516 175.547 176.300 -0.394 0.000 0.955 72 R CA -0.934 54.947 56.100 -0.365 0.000 0.853 72 R CB 1.629 31.799 30.300 -0.216 0.000 1.171 72 R HN 0.646 nan 8.270 nan 0.000 0.449 73 K N 1.722 121.863 120.400 -0.432 0.000 3.372 73 K HA -0.241 4.079 4.320 -0.000 0.000 0.272 73 K C -0.353 176.076 176.600 -0.286 0.000 1.037 73 K CA 0.977 57.088 56.287 -0.294 0.000 0.777 73 K CB -0.939 31.460 32.500 -0.169 0.000 1.347 73 K HN 0.753 nan 8.250 nan 0.000 0.460 74 K N -3.002 117.108 120.400 -0.484 0.000 3.426 74 K HA -0.255 4.065 4.320 -0.000 0.000 0.315 74 K C 0.175 176.857 176.600 0.136 0.000 1.293 74 K CA 2.283 58.503 56.287 -0.112 0.000 0.955 74 K CB -1.353 31.152 32.500 0.008 0.000 1.238 74 K HN 0.638 nan 8.250 nan 0.000 0.441 75 K N -1.337 119.063 120.400 0.001 0.000 2.395 75 K HA 0.611 4.931 4.320 -0.000 0.000 0.245 75 K C -0.288 176.425 176.600 0.189 0.000 1.017 75 K CA -0.562 55.804 56.287 0.133 0.000 0.852 75 K CB 2.267 34.797 32.500 0.049 0.000 1.311 75 K HN 0.151 nan 8.250 nan 0.000 0.452 76 c N 2.037 120.728 118.600 0.151 0.000 2.246 76 c HA 0.302 4.872 4.570 -0.000 0.000 0.329 76 c C -0.325 173.652 174.090 -0.189 0.000 1.221 76 c CA -0.895 55.427 56.329 -0.011 0.000 1.697 76 c CB -0.707 41.795 42.510 -0.013 0.000 2.312 76 c HN 0.580 nan 8.230 nan 0.000 0.509 77 D N 1.268 121.517 120.400 -0.253 0.000 2.225 77 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 77 D C -0.816 175.251 176.300 -0.389 0.000 1.052 77 D CA 0.076 53.965 54.000 -0.185 0.000 0.909 77 D CB 0.746 41.487 40.800 -0.099 0.000 1.186 77 D HN 0.516 nan 8.370 nan 0.000 0.431 78 Y N 0.730 121.093 120.300 0.106 0.000 2.363 78 Y HA 0.198 4.747 4.550 -0.000 0.000 0.325 78 Y C -0.446 175.570 175.900 0.194 0.000 0.984 78 Y CA -0.966 57.202 58.100 0.114 0.000 1.248 78 Y CB 1.274 39.771 38.460 0.061 0.000 1.116 78 Y HN 0.370 nan 8.280 nan 0.000 0.470 79 W N 6.751 128.083 121.300 0.053 0.000 2.311 79 W HA 0.628 5.288 4.660 -0.000 0.000 0.317 79 W C -1.579 174.947 176.519 0.011 0.000 1.065 79 W CA -0.699 56.655 57.345 0.015 0.000 1.364 79 W CB 0.768 30.201 29.460 -0.045 0.000 1.233 79 W HN 0.187 nan 8.180 nan 0.000 0.409 80 I N 7.431 127.811 120.570 -0.316 0.000 2.404 80 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 80 I C 0.227 176.059 176.117 -0.475 0.000 0.992 80 I CA -0.681 60.429 61.300 -0.315 0.000 1.149 80 I CB 1.203 39.099 38.000 -0.172 0.000 1.315 80 I HN 0.526 nan 8.210 nan 0.000 0.446 81 R N 2.060 122.324 120.500 -0.393 0.000 2.747 81 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 81 R C -1.346 174.828 176.300 -0.209 0.000 1.032 81 R CA -0.684 55.249 56.100 -0.278 0.000 0.896 81 R CB 0.917 31.021 30.300 -0.326 0.000 1.253 81 R HN 0.506 nan 8.270 nan 0.000 0.461 82 T N 1.386 115.919 114.554 -0.035 0.000 2.779 82 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 82 T C -0.576 174.321 174.700 0.329 0.000 0.987 82 T CA -0.321 61.819 62.100 0.067 0.000 0.966 82 T CB 0.536 69.461 68.868 0.094 0.000 0.933 82 T HN 0.318 nan 8.240 nan 0.000 0.442 83 F N 2.660 122.682 119.950 0.120 0.000 2.334 83 F HA 0.383 4.910 4.527 0.000 0.000 0.367 83 F C 0.300 176.296 175.800 0.327 0.000 1.115 83 F CA -1.102 57.025 58.000 0.211 0.000 1.116 83 F CB 1.063 40.137 39.000 0.123 0.000 1.230 83 F HN 0.172 nan 8.300 nan 0.000 0.484 84 V N 5.437 125.631 119.914 0.467 0.000 2.546 84 V HA 0.179 4.299 4.120 -0.000 0.000 0.284 84 V C -2.055 174.277 176.094 0.397 0.000 1.050 84 V CA -2.106 60.408 62.300 0.356 0.000 0.981 84 V CB 1.076 33.030 31.823 0.218 0.000 0.990 84 V HN 0.494 nan 8.190 nan 0.000 0.474 85 P HA 0.131 nan 4.420 nan 0.000 0.265 85 P C 0.366 177.637 177.300 -0.048 0.000 1.193 85 P CA 0.549 63.686 63.100 0.061 0.000 0.765 85 P CB 0.505 32.233 31.700 0.047 0.000 0.823 