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 3i1t_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 I N -0.709 119.790 120.570 -0.118 0.000 3.468 2 I HA 0.936 5.106 4.170 0.000 0.000 0.276 2 I C 0.201 176.144 176.117 -0.290 0.000 1.182 2 I CA -0.476 60.730 61.300 -0.157 0.000 0.881 2 I CB 0.791 38.671 38.000 -0.201 0.000 1.609 2 I HN 0.630 nan 8.210 nan 0.000 0.780 3 G N 1.273 109.676 108.800 -0.663 0.000 2.569 3 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 3 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 3 G C -1.141 172.820 174.900 -1.565 0.000 1.269 3 G CA -0.670 43.950 45.100 -0.800 0.000 0.959 3 G HN 0.377 nan 8.290 nan 0.000 0.478 4 L N -0.168 120.711 121.223 -0.573 0.000 2.319 4 L HA 0.637 4.977 4.340 0.000 0.000 0.267 4 L C -0.063 176.882 176.870 0.125 0.000 1.011 4 L CA -1.231 53.446 54.840 -0.271 0.000 0.818 4 L CB 1.588 43.613 42.059 -0.058 0.000 1.316 4 L HN 0.238 nan 8.230 nan 0.000 0.432 5 V N 0.899 120.874 119.914 0.101 0.000 2.370 5 V HA 0.818 4.938 4.120 0.000 0.000 0.283 5 V C 0.535 176.522 176.094 -0.178 0.000 1.023 5 V CA -0.220 62.006 62.300 -0.123 0.000 0.857 5 V CB 1.180 32.645 31.823 -0.597 0.000 0.985 5 V HN 0.977 nan 8.190 nan 0.000 0.443 6 G N 3.852 112.566 108.800 -0.145 0.000 3.262 6 G HA2 0.692 4.652 3.960 0.000 0.000 0.229 6 G HA3 0.692 4.652 3.960 0.000 0.000 0.229 6 G C -1.071 173.766 174.900 -0.105 0.000 1.280 6 G CA -0.694 44.343 45.100 -0.106 0.000 0.951 6 G HN 0.599 nan 8.290 nan 0.000 0.589 7 K N 0.543 120.903 120.400 -0.065 0.000 2.601 7 K HA 0.339 4.659 4.320 0.000 0.000 0.249 7 K C -0.523 176.056 176.600 -0.036 0.000 0.966 7 K CA -0.671 55.588 56.287 -0.046 0.000 0.827 7 K CB 1.587 34.068 32.500 -0.031 0.000 1.178 7 K HN 0.425 nan 8.250 nan 0.000 0.437 8 K N 3.460 123.840 120.400 -0.032 0.000 2.491 8 K HA -0.022 4.298 4.320 0.000 0.000 0.279 8 K C 0.092 176.679 176.600 -0.022 0.000 1.026 8 K CA 0.254 56.524 56.287 -0.029 0.000 1.070 8 K CB 0.865 33.350 32.500 -0.025 0.000 0.887 8 K HN 0.483 nan 8.250 nan 0.000 0.481 9 V N 3.034 122.934 119.914 -0.023 0.000 3.368 9 V HA 0.246 4.366 4.120 0.000 0.000 0.255 9 V C 0.729 176.812 176.094 -0.019 0.000 1.466 9 V CA 1.089 63.378 62.300 -0.018 0.000 1.095 9 V CB 0.455 32.268 31.823 -0.016 0.000 0.899 9 V HN 0.884 nan 8.190 nan 0.000 0.440 10 G N -0.307 108.478 108.800 -0.026 0.000 3.137 10 G HA2 0.491 4.451 3.960 0.000 0.000 0.163 10 G HA3 0.491 4.451 3.960 0.000 0.000 0.163 10 G C -0.008 174.874 174.900 -0.030 0.000 1.602 10 G CA -0.003 45.080 45.100 -0.028 0.000 1.067 10 G HN 0.328 nan 8.290 nan 0.000 0.568 11 M N 0.096 119.673 119.600 -0.037 0.000 3.970 11 M HA -0.058 4.421 4.480 0.000 0.000 0.159 11 M C -0.834 175.440 176.300 -0.043 0.000 1.514 11 M CA -0.056 55.220 55.300 -0.040 0.000 1.072 11 M CB -2.174 30.406 32.600 -0.033 0.000 1.347 11 M HN 0.538 nan 8.290 nan 0.000 0.282 12 T N 1.768 116.289 114.554 -0.056 0.000 2.923 12 T HA 0.674 5.024 4.350 0.000 0.000 0.311 12 T C 0.288 174.927 174.700 -0.101 0.000 1.183 12 T CA -1.075 60.987 62.100 -0.064 0.000 1.020 12 T CB 2.549 71.388 68.868 -0.047 0.000 1.165 12 T HN 0.605 nan 8.240 nan 0.000 0.482 13 R N 1.782 122.196 120.500 -0.143 0.000 2.828 13 R HA 0.718 5.058 4.340 0.000 0.000 0.270 13 R C -0.184 175.965 176.300 -0.251 0.000 1.244 13 R CA -0.666 55.281 56.100 -0.254 0.000 1.143 13 R CB 0.530 30.584 30.300 -0.410 0.000 1.128 13 R HN 0.639 nan 8.270 nan 0.000 0.587 14 I N -0.016 120.327 120.570 -0.378 0.000 2.538 14 I HA 0.155 4.325 4.170 0.000 0.000 0.248 14 I C -1.476 174.522 176.117 -0.198 0.000 1.403 14 I CA -0.564 60.608 61.300 -0.214 0.000 1.312 14 I CB 0.459 38.397 38.000 -0.102 0.000 1.684 14 I HN 0.507 nan 8.210 nan 0.000 0.417 15 F N 4.510 124.456 119.950 -0.007 0.000 2.496 15 F HA 0.362 4.889 4.527 0.000 0.000 0.344 15 F C 1.221 177.017 175.800 -0.006 0.000 1.155 15 F CA 0.615 58.611 58.000 -0.006 0.000 1.302 15 F CB 1.076 40.073 39.000 -0.005 0.000 1.159 15 F HN 0.347 nan 8.300 nan 0.000 0.595 16 T N 0.631 115.303 114.554 0.198 0.000 2.950 16 T HA 0.255 4.605 4.350 0.000 0.000 0.288 16 T C 0.730 175.483 174.700 0.088 0.000 1.035 16 T CA -0.665 61.497 62.100 0.104 0.000 1.028 16 T CB 1.242 70.146 68.868 0.060 0.000 1.109 16 T HN 0.592 nan 8.240 nan 0.000 0.514 17 E N 0.913 121.145 120.200 0.053 0.000 2.409 17 E HA -0.029 4.321 4.350 0.000 0.000 0.198 17 E C 1.172 177.790 176.600 0.029 0.000 1.024 17 E CA 0.905 57.326 56.400 0.034 0.000 0.861 17 E CB 0.097 29.811 29.700 0.023 0.000 0.788 17 E HN 0.490 nan 8.360 nan 0.000 0.521 18 D N -0.304 120.118 120.400 0.036 0.000 2.149 18 D HA 0.082 4.722 4.640 0.000 0.000 0.206 18 D C 0.917 177.240 176.300 0.039 0.000 0.967 18 D CA 1.358 55.376 54.000 0.030 0.000 0.848 18 D CB 0.214 41.031 40.800 0.027 0.000 0.998 18 D HN 0.242 nan 8.370 nan 0.000 0.474 19 G N 0.315 109.155 108.800 0.066 0.000 2.565 19 G HA2 0.103 4.063 3.960 0.000 0.000 0.229 19 G HA3 0.103 4.063 3.960 0.000 0.000 0.229 19 G C -0.894 174.078 174.900 0.119 0.000 1.242 19 G CA -0.544 44.611 45.100 0.092 0.000 1.055 19 G HN 0.143 nan 8.290 nan 0.000 0.604 20 V N 0.322 120.329 119.914 0.154 0.000 2.686 20 V HA 0.724 4.844 4.120 0.000 0.000 0.306 20 V C 0.614 176.733 176.094 0.042 0.000 1.065 20 V CA -0.211 62.144 62.300 0.092 0.000 0.894 20 V CB 2.050 33.895 31.823 0.037 0.000 1.004 20 V HN 0.755 nan 8.190 nan 0.000 0.424 21 S N 5.470 121.146 115.700 -0.040 0.000 3.965 21 S HA 0.306 4.776 4.470 0.000 0.000 0.195 21 S C 0.306 174.784 174.600 -0.204 0.000 1.449 21 S CA -0.576 57.464 58.200 -0.266 0.000 0.965 21 S CB -0.754 62.331 63.200 -0.192 0.000 1.459 21 S HN 0.475 nan 8.310 nan 0.000 0.476 22 I N 5.835 126.301 120.570 -0.174 0.000 2.792 22 I HA 0.091 4.261 4.170 0.000 0.000 0.284 22 I C -1.920 174.114 176.117 -0.139 0.000 1.166 22 I CA -1.668 59.559 61.300 -0.120 0.000 1.375 22 I CB -0.080 37.867 38.000 -0.090 0.000 1.421 22 I HN 0.361 nan 8.210 nan 0.000 0.544 23 P HA 0.114 nan 4.420 nan 0.000 0.273 23 P C -0.239 177.011 177.300 -0.083 0.000 1.319 23 P CA 0.219 63.260 63.100 -0.099 0.000 0.885 23 P CB 1.255 32.911 31.700 -0.073 0.000 1.015 24 V N 4.285 124.146 119.914 -0.089 0.000 2.994 24 V HA 0.514 4.634 4.120 0.000 0.000 0.318 24 V C -0.056 175.998 176.094 -0.067 0.000 1.085 24 V CA -0.349 61.906 62.300 -0.075 0.000 0.998 24 V CB 2.496 34.274 31.823 -0.075 0.000 1.063 24 V HN 0.401 nan 8.190 nan 0.000 0.447 25 T N 3.052 117.568 114.554 -0.064 0.000 2.786 25 T HA 0.466 4.816 4.350 0.000 0.000 0.283 25 T C -0.693 173.971 174.700 -0.060 0.000 0.992 25 T CA -0.225 61.839 62.100 -0.059 0.000 0.954 25 T CB 1.354 70.187 68.868 -0.058 0.000 0.934 25 T HN 0.432 nan 8.240 nan 0.000 0.440 26 V N 5.609 125.492 119.914 -0.051 0.000 2.432 26 V HA 0.426 4.546 4.120 0.000 0.000 0.271 26 V C 0.033 176.099 176.094 -0.047 0.000 1.046 26 V CA -0.371 61.901 62.300 -0.047 0.000 0.945 26 V CB 0.475 32.276 31.823 -0.036 0.000 0.992 26 V HN 0.763 nan 8.190 nan 0.000 0.471 27 I N 4.478 125.015 120.570 -0.054 0.000 2.466 27 I HA 0.410 4.580 4.170 0.000 0.000 0.289 27 I C -0.088 176.003 176.117 -0.043 0.000 1.026 27 I CA -0.405 60.862 61.300 -0.054 0.000 1.078 27 I CB 1.951 39.905 38.000 -0.077 0.000 1.249 27 I HN 0.599 nan 8.210 nan 0.000 0.429 28 E N 