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 2rgn_1_C DATA FIRST_RESID 4 DATA SEQUENCE IRKKLVIVGD GACGKTCLLI VFSKDQFPEV 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 0.000 176.128 176.117 0.019 0.000 1.063 4 I CA 0.000 61.309 61.300 0.015 0.000 1.566 4 I CB 0.000 38.008 38.000 0.014 0.000 1.214 5 R N 3.920 124.432 120.500 0.020 0.000 2.490 5 R HA 0.640 4.980 4.340 -0.000 0.000 0.278 5 R C -0.147 176.166 176.300 0.022 0.000 1.069 5 R CA -0.380 55.736 56.100 0.027 0.000 1.080 5 R CB 1.289 31.608 30.300 0.032 0.000 1.030 5 R HN 0.313 nan 8.270 nan 0.000 0.491 6 K N 1.413 121.829 120.400 0.027 0.000 2.466 6 K HA 0.347 4.667 4.320 -0.000 0.000 0.260 6 K C -1.172 175.434 176.600 0.011 0.000 1.011 6 K CA -0.894 55.399 56.287 0.010 0.000 0.871 6 K CB 2.094 34.596 32.500 0.002 0.000 1.404 6 K HN 0.331 nan 8.250 nan 0.000 0.450 7 K N 1.996 122.374 120.400 -0.036 0.000 2.559 7 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 7 K C -1.238 175.289 176.600 -0.122 0.000 0.958 7 K CA -0.455 55.770 56.287 -0.104 0.000 0.901 7 K CB 0.925 33.292 32.500 -0.221 0.000 1.124 7 K HN 0.527 nan 8.250 nan 0.000 0.437 8 L N 5.407 126.604 121.223 -0.043 0.000 2.272 8 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 8 L C -1.175 175.708 176.870 0.022 0.000 1.032 8 L CA -0.781 54.065 54.840 0.010 0.000 0.810 8 L CB 1.383 43.508 42.059 0.110 0.000 1.205 8 L HN 0.315 nan 8.230 nan 0.000 0.422 9 V N 6.530 126.446 119.914 0.003 0.000 2.459 9 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 9 V C 0.187 176.350 176.094 0.115 0.000 1.029 9 V CA -0.509 61.850 62.300 0.097 0.000 0.874 9 V CB 1.881 33.768 31.823 0.107 0.000 0.985 9 V HN 0.651 nan 8.190 nan 0.000 0.438 10 I N 4.993 125.645 120.570 0.138 0.000 2.566 10 I HA 0.714 4.884 4.170 -0.000 0.000 0.303 10 I C -0.861 175.260 176.117 0.006 0.000 0.983 10 I CA -0.449 60.886 61.300 0.060 0.000 1.235 10 I CB 1.849 39.890 38.000 0.068 0.000 1.386 10 I HN 0.564 nan 8.210 nan 0.000 0.494 11 V N 2.679 122.518 119.914 -0.125 0.000 2.969 11 V HA 1.021 5.141 4.120 -0.000 0.000 0.304 11 V C -0.440 175.290 176.094 -0.607 0.000 1.192 11 V CA -0.331 61.756 62.300 -0.355 0.000 0.962 11 V CB 0.881 32.495 31.823 -0.347 0.000 1.045 11 V HN 1.046 nan 8.190 nan 0.000 0.428 12 G N 1.133 109.398 108.800 -0.890 0.000 2.313 12 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 12 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 12 G C -1.927 172.924 174.900 -0.083 0.000 1.356 12 G CA -0.694 44.030 45.100 -0.627 0.000 0.833 12 G HN 0.722 nan 8.290 nan 0.000 0.552 13 D N -0.326 120.239 120.400 0.276 0.000 2.363 13 D HA 0.451 5.091 4.640 -0.000 0.000 0.240 13 D C 1.196 177.614 176.300 0.196 0.000 1.236 13 D CA 0.877 55.094 54.000 0.362 0.000 0.927 13 D CB 0.609 41.602 40.800 0.321 0.000 1.150 13 D HN 0.678 nan 8.370 nan 0.000 0.458 14 G N -0.928 107.978 108.800 0.177 0.000 2.365 14 G HA2 0.358 4.318 3.960 -0.000 0.000 0.249 14 G HA3 0.358 4.318 3.960 -0.000 0.000 0.249 14 G C 0.597 175.551 174.900 0.089 0.000 1.288 14 G CA 0.237 45.409 45.100 0.120 0.000 0.887 14 G HN 0.769 nan 8.290 nan 0.000 0.524 15 A N 0.990 123.848 122.820 0.063 0.000 2.822 15 A HA -0.213 4.107 4.320 -0.000 0.000 0.287 15 A C 1.320 178.929 177.584 0.042 0.000 1.479 15 A CA 0.815 52.878 52.037 0.043 0.000 0.779 15 A CB -1.870 17.157 19.000 0.044 0.000 1.022 15 A HN 1.096 nan 8.150 nan 0.000 0.532 16 C N -0.091 119.234 119.300 0.043 0.000 2.435 16 C HA 0.511 4.970 4.460 -0.000 0.000 0.326 16 C C 1.916 176.899 174.990 -0.011 0.000 1.328 16 C CA 0.610 59.647 59.018 0.032 0.000 1.741 16 C CB -1.559 26.221 27.740 0.066 0.000 1.998 16 C HN 2.322 nan 8.230 nan 0.000 0.585 17 G N 1.875 110.666 108.800 -0.015 0.000 2.198 17 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 17 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 17 G C 0.882 175.751 174.900 -0.051 0.000 1.042 17 G CA 0.602 45.680 45.100 -0.037 0.000 0.791 17 G HN 0.623 nan 8.290 nan 0.000 0.502 18 K N -0.853 119.525 120.400 -0.038 0.000 2.007 18 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 18 K C 2.610 179.187 176.600 -0.040 0.000 1.047 18 K CA 1.740 58.006 56.287 -0.035 0.000 0.937 18 K CB -0.287 32.202 32.500 -0.018 0.000 0.718 18 K HN 0.317 nan 8.250 nan 0.000 0.438 19 T N 1.028 115.558 114.554 -0.041 0.000 2.867 19 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 19 T C 2.188 176.792 174.700 -0.161 0.000 1.057 19 T CA 1.111 63.169 62.100 -0.070 0.000 1.136 19 T CB -0.407 68.442 68.868 -0.032 0.000 0.874 19 T HN 0.291 nan 8.240 nan 0.000 0.466 20 C N 1.112 120.333 119.300 -0.132 0.000 2.440 20 C HA 0.122 4.582 4.460 -0.000 0.000 0.278 20 C C 2.562 177.472 174.990 -0.135 0.000 1.295 20 C CA -0.231 58.694 59.018 -0.154 0.000 1.738 20 C CB -1.428 26.252 27.740 -0.100 0.000 1.987 20 C HN 0.424 nan 8.230 nan 0.000 0.492 21 L N 0.729 121.900 121.223 -0.086 0.000 2.083 21 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 21 L C 2.240 179.137 176.870 0.045 0.000 1.083 21 L CA 1.798 56.629 54.840 -0.014 0.000 0.752 21 L CB -0.598 41.442 42.059 -0.032 0.000 0.899 21 L HN 0.291 nan 8.230 nan 0.000 0.433 22 L N -1.404 119.745 121.223 -0.123 0.000 2.179 22 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 22 L C 2.384 178.810 176.870 -0.739 0.000 1.096 22 L CA 0.826 55.457 54.840 -0.348 0.000 0.779 22 L CB -0.317 41.412 42.059 -0.550 0.000 0.922 22 L HN 0.222 nan 8.230 nan 0.000 0.443 23 I N -1.034 119.118 120.570 -0.696 0.000 2.252 23 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 23 I C 2.380 178.311 176.117 -0.311 0.000 1.102 23 I CA 0.894 61.858 61.300 -0.559 0.000 1.385 23 I CB -0.146 37.622 38.000 -0.387 0.000 1.064 23 I HN -0.003 nan 8.210 nan 0.000 0.414 24 V N 0.548 120.359 119.914 -0.172 0.000 2.407 24 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 24 V C 2.196 178.290 176.094 -0.000 0.000 1.055 24 V CA 1.906 64.180 62.300 -0.044 0.000 1.049 24 V CB -0.618 31.233 31.823 0.046 0.000 0.662 24 V HN 0.406 nan 8.190 nan 0.000 0.455 25 F N 1.954 121.796 119.950 -0.179 0.000 2.149 25 F HA -0.110 4.417 4.527 -0.000 0.000 0.294 25 F C 2.658 178.291 175.800 -0.279 0.000 1.095 25 F CA 1.564 59.423 58.000 -0.235 0.000 1.276 25 F CB -0.612 