86 G N 1.176 109.843 108.800 -0.221 0.000 2.574 86 G HA2 0.161 4.120 3.960 -0.000 0.000 0.248 86 G HA3 0.161 4.120 3.960 -0.000 0.000 0.248 86 G C 1.083 175.907 174.900 -0.126 0.000 1.422 86 G CA -0.336 44.679 45.100 -0.142 0.000 1.051 86 G HN 0.352 nan 8.290 nan 0.000 0.560 87 S N -0.549 115.090 115.700 -0.101 0.000 2.382 87 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 87 S C 0.959 175.504 174.600 -0.090 0.000 1.027 87 S CA 1.191 59.345 58.200 -0.076 0.000 0.991 87 S CB -0.143 63.020 63.200 -0.062 0.000 0.823 87 S HN 0.510 nan 8.310 nan 0.000 0.469 88 Q N 0.247 119.967 119.800 -0.133 0.000 2.394 88 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 88 Q C -2.990 172.895 176.000 -0.191 0.000 1.089 88 Q CA -2.608 53.120 55.803 -0.126 0.000 0.812 88 Q CB 1.674 30.345 28.738 -0.111 0.000 1.353 88 Q HN -0.000 nan 8.270 nan 0.000 0.438 89 P HA -0.011 nan 4.420 nan 0.000 0.263 89 P C 0.504 177.674 177.300 -0.216 0.000 1.195 89 P CA 1.080 64.127 63.100 -0.088 0.000 0.762 89 P CB 0.392 32.144 31.700 0.086 0.000 0.799 90 G N 1.975 110.400 108.800 -0.624 0.000 2.213 90 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 90 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 90 G C -0.050 174.338 174.900 -0.852 0.000 0.992 90 G CA -0.371 44.032 45.100 -1.161 0.000 0.632 90 G HN 0.542 nan 8.290 nan 0.000 0.511 91 E N -0.579 119.148 120.200 -0.789 0.000 2.214 91 E HA 0.716 5.066 4.350 -0.000 0.000 0.274 91 E C -0.916 175.140 176.600 -0.908 0.000 0.977 91 E CA -0.586 55.468 56.400 -0.576 0.000 0.827 91 E CB 1.144 30.652 29.700 -0.320 0.000 1.130 91 E HN 0.182 nan 8.360 nan 0.000 0.394 92 F N -0.117 119.759 119.950 -0.124 0.000 2.601 92 F HA 0.308 4.835 4.527 0.000 0.000 0.309 92 F C 0.196 175.952 175.800 -0.072 0.000 1.089 92 F CA -0.854 57.108 58.000 -0.063 0.000 0.940 92 F CB 2.067 41.041 39.000 -0.044 0.000 1.273 92 F HN 0.281 nan 8.300 nan 0.000 0.450 93 T N -0.225 114.439 114.554 0.184 0.000 2.950 93 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 93 T C -1.030 173.779 174.700 0.182 0.000 1.035 93 T CA -0.831 61.365 62.100 0.160 0.000 1.028 93 T CB 1.879 70.822 68.868 0.125 0.000 1.109 93 T HN 0.495 nan 8.240 nan 0.000 0.514 94 L N 2.193 123.510 121.223 0.158 0.000 2.319 94 L HA 0.601 4.941 4.340 -0.000 0.000 0.280 94 L C 0.713 177.660 176.870 0.128 0.000 1.099 94 L CA 0.183 55.066 54.840 0.071 0.000 0.828 94 L CB 0.137 42.061 42.059 -0.224 0.000 1.150 94 L HN 0.997 nan 8.230 nan 0.000 0.442 95 G N 2.990 111.893 108.800 0.171 0.000 2.467 95 G HA2 0.170 4.130 3.960 -0.000 0.000 0.257 95 G HA3 0.170 4.130 3.960 -0.000 0.000 0.257 95 G C 0.258 175.268 174.900 0.184 0.000 1.227 95 G CA -0.252 44.944 45.100 0.161 0.000 0.835 95 G HN 0.931 nan 8.290 nan 0.000 0.556 96 N N 0.003 118.790 118.700 0.145 0.000 2.725 96 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 96 N C 1.109 176.758 175.510 0.231 0.000 1.031 96 N CA 0.741 53.869 53.050 0.130 0.000 0.720 96 N CB -1.053 37.472 38.487 0.063 0.000 0.930 96 N HN 0.588 nan 8.380 nan 0.000 0.543 97 I N -0.205 120.507 120.570 0.236 0.000 2.361 97 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 97 I C 2.230 178.518 176.117 0.285 0.000 1.133 97 I CA 2.098 63.582 61.300 0.308 0.000 1.413 97 I CB -0.163 37.945 38.000 0.181 0.000 1.073 97 I HN 0.498 nan 8.210 nan 0.000 0.424 98 K N 0.433 120.926 120.400 0.155 0.000 2.152 98 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 98 K C 1.953 178.585 176.600 0.054 0.000 1.048 98 K CA 1.768 58.113 56.287 0.097 0.000 0.933 98 K CB -1.545 30.990 32.500 0.058 0.000 0.721 98 K HN 0.707 nan 8.250 nan 0.000 0.447 99 S N -0.929 114.758 115.700 -0.021 0.000 2.607 99 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 99 S C 0.205 174.625 