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 2gcp_1_A DATA FIRST_RESID 4 DATA SEQUENCE IRKKLVIVGD GACGKTCLLI VFSKDQFPEV YVPTVFENYI ADIEVDGKQV DATA SEQUENCE ELALWDTAGQ EDYDRLRPLS YPDTDVILMC FSIDSPDSLE NIPEKWTPEV DATA SEQUENCE KHFCPNVPII LVGNKKDLRQ DEHTRRELAK MKQEPVRSEE GRDMANRISA DATA SEQUENCE FGYLECSAKT KEGVREVFEM ATRAGLQV 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 0.000 176.137 176.117 0.034 0.000 1.063 4 I CA 0.000 61.316 61.300 0.026 0.000 1.566 4 I CB 0.000 38.015 38.000 0.025 0.000 1.214 5 R N 4.827 125.347 120.500 0.034 0.000 2.494 5 R HA 0.668 5.008 4.340 0.000 0.000 0.305 5 R C -1.152 175.174 176.300 0.043 0.000 0.959 5 R CA -0.993 55.135 56.100 0.046 0.000 0.864 5 R CB 2.017 32.346 30.300 0.049 0.000 1.159 5 R HN 0.272 nan 8.270 nan 0.000 0.446 6 K N 2.153 122.587 120.400 0.056 0.000 2.371 6 K HA 0.289 4.609 4.320 0.000 0.000 0.251 6 K C -0.978 175.663 176.600 0.068 0.000 0.934 6 K CA -0.842 55.470 56.287 0.043 0.000 0.798 6 K CB 2.373 34.890 32.500 0.029 0.000 1.204 6 K HN 0.387 nan 8.250 nan 0.000 0.427 7 K N 2.844 123.259 120.400 0.025 0.000 2.234 7 K HA 0.274 4.594 4.320 0.000 0.000 0.277 7 K C -0.735 175.864 176.600 -0.001 0.000 1.038 7 K CA -0.693 55.599 56.287 0.009 0.000 0.888 7 K CB 0.558 32.959 32.500 -0.166 0.000 1.091 7 K HN 0.330 nan 8.250 nan 0.000 0.467 8 L N 5.339 126.623 121.223 0.102 0.000 2.333 8 L HA 0.500 4.840 4.340 0.000 0.000 0.280 8 L C -1.561 175.402 176.870 0.154 0.000 1.004 8 L CA -0.657 54.246 54.840 0.104 0.000 0.820 8 L CB 1.514 43.667 42.059 0.157 0.000 1.247 8 L HN 0.404 nan 8.230 nan 0.000 0.416 9 V N 6.386 126.357 119.914 0.095 0.000 2.513 9 V HA 0.529 4.650 4.120 0.000 0.000 0.299 9 V C -0.069 176.101 176.094 0.126 0.000 1.035 9 V CA -0.556 61.834 62.300 0.151 0.000 0.889 9 V CB 1.875 33.779 31.823 0.135 0.000 0.988 9 V HN 0.812 nan 8.190 nan 0.000 0.440 10 I N 5.618 126.264 120.570 0.127 0.000 2.404 10 I HA 0.773 4.943 4.170 0.000 0.000 0.293 10 I C -0.677 175.440 176.117 -0.001 0.000 0.992 10 I CA -0.479 60.850 61.300 0.050 0.000 1.149 10 I CB 1.621 39.656 38.000 0.059 0.000 1.315 10 I HN 0.598 nan 8.210 nan 0.000 0.446 11 V N 3.750 123.601 119.914 -0.107 0.000 3.159 11 V HA 1.109 5.229 4.120 0.000 0.000 0.308 11 V C -0.466 175.226 176.094 -0.670 0.000 1.190 11 V CA 0.006 62.108 62.300 -0.330 0.000 1.037 11 V CB 1.268 33.011 31.823 -0.134 0.000 1.060 11 V HN 1.136 nan 8.190 nan 0.000 0.437 12 G N 0.746 108.708 108.800 -1.396 0.000 2.353 12 G HA2 0.327 4.288 3.960 0.000 0.000 0.308 12 G HA3 0.327 4.288 3.960 0.000 0.000 0.308 12 G C -1.579 172.929 174.900 -0.653 0.000 1.418 12 G CA -0.546 43.786 45.100 -1.280 0.000 0.966 12 G HN 1.016 nan 8.290 nan 0.000 0.638 13 D N 0.006 120.404 120.400 -0.005 0.000 2.515 13 D HA 0.407 5.047 4.640 0.000 0.000 0.232 13 D C 1.426 177.840 176.300 0.191 0.000 1.157 13 D CA 1.456 55.658 54.000 0.336 0.000 0.871 13 D CB 0.513 41.515 40.800 0.337 0.000 1.200 13 D HN 0.855 nan 8.370 nan 0.000 0.466 14 G N 0.352 109.304 108.800 0.253 0.000 2.391 14 G HA2 0.310 4.270 3.960 0.000 0.000 0.234 14 G HA3 0.310 4.270 3.960 0.000 0.000 0.234 14 G C 0.862 175.870 174.900 0.181 0.000 1.284 14 G CA 0.199 45.431 45.100 0.219 0.000 0.873 14 G HN 0.976 nan 8.290 nan 0.000 0.549 15 A N -0.080 122.839 122.820 0.165 0.000 3.132 15 A HA -0.306 4.014 4.320 0.000 0.000 0.266 15 A C 2.015 179.579 177.584 -0.034 0.000 1.216 15 A CA 2.145 54.198 52.037 0.028 0.000 0.985 15 A CB -2.268 16.816 19.000 0.141 0.000 1.102 15 A HN 2.369 nan 8.150 nan 0.000 0.833 16 C N -2.241 117.055 119.300 -0.008 0.000 2.539 16 C HA 0.529 4.990 4.460 0.000 0.000 0.271 16 C C 2.084 177.028 174.990 -0.076 0.000 1.412 16 C CA 0.726 59.733 59.018 -0.020 0.000 1.729 16 C CB -0.978 26.765 27.740 0.006 0.000 1.739 16 C HN 2.606 nan 8.230 nan 0.000 0.570 17 G N 0.666 109.401 108.800 -0.108 0.000 2.154 17 G HA2 -0.191 3.769 3.960 0.000 0.000 0.186 17 G HA3 -0.191 3.769 3.960 0.000 0.000 0.186 17 G C 0.745 175.585 174.900 -0.100 0.000 1.000 17 G CA 0.291 45.322 45.100 -0.115 0.000 0.664 17 G HN 0.554 nan 8.290 nan 0.000 0.513 18 K N -0.150 120.197 120.400 -0.088 0.000 2.002 18 K HA -0.043 4.277 4.320 0.000 0.000 0.209 18 K C 2.569 179.157 176.600 -0.021 0.000 1.048 18 K CA 1.879 58.135 56.287 -0.051 0.000 0.930 18 K CB -0.369 32.104 32.500 -0.045 0.000 0.714 18 K HN 0.293 nan 8.250 nan 0.000 0.438 19 T N 1.134 115.665 114.554 -0.038 0.000 2.708 19 T HA -0.175 4.175 4.350 0.000 0.000 0.266 19 T C 2.201 176.809 174.700 -0.154 0.000 1.037 19 T CA 1.294 63.366 62.100 -0.046 0.000 1.146 19 T CB -0.500 68.357 68.868 -0.019 0.000 0.865 19 T HN 0.293 nan 8.240 nan 0.000 0.435 20 C N 0.938 120.105 119.300 -0.221 0.000 2.413 20 C HA -0.002 4.458 4.460 0.000 0.000 0.277 20 C C 2.620 177.525 174.990 -0.142 0.000 1.265 20 C CA 0.248 59.063 59.018 -0.337 0.000 1.752 20 C CB -1.371 26.083 27.740 -0.476 0.000 1.998 20 C HN 0.468 nan 8.230 nan 0.000 0.489 21 L N 0.322 121.530 121.223 -0.025 0.000 1.994 21 L HA -0.089 4.251 4.340 0.000 0.000 0.208 21 L C 2.266 179.255 176.870 0.198 0.000 1.071 21 L CA 1.881 56.786 54.840 0.109 0.000 0.745 21 L CB -0.975 41.137 42.059 0.088 0.000 0.892 21 L HN 0.124 nan 8.230 nan 0.000 0.431 22 L N -0.464 120.847 121.223 0.147 0.000 2.012 22 L HA -0.235 4.105 4.340 0.000 0.000 0.210 22 L C 2.484 179.274 176.870 -0.134 0.000 1.073 22 L CA 1.972 56.876 54.840 0.107 0.000 0.748 22 L CB -0.790 41.334 42.059 0.108 0.000 0.891 22 L HN 0.277 nan 8.230 nan 0.000 0.431 23 I N -2.053 118.350 120.570 -0.278 0.000 2.353 23 I HA -0.214 3.956 4.170 0.000 0.000 0.248 23 I C 2.319 178.310 176.117 -0.210 0.000 1.119 23 I CA 0.423 61.493 61.300 -0.382 0.000 1.417 23 I CB -0.158 37.556 38.000 -0.477 0.000 1.078 23 I HN 0.006 nan 8.210 nan 0.000 0.421 24 V N 0.869 120.721 119.914 -0.103 0.000 2.332 24 V HA -0.326 3.794 4.120 0.000 0.000 0.248 24 V C 2.274 178.362 176.094 -0.010 0.000 1.055 24 V CA 2.136 64.435 62.300 -0.001 0.000 1.038 24 V CB -0.640 31.254 31.823 0.118 0.000 0.651 24 V HN 0.373 nan 8.190 nan 0.000 0.450 25 F N 0.650 120.488 119.950 -0.187 0.000 2.128 25 F HA -0.123 4.405 4.527 0.001 0.000 0.295 25 F C 2.759 