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 2fq4_1_A DATA FIRST_RESID 9 DATA SEQUENCE RNIETQKAIL SASYELLLES GFKAVTVDKI AERAKVSKAT IYKWWPNKAA DATA SEQUENCE VVXDGFLSAA AARLPVPDTG SALNDILIHA TSLANFLISR EGTIINELVG DATA SEQUENCE EGQFDSKLAE EYRVRYFQPR RLQAKQLLEK GIKRGELKEN LDIELSIDLI DATA SEQUENCE YGPIFYRLLV TGEKLDDSYV HDLVINAFEG IRLR 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.315 176.300 0.025 0.000 0.893 9 R CA 0.000 56.138 56.100 0.063 0.000 0.921 9 R CB 0.000 30.375 30.300 0.125 0.000 0.687 10 N N 2.032 120.776 118.700 0.072 0.000 2.448 10 N HA 0.079 4.818 4.740 -0.002 0.000 0.250 10 N C 0.628 176.089 175.510 -0.083 0.000 1.136 10 N CA 0.074 53.150 53.050 0.043 0.000 0.953 10 N CB 0.694 39.285 38.487 0.173 0.000 1.251 10 N HN 0.419 nan 8.380 nan 0.000 0.502 11 I N 3.223 123.748 120.570 -0.075 0.000 2.394 11 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 11 I C 1.792 177.873 176.117 -0.061 0.000 1.136 11 I CA 1.272 62.511 61.300 -0.101 0.000 1.425 11 I CB 0.235 38.194 38.000 -0.069 0.000 1.079 11 I HN 0.558 nan 8.210 nan 0.000 0.425 12 E N -0.634 119.556 120.200 -0.017 0.000 2.072 12 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 12 E C 2.046 178.664 176.600 0.031 0.000 0.985 12 E CA 1.784 58.190 56.400 0.009 0.000 0.801 12 E CB -0.190 29.524 29.700 0.023 0.000 0.750 12 E HN 0.480 nan 8.360 nan 0.000 0.452 13 T N 1.077 115.666 114.554 0.058 0.000 2.708 13 T HA -0.233 4.116 4.350 -0.002 0.000 0.266 13 T C 1.940 176.709 174.700 0.115 0.000 1.037 13 T CA 1.526 63.707 62.100 0.136 0.000 1.146 13 T CB -0.226 68.812 68.868 0.283 0.000 0.865 13 T HN 0.177 nan 8.240 nan 0.000 0.435 14 Q N 1.004 120.766 119.800 -0.064 0.000 2.061 14 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 14 Q C 2.349 178.379 176.000 0.050 0.000 0.984 14 Q CA 1.627 57.389 55.803 -0.068 0.000 0.846 14 Q CB -0.111 28.408 28.738 -0.365 0.000 0.902 14 Q HN 0.421 nan 8.270 nan 0.000 0.421 15 K N -0.444 119.958 120.400 0.002 0.000 2.063 15 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 15 K C 1.931 178.544 176.600 0.022 0.000 1.048 15 K CA 1.306 57.597 56.287 0.008 0.000 0.928 15 K CB -0.272 32.227 32.500 -0.002 0.000 0.713 15 K HN 0.292 nan 8.250 nan 0.000 0.442 16 A N 1.355 124.199 122.820 0.040 0.000 1.877 16 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 16 A C 2.110 179.716 177.584 0.037 0.000 1.186 16 A CA 1.550 53.613 52.037 0.043 0.000 0.620 16 A CB -0.552 18.482 19.000 0.058 0.000 0.822 16 A HN 0.354 nan 8.150 nan 0.000 0.443 17 I N -0.356 120.250 120.570 0.059 0.000 2.179 17 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 17 I C 2.376 178.431 176.117 -0.103 0.000 1.088 17 I CA 1.151 62.455 61.300 0.007 0.000 1.357 17 I CB -0.330 37.731 38.000 0.102 0.000 1.051 17 I HN 0.284 nan 8.210 nan 0.000 0.409 18 L N -0.306 120.855 121.223 -0.104 0.000 2.056 18 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 18 L C 2.663 179.522 176.870 -0.019 0.000 1.078 18 L CA 1.130 55.897 54.840 -0.121 0.000 0.749 18 L CB -0.533 41.482 42.059 -0.073 0.000 0.901 18 L HN 0.173 nan 8.230 nan 0.000 0.433 19 S N -0.014 115.694 115.700 0.014 0.000 2.368 19 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 19 S C 2.219 176.866 174.600 0.078 0.000 1.029 19 S CA 1.135 59.375 58.200 0.066 0.000 0.988 19 S CB -0.269 62.960 63.200 0.050 0.000 0.838 19 S HN 0.484 nan 8.310 nan 0.000 0.462 20 A N 2.000 124.837 122.820 0.029 0.000 1.877 20 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 20 A C 2.394 179.981 177.584 0.004 0.000 1.186 20 A CA 2.145 54.189 52.037 0.010 0.000 0.620 20 A CB -1.127 17.868 19.000 -0.008 0.000 0.822 20 A HN 0.630 nan 8.150 nan 0.000 0.443 21 S N -1.771 113.922 115.700 -0.011 0.000 2.382 21 S HA -0.235 4.234 4.470 -0.002 0.000 0.228 21 S C 1.974 176.617 174.600 0.071 0.000 1.027 21 S CA 1.605 59.797 58.200 -0.014 0.000 0.991 21 S CB -0.742 62.411 63.200 -0.078 0.000 0.823 21 S HN 0.619 nan 8.310 nan 0.000 0.469 22 Y N 2.181 122.474 120.300 -0.013 0.000 2.243 22 Y HA 0.126 4.675 4.550 -0.001 0.000 0.293 22 Y C 2.276 178.188 175.900 0.020 0.000 1.124 22 Y CA 1.430 59.549 58.100 0.031 0.000 1.159 22 Y CB -0.513 37.978 38.460 0.051 0.000 1.008 22 Y HN 0.340 nan 8.280 nan 0.000 0.527 23 E N 0.138 120.336 120.200 -0.003 0.000 2.038 23 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 23 E C 2.207 178.742 176.600 -0.108 0.000 1.000 23 E CA 1.838 58.189 56.400 -0.081 0.000 0.803 23 E CB -0.400 29.294 29.700 -0.011 0.000 0.750 23 E HN 0.455 nan 8.360 nan 0.000 0.448 24 L N 0.501 121.683 121.223 -0.069 0.000 2.083 24 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 24 L C 2.581 179.398 176.870 -0.088 0.000 1.083 24 L CA 0.469 55.266 54.840 -0.072 0.000 0.752 24 L CB -0.351 41.670 42.059 -0.064 0.000 0.899 24 L HN 0.204 nan 8.230 nan 0.000 0.433 25 L N -0.183 120.985 121.223 -0.092 0.000 2.017 25 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 25 L C 2.319 179.110 176.870 -0.132 0.000 1.073 25 L CA 1.783 56.578 54.840 -0.076 0.000 0.745 25 L CB -0.363 41.687 42.059 -0.014 0.000 0.894 25 L HN 0.097 nan 8.230 nan 0.000 0.432 26 L N -0.893 120.180 121.223 -0.250 0.000 2.093 26 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 26 L C 2.527 179.314 176.870 -0.138 0.000 1.085 26 L CA 1.419 56.118 54.840 -0.235 0.000 0.755 26 L CB -0.635 41.218 42.059 -0.342 0.000 0.904 26 L HN 0.371 nan 8.230 nan 0.000 0.435 27 E N -0.060 120.068 120.200 -0.119 0.000 2.051 27 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 27 E C 2.044 178.606 176.600 -0.064 0.000 0.991 27 E CA 1.818 58.170 56.400 -0.080 0.000 0.799 27 E CB 0.066 29.724 29.700 -0.069 0.000 0.748 27 E HN 0.491 nan 8.360 nan 0.000 0.449 28 S N -1.264 114.399 115.700 -0.062 0.000 2.604 28 S HA 0.368 4.837 4.470 -0.002 0.000 0.235 28 S C 0.651 175.228 174.600 -0.038 0.000 1.043 28 S CA 0.083 58.253 58.200 -0.049 0.000 0.997 28 S CB 1.206 64.373 63.200 -0.054 0.000 0.956 28 S HN 0.374 nan 8.310 nan 0.000 0.535 29 G N 1.303 110.084 108.800 -0.031 0.000 2.730 29 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.686 29 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.686 29 G C -0.119 174.807 174.900 0.043 0.000 1.343 29 G CA -0.258 44.849 45.100 0.013 0.000 0.826 29 G HN 0.474 nan 8.290 nan 0.000 0.582 30 F N 1.255 121.184 119.950 -0.035 0.000 2.102 30 F HA -0.008 4.518 4.527 -0.002 0.000 0.298 30 F C 2.635 178.431 175.800 -0.006 0.000 1.105 30 F CA 2.594 60.585 58.000 -0.015 0.000 1.239 30 