174.600 -0.301 0.000 0.969 99 S CA -0.220 57.866 58.200 -0.189 0.000 0.927 99 S CB -0.592 62.415 63.200 -0.322 0.000 0.772 99 S HN 0.520 nan 8.310 nan 0.000 0.533 100 Y N 2.548 122.872 120.300 0.039 0.000 2.385 100 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 100 Y C -2.609 173.338 175.900 0.078 0.000 0.965 100 Y CA -2.855 55.287 58.100 0.069 0.000 1.180 100 Y CB 0.538 39.047 38.460 0.083 0.000 1.139 100 Y HN 0.096 nan 8.280 nan 0.000 0.502 101 P HA 0.114 nan 4.420 nan 0.000 0.267 101 P C 0.909 178.297 177.300 0.147 0.000 1.209 101 P CA 0.978 64.157 63.100 0.132 0.000 0.763 101 P CB 0.798 32.556 31.700 0.097 0.000 0.816 102 G N 2.101 110.976 108.800 0.125 0.000 2.205 102 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.261 102 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.261 102 G C -0.141 174.843 174.900 0.141 0.000 0.980 102 G CA -0.197 44.975 45.100 0.120 0.000 0.632 102 G HN 0.569 nan 8.290 nan 0.000 0.533 103 L N 2.709 124.035 121.223 0.172 0.000 2.283 103 L HA 0.651 4.991 4.340 -0.000 0.000 0.287 103 L C 1.688 178.654 176.870 0.160 0.000 1.073 103 L CA 1.121 56.071 54.840 0.184 0.000 0.822 103 L CB 1.083 43.267 42.059 0.209 0.000 1.186 103 L HN 0.343 nan 8.230 nan 0.000 0.436 104 T N -0.491 114.148 114.554 0.141 0.000 3.014 104 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 104 T C 0.662 175.434 174.700 0.119 0.000 1.060 104 T CA 0.340 62.509 62.100 0.116 0.000 1.040 104 T CB 0.057 68.978 68.868 0.090 0.000 0.971 104 T HN 0.484 nan 8.240 nan 0.000 0.497 105 S N -0.435 115.351 115.700 0.145 0.000 2.537 105 S HA 0.645 5.114 4.470 -0.000 0.000 0.271 105 S C -2.465 172.265 174.600 0.217 0.000 1.148 105 S CA -0.762 57.525 58.200 0.145 0.000 0.868 105 S CB 1.836 65.093 63.200 0.096 0.000 1.115 105 S HN 0.382 nan 8.310 nan 0.000 0.461 106 Y N 2.623 122.955 120.300 0.053 0.000 2.390 106 Y HA 0.655 5.205 4.550 -0.000 0.000 0.324 106 Y C -1.985 173.930 175.900 0.024 0.000 1.151 106 Y CA -0.720 57.406 58.100 0.044 0.000 1.053 106 Y CB 1.403 39.876 38.460 0.022 0.000 1.277 106 Y HN 0.758 nan 8.280 nan 0.000 0.432 107 L N 6.366 127.465 121.223 -0.206 0.000 2.431 107 L HA 0.869 5.209 4.340 -0.000 0.000 0.266 107 L C -1.904 174.856 176.870 -0.184 0.000 0.978 107 L CA -0.793 53.998 54.840 -0.082 0.000 0.822 107 L CB 2.112 44.165 42.059 -0.011 0.000 1.310 107 L HN 0.370 nan 8.230 nan 0.000 0.409 108 V N 4.897 124.734 119.914 -0.128 0.000 2.555 108 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 108 V C -0.421 175.599 176.094 -0.124 0.000 1.038 108 V CA -0.664 61.486 62.300 -0.252 0.000 0.887 108 V CB 1.808 33.438 31.823 -0.321 0.000 0.991 108 V HN 0.790 nan 8.190 nan 0.000 0.434 109 R N 3.148 123.562 120.500 -0.144 0.000 2.502 109 R HA 0.584 4.924 4.340 -0.000 0.000 0.298 109 R C -1.595 174.599 176.300 -0.178 0.000 1.018 109 R CA -0.491 55.533 56.100 -0.126 0.000 0.899 109 R CB 1.963 32.232 30.300 -0.052 0.000 1.181 109 R HN 0.560 nan 8.270 nan 0.000 0.444 110 V N 5.889 125.632 119.914 -0.284 0.000 2.446 110 V HA 0.000 4.120 4.120 -0.000 0.000 0.276 110 V C 1.296 177.267 176.094 -0.204 0.000 1.030 110 V CA 0.077 62.190 62.300 -0.312 0.000 1.033 110 V CB 1.187 32.674 31.823 -0.560 0.000 0.993 110 V HN 0.700 nan 8.190 nan 0.000 0.477 111 V N 3.732 123.559 119.914 -0.145 0.000 2.379 111 V HA 0.052 4.172 4.120 -0.000 0.000 0.243 111 V C 0.960 176.963 176.094 -0.151 0.000 1.035 111 V CA 1.477 63.684 62.300 -0.156 0.000 1.035 111 V CB 0.428 32.120 31.823 -0.219 0.000 0.673 111 V HN 0.806 nan 8.190 nan 0.000 0.457 112 S N -1.679 113.945 115.700 -0.126 0.000 2.535 112 S HA 0.595 5.065 4.470 -0.000 0.000 0.272 112 S C -0.895 173.671 174.600 -0.056 0.000 1.149 112 S CA -0.119 58.035 58.200 -0.077 0.000 0.888 112 S CB 1.983 