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 2xu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFEXXXXDNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.086 52.037 0.081 0.000 0.836 1 A CB 0.000 19.062 19.000 0.103 0.000 0.831 2 P HA 0.274 nan 4.420 nan 0.000 0.267 2 P C 0.473 177.855 177.300 0.136 0.000 1.201 2 P CA -0.162 62.978 63.100 0.066 0.000 0.775 2 P CB 0.502 32.194 31.700 -0.014 0.000 0.854 3 R N 0.198 120.748 120.500 0.083 0.000 2.189 3 R HA 0.033 4.377 4.340 0.007 0.000 0.218 3 R C 0.581 176.971 176.300 0.150 0.000 1.074 3 R CA 0.878 57.064 56.100 0.143 0.000 0.991 3 R CB 0.050 30.409 30.300 0.100 0.000 0.883 3 R HN 0.757 nan 8.270 nan 0.000 0.457 4 S N -1.490 114.143 115.700 -0.112 0.000 2.537 4 S HA 0.554 5.029 4.470 0.007 0.000 0.270 4 S C -0.888 173.326 174.600 -0.644 0.000 1.142 4 S CA -1.010 56.923 58.200 -0.444 0.000 0.870 4 S CB 2.539 65.574 63.200 -0.275 0.000 1.112 4 S HN -0.157 nan 8.310 nan 0.000 0.466 5 V N 1.566 120.937 119.914 -0.906 0.000 2.808 5 V HA 0.719 4.844 4.120 0.007 0.000 0.308 5 V C -1.613 174.127 176.094 -0.590 0.000 1.099 5 V CA -0.467 61.357 62.300 -0.793 0.000 0.920 5 V CB 2.112 33.416 31.823 -0.864 0.000 1.014 5 V HN 1.051 nan 8.190 nan 0.000 0.425 6 D N 2.185 122.245 120.400 -0.567 0.000 2.323 6 D HA 0.281 4.926 4.640 0.007 0.000 0.242 6 D C 0.084 176.173 176.300 -0.352 0.000 1.347 6 D CA -0.450 53.344 54.000 -0.343 0.000 0.988 6 D CB 0.955 41.627 40.800 -0.214 0.000 1.314 6 D HN 0.483 nan 8.370 nan 0.000 0.564 7 W N 2.469 123.699 121.300 -0.116 0.000 2.468 7 W HA -0.016 4.648 4.660 0.006 0.000 0.262 7 W C 2.107 178.597 176.519 -0.048 0.000 1.241 7 W CA 0.002 57.247 57.345 -0.167 0.000 1.232 7 W CB 0.103 29.404 29.460 -0.265 0.000 1.124 7 W HN 0.270 nan 8.180 nan 0.000 0.597 8 R N 0.577 121.160 120.500 0.138 0.000 2.096 8 R HA -0.159 4.185 4.340 0.007 0.000 0.235 8 R C 1.725 178.054 176.300 0.048 0.000 1.127 8 R CA 1.660 57.811 56.100 0.085 0.000 0.968 8 R CB -0.561 29.734 30.300 -0.007 0.000 0.861 8 R HN 0.334 nan 8.270 nan 0.000 0.440 9 E N 0.536 120.739 120.200 0.006 0.000 2.153 9 E HA -0.135 4.219 4.350 0.007 0.000 0.194 9 E C 1.329 177.966 176.600 0.061 0.000 0.988 9 E CA 0.844 57.243 56.400 -0.002 0.000 0.811 9 E CB 0.188 29.853 29.700 -0.059 0.000 0.746 9 E HN 0.166 nan 8.360 nan 0.000 0.466 10 K N -0.660 119.828 120.400 0.147 0.000 2.404 10 K HA 0.104 4.429 4.320 0.007 0.000 0.194 10 K C 0.954 177.749 176.600 0.325 0.000 1.023 10 K CA 0.686 57.160 56.287 0.312 0.000 1.094 10 K CB 1.083 33.883 32.500 0.499 0.000 0.841 10 K HN 0.235 nan 8.250 nan 0.000 0.523 11 G N 1.391 110.246 108.800 0.091 0.000 2.142 11 G HA2 -0.283 3.681 3.960 0.007 0.000 0.225 11 G HA3 -0.283 3.681 3.960 0.007 0.000 0.225 11 G C 0.270 174.700 174.900 -0.784 0.000 1.015 11 G CA -0.095 44.831 45.100 -0.290 0.000 0.716 11 G HN 0.290 nan 8.290 nan 0.000 0.508 12 Y N -0.600 119.427 120.300 -0.454 0.000 2.482 12 Y HA 0.417 4.971 4.550 0.008 0.000 0.270 12 Y C 1.333 177.140 175.900 -0.154 0.000 1.152 12 Y CA 0.367 58.264 58.100 -0.338 0.000 1.292 12 Y CB 0.887 39.350 38.460 0.006 0.000 1.070 12 Y HN 0.212 nan 8.280 nan 0.000 0.528 13 V N 0.877 120.814 119.914 0.039 0.000 2.483 13 V HA 0.264 4.389 4.120 0.007 0.000 0.297 13 V C 0.132 176.263 176.094 0.062 0.000 1.027 13 V CA -1.203 61.157 62.300 0.100 0.000 0.855 13 V CB 1.331 33.270 31.823 0.194 0.000 0.995 13 V HN 0.197 nan 8.190 nan 0.000 0.424 14 T N 3.819 118.411 114.554 0.064 0.000 2.828 14 T HA 0.452 4.806 4.350 0.007 0.000 0.290 14 T C -2.320 172.435 174.700 0.092 0.000 1.019 14 T CA -1.420 60.715 62.100 0.058 0.000 1.031 14 T CB 0.865 69.764 68.868 0.051 0.000 1.001 14 T HN 0.428 nan 8.240 nan 0.000 0.531 15 P HA 0.134 nan 4.420 nan 0.000 0.270 15 P C -0.384 176.972 177.300 0.094 0.000 1.221 15 P CA -0.511 62.650 63.100 0.102 0.000 0.788 15 P CB 0.205 31.952 31.700 0.078 0.000 0.904 16 V N 2.374 122.348 119.914 0.101 0.000 2.585 16 V HA 0.020 4.144 4.120 0.007 0.000 0.296 16 V C 0.851 176.957 176.094 0.020 0.000 1.035 16 V CA 0.641 62.966 62.300 0.041 0.000 1.084 16 V CB -0.241 31.616 31.823 0.056 0.000 0.953 16 V HN 0.462 nan 8.190 nan 0.000 0.483 17 K N 3.382 123.762 120.400 -0.032 0.000 2.245 17 K HA 0.488 4.812 4.320 0.007 0.000 0.234 17 K C -0.378 176.086 176.600 -0.227 0.000 1.021 17 K CA -0.971 55.282 56.287 -0.057 0.000 0.898 17 K CB 0.948 33.496 32.500 0.080 0.000 1.163 17 K HN 0.544 nan 8.250 nan 0.000 0.459 18 N N 1.645 120.185 118.700 -0.267 0.000 2.504 18 N HA 0.012 4.756 4.740 0.007 0.000 0.280 18 N C 0.052 175.352 175.510 -0.350 0.000 1.052 18 N CA -0.224 52.675 53.050 -0.252 0.000 0.887 18 N CB 1.472 39.929 38.487 -0.051 0.000 1.323 18 N HN 0.663 nan 8.380 nan 0.000 0.509 19 Q N 2.487 121.949 119.800 -0.563 0.000 2.369 19 Q HA 0.149 4.494 4.340 0.007 0.000 0.206 19 Q C 0.960 177.058 176.000 0.164 0.000 0.963 19 Q CA 0.769 56.340 55.803 -0.387 0.000 0.894 19 Q CB -0.011 28.506 28.738 -0.368 0.000 0.965 19 Q HN 0.678 nan 8.270 nan 0.000 0.475 20 G N 1.510 110.336 108.800 0.043 0.000 2.547 20 G HA2 -0.308 3.656 3.960 0.007 0.000 0.271 20 G HA3 -0.308 3.656 3.960 0.007 0.000 0.271 20 G C -0.201 174.697 174.900 -0.004 0.000 1.209 20 G CA 0.178 45.303 45.100 0.041 0.000 0.959 20 G HN 0.368 nan 8.290 nan 0.000 0.563 21 Q N 0.073 119.874 119.800 0.001 0.000 2.399 21 Q HA 0.399 4.743 4.340 0.007 0.000 0.307 21 Q C 0.195 176.201 176.000 0.010 0.000 0.933 21 Q CA 0.447 56.236 55.803 -0.025 0.000 0.995 21 Q CB 0.095 28.811 28.738 -0.035 0.000 1.191 21 Q HN 0.864 nan 8.270 nan 0.000 0.426 22 c N -1.300 117.336 118.600 0.060 0.000 2.609 22 c HA 0.738 5.312 4.570 0.007 0.000 0.313 22 c C 0.827 175.002 174.090 0.141 0.000 1.175 22 c CA -0.563 55.826 56.329 0.100 0.000 1.434 22 c CB 1.307 43.894 42.510 0.127 0.000 2.005 22 c HN 0.613 nan 8.230 nan 0.000 0.471 23 G N 3.728 112.618 108.800 0.150 0.000 3.343 23 G HA2 0.370 4.334 3.960 0.007 0.000 0.264 23 G HA3 0.370 4.334 3.960 0.007 0.000 0.264 23 G C 0.662 175.735 174.900 0.289 0.000 0.884 23 G CA 0.395 45.612 45.100 0.195 0.000 1.916 23 G HN 1.363 nan 8.290 nan 0.000 0.618 24 S N -0.972 114.830 115.700 0.170 0.000 2.741 24 S HA -0.013 4.462 4.470 0.007 0.000 0.247 24 S C 1.966 176.410 174.600 -0.259 0.000 1.050 24 S CA 0.161 58.249 58.200 -0.187 0.000 1.025 24 S CB -0.847 62.333 63.200 -0.033 0.000 0.897 24 S HN 0.744 nan 8.310 nan 0.000 0.508 25 C N 0.902 120.223 119.300 0.035 0.000 2.413 25 C HA -0.051 4.413 4.460 0.007 0.000 0.277 25 C C 2.682 177.622 174.990 -0.083 0.000 1.265 25 C CA 0.624 59.667 59.018 0.042 0.000 1.752 25 C CB -2.049 25.784 27.740 0.154 0.000 1.998 25 C HN 0.889 nan 8.230 nan 0.000 0.489 26 W N 2.447 123.729 121.300 -0.029 0.000 2.374 26 W HA 0.025 4.689 4.660 0.007 0.000 0.288 26 W C 2.163 178.599 176.519 -0.139 0.000 1.218 26 W CA 1.308 58.577 57.345 -0.126 0.000 1.245 26 W CB -1.434 27.943 29.460 -0.139 0.000 1.126 26 W HN 0.475 nan 8.180 nan 0.000 0.545 27 A N 0.767 122.903 122.820 -1.139 0.000 1.929 27 A HA -0.032 4.292 4.320 0.007 0.000 0.216 27 A C 1.846 179.041 177.584 -0.649 0.000 1.176 27 A CA 1.203 52.599 52.037 -1.069 0.000 0.628 27 A CB -1.310 16.790 19.000 -1.501 0.000 0.816 27 A HN 0.203 nan 8.150 nan 0.000 0.444 28 F N 0.051 119.722 119.950 -0.466 0.000 2.146 28 F HA -0.120 4.411 4.527 0.007 0.000 0.298 28 F C 2.951 178.620 175.800 -0.219 0.000 1.096 28 F CA 1.505 59.311 