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 1tk9_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLINLVEKEW QEHQKIVQAS EILKGQIAKV GELLCECLKK GGKILICGNG DATA SEQUENCE GSAADAQHFA AELSGRYKKE RKALAGIALT TDTSALSAIG NDYGFEFVFS DATA SEQUENCE RQVEALGNEK DVLIGISTSG KSPNVLEALK KAKELNXLCL GLSGKGGGXX DATA SEQUENCE NKLCDHNLVV PSDDTARIQE XHILIIHTLC QIIDESF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 L N 1.009 122.229 121.223 -0.004 0.000 2.083 3 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 3 L C 2.289 179.154 176.870 -0.009 0.000 1.083 3 L CA 1.414 56.253 54.840 -0.002 0.000 0.752 3 L CB -0.670 41.386 42.059 -0.004 0.000 0.899 3 L HN 0.686 nan 8.230 nan 0.000 0.433 4 I N -0.098 120.459 120.570 -0.021 0.000 2.226 4 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 4 I C 2.177 178.276 176.117 -0.029 0.000 1.100 4 I CA 1.036 62.313 61.300 -0.039 0.000 1.374 4 I CB -0.389 37.583 38.000 -0.046 0.000 1.057 4 I HN 0.365 nan 8.210 nan 0.000 0.413 5 N N 0.966 119.659 118.700 -0.013 0.000 2.223 5 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 5 N C 1.943 177.464 175.510 0.018 0.000 1.016 5 N CA 1.107 54.157 53.050 0.000 0.000 0.863 5 N CB -0.340 38.149 38.487 0.004 0.000 0.983 5 N HN 0.370 nan 8.380 nan 0.000 0.429 6 L N 0.879 122.114 121.223 0.020 0.000 2.046 6 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 6 L C 1.944 178.853 176.870 0.065 0.000 1.077 6 L CA 1.001 55.864 54.840 0.038 0.000 0.747 6 L CB -0.150 41.928 42.059 0.031 0.000 0.896 6 L HN -0.118 nan 8.230 nan 0.000 0.432 7 V N 0.299 120.240 119.914 0.046 0.000 2.343 7 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 7 V C 2.399 178.566 176.094 0.123 0.000 1.051 7 V CA 2.181 64.526 62.300 0.076 0.000 1.036 7 V CB -0.660 31.130 31.823 -0.056 0.000 0.654 7 V HN 0.520 nan 8.190 nan 0.000 0.451 8 E N 0.105 120.330 120.200 0.040 0.000 2.085 8 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 8 E C 2.261 178.951 176.600 0.151 0.000 0.994 8 E CA 1.448 57.887 56.400 0.066 0.000 0.801 8 E CB -0.196 29.513 29.700 0.014 0.000 0.743 8 E HN 0.552 nan 8.360 nan 0.000 0.453 9 K N 0.940 121.410 120.400 0.116 0.000 2.026 9 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 9 K C 2.034 178.720 176.600 0.143 0.000 1.048 9 K CA 1.222 57.574 56.287 0.108 0.000 0.929 9 K CB 0.155 32.699 32.500 0.072 0.000 0.713 9 K HN -0.045 nan 8.250 nan 0.000 0.439 10 E N 0.125 120.431 120.200 0.176 0.000 2.118 10 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 10 E C 1.836 178.552 176.600 0.193 0.000 0.992 10 E CA 0.941 57.443 56.400 0.169 0.000 0.804 10 E CB -0.291 29.522 29.700 0.189 0.000 0.741 10 E HN 0.524 nan 8.360 nan 0.000 0.458 11 W N 1.495 122.811 121.300 0.027 0.000 2.355 11 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 11 W C 2.201 178.767 176.519 0.077 0.000 1.206 11 W CA 1.164 58.530 57.345 0.035 0.000 1.284 11 W CB -0.098 29.365 29.460 0.005 0.000 1.145 11 W HN 0.244 nan 8.180 nan 0.000 0.502 12 Q N -0.027 119.924 119.800 0.251 0.000 2.084 12 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 12 Q C 1.934 177.990 176.000 0.093 0.000 0.978 12 Q CA 1.634 57.527 55.803 0.150 0.000 0.844 12 Q CB -0.368 28.439 28.738 0.115 0.000 0.898 12 Q HN 0.372 nan 8.270 nan 0.000 0.426 13 E N -0.388 119.862 120.200 0.083 0.000 2.106 13 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 13 E C 1.817 178.425 176.600 0.014 0.000 0.984 13 E CA 1.028 57.452 56.400 0.039 0.000 0.806 13 E CB -0.114 29.608 29.700 0.037 0.000 0.750 13 E HN 0.412 nan 8.360 nan 0.000 0.458 14 H N 1.201 120.222 119.070 -0.082 0.000 2.321 14 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 14 H C 2.087 177.348 175.328 -0.111 0.000 1.087 14 H CA 2.049 58.008 56.048 -0.148 0.000 1.319 14 H CB 0.154 29.733 29.762 -0.305 0.000 1.379 14 H HN 0.078 nan 8.280 nan 0.000 0.501 15 Q N 0.255 120.073 119.800 0.030 0.000 2.096 15 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 15 Q C 2.276 178.249 176.000 -0.045 0.000 0.982 15 Q CA 1.795 57.603 55.803 0.008 0.000 0.850 15 Q CB -0.018 28.764 28.738 0.073 0.000 0.901 15 Q HN 0.503 nan 8.270 nan 0.000 0.422 16 K N 0.150 120.531 120.400 -0.032 0.000 2.063 16 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 16 K C 1.966 178.522 176.600 -0.073 0.000 1.048 16 K CA 1.073 57.339 56.287 -0.036 0.000 0.928 16 K CB -0.050 32.439 32.500 -0.019 0.000 0.713 16 K HN 0.181 nan 8.250 nan 0.000 0.442 17 I N 0.827 121.324 120.570 -0.122 0.000 2.439 17 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 17 I C 2.292 178.306 176.117 -0.172 0.000 1.139 17 I CA 1.016 62.227 61.300 -0.147 0.000 1.438 17 I CB -1.016 36.873 38.000 -0.185 0.000 1.085 17 I HN -0.086 nan 8.210 nan 0.000 0.427 18 V N 0.841 120.618 119.914 -0.228 0.000 2.261 18 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 18 V C 2.661 178.699 176.094 -0.093 0.000 1.047 18 V CA 2.086 64.274 62.300 -0.186 0.000 1.015 18 V CB -0.789 30.927 31.823 -0.177 0.000 0.642 18 V HN 0.452 nan 8.190 nan 0.000 0.446 19 Q N -0.125 119.635 119.800 -0.067 0.000 2.124 19 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 19 Q C 2.163 178.142 176.000 -0.035 0.000 0.977 19 Q CA 1.860 57.641 55.803 -0.036 0.000 0.850 19 Q CB -0.288 28.437 28.738 -0.021 0.000 0.901 19 Q HN 0.635 nan 8.270 nan 0.000 0.429 20 A N -0.178 122.615 122.820 -0.045 0.000 2.015 20 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 20 A C 2.074 179.637 177.584 -0.035 0.000 1.163 20 A CA 1.479 53.495 52.037 -0.036 0.000 0.646 20 A CB -0.273 18.703 19.000 -0.040 0.000 0.806 20 A HN 0.375 nan 8.150 nan 0.000 0.448 21 S N -0.074 115.597 115.700 -0.048 0.000 2.607 21 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 21 S C 1.338 175.922 174.600 -0.027 0.000 0.969 21 S CA 0.629 58.805 58.200 -0.040 0.000 0.927 21 S CB -0.169 62.996 63.200 -0.057 0.000 0.772 21 S HN 0.708 nan 8.310 nan 0.000 0.533 22 E N 1.609 121.795 120.200 -0.024 0.000 2.204 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 22 E C 1.865 178.459 176.600 -0.009 0.000 0.990 22 E CA 1.180 57.571 56.400 -0.015 0.000 0.821 22 E CB -0.514 29.179 29.700 -0.012 0.000 0.750 22 E HN 0.774 nan 8.360 nan 0.000 0.477 23 I N -1.382 119.183 120.570 -0.009 0.000 2.850 23 I HA -0.182 3.988 4.170 -0.000 0.000 0.266 23 I C 1.754 177.870 176.117 -0.001 0.000 1.257 23 I CA 1.159 62.456 61.300 -0.004 0.000 1.465 23 I CB -0.216 