F CB -0.156 38.847 39.000 0.004 0.000 0.991 30 F HN 0.581 nan 8.300 nan 0.000 0.474 31 K N 0.261 120.716 120.400 0.091 0.000 2.103 31 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 31 K C 2.076 178.605 176.600 -0.117 0.000 1.048 31 K CA 1.313 57.599 56.287 -0.002 0.000 0.930 31 K CB -0.484 32.051 32.500 0.059 0.000 0.716 31 K HN 0.321 nan 8.250 nan 0.000 0.444 32 A N 0.162 122.924 122.820 -0.097 0.000 2.066 32 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 32 A C 0.502 178.005 177.584 -0.134 0.000 1.157 32 A CA 0.287 52.266 52.037 -0.096 0.000 0.670 32 A CB -0.092 18.869 19.000 -0.065 0.000 0.804 32 A HN 0.068 nan 8.150 nan 0.000 0.453 33 V N 1.718 121.510 119.914 -0.204 0.000 2.673 33 V HA 0.351 4.470 4.120 -0.002 0.000 0.303 33 V C 0.753 176.720 176.094 -0.212 0.000 1.046 33 V CA 0.782 62.954 62.300 -0.213 0.000 1.126 33 V CB 0.557 32.219 31.823 -0.269 0.000 0.934 33 V HN 0.635 nan 8.190 nan 0.000 0.487 34 T N 0.711 115.181 114.554 -0.140 0.000 2.896 34 T HA 0.477 4.826 4.350 -0.002 0.000 0.297 34 T C 0.606 175.253 174.700 -0.088 0.000 1.108 34 T CA -0.560 61.478 62.100 -0.104 0.000 1.004 34 T CB 1.638 70.467 68.868 -0.066 0.000 1.159 34 T HN 0.064 nan 8.240 nan 0.000 0.499 35 V N 1.295 121.170 119.914 -0.065 0.000 2.332 35 V HA -0.142 3.976 4.120 -0.002 0.000 0.248 35 V C 2.396 178.427 176.094 -0.104 0.000 1.055 35 V CA 2.135 64.375 62.300 -0.100 0.000 1.038 35 V CB -0.766 30.982 31.823 -0.125 0.000 0.651 35 V HN 0.901 nan 8.190 nan 0.000 0.450 36 D N 0.163 120.524 120.400 -0.065 0.000 2.104 36 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 36 D C 2.256 178.525 176.300 -0.051 0.000 0.994 36 D CA 1.378 55.347 54.000 -0.051 0.000 0.830 36 D CB -0.219 40.565 40.800 -0.026 0.000 0.959 36 D HN 0.438 nan 8.370 nan 0.000 0.452 37 K N 0.141 120.509 120.400 -0.053 0.000 2.097 37 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 37 K C 2.337 178.906 176.600 -0.051 0.000 1.049 37 K CA 0.589 56.846 56.287 -0.050 0.000 0.933 37 K CB -0.040 32.426 32.500 -0.057 0.000 0.717 37 K HN 0.190 nan 8.250 nan 0.000 0.442 38 I N 0.926 121.457 120.570 -0.065 0.000 2.202 38 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 38 I C 2.533 178.622 176.117 -0.047 0.000 1.091 38 I CA 1.042 62.304 61.300 -0.064 0.000 1.368 38 I CB -0.411 37.535 38.000 -0.091 0.000 1.058 38 I HN 0.140 nan 8.210 nan 0.000 0.410 39 A N 0.479 123.266 122.820 -0.056 0.000 1.883 39 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 39 A C 2.326 179.899 177.584 -0.020 0.000 1.186 39 A CA 2.180 54.193 52.037 -0.039 0.000 0.624 39 A CB -0.772 18.194 19.000 -0.058 0.000 0.822 39 A HN 0.535 nan 8.150 nan 0.000 0.444 40 E N -0.670 119.516 120.200 -0.024 0.000 2.058 40 E HA -0.294 4.054 4.350 -0.002 0.000 0.194 40 E C 2.250 178.843 176.600 -0.010 0.000 0.997 40 E CA 1.639 58.030 56.400 -0.016 0.000 0.801 40 E CB -0.120 29.569 29.700 -0.019 0.000 0.746 40 E HN 0.432 nan 8.360 nan 0.000 0.450 41 R N 0.505 120.996 120.500 -0.014 0.000 2.090 41 R HA 0.009 4.348 4.340 -0.002 0.000 0.228 41 R C 1.891 178.192 176.300 0.001 0.000 1.110 41 R CA 1.660 57.754 56.100 -0.009 0.000 0.973 41 R CB -0.635 29.655 30.300 -0.016 0.000 0.869 41 R HN 0.203 nan 8.270 nan 0.000 0.440 42 A N 0.086 122.909 122.820 0.004 0.000 2.169 42 A HA 0.129 4.448 4.320 -0.002 0.000 0.212 42 A C 0.209 177.810 177.584 0.029 0.000 1.153 42 A CA 0.584 52.633 52.037 0.021 0.000 0.756 42 A CB -0.116 18.902 19.000 0.030 0.000 0.813 42 A HN 0.364 nan 8.150 nan 0.000 0.471 43 K N -1.451 118.960 120.400 0.019 0.000 3.150 43 K HA -0.134 4.185 4.320 -0.002 0.000 0.267 43 K C -0.209 176.410 176.600 0.032 0.000 1.028 43 K CA 0.826 57.126 56.287 0.021 0.000 0.753 43 K CB -2.487 30.026 32.500 0.022 0.000 1.288 43 K HN 1.016 nan 8.250 nan 0.000 0.473 44 V N -3.410 116.524 119.914 0.032 0.000 3.141 44 V HA 0.832 4.951 4.120 -0.002 0.000 0.312 44 V C 0.365 176.468 176.094 0.014 0.000 1.157 44 V CA -0.480 61.845 62.300 0.041 0.000 1.041 44 V CB 2.257 34.131 31.823 0.084 0.000 1.071 44 V HN 0.277 nan 8.190 nan 0.000 0.441 45 S N 0.268 115.972 115.700 0.006 0.000 2.632 45 S HA 0.418 4.887 4.470 -0.002 0.000 0.271 45 S C 0.704 175.274 174.600 -0.049 0.000 1.260 45 S CA -0.377 57.813 58.200 -0.016 0.000 1.010 45 S CB 1.222 64.415 63.200 -0.011 0.000 0.965 45 S HN 0.837 nan 8.310 nan 0.000 0.534 46 K N 0.767 121.121 120.400 -0.076 0.000 2.152 46 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 46 K C 2.267 178.769 176.600 -0.164 0.000 1.048 46 K CA 1.334 57.505 56.287 -0.193 0.000 0.933 46 K CB -0.715 31.699 32.500 -0.144 0.000 0.721 46 K HN 0.790 nan 8.250 nan 0.000 0.447 47 A N 0.640 123.446 122.820 -0.023 0.000 1.930 47 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 47 A C 2.185 179.735 177.584 -0.057 0.000 1.175 47 A CA 1.840 53.894 52.037 0.027 0.000 0.627 47 A CB -0.678 18.331 19.000 0.014 0.000 0.815 47 A HN 0.233 nan 8.150 nan 0.000 0.443 48 T N 0.435 114.932 114.554 -0.096 0.000 2.708 48 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 48 T C 1.802 176.397 174.700 -0.175 0.000 1.037 48 T CA 1.538 63.527 62.100 -0.184 0.000 1.146 48 T CB -0.415 68.419 68.868 -0.057 0.000 0.865 48 T HN 0.431 nan 8.240 nan 0.000 0.435 49 I N 0.042 120.613 120.570 0.000 0.000 2.163 49 I HA -0.202 3.967 4.170 -0.002 0.000 0.243 49 I C 1.945 178.190 176.117 0.213 0.000 1.085 49 I CA 1.472 62.889 61.300 0.196 0.000 1.347 49 I CB -0.421 37.569 38.000 -0.017 0.000 1.044 49 I HN 0.238 nan 8.210 nan 0.000 0.408 50 Y N 1.294 121.642 120.300 0.079 0.000 2.680 50 Y HA -0.104 4.445 4.550 -0.002 0.000 0.303 50 Y C 2.195 178.020 175.900 -0.125 0.000 1.166 50 Y CA 0.370 58.489 58.100 0.032 0.000 1.344 50 Y CB -0.949 37.521 38.460 0.017 0.000 1.002 50 Y HN 0.141 nan 8.280 nan 0.000 0.537 51 K N -1.393 118.868 120.400 -0.231 0.000 2.097 51 K HA -0.173 4.145 4.320 -0.002 0.000 0.206 51 K C 1.245 177.477 176.600 -0.613 0.000 1.049 51 K CA 1.520 57.435 56.287 -0.619 0.000 0.933 51 K CB -0.116 31.590 32.500 -1.325 0.000 0.717 51 K HN 0.330 nan 8.250 nan 0.000 0.442 52 W N -1.585 119.596 121.300 -0.199 0.000 2.873 52 W HA 0.179 4.837 4.660 -0.002 0.000 0.282 52 W C -0.172 175.886 176.519 -0.769 0.000 1.118 52 W CA -0.301 56.635 57.345 -0.681 0.000 1.480 52 W CB 0.506 29.150 29.460 -1.359 0.000 0.954 52 W HN -0.040 nan 8.180 nan 0.000 0.591 53 W N 1.572 123.050 121.300 0.296 0.000 2.968 53 W HA 0.242 4.901 4.660 -0.002 0.000 0.337 53 W C -2.014 174.695 176.519 0.316 0.000 1.060 53 W