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 1ftn_1_A DATA FIRST_RESID 4 DATA SEQUENCE IRKKLVIVGD GACGKTCLLI VNSKDQFPEV YVPTVFENYV ADIEVDGKQV DATA SEQUENCE ELALWDTAGQ EDYDRLRPLS YPDTDVILMC FSIDSPDSLE NIPEKWTPEV DATA SEQUENCE KHFCPNVPII LVGNKKDLRN DEHTRRELAK MKQEPVKPEE GRDMANRIGA DATA SEQUENCE FGYMECSAKT KDGVREVFEM ATRAALQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.129 176.117 0.019 0.000 1.063 4 I CA 0.000 61.310 61.300 0.017 0.000 1.566 4 I CB 0.000 38.008 38.000 0.013 0.000 1.214 5 R N 2.923 123.435 120.500 0.020 0.000 2.229 5 R HA 0.686 5.416 4.340 0.650 0.000 0.332 5 R C -0.951 175.367 176.300 0.030 0.000 0.989 5 R CA -0.556 55.560 56.100 0.026 0.000 0.842 5 R CB 1.129 31.444 30.300 0.025 0.000 1.119 5 R HN 0.021 nan 8.270 nan 0.000 0.456 6 K N 1.978 122.403 120.400 0.041 0.000 2.435 6 K HA 0.355 5.066 4.320 0.650 0.000 0.251 6 K C -1.028 175.612 176.600 0.066 0.000 0.954 6 K CA -0.868 55.443 56.287 0.039 0.000 0.820 6 K CB 2.409 34.928 32.500 0.032 0.000 1.292 6 K HN 0.316 nan 8.250 nan 0.000 0.436 7 K N 2.520 122.945 120.400 0.043 0.000 2.307 7 K HA 0.414 5.124 4.320 0.650 0.000 0.263 7 K C -1.020 175.595 176.600 0.024 0.000 0.973 7 K CA -0.572 55.739 56.287 0.038 0.000 0.846 7 K CB 1.044 33.477 32.500 -0.111 0.000 1.100 7 K HN 0.543 nan 8.250 nan 0.000 0.438 8 L N 4.888 126.180 121.223 0.115 0.000 2.317 8 L HA 0.540 5.270 4.340 0.650 0.000 0.281 8 L C -1.338 175.621 176.870 0.147 0.000 1.024 8 L CA -0.841 54.072 54.840 0.121 0.000 0.810 8 L CB 1.658 43.832 42.059 0.190 0.000 1.240 8 L HN 0.384 nan 8.230 nan 0.000 0.427 9 V N 6.235 126.206 119.914 0.095 0.000 2.495 9 V HA 0.445 4.956 4.120 0.650 0.000 0.298 9 V C -0.269 175.885 176.094 0.100 0.000 1.031 9 V CA -0.508 61.862 62.300 0.116 0.000 0.871 9 V CB 1.825 33.684 31.823 0.060 0.000 0.988 9 V HN 0.657 nan 8.190 nan 0.000 0.432 10 I N 6.373 126.994 120.570 0.085 0.000 2.404 10 I HA 0.791 5.351 4.170 0.650 0.000 0.293 10 I C -0.631 175.449 176.117 -0.061 0.000 0.992 10 I CA -0.509 60.803 61.300 0.019 0.000 1.149 10 I CB 1.594 39.613 38.000 0.031 0.000 1.315 10 I HN 0.584 nan 8.210 nan 0.000 0.446 11 V N 4.022 123.849 119.914 -0.145 0.000 3.040 11 V HA 1.120 5.630 4.120 0.650 0.000 0.312 11 V C -0.316 175.379 176.094 -0.665 0.000 1.115 11 V CA 0.102 62.192 62.300 -0.349 0.000 0.998 11 V CB 1.191 32.916 31.823 -0.162 0.000 1.042 11 V HN 1.142 nan 8.190 nan 0.000 0.433 12 G N 0.912 108.928 108.800 -1.307 0.000 2.368 12 G HA2 0.309 4.660 3.960 0.650 0.000 0.302 12 G HA3 0.309 4.660 3.960 0.650 0.000 0.302 12 G C -1.708 172.740 174.900 -0.753 0.000 1.329 12 G CA -0.570 43.649 45.100 -1.468 0.000 0.935 12 G HN 0.947 nan 8.290 nan 0.000 0.590 13 D N 0.130 120.491 120.400 -0.064 0.000 2.449 13 D HA 0.432 5.462 4.640 0.650 0.000 0.236 13 D C 1.362 177.722 176.300 0.099 0.000 1.149 13 D CA 1.326 55.492 54.000 0.277 0.000 0.878 13 D CB 0.579 41.559 40.800 0.299 0.000 1.198 13 D HN 0.851 nan 8.370 nan 0.000 0.446 14 G N 0.473 109.356 108.800 0.139 0.000 2.224 14 G HA2 0.298 4.648 3.960 0.650 0.000 0.239 14 G HA3 0.298 4.648 3.960 0.650 0.000 0.239 14 G C 0.857 175.780 174.900 0.039 0.000 1.240 14 G CA 0.251 45.389 45.100 0.064 0.000 0.896 14 G HN 0.974 nan 8.290 nan 0.000 0.496 15 A N 0.281 123.101 122.820 0.000 0.000 3.201 15 A HA -0.284 4.426 4.320 0.650 0.000 0.260 15 A C 1.974 179.563 177.584 0.009 0.000 1.222 15 A CA 1.852 53.891 52.037 0.003 0.000 1.124 15 A CB -2.234 16.782 19.000 0.026 0.000 1.155 15 A HN 2.440 nan 8.150 nan 0.000 0.924 16 C N -1.216 118.084 119.300 -0.000 0.000 2.539 16 C HA 0.518 5.368 4.460 0.650 0.000 0.271 16 C C 2.095 177.059 174.990 -0.044 0.000 1.412 16 C CA 0.868 59.880 59.018 -0.009 0.000 1.729 16 C CB -1.232 26.508 27.740 0.000 0.000 1.739 16 C HN 2.632 nan 8.230 nan 0.000 0.570 17 G N 0.805 109.578 108.800 -0.045 0.000 2.134 17 G HA2 -0.219 4.131 3.960 0.650 0.000 0.209 17 G HA3 -0.219 4.131 3.960 0.650 0.000 0.209 17 G C 0.779 175.640 174.900 -0.065 0.000 0.993 17 G CA 0.364 45.440 45.100 -0.040 0.000 0.669 17 G HN 0.582 nan 8.290 nan 0.000 0.519 18 K N -0.309 120.040 120.400 -0.085 0.000 2.009 18 K HA -0.092 4.618 4.320 0.650 0.000 0.210 18 K C 2.533 179.088 176.600 -0.076 0.000 1.049 18 K CA 1.968 58.206 56.287 -0.081 0.000 0.929 18 K CB -0.385 32.053 32.500 -0.104 0.000 0.714 18 K HN 0.320 nan 8.250 nan 0.000 0.440 19 T N 0.936 115.423 114.554 -0.110 0.000 2.777 19 T HA -0.135 4.605 4.350 0.650 0.000 0.266 19 T C 2.165 176.721 174.700 -0.241 0.000 1.040 19 T CA 1.114 63.130 62.100 -0.141 0.000 1.141 19 T CB -0.377 68.401 68.868 -0.150 0.000 0.868 19 T HN 0.299 nan 8.240 nan 0.000 0.444 20 C N 0.967 120.127 119.300 -0.234 0.000 2.422 20 C HA 0.042 4.892 4.460 0.650 0.000 0.279 20 C C 2.593 177.472 174.990 -0.186 0.000 1.305 20 C CA 0.150 58.989 59.018 -0.298 0.000 1.757 20 C CB -1.303 26.286 27.740 -0.252 0.000 1.962 20 C HN 0.471 nan 8.230 nan 0.000 0.499 21 L N 0.663 121.835 121.223 -0.084 0.000 2.005 21 L HA -0.071 4.660 4.340 0.650 0.000 0.207 21 L C 2.324 179.166 176.870 -0.047 0.000 1.072 21 L CA 1.898 56.744 54.840 0.010 0.000 0.744 21 L CB -0.729 41.371 42.059 0.069 0.000 0.895 21 L HN 0.290 nan 8.230 nan 0.000 0.433 22 L N -0.993 120.165 121.223 -0.108 0.000 2.046 22 L HA -0.241 4.489 4.340 0.650 0.000 0.208 22 L C 2.563 179.002 176.870 -0.719 0.000 1.077 22 L CA 1.467 56.142 54.840 -0.275 0.000 0.747 22 L CB -0.627 41.379 42.059 -0.088 0.000 0.896 22 L HN 0.287 nan 8.230 nan 0.000 0.432 23 I N -0.660 119.375 120.570 -0.891 0.000 2.179 23 I HA -0.268 4.292 4.170 0.650 0.000 0.242 23 I C 2.516 178.275 176.117 -0.597 0.000 1.088 23 I CA 1.133 61.814 61.300 -1.032 0.000 1.357 23 I CB -0.314 37.215 38.000 -0.784 0.000 1.051 23 I HN 0.033 nan 8.210 nan 0.000 0.409 24 V N 1.071 120.759 119.914 -0.376 0.000 2.295 24 V HA -0.305 4.205 4.120 0.650 0.000 0.246 24 V C 2.220 178.171 176.094 -0.238 0.000 1.049 24 V CA 2.338 64.512 62.300 -0.211 0.000 1.024 24 V CB -0.924 30.870 31.823 -0.049 0.000 0.648 24 V HN 0.470 nan 8.190 nan 0.000 0.447 25 N N -0.058 118.445 118.700 -0.328 0.000 2.205 25 N HA -0.148 4.982 4.740 0.650 0.000 0.186 25 N C 1.844 177.124 175.510 -0.383 0.000 1.015 25 N CA 1.899 54.688 53.050 -0.435 0.000 0.862 25 N CB -0.078 37.765 38.487 -1.073 0.000 0.986 25 N HN 0.444 nan 8.380 nan 0.000 0.429 26 S N -0.733 114.681 115.700 -0.476 0.000 2.460 26 S HA 0.158 5.019 4.470 0.650 0.000 0.226 26 S C 1.225 175.622 174.600 -0.338 0.000 1.057 26 S CA 0.518 58.397 58.200 -0.535 0.000 0.948 26 S CB 0.291 62.879 63.200 -1.021 0.000 0.822 26 S HN 0.359 nan 8.310 nan 0.000 0.512 27 K N 0.556 120.765 120.400 -0.318 0.000 2.373 27 K HA 0.237 4.947 4.320 0.650 0.000 0.200 27 K C -0.352 176.177 176.600 -0.119 0.000 1.054 27 K CA 0.342 56.522 56.287 -0.178 0.000 1.065 27 K CB 0.487 32.885 32.500 -0.170 0.000 0.886 27 K HN 0.023 nan 8.250 nan 0.000 0.546 28 D N 2.048 122.370 120.400 -0.130 0.000 3.041 28 D HA -0.165 4.865 4.640 0.650 0.000 0.220 28 D C -1.187 175.084 176.300 -0.048 0.000 1.157 28 D CA 1.237 55.192 54.000 -0.075 0.000 0.876 28 D CB -0.820 39.954 40.800 -0.044 0.000 1.107 28 D HN 0.522 nan 8.370 nan 0.000 0.422 29 Q N -0.552 119.209 119.800 -0.066 0.000 2.295 29 Q HA 0.358 5.088 4.340 0.650 0.000 0.268 29 Q C -0.541 175.453 176.000 -0.010 0.000 1.010 29 Q CA -0.994 54.800 55.803 -0.014 0.000 0.856 29 Q CB 1.017 29.748 28.738 -0.012 0.000 1.349 29 Q HN 0.161 nan 8.270 nan 0.000 0.412 30 F N 4.711 124.604 119.950 -0.096 0.000 2.578 30 F HA 0.180 5.094 4.527 0.644 0.000 0.381 30 F C -1.792 173.956 175.800 -0.088 0.000 1.069 30 F CA -1.565 56.375 58.000 -0.101 0.000 1.231 30 F CB 0.757 39.710 39.000 -0.079 0.000 1.086 30 F HN 0.368 nan 8.300 nan 0.000 0.564 31 P HA 0.019 nan 4.420 nan 0.000 0.268 31 P C -0.284 176.840 177.300 -0.294 0.000 1.282 31 P CA 0.218 63.092 63.100 -0.377 0.000 0.880 31 P CB 0.632 32.070 31.700 -0.437 0.000 0.971 32 E N 1.778 121.969 120.200 -0.014 0.000 2.299 32 E HA -0.005 4.735 4.350 0.650 0.000 0.193 32 E C 1.196 177.829 176.600 0.055 0.000 0.998 32 E CA 0.722 57.191 56.400 0.115 0.000 0.851 32 E CB 0.206 29.980 29.700 0.124 0.000 0.795 32 E HN 0.277 nan 8.360 nan 0.000 0.492 33 V N -0.545 119.382 119.914 0.022 0.000 3.669 33 V HA 0.048 4.558 4.120 0.650 0.000 0.203 33 V C 0.176 176.307 176.094 0.061 0.000 1.149 33 V CA -0.226 62.101 62.300 0.046 0.000 1.346 33 V CB -0.241 31.618 31.823 0.061 0.000 1.510 33 V HN 0.090 nan 8.190 nan 0.000 0.506 34 Y N 2.086 122.356 120.300 -0.051 0.000 2.377 34 Y HA 0.541 5.484 4.550 0.654 0.000 0.330 34 Y C -0.622 175.224 175.900 -0.090 0.000 1.108 34 Y CA -0.677 57.390 58.100 -0.054 0.000 1.308 34 Y CB 0.938 39.374 38.460 -0.039 0.000 1.216 34 Y HN 0.032 nan 8.280 nan 0.000 0.518 35 V N 8.718 128.204 119.914 -0.713 0.000 2.482 35 V HA 0.333 4.843 4.120 0.650 0.000 0.295 35 V C -2.167 173.411 176.094 -0.861 0.000 1.026 35 V CA -1.812 60.060 62.300 -0.713 0.000 0.856 35 V CB 1.364 32.940 31.823 -0.411 0.000 1.001 35 V HN 0.785 nan 8.190 nan 0.000 0.424 36 P HA 0.119 nan 4.420 nan 0.000 0.269 36 P C 0.941 178.103 177.300 -0.229 0.000 1.209 36 P CA 0.079 62.940 63.100 -0.398 0.000 0.776 36 P CB 0.974 32.594 31.700 -0.134 0.000 0.876 37 T N 0.511 114.983 114.554 -0.136 0.000 2.665 37 T HA -0.087 4.653 4.350 0.650 0.000 0.268 37 T C 1.030 175.608 174.700 -0.204 0.000 1.035 37 T CA 1.686 63.689 62.100 -0.162 0.000 1.151 37 T CB -0.457 68.336 68.868 -0.125 0.000 0.862 37 T HN 0.566 nan 8.240 nan 0.000 0.438 38 V N -1.324 118.507 119.914 -0.138 0.000 2.735 38 V HA 0.724 5.235 4.120 0.650 0.000 0.310 38 V C -0.931 175.170 176.094 0.012 0.000 1.061 38 V CA -1.723 60.518 62.300 -0.098 0.000 0.913 38 V CB 1.621 33.369 31.823 -0.124 0.000 1.005 38 V HN 0.182 nan 8.190 nan 0.000 0.428 39 F N 3.494 123.368 119.950 -0.126 0.000 2.390 39 F HA 0.684 5.601 4.527 0.649 0.000 0.361 39 F C 0.210 175.956 175.800 -0.091 0.000 1.124 39 F CA -0.064 57.869 58.000 -0.111 0.000 1.149 39 F CB 0.584 39.501 39.000 -0.138 0.000 1.160 39 F HN 0.788 nan 8.300 nan 0.000 0.501 40 E N 3.039 122.998 120.200 -0.403 0.000 2.281 40 E HA 0.338 5.078 4.350 0.650 0.000 0.257 40 E C -0.884 175.418 176.600 -0.497 0.000 0.971 40 E CA -1.416 54.745 56.400 -0.398 0.000 0.839 40 E CB 0.608 30.146 29.700 -0.269 0.000 1.238 40 E HN 0.579 nan 8.360 nan 0.000 0.412 41 N N 0.757 119.200 118.700 -0.429 0.000 2.601 41 N HA -0.259 4.871 4.740 0.650 0.000 0.298 41 N C -1.880 173.458 175.510 -0.288 0.000 1.227 41 N CA 0.904 53.741 53.050 -0.356 0.000 0.732 41 N CB -0.895 37.424 38.487 -0.280 0.000 0.964 41 N HN 0.432 nan 8.380 nan 0.000 0.549 42 Y N 0.175 120.263 120.300 -0.353 0.000 2.441 42 Y HA 0.553 5.493 4.550 0.650 0.000 0.334 42 Y C -1.181 174.662 175.900 -0.095 0.000 1.061 42 Y CA -0.884 57.083 58.100 -0.222 0.000 1.032 42 Y CB 1.532 39.862 38.460 -0.216 0.000 1.266 42 Y HN 0.072 nan 8.280 nan 0.000 0.441 43 V N 5.208 124.798 119.914 -0.541 0.000 2.448 43 V HA 0.803 5.313 4.120 0.650 0.000 0.295 43 V C -0.297 175.621 176.094 -0.294 0.000 1.025 43 V CA -0.621 61.523 62.300 -0.259 0.000 0.859 43 V CB 1.332 33.033 31.823 -0.203 0.000 0.988 43 V HN 0.886 nan 8.190 nan 0.000 0.431 44 A N 3.503 126.333 122.820 0.016 0.000 2.290 44 A HA 0.621 5.331 4.320 0.650 0.000 0.310 44 A C -0.353 177.258 177.584 0.045 0.000 1.202 44 A CA -0.617 51.497 52.037 0.128 0.000 0.837 44 A CB 0.326 19.412 19.000 0.143 0.000 1.139 44 A HN 0.771 nan 8.150 nan 0.000 0.509 45 D N 2.502 122.925 120.400 0.037 0.000 2.295 45 D HA 0.375 5.405 4.640 0.650 0.000 0.248 45 D C -0.267 176.058 176.300 0.042 0.000 1.154 45 D CA 0.526 54.541 54.000 0.026 0.000 0.857 45 D CB 1.065 41.873 40.800 0.012 0.000 1.117 45 D HN 0.276 nan 8.370 nan 0.000 0.468 46 I N 1.762 122.360 120.570 0.046 0.000 2.545 46 I HA 0.213 4.773 4.170 0.650 0.000 0.292 46 I C 0.010 176.154 176.117 0.045 0.000 1.040 46 I CA -0.731 60.602 61.300 0.055 0.000 1.068 46 I CB 2.119 40.165 38.000 0.078 0.000 1.251 46 I HN 0.094 nan 8.210 nan 0.000 0.424 47 E N 3.952 124.177 120.200 0.042 0.000 2.158 47 E HA 0.643 5.383 4.350 0.650 0.000 0.271 47 E C -1.202 175.422 176.600 0.039 0.000 0.911 47 E CA -0.387 56.034 56.400 0.035 0.000 0.767 47 E CB 2.263 31.981 