178.378 175.800 -0.302 0.000 1.100 25 F CA 1.861 59.674 58.000 -0.311 0.000 1.260 25 F CB -0.569 37.960 39.000 -0.784 0.000 1.009 25 F HN 0.109 nan 8.300 nan 0.000 0.476 26 S N -0.286 115.192 115.700 -0.371 0.000 2.368 26 S HA -0.132 4.339 4.470 0.000 0.000 0.224 26 S C 1.808 176.228 174.600 -0.300 0.000 1.029 26 S CA 1.450 59.432 58.200 -0.363 0.000 0.988 26 S CB -0.278 62.800 63.200 -0.204 0.000 0.838 26 S HN 0.495 nan 8.310 nan 0.000 0.462 27 K N -0.034 120.221 120.400 -0.243 0.000 2.373 27 K HA 0.149 4.469 4.320 0.000 0.000 0.200 27 K C 0.009 176.521 176.600 -0.146 0.000 1.054 27 K CA 0.562 56.743 56.287 -0.178 0.000 1.065 27 K CB 0.343 32.747 32.500 -0.159 0.000 0.886 27 K HN 0.310 nan 8.250 nan 0.000 0.546 28 D N 2.396 122.703 120.400 -0.154 0.000 2.751 28 D HA -0.192 4.448 4.640 0.000 0.000 0.233 28 D C -1.067 175.206 176.300 -0.044 0.000 1.149 28 D CA 1.194 55.137 54.000 -0.095 0.000 0.682 28 D CB -0.842 39.894 40.800 -0.106 0.000 1.068 28 D HN 0.313 nan 8.370 nan 0.000 0.429 29 Q N -0.326 119.452 119.800 -0.038 0.000 2.315 29 Q HA 0.412 4.752 4.340 0.000 0.000 0.273 29 Q C -0.845 175.178 176.000 0.038 0.000 1.053 29 Q CA -0.947 54.860 55.803 0.006 0.000 0.817 29 Q CB 1.468 30.191 28.738 -0.024 0.000 1.326 29 Q HN 0.254 nan 8.270 nan 0.000 0.423 30 F N 4.364 124.284 119.950 -0.051 0.000 2.445 30 F HA 0.357 4.884 4.527 0.000 0.000 0.359 30 F C -1.922 173.850 175.800 -0.046 0.000 1.101 30 F CA -1.924 56.047 58.000 -0.048 0.000 1.177 30 F CB 0.819 39.798 39.000 -0.035 0.000 1.110 30 F HN 0.299 nan 8.300 nan 0.000 0.522 31 P HA 0.066 nan 4.420 nan 0.000 0.271 31 P C -0.275 176.926 177.300 -0.166 0.000 1.233 31 P CA 0.005 62.942 63.100 -0.272 0.000 0.764 31 P CB 0.785 32.301 31.700 -0.307 0.000 0.825 32 E N 1.781 121.991 120.200 0.017 0.000 2.250 32 E HA 0.038 4.389 4.350 0.000 0.000 0.192 32 E C -0.109 176.543 176.600 0.086 0.000 0.986 32 E CA 0.146 56.613 56.400 0.113 0.000 0.849 32 E CB 0.031 29.796 29.700 0.109 0.000 0.797 32 E HN 0.113 nan 8.360 nan 0.000 0.482 33 V N 2.476 122.419 119.914 0.048 0.000 2.383 33 V HA 0.069 4.189 4.120 0.000 0.000 0.275 33 V C -0.792 175.370 176.094 0.112 0.000 1.036 33 V CA -0.903 61.440 62.300 0.070 0.000 0.889 33 V CB 0.503 32.348 31.823 0.037 0.000 0.985 33 V HN 0.221 nan 8.190 nan 0.000 0.459 34 Y N 6.175 126.468 120.300 -0.013 0.000 2.531 34 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 34 Y C -0.227 175.666 175.900 -0.012 0.000 1.024 34 Y CA -0.831 57.258 58.100 -0.018 0.000 1.306 34 Y CB 0.834 39.299 38.460 0.008 0.000 1.149 34 Y HN 0.357 nan 8.280 nan 0.000 0.527 35 V N 10.054 130.078 119.914 0.184 0.000 2.350 35 V HA 0.301 4.421 4.120 0.000 0.000 0.285 35 V C -2.051 174.067 176.094 0.041 0.000 1.014 35 V CA -2.013 60.282 62.300 -0.009 0.000 0.831 35 V CB 1.204 33.025 31.823 -0.003 0.000 1.000 35 V HN 0.701 nan 8.190 nan 0.000 0.433 36 P HA 0.104 nan 4.420 nan 0.000 0.262 36 P C 0.029 177.341 177.300 0.021 0.000 1.182 36 P CA 0.354 63.477 63.100 0.038 0.000 0.761 36 P CB 0.229 31.909 31.700 -0.032 0.000 0.795 37 T N 2.169 116.754 114.554 0.053 0.000 2.856 37 T HA 0.180 4.530 4.350 0.000 0.000 0.292 37 T C 1.433 176.009 174.700 -0.207 0.000 0.980 37 T CA -0.526 61.544 62.100 -0.050 0.000 1.091 37 T CB 0.975 69.858 68.868 0.025 0.000 0.936 37 T HN -0.002 nan 8.240 nan 0.000 0.503 38 V N 2.107 121.782 119.914 -0.398 0.000 2.543 38 V HA 0.351 4.471 4.120 0.000 0.000 0.232 38 V C 0.053 176.008 176.094 -0.232 0.000 1.087 38 V CA 0.772 62.700 62.300 -0.619 0.000 1.113 38 V CB -0.324 30.993 31.823 -0.843 0.000 0.779 38 V HN 0.914 nan 8.190 nan 0.000 0.495 39 F N -1.638 118.191 119.950 -0.203 0.000 2.645 39 F HA 0.928 5.455 4.527 -0.002 0.000 0.310 39 F C -0.878 174.804 175.800 -0.195 0.000 1.102 39 F CA -0.978 56.926 58.000 -0.159 0.000 0.952 39 F CB 1.551 40.467 39.000 -0.140 0.000 1.326 39 F HN -0.120 nan 8.300 nan 0.000 0.456 40 E N 0.735 120.946 120.200 0.019 0.000 2.437 40 E HA 0.432 4.782 4.350 0.000 0.000 0.280 40 E C -2.041 174.278 176.600 -0.468 0.000 1.044 40 E CA -1.045 55.208 56.400 -0.246 0.000 0.826 40 E CB 2.776 32.322 29.700 -0.257 0.000 1.358 40 E HN 0.837 nan 8.360 nan 0.000 0.459 41 N N 0.053 118.257 118.700 -0.827 0.000 2.371 41 N HA 0.481 5.221 4.740 0.000 0.000 0.280 41 N C -1.981 172.942 175.510 -0.979 0.000 1.084 41 N CA -0.251 52.306 53.050 -0.821 0.000 0.892 41 N CB 1.263 39.303 38.487 -0.745 0.000 1.653 41 N HN 0.241 nan 8.380 nan 0.000 0.480 42 Y N 1.242 121.478 120.300 -0.107 0.000 2.553 42 Y HA 0.583 5.130 4.550 -0.007 0.000 0.347 42 Y C -0.378 175.498 175.900 -0.041 0.000 1.019 42 Y CA -0.810 57.249 58.100 -0.069 0.000 1.032 42 Y CB 1.312 39.742 38.460 -0.050 0.000 1.284 42 Y HN 0.260 nan 8.280 nan 0.000 0.466 43 I N 2.066 122.698 120.570 0.104 0.000 2.460 43 I HA 0.795 4.966 4.170 0.000 0.000 0.298 43 I C -0.334 175.801 176.117 0.030 0.000 0.989 43 I CA -0.854 60.483 61.300 0.061 0.000 1.173 43 I CB 1.627 39.641 38.000 0.022 0.000 1.338 43 I HN 0.721 nan 8.210 nan 0.000 0.456 44 A N 4.721 127.560 122.820 0.032 0.000 2.414 44 A HA 0.615 4.935 4.320 0.000 0.000 0.306 44 A C -1.308 176.274 177.584 -0.005 0.000 1.054 44 A CA -0.714 51.293 52.037 -0.050 0.000 0.724 44 A CB 1.226 20.220 19.000 -0.010 0.000 1.267 44 A HN 0.642 nan 8.150 nan 0.000 0.418 45 D N 1.042 121.391 120.400 -0.085 0.000 2.163 45 D HA 0.568 5.208 4.640 0.000 0.000 0.248 45 D C -0.977 175.328 176.300 0.009 0.000 1.035 45 D CA 0.242 54.229 54.000 -0.023 0.000 0.872 45 D CB 2.279 43.051 40.800 -0.047 0.000 1.183 45 D HN 0.499 nan 8.370 nan 0.000 0.445 46 I N 0.681 121.310 120.570 0.098 0.000 2.656 46 I HA 0.178 4.348 4.170 0.000 0.000 0.292 46 I C -1.325 174.855 176.117 0.105 0.000 1.144 46 I CA -0.634 60.766 61.300 0.167 0.000 1.038 46 I CB 2.427 40.623 38.000 0.327 0.000 1.244 46 I HN 0.194 nan 8.210 nan 0.000 0.420 47 E N 6.605 126.861 120.200 0.092 0.000 2.155 47 E HA 0.525 4.875 4.350 0.000 0.000 0.264 47 E C -1.957 174.689 176.600 0.076 0.000 0.886 47 E CA -0.545 55.895 56.400 0.068 0.000 0.752 47 E CB 2.184 31.911 29.700 0.045 0.000 1.133 47 E HN 0.411 nan 8.360 nan 0.000 0.414 48 V N 4.826 124.782 119.914 