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 1m7d_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKL ScVASGFTFS NYWMEWVRQS PEKGLEWVAE DATA SEQUENCE ISNNYATHYA ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTRGGAVGM DATA SEQUENCE DYWGQGTSVT VSSATTTAPS VYPLVPGCSD TSGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKVDLIKEP SGP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.543 176.600 -0.095 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 V N 2.673 122.439 119.914 -0.246 0.000 2.555 2 V HA 0.205 4.325 4.120 -0.001 0.000 0.286 2 V C -0.027 175.950 176.094 -0.195 0.000 1.044 2 V CA 0.474 62.578 62.300 -0.327 0.000 1.026 2 V CB 1.152 32.331 31.823 -1.073 0.000 0.981 2 V HN 0.061 nan 8.190 nan 0.000 0.480 3 K N 4.009 124.400 120.400 -0.015 0.000 2.443 3 K HA 0.749 5.068 4.320 -0.001 0.000 0.252 3 K C -1.881 174.776 176.600 0.095 0.000 0.933 3 K CA -0.548 55.756 56.287 0.028 0.000 0.792 3 K CB 2.153 34.666 32.500 0.022 0.000 1.185 3 K HN 0.445 nan 8.250 nan 0.000 0.425 4 V N 3.253 123.223 119.914 0.094 0.000 2.577 4 V HA 0.376 4.496 4.120 -0.001 0.000 0.303 4 V C -1.104 175.041 176.094 0.085 0.000 1.042 4 V CA -0.747 61.616 62.300 0.104 0.000 0.872 4 V CB 1.618 33.508 31.823 0.113 0.000 0.998 4 V HN 0.874 nan 8.190 nan 0.000 0.423 5 E N 3.011 123.248 120.200 0.061 0.000 2.265 5 E HA 0.562 4.911 4.350 -0.001 0.000 0.262 5 E C -1.023 175.622 176.600 0.075 0.000 0.889 5 E CA -0.538 55.903 56.400 0.068 0.000 0.789 5 E CB 1.711 31.442 29.700 0.052 0.000 1.221 5 E HN 0.774 nan 8.360 nan 0.000 0.414 6 E N 1.328 121.595 120.200 0.111 0.000 2.280 6 E HA 0.619 4.969 4.350 -0.001 0.000 0.261 6 E C -0.783 175.898 176.600 0.134 0.000 1.088 6 E CA -0.492 56.013 56.400 0.175 0.000 0.915 6 E CB 1.615 31.480 29.700 0.274 0.000 1.141 6 E HN 0.476 nan 8.360 nan 0.000 0.433 7 S N -1.407 114.378 115.700 0.141 0.000 2.615 7 S HA 0.654 5.123 4.470 -0.001 0.000 0.268 7 S C 0.352 174.975 174.600 0.037 0.000 1.146 7 S CA -0.586 57.656 58.200 0.069 0.000 0.818 7 S CB 1.228 64.458 63.200 0.051 0.000 1.111 7 S HN 1.135 nan 8.310 nan 0.000 0.465 8 G N -0.624 108.168 108.800 -0.014 0.000 2.168 8 G HA2 0.160 4.119 3.960 -0.001 0.000 0.197 8 G HA3 0.160 4.119 3.960 -0.001 0.000 0.197 8 G C 0.624 175.460 174.900 -0.106 0.000 0.997 8 G CA 0.153 45.217 45.100 -0.060 0.000 0.658 8 G HN 1.519 nan 8.290 nan 0.000 0.513 9 G N -0.671 108.073 108.800 -0.093 0.000 2.621 9 G HA2 0.831 4.790 3.960 -0.001 0.000 0.271 9 G HA3 0.831 4.790 3.960 -0.001 0.000 0.271 9 G C 0.659 175.488 174.900 -0.119 0.000 1.236 9 G CA 0.818 45.847 45.100 -0.118 0.000 0.958 9 G HN 1.759 nan 8.290 nan 0.000 0.512 10 G N -1.867 106.859 108.800 -0.124 0.000 2.352 10 G HA2 0.451 4.410 3.960 -0.001 0.000 0.283 10 G HA3 0.451 4.410 3.960 -0.001 0.000 0.283 10 G C -1.766 173.072 174.900 -0.104 0.000 1.308 10 G CA -0.298 44.728 45.100 -0.123 0.000 0.892 10 G HN 1.271 nan 8.290 nan 0.000 0.504 11 L N 0.354 121.531 121.223 -0.077 0.000 2.295 11 L HA 0.856 5.196 4.340 -0.001 0.000 0.285 11 L C -0.260 176.600 176.870 -0.016 0.000 1.035 11 L CA -0.540 54.282 54.840 -0.031 0.000 0.806 11 L CB 1.593 43.665 42.059 0.021 0.000 1.214 11 L HN 0.658 nan 8.230 nan 0.000 0.426 12 V N 3.980 123.891 119.914 -0.004 0.000 3.040 12 V HA 0.504 4.624 4.120 -0.001 0.000 0.312 12 V C -0.414 175.691 176.094 0.018 0.000 1.115 12 V CA -0.826 61.468 62.300 -0.011 0.000 0.998 12 V CB 2.017 33.812 31.823 -0.048 0.000 1.042 12 V HN 0.827 nan 8.190 nan 0.000 0.433 13 Q N 3.170 122.977 119.800 0.012 0.000 2.199 13 Q HA 0.358 4.698 4.340 -0.001 0.000 0.232 13 Q C -1.963 174.046 176.000 0.016 0.000 0.969 13 Q CA -1.788 54.028 55.803 0.021 0.000 0.925 13 Q CB 0.998 29.744 28.738 0.014 0.000 1.198 13 Q HN 0.482 nan 8.270 nan 0.000 0.494 14 P HA 0.001 nan 4.420 nan 0.000 0.263 14 P C -0.085 177.221 177.300 0.010 0.000 1.386 14 P CA 0.728 63.840 63.100 0.020 0.000 0.797 14 P CB -0.303 31.411 31.700 0.023 0.000 1.381 15 G N -0.475 108.332 108.800 0.011 0.000 2.341 15 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.278 15 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.278 15 G C 0.374 175.272 174.900 -0.003 0.000 1.111 15 G CA -0.489 44.617 45.100 0.010 0.000 0.982 15 G HN 0.629 nan 8.290 nan 0.000 0.502 16 G N -0.752 108.041 108.800 -0.012 0.000 2.531 16 G HA2 0.784 4.743 3.960 -0.001 0.000 0.281 16 G HA3 0.784 4.743 3.960 -0.001 0.000 0.281 16 G C 0.164 175.031 174.900 -0.056 0.000 1.382 16 G CA 0.340 45.420 45.100 -0.032 0.000 1.045 16 G HN 0.896 nan 8.290 nan 0.000 0.533 17 S N -1.123 114.529 115.700 -0.080 0.000 2.689 17 S HA 0.787 5.257 4.470 -0.001 0.000 0.306 17 S C -0.478 174.027 174.600 -0.158 0.000 1.104 17 S CA -0.460 57.666 58.200 -0.124 0.000 0.973 17 S CB 1.640 64.773 63.200 -0.112 0.000 1.121 17 S HN 0.733 nan 8.310 nan 0.000 0.523 18 M N 1.910 121.375 119.600 -0.225 0.000 2.484 18 M HA 0.404 4.884 4.480 -0.001 0.000 0.292 18 M C -2.403 173.710 176.300 -0.311 0.000 1.123 18 M CA -0.411 54.740 55.300 -0.248 0.000 0.910 18 M CB 1.569 34.006 32.600 -0.273 0.000 1.782 18 M HN 0.590 nan 8.290 nan 0.000 0.512 19 K N 4.453 124.699 120.400 -0.257 0.000 2.345 19 K HA 0.747 5.067 4.320 -0.001 0.000 0.255 19 K C -1.997 174.467 176.600 -0.226 0.000 0.934 19 K CA -0.619 55.516 56.287 -0.254 0.000 0.801 19 K CB 1.544 33.937 32.500 -0.178 0.000 1.137 19 K HN 0.776 nan 8.250 nan 0.000 0.424 20 L N 2.137 123.181 121.223 -0.297 0.000 2.334 20 L HA 0.527 4.866 4.340 -0.001 0.000 0.272 20 L C -0.339 176.552 176.870 0.036 0.000 1.020 20 L CA -0.927 53.776 54.840 -0.229 0.000 0.812 20 L CB 2.053 43.773 42.059 -0.564 0.000 1.264 20 L HN 0.629 nan 8.230 nan 0.000 0.439 21 S N 0.287 116.109 115.700 0.203 0.000 2.568 21 S HA 0.589 5.058 4.470 -0.001 0.000 0.293 21 S C -1.212 173.573 174.600 0.307 0.000 1.089 21 S CA -0.611 57.768 58.200 0.297 0.000 0.945 21 S CB 2.182 65.543 63.200 0.269 0.000 1.077 21 S HN 0.710 nan 8.310 nan 0.000 0.485 22 c N 2.705 121.393 118.600 0.147 0.000 2.551 22 c HA 0.781 5.350 4.570 -0.001 0.000 0.332 22 c C -1.281 172.763 174.090 -0.077 0.000 1.139 22 c CA -0.211 56.151 56.329 0.055 0.000 1.328 22 c CB -0.120 42.355 42.510 -0.058 0.000 1.903 22 c HN 0.690 nan 8.230 nan 0.000 0.459 23 V N 5.706 125.589 119.914 -0.052 0.000 2.409 23 V HA 0.813 4.932 4.120 -0.001 0.000 0.291 23 V C 0.584 176.643 176.094 -0.058 0.000 1.020 23 V CA -0.037 62.195 62.300 -0.114 0.000 0.848 23 V CB 1.294 33.068 31.823 -0.082 0.000 0.990 23 V HN 1.180 nan 8.190 nan 0.000 0.430 24 A N 4.027 126.787 122.820 -0.100 0.000 2.311 24 A HA 1.026 5.346 4.320 -0.001 0.000 0.334 24 A C -0.036 177.480 177.584 -0.113 0.000 1.139 24 A CA -0.181 51.884 52.037 0.047 0.000 0.830 24 A CB 1.749 20.964 19.000 0.358 0.000 1.234 24 A HN 1.307 nan 8.150 nan 0.000 0.483 25 S N -1.104 114.571 115.700 -0.041 0.000 2.567 25 S HA 0.673 5.142 4.470 -0.001 0.000 0.270 25 S C 0.243 174.852 174.600 0.015 0.000 1.152 25 S CA 0.295 58.434 58.200 -0.103 0.000 0.835 25 S CB 0.971 64.135 63.200 -0.059 0.000 1.115 25 S HN 2.689 nan 8.310 nan 0.000 0.459 26 G N 0.176 108.973 108.800 -0.005 0.000 2.176 26 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.232 26 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.232 26 G C -0.226 174.796 174.900 0.203 0.000 0.986 26 G CA 0.415 45.565 45.100 0.083 0.000 0.643 26 G HN 2.078 nan 8.290 nan 0.000 0.522 27 F N -1.711 118.238 119.950 -0.001 0.000 2.693 27 