38.072 39.000 -0.527 0.000 1.023 25 F HN 0.220 nan 8.300 nan 0.000 0.480 26 S N -0.538 114.792 115.700 -0.616 0.000 2.481 26 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 26 S C 1.777 176.072 174.600 -0.509 0.000 0.996 26 S CA 0.841 58.543 58.200 -0.830 0.000 0.942 26 S CB -0.401 62.130 63.200 -1.115 0.000 0.768 26 S HN 0.489 nan 8.310 nan 0.000 0.520 27 K N -0.047 120.157 120.400 -0.327 0.000 2.286 27 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 27 K C -0.037 176.491 176.600 -0.121 0.000 1.078 27 K CA 0.607 56.792 56.287 -0.171 0.000 0.957 27 K CB 0.204 32.629 32.500 -0.125 0.000 1.018 27 K HN 0.186 nan 8.250 nan 0.000 0.484 28 D N 0.871 121.207 120.400 -0.106 0.000 3.062 28 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 28 D C -0.847 175.452 176.300 -0.002 0.000 1.097 28 D CA 0.814 54.792 54.000 -0.037 0.000 0.858 28 D CB -0.818 39.962 40.800 -0.035 0.000 1.092 28 D HN 0.330 nan 8.370 nan 0.000 0.438 29 Q N -0.278 119.521 119.800 -0.002 0.000 2.426 29 Q HA 0.332 4.672 4.340 -0.000 0.000 0.278 29 Q C -1.251 174.784 176.000 0.059 0.000 1.007 29 Q CA -0.787 55.039 55.803 0.038 0.000 0.850 29 Q CB 1.215 29.964 28.738 0.019 0.000 1.427 29 Q HN 0.041 nan 8.270 nan 0.000 0.391 30 F N 4.723 124.657 119.950 -0.026 0.000 2.484 30 F HA 0.272 4.800 4.527 0.000 0.000 0.360 30 F C -1.351 174.433 175.800 -0.027 0.000 1.101 30 F CA -1.526 56.456 58.000 -0.029 0.000 1.251 30 F CB 0.888 39.876 39.000 -0.020 0.000 1.132 30 F HN 0.478 nan 8.300 nan 0.000 0.570 31 P HA -0.243 nan 4.420 nan 0.000 0.233 31 P C -0.537 176.603 177.300 -0.266 0.000 1.157 31 P CA 1.385 64.149 63.100 -0.561 0.000 0.764 31 P CB -0.324 30.926 31.700 -0.750 0.000 0.798 32 E N -2.729 117.439 120.200 -0.054 0.000 2.596 32 E HA -0.143 4.207 4.350 -0.000 0.000 0.272 32 E C 0.142 176.843 176.600 0.169 0.000 1.039 32 E CA 0.192 56.663 56.400 0.119 0.000 0.804 32 E CB -2.146 27.597 29.700 0.072 0.000 1.373 32 E HN 0.037 nan 8.360 nan 0.000 0.404 33 V N -2.703 117.385 119.914 0.290 0.000 2.956 33 V HA -0.330 3.790 4.120 -0.000 0.000 0.165 33 V C -0.161 176.066 176.094 0.221 0.000 0.450 33 V CA 2.130 64.618 62.300 0.312 0.000 1.165 33 V CB -1.907 30.055 31.823 0.231 0.000 1.346 33 V HN 0.552 nan 8.190 nan 0.000 1.106 34 Y N -0.291 120.009 120.300 -0.000 0.000 2.426 34 Y HA 0.641 5.191 4.550 -0.000 0.000 0.325 34 Y C -0.141 175.709 175.900 -0.083 0.000 0.989 34 Y CA -1.487 56.599 58.100 -0.023 0.000 1.284 34 Y CB 1.645 40.094 38.460 -0.019 0.000 1.104 34 Y HN -0.021 nan 8.280 nan 0.000 0.481 35 V N 9.760 129.407 119.914 -0.445 0.000 2.409 35 V HA 0.126 4.246 4.120 -0.000 0.000 0.270 35 V C -1.691 173.949 176.094 -0.757 0.000 1.019 35 V CA -0.857 61.151 62.300 -0.487 0.000 1.066 35 V CB -0.326 31.354 31.823 -0.238 0.000 1.021 35 V HN 0.696 nan 8.190 nan 0.000 0.476 36 P HA 0.359 nan 4.420 nan 0.000 0.293 36 P C 0.639 177.788 177.300 -0.251 0.000 1.298 36 P CA -0.222 62.576 63.100 -0.504 0.000 0.757 36 P CB 0.674 32.220 31.700 -0.257 0.000 1.262 37 T N -2.352 112.134 114.554 -0.114 0.000 3.105 37 T HA 0.152 4.502 4.350 -0.000 0.000 0.257 37 T C 0.093 174.800 174.700 0.012 0.000 0.949 37 T CA 0.132 62.209 62.100 -0.039 0.000 0.959 37 T CB 0.232 69.097 68.868 -0.005 0.000 1.205 37 T HN 0.059 nan 8.240 nan 0.000 0.496 38 V N 2.974 122.906 119.914 0.029 0.000 2.357 38 V HA 0.542 4.662 4.120 -0.000 0.000 0.284 38 V C -1.371 174.787 176.094 0.106 0.000 1.018 38 V CA -0.930 61.399 62.300 0.049 0.000 0.841 38 V CB 1.122 32.956 31.823 0.019 0.000 0.991 38 V HN 0.410 nan 8.190 nan 0.000 0.437 39 F N 4.410 124.336 119.950 -0.039 0.000 2.311 39 F HA 0.504 5.031 4.527 0.000 0.000 0.371 39 F C 0.544 176.331 175.800 -0.022 0.000 1.083 39 F CA -0.557 57.421 58.000 -0.037 0.000 1.113 39 F CB 0.651 39.625 39.000 -0.044 0.000 1.349 39 F HN 0.551 nan 8.300 nan 0.000 0.470 40 E N 3.128 123.087 120.200 -0.401 0.000 2.383 40 E HA 0.035 4.385 4.350 -0.000 0.000 0.264 40 E C -0.327 175.952 176.600 -0.536 0.000 1.050 40 E CA -0.408 55.773 56.400 -0.366 0.000 0.896 40 E CB 0.493 30.050 29.700 -0.238 0.000 0.982 40 E HN 0.553 nan 8.360 nan 0.000 0.424 41 N N 2.028 120.502 118.700 -0.378 0.000 2.374 41 N HA -0.080 4.660 4.740 -0.000 0.000 0.269 41 N C -1.206 174.179 175.510 -0.209 0.000 1.310 41 N CA 0.650 53.515 53.050 -0.308 0.000 0.877 41 N CB 0.011 38.236 38.487 -0.437 0.000 1.096 41 N HN 0.359 nan 8.380 nan 0.000 0.484 42 Y N 2.499 122.645 120.300 -0.257 0.000 2.334 42 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 42 Y C -0.632 175.276 175.900 0.013 0.000 0.960 42 Y CA -0.990 57.011 58.100 -0.165 0.000 1.164 42 Y CB 0.852 39.213 38.460 -0.164 0.000 1.155 42 Y HN 0.218 nan 8.280 nan 0.000 0.478 43 V N 6.628 126.442 119.914 -0.166 0.000 2.455 43 V HA 0.568 4.688 4.120 -0.000 0.000 0.273 43 V C 0.159 176.151 176.094 -0.171 0.000 1.045 43 V CA -0.069 62.184 62.300 -0.078 0.000 0.976 43 V CB 0.344 32.111 31.823 -0.092 0.000 0.993 43 V HN 0.862 nan 8.190 nan 0.000 0.475 44 A N 4.170 127.036 122.820 0.076 0.000 2.355 44 A HA 0.734 5.054 4.320 -0.000 0.000 0.324 44 A C -0.700 176.930 177.584 0.077 0.000 1.117 44 A CA -0.744 51.353 52.037 0.100 0.000 0.785 44 A CB 1.006 20.139 19.000 0.221 0.000 1.254 44 A HN 0.706 nan 8.150 nan 0.000 0.453 45 D N 1.914 122.333 120.400 0.032 0.000 2.485 45 D HA 0.375 5.015 4.640 -0.000 0.000 0.221 45 D C -0.550 175.800 176.300 0.084 0.000 1.112 45 D CA 0.503 54.527 54.000 0.041 0.000 0.911 45 D CB 0.690 41.492 40.800 0.004 0.000 1.019 45 D HN 0.472 nan 8.370 nan 0.000 0.516 46 I N 0.569 121.220 120.570 0.134 0.000 2.676 46 I HA 0.290 4.460 4.170 -0.000 0.000 0.309 46 I C -0.221 175.953 176.117 0.095 0.000 0.990 46 I CA -0.689 60.707 61.300 0.161 0.000 1.168 46 I CB 1.664 39.798 38.000 0.223 0.000 1.343 46 I HN 0.071 nan 8.210 nan 0.000 0.482 47 E N 6.271 126.522 120.200 0.085 0.000 2.460 47 E HA 0.377 4.727 4.350 -0.000 0.000 0.249 47 E C -1.769 174.861 176.600 0.050 0.000 0.962 47 E CA -0.567 55.868 56.400 0.057 0.000 0.787 47 E CB 1.438 31.167 29.700 0.048 0.000 1.341 47 E HN 0.428 nan 8.360 nan 0.000 0.407 48 V N 1.082 121.021 119.914 0.041 0.000 2.555 48 V HA 0.489 4.609 4.120 -0.000 0.000 0.302 48 V C 0.155 176.267 176.094 0.029 0.000 