CA -1.617 55.882 57.345 0.256 0.000 1.240 53 W CB 1.066 30.666 29.460 0.234 0.000 1.370 53 W HN -0.351 nan 8.180 nan 0.000 0.459 54 P HA -0.128 nan 4.420 nan 0.000 0.221 54 P C -0.001 177.512 177.300 0.355 0.000 1.150 54 P CA 1.625 64.892 63.100 0.279 0.000 0.800 54 P CB 0.494 32.273 31.700 0.131 0.000 0.787 55 N N -2.367 116.584 118.700 0.418 0.000 2.927 55 N HA 0.092 4.831 4.740 -0.002 0.000 0.248 55 N C 0.326 175.990 175.510 0.257 0.000 1.443 55 N CA -0.743 52.504 53.050 0.328 0.000 0.870 55 N CB 1.370 39.979 38.487 0.202 0.000 1.444 55 N HN -0.206 nan 8.380 nan 0.000 0.519 56 K N -0.506 119.995 120.400 0.169 0.000 2.147 56 K HA 0.023 4.342 4.320 -0.002 0.000 0.205 56 K C 1.770 178.441 176.600 0.118 0.000 1.049 56 K CA 1.570 57.895 56.287 0.064 0.000 0.936 56 K CB -0.233 32.230 32.500 -0.063 0.000 0.722 56 K HN 0.490 nan 8.250 nan 0.000 0.446 57 A N 1.524 124.485 122.820 0.235 0.000 1.902 57 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 57 A C 2.527 180.267 177.584 0.259 0.000 1.181 57 A CA 1.668 53.923 52.037 0.363 0.000 0.623 57 A CB -0.966 18.235 19.000 0.336 0.000 0.818 57 A HN 0.505 nan 8.150 nan 0.000 0.443 58 A N -0.709 122.252 122.820 0.234 0.000 1.877 58 A HA -0.041 4.277 4.320 -0.002 0.000 0.216 58 A C 2.362 180.029 177.584 0.137 0.000 1.186 58 A CA 1.879 54.082 52.037 0.276 0.000 0.620 58 A CB -1.153 18.087 19.000 0.400 0.000 0.822 58 A HN 0.844 nan 8.150 nan 0.000 0.443 59 V N -0.186 119.679 119.914 -0.081 0.000 2.358 59 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 59 V C 1.534 177.469 176.094 -0.265 0.000 1.047 59 V CA 1.407 63.351 62.300 -0.593 0.000 1.035 59 V CB -0.365 31.084 31.823 -0.623 0.000 0.658 59 V HN 0.285 nan 8.190 nan 0.000 0.452 63 G N 0.824 109.630 108.800 0.011 0.000 2.421 63 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 63 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 63 G C 1.490 176.385 174.900 -0.007 0.000 1.171 63 G CA 1.114 46.223 45.100 0.015 0.000 0.775 63 G HN 0.243 nan 8.290 nan 0.000 0.543 64 F N 1.487 121.432 119.950 -0.010 0.000 2.075 64 F HA 0.009 4.535 4.527 -0.002 0.000 0.297 64 F C 2.446 178.176 175.800 -0.118 0.000 1.113 64 F CA 1.261 59.230 58.000 -0.053 0.000 1.218 64 F CB -0.584 38.483 39.000 0.111 0.000 0.984 64 F HN 0.053 nan 8.300 nan 0.000 0.472 65 L N -0.552 120.499 121.223 -0.287 0.000 2.131 65 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 65 L C 2.770 179.479 176.870 -0.269 0.000 1.092 65 L CA 1.497 56.123 54.840 -0.356 0.000 0.759 65 L CB -1.009 40.997 42.059 -0.089 0.000 0.903 65 L HN 0.289 nan 8.230 nan 0.000 0.435 66 S N -0.308 115.278 115.700 -0.190 0.000 2.383 66 S HA -0.128 4.341 4.470 -0.002 0.000 0.227 66 S C 2.018 176.475 174.600 -0.238 0.000 1.026 66 S CA 1.242 59.342 58.200 -0.165 0.000 0.981 66 S CB 0.006 63.144 63.200 -0.103 0.000 0.818 66 S HN 0.444 nan 8.310 nan 0.000 0.472 67 A N 0.464 123.042 122.820 -0.403 0.000 2.021 67 A HA 0.674 4.993 4.320 -0.002 0.000 0.216 67 A C 1.046 178.437 177.584 -0.323 0.000 1.163 67 A CA 0.724 52.477 52.037 -0.474 0.000 0.676 67 A CB -0.491 17.830 19.000 -1.131 0.000 0.818 67 A HN 0.671 nan 8.150 nan 0.000 0.453 68 A N -0.896 121.721 122.820 -0.339 0.000 2.294 68 A HA 0.681 5.000 4.320 -0.002 0.000 0.330 68 A C 0.419 177.944 177.584 -0.099 0.000 1.133 68 A CA 0.014 51.961 52.037 -0.150 0.000 0.836 68 A CB 0.729 19.633 19.000 -0.160 0.000 1.190 68 A HN 1.071 nan 8.150 nan 0.000 0.492 69 A N 0.775 123.634 122.820 0.066 0.000 3.168 69 A HA 0.520 4.839 4.320 -0.002 0.000 0.260 69 A C 1.078 178.558 177.584 -0.173 0.000 1.598 69 A CA 0.393 52.425 52.037 -0.008 0.000 1.285 69 A CB -1.064 17.972 19.000 0.060 0.000 1.149 69 A HN 1.584 nan 8.150 nan 0.000 0.630 70 A N 0.375 122.955 122.820 -0.401 0.000 2.178 70 A HA 0.130 4.449 4.320 -0.002 0.000 0.211 70 A C 1.377 178.663 177.584 -0.497 0.000 1.157 70 A CA 0.085 51.614 52.037 -0.847 0.000 0.780 70 A CB -0.104 18.504 19.000 -0.653 0.000 0.828 70 A HN 0.584 nan 8.150 nan 0.000 0.476 71 R N 1.000 121.330 120.500 -0.283 0.000 2.248 71 R HA 0.399 4.738 4.340 -0.002 0.000 0.328 71 R C -1.005 175.203 176.300 -0.152 0.000 1.067 71 R CA -0.235 55.755 56.100 -0.183 0.000 0.924 71 R CB 0.059 30.287 30.300 -0.119 0.000 1.013 71 R HN 0.365 nan 8.270 nan 0.000 0.454 72 L N 7.022 128.163 121.223 -0.136 0.000 2.371 72 L HA 0.358 4.697 4.340 -0.002 0.000 0.272 72 L C -1.774 175.076 176.870 -0.033 0.000 1.124 72 L CA -2.157 52.623 54.840 -0.100 0.000 0.816 72 L CB 0.878 42.854 42.059 -0.138 0.000 1.129 72 L HN 0.485 nan 8.230 nan 0.000 0.448 73 P HA 0.070 nan 4.420 nan 0.000 0.272 73 P C -0.923 176.401 177.300 0.040 0.000 1.230 73 P CA -0.392 62.710 63.100 0.003 0.000 0.788 73 P CB 0.673 32.372 31.700 -0.002 0.000 0.949 74 V N -0.434 119.503 119.914 0.037 0.000 2.311 74 V HA 0.485 4.604 4.120 -0.002 0.000 0.275 74 V C -2.118 174.001 176.094 0.041 0.000 1.022 74 V CA -2.097 60.235 62.300 0.054 0.000 0.830 74 V CB 0.388 32.232 31.823 0.036 0.000 1.012 74 V HN 0.442 nan 8.190 nan 0.000 0.452 75 P HA 0.453 nan 4.420 nan 0.000 0.274 75 P C -1.002 176.313 177.300 0.024 0.000 1.231 75 P CA 0.127 63.248 63.100 0.034 0.000 0.790 75 P CB 1.334 33.059 31.700 0.042 0.000 0.951 76 D N 0.504 120.912 120.400 0.014 0.000 2.621 76 D HA 0.097 4.736 4.640 -0.002 0.000 0.274 76 D C 0.655 176.958 176.300 0.004 0.000 1.215 76 D CA -0.258 53.748 54.000 0.009 0.000 0.810 76 D CB -0.117 40.688 40.800 0.007 0.000 1.248 76 D HN 0.262 nan 8.370 nan 0.000 0.517 77 T N -1.137 113.418 114.554 0.002 0.000 3.107 77 T HA 0.305 4.654 4.350 -0.002 0.000 0.249 77 T C 1.615 176.312 174.700 -0.005 0.000 1.096 77 T CA 0.382 62.478 62.100 -0.005 0.000 1.012 77 T CB 0.071 68.931 68.868 -0.014 0.000 0.977 77 T HN 0.486 nan 8.240 nan 0.000 0.527 78 G N 0.616 109.416 108.800 0.000 0.000 2.179 78 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.257 78 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.257 78 G C 0.055 174.955 174.900 0.001 0.000 1.010 78 G CA 0.357 45.459 45.100 0.002 0.000 0.736 78 G HN 1.243 nan 8.290 nan 0.000 0.513 79 S N -1.298 114.400 115.700 -0.002 0.000 2.668 79 S HA 0.757 5.226 4.470 -0.002 0.000 0.277 79 S C 1.115 175.711 174.600 -0.006 0.000 1.170 79 S CA 0.502 58.696 58.200 -0.011 0.000 0.994 79 S CB 1.342 64.520 63.200 -0.037 0.000 1.051 79 S HN 1.634 nan 8.310 nan 0.000 0.484 80 A N 4.357 127.196 122.820 0.033 0.000 1.933 80 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 80 A C 1.895 179.487 177.584 0.013 