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 27 F C -0.131 175.758 175.800 0.148 0.000 1.129 27 F CA -0.976 57.051 58.000 0.046 0.000 0.948 27 F CB 0.590 39.557 39.000 -0.054 0.000 1.315 27 F HN -0.028 nan 8.300 nan 0.000 0.447 28 T N 3.923 118.637 114.554 0.268 0.000 2.933 28 T HA 0.013 4.363 4.350 -0.001 0.000 0.263 28 T C 0.953 175.798 174.700 0.243 0.000 0.925 28 T CA 0.331 62.535 62.100 0.174 0.000 1.156 28 T CB -0.844 68.131 68.868 0.178 0.000 0.916 28 T HN 0.600 nan 8.240 nan 0.000 0.601 29 F N 3.633 123.437 119.950 -0.243 0.000 2.085 29 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 29 F C 2.582 178.495 175.800 0.188 0.000 1.096 29 F CA 2.320 60.210 58.000 -0.184 0.000 1.227 29 F CB -0.453 38.375 39.000 -0.288 0.000 0.983 29 F HN 0.587 nan 8.300 nan 0.000 0.482 30 S N -0.228 115.617 115.700 0.243 0.000 2.440 30 S HA -0.207 4.262 4.470 -0.001 0.000 0.238 30 S C 1.558 176.195 174.600 0.061 0.000 1.010 30 S CA 1.376 59.676 58.200 0.167 0.000 0.972 30 S CB -0.719 62.585 63.200 0.173 0.000 0.774 30 S HN 0.501 nan 8.310 nan 0.000 0.501 31 N N 0.492 119.210 118.700 0.029 0.000 2.461 31 N HA 0.214 4.954 4.740 -0.001 0.000 0.188 31 N C -0.934 174.302 175.510 -0.456 0.000 1.134 31 N CA 0.332 53.255 53.050 -0.212 0.000 0.878 31 N CB -0.056 38.229 38.487 -0.336 0.000 0.972 31 N HN 0.566 nan 8.380 nan 0.000 0.456 32 Y N -1.314 118.987 120.300 0.002 0.000 2.499 32 Y HA 0.351 4.901 4.550 -0.001 0.000 0.347 32 Y C -0.053 175.892 175.900 0.074 0.000 0.987 32 Y CA -1.328 56.756 58.100 -0.027 0.000 1.044 32 Y CB 0.826 39.271 38.460 -0.025 0.000 1.245 32 Y HN -0.115 nan 8.280 nan 0.000 0.461 33 W N 2.945 124.283 121.300 0.064 0.000 2.184 33 W HA 0.450 5.109 4.660 -0.001 0.000 0.338 33 W C -0.464 176.045 176.519 -0.016 0.000 1.257 33 W CA -1.247 56.109 57.345 0.018 0.000 1.243 33 W CB 0.304 29.782 29.460 0.029 0.000 1.122 33 W HN 0.198 nan 8.180 nan 0.000 0.585 34 M N 1.849 121.571 119.600 0.204 0.000 2.530 34 M HA 0.341 4.820 4.480 -0.001 0.000 0.307 34 M C -0.124 176.218 176.300 0.069 0.000 1.161 34 M CA -0.928 54.411 55.300 0.064 0.000 0.903 34 M CB 2.018 34.636 32.600 0.030 0.000 1.711 34 M HN 0.349 nan 8.290 nan 0.000 0.451 35 E N 0.849 121.015 120.200 -0.057 0.000 2.359 35 E HA 0.555 4.904 4.350 -0.001 0.000 0.266 35 E C -1.641 174.819 176.600 -0.234 0.000 0.920 35 E CA -0.372 56.032 56.400 0.007 0.000 0.788 35 E CB 2.419 32.156 29.700 0.062 0.000 1.279 35 E HN 0.656 nan 8.360 nan 0.000 0.438 36 W N 0.424 121.752 121.300 0.047 0.000 2.781 36 W HA 0.473 5.133 4.660 -0.001 0.000 0.333 36 W C -0.961 175.564 176.519 0.009 0.000 1.047 36 W CA -0.501 56.868 57.345 0.040 0.000 1.236 36 W CB 1.807 31.317 29.460 0.084 0.000 1.394 36 W HN 0.091 nan 8.180 nan 0.000 0.466 37 V N 4.429 124.506 119.914 0.272 0.000 2.709 37 V HA 0.594 4.714 4.120 -0.001 0.000 0.308 37 V C -0.232 176.015 176.094 0.255 0.000 1.062 37 V CA -1.256 61.181 62.300 0.228 0.000 0.901 37 V CB 1.790 33.709 31.823 0.161 0.000 1.003 37 V HN 0.570 nan 8.190 nan 0.000 0.425 38 R N 3.196 123.723 120.500 0.044 0.000 2.832 38 R HA 0.826 5.166 4.340 -0.001 0.000 0.271 38 R C -0.913 175.398 176.300 0.018 0.000 0.996 38 R CA -0.864 55.095 56.100 -0.234 0.000 0.977 38 R CB 2.247 31.996 30.300 -0.919 0.000 1.168 38 R HN 0.687 nan 8.270 nan 0.000 0.482 39 Q N 1.812 121.630 119.800 0.031 0.000 2.292 39 Q HA 0.362 4.702 4.340 -0.001 0.000 0.270 39 Q C -1.617 174.420 176.000 0.061 0.000 1.024 39 Q CA -0.586 55.294 55.803 0.129 0.000 0.768 39 Q CB 2.063 30.984 28.738 0.306 0.000 1.250 39 Q HN 0.895 nan 8.270 nan 0.000 0.447 40 S N 2.486 118.221 115.700 0.059 0.000 2.599 40 S HA 0.641 5.110 4.470 -0.001 0.000 0.294 40 S C -2.289 172.350 174.600 0.064 0.000 1.094 40 S CA -1.214 57.021 58.200 0.058 0.000 0.931 40 S CB 1.848 65.079 63.200 0.052 0.000 1.093 40 S HN 0.644 nan 8.310 nan 0.000 0.488 41 P HA 0.200 nan 4.420 nan 0.000 0.245 41 P C 0.146 177.479 177.300 0.055 0.000 1.212 41 P CA 0.530 63.668 63.100 0.062 0.000 0.774 41 P CB 0.180 31.921 31.700 0.068 0.000 0.999 42 E N 0.202 120.435 120.200 0.055 0.000 2.290 42 E HA 0.092 4.441 4.350 -0.001 0.000 0.197 42 E C 1.323 177.949 176.600 0.045 0.000 0.948 42 E CA 0.881 57.310 56.400 0.048 0.000 0.895 42 E CB 0.099 29.828 29.700 0.049 0.000 0.865 42 E HN 0.234 nan 8.360 nan 0.000 0.486 43 K N -0.443 119.986 120.400 0.048 0.000 2.483 43 K HA 0.349 4.669 4.320 -0.001 0.000 0.206 43 K C 0.549 177.182 176.600 0.055 0.000 1.086 43 K CA 0.270 56.586 56.287 0.047 0.000 1.052 43 K CB 1.701 34.228 32.500 0.045 0.000 0.904 43 K HN 0.183 nan 8.250 nan 0.000 0.557 44 G N 2.131 110.966 108.800 0.058 0.000 2.575 44 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.267 44 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.267 44 G C -0.337 174.615 174.900 0.087 0.000 1.264 44 G CA -0.540 44.600 45.100 0.067 0.000 0.935 44 G HN 0.133 nan 8.290 nan 0.000 0.568 45 L N 1.002 122.287 121.223 0.103 0.000 2.410 45 L HA 0.517 4.857 4.340 -0.001 0.000 0.273 45 L C 0.663 177.625 176.870 0.153 0.000 1.152 45 L CA 0.221 55.152 54.840 0.152 0.000 0.855 45 L CB 1.041 43.202 42.059 0.170 0.000 1.129 45 L HN 0.685 nan 8.230 nan 0.000 0.463 46 E N 2.834 123.130 120.200 0.160 0.000 2.263 46 E HA 0.132 4.482 4.350 -0.001 0.000 0.268 46 E C -1.518 175.204 176.600 0.203 0.000 0.884 46 E CA -0.845 55.650 56.400 0.158 0.000 0.766 46 E CB 1.382 31.130 29.700 0.080 0.000 1.196 46 E HN 0.459 nan 8.360 nan 0.000 0.416 47 W N 5.685 127.037 121.300 0.086 0.000 2.210 47 W HA 0.192 4.851 4.660 -0.000 0.000 0.330 47 W C -0.442 176.138 176.519 0.102 0.000 1.334 47 W CA 0.008 57.407 57.345 0.090 0.000 1.227 47 W CB 0.870 30.372 29.460 0.070 0.000 1.178 47 W HN 0.372 nan 8.180 nan 0.000 0.560 48 V N 4.610 124.115 119.914 -0.682 0.000 2.721 48 V HA 0.491 4.610 4.120 -0.001 0.000 0.236 48 V C 0.756 176.215 176.094 -1.058 0.000 1.116 48 V CA 0.973 62.906 62.300 -0.612 0.000 1.148 48 V CB -0.567 31.228 31.823 -0.045 0.000 0.886 48 V HN 0.735 nan 8.190 nan 0.000 0.490 49 A N -0.377 121.907 122.820 -0.893 0.000 2.599 49 A HA 0.776 5.096 4.320 -0.001 0.000 0.290 49 A C -1.287 176.320 177.584 0.038 0.000 1.101 49 A CA -0.380 51.315 52.037 -0.570 0.000 0.674 49 A CB 2.005 20.830 19.000 -0.292 0.000 1.277 49 A HN 0.234 nan 8.150 nan 0.000 0.419 50 E N 0.230 120.513 120.200 0.138 0.000 2.366 50 E HA 0.715 5.064 4.350 -0.001 0.000 0.278 50 E C -1.887 174.728 176.600 0.025 0.000 0.923 50 E CA -0.486 56.058 56.400 0.240 0.000 0.761 50 E CB 2.029 31.973 29.700 0.407 0.000 1.231 50 E HN 0.801 nan 8.360 nan 0.000 0.443 51 I N 1.906 122.496 120.570 0.033 0.000 3.174 51 I HA 0.215 4.385 4.170 -0.001 0.000 0.313 51 I C 0.912 176.995 176.117 -0.057 0.000 1.155 51 I CA 0.168 61.462 61.300 -0.011 0.000 0.977 51 I CB 1.905 39.958 38.000 0.089 0.000 1.248 51 I HN 0.929 nan 8.210 nan 0.000 0.453 52 S N 1.480 117.058 115.700 -0.203 0.000 2.435 52 S HA -0.394 4.075 4.470 -0.001 0.000 0.322 52 S C 0.730 175.272 174.600 -0.096 0.000 1.387 52 S CA 2.589 60.725 58.200 -0.107 0.000 1.240 52 S CB -1.870 61.300 63.200 -0.050 0.000 1.266 52 S HN 0.865 nan 8.310 nan 0.000 0.730 53 N N 1.988 120.608 118.700 -0.133 0.000 2.322 53 N HA 0.234 4.974 4.740 -0.001 0.000 0.194 53 N C 0.428 175.869 175.510 -0.114 0.000 1.126 53 N CA 0.434 53.429 53.050 -0.091 0.000 0.845 53 N CB -0.151 38.291 38.487 -0.075 0.000 0.976 53 N HN 0.720 nan 8.380 nan 0.000 0.475 54 N N 0.535 119.134 118.700 -0.169 0.000 