7.201 127.380 120.200 -0.034 0.000 2.156 28 E HA 0.404 4.754 4.350 0.000 0.000 0.279 28 E C -1.629 174.956 176.600 -0.025 0.000 0.965 28 E CA -0.479 55.907 56.400 -0.024 0.000 0.789 28 E CB 1.906 31.595 29.700 -0.018 0.000 1.098 28 E HN 0.375 nan 8.360 nan 0.000 0.397 29 V N 5.143 125.050 119.914 -0.012 0.000 2.327 29 V HA 0.188 4.308 4.120 0.000 0.000 0.272 29 V C 0.111 176.203 176.094 -0.003 0.000 1.019 29 V CA -0.602 61.693 62.300 -0.008 0.000 0.814 29 V CB 0.872 32.709 31.823 0.024 0.000 1.040 29 V HN 0.684 nan 8.190 nan 0.000 0.440 30 E N 3.899 124.093 120.200 -0.010 0.000 2.676 30 E HA 0.452 4.802 4.350 0.000 0.000 0.318 30 E C 0.805 177.406 176.600 0.002 0.000 1.514 30 E CA 0.277 56.675 56.400 -0.003 0.000 1.667 30 E CB 0.257 29.956 29.700 -0.001 0.000 1.336 30 E HN 0.944 nan 8.360 nan 0.000 0.492 31 A N 2.843 125.665 122.820 0.002 0.000 1.442 31 A HA -0.220 4.100 4.320 0.000 0.000 0.220 31 A C -0.411 177.184 177.584 0.018 0.000 1.100 31 A CA 0.401 52.441 52.037 0.005 0.000 0.549 31 A CB -1.287 17.716 19.000 0.006 0.000 1.361 31 A HN 0.655 nan 8.150 nan 0.000 0.179 32 N N 2.060 120.774 118.700 0.024 0.000 2.424 32 N HA 0.642 5.382 4.740 0.000 0.000 0.271 32 N C -0.060 175.498 175.510 0.080 0.000 0.985 32 N CA -0.712 52.378 53.050 0.066 0.000 0.921 32 N CB 1.191 39.732 38.487 0.090 0.000 1.149 32 N HN 0.817 nan 8.380 nan 0.000 0.492 33 R N 1.209 121.768 120.500 0.099 0.000 2.536 33 R HA 0.549 4.889 4.340 0.000 0.000 0.279 33 R C -0.179 176.203 176.300 0.137 0.000 1.001 33 R CA -0.884 55.275 56.100 0.099 0.000 1.027 33 R CB 0.142 30.489 30.300 0.079 0.000 1.096 33 R HN 0.439 nan 8.270 nan 0.000 0.502 34 V N 0.487 120.475 119.914 0.123 0.000 3.096 34 V HA 0.175 4.295 4.120 0.000 0.000 0.306 34 V C 0.336 176.503 176.094 0.122 0.000 1.088 34 V CA 0.502 62.882 62.300 0.133 0.000 1.129 34 V CB 0.656 32.546 31.823 0.111 0.000 1.014 34 V HN 0.912 nan 8.190 nan 0.000 0.486 35 T N 2.554 117.171 114.554 0.105 0.000 2.999 35 T HA 0.235 4.585 4.350 0.000 0.000 0.247 35 T C 0.294 174.960 174.700 -0.056 0.000 1.012 35 T CA 0.711 62.810 62.100 -0.001 0.000 1.048 35 T CB -0.212 68.639 68.868 -0.027 0.000 1.020 35 T HN 1.085 nan 8.240 nan 0.000 0.478 36 Q N 0.038 119.861 119.800 0.040 0.000 2.507 36 Q HA 0.506 4.846 4.340 0.000 0.000 0.248 36 Q C -2.171 173.867 176.000 0.062 0.000 0.941 36 Q CA -0.730 55.099 55.803 0.044 0.000 1.003 36 Q CB 1.084 29.857 28.738 0.058 0.000 1.517 36 Q HN -0.015 nan 8.270 nan 0.000 0.443 37 V N 3.534 123.479 119.914 0.051 0.000 2.364 37 V HA 0.410 4.530 4.120 0.000 0.000 0.272 37 V C -0.289 175.809 176.094 0.007 0.000 1.036 37 V CA -0.175 62.151 62.300 0.044 0.000 0.880 37 V CB 1.103 32.955 31.823 0.049 0.000 0.991 37 V HN 0.753 nan 8.190 nan 0.000 0.460 38 K N 2.753 123.136 120.400 -0.028 0.000 2.207 38 K HA 0.766 5.086 4.320 0.000 0.000 0.255 38 K C -0.881 175.639 176.600 -0.132 0.000 0.941 38 K CA -0.791 55.433 56.287 -0.106 0.000 0.825 38 K CB 2.730 35.109 32.500 -0.202 0.000 1.119 38 K HN 0.472 nan 8.250 nan 0.000 0.430 39 D N 1.318 121.648 120.400 -0.118 0.000 2.577 39 D HA 0.250 4.890 4.640 0.000 0.000 0.248 39 D C 0.566 176.798 176.300 -0.113 0.000 1.181 39 D CA -0.701 53.248 54.000 -0.086 0.000 1.083 39 D CB 0.689 41.466 40.800 -0.039 0.000 1.198 39 D HN 0.457 nan 8.370 nan 0.000 0.626 40 L N 0.645 121.835 121.223 -0.055 0.000 2.599 40 L HA 0.317 4.657 4.340 0.000 0.000 0.230 40 L C 1.834 178.678 176.870 -0.043 0.000 1.141 40 L CA 0.599 55.414 54.840 -0.041 0.000 0.877 40 L CB -0.740 41.314 42.059 -0.008 0.000 1.009 40 L HN 0.391 nan 8.230 nan 0.000 0.447 41 A N -0.192 122.600 122.820 -0.047 0.000 1.826 41 A HA -0.069 4.251 4.320 0.000 0.000 0.214 41 A C 0.944 178.496 177.584 -0.053 0.000 1.212 41 A CA 0.961 52.975 52.037 -0.039 0.000 0.605 41 A CB -0.510 18.471 19.000 -0.030 0.000 0.861 41 A HN 0.429 nan 8.150 nan 0.000 0.447 42 N N 0.092 118.746 118.700 -0.077 0.000 2.426 42 N HA 0.378 5.118 4.740 0.000 0.000 0.275 42 N C 0.105 175.523 175.510 -0.153 0.000 1.019 42 N CA 0.047 53.043 53.050 -0.091 0.000 0.941 42 N CB 1.181 39.621 38.487 -0.080 0.000 1.123 42 N HN 0.412 nan 8.380 nan 0.000 0.486 43 D N 1.733 122.064 120.400 -0.114 0.000 4.230 43 D HA -0.225 4.415 4.640 0.000 0.000 0.138 43 D C 0.126 176.371 176.300 -0.093 0.000 0.772 43 D CA 2.323 56.254 54.000 -0.115 0.000 1.136 43 D CB -0.944 39.712 40.800 -0.239 0.000 0.547 43 D HN 0.766 nan 8.370 nan 0.000 0.537 44 G N 0.413 109.125 108.800 -0.147 0.000 4.665 44 G HA2 0.425 4.385 3.960 0.000 0.000 0.227 44 G HA3 0.425 4.385 3.960 0.000 0.000 0.227 44 G C -0.715 174.230 174.900 0.076 0.000 2.385 44 G CA 0.493 45.575 45.100 -0.029 0.000 0.869 44 G HN 0.780 nan 8.290 nan 0.000 0.344 45 Y N -1.963 118.344 120.300 0.011 0.000 2.744 45 Y HA 0.803 5.353 4.550 0.000 0.000 0.330 45 Y C -0.665 175.245 175.900 0.018 0.000 1.263 45 Y CA -1.826 56.282 58.100 0.014 0.000 1.065 45 Y CB 1.095 39.563 38.460 0.014 0.000 1.306 45 Y HN -0.033 nan 8.280 nan 0.000 0.459 46 R N 1.628 122.316 120.500 0.313 0.000 2.275 46 R HA 0.828 5.168 4.340 0.000 0.000 0.326 46 R C -1.008 175.465 176.300 0.289 0.000 0.973 46 R CA -0.413 55.802 56.100 0.191 0.000 0.854 46 R CB 1.264 31.631 30.300 0.110 0.000 1.156 46 R HN 0.921 nan 8.270 nan 0.000 0.487 47 A N 3.067 126.049 122.820 0.269 0.000 2.583 47 A HA 0.743 5.063 4.320 0.000 0.000 0.299 47 A C -1.352 176.345 177.584 0.189 0.000 1.258 47 A CA -0.689 51.516 52.037 0.281 0.000 0.682 47 A CB 1.671 20.946 19.000 0.457 0.000 1.332 47 A HN 0.654 nan 8.150 nan 0.000 0.485 48 I N 0.458 121.154 120.570 0.209 0.000 2.605 48 I HA 0.201 4.371 4.170 0.000 0.000 0.268 48 I C -0.420 175.828 176.117 0.219 0.000 1.265 48 I CA -0.089 61.318 61.300 0.178 0.000 1.049 48 I CB 0.814 38.904 38.000 0.151 0.000 1.329 48 I HN 0.903 nan 8.210 nan 0.000 0.494 49 Q N 5.064 124.976 119.800 0.186 0.000 2.369 49 Q HA 0.347 4.687 4.340 0.000 0.000 0.295 49 Q C -1.032 175.110 176.000 0.236 0.000 1.075 49 Q CA 0.320 56.241 55.803 0.197 0.000 0.941 49 Q CB 1.090 29.930 28.738 0.170 0.000 1.260 49 Q HN 0.564 nan 8.270 nan 0.000 0.417 50 V N -0.186 119.910 119.914 0.303 0.000 3.167 50 V HA 0.802 4.922 4.120 0.000 0.000 0.310 50 V C -0.796 175.542 176.094 0.407 0.000 1.207 50 V CA -0.834 61.664 62.300 0.330 0.000 1.059 50 V CB 2.371 34.416 31.823 0.369 0.000 1.079 50 V HN 0.797 nan 8.190 nan 0.000 0.446 51 T N 0.701 115.462 114.554 0.345 0.000 3.071 51 T HA 0.525 4.875 4.350 0.000 0.000 0.311 51 T C 0.245 175.084 174.700 0.231 0.000 1.042 51 T CA 0.179 62.510 62.100 0.385 0.000 1.028 51 T CB 1.876 70.966 68.868 0.369 0.000 1.068 51 T HN 0.933 nan 8.240 nan 0.000 0.451 52 T N 1.775 116.439 114.554 0.183 0.000 3.031 52 T HA 0.283 4.633 4.350 0.000 0.000 0.236 52 T C 1.573 176.306 174.700 0.055 0.000 1.005 52 T CA 0.668 62.800 62.100 0.054 0.000 1.230 52 T CB -0.401 68.419 68.868 -0.080 0.000 0.913 52 T HN 0.672 nan 8.240 nan 0.000 0.419 53 G N 1.020 109.862 108.800 0.072 0.000 2.481 53 G HA2 0.529 4.489 3.960 0.000 0.000 0.251 53 G HA3 0.529 4.489 3.960 0.000 0.000 0.251 53 G C -0.543 174.387 174.900 0.051 0.000 1.492 53 G CA 0.026 45.160 45.100 0.056 0.000 1.060 53 G HN 0.664 nan 8.290 nan 0.000 0.553 54 A N -0.996 121.848 122.820 0.040 0.000 2.371 54 A