0.069 0.000 2.638 48 V HA 0.260 4.380 4.120 0.000 0.000 0.306 48 V C -1.171 174.952 176.094 0.049 0.000 1.052 48 V CA -0.403 61.935 62.300 0.064 0.000 0.885 48 V CB 1.669 33.535 31.823 0.072 0.000 0.999 48 V HN 0.915 nan 8.190 nan 0.000 0.424 49 D N 4.763 125.190 120.400 0.044 0.000 2.708 49 D HA -0.176 4.465 4.640 0.000 0.000 0.236 49 D C 1.140 177.459 176.300 0.032 0.000 1.146 49 D CA 1.734 55.756 54.000 0.036 0.000 0.662 49 D CB -1.363 39.459 40.800 0.037 0.000 1.059 49 D HN 1.766 nan 8.370 nan 0.000 0.428 50 G N -0.745 108.074 108.800 0.031 0.000 2.168 50 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 50 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 50 G C 0.161 175.078 174.900 0.027 0.000 0.977 50 G CA 0.847 45.963 45.100 0.027 0.000 0.659 50 G HN 0.534 nan 8.290 nan 0.000 0.533 51 K N 0.556 120.976 120.400 0.032 0.000 2.274 51 K HA 0.511 4.831 4.320 0.000 0.000 0.262 51 K C -0.159 176.464 176.600 0.038 0.000 0.961 51 K CA -0.704 55.602 56.287 0.032 0.000 0.833 51 K CB 1.469 33.989 32.500 0.033 0.000 1.102 51 K HN 0.061 nan 8.250 nan 0.000 0.436 52 Q N 2.337 122.157 119.800 0.033 0.000 2.294 52 Q HA 0.242 4.583 4.340 0.000 0.000 0.257 52 Q C -0.700 175.323 176.000 0.040 0.000 0.955 52 Q CA -0.361 55.463 55.803 0.035 0.000 0.936 52 Q CB 1.760 30.513 28.738 0.025 0.000 1.188 52 Q HN 0.497 nan 8.270 nan 0.000 0.420 53 V N 1.979 121.924 119.914 0.053 0.000 2.789 53 V HA 0.445 4.565 4.120 0.000 0.000 0.311 53 V C -0.897 175.238 176.094 0.067 0.000 1.073 53 V CA -0.718 61.617 62.300 0.057 0.000 0.921 53 V CB 2.258 34.115 31.823 0.058 0.000 1.009 53 V HN 0.722 nan 8.190 nan 0.000 0.426 54 E N 4.939 125.176 120.200 0.061 0.000 2.174 54 E HA 0.459 4.809 4.350 0.000 0.000 0.282 54 E C -1.431 175.223 176.600 0.091 0.000 0.992 54 E CA -0.755 55.684 56.400 0.066 0.000 0.803 54 E CB 1.821 31.551 29.700 0.050 0.000 1.090 54 E HN 0.475 nan 8.360 nan 0.000 0.396 55 L N 2.409 123.702 121.223 0.116 0.000 2.296 55 L HA 0.362 4.702 4.340 0.000 0.000 0.286 55 L C -0.136 176.830 176.870 0.160 0.000 1.023 55 L CA -0.594 54.338 54.840 0.153 0.000 0.812 55 L CB 1.266 43.447 42.059 0.204 0.000 1.223 55 L HN 0.553 nan 8.230 nan 0.000 0.421 56 A N 5.927 128.865 122.820 0.197 0.000 2.302 56 A HA 0.594 4.915 4.320 0.000 0.000 0.295 56 A C -0.364 177.439 177.584 0.365 0.000 1.235 56 A CA -0.331 51.861 52.037 0.258 0.000 0.876 56 A CB -0.260 18.970 19.000 0.382 0.000 1.133 56 A HN 0.657 nan 8.150 nan 0.000 0.533 57 L N 2.991 124.379 121.223 0.275 0.000 2.264 57 L HA 0.285 4.625 4.340 0.000 0.000 0.287 57 L C -1.083 175.946 176.870 0.265 0.000 1.039 57 L CA -0.359 54.678 54.840 0.329 0.000 0.829 57 L CB 0.608 42.867 42.059 0.334 0.000 1.211 57 L HN 0.734 nan 8.230 nan 0.000 0.427 58 W N 2.615 123.954 121.300 0.066 0.000 2.342 58 W HA 0.255 4.911 4.660 -0.008 0.000 0.310 58 W C 0.353 176.897 176.519 0.041 0.000 1.128 58 W CA -0.309 57.043 57.345 0.012 0.000 1.322 58 W CB 0.610 30.061 29.460 -0.015 0.000 1.251 58 W HN 0.325 nan 8.180 nan 0.000 0.439 59 D N 1.944 122.435 120.400 0.151 0.000 2.210 59 D HA 0.410 5.051 4.640 0.000 0.000 0.249 59 D C 0.089 176.463 176.300 0.124 0.000 1.078 59 D CA 0.163 54.252 54.000 0.150 0.000 0.875 59 D CB 1.274 42.178 40.800 0.174 0.000 1.175 59 D HN 0.315 nan 8.370 nan 0.000 0.440 60 T N -0.727 113.888 114.554 0.102 0.000 2.887 60 T HA 0.770 5.120 4.350 0.000 0.000 0.292 60 T C -0.421 174.330 174.700 0.085 0.000 1.087 60 T CA -1.025 61.129 62.100 0.090 0.000 1.009 60 T CB 1.321 70.223 68.868 0.057 0.000 1.203 60 T HN 0.314 nan 8.240 nan 0.000 0.518 61 A N 0.355 123.247 122.820 0.120 0.000 2.409 61 A HA 0.612 4.933 4.320 0.000 0.000 0.267 61 A C 1.461 179.199 177.584 0.258 0.000 1.127 61 A CA -0.110 52.035 52.037 0.179 0.000 0.795 61 A CB -0.206 18.946 19.000 0.254 0.000 1.061 61 A HN 1.243 nan 8.150 nan 0.000 0.502 62 G N 1.399 110.340 108.800 0.235 0.000 2.511 62 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 62 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 62 G C 0.663 175.821 174.900 0.429 0.000 1.133 62 G CA 0.184 45.464 45.100 0.301 0.000 0.792 62 G HN 0.788 nan 8.290 nan 0.000 0.539 63 Q N 0.033 120.048 119.800 0.359 0.000 2.314 63 Q HA 0.204 4.544 4.340 0.000 0.000 0.258 63 Q C 0.982 177.121 176.000 0.232 0.000 0.954 63 Q CA -0.224 55.746 55.803 0.278 0.000 0.890 63 Q CB 1.687 30.572 28.738 0.245 0.000 1.210 63 Q HN 0.445 nan 8.270 nan 0.000 0.410 64 E N 2.352 122.630 120.200 0.131 0.000 2.160 64 E HA -0.265 4.085 4.350 0.000 0.000 0.195 64 E C 0.377 176.973 176.600 -0.007 0.000 0.991 64 E CA 1.241 57.676 56.400 0.058 0.000 0.810 64 E CB 0.288 29.999 29.700 0.018 0.000 0.742 64 E HN 0.626 nan 8.360 nan 0.000 0.466 65 D N -0.504 119.827 120.400 -0.115 0.000 2.265 65 D HA -0.165 4.475 4.640 0.000 0.000 0.208 65 D C 0.368 176.452 176.300 -0.361 0.000 0.977 65 D CA 1.002 54.819 54.000 -0.305 0.000 0.871 65 D CB -0.037 40.457 40.800 -0.510 0.000 0.925 65 D HN 0.422 nan 8.370 nan 0.000 0.485 66 Y N -0.016 120.333 120.300 0.081 0.000 2.681 66 Y HA 0.172 4.723 4.550 0.002 0.000 0.267 66 Y C 1.278 177.236 175.900 0.097 0.000 1.166 66 Y CA -0.628 57.524 58.100 0.087 0.000 1.209 66 Y CB 0.291 38.807 38.460 0.094 0.000 1.161 66 Y HN -0.234 nan 8.280 nan 0.000 0.534 67 D N 1.108 121.612 120.400 0.173 0.000 2.158 67 D HA -0.221 4.419 4.640 0.000 0.000 0.197 67 D C 2.207 178.582 176.300 0.125 0.000 0.995 67 D CA 1.525 55.611 54.000 0.143 0.000 0.846 67 D CB -0.035 40.814 40.800 0.081 0.000 0.941 67 D HN 0.518 nan 8.370 nan 0.000 0.456 68 R N 0.062 120.629 120.500 0.112 0.000 2.115 68 R HA -0.051 4.290 4.340 0.000 0.000 0.226 68 R C 1.531 177.879 176.300 0.079 0.000 1.100 68 R CA 0.731 56.886 56.100 0.092 0.000 0.980 68 R CB -0.328 30.022 30.300 0.083 0.000 0.875 68 R HN 0.096 nan 8.270 nan 0.000 0.445 69 L N 1.151 122.445 121.223 0.119 0.000 2.341 69 L HA 0.142 4.482 4.340 0.000 0.000 0.214 69 L C 2.549 179.422 176.870 0.004 0.000 1.115 69 L CA 1.227 56.125 54.840 0.095 0.000 0.820 69 L CB -1.015 41.165 42.059 0.202 0.000 0.944 69 L HN 0.221 nan 8.230 nan 0.000 0.452 70 R N 0.245 120.747 120.500 0.004 0.000 2.096 70 R HA -0.113 4.227 