2.747 54 N HA -0.268 4.471 4.740 -0.001 0.000 0.249 54 N C -1.032 174.491 175.510 0.020 0.000 1.107 54 N CA -0.046 52.957 53.050 -0.079 0.000 0.707 54 N CB -0.932 37.550 38.487 -0.008 0.000 1.054 54 N HN 0.317 nan 8.380 nan 0.000 0.555 55 Y N -3.503 116.792 120.300 -0.008 0.000 3.305 55 Y HA -0.299 4.251 4.550 -0.001 0.000 0.212 55 Y C 1.018 176.874 175.900 -0.073 0.000 1.248 55 Y CA 0.727 58.814 58.100 -0.022 0.000 1.359 55 Y CB -2.234 36.238 38.460 0.020 0.000 1.407 55 Y HN 0.433 nan 8.280 nan 0.000 0.572 56 A N 0.737 123.536 122.820 -0.036 0.000 2.565 56 A HA 0.402 4.721 4.320 -0.001 0.000 0.237 56 A C 0.929 178.375 177.584 -0.229 0.000 1.053 56 A CA 0.809 52.759 52.037 -0.145 0.000 0.755 56 A CB 0.087 18.977 19.000 -0.182 0.000 0.980 56 A HN 0.706 nan 8.150 nan 0.000 0.506 57 T N 0.420 114.790 114.554 -0.307 0.000 2.908 57 T HA 0.731 5.080 4.350 -0.001 0.000 0.290 57 T C -0.728 173.617 174.700 -0.591 0.000 1.034 57 T CA -0.655 61.243 62.100 -0.336 0.000 1.010 57 T CB 1.256 70.034 68.868 -0.150 0.000 1.068 57 T HN 0.710 nan 8.240 nan 0.000 0.481 58 H N 0.026 118.956 119.070 -0.233 0.000 2.856 58 H HA 0.537 5.093 4.556 -0.000 0.000 0.355 58 H C -1.471 173.741 175.328 -0.194 0.000 1.079 58 H CA -0.573 55.470 56.048 -0.009 0.000 1.240 58 H CB 1.391 31.259 29.762 0.176 0.000 1.701 58 H HN 0.617 nan 8.280 nan 0.000 0.527 59 Y N 0.415 120.830 120.300 0.192 0.000 2.509 59 Y HA 0.627 5.176 4.550 -0.001 0.000 0.341 59 Y C 0.307 176.132 175.900 -0.126 0.000 1.038 59 Y CA -1.274 56.762 58.100 -0.107 0.000 1.089 59 Y CB 1.344 39.758 38.460 -0.076 0.000 1.241 59 Y HN 0.718 nan 8.280 nan 0.000 0.468 60 A N 0.994 123.648 122.820 -0.276 0.000 2.407 60 A HA 0.199 4.519 4.320 -0.001 0.000 0.248 60 A C 1.303 178.892 177.584 0.009 0.000 1.082 60 A CA -0.294 51.702 52.037 -0.070 0.000 0.785 60 A CB 0.305 19.194 19.000 -0.184 0.000 1.020 60 A HN 0.930 nan 8.150 nan 0.000 0.489 61 E N 1.271 121.514 120.200 0.071 0.000 2.147 61 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 61 E C 2.138 178.718 176.600 -0.033 0.000 1.005 61 E CA 2.374 58.795 56.400 0.035 0.000 0.810 61 E CB -0.193 29.539 29.700 0.053 0.000 0.736 61 E HN 0.820 nan 8.360 nan 0.000 0.460 62 S N -1.139 114.523 115.700 -0.064 0.000 2.481 62 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 62 S C 1.741 176.198 174.600 -0.239 0.000 0.996 62 S CA 0.914 59.044 58.200 -0.116 0.000 0.942 62 S CB -0.022 63.121 63.200 -0.095 0.000 0.768 62 S HN 0.233 nan 8.310 nan 0.000 0.520 63 V N -2.919 116.803 119.914 -0.321 0.000 3.477 63 V HA 0.434 4.553 4.120 -0.001 0.000 0.297 63 V C 0.447 176.340 176.094 -0.334 0.000 1.433 63 V CA -0.636 61.312 62.300 -0.586 0.000 1.052 63 V CB -0.741 30.446 31.823 -1.060 0.000 0.895 63 V HN 0.239 nan 8.190 nan 0.000 0.438 64 K N 1.757 122.045 120.400 -0.187 0.000 2.453 64 K HA 0.371 4.691 4.320 -0.001 0.000 0.280 64 K C 1.324 177.815 176.600 -0.181 0.000 1.045 64 K CA 1.277 57.462 56.287 -0.170 0.000 1.059 64 K CB 0.020 32.484 32.500 -0.059 0.000 0.901 64 K HN 0.827 nan 8.250 nan 0.000 0.475 65 G N 3.684 112.338 108.800 -0.244 0.000 2.176 65 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.253 65 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.253 65 G C 0.713 175.556 174.900 -0.095 0.000 0.979 65 G CA 0.411 45.417 45.100 -0.157 0.000 0.641 65 G HN 0.725 nan 8.290 nan 0.000 0.530 66 R N -1.693 118.772 120.500 -0.059 0.000 2.470 66 R HA 0.358 4.697 4.340 -0.001 0.000 0.210 66 R C -0.010 176.491 176.300 0.334 0.000 0.873 66 R CA 0.094 56.261 56.100 0.111 0.000 1.015 66 R CB 0.507 30.888 30.300 0.136 0.000 1.348 66 R HN 0.230 nan 8.270 nan 0.000 0.650 67 F N 0.937 120.800 119.950 -0.146 0.000 2.458 67 F HA 0.462 4.989 4.527 -0.000 0.000 0.330 67 F C 0.197 175.936 175.800 -0.103 0.000 1.082 67 F CA -0.939 57.008 58.000 -0.088 0.000 0.995 67 F CB 2.025 41.027 39.000 0.004 0.000 1.170 67 F HN -0.316 nan 8.300 nan 0.000 0.478 68 T N 4.251 118.911 114.554 0.177 0.000 2.879 68 T HA 0.510 4.859 4.350 -0.001 0.000 0.290 68 T C -0.806 174.055 174.700 0.268 0.000 0.993 68 T CA -0.424 61.818 62.100 0.237 0.000 0.975 68 T CB 1.533 70.440 68.868 0.066 0.000 0.981 68 T HN 0.500 nan 8.240 nan 0.000 0.439 69 I N 3.364 124.165 120.570 0.384 0.000 2.460 69 I HA 0.744 4.913 4.170 -0.001 0.000 0.298 69 I C -0.317 175.923 176.117 0.205 0.000 0.989 69 I CA -0.165 61.274 61.300 0.232 0.000 1.173 69 I CB 1.142 39.241 38.000 0.165 0.000 1.338 69 I HN 0.812 nan 8.210 nan 0.000 0.456 70 S N 6.681 122.518 115.700 0.229 0.000 2.596 70 S HA 0.740 5.210 4.470 -0.001 0.000 0.270 70 S C -1.019 173.719 174.600 0.230 0.000 1.155 70 S CA -1.052 57.260 58.200 0.187 0.000 0.827 70 S CB 2.177 65.478 63.200 0.168 0.000 1.130 70 S HN 0.868 nan 8.310 nan 0.000 0.467 71 R N -0.156 120.422 120.500 0.131 0.000 2.836 71 R HA 0.781 5.120 4.340 -0.001 0.000 0.269 71 R C -2.087 174.279 176.300 0.110 0.000 1.010 71 R CA -0.797 55.402 56.100 0.164 0.000 0.930 71 R CB 1.391 31.856 30.300 0.275 0.000 1.218 71 R HN 0.579 nan 8.270 nan 0.000 0.473 72 D N 0.480 120.964 120.400 0.141 0.000 2.330 72 D HA 0.151 4.791 4.640 -0.001 0.000 0.249 72 D C -0.426 175.918 176.300 0.073 0.000 1.306 72 D CA -0.373 53.687 54.000 0.100 0.000 0.956 72 D CB 1.166 42.055 40.800 0.148 0.000 1.261 72 D HN 0.501 nan 8.370 nan 0.000 0.544 73 D N 0.675 121.197 120.400 0.203 0.000 2.228 73 D HA -0.179 4.461 4.640 -0.001 0.000 0.203 73 D C 1.982 178.339 176.300 0.094 0.000 0.988 73 D CA 1.372 55.536 54.000 0.274 0.000 0.864 73 D CB 0.166 41.167 40.800 0.335 0.000 0.928 73 D HN 0.509 nan 8.370 nan 0.000 0.469 74 S N 0.174 115.903 115.700 0.050 0.000 2.383 74 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 74 S C 1.610 176.177 174.600 -0.056 0.000 1.026 74 S CA 0.719 58.924 58.200 0.009 0.000 0.981 74 S CB -0.130 63.082 63.200 0.020 0.000 0.818 74 S HN 0.149 nan 8.310 nan 0.000 0.472 75 K N 1.028 121.371 120.400 -0.095 0.000 2.397 75 K HA 0.314 4.633 4.320 -0.001 0.000 0.202 75 K C -0.233 176.172 176.600 -0.325 0.000 1.022 75 K CA 0.284 56.484 56.287 -0.145 0.000 1.141 75 K CB 0.249 32.707 32.500 -0.069 0.000 0.857 75 K HN 0.307 nan 8.250 nan 0.000 0.514 76 S N 0.839 116.217 115.700 -0.536 0.000 3.559 76 S HA -0.144 4.326 4.470 -0.001 0.000 0.369 76 S C -0.304 173.484 174.600 -1.354 0.000 0.987 76 S CA 0.567 58.018 58.200 -1.248 0.000 1.187 76 S CB -1.315 61.442 63.200 -0.739 0.000 0.914 76 S HN 0.307 nan 8.310 nan 0.000 0.480 77 S N -0.295 114.823 115.700 -0.970 0.000 2.599 77 S HA 0.845 5.314 4.470 -0.001 0.000 0.294 77 S C -0.362 173.946 174.600 -0.488 0.000 1.094 77 S CA -0.554 57.256 58.200 -0.649 0.000 0.931 77 S CB 2.449 65.349 63.200 -0.499 0.000 1.093 77 S HN 0.675 nan 8.310 nan 0.000 0.488 78 V N 2.457 122.085 119.914 -0.476 0.000 2.808 78 V HA 0.704 4.823 4.120 -0.001 0.000 0.308 78 V C -2.319 173.612 176.094 -0.272 0.000 1.099 78 V CA -0.464 61.724 62.300 -0.187 0.000 0.920 78 V CB 1.409 33.358 31.823 0.209 0.000 1.014 78 V HN 0.888 nan 8.190 nan 0.000 0.425 79 Y N 5.407 125.899 120.300 0.321 0.000 2.598 79 Y HA 0.826 5.376 4.550 -0.001 0.000 0.340 79 Y C -0.480 175.455 175.900 0.058 0.000 1.038 79 Y CA -1.181 57.038 58.100 0.199 0.000 1.100 79 Y CB 2.060 40.550 38.460 0.049 0.000 1.281 79 Y HN 0.592 nan 8.280 nan 0.000 0.488 80 L N 2.443 123.586 121.223 -0.133 0.000 2.457 80 L HA 0.470 4.810 4.340 -0.001 0.000 0.266 80 L C -0.930 175.702 176.870 -0.397 0.000 0.979 80 L CA -0.588 53.986 