65.134 63.200 -0.081 0.000 1.110 112 S HN 0.390 nan 8.310 nan 0.000 0.463 113 T N 2.091 116.586 114.554 -0.098 0.000 3.047 113 T HA 0.380 4.730 4.350 -0.000 0.000 0.340 113 T C -0.633 173.849 174.700 -0.364 0.000 1.421 113 T CA -0.533 61.425 62.100 -0.235 0.000 1.090 113 T CB 0.800 69.512 68.868 -0.260 0.000 1.292 113 T HN 0.699 nan 8.240 nan 0.000 0.480 114 N N 2.476 120.929 118.700 -0.411 0.000 2.230 114 N HA 0.123 4.863 4.740 -0.000 0.000 0.202 114 N C 0.641 176.190 175.510 0.064 0.000 1.119 114 N CA 0.063 53.009 53.050 -0.173 0.000 0.851 114 N CB -0.592 37.793 38.487 -0.170 0.000 0.990 114 N HN 0.803 nan 8.380 nan 0.000 0.497 115 Y N -1.300 119.093 120.300 0.154 0.000 3.299 115 Y HA -0.348 4.202 4.550 -0.000 0.000 0.448 115 Y C 1.274 177.243 175.900 0.114 0.000 1.224 115 Y CA 1.523 59.772 58.100 0.249 0.000 2.431 115 Y CB -1.835 36.709 38.460 0.140 0.000 0.866 115 Y HN 0.221 nan 8.280 nan 0.000 0.499 116 N N -0.271 118.527 118.700 0.162 0.000 2.409 116 N HA 0.062 4.802 4.740 -0.000 0.000 0.174 116 N C 1.325 176.852 175.510 0.029 0.000 1.037 116 N CA 1.473 54.550 53.050 0.044 0.000 0.898 116 N CB 0.160 38.679 38.487 0.053 0.000 1.010 116 N HN 0.726 nan 8.380 nan 0.000 0.445 117 Q N -1.281 118.571 119.800 0.088 0.000 2.534 117 Q HA 0.140 4.480 4.340 -0.000 0.000 0.207 117 Q C -0.371 175.861 176.000 0.385 0.000 0.735 117 Q CA 0.057 55.972 55.803 0.186 0.000 0.904 117 Q CB 0.710 29.593 28.738 0.243 0.000 1.294 117 Q HN 0.469 nan 8.270 nan 0.000 0.553 118 H N -1.099 118.175 119.070 0.340 0.000 2.894 118 H HA 0.887 5.443 4.556 -0.000 0.000 0.368 118 H C -1.376 173.973 175.328 0.036 0.000 1.181 118 H CA -1.186 55.003 56.048 0.235 0.000 1.146 118 H CB 2.014 31.848 29.762 0.119 0.000 1.839 118 H HN 0.174 nan 8.280 nan 0.000 0.557 119 A N 1.777 124.576 122.820 -0.035 0.000 2.577 119 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 119 A C -1.329 176.190 177.584 -0.109 0.000 1.060 119 A CA -0.854 51.079 52.037 -0.173 0.000 0.697 119 A CB 1.390 20.066 19.000 -0.539 0.000 1.281 119 A HN 0.652 nan 8.150 nan 0.000 0.402 120 M N 2.223 121.779 119.600 -0.072 0.000 2.227 120 M HA 0.545 5.025 4.480 -0.000 0.000 0.335 120 M C -1.232 175.019 176.300 -0.082 0.000 1.053 120 M CA -0.697 54.563 55.300 -0.066 0.000 0.973 120 M CB 1.884 34.479 32.600 -0.008 0.000 1.623 120 M HN 0.445 nan 8.290 nan 0.000 0.434 121 V N 3.888 123.751 119.914 -0.087 0.000 2.588 121 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 121 V C -1.056 175.033 176.094 -0.008 0.000 1.042 121 V CA -0.779 61.445 62.300 -0.128 0.000 0.877 121 V CB 2.043 33.737 31.823 -0.214 0.000 0.996 121 V HN 0.707 nan 8.190 nan 0.000 0.425 122 F N 5.304 125.131 119.950 -0.204 0.000 2.394 122 F HA 0.772 5.299 4.527 -0.000 0.000 0.340 122 F C -0.951 174.650 175.800 -0.332 0.000 1.105 122 F CA -0.461 57.510 58.000 -0.048 0.000 1.124 122 F CB 0.821 39.838 39.000 0.029 0.000 1.145 122 F HN 0.363 nan 8.300 nan 0.000 0.505 123 F N 4.850 124.434 119.950 -0.610 0.000 2.540 123 F HA 0.504 5.031 4.527 -0.000 0.000 0.317 123 F C -0.530 174.805 175.800 -0.775 0.000 1.104 123 F CA -0.947 56.744 58.000 -0.515 0.000 0.913 123 F CB 2.113 40.964 39.000 -0.249 0.000 1.170 123 F HN 0.323 nan 8.300 nan 0.000 0.450 124 K N 3.640 123.792 120.400 -0.413 0.000 2.535 124 K HA 0.472 4.792 4.320 -0.000 0.000 0.250 124 K C -1.651 174.775 176.600 -0.290 0.000 0.948 124 K CA -0.795 55.344 56.287 -0.246 0.000 0.796 124 K CB 1.819 34.307 32.500 -0.019 0.000 1.216 124 K HN 0.776 nan 8.250 nan 0.000 0.432 125 K N 1.404 121.734 120.400 -0.117 0.000 2.469 125 K HA 0.459 4.779 4.320 -0.000 0.000 0.254 125 K C -1.416 175.268 176.600 0.139 0.000 0.939 125 K CA -0.950 55.334 56.287 -0.004 0.000 0.812 125 K CB 2.157 34.720 32.500 0.106 