1.038 48 V CA -0.539 61.781 62.300 0.034 0.000 0.887 48 V CB 1.683 33.522 31.823 0.026 0.000 0.991 48 V HN 0.757 nan 8.190 nan 0.000 0.434 49 D N 2.721 123.138 120.400 0.029 0.000 2.882 49 D HA -0.187 4.453 4.640 -0.000 0.000 0.229 49 D C 0.981 177.295 176.300 0.025 0.000 1.167 49 D CA 1.650 55.666 54.000 0.027 0.000 0.759 49 D CB -1.220 39.597 40.800 0.029 0.000 1.088 49 D HN 2.116 nan 8.370 nan 0.000 0.425 50 G N 0.579 109.394 108.800 0.025 0.000 2.392 50 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.290 50 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.290 50 G C -0.211 174.703 174.900 0.022 0.000 1.032 50 G CA 0.664 45.777 45.100 0.023 0.000 1.269 50 G HN 0.431 nan 8.290 nan 0.000 0.511 51 K N 0.844 121.259 120.400 0.024 0.000 2.695 51 K HA 0.174 4.494 4.320 -0.000 0.000 0.255 51 K C -0.084 176.531 176.600 0.026 0.000 1.016 51 K CA -0.817 55.484 56.287 0.023 0.000 0.928 51 K CB 1.363 33.876 32.500 0.022 0.000 1.235 51 K HN 0.212 nan 8.250 nan 0.000 0.467 52 Q N 2.533 122.347 119.800 0.023 0.000 2.736 52 Q HA 0.061 4.401 4.340 -0.000 0.000 0.234 52 Q C 0.080 176.096 176.000 0.027 0.000 1.354 52 Q CA 0.214 56.032 55.803 0.025 0.000 0.891 52 Q CB -0.161 28.589 28.738 0.019 0.000 1.665 52 Q HN 0.318 nan 8.270 nan 0.000 0.563 53 V N 1.975 121.910 119.914 0.035 0.000 2.649 53 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 53 V C 0.749 176.871 176.094 0.047 0.000 1.055 53 V CA -0.127 62.195 62.300 0.038 0.000 1.023 53 V CB 1.093 32.941 31.823 0.041 0.000 0.992 53 V HN 0.496 nan 8.190 nan 0.000 0.480 54 E N 3.728 123.953 120.200 0.042 0.000 2.546 54 E HA 0.266 4.616 4.350 -0.000 0.000 0.227 54 E C -0.953 175.685 176.600 0.063 0.000 1.009 54 E CA -0.716 55.711 56.400 0.045 0.000 0.813 54 E CB 1.522 31.235 29.700 0.021 0.000 1.269 54 E HN 0.472 nan 8.360 nan 0.000 0.432 55 L N 2.201 123.480 121.223 0.094 0.000 2.360 55 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 55 L C -0.281 176.682 176.870 0.154 0.000 1.121 55 L CA -0.081 54.825 54.840 0.110 0.000 0.845 55 L CB 0.647 42.775 42.059 0.116 0.000 1.143 55 L HN 0.361 nan 8.230 nan 0.000 0.452 56 A N 6.510 129.426 122.820 0.160 0.000 2.331 56 A HA 0.633 4.953 4.320 -0.000 0.000 0.283 56 A C -0.727 177.053 177.584 0.327 0.000 1.142 56 A CA -0.516 51.665 52.037 0.240 0.000 0.812 56 A CB 0.174 19.342 19.000 0.280 0.000 1.074 56 A HN 0.751 nan 8.150 nan 0.000 0.497 57 L N 2.054 123.523 121.223 0.409 0.000 2.305 57 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 57 L C -1.295 175.914 176.870 0.564 0.000 1.013 57 L CA -0.320 54.796 54.840 0.459 0.000 0.819 57 L CB 1.297 43.644 42.059 0.480 0.000 1.227 57 L HN 0.725 nan 8.230 nan 0.000 0.417 58 W N 2.194 123.584 121.300 0.150 0.000 2.417 58 W HA 0.342 5.002 4.660 -0.000 0.000 0.315 58 W C -0.053 176.539 176.519 0.122 0.000 1.045 58 W CA -0.886 56.523 57.345 0.107 0.000 1.221 58 W CB 1.180 30.679 29.460 0.065 0.000 1.309 58 W HN 0.287 nan 8.180 nan 0.000 0.453 59 D N 1.249 121.822 120.400 0.289 0.000 2.210 59 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 59 D C 0.513 176.904 176.300 0.152 0.000 1.078 59 D CA -0.048 54.081 54.000 0.215 0.000 0.875 59 D CB 1.323 42.253 40.800 0.217 0.000 1.175 59 D HN 0.309 nan 8.370 nan 0.000 0.440 60 T N 0.599 115.225 114.554 0.121 0.000 3.256 60 T HA 0.560 4.910 4.350 -0.000 0.000 0.249 60 T C 0.229 174.978 174.700 0.081 0.000 0.975 60 T CA -0.823 61.331 62.100 0.090 0.000 1.011 60 T CB -0.029 68.887 68.868 0.081 0.000 1.127 60 T HN 0.349 nan 8.240 nan 0.000 0.543 61 A N 0.526 123.392 122.820 0.076 0.000 2.410 61 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 61 A C 1.612 179.243 177.584 0.077 0.000 1.232 61 A CA 0.218 52.298 52.037 0.071 0.000 0.893 61 A CB -1.015 18.022 19.000 0.062 0.000 1.131 61 A HN 1.565 nan 8.150 nan 0.000 0.530 62 G N 1.833 110.695 108.800 0.104 0.000 2.399 62 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 62 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 62 G C 0.666 175.684 174.900 0.196 0.000 1.096 62 G CA 0.161 45.339 45.100 0.131 0.000 0.650 62 G HN 1.420 nan 8.290 nan 0.000 0.512 63 Q N 0.885 120.786 119.800 0.168 0.000 3.034 63 Q HA 0.459 4.799 4.340 -0.000 0.000 0.249 63 Q C 0.569 176.736 176.000 0.278 0.000 1.282 63 Q CA 1.012 56.947 55.803 0.220 0.000 0.918 63 Q CB -0.239 28.560 28.738 0.102 0.000 1.772 63 Q HN 0.690 nan 8.270 nan 0.000 0.498 64 E N 0.324 120.706 120.200 0.303 0.000 2.603 64 E HA 0.029 4.379 4.350 -0.000 0.000 0.224 64 E C -0.106 176.575 176.600 0.135 0.000 0.896 64 E CA -0.029 56.540 56.400 0.281 0.000 1.224 64 E CB 0.752 30.626 29.700 0.289 0.000 1.206 64 E HN 0.430 nan 8.360 nan 0.000 0.576 65 D N 0.074 120.467 120.400 -0.010 0.000 2.424 65 D HA 0.067 4.707 4.640 -0.000 0.000 0.220 65 D C -0.706 175.244 176.300 -0.584 0.000 1.150 65 D CA 0.171 53.975 54.000 -0.326 0.000 0.831 65 D CB 0.399 40.912 40.800 -0.479 0.000 0.981 65 D HN 0.177 nan 8.370 nan 0.000 0.500 66 Y N 1.898 122.233 120.300 0.057 0.000 2.646 66 Y HA 0.101 4.651 4.550 0.000 0.000 0.334 66 Y C 1.312 177.242 175.900 0.050 0.000 1.004 66 Y CA -1.096 57.030 58.100 0.044 0.000 1.301 66 Y CB 0.955 39.436 38.460 0.035 0.000 1.093 66 Y HN -0.210 nan 8.280 nan 0.000 0.530 67 D N 1.235 121.710 120.400 0.125 0.000 2.127 67 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 67 D C 1.381 177.756 176.300 0.125 0.000 1.000 67 D CA 1.492 55.560 54.000 0.112 0.000 0.839 67 D CB 0.169 41.015 40.800 0.077 0.000 0.955 67 D HN 0.364 nan 8.370 nan 0.000 0.446 68 R N 0.100 120.666 120.500 0.111 0.000 2.275 68 R HA 0.225 4.565 4.340 -0.000 0.000 0.199 68 R C 2.528 178.840 176.300 0.019 0.000 0.989 68 R CA -0.064 56.079 56.100 0.072 0.000 1.016 68 R CB -0.305 30.040 30.300 0.076 0.000 0.918 68 R HN 0.373 nan 8.270 nan 0.000 0.473 69 L N 0.114 121.362 121.223 0.042 0.000 2.209 69 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 69 L C 2.339 179.163 176.870 -0.075 0.000 1.094 69 L CA 0.850 55.683 54.840 -0.011 0.000 0.790 69 L CB -0.216 41.840 42.059 -0.005 0.000 0.932 69 L HN 0.082 nan 8.230 nan 0.000 0.447 70 R N 0.343 120.798 120.500 -0.075 0.000 2.081 70 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 70 R C -0.447 175.521 