54.840 -0.444 0.000 0.857 80 L CB 1.260 42.592 42.059 -1.212 0.000 1.213 80 L HN 0.685 nan 8.230 nan 0.000 0.418 81 Q N 4.201 123.851 119.800 -0.249 0.000 2.259 81 Q HA 0.847 5.186 4.340 -0.001 0.000 0.246 81 Q C -1.714 174.028 176.000 -0.429 0.000 0.920 81 Q CA 0.078 55.719 55.803 -0.270 0.000 0.895 81 Q CB 1.221 29.873 28.738 -0.144 0.000 1.220 81 Q HN 0.710 nan 8.270 nan 0.000 0.439 82 L N 2.299 123.559 121.223 0.061 0.000 2.731 82 L HA 0.538 4.877 4.340 -0.001 0.000 0.256 82 L C -0.812 176.103 176.870 0.076 0.000 0.947 82 L CA -0.709 54.187 54.840 0.093 0.000 0.914 82 L CB 2.165 44.240 42.059 0.028 0.000 1.470 82 L HN 0.652 nan 8.230 nan 0.000 0.421 83 R N 0.103 120.660 120.500 0.096 0.000 2.888 83 R HA 0.674 5.014 4.340 -0.001 0.000 0.266 83 R C 0.634 176.982 176.300 0.080 0.000 1.020 83 R CA -0.237 55.906 56.100 0.070 0.000 0.963 83 R CB 1.869 32.203 30.300 0.056 0.000 1.197 83 R HN 0.774 nan 8.270 nan 0.000 0.481 84 A N 1.115 123.974 122.820 0.066 0.000 1.948 84 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 84 A C 1.453 179.087 177.584 0.083 0.000 1.177 84 A CA 1.886 53.967 52.037 0.073 0.000 0.636 84 A CB -0.424 18.613 19.000 0.061 0.000 0.815 84 A HN 0.779 nan 8.150 nan 0.000 0.449 85 E N 0.602 120.846 120.200 0.074 0.000 2.265 85 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 85 E C 0.917 177.581 176.600 0.106 0.000 0.996 85 E CA 1.111 57.555 56.400 0.073 0.000 0.832 85 E CB -0.198 29.531 29.700 0.048 0.000 0.756 85 E HN 0.573 nan 8.360 nan 0.000 0.491 86 D N 0.257 120.746 120.400 0.148 0.000 2.363 86 D HA -0.022 4.617 4.640 -0.001 0.000 0.226 86 D C -0.054 176.421 176.300 0.292 0.000 1.020 86 D CA 0.470 54.626 54.000 0.259 0.000 0.892 86 D CB -0.152 40.848 40.800 0.333 0.000 0.900 86 D HN 0.044 nan 8.370 nan 0.000 0.531 87 T N 0.747 115.413 114.554 0.187 0.000 2.888 87 T HA 0.470 4.820 4.350 -0.001 0.000 0.301 87 T C 0.672 175.474 174.700 0.170 0.000 1.001 87 T CA 0.250 62.452 62.100 0.170 0.000 1.147 87 T CB 1.284 70.220 68.868 0.114 0.000 0.931 87 T HN 0.269 nan 8.240 nan 0.000 0.541 88 G N 2.014 110.934 108.800 0.200 0.000 2.341 88 G HA2 0.324 4.283 3.960 -0.001 0.000 0.293 88 G HA3 0.324 4.283 3.960 -0.001 0.000 0.293 88 G C -1.552 173.441 174.900 0.155 0.000 1.298 88 G CA -1.120 44.050 45.100 0.117 0.000 0.868 88 G HN 0.704 nan 8.290 nan 0.000 0.540 89 I N 0.649 121.236 120.570 0.027 0.000 2.342 89 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 89 I C -0.755 175.269 176.117 -0.155 0.000 1.010 89 I CA -0.558 60.715 61.300 -0.045 0.000 1.308 89 I CB 1.009 38.908 38.000 -0.168 0.000 1.400 89 I HN 0.339 nan 8.210 nan 0.000 0.488 90 Y N 5.964 126.174 120.300 -0.150 0.000 2.328 90 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 90 Y C -0.517 175.418 175.900 0.058 0.000 1.008 90 Y CA -0.540 57.592 58.100 0.053 0.000 1.129 90 Y CB 0.803 39.336 38.460 0.121 0.000 1.185 90 Y HN 0.318 nan 8.280 nan 0.000 0.476 91 Y N 1.384 121.945 120.300 0.436 0.000 2.387 91 Y HA 0.477 5.027 4.550 -0.001 0.000 0.336 91 Y C -0.013 175.836 175.900 -0.085 0.000 1.067 91 Y CA -1.058 57.195 58.100 0.254 0.000 1.114 91 Y CB 1.475 40.132 38.460 0.329 0.000 1.208 91 Y HN 0.599 nan 8.280 nan 0.000 0.458 92 c N 3.462 121.916 118.600 -0.244 0.000 2.319 92 c HA 0.843 5.413 4.570 -0.001 0.000 0.335 92 c C 0.011 173.817 174.090 -0.474 0.000 1.274 92 c CA -0.045 55.781 56.329 -0.838 0.000 1.806 92 c CB -0.981 40.977 42.510 -0.921 0.000 2.329 92 c HN 0.935 nan 8.230 nan 0.000 0.524 93 T N 3.561 117.773 114.554 -0.570 0.000 2.896 93 T HA 0.532 4.882 4.350 -0.001 0.000 0.297 93 T C -0.773 173.722 174.700 -0.340 0.000 1.108 93 T CA -0.723 61.033 62.100 -0.574 0.000 1.004 93 T CB 1.255 69.415 68.868 -1.180 0.000 1.159 93 T HN 0.955 nan 8.240 nan 0.000 0.499 94 R N 0.180 120.527 120.500 -0.255 0.000 2.457 94 R HA 0.600 4.940 4.340 -0.001 0.000 0.284 94 R C 0.500 176.711 176.300 -0.148 0.000 1.024 94 R CA -0.557 55.426 56.100 -0.195 0.000 1.025 94 R CB 0.714 30.803 30.300 -0.351 0.000 1.063 94 R HN 0.951 nan 8.270 nan 0.000 0.493 95 G N 1.956 110.737 108.800 -0.030 0.000 2.530 95 G HA2 0.285 4.245 3.960 -0.001 0.000 0.313 95 G HA3 0.285 4.245 3.960 -0.001 0.000 0.313 95 G C 0.141 175.016 174.900 -0.043 0.000 0.971 95 G CA -0.434 44.675 45.100 0.015 0.000 1.237 95 G HN 0.746 nan 8.290 nan 0.000 0.446 96 G N 0.840 109.582 108.800 -0.097 0.000 2.554 96 G HA2 0.435 4.394 3.960 -0.001 0.000 0.238 96 G HA3 0.435 4.394 3.960 -0.001 0.000 0.238 96 G C 1.219 176.074 174.900 -0.076 0.000 1.259 96 G CA 0.264 45.312 45.100 -0.086 0.000 0.843 96 G HN 0.871 nan 8.290 nan 0.000 0.582 97 A N 0.900 123.725 122.820 0.008 0.000 2.015 97 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 97 A C 2.368 179.891 177.584 -0.102 0.000 1.163 97 A CA 1.924 53.919 52.037 -0.070 0.000 0.646 97 A CB -0.443 18.556 19.000 -0.003 0.000 0.806 97 A HN 1.423 nan 8.150 nan 0.000 0.448 98 V N -3.267 116.598 119.914 -0.081 0.000 3.510 98 V HA 0.429 4.549 4.120 -0.001 0.000 0.270 98 V C 1.226 177.264 176.094 -0.093 0.000 1.201 98 V CA 0.602 62.852 62.300 -0.082 0.000 1.166 98 V CB -1.263 30.515 31.823 -0.075 0.000 0.825 98 V HN 1.518 nan 8.190 nan 0.000 0.484 99 G N 0.295 109.025 108.800 -0.117 0.000 2.207 99 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 99 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 99 G C -0.248 174.600 174.900 -0.087 0.000 1.053 99 G CA 0.134 45.167 45.100 -0.112 0.000 0.764 99 G HN 0.528 nan 8.290 nan 0.000 0.495 100 M N 1.519 121.119 119.600 0.000 0.000 2.111 100 M HA 0.309 4.789 4.480 -0.001 0.000 0.351 100 M C 1.136 177.473 176.300 0.060 0.000 1.214 100 M CA -0.292 54.986 55.300 -0.037 0.000 1.120 100 M CB 0.812 33.342 32.600 -0.116 0.000 1.443 100 M HN 0.308 nan 8.290 nan 0.000 0.429 101 D N 1.530 121.865 120.400 -0.108 0.000 2.183 101 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 101 D C -0.378 175.677 176.300 -0.408 0.000 0.962 101 D CA 1.283 55.111 54.000 -0.287 0.000 0.849 101 D CB 0.012 40.526 40.800 -0.478 0.000 0.978 101 D HN 0.356 nan 8.370 nan 0.000 0.488 102 Y N -0.904 119.399 120.300 0.006 0.000 2.350 102 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 102 Y C -0.770 175.204 175.900 0.123 0.000 0.961 102 Y CA -1.254 56.887 58.100 0.070 0.000 1.100 102 Y CB 1.250 39.639 38.460 -0.117 0.000 1.179 102 Y HN -0.167 nan 8.280 nan 0.000 0.454 103 W N 1.241 122.571 121.300 0.050 0.000 2.639 103 W HA 0.725 5.384 4.660 -0.001 0.000 0.347 103 W C 0.432 177.000 176.519 0.081 0.000 1.067 103 W CA -1.317 56.041 57.345 0.022 0.000 1.218 103 W CB 1.261 30.671 29.460 -0.082 0.000 1.393 103 W HN 0.663 nan 8.180 nan 0.000 0.557 104 G N 0.384 109.384 108.800 0.335 0.000 2.543 104 G HA2 0.341 4.301 3.960 -0.001 0.000 0.290 104 G HA3 0.341 4.301 3.960 -0.001 0.000 0.290 104 G C 0.276 175.395 174.900 0.364 0.000 1.310 104 G CA -0.446 44.814 45.100 0.268 0.000 1.025 104 G HN 0.532 nan 8.290 nan 0.000 0.502 105 Q N -1.094 118.866 119.800 0.267 0.000 2.297 105 Q HA 0.374 4.714 4.340 -0.001 0.000 0.204 105 Q C 1.148 177.333 176.000 0.309 0.000 0.962 105 Q CA 0.611 56.572 55.803 0.262 0.000 0.879 105 Q CB -0.190 28.642 28.738 0.155 0.000 0.947 105 Q HN 1.517 nan 8.270 nan 0.000 0.462 106 G N -0.769 108.173 108.800 0.236 0.000 2.690 106 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.686 106 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.686 106 G C -0.833 174.064 174.900 -0.004 0.000 