37.782 38.000 -0.003 0.000 1.091 23 I HN 0.000 nan 8.210 nan 0.000 0.467 24 L N 1.541 122.763 121.223 -0.003 0.000 2.558 24 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 24 L C 2.577 179.446 176.870 -0.002 0.000 1.128 24 L CA 0.348 55.189 54.840 0.001 0.000 0.868 24 L CB -0.555 41.505 42.059 0.001 0.000 1.006 24 L HN 0.346 nan 8.230 nan 0.000 0.454 25 K N 0.772 121.169 120.400 -0.005 0.000 2.089 25 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 25 K C 2.000 178.596 176.600 -0.007 0.000 1.048 25 K CA 1.799 58.082 56.287 -0.007 0.000 0.926 25 K CB -0.920 31.577 32.500 -0.005 0.000 0.714 25 K HN 0.206 nan 8.250 nan 0.000 0.448 26 G N 0.999 109.798 108.800 -0.002 0.000 2.421 26 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 26 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 26 G C 1.508 176.406 174.900 -0.003 0.000 1.171 26 G CA 0.786 45.885 45.100 -0.001 0.000 0.775 26 G HN 0.431 nan 8.290 nan 0.000 0.543 27 Q N -0.377 119.426 119.800 0.005 0.000 2.124 27 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 27 Q C 2.675 178.660 176.000 -0.024 0.000 0.977 27 Q CA 0.866 56.673 55.803 0.008 0.000 0.850 27 Q CB -0.169 28.588 28.738 0.032 0.000 0.901 27 Q HN 0.564 nan 8.270 nan 0.000 0.429 28 I N 0.336 120.893 120.570 -0.021 0.000 2.179 28 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 28 I C 2.436 178.528 176.117 -0.042 0.000 1.088 28 I CA 0.996 62.277 61.300 -0.033 0.000 1.357 28 I CB -0.456 37.526 38.000 -0.030 0.000 1.051 28 I HN 0.151 nan 8.210 nan 0.000 0.409 29 A N 0.862 123.661 122.820 -0.034 0.000 1.908 29 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 29 A C 2.279 179.832 177.584 -0.052 0.000 1.181 29 A CA 2.292 54.308 52.037 -0.034 0.000 0.627 29 A CB -0.528 18.458 19.000 -0.024 0.000 0.818 29 A HN 0.284 nan 8.150 nan 0.000 0.445 30 K N -0.102 120.256 120.400 -0.069 0.000 2.057 30 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 30 K C 1.663 178.157 176.600 -0.177 0.000 1.049 30 K CA 1.943 58.159 56.287 -0.118 0.000 0.931 30 K CB -0.778 31.642 32.500 -0.135 0.000 0.714 30 K HN 0.199 nan 8.250 nan 0.000 0.440 31 V N 0.394 120.206 119.914 -0.170 0.000 2.407 31 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 31 V C 2.306 178.353 176.094 -0.079 0.000 1.055 31 V CA 2.016 64.223 62.300 -0.155 0.000 1.049 31 V CB -1.110 30.658 31.823 -0.091 0.000 0.662 31 V HN 0.576 nan 8.190 nan 0.000 0.455 32 G N -0.379 108.390 108.800 -0.052 0.000 2.446 32 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 32 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 32 G C 1.455 176.342 174.900 -0.021 0.000 1.168 32 G CA 0.977 46.064 45.100 -0.021 0.000 0.771 32 G HN 0.565 nan 8.290 nan 0.000 0.551 33 E N 0.065 120.239 120.200 -0.043 0.000 2.058 33 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 33 E C 2.618 179.194 176.600 -0.040 0.000 0.997 33 E CA 0.779 57.155 56.400 -0.041 0.000 0.801 33 E CB -0.238 29.432 29.700 -0.051 0.000 0.746 33 E HN 0.412 nan 8.360 nan 0.000 0.450 34 L N 0.700 121.884 121.223 -0.064 0.000 2.042 34 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 34 L C 2.500 179.354 176.870 -0.027 0.000 1.076 34 L CA 0.938 55.744 54.840 -0.056 0.000 0.749 34 L CB -0.454 41.548 42.059 -0.095 0.000 0.893 34 L HN 0.178 nan 8.230 nan 0.000 0.432 35 L N -1.206 120.006 121.223 -0.018 0.000 2.046 35 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 35 L C 2.752 179.646 176.870 0.040 0.000 1.077 35 L CA 1.128 55.968 54.840 0.001 0.000 0.747 35 L CB -0.723 41.345 42.059 0.016 0.000 0.896 35 L HN 0.412 nan 8.230 nan 0.000 0.432 36 C N -0.012 119.320 119.300 0.054 0.000 2.429 36 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 36 C C 2.673 177.690 174.990 0.046 0.000 1.262 36 C CA 0.649 59.720 59.018 0.089 0.000 1.733 36 C CB -0.719 27.038 27.740 0.028 0.000 2.010 36 C HN 0.509 nan 8.230 nan 0.000 0.483 37 E N -0.551 119.653 120.200 0.007 0.000 2.077 37 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 37 E C 2.217 178.823 176.600 0.012 0.000 0.989 37 E CA 1.585 57.982 56.400 -0.004 0.000 0.800 37 E CB -0.310 29.381 29.700 -0.014 0.000 0.746 37 E HN 0.776 nan 8.360 nan 0.000 0.452 38 C N 0.933 120.240 119.300 0.013 0.000 2.413 38 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 38 C C 2.586 177.594 174.990 0.029 0.000 1.228 38 C CA 0.785 59.807 59.018 0.008 0.000 1.731 38 C CB -1.053 26.681 27.740 -0.011 0.000 2.042 38 C HN 0.358 nan 8.230 nan 0.000 0.468 39 L N 0.762 122.024 121.223 0.064 0.000 2.046 39 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 39 L C 2.898 179.859 176.870 0.152 0.000 1.077 39 L CA 1.590 56.496 54.840 0.110 0.000 0.747 39 L CB -0.771 41.398 42.059 0.183 0.000 0.896 39 L HN 0.342 nan 8.230 nan 0.000 0.432 40 K N 1.132 121.616 120.400 0.140 0.000 2.152 40 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 40 K C 1.773 178.398 176.600 0.042 0.000 1.048 40 K CA 1.401 57.732 56.287 0.074 0.000 0.933 40 K CB -0.153 32.337 32.500 -0.016 0.000 0.721 40 K HN 0.494 nan 8.250 nan 0.000 0.447 41 K N -0.710 119.708 120.400 0.030 0.000 2.417 41 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 41 K C 0.705 177.315 176.600 0.017 0.000 1.023 41 K CA 0.674 56.970 56.287 0.016 0.000 1.122 41 K CB 0.343 32.847 32.500 0.006 0.000 0.850 41 K HN 0.092 nan 8.250 nan 0.000 0.521 42 G N 0.380 109.197 108.800 0.028 0.000 2.132 42 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 42 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 42 G C 0.295 175.198 174.900 0.004 0.000 0.989 42 G CA -0.310 44.800 45.100 0.017 0.000 0.676 42 G HN 0.664 nan 8.290 nan 0.000 0.522 43 G N -0.287 108.514 108.800 0.003 0.000 2.528 43 G HA2 0.697 4.657 3.960 -0.000 0.000 0.289 43 G HA3 0.697 4.657 3.960 -0.000 0.000 0.289 43 G C 0.074 174.958 174.900 -0.027 0.000 1.192 43 G CA -0.030 45.062 45.100 -0.013 0.000 0.921 43 G HN 0.892 nan 8.290 nan 0.000 0.512 44 K N -0.905 119.468 120.400 -0.044 0.000 2.340 44 K HA 0.685 5.005 4.320 -0.000 0.000 0.244 44 K C -1.116 175.429 176.600 -0.093 0.000 0.973 44 K CA -0.966 55.280 56.287 -0.068 0.000 0.828 44 K CB 2.476 34.937 32.500 -0.065 0.000 1.226 44 K HN 0.296 nan 8.250 nan 0.000 0.437 45 I N 3.011 123.500 120.570 -0.136 0.000 2.354 45 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 45 I C -0.593 175.400 176.117 -0.206 0.000 1.007 45 I CA -0.889 60.299 61.300 -0.187 0.000 