176.300 -0.553 0.000 1.131 70 R CA 1.101 57.058 56.100 -0.238 0.000 0.960 70 R CB -1.774 28.473 30.300 -0.089 0.000 0.856 70 R HN 0.268 nan 8.270 nan 0.000 0.436 71 P HA -0.184 nan 4.420 nan 0.000 0.220 71 P C 0.894 178.000 177.300 -0.323 0.000 1.142 71 P CA 1.359 64.132 63.100 -0.545 0.000 0.801 71 P CB -0.100 31.198 31.700 -0.670 0.000 0.764 72 L N -2.056 119.030 121.223 -0.228 0.000 2.313 72 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 72 L C 1.842 178.690 176.870 -0.038 0.000 1.119 72 L CA 1.048 55.832 54.840 -0.094 0.000 0.809 72 L CB -0.564 41.465 42.059 -0.050 0.000 0.933 72 L HN -0.043 nan 8.230 nan 0.000 0.449 73 S N -1.452 114.157 115.700 -0.152 0.000 2.558 73 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 73 S C 1.369 175.869 174.600 -0.166 0.000 0.975 73 S CA 0.147 58.350 58.200 0.005 0.000 0.912 73 S CB -0.053 63.148 63.200 0.001 0.000 0.776 73 S HN 0.329 nan 8.310 nan 0.000 0.526 74 Y N 1.302 121.558 120.300 -0.073 0.000 2.503 74 Y HA 0.273 4.823 4.550 0.000 0.000 0.278 74 Y C -2.012 173.825 175.900 -0.106 0.000 1.111 74 Y CA -1.976 56.065 58.100 -0.099 0.000 1.270 74 Y CB -1.822 36.618 38.460 -0.034 0.000 1.063 74 Y HN 0.148 nan 8.280 nan 0.000 0.548 75 P HA 0.011 nan 4.420 nan 0.000 0.269 75 P C 0.261 177.538 177.300 -0.039 0.000 1.215 75 P CA 0.552 63.670 63.100 0.029 0.000 0.780 75 P CB 0.408 32.128 31.700 0.034 0.000 0.898 76 D N -1.114 119.274 120.400 -0.021 0.000 2.911 76 D HA -0.128 4.512 4.640 -0.000 0.000 0.227 76 D C -0.535 175.718 176.300 -0.078 0.000 1.164 76 D CA 1.190 55.166 54.000 -0.039 0.000 0.782 76 D CB -1.145 39.636 40.800 -0.032 0.000 1.094 76 D HN 0.336 nan 8.370 nan 0.000 0.425 77 T N 0.242 114.748 114.554 -0.080 0.000 2.889 77 T HA 0.227 4.577 4.350 -0.000 0.000 0.291 77 T C 1.133 175.793 174.700 -0.067 0.000 0.995 77 T CA -0.353 61.682 62.100 -0.108 0.000 1.092 77 T CB 1.270 70.083 68.868 -0.093 0.000 0.954 77 T HN -0.027 nan 8.240 nan 0.000 0.506 78 D N 0.634 120.991 120.400 -0.071 0.000 2.474 78 D HA 0.286 4.926 4.640 -0.000 0.000 0.213 78 D C 0.022 176.292 176.300 -0.051 0.000 1.120 78 D CA 0.210 54.181 54.000 -0.048 0.000 0.836 78 D CB 1.154 41.928 40.800 -0.043 0.000 1.019 78 D HN 0.244 nan 8.370 nan 0.000 0.507 79 V N 0.950 120.830 119.914 -0.058 0.000 3.108 79 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 79 V C -2.122 173.946 176.094 -0.044 0.000 1.436 79 V CA -0.692 61.572 62.300 -0.060 0.000 1.001 79 V CB 2.741 34.513 31.823 -0.085 0.000 1.141 79 V HN -0.076 nan 8.190 nan 0.000 0.443 80 I N 6.327 126.875 120.570 -0.036 0.000 2.468 80 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 80 I C -0.324 175.775 176.117 -0.030 0.000 1.039 80 I CA -0.470 60.816 61.300 -0.023 0.000 1.074 80 I CB 1.998 39.981 38.000 -0.028 0.000 1.228 80 I HN 0.464 nan 8.210 nan 0.000 0.436 81 L N 7.025 128.228 121.223 -0.033 0.000 2.480 81 L HA 0.292 4.632 4.340 -0.000 0.000 0.243 81 L C 0.581 177.409 176.870 -0.069 0.000 1.315 81 L CA -0.069 54.730 54.840 -0.067 0.000 1.231 81 L CB -0.089 41.913 42.059 -0.094 0.000 1.444 81 L HN 0.629 nan 8.230 nan 0.000 0.409 82 M N 2.695 122.266 119.600 -0.049 0.000 2.248 82 M HA 0.229 4.709 4.480 -0.000 0.000 0.345 82 M C -0.243 176.048 176.300 -0.016 0.000 1.243 82 M CA 0.319 55.579 55.300 -0.067 0.000 1.090 82 M CB 0.260 32.855 32.600 -0.007 0.000 1.683 82 M HN 0.648 nan 8.290 nan 0.000 0.450 83 C N 3.606 122.884 119.300 -0.037 0.000 3.318 83 C HA 0.942 5.402 4.460 -0.000 0.000 0.322 83 C C -1.119 173.981 174.990 0.183 0.000 1.398 83 C CA -1.210 57.848 59.018 0.068 0.000 1.339 83 C CB 1.116 28.810 27.740 -0.077 0.000 1.668 83 C HN 1.028 nan 8.230 nan 0.000 0.462 84 F N -0.732 119.222 119.950 0.007 0.000 2.645 84 F HA 0.805 5.331 4.527 -0.000 0.000 0.310 84 F C -0.498 175.327 175.800 0.043 0.000 1.102 84 F CA -0.890 57.138 58.000 0.047 0.000 0.952 84 F CB 0.988 40.043 39.000 0.091 0.000 1.326 84 F HN 0.788 nan 8.300 nan 0.000 0.456 85 S N 1.873 117.596 115.700 0.039 0.000 2.537 85 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 85 S C 1.221 175.798 174.600 -0.039 0.000 1.272 85 S CA -0.737 57.424 58.200 -0.066 0.000 1.050 85 S CB 0.376 63.594 63.200 0.030 0.000 0.961 85 S HN 0.629 nan 8.310 nan 0.000 0.496 86 I N 3.171 123.665 120.570 -0.126 0.000 2.286 86 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 86 I C 1.622 177.779 176.117 0.068 0.000 1.115 86 I CA 1.317 62.611 61.300 -0.009 0.000 1.392 86 I CB -1.070 36.909 38.000 -0.035 0.000 1.065 86 I HN 0.733 nan 8.210 nan 0.000 0.418 87 D N -0.322 120.104 120.400 0.044 0.000 2.346 87 D HA -0.044 4.596 4.640 -0.000 0.000 0.248 87 D C 0.531 176.875 176.300 0.072 0.000 1.173 87 D CA 0.179 54.211 54.000 0.053 0.000 0.878 87 D CB -0.209 40.615 40.800 0.040 0.000 0.919 87 D HN 0.065 nan 8.370 nan 0.000 0.513 88 S N 0.285 116.049 115.700 0.107 0.000 2.417 88 S HA 0.252 4.722 4.470 -0.000 0.000 0.189 88 S C -2.331 172.360 174.600 0.152 0.000 1.005 88 S CA -0.909 57.360 58.200 0.115 0.000 1.116 88 S CB 1.136 64.405 63.200 0.116 0.000 1.343 88 S HN -0.155 nan 8.310 nan 0.000 0.406 89 P HA -0.020 nan 4.420 nan 0.000 0.225 89 P C 0.555 177.896 177.300 0.067 0.000 1.148 89 P CA 0.958 64.115 63.100 0.095 0.000 0.779 89 P CB 0.044 31.778 31.700 0.058 0.000 0.780 90 D N -0.309 120.134 120.400 0.072 0.000 2.310 90 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 90 D C 2.066 178.422 176.300 0.093 0.000 0.965 90 D CA 1.383 55.420 54.000 0.061 0.000 0.879 90 D CB -0.348 40.486 40.800 0.056 0.000 0.921 90 D HN 0.278 nan 8.370 nan 0.000 0.510 91 S N -0.527 115.265 115.700 0.152 0.000 2.478 91 S HA 0.014 4.484 4.470 -0.000 0.000 0.222 91 S C 1.802 176.502 174.600 0.167 0.000 1.008 91 S CA -0.164 58.175 58.200 0.232 0.000 0.928 91 S CB -0.266 63.121 63.200 0.311 0.000 0.781 91 S HN 0.291 nan 8.310 nan 0.000 0.518 92 L N 1.257 122.487 121.223 0.012 0.000 2.291 92 L HA 0.142 4.482 4.340 -0.000 0.000 0.214 92 L C 2.411 179.163 176.870 -0.196 0.000 1.120 92 L CA 1.410 56.025 54.840 -0.377 0.000 0.799 92 L CB -0.221 41.615 42.059 -0.372 0.000 0.925 92 L HN 0.318 nan 8.230 nan 0.000 0.446 93 E N 0.134 120.295 120.200 -0.065 0.000 2.152 93 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 93 