1.277 106 G CA -0.364 44.717 45.100 -0.032 0.000 0.799 106 G HN 0.363 nan 8.290 nan 0.000 0.613 107 T N -0.485 114.064 114.554 -0.008 0.000 2.921 107 T HA 0.678 5.028 4.350 -0.001 0.000 0.297 107 T C 0.265 174.970 174.700 0.009 0.000 1.013 107 T CA 0.684 62.794 62.100 0.016 0.000 0.990 107 T CB 1.461 70.360 68.868 0.051 0.000 1.023 107 T HN 1.726 nan 8.240 nan 0.000 0.447 108 S N 2.977 118.665 115.700 -0.019 0.000 2.584 108 S HA 0.697 5.167 4.470 -0.001 0.000 0.273 108 S C -0.639 173.947 174.600 -0.023 0.000 1.311 108 S CA -0.422 57.774 58.200 -0.007 0.000 1.034 108 S CB 0.424 63.599 63.200 -0.042 0.000 0.939 108 S HN 0.609 nan 8.310 nan 0.000 0.513 109 V N 4.040 123.970 119.914 0.026 0.000 2.577 109 V HA 0.489 4.609 4.120 -0.001 0.000 0.303 109 V C -0.449 175.651 176.094 0.010 0.000 1.042 109 V CA -0.657 61.626 62.300 -0.029 0.000 0.872 109 V CB 2.112 33.871 31.823 -0.106 0.000 0.998 109 V HN 0.959 nan 8.190 nan 0.000 0.423 110 T N 4.041 118.577 114.554 -0.029 0.000 2.840 110 T HA 0.487 4.836 4.350 -0.001 0.000 0.287 110 T C -0.506 174.209 174.700 0.025 0.000 0.991 110 T CA -0.365 61.733 62.100 -0.003 0.000 0.964 110 T CB 1.578 70.400 68.868 -0.075 0.000 0.954 110 T HN 0.324 nan 8.240 nan 0.000 0.438 111 V N 3.592 123.541 119.914 0.060 0.000 2.318 111 V HA 0.738 4.857 4.120 -0.001 0.000 0.271 111 V C 0.144 176.294 176.094 0.094 0.000 1.030 111 V CA -0.274 62.063 62.300 0.063 0.000 0.844 111 V CB 0.909 32.771 31.823 0.064 0.000 1.015 111 V HN 0.912 nan 8.190 nan 0.000 0.460 112 S N 2.893 118.658 115.700 0.108 0.000 2.565 112 S HA 0.390 4.860 4.470 -0.001 0.000 0.269 112 S C 0.713 175.367 174.600 0.091 0.000 1.153 112 S CA 0.132 58.409 58.200 0.129 0.000 0.835 112 S CB 2.182 65.534 63.200 0.254 0.000 1.122 112 S HN 0.838 nan 8.310 nan 0.000 0.462 113 S N 1.504 117.232 115.700 0.047 0.000 2.575 113 S HA 0.478 4.948 4.470 -0.001 0.000 0.215 113 S C 0.729 175.322 174.600 -0.011 0.000 0.966 113 S CA 0.174 58.384 58.200 0.016 0.000 0.911 113 S CB -0.195 63.004 63.200 -0.001 0.000 0.780 113 S HN 1.093 nan 8.310 nan 0.000 0.514 114 A N 2.368 125.167 122.820 -0.035 0.000 2.316 114 A HA 0.620 4.940 4.320 -0.001 0.000 0.284 114 A C 0.679 178.259 177.584 -0.006 0.000 1.115 114 A CA -0.348 51.595 52.037 -0.157 0.000 0.812 114 A CB 0.305 18.985 19.000 -0.534 0.000 1.064 114 A HN 0.503 nan 8.150 nan 0.000 0.489 115 T N -0.735 113.814 114.554 -0.008 0.000 2.881 115 T HA 0.541 4.890 4.350 -0.001 0.000 0.278 115 T C 0.319 175.166 174.700 0.245 0.000 0.982 115 T CA -0.367 61.799 62.100 0.111 0.000 0.989 115 T CB 0.664 69.580 68.868 0.079 0.000 1.058 115 T HN 0.508 nan 8.240 nan 0.000 0.529 116 T N 2.348 117.057 114.554 0.258 0.000 2.901 116 T HA 0.442 4.792 4.350 -0.001 0.000 0.301 116 T C -0.159 174.733 174.700 0.320 0.000 1.012 116 T CA -0.124 62.171 62.100 0.325 0.000 1.135 116 T CB 0.403 69.394 68.868 0.204 0.000 0.936 116 T HN 0.763 nan 8.240 nan 0.000 0.539 117 T N 2.584 117.390 114.554 0.420 0.000 2.949 117 T HA 0.587 4.936 4.350 -0.001 0.000 0.300 117 T C 0.009 174.898 174.700 0.316 0.000 0.988 117 T CA -0.669 61.650 62.100 0.366 0.000 0.993 117 T CB 1.312 70.482 68.868 0.503 0.000 0.984 117 T HN 0.765 nan 8.240 nan 0.000 0.442 118 A N 5.385 128.330 122.820 0.209 0.000 2.407 118 A HA 0.639 4.959 4.320 -0.001 0.000 0.248 118 A C -2.036 175.551 177.584 0.005 0.000 1.082 118 A CA -1.166 50.932 52.037 0.102 0.000 0.785 118 A CB -0.232 18.828 19.000 0.100 0.000 1.020 118 A HN 0.540 nan 8.150 nan 0.000 0.489 119 P HA 0.196 nan 4.420 nan 0.000 0.274 119 P C -0.486 176.754 177.300 -0.101 0.000 1.231 119 P CA -0.132 62.930 63.100 -0.064 0.000 0.790 119 P CB 0.958 32.524 31.700 -0.223 0.000 0.951 120 S N 0.410 116.035 115.700 -0.125 0.000 2.475 120 S HA 0.438 4.907 4.470 -0.001 0.000 0.298 120 S C -0.265 174.034 174.600 -0.503 0.000 1.119 120 S CA -0.589 57.433 58.200 -0.296 0.000 1.085 120 S CB 0.875 63.916 63.200 -0.265 0.000 1.028 120 S HN 0.205 nan 8.310 nan 0.000 0.489 121 V N 4.381 123.944 119.914 -0.586 0.000 2.487 121 V HA 0.488 4.608 4.120 -0.001 0.000 0.298 121 V C -1.446 174.301 176.094 -0.577 0.000 1.028 121 V CA -0.690 61.309 62.300 -0.502 0.000 0.860 121 V CB 0.821 32.485 31.823 -0.265 0.000 0.991 121 V HN 0.798 nan 8.190 nan 0.000 0.427 122 Y N 5.451 125.758 120.300 0.012 0.000 2.468 122 Y HA 0.637 5.187 4.550 -0.001 0.000 0.342 122 Y C -2.251 173.670 175.900 0.035 0.000 1.021 122 Y CA -3.189 54.923 58.100 0.021 0.000 1.079 122 Y CB 1.765 40.239 38.460 0.023 0.000 1.226 122 Y HN 0.393 nan 8.280 nan 0.000 0.460 123 P HA 0.280 nan 4.420 nan 0.000 0.284 123 P C -1.089 176.296 177.300 0.141 0.000 1.253 123 P CA -0.211 62.980 63.100 0.151 0.000 0.800 123 P CB 1.443 33.228 31.700 0.142 0.000 0.961 124 L N 3.568 124.863 121.223 0.120 0.000 2.277 124 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 124 L C -0.090 176.809 176.870 0.048 0.000 1.028 124 L CA -0.780 54.109 54.840 0.083 0.000 0.835 124 L CB 1.470 43.575 42.059 0.076 0.000 1.215 124 L HN 0.110 nan 8.230 nan 0.000 0.425 125 V N 4.053 124.001 119.914 0.057 0.000 2.789 125 V HA 0.379 4.498 4.120 -0.001 0.000 0.311 125 V C -2.273 173.857 176.094 0.061 0.000 1.073 125 V CA -1.863 60.473 62.300 0.061 0.000 0.921 125 V CB 2.525 34.437 31.823 0.149 0.000 1.009 125 V HN 0.524 nan 8.190 nan 0.000 0.426 126 P HA 0.085 nan 4.420 nan 0.000 0.257 126 P C 0.533 177.886 177.300 0.088 0.000 1.269 126 P CA 0.236 63.376 63.100 0.067 0.000 1.122 126 P CB -0.033 31.718 31.700 0.084 0.000 1.285 127 G N 3.447 112.269 108.800 0.037 0.000 2.369 127 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.287 127 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.287 127 G C 0.535 175.464 174.900 0.049 0.000 1.009 127 G CA -0.360 44.767 45.100 0.046 0.000 1.393 127 G HN 0.680 nan 8.290 nan 0.000 0.432 128 C N 2.918 122.257 119.300 0.066 0.000 0.651 128 C HA 0.099 4.559 4.460 -0.001 0.000 0.544 128 C C 1.150 176.166 174.990 0.043 0.000 1.170 128 C CA 1.182 60.236 59.018 0.060 0.000 2.072 128 C CB -2.244 25.526 27.740 0.050 0.000 3.558 128 C HN 0.985 nan 8.230 nan 0.000 0.467 129 S N 3.271 118.998 115.700 0.045 0.000 2.752 129 S HA 0.567 5.037 4.470 -0.001 0.000 0.284 129 S C -1.479 173.140 174.600 0.032 0.000 1.189 129 S CA -0.585 57.634 58.200 0.032 0.000 0.835 129 S CB 1.323 64.538 63.200 0.024 0.000 1.192 129 S HN 0.760 nan 8.310 nan 0.000 0.506 130 D N 2.061 122.475 120.400 0.024 0.000 2.210 130 D HA 0.262 4.902 4.640 -0.001 0.000 0.249 130 D C -0.539 175.773 176.300 0.020 0.000 1.078 130 D CA 0.031 54.044 54.000 0.022 0.000 0.875 130 D CB 1.282 42.092 40.800 0.016 0.000 1.175 130 D HN 0.484 nan 8.370 nan 0.000 0.440 131 T N 1.236 115.804 114.554 0.023 0.000 2.891 131 T HA 0.138 4.488 4.350 -0.001 0.000 0.258 131 T C 0.607 175.313 174.700 0.010 0.000 0.942 131 T CA 0.069 62.180 62.100 0.019 0.000 1.200 131 T CB -0.464 68.418 68.868 0.024 0.000 0.922 131 T HN 0.372 nan 8.240 nan 0.000 0.585 132 S N 1.649 117.352 115.700 0.004 0.000 2.539 132 S HA 0.550 5.020 4.470 -0.001 0.000 0.185 132 S C 0.175 174.771 174.600 -0.006 0.000 1.181 132 S CA -0.674 57.526 58.200 -0.000 0.000 1.216 132 S CB 0.494 63.695 63.200 0.002 0.000 1.476 132 S HN 0.816 nan 8.310 nan 0.000 0.395 133 G N 0.586 109.379 108.800 -0.011 0.000 3.967 133 G HA2 0.453 4.413 3.960 -0.001 0.000 0.275 133 G HA3 0.453 4.413 3.960 -0.001 0.000 0.275 133 G C -0.325 174.557 174.900 -0.029 0.000 3.717 133 G CA -0.248 