HA 0.733 5.053 4.320 0.000 0.000 0.311 54 A C -0.343 177.257 177.584 0.027 0.000 1.068 54 A CA -0.584 51.463 52.037 0.017 0.000 0.744 54 A CB 1.940 20.942 19.000 0.004 0.000 1.239 54 A HN 0.406 nan 8.150 nan 0.000 0.435 55 K N 1.439 121.844 120.400 0.008 0.000 2.375 55 K HA 0.363 4.683 4.320 0.000 0.000 0.249 55 K C -0.911 175.691 176.600 0.003 0.000 0.942 55 K CA -0.544 55.755 56.287 0.021 0.000 0.806 55 K CB 1.684 34.206 32.500 0.038 0.000 1.227 55 K HN 0.805 nan 8.250 nan 0.000 0.430 56 K N 1.532 121.941 120.400 0.015 0.000 2.368 56 K HA 0.167 4.487 4.320 0.000 0.000 0.282 56 K C 0.856 177.462 176.600 0.009 0.000 1.035 56 K CA -0.048 56.245 56.287 0.010 0.000 0.973 56 K CB 0.781 33.290 32.500 0.015 0.000 0.957 56 K HN 0.605 nan 8.250 nan 0.000 0.474 57 A N 3.465 126.286 122.820 0.001 0.000 2.216 57 A HA -0.128 4.192 4.320 0.000 0.000 0.214 57 A C 1.009 178.603 177.584 0.016 0.000 1.160 57 A CA 0.978 53.018 52.037 0.005 0.000 0.725 57 A CB -0.274 18.724 19.000 -0.002 0.000 0.784 57 A HN 0.717 nan 8.150 nan 0.000 0.472 58 N N -0.799 117.910 118.700 0.015 0.000 2.373 58 N HA 0.028 4.768 4.740 0.000 0.000 0.181 58 N C 1.157 176.679 175.510 0.020 0.000 1.082 58 N CA 0.292 53.351 53.050 0.016 0.000 0.885 58 N CB 0.103 38.597 38.487 0.012 0.000 0.977 58 N HN 0.311 nan 8.380 nan 0.000 0.462 59 R N 0.223 120.738 120.500 0.024 0.000 2.476 59 R HA 0.221 4.561 4.340 0.000 0.000 0.276 59 R C -0.245 176.078 176.300 0.039 0.000 0.941 59 R CA -0.110 56.007 56.100 0.028 0.000 1.088 59 R CB 0.566 30.882 30.300 0.027 0.000 1.216 59 R HN -0.031 nan 8.270 nan 0.000 0.533 60 V N 3.456 123.398 119.914 0.048 0.000 2.432 60 V HA 0.132 4.252 4.120 0.000 0.000 0.271 60 V C 0.327 176.464 176.094 0.072 0.000 1.046 60 V CA -0.182 62.163 62.300 0.075 0.000 0.945 60 V CB 1.186 33.066 31.823 0.095 0.000 0.992 60 V HN 0.397 nan 8.190 nan 0.000 0.471 61 T N 3.803 118.398 114.554 0.068 0.000 2.860 61 T HA 0.219 4.569 4.350 0.000 0.000 0.299 61 T C 1.091 175.827 174.700 0.060 0.000 1.045 61 T CA -0.337 61.792 62.100 0.048 0.000 1.071 61 T CB 0.861 69.746 68.868 0.028 0.000 0.985 61 T HN 0.626 nan 8.240 nan 0.000 0.537 62 K N 1.703 122.128 120.400 0.042 0.000 2.020 62 K HA -0.007 4.313 4.320 0.000 0.000 0.212 62 K C -0.659 175.965 176.600 0.040 0.000 1.050 62 K CA 1.517 57.830 56.287 0.043 0.000 0.929 62 K CB -1.502 31.014 32.500 0.027 0.000 0.714 62 K HN 0.521 nan 8.250 nan 0.000 0.443 63 P HA -0.146 nan 4.420 nan 0.000 0.218 63 P C 0.654 177.952 177.300 -0.004 0.000 1.148 63 P CA 1.284 64.381 63.100 -0.006 0.000 0.822 63 P CB 0.125 31.808 31.700 -0.028 0.000 0.784 64 E N -0.366 119.852 120.200 0.031 0.000 2.006 64 E HA -0.111 4.239 4.350 0.000 0.000 0.192 64 E C 2.172 178.867 176.600 0.159 0.000 0.993 64 E CA 1.145 57.586 56.400 0.069 0.000 0.808 64 E CB -0.675 29.110 29.700 0.141 0.000 0.764 64 E HN 0.070 nan 8.360 nan 0.000 0.449 65 A N 1.083 124.050 122.820 0.246 0.000 2.032 65 A HA -0.154 4.166 4.320 0.000 0.000 0.221 65 A C 2.316 180.063 177.584 0.273 0.000 1.165 65 A CA 1.831 54.074 52.037 0.343 0.000 0.645 65 A CB -1.047 18.064 19.000 0.185 0.000 0.807 65 A HN 0.383 nan 8.150 nan 0.000 0.453 66 G N -1.688 107.192 108.800 0.134 0.000 2.403 66 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 66 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 66 G C 1.432 176.360 174.900 0.047 0.000 1.154 66 G CA 1.140 46.290 45.100 0.083 0.000 0.784 66 G HN 0.698 nan 8.290 nan 0.000 0.538 67 H N 0.549 119.501 119.070 -0.195 0.000 2.489 67 H HA -0.022 4.534 4.556 0.000 0.000 0.295 67 H C 0.437 175.494 175.328 -0.452 0.000 1.082 67 H CA -0.007 55.814 56.048 -0.380 0.000 1.295 67 H CB -0.435 28.990 29.762 -0.561 0.000 1.380 67 H HN 0.355 nan 8.280 nan 0.000 0.548 68 F N -0.700 119.228 119.950 -0.037 0.000 2.759 68 F HA 0.428 4.955 4.527 0.000 0.000 0.322 68 F C 1.222 176.999 175.800 -0.038 0.000 1.199 68 F CA 0.227 58.175 58.000 -0.086 0.000 1.272 68 F CB 0.116 39.090 39.000 -0.043 0.000 1.467 68 F HN 0.234 nan 8.300 nan 0.000 0.561 69 A N 0.223 123.071 122.820 0.047 0.000 2.016 69 A HA 0.123 4.443 4.320 0.000 0.000 0.202 69 A C 2.099 179.697 177.584 0.022 0.000 1.632 69 A CA -0.010 52.055 52.037 0.047 0.000 0.891 69 A CB 0.040 19.064 19.000 0.040 0.000 1.103 69 A HN 0.270 nan 8.150 nan 0.000 0.547 70 K N 0.161 120.562 120.400 0.001 0.000 2.103 70 K HA 0.039 4.359 4.320 0.000 0.000 0.207 70 K C 0.986 177.587 176.600 0.000 0.000 1.048 70 K CA 1.128 57.415 56.287 0.001 0.000 0.930 70 K CB -0.185 32.315 32.500 0.000 0.000 0.716 70 K HN 0.521 nan 8.250 nan 0.000 0.444 71 A N 0.209 123.022 122.820 -0.011 0.000 2.312 71 A HA 0.599 4.919 4.320 0.000 0.000 0.310 71 A C 0.154 177.768 177.584 0.049 0.000 1.139 71 A CA -0.374 51.672 52.037 0.015 0.000 0.886 71 A CB 0.549 19.552 19.000 0.005 0.000 1.350 71 A HN 0.229 nan 8.150 nan 0.000 0.479 72 G N -1.271 107.561 108.800 0.054 0.000 2.690 72 G HA2 0.428 4.388 3.960 0.000 0.000 0.239 72 G HA3 0.428 4.388 3.960 0.000 0.000 0.239 72 G C -0.061 174.896 174.900 0.094 0.000 1.233 72 G CA 0.404 45.537 45.100 0.055 0.000 0.847 72 G HN 1.368 nan 8.290 nan 0.000 0.588 73 V N 0.008 119.951 119.914 0.048 0.000 2.732 73 V HA 0.774 4.894 4.120 0.000 0.000 0.310 73 V C 0.212 176.212 176.094 -0.157 0.000 1.053 73 V CA -0.447 61.845 62.300 -0.012 0.000 0.957 73 V CB 1.784 33.605 31.823 -0.003 0.000 1.018 73 V HN 0.985 nan 8.190 nan 0.000 0.452 74 E N 3.841 123.783 120.200 -0.431 0.000 3.180 74 E HA 0.368 4.718 4.350 0.000 0.000 0.144 74 E C 0.364 176.658 176.600 -0.510 0.000 0.960 74 E CA 0.549 56.743 56.400 -0.343 0.000 1.536 74 E CB 0.296 29.903 29.700 -0.155 0.000 1.022 74 E HN 1.391 nan 8.360 nan 0.000 0.350 75 A N 0.554 122.818 122.820 -0.927 0.000 5.228 75 A HA -0.118 4.202 4.320 0.000 0.000 0.354 75 A C 1.170 178.571 177.584 -0.306 0.000 1.628 75 A CA 1.998 53.622 52.037 -0.689 0.000 0.701 75 A CB -1.924 16.920 19.000 -0.260 0.000 1.503 75 A HN 1.564 nan 8.150 nan 0.000 0.412 76 G N -3.198 105.563 108.800 -0.066 0.000 3.039 76 G HA2 0.153 4.113 3.960 0.000 0.000 0.686 76 G HA3 0.153 4.113 3.960 0.000 0.000 0.686 76 G C 0.202 175.222 174.900 0.200 0.000 1.066 76 G CA 0.890 46.041 45.100 0.084 0.000 0.774 76 G HN 1.434 nan 8.290 nan 0.000 0.591 77 R N 0.800 121.434 120.500 0.224 0.000 2.312 77 R HA -0.240 4.100 4.340 0.000 0.000 0.233 77 R C 1.866 178.327 176.300 0.269 0.000 1.097 77 R CA 3.188 59.464 56.100 0.293 0.000 0.864 77 R CB -0.515 30.045 30.300 0.433 0.000 0.987 77 R HN 1.864 nan 8.270 nan 0.000 0.405 78 G N -2.666 106.325 108.800 0.319 0.000 2.664 78 G HA2 0.493 4.453 3.960 0.000 0.000 0.303 78 G HA3 0.493 4.453 3.960 0.000 0.000 0.303 78 G C -1.848 172.849 174.900 -0.339 0.000 1.243 78 G CA -0.834 44.135 45.100 -0.219 0.000 0.826 78 G HN 0.018 nan 8.290 nan 0.000 0.498 79 L N 0.506 121.281 121.223 -0.746 0.000 2.376 79 L HA 0.608 4.948 4.340 0.000 0.000 0.275 79 L C -0.812 175.700 176.870 -0.596 0.000 0.987 79 L CA -0.692 53.941 54.840 -0.345 0.000 0.828 79 L CB 0.835 42.807 42.059 -0.145 0.000 1.249 79 L HN 0.590 nan 8.230 nan 0.000 0.409 80 W N 1.336 122.640 121.300 0.006 0.000 3.164 80 W HA 0.650 5.310 4.660 0.000 0.000 0.325 80 W C -0.196 176.233 176.519 -0.150 0.000 1.228 80 W CA -0.441 56.838 57.345 -0.109 0.000 1.024 80 W CB 2.419 31.781 29.460 -0.165 0.000 1.534 80 W HN 0.510 nan 8.180 nan 0.000 0.614 81 E N 0.366 120.502 120.200 -0.107 0.000 2.372 81 E HA 0.450 4.800 4.350 0.000 0.000 0.279 81 E C -2.205 174.150 176.600 -0.410 0.000 0.946 81 E CA -0.455 55.868 56.400 -0.128 0.000 0.769 81 E CB 2.071 31.765 29.700 -0.009 0.000 1.230 81 E HN 0.184 nan 8.360 nan 0.000 0.442 82 F N 2.383 122.408 119.950 0.124 0.000 2.536 82 F HA 0.458 4.985 4.527 0.000 0.000 0.322 82 F C 0.191 176.039 175.800 0.079 0.000 1.144 82 F CA -0.972 57.080 58.000 0.086 0.000 0.924 82 F CB 1.474 40.516 39.000 0.071 0.000 1.181 82 F HN 0.189 nan 8.300 nan 0.000 0.438 83 R N 3.369 123.993 120.500 0.206 0.000 2.543 83 R HA 0.562 4.902 4.340 0.000 0.000 0.277 83 R C -0.794 175.592 176.300 0.144 0.000 1.074 83 R CA -0.518 55.671 56.100 0.148 0.000 1.076 83 R CB 0.679 31.013 30.300 0.057 0.000 0.993 83 R HN 0.629 nan 8.270 nan 0.000 0.459 84 L N -1.376 119.919 121.223 0.120 0.000 2.341 84 L HA 0.800 5.140 4.340 0.000 0.000 0.267 84 L C -0.232 176.671 176.870 0.055 0.000 1.009 84 L CA -0.997 53.887 54.840 0.073 0.000 0.819 84 L CB 1.927 44.018 42.059 0.054 0.000 1.323 84 L HN 0.558 nan 8.230 nan 0.000 0.425 85 A N 1.004 123.843 122.820 0.030 0.000 2.786 85 A HA 0.623 4.943 4.320 0.000 0.000 0.346 85 A C 0.242 177.831 177.584 0.009 0.000 1.265 85 A CA -0.231 51.821 52.037 0.024 0.000 0.858 85 A CB -0.550 18.462 19.000 0.020 0.000 1.118 85 A HN 0.940 nan 8.150 nan 0.000 0.482 86 E N 0.059 120.264 120.200 0.009 0.000 3.286 86 E HA -0.198 4.152 4.350 0.000 0.000 0.292 86 E C 0.596 177.185 176.600 -0.019 0.000 0.928 86 E CA 0.900 57.298 56.400 -0.003 0.000 0.982 86 E CB -1.470 28.229 29.700 -0.002 0.000 1.500 86 E HN 0.953 nan 8.360 nan 0.000 0.441 87 G N 1.173 109.959 108.800 -0.024 0.000 2.533 87 G HA2 0.442 4.402 3.960 0.000 0.000 0.310 87 G HA3 0.442 4.402 3.960 0.000 0.000 0.310 87 G C -0.301 174.562 174.900 -0.063 0.000 1.266 87 G CA -0.479 44.592 45.100 -0.047 0.000 0.967 87 G HN 0.010 nan 8.290 nan 0.000 0.493 88 E N 1.330 121.474 120.200 -0.093 0.000 2.312 88 E HA 0.546 4.896 4.350 0.000 0.000 0.259 88 E C -0.448 176.031 176.600 -0.201 0.000 1.122 88 E CA -0.359 55.966 56.400 -0.124 0.000 0.922 88 E CB 1.679 31.299 29.700 -0.133 0.000 1.109 88 E HN 0.528 nan 8.360 nan 0.000 0.442 89 E N 0.128 120.195 120.200 -0.222 0.000 2.390 89 E HA 0.240 4.590 4.350 0.000 0.000 0.280 89 E C -1.451 175.011 176.600 -0.231 0.000 0.992 89 E CA -0.624 55.601 56.400 -0.291 0.000 0.790 89 E CB 1.163 30.788 29.700 -0.126 0.000 1.248 89 E HN 0.190 nan 8.360 nan 0.000 0.447 90 F N 0.869 120.824 119.950 0.009 0.000 2.484 90 F HA 0.083 4.610 4.527 0.000 0.000 0.360 90 F C 1.931 177.740 175.800 0.015 0.000 1.101 90 F CA -0.054 57.952 58.000 0.009 0.000 1.251 90 F CB 0.850 39.853 39.000 0.006 0.000 1.132 90 F HN 0.407 nan 8.300 nan 0.000 0.570 91 T N 2.263 116.942 114.554 0.209 0.000 3.228 91 T HA 0.022 4.372 4.350 0.000 0.000 0.261 91 T C 0.191 174.952 174.700 0.101 0.000 1.171 91 T CA 0.303 62.473 62.100 0.117 0.000 1.056 91 T CB -0.703 68.213 68.868 0.080 0.000 0.938 91 T HN 0.318 nan 8.240 nan 0.000 0.539 92 V N 0.143 120.136 119.914 0.132 0.000 2.881 92 V HA 0.748 4.868 4.120 0.000 0.000 0.316 92 V C 0.808 176.964 176.094 0.105 0.000 1.070 92 V CA -0.711 61.642 62.300 0.088 0.000 0.976 92 V CB 1.509 33.360 31.823 0.047 0.000 1.038 92 V HN 0.293 nan 8.190 nan 0.000 0.446 93 G N 3.353 112.202 108.800 0.081 0.000 2.198 93 G HA2 -0.046 3.914 3.960 0.000 0.000 0.280 93 G HA3 -0.046 3.914 3.960 0.000 0.000 0.280 93 G C 0.270 175.221 174.900 0.086 0.000 0.954 93 G CA 0.433 45.583 45.100 0.083 0.000 1.281 93 G HN 0.853 nan 8.290 nan 0.000 0.373 94 Q N 2.695 122.557 119.800 0.103 0.000 2.526 94 Q HA 0.187 4.527 4.340 0.000 0.000 0.353 94 Q C 0.480 176.520 176.000 0.066 0.000 0.977 94 Q CA -0.463 55.406 55.803 0.111 0.000 1.027 94 Q CB -0.122 28.707 28.738 0.152 0.000 1.272 94 Q HN 0.485 nan 8.270 nan 0.000 0.420 95 S N 1.127 116.859 115.700 0.054 0.000 3.566 95 S HA -0.128 4.342 4.470 0.000 0.000 0.426 95 S C 0.051 174.660 174.600 0.014 0.000 1.154 95 S CA 0.665 58.886 58.200 0.034 0.000 0.946 95 S CB -0.196 63.020 63.200 0.027 0.000 0.666 95 S HN 0.425 nan 8.310 nan 0.000 0.494 96 I N 2.858 123.427 120.570 -0.003 0.000 2.378 96 I HA 0.308 4.478 4.170 0.000 0.000 0.291 96 I C 0.526 176.618 176.117 -0.042 0.000 0.992 96 I CA -0.479 60.798 61.300 -0.038 0.000 1.154 96 I CB 1.868 39.822 38.000 -0.078 0.000 1.315 96 I HN 0.388 nan 8.210 nan 0.000 0.448 97 S N 3.013 118.687 115.700 -0.043 0.000 2.655 97 S HA 0.123 4.593 4.470 0.000 0.000 0.265 97 S C 1.353 175.924 174.600 -0.047 0.000 1.240 97 S CA -0.724 57.458 58.200 -0.030 0.000 0.986 97 S CB 1.732 64.922 63.200 -0.017 0.000 0.985 97 S HN 0.624 nan 8.310 nan 0.000 0.562 98 V N 0.051 119.968 119.914 0.006 0.000 3.241 98 V HA -0.131 3.989 4.120 0.000 0.000 0.269 98 V C 1.800 177.911 176.094 0.028 0.000 1.151 98 V CA 1.762 64.108 62.300 0.077 0.000 1.158 98 V CB -1.677 30.244 31.823 0.163 0.000 0.764 98 V HN 0.977 nan 8.190 nan 0.000 0.508 99 E N 0.779 120.966 120.200 -0.022 0.000 2.233 99 E HA -0.345 4.005 4.350 0.000 0.000 0.210 99 E C 2.120 178.656 176.600 -0.106 0.000 1.046 99 E CA 2.134 58.510 56.400 -0.041 0.000 0.844 99 E CB -0.782 28.889 29.700 -0.050 0.000 0.741 99 E HN 0.524 nan 8.360 nan 0.000 0.465 100 L N 0.808 121.881 121.223 -0.249 0.000 2.030 100 L HA -0.201 4.139 4.340 0.000 0.000 0.222 100 L C 1.189 177.815 176.870 -0.407 0.000 1.082 100 L CA 1.928 56.503 54.840 -0.441 0.000 0.785 100 L CB -0.833 40.746 42.059 -0.800 0.000 0.895 100 L HN 0.207 nan 8.230 nan 0.000 0.439 101 F N 0.072 119.989 119.950 -0.055 0.000 2.651 101 F HA 0.191 4.718 4.527 0.000 0.000 0.369 101 F C 1.417 177.196 175.800 -0.035 0.000 1.187 101 F CA -0.125 57.847 58.000 -0.047 0.000 1.335 101 F CB -0.726 38.245 39.000 -0.048 0.000 1.707 101 F HN 0.099 nan 8.300 nan 0.000 0.637 102 A N 0.746 123.600 122.820 0.057 0.000 1.935 102 A HA -0.086 4.234 4.320 0.000 0.000 0.211 102 A C 1.977 179.589 177.584 0.047 0.000 1.388 102 A CA 1.063 53.123 52.037 0.038 0.000 0.600 102 A CB -0.470 18.531 19.000 0.000 0.000 1.011 102 A HN 0.363 nan 8.150 nan 0.000 0.481 103 D N -0.091 120.326 120.400 0.028 0.000 2.371 103 D HA 0.050 4.690 4.640 0.000 0.000 0.221 103 D C 0.202 176.527 176.300 0.041 0.000 0.986 103 D CA 0.228 54.244 54.000 0.026 0.000 0.899 103 D CB -0.245 40.562 40.800 0.012 0.000 0.902 103 D HN 0.055 nan 8.370 nan 0.000 0.530 104 V N 1.701 121.658 119.914 0.073 0.000 2.450 104 V HA -0.041 4.079 4.120 0.000 0.000 0.281 104 V C 1.298 177.440 176.094 0.080 0.000 1.019 104 V CA 0.706 63.068 62.300 0.103 0.000 1.062 104 V CB 0.699 32.652 31.823 0.216 0.000 0.979 104 V HN -0.003 nan 8.190 nan 0.000 0.477 105 K N 3.439 123.863 120.400 0.040 0.000 2.413 105 K HA 0.207 4.527 4.320 0.000 0.000 0.204 105 K C 0.725 177.321 176.600 -0.007 0.000 1.041 105 K CA -0.347 55.945 56.287 0.008 0.000 1.082 105 K CB 0.861 33.363 32.500 0.004 0.000 0.871 105 K HN 0.417 nan 8.250 nan 0.000 0.535 106 K N 0.746 121.150 120.400 0.007 0.000 2.074 106 K HA 0.185 4.505 4.320 0.000 0.000 0.214 106 K C 0.038 176.622 176.600 -0.027 0.000 1.029 106 K CA 0.067 56.353 56.287 -0.002 0.000 0.966 106 K CB 0.080 32.590 32.500 0.018 0.000 0.945 106 K HN -0.155 nan 8.250 nan 0.000 0.453 107 V N 1.603 121.509 119.914 -0.014 0.000 3.345 107 V HA -0.186 3.934 4.120 0.000 0.000 0.481 107 V C -0.241 175.830 176.094 -0.037 0.000 0.682 107 V CA 0.381 62.648 62.300 -0.055 0.000 2.024 107 V CB -0.129 31.589 31.823 -0.176 0.000 2.475 107 V HN 0.572 nan 8.190 nan 0.000 0.501 108 D N 2.466 122.860 120.400 -0.010 0.000 2.355 108 D HA 0.266 4.906 4.640 0.000 0.000 0.233 108 D C 0.717 177.009 176.300 -0.012 0.000 0.997 108 D CA 1.693 55.694 54.000 0.002 0.000 0.920 108 D CB 0.232 41.052 40.800 0.033 0.000 1.063 108 D HN 1.008 nan 8.370 nan 0.000 0.465 109 V N 1.381 121.291 119.914 -0.006 0.000 3.699 109 V HA -0.177 3.943 4.120 0.000 0.000 0.464 109 V C -0.327 175.768 176.094 0.001 0.000 0.681 109 V CA 0.217 62.508 62.300 -0.015 0.000 1.940 109 V CB -1.726 30.068 31.823 -0.049 0.000 2.368 109 V HN 0.150 nan 8.190 nan 0.000 0.496 110 T N 3.963 118.530 114.554 0.022 0.000 2.928 110 T HA 0.838 5.188 4.350 0.000 0.000 0.284 110 T C 0.580 175.289 174.700 0.015 0.000 1.008 110 T CA 0.168 62.281 62.100 0.021 0.000 1.057 110 T CB 2.020 70.910 68.868 0.037 0.000 1.018 110 T HN 1.366 nan 8.240 nan 0.000 0.493 111 G N 0.553 109.359 108.800 0.011 0.000 2.687 111 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 111 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 111 G C 0.063 174.970 174.900 0.013 0.000 1.420 111 G CA -0.595 44.511 45.100 0.011 0.000 0.796 111 G HN 0.590 nan 8.290 nan 0.000 0.485 112 T N -0.406 114.157 114.554 0.015 0.000 4.160 112 T HA 0.569 4.919 4.350 0.000 0.000 0.200 112 T C 0.598 175.292 174.700 -0.010 0.000 0.730 112 T CA 1.052 63.157 62.100 0.009 0.000 2.369 112 T CB -0.132 68.747 68.868 0.019 0.000 2.049 112 T HN 1.127 nan 8.240 nan 0.000 0.309 113 S N -0.566 115.125 115.700 -0.015 0.000 2.633 113 S HA 0.313 4.783 4.470 0.000 0.000 0.271 113 S C -1.911 172.670 174.600 -0.031 0.000 1.112 113 S CA -1.029 57.154 58.200 -0.030 0.000 0.828 113 S CB 0.532 63.705 63.200 -0.045 0.000 1.086 113 S HN 0.620 nan 8.310 nan 0.000 0.461 114 K N 0.869 121.245 120.400 -0.041 0.000 2.440 114 K HA 0.343 4.663 4.320 0.000 0.000 0.270 114 K C 0.619 177.191 176.600 -0.048 0.000 0.980 114 K CA 0.216 56.479 56.287 -0.040 0.000 0.953 114 K CB -0.267 32.203 32.500 -0.050 0.000 0.925 114 K HN 0.637 nan 8.250 nan 0.000 0.497 115 G N 2.348 111.127 108.800 -0.034 0.000 3.964 115 G HA2 0.044 4.004 3.960 0.000 0.000 0.289 115 G HA3 0.044 4.004 3.960 0.000 0.000 0.289 115 G C 0.438 175.317 174.900 -0.036 0.000 1.176 115 G CA -0.638 44.442 45.100 -0.033 0.000 1.553 115 G HN 0.474 nan 8.290 nan 0.000 0.588 116 K N 1.022 121.370 120.400 -0.087 0.000 2.031 116 K HA 0.121 4.441 4.320 0.000 0.000 0.205 116 K C 1.641 178.141 176.600 -0.166 0.000 1.049 116 K CA 0.917 57.132 56.287 -0.120 0.000 0.939 116 K CB -0.421 31.948 32.500 -0.218 0.000 0.717 116 K HN 0.752 nan 8.250 nan 0.000 0.438 117 G N 0.735 109.393 108.800 -0.237 0.000 2.855 117 G HA2 -0.282 3.678 3.960 0.000 0.000 0.352 117 G HA3 -0.282 3.678 3.960 0.000 0.000 0.352 117 G C 0.551 175.204 174.900 -0.412 0.000 1.415 117 G CA 0.539 45.542 45.100 -0.162 0.000 0.871 117 G HN 0.353 nan 8.290 nan 0.000 0.543 118 F N -2.991 116.945 119.950 -0.024 0.000 2.585 118 F HA -0.072 4.455 4.527 0.000 0.000 0.662 118 F C 2.374 178.159 175.800 -0.025 0.000 0.487 118 F CA 3.848 61.837 58.000 -0.019 0.000 0.675 118 F CB -1.409 37.582 39.000 -0.015 0.000 1.591 118 F HN 2.832 nan 8.300 nan 0.000 0.259 119 A N 0.470 122.709 122.820 -0.967 0.000 1.355 119 A HA 0.314 4.634 4.320 0.000 0.000 0.288 119 A C 2.129 179.733 177.584 0.034 0.000 2.130 119 A CA 2.374 54.067 52.037 -0.573 0.000 1.089 119 A CB -2.398 16.457 19.000 -0.243 0.000 1.467 119 A HN 3.376 nan 8.150 nan 0.000 0.720 120 G N -1.166 107.795 108.800 0.269 0.000 2.915 120 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 120 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 120 G C 0.304 175.285 174.900 0.135 0.000 1.414 120 G CA 0.693 45.948 45.100 0.260 0.000 1.053 120 G HN 2.354 nan 8.290 nan 0.000 0.598 121 T N 0.688 115.313 114.554 0.119 0.000 2.625 121 T HA 0.444 4.794 4.350 0.000 0.000 0.357 121 T C 2.049 176.787 174.700 0.063 0.000 1.053 121 T CA 1.292 63.426 62.100 0.056 0.000 1.037 121 T CB 0.419 69.361 68.868 0.123 0.000 1.123 121 T HN 2.167 nan 8.240 nan 0.000 0.520 122 V N -0.604 119.348 119.914 0.065 0.000 0.654 122 V HA -0.391 3.729 4.120 0.000 0.000 0.092 122 V C 2.078 178.196 176.094 0.039 0.000 1.273 122 V CA 2.270 64.638 62.300 0.113 0.000 3.214 122 V CB -1.749 30.154 31.823 0.134 0.000 0.444 122 V HN 0.993 nan 8.190 nan 0.000 0.438 123 K N 0.102 120.528 120.400 0.044 0.000 2.218 123 K HA -0.222 4.098 4.320 0.000 0.000 0.205 123 K C 2.173 178.700 176.600 -0.121 0.000 1.046 123 K CA 2.266 58.556 56.287 0.004 0.000 0.933 123 K CB -0.057 32.495 32.500 0.087 0.000 0.728 123 K HN 0.597 nan 8.250 nan 0.000 0.454 124 R N -1.042 119.342 120.500 -0.195 0.000 2.033 124 R HA -0.030 4.310 4.340 0.000 0.000 0.219 124 R C 1.157 177.141 176.300 -0.525 0.000 1.223 124 R CA 1.254 57.085 56.100 -0.448 0.000 0.971 124 R CB -0.210 29.773 30.300 -0.528 0.000 0.855 124 R HN 0.230 nan 8.270 nan 0.000 0.452 125 W N 1.017 122.143 121.300 -0.291 0.000 3.316 125 W HA 0.307 4.967 4.660 0.000 0.000 0.327 125 W C -0.500 175.903 176.519 -0.194 0.000 1.232 125 W CA -0.321 56.806 57.345 -0.363 0.000 1.805 125 W CB 0.181 29.166 29.460 -0.790 0.000 1.090 125 W HN 0.350 nan 8.180 nan 0.000 0.654 126 N N 0.162 118.913 118.700 0.085 0.000 2.726 126 N HA -0.210 4.530 4.740 0.000 0.000 0.253 126 N C -0.958 174.824 175.510 0.453 0.000 1.059 126 N CA 0.073 53.246 53.050 0.205 0.000 0.701 126 N CB -1.584 37.014 38.487 0.184 0.000 0.899 126 N HN 0.145 nan 8.380 nan 0.000 0.548 127 F N 1.070 121.099 119.950 0.132 0.000 2.405 127 F HA 0.310 4.837 4.527 0.000 0.000 0.355 127 F C 1.331 177.181 175.800 0.082 0.000 1.121 127 F CA -1.331 56.734 58.000 0.108 0.000 1.112 127 F CB 0.777 39.849 39.000 0.120 0.000 1.126 127 F HN -0.123 nan 8.300 nan 0.000 0.481 128 R N 2.400 123.011 120.500 0.186 0.000 2.538 128 R HA 0.039 4.379 4.340 0.000 0.000 0.282 128 R C 0.029 176.393 176.300 0.107 0.000 1.009 128 R CA 0.014 56.179 56.100 0.109 0.000 1.063 128 R CB -0.048 30.280 30.300 0.046 0.000 0.945 128 R HN 0.548 nan 8.270 nan 0.000 0.414 129 T N 3.649 118.267 114.554 0.107 0.000 2.946 129 T HA -0.045 4.305 4.350 0.000 0.000 0.312 129 T C 0.753 175.497 174.700 0.073 0.000 1.066 129 T CA -0.007 62.157 62.100 0.107 0.000 1.138 129 T CB 0.454 69.387 68.868 0.108 0.000 1.014 129 T HN 0.359 nan 8.240 nan 0.000 0.544 130 Q N 1.851 121.688 119.800 0.061 0.000 2.417 130 Q HA 0.109 4.449 4.340 0.000 0.000 0.241 130 Q C 0.140 176.148 176.000 0.013 0.000 1.008 130 Q CA -0.793 55.019 55.803 0.014 0.000 0.901 130 Q CB 0.384 29.108 28.738 -0.023 0.000 1.259 130 Q HN 0.699 nan 8.270 nan 0.000 0.489 131 D N 0.331 120.736 120.400 0.009 0.000 2.581 131 D HA -0.052 4.588 4.640 0.000 0.000 0.238 131 D C 0.220 176.517 176.300 -0.005 0.000 1.145 131 D CA 0.323 54.343 54.000 0.033 0.000 0.866 131 D CB 0.682 41.523 40.800 0.069 0.000 1.151 131 D HN 0.582 nan 8.370 nan 0.000 0.500 132 A