0.000 1.175 80 A CA 1.710 53.810 52.037 0.105 0.000 0.628 80 A CB -0.755 18.397 19.000 0.254 0.000 0.814 80 A HN 0.962 nan 8.150 nan 0.000 0.444 81 L N 0.212 121.279 121.223 -0.261 0.000 2.005 81 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 81 L C 1.889 178.579 176.870 -0.299 0.000 1.072 81 L CA 2.327 56.766 54.840 -0.669 0.000 0.744 81 L CB -0.649 41.010 42.059 -0.666 0.000 0.895 81 L HN 0.309 nan 8.230 nan 0.000 0.433 82 N N -0.128 118.468 118.700 -0.173 0.000 2.216 82 N HA -0.153 4.586 4.740 -0.002 0.000 0.183 82 N C 1.463 176.942 175.510 -0.051 0.000 1.017 82 N CA 1.304 54.290 53.050 -0.106 0.000 0.861 82 N CB -0.434 38.006 38.487 -0.080 0.000 0.986 82 N HN 0.400 nan 8.380 nan 0.000 0.428 83 D N 1.073 121.460 120.400 -0.022 0.000 2.103 83 D HA -0.113 4.526 4.640 -0.002 0.000 0.190 83 D C 1.968 178.309 176.300 0.069 0.000 0.997 83 D CA 0.689 54.703 54.000 0.024 0.000 0.833 83 D CB -0.238 40.580 40.800 0.031 0.000 0.961 83 D HN 0.148 nan 8.370 nan 0.000 0.447 84 I N 0.408 121.026 120.570 0.080 0.000 2.286 84 I HA -0.172 3.997 4.170 -0.002 0.000 0.248 84 I C 2.386 178.592 176.117 0.148 0.000 1.115 84 I CA 0.516 61.911 61.300 0.159 0.000 1.392 84 I CB -0.816 37.343 38.000 0.265 0.000 1.065 84 I HN 0.073 nan 8.210 nan 0.000 0.418 85 L N 1.173 122.420 121.223 0.040 0.000 2.012 85 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 85 L C 2.379 179.251 176.870 0.004 0.000 1.073 85 L CA 1.935 56.769 54.840 -0.010 0.000 0.748 85 L CB -0.565 41.422 42.059 -0.119 0.000 0.891 85 L HN 0.095 nan 8.230 nan 0.000 0.431 86 I N -1.517 119.061 120.570 0.013 0.000 2.252 86 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 86 I C 2.571 178.721 176.117 0.055 0.000 1.102 86 I CA 1.310 62.619 61.300 0.015 0.000 1.385 86 I CB -0.667 37.342 38.000 0.014 0.000 1.064 86 I HN 0.456 nan 8.210 nan 0.000 0.414 87 H N 1.646 120.733 119.070 0.029 0.000 2.290 87 H HA -0.210 4.346 4.556 -0.001 0.000 0.298 87 H C 2.191 177.556 175.328 0.062 0.000 1.087 87 H CA 2.223 58.306 56.048 0.057 0.000 1.291 87 H CB 0.169 29.988 29.762 0.095 0.000 1.369 87 H HN 0.332 nan 8.280 nan 0.000 0.492 88 A N 0.006 122.923 122.820 0.161 0.000 1.930 88 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 88 A C 2.668 180.241 177.584 -0.017 0.000 1.175 88 A CA 1.852 53.941 52.037 0.086 0.000 0.627 88 A CB -0.907 18.196 19.000 0.172 0.000 0.815 88 A HN 0.556 nan 8.150 nan 0.000 0.443 89 T N 0.672 115.224 114.554 -0.003 0.000 2.746 89 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 89 T C 2.367 177.048 174.700 -0.030 0.000 1.039 89 T CA 2.033 64.124 62.100 -0.015 0.000 1.142 89 T CB -0.491 68.364 68.868 -0.021 0.000 0.866 89 T HN 0.793 nan 8.240 nan 0.000 0.444 90 S N 1.861 117.530 115.700 -0.051 0.000 2.382 90 S HA -0.073 4.396 4.470 -0.002 0.000 0.228 90 S C 2.052 176.625 174.600 -0.045 0.000 1.027 90 S CA 0.862 59.032 58.200 -0.049 0.000 0.991 90 S CB -0.732 62.428 63.200 -0.067 0.000 0.823 90 S HN 0.280 nan 8.310 nan 0.000 0.469 91 L N 2.413 123.558 121.223 -0.131 0.000 1.994 91 L HA 0.135 4.474 4.340 -0.002 0.000 0.208 91 L C 2.775 179.643 176.870 -0.003 0.000 1.071 91 L CA 1.974 56.756 54.840 -0.095 0.000 0.745 91 L CB -1.480 40.432 42.059 -0.244 0.000 0.892 91 L HN 0.355 nan 8.230 nan 0.000 0.431 92 A N -0.427 122.355 122.820 -0.064 0.000 1.908 92 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 92 A C 2.074 179.651 177.584 -0.012 0.000 1.181 92 A CA 1.998 53.999 52.037 -0.060 0.000 0.627 92 A CB -0.891 18.085 19.000 -0.039 0.000 0.818 92 A HN 0.629 nan 8.150 nan 0.000 0.445 93 N N -1.034 117.675 118.700 0.015 0.000 2.166 93 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 93 N C 1.358 176.899 175.510 0.052 0.000 1.019 93 N CA 1.449 54.513 53.050 0.023 0.000 0.856 93 N CB -0.622 37.882 38.487 0.028 0.000 0.993 93 N HN 0.559 nan 8.380 nan 0.000 0.426 94 F N 1.580 121.512 119.950 -0.030 0.000 2.102 94 F HA -0.030 4.496 4.527 -0.001 0.000 0.298 94 F C 1.930 177.737 175.800 0.012 0.000 1.105 94 F CA 1.083 59.082 58.000 -0.002 0.000 1.239 94 F CB -0.376 38.636 39.000 0.018 0.000 0.991 94 F HN -0.060 nan 8.300 nan 0.000 0.474 95 L N 0.617 121.827 121.223 -0.023 0.000 2.131 95 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 95 L C 2.408 179.171 176.870 -0.179 0.000 1.092 95 L CA 1.647 56.418 54.840 -0.114 0.000 0.759 95 L CB -0.846 41.190 42.059 -0.039 0.000 0.903 95 L HN 0.380 nan 8.230 nan 0.000 0.435 96 I N -3.039 117.448 120.570 -0.138 0.000 3.059 96 I HA 0.046 4.215 4.170 -0.002 0.000 0.270 96 I C 1.596 177.634 176.117 -0.132 0.000 1.238 96 I CA -0.156 61.074 61.300 -0.117 0.000 1.478 96 I CB -0.295 37.658 38.000 -0.078 0.000 1.097 96 I HN 0.153 nan 8.210 nan 0.000 0.455 97 S N 1.665 117.254 115.700 -0.185 0.000 2.576 97 S HA 0.171 4.640 4.470 -0.002 0.000 0.272 97 S C 1.284 175.778 174.600 -0.177 0.000 1.352 97 S CA -0.578 57.517 58.200 -0.175 0.000 1.021 97 S CB 0.965 64.043 63.200 -0.203 0.000 0.887 97 S HN 0.305 nan 8.310 nan 0.000 0.542 98 R N 1.848 122.285 120.500 -0.104 0.000 2.103 98 R HA -0.102 4.237 4.340 -0.002 0.000 0.242 98 R C 2.084 178.346 176.300 -0.062 0.000 1.142 98 R CA 2.032 58.091 56.100 -0.068 0.000 0.960 98 R CB -1.496 28.788 30.300 -0.027 0.000 0.858 98 R HN 0.815 nan 8.270 nan 0.000 0.439 99 E N -0.360 119.803 120.200 -0.062 0.000 2.051 99 E HA -0.078 4.270 4.350 -0.002 0.000 0.192 99 E C 2.063 178.604 176.600 -0.099 0.000 0.991 99 E CA 1.466 57.883 56.400 0.028 0.000 0.799 99 E CB -0.681 29.053 29.700 0.056 0.000 0.748 99 E HN 0.512 nan 8.360 nan 0.000 0.449 100 G N 0.288 108.746 108.800 -0.570 0.000 2.479 100 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.220 100 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.220 100 G C 1.655 176.392 174.900 -0.271 0.000 1.115 100 G CA 1.568 46.235 45.100 -0.722 0.000 0.757 100 G HN 0.459 nan 8.290 nan 0.000 0.560 101 T N -0.741 113.700 114.554 -0.188 0.000 3.007 101 T HA 0.044 4.393 4.350 -0.002 0.000 0.270 101 T C 2.271 176.893 174.700 -0.130 0.000 1.107 101 T CA 0.714 62.738 62.100 -0.127 0.000 1.118 101 T CB -0.246 68.564 68.868 -0.098 0.000 0.889 101 T HN 0.274 nan 8.240 nan 0.000 0.506 102 I N 0.709 121.184 120.570 -0.158 0.000 2.454 102 I HA -0.102 4.067 4.170 -0.002 0.000 0.254 102 I C 2.220 178.121 176.117 -0.360 0.000 1.156 102 I CA 0.712 61.852 61.300 -0.268 0.000 1.433 102 I CB -0.391 37.372 38.000 -0.395 0.000 1.082 102 I HN 0.209 nan 8.210 nan 0.000 0.432 103 I N 0.751 121.134 120.570 -0.312 0.000 2.208 