44.840 45.100 -0.020 0.000 0.565 133 G HN 0.913 nan 8.290 nan 0.000 0.255 134 S N -0.128 115.556 115.700 -0.026 0.000 3.688 134 S HA -0.188 4.282 4.470 -0.001 0.000 0.729 134 S C 1.552 176.128 174.600 -0.040 0.000 0.940 134 S CA 0.766 58.946 58.200 -0.033 0.000 1.261 134 S CB -0.437 62.738 63.200 -0.043 0.000 1.528 134 S HN 0.917 nan 8.310 nan 0.000 0.497 135 S N 0.874 116.557 115.700 -0.028 0.000 2.388 135 S HA 0.148 4.618 4.470 -0.001 0.000 0.223 135 S C 0.816 175.407 174.600 -0.015 0.000 1.034 135 S CA 0.827 59.022 58.200 -0.008 0.000 0.963 135 S CB 0.346 63.555 63.200 0.016 0.000 0.827 135 S HN 0.789 nan 8.310 nan 0.000 0.481 136 V N 2.165 122.054 119.914 -0.041 0.000 2.656 136 V HA 0.531 4.650 4.120 -0.001 0.000 0.307 136 V C -1.228 174.753 176.094 -0.188 0.000 1.051 136 V CA -0.340 61.911 62.300 -0.082 0.000 0.893 136 V CB 2.008 33.811 31.823 -0.033 0.000 0.999 136 V HN 0.201 nan 8.190 nan 0.000 0.426 137 T N 8.026 122.465 114.554 -0.193 0.000 2.779 137 T HA 0.726 5.076 4.350 -0.001 0.000 0.280 137 T C -0.811 173.713 174.700 -0.294 0.000 0.987 137 T CA -0.213 61.746 62.100 -0.235 0.000 0.966 137 T CB 1.102 69.877 68.868 -0.154 0.000 0.933 137 T HN 0.412 nan 8.240 nan 0.000 0.442 138 L N 2.084 123.076 121.223 -0.386 0.000 2.301 138 L HA 0.980 5.320 4.340 -0.001 0.000 0.264 138 L C 0.622 177.352 176.870 -0.234 0.000 1.016 138 L CA -0.402 54.224 54.840 -0.355 0.000 0.821 138 L CB 1.912 43.658 42.059 -0.522 0.000 1.346 138 L HN 0.867 nan 8.230 nan 0.000 0.429 139 G N -1.059 107.746 108.800 0.008 0.000 2.608 139 G HA2 0.557 4.517 3.960 -0.001 0.000 0.291 139 G HA3 0.557 4.517 3.960 -0.001 0.000 0.291 139 G C -2.163 172.938 174.900 0.335 0.000 1.425 139 G CA -0.440 44.801 45.100 0.235 0.000 0.787 139 G HN 0.592 nan 8.290 nan 0.000 0.484 140 c N 0.118 118.913 118.600 0.325 0.000 2.364 140 c HA 0.617 5.187 4.570 -0.001 0.000 0.324 140 c C -0.274 173.879 174.090 0.105 0.000 1.234 140 c CA -0.583 55.827 56.329 0.135 0.000 1.417 140 c CB 0.407 42.887 42.510 -0.050 0.000 2.101 140 c HN 0.737 nan 8.230 nan 0.000 0.466 141 L N 5.397 126.684 121.223 0.106 0.000 2.261 141 L HA 0.578 4.918 4.340 -0.001 0.000 0.289 141 L C -0.417 176.490 176.870 0.062 0.000 1.059 141 L CA 0.339 55.256 54.840 0.129 0.000 0.816 141 L CB 0.791 42.978 42.059 0.214 0.000 1.191 141 L HN 0.524 nan 8.230 nan 0.000 0.431 142 V N 6.411 126.366 119.914 0.069 0.000 2.318 142 V HA 0.430 4.550 4.120 -0.001 0.000 0.271 142 V C 0.246 176.448 176.094 0.180 0.000 1.030 142 V CA -0.578 61.752 62.300 0.050 0.000 0.844 142 V CB 0.440 32.281 31.823 0.030 0.000 1.015 142 V HN 0.723 nan 8.190 nan 0.000 0.460 143 K N 2.446 122.920 120.400 0.124 0.000 2.306 143 K HA 0.694 5.013 4.320 -0.001 0.000 0.236 143 K C 0.849 177.539 176.600 0.149 0.000 1.013 143 K CA -0.519 55.866 56.287 0.163 0.000 0.857 143 K CB 1.734 34.343 32.500 0.183 0.000 1.214 143 K HN 0.793 nan 8.250 nan 0.000 0.449 144 G N 1.703 110.553 108.800 0.084 0.000 2.393 144 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.299 144 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.299 144 G C -0.605 174.448 174.900 0.255 0.000 0.990 144 G CA 1.105 46.218 45.100 0.023 0.000 1.118 144 G HN 0.541 nan 8.290 nan 0.000 0.513 145 Y N -2.195 118.293 120.300 0.312 0.000 2.562 145 Y HA 0.879 5.429 4.550 -0.001 0.000 0.343 145 Y C -0.602 175.587 175.900 0.482 0.000 1.025 145 Y CA -3.256 54.982 58.100 0.229 0.000 1.082 145 Y CB 1.582 39.911 38.460 -0.218 0.000 1.264 145 Y HN 0.471 nan 8.280 nan 0.000 0.478 146 F N 3.527 123.742 119.950 0.443 0.000 2.654 146 F HA 0.598 5.125 4.527 -0.001 0.000 0.314 146 F C -3.041 172.988 175.800 0.381 0.000 1.116 146 F CA -1.957 56.260 58.000 0.363 0.000 1.017 146 F CB 2.194 41.270 39.000 0.128 0.000 1.285 146 F HN 0.467 nan 8.300 nan 0.000 0.448 147 P HA 0.242 nan 4.420 nan 0.000 0.317 147 P C -1.002 176.130 177.300 -0.279 0.000 1.307 147 P CA -0.180 62.324 63.100 -0.994 0.000 0.749 147 P CB 1.172 32.282 31.700 -0.985 0.000 1.377 148 E N -0.131 119.747 120.200 -0.538 0.000 2.314 148 E HA 0.328 4.678 4.350 -0.001 0.000 0.262 148 E C -1.866 174.625 176.600 -0.183 0.000 1.093 148 E CA -1.922 54.276 56.400 -0.336 0.000 0.908 148 E CB 0.514 29.856 29.700 -0.597 0.000 1.091 148 E HN 0.357 nan 8.360 nan 0.000 0.425 149 P HA 0.333 nan 4.420 nan 0.000 0.307 149 P C -1.313 175.954 177.300 -0.055 0.000 1.307 149 P CA -0.526 62.536 63.100 -0.062 0.000 0.814 149 P CB 1.383 33.050 31.700 -0.056 0.000 1.311 150 V N -0.119 119.723 119.914 -0.120 0.000 2.733 150 V HA 0.403 4.523 4.120 -0.001 0.000 0.306 150 V C -0.001 176.013 176.094 -0.134 0.000 1.084 150 V CA -0.399 61.769 62.300 -0.220 0.000 0.905 150 V CB 1.993 33.442 31.823 -0.625 0.000 1.010 150 V HN 0.861 nan 8.190 nan 0.000 0.424 151 T N 2.208 116.694 114.554 -0.114 0.000 2.859 151 T HA 0.845 5.194 4.350 -0.001 0.000 0.281 151 T C -0.782 173.848 174.700 -0.118 0.000 1.005 151 T CA -0.678 61.373 62.100 -0.082 0.000 1.025 151 T CB 1.730 70.566 68.868 -0.053 0.000 0.977 151 T HN 0.370 nan 8.240 nan 0.000 0.458 152 V N 2.883 122.737 119.914 -0.100 0.000 2.604 152 V HA 0.662 4.781 4.120 -0.001 0.000 0.305 152 V C -0.188 175.812 176.094 -0.156 0.000 1.043 152 V CA -0.910 61.284 62.300 -0.176 0.000 0.888 152 V CB 1.686 33.418 31.823 -0.152 0.000 0.995 152 V HN 0.975 nan 8.190 nan 0.000 0.429 153 K N 2.417 122.639 120.400 -0.296 0.000 2.480 153 K HA 0.649 4.968 4.320 -0.001 0.000 0.258 153 K C -1.932 174.398 176.600 -0.449 0.000 0.990 153 K CA -0.686 55.491 56.287 -0.184 0.000 0.857 153 K CB 2.698 35.144 32.500 -0.090 0.000 1.384 153 K HN 0.552 nan 8.250 nan 0.000 0.446 154 W N 0.892 122.165 121.300 -0.045 0.000 2.702 154 W HA 0.322 4.982 4.660 -0.001 0.000 0.331 154 W C -0.145 176.370 176.519 -0.007 0.000 1.049 154 W CA -0.351 56.966 57.345 -0.046 0.000 1.230 154 W CB 1.121 30.562 29.460 -0.032 0.000 1.408 154 W HN 0.605 nan 8.180 nan 0.000 0.492 155 N N 2.737 121.541 118.700 0.174 0.000 2.721 155 N HA -0.294 4.445 4.740 -0.001 0.000 0.249 155 N C -0.505 175.223 175.510 0.364 0.000 1.072 155 N CA 1.576 54.777 53.050 0.252 0.000 0.710 155 N CB -1.979 36.661 38.487 0.256 0.000 0.993 155 N HN 0.757 nan 8.380 nan 0.000 0.547 156 Y N -3.243 117.077 120.300 0.032 0.000 4.604 156 Y HA -0.247 4.302 4.550 -0.001 0.000 0.230 156 Y C 1.654 177.571 175.900 0.027 0.000 1.066 156 Y CA 1.923 60.030 58.100 0.011 0.000 1.990 156 Y CB -1.644 36.823 38.460 0.012 0.000 1.619 156 Y HN 0.542 nan 8.280 nan 0.000 0.649 157 G N -2.112 106.788 108.800 0.168 0.000 2.278 157 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.210 157 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.210 157 G C 1.191 176.171 174.900 0.134 0.000 1.000 157 G CA 0.585 45.766 45.100 0.135 0.000 0.635 157 G HN 1.294 nan 8.290 nan 0.000 0.495 158 A N -0.192 122.720 122.820 0.154 0.000 1.940 158 A HA 0.292 4.612 4.320 -0.001 0.000 0.219 158 A C 1.360 179.012 177.584 0.114 0.000 1.176 158 A CA 1.713 53.823 52.037 0.121 0.000 0.631 158 A CB -0.111 18.965 19.000 0.127 0.000 0.814 158 A HN 1.060 nan 8.150 nan 0.000 0.446 159 L N 1.476 122.788 121.223 0.148 0.000 2.259 159 L HA 0.349 4.688 4.340 -0.001 0.000 0.288 159 L C 0.616 177.561 176.870 0.126 0.000 1.051 159 L CA 0.928 55.844 54.840 0.127 0.000 0.824 159 L CB 0.737 42.893 42.059 0.162 0.000 1.206 159 L HN 0.383 nan 8.230 nan 0.000 0.429 160 S N 0.524 116.268 115.700 0.072 0.000 2.787 160 S HA 0.220 4.690 4.470 -0.001 0.000 