29.700 0.029 0.000 1.120 47 E HN 0.275 nan 8.360 nan 0.000 0.405 48 V N 3.771 123.707 119.914 0.037 0.000 2.653 48 V HA 0.145 4.655 4.120 0.650 0.000 0.298 48 V C -1.259 174.857 176.094 0.036 0.000 1.097 48 V CA -0.925 61.399 62.300 0.041 0.000 0.908 48 V CB 2.189 34.040 31.823 0.047 0.000 1.024 48 V HN 0.678 nan 8.190 nan 0.000 0.435 49 D N 4.740 125.161 120.400 0.035 0.000 2.434 49 D HA 0.495 5.525 4.640 0.650 0.000 0.252 49 D C 0.845 177.161 176.300 0.027 0.000 1.185 49 D CA 2.223 56.241 54.000 0.030 0.000 0.886 49 D CB 0.964 41.782 40.800 0.029 0.000 1.148 49 D HN 1.044 nan 8.370 nan 0.000 0.483 50 G N 2.061 110.874 108.800 0.023 0.000 2.603 50 G HA2 -0.267 4.083 3.960 0.650 0.000 0.245 50 G HA3 -0.267 4.083 3.960 0.650 0.000 0.245 50 G C 0.262 175.175 174.900 0.022 0.000 1.195 50 G CA -0.097 45.016 45.100 0.021 0.000 0.953 50 G HN 0.590 nan 8.290 nan 0.000 0.566 51 K N 1.022 121.435 120.400 0.023 0.000 2.332 51 K HA 0.587 5.297 4.320 0.650 0.000 0.246 51 K C 0.398 177.012 176.600 0.022 0.000 1.066 51 K CA 0.407 56.707 56.287 0.021 0.000 0.898 51 K CB -0.135 32.377 32.500 0.020 0.000 1.192 51 K HN 0.616 nan 8.250 nan 0.000 0.509 52 Q N 0.081 119.893 119.800 0.020 0.000 2.348 52 Q HA 0.432 5.162 4.340 0.650 0.000 0.265 52 Q C -1.256 174.757 176.000 0.022 0.000 0.998 52 Q CA -0.666 55.149 55.803 0.020 0.000 0.831 52 Q CB 1.885 30.632 28.738 0.015 0.000 1.251 52 Q HN 0.159 nan 8.270 nan 0.000 0.456 53 V N 2.118 122.049 119.914 0.028 0.000 2.483 53 V HA 0.292 4.802 4.120 0.650 0.000 0.295 53 V C -0.109 176.003 176.094 0.030 0.000 1.035 53 V CA -0.902 61.416 62.300 0.031 0.000 0.896 53 V CB 1.780 33.625 31.823 0.038 0.000 0.986 53 V HN 0.719 nan 8.190 nan 0.000 0.447 54 E N 3.549 123.763 120.200 0.024 0.000 2.089 54 E HA 0.373 5.113 4.350 0.650 0.000 0.284 54 E C -1.047 175.580 176.600 0.044 0.000 1.023 54 E CA -0.545 55.867 56.400 0.020 0.000 0.819 54 E CB 1.598 31.299 29.700 0.002 0.000 1.076 54 E HN 0.400 nan 8.360 nan 0.000 0.396 55 L N 3.240 124.501 121.223 0.064 0.000 2.294 55 L HA 0.421 5.151 4.340 0.650 0.000 0.283 55 L C -0.558 176.393 176.870 0.135 0.000 1.015 55 L CA -0.412 54.492 54.840 0.107 0.000 0.831 55 L CB 1.017 43.157 42.059 0.135 0.000 1.217 55 L HN 0.516 nan 8.230 nan 0.000 0.420 56 A N 6.016 128.936 122.820 0.166 0.000 2.401 56 A HA 0.583 5.294 4.320 0.650 0.000 0.259 56 A C -0.617 177.163 177.584 0.326 0.000 1.103 56 A CA -0.310 51.858 52.037 0.217 0.000 0.789 56 A CB 0.086 19.271 19.000 0.309 0.000 1.035 56 A HN 0.733 nan 8.150 nan 0.000 0.491 57 L N 2.228 123.604 121.223 0.256 0.000 2.276 57 L HA 0.349 5.079 4.340 0.650 0.000 0.286 57 L C -1.305 175.723 176.870 0.265 0.000 1.024 57 L CA -0.233 54.787 54.840 0.300 0.000 0.826 57 L CB 1.034 43.263 42.059 0.285 0.000 1.211 57 L HN 0.759 nan 8.230 nan 0.000 0.422 58 W N 2.555 123.895 121.300 0.067 0.000 2.361 58 W HA 0.322 5.369 4.660 0.646 0.000 0.314 58 W C 0.108 176.631 176.519 0.008 0.000 1.041 58 W CA -0.484 56.872 57.345 0.017 0.000 1.241 58 W CB 1.268 30.722 29.460 -0.009 0.000 1.279 58 W HN 0.309 nan 8.180 nan 0.000 0.436 59 D N 1.700 122.182 120.400 0.137 0.000 2.253 59 D HA 0.551 5.581 4.640 0.650 0.000 0.249 59 D C 0.146 176.457 176.300 0.019 0.000 1.049 59 D CA 0.095 54.137 54.000 0.069 0.000 0.929 59 D CB 1.458 42.293 40.800 0.058 0.000 1.176 59 D HN 0.318 nan 8.370 nan 0.000 0.437 60 T N -0.849 113.678 114.554 -0.045 0.000 2.831 60 T HA 0.925 5.665 4.350 0.650 0.000 0.287 60 T C -0.612 173.984 174.700 -0.173 0.000 1.070 60 T CA -0.454 61.600 62.100 -0.077 0.000 1.010 60 T CB 1.387 70.216 68.868 -0.065 0.000 1.264 60 T HN 0.563 nan 8.240 nan 0.000 0.532 61 A N -1.266 121.453 122.820 -0.168 0.000 2.506 61 A HA 0.982 5.692 4.320 0.650 0.000 0.305 61 A C 0.166 177.770 177.584 0.033 0.000 1.166 61 A CA -0.150 51.758 52.037 -0.215 0.000 0.638 61 A CB 0.733 19.312 19.000 -0.702 0.000 1.336 61 A HN 1.670 nan 8.150 nan 0.000 0.493 62 G N -2.574 106.272 108.800 0.077 0.000 2.861 62 G HA2 0.438 4.788 3.960 0.650 0.000 0.160 62 G HA3 0.438 4.788 3.960 0.650 0.000 0.160 62 G C -0.364 174.648 174.900 0.186 0.000 1.570 62 G CA 0.929 46.146 45.100 0.195 0.000 0.925 62 G HN 1.202 nan 8.290 nan 0.000 0.754 63 Q N 0.385 120.267 119.800 0.138 0.000 2.450 63 Q HA -0.171 4.559 4.340 0.650 0.000 0.255 63 Q C 0.880 176.954 176.000 0.123 0.000 1.003 63 Q CA 1.340 57.214 55.803 0.118 0.000 1.097 63 Q CB -0.930 27.878 28.738 0.116 0.000 1.544 63 Q HN 0.655 nan 8.270 nan 0.000 0.531 64 E N -2.015 118.260 120.200 0.125 0.000 2.967 64 E HA -0.261 4.479 4.350 0.650 0.000 0.371 64 E C 0.745 177.422 176.600 0.128 0.000 1.444 64 E CA 1.638 58.102 56.400 0.107 0.000 1.223 64 E CB -1.806 27.941 29.700 0.077 0.000 1.674 64 E HN 0.385 nan 8.360 nan 0.000 0.528 65 D N -0.238 120.221 120.400 0.097 0.000 2.228 65 D HA -0.138 4.893 4.640 0.650 0.000 0.203 65 D C 1.703 178.050 176.300 0.078 0.000 0.988 65 D CA 1.252 55.291 54.000 0.065 0.000 0.864 65 D CB -0.310 40.501 40.800 0.019 0.000 0.928 65 D HN 0.287 nan 8.370 nan 0.000 0.469 66 Y N 1.095 121.418 120.300 0.040 0.000 2.639 66 Y HA -0.201 4.742 4.550 0.655 0.000 0.289 66 Y C 1.598 177.528 175.900 0.050 0.000 1.155 66 Y CA 0.803 58.926 58.100 0.038 0.000 1.379 66 Y CB -0.142 38.342 38.460 0.039 0.000 0.967 66 Y HN -0.008 nan 8.280 nan 0.000 0.569 67 D N -0.466 120.058 120.400 0.207 0.000 2.144 67 D HA -0.193 4.837 4.640 0.650 0.000 0.199 67 D C 2.264 178.627 176.300 0.106 0.000 0.984 67 D CA 1.138 55.230 54.000 0.154 0.000 0.834 67 D CB -0.211 40.661 40.800 0.120 0.000 0.955 67 D HN 0.378 nan 8.370 nan 0.000 0.465 68 R N 0.207 120.751 120.500 0.073 0.000 2.153 68 R HA 0.016 4.746 4.340 0.650 0.000 0.218 68 R C 1.878 178.198 176.300 0.033 0.000 1.072 68 R CA 0.390 56.517 56.100 0.044 0.000 0.990 68 R CB -0.052 30.259 30.300 0.019 0.000 0.889 68 R HN 0.148 nan 8.270 nan 0.000 0.452 69 L N 0.742 121.986 121.223 0.035 0.000 2.375 69 L HA 0.050 4.780 4.340 0.650 0.000 0.215 69 L C 2.456 179.337 176.870 0.019 0.000 1.108 69 L CA 0.635 55.492 54.840 0.028 0.000 0.830 69 L CB -0.465 41.611 42.059 0.029 0.000 0.959 69 