1.167 45 I CB 1.020 38.854 38.000 -0.277 0.000 1.320 45 I HN 0.355 nan 8.210 nan 0.000 0.458 46 L N 7.417 128.535 121.223 -0.175 0.000 2.307 46 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 46 L C -0.410 176.333 176.870 -0.212 0.000 1.051 46 L CA -0.622 54.115 54.840 -0.172 0.000 0.804 46 L CB 1.476 43.459 42.059 -0.126 0.000 1.197 46 L HN 0.481 nan 8.230 nan 0.000 0.431 47 I N 2.373 122.802 120.570 -0.234 0.000 2.582 47 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 47 I C -0.497 175.427 176.117 -0.322 0.000 1.066 47 I CA -0.617 60.535 61.300 -0.246 0.000 1.053 47 I CB 2.185 40.048 38.000 -0.229 0.000 1.241 47 I HN 0.699 nan 8.210 nan 0.000 0.421 48 C N 2.503 121.561 119.300 -0.403 0.000 3.173 48 C HA 1.070 5.530 4.460 -0.000 0.000 0.310 48 C C -0.126 174.587 174.990 -0.463 0.000 1.306 48 C CA -0.415 58.141 59.018 -0.770 0.000 1.426 48 C CB 1.122 27.922 27.740 -1.568 0.000 1.800 48 C HN 1.236 nan 8.230 nan 0.000 0.470 49 G N 1.528 110.125 108.800 -0.338 0.000 2.328 49 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 49 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 49 G C -2.353 172.721 174.900 0.290 0.000 1.413 49 G CA -0.660 44.491 45.100 0.085 0.000 0.817 49 G HN 0.951 nan 8.290 nan 0.000 0.546 50 N N -0.220 118.638 118.700 0.263 0.000 2.384 50 N HA 0.644 5.384 4.740 -0.000 0.000 0.301 50 N C 1.028 176.641 175.510 0.172 0.000 1.133 50 N CA 0.541 53.744 53.050 0.256 0.000 0.853 50 N CB 1.872 40.514 38.487 0.258 0.000 1.241 50 N HN 1.630 nan 8.380 nan 0.000 0.502 51 G N 1.328 110.219 108.800 0.152 0.000 2.660 51 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.321 51 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.321 51 G C 1.064 176.022 174.900 0.097 0.000 1.246 51 G CA 0.728 45.891 45.100 0.104 0.000 1.000 51 G HN 0.715 nan 8.290 nan 0.000 0.550 52 G N -0.721 108.126 108.800 0.079 0.000 2.462 52 G HA2 0.052 4.012 3.960 -0.000 0.000 0.220 52 G HA3 0.052 4.012 3.960 -0.000 0.000 0.220 52 G C 2.073 177.031 174.900 0.096 0.000 1.121 52 G CA 2.062 47.206 45.100 0.073 0.000 0.758 52 G HN 1.079 nan 8.290 nan 0.000 0.559 53 S N 0.626 116.395 115.700 0.114 0.000 2.428 53 S HA 0.148 4.618 4.470 -0.000 0.000 0.230 53 S C 2.675 177.338 174.600 0.106 0.000 1.014 53 S CA 0.825 59.101 58.200 0.126 0.000 0.957 53 S CB -0.083 63.199 63.200 0.138 0.000 0.784 53 S HN 0.572 nan 8.310 nan 0.000 0.499 54 A N 1.603 124.496 122.820 0.122 0.000 1.897 54 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 54 A C 2.329 179.974 177.584 0.103 0.000 1.181 54 A CA 1.415 53.525 52.037 0.121 0.000 0.620 54 A CB -0.951 18.148 19.000 0.165 0.000 0.821 54 A HN 0.487 nan 8.150 nan 0.000 0.443 55 A N 0.179 123.060 122.820 0.103 0.000 1.902 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 55 A C 1.729 179.396 177.584 0.139 0.000 1.181 55 A CA 1.831 53.929 52.037 0.102 0.000 0.623 55 A CB -0.523 18.524 19.000 0.078 0.000 0.818 55 A HN 0.450 nan 8.150 nan 0.000 0.443 56 D N 0.130 120.611 120.400 0.135 0.000 2.144 56 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 56 D C 2.221 178.619 176.300 0.164 0.000 0.978 56 D CA 1.363 55.460 54.000 0.162 0.000 0.833 56 D CB -0.407 40.465 40.800 0.120 0.000 0.961 56 D HN 0.426 nan 8.370 nan 0.000 0.470 57 A N 1.492 124.379 122.820 0.111 0.000 1.858 57 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 57 A C 2.190 179.829 177.584 0.090 0.000 1.190 57 A CA 2.137 54.217 52.037 0.071 0.000 0.617 57 A CB -0.833 18.148 19.000 -0.031 0.000 0.827 57 A HN 0.399 nan 8.150 nan 0.000 0.443 58 Q N -1.451 118.408 119.800 0.099 0.000 2.167 58 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 58 Q C 1.924 178.031 176.000 0.179 0.000 0.970 58 Q CA 1.787 57.653 55.803 0.104 0.000 0.855 58 Q CB -0.622 28.172 28.738 0.093 0.000 0.911 58 Q HN 0.774 nan 8.270 nan 0.000 0.438 59 H N 0.439 119.574 119.070 0.108 0.000 2.353 59 H HA -0.136 4.419 4.556 -0.000 0.000 0.300 59 H C 1.542 176.995 175.328 0.209 0.000 1.090 59 H CA 1.598 57.726 56.048 0.133 0.000 1.327 59 H CB -0.468 29.361 29.762 0.111 0.000 1.383 59 H HN 0.334 nan 8.280 nan 0.000 0.508 60 F N 1.152 121.010 119.950 -0.153 0.000 2.102 60 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 60 F C 2.580 178.308 175.800 -0.119 0.000 1.105 60 F CA 1.472 59.343 58.000 -0.215 0.000 1.239 60 F CB -1.285 37.619 39.000 -0.159 0.000 0.991 60 F HN 0.298 nan 8.300 nan 0.000 0.474 61 A N 0.190 123.057 122.820 0.079 0.000 1.902 61 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 61 A C 2.471 180.070 177.584 0.025 0.000 1.181 61 A CA 2.014 54.026 52.037 -0.041 0.000 0.623 61 A CB -1.481 17.483 19.000 -0.060 0.000 0.818 61 A HN 0.429 nan 8.150 nan 0.000 0.443 62 A N -0.472 122.399 122.820 0.085 0.000 1.933 62 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 62 A C 1.896 179.545 177.584 0.109 0.000 1.175 62 A CA 1.702 53.797 52.037 0.097 0.000 0.628 62 A CB -0.393 18.692 19.000 0.143 0.000 0.814 62 A HN 0.455 nan 8.150 nan 0.000 0.444 63 E N 0.054 120.339 120.200 0.141 0.000 2.110 63 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 63 E C 2.016 178.682 176.600 0.110 0.000 0.988 63 E CA 0.892 57.389 56.400 0.162 0.000 0.804 63 E CB -0.382 29.425 29.700 0.177 0.000 0.745 63 E HN 0.702 nan 8.360 nan 0.000 0.458 64 L N 0.916 122.178 121.223 0.065 0.000 2.023 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 64 L C 2.655 179.496 176.870 -0.048 0.000 1.073 64 L CA 1.436 56.265 54.840 -0.019 0.000 0.745 64 L CB -0.539 41.467 42.059 -0.090 0.000 0.900 64 L HN 0.122 nan 8.230 nan 0.000 0.435 65 S N -0.402 115.279 115.700 -0.033 0.000 2.368 65 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 65 S C 1.531 176.121 174.600 -0.018 0.000 1.029 65 S CA 0.706 58.885 58.200 -0.035 0.000 0.988 65 S CB -0.851 62.336 63.200 -0.022 0.000 0.838 65 S HN 0.388 nan 8.310 nan 0.000 0.462 66 G N 2.421 111.227 108.800 0.011 0.000 3.372 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.178 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.178 66 G C -0.026 174.888 174.900 0.023 0.000 1.817 66 G CA -0.316 44.796 45.100 0.020 0.000 0.996 66 G HN 0.650 nan 8.290 nan 0.000 0.559 67 R N -1.482 119.046 120.500 0.047 0.000 2.698 67 R HA 0.331 4.671 4.340 -0.000 0.000 0.275 67 R C -0.465 175.901 176.300 0.109 0.000 1.001 67 R CA -0.848 55.288 56.100 0.060 0.000 0.896 67 R CB 0.841 31.157 30.300 0.028 0.000 