0.255 160 S C 0.490 175.102 174.600 0.020 0.000 1.051 160 S CA -0.430 57.809 58.200 0.064 0.000 1.124 160 S CB 0.303 63.544 63.200 0.069 0.000 1.104 160 S HN 0.459 nan 8.310 nan 0.000 0.623 161 S N 1.807 117.504 115.700 -0.005 0.000 2.475 161 S HA 0.601 5.070 4.470 -0.001 0.000 0.281 161 S C 1.021 175.583 174.600 -0.063 0.000 1.198 161 S CA 0.154 58.339 58.200 -0.024 0.000 1.063 161 S CB 0.811 63.999 63.200 -0.020 0.000 0.972 161 S HN 1.210 nan 8.310 nan 0.000 0.486 162 G N 2.042 110.807 108.800 -0.060 0.000 2.176 162 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.252 162 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.252 162 G C -0.038 174.781 174.900 -0.135 0.000 1.024 162 G CA -0.104 44.942 45.100 -0.090 0.000 0.755 162 G HN 0.661 nan 8.290 nan 0.000 0.507 163 V N 1.453 121.306 119.914 -0.102 0.000 2.465 163 V HA 0.627 4.747 4.120 -0.001 0.000 0.279 163 V C 0.472 176.547 176.094 -0.032 0.000 1.045 163 V CA -0.507 61.725 62.300 -0.112 0.000 0.938 163 V CB 1.422 33.248 31.823 0.005 0.000 0.986 163 V HN 0.350 nan 8.190 nan 0.000 0.467 164 R N 3.032 123.516 120.500 -0.026 0.000 2.476 164 R HA 0.554 4.894 4.340 -0.001 0.000 0.305 164 R C -0.943 175.398 176.300 0.069 0.000 0.965 164 R CA -0.434 55.675 56.100 0.015 0.000 0.867 164 R CB 1.967 32.257 30.300 -0.015 0.000 1.176 164 R HN 0.652 nan 8.270 nan 0.000 0.447 165 T N 2.357 116.959 114.554 0.081 0.000 2.892 165 T HA 0.199 4.548 4.350 -0.001 0.000 0.311 165 T C 0.576 175.324 174.700 0.079 0.000 1.033 165 T CA -0.660 61.500 62.100 0.099 0.000 0.991 165 T CB 1.405 70.340 68.868 0.111 0.000 0.981 165 T HN 0.407 nan 8.240 nan 0.000 0.457 166 V N 2.201 122.162 119.914 0.080 0.000 3.237 166 V HA 0.621 4.741 4.120 -0.001 0.000 0.305 166 V C 0.815 176.962 176.094 0.087 0.000 1.096 166 V CA -0.734 61.610 62.300 0.074 0.000 1.130 166 V CB 0.678 32.544 31.823 0.072 0.000 1.048 166 V HN 0.901 nan 8.190 nan 0.000 0.484 167 S N 2.208 117.959 115.700 0.085 0.000 2.617 167 S HA 0.462 4.932 4.470 -0.001 0.000 0.269 167 S C 0.345 175.023 174.600 0.129 0.000 1.292 167 S CA -0.004 58.255 58.200 0.100 0.000 1.010 167 S CB 0.903 64.156 63.200 0.087 0.000 0.944 167 S HN 2.005 nan 8.310 nan 0.000 0.536 168 S N 0.874 116.675 115.700 0.167 0.000 2.593 168 S HA 0.539 5.008 4.470 -0.001 0.000 0.269 168 S C -0.285 174.444 174.600 0.214 0.000 1.334 168 S CA -0.705 57.635 58.200 0.232 0.000 1.015 168 S CB 0.280 63.671 63.200 0.318 0.000 0.912 168 S HN 0.909 nan 8.310 nan 0.000 0.541 169 V N 2.245 122.269 119.914 0.184 0.000 2.686 169 V HA 0.447 4.567 4.120 -0.001 0.000 0.306 169 V C -0.692 175.374 176.094 -0.048 0.000 1.065 169 V CA -0.857 61.493 62.300 0.083 0.000 0.894 169 V CB 1.520 33.373 31.823 0.049 0.000 1.004 169 V HN 0.913 nan 8.190 nan 0.000 0.424 170 L N 4.338 125.441 121.223 -0.199 0.000 2.265 170 L HA 0.674 5.014 4.340 -0.001 0.000 0.288 170 L C -0.325 176.406 176.870 -0.233 0.000 1.058 170 L CA 0.766 55.313 54.840 -0.487 0.000 0.809 170 L CB 0.962 42.632 42.059 -0.648 0.000 1.179 170 L HN 0.872 nan 8.230 nan 0.000 0.429 171 Q N 2.820 122.514 119.800 -0.178 0.000 2.340 171 Q HA 0.361 4.701 4.340 -0.001 0.000 0.276 171 Q C 0.031 176.020 176.000 -0.018 0.000 1.048 171 Q CA -0.259 55.499 55.803 -0.076 0.000 0.832 171 Q CB 1.965 30.685 28.738 -0.031 0.000 1.373 171 Q HN 0.743 nan 8.270 nan 0.000 0.409 172 S N 1.609 117.304 115.700 -0.008 0.000 3.445 172 S HA -0.269 4.200 4.470 -0.001 0.000 0.319 172 S C 0.756 175.392 174.600 0.060 0.000 1.209 172 S CA 1.450 59.678 58.200 0.048 0.000 0.934 172 S CB -1.581 61.680 63.200 0.102 0.000 0.999 172 S HN 1.409 nan 8.310 nan 0.000 0.582 173 G N -1.343 107.384 108.800 -0.123 0.000 2.157 173 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.239 173 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.239 173 G C -0.148 174.307 174.900 -0.743 0.000 0.982 173 G CA 0.216 45.069 45.100 -0.412 0.000 0.650 173 G HN 0.689 nan 8.290 nan 0.000 0.527 174 F N -1.102 118.748 119.950 -0.166 0.000 2.603 174 F HA 0.781 5.307 4.527 -0.000 0.000 0.317 174 F C 0.146 175.769 175.800 -0.295 0.000 1.066 174 F CA -1.540 56.387 58.000 -0.122 0.000 0.941 174 F CB 1.145 40.112 39.000 -0.055 0.000 1.291 174 F HN -0.016 nan 8.300 nan 0.000 0.472 175 Y N 0.333 120.533 120.300 -0.166 0.000 2.488 175 Y HA 0.662 5.211 4.550 -0.001 0.000 0.325 175 Y C 0.222 175.837 175.900 -0.476 0.000 1.204 175 Y CA -0.544 57.292 58.100 -0.440 0.000 1.229 175 Y CB 1.984 39.926 38.460 -0.862 0.000 1.274 175 Y HN 0.548 nan 8.280 nan 0.000 0.493 176 S N 1.356 117.032 115.700 -0.040 0.000 2.565 176 S HA 0.793 5.262 4.470 -0.001 0.000 0.274 176 S C -1.816 172.913 174.600 0.214 0.000 1.144 176 S CA -0.860 57.421 58.200 0.134 0.000 0.849 176 S CB 1.399 64.662 63.200 0.104 0.000 1.103 176 S HN 0.842 nan 8.310 nan 0.000 0.455 177 L N -1.659 119.711 121.223 0.246 0.000 2.828 177 L HA 1.028 5.368 4.340 -0.001 0.000 0.264 177 L C -0.889 176.071 176.870 0.150 0.000 1.106 177 L CA -0.666 54.288 54.840 0.190 0.000 0.955 177 L CB 0.989 43.173 42.059 0.208 0.000 1.558 177 L HN 0.729 nan 8.230 nan 0.000 0.386 178 S N -0.528 115.249 115.700 0.127 0.000 2.546 178 S HA 0.829 5.299 4.470 -0.001 0.000 0.274 178 S C -1.236 173.445 174.600 0.135 0.000 1.121 178 S CA -0.574 57.700 58.200 0.123 0.000 0.887 178 S CB 1.723 64.987 63.200 0.106 0.000 1.094 178 S HN 0.865 nan 8.310 nan 0.000 0.474 179 S N 1.786 117.597 115.700 0.186 0.000 2.614 179 S HA 0.785 5.254 4.470 -0.001 0.000 0.288 179 S C -1.696 173.123 174.600 0.366 0.000 1.137 179 S CA -0.538 57.829 58.200 0.278 0.000 0.992 179 S CB 0.082 63.483 63.200 0.335 0.000 1.026 179 S HN 0.463 nan 8.310 nan 0.000 0.486 180 L N 3.773 125.081 121.223 0.142 0.000 2.371 180 L HA 0.844 5.183 4.340 -0.001 0.000 0.262 180 L C -0.398 176.236 176.870 -0.392 0.000 1.006 180 L CA -0.855 53.923 54.840 -0.102 0.000 0.818 180 L CB 1.829 43.840 42.059 -0.081 0.000 1.354 180 L HN 0.445 nan 8.230 nan 0.000 0.415 181 V N -0.274 119.222 119.914 -0.697 0.000 3.007 181 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 181 V C -0.919 174.888 176.094 -0.478 0.000 1.120 181 V CA -0.084 61.794 62.300 -0.703 0.000 0.980 181 V CB 2.713 33.827 31.823 -1.182 0.000 1.033 181 V HN 0.827 nan 8.190 nan 0.000 0.429 182 T N 4.982 119.339 114.554 -0.328 0.000 2.797 182 T HA 0.707 5.057 4.350 -0.001 0.000 0.279 182 T C -0.612 173.967 174.700 -0.202 0.000 0.991 182 T CA -0.256 61.700 62.100 -0.239 0.000 0.979 182 T CB 1.312 70.085 68.868 -0.158 0.000 0.943 182 T HN 1.138 nan 8.240 nan 0.000 0.444 183 V N 1.263 121.069 119.914 -0.181 0.000 3.078 183 V HA 0.786 4.905 4.120 -0.001 0.000 0.311 183 V C -3.177 172.890 176.094 -0.044 0.000 1.138 183 V CA -3.420 58.815 62.300 -0.108 0.000 1.007 183 V CB 1.813 33.568 31.823 -0.113 0.000 1.045 183 V HN 0.478 nan 8.190 nan 0.000 0.432 184 P HA 0.177 nan 4.420 nan 0.000 0.267 184 P C 0.917 178.261 177.300 0.072 0.000 1.205 184 P CA 0.375 63.491 63.100 0.027 0.000 0.765 184 P CB 0.818 32.536 31.700 0.029 0.000 0.828 185 S N 0.929 116.672 115.700 0.072 0.000 2.571 185 S HA -0.150 4.320 4.470 -0.001 0.000 0.245 185 S C 1.384 176.054 174.600 0.117 0.000 0.976 185 S CA 1.275 59.545 58.200 0.116 0.000 0.954 185 S CB -1.005 62.246 63.200 0.085 0.000 0.756 185 S HN 0.546 nan 8.310 nan 0.000 0.535 186 S N 1.516 117.273 115.700 0.094 0.000 2.510 186 S HA -0.021 4.449 4.470 -0.001 0.000 0.230 186 S C 1.712 176.366 174.600 0.091 0.000 1.066 186 S CA 