4.340 0.000 0.000 0.235 70 R C -0.591 175.438 176.300 -0.451 0.000 1.127 70 R CA 1.166 57.194 56.100 -0.120 0.000 0.968 70 R CB -0.769 29.553 30.300 0.036 0.000 0.861 70 R HN 0.242 nan 8.270 nan 0.000 0.440 71 P HA -0.099 nan 4.420 nan 0.000 0.225 71 P C 0.625 177.669 177.300 -0.428 0.000 1.148 71 P CA 0.999 63.709 63.100 -0.650 0.000 0.779 71 P CB -0.012 31.133 31.700 -0.924 0.000 0.780 72 L N -1.461 119.590 121.223 -0.287 0.000 2.265 72 L HA -0.129 4.211 4.340 0.000 0.000 0.215 72 L C 2.071 178.838 176.870 -0.173 0.000 1.117 72 L CA 1.208 55.931 54.840 -0.195 0.000 0.782 72 L CB -0.908 41.041 42.059 -0.182 0.000 0.914 72 L HN -0.020 nan 8.230 nan 0.000 0.441 73 S N -1.665 113.873 115.700 -0.270 0.000 2.470 73 S HA -0.034 4.436 4.470 0.000 0.000 0.225 73 S C 1.669 176.049 174.600 -0.367 0.000 1.006 73 S CA 0.326 58.430 58.200 -0.160 0.000 0.934 73 S CB -0.123 63.022 63.200 -0.092 0.000 0.778 73 S HN 0.342 nan 8.310 nan 0.000 0.517 74 Y N 1.482 121.656 120.300 -0.209 0.000 2.373 74 Y HA 0.150 4.699 4.550 -0.001 0.000 0.293 74 Y C -1.773 173.987 175.900 -0.233 0.000 1.129 74 Y CA -1.384 56.596 58.100 -0.201 0.000 1.226 74 Y CB -2.101 36.290 38.460 -0.116 0.000 1.000 74 Y HN 0.157 nan 8.280 nan 0.000 0.549 75 P HA -0.014 nan 4.420 nan 0.000 0.264 75 P C -0.077 177.101 177.300 -0.203 0.000 1.183 75 P CA 0.851 63.882 63.100 -0.115 0.000 0.763 75 P CB 0.264 31.898 31.700 -0.110 0.000 0.807 76 D N -0.332 119.992 120.400 -0.127 0.000 2.837 76 D HA -0.128 4.512 4.640 0.000 0.000 0.230 76 D C -0.502 175.694 176.300 -0.172 0.000 1.152 76 D CA 1.085 55.007 54.000 -0.131 0.000 0.736 76 D CB -1.991 38.738 40.800 -0.118 0.000 1.084 76 D HN 0.325 nan 8.370 nan 0.000 0.429 77 T N 0.670 115.127 114.554 -0.163 0.000 2.901 77 T HA 0.081 4.431 4.350 0.000 0.000 0.301 77 T C 1.273 175.913 174.700 -0.100 0.000 1.012 77 T CA -0.218 61.789 62.100 -0.156 0.000 1.135 77 T CB 1.250 70.061 68.868 -0.094 0.000 0.936 77 T HN -0.008 nan 8.240 nan 0.000 0.539 78 D N 1.115 121.460 120.400 -0.091 0.000 2.301 78 D HA 0.142 4.782 4.640 0.000 0.000 0.206 78 D C 0.468 176.713 176.300 -0.092 0.000 0.979 78 D CA 0.558 54.512 54.000 -0.076 0.000 0.874 78 D CB 0.646 41.411 40.800 -0.059 0.000 0.968 78 D HN 0.306 nan 8.370 nan 0.000 0.510 79 V N 1.141 121.005 119.914 -0.084 0.000 2.969 79 V HA 0.285 4.406 4.120 0.000 0.000 0.304 79 V C -1.886 174.174 176.094 -0.057 0.000 1.192 79 V CA -0.822 61.415 62.300 -0.105 0.000 0.962 79 V CB 2.577 34.308 31.823 -0.153 0.000 1.045 79 V HN -0.174 nan 8.190 nan 0.000 0.428 80 I N 6.637 127.178 120.570 -0.048 0.000 2.354 80 I HA 0.429 4.599 4.170 0.000 0.000 0.292 80 I C -0.319 175.779 176.117 -0.032 0.000 0.989 80 I CA -0.441 60.856 61.300 -0.006 0.000 1.188 80 I CB 1.652 39.665 38.000 0.023 0.000 1.342 80 I HN 0.502 nan 8.210 nan 0.000 0.457 81 L N 6.885 128.085 121.223 -0.039 0.000 2.257 81 L HA 0.472 4.812 4.340 0.000 0.000 0.290 81 L C -0.001 176.836 176.870 -0.056 0.000 1.044 81 L CA -0.132 54.656 54.840 -0.087 0.000 0.810 81 L CB 1.208 43.171 42.059 -0.160 0.000 1.193 81 L HN 0.515 nan 8.230 nan 0.000 0.425 82 M N 4.193 123.776 119.600 -0.029 0.000 2.101 82 M HA 0.419 4.899 4.480 0.000 0.000 0.340 82 M C -1.187 175.106 176.300 -0.013 0.000 1.057 82 M CA -0.214 55.077 55.300 -0.014 0.000 0.984 82 M CB 0.949 33.599 32.600 0.082 0.000 1.560 82 M HN 0.633 nan 8.290 nan 0.000 0.435 83 C N 5.144 124.383 119.300 -0.102 0.000 2.399 83 C HA 0.848 5.308 4.460 0.000 0.000 0.348 83 C C -0.397 174.612 174.990 0.031 0.000 1.183 83 C CA -0.624 58.331 59.018 -0.104 0.000 2.023 83 C CB 0.946 28.578 27.740 -0.179 0.000 2.361 83 C HN 0.888 nan 8.230 nan 0.000 0.521 84 F N -0.479 119.458 119.950 -0.021 0.000 2.664 84 F HA 0.778 5.306 4.527 0.002 0.000 0.317 84 F C -0.421 175.391 175.800 0.020 0.000 1.108 84 F CA -0.849 57.164 58.000 0.022 0.000 0.957 84 F CB 1.045 40.091 39.000 0.077 0.000 1.365 84 F HN 0.425 nan 8.300 nan 0.000 0.475 85 S N 0.889 116.674 115.700 0.143 0.000 2.451 85 S HA 0.498 4.968 4.470 0.000 0.000 0.301 85 S C 0.741 175.451 174.600 0.182 0.000 1.116 85 S CA -0.742 57.477 58.200 0.031 0.000 1.093 85 S CB 0.679 63.918 63.200 0.066 0.000 1.017 85 S HN 0.717 nan 8.310 nan 0.000 0.482 86 I N 2.690 123.299 120.570 0.064 0.000 2.493 86 I HA -0.105 4.065 4.170 0.000 0.000 0.254 86 I C 1.773 177.978 176.117 0.147 0.000 1.160 86 I CA 1.051 62.454 61.300 0.171 0.000 1.445 86 I CB -0.129 37.924 38.000 0.087 0.000 1.086 86 I HN 0.723 nan 8.210 nan 0.000 0.433 87 D N -0.445 120.016 120.400 0.101 0.000 2.336 87 D HA -0.027 4.613 4.640 0.000 0.000 0.229 87 D C 0.219 176.576 176.300 0.094 0.000 1.061 87 D CA 0.295 54.345 54.000 0.083 0.000 0.875 87 D CB 0.103 40.938 40.800 0.059 0.000 0.904 87 D HN 0.069 nan 8.370 nan 0.000 0.525 88 S N 1.352 117.132 115.700 0.134 0.000 2.524 88 S HA 0.288 4.759 4.470 0.000 0.000 0.227 88 S C -2.124 172.562 174.600 0.142 0.000 1.304 88 S CA -0.925 57.352 58.200 0.128 0.000 1.185 88 S CB 2.180 65.460 63.200 0.134 0.000 1.104 88 S HN -0.091 nan 8.310 nan 0.000 0.475 89 P HA -0.165 nan 4.420 nan 0.000 0.216 89 P C 1.144 178.470 177.300 0.044 0.000 1.150 89 P CA 1.104 64.236 63.100 0.054 0.000 0.843 89 P CB 0.183 31.902 31.700 0.033 0.000 0.787 90 D N -0.444 119.995 120.400 0.064 0.000 2.133 90 D HA -0.173 4.468 4.640 0.000 0.000 0.195 90 D C 1.960 178.325 176.300 0.107 0.000 0.997 90 D CA 1.947 55.990 54.000 0.072 0.000 0.840 90 D CB -0.437 40.410 40.800 0.078 0.000 0.947 90 D HN 0.120 nan 8.370 nan 0.000 0.452 91 S N -0.583 115.209 115.700 0.154 0.000 2.399 91 S HA -0.175 4.296 4.470 0.000 0.000 0.231 91 S C 2.002 176.726 174.600 0.207 0.000 1.022 91 S CA 0.886 59.224 58.200 0.230 0.000 0.983 91 S CB -0.564 62.802 63.200 0.276 0.000 0.803 91 S HN 0.330 nan 8.310 nan 0.000 0.480 92 L N 2.031 123.278 121.223 0.041 0.000 2.072 92 L HA 0.087 4.427 4.340 0.000 0.000 0.205 92 L C 2.381 179.189 176.870 -0.103 0.000 1.079 92 L CA 1.798 56.484 54.840 -0.256 0.000 0.752 92 L CB -0.893 40.819 42.059 -0.578 0.000 0.906 92 L HN 0.315 nan 8.230 nan 0.000 0.436 93 E N -0.440 119.738 120.200 -0.036 0.000 2.118 93 E HA -0.228 4.122 4.350 0.000 0.000 0.195 