E C 1.559 178.135 176.600 -0.041 0.000 0.983 93 E CA 1.258 57.629 56.400 -0.050 0.000 0.818 93 E CB -0.036 29.649 29.700 -0.026 0.000 0.758 93 E HN 0.430 nan 8.360 nan 0.000 0.467 94 N N 0.076 118.778 118.700 0.004 0.000 2.412 94 N HA 0.023 4.763 4.740 -0.000 0.000 0.184 94 N C 1.155 176.706 175.510 0.070 0.000 1.101 94 N CA 0.228 53.255 53.050 -0.038 0.000 0.881 94 N CB 0.131 38.581 38.487 -0.061 0.000 0.969 94 N HN 0.224 nan 8.380 nan 0.000 0.459 95 I N 1.593 122.255 120.570 0.153 0.000 2.179 95 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 95 I C -0.722 175.466 176.117 0.118 0.000 1.088 95 I CA 1.406 62.836 61.300 0.218 0.000 1.357 95 I CB -2.063 35.945 38.000 0.014 0.000 1.051 95 I HN 0.049 nan 8.210 nan 0.000 0.409 96 P HA -0.004 nan 4.420 nan 0.000 0.245 96 P C 1.283 178.570 177.300 -0.021 0.000 1.203 96 P CA 0.964 64.063 63.100 -0.001 0.000 0.792 96 P CB 0.505 32.185 31.700 -0.033 0.000 0.997 97 E N 0.873 121.042 120.200 -0.051 0.000 2.065 97 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 97 E C 2.090 178.607 176.600 -0.138 0.000 0.960 97 E CA 1.156 57.502 56.400 -0.090 0.000 0.824 97 E CB -0.209 29.429 29.700 -0.103 0.000 0.793 97 E HN -0.034 nan 8.360 nan 0.000 0.459 98 K N -1.490 118.754 120.400 -0.259 0.000 2.262 98 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 98 K C 1.915 178.344 176.600 -0.285 0.000 1.058 98 K CA 0.405 56.450 56.287 -0.404 0.000 0.974 98 K CB -0.114 31.923 32.500 -0.771 0.000 0.910 98 K HN 0.117 nan 8.250 nan 0.000 0.484 99 W N 0.812 122.140 121.300 0.047 0.000 2.463 99 W HA -0.040 4.619 4.660 -0.000 0.000 0.316 99 W C 2.302 178.845 176.519 0.040 0.000 1.170 99 W CA 0.754 58.136 57.345 0.062 0.000 1.355 99 W CB -0.812 28.688 29.460 0.067 0.000 1.159 99 W HN -0.040 nan 8.180 nan 0.000 0.487 100 T N 1.157 115.861 114.554 0.251 0.000 2.624 100 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 100 T C -0.670 174.082 174.700 0.086 0.000 1.041 100 T CA 2.361 64.541 62.100 0.134 0.000 1.159 100 T CB -1.744 67.174 68.868 0.083 0.000 0.863 100 T HN -0.049 nan 8.240 nan 0.000 0.434 101 P HA -0.059 nan 4.420 nan 0.000 0.216 101 P C 1.407 178.724 177.300 0.029 0.000 1.150 101 P CA 1.118 64.228 63.100 0.016 0.000 0.837 101 P CB -0.030 31.660 31.700 -0.017 0.000 0.786 102 E N -0.382 119.872 120.200 0.089 0.000 2.072 102 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 102 E C 1.826 178.544 176.600 0.197 0.000 0.985 102 E CA 0.983 57.492 56.400 0.182 0.000 0.801 102 E CB -0.386 29.496 29.700 0.302 0.000 0.750 102 E HN -0.085 nan 8.360 nan 0.000 0.452 103 V N 1.497 121.488 119.914 0.128 0.000 2.237 103 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 103 V C 2.145 178.235 176.094 -0.007 0.000 1.046 103 V CA 2.103 64.403 62.300 0.000 0.000 1.007 103 V CB -0.378 31.442 31.823 -0.006 0.000 0.638 103 V HN 0.244 nan 8.190 nan 0.000 0.445 104 K N -1.006 119.401 120.400 0.012 0.000 2.515 104 K HA -0.179 4.141 4.320 -0.000 0.000 0.196 104 K C 1.927 178.517 176.600 -0.016 0.000 1.038 104 K CA 1.026 57.311 56.287 -0.003 0.000 0.967 104 K CB -0.178 32.327 32.500 0.008 0.000 0.780 104 K HN 0.600 nan 8.250 nan 0.000 0.483 105 H N -0.505 118.466 119.070 -0.166 0.000 2.370 105 H HA 0.027 4.583 4.556 -0.000 0.000 0.304 105 H C 1.178 176.312 175.328 -0.323 0.000 1.055 105 H CA 1.300 57.161 56.048 -0.310 0.000 1.373 105 H CB 0.135 29.576 29.762 -0.534 0.000 1.423 105 H HN 0.031 nan 8.280 nan 0.000 0.533 106 F N -0.742 119.193 119.950 -0.025 0.000 2.710 106 F HA 0.166 4.693 4.527 -0.000 0.000 0.298 106 F C 0.681 176.426 175.800 -0.092 0.000 1.137 106 F CA 0.160 58.125 58.000 -0.057 0.000 1.444 106 F CB 0.198 39.250 39.000 0.085 0.000 1.111 106 F HN 0.122 nan 8.300 nan 0.000 0.580 107 C N 1.699 121.007 119.300 0.012 0.000 3.445 107 C HA 0.370 4.830 4.460 -0.000 0.000 0.213 107 C C -2.461 172.509 174.990 -0.033 0.000 1.319 107 C CA -1.720 57.286 59.018 -0.021 0.000 1.402 107 C CB -0.476 27.229 27.740 -0.058 0.000 1.819 107 C HN -0.064 nan 8.230 nan 0.000 0.491 108 P HA 0.240 nan 4.420 nan 0.000 0.281 108 P C 0.516 177.806 177.300 -0.017 0.000 1.252 108 P CA 0.609 63.686 63.100 -0.038 0.000 0.778 108 P CB 0.375 32.040 31.700 -0.057 0.000 0.895 109 N N -1.118 117.578 118.700 -0.007 0.000 2.815 109 N HA -0.130 4.610 4.740 -0.000 0.000 0.247 109 N C -0.647 174.874 175.510 0.018 0.000 1.030 109 N CA 0.519 53.572 53.050 0.006 0.000 0.881 109 N CB -1.178 37.311 38.487 0.003 0.000 1.134 109 N HN 0.221 nan 8.380 nan 0.000 0.582 110 V N 2.606 122.527 119.914 0.012 0.000 2.439 110 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 110 V C -1.408 174.705 176.094 0.031 0.000 1.039 110 V CA -1.045 61.265 62.300 0.016 0.000 0.913 110 V CB 1.533 33.353 31.823 -0.006 0.000 0.983 110 V HN -0.008 nan 8.190 nan 0.000 0.460 111 P HA 0.312 nan 4.420 nan 0.000 0.270 111 P C -0.950 176.389 177.300 0.065 0.000 1.223 111 P CA -0.001 63.167 63.100 0.113 0.000 0.785 111 P CB 0.921 32.729 31.700 0.180 0.000 0.923 112 I N 1.172 121.803 120.570 0.103 0.000 2.533 112 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 112 I C -0.068 176.109 176.117 0.100 0.000 1.056 112 I CA -0.896 60.445 61.300 0.069 0.000 1.057 112 I CB 2.096 40.136 38.000 0.068 0.000 1.240 112 I HN 0.070 nan 8.210 nan 0.000 0.423 113 I N 6.294 126.890 120.570 0.044 0.000 2.382 113 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 113 I C -0.439 175.706 176.117 0.047 0.000 1.007 113 I CA -0.649 60.676 61.300 0.042 0.000 1.142 113 I CB 1.544 39.509 38.000 -0.058 0.000 1.289 113 I HN 0.373 nan 8.210 nan 0.000 0.453 114 L N 8.620 129.922 121.223 0.132 0.000 2.380 114 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 114 L C -0.337 176.610 176.870 0.129 0.000 1.138 114 L CA 0.279 55.247 54.840 0.213 0.000 0.832 114 L CB 1.230 43.512 42.059 0.371 0.000 1.124 114 L HN 0.308 nan 8.230 nan 0.000 0.454 115 V N 3.732 123.679 119.914 0.055 0.000 2.789 115 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 115 V C 0.290 176.226 176.094 -0.263 0.000 1.073 115 V CA -0.518 61.678 62.300 -0.173 0.000 0.921 115 V CB 1.722 33.398 31.823 -0.244 0.000 1.009 115 V HN 0.900 nan 8.190 nan 0.000 0.426 116 G N 2.167 110.723 108.800 -0.408 0.000 2.547 116 G HA2 