0.523 58.766 58.200 0.072 0.000 0.941 186 S CB -1.303 61.926 63.200 0.047 0.000 0.829 186 S HN 0.633 nan 8.310 nan 0.000 0.530 187 T N -1.918 112.703 114.554 0.111 0.000 3.541 187 T HA 0.160 4.509 4.350 -0.001 0.000 0.255 187 T C -0.425 174.423 174.700 0.246 0.000 1.158 187 T CA -0.254 61.925 62.100 0.132 0.000 1.000 187 T CB -1.058 67.873 68.868 0.105 0.000 1.008 187 T HN 0.594 nan 8.240 nan 0.000 0.568 188 W N 0.594 121.900 121.300 0.009 0.000 3.818 188 W HA 0.431 5.091 4.660 -0.000 0.000 0.283 188 W C -2.915 173.611 176.519 0.012 0.000 1.265 188 W CA -1.920 55.432 57.345 0.013 0.000 1.226 188 W CB 1.245 30.710 29.460 0.008 0.000 1.281 188 W HN -0.145 nan 8.180 nan 0.000 0.539 189 P HA -0.041 nan 4.420 nan 0.000 0.249 189 P C 1.566 178.660 177.300 -0.344 0.000 1.229 189 P CA 1.460 63.975 63.100 -0.974 0.000 0.788 189 P CB 0.336 31.427 31.700 -1.015 0.000 1.072 190 S N -1.218 114.382 115.700 -0.167 0.000 2.380 190 S HA -0.230 4.240 4.470 -0.001 0.000 0.229 190 S C 1.002 175.592 174.600 -0.017 0.000 1.043 190 S CA 1.146 59.305 58.200 -0.068 0.000 1.038 190 S CB -0.912 62.275 63.200 -0.022 0.000 0.872 190 S HN 0.274 nan 8.310 nan 0.000 0.456 191 Q N 0.488 120.312 119.800 0.041 0.000 2.248 191 Q HA 0.473 4.813 4.340 -0.001 0.000 0.263 191 Q C -0.981 175.118 176.000 0.165 0.000 1.007 191 Q CA -0.535 55.326 55.803 0.098 0.000 0.877 191 Q CB 1.538 30.348 28.738 0.120 0.000 1.315 191 Q HN 0.123 nan 8.270 nan 0.000 0.454 192 T N 1.301 115.951 114.554 0.159 0.000 2.761 192 T HA 0.314 4.664 4.350 -0.001 0.000 0.296 192 T C -0.579 174.270 174.700 0.248 0.000 0.934 192 T CA -0.295 61.924 62.100 0.197 0.000 1.091 192 T CB 0.336 69.293 68.868 0.149 0.000 0.896 192 T HN 0.193 nan 8.240 nan 0.000 0.515 193 V N 6.044 126.148 119.914 0.316 0.000 2.444 193 V HA 0.631 4.751 4.120 -0.001 0.000 0.294 193 V C -0.064 176.203 176.094 0.289 0.000 1.022 193 V CA -0.882 61.593 62.300 0.292 0.000 0.850 193 V CB 1.225 33.180 31.823 0.219 0.000 0.992 193 V HN 0.860 nan 8.190 nan 0.000 0.426 194 I N 3.023 123.744 120.570 0.253 0.000 2.934 194 I HA 0.904 5.074 4.170 -0.001 0.000 0.306 194 I C -0.314 175.734 176.117 -0.116 0.000 1.110 194 I CA -0.590 60.762 61.300 0.088 0.000 1.019 194 I CB 2.287 40.278 38.000 -0.014 0.000 1.227 194 I HN 0.680 nan 8.210 nan 0.000 0.434 195 c N 2.429 120.750 118.600 -0.465 0.000 2.411 195 c HA 0.631 5.200 4.570 -0.001 0.000 0.330 195 c C -0.712 172.985 174.090 -0.655 0.000 1.224 195 c CA -0.531 55.173 56.329 -1.041 0.000 1.770 195 c CB 0.894 42.506 42.510 -1.496 0.000 2.297 195 c HN 0.830 nan 8.230 nan 0.000 0.507 196 N N 2.318 120.631 118.700 -0.646 0.000 2.518 196 N HA 0.387 5.126 4.740 -0.001 0.000 0.254 196 N C -1.219 174.070 175.510 -0.368 0.000 0.979 196 N CA -0.203 52.573 53.050 -0.456 0.000 0.930 196 N CB 2.015 40.241 38.487 -0.434 0.000 1.152 196 N HN 0.626 nan 8.380 nan 0.000 0.505 197 V N 1.653 121.385 119.914 -0.304 0.000 2.350 197 V HA 0.511 4.631 4.120 -0.001 0.000 0.276 197 V C 0.260 176.245 176.094 -0.182 0.000 1.028 197 V CA -0.693 61.459 62.300 -0.248 0.000 0.860 197 V CB 0.933 32.607 31.823 -0.249 0.000 0.990 197 V HN 0.674 nan 8.190 nan 0.000 0.453 198 A N 3.655 126.384 122.820 -0.151 0.000 2.317 198 A HA 0.753 5.072 4.320 -0.001 0.000 0.327 198 A C -0.730 176.817 177.584 -0.062 0.000 1.178 198 A CA -0.435 51.544 52.037 -0.097 0.000 0.817 198 A CB 0.672 19.622 19.000 -0.084 0.000 1.189 198 A HN 0.945 nan 8.150 nan 0.000 0.489 199 H N 3.210 122.182 119.070 -0.163 0.000 2.854 199 H HA 0.422 4.978 4.556 -0.001 0.000 0.275 199 H C -2.498 172.764 175.328 -0.110 0.000 1.198 199 H CA -1.943 54.000 56.048 -0.175 0.000 1.489 199 H CB 1.405 31.056 29.762 -0.185 0.000 1.519 199 H HN 0.322 nan 8.280 nan 0.000 0.503 200 P HA -0.236 nan 4.420 nan 0.000 0.216 200 P C 1.337 178.458 177.300 -0.298 0.000 1.157 200 P CA 2.395 65.358 63.100 -0.228 0.000 0.880 200 P CB 0.197 31.792 31.700 -0.174 0.000 0.791 201 A N -0.334 122.191 122.820 -0.493 0.000 1.978 201 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 201 A C 2.102 179.533 177.584 -0.255 0.000 1.170 201 A CA 2.380 54.188 52.037 -0.382 0.000 0.636 201 A CB -1.348 17.397 19.000 -0.425 0.000 0.810 201 A HN 0.387 nan 8.150 nan 0.000 0.448 202 S N -2.171 113.360 115.700 -0.281 0.000 2.559 202 S HA 0.262 4.731 4.470 -0.001 0.000 0.226 202 S C 0.486 175.067 174.600 -0.032 0.000 1.000 202 S CA 0.333 58.512 58.200 -0.033 0.000 0.948 202 S CB -0.163 63.145 63.200 0.180 0.000 0.870 202 S HN 0.502 nan 8.310 nan 0.000 0.497 203 K N 0.607 120.955 120.400 -0.087 0.000 3.035 203 K HA -0.142 4.177 4.320 -0.001 0.000 0.262 203 K C -0.006 176.579 176.600 -0.026 0.000 1.024 203 K CA 0.716 56.969 56.287 -0.057 0.000 0.748 203 K CB -2.505 29.969 32.500 -0.043 0.000 1.247 203 K HN 0.677 nan 8.250 nan 0.000 0.482 204 V N -2.267 117.642 119.914 -0.009 0.000 2.630 204 V HA 0.685 4.804 4.120 -0.001 0.000 0.305 204 V C -0.232 175.849 176.094 -0.023 0.000 1.046 204 V CA -0.798 61.501 62.300 -0.001 0.000 0.934 204 V CB 2.321 34.158 31.823 0.023 0.000 1.003 204 V HN 0.142 nan 8.190 nan 0.000 0.451 205 D N 3.204 123.582 120.400 -0.037 0.000 2.593 205 D HA 0.486 5.125 4.640 -0.001 0.000 0.251 205 D C -1.336 174.917 176.300 -0.079 0.000 1.140 205 D CA -0.223 53.739 54.000 -0.063 0.000 0.855 205 D CB 1.924 42.697 40.800 -0.045 0.000 1.267 205 D HN 0.830 nan 8.370 nan 0.000 0.532 206 L N 4.881 126.033 121.223 -0.119 0.000 2.333 206 L HA 0.570 4.910 4.340 -0.001 0.000 0.280 206 L C -0.902 175.862 176.870 -0.177 0.000 1.004 206 L CA -0.635 54.128 54.840 -0.129 0.000 0.820 206 L CB 1.199 43.177 42.059 -0.135 0.000 1.247 206 L HN 0.374 nan 8.230 nan 0.000 0.416 207 I N 5.539 126.018 120.570 -0.152 0.000 2.355 207 I HA 0.404 4.574 4.170 -0.001 0.000 0.288 207 I C -0.481 175.557 176.117 -0.133 0.000 0.999 207 I CA -0.461 60.727 61.300 -0.187 0.000 1.163 207 I CB 1.505 39.412 38.000 -0.155 0.000 1.316 207 I HN 0.516 nan 8.210 nan 0.000 0.454 208 K N 6.974 127.281 120.400 -0.154 0.000 2.443 208 K HA 0.406 4.725 4.320 -0.001 0.000 0.252 208 K C -0.973 175.606 176.600 -0.035 0.000 0.933 208 K CA -0.626 55.613 56.287 -0.081 0.000 0.792 208 K CB 1.858 34.304 32.500 -0.089 0.000 1.185 208 K HN 0.668 nan 8.250 nan 0.000 0.425 209 E N 4.020 124.241 120.200 0.036 0.000 2.133 209 E HA 0.394 4.743 4.350 -0.001 0.000 0.274 209 E C -2.585 174.115 176.600 0.167 0.000 0.930 209 E CA -2.250 54.215 56.400 0.108 0.000 0.770 209 E CB 1.420 31.190 29.700 0.116 0.000 1.104 209 E HN 0.186 nan 8.360 nan 0.000 0.403 210 P HA 0.144 nan 4.420 nan 0.000 0.281 210 P C -1.067 176.524 177.300 0.485 0.000 1.286 210 P CA -0.146 63.139 63.100 0.308 0.000 0.772 210 P CB 1.265 33.117 31.700 0.253 0.000 0.862 211 S N 1.466 117.376 115.700 0.350 0.000 2.638 211 S HA 0.427 4.896 4.470 -0.001 0.000 0.298 211 S C 1.798 176.543 174.600 0.241 0.000 1.111 211 S CA -0.227 58.113 58.200 0.232 0.000 1.027 211 S CB 1.409 64.665 63.200 0.094 0.000 1.064 211 S HN 0.554 nan 8.310 nan 0.000 0.525 212 G N 1.930 110.675 108.800 -0.092 0.000 2.503 212 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.221 212 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.221 212 G C -1.380 173.564 174.900 0.073 0.000 1.131 212 G CA 0.395 45.437 45.100 -0.097 0.000 0.756 212 G HN 0.592 nan 8.290 nan 0.000 0.572 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.134 63.100 0.056 0.000 0.800 213 P CB 0.000 31.743 31.700 0.072 0.000 0.726