103 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 103 I C 2.276 178.296 176.117 -0.161 0.000 1.097 103 I CA 1.597 62.733 61.300 -0.274 0.000 1.363 103 I CB -1.482 36.447 38.000 -0.119 0.000 1.051 103 I HN 0.394 nan 8.210 nan 0.000 0.413 104 N N 0.823 119.470 118.700 -0.089 0.000 2.036 104 N HA -0.247 4.492 4.740 -0.002 0.000 0.195 104 N C 1.761 177.228 175.510 -0.070 0.000 1.037 104 N CA 1.732 54.753 53.050 -0.049 0.000 0.855 104 N CB -0.182 38.281 38.487 -0.040 0.000 1.033 104 N HN 0.485 nan 8.380 nan 0.000 0.423 105 E N 0.831 120.973 120.200 -0.096 0.000 2.077 105 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 105 E C 2.242 178.783 176.600 -0.099 0.000 0.989 105 E CA 0.716 57.069 56.400 -0.078 0.000 0.800 105 E CB -0.058 29.593 29.700 -0.082 0.000 0.746 105 E HN 0.293 nan 8.360 nan 0.000 0.452 106 L N 0.107 121.223 121.223 -0.178 0.000 2.056 106 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 106 L C 2.383 179.192 176.870 -0.101 0.000 1.078 106 L CA 0.692 55.414 54.840 -0.197 0.000 0.749 106 L CB -0.387 41.526 42.059 -0.244 0.000 0.901 106 L HN 0.080 nan 8.230 nan 0.000 0.433 107 V N 0.242 120.021 119.914 -0.225 0.000 2.407 107 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 107 V C 2.627 178.724 176.094 0.006 0.000 1.055 107 V CA 1.882 64.052 62.300 -0.218 0.000 1.049 107 V CB -1.246 30.422 31.823 -0.259 0.000 0.662 107 V HN 0.567 nan 8.190 nan 0.000 0.455 108 G N -0.216 108.593 108.800 0.015 0.000 2.459 108 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 108 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 108 G C 1.458 176.482 174.900 0.207 0.000 1.183 108 G CA 0.724 45.883 45.100 0.098 0.000 0.776 108 G HN 0.478 nan 8.290 nan 0.000 0.552 109 E N 0.717 120.999 120.200 0.136 0.000 2.153 109 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 109 E C 2.726 179.452 176.600 0.210 0.000 0.988 109 E CA 1.004 57.510 56.400 0.176 0.000 0.811 109 E CB -0.728 28.953 29.700 -0.031 0.000 0.746 109 E HN 0.396 nan 8.360 nan 0.000 0.466 110 G N 1.207 110.105 108.800 0.164 0.000 2.509 110 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 110 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 110 G C 1.405 176.349 174.900 0.073 0.000 1.124 110 G CA 0.188 45.389 45.100 0.168 0.000 0.776 110 G HN 0.128 nan 8.290 nan 0.000 0.547 111 Q N -0.265 119.533 119.800 -0.004 0.000 2.291 111 Q HA 0.018 4.357 4.340 -0.002 0.000 0.205 111 Q C 1.418 177.106 176.000 -0.521 0.000 0.970 111 Q CA 0.795 56.413 55.803 -0.308 0.000 0.876 111 Q CB -0.240 28.188 28.738 -0.517 0.000 0.935 111 Q HN 0.694 nan 8.270 nan 0.000 0.455 112 F N -0.671 119.299 119.950 0.033 0.000 2.706 112 F HA 0.220 4.746 4.527 -0.002 0.000 0.308 112 F C 0.353 176.176 175.800 0.039 0.000 1.095 112 F CA -0.490 57.531 58.000 0.035 0.000 1.244 112 F CB 0.917 39.942 39.000 0.042 0.000 1.063 112 F HN -0.174 nan 8.300 nan 0.000 0.582 113 D N -0.029 120.473 120.400 0.169 0.000 2.336 113 D HA 0.105 4.744 4.640 -0.002 0.000 0.248 113 D C 0.843 177.161 176.300 0.030 0.000 1.326 113 D CA 0.121 54.196 54.000 0.126 0.000 0.973 113 D CB 1.211 42.118 40.800 0.180 0.000 1.255 113 D HN 0.041 nan 8.370 nan 0.000 0.558 114 S N 3.027 118.734 115.700 0.011 0.000 2.447 114 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 114 S C 1.479 176.046 174.600 -0.055 0.000 1.006 114 S CA 0.593 58.769 58.200 -0.040 0.000 0.957 114 S CB -0.008 63.179 63.200 -0.023 0.000 0.773 114 S HN 0.433 nan 8.310 nan 0.000 0.507 115 K N 0.753 121.153 120.400 -0.000 0.000 2.057 115 K HA 0.032 4.351 4.320 -0.002 0.000 0.206 115 K C 2.107 178.698 176.600 -0.014 0.000 1.050 115 K CA 1.170 57.470 56.287 0.021 0.000 0.935 115 K CB -0.570 31.980 32.500 0.083 0.000 0.715 115 K HN 0.317 nan 8.250 nan 0.000 0.439 116 L N 1.645 122.850 121.223 -0.032 0.000 2.046 116 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 116 L C 2.330 178.903 176.870 -0.495 0.000 1.077 116 L CA 1.804 56.556 54.840 -0.146 0.000 0.747 116 L CB -0.793 41.116 42.059 -0.251 0.000 0.896 116 L HN 0.163 nan 8.230 nan 0.000 0.432 117 A N -0.593 121.843 122.820 -0.640 0.000 1.908 117 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 117 A C 2.234 179.385 177.584 -0.723 0.000 1.181 117 A CA 1.757 53.077 52.037 -1.195 0.000 0.627 117 A CB -0.801 17.913 19.000 -0.476 0.000 0.818 117 A HN 0.583 nan 8.150 nan 0.000 0.445 118 E N 0.319 120.329 120.200 -0.317 0.000 2.058 118 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 118 E C 1.863 178.419 176.600 -0.073 0.000 0.997 118 E CA 1.835 58.154 56.400 -0.135 0.000 0.801 118 E CB -0.254 29.413 29.700 -0.055 0.000 0.746 118 E HN 0.540 nan 8.360 nan 0.000 0.450 119 E N -0.334 119.821 120.200 -0.075 0.000 2.051 119 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 119 E C 2.251 178.948 176.600 0.162 0.000 0.991 119 E CA 1.624 58.060 56.400 0.061 0.000 0.799 119 E CB -0.623 29.138 29.700 0.101 0.000 0.748 119 E HN 0.649 nan 8.360 nan 0.000 0.449 120 Y N 0.079 120.500 120.300 0.201 0.000 2.373 120 Y HA 0.111 4.659 4.550 -0.002 0.000 0.293 120 Y C 2.167 178.342 175.900 0.457 0.000 1.129 120 Y CA 0.526 58.816 58.100 0.316 0.000 1.226 120 Y CB -0.839 37.816 38.460 0.325 0.000 1.000 120 Y HN -0.137 nan 8.280 nan 0.000 0.549 121 R N 0.846 121.635 120.500 0.482 0.000 2.073 121 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 121 R C 2.537 179.016 176.300 0.298 0.000 1.134 121 R CA 1.942 58.285 56.100 0.404 0.000 0.952 121 R CB -0.645 29.744 30.300 0.149 0.000 0.850 121 R HN 0.493 nan 8.270 nan 0.000 0.433 122 V N -0.628 119.408 119.914 0.203 0.000 2.535 122 V HA -0.052 4.067 4.120 -0.002 0.000 0.246 122 V C 1.815 178.009 176.094 0.166 0.000 1.045 122 V CA 1.220 63.611 62.300 0.151 0.000 1.058 122 V CB -0.218 31.668 31.823 0.104 0.000 0.689 122 V HN 0.161 nan 8.190 nan 0.000 0.461 123 R N -1.947 118.681 120.500 0.214 0.000 2.156 123 R HA 0.143 4.482 4.340 -0.002 0.000 0.207 123 R C 2.066 178.498 176.300 0.220 0.000 1.040 123 R CA 1.455 57.678 56.100 0.204 0.000 1.013 123 R CB -0.189 30.252 30.300 0.234 0.000 0.931 123 R HN 0.672 nan 8.270 nan 0.000 0.465 124 Y N -0.314 120.068 120.300 0.138 0.000 2.333 124 Y HA 0.118 4.667 4.550 -0.001 0.000 0.287 124 Y C 1.603 177.480 175.900 -0.038 0.000 1.149 124 Y CA 0.607 58.706 58.100 -0.002 0.000 1.193 124 Y CB -0.248 38.150 38.460 -0.104 0.000 1.175 124 Y HN -0.229 nan 8.280 nan 0.000 0.518 125 F N 1.205 121.193 119.950 0.063 0.000 2.113 125 F HA -0.180 4.345 4.527 -0.002 0.000 0.297 125 