58.000 -0.324 0.000 1.275 28 F CB -0.432 38.372 39.000 -0.327 0.000 1.008 28 F HN 0.269 nan 8.300 nan 0.000 0.480 29 S N -0.023 115.643 115.700 -0.057 0.000 2.368 29 S HA -0.173 4.301 4.470 0.007 0.000 0.225 29 S C 2.273 176.876 174.600 0.004 0.000 1.030 29 S CA 1.170 59.337 58.200 -0.054 0.000 0.999 29 S CB -0.517 62.619 63.200 -0.106 0.000 0.844 29 S HN 0.287 nan 8.310 nan 0.000 0.459 30 A N 1.009 123.799 122.820 -0.050 0.000 1.873 30 A HA -0.048 4.276 4.320 0.007 0.000 0.215 30 A C 2.505 180.196 177.584 0.178 0.000 1.186 30 A CA 2.328 54.398 52.037 0.055 0.000 0.616 30 A CB -1.726 17.188 19.000 -0.144 0.000 0.823 30 A HN 0.780 nan 8.150 nan 0.000 0.442 31 T N -2.268 112.286 114.554 -0.001 0.000 2.746 31 T HA -0.029 4.325 4.350 0.007 0.000 0.267 31 T C 1.957 176.686 174.700 0.048 0.000 1.039 31 T CA 1.739 63.837 62.100 -0.003 0.000 1.142 31 T CB -1.176 67.609 68.868 -0.138 0.000 0.866 31 T HN 0.462 nan 8.240 nan 0.000 0.444 32 G N 1.649 110.474 108.800 0.043 0.000 2.476 32 G HA2 -0.058 3.906 3.960 0.007 0.000 0.218 32 G HA3 -0.058 3.906 3.960 0.007 0.000 0.218 32 G C 1.967 176.929 174.900 0.103 0.000 1.164 32 G CA 1.248 46.389 45.100 0.069 0.000 0.768 32 G HN 0.796 nan 8.290 nan 0.000 0.560 33 A N 0.095 123.006 122.820 0.152 0.000 1.902 33 A HA 0.069 4.393 4.320 0.007 0.000 0.217 33 A C 2.381 180.027 177.584 0.104 0.000 1.181 33 A CA 1.723 53.858 52.037 0.164 0.000 0.623 33 A CB -0.471 18.719 19.000 0.317 0.000 0.818 33 A HN 0.379 nan 8.150 nan 0.000 0.443 34 L N 0.100 121.402 121.223 0.132 0.000 2.027 34 L HA -0.122 4.222 4.340 0.007 0.000 0.206 34 L C 2.215 179.124 176.870 0.065 0.000 1.074 34 L CA 2.270 57.155 54.840 0.075 0.000 0.745 34 L CB -0.928 41.204 42.059 0.122 0.000 0.898 34 L HN 0.535 nan 8.230 nan 0.000 0.433 35 E N -0.810 119.435 120.200 0.075 0.000 2.086 35 E HA -0.253 4.101 4.350 0.007 0.000 0.200 35 E C 2.056 178.705 176.600 0.081 0.000 1.012 35 E CA 1.315 57.757 56.400 0.071 0.000 0.812 35 E CB -0.633 29.104 29.700 0.062 0.000 0.743 35 E HN 0.660 nan 8.360 nan 0.000 0.453 36 G N 0.659 109.516 108.800 0.094 0.000 2.446 36 G HA2 -0.292 3.672 3.960 0.007 0.000 0.217 36 G HA3 -0.292 3.672 3.960 0.007 0.000 0.217 36 G C 1.527 176.471 174.900 0.073 0.000 1.168 36 G CA 0.613 45.798 45.100 0.142 0.000 0.771 36 G HN 0.095 nan 8.290 nan 0.000 0.551 37 Q N -0.428 119.390 119.800 0.030 0.000 2.123 37 Q HA 0.097 4.441 4.340 0.007 0.000 0.199 37 Q C 2.750 178.731 176.000 -0.032 0.000 0.966 37 Q CA 0.599 56.395 55.803 -0.011 0.000 0.845 37 Q CB -0.372 28.357 28.738 -0.015 0.000 0.907 37 Q HN 0.352 nan 8.270 nan 0.000 0.439 38 M N -0.511 119.087 119.600 -0.004 0.000 2.117 38 M HA -0.119 4.365 4.480 0.007 0.000 0.262 38 M C 2.039 178.314 176.300 -0.042 0.000 1.065 38 M CA 1.096 56.392 55.300 -0.008 0.000 1.114 38 M CB -1.068 31.551 32.600 0.031 0.000 1.361 38 M HN 0.155 nan 8.290 nan 0.000 0.408 39 F N 0.824 120.663 119.950 -0.185 0.000 2.163 39 F HA -0.123 4.408 4.527 0.007 0.000 0.297 39 F C 2.563 178.138 175.800 -0.375 0.000 1.094 39 F CA 1.478 59.312 58.000 -0.277 0.000 1.290 39 F CB -0.383 38.398 39.000 -0.365 0.000 1.017 39 F HN 0.048 nan 8.300 nan 0.000 0.483 40 R N 0.638 120.869 120.500 -0.448 0.000 2.159 40 R HA -0.189 4.155 4.340 0.007 0.000 0.237 40 R C 2.338 178.460 176.300 -0.297 0.000 1.131 40 R CA 1.607 57.466 56.100 -0.402 0.000 0.982 40 R CB -0.258 29.970 30.300 -0.120 0.000 0.868 40 R HN 0.305 nan 8.270 nan 0.000 0.453 41 K N -0.737 119.525 120.400 -0.230 0.000 2.128 41 K HA -0.044 4.280 4.320 0.007 0.000 0.202 41 K C 1.585 178.074 176.600 -0.184 0.000 1.050 41 K CA 1.623 57.815 56.287 -0.158 0.000 0.966 41 K CB 0.283 32.728 32.500 -0.092 0.000 0.759 41 K HN 0.304 nan 8.250 nan 0.000 0.454 42 T N -4.324 110.097 114.554 -0.222 0.000 2.971 42 T HA 0.208 4.562 4.350 0.007 0.000 0.252 42 T C 1.286 175.839 174.700 -0.245 0.000 1.022 42 T CA 0.739 62.733 62.100 -0.177 0.000 0.980 42 T CB 0.702 69.516 68.868 -0.090 0.000 1.044 42 T HN 0.325 nan 8.240 nan 0.000 0.501 43 G N 1.866 110.364 108.800 -0.503 0.000 2.184 43 G HA2 -0.271 3.693 3.960 0.007 0.000 0.264 43 G HA3 -0.271 3.693 3.960 0.007 0.000 0.264 43 G C 0.139 174.949 174.900 -0.151 0.000 0.975 43 G CA 0.096 44.828 45.100 -0.613 0.000 0.642 43 G HN 0.698 nan 8.290 nan 0.000 0.536 44 R N -0.388 120.103 120.500 -0.014 0.000 2.255 44 R HA 0.581 4.925 4.340 0.007 0.000 0.326 44 R C -0.432 176.040 176.300 0.287 0.000 0.986 44 R CA -0.848 55.338 56.100 0.143 0.000 0.847 44 R CB 1.415 31.752 30.300 0.063 0.000 1.111 44 R HN 0.163 nan 8.270 nan 0.000 0.452 45 L N 5.912 127.319 121.223 0.308 0.000 2.261 45 L HA 0.412 4.756 4.340 0.007 0.000 0.289 45 L C -0.982 175.943 176.870 0.093 0.000 1.059 45 L CA 0.197 55.136 54.840 0.165 0.000 0.816 45 L CB 0.466 42.505 42.059 -0.034 0.000 1.191 45 L HN 0.552 nan 8.230 nan 0.000 0.431 46 I N 3.897 124.519 120.570 0.086 0.000 2.418 46 I HA 0.260 4.434 4.170 0.007 0.000 0.287 46 I C 0.338 176.489 176.117 0.057 0.000 1.008 46 I CA -0.593 60.748 61.300 0.068 0.000 1.104 46 I CB 1.860 39.903 38.000 0.072 0.000 1.264 46 I HN 0.547 nan 8.210 nan 0.000 0.438 47 S N 6.407 122.135 115.700 0.048 0.000 2.563 47 S HA 0.442 4.916 4.470 0.007 0.000 0.284 47 S C -0.356 174.262 174.600 0.030 0.000 1.331 47 S CA 0.047 58.268 58.200 0.036 0.000 1.047 47 S CB 0.336 63.558 63.200 0.036 0.000 0.859 47 S HN 0.396 nan 8.310 nan 0.000 0.514 48 L N 2.435 123.658 121.223 -0.000 0.000 2.323 48 L HA 0.476 4.820 4.340 0.007 0.000 0.265 48 L C 0.095 176.914 176.870 -0.085 0.000 1.012 48 L CA -0.814 54.018 54.840 -0.013 0.000 0.820 48 L CB 1.997 44.056 42.059 -0.000 0.000 1.334 48 L HN 0.564 nan 8.230 nan 0.000 0.427 49 S N 0.182 115.835 115.700 -0.078 0.000 2.416 49 S HA 0.109 4.583 4.470 0.007 0.000 0.302 49 S C 0.718 175.131 174.600 -0.312 0.000 1.120 49 S CA -0.464 57.635 58.200 -0.168 0.000 1.067 49 S CB 0.315 63.426 63.200 -0.148 0.000 1.057 49 S HN 0.618 nan 8.310 nan 0.000 0.518 50 E N 3.103 123.025 120.200 -0.463 0.000 2.153 50 E HA -0.142 4.213 4.350 0.007 0.000 0.194 50 E C 1.873 178.203 176.600 -0.449 0.000 0.988 50 E CA 0.895 56.893 56.400 -0.669 0.000 0.811 50 E CB -0.066 28.818 29.700 -1.360 0.000 0.746 50 E HN 0.651 nan 8.360 nan 0.000 0.466 51 Q N 0.632 120.253 119.800 -0.300 0.000 2.124 51 Q HA -0.131 4.214 4.340 0.007 0.000 0.202 51 Q C 1.721 177.302 176.000 -0.698 0.000 0.977 51 Q CA 1.697 57.294 55.803 -0.342 0.000 0.850 51 Q CB -0.260 28.340 28.738 -0.231 0.000 0.901 51 Q HN 0.396 nan 8.270 nan 0.000 0.429 52 N N -1.202 116.915 118.700 -0.973 0.000 2.120 52 N HA -0.146 4.599 4.740 0.007 0.000 0.188 52 N C 1.569 176.843 175.510 -0.393 0.000 1.024 52 N CA 0.941 53.549 53.050 -0.735 0.000 0.852 52 N CB -0.030 38.256 38.487 -0.335 0.000 1.003 52 N HN 0.255 nan 8.380 nan 0.000 0.424 53 L N 0.255 121.265 121.223 -0.356 0.000 2.017 53 L HA -0.145 4.199 4.340 0.007 0.000 0.208 53 L C 2.345 179.143 176.870 -0.121 0.000 1.073 53 L CA 0.832 55.498 54.840 -0.290 0.000 0.745 53 L CB -0.450 41.458 42.059 -0.251 0.000 0.894 53 L HN 0.107 nan 8.230 nan 0.000 0.432 54 V N -0.214 119.609 119.914 -0.152 0.000 2.307 54 V HA -0.274 3.850 4.120 0.007 0.000 0.245 54 V C 2.012 178.136 176.094 0.049 0.000 1.045 54 V CA 1.908 64.237 62.300 0.049 0.000 1.024 54 V CB -0.468 31.340 31.823 -0.026 0.000 0.651 54 V HN 0.427 nan 8.190 nan 0.000 0.449 55 D N -0.930 119.448 120.400 -0.038 0.000 