1.218 67 R HN 0.468 nan 8.270 nan 0.000 0.462 68 Y N 2.882 123.181 120.300 -0.002 0.000 2.186 68 Y HA 0.287 4.837 4.550 -0.000 0.000 0.286 68 Y C 0.842 176.731 175.900 -0.020 0.000 1.109 68 Y CA 1.812 59.907 58.100 -0.007 0.000 1.099 68 Y CB 0.382 38.837 38.460 -0.008 0.000 1.030 68 Y HN 0.728 nan 8.280 nan 0.000 0.495 69 K N -0.863 119.462 120.400 -0.125 0.000 2.826 69 K HA 0.143 4.463 4.320 -0.000 0.000 0.195 69 K C -0.020 176.554 176.600 -0.044 0.000 1.516 69 K CA -0.257 55.910 56.287 -0.200 0.000 1.213 69 K CB 0.747 33.071 32.500 -0.293 0.000 1.762 69 K HN -0.133 nan 8.250 nan 0.000 0.583 70 K N 2.109 122.531 120.400 0.037 0.000 2.185 70 K HA 0.069 4.389 4.320 -0.000 0.000 0.271 70 K C -0.513 176.109 176.600 0.037 0.000 1.013 70 K CA -0.038 56.276 56.287 0.044 0.000 0.943 70 K CB 0.850 33.398 32.500 0.080 0.000 0.998 70 K HN -0.118 nan 8.250 nan 0.000 0.468 71 E N 4.573 124.789 120.200 0.027 0.000 1.802 71 E HA 0.024 4.374 4.350 -0.000 0.000 0.265 71 E C -0.272 176.346 176.600 0.030 0.000 1.168 71 E CA 0.078 56.491 56.400 0.021 0.000 1.033 71 E CB 0.152 29.861 29.700 0.015 0.000 1.095 71 E HN 0.489 nan 8.360 nan 0.000 0.436 72 R N 0.461 120.977 120.500 0.026 0.000 2.893 72 R HA 0.489 4.829 4.340 -0.000 0.000 0.245 72 R C 0.375 176.667 176.300 -0.014 0.000 1.192 72 R CA -1.010 55.105 56.100 0.024 0.000 1.077 72 R CB 1.078 31.393 30.300 0.026 0.000 1.253 72 R HN -0.011 nan 8.270 nan 0.000 0.505 73 K N 0.318 120.700 120.400 -0.029 0.000 2.230 73 K HA 0.354 4.674 4.320 -0.000 0.000 0.253 73 K C -0.291 176.246 176.600 -0.104 0.000 1.008 73 K CA -0.368 55.890 56.287 -0.049 0.000 0.910 73 K CB 0.506 32.988 32.500 -0.030 0.000 0.994 73 K HN 0.595 nan 8.250 nan 0.000 0.495 74 A N 2.329 125.100 122.820 -0.081 0.000 2.425 74 A HA 0.344 4.664 4.320 -0.000 0.000 0.249 74 A C -0.180 177.319 177.584 -0.142 0.000 1.084 74 A CA -0.609 51.374 52.037 -0.089 0.000 0.781 74 A CB -0.045 18.922 19.000 -0.054 0.000 1.019 74 A HN 0.625 nan 8.150 nan 0.000 0.490 75 L N 1.367 122.493 121.223 -0.162 0.000 2.334 75 L HA 0.560 4.900 4.340 -0.000 0.000 0.273 75 L C 0.793 177.582 176.870 -0.134 0.000 1.013 75 L CA -0.848 53.871 54.840 -0.202 0.000 0.816 75 L CB 1.954 43.842 42.059 -0.286 0.000 1.278 75 L HN 0.774 nan 8.230 nan 0.000 0.431 76 A N 2.066 124.816 122.820 -0.117 0.000 2.981 76 A HA 0.463 4.783 4.320 -0.000 0.000 0.280 76 A C 0.505 178.017 177.584 -0.120 0.000 1.797 76 A CA 0.075 52.055 52.037 -0.095 0.000 1.456 76 A CB -1.211 17.747 19.000 -0.071 0.000 1.057 76 A HN 0.761 nan 8.150 nan 0.000 0.602 77 G N 0.698 109.421 108.800 -0.128 0.000 2.415 77 G HA2 0.616 4.576 3.960 -0.000 0.000 0.327 77 G HA3 0.616 4.576 3.960 -0.000 0.000 0.327 77 G C -0.730 174.090 174.900 -0.132 0.000 1.182 77 G CA -0.532 44.464 45.100 -0.172 0.000 0.924 77 G HN 0.502 nan 8.290 nan 0.000 0.470 78 I N 1.209 121.690 120.570 -0.148 0.000 2.571 78 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 78 I C 0.128 176.172 176.117 -0.122 0.000 1.115 78 I CA -0.965 60.271 61.300 -0.107 0.000 1.045 78 I CB 2.302 40.252 38.000 -0.084 0.000 1.238 78 I HN 0.597 nan 8.210 nan 0.000 0.424 79 A N 6.541 129.309 122.820 -0.088 0.000 2.309 79 A HA 0.674 4.994 4.320 -0.000 0.000 0.298 79 A C 0.350 177.886 177.584 -0.081 0.000 1.165 79 A CA -0.378 51.602 52.037 -0.095 0.000 0.821 79 A CB 0.537 19.512 19.000 -0.043 0.000 1.102 79 A HN 0.857 nan 8.150 nan 0.000 0.500 80 L N 2.158 123.295 121.223 -0.144 0.000 2.653 80 L HA 0.098 4.438 4.340 -0.000 0.000 0.231 80 L C 1.464 178.370 176.870 0.059 0.000 1.153 80 L CA 0.763 55.559 54.840 -0.073 0.000 0.933 80 L CB -0.208 41.763 42.059 -0.148 0.000 1.175 80 L HN 0.910 nan 8.230 nan 0.000 0.473 81 T N -5.965 108.611 114.554 0.038 0.000 3.129 81 T HA 0.046 4.396 4.350 -0.000 0.000 0.267 81 T C 1.356 176.139 174.700 0.138 0.000 1.018 81 T CA 0.407 62.616 62.100 0.181 0.000 0.903 81 T CB 0.043 68.988 68.868 0.129 0.000 1.067 81 T HN 0.273 nan 8.240 nan 0.000 0.549 82 T N -2.420 112.191 114.554 0.094 0.000 3.018 82 T HA 0.140 4.490 4.350 -0.000 0.000 0.246 82 T C 0.693 175.438 174.700 0.074 0.000 1.026 82 T CA 0.051 62.198 62.100 0.077 0.000 1.081 82 T CB -0.217 68.683 68.868 0.053 0.000 0.970 82 T HN 0.232 nan 8.240 nan 0.000 0.475 83 D N 3.480 123.925 120.400 0.075 0.000 2.416 83 D HA 0.094 4.734 4.640 -0.000 0.000 0.240 83 D C 1.569 177.915 176.300 0.076 0.000 1.250 83 D CA 0.312 54.352 54.000 0.066 0.000 0.967 83 D CB 1.095 41.929 40.800 0.057 0.000 1.059 83 D HN 0.472 nan 8.370 nan 0.000 0.512 84 T N -0.018 114.578 114.554 0.071 0.000 2.849 84 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 84 T C 1.877 176.618 174.700 0.068 0.000 1.066 84 T CA 1.009 63.153 62.100 0.074 0.000 1.130 84 T CB 0.018 68.924 68.868 0.064 0.000 0.864 84 T HN 0.143 nan 8.240 nan 0.000 0.481 85 S N 1.511 117.246 115.700 0.058 0.000 2.368 85 S HA 0.180 4.650 4.470 -0.000 0.000 0.224 85 S C 2.617 177.254 174.600 0.061 0.000 1.029 85 S CA 0.900 59.132 58.200 0.054 0.000 0.988 85 S CB -0.746 62.480 63.200 0.044 0.000 0.838 85 S HN 0.779 nan 8.310 nan 0.000 0.462 86 A N 1.328 124.186 122.820 0.062 0.000 1.898 86 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 86 A C 2.081 179.708 177.584 0.071 0.000 1.181 86 A CA 1.020 53.095 52.037 0.063 0.000 0.620 86 A CB -0.692 18.344 19.000 0.059 0.000 0.819 86 A HN 0.448 nan 8.150 nan 0.000 0.442 87 L N -0.951 120.319 121.223 0.080 0.000 2.083 87 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 87 L C 2.875 179.809 176.870 0.107 0.000 1.083 87 L CA 1.437 56.323 54.840 0.077 0.000 0.752 87 L CB -0.439 41.685 42.059 0.109 0.000 0.899 87 L HN 0.421 nan 8.230 nan 0.000 0.433 88 S N -0.563 115.198 115.700 0.102 0.000 2.345 88 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 88 S C 2.152 176.812 174.600 0.099 0.000 1.031 88 S CA 1.140 59.399 58.200 0.099 0.000 0.984 88 S CB -0.092 63.151 63.200 0.073 0.000 0.874 88 S HN 0.440 nan 8.310 nan 0.000 0.451 89 A N 1.993 124.869 122.820 0.093 0.000 1.865 89 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 89 A C 2.016 179.694 177.584 0.157 0.000 1.191 89 A CA 1.510 53.609 52.037 0.104 0.000 0.623 89 A CB -0.745 18.311 19.000 0.094 0.000 0.826 89 A HN 0.518 nan 8.150 nan 0.000 0.444 90 I N -0.071 120.598 120.570 0.166 0.000 2.252 90 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 90 I C 2.725 178.993 176.117 0.252 0.000 