F C 2.773 178.564 175.800 -0.015 0.000 1.103 125 F CA 1.930 59.920 58.000 -0.017 0.000 1.248 125 F CB -0.865 38.195 39.000 0.100 0.000 0.999 125 F HN 0.145 nan 8.300 nan 0.000 0.475 126 Q N 1.124 121.041 119.800 0.194 0.000 2.045 126 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 126 Q C -0.713 175.308 176.000 0.035 0.000 0.991 126 Q CA 2.111 57.972 55.803 0.096 0.000 0.851 126 Q CB -1.685 27.105 28.738 0.087 0.000 0.911 126 Q HN 0.198 nan 8.270 nan 0.000 0.418 127 P HA -0.120 nan 4.420 nan 0.000 0.218 127 P C 1.012 178.304 177.300 -0.013 0.000 1.148 127 P CA 1.249 64.338 63.100 -0.017 0.000 0.822 127 P CB -0.146 31.530 31.700 -0.038 0.000 0.784 128 R N -0.358 120.124 120.500 -0.031 0.000 2.073 128 R HA 0.045 4.383 4.340 -0.002 0.000 0.229 128 R C 2.277 178.693 176.300 0.192 0.000 1.120 128 R CA 1.107 57.274 56.100 0.112 0.000 0.967 128 R CB -1.112 29.248 30.300 0.100 0.000 0.862 128 R HN 0.294 nan 8.270 nan 0.000 0.436 129 R N 0.627 121.164 120.500 0.062 0.000 2.081 129 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 129 R C 2.258 178.491 176.300 -0.112 0.000 1.131 129 R CA 0.993 56.999 56.100 -0.158 0.000 0.960 129 R CB -0.610 29.596 30.300 -0.157 0.000 0.856 129 R HN 0.030 nan 8.270 nan 0.000 0.436 130 L N 1.753 122.948 121.223 -0.047 0.000 2.043 130 L HA -0.268 4.071 4.340 -0.002 0.000 0.212 130 L C 2.052 178.892 176.870 -0.051 0.000 1.075 130 L CA 1.836 56.651 54.840 -0.043 0.000 0.752 130 L CB -0.479 41.570 42.059 -0.018 0.000 0.891 130 L HN 0.199 nan 8.230 nan 0.000 0.432 131 Q N -1.095 118.690 119.800 -0.026 0.000 2.084 131 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 131 Q C 2.252 178.143 176.000 -0.181 0.000 0.978 131 Q CA 1.589 57.371 55.803 -0.034 0.000 0.844 131 Q CB -0.370 28.429 28.738 0.101 0.000 0.898 131 Q HN 0.698 nan 8.270 nan 0.000 0.426 132 A N 1.705 124.340 122.820 -0.309 0.000 1.902 132 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 132 A C 2.030 179.494 177.584 -0.200 0.000 1.181 132 A CA 1.675 53.474 52.037 -0.397 0.000 0.623 132 A CB -0.466 18.309 19.000 -0.375 0.000 0.818 132 A HN 0.262 nan 8.150 nan 0.000 0.443 133 K N -0.297 120.012 120.400 -0.151 0.000 2.063 133 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 133 K C 2.150 178.707 176.600 -0.072 0.000 1.048 133 K CA 1.810 58.037 56.287 -0.100 0.000 0.928 133 K CB -0.253 32.198 32.500 -0.083 0.000 0.713 133 K HN 0.638 nan 8.250 nan 0.000 0.442 134 Q N 0.426 120.185 119.800 -0.068 0.000 2.084 134 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 134 Q C 2.249 178.228 176.000 -0.035 0.000 0.978 134 Q CA 1.622 57.399 55.803 -0.043 0.000 0.844 134 Q CB -0.106 28.612 28.738 -0.034 0.000 0.898 134 Q HN 0.369 nan 8.270 nan 0.000 0.426 135 L N 0.133 121.326 121.223 -0.050 0.000 2.056 135 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 135 L C 2.305 179.176 176.870 0.003 0.000 1.078 135 L CA 0.851 55.678 54.840 -0.021 0.000 0.749 135 L CB -0.456 41.584 42.059 -0.033 0.000 0.901 135 L HN 0.242 nan 8.230 nan 0.000 0.433 136 L N -0.312 120.902 121.223 -0.015 0.000 2.056 136 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 136 L C 2.489 179.355 176.870 -0.006 0.000 1.078 136 L CA 1.255 56.093 54.840 -0.003 0.000 0.749 136 L CB -0.458 41.577 42.059 -0.041 0.000 0.901 136 L HN 0.271 nan 8.230 nan 0.000 0.433 137 E N 0.081 120.270 120.200 -0.018 0.000 2.204 137 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 137 E C 2.108 178.706 176.600 -0.003 0.000 0.990 137 E CA 0.940 57.332 56.400 -0.014 0.000 0.821 137 E CB 0.079 29.767 29.700 -0.020 0.000 0.750 137 E HN 0.422 nan 8.360 nan 0.000 0.477 138 K N -0.078 120.324 120.400 0.003 0.000 2.025 138 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 138 K C 2.250 178.862 176.600 0.020 0.000 1.049 138 K CA 1.143 57.436 56.287 0.010 0.000 0.933 138 K CB -0.262 32.245 32.500 0.012 0.000 0.714 138 K HN 0.137 nan 8.250 nan 0.000 0.438 139 G N 1.390 110.211 108.800 0.034 0.000 2.442 139 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.219 139 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.219 139 G C 1.513 176.434 174.900 0.035 0.000 1.141 139 G CA 0.750 45.882 45.100 0.053 0.000 0.763 139 G HN 0.130 nan 8.290 nan 0.000 0.554 140 I N 1.192 121.771 120.570 0.016 0.000 2.142 140 I HA -0.179 3.990 4.170 -0.002 0.000 0.240 140 I C 2.808 178.928 176.117 0.006 0.000 1.078 140 I CA 1.906 63.208 61.300 0.004 0.000 1.343 140 I CB -0.104 37.891 38.000 -0.009 0.000 1.046 140 I HN 0.300 nan 8.210 nan 0.000 0.405 141 K N 0.875 121.278 120.400 0.005 0.000 2.439 141 K HA -0.133 4.186 4.320 -0.002 0.000 0.197 141 K C 2.092 178.697 176.600 0.008 0.000 1.041 141 K CA 1.018 57.308 56.287 0.004 0.000 0.970 141 K CB -0.216 32.285 32.500 0.002 0.000 0.773 141 K HN 0.132 nan 8.250 nan 0.000 0.479 142 R N 0.459 120.968 120.500 0.014 0.000 2.275 142 R HA 0.031 4.369 4.340 -0.002 0.000 0.199 142 R C 0.433 176.744 176.300 0.018 0.000 0.989 142 R CA 0.776 56.886 56.100 0.017 0.000 1.016 142 R CB -0.204 30.110 30.300 0.023 0.000 0.918 142 R HN 0.530 nan 8.270 nan 0.000 0.473 143 G N 1.573 110.384 108.800 0.017 0.000 2.176 143 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.252 143 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.252 143 G C 0.275 175.190 174.900 0.025 0.000 1.024 143 G CA 0.735 45.845 45.100 0.017 0.000 0.755 143 G HN 0.687 nan 8.290 nan 0.000 0.507 144 E N -1.144 119.079 120.200 0.038 0.000 2.489 144 E HA 0.391 4.740 4.350 -0.002 0.000 0.204 144 E C 1.110 177.754 176.600 0.072 0.000 1.006 144 E CA -0.444 55.991 56.400 0.058 0.000 0.936 144 E CB 0.342 30.085 29.700 0.072 0.000 1.002 144 E HN 0.527 nan 8.360 nan 0.000 0.488 145 L N 1.390 122.641 121.223 0.046 0.000 2.376 145 L HA 0.378 4.717 4.340 -0.002 0.000 0.267 145 L C 0.397 177.262 176.870 -0.009 0.000 1.035 145 L CA -1.320 53.529 54.840 0.015 0.000 0.800 145 L CB 1.082 43.133 42.059 -0.012 0.000 1.290 145 L HN -0.024 nan 8.230 nan 0.000 0.462 146 K N 1.564 121.941 120.400 -0.038 0.000 2.527 146 K HA -0.021 4.298 4.320 -0.002 0.000 0.278 146 K C -0.169 176.414 176.600 -0.028 0.000 0.981 146 K CA -0.157 56.108 56.287 -0.036 0.000 1.009 146 K CB 0.459 32.925 32.500 -0.058 0.000 0.895 146 K HN 0.606 nan 8.250 nan 0.000 0.493 147 E N 3.457 123.645 120.200 -0.020 0.000 2.493 147 E HA -0.169 4.180 4.350 -0.002 0.000 0.255 147 E C -0.794 175.793 176.600 -0.022 0.000 0.999 147 E CA 0.205 56.595 56.400 -0.017 0.000 0.934 147 E CB -0.378 29.315 29.700 -0.012 0.000 