93 E C 1.673 178.293 176.600 0.032 0.000 0.992 93 E CA 1.194 57.589 56.400 -0.009 0.000 0.804 93 E CB -0.303 29.397 29.700 0.001 0.000 0.741 93 E HN 0.525 nan 8.360 nan 0.000 0.458 94 N N 0.767 119.521 118.700 0.090 0.000 2.443 94 N HA -0.103 4.637 4.740 0.000 0.000 0.184 94 N C 1.618 177.248 175.510 0.199 0.000 1.037 94 N CA 0.559 53.685 53.050 0.126 0.000 0.896 94 N CB 0.001 38.613 38.487 0.209 0.000 0.959 94 N HN 0.185 nan 8.380 nan 0.000 0.442 95 I N 1.886 122.593 120.570 0.228 0.000 2.099 95 I HA -0.190 3.981 4.170 0.000 0.000 0.239 95 I C -0.586 175.630 176.117 0.164 0.000 1.066 95 I CA 1.629 63.090 61.300 0.268 0.000 1.324 95 I CB -2.239 35.858 38.000 0.162 0.000 1.037 95 I HN 0.076 nan 8.210 nan 0.000 0.401 96 P HA -0.079 nan 4.420 nan 0.000 0.227 96 P C 1.310 178.618 177.300 0.013 0.000 1.161 96 P CA 1.276 64.400 63.100 0.041 0.000 0.788 96 P CB 0.019 31.726 31.700 0.012 0.000 0.822 97 E N 0.037 120.234 120.200 -0.005 0.000 2.112 97 E HA -0.091 4.259 4.350 0.000 0.000 0.190 97 E C 2.113 178.654 176.600 -0.099 0.000 0.979 97 E CA 0.940 57.314 56.400 -0.043 0.000 0.814 97 E CB 0.054 29.729 29.700 -0.041 0.000 0.762 97 E HN 0.238 nan 8.360 nan 0.000 0.460 98 K N -0.500 119.800 120.400 -0.167 0.000 2.354 98 K HA 0.020 4.341 4.320 0.000 0.000 0.210 98 K C 1.554 177.947 176.600 -0.346 0.000 1.184 98 K CA -0.013 56.045 56.287 -0.382 0.000 0.880 98 K CB -0.030 32.031 32.500 -0.732 0.000 1.328 98 K HN 0.012 nan 8.250 nan 0.000 0.466 99 W N 1.434 122.790 121.300 0.093 0.000 2.443 99 W HA -0.015 4.646 4.660 0.003 0.000 0.296 99 W C 2.133 178.707 176.519 0.092 0.000 1.202 99 W CA 1.049 58.463 57.345 0.115 0.000 1.312 99 W CB -0.335 29.201 29.460 0.128 0.000 1.120 99 W HN 0.098 nan 8.180 nan 0.000 0.536 100 T N 0.745 115.448 114.554 0.248 0.000 2.674 100 T HA -0.147 4.203 4.350 0.000 0.000 0.265 100 T C -0.678 174.078 174.700 0.094 0.000 1.039 100 T CA 1.653 63.844 62.100 0.153 0.000 1.150 100 T CB -1.684 67.250 68.868 0.111 0.000 0.864 100 T HN -0.060 nan 8.240 nan 0.000 0.427 101 P HA -0.068 nan 4.420 nan 0.000 0.216 101 P C 1.425 178.754 177.300 0.048 0.000 1.150 101 P CA 1.093 64.205 63.100 0.021 0.000 0.837 101 P CB 0.011 31.698 31.700 -0.023 0.000 0.786 102 E N -0.380 119.879 120.200 0.097 0.000 2.028 102 E HA -0.131 4.219 4.350 0.000 0.000 0.191 102 E C 1.826 178.546 176.600 0.200 0.000 0.988 102 E CA 1.164 57.695 56.400 0.219 0.000 0.799 102 E CB -0.431 29.455 29.700 0.310 0.000 0.755 102 E HN -0.092 nan 8.360 nan 0.000 0.447 103 V N 1.418 121.401 119.914 0.114 0.000 2.358 103 V HA -0.226 3.895 4.120 0.000 0.000 0.246 103 V C 2.242 178.299 176.094 -0.062 0.000 1.047 103 V CA 1.958 64.215 62.300 -0.073 0.000 1.035 103 V CB -0.401 31.436 31.823 0.024 0.000 0.658 103 V HN 0.242 nan 8.190 nan 0.000 0.452 104 K N -0.713 119.689 120.400 0.004 0.000 2.148 104 K HA -0.209 4.112 4.320 0.000 0.000 0.204 104 K C 2.146 178.718 176.600 -0.047 0.000 1.050 104 K CA 1.626 57.904 56.287 -0.016 0.000 0.942 104 K CB -0.296 32.209 32.500 0.007 0.000 0.724 104 K HN 0.584 nan 8.250 nan 0.000 0.446 105 H N 0.028 119.006 119.070 -0.153 0.000 2.293 105 H HA -0.105 4.452 4.556 0.001 0.000 0.300 105 H C 1.463 176.586 175.328 -0.342 0.000 1.082 105 H CA 1.882 57.753 56.048 -0.295 0.000 1.308 105 H CB -0.058 29.427 29.762 -0.462 0.000 1.375 105 H HN 0.067 nan 8.280 nan 0.000 0.495 106 F N -1.124 118.712 119.950 -0.189 0.000 2.569 106 F HA 0.160 4.687 4.527 0.001 0.000 0.295 106 F C 1.139 176.790 175.800 -0.248 0.000 1.115 106 F CA 0.283 58.140 58.000 -0.237 0.000 1.450 106 F CB 0.364 39.276 39.000 -0.146 0.000 1.107 106 F HN 0.152 nan 8.300 nan 0.000 0.563 107 C N 2.156 121.390 119.300 -0.110 0.000 3.290 107 C HA 0.332 4.793 4.460 0.000 0.000 0.206 107 C C -2.246 172.695 174.990 -0.082 0.000 1.639 107 C CA -1.636 57.320 59.018 -0.104 0.000 1.408 107 C CB -0.990 26.660 27.740 -0.150 0.000 2.197 107 C HN -0.031 nan 8.230 nan 0.000 0.508 108 P HA 0.129 nan 4.420 nan 0.000 0.268 108 P C 0.296 177.571 177.300 -0.042 0.000 1.204 108 P CA 1.096 64.158 63.100 -0.063 0.000 0.768 108 P CB 0.475 32.130 31.700 -0.075 0.000 0.842 109 N N -1.003 117.683 118.700 -0.024 0.000 2.965 109 N HA -0.115 4.625 4.740 0.000 0.000 0.232 109 N C -0.324 175.178 175.510 -0.013 0.000 0.913 109 N CA 0.622 53.665 53.050 -0.011 0.000 0.981 109 N CB -1.861 36.618 38.487 -0.014 0.000 1.077 109 N HN 0.236 nan 8.380 nan 0.000 0.589 110 V N 3.199 123.097 119.914 -0.025 0.000 2.488 110 V HA 0.236 4.356 4.120 0.000 0.000 0.277 110 V C -1.531 174.551 176.094 -0.019 0.000 1.046 110 V CA -0.932 61.347 62.300 -0.035 0.000 0.986 110 V CB 1.052 32.846 31.823 -0.049 0.000 0.989 110 V HN -0.005 nan 8.190 nan 0.000 0.475 111 P HA 0.248 nan 4.420 nan 0.000 0.268 111 P C -0.715 176.572 177.300 -0.022 0.000 1.204 111 P CA 0.138 63.228 63.100 -0.017 0.000 0.768 111 P CB 0.670 32.258 31.700 -0.187 0.000 0.842 112 I N 3.947 124.558 120.570 0.067 0.000 2.378 112 I HA 0.345 4.515 4.170 0.000 0.000 0.291 112 I C 0.498 176.686 176.117 0.119 0.000 0.992 112 I CA -0.834 60.507 61.300 0.068 0.000 1.154 112 I CB 1.288 39.340 38.000 0.087 0.000 1.315 112 I HN 0.140 nan 8.210 nan 0.000 0.448 113 I N 6.758 127.363 120.570 0.058 0.000 2.321 113 I HA 0.206 4.376 4.170 0.000 0.000 0.291 113 I C -0.401 175.752 176.117 0.060 0.000 0.998 113 I CA -0.677 60.669 61.300 0.077 0.000 1.227 113 I CB 1.393 39.387 38.000 -0.010 0.000 1.368 113 I HN 0.357 nan 8.210 nan 0.000 0.466 114 L N 8.967 130.276 121.223 0.142 0.000 2.313 114 L HA 0.382 4.723 4.340 0.000 0.000 0.282 114 L C -0.474 176.438 176.870 0.071 0.000 1.092 114 L CA 0.140 55.108 54.840 0.214 0.000 0.831 114 L CB 0.967 43.271 42.059 0.408 0.000 1.159 114 L HN 0.300 nan 8.230 nan 0.000 0.442 115 V N 4.957 124.845 119.914 -0.044 0.000 2.407 115 V HA 0.541 4.662 4.120 0.000 0.000 0.291 115 V C 0.600 176.335 176.094 -0.599 0.000 1.018 115 V CA -0.590 61.525 62.300 -0.310 0.000 0.842 115 V CB 1.341 32.988 31.823 -0.293 0.000 0.996 115 V HN 0.886 nan 8.190 nan 0.000 0.426 116 G N 3.638 111.974 108.800 -0.772 0.000 2.356 116 G HA2 0.347 4.307 3.960 0.000 0.000 0.300 116 G HA3 0.347 4.307 3.960 0.000 0.000 