N 2.523 125.378 122.820 0.058 0.000 1.975 132 A HA 0.013 4.333 4.320 0.000 0.000 0.215 132 A C 1.513 179.152 177.584 0.092 0.000 1.170 132 A CA 1.144 53.279 52.037 0.164 0.000 0.656 132 A CB -0.018 19.123 19.000 0.235 0.000 0.821 132 A HN 0.621 nan 8.150 nan 0.000 0.449 133 T N -2.615 111.938 114.554 -0.002 0.000 2.861 133 T HA 0.421 4.771 4.350 0.000 0.000 0.265 133 T C -0.436 174.241 174.700 -0.038 0.000 1.104 133 T CA -0.157 61.900 62.100 -0.072 0.000 0.987 133 T CB 0.130 68.879 68.868 -0.200 0.000 2.051 133 T HN 0.422 nan 8.240 nan 0.000 0.570 134 H N 0.277 119.351 119.070 0.007 0.000 2.631 134 H HA -0.178 4.378 4.556 0.000 0.000 0.322 134 H C 1.089 176.409 175.328 -0.013 0.000 1.035 134 H CA 1.412 57.458 56.048 -0.003 0.000 1.070 134 H CB -1.605 28.153 29.762 -0.006 0.000 1.622 134 H HN 1.201 nan 8.280 nan 0.000 0.373 135 G N 2.024 110.876 108.800 0.087 0.000 2.601 135 G HA2 -0.430 3.530 3.960 0.000 0.000 0.306 135 G HA3 -0.430 3.530 3.960 0.000 0.000 0.306 135 G C 0.211 175.118 174.900 0.012 0.000 1.172 135 G CA 1.411 46.537 45.100 0.043 0.000 0.966 135 G HN 1.355 nan 8.290 nan 0.000 0.542 136 N N -0.970 117.723 118.700 -0.011 0.000 3.923 136 N HA 0.018 4.758 4.740 0.000 0.000 0.306 136 N C -0.666 174.804 175.510 -0.065 0.000 2.133 136 N CA 1.338 54.345 53.050 -0.072 0.000 2.838 136 N CB -0.480 37.911 38.487 -0.160 0.000 0.433 136 N HN 1.250 nan 8.380 nan 0.000 0.727 137 S N 4.463 120.131 115.700 -0.054 0.000 2.566 137 S HA 0.457 4.927 4.470 0.000 0.000 0.324 137 S C -0.311 174.285 174.600 -0.006 0.000 1.081 137 S CA -0.749 57.443 58.200 -0.014 0.000 1.105 137 S CB 1.066 64.266 63.200 0.001 0.000 0.981 137 S HN 0.663 nan 8.310 nan 0.000 0.464 138 L N 1.369 122.620 121.223 0.046 0.000 3.762 138 L HA -0.176 4.164 4.340 0.000 0.000 0.460 138 L C -0.147 176.769 176.870 0.076 0.000 1.255 138 L CA 0.664 55.564 54.840 0.099 0.000 0.783 138 L CB -3.374 38.725 42.059 0.066 0.000 1.600 138 L HN 0.697 nan 8.230 nan 0.000 0.862 139 S N -1.134 114.567 115.700 0.002 0.000 2.479 139 S HA 0.437 4.907 4.470 0.000 0.000 0.169 139 S C 0.710 175.226 174.600 -0.139 0.000 1.181 139 S CA -0.774 57.416 58.200 -0.017 0.000 1.169 139 S CB 0.682 63.855 63.200 -0.044 0.000 1.384 139 S HN 0.517 nan 8.310 nan 0.000 0.412 140 H N 1.495 120.588 119.070 0.038 0.000 2.326 140 H HA 0.246 4.802 4.556 0.000 0.000 0.272 140 H C 1.113 176.476 175.328 0.058 0.000 0.949 140 H CA -0.160 55.913 56.048 0.041 0.000 1.175 140 H CB 0.492 30.273 29.762 0.032 0.000 1.462 140 H HN 0.268 nan 8.280 nan 0.000 0.514 141 R N 2.046 122.679 120.500 0.221 0.000 2.359 141 R HA 0.147 4.487 4.340 0.000 0.000 0.231 141 R C 0.516 176.909 176.300 0.155 0.000 0.913 141 R CA -0.048 56.148 56.100 0.161 0.000 1.075 141 R CB 0.708 31.078 30.300 0.117 0.000 1.087 141 R HN 0.047 nan 8.270 nan 0.000 0.515 142 V N -1.405 118.594 119.914 0.143 0.000 2.785 142 V HA 0.290 4.410 4.120 0.000 0.000 0.300 142 V C -1.702 174.483 176.094 0.151 0.000 1.062 142 V CA -1.586 60.791 62.300 0.130 0.000 1.029 142 V CB 1.493 33.373 31.823 0.096 0.000 1.024 142 V HN -0.113 nan 8.190 nan 0.000 0.477 143 P HA 0.180 nan 4.420 nan 0.000 0.214 143 P C 0.796 178.154 177.300 0.098 0.000 1.162 143 P CA 1.579 64.802 63.100 0.206 0.000 0.874 143 P CB -0.467 31.358 31.700 0.208 0.000 0.784 144 G N -0.020 108.821 108.800 0.069 0.000 3.068 144 G HA2 -0.084 3.876 3.960 0.000 0.000 0.685 144 G HA3 -0.084 3.876 3.960 0.000 0.000 0.685 144 G C -0.083 174.827 174.900 0.016 0.000 1.142 144 G CA -0.204 44.915 45.100 0.031 0.000 0.977 144 G HN 0.393 nan 8.290 nan 0.000 0.567 145 S N -0.435 115.272 115.700 0.011 0.000 3.583 145 S HA -0.211 4.259 4.470 0.000 0.000 0.398 145 S C 1.394 176.003 174.600 0.015 0.000 0.769 145 S CA 1.372 59.575 58.200 0.005 0.000 1.331 145 S CB -1.115 62.079 63.200 -0.010 0.000 1.457 145 S HN 2.095 nan 8.310 nan 0.000 0.608 146 I N 1.913 122.497 120.570 0.024 0.000 3.956 146 I HA 0.574 4.744 4.170 0.000 0.000 0.333 146 I C 0.997 177.134 176.117 0.034 0.000 1.302 146 I CA 0.197 61.520 61.300 0.037 0.000 1.122 146 I CB 0.178 38.202 38.000 0.040 0.000 1.013 146 I HN 0.575 nan 8.210 nan 0.000 0.405 147 G N 1.169 109.981 108.800 0.021 0.000 2.827 147 G HA2 0.404 4.364 3.960 0.000 0.000 0.202 147 G HA3 0.404 4.364 3.960 0.000 0.000 0.202 147 G C -0.376 174.535 174.900 0.017 0.000 1.185 147 G CA 0.417 45.527 45.100 0.015 0.000 0.920 147 G HN 0.182 nan 8.290 nan 0.000 0.550 148 Q N -0.939 118.862 119.800 0.001 0.000 1.898 148 Q HA 0.322 4.662 4.340 0.000 0.000 0.153 148 Q C -0.224 175.770 176.000 -0.010 0.000 0.491 148 Q CA 0.210 56.016 55.803 0.004 0.000 0.755 148 Q CB 0.794 29.546 28.738 0.022 0.000 0.957 148 Q HN 0.568 nan 8.270 nan 0.000 0.334 149 N N -0.636 118.054 118.700 -0.017 0.000 3.049 149 N HA 0.084 4.824 4.740 0.000 0.000 0.244 149 N C -0.234 175.260 175.510 -0.027 0.000 1.203 149 N CA 0.710 53.748 53.050 -0.021 0.000 0.945 149 N CB 1.421 39.901 38.487 -0.012 0.000 1.616 149 N HN 0.386 nan 8.380 nan 0.000 0.505 150 Q N 0.388 120.170 119.800 -0.030 0.000 2.368 150 Q HA -0.389 3.951 4.340 0.000 0.000 0.380 150 Q C 0.853 176.830 176.000 -0.037 0.000 1.876 150 Q CA 3.845 59.630 55.803 -0.030 0.000 0.834 150 Q CB -1.887 26.839 28.738 -0.019 0.000 1.314 150 Q HN 0.801 nan 8.270 nan 0.000 0.893 151 T N 1.460 115.999 114.554 -0.025 0.000 2.531 151 T HA -0.220 4.130 4.350 0.000 0.000 0.261 151 T C -0.886 173.786 174.700 -0.047 0.000 1.141 151 T CA 2.521 64.608 62.100 -0.021 0.000 1.176 151 T CB -1.296 67.571 68.868 -0.001 0.000 0.863 151 T HN 0.576 nan 8.240 nan 0.000 0.424 152 P HA 0.076 nan 4.420 nan 0.000 0.212 152 P C 1.204 178.406 177.300 -0.162 0.000 1.180 152 P CA 1.687 64.680 63.100 -0.179 0.000 0.906 152 P CB -0.453 31.074 31.700 -0.288 0.000 0.782 153 G N -0.287 108.436 108.800 -0.129 0.000 2.153 153 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 153 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 153 G C -0.044 174.780 174.900 -0.127 0.000 0.994 153 G CA 0.693 45.733 45.100 -0.100 0.000 0.698 153 G HN 0.684 nan 8.290 nan 0.000 0.521 154 K N -2.090 118.191 120.400 -0.197 0.000 2.587 154 K HA 0.671 4.991 4.320 0.000 0.000 0.276 154 K C -0.859 175.569 176.600 -0.287 0.000 0.956 154 K CA -1.219 54.939 56.287 -0.215 0.000 0.857 154 K CB 1.708 34.071 32.500 -0.228 0.000 1.431 154 K HN 0.249 nan 8.250 nan 0.000 0.420 155 V N 2.818 122.623 119.914 -0.182 0.000 2.406 155 V HA 0.277 4.397 4.120 0.000 0.000 0.272 155 V C -0.116 175.908 176.094 -0.117 0.000 1.043 155 V CA -0.502 61.721 62.300 -0.127 0.000 0.915 155 V CB -0.261 31.542 31.823 -0.033 0.000 0.988 155 V HN 0.556 nan 8.190 nan 0.000 0.466 156 F N 3.575 123.515 119.950 -0.017 0.000 2.628 156 F HA 0.106 4.633 4.527 0.000 0.000 0.346 156 F C 1.284 177.071 175.800 -0.022 0.000 1.188 156 F CA 0.166 58.154 58.000 -0.020 0.000 1.376 156 F CB 0.342 39.326 39.000 -0.027 0.000 1.104 156 F HN 0.314 nan 8.300 nan 0.000 0.616 157 K N 1.480 122.008 120.400 0.213 0.000 2.451 157 K HA 0.220 4.540 4.320 0.000 0.000 0.280 157 K C 0.811 177.457 176.600 0.077 0.000 1.020 157 K CA 0.832 57.183 56.287 0.108 0.000 1.008 157 K CB 0.101 32.651 32.500 0.083 0.000 0.917 157 K HN 0.898 nan 8.250 nan 0.000 0.478 158 G N 2.425 111.244 108.800 0.033 