2.183 55 D HA -0.075 4.569 4.640 0.007 0.000 0.203 55 D C 1.783 178.073 176.300 -0.016 0.000 0.969 55 D CA 1.386 55.394 54.000 0.013 0.000 0.842 55 D CB -0.079 40.782 40.800 0.100 0.000 0.957 55 D HN 0.506 nan 8.370 nan 0.000 0.484 56 c N -0.181 118.334 118.600 -0.142 0.000 3.403 56 c HA 0.167 4.741 4.570 0.007 0.000 0.317 56 c C 1.849 175.721 174.090 -0.363 0.000 1.346 56 c CA -0.144 56.060 56.329 -0.209 0.000 1.743 56 c CB -0.439 41.957 42.510 -0.189 0.000 2.308 56 c HN 0.246 nan 8.230 nan 0.000 0.675 57 S N 0.593 116.062 115.700 -0.385 0.000 2.583 57 S HA 0.236 4.711 4.470 0.007 0.000 0.239 57 S C 1.487 176.006 174.600 -0.136 0.000 0.966 57 S CA 0.593 58.636 58.200 -0.260 0.000 0.973 57 S CB -0.216 62.840 63.200 -0.240 0.000 0.794 57 S HN 0.522 nan 8.310 nan 0.000 0.463 58 G N 3.657 112.398 108.800 -0.099 0.000 2.446 58 G HA2 -0.128 3.837 3.960 0.007 0.000 0.217 58 G HA3 -0.128 3.837 3.960 0.007 0.000 0.217 58 G C -0.319 174.516 174.900 -0.108 0.000 1.168 58 G CA 0.870 45.914 45.100 -0.095 0.000 0.771 58 G HN 0.570 nan 8.290 nan 0.000 0.551 59 P HA -0.128 nan 4.420 nan 0.000 0.216 59 P C 1.375 178.597 177.300 -0.131 0.000 1.150 59 P CA 1.261 64.323 63.100 -0.064 0.000 0.843 59 P CB -0.031 31.669 31.700 -0.001 0.000 0.787 60 Q N -1.669 118.041 119.800 -0.150 0.000 2.472 60 Q HA 0.235 4.580 4.340 0.007 0.000 0.208 60 Q C 1.533 177.092 176.000 -0.736 0.000 0.958 60 Q CA 1.209 56.838 55.803 -0.290 0.000 0.932 60 Q CB -0.410 28.263 28.738 -0.109 0.000 1.007 60 Q HN 0.385 nan 8.270 nan 0.000 0.508 61 G N -1.081 107.380 108.800 -0.565 0.000 2.260 61 G HA2 -0.171 3.793 3.960 0.007 0.000 0.179 61 G HA3 -0.171 3.793 3.960 0.007 0.000 0.179 61 G C -0.037 174.695 174.900 -0.280 0.000 1.002 61 G CA -0.510 44.209 45.100 -0.635 0.000 0.677 61 G HN 0.193 nan 8.290 nan 0.000 0.486 62 N N 1.057 119.580 118.700 -0.294 0.000 2.503 62 N HA 0.442 5.186 4.740 0.007 0.000 0.267 62 N C 0.256 175.590 175.510 -0.292 0.000 1.214 62 N CA 0.115 52.906 53.050 -0.432 0.000 0.959 62 N CB 0.806 38.828 38.487 -0.776 0.000 1.142 62 N HN 0.211 nan 8.380 nan 0.000 0.455 63 E N 0.555 120.575 120.200 -0.299 0.000 2.989 63 E HA 0.210 4.565 4.350 0.007 0.000 0.207 63 E C 1.027 177.641 176.600 0.025 0.000 0.989 63 E CA -0.435 55.898 56.400 -0.111 0.000 1.186 63 E CB -0.004 29.637 29.700 -0.098 0.000 1.141 63 E HN 0.832 nan 8.360 nan 0.000 0.454 64 G N 1.214 110.096 108.800 0.138 0.000 2.629 64 G HA2 -0.418 3.547 3.960 0.007 0.000 0.313 64 G HA3 -0.418 3.547 3.960 0.007 0.000 0.313 64 G C 1.159 176.290 174.900 0.384 0.000 1.217 64 G CA 0.496 45.773 45.100 0.295 0.000 0.994 64 G HN 0.455 nan 8.290 nan 0.000 0.549 65 c N 1.176 119.910 118.600 0.222 0.000 2.539 65 c HA 0.233 4.807 4.570 0.007 0.000 0.271 65 c C 2.117 176.311 174.090 0.172 0.000 1.412 65 c CA 1.002 57.449 56.329 0.197 0.000 1.729 65 c CB -1.952 40.625 42.510 0.113 0.000 1.739 65 c HN 0.568 nan 8.230 nan 0.000 0.570 66 N N 0.136 118.926 118.700 0.151 0.000 2.205 66 N HA 0.383 5.127 4.740 0.007 0.000 0.201 66 N C 0.567 176.128 175.510 0.084 0.000 1.128 66 N CA 0.606 53.711 53.050 0.092 0.000 0.867 66 N CB 0.512 39.022 38.487 0.038 0.000 0.996 66 N HN 0.525 nan 8.380 nan 0.000 0.503 67 G N -1.211 107.688 108.800 0.165 0.000 2.423 67 G HA2 0.365 4.330 3.960 0.007 0.000 0.684 67 G HA3 0.365 4.330 3.960 0.007 0.000 0.684 67 G C -0.610 173.960 174.900 -0.550 0.000 1.309 67 G CA -0.702 44.420 45.100 0.036 0.000 0.950 67 G HN 0.428 nan 8.290 nan 0.000 0.587 68 G N -1.605 106.647 108.800 -0.912 0.000 2.342 68 G HA2 0.644 4.608 3.960 0.007 0.000 0.297 68 G HA3 0.644 4.608 3.960 0.007 0.000 0.297 68 G C -1.544 172.903 174.900 -0.755 0.000 1.313 68 G CA -0.445 43.897 45.100 -1.263 0.000 0.830 68 G HN 1.226 nan 8.290 nan 0.000 0.506 69 L N 0.806 121.647 121.223 -0.637 0.000 2.346 69 L HA 0.361 4.705 4.340 0.007 0.000 0.276 69 L C 1.382 178.022 176.870 -0.384 0.000 1.006 69 L CA -0.990 53.540 54.840 -0.515 0.000 0.817 69 L CB 1.980 43.499 42.059 -0.900 0.000 1.272 69 L HN 0.625 nan 8.230 nan 0.000 0.421 70 M N 0.675 120.058 119.600 -0.362 0.000 2.073 70 M HA -0.215 4.270 4.480 0.007 0.000 0.258 70 M C 1.386 177.038 176.300 -1.081 0.000 1.070 70 M CA 1.879 56.802 55.300 -0.628 0.000 1.103 70 M CB -0.504 31.749 32.600 -0.580 0.000 1.321 70 M HN 0.558 nan 8.290 nan 0.000 0.405 71 D N -0.979 118.877 120.400 -0.907 0.000 2.149 71 D HA -0.174 4.470 4.640 0.007 0.000 0.198 71 D C 1.997 177.960 176.300 -0.561 0.000 0.990 71 D CA 1.313 54.696 54.000 -1.029 0.000 0.839 71 D CB -0.357 39.721 40.800 -1.202 0.000 0.948 71 D HN 0.369 nan 8.370 nan 0.000 0.460 72 Y N 0.914 120.955 120.300 -0.433 0.000 2.293 72 Y HA 0.032 4.586 4.550 0.008 0.000 0.291 72 Y C 2.446 178.276 175.900 -0.116 0.000 1.137 72 Y CA 0.177 58.139 58.100 -0.231 0.000 1.202 72 Y CB -1.012 37.285 38.460 -0.272 0.000 0.990 72 Y HN -0.072 nan 8.280 nan 0.000 0.537 73 A N -0.243 122.572 122.820 -0.009 0.000 1.898 73 A HA -0.130 4.194 4.320 0.007 0.000 0.216 73 A C 1.947 179.657 177.584 0.210 0.000 1.181 73 A CA 1.313 53.414 52.037 0.107 0.000 0.620 73 A CB -1.146 17.913 19.000 0.100 0.000 0.819 73 A HN 0.286 nan 8.150 nan 0.000 0.442 74 F N -0.028 119.984 119.950 0.103 0.000 2.171 74 F HA -0.134 4.396 4.527 0.006 0.000 0.300 74 F C 2.492 178.433 175.800 0.234 0.000 1.090 74 F CA 1.407 59.494 58.000 0.144 0.000 1.293 74 F CB -1.115 37.959 39.000 0.124 0.000 1.013 74 F HN 0.304 nan 8.300 nan 0.000 0.486 75 Q N -0.366 119.694 119.800 0.434 0.000 2.079 75 Q HA -0.228 4.116 4.340 0.007 0.000 0.200 75 Q C 2.183 178.311 176.000 0.212 0.000 0.974 75 Q CA 1.561 57.588 55.803 0.372 0.000 0.840 75 Q CB -0.883 28.078 28.738 0.372 0.000 0.898 75 Q HN 0.513 nan 8.270 nan 0.000 0.430 76 Y N -0.439 119.926 120.300 0.108 0.000 2.128 76 Y HA -0.224 4.330 4.550 0.007 0.000 0.284 76 Y C 1.847 177.761 175.900 0.023 0.000 1.154 76 Y CA 1.899 60.022 58.100 0.039 0.000 1.149 76 Y CB -0.456 38.019 38.460 0.025 0.000 0.976 76 Y HN -0.008 nan 8.280 nan 0.000 0.505 77 V N 1.075 120.990 119.914 0.002 0.000 2.332 77 V HA -0.358 3.766 4.120 0.007 0.000 0.248 77 V C 2.500 178.507 176.094 -0.144 0.000 1.055 77 V CA 2.395 64.633 62.300 -0.103 0.000 1.038 77 V CB -0.855 31.054 31.823 0.143 0.000 0.651 77 V HN 0.548 nan 8.190 nan 0.000 0.450 78 Q N -0.432 119.353 119.800 -0.024 0.000 2.050 78 Q HA -0.249 4.096 4.340 0.007 0.000 0.202 78 Q C 2.002 177.943 176.000 -0.098 0.000 0.980 78 Q CA 1.996 57.780 55.803 -0.032 0.000 0.840 78 Q CB -0.114 28.643 28.738 0.032 0.000 0.898 78 Q HN 0.630 nan 8.270 nan 0.000 0.424 79 D N 0.164 120.488 120.400 -0.127 0.000 2.123 79 D HA -0.156 4.488 4.640 0.007 0.000 0.196 79 D C 1.430 177.586 176.300 -0.240 0.000 0.992 79 D CA 1.325 55.236 54.000 -0.150 0.000 0.833 79 D CB -0.375 40.351 40.800 -0.123 0.000 0.954 79 D HN 0.287 nan 8.370 nan 0.000 0.455 80 N N -0.701 117.724 118.700 -0.458 0.000 2.463 80 N HA -0.005 4.739 4.740 0.007 0.000 0.181 80 N C 1.143 176.437 175.510 -0.361 0.000 1.078 80 N CA 1.143 53.849 53.050 -0.574 0.000 0.902 80 N CB 0.285 38.029 38.487 -1.239 0.000 0.970 80 N HN 0.159 nan 8.380 nan 0.000 0.451 81 G N -1.883 106.785 108.800 -0.220 0.000 2.184 81 G HA2 -0.124 3.840 3.960 0.007 0.000 0.264 81 G HA3 -0.124 3.840 3.960 0.007 0.000 0.264 81 G C 0.431 175.323 174.900 -0.014 0.000 0.975 81 G CA 0.303 45.357 45.100 -0.077 0.000 0.642 81 G HN 0.901 nan 8.290 nan 0.000 0.536 82 G N -1.798 106.939 108.800 -0.103 0.000 2.324 82 G HA2 0.584 4.548 3.960 0.007 0.000 0.293 82 G HA3 0.584 4.548 3.960 0.007 0.000 0.293 82 G C -1.971 172.971 174.900 0.071 0.000 1.297 82 G CA 0.039 45.176 45.100 0.062 0.000 0.853 82 G HN 1.426 nan 8.290 nan 0.000 0.535 83 L N 0.212 121.598 121.223 0.272 0.000 2.431 83 L HA 0.689 5.034 4.340 0.007 0.000 0.266 83 L C -1.048 176.048 176.870 0.377 0.000 0.978 83 L CA -0.684 54.365 54.840 0.349 0.000 0.822 83 L CB 2.136 44.328 42.059 0.221 0.000 1.310 83 L HN 0.542 nan 8.230 nan 0.000 0.409 84 D N 1.703 122.360 120.400 0.428 0.000 2.399 84 D HA 0.238 4.882 4.640 0.007 0.000 0.241 84 D C 0.044 176.457 176.300 0.189 0.000 1.133 84 D CA 0.331 54.511 54.000 0.299 0.000 0.890 84 D CB 1.145 42.161 40.800 0.360 0.000 1.201 84 D HN 0.636 nan 8.370 nan 0.000 0.432 85 S N 0.841 116.634 115.700 0.155 0.000 2.576 85 S HA -0.027 4.447 4.470 0.007 0.000 0.272 85 S C 1.185 175.834 174.600 0.082 0.000 1.352 85 S CA -0.445 57.818 58.200 0.105 0.000 1.021 85 S CB 1.222 64.484 63.200 0.104 0.000 0.887 85 S HN 0.470 nan 8.310 nan 0.000 0.542 86 E N 0.809 121.039 120.200 0.050 0.000 2.153 86 E HA -0.194 4.160 4.350 0.007 0.000 0.194 86 E C 1.858 178.488 176.600 0.050 0.000 0.988 86 E CA 1.771 58.194 56.400 0.038 0.000 0.811 86 E CB -0.249 29.464 29.700 0.023 0.000 0.746 86 E HN 0.873 nan 8.360 nan 0.000 0.466 87 E N -0.299 119.926 120.200 0.042 0.000 2.031 87 E HA -0.210 4.144 4.350 0.007 0.000 0.193 87 E C 1.929 178.512 176.600 -0.027 0.000 0.994 87 E CA 1.864 58.278 56.400 0.023 0.000 0.800 87 E CB -0.154 29.567 29.700 0.035 0.000 0.752 87 E HN 0.387 nan 8.360 nan 0.000 0.447 88 S N -0.755 114.899 115.700 -0.077 0.000 2.406 88 S HA -0.154 4.321 4.470 0.007 0.000 0.228 88 S C 0.850 175.341 174.600 -0.181 0.000 1.020 88 S CA 0.492 58.504 58.200 -0.314 0.000 0.965 88 S CB -0.066 62.776 63.200 -0.597 0.000 0.798 88 S HN 0.359 nan 8.310 nan 0.000 0.488 89 Y N 4.180 124.398 120.300 -0.137 0.000 2.837 89 Y HA 0.505 5.059 4.550 0.008 0.000 0.356 89 Y C -2.876 173.010 175.900 -0.022 0.000 1.035 89 Y CA -3.843 54.213 58.100 -0.074 0.000 1.165 89 Y CB 0.581 39.028 38.460 -0.022 0.000 1.147 89 Y HN 0.140 nan 8.280 nan 0.000 0.628 90 P HA 0.005 nan 4.420 nan 0.000 0.272 90 P C -0.883 176.528 177.300 0.184 0.000 1.223 90 P CA 0.038 63.233 63.100 0.158 0.000 0.784 90 P CB 1.164 32.920 31.700 0.094 0.000 0.923 91 Y N 1.853 122.172 120.300 0.032 0.000 2.335 91 Y HA 0.110 4.664 4.550 0.007 0.000 0.331 91 Y C 1.244 177.170 175.900 0.043 0.000 1.094 91 Y CA 0.338 58.448 58.100 0.016 0.000 1.253 91 Y CB 0.724 39.205 38.460 0.035 0.000 1.203 91 Y HN 0.328 nan 8.280 nan 0.000 0.508 92 E N 4.165 124.007 120.200 -0.597 0.000 2.514 92 E HA 0.206 4.560 4.350 0.007 0.000 0.215 92 E C 0.909 177.183 176.600 -0.544 0.000 0.946 92 E CA 0.562 56.713 56.400 -0.415 0.000 1.038 92 E CB 0.360 29.948 29.700 -0.186 0.000 1.069 92 E HN 0.772 nan 8.360 nan 0.000 0.503 93 A N 1.196 123.381 122.820 -1.059 0.000 2.869 93 A HA -0.177 4.147 4.320 0.007 0.000 0.280 93 A C 0.502 177.957 177.584 -0.216 0.000 1.458 93 A CA 1.548 53.262 52.037 -0.538 0.000 0.776 93 A CB -2.229 16.634 19.000 -0.229 0.000 1.028 93 A HN 0.220 nan 8.150 nan 0.000 0.547 94 T N -1.625 112.807 114.554 -0.204 0.000 2.932 94 T HA 0.505 4.859 4.350 0.007 0.000 0.318 94 T C -0.927 173.744 174.700 -0.048 0.000 1.265 94 T CA 0.285 62.334 62.100 -0.084 0.000 1.036 94 T CB 1.507 70.332 68.868 -0.072 0.000 1.209 94 T HN 0.896 nan 8.240 nan 0.000 0.484 95 E N 2.602 122.801 120.200 -0.003 0.000 2.223 95 E HA 0.413 4.768 4.350 0.007 0.000 0.282 95 E C -0.196 176.414 176.600 0.017 0.000 1.046 95 E CA -0.181 56.231 56.400 0.020 0.000 0.857 95 E CB 0.530 30.255 29.700 0.040 0.000 1.055 95 E HN 0.577 nan 8.360 nan 0.000 0.409 96 E N 2.371 122.589 120.200 0.031 0.000 2.428 96 E HA 0.364 4.718 4.350 0.007 0.000 0.259 96 E C -0.700 175.934 176.600 0.057 0.000 0.930 96 E CA -1.134 55.289 56.400 0.038 0.000 0.823 96 E CB 1.474 31.199 29.700 0.043 0.000 1.403 96 E HN 0.356 nan 8.360 nan 0.000 0.415 97 S N 0.410 116.143 115.700 0.055 0.000 2.592 97 S HA 0.060 4.534 4.470 0.007 0.000 0.271 97 S C 0.099 174.763 174.600 0.106 0.000 1.326 97 S CA -0.646 57.593 58.200 0.064 0.000 1.024 97 S CB 0.764 63.990 63.200 0.045 0.000 0.921 97 S HN 0.554 nan 8.310 nan 0.000 0.527 98 c N 1.995 120.667 118.600 0.119 0.000 2.679 98 c HA 0.233 4.807 4.570 0.007 0.000 0.417 98 c C 0.866 175.057 174.090 0.168 0.000 1.302 98 c CA 0.212 56.654 56.329 0.187 0.000 1.973 98 c CB -0.822 41.787 42.510 0.166 0.000 2.715 98 c HN 0.942 nan 8.230 nan 0.000 0.628 99 K N 3.138 123.674 120.400 0.226 0.000 2.761 99 K HA 0.100 4.424 4.320 0.007 0.000 0.196 99 K C -0.812 175.828 176.600 0.067 0.000 1.134 99 K CA -0.273 56.008 56.287 -0.010 0.000 1.082 99 K CB 0.182 32.456 32.500 -0.377 0.000 0.768 99 K HN 0.712 nan 8.250 nan 0.000 0.475 100 Y N 2.408 122.836 120.300 0.214 0.000 2.729 100 Y HA -0.019 4.535 4.550 0.008 0.000 0.331 100 Y C -0.110 175.884 175.900 0.157 0.000 1.208 100 Y CA 0.169 58.422 58.100 0.255 0.000 1.521 100 Y CB 0.205 38.840 38.460 0.291 0.000 1.233 100 Y HN 0.081 nan 8.280 nan 0.000 0.539 101 N N 9.197 127.702 118.700 -0.325 0.000 2.501 101 N HA 0.235 4.979 4.740 0.007 0.000 0.245 101 N C -2.035 173.086 175.510 -0.647 0.000 0.974 101 N CA -2.196 50.673 53.050 -0.302 0.000 0.941 101 N CB 1.625 40.155 38.487 0.072 0.000 1.122 101 N HN 0.397 nan 8.380 nan 0.000 0.507 102 P HA -0.169 nan 4.420 nan 0.000 0.218 102 P C 0.984 178.160 177.300 -0.207 0.000 1.146 102 P CA 1.186 64.037 63.100 -0.415 0.000 0.813 102 P CB 0.667 32.329 31.700 -0.063 0.000 0.778 103 K N -0.854 119.422 120.400 -0.208 0.000 2.116 103 K HA -0.102 4.222 4.320 0.007 0.000 0.203 103 K C 1.580 178.059 176.600 -0.202 0.000 1.052 103 K CA 0.925 57.085 56.287 -0.212 0.000 0.952 103 K CB -0.353 31.965 32.500 -0.304 0.000 0.729 103 K HN -0.003 nan 8.250 nan 0.000 0.446 104 Y N 0.837 121.065 120.300 -0.120 0.000 2.519 104 Y HA 0.095 4.649 4.550 0.007 0.000 0.311 104 Y C 0.571 176.457 175.900 -0.024 0.000 1.207 104 Y CA 0.010 58.071 58.100 -0.065 0.000 1.289 104 Y CB -0.026 38.397 38.460 -0.062 0.000 1.059 104 Y HN -0.054 nan 8.280 nan 0.000 0.507 105 S N 0.356 116.107 115.700 0.085 0.000 2.523 105 S HA 0.326 4.800 4.470 0.007 0.000 0.275 105 S C 0.802 175.482 174.600 0.133 0.000 1.281 105 S CA -0.289 58.006 58.200 0.158 0.000 1.050 105 S CB 1.053 64.391 63.200 0.230 0.000 0.937 105 S HN 0.211 nan 8.310 nan 0.000 0.492 106 V N 1.634 121.634 119.914 0.142 0.000 3.432 106 V HA 0.755 4.879 4.120 0.007 0.000 0.298 106 V C 0.334 176.483 176.094 0.091 0.000 1.464 106 V CA 0.254 62.616 62.300 0.103 0.000 1.046 106 V CB -0.700 31.181 31.823 0.096 0.000 0.887 106 V HN 0.992 nan 8.190 nan 0.000 0.441 107 A N 0.494 123.380 122.820 0.110 0.000 2.556 107 A HA 0.879 5.203 4.320 0.007 0.000 0.294 107 A C -1.121 176.515 177.584 0.087 0.000 1.091 107 A CA -0.586 51.504 52.037 0.088 0.000 0.704 107 A CB 2.239 21.295 19.000 0.093 0.000 1.300 107 A HN 0.239 nan 8.150 nan 0.000 0.406 108 N N -0.336 118.399 118.700 0.057 0.000 2.825 108 N HA 0.570 5.314 4.740 0.007 0.000 0.253 108 N C -2.352 173.174 175.510 0.026 0.000 1.426 108 N CA -0.044 53.031 53.050 0.041 0.000 0.851 108 N CB 2.462 40.967 38.487 0.029 0.000 1.470 108 N HN 0.912 nan 8.380 nan 0.000 0.517 109 D N -2.474 117.938 120.400 0.020 0.000 2.596 109 