0.300 116 G C -0.182 174.368 174.900 -0.583 0.000 1.107 116 G CA -0.312 44.116 45.100 -1.120 0.000 0.960 116 G HN 0.574 nan 8.290 nan 0.000 0.418 117 N N 1.059 119.448 118.700 -0.520 0.000 2.476 117 N HA 0.290 5.030 4.740 0.000 0.000 0.275 117 N C 0.474 175.890 175.510 -0.156 0.000 1.190 117 N CA -0.419 52.474 53.050 -0.262 0.000 0.977 117 N CB 0.880 39.244 38.487 -0.205 0.000 1.200 117 N HN 0.585 nan 8.380 nan 0.000 0.515 118 K N -0.696 119.656 120.400 -0.080 0.000 3.117 118 K HA -0.234 4.086 4.320 0.000 0.000 0.269 118 K C 0.622 177.204 176.600 -0.029 0.000 1.098 118 K CA 0.430 56.696 56.287 -0.034 0.000 0.785 118 K CB -0.969 31.522 32.500 -0.014 0.000 1.242 118 K HN 0.561 nan 8.250 nan 0.000 0.491 119 K N 1.964 122.338 120.400 -0.043 0.000 2.152 119 K HA -0.202 4.119 4.320 0.000 0.000 0.206 119 K C 1.630 178.225 176.600 -0.008 0.000 1.048 119 K CA 2.139 58.411 56.287 -0.024 0.000 0.933 119 K CB -0.014 32.465 32.500 -0.035 0.000 0.721 119 K HN 0.490 nan 8.250 nan 0.000 0.447 120 D N 0.585 120.976 120.400 -0.015 0.000 2.265 120 D HA -0.216 4.425 4.640 0.000 0.000 0.208 120 D C 1.665 177.965 176.300 0.001 0.000 0.977 120 D CA 0.912 54.904 54.000 -0.014 0.000 0.871 120 D CB -0.190 40.591 40.800 -0.033 0.000 0.925 120 D HN 0.348 nan 8.370 nan 0.000 0.485 121 L N -0.183 121.045 121.223 0.010 0.000 2.509 121 L HA 0.119 4.459 4.340 0.000 0.000 0.222 121 L C 2.821 179.710 176.870 0.031 0.000 1.123 121 L CA -0.125 54.730 54.840 0.025 0.000 0.856 121 L CB -0.271 41.807 42.059 0.032 0.000 0.985 121 L HN -0.063 nan 8.230 nan 0.000 0.456 122 R N 0.505 121.024 120.500 0.031 0.000 2.081 122 R HA -0.208 4.132 4.340 0.000 0.000 0.235 122 R C 1.945 178.264 176.300 0.031 0.000 1.131 122 R CA 1.625 57.747 56.100 0.038 0.000 0.960 122 R CB 0.116 30.442 30.300 0.044 0.000 0.856 122 R HN 0.248 nan 8.270 nan 0.000 0.436 123 Q N 0.177 119.992 119.800 0.025 0.000 2.384 123 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 123 Q C -0.693 175.322 176.000 0.025 0.000 0.904 123 Q CA 0.164 55.980 55.803 0.022 0.000 0.933 123 Q CB 0.502 29.251 28.738 0.018 0.000 1.077 123 Q HN 0.240 nan 8.270 nan 0.000 0.522 124 D N 0.707 121.124 120.400 0.029 0.000 2.426 124 D HA -0.108 4.533 4.640 0.000 0.000 0.261 124 D C 0.976 177.307 176.300 0.052 0.000 1.245 124 D CA 0.281 54.306 54.000 0.043 0.000 0.917 124 D CB 0.726 41.557 40.800 0.051 0.000 1.123 124 D HN 0.327 nan 8.370 nan 0.000 0.508 125 E N 2.774 123.007 120.200 0.056 0.000 2.077 125 E HA -0.335 4.016 4.350 0.000 0.000 0.193 125 E C 1.496 178.139 176.600 0.072 0.000 0.989 125 E CA 1.011 57.443 56.400 0.053 0.000 0.800 125 E CB -0.320 29.408 29.700 0.047 0.000 0.746 125 E HN 0.731 nan 8.360 nan 0.000 0.452 126 H N 1.057 120.133 119.070 0.009 0.000 2.319 126 H HA -0.110 4.446 4.556 0.000 0.000 0.297 126 H C 1.851 177.188 175.328 0.016 0.000 1.097 126 H CA 2.830 58.885 56.048 0.011 0.000 1.285 126 H CB -0.414 29.354 29.762 0.010 0.000 1.368 126 H HN 0.170 nan 8.280 nan 0.000 0.495 127 T N 0.897 115.438 114.554 -0.021 0.000 2.684 127 T HA -0.143 4.207 4.350 0.000 0.000 0.267 127 T C 2.069 176.729 174.700 -0.067 0.000 1.036 127 T CA 1.571 63.633 62.100 -0.063 0.000 1.148 127 T CB -0.134 68.746 68.868 0.020 0.000 0.863 127 T HN 0.383 nan 8.240 nan 0.000 0.436 128 R N 0.762 121.246 120.500 -0.026 0.000 2.103 128 R HA -0.040 4.300 4.340 0.000 0.000 0.242 128 R C 2.721 178.999 176.300 -0.036 0.000 1.142 128 R CA 1.271 57.361 56.100 -0.017 0.000 0.960 128 R CB -0.266 30.036 30.300 0.003 0.000 0.858 128 R HN 0.369 nan 8.270 nan 0.000 0.439 129 R N 0.501 120.967 120.500 -0.057 0.000 2.090 129 R HA -0.080 4.260 4.340 0.000 0.000 0.228 129 R C 2.170 178.417 176.300 -0.088 0.000 1.110 129 R CA 1.031 57.096 56.100 -0.058 0.000 0.973 129 R CB -0.065 30.210 30.300 -0.041 0.000 0.869 129 R HN 0.356 nan 8.270 nan 0.000 0.440 130 E N 0.704 120.804 120.200 -0.167 0.000 2.031 130 E HA -0.174 4.177 4.350 0.000 0.000 0.193 130 E C 2.035 178.592 176.600 -0.073 0.000 0.994 130 E CA 1.073 57.382 56.400 -0.150 0.000 0.800 130 E CB -0.030 29.526 29.700 -0.240 0.000 0.752 130 E HN 0.237 nan 8.360 nan 0.000 0.447 131 L N 0.299 121.488 121.223 -0.057 0.000 2.083 131 L HA -0.182 4.158 4.340 0.000 0.000 0.209 131 L C 2.530 179.391 176.870 -0.014 0.000 1.083 131 L CA 0.908 55.735 54.840 -0.022 0.000 0.752 131 L CB -0.419 41.636 42.059 -0.007 0.000 0.899 131 L HN 0.170 nan 8.230 nan 0.000 0.433 132 A N 0.039 122.848 122.820 -0.018 0.000 1.972 132 A HA -0.207 4.113 4.320 0.000 0.000 0.219 132 A C 2.270 179.849 177.584 -0.009 0.000 1.169 132 A CA 1.450 53.481 52.037 -0.010 0.000 0.635 132 A CB -0.330 18.665 19.000 -0.009 0.000 0.810 132 A HN 0.316 nan 8.150 nan 0.000 0.446 133 K N -1.129 119.262 120.400 -0.015 0.000 2.211 133 K HA -0.064 4.256 4.320 0.000 0.000 0.204 133 K C 1.167 177.764 176.600 -0.004 0.000 1.047 133 K CA 1.175 57.456 56.287 -0.010 0.000 0.935 133 K CB -0.143 32.349 32.500 -0.013 0.000 0.728 133 K HN 0.357 nan 8.250 nan 0.000 0.452 134 M N 0.458 120.056 119.600 -0.004 0.000 2.431 134 M HA 0.060 4.540 4.480 0.000 0.000 0.237 134 M C -0.364 175.938 176.300 0.004 0.000 1.130 134 M CA 0.495 55.796 55.300 0.002 0.000 1.002 134 M CB 0.027 32.630 32.600 0.005 0.000 1.524 134 M HN 0.018 nan 8.290 nan 0.000 0.482 135 K N 0.991 121.392 120.400 0.002 0.000 3.071 135 K HA -0.212 4.108 4.320 0.000 0.000 0.265 135 K C -0.269 176.333 176.600 0.005 0.000 1.060 135 K CA 0.669 56.958 56.287 0.003 0.000 0.767 135 K CB -1.350 31.151 32.500 0.003 0.000 1.241 135 K HN 0.519 nan 8.250 nan 0.000 0.486 136 Q N 0.078 119.881 119.800 0.005 0.000 2.496 136 Q HA 0.485 4.825 4.340 0.000 0.000 0.286 136 Q C -0.577 175.429 176.000 0.010 0.000 1.103 136 Q CA -1.013 54.796 55.803 0.010 0.000 0.813 136 Q CB 2.288 31.035 28.738 0.015 0.000 1.444 136 Q HN 0.346 nan 8.270 nan 0.000 0.443 137 E N -0.678 119.532 120.200 0.017 0.000 2.429 137 E HA 0.555 4.906 4.350 0.000 0.000 0.276 137 E C -2.807 173.814 176.600 0.035 0.000 0.953 137 E CA -2.353 54.059 56.400 0.021 0.000 0.787 137 E CB 1.533 31.244 29.700 0.018 0.000 1.307 137 E HN 0.142 nan 8.360 nan 0.000 0.458 138 P HA -0.055 nan 4.420 nan 