0.940 147 E HN 0.709 nan 8.360 nan 0.000 0.473 148 N N 1.153 119.840 118.700 -0.021 0.000 2.696 148 N HA -0.211 4.528 4.740 -0.002 0.000 0.256 148 N C -0.858 174.633 175.510 -0.032 0.000 1.031 148 N CA -0.039 52.996 53.050 -0.024 0.000 0.730 148 N CB -0.653 37.822 38.487 -0.020 0.000 0.894 148 N HN 0.535 nan 8.380 nan 0.000 0.544 149 L N 0.771 121.971 121.223 -0.038 0.000 2.455 149 L HA 0.120 4.458 4.340 -0.002 0.000 0.272 149 L C 0.360 177.200 176.870 -0.050 0.000 1.174 149 L CA 0.304 55.113 54.840 -0.052 0.000 0.869 149 L CB 0.609 42.630 42.059 -0.064 0.000 1.130 149 L HN 0.127 nan 8.230 nan 0.000 0.474 150 D N 5.078 125.446 120.400 -0.054 0.000 2.422 150 D HA 0.085 4.724 4.640 -0.002 0.000 0.227 150 D C 1.287 177.550 176.300 -0.061 0.000 1.190 150 D CA 0.068 54.038 54.000 -0.050 0.000 0.905 150 D CB 0.493 41.266 40.800 -0.044 0.000 1.034 150 D HN 0.606 nan 8.370 nan 0.000 0.507 151 I N 2.661 123.195 120.570 -0.060 0.000 2.127 151 I HA -0.272 3.897 4.170 -0.002 0.000 0.241 151 I C 2.160 178.231 176.117 -0.077 0.000 1.075 151 I CA 0.915 62.173 61.300 -0.070 0.000 1.334 151 I CB 0.050 38.012 38.000 -0.063 0.000 1.040 151 I HN 0.372 nan 8.210 nan 0.000 0.405 152 E N 0.424 120.584 120.200 -0.068 0.000 2.077 152 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 152 E C 2.129 178.692 176.600 -0.062 0.000 0.989 152 E CA 1.145 57.503 56.400 -0.070 0.000 0.800 152 E CB -0.497 29.170 29.700 -0.055 0.000 0.746 152 E HN 0.333 nan 8.360 nan 0.000 0.452 153 L N 1.240 122.432 121.223 -0.052 0.000 2.083 153 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 153 L C 2.142 178.985 176.870 -0.045 0.000 1.083 153 L CA 1.566 56.381 54.840 -0.042 0.000 0.752 153 L CB -0.506 41.529 42.059 -0.040 0.000 0.899 153 L HN -0.082 nan 8.230 nan 0.000 0.433 154 S N -0.409 115.251 115.700 -0.067 0.000 2.382 154 S HA -0.111 4.358 4.470 -0.002 0.000 0.228 154 S C 1.961 176.527 174.600 -0.057 0.000 1.027 154 S CA 1.669 59.818 58.200 -0.084 0.000 0.991 154 S CB -0.415 62.711 63.200 -0.124 0.000 0.823 154 S HN 0.477 nan 8.310 nan 0.000 0.469 155 I N 1.778 122.304 120.570 -0.074 0.000 2.315 155 I HA -0.164 4.004 4.170 -0.002 0.000 0.248 155 I C 1.875 177.989 176.117 -0.005 0.000 1.117 155 I CA 0.995 62.235 61.300 -0.100 0.000 1.404 155 I CB -0.431 37.425 38.000 -0.239 0.000 1.071 155 I HN 0.128 nan 8.210 nan 0.000 0.419 156 D N 1.049 121.452 120.400 0.004 0.000 2.149 156 D HA -0.157 4.482 4.640 -0.002 0.000 0.198 156 D C 2.299 178.665 176.300 0.111 0.000 0.990 156 D CA 1.235 55.277 54.000 0.071 0.000 0.839 156 D CB -0.285 40.532 40.800 0.027 0.000 0.948 156 D HN 0.311 nan 8.370 nan 0.000 0.460 157 L N -0.085 121.180 121.223 0.070 0.000 2.191 157 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 157 L C 2.136 179.087 176.870 0.134 0.000 1.103 157 L CA 0.635 55.520 54.840 0.074 0.000 0.769 157 L CB -0.140 41.933 42.059 0.022 0.000 0.908 157 L HN 0.047 nan 8.230 nan 0.000 0.438 158 I N -2.640 118.049 120.570 0.199 0.000 2.685 158 I HA -0.159 4.010 4.170 -0.002 0.000 0.251 158 I C 2.202 178.546 176.117 0.379 0.000 1.102 158 I CA 0.506 61.970 61.300 0.274 0.000 1.442 158 I CB -0.248 37.944 38.000 0.321 0.000 1.194 158 I HN -0.049 nan 8.210 nan 0.000 0.448 159 Y N 1.616 122.047 120.300 0.219 0.000 2.181 159 Y HA -0.127 4.423 4.550 -0.001 0.000 0.288 159 Y C 2.551 178.678 175.900 0.379 0.000 1.146 159 Y CA 1.110 59.416 58.100 0.344 0.000 1.164 159 Y CB -1.392 37.308 38.460 0.400 0.000 0.982 159 Y HN 0.118 nan 8.280 nan 0.000 0.515 160 G N 0.300 109.354 108.800 0.423 0.000 2.514 160 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 160 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 160 G C -0.463 174.624 174.900 0.311 0.000 1.198 160 G CA 1.107 46.396 45.100 0.314 0.000 0.780 160 G HN 0.283 nan 8.290 nan 0.000 0.565 161 P HA -0.040 nan 4.420 nan 0.000 0.218 161 P C 1.908 179.403 177.300 0.324 0.000 1.148 161 P CA 0.707 64.002 63.100 0.325 0.000 0.822 161 P CB -0.041 31.826 31.700 0.278 0.000 0.784 162 I N -2.237 118.458 120.570 0.208 0.000 2.142 162 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 162 I C 2.003 178.047 176.117 -0.121 0.000 1.078 162 I CA 1.628 62.922 61.300 -0.010 0.000 1.343 162 I CB -0.586 37.276 38.000 -0.231 0.000 1.046 162 I HN -0.131 nan 8.210 nan 0.000 0.405 163 F N -0.455 119.598 119.950 0.171 0.000 2.259 163 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 163 F C 2.416 178.310 175.800 0.156 0.000 1.088 163 F CA 1.149 59.245 58.000 0.159 0.000 1.358 163 F CB -0.910 38.203 39.000 0.190 0.000 1.040 163 F HN 0.050 nan 8.300 nan 0.000 0.505 164 Y N 1.316 121.735 120.300 0.199 0.000 2.128 164 Y HA -0.276 4.273 4.550 -0.002 0.000 0.284 164 Y C 2.711 178.643 175.900 0.053 0.000 1.154 164 Y CA 1.991 60.160 58.100 0.115 0.000 1.149 164 Y CB -0.620 37.906 38.460 0.109 0.000 0.976 164 Y HN -0.039 nan 8.280 nan 0.000 0.505 165 R N -0.210 120.250 120.500 -0.068 0.000 2.081 165 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 165 R C 2.255 178.446 176.300 -0.182 0.000 1.131 165 R CA 1.741 57.699 56.100 -0.238 0.000 0.960 165 R CB -0.673 29.484 30.300 -0.238 0.000 0.856 165 R HN 0.484 nan 8.270 nan 0.000 0.436 166 L N 0.491 121.657 121.223 -0.096 0.000 2.017 166 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 166 L C 1.906 178.759 176.870 -0.029 0.000 1.073 166 L CA 1.759 56.563 54.840 -0.061 0.000 0.745 166 L CB -0.177 41.873 42.059 -0.014 0.000 0.894 166 L HN 0.261 nan 8.230 nan 0.000 0.432 167 L N -2.670 118.564 121.223 0.019 0.000 2.249 167 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 167 L C 1.939 178.790 176.870 -0.031 0.000 1.090 167 L CA 0.214 55.068 54.840 0.024 0.000 0.802 167 L CB -0.134 41.981 42.059 0.093 0.000 0.947 167 L HN 0.046 nan 8.230 nan 0.000 0.453 168 V N -1.345 118.501 119.914 -0.114 0.000 2.743 168 V HA -0.086 4.033 4.120 -0.002 0.000 0.237 168 V C 2.474 178.430 176.094 -0.230 0.000 1.113 168 V CA 1.610 63.816 62.300 -0.156 0.000 1.141 168 V CB 0.191 31.919 31.823 -0.158 0.000 0.873 168 V HN 0.518 nan 8.190 nan 0.000 0.486 169 T N -1.770 112.551 114.554 -0.388 0.000 3.014 169 T HA 0.156 4.505 4.350 -0.002 0.000 0.263 169 T C 1.681 176.261 174.700 -0.199 0.000 1.078 169 T CA 1.322 63.229 62.100 -0.321 0.000 1.135 169 T CB 0.214 68.822 68.868 -0.433 0.000 0.895 169 T HN 1.139 nan 8.240 nan 0.000 0.480 170 G N 1.575 110.264 108.800 -0.185 0.000 2.166 170 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 170 