0.484 4.444 3.960 -0.000 0.000 0.327 116 G HA3 0.484 4.444 3.960 -0.000 0.000 0.327 116 G C -0.467 174.194 174.900 -0.399 0.000 1.118 116 G CA -0.405 44.345 45.100 -0.583 0.000 1.022 116 G HN 0.643 nan 8.290 nan 0.000 0.464 117 N N 1.113 119.586 118.700 -0.378 0.000 2.483 117 N HA 0.307 5.047 4.740 -0.000 0.000 0.269 117 N C 0.224 175.639 175.510 -0.158 0.000 1.209 117 N CA -0.278 52.638 53.050 -0.224 0.000 0.969 117 N CB 0.715 39.098 38.487 -0.173 0.000 1.173 117 N HN 0.507 nan 8.380 nan 0.000 0.475 118 K N 0.035 120.375 120.400 -0.100 0.000 3.419 118 K HA -0.257 4.063 4.320 -0.000 0.000 0.272 118 K C 0.378 176.945 176.600 -0.055 0.000 0.973 118 K CA 0.522 56.775 56.287 -0.056 0.000 0.749 118 K CB -1.133 31.348 32.500 -0.031 0.000 1.403 118 K HN 0.726 nan 8.250 nan 0.000 0.456 119 K N 0.231 120.592 120.400 -0.064 0.000 2.147 119 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 119 K C 1.409 177.994 176.600 -0.025 0.000 1.049 119 K CA 1.824 58.084 56.287 -0.046 0.000 0.936 119 K CB -0.055 32.413 32.500 -0.053 0.000 0.722 119 K HN 0.445 nan 8.250 nan 0.000 0.446 120 D N 1.619 122.004 120.400 -0.025 0.000 2.178 120 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 120 D C 1.652 177.948 176.300 -0.007 0.000 0.980 120 D CA 0.859 54.848 54.000 -0.018 0.000 0.842 120 D CB -0.185 40.599 40.800 -0.027 0.000 0.948 120 D HN 0.201 nan 8.370 nan 0.000 0.472 121 L N 0.404 121.625 121.223 -0.002 0.000 2.610 121 L HA 0.114 4.454 4.340 -0.000 0.000 0.232 121 L C 2.472 179.353 176.870 0.018 0.000 1.149 121 L CA 0.436 55.284 54.840 0.014 0.000 0.872 121 L CB -0.968 41.102 42.059 0.020 0.000 0.992 121 L HN 0.045 nan 8.230 nan 0.000 0.447 122 R N -0.045 120.462 120.500 0.011 0.000 2.062 122 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 122 R C 1.780 178.090 176.300 0.018 0.000 1.128 122 R CA 1.634 57.745 56.100 0.018 0.000 0.960 122 R CB 0.015 30.325 30.300 0.017 0.000 0.855 122 R HN 0.419 nan 8.270 nan 0.000 0.432 123 N N 0.397 119.104 118.700 0.012 0.000 2.331 123 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 123 N C -0.050 175.470 175.510 0.017 0.000 1.019 123 N CA 0.540 53.598 53.050 0.012 0.000 0.881 123 N CB -0.054 38.437 38.487 0.005 0.000 0.972 123 N HN 0.160 nan 8.380 nan 0.000 0.435 124 D N 0.803 121.216 120.400 0.022 0.000 2.450 124 D HA -0.057 4.583 4.640 -0.000 0.000 0.247 124 D C 0.858 177.186 176.300 0.048 0.000 1.162 124 D CA 0.022 54.044 54.000 0.036 0.000 0.879 124 D CB 0.722 41.549 40.800 0.045 0.000 1.163 124 D HN 0.341 nan 8.370 nan 0.000 0.472 125 E N 2.317 122.549 120.200 0.052 0.000 2.204 125 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 125 E C 1.387 178.023 176.600 0.060 0.000 0.989 125 E CA 0.950 57.378 56.400 0.046 0.000 0.824 125 E CB -0.266 29.458 29.700 0.040 0.000 0.756 125 E HN 0.648 nan 8.360 nan 0.000 0.477 126 H N 0.965 120.038 119.070 0.005 0.000 2.457 126 H HA -0.038 4.518 4.556 -0.000 0.000 0.294 126 H C 1.861 177.195 175.328 0.011 0.000 1.064 126 H CA 2.076 58.129 56.048 0.007 0.000 1.330 126 H CB 0.130 29.896 29.762 0.007 0.000 1.395 126 H HN 0.368 nan 8.280 nan 0.000 0.541 127 T N -3.015 111.563 114.554 0.041 0.000 3.060 127 T HA 0.138 4.488 4.350 -0.000 0.000 0.249 127 T C 1.889 176.579 174.700 -0.015 0.000 1.079 127 T CA -0.185 61.918 62.100 0.005 0.000 1.013 127 T CB 0.164 69.063 68.868 0.052 0.000 0.975 127 T HN 0.233 nan 8.240 nan 0.000 0.518 128 R N 0.731 121.223 120.500 -0.015 0.000 2.090 128 R HA 0.267 4.607 4.340 -0.000 0.000 0.219 128 R C 2.739 179.021 176.300 -0.031 0.000 1.100 128 R CA 0.601 56.694 56.100 -0.012 0.000 0.991 128 R CB -0.006 30.294 30.300 0.001 0.000 0.893 128 R HN 0.328 nan 8.270 nan 0.000 0.443 129 R N 0.488 120.955 120.500 -0.055 0.000 2.115 129 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 129 R C 2.087 178.336 176.300 -0.084 0.000 1.100 129 R CA 0.993 57.054 56.100 -0.064 0.000 0.980 129 R CB -0.066 30.191 30.300 -0.072 0.000 0.875 129 R HN 0.317 nan 8.270 nan 0.000 0.445 130 E N 1.113 121.237 120.200 -0.126 0.000 2.072 130 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 130 E C 1.870 178.439 176.600 -0.051 0.000 0.985 130 E CA 0.835 57.168 56.400 -0.112 0.000 0.801 130 E CB 0.103 29.713 29.700 -0.149 0.000 0.750 130 E HN 0.271 nan 8.360 nan 0.000 0.452 131 L N 0.223 121.426 121.223 -0.034 0.000 2.109 131 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 131 L C 2.576 179.441 176.870 -0.009 0.000 1.086 131 L CA 0.819 55.653 54.840 -0.010 0.000 0.760 131 L CB -0.299 41.763 42.059 0.004 0.000 0.910 131 L HN 0.181 nan 8.230 nan 0.000 0.437 132 A N 0.197 123.008 122.820 -0.015 0.000 2.019 132 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 132 A C 2.246 179.824 177.584 -0.010 0.000 1.164 132 A CA 1.587 53.618 52.037 -0.010 0.000 0.644 132 A CB -0.308 18.684 19.000 -0.013 0.000 0.805 132 A HN 0.335 nan 8.150 nan 0.000 0.449 133 K N -0.586 119.805 120.400 -0.016 0.000 2.032 133 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 133 K C 1.648 178.244 176.600 -0.006 0.000 1.048 133 K CA 1.731 58.011 56.287 -0.012 0.000 0.927 133 K CB -0.278 32.212 32.500 -0.017 0.000 0.712 133 K HN 0.486 nan 8.250 nan 0.000 0.441 134 M N 1.120 120.717 119.600 -0.004 0.000 2.682 134 M HA 0.023 4.503 4.480 -0.000 0.000 0.235 134 M C -0.497 175.804 176.300 0.002 0.000 1.114 134 M CA 0.554 55.855 55.300 0.001 0.000 1.053 134 M CB 0.149 32.752 32.600 0.005 0.000 1.599 134 M HN -0.005 nan 8.290 nan 0.000 0.520 135 K N 1.270 121.670 120.400 0.000 0.000 3.096 135 K HA -0.175 4.145 4.320 -0.000 0.000 0.266 135 K C -0.555 176.047 176.600 0.003 0.000 1.043 135 K CA 0.847 57.134 56.287 0.001 0.000 0.758 135 K CB -1.932 30.567 32.500 -0.000 0.000 1.260 135 K HN 0.584 nan 8.250 nan 0.000 0.481 136 Q N -0.358 119.446 119.800 0.006 0.000 3.022 136 Q HA 0.598 4.938 4.340 -0.000 0.000 0.313 136 Q C -0.475 175.533 176.000 0.013 0.000 1.018 136 Q CA -1.066 54.743 55.803 0.011 0.000 0.799 136 Q CB 2.095 30.843 28.738 0.017 0.000 1.498 136 Q HN 0.351 nan 8.270 nan 0.000 0.494 137 E N -0.956 119.257 120.200 0.021 0.000 2.407 137 E HA 0.455 4.805 4.350 -0.000 0.000 0.279 137 E C -2.882 173.741 176.600 0.037 0.000 1.012 137 E CA -2.177 54.237 56.400 0.023 