0.000 1.301 125 K HN 0.169 nan 8.250 nan 0.000 0.433 126 V N 2.019 122.018 119.914 0.142 0.000 2.311 126 V HA 0.313 4.432 4.120 -0.000 0.000 0.275 126 V C -0.701 175.497 176.094 0.173 0.000 1.022 126 V CA -0.523 61.853 62.300 0.127 0.000 0.830 126 V CB 0.955 32.825 31.823 0.078 0.000 1.012 126 V HN 0.844 nan 8.190 nan 0.000 0.452 127 S N 4.065 119.900 115.700 0.225 0.000 2.519 127 S HA 0.460 4.930 4.470 -0.000 0.000 0.309 127 S C 0.050 174.763 174.600 0.189 0.000 1.100 127 S CA -0.437 57.904 58.200 0.235 0.000 1.059 127 S CB 0.968 64.349 63.200 0.301 0.000 1.008 127 S HN 0.833 nan 8.310 nan 0.000 0.478 128 Q N 3.294 123.175 119.800 0.136 0.000 2.434 128 Q HA -0.271 4.069 4.340 -0.000 0.000 0.299 128 Q C 0.117 176.155 176.000 0.064 0.000 1.286 128 Q CA 0.902 56.763 55.803 0.096 0.000 0.872 128 Q CB -2.037 26.761 28.738 0.101 0.000 1.193 128 Q HN 1.003 nan 8.270 nan 0.000 0.466 129 N N -1.807 116.926 118.700 0.055 0.000 2.778 129 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 129 N C -0.861 174.636 175.510 -0.023 0.000 1.069 129 N CA 1.370 54.433 53.050 0.022 0.000 0.831 129 N CB -0.392 38.105 38.487 0.017 0.000 1.142 129 N HN 0.401 nan 8.380 nan 0.000 0.573 130 R N 1.236 121.705 120.500 -0.051 0.000 2.294 130 R HA 0.278 4.618 4.340 -0.000 0.000 0.319 130 R C -0.295 175.819 176.300 -0.309 0.000 0.984 130 R CA -0.524 55.442 56.100 -0.223 0.000 0.861 130 R CB 1.326 31.420 30.300 -0.343 0.000 1.104 130 R HN 0.214 nan 8.270 nan 0.000 0.451 131 E N 3.667 123.705 120.200 -0.271 0.000 1.996 131 E HA 0.096 4.446 4.350 -0.000 0.000 0.280 131 E C -1.132 175.362 176.600 -0.176 0.000 1.092 131 E CA -0.316 56.000 56.400 -0.140 0.000 0.862 131 E CB 0.414 30.088 29.700 -0.043 0.000 1.066 131 E HN 0.405 nan 8.360 nan 0.000 0.396 132 Y N 4.222 124.559 120.300 0.061 0.000 2.334 132 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 132 Y C -0.068 175.874 175.900 0.069 0.000 1.130 132 Y CA -0.885 57.234 58.100 0.032 0.000 1.163 132 Y CB 0.839 39.283 38.460 -0.026 0.000 1.207 132 Y HN 0.405 nan 8.280 nan 0.000 0.471 133 F N 0.359 120.326 119.950 0.029 0.000 2.603 133 F HA 1.003 5.530 4.527 -0.000 0.000 0.317 133 F C -1.139 174.581 175.800 -0.133 0.000 1.066 133 F CA -1.657 56.247 58.000 -0.160 0.000 0.941 133 F CB 1.408 40.299 39.000 -0.182 0.000 1.291 133 F HN 0.509 nan 8.300 nan 0.000 0.472 134 A N 2.032 124.740 122.820 -0.186 0.000 2.594 134 A HA 0.817 5.137 4.320 -0.000 0.000 0.295 134 A C -2.000 175.645 177.584 0.102 0.000 1.071 134 A CA -0.718 51.252 52.037 -0.111 0.000 0.685 134 A CB 1.375 20.316 19.000 -0.097 0.000 1.285 134 A HN 0.730 nan 8.150 nan 0.000 0.405 135 I N 1.040 121.738 120.570 0.213 0.000 2.498 135 I HA 0.581 4.751 4.170 -0.000 0.000 0.290 135 I C 0.337 176.684 176.117 0.384 0.000 1.032 135 I CA -0.263 61.281 61.300 0.407 0.000 1.073 135 I CB 2.400 40.714 38.000 0.523 0.000 1.251 135 I HN 0.687 nan 8.210 nan 0.000 0.426 136 T N 3.985 118.677 114.554 0.231 0.000 2.823 136 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 136 T C -0.540 173.934 174.700 -0.375 0.000 0.998 136 T CA -0.746 61.276 62.100 -0.130 0.000 0.994 136 T CB 1.399 70.059 68.868 -0.346 0.000 0.960 136 T HN 0.526 nan 8.240 nan 0.000 0.448 137 L N 4.071 124.887 121.223 -0.679 0.000 2.255 137 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 137 L C -1.139 175.590 176.870 -0.236 0.000 1.046 137 L CA -0.883 53.594 54.840 -0.605 0.000 0.816 137 L CB 0.207 41.679 42.059 -0.977 0.000 1.197 137 L HN 0.728 nan 8.230 nan 0.000 0.427 138 Y N 2.704 122.919 120.300 -0.142 0.000 2.334 138 Y HA 0.620 5.170 4.550 -0.000 0.000 0.328 138 Y C 0.767 176.769 175.900 0.169 0.000 1.130 138 Y CA -1.206 56.856 58.100 -0.063 0.000 1.163 138 Y CB 2.047 40.225 38.460 -0.471 