D HA 0.284 4.929 4.640 0.007 0.000 0.234 109 D C -0.006 176.292 176.300 -0.004 0.000 1.181 109 D CA -0.508 53.495 54.000 0.005 0.000 0.856 109 D CB 1.103 41.904 40.800 0.000 0.000 1.498 109 D HN 0.353 nan 8.370 nan 0.000 0.446 110 T N -1.411 113.130 114.554 -0.022 0.000 3.206 110 T HA 0.576 4.930 4.350 0.007 0.000 0.253 110 T C 0.969 175.631 174.700 -0.064 0.000 1.042 110 T CA 0.243 62.320 62.100 -0.037 0.000 0.931 110 T CB -0.741 68.103 68.868 -0.040 0.000 1.029 110 T HN 1.183 nan 8.240 nan 0.000 0.564 111 G N 1.398 110.172 108.800 -0.043 0.000 2.280 111 G HA2 0.332 4.296 3.960 0.007 0.000 0.277 111 G HA3 0.332 4.296 3.960 0.007 0.000 0.277 111 G C -1.301 173.573 174.900 -0.043 0.000 1.288 111 G CA -0.528 44.510 45.100 -0.103 0.000 1.075 111 G HN 0.850 nan 8.290 nan 0.000 0.480 112 F N -2.057 117.837 119.950 -0.093 0.000 2.662 112 F HA 0.846 5.376 4.527 0.006 0.000 0.312 112 F C -0.679 174.969 175.800 -0.254 0.000 1.113 112 F CA -1.548 56.334 58.000 -0.196 0.000 0.951 112 F CB 1.610 40.639 39.000 0.049 0.000 1.344 112 F HN 0.558 nan 8.300 nan 0.000 0.462 113 V N 1.448 121.200 119.914 -0.271 0.000 2.495 113 V HA 0.350 4.474 4.120 0.007 0.000 0.298 113 V C -1.092 174.920 176.094 -0.136 0.000 1.031 113 V CA -0.635 61.457 62.300 -0.347 0.000 0.871 113 V CB 1.636 33.015 31.823 -0.739 0.000 0.988 113 V HN 0.705 nan 8.190 nan 0.000 0.432 114 D N 4.565 124.978 120.400 0.022 0.000 2.313 114 D HA 0.425 5.069 4.640 0.007 0.000 0.239 114 D C -0.013 176.310 176.300 0.038 0.000 1.142 114 D CA 0.003 54.041 54.000 0.064 0.000 0.847 114 D CB 1.720 42.580 40.800 0.100 0.000 1.082 114 D HN 0.341 nan 8.370 nan 0.000 0.480 115 I N 3.750 124.357 120.570 0.061 0.000 2.529 115 I HA 0.094 4.268 4.170 0.007 0.000 0.284 115 I C -1.804 174.343 176.117 0.051 0.000 1.082 115 I CA -1.555 59.795 61.300 0.084 0.000 1.406 115 I CB 0.359 38.431 38.000 0.120 0.000 1.405 115 I HN 0.052 nan 8.210 nan 0.000 0.548 116 P HA -0.054 nan 4.420 nan 0.000 0.264 116 P C -0.669 176.648 177.300 0.030 0.000 1.179 116 P CA 0.064 63.186 63.100 0.037 0.000 0.763 116 P CB 0.294 32.020 31.700 0.042 0.000 0.806 117 K N 2.540 122.952 120.400 0.021 0.000 3.216 117 K HA 0.059 4.383 4.320 0.007 0.000 0.277 117 K C -0.038 176.575 176.600 0.022 0.000 1.246 117 K CA 0.141 56.435 56.287 0.012 0.000 1.227 117 K CB -0.267 32.236 32.500 0.005 0.000 1.487 117 K HN 0.486 nan 8.250 nan 0.000 0.341 118 Q N -0.687 119.133 119.800 0.033 0.000 2.421 118 Q HA 0.184 4.528 4.340 0.007 0.000 0.280 118 Q C 0.135 176.180 176.000 0.075 0.000 1.085 118 Q CA -0.671 55.164 55.803 0.052 0.000 0.807 118 Q CB 1.695 30.465 28.738 0.053 0.000 1.405 118 Q HN 0.066 nan 8.270 nan 0.000 0.419 119 E N 0.914 121.188 120.200 0.124 0.000 2.153 119 E HA -0.236 4.119 4.350 0.007 0.000 0.194 119 E C 1.206 177.940 176.600 0.222 0.000 0.988 119 E CA 0.991 57.535 56.400 0.240 0.000 0.811 119 E CB 0.194 30.100 29.700 0.343 0.000 0.746 119 E HN 0.437 nan 8.360 nan 0.000 0.466 120 K N 0.813 121.287 120.400 0.123 0.000 2.032 120 K HA -0.182 4.142 4.320 0.007 0.000 0.209 120 K C 2.164 178.819 176.600 0.090 0.000 1.048 120 K CA 1.307 57.643 56.287 0.082 0.000 0.927 120 K CB -0.118 32.412 32.500 0.051 0.000 0.712 120 K HN 0.067 nan 8.250 nan 0.000 0.441 121 A N 1.156 124.026 122.820 0.084 0.000 1.902 121 A HA -0.158 4.166 4.320 0.007 0.000 0.217 121 A C 2.031 179.673 177.584 0.097 0.000 1.181 121 A CA 1.286 53.373 52.037 0.083 0.000 0.623 121 A CB -0.599 18.443 19.000 0.069 0.000 0.818 121 A HN 0.378 nan 8.150 nan 0.000 0.443 122 L N -0.582 120.692 121.223 0.084 0.000 1.989 122 L HA -0.176 4.169 4.340 0.007 0.000 0.211 122 L C 2.557 179.535 176.870 0.180 0.000 1.071 122 L CA 2.716 57.583 54.840 0.044 0.000 0.749 122 L CB -0.521 41.425 42.059 -0.188 0.000 0.890 122 L HN 0.557 nan 8.230 nan 0.000 0.431 123 M N -0.808 118.977 119.600 0.308 0.000 2.108 123 M HA -0.293 4.191 4.480 0.007 0.000 0.261 123 M C 2.352 178.759 176.300 0.178 0.000 1.066 123 M CA 2.188 57.610 55.300 0.203 0.000 1.107 123 M CB -0.259 32.288 32.600 -0.088 0.000 1.356 123 M HN 0.279 nan 8.290 nan 0.000 0.406 124 K N -0.000 120.482 120.400 0.137 0.000 2.032 124 K HA -0.182 4.142 4.320 0.007 0.000 0.209 124 K C 1.835 178.523 176.600 0.147 0.000 1.048 124 K CA 1.689 58.053 56.287 0.130 0.000 0.927 124 K CB -0.273 32.286 32.500 0.099 0.000 0.712 124 K HN 0.482 nan 8.250 nan 0.000 0.441 125 A N 0.505 123.407 122.820 0.137 0.000 1.877 125 A HA -0.102 4.222 4.320 0.007 0.000 0.216 125 A C 2.251 179.903 177.584 0.114 0.000 1.186 125 A CA 1.645 53.734 52.037 0.087 0.000 0.620 125 A CB -0.657 18.406 19.000 0.105 0.000 0.822 125 A HN 0.181 nan 8.150 nan 0.000 0.443 126 V N -0.109 119.954 119.914 0.248 0.000 2.343 126 V HA -0.242 3.883 4.120 0.007 0.000 0.247 126 V C 3.016 179.449 176.094 0.564 0.000 1.051 126 V CA 1.954 64.503 62.300 0.415 0.000 1.036 126 V CB -1.178 30.987 31.823 0.569 0.000 0.654 126 V HN 0.609 nan 8.190 nan 0.000 0.451 127 A N 0.323 123.421 122.820 0.464 0.000 2.015 127 A HA -0.165 4.159 4.320 0.007 0.000 0.219 127 A C 2.373 180.180 177.584 0.372 0.000 1.163 127 A CA 2.297 54.555 52.037 0.368 0.000 0.646 127 A CB -0.550 18.636 19.000 0.310 0.000 0.806 127 A HN 0.649 nan 8.150 nan 0.000 0.448 128 T N -5.081 109.643 114.554 0.284 0.000 3.000 128 T HA 0.194 4.548 4.350 0.007 0.000 0.248 128 T C 1.427 176.173 174.700 0.077 0.000 1.034 128 T CA 0.950 63.165 62.100 0.193 0.000 1.060 128 T CB 0.143 69.076 68.868 0.108 0.000 0.983 128 T HN 0.023 nan 8.240 nan 0.000 0.482 129 V N 0.888 120.758 119.914 -0.072 0.000 2.672 129 V HA 0.606 4.730 4.120 0.007 0.000 0.242 129 V C 1.656 177.397 176.094 -0.589 0.000 1.059 129 V CA 0.889 62.979 62.300 -0.349 0.000 1.081 129 V CB -0.397 31.009 31.823 -0.695 0.000 0.752 129 V HN 0.972 nan 8.190 nan 0.000 0.472 130 G N -0.089 108.216 108.800 -0.826 0.000 2.298 130 G HA2 0.004 3.968 3.960 0.007 0.000 0.309 130 G HA3 0.004 3.968 3.960 0.007 0.000 0.309 130 G C -3.258 171.207 174.900 -0.724 0.000 1.279 130 G CA -0.756 43.341 45.100 -1.672 0.000 1.042 130 G HN 0.127 nan 8.290 nan 0.000 0.480 131 P HA 0.481 nan 4.420 nan 0.000 0.268 131 P C -0.242 177.062 177.300 0.008 0.000 1.205 131 P CA 0.014 63.092 63.100 -0.037 0.000 0.771 131 P CB 0.497 32.233 31.700 0.059 0.000 0.858 132 I N 1.422 122.039 120.570 0.079 0.000 2.465 132 I HA 0.192 4.366 4.170 0.007 0.000 0.291 132 I C 0.361 176.538 176.117 0.100 0.000 1.014 132 I CA -0.591 60.772 61.300 0.105 0.000 1.093 132 I CB 1.492 39.544 38.000 0.087 0.000 1.267 132 I HN 0.166 nan 8.210 nan 0.000 0.431 133 S N 5.111 120.904 115.700 0.155 0.000 2.549 133 S HA 0.480 4.954 4.470 0.007 0.000 0.283 133 S C 0.058 174.663 174.600 0.009 0.000 1.320 133 S CA -0.462 57.794 58.200 0.092 0.000 1.058 133 S CB 0.803 64.106 63.200 0.171 0.000 0.882 133 S HN 0.504 nan 8.310 nan 0.000 0.498 134 V N -0.110 119.762 119.914 -0.069 0.000 3.049 134 V HA 0.978 5.102 4.120 0.007 0.000 0.309 134 V C -0.425 175.578 176.094 -0.151 0.000 1.148 134 V CA -1.361 60.870 62.300 -0.115 0.000 0.990 134 V CB 1.497 33.225 31.823 -0.158 0.000 1.039 134 V HN 0.884 nan 8.190 nan 0.000 0.430 135 A N 4.255 126.986 122.820 -0.148 0.000 2.312 135 A HA 0.976 5.300 4.320 0.007 0.000 0.326 135 A C -0.302 177.190 177.584 -0.153 0.000 1.172 135 A CA -0.584 51.361 52.037 -0.154 0.000 0.821 135 A CB 0.666 19.586 19.000 -0.134 0.000 1.166 135 A HN 1.828 nan 8.150 nan 0.000 