L HN 0.265 nan 8.230 nan 0.000 0.457 70 R N 0.875 121.392 120.500 0.029 0.000 2.096 70 R HA -0.195 4.535 4.340 0.650 0.000 0.240 70 R C -0.475 175.660 176.300 -0.275 0.000 1.139 70 R CA 1.884 57.942 56.100 -0.069 0.000 0.952 70 R CB -1.079 29.223 30.300 0.004 0.000 0.854 70 R HN 0.153 nan 8.270 nan 0.000 0.436 71 P HA -0.231 nan 4.420 nan 0.000 0.220 71 P C 0.806 177.955 177.300 -0.253 0.000 1.155 71 P CA 1.315 64.165 63.100 -0.416 0.000 0.880 71 P CB -0.096 31.452 31.700 -0.254 0.000 0.790 72 L N -1.262 119.893 121.223 -0.114 0.000 2.349 72 L HA -0.100 4.630 4.340 0.650 0.000 0.220 72 L C 2.008 178.852 176.870 -0.044 0.000 1.130 72 L CA 1.827 56.651 54.840 -0.026 0.000 0.791 72 L CB -2.016 40.066 42.059 0.039 0.000 0.918 72 L HN 0.021 nan 8.230 nan 0.000 0.444 73 S N -1.509 114.085 115.700 -0.176 0.000 2.461 73 S HA -0.074 4.786 4.470 0.650 0.000 0.228 73 S C 1.679 176.025 174.600 -0.423 0.000 1.005 73 S CA 0.464 58.530 58.200 -0.223 0.000 0.942 73 S CB -0.221 62.841 63.200 -0.230 0.000 0.776 73 S HN 0.405 nan 8.310 nan 0.000 0.514 74 Y N 1.319 121.491 120.300 -0.214 0.000 2.517 74 Y HA 0.221 5.155 4.550 0.640 0.000 0.281 74 Y C -1.951 173.831 175.900 -0.196 0.000 1.125 74 Y CA -1.664 56.323 58.100 -0.189 0.000 1.283 74 Y CB -1.785 36.629 38.460 -0.078 0.000 1.042 74 Y HN 0.131 nan 8.280 nan 0.000 0.547 75 P HA -0.050 nan 4.420 nan 0.000 0.261 75 P C -0.026 177.193 177.300 -0.135 0.000 1.173 75 P CA 1.018 64.084 63.100 -0.057 0.000 0.760 75 P CB 0.321 31.986 31.700 -0.058 0.000 0.783 76 D N -1.559 118.792 120.400 -0.080 0.000 3.041 76 D HA -0.133 4.897 4.640 0.650 0.000 0.220 76 D C 0.269 176.492 176.300 -0.128 0.000 1.157 76 D CA 1.429 55.374 54.000 -0.092 0.000 0.876 76 D CB -1.722 39.024 40.800 -0.091 0.000 1.107 76 D HN 0.528 nan 8.370 nan 0.000 0.422 77 T N -1.023 113.459 114.554 -0.120 0.000 2.913 77 T HA 0.187 4.927 4.350 0.650 0.000 0.297 77 T C 1.005 175.667 174.700 -0.063 0.000 1.029 77 T CA -0.023 62.004 62.100 -0.121 0.000 1.104 77 T CB 1.160 69.965 68.868 -0.105 0.000 0.964 77 T HN -0.121 nan 8.240 nan 0.000 0.532 78 D N 1.848 122.216 120.400 -0.052 0.000 2.327 78 D HA 0.177 5.207 4.640 0.650 0.000 0.205 78 D C 0.406 176.676 176.300 -0.050 0.000 0.989 78 D CA 0.465 54.441 54.000 -0.040 0.000 0.873 78 D CB 0.694 41.477 40.800 -0.029 0.000 0.955 78 D HN 0.361 nan 8.370 nan 0.000 0.515 79 V N 0.981 120.870 119.914 -0.041 0.000 3.023 79 V HA 0.267 4.777 4.120 0.650 0.000 0.294 79 V C -2.004 174.078 176.094 -0.020 0.000 1.324 79 V CA -0.821 61.441 62.300 -0.063 0.000 0.979 79 V CB 2.632 34.391 31.823 -0.107 0.000 1.093 79 V HN -0.200 nan 8.190 nan 0.000 0.434 80 I N 6.323 126.885 120.570 -0.013 0.000 2.404 80 I HA 0.477 5.038 4.170 0.650 0.000 0.293 80 I C -0.350 175.766 176.117 -0.002 0.000 0.992 80 I CA -0.514 60.805 61.300 0.032 0.000 1.149 80 I CB 1.746 39.790 38.000 0.073 0.000 1.315 80 I HN 0.513 nan 8.210 nan 0.000 0.446 81 L N 6.600 127.815 121.223 -0.013 0.000 2.272 81 L HA 0.504 5.234 4.340 0.650 0.000 0.289 81 L C -0.050 176.800 176.870 -0.033 0.000 1.032 81 L CA -0.216 54.590 54.840 -0.056 0.000 0.810 81 L CB 1.462 43.449 42.059 -0.119 0.000 1.205 81 L HN 0.490 nan 8.230 nan 0.000 0.422 82 M N 4.186 123.783 119.600 -0.005 0.000 2.072 82 M HA 0.399 5.270 4.480 0.650 0.000 0.331 82 M C -1.330 174.985 176.300 0.025 0.000 1.004 82 M CA -0.264 55.041 55.300 0.008 0.000 0.952 82 M CB 0.973 33.634 32.600 0.102 0.000 1.511 82 M HN 0.645 nan 8.290 nan 0.000 0.422 83 C N 5.426 124.685 119.300 -0.068 0.000 2.391 83 C HA 0.811 5.661 4.460 0.650 0.000 0.339 83 C C -0.238 174.792 174.990 0.068 0.000 1.205 83 C CA -0.594 58.379 59.018 -0.075 0.000 1.937 83 C CB 0.583 28.225 27.740 -0.163 0.000 2.341 83 C HN 0.879 nan 8.230 nan 0.000 0.516 84 F N -0.018 119.931 119.950 -0.001 0.000 2.706 84 F HA 0.842 5.449 4.527 0.134 0.000 0.328 84 F C -0.276 175.543 175.800 0.033 0.000 1.123 84 F CA -0.854 57.163 58.000 0.027 0.000 0.978 84 F CB 0.678 39.723 39.000 0.075 0.000 1.404 84 F HN 0.459 nan 8.300 nan 0.000 0.497 85 S N 0.444 116.204 115.700 0.099 0.000 2.537 85 S HA 0.525 5.385 4.470 0.650 0.000 0.301 85 S C 0.377 175.066 174.600 0.149 0.000 1.092 85 S CA -0.723 57.454 58.200 -0.038 0.000 1.048 85 S CB 1.744 64.960 63.200 0.028 0.000 1.053 85 S HN 0.723 nan 8.310 nan 0.000 0.501 86 I N 1.293 121.896 120.570 0.055 0.000 2.830 86 I HA -0.115 4.445 4.170 0.650 0.000 0.263 86 I C 1.657 177.855 176.117 0.135 0.000 1.230 86 I CA 0.958 62.362 61.300 0.173 0.000 1.480 86 I CB -0.191 37.867 38.000 0.096 0.000 1.095 86 I HN 0.764 nan 8.210 nan 0.000 0.455 87 D N -0.237 120.219 120.400 0.093 0.000 2.319 87 D HA -0.046 4.984 4.640 0.650 0.000 0.230 87 D C 0.542 176.894 176.300 0.087 0.000 1.094 87 D CA 0.230 54.275 54.000 0.075 0.000 0.856 87 D CB 0.271 41.101 40.800 0.051 0.000 0.915 87 D HN 0.081 nan 8.370 nan 0.000 0.517 88 S N 0.272 116.050 115.700 0.130 0.000 2.381 88 S HA 0.374 5.235 4.470 0.650 0.000 0.193 88 S C -2.261 172.422 174.600 0.139 0.000 1.287 88 S CA -1.039 57.234 58.200 0.122 0.000 1.199 88 S CB 1.495 64.769 63.200 0.123 0.000 1.214 88 S HN -0.266 nan 8.310 nan 0.000 0.444 89 P HA -0.143 nan 4.420 nan 0.000 0.217 89 P C 0.738 178.059 177.300 0.035 0.000 1.151 89 P CA 1.349 64.473 63.100 0.040 0.000 0.849 89 P CB 0.134 31.848 31.700 0.022 0.000 0.787 90 D N -0.912 119.522 120.400 0.056 0.000 2.097 90 D HA -0.142 4.888 4.640 0.650 0.000 0.195 90 D C 2.144 178.500 176.300 0.092 0.000 0.989 90 D CA 1.911 55.947 54.000 0.060 0.000 0.827 90 D CB -1.023 39.815 40.800 0.063 0.000 0.966 90 D HN 0.244 nan 8.370 nan 0.000 0.456 91 S N 0.413 116.196 115.700 0.138 0.000 2.383 91 S HA -0.166 4.694 4.470 0.650 0.000 0.229 91 S C 2.006 176.713 174.600 0.179 0.000 1.030 91 S CA 0.725 59.051 58.200 0.210 0.000 1.002 91 S CB -0.572 62.784 63.200 0.259 0.000 0.829 91 S HN 0.207 nan 8.310 nan 0.000 0.467 92 L N 1.843 123.081 121.223 0.025 0.000 2.093 92 L HA 0.110 4.840 4.340 0.650 0.000 0.208 92 L C 2.516 179.317 176.870 -0.115 0.000 1.085 92 L CA 2.129 56.810 54.840 -0.266 0.000 0.755 92 L CB -0.837 40.895 42.059 -0.544 0.000 0.904 92 L HN 0.329 nan 8.230 nan 0.000 0.435 93 E N -0.351 119.825 120.200 -0.040 0.000 2.204 93 E HA -0.187 4.553 4.350 0.650 0.000 0.194 93 E C 1.847 178.460 176.600 0.022 0.000 0.989 93 E CA 0.947 57.334 56.400 -0.021 0.000 0.824 93 E CB -0.279 29.412 29.700 -0.015 0.000 0.756 93 E HN 0.479 nan 8.360 nan 0.000 0.477 94 N N 0.297 119.047 118.700 0.083 0.000 2.381 94 N HA -0.099 5.031 4.740 0.650 0.000 0.182 94 N C 1.441 177.074 175.510 0.204 0.000 1.025 94 N CA 0.585 53.707 53.050 0.121 0.000 0.888 94 N CB -0.046 38.574 38.487 0.222 0.000 0.965 94 N HN 0.249 nan 8.380 nan 0.000 0.438 95 I N 1.939 122.641 120.570 0.220 0.000 2.099 95 I HA -0.200 4.360 4.170 0.650 0.000 0.239 95 I C -0.615 175.599 176.117 0.160 0.000 1.066 95 I CA 1.674 63.128 61.300 0.258 0.000 1.324 95 I CB -2.269 35.804 38.000 0.121 0.000 1.037 95 I HN 0.088 nan 8.210 nan 0.000 0.401 96 P HA -0.063 nan 4.420 nan 0.000 0.227 96 P C 1.402 178.706 177.300 0.007 0.000 1.161 96 P CA 1.177 64.296 63.100 0.032 0.000 0.788 96 P CB 0.087 31.788 31.700 0.002 0.000 0.822 97 E N 0.077 120.271 120.200 -0.010 0.000 2.102 97 E HA -0.048 4.692 4.350 0.650 0.000 0.190 97 E C 1.913 178.449 176.600 -0.106 0.000 0.971 97 E CA 0.904 57.275 56.400 -0.049 0.000 0.821 97 E CB 0.234 29.905 29.700 -0.047 0.000 0.777 97 E HN 0.275 nan 8.360 nan 0.000 0.460 98 K N -0.715 119.573 120.400 -0.187 0.000 2.309 98 K HA 0.016 4.726 4.320 0.650 0.000 0.210 98 K C 1.841 178.222 176.600 -0.365 0.000 1.114 98 K CA 0.015 56.061 56.287 -0.402 0.000 0.912 98 K CB 0.026 32.098 32.500 -0.713 0.000 1.198 98 K HN -0.023 nan 8.250 nan 0.000 0.471 99 W N 1.125 122.473 121.300 0.080 0.000 2.453 99 W HA -0.011 5.050 4.660 0.669 0.000 0.289 99 W C 2.104 178.678 176.519 0.091 0.000 1.215 99 W CA 0.740 58.149 57.345 0.107 0.000 1.297 99 W CB -0.134 29.395 29.460 0.116 0.000 1.113 99 W HN 0.100 nan 8.180 nan 0.000 0.551 100 T N 0.670 115.371 114.554 0.244 0.000 2.737 100 T HA -0.115 4.625 4.350 0.650 0.000 0.265 100 T C -0.780 173.978 174.700 0.097 0.000 1.038 100 T CA 1.342 63.536 62.100 0.157 0.000 1.144 100 T CB -1.519 67.419 68.868 0.116 0.000 0.866 100 T HN -0.092 nan 8.240 nan 0.000 0.434 101 P HA -0.017 nan 4.420 nan 0.000 0.217 101 P C 1.451 178.785 177.300 0.057 0.000 1.151 101 P CA 1.014 64.128 63.100 0.024 0.000 0.828 101 P CB -0.024 31.662 31.700 -0.024 0.000 0.788 102 E N 0.106 120.360 120.200 0.089 0.000 2.051 102 E HA -0.161 4.579 4.350 0.650 0.000 0.192 102 E C 1.856 178.572 176.600 0.195 0.000 0.991 102 E CA 1.614 58.134 56.400 0.200 0.000 0.799 102 E CB -0.472 29.393 29.700 0.275 0.000 0.748 102 E HN 0.052 nan 8.360 nan 0.000 0.449 103 V N 0.210 120.206 119.914 0.138 0.000 2.548 103 V HA -0.124 4.386 4.120 0.650 0.000 0.249 103 V C 1.917 177.987 176.094 -0.040 0.000 1.055 103 V CA 1.465 63.752 62.300 -0.021 0.000 1.065 103 V CB -0.332 31.516 31.823 0.042 0.000 0.681 103 V HN 0.118 nan 8.190 nan 0.000 0.462 104 K N -0.111 120.298 120.400 0.014 0.000 2.097 104 K HA -0.168 4.542 4.320 0.650 0.000 0.206 104 K C 2.199 178.766 176.600 -0.054 0.000 1.049 104 K CA 1.937 58.217 56.287 -0.011 0.000 0.933 104 K CB -0.943 31.564 32.500 0.011 0.000 0.717 104 K HN 0.804 nan 8.250 nan 0.000 0.442 105 H N -0.483 118.492 119.070 -0.159 0.000 2.293 105 H HA -0.106 4.839 4.556 0.647 0.000 0.300 105 H C 1.654 176.726 175.328 -0.428 0.000 1.082 105 H CA 1.806 57.666 56.048 -0.313 0.000 1.308 105 H CB 0.041 29.548 29.762 -0.425 0.000 1.375 105 H HN 0.078 nan 8.280 nan 0.000 0.495 106 F N -0.102 119.670 119.950 -0.296 0.000 2.387 106 F HA 0.075 4.989 4.527 0.645 0.000 0.294 106 F C 1.667 177.282 175.800 -0.309 0.000 1.093 106 F CA 0.411 58.189 58.000 -0.371 0.000 1.420 106 F CB 0.327 39.035 39.000 -0.488 0.000 1.086 106 F HN 0.106 nan 8.300 nan 0.000 0.531 107 C N 1.721 120.940 119.300 -0.135 0.000 3.276 107 C HA 0.275 5.125 4.460 0.650 0.000 0.226 107 C C -1.061 173.888 174.990 -0.069 0.000 1.502 107 C CA -1.489 57.477 59.018 -0.085 0.000 1.488 107 C CB -0.490 27.205 27.740 -0.075 0.000 2.014 107 C HN 0.128 nan 8.230 nan 0.000 0.492 108 P HA -0.180 nan 4.420 nan 0.000 0.218 108 P C 0.625 177.908 177.300 -0.028 0.000 1.154 108 P CA 1.812 64.876 63.100 -0.060 0.000 0.872 108 P CB 0.142 31.800 31.700 -0.070 0.000 0.790 109 N N -0.966 117.722 118.700 -0.021 0.000 2.351 109 N HA 0.110 5.240 4.740 0.650 0.000 0.254 109 N C -0.264 175.247 175.510 0.002 0.000 1.241 109 N CA -0.105 52.943 53.050 -0.003 0.000 0.883 109 N CB 1.615 40.100 38.487 -0.002 0.000 1.202 109 N HN 0.061 nan 8.380 nan 0.000 0.512 110 V N 1.448 121.359 119.914 -0.004 0.000 2.546 110 V HA 0.472 4.982 4.120 0.650 0.000 0.284 110 V C -2.272 173.825 176.094 0.004 0.000 1.050 110 V CA -1.625 60.672 62.300 -0.006 0.000 0.981 110 V CB 1.157 32.972 31.823 -0.014 0.000 0.990 110 V HN -0.018 nan 8.190 nan 0.000 0.474 111 P HA 0.290 nan 4.420 nan 0.000 0.268 111 P C -0.620 176.667 177.300 -0.023 0.000 1.204 111 P CA 0.200 63.296 63.100 -0.008 0.000 0.768 111 P CB 0.583 32.214 31.700 -0.116 0.000 0.842 112 I N 3.910 124.509 120.570 0.049 0.000 2.354 112 I HA 0.295 4.855 4.170 0.650 0.000 0.292 112 I C 0.373 176.552 176.117 0.103 0.000 0.989 112 I CA -0.878 60.463 61.300 0.067 0.000 1.188 112 I CB 1.222 39.282 38.000 0.101 0.000 1.342 112 I HN 0.084 nan 8.210 nan 0.000 0.457 113 I N 6.966 127.567 120.570 0.052 0.000 2.312 113 I HA 0.243 4.804 4.170 0.650 0.000 0.290 113 I C -0.251 175.916 176.117 0.084 0.000 1.008 113 I CA -0.694 60.652 61.300 0.076 0.000 1.226 113 I CB 1.322 39.312 38.000 -0.018 0.000 1.371 113 I HN 0.360 nan 8.210 nan 0.000 0.468 114 L N 8.655 129.978 121.223 0.168 0.000 2.281 114 L HA 0.420 5.150 4.340 0.650 0.000 0.285 114 L C -0.405 176.576 176.870 0.186 0.000 1.074 114 L CA 0.086 55.076 54.840 0.250 0.000 0.817 114 L CB 1.157 43.461 42.059 0.408 0.000 1.168 114 L HN 0.306 nan 8.230 nan 0.000 0.434 115 V N 4.610 124.562 119.914 0.064 0.000 2.495 115 V HA 0.660 5.170 4.120 0.650 0.000 0.298 115 V C 0.513 176.351 176.094 -0.428 0.000 1.031 115 V CA -0.500 61.685 62.300 -0.191 0.000 0.871 115 V CB 1.544 