0.000 0.266 138 P C -0.391 176.957 177.300 0.080 0.000 1.193 138 P CA -0.179 62.960 63.100 0.066 0.000 0.770 138 P CB 0.393 32.129 31.700 0.060 0.000 0.836 139 V N 4.351 124.338 119.914 0.121 0.000 2.644 139 V HA -0.092 4.029 4.120 0.000 0.000 0.305 139 V C 1.214 177.384 176.094 0.128 0.000 1.053 139 V CA 0.584 62.964 62.300 0.133 0.000 1.186 139 V CB -0.491 31.480 31.823 0.246 0.000 0.895 139 V HN 0.472 nan 8.190 nan 0.000 0.490 140 R N 3.130 123.678 120.500 0.081 0.000 2.441 140 R HA 0.205 4.545 4.340 0.000 0.000 0.284 140 R C 1.654 178.011 176.300 0.095 0.000 1.070 140 R CA 0.359 56.502 56.100 0.072 0.000 1.047 140 R CB 0.691 31.010 30.300 0.031 0.000 1.016 140 R HN 0.931 nan 8.270 nan 0.000 0.477 141 S N 1.235 117.005 115.700 0.116 0.000 2.400 141 S HA -0.269 4.201 4.470 0.000 0.000 0.232 141 S C 1.768 176.371 174.600 0.005 0.000 1.025 141 S CA 1.540 59.837 58.200 0.161 0.000 0.993 141 S CB -0.153 63.160 63.200 0.188 0.000 0.808 141 S HN 0.793 nan 8.310 nan 0.000 0.478 142 E N 1.499 121.688 120.200 -0.017 0.000 2.077 142 E HA -0.225 4.125 4.350 0.000 0.000 0.193 142 E C 1.992 178.518 176.600 -0.124 0.000 0.989 142 E CA 1.474 57.832 56.400 -0.070 0.000 0.800 142 E CB -0.292 29.387 29.700 -0.036 0.000 0.746 142 E HN 0.774 nan 8.360 nan 0.000 0.452 143 E N -0.189 119.951 120.200 -0.099 0.000 2.110 143 E HA -0.141 4.210 4.350 0.000 0.000 0.193 143 E C 2.084 178.546 176.600 -0.229 0.000 0.988 143 E CA 0.853 57.173 56.400 -0.133 0.000 0.804 143 E CB -0.236 29.407 29.700 -0.095 0.000 0.745 143 E HN 0.471 nan 8.360 nan 0.000 0.458 144 G N 1.401 110.044 108.800 -0.262 0.000 2.433 144 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 144 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 144 G C 1.532 175.847 174.900 -0.975 0.000 1.186 144 G CA 0.542 45.348 45.100 -0.489 0.000 0.779 144 G HN 0.093 nan 8.290 nan 0.000 0.543 145 R N 0.372 120.290 120.500 -0.970 0.000 2.091 145 R HA -0.072 4.269 4.340 0.000 0.000 0.238 145 R C 2.244 178.370 176.300 -0.291 0.000 1.136 145 R CA 1.500 57.248 56.100 -0.585 0.000 0.959 145 R CB -0.360 29.761 30.300 -0.299 0.000 0.856 145 R HN 0.239 nan 8.270 nan 0.000 0.437 146 D N 0.520 120.785 120.400 -0.226 0.000 2.117 146 D HA -0.178 4.462 4.640 0.000 0.000 0.197 146 D C 1.766 177.990 176.300 -0.127 0.000 0.987 146 D CA 1.212 55.128 54.000 -0.141 0.000 0.829 146 D CB -0.163 40.568 40.800 -0.115 0.000 0.961 146 D HN 0.036 nan 8.370 nan 0.000 0.460 147 M N 0.966 120.470 119.600 -0.161 0.000 2.117 147 M HA -0.068 4.412 4.480 0.000 0.000 0.262 147 M C 1.916 178.184 176.300 -0.054 0.000 1.065 147 M CA 1.355 56.587 55.300 -0.112 0.000 1.114 147 M CB -0.475 32.033 32.600 -0.154 0.000 1.361 147 M HN -0.009 nan 8.290 nan 0.000 0.408 148 A N 0.125 122.908 122.820 -0.061 0.000 1.908 148 A HA -0.201 4.119 4.320 0.000 0.000 0.218 148 A C 2.076 179.668 177.584 0.012 0.000 1.181 148 A CA 2.076 54.132 52.037 0.032 0.000 0.627 148 A CB -1.052 18.002 19.000 0.089 0.000 0.818 148 A HN 0.691 nan 8.150 nan 0.000 0.445 149 N N -0.681 118.002 118.700 -0.030 0.000 2.142 149 N HA -0.168 4.573 4.740 0.000 0.000 0.186 149 N C 1.994 177.494 175.510 -0.016 0.000 1.023 149 N CA 1.438 54.474 53.050 -0.024 0.000 0.852 149 N CB -0.326 38.137 38.487 -0.040 0.000 0.998 149 N HN 0.630 nan 8.380 nan 0.000 0.424 150 R N 1.748 122.234 120.500 -0.024 0.000 2.091 150 R HA -0.102 4.238 4.340 0.000 0.000 0.238 150 R C 2.028 178.329 176.300 0.002 0.000 1.136 150 R CA 1.364 57.455 56.100 -0.016 0.000 0.959 150 R CB -0.231 30.053 30.300 -0.026 0.000 0.856 150 R HN 0.348 nan 8.270 nan 0.000 0.437 151 I N -2.084 118.497 120.570 0.017 0.000 3.875 151 I HA 0.276 4.446 4.170 0.000 0.000 0.329 151 I C -0.424 175.718 176.117 0.043 0.000 1.295 151 I CA -0.127 61.195 61.300 0.036 0.000 1.129 151 I CB 0.508 38.545 38.000 0.061 0.000 1.008 151 I HN -0.026 nan 8.210 nan 0.000 0.413 152 S N 1.308 117.027 115.700 0.032 0.000 3.614 152 S HA -0.190 4.280 4.470 0.000 0.000 0.360 152 S C 0.775 175.412 174.600 0.062 0.000 1.023 152 S CA 0.438 58.658 58.200 0.035 0.000 1.114 152 S CB -2.107 61.110 63.200 0.029 0.000 0.907 152 S HN 0.927 nan 8.310 nan 0.000 0.470 153 A N 0.263 123.131 122.820 0.080 0.000 2.466 153 A HA 0.567 4.888 4.320 0.000 0.000 0.238 153 A C 0.854 178.523 177.584 0.140 0.000 1.074 153 A CA 0.300 52.414 52.037 0.128 0.000 0.774 153 A CB -0.005 19.087 19.000 0.153 0.000 1.015 153 A HN 0.644 nan 8.150 nan 0.000 0.498 154 F N 1.529 121.497 119.950 0.030 0.000 2.171 154 F HA 0.229 4.759 4.527 0.004 0.000 0.300 154 F C 1.132 176.950 175.800 0.029 0.000 1.090 154 F CA 1.792 59.804 58.000 0.020 0.000 1.293 154 F CB 0.036 39.040 39.000 0.006 0.000 1.013 154 F HN 0.739 nan 8.300 nan 0.000 0.486 155 G N -1.997 106.932 108.800 0.215 0.000 2.623 155 G HA2 0.383 4.343 3.960 0.000 0.000 0.290 155 G HA3 0.383 4.343 3.960 0.000 0.000 0.290 155 G C -2.526 172.497 174.900 0.205 0.000 1.437 155 G CA -0.561 44.624 45.100 0.142 0.000 0.798 155 G HN 0.049 nan 8.290 nan 0.000 0.488 156 Y N 0.272 120.598 120.300 0.043 0.000 2.373 156 Y HA 0.802 5.353 4.550 0.002 0.000 0.336 156 Y C -1.124 174.793 175.900 0.029 0.000 0.979 156 Y CA -0.980 57.151 58.100 0.052 0.000 1.080 156 Y CB 1.586 40.081 38.460 0.058 0.000 1.190 156 Y HN 0.548 nan 8.280 nan 0.000 0.446 157 L N 5.057 125.843 121.223 -0.727 0.000 2.376 157 L HA 0.602 4.942 4.340 0.000 0.000 0.258 157 L C -1.113 175.315 176.870 -0.738 0.000 1.013 157 L CA -0.932 53.567 54.840 -0.568 0.000 0.822 157 L CB 2.865 44.741 42.059 -0.305 0.000 1.388 157 L HN 0.609 nan 8.230 nan 0.000 0.413 158 E N 0.487 120.430 120.200 -0.428 0.000 2.312 158 E HA 0.691 5.041 4.350 0.000 0.000 0.267 158 E C -1.391 175.091 176.600 -0.197 0.000 0.894 158 E CA -0.690 55.526 56.400 -0.307 0.000 0.773 158 E CB 2.735 32.336 29.700 -0.166 0.000 1.241 158 E HN 0.677 nan 8.360 nan 0.000 0.432 159 C N -0.768 118.429 119.300 -0.171 0.000 3.321 159 C HA 0.803 5.264 4.460 0.000 0.000 0.329 159 C C -0.924 174.021 174.990 -0.075 0.000 1.394 159 C CA -0.893 58.062 59.018 -0.105 0.000 1.291 159 C CB 1.290 28.968 27.740 -0.103 0.000 1.606 159 C HN 0.610 nan 8.230 nan 0.000 0.463 160 S N 