0.493 136 I N -1.355 119.115 120.570 -0.166 0.000 2.865 136 I HA 0.519 4.693 4.170 0.007 0.000 0.302 136 I C -0.968 175.046 176.117 -0.171 0.000 1.140 136 I CA -1.003 60.195 61.300 -0.171 0.000 1.021 136 I CB 2.205 40.080 38.000 -0.209 0.000 1.233 136 I HN 0.439 nan 8.210 nan 0.000 0.427 137 D N 3.901 124.210 120.400 -0.152 0.000 2.359 137 D HA 0.417 5.061 4.640 0.007 0.000 0.250 137 D C 0.486 176.662 176.300 -0.208 0.000 1.264 137 D CA 0.053 53.977 54.000 -0.125 0.000 0.911 137 D CB 1.306 42.080 40.800 -0.044 0.000 1.056 137 D HN 0.733 nan 8.370 nan 0.000 0.499 138 A N 2.899 125.520 122.820 -0.332 0.000 2.503 138 A HA 0.381 4.705 4.320 0.007 0.000 0.263 138 A C 1.788 179.226 177.584 -0.243 0.000 1.258 138 A CA 0.170 51.806 52.037 -0.668 0.000 0.936 138 A CB 0.236 18.600 19.000 -1.061 0.000 1.070 138 A HN 0.554 nan 8.150 nan 0.000 0.522 139 G N -0.659 108.055 108.800 -0.143 0.000 2.534 139 G HA2 0.045 4.009 3.960 0.007 0.000 0.217 139 G HA3 0.045 4.009 3.960 0.007 0.000 0.217 139 G C 0.477 175.264 174.900 -0.188 0.000 1.128 139 G CA 0.302 45.296 45.100 -0.176 0.000 0.784 139 G HN 0.659 nan 8.290 nan 0.000 0.542 140 H N -0.327 118.792 119.070 0.081 0.000 2.582 140 H HA 0.283 4.844 4.556 0.007 0.000 0.345 140 H C 1.510 176.966 175.328 0.214 0.000 1.104 140 H CA 0.205 56.345 56.048 0.152 0.000 1.390 140 H CB 1.303 31.175 29.762 0.183 0.000 1.461 140 H HN 0.381 nan 8.280 nan 0.000 0.551 141 E N 1.039 121.411 120.200 0.286 0.000 2.268 141 E HA -0.198 4.156 4.350 0.007 0.000 0.195 141 E C 1.536 178.326 176.600 0.317 0.000 0.995 141 E CA 1.152 57.683 56.400 0.218 0.000 0.836 141 E CB 0.021 29.880 29.700 0.265 0.000 0.763 141 E HN 0.612 nan 8.360 nan 0.000 0.491 142 S N 0.822 116.789 115.700 0.445 0.000 2.374 142 S HA -0.266 4.209 4.470 0.007 0.000 0.227 142 S C 1.852 176.820 174.600 0.613 0.000 1.037 142 S CA 1.128 59.656 58.200 0.545 0.000 1.024 142 S CB -0.858 62.666 63.200 0.539 0.000 0.861 142 S HN 0.438 nan 8.310 nan 0.000 0.456 143 F N 2.074 122.256 119.950 0.387 0.000 2.186 143 F HA 0.139 4.670 4.527 0.008 0.000 0.299 143 F C 2.085 178.116 175.800 0.386 0.000 1.090 143 F CA 0.926 59.005 58.000 0.131 0.000 1.307 143 F CB -0.329 38.671 39.000 -0.000 0.000 1.019 143 F HN 0.144 nan 8.300 nan 0.000 0.489 144 L N -1.083 120.312 121.223 0.287 0.000 2.042 144 L HA -0.234 4.111 4.340 0.007 0.000 0.210 144 L C 1.352 178.190 176.870 -0.053 0.000 1.076 144 L CA 1.245 56.080 54.840 -0.009 0.000 0.749 144 L CB -0.522 41.126 42.059 -0.686 0.000 0.893 144 L HN 0.083 nan 8.230 nan 0.000 0.432 145 F N -2.430 117.705 119.950 0.309 0.000 2.639 145 F HA 0.136 4.667 4.527 0.007 0.000 0.300 145 F C 0.501 176.312 175.800 0.018 0.000 1.109 145 F CA -1.306 56.782 58.000 0.147 0.000 1.335 145 F CB -1.136 37.932 39.000 0.115 0.000 1.014 145 F HN -0.082 nan 8.300 nan 0.000 0.537 146 Y N 2.183 122.440 120.300 -0.070 0.000 2.620 146 Y HA 0.106 4.661 4.550 0.008 0.000 0.330 146 Y C 0.926 176.520 175.900 -0.510 0.000 1.186 146 Y CA 0.158 58.082 58.100 -0.294 0.000 1.467 146 Y CB 0.614 38.757 38.460 -0.529 0.000 1.262 146 Y HN 0.117 nan 8.280 nan 0.000 0.550 147 K N 3.574 123.282 120.400 -1.154 0.000 2.412 147 K HA 0.156 4.481 4.320 0.007 0.000 0.201 147 K C -0.672 175.300 176.600 -1.047 0.000 1.275 147 K CA 0.451 56.205 56.287 -0.888 0.000 0.910 147 K CB 0.616 32.855 32.500 -0.434 0.000 1.346 147 K HN 0.789 nan 8.250 nan 0.000 0.490 148 E N -0.732 118.844 120.200 -1.041 0.000 2.423 148 E HA 0.524 4.879 4.350 0.007 0.000 0.280 148 E C -0.360 176.113 176.600 -0.212 0.000 1.030 148 E CA -0.903 55.181 56.400 -0.526 0.000 0.812 148 E CB 1.784 31.318 29.700 -0.278 0.000 1.313 148 E HN 0.122 nan 8.360 nan 0.000 0.456 149 G N 0.454 109.239 108.800 -0.024 0.000 2.728 149 G HA2 -0.153 3.811 3.960 0.007 0.000 0.294 149 G HA3 -0.153 3.811 3.960 0.007 0.000 0.294 149 G C -0.610 174.404 174.900 0.190 0.000 1.342 149 G CA -0.443 44.690 45.100 0.055 0.000 0.866 149 G HN 0.634 nan 8.290 nan 0.000 0.534 150 I N 0.740 121.398 120.570 0.147 0.000 2.379 150 I HA 0.240 4.414 4.170 0.007 0.000 0.290 150 I C 0.433 176.732 176.117 0.303 0.000 1.063 150 I CA -0.435 60.983 61.300 0.196 0.000 1.351 150 I CB 0.837 38.937 38.000 0.167 0.000 1.410 150 I HN 0.510 nan 8.210 nan 0.000 0.505 151 Y N 8.311 128.741 120.300 0.217 0.000 2.537 151 Y HA 0.229 4.783 4.550 0.007 0.000 0.339 151 Y C -1.054 175.033 175.900 0.312 0.000 1.066 151 Y CA -0.211 58.036 58.100 0.246 0.000 1.357 151 Y CB 0.231 38.729 38.460 0.064 0.000 1.175 151 Y HN 0.418 nan 8.280 nan 0.000 0.525 152 F N 6.562 126.268 119.950 -0.406 0.000 2.562 152 F HA 0.384 4.914 4.527 0.005 0.000 0.319 152 F C -1.490 174.059 175.800 -0.418 0.000 1.154 152 F CA -0.793 56.929 58.000 -0.464 0.000 0.931 152 F CB 1.212 40.013 39.000 -0.331 0.000 1.198 152 F HN 0.482 nan 8.300 nan 0.000 0.444 153 E N 8.328 128.041 120.200 -0.811 0.000 2.141 153 E HA 0.494 4.849 4.350 0.007 0.000 0.259 153 E C -2.461 173.750 176.600 -0.648 0.000 0.883 153 E CA -2.707 53.341 56.400 -0.586 0.000 0.744 153 E CB 1.759 31.177 29.700 -0.470 0.000 1.150 153 E HN 0.293 nan 8.360 nan 0.000 0.420 154 P HA -0.065 nan 4.420 nan 0.000 0.219 154 P C -0.066 177.112 177.300 -0.203 0.000 1.146 154 P CA 0.914 63.871 63.100 -0.237 0.000 0.808 154 P CB 0.358 32.074 31.700 0.027 0.000 0.779 155 D N -2.123 118.111 120.400 -0.277 0.000 2.328 155 D HA 0.008 4.652 4.640 0.007 0.000 0.226 155 D C 0.289 176.368 176.300 -0.369 0.000 1.066 155 D CA 0.025 53.877 54.000 -0.247 0.000 0.861 155 D CB -0.837 39.869 40.800 -0.156 0.000 0.912 155 D HN 0.101 nan 8.370 nan 0.000 0.521 156 c N 0.594 118.912 118.600 -0.470 0.000 2.676 156 c HA 0.272 4.846 4.570 0.007 0.000 0.416 156 c C 0.994 175.003 174.090 -0.135 0.000 1.299 156 c CA -0.192 55.927 56.329 -0.351 0.000 2.048 156 c CB 0.129 42.302 42.510 -0.563 0.000 2.713 156 c HN 0.154 nan 8.230 nan 0.000 0.624 157 S N 2.109 117.791 115.700 -0.030 0.000 2.508 157 S HA 0.259 4.733 4.470 0.007 0.000 0.284 157 S C 0.792 175.360 174.600 -0.053 0.000 1.192 157 S CA -0.405 57.782 58.200 -0.022 0.000 1.070 157 S CB 1.249 64.455 63.200 0.010 0.000 1.004 157 S HN 0.831 nan 8.310 nan 0.000 0.493 158 S N 2.789 118.469 115.700 -0.032 0.000 2.558 158 S HA 0.050 4.525 4.470 0.007 0.000 0.217 158 S C 1.213 175.798 174.600 -0.026 0.000 0.975 158 S CA 0.505 58.690 58.200 -0.025 0.000 0.912 158 S CB -0.066 63.136 63.200 0.004 0.000 0.776 158 S HN 0.893 nan 8.310 nan 0.000 0.526 159 E N -0.082 120.103 120.200 -0.026 0.000 2.536 159 E HA 0.167 4.521 4.350 0.007 0.000 0.220 159 E C -0.465 176.114 176.600 -0.035 0.000 0.876 159 E CA -0.064 56.319 56.400 -0.027 0.000 1.190 159 E CB 0.169 29.859 29.700 -0.017 0.000 1.191 159 E HN 0.096 nan 8.360 nan 0.000 0.557 160 D N 1.312 121.691 120.400 -0.035 0.000 2.479 160 D HA 0.292 4.936 4.640 0.007 0.000 0.247 160 D C -1.100 175.168 176.300 -0.053 0.000 1.119 160 D CA -0.461 53.515 54.000 -0.040 0.000 0.922 160 D CB 0.612 41.396 40.800 -0.028 0.000 1.014 160 D HN -0.055 nan 8.370 nan 0.000 0.510 161 M N 1.858 121.419 119.600 -0.066 0.000 2.423 161 M HA 0.305 4.789 4.480 0.007 0.000 0.335 161 M C 0.190 176.446 176.300 -0.073 0.000 1.177 161 M CA -0.519 54.733 55.300 -0.080 0.000 1.038 161 M CB 1.885 34.429 32.600 -0.094 0.000 1.641 161 M HN 0.148 nan 8.290 nan 0.000 0.455 162 D N -0.736 119.624 120.400 -0.068 0.000 2.594 162 D HA 0.162 4.807 4.640 0.007 0.000 