0.000 2.132 158 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 158 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 158 G C 0.093 174.940 174.900 -0.089 0.000 1.000 158 G CA -0.228 44.857 45.100 -0.025 0.000 0.693 158 G HN 0.442 nan 8.290 nan 0.000 0.515 159 K N 0.838 121.213 120.400 -0.042 0.000 2.350 159 K HA 0.224 4.544 4.320 0.000 0.000 0.279 159 K C 0.798 177.270 176.600 -0.214 0.000 1.027 159 K CA -0.067 56.171 56.287 -0.082 0.000 0.969 159 K CB 0.447 32.954 32.500 0.012 0.000 0.954 159 K HN 0.418 nan 8.250 nan 0.000 0.474 160 K N 4.121 124.267 120.400 -0.424 0.000 2.339 160 K HA 0.165 4.485 4.320 0.000 0.000 0.286 160 K C 0.484 176.912 176.600 -0.287 0.000 1.050 160 K CA 0.134 55.882 56.287 -0.899 0.000 0.956 160 K CB 0.295 31.704 32.500 -1.818 0.000 0.990 160 K HN 0.545 nan 8.250 nan 0.000 0.475 161 M N 0.204 119.803 119.600 -0.002 0.000 5.449 161 M HA 0.390 4.870 4.480 0.000 0.000 0.639 161 M C -1.055 175.342 176.300 0.161 0.000 2.404 161 M CA -0.520 54.844 55.300 0.106 0.000 0.303 161 M CB 0.878 33.524 32.600 0.077 0.000 1.632 161 M HN 0.629 nan 8.290 nan 0.000 0.685 162 A N -0.414 122.534 122.820 0.212 0.000 2.435 162 A HA 0.355 4.675 4.320 0.000 0.000 0.686 162 A C 0.358 178.005 177.584 0.104 0.000 0.138 162 A CA 0.334 52.452 52.037 0.135 0.000 0.025 162 A CB -1.807 17.270 19.000 0.129 0.000 3.974 162 A HN 2.840 nan 8.150 nan 0.000 0.548 163 G N 0.509 109.337 108.800 0.045 0.000 2.944 163 G HA2 0.602 4.562 3.960 0.000 0.000 0.471 163 G HA3 0.602 4.562 3.960 0.000 0.000 0.471 163 G C -0.371 174.490 174.900 -0.064 0.000 1.388 163 G CA 0.643 45.755 45.100 0.020 0.000 1.087 163 G HN 2.644 nan 8.290 nan 0.000 0.596 164 Q N 0.142 119.889 119.800 -0.088 0.000 2.473 164 Q HA -0.104 4.236 4.340 0.000 0.000 0.226 164 Q C 0.546 176.423 176.000 -0.205 0.000 1.287 164 Q CA 2.103 57.820 55.803 -0.144 0.000 0.795 164 Q CB -0.557 28.137 28.738 -0.073 0.000 0.896 164 Q HN 1.596 nan 8.270 nan 0.000 0.306 165 M N 1.900 121.305 119.600 -0.324 0.000 2.753 165 M HA 0.865 5.345 4.480 0.000 0.000 0.299 165 M C 0.723 176.861 176.300 -0.269 0.000 1.219 165 M CA 0.052 55.157 55.300 -0.324 0.000 0.900 165 M CB 1.384 33.733 32.600 -0.419 0.000 1.628 165 M HN 0.800 nan 8.290 nan 0.000 0.502 166 G N 1.550 110.216 108.800 -0.224 0.000 2.916 166 G HA2 -0.259 3.701 3.960 0.000 0.000 0.533 166 G HA3 -0.259 3.701 3.960 0.000 0.000 0.533 166 G C -0.117 174.711 174.900 -0.120 0.000 1.516 166 G CA 0.194 45.199 45.100 -0.159 0.000 0.944 166 G HN 1.731 nan 8.290 nan 0.000 0.555 167 N N -1.257 117.394 118.700 -0.083 0.000 2.816 167 N HA -0.140 4.600 4.740 0.000 0.000 0.247 167 N C 0.665 176.144 175.510 -0.051 0.000 1.100 167 N CA 2.467 55.483 53.050 -0.057 0.000 0.687 167 N CB -0.901 37.553 38.487 -0.054 0.000 1.003 167 N HN 1.109 nan 8.380 nan 0.000 0.554 168 E N -0.714 119.454 120.200 -0.053 0.000 4.092 168 E HA 0.582 4.932 4.350 0.000 0.000 0.295 168 E C 1.105 177.688 176.600 -0.028 0.000 0.821 168 E CA -0.388 55.984 56.400 -0.046 0.000 1.543 168 E CB 0.668 30.330 29.700 -0.063 0.000 2.143 168 E HN 0.238 nan 8.360 nan 0.000 0.465 169 R N -0.527 119.956 120.500 -0.028 0.000 2.719 169 R HA 0.442 4.782 4.340 0.000 0.000 0.102 169 R C -0.929 175.361 176.300 -0.017 0.000 1.083 169 R CA 0.295 56.386 56.100 -0.014 0.000 0.894 169 R CB 0.578 30.873 30.300 -0.008 0.000 0.769 169 R HN 0.579 nan 8.270 nan 0.000 0.373 170 V N 0.763 120.669 119.914 -0.014 0.000 3.656 170 V HA -0.216 3.904 4.120 0.000 0.000 0.521 170 V C -0.262 175.827 176.094 -0.009 0.000 0.682 170 V CA 0.812 63.104 62.300 -0.013 0.000 2.078 170 V CB -2.081 29.727 31.823 -0.024 0.000 2.490 170 V HN 0.928 nan 8.190 nan 0.000 0.514 171 T N 1.356 115.908 114.554 -0.004 0.000 2.973 171 T HA 0.826 5.176 4.350 0.000 0.000 0.308 171 T C 0.610 175.305 174.700 -0.008 0.000 1.177 171 T CA 0.112 62.211 62.100 -0.001 0.000 0.938 171 T CB 1.634 70.506 68.868 0.007 0.000 1.791 171 T HN 1.928 nan 8.240 nan 0.000 0.581 172 V N 0.147 120.056 119.914 -0.009 0.000 3.415 172 V HA 0.237 4.357 4.120 0.000 0.000 0.315 172 V C 0.537 176.623 176.094 -0.013 0.000 1.516 172 V CA -0.622 61.670 62.300 -0.015 0.000 1.122 172 V CB -0.801 31.009 31.823 -0.023 0.000 0.988 172 V HN 0.885 nan 8.190 nan 0.000 0.474 173 Q N 0.659 120.455 119.800 -0.006 0.000 1.473 173 Q HA -0.368 3.972 4.340 0.000 0.000 0.398 173 Q C 1.788 177.783 176.000 -0.008 0.000 0.949 173 Q CA 1.654 57.456 55.803 -0.003 0.000 0.671 173 Q CB -1.578 27.159 28.738 -0.001 0.000 4.486 173 Q HN 0.471 nan 8.270 nan 0.000 0.628 174 S N 0.730 116.426 115.700 -0.007 0.000 2.408 174 S HA -0.241 4.229 4.470 0.000 0.000 0.241 174 S C 1.577 176.165 174.600 -0.019 0.000 1.080 174 S CA 1.618 59.812 58.200 -0.010 0.000 1.109 174 S CB -0.465 62.730 63.200 -0.008 0.000 0.966 174 S HN 0.343 nan 8.310 nan 0.000 0.449 175 L N 0.106 121.313 121.223 -0.026 0.000 6.859 175 L HA -0.316 4.024 4.340 0.000 0.000 0.060 175 L C -0.092 176.754 176.870 -0.040 0.000 1.442 175 L CA 1.552 56.370 54.840 -0.038 0.000 1.727 175 L CB -0.168 41.859 42.059 -0.052 0.000 2.650 175 L HN 0.472 nan 8.230 nan 0.000 1.052 176 D N -1.278 119.089 120.400 -0.055 0.000 2.334 176 D HA 0.341 4.981 4.640 0.000 0.000 0.182 176 D C -0.998 175.260 176.300 -0.069 0.000 1.157 176 D CA 0.238 54.207 54.000 -0.052 0.000 0.807 176 D CB 1.036 41.812 40.800 -0.039 0.000 2.649 176 D HN 0.533 nan 8.370 nan 0.000 0.494 177 V N 1.113 120.982 119.914 -0.074 0.000 2.837 177 V HA 0.776 4.896 4.120 0.000 0.000 0.310 177 V C 0.243 176.303 176.094 -0.057 0.000 1.059 177 V CA -0.220 62.028 62.300 -0.088 0.000 1.004 177 V CB 1.573 33.325 31.823 -0.117 0.000 1.045 177 V HN 0.385 nan 8.190 nan 0.000 0.465 178 V N 2.418 122.298 119.914 -0.057 0.000 3.097 178 V HA 0.401 4.521 4.120 0.000 0.000 0.223 178 V C 1.026 177.104 176.094 -0.028 0.000 1.199 178 V CA 0.266 62.542 62.300 -0.039 0.000 1.260 178 V CB 0.133 31.931 31.823 -0.043 0.000 1.155 178 V HN 0.904 nan 8.190 nan 0.000 0.509 179 R N -0.228 120.253 120.500 -0.032 0.000 2.778 179 R HA 0.753 5.093 4.340 0.000 0.000 0.277 179 R C -1.676 174.614 176.300 -0.016 0.000 0.977 179 R CA -0.434 55.655 56.100 -0.018 0.000 0.950 179 R CB 2.520 32.811 30.300 -0.015 0.000 1.165 179 R HN 0.171 nan 8.270 nan 0.000 0.474 180 V N 1.837 121.754 119.914 0.005 0.000 2.569 180 V HA 0.286 4.406 4.120 0.000 0.000 0.301 180 V C -1.172 174.937 176.094 0.025 0.000 1.044 180 V CA -0.869 61.446 62.300 0.025 0.000 0.874 180 V CB 2.048 33.912 31.823 0.067 0.000 1.002 180 V HN 0.732 nan 8.190 nan 0.000 0.424 181 D N 4.040 124.453 120.400 0.022 0.000 2.378 181 D HA 0.372 5.012 4.640 0.000 0.000 0.265 181 D C 0.785 177.095 176.300 0.018 0.000 1.229 181 D CA -0.263 53.746 54.000 0.016 0.000 0.914 181 D CB 2.001 42.805 40.800 0.007 0.000 1.140 181 D HN 0.649 nan 8.370 nan 0.000 0.516 182 A N 1.563 124.395 122.820 0.019 0.000 2.264 182 A HA -0.078 4.242 4.320 0.000 0.000 0.207 182 A C 1.526 179.115 177.584 0.008 0.000 1.196 182 A CA 0.910 52.955 52.037 0.013 0.000 0.778 182 A CB 0.039 19.044 19.000 0.009 0.000 0.779 182 A HN 0.238 nan 8.150 nan 0.000 0.483 183 E N 0.320 120.525 120.200 0.007 0.000 2.057 183 E HA -0.033 4.317 4.350 0.000 0.000 0.190 183 E C 1.363 177.965 176.600 0.004 0.000 0.969 183 