0.109 115.790 115.700 -0.031 0.000 2.756 160 S HA 0.634 5.104 4.470 0.000 0.000 0.303 160 S C 0.759 175.381 174.600 0.038 0.000 1.135 160 S CA 0.335 58.529 58.200 -0.009 0.000 1.066 160 S CB 1.205 64.392 63.200 -0.022 0.000 1.008 160 S HN 2.050 nan 8.310 nan 0.000 0.482 161 A N 5.140 128.018 122.820 0.097 0.000 1.978 161 A HA -0.080 4.241 4.320 0.000 0.000 0.220 161 A C 2.031 179.749 177.584 0.224 0.000 1.170 161 A CA 1.802 53.966 52.037 0.212 0.000 0.636 161 A CB -0.501 18.667 19.000 0.280 0.000 0.810 161 A HN 0.837 nan 8.150 nan 0.000 0.448 162 K N -0.524 119.895 120.400 0.032 0.000 2.026 162 K HA -0.163 4.158 4.320 0.000 0.000 0.208 162 K C 2.024 178.488 176.600 -0.226 0.000 1.048 162 K CA 2.044 58.090 56.287 -0.401 0.000 0.929 162 K CB -0.246 32.007 32.500 -0.411 0.000 0.713 162 K HN 0.622 nan 8.250 nan 0.000 0.439 163 T N -2.812 111.681 114.554 -0.103 0.000 3.057 163 T HA 0.197 4.547 4.350 0.000 0.000 0.254 163 T C 0.635 175.323 174.700 -0.019 0.000 1.094 163 T CA 0.486 62.546 62.100 -0.066 0.000 1.088 163 T CB 0.129 68.967 68.868 -0.050 0.000 0.934 163 T HN 0.339 nan 8.240 nan 0.000 0.497 164 K N 0.007 120.416 120.400 0.015 0.000 3.573 164 K HA -0.153 4.167 4.320 0.000 0.000 0.280 164 K C 0.117 176.742 176.600 0.041 0.000 1.257 164 K CA 1.000 57.316 56.287 0.049 0.000 0.990 164 K CB -1.525 31.003 32.500 0.047 0.000 1.297 164 K HN 0.712 nan 8.250 nan 0.000 0.488 165 E N 0.752 120.961 120.200 0.016 0.000 2.493 165 E HA 0.096 4.446 4.350 0.000 0.000 0.255 165 E C 1.211 177.812 176.600 0.002 0.000 0.999 165 E CA 1.184 57.589 56.400 0.007 0.000 0.934 165 E CB 0.104 29.801 29.700 -0.006 0.000 0.940 165 E HN 0.413 nan 8.360 nan 0.000 0.473 166 G N 2.905 111.708 108.800 0.004 0.000 2.189 166 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 166 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 166 G C 0.843 175.736 174.900 -0.012 0.000 0.975 166 G CA 0.368 45.457 45.100 -0.018 0.000 0.644 166 G HN 0.489 nan 8.290 nan 0.000 0.537 167 V N 0.841 120.782 119.914 0.046 0.000 2.270 167 V HA -0.148 3.973 4.120 0.000 0.000 0.245 167 V C 2.796 178.988 176.094 0.164 0.000 1.043 167 V CA 2.830 65.201 62.300 0.118 0.000 1.014 167 V CB -0.476 31.464 31.823 0.194 0.000 0.645 167 V HN 0.570 nan 8.190 nan 0.000 0.447 168 R N 1.029 121.636 120.500 0.179 0.000 2.096 168 R HA -0.248 4.092 4.340 0.000 0.000 0.240 168 R C 2.163 178.497 176.300 0.057 0.000 1.139 168 R CA 2.330 58.541 56.100 0.184 0.000 0.952 168 R CB -0.647 29.767 30.300 0.191 0.000 0.854 168 R HN 0.520 nan 8.270 nan 0.000 0.436 169 E N -0.205 120.007 120.200 0.019 0.000 2.118 169 E HA -0.120 4.230 4.350 0.000 0.000 0.195 169 E C 1.812 178.349 176.600 -0.105 0.000 0.992 169 E CA 1.594 57.978 56.400 -0.027 0.000 0.804 169 E CB -0.261 29.423 29.700 -0.026 0.000 0.741 169 E HN 0.242 nan 8.360 nan 0.000 0.458 170 V N -0.018 119.783 119.914 -0.189 0.000 2.287 170 V HA -0.244 3.877 4.120 0.000 0.000 0.248 170 V C 2.022 177.809 176.094 -0.512 0.000 1.053 170 V CA 2.102 64.167 62.300 -0.392 0.000 1.027 170 V CB -0.594 30.889 31.823 -0.566 0.000 0.646 170 V HN 0.287 nan 8.190 nan 0.000 0.447 171 F N -0.052 119.665 119.950 -0.389 0.000 2.367 171 F HA 0.000 4.532 4.527 0.008 0.000 0.298 171 F C 2.353 177.991 175.800 -0.269 0.000 1.094 171 F CA 0.914 58.620 58.000 -0.490 0.000 1.409 171 F CB -0.309 37.953 39.000 -1.230 0.000 1.064 171 F HN 0.162 nan 8.300 nan 0.000 0.528 172 E N 0.244 120.422 120.200 -0.037 0.000 2.031 172 E HA -0.282 4.068 4.350 0.000 0.000 0.193 172 E C 2.219 178.817 176.600 -0.003 0.000 0.994 172 E CA 1.534 57.942 56.400 0.013 0.000 0.800 172 E CB -0.283 29.436 29.700 0.032 0.000 0.752 172 E HN 0.385 nan 8.360 nan 0.000 0.447 173 M N 0.561 120.145 119.600 -0.026 0.000 2.159 173 M HA -0.173 4.307 4.480 0.000 0.000 0.263 173 M C 2.265 178.524 176.300 -0.068 0.000 1.063 173 M CA 1.628 56.939 55.300 0.018 0.000 1.110 173 M CB -0.051 32.577 32.600 0.048 0.000 1.374 173 M HN 0.136 nan 8.290 nan 0.000 0.411 174 A N -0.378 122.354 122.820 -0.147 0.000 1.902 174 A HA -0.152 4.168 4.320 0.000 0.000 0.217 174 A C 2.036 179.537 177.584 -0.137 0.000 1.181 174 A CA 2.274 54.199 52.037 -0.187 0.000 0.623 174 A CB -1.220 17.657 19.000 -0.206 0.000 0.818 174 A HN 0.571 nan 8.150 nan 0.000 0.443 175 T N -0.290 114.232 114.554 -0.055 0.000 2.777 175 T HA -0.123 4.227 4.350 0.000 0.000 0.266 175 T C 2.056 176.731 174.700 -0.042 0.000 1.040 175 T CA 1.432 63.523 62.100 -0.015 0.000 1.141 175 T CB -0.235 68.657 68.868 0.041 0.000 0.868 175 T HN 0.508 nan 8.240 nan 0.000 0.444 176 R N 1.133 121.612 120.500 -0.034 0.000 2.083 176 R HA -0.012 4.328 4.340 0.000 0.000 0.237 176 R C 2.887 179.119 176.300 -0.113 0.000 1.137 176 R CA 1.380 57.477 56.100 -0.007 0.000 0.951 176 R CB -0.642 29.711 30.300 0.089 0.000 0.851 176 R HN 0.372 nan 8.270 nan 0.000 0.434 177 A N 1.032 123.604 122.820 -0.413 0.000 1.883 177 A HA -0.144 4.177 4.320 0.000 0.000 0.217 177 A C 2.455 179.818 177.584 -0.369 0.000 1.186 177 A CA 1.972 53.509 52.037 -0.833 0.000 0.624 177 A CB -1.371 16.804 19.000 -1.375 0.000 0.822 177 A HN 0.496 nan 8.150 nan 0.000 0.444 178 G N -0.184 108.473 108.800 -0.238 0.000 2.469 178 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 178 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 178 G C 1.440 176.296 174.900 -0.075 0.000 1.150 178 G CA 1.084 46.109 45.100 -0.125 0.000 0.763 178 G HN 0.468 nan 8.290 nan 0.000 0.561 179 L N 0.950 122.141 121.223 -0.054 0.000 2.549 179 L HA -0.063 4.277 4.340 0.000 0.000 0.230 179 L C 2.913 179.777 176.870 -0.010 0.000 1.162 179 L CA 1.111 55.940 54.840 -0.018 0.000 0.834 179 L CB -0.208 41.852 42.059 0.002 0.000 0.947 179 L HN 0.524 nan 8.230 nan 0.000 0.452 180 Q N -1.719 118.067 119.800 -0.023 0.000 2.356 180 Q HA 0.192 4.532 4.340 0.000 0.000 0.205 180 Q C 0.284 176.285 176.000 0.000 0.000 0.901 180 Q CA 0.128 55.935 55.803 0.007 0.000 0.938 180 Q CB 0.536 29.305 28.738 0.053 0.000 1.081 180 Q HN 0.238 nan 8.270 nan 0.000 0.517 181 V N 0.000 119.902 119.914 -0.020 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 181 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556