0.256 162 D C -0.768 175.555 176.300 0.039 0.000 1.393 162 D CA -0.124 53.856 54.000 -0.034 0.000 0.797 162 D CB -0.106 40.665 40.800 -0.048 0.000 1.110 162 D HN 0.546 nan 8.370 nan 0.000 0.495 163 H N -0.329 118.655 119.070 -0.143 0.000 3.099 163 H HA 0.586 5.146 4.556 0.007 0.000 0.342 163 H C -0.755 174.473 175.328 -0.167 0.000 1.054 163 H CA -0.584 55.367 56.048 -0.162 0.000 1.328 163 H CB 1.784 31.372 29.762 -0.289 0.000 1.876 163 H HN 0.067 nan 8.280 nan 0.000 0.495 164 G N 3.204 111.771 108.800 -0.387 0.000 2.338 164 G HA2 0.567 4.532 3.960 0.007 0.000 0.298 164 G HA3 0.567 4.532 3.960 0.007 0.000 0.298 164 G C -0.540 174.024 174.900 -0.560 0.000 1.140 164 G CA 0.129 45.017 45.100 -0.353 0.000 0.860 164 G HN 0.731 nan 8.290 nan 0.000 0.470 165 V N 0.259 119.938 119.914 -0.392 0.000 3.076 165 V HA 0.848 4.972 4.120 0.007 0.000 0.311 165 V C -1.230 174.763 176.094 -0.169 0.000 1.346 165 V CA -1.320 60.772 62.300 -0.347 0.000 1.056 165 V CB 1.657 33.268 31.823 -0.353 0.000 1.093 165 V HN 0.736 nan 8.190 nan 0.000 0.468 166 L N 0.698 121.856 121.223 -0.109 0.000 2.406 166 L HA 0.761 5.105 4.340 0.007 0.000 0.272 166 L C -0.784 176.121 176.870 0.059 0.000 0.980 166 L CA -0.333 54.500 54.840 -0.011 0.000 0.831 166 L CB 1.792 43.857 42.059 0.010 0.000 1.253 166 L HN 0.640 nan 8.230 nan 0.000 0.406 167 V N 5.961 125.927 119.914 0.086 0.000 2.427 167 V HA 0.147 4.272 4.120 0.007 0.000 0.268 167 V C 0.960 177.218 176.094 0.274 0.000 1.046 167 V CA 0.210 62.622 62.300 0.186 0.000 0.970 167 V CB 1.192 33.084 31.823 0.116 0.000 1.001 167 V HN 0.690 nan 8.190 nan 0.000 0.476 168 V N 2.073 122.200 119.914 0.354 0.000 3.578 168 V HA 0.814 4.939 4.120 0.007 0.000 0.290 168 V C 0.682 177.016 176.094 0.399 0.000 1.376 168 V CA 0.765 63.305 62.300 0.399 0.000 1.083 168 V CB -0.234 31.828 31.823 0.398 0.000 0.911 168 V HN 1.072 nan 8.190 nan 0.000 0.433 169 G N -0.054 108.980 108.800 0.390 0.000 2.345 169 G HA2 0.471 4.435 3.960 0.007 0.000 0.285 169 G HA3 0.471 4.435 3.960 0.007 0.000 0.285 169 G C -1.461 173.663 174.900 0.375 0.000 1.297 169 G CA -0.056 45.178 45.100 0.223 0.000 0.875 169 G HN 1.317 nan 8.290 nan 0.000 0.506 170 Y N -2.467 117.867 120.300 0.056 0.000 2.702 170 Y HA 0.842 5.398 4.550 0.010 0.000 0.336 170 Y C 0.136 175.796 175.900 -0.400 0.000 1.203 170 Y CA -0.389 57.615 58.100 -0.161 0.000 1.072 170 Y CB 1.003 39.287 38.460 -0.294 0.000 1.327 170 Y HN 2.039 nan 8.280 nan 0.000 0.456 171 G N 0.457 108.873 108.800 -0.640 0.000 2.494 171 G HA2 0.566 4.530 3.960 0.007 0.000 0.308 171 G HA3 0.566 4.530 3.960 0.007 0.000 0.308 171 G C -2.248 172.217 174.900 -0.725 0.000 1.263 171 G CA -0.424 44.254 45.100 -0.704 0.000 0.840 171 G HN 1.314 nan 8.290 nan 0.000 0.479 172 F N -0.823 118.862 119.950 -0.442 0.000 2.601 172 F HA 0.852 5.384 4.527 0.008 0.000 0.309 172 F C -0.465 175.413 175.800 0.130 0.000 1.089 172 F CA -1.193 56.727 58.000 -0.134 0.000 0.940 172 F CB 1.376 40.315 39.000 -0.102 0.000 1.273 172 F HN 0.551 nan 8.300 nan 0.000 0.450 179 N N 1.485 120.142 118.700 -0.072 0.000 2.641 179 N HA -0.230 4.515 4.740 0.007 0.000 0.267 179 N C 0.290 175.782 175.510 -0.029 0.000 1.087 179 N CA 0.483 53.479 53.050 -0.089 0.000 0.731 179 N CB -0.751 37.624 38.487 -0.188 0.000 0.886 179 N HN 0.434 nan 8.380 nan 0.000 0.547 180 N N -0.326 118.383 118.700 0.016 0.000 2.171 180 N HA 0.045 4.789 4.740 0.007 0.000 0.212 180 N C -0.397 175.212 175.510 0.165 0.000 1.184 180 N CA 0.051 53.160 53.050 0.098 0.000 0.888 180 N CB 0.665 39.220 38.487 0.115 0.000 1.038 180 N HN 0.313 nan 8.380 nan 0.000 0.517 181 K N 0.472 120.916 120.400 0.073 0.000 2.098 181 K HA 0.353 4.677 4.320 0.007 0.000 0.261 181 K C -1.093 175.524 176.600 0.028 0.000 0.987 181 K CA -0.647 55.633 56.287 -0.012 0.000 0.916 181 K CB 1.008 33.429 32.500 -0.132 0.000 1.039 181 K HN 0.211 nan 8.250 nan 0.000 0.455 182 Y N -1.971 118.288 120.300 -0.069 0.000 2.597 182 Y HA 0.502 5.057 4.550 0.008 0.000 0.340 182 Y C -1.782 174.057 175.900 -0.102 0.000 1.097 182 Y CA -1.713 56.364 58.100 -0.038 0.000 1.037 182 Y CB 0.611 39.127 38.460 0.093 0.000 1.305 182 Y HN 0.502 nan 8.280 nan 0.000 0.463 183 W N 3.103 124.644 121.300 0.403 0.000 2.390 183 W HA 0.578 5.240 4.660 0.003 0.000 0.312 183 W C -0.892 175.905 176.519 0.464 0.000 1.123 183 W CA -0.748 56.814 57.345 0.362 0.000 1.202 183 W CB 1.574 31.193 29.460 0.265 0.000 1.251 183 W HN 0.483 nan 8.180 nan 0.000 0.511 184 L N 5.152 126.774 121.223 0.666 0.000 2.260 184 L HA 0.488 4.832 4.340 0.007 0.000 0.289 184 L C -0.618 176.542 176.870 0.484 0.000 1.057 184 L CA -0.364 54.795 54.840 0.532 0.000 0.811 184 L CB 0.326 42.636 42.059 0.419 0.000 1.184 184 L HN 0.197 nan 8.230 nan 0.000 0.429 185 V N 5.537 125.715 119.914 0.440 0.000 2.448 185 V HA 0.388 4.512 4.120 0.007 0.000 0.295 185 V C 0.028 176.207 176.094 0.143 0.000 1.025 185 V CA -0.966 61.506 62.300 0.288 0.000 0.859 185 V CB 1.605 33.553 31.823 0.208 0.000 0.988 185 V HN 0.645 nan 8.190 nan 0.000 0.431 186 K N 3.937 124.282 120.400 -0.092 0.000 2.276 186 K HA 0.288 4.613 4.320 0.007 0.000 0.285 186 K C -0.201 176.173 176.600 -0.377 0.000 1.062 186 K CA -0.303 55.602 56.287 -0.637 0.000 0.918 186 K CB 0.612 32.851 32.500 -0.436 0.000 1.055 186 K HN 0.717 nan 8.250 nan 0.000 0.477 187 N N 0.665 119.129 118.700 -0.393 0.000 2.491 187 N HA 0.191 4.936 4.740 0.007 0.000 0.279 187 N C -0.625 174.638 175.510 -0.411 0.000 1.236 187 N CA -0.444 52.340 53.050 -0.443 0.000 0.982 187 N CB 1.344 39.444 38.487 -0.645 0.000 1.194 187 N HN 0.517 nan 8.380 nan 0.000 0.582 188 S N -0.498 114.905 115.700 -0.496 0.000 2.668 188 S HA 0.285 4.759 4.470 0.007 0.000 0.244 188 S C -0.568 173.890 174.600 -0.237 0.000 1.140 188 S CA -0.670 57.252 58.200 -0.463 0.000 1.134 188 S CB -0.550 62.233 63.200 -0.696 0.000 0.954 188 S HN 0.525 nan 8.310 nan 0.000 0.490 189 W N 2.255 123.337 121.300 -0.364 0.000 2.926 189 W HA 0.608 5.273 4.660 0.008 0.000 0.419 189 W C 1.130 177.561 176.519 -0.146 0.000 0.993 189 W CA -0.636 56.517 57.345 -0.320 0.000 2.025 189 W CB -0.325 28.818 29.460 -0.529 0.000 1.152 189 W HN 0.739 nan 8.180 nan 0.000 0.659 190 G N 1.806 110.644 108.800 0.064 0.000 2.888 190 G HA2 -0.325 3.640 3.960 0.007 0.000 0.441 190 G HA3 -0.325 3.640 3.960 0.007 0.000 0.441 190 G C 0.844 175.837 174.900 0.155 0.000 1.461 190 G CA 0.062 45.207 45.100 0.075 0.000 0.897 190 G HN 0.406 nan 8.290 nan 0.000 0.547 191 E N -0.411 119.866 120.200 0.129 0.000 2.482 191 E HA 0.029 4.383 4.350 0.007 0.000 0.196 191 E C 1.322 178.017 176.600 0.158 0.000 1.047 191 E CA 1.240 57.731 56.400 0.151 0.000 0.869 191 E CB 0.091 29.861 29.700 0.117 0.000 0.836 191 E HN 0.495 nan 8.360 nan 0.000 0.520 192 E N 0.278 120.576 120.200 0.164 0.000 2.442 192 E HA -0.016 4.339 4.350 0.007 0.000 0.195 192 E C -0.173 176.538 176.600 0.184 0.000 1.030 192 E CA 0.122 56.604 56.400 0.137 0.000 0.869 192 E CB -0.139 29.622 29.700 0.102 0.000 0.857 192 E HN 0.355 nan 8.360 nan 0.000 0.505 193 W N 1.984 123.329 121.300 0.074 0.000 2.261 193 W HA 0.381 5.045 4.660 0.006 0.000 0.323 193 W C 1.237 177.809 176.519 0.089 0.000 1.243 193 W CA 1.221 58.624 57.345 0.097 0.000 1.210 193 W CB 0.563 30.135 29.460 0.186 0.000 1.149 193 W HN 0.302 nan 8.180 nan 0.000 0.562 194 G N 4.337 112.594 108.800 -0.905 0.000 2.582 194 G HA2 -0.347 3.617 3.960 0.007 0.000 0.288 194 