0.000 1.207 138 Y HN 0.527 nan 8.280 nan 0.000 0.471 139 G N 2.487 111.625 108.800 0.564 0.000 2.591 139 G HA2 0.380 4.340 3.960 -0.000 0.000 0.306 139 G HA3 0.380 4.340 3.960 -0.000 0.000 0.306 139 G C 0.179 175.388 174.900 0.514 0.000 1.334 139 G CA -0.753 44.659 45.100 0.520 0.000 0.981 139 G HN 0.442 nan 8.290 nan 0.000 0.491 140 R N -0.140 120.529 120.500 0.282 0.000 2.148 140 R HA 0.026 4.365 4.340 -0.000 0.000 0.223 140 R C 1.607 178.038 176.300 0.218 0.000 1.088 140 R CA 1.180 57.271 56.100 -0.015 0.000 0.985 140 R CB -0.424 29.765 30.300 -0.184 0.000 0.880 140 R HN 0.705 nan 8.270 nan 0.000 0.451 141 T N -2.745 111.943 114.554 0.223 0.000 2.919 141 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 141 T C 0.785 175.459 174.700 -0.043 0.000 1.020 141 T CA -0.830 61.328 62.100 0.098 0.000 0.994 141 T CB 1.937 70.816 68.868 0.018 0.000 1.180 141 T HN -0.132 nan 8.240 nan 0.000 0.566 142 K N -0.204 119.976 120.400 -0.367 0.000 2.525 142 K HA 0.175 4.495 4.320 -0.000 0.000 0.192 142 K C 0.407 176.944 176.600 -0.105 0.000 1.029 142 K CA 0.607 56.671 56.287 -0.372 0.000 1.029 142 K CB 0.103 32.335 32.500 -0.445 0.000 0.814 142 K HN 0.574 nan 8.250 nan 0.000 0.503 143 E N 0.140 120.316 120.200 -0.040 0.000 2.343 143 E HA 0.523 4.873 4.350 -0.000 0.000 0.270 143 E C -1.371 175.256 176.600 0.045 0.000 0.895 143 E CA -0.548 55.853 56.400 0.001 0.000 0.767 143 E CB 1.790 31.479 29.700 -0.020 0.000 1.248 143 E HN -0.083 nan 8.360 nan 0.000 0.440 144 L N 0.628 121.879 121.223 0.047 0.000 2.403 144 L HA 0.496 4.836 4.340 -0.000 0.000 0.253 144 L C -0.181 176.705 176.870 0.028 0.000 1.045 144 L CA -1.148 53.729 54.840 0.061 0.000 0.845 144 L CB 2.247 44.361 42.059 0.091 0.000 1.447 144 L HN 0.680 nan 8.230 nan 0.000 0.411 145 T N -2.563 112.005 114.554 0.024 0.000 2.903 145 T HA 0.060 4.410 4.350 -0.000 0.000 0.314 145 T C 1.052 175.749 174.700 -0.005 0.000 1.078 145 T CA -0.277 61.826 62.100 0.005 0.000 1.114 145 T CB 1.082 69.952 68.868 0.002 0.000 0.987 145 T HN 0.558 nan 8.240 nan 0.000 0.548 146 S N 0.483 116.173 115.700 -0.016 0.000 2.370 146 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 146 S C 1.904 176.505 174.600 0.003 0.000 1.033 146 S CA 1.504 59.690 58.200 -0.023 0.000 1.011 146 S CB -0.540 62.645 63.200 -0.026 0.000 0.852 146 S HN 0.942 nan 8.310 nan 0.000 0.457 147 E N 0.473 120.674 120.200 0.002 0.000 2.085 147 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 147 E C 1.716 178.324 176.600 0.013 0.000 0.994 147 E CA 1.047 57.451 56.400 0.007 0.000 0.801 147 E CB -0.067 29.630 29.700 -0.005 0.000 0.743 147 E HN 0.239 nan 8.360 nan 0.000 0.453 148 L N 1.254 122.471 121.223 -0.010 0.000 2.072 148 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 148 L C 1.347 178.283 176.870 0.111 0.000 1.079 148 L CA 1.486 56.314 54.840 -0.020 0.000 0.752 148 L CB -0.704 41.293 42.059 -0.104 0.000 0.906 148 L HN -0.003 nan 8.230 nan 0.000 0.436 149 K N 0.339 120.817 120.400 0.129 0.000 0.000 149 K HA 0.378 4.698 4.320 -0.000 0.000 0.000 149 K C 0.225 177.020 176.600 0.325 0.000 0.000 149 K CA 0.552 57.002 56.287 0.271 0.000 0.000 149 K CB 0.152 32.691 32.500 0.064 0.000 0.000 149 K HN 0.325 nan 8.250 nan 0.000 0.000 150 E N 0.055 nan 120.200 nan 0.000 0.000 150 E HA 0.008 4.358 4.350 -0.000 0.000 0.000 150 E C -0.170 176.526 176.600 0.160 0.000 0.000 150 E CA -0.670 55.819 56.400 0.148 0.000 0.000 150 E CB 0.051 29.800 29.700 0.080 0.000 0.000 150 E HN 0.227 nan 8.360 nan 0.000 0.000 151 N N -0.147 118.645 118.700 0.152 0.000 2.166 151 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 151 N C 1.548 177.204 175.510 0.243 0.000 1.019 151 N CA 1.424 54.563 53.050 0.148 0.000 0.856 151 N CB -0.194 38.345 38.487 0.087 0.000 