0.000 0.800 137 E CB 1.175 30.887 29.700 0.018 0.000 1.276 137 E HN 0.163 nan 8.360 nan 0.000 0.452 138 P HA 0.030 nan 4.420 nan 0.000 0.265 138 P C -0.377 176.964 177.300 0.069 0.000 1.193 138 P CA -0.337 62.796 63.100 0.055 0.000 0.765 138 P CB 0.495 32.221 31.700 0.043 0.000 0.823 139 V N 4.862 124.840 119.914 0.106 0.000 2.450 139 V HA -0.031 4.089 4.120 -0.000 0.000 0.281 139 V C 1.122 177.287 176.094 0.117 0.000 1.019 139 V CA 0.297 62.674 62.300 0.128 0.000 1.062 139 V CB -0.590 31.375 31.823 0.237 0.000 0.979 139 V HN 0.496 nan 8.190 nan 0.000 0.477 140 K N 6.635 127.084 120.400 0.081 0.000 2.230 140 K HA 0.177 4.497 4.320 -0.000 0.000 0.253 140 K C -1.464 175.192 176.600 0.094 0.000 1.008 140 K CA -1.175 55.155 56.287 0.072 0.000 0.910 140 K CB 0.335 32.861 32.500 0.044 0.000 0.994 140 K HN 0.331 nan 8.250 nan 0.000 0.495 141 P HA -0.105 nan 4.420 nan 0.000 0.219 141 P C 0.081 177.412 177.300 0.052 0.000 1.150 141 P CA 1.181 64.366 63.100 0.142 0.000 0.814 141 P CB 0.208 31.998 31.700 0.150 0.000 0.787 142 E N -0.376 119.841 120.200 0.028 0.000 2.516 142 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 142 E C 1.314 177.893 176.600 -0.035 0.000 1.069 142 E CA 0.396 56.792 56.400 -0.007 0.000 0.876 142 E CB -0.159 29.544 29.700 0.004 0.000 0.843 142 E HN 0.488 nan 8.360 nan 0.000 0.530 143 E N -0.621 119.558 120.200 -0.036 0.000 2.244 143 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 143 E C 2.094 178.613 176.600 -0.135 0.000 0.939 143 E CA 0.394 56.758 56.400 -0.060 0.000 0.884 143 E CB 0.210 29.899 29.700 -0.020 0.000 0.850 143 E HN 0.215 nan 8.360 nan 0.000 0.481 144 G N 1.688 110.386 108.800 -0.172 0.000 2.408 144 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 144 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 144 G C 1.593 175.996 174.900 -0.829 0.000 1.150 144 G CA 0.306 45.147 45.100 -0.432 0.000 0.776 144 G HN 0.034 nan 8.290 nan 0.000 0.542 145 R N 0.534 120.635 120.500 -0.665 0.000 2.073 145 R HA -0.044 4.295 4.340 -0.000 0.000 0.234 145 R C 2.213 178.380 176.300 -0.222 0.000 1.134 145 R CA 1.604 57.464 56.100 -0.400 0.000 0.952 145 R CB -0.337 29.880 30.300 -0.138 0.000 0.850 145 R HN 0.237 nan 8.270 nan 0.000 0.433 146 D N 0.176 120.473 120.400 -0.172 0.000 2.178 146 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 146 D C 1.656 177.885 176.300 -0.117 0.000 0.980 146 D CA 1.030 54.963 54.000 -0.113 0.000 0.842 146 D CB -0.058 40.690 40.800 -0.088 0.000 0.948 146 D HN 0.054 nan 8.370 nan 0.000 0.472 147 M N 0.627 120.128 119.600 -0.164 0.000 2.123 147 M HA 0.052 4.532 4.480 -0.000 0.000 0.263 147 M C 1.900 178.139 176.300 -0.101 0.000 1.069 147 M CA 1.210 56.421 55.300 -0.147 0.000 1.133 147 M CB -0.412 32.060 32.600 -0.214 0.000 1.356 147 M HN -0.007 nan 8.290 nan 0.000 0.415 148 A N 0.187 122.938 122.820 -0.114 0.000 1.877 148 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 148 A C 1.997 179.576 177.584 -0.008 0.000 1.186 148 A CA 2.214 54.241 52.037 -0.017 0.000 0.620 148 A CB -1.293 17.729 19.000 0.037 0.000 0.822 148 A HN 0.747 nan 8.150 nan 0.000 0.443 149 N N -0.959 117.720 118.700 -0.034 0.000 2.025 149 N HA -0.218 4.522 4.740 -0.000 0.000 0.194 149 N C 2.134 177.629 175.510 -0.025 0.000 1.044 149 N CA 1.335 54.370 53.050 -0.026 0.000 0.851 149 N CB -0.250 38.215 38.487 -0.035 0.000 1.036 149 N HN 0.464 nan 8.380 nan 0.000 0.422 150 R N 1.603 122.081 120.500 -0.037 0.000 2.096 150 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 150 R C 2.344 178.631 176.300 -0.021 0.000 1.139 150 R CA 1.587 57.667 56.100 -0.033 0.000 0.952 150 R CB -0.344 29.929 30.300 -0.045 0.000 0.854 150 R HN 0.421 nan 8.270 nan 0.000 0.436 151 I N -3.458 117.104 120.570 -0.014 0.000 2.716 151 I HA 0.232 4.402 4.170 -0.000 0.000 0.259 151 I C 0.704 176.828 176.117 0.012 0.000 1.172 151 I CA 0.927 62.229 61.300 0.003 0.000 1.478 151 I CB 0.120 38.131 38.000 0.018 0.000 1.104 151 I HN 0.284 nan 8.210 nan 0.000 0.439 152 G N 2.190 110.996 108.800 0.011 0.000 2.638 152 G HA2 0.009 3.969 3.960 -0.000 0.000 0.269 152 G HA3 0.009 3.969 3.960 -0.000 0.000 0.269 152 G C 0.029 174.949 174.900 0.035 0.000 1.141 152 G CA -0.073 45.034 45.100 0.012 0.000 1.081 152 G HN 0.897 nan 8.290 nan 0.000 0.527 153 A N 0.031 122.886 122.820 0.057 0.000 2.271 153 A HA 0.810 5.130 4.320 -0.000 0.000 0.288 153 A C 1.054 178.712 177.584 0.122 0.000 1.094 153 A CA 0.317 52.418 52.037 0.105 0.000 0.828 153 A CB 0.597 19.677 19.000 0.133 0.000 1.091 153 A HN 1.178 nan 8.150 nan 0.000 0.493 154 F N 0.941 120.904 119.950 0.022 0.000 2.134 154 F HA 0.226 4.753 4.527 -0.000 0.000 0.299 154 F C 1.185 176.998 175.800 0.022 0.000 1.097 154 F CA 1.870 59.879 58.000 0.014 0.000 1.264 154 F CB 0.045 39.047 39.000 0.003 0.000 1.001 154 F HN 0.742 nan 8.300 nan 0.000 0.479 155 G N -1.727 107.255 108.800 0.304 0.000 2.657 155 G HA2 0.281 4.241 3.960 -0.000 0.000 0.303 155 G HA3 0.281 4.241 3.960 -0.000 0.000 0.303 155 G C -2.324 172.690 174.900 0.190 0.000 1.457 155 G CA -0.688 44.541 45.100 0.216 0.000 0.982 155 G HN 0.045 nan 8.290 nan 0.000 0.583 156 Y N 3.876 124.211 120.300 0.057 0.000 2.316 156 Y HA 0.775 5.325 4.550 -0.000 0.000 0.331 156 Y C 0.043 175.953 175.900 0.017 0.000 1.083 156 Y CA -0.739 57.388 58.100 0.045 0.000 1.206 156 Y CB 0.833 39.327 38.460 0.055 0.000 1.195 156 Y HN 0.439 nan 8.280 nan 0.000 0.497 157 M N 4.754 123.937 119.600 -0.694 0.000 2.631 157 M HA 0.428 4.907 4.480 -0.000 0.000 0.288 157 M C -1.261 174.577 176.300 -0.769 0.000 1.260 157 M CA -0.726 54.208 55.300 -0.611 0.000 0.842 157 M CB 2.570 34.971 32.600 -0.331 0.000 1.743 157 M HN 0.652 nan 8.290 nan 0.000 0.461 158 E N 0.567 120.475 120.200 -0.487 0.000 2.340 158 E HA 0.705 5.055 4.350 -0.000 0.000 0.273 158 E C -1.334 175.125 176.600 -0.235 0.000 0.891 158 E CA -0.707 55.478 56.400 -0.359 0.000 0.757 158 E CB 2.925 32.469 29.700 -0.260 0.000 1.231 158 E HN 0.924 nan 8.360 nan 0.000 0.439 159 C N -0.446 118.734 119.300 -0.201 0.000 3.293 159 C HA 0.888 5.348 4.460 -0.000 0.000 0.362 159 C C -0.989 173.935 174.990 -0.109 0.000 1.539 159 C CA -0.797 58.135 59.018 -0.144 0.000 1.201 159 C CB 1.351 28.995 27.740 -0.160 0.000 1.770 159 