1.102 90 I CA 1.495 62.937 61.300 0.237 0.000 1.385 90 I CB -2.057 36.016 38.000 0.122 0.000 1.064 90 I HN 0.358 nan 8.210 nan 0.000 0.414 91 G N 1.074 109.984 108.800 0.184 0.000 2.442 91 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 91 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 91 G C 1.528 176.541 174.900 0.188 0.000 1.141 91 G CA 0.848 46.084 45.100 0.227 0.000 0.763 91 G HN 0.425 nan 8.290 nan 0.000 0.554 92 N N 0.325 119.106 118.700 0.135 0.000 2.368 92 N HA -0.057 4.683 4.740 -0.000 0.000 0.176 92 N C 1.135 176.665 175.510 0.034 0.000 1.021 92 N CA 0.980 54.075 53.050 0.075 0.000 0.888 92 N CB 0.082 38.599 38.487 0.050 0.000 0.995 92 N HN 0.120 nan 8.380 nan 0.000 0.437 93 D N -0.788 119.634 120.400 0.036 0.000 2.216 93 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 93 D C 0.784 176.854 176.300 -0.383 0.000 0.960 93 D CA 1.012 54.906 54.000 -0.175 0.000 0.861 93 D CB 0.002 40.678 40.800 -0.205 0.000 0.985 93 D HN 0.396 nan 8.370 nan 0.000 0.493 94 Y N -0.307 120.045 120.300 0.087 0.000 2.585 94 Y HA 0.444 4.994 4.550 0.000 0.000 0.272 94 Y C 1.185 177.248 175.900 0.273 0.000 1.119 94 Y CA 0.146 58.319 58.100 0.122 0.000 1.255 94 Y CB 1.351 39.834 38.460 0.038 0.000 1.284 94 Y HN -0.069 nan 8.280 nan 0.000 0.499 95 G N -0.787 108.260 108.800 0.412 0.000 2.307 95 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.348 95 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.348 95 G C -0.649 174.373 174.900 0.204 0.000 1.603 95 G CA -0.785 44.493 45.100 0.297 0.000 0.961 95 G HN -0.041 nan 8.290 nan 0.000 0.686 96 F N 1.177 121.105 119.950 -0.037 0.000 2.333 96 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 96 F C 2.653 178.310 175.800 -0.239 0.000 1.083 96 F CA 2.136 60.066 58.000 -0.116 0.000 1.395 96 F CB 0.349 39.282 39.000 -0.113 0.000 1.056 96 F HN 0.635 nan 8.300 nan 0.000 0.529 97 E N -0.742 119.227 120.200 -0.385 0.000 2.478 97 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 97 E C 1.177 177.325 176.600 -0.753 0.000 1.046 97 E CA 1.072 57.095 56.400 -0.628 0.000 0.870 97 E CB -1.055 28.236 29.700 -0.680 0.000 0.818 97 E HN 0.509 nan 8.360 nan 0.000 0.527 98 F N 0.922 120.758 119.950 -0.190 0.000 2.678 98 F HA 0.076 4.603 4.527 -0.000 0.000 0.305 98 F C 2.155 177.832 175.800 -0.206 0.000 1.090 98 F CA -0.075 57.833 58.000 -0.154 0.000 1.272 98 F CB 0.412 39.361 39.000 -0.086 0.000 1.060 98 F HN -0.109 nan 8.300 nan 0.000 0.576 99 V N -2.024 117.725 119.914 -0.275 0.000 2.392 99 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 99 V C 1.831 177.841 176.094 -0.139 0.000 1.059 99 V CA 1.800 63.915 62.300 -0.309 0.000 1.051 99 V CB -1.009 30.425 31.823 -0.648 0.000 0.658 99 V HN 0.353 nan 8.190 nan 0.000 0.455 100 F N 1.737 121.614 119.950 -0.122 0.000 2.274 100 F HA -0.001 4.526 4.527 0.000 0.000 0.288 100 F C 2.972 178.748 175.800 -0.041 0.000 1.069 100 F CA 0.796 58.747 58.000 -0.081 0.000 1.343 100 F CB -0.380 38.560 39.000 -0.099 0.000 1.089 100 F HN 0.285 nan 8.300 nan 0.000 0.517 101 S N 0.806 116.605 115.700 0.165 0.000 2.383 101 S HA -0.285 4.185 4.470 -0.000 0.000 0.229 101 S C 1.913 176.557 174.600 0.073 0.000 1.030 101 S CA 1.330 59.601 58.200 0.119 0.000 1.002 101 S CB -0.612 62.682 63.200 0.157 0.000 0.829 101 S HN 0.211 nan 8.310 nan 0.000 0.467 102 R N 1.630 122.165 120.500 0.059 0.000 2.096 102 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 102 R C 2.429 178.731 176.300 0.002 0.000 1.127 102 R CA 1.857 57.951 56.100 -0.010 0.000 0.968 102 R CB -0.788 29.483 30.300 -0.048 0.000 0.861 102 R HN 0.685 nan 8.270 nan 0.000 0.440 103 Q N -0.814 119.010 119.800 0.040 0.000 2.123 103 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 103 Q C 2.011 178.019 176.000 0.015 0.000 0.966 103 Q CA 1.426 57.249 55.803 0.033 0.000 0.845 103 Q CB 0.117 28.893 28.738 0.065 0.000 0.907 103 Q HN 0.170 nan 8.270 nan 0.000 0.439 104 V N 1.482 121.410 119.914 0.023 0.000 2.407 104 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 104 V C 1.784 177.875 176.094 -0.006 0.000 1.055 104 V CA 1.863 64.165 62.300 0.003 0.000 1.049 104 V CB -0.426 31.403 31.823 0.011 0.000 0.662 104 V HN 0.354 nan 8.190 nan 0.000 0.455 105 E N 0.075 120.271 120.200 -0.006 0.000 2.204 105 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 105 E C 2.224 178.810 176.600 -0.022 0.000 0.989 105 E CA 1.139 57.528 56.400 -0.019 0.000 0.824 105 E CB -0.218 29.461 29.700 -0.034 0.000 0.756 105 E HN 0.627 nan 8.360 nan 0.000 0.477 106 A N 0.311 123.120 122.820 -0.019 0.000 1.975 106 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 106 A C 1.921 179.496 177.584 -0.017 0.000 1.170 106 A CA 0.639 52.664 52.037 -0.019 0.000 0.656 106 A CB 0.054 19.045 19.000 -0.015 0.000 0.821 106 A HN 0.118 nan 8.150 nan 0.000 0.449 107 L N -1.508 119.705 121.223 -0.017 0.000 2.642 107 L HA 0.270 4.610 4.340 -0.000 0.000 0.233 107 L C 1.467 178.322 176.870 -0.024 0.000 1.077 107 L CA 0.094 54.922 54.840 -0.021 0.000 0.879 107 L CB -0.271 41.774 42.059 -0.024 0.000 1.151 107 L HN 0.337 nan 8.230 nan 0.000 0.495 108 G N 1.423 110.209 108.800 -0.024 0.000 2.539 108 G HA2 0.358 4.318 3.960 -0.000 0.000 0.258 108 G HA3 0.358 4.318 3.960 -0.000 0.000 0.258 108 G C -0.617 174.270 174.900 -0.021 0.000 1.202 108 G CA -0.268 44.817 45.100 -0.025 0.000 0.851 108 G HN 0.348 nan 8.290 nan 0.000 0.556 109 N N -0.787 117.901 118.700 -0.021 0.000 2.708 109 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 109 N C 0.798 176.299 175.510 -0.016 0.000 1.373 109 N CA -0.288 52.752 53.050 -0.017 0.000 0.843 109 N CB 1.405 39.883 38.487 -0.015 0.000 1.503 109 N HN 0.600 nan 8.380 nan 0.000 0.504 110 E N 0.824 121.016 120.200 -0.012 0.000 2.236 110 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 110 E C 0.863 177.457 176.600 -0.010 0.000 1.028 110 E CA 1.680 58.075 56.400 -0.010 0.000 0.827 110 E CB -0.302 29.394 29.700 -0.008 0.000 0.735 110 E HN 0.564 nan 8.360 nan 0.000 0.470 111 K N 0.640 121.033 120.400 -0.011 0.000 2.418 111 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 111 K C -0.067 176.523 176.600 -0.017 0.000 1.035 111 K CA 0.436 56.717 56.287 -0.011 0.000 1.003 111 K CB 0.281 32.776 32.500 -0.009 0.000 0.793 111 K HN 0.199 nan 8.250 nan 0.000 0.494 112 D N -0.078 120.308 120.400 -0.023 0.000 2.411 112 D HA 0.193 4.833 4.640 -0.000 0.000 0.251 112 D C -0.313 175.965 