0.993 151 N HN 0.501 nan 8.380 nan 0.000 0.426 152 F N 1.177 121.221 119.950 0.157 0.000 2.206 152 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 152 F C 2.038 177.972 175.800 0.223 0.000 1.090 152 F CA 0.647 58.771 58.000 0.208 0.000 1.323 152 F CB -0.010 39.101 39.000 0.184 0.000 1.028 152 F HN -0.112 nan 8.300 nan 0.000 0.492 153 I N 0.443 121.060 120.570 0.078 0.000 2.163 153 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 153 I C 2.632 178.726 176.117 -0.039 0.000 1.081 153 I CA 1.491 62.768 61.300 -0.037 0.000 1.353 153 I CB -0.538 37.555 38.000 0.154 0.000 1.054 153 I HN 0.075 nan 8.210 nan 0.000 0.407 154 R N 0.585 121.117 120.500 0.054 0.000 2.096 154 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 154 R C 2.375 178.720 176.300 0.074 0.000 1.127 154 R CA 1.657 57.792 56.100 0.058 0.000 0.968 154 R CB -0.348 30.002 30.300 0.083 0.000 0.861 154 R HN 0.258 nan 8.270 nan 0.000 0.440 155 F N 0.889 120.809 119.950 -0.049 0.000 2.128 155 F HA -0.057 4.470 4.527 -0.000 0.000 0.295 155 F C 2.113 177.868 175.800 -0.074 0.000 1.100 155 F CA 1.670 59.645 58.000 -0.043 0.000 1.260 155 F CB -0.502 38.499 39.000 0.002 0.000 1.009 155 F HN -0.050 nan 8.300 nan 0.000 0.476 156 S N 0.614 116.133 115.700 -0.302 0.000 2.359 156 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 156 S C 1.953 176.408 174.600 -0.242 0.000 1.035 156 S CA 1.623 59.598 58.200 -0.375 0.000 1.018 156 S CB -0.395 62.520 63.200 -0.475 0.000 0.876 156 S HN 0.379 nan 8.310 nan 0.000 0.448 157 K N 1.347 121.647 120.400 -0.166 0.000 2.103 157 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 157 K C 2.528 179.062 176.600 -0.110 0.000 1.048 157 K CA 1.543 57.770 56.287 -0.099 0.000 0.930 157 K CB -0.328 32.141 32.500 -0.052 0.000 0.716 157 K HN 0.494 nan 8.250 nan 0.000 0.444 158 S N 0.906 116.521 115.700 -0.142 0.000 2.474 158 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 158 S C 1.630 176.110 174.600 -0.200 0.000 0.997 158 S CA 0.729 58.846 58.200 -0.138 0.000 0.949 158 S CB -0.268 62.878 63.200 -0.090 0.000 0.766 158 S HN 0.229 nan 8.310 nan 0.000 0.517 159 L N 0.769 121.828 121.223 -0.275 0.000 2.611 159 L HA 0.362 4.702 4.340 -0.000 0.000 0.229 159 L C 1.684 178.484 176.870 -0.117 0.000 1.137 159 L CA 0.309 54.999 54.840 -0.249 0.000 0.901 159 L CB -0.598 41.291 42.059 -0.284 0.000 1.098 159 L HN 0.600 nan 8.230 nan 0.000 0.456 160 G N 0.590 109.342 108.800 -0.080 0.000 2.141 160 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 160 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 160 G C 0.011 174.906 174.900 -0.009 0.000 0.984 160 G CA -0.430 44.648 45.100 -0.038 0.000 0.660 160 G HN 0.208 nan 8.290 nan 0.000 0.525 161 L N 2.216 123.434 121.223 -0.009 0.000 2.292 161 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 161 L C -1.353 175.499 176.870 -0.030 0.000 1.065 161 L CA -2.110 52.707 54.840 -0.038 0.000 0.806 161 L CB 1.364 43.399 42.059 -0.040 0.000 1.175 161 L HN 0.004 nan 8.230 nan 0.000 0.431 162 P HA 0.140 nan 4.420 nan 0.000 0.278 162 P C 0.141 177.478 177.300 0.062 0.000 1.266 162 P CA -0.495 62.625 63.100 0.035 0.000 0.807 162 P CB 1.153 32.889 31.700 0.059 0.000 1.094 163 E N 0.964 121.195 120.200 0.051 0.000 2.130 163 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 163 E C 1.421 178.055 176.600 0.057 0.000 0.998 163 E CA 1.359 57.792 56.400 0.054 0.000 0.806 163 E CB -0.447 29.286 29.700 0.056 0.000 0.738 163 E HN 0.551 nan 8.360 nan 0.000 0.459 164 N N -0.076 118.659 118.700 0.058 0.000 2.515 164 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 164 N C 0.970 176.423 175.510 -0.096 0.000 1.109 164 N CA 0.677 53.725 53.050 -0.004 0.000 0.903 164 N CB -0.380 38.096 38.487 -0.020 0.000 0.969 164 N HN 0.315 