C HN 0.632 nan 8.230 nan 0.000 0.440 160 S N -0.898 114.760 115.700 -0.068 0.000 2.543 160 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 160 S C 0.447 175.047 174.600 0.001 0.000 1.148 160 S CA 0.353 58.529 58.200 -0.040 0.000 0.914 160 S CB 1.616 64.796 63.200 -0.033 0.000 1.096 160 S HN 2.210 nan 8.310 nan 0.000 0.471 161 A N 4.381 127.218 122.820 0.028 0.000 2.015 161 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 161 A C 1.865 179.569 177.584 0.200 0.000 1.163 161 A CA 1.069 53.161 52.037 0.090 0.000 0.646 161 A CB -0.296 18.750 19.000 0.075 0.000 0.806 161 A HN 0.829 nan 8.150 nan 0.000 0.448 162 K N -0.571 119.905 120.400 0.127 0.000 2.044 162 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 162 K C 2.273 178.843 176.600 -0.050 0.000 1.049 162 K CA 1.692 57.971 56.287 -0.013 0.000 0.945 162 K CB -0.358 32.062 32.500 -0.134 0.000 0.724 162 K HN 0.675 nan 8.250 nan 0.000 0.440 163 T N -0.913 113.626 114.554 -0.025 0.000 2.904 163 T HA -0.044 4.305 4.350 -0.000 0.000 0.267 163 T C 0.772 175.475 174.700 0.006 0.000 1.059 163 T CA 0.803 62.889 62.100 -0.024 0.000 1.137 163 T CB -0.154 68.700 68.868 -0.024 0.000 0.879 163 T HN 0.207 nan 8.240 nan 0.000 0.467 164 K N 0.476 120.895 120.400 0.031 0.000 3.446 164 K HA -0.166 4.154 4.320 -0.000 0.000 0.312 164 K C -0.551 176.065 176.600 0.026 0.000 1.329 164 K CA 0.956 57.271 56.287 0.047 0.000 0.935 164 K CB -2.025 30.510 32.500 0.059 0.000 1.281 164 K HN 0.575 nan 8.250 nan 0.000 0.457 165 D N 0.412 120.813 120.400 0.001 0.000 2.277 165 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 165 D C 1.229 177.508 176.300 -0.034 0.000 1.134 165 D CA 1.494 55.486 54.000 -0.013 0.000 0.863 165 D CB 0.858 41.645 40.800 -0.020 0.000 1.143 165 D HN 0.302 nan 8.370 nan 0.000 0.458 166 G N 2.268 111.047 108.800 -0.036 0.000 2.189 166 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 166 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 166 G C 1.166 176.012 174.900 -0.090 0.000 0.975 166 G CA 0.472 45.530 45.100 -0.071 0.000 0.644 166 G HN 0.493 nan 8.290 nan 0.000 0.537 167 V N 0.571 120.464 119.914 -0.036 0.000 2.283 167 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 167 V C 2.775 178.907 176.094 0.062 0.000 1.039 167 V CA 2.707 65.003 62.300 -0.006 0.000 1.016 167 V CB -0.409 31.473 31.823 0.098 0.000 0.650 167 V HN 0.501 nan 8.190 nan 0.000 0.449 168 R N 0.840 121.410 120.500 0.117 0.000 2.091 168 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 168 R C 2.015 178.335 176.300 0.034 0.000 1.136 168 R CA 1.888 58.069 56.100 0.135 0.000 0.959 168 R CB -0.535 29.846 30.300 0.135 0.000 0.856 168 R HN 0.488 nan 8.270 nan 0.000 0.437 169 E N -0.697 119.493 120.200 -0.016 0.000 2.204 169 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 169 E C 1.831 178.362 176.600 -0.116 0.000 0.989 169 E CA 1.047 57.418 56.400 -0.049 0.000 0.824 169 E CB -0.007 29.664 29.700 -0.047 0.000 0.756 169 E HN 0.133 nan 8.360 nan 0.000 0.477 170 V N -0.041 119.749 119.914 -0.208 0.000 2.379 170 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 170 V C 1.557 177.403 176.094 -0.414 0.000 1.044 170 V CA 1.424 63.513 62.300 -0.352 0.000 1.036 170 V CB -0.386 31.127 31.823 -0.517 0.000 0.664 170 V HN 0.226 nan 8.190 nan 0.000 0.453 171 F N 0.370 120.146 119.950 -0.289 0.000 2.259 171 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 171 F C 2.410 178.050 175.800 -0.267 0.000 1.088 171 F CA 1.446 59.212 58.000 -0.389 0.000 1.358 171 F CB -0.449 38.055 39.000 -0.827 0.000 1.040 171 F HN 0.168 nan 8.300 nan 0.000 0.505 172 E N 0.100 120.284 120.200 -0.027 0.000 2.160 172 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 172 E C 2.226 178.797 176.600 -0.048 0.000 0.991 172 E CA 1.284 57.673 56.400 -0.017 0.000 0.810 172 E CB -0.146 29.554 29.700 0.001 0.000 0.742 172 E HN 0.422 nan 8.360 nan 0.000 0.466 173 M N -0.424 119.125 119.600 -0.086 0.000 2.236 173 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 173 M C 2.089 178.269 176.300 -0.200 0.000 1.070 173 M CA 1.456 56.691 55.300 -0.108 0.000 1.137 173 M CB 0.117 32.662 32.600 -0.091 0.000 1.378 173 M HN 0.131 nan 8.290 nan 0.000 0.426 174 A N -0.444 122.266 122.820 -0.183 0.000 2.015 174 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 174 A C 1.995 179.495 177.584 -0.141 0.000 1.163 174 A CA 2.071 54.002 52.037 -0.176 0.000 0.646 174 A CB -1.030 17.907 19.000 -0.105 0.000 0.806 174 A HN 0.573 nan 8.150 nan 0.000 0.448 175 T N -1.047 113.453 114.554 -0.090 0.000 2.770 175 T HA -0.055 4.295 4.350 -0.000 0.000 0.258 175 T C 2.066 176.707 174.700 -0.098 0.000 1.039 175 T CA 1.158 63.224 62.100 -0.057 0.000 1.143 175 T CB -0.193 68.671 68.868 -0.006 0.000 0.866 175 T HN 0.502 nan 8.240 nan 0.000 0.428 176 R N 0.888 121.325 120.500 -0.107 0.000 2.152 176 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 176 R C 2.414 178.583 176.300 -0.218 0.000 1.117 176 R CA 1.088 57.135 56.100 -0.088 0.000 0.981 176 R CB -0.292 29.997 30.300 -0.019 0.000 0.870 176 R HN 0.376 nan 8.270 nan 0.000 0.451 177 A N 0.385 122.885 122.820 -0.534 0.000 1.929 177 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 177 A C 2.225 179.539 177.584 -0.450 0.000 1.176 177 A CA 1.219 52.599 52.037 -1.095 0.000 0.628 177 A CB -0.439 17.677 19.000 -1.473 0.000 0.816 177 A HN 0.444 nan 8.150 nan 0.000 0.444 178 A N -0.111 122.556 122.820 -0.255 0.000 2.070 178 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 178 A C 2.028 179.576 177.584 -0.060 0.000 1.159 178 A CA 1.246 53.211 52.037 -0.120 0.000 0.656 178 A CB -0.544 18.411 19.000 -0.075 0.000 0.800 178 A HN 0.498 nan 8.150 nan 0.000 0.453 179 L N -1.528 119.664 121.223 -0.051 0.000 2.109 179 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 179 L C 1.428 178.319 176.870 0.035 0.000 1.086 179 L CA 0.851 55.691 54.840 0.001 0.000 0.760 179 L CB -0.467 41.602 42.059 0.016 0.000 0.910 179 L HN 0.481 nan 8.230 nan 0.000 0.437 180 Q N 0.000 119.842 119.800 0.071 0.000 2.315 180 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 180 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 180 Q CB 0.000 28.889 28.738 0.252 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481