176.300 -0.037 0.000 1.201 112 D CA -0.282 53.698 54.000 -0.034 0.000 0.996 112 D CB 1.411 42.187 40.800 -0.040 0.000 1.101 112 D HN -0.308 nan 8.370 nan 0.000 0.504 113 V N 0.813 120.694 119.914 -0.054 0.000 2.823 113 V HA 0.372 4.492 4.120 -0.000 0.000 0.312 113 V C -0.788 175.259 176.094 -0.077 0.000 1.072 113 V CA -0.887 61.379 62.300 -0.057 0.000 0.937 113 V CB 2.241 34.026 31.823 -0.063 0.000 1.013 113 V HN 0.292 nan 8.190 nan 0.000 0.430 114 L N 5.400 126.583 121.223 -0.066 0.000 2.349 114 L HA 0.669 5.009 4.340 -0.000 0.000 0.278 114 L C -0.849 175.971 176.870 -0.082 0.000 0.996 114 L CA 0.127 54.917 54.840 -0.082 0.000 0.825 114 L CB 1.323 43.346 42.059 -0.060 0.000 1.243 114 L HN 0.549 nan 8.230 nan 0.000 0.412 115 I N 5.078 125.578 120.570 -0.116 0.000 2.355 115 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 115 I C 0.574 176.627 176.117 -0.107 0.000 0.999 115 I CA -0.493 60.750 61.300 -0.095 0.000 1.163 115 I CB 1.567 39.505 38.000 -0.103 0.000 1.316 115 I HN 0.781 nan 8.210 nan 0.000 0.454 116 G N 7.377 116.131 108.800 -0.078 0.000 2.356 116 G HA2 0.736 4.696 3.960 -0.000 0.000 0.322 116 G HA3 0.736 4.696 3.960 -0.000 0.000 0.322 116 G C -0.646 174.214 174.900 -0.066 0.000 1.125 116 G CA -0.433 44.622 45.100 -0.075 0.000 0.885 116 G HN 0.514 nan 8.290 nan 0.000 0.467 117 I N 1.415 121.952 120.570 -0.055 0.000 2.418 117 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 117 I C -0.232 175.919 176.117 0.056 0.000 1.008 117 I CA -0.604 60.671 61.300 -0.042 0.000 1.104 117 I CB 2.114 40.091 38.000 -0.039 0.000 1.264 117 I HN 0.462 nan 8.210 nan 0.000 0.438 118 S N 2.808 118.569 115.700 0.101 0.000 2.626 118 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 118 S C 0.701 175.406 174.600 0.176 0.000 1.175 118 S CA -0.333 57.946 58.200 0.131 0.000 0.982 118 S CB 1.343 64.599 63.200 0.093 0.000 1.093 118 S HN 0.807 nan 8.310 nan 0.000 0.472 119 T N 1.363 116.007 114.554 0.150 0.000 2.962 119 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 119 T C 1.671 176.408 174.700 0.061 0.000 1.088 119 T CA 1.620 63.774 62.100 0.090 0.000 1.127 119 T CB -0.404 68.471 68.868 0.012 0.000 0.883 119 T HN 0.740 nan 8.240 nan 0.000 0.493 120 S N 0.168 115.905 115.700 0.062 0.000 2.497 120 S HA 0.469 4.939 4.470 -0.000 0.000 0.221 120 S C 1.972 176.599 174.600 0.045 0.000 1.037 120 S CA 0.438 58.664 58.200 0.043 0.000 0.920 120 S CB -0.377 62.845 63.200 0.037 0.000 0.800 120 S HN 1.190 nan 8.310 nan 0.000 0.505 121 G N 1.698 110.532 108.800 0.057 0.000 2.143 121 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 121 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 121 G C 0.418 175.340 174.900 0.035 0.000 0.991 121 G CA 0.545 45.672 45.100 0.046 0.000 0.689 121 G HN 0.576 nan 8.290 nan 0.000 0.522 122 K N -0.131 120.292 120.400 0.038 0.000 2.483 122 K HA 0.235 4.555 4.320 -0.000 0.000 0.206 122 K C 0.619 177.238 176.600 0.032 0.000 1.086 122 K CA 0.028 56.332 56.287 0.029 0.000 1.052 122 K CB 0.924 33.438 32.500 0.023 0.000 0.904 122 K HN 0.210 nan 8.250 nan 0.000 0.557 123 S N 3.578 119.307 115.700 0.049 0.000 2.506 123 S HA 0.029 4.499 4.470 -0.000 0.000 0.291 123 S C -1.808 172.809 174.600 0.030 0.000 1.230 123 S CA -0.803 57.433 58.200 0.060 0.000 1.107 123 S CB 0.524 63.783 63.200 0.098 0.000 0.942 123 S HN 0.055 nan 8.310 nan 0.000 0.502 124 P HA -0.227 nan 4.420 nan 0.000 0.216 124 P C 1.395 178.627 177.300 -0.114 0.000 1.167 124 P CA 1.414 64.479 63.100 -0.057 0.000 0.914 124 P CB -0.033 31.628 31.700 -0.065 0.000 0.793 125 N N -0.707 117.886 118.700 -0.178 0.000 2.149 125 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 125 N C 1.425 176.943 175.510 0.013 0.000 1.019 125 N CA 1.534 54.411 53.050 -0.287 0.000 0.857 125 N CB -1.696 36.326 38.487 -0.775 0.000 0.997 125 N HN 0.064 nan 8.380 nan 0.000 0.426 126 V N 1.041 121.031 119.914 0.128 0.000 2.379 126 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 126 V C 2.496 178.635 176.094 0.075 0.000 1.044 126 V CA 1.074 63.480 62.300 0.176 0.000 1.036 126 V CB -0.652 31.253 31.823 0.135 0.000 0.664 126 V HN 0.256 nan 8.190 nan 0.000 0.453 127 L N -0.491 120.753 121.223 0.034 0.000 2.017 127 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 127 L C 2.787 179.665 176.870 0.014 0.000 1.073 127 L CA 1.471 56.320 54.840 0.015 0.000 0.745 127 L CB -0.785 41.274 42.059 0.001 0.000 0.894 127 L HN 0.295 nan 8.230 nan 0.000 0.432 128 E N 0.441 120.638 120.200 -0.005 0.000 2.085 128 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 128 E C 2.292 178.923 176.600 0.051 0.000 0.994 128 E CA 1.543 57.950 56.400 0.012 0.000 0.801 128 E CB -0.292 29.380 29.700 -0.046 0.000 0.743 128 E HN 0.478 nan 8.360 nan 0.000 0.453 129 A N 1.123 123.984 122.820 0.069 0.000 1.902 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 129 A C 2.429 180.035 177.584 0.037 0.000 1.181 129 A CA 1.205 53.289 52.037 0.078 0.000 0.623 129 A CB -0.749 18.322 19.000 0.119 0.000 0.818 129 A HN 0.201 nan 8.150 nan 0.000 0.443 130 L N -0.924 120.315 121.223 0.027 0.000 2.083 130 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 130 L C 2.605 179.483 176.870 0.013 0.000 1.083 130 L CA 1.755 56.602 54.840 0.011 0.000 0.752 130 L CB -0.388 41.676 42.059 0.009 0.000 0.899 130 L HN 0.386 nan 8.230 nan 0.000 0.433 131 K N -0.136 120.277 120.400 0.021 0.000 2.025 131 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 131 K C 2.156 178.769 176.600 0.021 0.000 1.049 131 K CA 1.093 57.392 56.287 0.021 0.000 0.933 131 K CB -0.075 32.443 32.500 0.029 0.000 0.714 131 K HN -0.060 nan 8.250 nan 0.000 0.438 132 K N 1.447 121.865 120.400 0.030 0.000 2.097 132 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 132 K C 1.833 178.439 176.600 0.010 0.000 1.049 132 K CA 1.498 57.800 56.287 0.023 0.000 0.933 132 K CB -0.418 32.102 32.500 0.034 0.000 0.717 132 K HN 0.140 nan 8.250 nan 0.000 0.442 133 A N 0.682 123.506 122.820 0.007 0.000 1.883 133 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 133 A C 2.116 179.698 177.584 -0.003 0.000 1.186 133 A CA 2.164 54.199 52.037 -0.003 0.000 0.624 133 A CB -0.621 18.374 19.000 -0.009 0.000 0.822 133 A HN 0.345 nan 8.150 nan 0.000 0.444 134 K N 0.212 120.612 120.400 -0.000 0.000 2.097 134 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 134 K C 1.802 178.402 176.600 -0.001 0.000 1.049 134 K CA 1.878 58.164 