nan 8.380 nan 0.000 0.450 165 H N -0.040 119.007 119.070 -0.038 0.000 2.520 165 H HA 0.356 4.912 4.556 -0.000 0.000 0.284 165 H C -0.107 175.167 175.328 -0.089 0.000 1.037 165 H CA -0.138 55.869 56.048 -0.069 0.000 1.168 165 H CB 0.916 30.625 29.762 -0.089 0.000 1.497 165 H HN 0.183 nan 8.280 nan 0.000 0.547 166 I N 2.133 122.704 120.570 0.001 0.000 2.382 166 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 166 I C -0.062 176.010 176.117 -0.074 0.000 1.002 166 I CA -0.969 60.291 61.300 -0.067 0.000 1.135 166 I CB 1.977 39.918 38.000 -0.099 0.000 1.288 166 I HN -0.204 nan 8.210 nan 0.000 0.448 167 V N 2.536 122.367 119.914 -0.137 0.000 2.960 167 V HA 0.627 4.747 4.120 -0.000 0.000 0.315 167 V C -1.190 174.715 176.094 -0.315 0.000 1.087 167 V CA -0.721 61.518 62.300 -0.102 0.000 0.982 167 V CB 2.206 34.019 31.823 -0.018 0.000 1.039 167 V HN 0.479 nan 8.190 nan 0.000 0.437 168 F N 2.359 122.370 119.950 0.102 0.000 2.443 168 F HA 0.605 5.132 4.527 -0.000 0.000 0.369 168 F C -2.254 173.580 175.800 0.056 0.000 1.090 168 F CA -2.088 55.959 58.000 0.078 0.000 1.129 168 F CB 1.315 40.360 39.000 0.075 0.000 1.367 168 F HN 0.354 nan 8.300 nan 0.000 0.465 169 P HA -0.103 nan 4.420 nan 0.000 0.261 169 P C -0.202 177.173 177.300 0.126 0.000 1.173 169 P CA 0.132 63.310 63.100 0.130 0.000 0.760 169 P CB 0.759 32.529 31.700 0.117 0.000 0.783 170 V N 6.548 126.526 119.914 0.107 0.000 2.521 170 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 170 V C -2.082 174.051 176.094 0.064 0.000 1.034 170 V CA -2.049 60.299 62.300 0.080 0.000 1.045 170 V CB 0.240 32.104 31.823 0.068 0.000 0.974 170 V HN 0.478 nan 8.190 nan 0.000 0.480 171 P HA 0.207 nan 4.420 nan 0.000 0.264 171 P C -0.399 176.902 177.300 0.003 0.000 1.183 171 P CA 0.480 63.578 63.100 -0.005 0.000 0.763 171 P CB 0.257 31.929 31.700 -0.047 0.000 0.807 172 I N -1.035 119.536 120.570 0.001 0.000 3.239 172 I HA 0.535 4.705 4.170 -0.000 0.000 0.314 172 I C -0.225 175.863 176.117 -0.047 0.000 1.126 172 I CA -0.824 60.469 61.300 -0.011 0.000 0.973 172 I CB 2.410 40.425 38.000 0.026 0.000 1.252 172 I HN -0.039 nan 8.210 nan 0.000 0.463 173 D N 0.088 120.438 120.400 -0.084 0.000 2.423 173 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 173 D C 0.167 176.394 176.300 -0.121 0.000 1.060 173 D CA 0.472 54.421 54.000 -0.085 0.000 0.872 173 D CB 0.338 41.091 40.800 -0.079 0.000 1.012 173 D HN 0.583 nan 8.370 nan 0.000 0.503 174 Q N 0.495 120.148 119.800 -0.245 0.000 2.288 174 Q HA 0.286 4.626 4.340 -0.000 0.000 0.254 174 Q C 0.665 176.521 176.000 -0.240 0.000 0.932 174 Q CA -0.182 55.406 55.803 -0.359 0.000 0.902 174 Q CB 1.973 30.228 28.738 -0.805 0.000 1.203 174 Q HN 0.222 nan 8.270 nan 0.000 0.415 175 c N 0.918 119.447 118.600 -0.118 0.000 5.885 175 c HA -0.309 4.261 4.570 -0.000 0.000 0.328 175 c C 1.918 176.032 174.090 0.039 0.000 2.430 175 c CA 0.983 57.304 56.329 -0.013 0.000 2.194 175 c CB -2.203 40.305 42.510 -0.003 0.000 3.233 175 c HN 1.009 nan 8.230 nan 0.000 0.263 176 I N -0.192 120.415 120.570 0.062 0.000 3.251 176 I HA 0.107 4.277 4.170 -0.000 0.000 0.277 176 I C 1.208 177.429 176.117 0.172 0.000 1.268 176 I CA 1.856 63.237 61.300 0.135 0.000 1.449 176 I CB -0.492 37.646 38.000 0.229 0.000 1.083 176 I HN 0.308 nan 8.210 nan 0.000 0.464 177 D N 2.071 122.548 120.400 0.129 0.000 2.339 177 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 177 D C 1.320 177.660 176.300 0.066 0.000 1.050 177 D CA 0.351 54.425 54.000 0.123 0.000 0.856 177 D CB 0.375 41.223 40.800 0.079 0.000 0.922 177 D HN 0.475 nan 8.370 nan 0.000 0.518 178 G N 0.000 108.836 108.800 0.060 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.131 45.100 0.052 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925