G HA3 -0.347 3.617 3.960 0.007 0.000 0.288 194 G C -0.168 174.553 174.900 -0.299 0.000 1.247 194 G CA 0.560 45.156 45.100 -0.839 0.000 0.972 194 G HN 0.686 nan 8.290 nan 0.000 0.557 195 M N 2.135 121.699 119.600 -0.060 0.000 2.923 195 M HA 0.433 4.918 4.480 0.007 0.000 0.311 195 M C 1.332 177.717 176.300 0.142 0.000 1.376 195 M CA 0.867 56.178 55.300 0.018 0.000 1.468 195 M CB 0.295 32.930 32.600 0.058 0.000 1.151 195 M HN 2.000 nan 8.290 nan 0.000 0.517 196 G N 1.226 110.091 108.800 0.109 0.000 2.321 196 G HA2 -0.195 3.770 3.960 0.007 0.000 0.287 196 G HA3 -0.195 3.770 3.960 0.007 0.000 0.287 196 G C 0.765 175.842 174.900 0.296 0.000 1.018 196 G CA 0.576 45.780 45.100 0.175 0.000 0.855 196 G HN 1.149 nan 8.290 nan 0.000 0.507 197 G N -2.958 106.031 108.800 0.316 0.000 2.201 197 G HA2 -0.163 3.801 3.960 0.007 0.000 0.212 197 G HA3 -0.163 3.801 3.960 0.007 0.000 0.212 197 G C 0.225 175.280 174.900 0.258 0.000 0.994 197 G CA 0.465 45.753 45.100 0.314 0.000 0.644 197 G HN 1.118 nan 8.290 nan 0.000 0.508 198 Y N -0.785 119.670 120.300 0.259 0.000 2.496 198 Y HA 0.735 5.289 4.550 0.007 0.000 0.331 198 Y C 0.319 176.347 175.900 0.214 0.000 1.140 198 Y CA -0.585 57.653 58.100 0.230 0.000 1.166 198 Y CB 2.275 40.818 38.460 0.138 0.000 1.249 198 Y HN 0.357 nan 8.280 nan 0.000 0.479 199 V N 2.656 122.744 119.914 0.290 0.000 2.760 199 V HA 0.457 4.581 4.120 0.007 0.000 0.309 199 V C -1.434 174.708 176.094 0.080 0.000 1.077 199 V CA -1.136 61.131 62.300 -0.055 0.000 0.910 199 V CB 1.764 33.376 31.823 -0.352 0.000 1.008 199 V HN 0.711 nan 8.190 nan 0.000 0.424 200 K N 7.494 127.914 120.400 0.032 0.000 2.267 200 K HA 0.548 4.872 4.320 0.007 0.000 0.282 200 K C -0.680 176.052 176.600 0.220 0.000 1.078 200 K CA -0.123 56.219 56.287 0.092 0.000 0.903 200 K CB 1.036 33.370 32.500 -0.277 0.000 1.111 200 K HN 0.659 nan 8.250 nan 0.000 0.475 201 M N 2.076 121.916 119.600 0.400 0.000 2.336 201 M HA 0.321 4.805 4.480 0.007 0.000 0.342 201 M C 0.109 176.730 176.300 0.536 0.000 1.128 201 M CA -0.890 54.713 55.300 0.506 0.000 1.016 201 M CB 1.779 34.700 32.600 0.535 0.000 1.665 201 M HN 0.562 nan 8.290 nan 0.000 0.445 202 A N 3.238 126.325 122.820 0.446 0.000 2.580 202 A HA 0.052 4.377 4.320 0.007 0.000 0.244 202 A C -0.103 177.689 177.584 0.347 0.000 1.045 202 A CA 0.581 52.796 52.037 0.297 0.000 0.761 202 A CB -0.100 18.979 19.000 0.131 0.000 0.962 202 A HN 0.832 nan 8.150 nan 0.000 0.512 203 K N 2.042 122.511 120.400 0.116 0.000 2.270 203 K HA 0.406 4.730 4.320 0.007 0.000 0.255 203 K C -0.807 175.774 176.600 -0.031 0.000 0.936 203 K CA -0.480 55.748 56.287 -0.098 0.000 0.809 203 K CB 0.791 32.821 32.500 -0.783 0.000 1.131 203 K HN 0.685 nan 8.250 nan 0.000 0.427 204 D N 2.546 122.988 120.400 0.070 0.000 2.907 204 D HA -0.150 4.494 4.640 0.007 0.000 0.226 204 D C -0.774 175.570 176.300 0.073 0.000 1.141 204 D CA 0.822 54.853 54.000 0.052 0.000 0.779 204 D CB -0.566 40.206 40.800 -0.047 0.000 1.095 204 D HN 0.647 nan 8.370 nan 0.000 0.430 205 R N 0.244 120.832 120.500 0.146 0.000 3.026 205 R HA 0.286 4.630 4.340 0.007 0.000 0.317 205 R C 0.142 176.574 176.300 0.219 0.000 1.278 205 R CA -0.633 55.563 56.100 0.161 0.000 1.407 205 R CB 0.489 30.897 30.300 0.179 0.000 1.368 205 R HN 0.084 nan 8.270 nan 0.000 0.612 206 R N 1.282 121.880 120.500 0.163 0.000 3.267 206 R HA -0.227 4.118 4.340 0.007 0.000 0.254 206 R C -0.376 176.022 176.300 0.164 0.000 0.993 206 R CA 0.511 56.698 56.100 0.145 0.000 0.670 206 R CB -1.619 28.757 30.300 0.126 0.000 1.125 206 R HN 0.638 nan 8.270 nan 0.000 0.434 207 N N 0.540 119.354 118.700 0.189 0.000 2.714 207 N HA -0.250 4.494 4.740 0.007 0.000 0.253 207 N C -0.298 175.321 175.510 0.181 0.000 1.024 207 N CA 1.255 54.410 53.050 0.175 0.000 0.726 207 N CB -0.736 37.809 38.487 0.097 0.000 0.908 207 N HN 0.603 nan 8.380 nan 0.000 0.542 208 H N 0.578 119.744 119.070 0.159 0.000 3.157 208 H HA 0.048 4.608 4.556 0.006 0.000 0.299 208 H C 1.035 176.413 175.328 0.084 0.000 0.961 208 H CA 1.628 57.747 56.048 0.118 0.000 1.428 208 H CB 0.178 30.054 29.762 0.190 0.000 1.459 208 H HN 0.629 nan 8.280 nan 0.000 0.566 209 c N 2.969 121.323 118.600 -0.409 0.000 4.320 209 c HA -0.218 4.357 4.570 0.007 0.000 0.281 209 c C 1.611 175.628 174.090 -0.122 0.000 1.432 209 c CA 1.072 57.234 56.329 -0.278 0.000 1.884 209 c CB -2.280 40.070 42.510 -0.266 0.000 1.378 209 c HN 1.269 nan 8.230 nan 0.000 0.771 210 G N -0.639 108.121 108.800 -0.068 0.000 2.137 210 G HA2 -0.329 3.635 3.960 0.007 0.000 0.237 210 G HA3 -0.329 3.635 3.960 0.007 0.000 0.237 210 G C 0.502 175.356 174.900 -0.077 0.000 1.002 210 G CA 0.443 45.509 45.100 -0.056 0.000 0.702 210 G HN 0.931 nan 8.290 nan 0.000 0.515 211 I N -0.061 120.463 120.570 -0.077 0.000 2.335 211 I HA 0.039 4.214 4.170 0.007 0.000 0.251 211 I C 2.442 178.424 176.117 -0.226 0.000 1.129 211 I CA 2.116 63.314 61.300 -0.171 0.000 1.402 211 I CB 0.025 37.891 38.000 -0.224 0.000 1.069 211 I HN 0.418 nan 8.210 nan 0.000 0.424 212 A N -1.203 121.529 122.820 -0.147 0.000 2.345 212 A HA 0.132 4.456 4.320 0.007 0.000 0.225 212 A C 2.043 179.587 177.584 -0.066 0.000 1.243 212 A CA 0.399 52.364 52.037 -0.119 0.000 0.875 212 A CB -0.211 18.755 19.000 -0.056 0.000 0.929 212 A HN 0.374 nan 8.150 nan 0.000 0.502 213 S N -0.244 115.416 115.700 -0.066 0.000 2.446 213 S HA 0.294 4.768 4.470 0.007 0.000 0.225 213 S C 1.024 175.590 174.600 -0.056 0.000 1.016 213 S CA 0.857 59.028 58.200 -0.049 0.000 0.943 213 S CB 0.173 63.343 63.200 -0.050 0.000 0.786 213 S HN 0.864 nan 8.310 nan 0.000 0.508 214 A N 0.948 123.723 122.820 -0.074 0.000 3.409 214 A HA 0.736 5.060 4.320 0.007 0.000 0.282 214 A C -0.245 177.295 177.584 -0.073 0.000 1.064 214 A CA -0.439 51.551 52.037 -0.078 0.000 0.889 214 A CB 0.143 19.079 19.000 -0.106 0.000 1.251 214 A HN 0.302 nan 8.150 nan 0.000 0.538 215 A N 1.029 123.823 122.820 -0.044 0.000 2.305 215 A HA 0.903 5.227 4.320 0.007 0.000 0.322 215 A C 0.354 177.972 177.584 0.055 0.000 1.187 215 A CA 0.247 52.276 52.037 -0.014 0.000 0.825 215 A CB 0.648 19.625 19.000 -0.038 0.000 1.164 215 A HN 1.790 nan 8.150 nan 0.000 0.498 216 S N 0.407 116.180 115.700 0.122 0.000 2.625 216 S HA 0.856 5.330 4.470 0.007 0.000 0.271 216 S C -0.990 173.804 174.600 0.323 0.000 1.161 216 S CA -0.577 57.733 58.200 0.183 0.000 0.820 216 S CB 1.128 64.431 63.200 0.171 0.000 1.137 216 S HN 1.761 nan 8.310 nan 0.000 0.470 217 Y N -2.151 118.228 120.300 0.130 0.000 2.581 217 Y HA 0.860 5.413 4.550 0.006 0.000 0.337 217 Y C -3.412 172.260 175.900 -0.380 0.000 1.108 217 Y CA -2.494 55.547 58.100 -0.098 0.000 1.033 217 Y CB 0.964 39.386 38.460 -0.063 0.000 1.318 217 Y HN 0.578 nan 8.280 nan 0.000 0.459 218 P HA 0.216 nan 4.420 nan 0.000 0.282 218 P C -0.650 176.568 177.300 -0.138 0.000 1.249 218 P CA -0.200 62.523 63.100 -0.629 0.000 0.806 218 P CB 1.631 32.830 31.700 -0.835 0.000 0.984 219 T N -0.393 114.095 114.554 -0.111 0.000 2.799 219 T HA 0.565 4.919 4.350 0.007 0.000 0.286 219 T C 0.222 174.905 174.700 -0.029 0.000 0.973 219 T CA -0.548 61.540 62.100 -0.020 0.000 1.035 219 T CB 0.635 69.474 68.868 -0.048 0.000 0.932 219 T HN 0.173 nan 8.240 nan 0.000 0.469 220 V N 0.000 119.909 119.914 -0.009 0.000 2.409 220 V HA 0.000 4.124 4.120 0.007 0.000 0.244 220 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 220 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556