56.287 -0.001 0.000 0.933 134 K CB -0.292 32.208 32.500 -0.000 0.000 0.717 134 K HN 0.639 nan 8.250 nan 0.000 0.442 135 E N -0.209 119.991 120.200 0.001 0.000 2.153 135 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 135 E C 1.305 177.903 176.600 -0.004 0.000 0.988 135 E CA 0.975 57.375 56.400 -0.001 0.000 0.811 135 E CB -0.023 29.677 29.700 0.001 0.000 0.746 135 E HN 0.298 nan 8.360 nan 0.000 0.466 136 L N 0.744 121.964 121.223 -0.005 0.000 2.612 136 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 136 L C 0.306 177.171 176.870 -0.008 0.000 1.140 136 L CA -0.372 54.463 54.840 -0.008 0.000 0.896 136 L CB -0.689 41.364 42.059 -0.010 0.000 1.065 136 L HN 0.181 nan 8.230 nan 0.000 0.447 140 C N 5.299 124.612 119.300 0.022 0.000 2.281 140 C HA 0.811 5.271 4.460 -0.000 0.000 0.323 140 C C -0.214 174.796 174.990 0.034 0.000 1.270 140 C CA -0.741 58.284 59.018 0.012 0.000 1.559 140 C CB 0.146 27.887 27.740 0.003 0.000 2.239 140 C HN 0.656 nan 8.230 nan 0.000 0.488 141 L N 3.020 124.253 121.223 0.017 0.000 2.354 141 L HA 0.911 5.251 4.340 -0.000 0.000 0.269 141 L C 0.412 177.282 176.870 0.000 0.000 1.005 141 L CA -0.203 54.655 54.840 0.030 0.000 0.819 141 L CB 1.860 43.930 42.059 0.018 0.000 1.311 141 L HN 0.792 nan 8.230 nan 0.000 0.423 142 G N 1.627 110.429 108.800 0.004 0.000 2.612 142 G HA2 0.730 4.690 3.960 -0.000 0.000 0.298 142 G HA3 0.730 4.690 3.960 -0.000 0.000 0.298 142 G C -1.939 172.926 174.900 -0.059 0.000 1.336 142 G CA -0.446 44.639 45.100 -0.026 0.000 0.953 142 G HN 0.221 nan 8.290 nan 0.000 0.482 143 L N 1.734 122.874 121.223 -0.138 0.000 2.349 143 L HA 0.750 5.090 4.340 -0.000 0.000 0.278 143 L C 0.468 177.223 176.870 -0.191 0.000 0.996 143 L CA -0.278 54.374 54.840 -0.314 0.000 0.825 143 L CB 1.560 43.195 42.059 -0.706 0.000 1.243 143 L HN 0.905 nan 8.230 nan 0.000 0.412 144 S N 1.157 116.913 115.700 0.093 0.000 2.929 144 S HA 1.026 5.496 4.470 -0.000 0.000 0.311 144 S C -0.415 174.333 174.600 0.246 0.000 1.213 144 S CA -0.144 58.193 58.200 0.228 0.000 0.908 144 S CB 1.703 64.962 63.200 0.098 0.000 1.287 144 S HN 0.860 nan 8.310 nan 0.000 0.594 145 G N -0.775 108.093 108.800 0.114 0.000 2.561 145 G HA2 0.556 4.516 3.960 -0.000 0.000 0.310 145 G HA3 0.556 4.516 3.960 -0.000 0.000 0.310 145 G C -1.515 173.401 174.900 0.027 0.000 1.292 145 G CA -0.468 44.661 45.100 0.048 0.000 0.811 145 G HN 1.006 nan 8.290 nan 0.000 0.482 146 K N -0.748 119.656 120.400 0.007 0.000 3.096 146 K HA -0.202 4.118 4.320 -0.000 0.000 0.266 146 K C 1.264 177.870 176.600 0.011 0.000 1.043 146 K CA 1.266 57.557 56.287 0.006 0.000 0.758 146 K CB -1.535 30.970 32.500 0.008 0.000 1.260 146 K HN 2.384 nan 8.250 nan 0.000 0.481 147 G N -1.754 107.053 108.800 0.011 0.000 2.299 147 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.237 147 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.237 147 G C 0.864 175.773 174.900 0.015 0.000 1.027 147 G CA 0.852 45.959 45.100 0.011 0.000 0.619 147 G HN 1.468 nan 8.290 nan 0.000 0.513 148 G N -0.821 107.992 108.800 0.023 0.000 2.231 148 G HA2 0.427 4.387 3.960 -0.000 0.000 0.206 148 G HA3 0.427 4.387 3.960 -0.000 0.000 0.206 148 G C 1.758 176.671 174.900 0.023 0.000 0.996 148 G CA 0.754 45.870 45.100 0.026 0.000 0.645 148 G HN 2.740 nan 8.290 nan 0.000 0.498 153 K N 1.230 121.624 120.400 -0.011 0.000 2.202 153 K HA 0.307 4.627 4.320 -0.000 0.000 0.201 153 K C 1.534 178.124 176.600 -0.016 0.000 1.051 153 K CA 0.384 56.662 56.287 -0.015 0.000 0.977 153 K CB 0.346 32.841 32.500 -0.009 0.000 0.792 153 K HN -0.016 nan 8.250 nan 0.000 0.469 154 L N 0.805 122.023 121.223 -0.009 0.000 2.395 154 L HA 0.038 4.378 4.340 -0.000 0.000 0.218 154 L C 0.509 177.373 176.870 -0.010 0.000 1.130 154 L CA -0.245 54.591 54.840 -0.007 0.000 0.826 154 L CB 0.114 42.173 42.059 0.001 0.000 0.941 154 L HN 0.172 nan 8.230 nan 0.000 0.451 155 C N -0.073 119.218 119.300 -0.014 0.000 2.366 155 C HA 0.164 4.624 4.460 -0.000 0.000 0.345 155 C C 1.621 176.585 174.990 -0.044 0.000 1.209 155 C CA -0.949 58.061 59.018 -0.013 0.000 2.050 155 C CB 1.529 29.270 27.740 0.002 0.000 2.359 155 C HN 0.356 nan 8.230 nan 0.000 0.527 156 D N -0.441 119.936 120.400 -0.037 0.000 2.194 156 D HA -0.002 4.638 4.640 -0.000 0.000 0.204 156 D C -0.097 175.973 176.300 -0.385 0.000 0.964 156 D CA 1.522 55.439 54.000 -0.139 0.000 0.846 156 D CB 0.190 40.988 40.800 -0.003 0.000 0.962 156 D HN 0.676 nan 8.370 nan 0.000 0.490 157 H N -0.845 118.218 119.070 -0.011 0.000 3.017 157 H HA 0.316 4.872 4.556 -0.000 0.000 0.340 157 H C -1.100 174.220 175.328 -0.013 0.000 1.014 157 H CA -0.719 55.323 56.048 -0.010 0.000 1.341 157 H CB 1.120 30.876 29.762 -0.010 0.000 1.739 157 H HN -0.212 nan 8.280 nan 0.000 0.506 158 N N 3.226 121.971 118.700 0.076 0.000 2.483 158 N HA 0.249 4.989 4.740 -0.000 0.000 0.267 158 N C -1.363 174.172 175.510 0.042 0.000 0.998 158 N CA -0.569 52.507 53.050 0.042 0.000 0.918 158 N CB 1.004 39.502 38.487 0.019 0.000 1.215 158 N HN 0.533 nan 8.380 nan 0.000 0.500 159 L N 3.402 124.643 121.223 0.029 0.000 2.363 159 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 159 L C -0.402 176.493 176.870 0.043 0.000 1.106 159 L CA -0.679 54.176 54.840 0.026 0.000 0.859 159 L CB 0.590 42.651 42.059 0.002 0.000 1.223 159 L HN 0.248 nan 8.230 nan 0.000 0.446 160 V N 4.875 124.816 119.914 0.044 0.000 2.333 160 V HA 0.173 4.293 4.120 -0.000 0.000 0.274 160 V C 0.462 176.584 176.094 0.047 0.000 1.028 160 V CA -0.635 61.697 62.300 0.054 0.000 0.851 160 V CB 1.644 33.487 31.823 0.034 0.000 1.000 160 V HN 0.349 nan 8.190 nan 0.000 0.456 161 V N 8.768 128.721 119.914 0.065 0.000 2.521 161 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 161 V C -1.370 174.720 176.094 -0.007 0.000 1.034 161 V CA -1.013 61.299 62.300 0.019 0.000 1.045 161 V CB 1.240 33.053 31.823 -0.015 0.000 0.974 161 V HN 0.784 nan 8.190 nan 0.000 0.480 162 P HA 0.121 nan 4.420 nan 0.000 0.235 162 P C -0.278 177.002 177.300 -0.032 0.000 1.765 162 P CA 0.498 63.586 63.100 -0.020 0.000 1.034 162 P CB 0.395 32.083 31.700 -0.020 0.000 1.984 163 S N 0.694 116.373 115.700 -0.034 0.000 2.552 163 S HA 0.350 4.820 4.470 -0.000 0.000 0.272 163 S C -0.377 174.203 174.600 -0.034 0.000 1.150 163 S CA -0.551 57.625 58.200 -0.041 0.000 0.849 163 S CB 1.276 64.437 63.200 -0.065 0.000 1.113 163 S HN -0.082 nan 8.310 nan 0.000 0.458 164 D N 1.012 