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 170 G C -0.080 174.736 174.900 -0.140 0.000 0.986 170 G CA 0.321 45.340 45.100 -0.135 0.000 0.683 170 G HN 0.652 nan 8.290 nan 0.000 0.527 171 E N 0.066 120.155 120.200 -0.184 0.000 2.392 171 E HA 0.231 4.580 4.350 -0.002 0.000 0.256 171 E C 0.639 177.120 176.600 -0.199 0.000 1.145 171 E CA -0.532 55.755 56.400 -0.188 0.000 0.929 171 E CB 0.698 30.254 29.700 -0.240 0.000 0.998 171 E HN 0.383 nan 8.360 nan 0.000 0.442 172 K N 1.597 121.896 120.400 -0.168 0.000 2.436 172 K HA 0.001 4.320 4.320 -0.002 0.000 0.282 172 K C -0.471 176.023 176.600 -0.178 0.000 1.044 172 K CA -0.173 56.033 56.287 -0.135 0.000 1.028 172 K CB 0.122 32.573 32.500 -0.082 0.000 0.919 172 K HN 0.150 nan 8.250 nan 0.000 0.474 173 L N 6.729 127.871 121.223 -0.136 0.000 2.353 173 L HA 0.245 4.584 4.340 -0.002 0.000 0.269 173 L C -1.104 175.758 176.870 -0.014 0.000 1.085 173 L CA -0.119 54.661 54.840 -0.099 0.000 0.938 173 L CB 0.166 42.160 42.059 -0.109 0.000 1.312 173 L HN 0.713 nan 8.230 nan 0.000 0.429 174 D N 0.153 120.582 120.400 0.048 0.000 2.525 174 D HA 0.296 4.935 4.640 -0.002 0.000 0.249 174 D C 0.354 176.713 176.300 0.098 0.000 1.072 174 D CA -0.643 53.392 54.000 0.057 0.000 1.067 174 D CB 0.683 41.510 40.800 0.045 0.000 1.282 174 D HN 0.135 nan 8.370 nan 0.000 0.587 175 D N -0.580 119.861 120.400 0.067 0.000 2.123 175 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 175 D C 1.995 178.357 176.300 0.104 0.000 0.992 175 D CA 2.268 56.306 54.000 0.063 0.000 0.833 175 D CB -0.367 40.452 40.800 0.032 0.000 0.954 175 D HN 0.470 nan 8.370 nan 0.000 0.455 176 S N -0.300 115.471 115.700 0.118 0.000 2.368 176 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 176 S C 2.147 176.831 174.600 0.140 0.000 1.029 176 S CA 0.737 59.019 58.200 0.136 0.000 0.988 176 S CB -0.986 62.275 63.200 0.102 0.000 0.838 176 S HN 0.353 nan 8.310 nan 0.000 0.462 177 Y N 2.837 123.167 120.300 0.050 0.000 2.097 177 Y HA -0.153 4.396 4.550 -0.002 0.000 0.282 177 Y C 2.366 178.306 175.900 0.067 0.000 1.152 177 Y CA 1.662 59.789 58.100 0.045 0.000 1.136 177 Y CB -0.721 37.754 38.460 0.024 0.000 0.975 177 Y HN 0.123 nan 8.280 nan 0.000 0.498 178 V N 0.119 120.076 119.914 0.072 0.000 2.407 178 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 178 V C 2.318 178.421 176.094 0.015 0.000 1.055 178 V CA 2.330 64.633 62.300 0.005 0.000 1.049 178 V CB -1.020 30.849 31.823 0.076 0.000 0.662 178 V HN 0.606 nan 8.190 nan 0.000 0.455 179 H N 0.042 119.077 119.070 -0.058 0.000 2.290 179 H HA -0.215 4.340 4.556 -0.002 0.000 0.298 179 H C 2.231 177.508 175.328 -0.084 0.000 1.087 179 H CA 1.730 57.746 56.048 -0.054 0.000 1.291 179 H CB 0.208 29.950 29.762 -0.033 0.000 1.369 179 H HN 0.392 nan 8.280 nan 0.000 0.492 180 D N 0.439 120.806 120.400 -0.055 0.000 2.117 180 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 180 D C 2.293 178.504 176.300 -0.148 0.000 0.987 180 D CA 0.769 54.676 54.000 -0.156 0.000 0.829 180 D CB -0.410 40.292 40.800 -0.164 0.000 0.961 180 D HN 0.312 nan 8.370 nan 0.000 0.460 181 L N 0.514 121.581 121.223 -0.259 0.000 2.012 181 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 181 L C 2.146 179.011 176.870 -0.009 0.000 1.073 181 L CA 1.437 56.150 54.840 -0.211 0.000 0.748 181 L CB -0.449 41.403 42.059 -0.346 0.000 0.891 181 L HN -0.111 nan 8.230 nan 0.000 0.431 182 V N -0.087 119.858 119.914 0.052 0.000 2.307 182 V HA -0.291 3.828 4.120 -0.002 0.000 0.245 182 V C 2.531 178.757 176.094 0.220 0.000 1.045 182 V CA 2.163 64.567 62.300 0.173 0.000 1.024 182 V CB -0.496 31.417 31.823 0.149 0.000 0.651 182 V HN 0.446 nan 8.190 nan 0.000 0.449 183 I N 0.499 121.135 120.570 0.110 0.000 2.163 183 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 183 I C 2.222 178.412 176.117 0.123 0.000 1.085 183 I CA 2.106 63.455 61.300 0.081 0.000 1.347 183 I CB -0.564 37.427 38.000 -0.016 0.000 1.044 183 I HN 0.431 nan 8.210 nan 0.000 0.408 184 N N 0.516 119.257 118.700 0.067 0.000 2.244 184 N HA -0.095 4.644 4.740 -0.002 0.000 0.183 184 N C 1.900 177.457 175.510 0.079 0.000 1.016 184 N CA 0.914 53.995 53.050 0.053 0.000 0.866 184 N CB -0.088 38.404 38.487 0.009 0.000 0.980 184 N HN 0.318 nan 8.380 nan 0.000 0.430 185 A N 0.372 123.259 122.820 0.112 0.000 1.969 185 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 185 A C 1.676 179.291 177.584 0.052 0.000 1.169 185 A CA 0.960 53.044 52.037 0.080 0.000 0.635 185 A CB -0.536 18.518 19.000 0.091 0.000 0.810 185 A HN 0.184 nan 8.150 nan 0.000 0.445 186 F N 0.241 120.199 119.950 0.013 0.000 2.128 186 F HA -0.047 4.478 4.527 -0.003 0.000 0.295 186 F C 2.493 178.297 175.800 0.006 0.000 1.100 186 F CA 1.566 59.573 58.000 0.012 0.000 1.260 186 F CB 0.009 39.019 39.000 0.018 0.000 1.009 186 F HN 0.165 nan 8.300 nan 0.000 0.476 187 E N 0.124 120.433 120.200 0.181 0.000 2.112 187 E HA 0.134 4.483 4.350 -0.002 0.000 0.190 187 E C 1.435 178.065 176.600 0.050 0.000 0.979 187 E CA 0.938 57.396 56.400 0.097 0.000 0.814 187 E CB -0.788 28.954 29.700 0.069 0.000 0.762 187 E HN 0.293 nan 8.360 nan 0.000 0.460 188 G N 1.475 110.298 108.800 0.039 0.000 2.787 188 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.685 188 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.685 188 G C 0.646 175.556 174.900 0.017 0.000 1.437 188 G CA -0.062 45.048 45.100 0.017 0.000 0.872 188 G HN 0.248 nan 8.290 nan 0.000 0.566 189 I N -2.042 118.534 120.570 0.011 0.000 3.603 189 I HA 0.299 4.468 4.170 -0.002 0.000 0.297 189 I C 1.174 177.296 176.117 0.008 0.000 1.269 189 I CA 0.226 61.532 61.300 0.010 0.000 1.361 189 I CB -0.141 37.865 38.000 0.010 0.000 1.063 189 I HN 0.434 nan 8.210 nan 0.000 0.448 190 R N 2.295 122.798 120.500 0.006 0.000 2.543 190 R HA 0.207 4.546 4.340 -0.002 0.000 0.277 190 R C -0.431 175.874 176.300 0.007 0.000 1.074 190 R CA -0.550 55.553 56.100 0.005 0.000 1.076 190 R CB 1.031 31.332 30.300 0.003 0.000 0.993 190 R HN 0.245 nan 8.270 nan 0.000 0.459 191 L N 3.976 125.203 121.223 0.006 0.000 2.525 191 L HA 0.025 4.364 4.340 -0.002 0.000 0.278 191 L C 0.405 177.279 176.870 0.007 0.000 1.218 191 L CA 1.055 55.898 54.840 0.006 0.000 0.878 191 L CB 0.335 42.397 42.059 0.005 0.000 1.127 191 L HN 0.569 nan 8.230 nan 0.000 0.492 192 R N 0.000 120.505 120.500 0.009 0.000 2.786 192 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 192 R CA 0.000 56.106 56.100 0.010 0.000 0.921 192 R CB 0.000 30.308 30.300 0.014 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535