33.231 31.823 -0.227 0.000 0.988 115 V HN 0.894 nan 8.190 nan 0.000 0.432 116 G N 3.278 111.744 108.800 -0.556 0.000 2.347 116 G HA2 0.442 4.792 3.960 0.650 0.000 0.314 116 G HA3 0.442 4.792 3.960 0.650 0.000 0.314 116 G C -0.373 174.229 174.900 -0.496 0.000 1.126 116 G CA -0.399 44.148 45.100 -0.923 0.000 0.929 116 G HN 0.559 nan 8.290 nan 0.000 0.441 117 N N 0.892 119.314 118.700 -0.463 0.000 2.447 117 N HA 0.305 5.435 4.740 0.650 0.000 0.271 117 N C 0.432 175.850 175.510 -0.154 0.000 1.226 117 N CA -0.447 52.459 53.050 -0.240 0.000 0.980 117 N CB 0.817 39.193 38.487 -0.184 0.000 1.206 117 N HN 0.584 nan 8.380 nan 0.000 0.558 118 K N -0.762 119.585 120.400 -0.088 0.000 3.096 118 K HA -0.238 4.472 4.320 0.650 0.000 0.266 118 K C 0.562 177.133 176.600 -0.048 0.000 1.043 118 K CA 0.496 56.750 56.287 -0.054 0.000 0.758 118 K CB -1.000 31.486 32.500 -0.024 0.000 1.260 118 K HN 0.566 nan 8.250 nan 0.000 0.481 119 K N 1.760 122.123 120.400 -0.061 0.000 2.280 119 K HA -0.174 4.536 4.320 0.650 0.000 0.202 119 K C 1.368 177.950 176.600 -0.030 0.000 1.047 119 K CA 2.128 58.392 56.287 -0.039 0.000 0.942 119 K CB 0.025 32.494 32.500 -0.051 0.000 0.739 119 K HN 0.497 nan 8.250 nan 0.000 0.457 120 D N -0.053 120.319 120.400 -0.047 0.000 2.264 120 D HA -0.174 4.856 4.640 0.650 0.000 0.208 120 D C 1.615 177.897 176.300 -0.031 0.000 0.966 120 D CA 0.783 54.752 54.000 -0.051 0.000 0.864 120 D CB -0.063 40.684 40.800 -0.088 0.000 0.933 120 D HN 0.253 nan 8.370 nan 0.000 0.499 121 L N -0.473 120.739 121.223 -0.018 0.000 2.558 121 L HA 0.181 4.911 4.340 0.650 0.000 0.225 121 L C 2.581 179.459 176.870 0.013 0.000 1.128 121 L CA -0.097 54.745 54.840 0.003 0.000 0.868 121 L CB -0.288 41.780 42.059 0.015 0.000 1.006 121 L HN 0.041 nan 8.230 nan 0.000 0.454 122 R N 1.930 122.438 120.500 0.013 0.000 2.120 122 R HA -0.185 4.545 4.340 0.650 0.000 0.234 122 R C 1.445 177.755 176.300 0.017 0.000 1.123 122 R CA 2.011 58.124 56.100 0.023 0.000 0.975 122 R CB -0.083 30.234 30.300 0.029 0.000 0.866 122 R HN 0.610 nan 8.270 nan 0.000 0.446 123 N N -0.745 117.961 118.700 0.010 0.000 2.234 123 N HA -0.017 5.113 4.740 0.650 0.000 0.227 123 N C -0.816 174.700 175.510 0.010 0.000 1.151 123 N CA -0.445 52.611 53.050 0.009 0.000 0.865 123 N CB 0.383 38.873 38.487 0.005 0.000 1.066 123 N HN 0.089 nan 8.380 nan 0.000 0.515 124 D N 0.355 120.763 120.400 0.013 0.000 2.389 124 D HA -0.034 4.996 4.640 0.650 0.000 0.247 124 D C 1.168 177.488 176.300 0.034 0.000 1.128 124 D CA -0.249 53.766 54.000 0.023 0.000 0.884 124 D CB 1.121 41.939 40.800 0.030 0.000 1.194 124 D HN 0.197 nan 8.370 nan 0.000 0.441 125 E N 2.503 122.730 120.200 0.044 0.000 2.047 125 E HA -0.267 4.473 4.350 0.650 0.000 0.191 125 E C 1.575 178.215 176.600 0.066 0.000 0.987 125 E CA 1.520 57.947 56.400 0.045 0.000 0.799 125 E CB -0.243 29.485 29.700 0.046 0.000 0.752 125 E HN 0.717 nan 8.360 nan 0.000 0.449 126 H N -0.473 118.598 119.070 0.001 0.000 2.321 126 H HA -0.084 4.862 4.556 0.649 0.000 0.300 126 H C 1.582 176.915 175.328 0.007 0.000 1.087 126 H CA 2.083 58.133 56.048 0.004 0.000 1.319 126 H CB -0.090 29.673 29.762 0.003 0.000 1.379 126 H HN 0.229 nan 8.280 nan 0.000 0.501 127 T N 0.949 115.485 114.554 -0.029 0.000 2.624 127 T HA -0.196 4.544 4.350 0.650 0.000 0.268 127 T C 2.221 176.867 174.700 -0.089 0.000 1.041 127 T CA 1.815 63.868 62.100 -0.077 0.000 1.159 127 T CB -0.255 68.619 68.868 0.010 0.000 0.863 127 T HN 0.351 nan 8.240 nan 0.000 0.434 128 R N 0.218 120.692 120.500 -0.042 0.000 2.073 128 R HA 0.001 4.731 4.340 0.650 0.000 0.234 128 R C 2.729 178.998 176.300 -0.050 0.000 1.134 128 R CA 1.395 57.475 56.100 -0.033 0.000 0.952 128 R CB -0.201 30.093 30.300 -0.010 0.000 0.850 128 R HN 0.246 nan 8.270 nan 0.000 0.433 129 R N 0.738 121.200 120.500 -0.063 0.000 2.115 129 R HA -0.201 4.529 4.340 0.650 0.000 0.239 129 R C 2.040 178.272 176.300 -0.113 0.000 1.133 129 R CA 1.974 58.028 56.100 -0.076 0.000 0.935 129 R CB -0.103 30.157 30.300 -0.067 0.000 0.853 129 R HN 0.182 nan 8.270 nan 0.000 0.433 130 E N 0.319 120.393 120.200 -0.210 0.000 2.058 130 E HA -0.220 4.520 4.350 0.650 0.000 0.194 130 E C 2.109 178.650 176.600 -0.098 0.000 0.997 130 E CA 1.468 57.753 56.400 -0.193 0.000 0.801 130 E CB -0.204 29.322 29.700 -0.289 0.000 0.746 130 E HN 0.431 nan 8.360 nan 0.000 0.450 131 L N 0.259 121.436 121.223 -0.077 0.000 2.156 131 L HA -0.091 4.639 4.340 0.650 0.000 0.208 131 L C 2.547 179.401 176.870 -0.028 0.000 1.095 131 L CA 0.840 55.658 54.840 -0.037 0.000 0.770 131 L CB -0.438 41.609 42.059 -0.021 0.000 0.914 131 L HN 0.048 nan 8.230 nan 0.000 0.439 132 A N 1.012 123.813 122.820 -0.032 0.000 1.933 132 A HA -0.244 4.466 4.320 0.650 0.000 0.218 132 A C 2.328 179.901 177.584 -0.018 0.000 1.175 132 A CA 1.939 53.964 52.037 -0.021 0.000 0.628 132 A CB -0.475 18.514 19.000 -0.019 0.000 0.814 132 A HN 0.492 nan 8.150 nan 0.000 0.444 133 K N -1.120 119.266 120.400 -0.024 0.000 2.362 133 K HA -0.035 4.675 4.320 0.650 0.000 0.200 133 K C 0.871 177.463 176.600 -0.012 0.000 1.046 133 K CA 1.285 57.562 56.287 -0.017 0.000 0.952 133 K CB -0.113 32.375 32.500 -0.021 0.000 0.753 133 K HN 0.364 nan 8.250 nan 0.000 0.466 134 M N 1.063 120.655 119.600 -0.013 0.000 2.356 134 M HA 0.185 5.055 4.480 0.650 0.000 0.262 134 M C -0.417 175.880 176.300 -0.005 0.000 1.097 134 M CA 0.189 55.485 55.300 -0.007 0.000 0.991 134 M CB 0.476 33.074 32.600 -0.005 0.000 1.450 134 M HN 0.055 nan 8.290 nan 0.000 0.495 135 K N 0.877 121.272 120.400 -0.007 0.000 3.129 135 K HA -0.187 4.523 4.320 0.650 0.000 0.273 135 K C -0.206 176.391 176.600 -0.005 0.000 1.123 135 K CA 0.731 57.014 56.287 -0.006 0.000 0.800 135 K CB -1.837 30.661 32.500 -0.004 0.000 1.238 135 K HN 0.572 nan 8.250 nan 0.000 0.492 136 Q N -0.018 119.779 119.800 -0.005 0.000 2.385 136 Q HA 0.522 5.252 4.340 0.650 0.000 0.262 136 Q C 0.136 176.135 176.000 -0.001 0.000 1.050 136 Q CA -0.838 54.964 55.803 -0.002 0.000 0.903 136 Q CB 1.703 30.442 28.738 0.002 0.000 1.325 136 Q HN 0.362 nan 8.270 nan 0.000 0.485 137 E N -1.054 119.149 120.200 0.005 0.000 