121.395 120.400 -0.029 0.000 2.407 164 D HA 0.218 4.858 4.640 -0.000 0.000 0.208 164 D C -0.439 175.846 176.300 -0.025 0.000 1.083 164 D CA 0.109 54.096 54.000 -0.021 0.000 0.844 164 D CB 0.298 41.090 40.800 -0.012 0.000 0.967 164 D HN 0.517 nan 8.370 nan 0.000 0.506 165 D N 0.813 121.192 120.400 -0.035 0.000 2.325 165 D HA -0.011 4.629 4.640 -0.000 0.000 0.251 165 D C 1.443 177.713 176.300 -0.050 0.000 1.196 165 D CA 0.178 54.158 54.000 -0.034 0.000 0.866 165 D CB 1.314 42.095 40.800 -0.031 0.000 1.101 165 D HN 0.040 nan 8.370 nan 0.000 0.476 166 T N 1.768 116.299 114.554 -0.038 0.000 2.759 166 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 166 T C 1.823 176.486 174.700 -0.061 0.000 1.042 166 T CA 1.201 63.273 62.100 -0.047 0.000 1.140 166 T CB -0.120 68.736 68.868 -0.020 0.000 0.864 166 T HN 0.351 nan 8.240 nan 0.000 0.455 167 A N 2.150 124.945 122.820 -0.042 0.000 1.898 167 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 167 A C 2.620 180.171 177.584 -0.055 0.000 1.181 167 A CA 0.997 53.011 52.037 -0.037 0.000 0.620 167 A CB -0.451 18.540 19.000 -0.016 0.000 0.819 167 A HN 0.341 nan 8.150 nan 0.000 0.442 168 R N -0.144 120.319 120.500 -0.061 0.000 2.096 168 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 168 R C 1.995 178.207 176.300 -0.147 0.000 1.127 168 R CA 1.361 57.410 56.100 -0.086 0.000 0.968 168 R CB -0.919 29.329 30.300 -0.086 0.000 0.861 168 R HN 0.652 nan 8.270 nan 0.000 0.440 169 I N 1.158 121.621 120.570 -0.178 0.000 2.179 169 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 169 I C 2.491 178.318 176.117 -0.484 0.000 1.088 169 I CA 1.427 62.537 61.300 -0.317 0.000 1.357 169 I CB -0.363 37.459 38.000 -0.296 0.000 1.051 169 I HN 0.199 nan 8.210 nan 0.000 0.409 170 Q N 0.527 120.140 119.800 -0.312 0.000 2.124 170 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 170 Q C 0.781 176.717 176.000 -0.107 0.000 0.977 170 Q CA 0.950 56.631 55.803 -0.203 0.000 0.850 170 Q CB -0.073 28.623 28.738 -0.071 0.000 0.901 170 Q HN 0.554 nan 8.270 nan 0.000 0.429 174 I N 1.720 122.267 120.570 -0.038 0.000 2.315 174 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 174 I C 2.075 177.963 176.117 -0.383 0.000 1.117 174 I CA 1.014 62.173 61.300 -0.235 0.000 1.404 174 I CB 0.150 38.044 38.000 -0.175 0.000 1.071 174 I HN 0.185 nan 8.210 nan 0.000 0.419 175 L N 1.258 122.381 121.223 -0.168 0.000 2.046 175 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 175 L C 2.197 179.011 176.870 -0.094 0.000 1.077 175 L CA 1.897 56.690 54.840 -0.078 0.000 0.747 175 L CB -0.605 41.445 42.059 -0.016 0.000 0.896 175 L HN 0.214 nan 8.230 nan 0.000 0.432 176 I N -0.790 119.715 120.570 -0.109 0.000 2.179 176 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 176 I C 2.436 178.406 176.117 -0.246 0.000 1.088 176 I CA 1.604 62.830 61.300 -0.123 0.000 1.357 176 I CB -0.285 37.666 38.000 -0.082 0.000 1.051 176 I HN 0.228 nan 8.210 nan 0.000 0.409 177 I N 0.120 120.458 120.570 -0.386 0.000 2.163 177 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 177 I C 2.470 178.232 176.117 -0.592 0.000 1.085 177 I CA 1.788 62.642 61.300 -0.744 0.000 1.347 177 I CB -0.645 36.849 38.000 -0.843 0.000 1.044 177 I HN 0.300 nan 8.210 nan 0.000 0.408 178 H N -0.432 118.428 119.070 -0.350 0.000 2.387 178 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 178 H C 2.351 177.498 175.328 -0.301 0.000 1.090 178 H CA 1.480 57.375 56.048 -0.254 0.000 1.332 178 H CB -0.029 29.774 29.762 0.068 0.000 1.386 178 H HN 0.283 nan 8.280 nan 0.000 0.516 179 T N 1.044 115.557 114.554 -0.068 0.000 2.746 179 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 179 T C 2.158 176.774 174.700 -0.138 0.000 1.039 179 T CA 0.856 62.915 62.100 -0.070 0.000 1.142 179 T CB -0.214 68.627 68.868 -0.045 0.000 0.866 179 T HN 0.212 nan 8.240 nan 0.000 0.444 180 L N 0.331 121.435 121.223 -0.199 0.000 2.046 180 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 180 L C 2.845 179.607 176.870 -0.180 0.000 1.077 180 L CA 0.937 55.686 54.840 -0.151 0.000 0.747 180 L CB -0.635 41.347 42.059 -0.128 0.000 0.896 180 L HN 0.377 nan 8.230 nan 0.000 0.432 181 C N -0.793 118.269 119.300 -0.398 0.000 2.435 181 C HA -0.160 4.300 4.460 -0.000 0.000 0.279 181 C C 2.831 177.515 174.990 -0.509 0.000 1.321 181 C CA 0.668 59.360 59.018 -0.543 0.000 1.752 181 C CB -0.552 26.512 27.740 -1.126 0.000 1.959 181 C HN 0.524 nan 8.230 nan 0.000 0.500 182 Q N 1.135 120.671 119.800 -0.440 0.000 2.079 182 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 182 Q C 1.853 177.847 176.000 -0.009 0.000 0.974 182 Q CA 1.742 57.499 55.803 -0.076 0.000 0.840 182 Q CB -0.416 28.345 28.738 0.038 0.000 0.898 182 Q HN 0.667 nan 8.270 nan 0.000 0.430 183 I N -0.227 120.322 120.570 -0.036 0.000 2.179 183 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 183 I C 2.087 178.231 176.117 0.045 0.000 1.088 183 I CA 1.078 62.381 61.300 0.004 0.000 1.357 183 I CB -0.327 37.668 38.000 -0.009 0.000 1.051 183 I HN 0.233 nan 8.210 nan 0.000 0.409 184 I N 0.527 121.128 120.570 0.053 0.000 2.163 184 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 184 I C 2.174 178.433 176.117 0.236 0.000 1.085 184 I CA 1.426 62.820 61.300 0.157 0.000 1.347 184 I CB -0.536 37.529 38.000 0.109 0.000 1.044 184 I HN 0.231 nan 8.210 nan 0.000 0.408 185 D N 1.064 121.551 120.400 0.146 0.000 2.106 185 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 185 D C 2.021 178.428 176.300 0.178 0.000 0.997 185 D CA 1.368 55.476 54.000 0.181 0.000 0.834 185 D CB -0.165 40.750 40.800 0.192 0.000 0.956 185 D HN 0.340 nan 8.370 nan 0.000 0.448 186 E N -0.390 119.882 120.200 0.121 0.000 2.472 186 E HA -0.067 4.283 4.350 -0.000 0.000 0.200 186 E C 1.480 178.111 176.600 0.051 0.000 1.046 186 E CA 0.233 56.680 56.400 0.078 0.000 0.871 186 E CB 0.074 29.804 29.700 0.051 0.000 0.806 186 E HN 0.015 nan 8.360 nan 0.000 0.533 187 S N -0.738 115.008 115.700 0.076 0.000 2.503 187 S HA 0.102 4.572 4.470 -0.000 0.000 0.217 187 S C 0.174 174.614 174.600 -0.265 0.000 0.999 187 S CA 0.035 58.189 58.200 -0.077 0.000 0.914 187 S CB 0.255 63.409 63.200 -0.077 0.000 0.782 187 S HN 0.026 nan 8.310 nan 0.000 0.520 188 F N 0.000 119.956 119.950 0.011 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 58.007 58.000 0.011 0.000 1.383 188 F CB 0.000 39.008 39.000 0.014 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574