E CA 1.288 57.691 56.400 0.005 0.000 0.812 183 E CB -0.034 29.668 29.700 0.004 0.000 0.777 183 E HN 0.761 nan 8.360 nan 0.000 0.455 184 R N 0.369 120.871 120.500 0.004 0.000 2.776 184 R HA 0.370 4.710 4.340 0.000 0.000 0.391 184 R C -0.601 175.700 176.300 0.001 0.000 1.116 184 R CA -0.541 55.561 56.100 0.002 0.000 1.056 184 R CB -0.307 29.994 30.300 0.001 0.000 1.369 184 R HN -0.158 nan 8.270 nan 0.000 0.590 185 N N 0.625 119.328 118.700 0.004 0.000 2.727 185 N HA -0.169 4.571 4.740 0.000 0.000 0.251 185 N C -1.445 174.066 175.510 0.002 0.000 1.040 185 N CA 0.775 53.828 53.050 0.005 0.000 0.712 185 N CB -0.804 37.683 38.487 0.001 0.000 0.912 185 N HN 0.328 nan 8.380 nan 0.000 0.545 186 L N 0.534 121.760 121.223 0.004 0.000 2.409 186 L HA 0.632 4.972 4.340 0.000 0.000 0.272 186 L C -0.631 176.235 176.870 -0.007 0.000 0.980 186 L CA -0.751 54.085 54.840 -0.006 0.000 0.826 186 L CB 1.873 43.927 42.059 -0.010 0.000 1.268 186 L HN 0.249 nan 8.230 nan 0.000 0.407 187 L N 4.701 125.903 121.223 -0.034 0.000 2.362 187 L HA 0.678 5.018 4.340 0.000 0.000 0.275 187 L C -1.549 175.266 176.870 -0.093 0.000 0.998 187 L CA -0.254 54.540 54.840 -0.076 0.000 0.820 187 L CB 1.608 43.576 42.059 -0.153 0.000 1.270 187 L HN 0.433 nan 8.230 nan 0.000 0.415 188 L N 5.772 126.940 121.223 -0.092 0.000 2.329 188 L HA 0.769 5.109 4.340 0.000 0.000 0.279 188 L C -0.894 175.913 176.870 -0.105 0.000 1.014 188 L CA -1.084 53.705 54.840 -0.085 0.000 0.814 188 L CB 1.985 44.008 42.059 -0.061 0.000 1.257 188 L HN 0.521 nan 8.230 nan 0.000 0.424 189 V N 0.425 120.278 119.914 -0.100 0.000 2.638 189 V HA 0.412 4.532 4.120 0.000 0.000 0.306 189 V C -0.381 175.667 176.094 -0.078 0.000 1.052 189 V CA -1.092 61.148 62.300 -0.101 0.000 0.885 189 V CB 1.570 33.322 31.823 -0.119 0.000 0.999 189 V HN 0.745 nan 8.190 nan 0.000 0.424 190 K N 3.462 123.821 120.400 -0.069 0.000 2.338 190 K HA 0.635 4.955 4.320 0.000 0.000 0.290 190 K C 0.279 176.847 176.600 -0.054 0.000 1.069 190 K CA 1.059 57.310 56.287 -0.059 0.000 0.941 190 K CB -0.003 32.466 32.500 -0.051 0.000 1.023 190 K HN 1.786 nan 8.250 nan 0.000 0.477 191 G N 1.981 110.749 108.800 -0.053 0.000 2.355 191 G HA2 0.216 4.176 3.960 0.000 0.000 0.619 191 G HA3 0.216 4.176 3.960 0.000 0.000 0.619 191 G C -1.309 173.563 174.900 -0.046 0.000 1.337 191 G CA -0.613 44.459 45.100 -0.046 0.000 0.993 191 G HN 0.752 nan 8.290 nan 0.000 0.599 192 A N -0.832 121.964 122.820 -0.040 0.000 2.363 192 A HA 0.880 5.200 4.320 0.000 0.000 0.270 192 A C 0.636 178.197 177.584 -0.037 0.000 1.121 192 A CA 0.283 52.298 52.037 -0.038 0.000 0.800 192 A CB 0.935 19.916 19.000 -0.033 0.000 1.052 192 A HN 2.391 nan 8.150 nan 0.000 0.493 193 V N 1.492 121.383 119.914 -0.037 0.000 2.656 193 V HA 0.695 4.815 4.120 0.000 0.000 0.307 193 V C -2.224 173.851 176.094 -0.030 0.000 1.051 193 V CA -1.882 60.397 62.300 -0.035 0.000 0.893 193 V CB 1.352 33.151 31.823 -0.041 0.000 0.999 193 V HN 0.813 nan 8.190 nan 0.000 0.426 194 P HA 0.085 nan 4.420 nan 0.000 0.281 194 P C 1.003 178.291 177.300 -0.021 0.000 1.461 194 P CA 1.518 64.603 63.100 -0.026 0.000 0.967 194 P CB -0.484 31.201 31.700 -0.024 0.000 1.357 195 G N -0.584 108.205 108.800 -0.017 0.000 2.581 195 G HA2 0.087 4.047 3.960 0.000 0.000 0.291 195 G HA3 0.087 4.047 3.960 0.000 0.000 0.291 195 G C -0.348 174.544 174.900 -0.013 0.000 1.277 195 G CA 0.542 45.636 45.100 -0.010 0.000 0.959 195 G HN 1.037 nan 8.290 nan 0.000 0.554 196 A N -2.178 120.637 122.820 -0.008 0.000 2.626 196 A HA 0.725 5.045 4.320 0.000 0.000 0.293 196 A C 0.402 177.983 177.584 -0.005 0.000 1.111 196 A CA 0.990 53.022 52.037 -0.008 0.000 0.874 196 A CB 0.053 19.049 19.000 -0.007 0.000 1.451 196 A HN 2.368 nan 8.150 nan 0.000 0.396 197 T N 1.355 115.904 114.554 -0.009 0.000 2.817 197 T HA 0.033 4.383 4.350 0.000 0.000 0.463 197 T C 1.525 176.224 174.700 -0.002 0.000 0.778 197 T CA 2.413 64.509 62.100 -0.008 0.000 2.609 197 T CB -1.140 67.723 68.868 -0.008 0.000 1.527 197 T HN 2.444 nan 8.240 nan 0.000 0.470 198 G N 0.337 109.136 108.800 -0.001 0.000 3.675 198 G HA2 0.039 3.999 3.960 0.000 0.000 0.206 198 G HA3 0.039 3.999 3.960 0.000 0.000 0.206 198 G C 0.418 175.326 174.900 0.014 0.000 1.086 198 G CA 0.246 45.350 45.100 0.007 0.000 0.894 198 G HN 1.369 nan 8.290 nan 0.000 0.412 199 S N 1.058 116.767 115.700 0.015 0.000 2.589 199 S HA 0.400 4.870 4.470 0.000 0.000 0.256 199 S C -0.347 174.268 174.600 0.024 0.000 1.383 199 S CA 0.430 58.647 58.200 0.029 0.000 0.983 199 S CB 0.876 64.091 63.200 0.025 0.000 0.908 199 S HN 0.260 nan 8.310 nan 0.000 0.572 200 D N 0.475 120.903 120.400 0.047 0.000 2.225 200 D HA 0.581 5.221 4.640 0.000 0.000 0.249 200 D C -0.350 175.948 176.300 -0.005 0.000 1.052 200 D CA -0.201 53.807 54.000 0.014 0.000 0.909 200 D CB 0.996 41.839 40.800 0.071 0.000 1.186 200 D HN 0.493 nan 8.370 nan 0.000 0.431 201 L N 1.208 122.398 121.223 -0.056 0.000 2.381 201 L HA 0.503 4.843 4.340 0.000 0.000 0.268 201 L C -0.677 176.164 176.870 -0.049 0.000 0.997 201 L CA -1.103 53.715 54.840 -0.037 0.000 0.818 201 L CB 1.751 43.788 42.059 -0.037 0.000 1.310 201 L HN 0.110 nan 8.230 nan 0.000 0.416 202 I N 2.751 123.325 120.570 0.007 0.000 2.330 202 I HA 0.333 4.503 4.170 0.000 0.000 0.286 202 I C -0.121 176.065 176.117 0.114 0.000 1.025 202 I CA -0.286 61.063 61.300 0.082 0.000 1.197 202 I CB 1.578 39.639 38.000 0.101 0.000 1.358 202 I HN 0.214 nan 8.210 nan 0.000 0.467 203 V N 7.330 127.318 119.914 0.124 0.000 2.435 203 V HA 0.654 4.774 4.120 0.000 0.000 0.290 203 V C -0.528 175.662 176.094 0.159 0.000 1.030 203 V CA -0.259 62.080 62.300 0.064 0.000 0.881 203 V CB 1.430 33.205 31.823 -0.081 0.000 0.983 203 V HN 0.735 nan 8.190 nan 0.000 0.445 204 K N 7.500 127.979 120.400 0.131 0.000 2.525 204 K HA 0.510 4.830 4.320 0.000 0.000 0.254 204 K C -3.068 173.618 176.600 0.143 0.000 0.934 204 K CA -2.048 54.343 56.287 0.174 0.000 0.802 204 K CB 2.790 35.394 32.500 0.174 0.000 1.295 204 K HN 0.412 nan 8.250 nan 0.000 0.433 205 P HA -0.089 nan 4.420 nan 0.000 0.259 205 P C -0.422 176.921 177.300 0.071 0.000 1.163 205 P CA 0.257 63.437 63.100 0.133 0.000 0.760 205 P CB 0.175 31.943 31.700 0.113 0.000 0.762 206 A N 4.055 126.902 122.820 0.045 0.000 2.520 206 A HA 0.090 4.410 4.320 0.000 0.000 0.235 206 A C 1.583 179.183 177.584 0.028 0.000 1.065 206 A CA -0.132 51.921 52.037 0.028 0.000 0.764 206 A CB -0.133 18.874 19.000 0.012 0.000 1.002 206 A HN 0.408 nan 8.150 nan 0.000 0.502 207 V N 2.292 122.220 119.914 0.024 0.000 2.426 207 V HA -0.091 4.029 4.120 0.000 0.000 0.242 207 V C 2.349 178.452 176.094 0.015 0.000 1.036 207 V CA 2.033 64.347 62.300 0.022 0.000 1.044 207 V CB -0.884 30.952 31.823 0.021 0.000 0.688 207 V HN 0.919 nan 8.190 nan 0.000 0.462 208 K N 0.481 120.888 120.400 0.012 0.000 1.973 208 K HA 0.271 4.591 4.320 0.000 0.000 0.212 208 K C 0.653 177.258 176.600 0.008 0.000 1.047 208 K CA 1.379 57.671 56.287 0.009 0.000 0.937 208 K CB -0.306 32.197 32.500 0.006 0.000 0.721 208 K HN 0.657 nan 8.250 nan 0.000 0.440 209 A N 0.000 122.824 122.820 0.007 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.041 52.037 0.007 0.000 0.836 209 A CB 0.000 19.004 19.000 0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486