2.445 137 E HA 0.517 5.257 4.350 0.650 0.000 0.279 137 E C -2.806 173.808 176.600 0.023 0.000 1.018 137 E CA -2.256 54.150 56.400 0.009 0.000 0.816 137 E CB 1.408 31.113 29.700 0.008 0.000 1.356 137 E HN 0.148 nan 8.360 nan 0.000 0.462 138 P HA -0.009 nan 4.420 nan 0.000 0.267 138 P C -0.417 176.924 177.300 0.069 0.000 1.200 138 P CA -0.268 62.865 63.100 0.054 0.000 0.772 138 P CB 0.450 32.179 31.700 0.049 0.000 0.855 139 V N 3.349 123.329 119.914 0.110 0.000 2.720 139 V HA -0.107 4.403 4.120 0.650 0.000 0.307 139 V C 0.930 177.095 176.094 0.118 0.000 1.071 139 V CA 0.712 63.085 62.300 0.123 0.000 1.199 139 V CB -0.532 31.442 31.823 0.251 0.000 0.900 139 V HN 0.485 nan 8.190 nan 0.000 0.494 140 K N 6.508 126.951 120.400 0.071 0.000 2.098 140 K HA 0.323 5.033 4.320 0.650 0.000 0.261 140 K C -1.613 175.034 176.600 0.078 0.000 0.987 140 K CA -1.535 54.792 56.287 0.067 0.000 0.916 140 K CB 0.806 33.320 32.500 0.024 0.000 1.039 140 K HN 0.312 nan 8.250 nan 0.000 0.455 141 P HA -0.192 nan 4.420 nan 0.000 0.215 141 P C 0.262 177.567 177.300 0.009 0.000 1.153 141 P CA 1.400 64.603 63.100 0.172 0.000 0.853 141 P CB 0.253 32.060 31.700 0.179 0.000 0.788 142 E N 0.112 120.306 120.200 -0.009 0.000 2.118 142 E HA -0.207 4.534 4.350 0.650 0.000 0.195 142 E C 1.967 178.493 176.600 -0.124 0.000 0.992 142 E CA 1.320 57.688 56.400 -0.053 0.000 0.804 142 E CB -0.741 28.941 29.700 -0.031 0.000 0.741 142 E HN 0.457 nan 8.360 nan 0.000 0.458 143 E N -0.094 120.028 120.200 -0.129 0.000 2.072 143 E HA -0.109 4.631 4.350 0.650 0.000 0.191 143 E C 2.248 178.656 176.600 -0.320 0.000 0.985 143 E CA 0.986 57.280 56.400 -0.176 0.000 0.801 143 E CB -0.287 29.329 29.700 -0.140 0.000 0.750 143 E HN 0.383 nan 8.360 nan 0.000 0.452 144 G N 1.070 109.580 108.800 -0.482 0.000 2.404 144 G HA2 -0.271 4.079 3.960 0.650 0.000 0.215 144 G HA3 -0.271 4.079 3.960 0.650 0.000 0.215 144 G C 1.522 175.777 174.900 -1.076 0.000 1.174 144 G CA 0.513 44.999 45.100 -1.024 0.000 0.780 144 G HN 0.071 nan 8.290 nan 0.000 0.537 145 R N 0.280 120.282 120.500 -0.830 0.000 2.117 145 R HA -0.084 4.646 4.340 0.650 0.000 0.243 145 R C 2.113 178.314 176.300 -0.166 0.000 1.143 145 R CA 1.657 57.591 56.100 -0.276 0.000 0.968 145 R CB -0.170 30.091 30.300 -0.066 0.000 0.863 145 R HN 0.324 nan 8.270 nan 0.000 0.444 146 D N -0.123 120.172 120.400 -0.176 0.000 2.194 146 D HA -0.118 4.913 4.640 0.650 0.000 0.204 146 D C 1.750 177.987 176.300 -0.105 0.000 0.964 146 D CA 0.826 54.761 54.000 -0.108 0.000 0.846 146 D CB 0.040 40.783 40.800 -0.094 0.000 0.962 146 D HN 0.102 nan 8.370 nan 0.000 0.490 147 M N 1.551 121.056 119.600 -0.158 0.000 2.117 147 M HA -0.075 4.795 4.480 0.650 0.000 0.262 147 M C 1.997 178.268 176.300 -0.048 0.000 1.065 147 M CA 1.234 56.464 55.300 -0.117 0.000 1.114 147 M CB -0.323 32.167 32.600 -0.183 0.000 1.361 147 M HN -0.049 nan 8.290 nan 0.000 0.408 148 A N 0.448 123.246 122.820 -0.036 0.000 1.865 148 A HA -0.232 4.478 4.320 0.650 0.000 0.217 148 A C 2.007 179.614 177.584 0.038 0.000 1.191 148 A CA 2.239 54.310 52.037 0.057 0.000 0.623 148 A CB -1.196 17.879 19.000 0.125 0.000 0.826 148 A HN 0.638 nan 8.150 nan 0.000 0.444 149 N N -0.410 118.294 118.700 0.007 0.000 2.037 149 N HA -0.227 4.903 4.740 0.650 0.000 0.196 149 N C 1.841 177.352 175.510 0.001 0.000 1.034 149 N CA 1.852 54.903 53.050 0.000 0.000 0.861 149 N CB -0.540 37.937 38.487 -0.017 0.000 1.039 149 N HN 0.635 nan 8.380 nan 0.000 0.427 150 R N 1.055 121.549 120.500 -0.010 0.000 2.083 150 R HA -0.065 4.665 4.340 0.650 0.000 0.237 150 R C 2.045 178.350 176.300 0.008 0.000 1.137 150 R CA 1.446 57.542 56.100 -0.007 0.000 0.951 150 R CB -0.264 30.024 30.300 -0.021 0.000 0.851 150 R HN 0.461 nan 8.270 nan 0.000 0.434 151 I N -2.971 117.612 120.570 0.022 0.000 3.684 151 I HA 0.328 4.888 4.170 0.650 0.000 0.304 151 I C 0.634 176.780 176.117 0.048 0.000 1.278 151 I CA 0.712 62.035 61.300 0.039 0.000 1.272 151 I CB 0.404 38.439 38.000 0.058 0.000 1.029 151 I HN 0.358 nan 8.210 nan 0.000 0.458 152 G N 1.645 110.471 108.800 0.043 0.000 2.132 152 G HA2 -0.204 4.146 3.960 0.650 0.000 0.228 152 G HA3 -0.204 4.146 3.960 0.650 0.000 0.228 152 G C 0.396 175.345 174.900 0.081 0.000 1.000 152 G CA 0.022 45.153 45.100 0.051 0.000 0.693 152 G HN 0.938 nan 8.290 nan 0.000 0.515 153 A N -0.625 122.253 122.820 0.097 0.000 2.406 153 A HA 0.636 5.346 4.320 0.650 0.000 0.243 153 A C 0.967 178.661 177.584 0.183 0.000 1.082 153 A CA 0.712 52.837 52.037 0.148 0.000 0.786 153 A CB 0.245 19.344 19.000 0.164 0.000 1.029 153 A HN 1.201 nan 8.150 nan 0.000 0.495 154 F N 0.807 120.783 119.950 0.043 0.000 2.451 154 F HA 0.308 5.215 4.527 0.634 0.000 0.299 154 F C 1.054 176.879 175.800 0.042 0.000 1.101 154 F CA 1.446 59.467 58.000 0.034 0.000 1.436 154 F CB -0.041 38.974 39.000 0.025 0.000 1.074 154 F HN 0.847 nan 8.300 nan 0.000 0.553 155 G N -1.466 107.484 108.800 0.249 0.000 2.338 155 G HA2 0.286 4.637 3.960 0.650 0.000 0.295 155 G HA3 0.286 4.637 3.960 0.650 0.000 0.295 155 G C -2.505 172.536 174.900 0.235 0.000 1.461 155 G CA -0.703 44.500 45.100 0.172 0.000 0.817 155 G HN 0.059 nan 8.290 nan 0.000 0.556 156 Y N 1.073 121.418 120.300 0.076 0.000 2.364 156 Y HA 0.839 5.696 4.550 0.511 0.000 0.340 156 Y C -0.170 175.763 175.900 0.055 0.000 0.975 156 Y CA -1.233 56.916 58.100 0.083 0.000 1.089 156 Y CB 1.479 39.992 38.460 0.089 0.000 1.192 156 Y HN 0.608 nan 8.280 nan 0.000 0.454 157 M N 4.560 123.807 119.600 -0.590 0.000 2.644 157 M HA 0.473 5.343 4.480 0.650 0.000 0.304 157 M C -1.178 174.660 176.300 -0.769 0.000 1.215 157 M CA -0.816 54.150 55.300 -0.558 0.000 0.871 157 M CB 2.854 35.291 32.600 -0.272 0.000 1.740 157 M HN 0.594 nan 8.290 nan 0.000 0.464 158 E N 0.745 120.649 120.200 -0.493 0.000 2.244 158 E HA 0.683 5.423 4.350 0.650 0.000 0.266 158 E C -1.292 175.177 176.600 -0.218 0.000 0.914 158 E CA -0.769 55.418 56.400 -0.355 0.000 0.794 158 E CB 2.570 32.139 29.700 -0.219 0.000 1.210 158 E HN 0.857 nan 8.360 nan 0.000 0.414 159 C N -0.717 118.472 119.300 -0.185 0.000 3.336 159 C HA 0.782 5.632 4.460 0.650 0.000 0.339 159 C C -0.644 174.288 174.990 -0.096 0.000 1.468 159 C CA -0.913 58.035 59.018 -0.117 0.000 1.287 159 C CB 1.324 29.003 27.740 -0.102 0.000 1.682 159 C HN 0.588 nan 8.230 nan 0.000 0.451 160 S N -0.047 115.613 115.700 -0.068 0.000 2.718 160 S HA 0.602 5.462 4.470 0.650 0.000 0.294 160 S C 0.829 175.407 174.600 -0.037 0.000 1.157 160 S CA 0.320 58.480 58.200 -0.066 0.000 1.121 160 S CB 0.905 64.054 63.200 -0.085 0.000 1.015 160 S HN 1.858 nan 8.310 nan 0.000 0.479 161 A N 5.016 127.845 122.820 0.016 0.000 1.948 161 A HA -0.130 4.580 4.320 0.650 0.000 0.220 161 A C 2.029 179.638 177.584 0.041 0.000 1.177 161 A CA 1.932 54.045 52.037 0.127 0.000 0.636 161 A CB -0.486 18.668 19.000 0.256 0.000 0.815 161 A HN 0.799 nan 8.150 nan 0.000 0.449 162 K N -0.838 119.380 120.400 -0.303 0.000 2.057 162 K HA -0.131 4.579 4.320 0.650 0.000 0.206 162 K C 1.937 178.290 176.600 -0.413 0.000 1.050 162 K CA 1.898 57.668 56.287 -0.862 0.000 0.935 162 K CB -0.154 31.846 32.500 -0.834 0.000 0.715 162 K HN 0.652 nan 8.250 nan 0.000 0.439 163 T N -2.972 111.454 114.554 -0.213 0.000 3.022 163 T HA 0.239 4.979 4.350 0.650 0.000 0.250 163 T C 0.417 175.073 174.700 -0.074 0.000 1.060 163 T CA 0.154 62.173 62.100 -0.135 0.000 1.013 163 T CB 0.167 68.972 68.868 -0.105 0.000 0.982 163 T HN 0.234 nan 8.240 nan 0.000 0.508 164 K N 0.103 120.472 120.400 -0.052 0.000 3.548 164 K HA -0.144 4.566 4.320 0.650 0.000 0.296 164 K C -0.291 176.299 176.600 -0.016 0.000 1.324 164 K CA 0.998 57.276 56.287 -0.015 0.000 0.976 164 K CB -1.916 30.580 32.500 -0.007 0.000 1.294 164 K HN 0.533 nan 8.250 nan 0.000 0.464 165 D N 0.433 120.814 120.400 -0.033 0.000 2.450 165 D HA 0.319 5.349 4.640 0.650 0.000 0.247 165 D C 1.396 177.678 176.300 -0.029 0.000 1.162 165 D CA 2.067 56.049 54.000 -0.030 0.000 0.879 165 D CB 0.461 41.238 40.800 -0.038 0.000 1.163 165 D HN 0.399 nan 8.370 nan 0.000 0.472 166 G N 2.208 110.995 108.800 -0.022 0.000 2.205 166 G HA2 -0.316 4.034 3.960 0.650 0.000 0.261 166 G HA3 -0.316 4.034 3.960 0.650 0.000 0.261 166 G C 1.233 176.124 174.900 -0.015 0.000 0.980 166 G CA 0.328 45.409 45.100 -0.032 0.000 0.632 166 G HN 0.519 nan 8.290 nan 0.000 0.533 167 V N 1.473 121.401 119.914 0.022 0.000 2.307 167 V HA -0.165 4.345 4.120 0.650 0.000 0.245 167 V C 2.842 179.049 176.094 0.189 0.000 1.045 167 V CA 2.920 65.279 62.300 0.098 0.000 1.024 167 V CB -0.495 31.397 31.823 0.115 0.000 0.651 167 V HN 0.664 nan 8.190 nan 0.000 0.449 168 R N 1.239 121.815 120.500 0.125 0.000 2.096 168 R HA -0.240 4.490 4.340 0.650 0.000 0.240 168 R C 1.932 178.303 176.300 0.119 0.000 1.139 168 R CA 2.317 58.495 56.100 0.131 0.000 0.952 168 R CB -0.583 29.757 30.300 0.066 0.000 0.854 168 R HN 0.479 nan 8.270 nan 0.000 0.436 169 E N -0.153 120.079 120.200 0.053 0.000 2.204 169 E HA -0.067 4.673 4.350 0.650 0.000 0.194 169 E C 1.929 178.518 176.600 -0.019 0.000 0.989 169 E CA 1.198 57.611 56.400 0.021 0.000 0.824 169 E CB -0.070 29.629 29.700 -0.002 0.000 0.756 169 E HN 0.173 nan 8.360 nan 0.000 0.477 170 V N 0.155 120.020 119.914 -0.081 0.000 2.287 170 V HA -0.251 4.259 4.120 0.650 0.000 0.248 170 V C 1.689 177.578 176.094 -0.342 0.000 1.053 170 V CA 1.737 63.874 62.300 -0.271 0.000 1.027 170 V CB -0.439 31.125 31.823 -0.432 0.000 0.646 170 V HN 0.244 nan 8.190 nan 0.000 0.447 171 F N 0.167 120.109 119.950 -0.013 0.000 2.293 171 F HA -0.033 4.899 4.527 0.675 0.000 0.297 171 F C 2.365 178.167 175.800 0.004 0.000 1.089 171 F CA 1.205 59.204 58.000 -0.002 0.000 1.377 171 F CB -0.361 38.644 39.000 0.008 0.000 1.051 171 F HN 0.174 nan 8.300 nan 0.000 0.511 172 E N -0.191 120.088 120.200 0.132 0.000 2.031 172 E HA -0.202 4.538 4.350 0.650 0.000 0.193 172 E C 2.232 178.861 176.600 0.048 0.000 0.994 172 E CA 1.369 57.819 56.400 0.083 0.000 0.800 172 E CB -0.153 29.589 29.700 0.070 0.000 0.752 172 E HN 0.196 nan 8.360 nan 0.000 0.447 173 M N 0.402 120.019 119.600 0.028 0.000 2.108 173 M HA -0.132 4.739 4.480 0.650 0.000 0.261 173 M C 2.434 178.701 176.300 -0.056 0.000 1.066 173 M CA 1.392 56.717 55.300 0.041 0.000 1.107 173 M CB -1.239 31.410 32.600 0.083 0.000 1.356 173 M HN 0.129 nan 8.290 nan 0.000 0.406 174 A N -0.310 122.447 122.820 -0.105 0.000 1.972 174 A HA -0.122 4.589 4.320 0.650 0.000 0.219 174 A C 2.357 179.876 177.584 -0.108 0.000 1.169 174 A CA 2.121 54.065 52.037 -0.154 0.000 0.635 174 A CB -1.030 17.887 19.000 -0.138 0.000 0.810 174 A HN 0.506 nan 8.150 nan 0.000 0.446 175 T N -0.538 114.004 114.554 -0.021 0.000 2.812 175 T HA -0.092 4.648 4.350 0.650 0.000 0.264 175 T C 2.061 176.748 174.700 -0.022 0.000 1.042 175 T CA 1.274 63.379 62.100 0.007 0.000 1.140 175 T CB -0.201 68.701 68.868 0.056 0.000 0.870 175 T HN 0.499 nan 8.240 nan 0.000 0.445 176 R N 1.068 121.560 120.500 -0.013 0.000 2.083 176 R HA -0.059 4.671 4.340 0.650 0.000 0.237 176 R C 2.843 179.100 176.300 -0.071 0.000 1.137 176 R CA 1.461 57.568 56.100 0.012 0.000 0.951 176 R CB -0.599 29.758 30.300 0.094 0.000 0.851 176 R HN 0.369 nan 8.270 nan 0.000 0.434 177 A N 1.190 123.824 122.820 -0.310 0.000 1.908 177 A HA -0.165 4.545 4.320 0.650 0.000 0.218 177 A C 2.351 179.764 177.584 -0.285 0.000 1.181 177 A CA 1.887 53.541 52.037 -0.638 0.000 0.627 177 A CB -0.648 17.593 19.000 -1.265 0.000 0.818 177 A HN 0.442 nan 8.150 nan 0.000 0.445 178 A N -1.269 121.443 122.820 -0.180 0.000 2.015 178 A HA 0.106 4.816 4.320 0.650 0.000 0.219 178 A C 1.842 179.398 177.584 -0.046 0.000 1.163 178 A CA 1.346 53.327 52.037 -0.093 0.000 0.646 178 A CB -0.334 18.633 19.000 -0.054 0.000 0.806 178 A HN 0.379 nan 8.150 nan 0.000 0.448 179 L N -0.119 121.085 121.223 -0.031 0.000 2.395 179 L HA 0.039 4.769 4.340 0.650 0.000 0.218 179 L C 1.581 178.457 176.870 0.010 0.000 1.130 179 L CA 0.902 55.742 54.840 -0.001 0.000 0.826 179 L CB -0.990 41.077 42.059 0.014 0.000 0.941 179 L HN 0.461 nan 8.230 nan 0.000 0.451 180 Q N 0.000 119.806 119.800 0.009 0.000 2.315 180 Q HA 0.000 4.730 4.340 0.650 0.000 0.214 180 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 180 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481